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 3fow_1_A DATA FIRST_RESID 3 DATA SEQUENCE NLLRHLKISK EQITPVVLVV GDPGRVDKIK VVCDSYVDLA YNREYKSVEC DATA SEQUENCE HYKGQKFLCV SHGIGSAGCA ICFEELCQNG AKVIIRAGSC GSLQPDLIKR DATA SEQUENCE GDICICNAAV REDRVSHLLI HGDFPAVGDF DVYDTLNKCA QELNVPVFNG DATA SEQUENCE ISVSSDMFYP NKIIPSRLED YSKANAAVVE MELATLMVIG TLRKVKTGGI DATA SEQUENCE LIVDGCPFKX XXXXXXXXLV PHQLENMIKI ALGACAKLAT KYA 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 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.507 175.510 -0.005 0.000 1.280 3 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 3 N CB 0.000 38.485 38.487 -0.004 0.000 1.341 4 L N 2.441 123.659 121.223 -0.008 0.000 2.399 4 L HA 0.506 4.851 4.340 0.007 0.000 0.266 4 L C 0.685 177.544 176.870 -0.018 0.000 1.114 4 L CA -0.894 53.940 54.840 -0.009 0.000 0.804 4 L CB 0.648 42.702 42.059 -0.008 0.000 1.146 4 L HN 0.328 nan 8.230 nan 0.000 0.451 5 L N 2.176 123.390 121.223 -0.016 0.000 2.456 5 L HA 0.091 4.435 4.340 0.007 0.000 0.272 5 L C 1.668 178.510 176.870 -0.047 0.000 1.189 5 L CA 0.111 54.938 54.840 -0.023 0.000 0.846 5 L CB 0.330 42.378 42.059 -0.018 0.000 1.111 5 L HN 0.707 nan 8.230 nan 0.000 0.475 6 R N 1.208 121.669 120.500 -0.066 0.000 2.091 6 R HA -0.178 4.166 4.340 0.007 0.000 0.238 6 R C 1.474 177.588 176.300 -0.310 0.000 1.136 6 R CA 1.956 57.950 56.100 -0.178 0.000 0.959 6 R CB 0.044 30.225 30.300 -0.199 0.000 0.856 6 R HN 0.709 nan 8.270 nan 0.000 0.437 7 H N -1.027 117.983 119.070 -0.101 0.000 2.422 7 H HA 0.144 4.704 4.556 0.007 0.000 0.303 7 H C 1.833 177.079 175.328 -0.137 0.000 1.033 