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 3oi7_1_C DATA FIRST_RESID 4 DATA SEQUENCE LTPRCIIVRA GQTEWSKSGQ YTGLTDLPLT PYGEGQXLRT GESVFRNNQF DATA SEQUENCE LNPDNITYIF TSPRLRARQT VDLVLKPLSD EQRAKIRVVV DDDLREWEYG DATA SEQUENCE DYEGXLTREI IELRKSRGLD KERPWNIWRD GCENGETTQQ IGLRLSRAIA DATA SEQUENCE RIQNLHRKHQ SEGRASDIXV FAHGHALRYF AAIWFGLGVQ KKCETIEEIQ DATA SEQUENCE NVKSYDDDTV PYVKLESYRH LVDNPCFLLD AGGIGVLSYA HHNIDEPALE DATA SEQUENCE LAGPFVSPPE 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.918 176.870 0.080 0.000 1.165 4 L CA 0.000 54.906 54.840 0.110 0.000 0.813 4 L CB 0.000 42.098 42.059 0.065 0.000 0.961 5 T N 2.640 117.176 114.554 -0.031 0.000 2.871 5 T HA 0.152 4.501 4.350 -0.002 0.000 0.296 5 T C -2.393 172.292 174.700 -0.025 0.000 0.998 5 T CA -0.577 61.454 62.100 -0.115 0.000 1.162 5 T CB 0.110 68.810 68.868 -0.281 0.000 0.947 5 T HN 0.194 nan 8.240 nan 0.000 0.536 6 P HA 0.224 nan 4.420 nan 0.000 0.267 6 P C -0.011 177.209 177.300 -0.134 0.000 1.200 6 P CA -0.123 62.882 63.100 -0.158 0.000 0.772 6 P CB 0.595 32.037 31.700 -0.430 0.000 0.855 7 R N 1.132 121.577 120.500 -0.092 0.000 2.795 7 R HA 0.627 4.965 4.340 -0.002 0.000 0.275 7 R C -1.251 175.188 176.300 0.232 0.000 0.981 7 R CA -0.780 55.328 56.100 0.013 0.000 0.917 7 R CB 1.851 32.142 30.300 -0.014 0.000 1.202 7 R HN 0.436 nan 8.270 nan 0.000 0.469 8 C N 4.421 123.757 119.300 0.058 0.000 2.281 8 C HA 0.515 4.973 4.460 -0.002 0.000 0.323 8 C C -0.286 174.616 174.990 -0.147 0.000 1.270 8 C CA -0.633 58.387 59.018 0.002 0.000 1.559 8 C CB -0.482 27.110 27.740 -0.247 0.000 2.239 8 C HN 0.587 nan 8.230 nan 0.000 0.488 9 I N 8.474 128.998 120.570 -0.077 0.000 2.297 9 I HA 0.284 4.453 4.170 -0.002 0.000 0.291 9 I C 0.464 176.438 176.117 -0.239 0.000 1.033 9 I CA -0.134 61.075 61.300 -0.152 0.000 1.253 9 I CB 0.490 38.429 38.000 -0.101 0.000 1.396 9 I HN 0.647 nan 8.210 nan 0.000 0.476 10 I N 4.975 125.371 120.570 -0.290 0.000 2.365 10 I HA 0.662 4.831 4.170 -0.002 0.000 0.291 10 I C -0.554 175.335 176.117 -0.381 0.000 1.004 10 I CA -0.600 60.488 61.300 -0.353 0.000 1.311 10 I CB 1.679 39.489 38.000 -0.317 0.000 1.401 10 I HN 0.144 nan 8.210 nan 0.000 0.491 11 V N 6.036 125.647 119.914 -0.504 0.000 2.525 11 V HA 0.441 4.559 4.120 -0.002 0.000 0.299 11 V C 0.051 175.953 176.094 -0.320 0.000 1.034 11 V CA -0.633 61.361 62.300 -0.511 0.000 0.863 11 V CB 1.525 32.758 31.823 -0.984 0.000 0.999 11 V HN 0.829 nan 8.190 nan 0.000 0.423 12 R N 3.373 123.775 120.500 -0.163 0.000 2.390 12 R HA 0.651 4.990 4.340 -0.002 0.000 0.291 12 R C 0.539 176.841 176.300 0.003 0.000 1.070 12 R CA -0.051 56.014 56.100 -0.059 0.000 1.014 12 R CB 1.056 31.356 30.300 -0.000 0.000 1.007 12 R HN 0.938 nan 8.270 nan 0.000 0.466 13 A N 3.194 126.038 122.820 0.039 0.000 2.609 13 A HA 0.138 4.456 4.320 -0.002 0.000 0.232 13 A C 0.700 178.350 177.584 0.109 0.000 1.041 13 A CA 0.663 52.762 52.037 0.103 0.000 0.753 13 A CB -0.104 18.978 19.000 0.136 0.000 0.966 13 A HN 0.943 nan 8.150 nan 0.000 0.510 14 G N 0.071 108.937 108.800 0.109 0.000 2.631 14 G HA2 0.372 4.331 3.960 -0.002 0.000 0.271 14 G HA3 0.372 4.331 3.960 -0.002 0.000 0.271 14 G C 0.288 175.265 174.900 0.127 0.000 1.302 14 G CA -0.129 45.032 45.100 0.103 0.000 1.002 14 G HN 1.029 nan 8.290 nan 0.000 0.519 15 Q N -0.780 119.110 119.800 0.151 0.000 2.349 15 Q HA 0.302 4.640 4.340 -0.002 0.000 0.287 15 Q C 0.355 176.447 176.000 0.153 0.000 1.044 15 Q CA 0.490 56.400 55.803 0.178 0.000 0.918 15 Q CB 0.326 29.224 28.738 0.266 0.000 1.242 15 Q HN 0.658 nan 8.270 nan 0.000 0.405 16 T N -0.519 114.124 114.554 0.149 0.000 2.888 16 T HA 0.281 4.630 4.350 -0.002 0.000 0.288 16 T C 0.704 175.492 174.700 0.147 0.000 1.063 16 T CA -0.845 61.329 62.100 0.123 0.000 1.010 16 T CB 1.204 70.130 68.868 0.097 0.000 1.214 16 T HN 0.626 nan 8.240 nan 0.000 0.533 17 E N -0.140 120.134 120.200 0.123 0.000 2.085 17 E HA -0.129 4.220 4.350 -0.002 0.000 0.194 17 E C 1.447 178.257 176.600 0.349 0.000 0.994 17 E CA 1.511 58.024 56.400 0.187 0.000 0.801 17 E CB -0.113 29.680 29.700 0.156 0.000 0.743 17 E HN 0.701 nan 8.360 nan 0.000 0.453 18 W N 0.997 122.342 121.300 0.075 0.000 2.453 18 W HA -0.057 4.602 4.660 -0.001 0.000 0.289 18 W C 2.824 179.391 176.519 0.081 0.000 1.215 18 W CA 1.159 58.552 57.345 0.080 0.000 1.297 18 W CB -1.096 28.422 29.460 0.097 0.000 1.113 18 W HN 0.092 nan 8.180 nan 0.000 0.551 19 S N 1.104 116.993 115.700 0.315 0.000 2.383 19 S HA -0.210 4.259 4.470 -0.002 0.000 0.227 19 S C 1.801 176.491 174.600 0.150 0.000 1.026 19 S CA 1.556 59.882 58.200 0.210 0.000 0.981 19 S CB -0.542 62.770 63.200 0.188 0.000 0.818 19 S HN 0.422 nan 8.310 nan 0.000 0.472 20 K N 1.775 122.261 120.400 0.143 0.000 2.155 20 K HA 0.018 4.337 4.320 -0.002 0.000 0.203 20 K C 1.968 178.613 176.600 0.076 0.000 1.052 20 K CA 1.562 57.904 56.287 0.091 0.000 0.948 20 K CB -0.505 32.035 32.500 0.067 0.000 0.728 20 K HN 0.501 nan 8.250 nan 0.000 0.448 21 S N -0.843 114.917 115.700 0.100 0.000 2.575 21 S HA 0.249 4.718 4.470 -0.002 0.000 0.215 21 S C 1.364 175.993 174.600 0.047 0.000 0.966 21 S CA -0.047 58.191 58.200 0.064 0.000 0.911 21 S CB 0.218 63.457 63.200 0.065 0.000 0.780 21 S HN 0.659 nan 8.310 nan 0.000 0.514 22 G N 0.844 109.688 108.800 0.074 0.000 2.141 22 G HA2 -0.231 3.727 3.960 -0.002 0.000 0.242 22 G HA3 -0.231 3.727 3.960 -0.002 0.000 0.242 22 G C -0.251 174.709 174.900 0.099 0.000 0.982 22 G CA -0.071 45.074 45.100 0.075 0.000 0.662 22 G HN 0.605 nan 8.290 nan 0.000 0.527 23 Q N -0.537 119.294 119.800 0.052 0.000 2.261 23 Q HA 0.465 4.804 4.340 -0.002 0.000 0.252 23 Q C -0.386 175.685 176.000 0.118 0.000 0.915 23 Q CA -0.555 55.197 55.803 -0.085 0.000 0.915 23 Q CB 1.042 29.437 28.738 -0.571 0.000 1.204 23 Q HN 0.480 nan 8.270 nan 0.000 0.421 24 Y N 1.535 121.700 120.300 -0.225 0.000 2.531 24 Y HA 0.068 4.616 4.550 -0.004 0.000 0.347 24 Y C 0.242 176.296 175.900 0.257 0.000 1.024 24 Y CA -0.497 57.501 58.100 -0.171 0.000 1.306 24 Y CB 0.672 38.730 38.460 -0.671 0.000 1.149 24 Y HN 0.424 nan 8.280 nan 0.000 0.527 25 T N 2.806 117.731 114.554 0.619 0.000 2.756 25 T HA 0.381 4.729 4.350 -0.002 0.000 0.290 25 T C 0.728 175.761 174.700 0.556 0.000 0.985 25 T CA -0.562 61.954 62.100 0.693 0.000 0.955 25 T CB 1.503 70.661 68.868 0.485 0.000 0.930 25 T HN 0.898 nan 8.240 nan 0.000 0.451 26 G N 1.430 110.510 108.800 0.467 0.000 2.560 26 G HA2 0.275 4.234 3.960 -0.002 0.000 0.212 26 G HA3 0.275 4.234 3.960 -0.002 0.000 0.212 26 G C 0.982 175.895 174.900 0.020 0.000 2.038 26 G CA -0.514 44.661 45.100 0.124 0.000 0.728 26 G HN 0.594 nan 8.290 nan 0.000 0.784 27 L N 1.499 122.758 121.223 0.060 0.000 2.291 27 L HA 0.095 4.434 4.340 -0.002 0.000 0.214 27 L C 0.940 177.825 176.870 0.026 0.000 1.120 27 L CA 0.406 55.263 54.840 0.029 0.000 0.799 27 L CB -0.535 41.548 42.059 0.040 0.000 0.925 27 L HN 0.130 nan 8.230 nan 0.000 0.446 28 T N 0.372 114.958 114.554 0.053 0.000 2.792 28 T HA -0.085 4.263 4.350 -0.002 0.000 0.286 28 T C 0.308 174.938 174.700 -0.116 0.000 0.970 28 T CA 0.038 62.104 62.100 -0.055 0.000 1.187 28 T CB 0.318 69.071 68.868 -0.192 0.000 0.915 28 T HN 0.007 nan 8.240 nan 0.000 0.529 29 D N 3.938 124.283 120.400 -0.093 0.000 2.801 29 D HA 0.139 4.778 4.640 -0.002 0.000 0.232 29 D C 0.267 176.504 176.300 -0.105 0.000 1.128 29 D CA -0.171 53.788 54.000 -0.067 0.000 1.003 29 D CB -0.492 40.290 40.800 -0.029 0.000 1.110 29 D HN 0.493 nan 8.370 nan 0.000 0.477 30 L N 2.072 123.192 121.223 -0.173 0.000 2.456 30 L HA 0.233 4.572 4.340 -0.002 0.000 0.272 30 L C -1.594 175.231 176.870 -0.075 0.000 1.189 30 L CA -1.301 53.425 54.840 -0.191 0.000 0.846 30 L CB 0.364 42.236 42.059 -0.312 0.000 1.111 30 L HN 0.150 nan 8.230 nan 0.000 0.475 31 P HA 0.225 nan 4.420 nan 0.000 0.281 31 P C -0.763 176.544 177.300 0.012 0.000 1.281 31 P CA -0.711 62.382 63.100 -0.011 0.000 0.811 31 P CB 0.857 32.551 31.700 -0.011 0.000 1.154 32 L N 0.517 121.760 121.223 0.034 0.000 2.453 32 L HA 0.136 4.474 4.340 -0.002 0.000 0.272 32 L C 1.590 178.494 176.870 0.056 0.000 1.182 32 L CA -0.186 54.687 54.840 0.056 0.000 0.858 32 L CB -0.138 41.953 42.059 0.053 0.000 1.120 32 L HN 0.516 nan 8.230 nan 0.000 0.474 33 T N -0.004 114.600 114.554 0.084 0.000 2.791 33 T HA 0.055 4.404 4.350 -0.002 0.000 0.323 33 T C -1.705 173.051 174.700 0.093 0.000 1.082 33 T CA -1.219 60.939 62.100 0.096 0.000 1.084 33 T CB 0.562 69.512 68.868 0.138 0.000 0.992 33 T HN 0.403 nan 8.240 nan 0.000 0.547 34 P HA -0.114 nan 4.420 nan 0.000 0.216 34 P C 1.167 178.523 177.300 0.093 0.000 1.150 34 P CA 1.075 64.221 63.100 0.076 0.000 0.843 34 P CB -0.218 31.528 31.700 0.076 0.000 0.787 35 Y N 0.488 120.807 120.300 0.032 0.000 2.181 35 Y HA -0.105 4.445 4.550 0.000 0.000 0.288 35 Y C 2.446 178.369 175.900 0.038 0.000 1.146 35 Y CA 2.060 60.181 58.100 0.034 0.000 1.164 35 Y CB -1.048 37.433 38.460 0.036 0.000 0.982 35 Y HN -0.118 nan 8.280 nan 0.000 0.515 36 G N -0.209 108.653 108.800 0.104 0.000 2.432 36 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.219 36 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.219 36 G C 1.416 176.299 174.900 -0.028 0.000 1.135 36 G CA 1.014 46.141 45.100 0.045 0.000 0.767 36 G HN 0.540 nan 8.290 nan 0.000 0.550 37 E N 0.245 120.433 120.200 -0.021 0.000 2.028 37 E HA -0.039 4.310 4.350 -0.002 0.000 0.191 37 E C 2.835 179.394 176.600 -0.068 0.000 0.988 37 E CA 0.639 57.023 56.400 -0.025 0.000 0.799 37 E CB -0.457 29.239 29.700 -0.007 0.000 0.755 37 E HN 0.355 nan 8.360 nan 0.000 0.447 38 G N 1.865 110.594 108.800 -0.117 0.000 2.469 38 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.219 38 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.219 38 G C 1.031 175.810 174.900 -0.201 0.000 1.150 38 G CA 0.570 45.578 45.100 -0.153 0.000 0.763 38 G HN 0.232 nan 8.290 nan 0.000 0.561 42 R N 0.168 120.661 120.500 -0.011 0.000 2.115 42 R HA -0.037 4.302 4.340 -0.002 0.000 0.230 42 R C 1.746 178.053 176.300 0.011 0.000 1.111 42 R CA 1.821 57.918 56.100 -0.006 0.000 0.976 42 R CB -0.329 29.955 30.300 -0.027 0.000 0.870 42 R HN 0.288 nan 8.270 nan 0.000 0.445 43 T N 0.104 114.666 114.554 0.013 0.000 2.708 43 T HA -0.100 4.249 4.350 -0.002 0.000 0.266 43 T C 1.920 176.635 174.700 0.025 0.000 1.037 43 T CA 1.567 63.680 62.100 0.022 0.000 1.146 43 T CB -0.419 68.462 68.868 0.022 0.000 0.865 43 T HN 0.528 nan 8.240 nan 0.000 0.435 44 G N 0.933 109.776 108.800 0.071 0.000 2.422 44 G HA2 -0.176 3.782 3.960 -0.002 0.000 0.218 44 G HA3 -0.176 3.782 3.960 -0.002 0.000 0.218 44 G C 1.463 176.466 174.900 0.172 0.000 1.146 44 G CA 0.724 45.916 45.100 0.154 0.000 0.769 44 G HN 0.492 nan 8.290 nan 0.000 0.547 45 E N 0.177 120.438 120.200 0.101 0.000 2.077 45 E HA -0.087 4.261 4.350 -0.002 0.000 0.193 45 E C 2.717 179.326 176.600 0.015 0.000 0.989 45 E CA 1.042 57.485 56.400 0.071 0.000 0.800 45 E CB -0.149 29.573 29.700 0.037 0.000 0.746 45 E HN 0.371 nan 8.360 nan 0.000 0.452 46 S N 0.195 115.888 115.700 -0.012 0.000 2.353 46 S HA -0.176 4.293 4.470 -0.002 0.000 0.222 46 S C 2.227 176.724 174.600 -0.173 0.000 1.035 46 S CA 1.654 59.817 58.200 -0.062 0.000 1.025 46 S CB -0.294 62.913 63.200 0.012 0.000 0.902 46 S HN 0.283 nan 8.310 nan 0.000 0.440 47 V N -1.551 118.267 119.914 -0.160 0.000 2.548 47 V HA 0.118 4.237 4.120 -0.002 0.000 0.249 47 V C 1.829 177.681 176.094 -0.404 0.000 1.055 47 V CA 1.498 63.627 62.300 -0.285 0.000 1.065 47 V CB -1.020 30.615 31.823 -0.313 0.000 0.681 47 V HN 0.467 nan 8.190 nan 0.000 0.462 48 F N -0.058 119.860 119.950 -0.052 0.000 2.505 48 F HA 0.392 4.917 4.527 -0.002 0.000 0.289 48 F C 2.517 178.267 175.800 -0.083 0.000 1.101 48 F CA 0.522 58.491 58.000 -0.051 0.000 1.446 48 F CB -0.195 38.794 39.000 -0.019 0.000 1.123 48 F HN 0.004 nan 8.300 nan 0.000 0.564 49 R N 0.252 120.797 120.500 0.076 0.000 1.921 49 R HA 0.150 4.489 4.340 -0.002 0.000 0.190 49 R C 1.780 178.042 176.300 -0.063 0.000 1.595 49 R CA 0.650 56.759 56.100 0.016 0.000 1.236 49 R CB -1.036 29.280 30.300 0.027 0.000 1.010 49 R HN 0.125 nan 8.270 nan 0.000 0.482 50 N N 1.399 120.048 118.700 -0.084 0.000 2.166 50 N HA -0.080 4.658 4.740 -0.002 0.000 0.186 50 N C 0.320 175.718 175.510 -0.188 0.000 1.019 50 N CA 0.973 53.961 53.050 -0.103 0.000 0.856 50 N CB -0.213 38.230 38.487 -0.074 0.000 0.993 50 N HN 0.292 nan 8.380 nan 0.000 0.426 51 N N 0.572 119.066 118.700 -0.343 0.000 2.457 51 N HA 0.230 4.968 4.740 -0.002 0.000 0.290 51 N C -0.630 174.571 175.510 -0.515 0.000 1.232 51 N CA -0.352 52.335 53.050 -0.605 0.000 0.852 51 N CB 1.257 38.899 38.487 -1.409 0.000 1.313 51 N HN -0.053 nan 8.380 nan 0.000 0.522 52 Q N 0.631 120.151 119.800 -0.466 0.000 2.851 52 Q HA 0.302 4.641 4.340 -0.002 0.000 0.331 52 Q C -0.098 175.818 176.000 -0.139 0.000 0.979 52 Q CA -0.274 55.386 55.803 -0.238 0.000 0.955 52 Q CB 0.167 28.848 28.738 -0.094 0.000 1.298 52 Q HN 0.466 nan 8.270 nan 0.000 0.432 53 F N -0.240 119.636 119.950 -0.123 0.000 2.234 53 F HA -0.001 4.525 4.527 -0.003 0.000 0.299 53 F C 0.598 176.315 175.800 -0.139 0.000 1.087 53 F CA 0.631 58.542 58.000 -0.149 0.000 1.340 53 F CB 0.045 38.951 39.000 -0.157 0.000 1.031 53 F HN 0.213 nan 8.300 nan 0.000 0.500 54 L N 0.232 121.447 121.223 -0.014 0.000 2.346 54 L HA 0.366 4.705 4.340 -0.002 0.000 0.276 54 L C -0.314 176.652 176.870 0.161 0.000 1.006 54 L CA -0.849 53.992 54.840 0.002 0.000 0.817 54 L CB 1.564 43.513 42.059 -0.184 0.000 1.272 54 L HN -0.191 nan 8.230 nan 0.000 0.421 55 N N 3.308 122.114 118.700 0.175 0.000 2.444 55 N HA 0.338 5.077 4.740 -0.002 0.000 0.262 55 N C -2.074 173.553 175.510 0.195 0.000 0.974 55 N CA -2.182 50.973 53.050 0.175 0.000 0.933 55 N CB 1.966 40.509 38.487 0.093 0.000 1.137 55 N HN 0.176 nan 8.380 nan 0.000 0.498 56 P HA -0.092 nan 4.420 nan 0.000 0.216 56 P C 0.300 177.622 177.300 0.036 0.000 1.150 56 P CA 1.094 64.230 63.100 0.061 0.000 0.837 56 P CB 0.359 31.993 31.700 -0.110 0.000 0.786 57 D N -1.214 119.202 120.400 0.026 0.000 2.221 57 D HA -0.130 4.508 4.640 -0.002 0.000 0.204 57 D C 1.305 177.619 176.300 0.023 0.000 0.982 57 D CA 0.964 54.971 54.000 0.011 0.000 0.857 57 D CB -0.709 40.096 40.800 0.009 0.000 0.934 57 D HN 0.210 nan 8.370 nan 0.000 0.475 58 N N -0.037 118.695 118.700 0.054 0.000 2.353 58 N HA 0.077 4.816 4.740 -0.002 0.000 0.185 58 N C 0.356 175.920 175.510 0.090 0.000 1.098 58 N CA -0.003 53.087 53.050 0.066 0.000 0.872 58 N CB 0.767 39.301 38.487 0.078 0.000 0.970 58 N HN 0.260 nan 8.380 nan 0.000 0.467 59 I N 1.164 121.793 120.570 0.097 0.000 2.416 59 I HA 0.024 4.192 4.170 -0.002 0.000 0.288 59 I C 1.567 177.719 176.117 0.059 0.000 1.051 59 I CA -0.056 61.316 61.300 0.121 0.000 1.375 59 I CB 1.267 39.355 38.000 0.147 0.000 1.407 59 I HN 0.045 nan 8.210 nan 0.000 0.516 60 T N 2.384 116.997 114.554 0.098 0.000 3.087 60 T HA 0.171 4.519 4.350 -0.002 0.000 0.237 60 T C 0.181 174.819 174.700 -0.104 0.000 0.990 60 T CA 0.243 62.346 62.100 0.006 0.000 1.160 60 T CB 0.010 68.937 68.868 0.099 0.000 0.923 60 T HN 0.286 nan 8.240 nan 0.000 0.442 61 Y N 0.243 120.612 120.300 0.116 0.000 2.446 61 Y HA 0.697 5.245 4.550 -0.003 0.000 0.345 61 Y C -0.598 175.325 175.900 0.038 0.000 0.984 61 Y CA -1.548 56.568 58.100 0.026 0.000 1.058 61 Y CB 1.910 40.422 38.460 0.087 0.000 1.220 61 Y HN 0.126 nan 8.280 nan 0.000 0.455 62 I N 3.919 124.512 120.570 0.038 0.000 2.410 62 I HA 0.302 4.470 4.170 -0.002 0.000 0.286 62 I C -1.318 174.759 176.117 -0.067 0.000 1.009 62 I CA -0.517 60.843 61.300 0.100 0.000 1.111 62 I CB 1.035 39.073 38.000 0.063 0.000 1.262 62 I HN 0.394 nan 8.210 nan 0.000 0.443 63 F N 3.770 123.830 119.950 0.182 0.000 2.421 63 F HA 0.525 5.051 4.527 -0.003 0.000 0.337 63 F C 0.621 176.499 175.800 0.131 0.000 1.105 63 F CA -0.400 57.671 58.000 0.119 0.000 1.049 63 F CB 1.972 41.011 39.000 0.065 0.000 1.139 63 F HN 0.229 nan 8.300 nan 0.000 0.479 64 T N 1.763 116.455 114.554 0.230 0.000 2.912 64 T HA 0.361 4.709 4.350 -0.002 0.000 0.299 64 T C -0.471 174.313 174.700 0.139 0.000 1.052 64 T CA -0.611 61.584 62.100 0.159 0.000 0.996 64 T CB 1.267 70.155 68.868 0.033 0.000 1.070 64 T HN 0.699 nan 8.240 nan 0.000 0.465 65 S N 4.090 119.855 115.700 0.109 0.000 2.559 65 S HA 0.175 4.643 4.470 -0.002 0.000 0.282 65 S C -1.256 173.427 174.600 0.137 0.000 1.336 65 S CA -0.711 57.575 58.200 0.144 0.000 1.037 65 S CB 0.512 63.826 63.200 0.189 0.000 0.853 65 S HN 0.648 nan 8.310 nan 0.000 0.523 66 P HA 0.017 nan 4.420 nan 0.000 0.233 66 P C -0.068 177.293 177.300 0.102 0.000 1.167 66 P CA 0.305 63.467 63.100 0.104 0.000 0.770 66 P CB 0.046 31.800 31.700 0.091 0.000 0.837 67 R N 0.527 121.122 120.500 0.159 0.000 2.585 67 R HA -0.006 4.333 4.340 -0.002 0.000 0.275 67 R C 1.566 177.935 176.300 0.115 0.000 1.018 67 R CA -0.254 55.937 56.100 0.153 0.000 1.072 67 R CB -0.321 30.133 30.300 0.258 0.000 0.953 67 R HN 0.078 nan 8.270 nan 0.000 0.419 68 L N 5.371 126.637 121.223 0.072 0.000 2.013 68 L HA -0.250 4.089 4.340 -0.002 0.000 0.212 68 L C 2.543 179.446 176.870 0.055 0.000 1.073 68 L CA 2.011 56.877 54.840 0.044 0.000 0.753 68 L CB -0.453 41.618 42.059 0.020 0.000 0.890 68 L HN 0.688 nan 8.230 nan 0.000 0.432 69 R N -0.176 120.375 120.500 0.084 0.000 2.105 69 R HA -0.157 4.182 4.340 -0.002 0.000 0.239 69 R C 1.996 178.361 176.300 0.108 0.000 1.135 69 R CA 1.620 57.781 56.100 0.101 0.000 0.967 69 R CB -1.186 29.194 30.300 0.134 0.000 0.861 69 R HN 0.425 nan 8.270 nan 0.000 0.442 70 A N 1.759 124.652 122.820 0.121 0.000 1.873 70 A HA -0.079 4.240 4.320 -0.002 0.000 0.215 70 A C 2.282 179.876 177.584 0.017 0.000 1.186 70 A CA 1.229 53.308 52.037 0.069 0.000 0.616 70 A CB -0.350 18.649 19.000 -0.002 0.000 0.823 70 A HN 0.390 nan 8.150 nan 0.000 0.442 71 R N -0.664 119.834 120.500 -0.003 0.000 2.092 71 R HA -0.091 4.247 4.340 -0.002 0.000 0.231 71 R C 2.419 178.673 176.300 -0.076 0.000 1.119 71 R CA 1.352 57.411 56.100 -0.067 0.000 0.970 71 R CB -0.353 29.926 30.300 -0.035 0.000 0.864 71 R HN 0.644 nan 8.270 nan 0.000 0.440 72 Q N -0.083 119.703 119.800 -0.023 0.000 2.135 72 Q HA -0.135 4.204 4.340 -0.002 0.000 0.204 72 Q C 1.846 177.839 176.000 -0.012 0.000 0.981 72 Q CA 1.953 57.748 55.803 -0.014 0.000 0.856 72 Q CB -0.019 28.727 28.738 0.013 0.000 0.902 72 Q HN 0.329 nan 8.270 nan 0.000 0.425 73 T N 0.225 114.790 114.554 0.018 0.000 2.821 73 T HA -0.085 4.264 4.350 -0.002 0.000 0.267 73 T C 1.988 176.690 174.700 0.004 0.000 1.046 73 T CA 1.076 63.230 62.100 0.090 0.000 1.139 73 T CB -0.112 68.882 68.868 0.210 0.000 0.871 73 T HN 0.057 nan 8.240 nan 0.000 0.454 74 V N 1.930 121.630 119.914 -0.356 0.000 2.295 74 V HA -0.213 3.906 4.120 -0.002 0.000 0.246 74 V C 2.367 178.297 176.094 -0.273 0.000 1.049 74 V CA 2.106 63.957 62.300 -0.748 0.000 1.024 74 V CB -0.723 30.618 31.823 -0.804 0.000 0.648 74 V HN 0.492 nan 8.190 nan 0.000 0.447 75 D N 0.141 120.442 120.400 -0.165 0.000 2.092 75 D HA -0.187 4.452 4.640 -0.002 0.000 0.193 75 D C 1.980 178.258 176.300 -0.036 0.000 0.994 75 D CA 1.763 55.709 54.000 -0.089 0.000 0.828 75 D CB -0.172 40.589 40.800 -0.065 0.000 0.963 75 D HN 0.394 nan 8.370 nan 0.000 0.450 76 L N -0.423 120.798 121.223 -0.005 0.000 2.072 76 L HA -0.077 4.261 4.340 -0.002 0.000 0.205 76 L C 2.635 179.552 176.870 0.079 0.000 1.079 76 L CA 0.441 55.298 54.840 0.029 0.000 0.752 76 L CB -0.426 41.651 42.059 0.029 0.000 0.906 76 L HN 0.018 nan 8.230 nan 0.000 0.436 77 V N 0.180 120.176 119.914 0.136 0.000 2.490 77 V HA -0.243 3.876 4.120 -0.002 0.000 0.250 77 V C 2.084 178.368 176.094 0.316 0.000 1.061 77 V CA 1.486 63.932 62.300 0.243 0.000 1.064 77 V CB -0.340 31.704 31.823 0.368 0.000 0.670 77 V HN 0.384 nan 8.190 nan 0.000 0.461 78 L N -1.073 120.251 121.223 0.168 0.000 2.592 78 L HA 0.089 4.427 4.340 -0.002 0.000 0.227 78 L C 2.331 179.171 176.870 -0.050 0.000 1.127 78 L CA 0.143 55.017 54.840 0.057 0.000 0.884 78 L CB -0.437 41.612 42.059 -0.017 0.000 1.065 78 L HN 0.216 nan 8.230 nan 0.000 0.457 79 K N 1.112 121.511 120.400 -0.001 0.000 2.077 79 K HA -0.203 4.115 4.320 -0.002 0.000 0.213 79 K C -0.316 176.253 176.600 -0.052 0.000 1.051 79 K CA 1.786 58.059 56.287 -0.023 0.000 0.929 79 K CB -1.284 31.220 32.500 0.005 0.000 0.715 79 K HN 0.309 nan 8.250 nan 0.000 0.451 80 P HA -0.071 nan 4.420 nan 0.000 0.225 80 P C 0.067 177.263 177.300 -0.173 0.000 1.148 80 P CA 0.416 63.474 63.100 -0.069 0.000 0.779 80 P CB 0.090 31.806 31.700 0.027 0.000 0.780 81 L N -0.022 121.036 121.223 -0.275 0.000 2.452 81 L HA 0.129 4.468 4.340 -0.002 0.000 0.267 81 L C 1.141 177.913 176.870 -0.163 0.000 1.188 81 L CA 0.079 54.749 54.840 -0.284 0.000 0.821 81 L CB 0.069 41.921 42.059 -0.345 0.000 1.102 81 L HN -0.047 nan 8.230 nan 0.000 0.470 82 S N -0.023 115.595 115.700 -0.137 0.000 2.645 82 S HA 0.214 4.683 4.470 -0.002 0.000 0.266 82 S C 0.550 175.095 174.600 -0.092 0.000 1.258 82 S CA -0.656 57.487 58.200 -0.095 0.000 0.990 82 S CB 0.735 63.889 63.200 -0.077 0.000 0.967 82 S HN 0.570 nan 8.310 nan 0.000 0.556 83 D N 0.465 120.822 120.400 -0.072 0.000 2.219 83 D HA -0.064 4.575 4.640 -0.002 0.000 0.205 83 D C 1.705 177.966 176.300 -0.065 0.000 0.970 83 D CA 1.303 55.263 54.000 -0.066 0.000 0.851 83 D CB -0.262 40.507 40.800 -0.052 0.000 0.943 83 D HN 0.848 nan 8.370 nan 0.000 0.488 84 E N 0.541 120.704 120.200 -0.062 0.000 2.028 84 E HA -0.194 4.155 4.350 -0.002 0.000 0.191 84 E C 1.915 178.475 176.600 -0.067 0.000 0.988 84 E CA 0.913 57.279 56.400 -0.057 0.000 0.799 84 E CB 0.103 29.774 29.700 -0.049 0.000 0.755 84 E HN 0.239 nan 8.360 nan 0.000 0.447 85 Q N 0.001 119.753 119.800 -0.080 0.000 2.096 85 Q HA -0.161 4.178 4.340 -0.002 0.000 0.204 85 Q C 2.339 178.279 176.000 -0.100 0.000 0.982 85 Q CA 1.453 57.200 55.803 -0.094 0.000 0.850 85 Q CB -0.083 28.579 28.738 -0.125 0.000 0.901 85 Q HN 0.200 nan 8.270 nan 0.000 0.422 86 R N 0.023 120.460 120.500 -0.105 0.000 2.096 86 R HA -0.096 4.243 4.340 -0.002 0.000 0.235 86 R C 2.237 178.483 176.300 -0.091 0.000 1.127 86 R CA 1.090 57.129 56.100 -0.101 0.000 0.968 86 R CB -0.338 29.904 30.300 -0.097 0.000 0.861 86 R HN 0.211 nan 8.270 nan 0.000 0.440 87 A N 1.350 124.122 122.820 -0.079 0.000 2.019 87 A HA -0.158 4.161 4.320 -0.002 0.000 0.219 87 A C 1.580 179.116 177.584 -0.079 0.000 1.164 87 A CA 1.306 53.300 52.037 -0.072 0.000 0.644 87 A CB -0.077 18.888 19.000 -0.058 0.000 0.805 87 A HN 0.192 nan 8.150 nan 0.000 0.449 88 K N -0.809 119.542 120.400 -0.083 0.000 2.387 88 K HA 0.381 4.699 4.320 -0.002 0.000 0.198 88 K C -0.613 175.916 176.600 -0.118 0.000 1.022 88 K CA 0.094 56.327 56.287 -0.089 0.000 1.128 88 K CB 0.323 32.781 32.500 -0.071 0.000 0.853 88 K HN 0.437 nan 8.250 nan 0.000 0.523 89 I N 1.207 121.701 120.570 -0.127 0.000 2.406 89 I HA 0.268 4.437 4.170 -0.002 0.000 0.290 89 I C -0.376 175.623 176.117 -0.197 0.000 0.999 89 I CA -0.921 60.288 61.300 -0.151 0.000 1.124 89 I CB 1.765 39.706 38.000 -0.099 0.000 1.289 89 I HN -0.107 nan 8.210 nan 0.000 0.441 90 R N 4.686 124.994 120.500 -0.320 0.000 2.312 90 R HA 0.640 4.978 4.340 -0.002 0.000 0.311 90 R C -1.115 175.039 176.300 -0.245 0.000 1.004 90 R CA -0.621 55.279 56.100 -0.333 0.000 0.902 90 R CB 1.828 31.774 30.300 -0.591 0.000 1.073 90 R HN 0.328 nan 8.270 nan 0.000 0.457 91 V N 4.038 123.852 119.914 -0.167 0.000 2.417 91 V HA 0.388 4.506 4.120 -0.002 0.000 0.291 91 V C -0.459 175.555 176.094 -0.133 0.000 1.024 91 V CA -0.740 61.468 62.300 -0.152 0.000 0.861 91 V CB 1.908 33.657 31.823 -0.124 0.000 0.985 91 V HN 0.441 nan 8.190 nan 0.000 0.436 92 V N 5.434 125.232 119.914 -0.193 0.000 2.447 92 V HA 0.338 4.457 4.120 -0.002 0.000 0.292 92 V C -0.165 175.938 176.094 0.016 0.000 1.021 92 V CA -0.653 61.579 62.300 -0.115 0.000 0.850 92 V CB 2.048 33.671 31.823 -0.334 0.000 1.005 92 V HN 0.619 nan 8.190 nan 0.000 0.426 93 V N 4.020 123.981 119.914 0.080 0.000 2.439 93 V HA 0.283 4.401 4.120 -0.002 0.000 0.271 93 V C -0.076 176.142 176.094 0.206 0.000 1.040 93 V CA 0.131 62.502 62.300 0.119 0.000 1.002 93 V CB 1.226 33.098 31.823 0.081 0.000 1.000 93 V HN 0.868 nan 8.190 nan 0.000 0.477 94 D N 3.366 123.904 120.400 0.230 0.000 2.481 94 D HA 0.230 4.869 4.640 -0.002 0.000 0.246 94 D C 0.524 176.938 176.300 0.190 0.000 1.109 94 D CA -0.469 53.688 54.000 0.262 0.000 0.845 94 D CB 1.962 42.934 40.800 0.287 0.000 1.160 94 D HN 0.546 nan 8.370 nan 0.000 0.534 95 D N 1.917 122.420 120.400 0.173 0.000 2.269 95 D HA -0.117 4.522 4.640 -0.002 0.000 0.208 95 D C 0.815 177.175 176.300 0.100 0.000 0.963 95 D CA 0.714 54.787 54.000 0.122 0.000 0.864 95 D CB 0.409 41.266 40.800 0.095 0.000 0.936 95 D HN 0.338 nan 8.370 nan 0.000 0.505 96 D N -0.561 119.908 120.400 0.114 0.000 2.351 96 D HA -0.061 4.577 4.640 -0.002 0.000 0.216 96 D C 1.376 177.722 176.300 0.076 0.000 0.968 96 D CA 0.424 54.469 54.000 0.075 0.000 0.899 96 D CB 0.089 40.937 40.800 0.081 0.000 0.907 96 D HN 0.367 nan 8.370 nan 0.000 0.514 97 L N 0.458 121.746 121.223 0.108 0.000 2.640 97 L HA 0.160 4.498 4.340 -0.002 0.000 0.230 97 L C 1.133 178.109 176.870 0.176 0.000 1.123 97 L CA -0.329 54.582 54.840 0.118 0.000 0.900 97 L CB 0.042 42.162 42.059 0.102 0.000 1.146 97 L HN -0.047 nan 8.230 nan 0.000 0.484 98 R N 0.579 121.176 120.500 0.162 0.000 2.863 98 R HA 0.060 4.399 4.340 -0.002 0.000 0.273 98 R C 0.154 176.560 176.300 0.177 0.000 1.057 98 R CA -0.505 55.711 56.100 0.194 0.000 1.191 98 R CB 0.544 30.891 30.300 0.078 0.000 1.104 98 R HN -0.152 nan 8.270 nan 0.000 0.519 99 E N 1.017 121.243 120.200 0.042 0.000 2.408 99 E HA -0.073 4.275 4.350 -0.002 0.000 0.259 99 E C -0.820 175.733 176.600 -0.079 0.000 1.110 99 E CA -0.515 55.880 56.400 -0.008 0.000 0.929 99 E CB 0.405 29.971 29.700 -0.223 0.000 0.971 99 E HN 0.509 nan 8.360 nan 0.000 0.438 100 W N 3.166 124.287 121.300 -0.299 0.000 2.493 100 W HA -0.106 4.554 4.660 -0.001 0.000 0.337 100 W C -0.427 175.682 176.519 -0.684 0.000 1.234 100 W CA 0.500 57.568 57.345 -0.462 0.000 1.286 100 W CB -0.060 29.079 29.460 -0.536 0.000 1.188 100 W HN 0.564 nan 8.180 nan 0.000 0.564 101 E N 5.464 125.640 120.200 -0.039 0.000 2.159 101 E HA -0.088 4.261 4.350 -0.002 0.000 0.272 101 E C 0.178 176.812 176.600 0.056 0.000 1.138 101 E CA -0.084 56.288 56.400 -0.045 0.000 0.915 101 E CB 0.223 29.919 29.700 -0.007 0.000 1.028 101 E HN 0.371 nan 8.360 nan 0.000 0.423 102 Y N 2.550 122.959 120.300 0.181 0.000 2.516 102 Y HA -0.022 4.528 4.550 -0.001 0.000 0.291 102 Y C 1.859 177.701 175.900 -0.096 0.000 1.131 102 Y CA 0.645 58.799 58.100 0.092 0.000 1.281 102 Y CB -0.436 38.137 38.460 0.189 0.000 1.013 102 Y HN 0.846 nan 8.280 nan 0.000 0.554 103 G N 0.789 109.623 108.800 0.057 0.000 2.634 103 G HA2 -0.460 3.499 3.960 -0.002 0.000 0.318 103 G HA3 -0.460 3.499 3.960 -0.002 0.000 0.318 103 G C 0.975 175.797 174.900 -0.131 0.000 1.207 103 G CA 0.897 45.956 45.100 -0.068 0.000 0.987 103 G HN 0.295 nan 8.290 nan 0.000 0.547 104 D N -0.016 120.178 120.400 -0.343 0.000 2.263 104 D HA 0.011 4.650 4.640 -0.002 0.000 0.208 104 D C 1.963 178.203 176.300 -0.100 0.000 0.971 104 D CA 1.408 55.251 54.000 -0.262 0.000 0.867 104 D CB -0.216 40.384 40.800 -0.333 0.000 0.929 104 D HN 0.476 nan 8.370 nan 0.000 0.492 105 Y N 0.360 120.607 120.300 -0.088 0.000 2.461 105 Y HA 0.236 4.785 4.550 -0.001 0.000 0.277 105 Y C 0.645 176.456 175.900 -0.149 0.000 1.182 105 Y CA -0.900 57.069 58.100 -0.219 0.000 1.276 105 Y CB -0.901 37.329 38.460 -0.383 0.000 1.087 105 Y HN -0.180 nan 8.280 nan 0.000 0.519 106 E N 1.463 121.746 120.200 0.138 0.000 2.558 106 E HA 0.350 4.698 4.350 -0.002 0.000 0.255 106 E C 0.927 177.514 176.600 -0.021 0.000 0.968 106 E CA 1.102 57.622 56.400 0.200 0.000 0.939 106 E CB -0.126 29.732 29.700 0.264 0.000 0.921 106 E HN 0.567 nan 8.360 nan 0.000 0.477 110 T N -0.139 114.363 114.554 -0.087 0.000 2.597 110 T HA -0.223 4.125 4.350 -0.002 0.000 0.267 110 T C 1.774 176.412 174.700 -0.104 0.000 1.053 110 T CA 2.641 64.720 62.100 -0.035 0.000 1.165 110 T CB -0.329 68.649 68.868 0.184 0.000 0.863 110 T HN 0.744 nan 8.240 nan 0.000 0.427 111 R N 1.597 122.055 120.500 -0.069 0.000 2.117 111 R HA -0.128 4.210 4.340 -0.002 0.000 0.243 111 R C 2.044 178.257 176.300 -0.146 0.000 1.143 111 R CA 1.962 58.014 56.100 -0.080 0.000 0.968 111 R CB -0.507 29.761 30.300 -0.053 0.000 0.863 111 R HN 0.474 nan 8.270 nan 0.000 0.444 112 E N 0.873 120.957 120.200 -0.193 0.000 2.107 112 E HA -0.076 4.272 4.350 -0.002 0.000 0.191 112 E C 2.131 178.529 176.600 -0.337 0.000 0.982 112 E CA 1.196 57.458 56.400 -0.230 0.000 0.809 112 E CB -0.128 29.436 29.700 -0.228 0.000 0.756 112 E HN 0.380 nan 8.360 nan 0.000 0.459 113 I N 1.105 121.377 120.570 -0.496 0.000 2.127 113 I HA -0.307 3.862 4.170 -0.002 0.000 0.241 113 I C 2.344 178.051 176.117 -0.683 0.000 1.075 113 I CA 1.198 62.002 61.300 -0.826 0.000 1.334 113 I CB -0.273 36.960 38.000 -1.278 0.000 1.040 113 I HN 0.091 nan 8.210 nan 0.000 0.405 114 I N 0.508 120.825 120.570 -0.422 0.000 2.194 114 I HA -0.360 3.808 4.170 -0.002 0.000 0.246 114 I C 2.642 178.635 176.117 -0.207 0.000 1.093 114 I CA 1.743 62.901 61.300 -0.235 0.000 1.355 114 I CB -0.457 37.502 38.000 -0.069 0.000 1.046 114 I HN 0.344 nan 8.210 nan 0.000 0.413 115 E N 0.870 120.952 120.200 -0.196 0.000 2.106 115 E HA -0.254 4.095 4.350 -0.002 0.000 0.192 115 E C 2.219 178.723 176.600 -0.161 0.000 0.984 115 E CA 1.059 57.370 56.400 -0.148 0.000 0.806 115 E CB 0.018 29.642 29.700 -0.127 0.000 0.750 115 E HN 0.334 nan 8.360 nan 0.000 0.458 116 L N 1.342 122.431 121.223 -0.223 0.000 2.027 116 L HA -0.109 4.230 4.340 -0.002 0.000 0.206 116 L C 2.296 179.062 176.870 -0.173 0.000 1.074 116 L CA 1.654 56.380 54.840 -0.190 0.000 0.745 116 L CB -0.321 41.609 42.059 -0.215 0.000 0.898 116 L HN -0.009 nan 8.230 nan 0.000 0.433 117 R N -0.487 119.860 120.500 -0.255 0.000 2.081 117 R HA -0.181 4.158 4.340 -0.002 0.000 0.235 117 R C 2.378 178.610 176.300 -0.113 0.000 1.131 117 R CA 1.576 57.556 56.100 -0.200 0.000 0.960 117 R CB -0.371 29.741 30.300 -0.314 0.000 0.856 117 R HN 0.349 nan 8.270 nan 0.000 0.436 118 K N 0.638 120.974 120.400 -0.108 0.000 2.063 118 K HA -0.157 4.162 4.320 -0.002 0.000 0.208 118 K C 2.210 178.778 176.600 -0.052 0.000 1.048 118 K CA 1.879 58.127 56.287 -0.064 0.000 0.928 118 K CB -0.070 32.394 32.500 -0.060 0.000 0.713 118 K HN 0.180 nan 8.250 nan 0.000 0.442 119 S N 0.257 115.920 115.700 -0.063 0.000 2.423 119 S HA -0.096 4.372 4.470 -0.002 0.000 0.231 119 S C 1.635 176.211 174.600 -0.040 0.000 1.014 119 S CA 0.675 58.846 58.200 -0.049 0.000 0.965 119 S CB -0.167 62.999 63.200 -0.055 0.000 0.785 119 S HN 0.302 nan 8.310 nan 0.000 0.495 120 R N 0.658 121.131 120.500 -0.044 0.000 2.310 120 R HA 0.267 4.605 4.340 -0.002 0.000 0.202 120 R C 1.318 177.606 176.300 -0.020 0.000 0.933 120 R CA 0.405 56.487 56.100 -0.030 0.000 1.054 120 R CB -0.250 30.032 30.300 -0.030 0.000 0.985 120 R HN 0.588 nan 8.270 nan 0.000 0.489 121 G N 1.169 109.956 108.800 -0.021 0.000 2.149 121 G HA2 -0.249 3.709 3.960 -0.002 0.000 0.235 121 G HA3 -0.249 3.709 3.960 -0.002 0.000 0.235 121 G C -0.049 174.851 174.900 -0.002 0.000 1.018 121 G CA -0.133 44.961 45.100 -0.010 0.000 0.728 121 G HN 0.150 nan 8.290 nan 0.000 0.508 122 L N -0.975 120.244 121.223 -0.006 0.000 2.335 122 L HA 0.651 4.990 4.340 -0.002 0.000 0.268 122 L C 0.662 177.544 176.870 0.020 0.000 1.016 122 L CA -0.624 54.223 54.840 0.011 0.000 0.805 122 L CB 0.804 42.867 42.059 0.007 0.000 1.311 122 L HN 0.106 nan 8.230 nan 0.000 0.456 123 D N -0.558 119.873 120.400 0.051 0.000 2.870 123 D HA -0.154 4.485 4.640 -0.002 0.000 0.228 123 D C 0.949 177.276 176.300 0.045 0.000 1.147 123 D CA 0.596 54.636 54.000 0.068 0.000 0.757 123 D CB -0.719 40.132 40.800 0.085 0.000 1.091 123 D HN 0.541 nan 8.370 nan 0.000 0.429 124 K N 0.512 120.933 120.400 0.035 0.000 2.002 124 K HA -0.116 4.203 4.320 -0.002 0.000 0.209 124 K C 1.992 178.609 176.600 0.028 0.000 1.048 124 K CA 1.138 57.441 56.287 0.025 0.000 0.930 124 K CB -0.005 32.508 32.500 0.021 0.000 0.714 124 K HN 0.434 nan 8.250 nan 0.000 0.438 125 E N 0.376 120.596 120.200 0.033 0.000 2.122 125 E HA -0.054 4.295 4.350 -0.002 0.000 0.190 125 E C 0.398 177.018 176.600 0.034 0.000 0.977 125 E CA 0.364 56.783 56.400 0.031 0.000 0.820 125 E CB 0.353 30.071 29.700 0.031 0.000 0.770 125 E HN 0.261 nan 8.360 nan 0.000 0.462 126 R N 0.434 120.961 120.500 0.046 0.000 2.707 126 R HA 0.408 4.747 4.340 -0.002 0.000 0.272 126 R C -3.037 173.305 176.300 0.070 0.000 1.011 126 R CA -2.009 54.121 56.100 0.049 0.000 0.893 126 R CB 0.691 31.019 30.300 0.047 0.000 1.233 126 R HN -0.256 nan 8.270 nan 0.000 0.464 127 P HA -0.074 nan 4.420 nan 0.000 0.269 127 P C -0.725 176.664 177.300 0.148 0.000 1.209 127 P CA -0.245 62.915 63.100 0.100 0.000 0.776 127 P CB 0.412 32.156 31.700 0.074 0.000 0.876 128 W N 3.360 124.657 121.300 -0.006 0.000 2.293 128 W HA 0.086 4.743 4.660 -0.004 0.000 0.342 128 W C -0.176 176.358 176.519 0.024 0.000 1.274 128 W CA 0.618 57.960 57.345 -0.004 0.000 1.290 128 W CB -0.158 29.266 29.460 -0.060 0.000 1.176 128 W HN 0.274 nan 8.180 nan 0.000 0.570 129 N N 7.238 125.589 118.700 -0.581 0.000 2.581 129 N HA 0.054 4.793 4.740 -0.002 0.000 0.279 129 N C 0.482 175.554 175.510 -0.730 0.000 1.124 129 N CA -0.452 52.278 53.050 -0.533 0.000 0.833 129 N CB 0.616 39.036 38.487 -0.110 0.000 1.338 129 N HN 0.745 nan 8.380 nan 0.000 0.533 130 I N 2.482 122.319 120.570 -1.222 0.000 2.248 130 I HA -0.210 3.959 4.170 -0.002 0.000 0.248 130 I C 0.847 176.696 176.117 -0.446 0.000 1.107 130 I CA 1.569 62.269 61.300 -1.001 0.000 1.373 130 I CB 0.231 37.443 38.000 -1.313 0.000 1.055 130 I HN 0.552 nan 8.210 nan 0.000 0.418 131 W N 0.386 121.634 121.300 -0.086 0.000 2.465 131 W HA -0.083 4.574 4.660 -0.004 0.000 0.268 131 W C 2.648 179.318 176.519 0.251 0.000 1.242 131 W CA 0.725 58.212 57.345 0.237 0.000 1.248 131 W CB -0.317 29.185 29.460 0.070 0.000 1.118 131 W HN 0.091 nan 8.180 nan 0.000 0.587 132 R N -0.107 120.579 120.500 0.310 0.000 2.142 132 R HA -0.021 4.317 4.340 -0.002 0.000 0.204 132 R C 1.065 177.506 176.300 0.235 0.000 1.059 132 R CA 1.190 57.437 56.100 0.245 0.000 1.055 132 R CB -0.074 30.319 30.300 0.154 0.000 0.976 132 R HN -0.023 nan 8.270 nan 0.000 0.483 133 D N -0.274 120.243 120.400 0.194 0.000 2.355 133 D HA 0.167 4.806 4.640 -0.002 0.000 0.206 133 D C 0.961 177.473 176.300 0.354 0.000 1.010 133 D CA 1.003 55.160 54.000 0.262 0.000 0.875 133 D CB 0.612 41.611 40.800 0.332 0.000 0.966 133 D HN 0.424 nan 8.370 nan 0.000 0.512 134 G N 0.422 109.455 108.800 0.388 0.000 2.601 134 G HA2 -0.283 3.675 3.960 -0.002 0.000 0.261 134 G HA3 -0.283 3.675 3.960 -0.002 0.000 0.261 134 G C -0.251 174.926 174.900 0.461 0.000 1.289 134 G CA 0.045 45.434 45.100 0.482 0.000 0.920 134 G HN 0.392 nan 8.290 nan 0.000 0.571 135 C N 0.221 119.721 119.300 0.333 0.000 2.396 135 C HA 0.588 5.047 4.460 -0.002 0.000 0.321 135 C C 0.318 175.240 174.990 -0.114 0.000 1.233 135 C CA -0.740 58.339 59.018 0.102 0.000 1.440 135 C CB 0.932 28.673 27.740 0.002 0.000 2.110 135 C HN 0.749 nan 8.230 nan 0.000 0.473 136 E N 1.664 121.701 120.200 -0.272 0.000 2.558 136 E HA -0.056 4.293 4.350 -0.002 0.000 0.255 136 E C 0.511 176.952 176.600 -0.265 0.000 0.968 136 E CA 0.759 57.030 56.400 -0.216 0.000 0.939 136 E CB 0.023 29.610 29.700 -0.188 0.000 0.921 136 E HN 0.781 nan 8.360 nan 0.000 0.477 137 N N 0.539 119.165 118.700 -0.123 0.000 2.732 137 N HA -0.237 4.502 4.740 -0.002 0.000 0.250 137 N C 0.126 175.594 175.510 -0.070 0.000 1.097 137 N CA 0.750 53.746 53.050 -0.089 0.000 0.812 137 N CB -0.573 37.857 38.487 -0.095 0.000 1.148 137 N HN 0.599 nan 8.380 nan 0.000 0.572 138 G N -0.413 108.353 108.800 -0.056 0.000 3.119 138 G HA2 0.538 4.497 3.960 -0.002 0.000 0.206 138 G HA3 0.538 4.497 3.960 -0.002 0.000 0.206 138 G C -0.902 174.054 174.900 0.094 0.000 1.313 138 G CA -0.571 44.545 45.100 0.026 0.000 1.010 138 G HN 0.138 nan 8.290 nan 0.000 0.578 139 E N 0.327 120.642 120.200 0.192 0.000 2.331 139 E HA 0.370 4.718 4.350 -0.002 0.000 0.272 139 E C 0.462 177.256 176.600 0.323 0.000 1.036 139 E CA -0.207 56.278 56.400 0.141 0.000 0.864 139 E CB 1.112 30.757 29.700 -0.092 0.000 1.035 139 E HN 0.553 nan 8.360 nan 0.000 0.408 140 T N -0.730 113.917 114.554 0.155 0.000 2.788 140 T HA 0.011 4.360 4.350 -0.002 0.000 0.280 140 T C 1.229 176.014 174.700 0.142 0.000 0.984 140 T CA -0.483 61.741 62.100 0.206 0.000 0.972 140 T CB 1.326 70.253 68.868 0.098 0.000 1.039 140 T HN 0.417 nan 8.240 nan 0.000 0.530 141 T N 0.178 114.884 114.554 0.254 0.000 2.995 141 T HA -0.094 4.255 4.350 -0.002 0.000 0.269 141 T C 1.935 176.662 174.700 0.045 0.000 1.091 141 T CA 1.334 63.571 62.100 0.228 0.000 1.128 141 T CB -0.439 68.733 68.868 0.507 0.000 0.891 141 T HN 0.686 nan 8.240 nan 0.000 0.492 142 Q N 0.372 120.129 119.800 -0.071 0.000 2.137 142 Q HA -0.015 4.324 4.340 -0.002 0.000 0.198 142 Q C 2.191 178.142 176.000 -0.082 0.000 0.960 142 Q CA 0.846 56.598 55.803 -0.084 0.000 0.847 142 Q CB -0.502 28.130 28.738 -0.176 0.000 0.915 142 Q HN 0.586 nan 8.270 nan 0.000 0.448 143 Q N 0.826 120.531 119.800 -0.157 0.000 2.061 143 Q HA -0.083 4.255 4.340 -0.002 0.000 0.204 143 Q C 2.224 178.030 176.000 -0.323 0.000 0.984 143 Q CA 1.486 57.158 55.803 -0.219 0.000 0.846 143 Q CB -0.152 28.483 28.738 -0.172 0.000 0.902 143 Q HN 0.413 nan 8.270 nan 0.000 0.421 144 I N 0.101 120.368 120.570 -0.504 0.000 2.286 144 I HA -0.129 4.039 4.170 -0.002 0.000 0.245 144 I C 2.045 177.783 176.117 -0.632 0.000 1.104 144 I CA 1.322 62.200 61.300 -0.703 0.000 1.397 144 I CB -0.309 36.941 38.000 -1.249 0.000 1.072 144 I HN 0.197 nan 8.210 nan 0.000 0.417 145 G N 0.981 109.477 108.800 -0.505 0.000 2.450 145 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.220 145 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.220 145 G C 1.566 176.517 174.900 0.086 0.000 1.130 145 G CA 1.049 46.105 45.100 -0.073 0.000 0.760 145 G HN 0.436 nan 8.290 nan 0.000 0.557 146 L N 1.354 122.506 121.223 -0.118 0.000 2.023 146 L HA 0.042 4.381 4.340 -0.002 0.000 0.205 146 L C 3.049 179.786 176.870 -0.223 0.000 1.073 146 L CA 2.223 56.818 54.840 -0.409 0.000 0.745 146 L CB -0.526 41.076 42.059 -0.761 0.000 0.900 146 L HN 0.378 nan 8.230 nan 0.000 0.435 147 R N -0.413 119.970 120.500 -0.195 0.000 2.115 147 R HA -0.113 4.226 4.340 -0.002 0.000 0.230 147 R C 2.099 178.367 176.300 -0.054 0.000 1.111 147 R CA 1.782 57.817 56.100 -0.110 0.000 0.976 147 R CB -1.015 29.224 30.300 -0.102 0.000 0.870 147 R HN 0.417 nan 8.270 nan 0.000 0.445 148 L N 1.117 122.303 121.223 -0.063 0.000 2.109 148 L HA -0.041 4.297 4.340 -0.002 0.000 0.207 148 L C 2.446 179.320 176.870 0.006 0.000 1.086 148 L CA 1.058 55.925 54.840 0.044 0.000 0.760 148 L CB -0.380 41.724 42.059 0.075 0.000 0.910 148 L HN 0.205 nan 8.230 nan 0.000 0.437 149 S N -0.013 115.682 115.700 -0.010 0.000 2.365 149 S HA -0.200 4.269 4.470 -0.002 0.000 0.225 149 S C 2.039 176.597 174.600 -0.070 0.000 1.039 149 S CA 1.340 59.526 58.200 -0.022 0.000 1.033 149 S CB -0.260 62.990 63.200 0.084 0.000 0.887 149 S HN 0.378 nan 8.310 nan 0.000 0.447 150 R N 1.288 121.745 120.500 -0.072 0.000 2.083 150 R HA -0.074 4.264 4.340 -0.002 0.000 0.237 150 R C 2.648 178.870 176.300 -0.129 0.000 1.137 150 R CA 1.404 57.438 56.100 -0.111 0.000 0.951 150 R CB -0.662 29.597 30.300 -0.067 0.000 0.851 150 R HN 0.429 nan 8.270 nan 0.000 0.434 151 A N 1.355 124.131 122.820 -0.074 0.000 1.908 151 A HA -0.153 4.166 4.320 -0.002 0.000 0.218 151 A C 2.200 179.719 177.584 -0.108 0.000 1.181 151 A CA 1.286 53.260 52.037 -0.106 0.000 0.627 151 A CB -0.524 18.500 19.000 0.040 0.000 0.818 151 A HN 0.201 nan 8.150 nan 0.000 0.445 152 I N -0.397 120.130 120.570 -0.071 0.000 2.179 152 I HA -0.288 3.880 4.170 -0.002 0.000 0.242 152 I C 2.994 179.005 176.117 -0.176 0.000 1.088 152 I CA 1.094 62.320 61.300 -0.124 0.000 1.357 152 I CB -0.373 37.452 38.000 -0.292 0.000 1.051 152 I HN 0.372 nan 8.210 nan 0.000 0.409 153 A N 0.852 123.557 122.820 -0.192 0.000 1.902 153 A HA -0.205 4.114 4.320 -0.002 0.000 0.217 153 A C 2.381 179.842 177.584 -0.205 0.000 1.181 153 A CA 1.460 53.379 52.037 -0.196 0.000 0.623 153 A CB -0.567 18.320 19.000 -0.187 0.000 0.818 153 A HN 0.323 nan 8.150 nan 0.000 0.443 154 R N -0.679 119.674 120.500 -0.244 0.000 2.081 154 R HA -0.055 4.284 4.340 -0.002 0.000 0.235 154 R C 1.977 178.094 176.300 -0.306 0.000 1.131 154 R CA 1.593 57.523 56.100 -0.283 0.000 0.960 154 R CB -0.483 29.594 30.300 -0.372 0.000 0.856 154 R HN 0.575 nan 8.270 nan 0.000 0.436 155 I N 0.842 121.227 120.570 -0.308 0.000 2.202 155 I HA -0.271 3.898 4.170 -0.002 0.000 0.242 155 I C 2.396 178.385 176.117 -0.213 0.000 1.091 155 I CA 1.403 62.535 61.300 -0.281 0.000 1.368 155 I CB -0.224 37.707 38.000 -0.115 0.000 1.058 155 I HN 0.185 nan 8.210 nan 0.000 0.410 156 Q N 0.203 119.965 119.800 -0.064 0.000 2.170 156 Q HA -0.238 4.100 4.340 -0.002 0.000 0.203 156 Q C 1.905 177.889 176.000 -0.027 0.000 0.976 156 Q CA 1.758 57.594 55.803 0.055 0.000 0.858 156 Q CB -0.313 28.394 28.738 -0.052 0.000 0.907 156 Q HN 0.459 nan 8.270 nan 0.000 0.433 157 N N 0.766 119.401 118.700 -0.108 0.000 2.084 157 N HA -0.154 4.585 4.740 -0.002 0.000 0.190 157 N C 1.605 177.027 175.510 -0.148 0.000 1.030 157 N CA 1.017 53.998 53.050 -0.116 0.000 0.849 157 N CB -0.143 38.269 38.487 -0.124 0.000 1.012 157 N HN 0.131 nan 8.380 nan 0.000 0.423 158 L N -0.396 120.694 121.223 -0.221 0.000 2.013 158 L HA -0.257 4.081 4.340 -0.002 0.000 0.212 158 L C 2.184 178.815 176.870 -0.399 0.000 1.073 158 L CA 1.670 56.281 54.840 -0.382 0.000 0.753 158 L CB -0.735 41.087 42.059 -0.395 0.000 0.890 158 L HN 0.452 nan 8.230 nan 0.000 0.432 159 H N -1.413 117.584 119.070 -0.121 0.000 2.319 159 H HA -0.248 4.307 4.556 -0.002 0.000 0.297 159 H C 2.457 177.753 175.328 -0.053 0.000 1.097 159 H CA 1.319 57.381 56.048 0.022 0.000 1.285 159 H CB 0.125 29.974 29.762 0.144 0.000 1.368 159 H HN 0.084 nan 8.280 nan 0.000 0.495 160 R N 1.844 122.356 120.500 0.020 0.000 2.081 160 R HA -0.114 4.225 4.340 -0.002 0.000 0.235 160 R C 2.183 178.474 176.300 -0.015 0.000 1.131 160 R CA 1.755 57.832 56.100 -0.039 0.000 0.960 160 R CB -0.329 29.930 30.300 -0.067 0.000 0.856 160 R HN 0.298 nan 8.270 nan 0.000 0.436 161 K N -0.935 119.433 120.400 -0.053 0.000 2.057 161 K HA -0.198 4.120 4.320 -0.002 0.000 0.207 161 K C 1.696 178.349 176.600 0.089 0.000 1.049 161 K CA 1.961 58.234 56.287 -0.024 0.000 0.931 161 K CB -0.298 32.150 32.500 -0.087 0.000 0.714 161 K HN 0.510 nan 8.250 nan 0.000 0.440 162 H N -0.336 118.799 119.070 0.108 0.000 2.372 162 H HA -0.057 4.498 4.556 -0.002 0.000 0.301 162 H C 2.401 177.783 175.328 0.090 0.000 1.065 162 H CA 1.089 57.209 56.048 0.121 0.000 1.364 162 H CB 0.190 30.060 29.762 0.180 0.000 1.406 162 H HN 0.373 nan 8.280 nan 0.000 0.521 163 Q N 1.139 121.060 119.800 0.203 0.000 2.124 163 Q HA -0.167 4.172 4.340 -0.002 0.000 0.202 163 Q C 2.381 178.433 176.000 0.086 0.000 0.977 163 Q CA 1.919 57.791 55.803 0.115 0.000 0.850 163 Q CB 0.053 28.823 28.738 0.053 0.000 0.901 163 Q HN 0.455 nan 8.270 nan 0.000 0.429 164 S N -0.577 115.168 115.700 0.074 0.000 2.428 164 S HA -0.096 4.373 4.470 -0.002 0.000 0.230 164 S C 1.277 175.916 174.600 0.066 0.000 1.014 164 S CA 0.986 59.219 58.200 0.055 0.000 0.957 164 S CB -0.083 63.140 63.200 0.038 0.000 0.784 164 S HN 0.415 nan 8.310 nan 0.000 0.499 165 E N 1.000 121.258 120.200 0.096 0.000 2.511 165 E HA 0.256 4.605 4.350 -0.002 0.000 0.196 165 E C 1.123 177.768 176.600 0.076 0.000 1.066 165 E CA 0.197 56.652 56.400 0.092 0.000 0.871 165 E CB -0.373 29.403 29.700 0.126 0.000 0.863 165 E HN 0.726 nan 8.360 nan 0.000 0.520 166 G N 2.306 111.152 108.800 0.075 0.000 2.160 166 G HA2 -0.354 3.604 3.960 -0.002 0.000 0.251 166 G HA3 -0.354 3.604 3.960 -0.002 0.000 0.251 166 G C 0.033 174.972 174.900 0.064 0.000 1.008 166 G CA 0.600 45.737 45.100 0.061 0.000 0.724 166 G HN 0.357 nan 8.290 nan 0.000 0.514 167 R N -0.771 119.778 120.500 0.083 0.000 2.664 167 R HA 0.847 5.186 4.340 -0.002 0.000 0.286 167 R C 0.489 176.838 176.300 0.083 0.000 0.967 167 R CA -0.384 55.753 56.100 0.062 0.000 0.933 167 R CB 1.340 31.651 30.300 0.018 0.000 1.146 167 R HN 0.879 nan 8.270 nan 0.000 0.468 168 A N 1.407 124.265 122.820 0.064 0.000 2.531 168 A HA 0.201 4.520 4.320 -0.002 0.000 0.236 168 A C -0.060 177.579 177.584 0.093 0.000 1.062 168 A CA 0.229 52.312 52.037 0.077 0.000 0.760 168 A CB 0.246 19.283 19.000 0.062 0.000 0.995 168 A HN 0.651 nan 8.150 nan 0.000 0.501 169 S N 1.604 117.397 115.700 0.155 0.000 2.571 169 S HA 0.353 4.822 4.470 -0.002 0.000 0.238 169 S C -1.529 173.257 174.600 0.309 0.000 1.153 169 S CA -0.752 57.611 58.200 0.273 0.000 1.141 169 S CB 0.191 63.720 63.200 0.549 0.000 1.133 169 S HN 0.677 nan 8.310 nan 0.000 0.464 170 D N 3.939 124.491 120.400 0.254 0.000 2.249 170 D HA 0.492 5.130 4.640 -0.002 0.000 0.246 170 D C 0.219 176.724 176.300 0.342 0.000 1.114 170 D CA 0.073 54.232 54.000 0.266 0.000 0.854 170 D CB 1.027 41.931 40.800 0.174 0.000 1.132 170 D HN 0.496 nan 8.370 nan 0.000 0.461 174 F N 3.880 123.782 119.950 -0.080 0.000 2.388 174 F HA 0.907 5.433 4.527 -0.002 0.000 0.358 174 F C 0.621 176.307 175.800 -0.189 0.000 1.122 174 F CA 0.415 58.348 58.000 -0.112 0.000 1.056 174 F CB 1.819 40.782 39.000 -0.062 0.000 1.155 174 F HN 0.724 nan 8.300 nan 0.000 0.461 175 A N 2.504 125.223 122.820 -0.169 0.000 3.659 175 A HA 0.692 5.011 4.320 -0.002 0.000 0.161 175 A C -1.022 176.192 177.584 -0.617 0.000 0.887 175 A CA -0.395 51.385 52.037 -0.429 0.000 1.478 175 A CB 1.156 20.052 19.000 -0.173 0.000 2.236 175 A HN 0.604 nan 8.150 nan 0.000 0.915 176 H N -1.725 117.405 119.070 0.101 0.000 2.946 176 H HA 0.456 5.010 4.556 -0.003 0.000 0.365 176 H C 1.218 176.646 175.328 0.167 0.000 1.197 176 H CA -0.177 55.957 56.048 0.143 0.000 1.131 176 H CB 1.343 31.212 29.762 0.178 0.000 1.849 176 H HN 0.805 nan 8.280 nan 0.000 0.555 177 G N -0.021 108.960 108.800 0.301 0.000 2.491 177 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.218 177 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.218 177 G C 1.084 176.135 174.900 0.251 0.000 1.180 177 G CA 1.190 46.409 45.100 0.199 0.000 0.774 177 G HN 0.632 nan 8.290 nan 0.000 0.562 178 H N 0.329 119.609 119.070 0.349 0.000 2.307 178 H HA 0.238 4.792 4.556 -0.002 0.000 0.303 178 H C 2.922 178.579 175.328 0.548 0.000 1.073 178 H CA 1.267 57.582 56.048 0.444 0.000 1.338 178 H CB -0.076 29.920 29.762 0.390 0.000 1.389 178 H HN 0.388 nan 8.280 nan 0.000 0.503 179 A N 0.638 123.792 122.820 0.556 0.000 1.940 179 A HA -0.151 4.168 4.320 -0.002 0.000 0.219 179 A C 2.228 180.081 177.584 0.449 0.000 1.176 179 A CA 1.439 53.732 52.037 0.427 0.000 0.631 179 A CB -0.702 18.473 19.000 0.292 0.000 0.814 179 A HN 0.345 nan 8.150 nan 0.000 0.446 180 L N -1.696 119.739 121.223 0.354 0.000 2.179 180 L HA -0.062 4.277 4.340 -0.002 0.000 0.208 180 L C 2.812 179.922 176.870 0.401 0.000 1.096 180 L CA 0.758 55.755 54.840 0.262 0.000 0.779 180 L CB -0.421 41.677 42.059 0.065 0.000 0.922 180 L HN 0.344 nan 8.230 nan 0.000 0.443 181 R N -0.980 119.808 120.500 0.480 0.000 2.081 181 R HA -0.202 4.137 4.340 -0.002 0.000 0.235 181 R C 2.290 178.995 176.300 0.674 0.000 1.131 181 R CA 1.586 58.039 56.100 0.589 0.000 0.960 181 R CB -0.450 30.217 30.300 0.612 0.000 0.856 181 R HN 0.195 nan 8.270 nan 0.000 0.436 182 Y N 0.596 121.285 120.300 0.648 0.000 2.114 182 Y HA -0.278 4.270 4.550 -0.002 0.000 0.284 182 Y C 2.070 178.234 175.900 0.439 0.000 1.143 182 Y CA 1.403 59.849 58.100 0.577 0.000 1.135 182 Y CB -0.677 38.127 38.460 0.574 0.000 0.980 182 Y HN -0.040 nan 8.280 nan 0.000 0.499 183 F N 0.181 120.453 119.950 0.536 0.000 2.063 183 F HA -0.331 4.194 4.527 -0.003 0.000 0.298 183 F C 2.369 178.390 175.800 0.367 0.000 1.109 183 F CA 2.254 60.477 58.000 0.373 0.000 1.212 183 F CB -0.863 38.282 39.000 0.242 0.000 0.973 183 F HN 0.067 nan 8.300 nan 0.000 0.480 184 A N 0.065 123.251 122.820 0.609 0.000 1.902 184 A HA -0.053 4.266 4.320 -0.002 0.000 0.217 184 A C 2.389 180.334 177.584 0.602 0.000 1.181 184 A CA 1.822 54.134 52.037 0.460 0.000 0.623 184 A CB -1.582 17.538 19.000 0.199 0.000 0.818 184 A HN 0.546 nan 8.150 nan 0.000 0.443 185 A N 0.793 123.976 122.820 0.605 0.000 1.865 185 A HA -0.132 4.187 4.320 -0.002 0.000 0.217 185 A C 2.166 179.703 177.584 -0.079 0.000 1.191 185 A CA 1.729 53.930 52.037 0.274 0.000 0.623 185 A CB -0.822 18.155 19.000 -0.038 0.000 0.826 185 A HN 0.963 nan 8.150 nan 0.000 0.444 186 I N -4.704 115.896 120.570 0.051 0.000 2.439 186 I HA -0.143 4.026 4.170 -0.002 0.000 0.251 186 I C 2.386 178.492 176.117 -0.020 0.000 1.139 186 I CA 0.947 62.232 61.300 -0.024 0.000 1.438 186 I CB -0.594 37.452 38.000 0.076 0.000 1.085 186 I HN 0.593 nan 8.210 nan 0.000 0.427 187 W N 4.118 125.350 121.300 -0.114 0.000 2.290 187 W HA -0.304 4.355 4.660 -0.002 0.000 0.323 187 W C 1.948 178.477 176.519 0.017 0.000 1.260 187 W CA 2.581 59.871 57.345 -0.092 0.000 1.266 187 W CB -0.521 28.907 29.460 -0.054 0.000 1.149 187 W HN 0.445 nan 8.180 nan 0.000 0.482 188 F N -0.215 119.880 119.950 0.241 0.000 2.641 188 F HA 0.578 5.104 4.527 -0.003 0.000 0.302 188 F C 1.133 176.958 175.800 0.043 0.000 1.098 188 F CA 0.394 58.478 58.000 0.140 0.000 1.318 188 F CB -0.398 38.716 39.000 0.190 0.000 1.035 188 F HN 0.018 nan 8.300 nan 0.000 0.551 189 G N 1.075 109.677 108.800 -0.328 0.000 2.143 189 G HA2 -0.177 3.782 3.960 -0.002 0.000 0.175 189 G HA3 -0.177 3.782 3.960 -0.002 0.000 0.175 189 G C -0.106 174.586 174.900 -0.346 0.000 1.004 189 G CA -0.114 44.823 45.100 -0.272 0.000 0.671 189 G HN 0.391 nan 8.290 nan 0.000 0.512 190 L N 0.204 121.126 121.223 -0.501 0.000 2.475 190 L HA 0.560 4.899 4.340 -0.002 0.000 0.253 190 L C 1.655 178.352 176.870 -0.290 0.000 1.198 190 L CA 0.828 55.423 54.840 -0.409 0.000 0.814 190 L CB 0.476 42.241 42.059 -0.492 0.000 1.134 190 L HN 1.192 nan 8.230 nan 0.000 0.478 191 G N 0.398 109.040 108.800 -0.263 0.000 2.584 191 G HA2 -0.139 3.820 3.960 -0.002 0.000 0.229 191 G HA3 -0.139 3.820 3.960 -0.002 0.000 0.229 191 G C -0.723 174.021 174.900 -0.260 0.000 1.320 191 G CA -0.306 44.645 45.100 -0.248 0.000 0.891 191 G HN 1.005 nan 8.290 nan 0.000 0.573 192 V N -2.993 116.703 119.914 -0.365 0.000 2.769 192 V HA 0.850 4.968 4.120 -0.002 0.000 0.312 192 V C 0.017 175.880 176.094 -0.384 0.000 1.061 192 V CA -0.324 61.761 62.300 -0.358 0.000 0.931 192 V CB 1.756 33.361 31.823 -0.363 0.000 1.010 192 V HN 1.217 nan 8.190 nan 0.000 0.433 193 Q N 2.356 121.997 119.800 -0.266 0.000 2.286 193 Q HA 0.536 4.875 4.340 -0.002 0.000 0.257 193 Q C -0.536 175.312 176.000 -0.255 0.000 0.941 193 Q CA 0.066 55.721 55.803 -0.245 0.000 0.912 193 Q CB 1.224 29.864 28.738 -0.162 0.000 1.192 193 Q HN 0.889 nan 8.270 nan 0.000 0.410 194 K N 2.306 122.495 120.400 -0.351 0.000 2.443 194 K HA 0.385 4.703 4.320 -0.002 0.000 0.252 194 K C -1.335 175.135 176.600 -0.216 0.000 0.933 194 K CA -0.599 55.509 56.287 -0.299 0.000 0.792 194 K CB 1.201 33.458 32.500 -0.404 0.000 1.185 194 K HN 0.434 nan 8.250 nan 0.000 0.425 195 K N 2.254 122.617 120.400 -0.062 0.000 2.355 195 K HA 0.168 4.487 4.320 -0.002 0.000 0.270 195 K C -0.734 175.940 176.600 0.123 0.000 1.003 195 K CA -0.331 55.969 56.287 0.022 0.000 0.957 195 K CB 0.520 33.031 32.500 0.018 0.000 0.939 195 K HN 0.587 nan 8.250 nan 0.000 0.482 196 C N 3.455 122.852 119.300 0.162 0.000 2.442 196 C HA 0.113 4.572 4.460 -0.002 0.000 0.362 196 C C 1.206 176.258 174.990 0.103 0.000 1.242 196 C CA -0.163 58.963 59.018 0.181 0.000 1.741 196 C CB -1.096 26.728 27.740 0.141 0.000 2.378 196 C HN 0.908 nan 8.230 nan 0.000 0.549 197 E N 0.207 120.467 120.200 0.099 0.000 2.475 197 E HA 0.015 4.363 4.350 -0.002 0.000 0.205 197 E C 1.219 177.848 176.600 0.049 0.000 0.822 197 E CA 0.127 56.565 56.400 0.063 0.000 1.240 197 E CB 0.262 29.996 29.700 0.058 0.000 1.222 197 E HN 0.778 nan 8.360 nan 0.000 0.581 198 T N -1.041 113.545 114.554 0.053 0.000 2.732 198 T HA 0.131 4.480 4.350 -0.002 0.000 0.287 198 T C 1.434 176.146 174.700 0.020 0.000 0.993 198 T CA -0.315 61.805 62.100 0.033 0.000 0.966 198 T CB 0.599 69.487 68.868 0.033 0.000 1.047 198 T HN -0.010 nan 8.240 nan 0.000 0.527 199 I N 0.140 120.716 120.570 0.009 0.000 2.202 199 I HA -0.047 4.121 4.170 -0.002 0.000 0.242 199 I C 2.966 179.078 176.117 -0.010 0.000 1.091 199 I CA 1.326 62.627 61.300 0.001 0.000 1.368 199 I CB -0.677 37.322 38.000 -0.002 0.000 1.058 199 I HN 0.753 nan 8.210 nan 0.000 0.410 200 E N 0.998 121.186 120.200 -0.019 0.000 2.085 200 E HA -0.261 4.088 4.350 -0.002 0.000 0.194 200 E C 2.070 178.628 176.600 -0.069 0.000 0.994 200 E CA 1.531 57.905 56.400 -0.043 0.000 0.801 200 E CB -0.066 29.604 29.700 -0.050 0.000 0.743 200 E HN 0.571 nan 8.360 nan 0.000 0.453 201 E N -0.367 119.798 120.200 -0.059 0.000 2.347 201 E HA -0.095 4.254 4.350 -0.002 0.000 0.196 201 E C 1.746 178.325 176.600 -0.035 0.000 1.008 201 E CA 0.527 56.874 56.400 -0.089 0.000 0.852 201 E CB 0.214 29.926 29.700 0.020 0.000 0.783 201 E HN 0.312 nan 8.360 nan 0.000 0.505 202 I N 0.686 121.254 120.570 -0.003 0.000 4.139 202 I HA -0.049 4.120 4.170 -0.002 0.000 0.320 202 I C 0.877 177.014 176.117 0.034 0.000 1.290 202 I CA -0.148 61.167 61.300 0.025 0.000 1.253 202 I CB 0.477 38.494 38.000 0.029 0.000 1.122 202 I HN 0.039 nan 8.210 nan 0.000 0.421 203 Q N 1.741 121.549 119.800 0.013 0.000 2.392 203 Q HA 0.055 4.394 4.340 -0.002 0.000 0.262 203 Q C -0.079 175.939 176.000 0.031 0.000 1.003 203 Q CA -0.252 55.556 55.803 0.008 0.000 0.888 203 Q CB 0.538 29.267 28.738 -0.014 0.000 1.260 203 Q HN 0.070 nan 8.270 nan 0.000 0.435 204 N N 1.926 120.614 118.700 -0.019 0.000 2.442 204 N HA 0.011 4.749 4.740 -0.002 0.000 0.265 204 N C 0.239 175.684 175.510 -0.109 0.000 1.138 204 N CA -0.178 52.796 53.050 -0.126 0.000 0.956 204 N CB 1.574 39.838 38.487 -0.371 0.000 1.067 204 N HN 0.635 nan 8.380 nan 0.000 0.474 205 V N 0.828 120.709 119.914 -0.054 0.000 3.650 205 V HA 0.261 4.380 4.120 -0.002 0.000 0.271 205 V C 0.310 176.365 176.094 -0.064 0.000 1.281 205 V CA 0.061 62.335 62.300 -0.043 0.000 1.120 205 V CB -0.939 30.880 31.823 -0.006 0.000 0.856 205 V HN 0.774 nan 8.190 nan 0.000 0.443 206 K N 1.539 121.871 120.400 -0.114 0.000 3.585 206 K HA -0.168 4.150 4.320 -0.002 0.000 0.275 206 K C 1.028 177.592 176.600 -0.060 0.000 1.026 206 K CA 0.767 56.961 56.287 -0.155 0.000 0.800 206 K CB -2.053 30.345 32.500 -0.169 0.000 1.401 206 K HN 0.877 nan 8.250 nan 0.000 0.453 207 S N -0.567 115.163 115.700 0.051 0.000 2.501 207 S HA -0.015 4.453 4.470 -0.002 0.000 0.220 207 S C 0.476 175.216 174.600 0.233 0.000 0.997 207 S CA 0.544 58.831 58.200 0.146 0.000 0.919 207 S CB -0.251 63.071 63.200 0.202 0.000 0.778 207 S HN 0.519 nan 8.310 nan 0.000 0.523 208 Y N -0.463 119.894 120.300 0.095 0.000 2.609 208 Y HA 0.782 5.331 4.550 -0.002 0.000 0.342 208 Y C -1.529 174.423 175.900 0.086 0.000 1.058 208 Y CA -1.764 56.403 58.100 0.112 0.000 1.055 208 Y CB 0.900 39.468 38.460 0.180 0.000 1.292 208 Y HN -0.017 nan 8.280 nan 0.000 0.476 209 D N 1.412 121.852 120.400 0.067 0.000 2.363 209 D HA 0.216 4.855 4.640 -0.002 0.000 0.258 209 D C -2.080 174.298 176.300 0.130 0.000 1.259 209 D CA -0.057 53.918 54.000 -0.042 0.000 0.921 209 D CB 0.434 41.212 40.800 -0.036 0.000 1.201 209 D HN 0.706 nan 8.370 nan 0.000 0.524 210 D N 2.537 123.092 120.400 0.259 0.000 2.763 210 D HA 0.138 4.777 4.640 -0.002 0.000 0.235 210 D C -0.084 176.383 176.300 0.278 0.000 1.334 210 D CA -0.339 53.822 54.000 0.268 0.000 0.950 210 D CB 1.679 42.667 40.800 0.314 0.000 1.433 210 D HN 0.123 nan 8.370 nan 0.000 0.580 211 D N 1.510 122.012 120.400 0.170 0.000 2.348 211 D HA -0.087 4.552 4.640 -0.002 0.000 0.216 211 D C 1.827 178.234 176.300 0.180 0.000 0.970 211 D CA 0.872 54.961 54.000 0.148 0.000 0.889 211 D CB 0.252 41.105 40.800 0.088 0.000 0.912 211 D HN 0.535 nan 8.370 nan 0.000 0.524 212 T N -2.261 112.425 114.554 0.220 0.000 3.100 212 T HA 0.074 4.422 4.350 -0.002 0.000 0.253 212 T C 0.841 175.693 174.700 0.253 0.000 1.118 212 T CA -0.107 62.143 62.100 0.250 0.000 1.058 212 T CB 0.074 69.125 68.868 0.305 0.000 0.953 212 T HN -0.188 nan 8.240 nan 0.000 0.515 213 V N 3.688 123.754 119.914 0.253 0.000 2.304 213 V HA 0.366 4.485 4.120 -0.002 0.000 0.269 213 V C -2.448 173.784 176.094 0.230 0.000 1.036 213 V CA -2.246 60.146 62.300 0.153 0.000 0.840 213 V CB 0.595 32.473 31.823 0.093 0.000 1.036 213 V HN 0.227 nan 8.190 nan 0.000 0.466 214 P HA 0.009 nan 4.420 nan 0.000 0.263 214 P C -0.606 176.810 177.300 0.194 0.000 1.195 214 P CA 0.052 63.243 63.100 0.152 0.000 0.762 214 P CB 0.134 31.873 31.700 0.065 0.000 0.799 215 Y N 4.295 124.698 120.300 0.171 0.000 2.442 215 Y HA 0.219 4.767 4.550 -0.002 0.000 0.330 215 Y C -0.243 175.699 175.900 0.072 0.000 1.129 215 Y CA 0.083 58.286 58.100 0.171 0.000 1.365 215 Y CB 0.520 39.072 38.460 0.152 0.000 1.233 215 Y HN 0.085 nan 8.280 nan 0.000 0.529 216 V N 7.745 127.324 119.914 -0.557 0.000 2.328 216 V HA 0.225 4.343 4.120 -0.002 0.000 0.278 216 V C -0.414 175.338 176.094 -0.569 0.000 1.021 216 V CA -1.143 60.913 62.300 -0.408 0.000 0.838 216 V CB 0.930 32.587 31.823 -0.276 0.000 0.999 216 V HN 0.637 nan 8.190 nan 0.000 0.447 217 K N 5.440 125.698 120.400 -0.238 0.000 2.363 217 K HA 0.369 4.688 4.320 -0.002 0.000 0.289 217 K C -0.409 176.152 176.600 -0.065 0.000 1.063 217 K CA -0.022 56.227 56.287 -0.064 0.000 0.967 217 K CB 0.397 32.957 32.500 0.101 0.000 0.987 217 K HN 0.553 nan 8.250 nan 0.000 0.473 218 L N 3.550 124.733 121.223 -0.066 0.000 2.416 218 L HA 0.023 4.362 4.340 -0.002 0.000 0.272 218 L C 1.381 178.262 176.870 0.020 0.000 1.161 218 L CA 0.129 54.953 54.840 -0.026 0.000 0.845 218 L CB 0.650 42.706 42.059 -0.005 0.000 1.119 218 L HN 0.712 nan 8.230 nan 0.000 0.464 219 E N 0.978 121.189 120.200 0.018 0.000 2.216 219 E HA 0.029 4.377 4.350 -0.002 0.000 0.192 219 E C 0.084 176.716 176.600 0.053 0.000 0.973 219 E CA 0.398 56.816 56.400 0.031 0.000 0.851 219 E CB 0.511 30.217 29.700 0.010 0.000 0.804 219 E HN 0.714 nan 8.360 nan 0.000 0.477 220 S N -0.024 115.708 115.700 0.055 0.000 2.588 220 S HA 0.567 5.036 4.470 -0.002 0.000 0.275 220 S C -0.984 173.693 174.600 0.129 0.000 1.130 220 S CA -1.077 57.163 58.200 0.067 0.000 0.855 220 S CB 1.325 64.515 63.200 -0.018 0.000 1.116 220 S HN 0.266 nan 8.310 nan 0.000 0.472 221 Y N -0.742 119.552 120.300 -0.011 0.000 2.609 221 Y HA 0.815 5.363 4.550 -0.003 0.000 0.342 221 Y C -0.815 175.091 175.900 0.010 0.000 1.058 221 Y CA -1.365 56.730 58.100 -0.010 0.000 1.055 221 Y CB 1.148 39.611 38.460 0.005 0.000 1.292 221 Y HN 0.759 nan 8.280 nan 0.000 0.476 222 R N 1.409 121.925 120.500 0.026 0.000 2.532 222 R HA 0.478 4.816 4.340 -0.002 0.000 0.295 222 R C -1.389 175.018 176.300 0.178 0.000 0.968 222 R CA -0.976 55.088 56.100 -0.059 0.000 0.916 222 R CB 1.459 31.724 30.300 -0.058 0.000 1.124 222 R HN 1.028 nan 8.270 nan 0.000 0.463 223 H N -0.415 118.699 119.070 0.073 0.000 2.980 223 H HA 0.450 5.005 4.556 -0.003 0.000 0.367 223 H C -1.143 174.260 175.328 0.126 0.000 1.206 223 H CA -0.948 55.260 56.048 0.266 0.000 1.126 223 H CB 0.992 30.932 29.762 0.298 0.000 1.838 223 H HN 0.290 nan 8.280 nan 0.000 0.552 224 L N 1.894 123.255 121.223 0.230 0.000 2.399 224 L HA 0.329 4.668 4.340 -0.002 0.000 0.266 224 L C 0.842 177.849 176.870 0.229 0.000 1.114 224 L CA -0.909 53.932 54.840 0.001 0.000 0.804 224 L CB 1.712 43.614 42.059 -0.260 0.000 1.146 224 L HN 0.804 nan 8.230 nan 0.000 0.451 225 V N -3.503 116.467 119.914 0.095 0.000 3.477 225 V HA 0.427 4.545 4.120 -0.002 0.000 0.297 225 V C -0.284 175.876 176.094 0.109 0.000 1.433 225 V CA 0.083 62.475 62.300 0.153 0.000 1.052 225 V CB 0.431 32.315 31.823 0.101 0.000 0.895 225 V HN 0.823 nan 8.190 nan 0.000 0.438 226 D N -0.161 120.269 120.400 0.050 0.000 2.692 226 D HA 0.242 4.881 4.640 -0.002 0.000 0.290 226 D C -1.181 174.977 176.300 -0.237 0.000 1.281 226 D CA -0.567 53.420 54.000 -0.021 0.000 0.804 226 D CB 1.729 42.480 40.800 -0.082 0.000 1.331 226 D HN 0.025 nan 8.370 nan 0.000 0.432 227 N N 1.076 119.545 118.700 -0.386 0.000 2.447 227 N HA 0.108 4.847 4.740 -0.002 0.000 0.263 227 N C -1.594 173.411 175.510 -0.842 0.000 1.226 227 N CA -0.870 51.621 53.050 -0.932 0.000 0.906 227 N CB 1.175 39.367 38.487 -0.491 0.000 1.060 227 N HN 0.190 nan 8.380 nan 0.000 0.468 228 P HA 0.101 nan 4.420 nan 0.000 0.231 228 P C -0.280 176.449 177.300 -0.953 0.000 1.168 228 P CA 0.218 62.694 63.100 -1.041 0.000 0.779 228 P CB 0.002 30.910 31.700 -1.320 0.000 0.844 229 C N -1.402 117.473 119.300 -0.709 0.000 4.591 229 C HA -0.130 4.329 4.460 -0.002 0.000 0.308 229 C C -0.118 174.799 174.990 -0.121 0.000 1.258 229 C CA -0.470 58.347 59.018 -0.335 0.000 2.128 229 C CB -3.430 24.176 27.740 -0.224 0.000 1.231 229 C HN 0.137 nan 8.230 nan 0.000 0.742 230 F N 0.350 120.228 119.950 -0.120 0.000 2.492 230 F HA 0.812 5.337 4.527 -0.003 0.000 0.327 230 F C 0.475 176.260 175.800 -0.026 0.000 1.079 230 F CA -1.422 56.545 58.000 -0.056 0.000 0.967 230 F CB 0.889 39.870 39.000 -0.030 0.000 1.169 230 F HN 0.034 nan 8.300 nan 0.000 0.472 231 L N 3.570 124.899 121.223 0.177 0.000 2.329 231 L HA 0.691 5.030 4.340 -0.002 0.000 0.279 231 L C -1.240 175.655 176.870 0.041 0.000 1.014 231 L CA -0.956 53.935 54.840 0.085 0.000 0.814 231 L CB 2.048 44.131 42.059 0.040 0.000 1.257 231 L HN 0.418 nan 8.230 nan 0.000 0.424 232 L N 2.666 123.915 121.223 0.044 0.000 2.680 232 L HA 0.384 4.722 4.340 -0.002 0.000 0.260 232 L C -0.851 176.035 176.870 0.027 0.000 0.975 232 L CA -0.080 54.769 54.840 0.015 0.000 0.920 232 L CB 1.362 43.432 42.059 0.018 0.000 1.234 232 L HN 0.482 nan 8.230 nan 0.000 0.429 233 D N 2.897 123.307 120.400 0.017 0.000 2.357 233 D HA 0.377 5.016 4.640 -0.002 0.000 0.242 233 D C 0.195 176.520 176.300 0.042 0.000 1.153 233 D CA 0.441 54.461 54.000 0.033 0.000 0.918 233 D CB 1.734 42.554 40.800 0.033 0.000 1.181 233 D HN 0.780 nan 8.370 nan 0.000 0.435 234 A N 0.675 123.536 122.820 0.067 0.000 2.600 234 A HA 0.285 4.604 4.320 -0.002 0.000 0.244 234 A C 1.395 179.019 177.584 0.067 0.000 1.016 234 A CA 0.959 53.047 52.037 0.085 0.000 0.778 234 A CB -0.556 18.514 19.000 0.116 0.000 0.920 234 A HN 0.842 nan 8.150 nan 0.000 0.513 235 G N 1.871 110.701 108.800 0.050 0.000 2.155 235 G HA2 0.000 3.959 3.960 -0.002 0.000 0.257 235 G HA3 0.000 3.959 3.960 -0.002 0.000 0.257 235 G C 0.944 175.836 174.900 -0.013 0.000 0.983 235 G CA 0.720 45.835 45.100 0.026 0.000 0.676 235 G HN 2.090 nan 8.290 nan 0.000 0.528 236 G N -0.641 108.145 108.800 -0.024 0.000 2.527 236 G HA2 0.554 4.513 3.960 -0.002 0.000 0.248 236 G HA3 0.554 4.513 3.960 -0.002 0.000 0.248 236 G C -0.072 174.762 174.900 -0.108 0.000 1.231 236 G CA -0.441 44.626 45.100 -0.054 0.000 0.838 236 G HN 0.701 nan 8.290 nan 0.000 0.570 237 I N 1.278 121.772 120.570 -0.127 0.000 2.447 237 I HA 0.454 4.622 4.170 -0.002 0.000 0.287 237 I C 0.656 176.661 176.117 -0.187 0.000 1.023 237 I CA -0.652 60.543 61.300 -0.175 0.000 1.083 237 I CB 2.065 39.968 38.000 -0.163 0.000 1.245 237 I HN 0.601 nan 8.210 nan 0.000 0.434 238 G N 4.861 113.534 108.800 -0.213 0.000 2.489 238 G HA2 0.728 4.687 3.960 -0.002 0.000 0.327 238 G HA3 0.728 4.687 3.960 -0.002 0.000 0.327 238 G C -1.259 173.493 174.900 -0.246 0.000 1.189 238 G CA -0.504 44.456 45.100 -0.232 0.000 0.962 238 G HN 0.309 nan 8.290 nan 0.000 0.486 239 V N 0.749 120.504 119.914 -0.266 0.000 2.577 239 V HA 0.471 4.590 4.120 -0.002 0.000 0.303 239 V C -0.503 175.383 176.094 -0.348 0.000 1.042 239 V CA -0.484 61.653 62.300 -0.272 0.000 0.872 239 V CB 1.496 33.188 31.823 -0.218 0.000 0.998 239 V HN 0.585 nan 8.190 nan 0.000 0.423 240 L N 3.719 124.663 121.223 -0.465 0.000 2.341 240 L HA 0.811 5.150 4.340 -0.002 0.000 0.278 240 L C 0.203 176.733 176.870 -0.567 0.000 1.005 240 L CA 0.186 54.599 54.840 -0.712 0.000 0.818 240 L CB 1.997 43.181 42.059 -1.458 0.000 1.259 240 L HN 0.742 nan 8.230 nan 0.000 0.418 241 S N 1.076 116.556 115.700 -0.366 0.000 3.952 241 S HA 0.671 5.140 4.470 -0.002 0.000 0.293 241 S C -1.811 172.526 174.600 -0.438 0.000 1.090 241 S CA -0.327 57.683 58.200 -0.316 0.000 1.264 241 S CB 0.944 64.056 63.200 -0.147 0.000 1.393 241 S HN 0.352 nan 8.310 nan 0.000 0.757 242 Y N 0.382 120.727 120.300 0.075 0.000 2.524 242 Y HA 0.722 5.271 4.550 -0.002 0.000 0.347 242 Y C 0.120 175.980 175.900 -0.066 0.000 1.005 242 Y CA -0.751 57.378 58.100 0.049 0.000 1.025 242 Y CB 1.683 40.162 38.460 0.033 0.000 1.275 242 Y HN 0.739 nan 8.280 nan 0.000 0.460 243 A N 0.589 123.440 122.820 0.051 0.000 2.354 243 A HA 0.476 4.795 4.320 -0.002 0.000 0.269 243 A C -0.385 177.118 177.584 -0.136 0.000 1.109 243 A CA -0.377 51.540 52.037 -0.201 0.000 0.800 243 A CB -0.650 18.160 19.000 -0.317 0.000 1.045 243 A HN 1.099 nan 8.150 nan 0.000 0.489 244 H N 0.760 119.882 119.070 0.087 0.000 2.713 244 H HA -0.169 4.386 4.556 -0.002 0.000 0.311 244 H C 0.164 175.613 175.328 0.202 0.000 1.175 244 H CA 0.909 57.041 56.048 0.140 0.000 1.143 244 H CB -2.282 27.540 29.762 0.100 0.000 1.434 244 H HN 0.951 nan 8.280 nan 0.000 0.418 245 H N -2.087 117.048 119.070 0.108 0.000 2.690 245 H HA -0.198 4.357 4.556 -0.002 0.000 0.309 245 H C 0.214 175.557 175.328 0.024 0.000 1.138 245 H CA 1.083 57.168 56.048 0.062 0.000 1.142 245 H CB -0.895 28.896 29.762 0.048 0.000 1.410 245 H HN 0.612 nan 8.280 nan 0.000 0.409 246 N N 0.734 119.499 118.700 0.108 0.000 2.491 246 N HA 0.114 4.852 4.740 -0.002 0.000 0.274 246 N C 1.044 176.526 175.510 -0.047 0.000 1.023 246 N CA -0.708 52.370 53.050 0.046 0.000 0.902 246 N CB 0.421 38.978 38.487 0.117 0.000 1.267 246 N HN -0.019 nan 8.380 nan 0.000 0.503 247 I N 1.140 121.552 120.570 -0.264 0.000 2.423 247 I HA -0.175 3.994 4.170 -0.002 0.000 0.254 247 I C 0.600 176.680 176.117 -0.061 0.000 1.151 247 I CA 1.026 62.035 61.300 -0.485 0.000 1.421 247 I CB -0.457 37.284 38.000 -0.433 0.000 1.079 247 I HN 0.521 nan 8.210 nan 0.000 0.431 248 D N 1.005 121.397 120.400 -0.014 0.000 2.349 248 D HA -0.029 4.610 4.640 -0.002 0.000 0.224 248 D C 0.539 176.879 176.300 0.066 0.000 1.029 248 D CA 0.461 54.471 54.000 0.015 0.000 0.879 248 D CB 0.059 40.859 40.800 0.000 0.000 0.906 248 D HN 0.488 nan 8.370 nan 0.000 0.528 249 E N 1.440 121.727 120.200 0.145 0.000 3.588 249 E HA 0.155 4.504 4.350 -0.002 0.000 0.213 249 E C -2.445 174.278 176.600 0.206 0.000 1.168 249 E CA -1.606 54.888 56.400 0.157 0.000 1.254 249 E CB 1.208 31.010 29.700 0.170 0.000 1.302 249 E HN 0.114 nan 8.360 nan 0.000 0.429 250 P HA 0.100 nan 4.420 nan 0.000 0.271 250 P C -0.740 176.660 177.300 0.167 0.000 1.216 250 P CA 0.090 63.211 63.100 0.034 0.000 0.771 250 P CB 1.386 32.823 31.700 -0.439 0.000 0.864 251 A N 3.594 126.544 122.820 0.216 0.000 2.498 251 A HA 0.585 4.904 4.320 -0.002 0.000 0.298 251 A C -1.161 176.422 177.584 -0.002 0.000 1.075 251 A CA -0.886 51.227 52.037 0.126 0.000 0.714 251 A CB 1.161 20.162 19.000 0.001 0.000 1.299 251 A HN 0.533 nan 8.150 nan 0.000 0.407 252 L N 0.660 121.726 121.223 -0.261 0.000 2.305 252 L HA 0.593 4.931 4.340 -0.002 0.000 0.281 252 L C 0.210 176.874 176.870 -0.344 0.000 1.085 252 L CA -0.046 54.524 54.840 -0.450 0.000 0.813 252 L CB 0.987 42.494 42.059 -0.920 0.000 1.157 252 L HN 0.727 nan 8.230 nan 0.000 0.436 253 E N 3.955 123.974 120.200 -0.301 0.000 2.129 253 E HA 0.150 4.499 4.350 -0.002 0.000 0.283 253 E C 0.429 176.885 176.600 -0.240 0.000 1.080 253 E CA 0.243 56.501 56.400 -0.236 0.000 0.867 253 E CB 0.609 30.183 29.700 -0.210 0.000 1.056 253 E HN 0.748 nan 8.360 nan 0.000 0.404 254 L N 3.337 124.438 121.223 -0.203 0.000 2.201 254 L HA -0.060 4.278 4.340 -0.002 0.000 0.212 254 L C 1.754 178.531 176.870 -0.155 0.000 1.105 254 L CA 1.128 55.857 54.840 -0.185 0.000 0.775 254 L CB -0.238 41.733 42.059 -0.145 0.000 0.913 254 L HN 0.633 nan 8.230 nan 0.000 0.440 255 A N -0.132 122.611 122.820 -0.128 0.000 2.238 255 A HA 0.321 4.640 4.320 -0.002 0.000 0.208 255 A C 1.644 179.151 177.584 -0.127 0.000 1.177 255 A CA 0.643 52.626 52.037 -0.090 0.000 0.804 255 A CB -0.718 18.272 19.000 -0.017 0.000 0.823 255 A HN 0.468 nan 8.150 nan 0.000 0.482 256 G N 0.759 109.453 108.800 -0.177 0.000 2.634 256 G HA2 -0.336 3.623 3.960 -0.002 0.000 0.309 256 G HA3 -0.336 3.623 3.960 -0.002 0.000 0.309 256 G C -0.822 173.950 174.900 -0.214 0.000 1.265 256 G CA 0.539 45.517 45.100 -0.203 0.000 0.998 256 G HN 0.412 nan 8.290 nan 0.000 0.551 257 P HA 0.207 nan 4.420 nan 0.000 0.249 257 P C 0.553 177.506 177.300 -0.578 0.000 1.229 257 P CA 0.091 62.998 63.100 -0.322 0.000 0.788 257 P CB 0.055 31.587 31.700 -0.280 0.000 1.072 258 F N 3.168 122.695 119.950 -0.705 0.000 2.543 258 F HA 0.203 4.729 4.527 -0.001 0.000 0.375 258 F C 0.242 175.824 175.800 -0.364 0.000 1.075 258 F CA 0.046 57.579 58.000 -0.778 0.000 1.225 258 F CB 0.434 39.144 39.000 -0.483 0.000 1.099 258 F HN -0.217 nan 8.300 nan 0.000 0.561 259 V N 2.373 121.736 119.914 -0.918 0.000 2.925 259 V HA 0.614 4.733 4.120 -0.002 0.000 0.311 259 V C -0.456 175.180 176.094 -0.763 0.000 1.104 259 V CA -0.869 61.094 62.300 -0.562 0.000 0.954 259 V CB 1.066 32.762 31.823 -0.211 0.000 1.022 259 V HN 0.851 nan 8.190 nan 0.000 0.427 260 S N 2.392 117.842 115.700 -0.416 0.000 2.562 260 S HA 0.479 4.948 4.470 -0.002 0.000 0.281 260 S C -2.295 172.213 174.600 -0.153 0.000 1.333 260 S CA -0.653 57.405 58.200 -0.237 0.000 1.052 260 S CB -0.114 63.056 63.200 -0.049 0.000 0.884 260 S HN 0.847 nan 8.310 nan 0.000 0.506 261 P HA 0.267 nan 4.420 nan 0.000 0.268 261 P C -2.009 175.269 177.300 -0.037 0.000 1.205 261 P CA -0.981 62.086 63.100 -0.056 0.000 0.771 261 P CB -0.497 31.188 31.700 -0.024 0.000 0.858 262 P HA 0.107 nan 4.420 nan 0.000 0.272 262 P C -0.473 176.819 177.300 -0.012 0.000 1.230 262 P CA -0.376 62.711 63.100 -0.021 0.000 0.788 262 P CB 0.887 32.575 31.700 -0.019 0.000 0.949 263 E N 0.000 120.196 120.200 -0.006 0.000 2.725 263 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 263 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 263 E CB 0.000 29.700 29.700 0.000 0.000 0.812 263 E HN 0.000 nan 8.360 nan 0.000 0.440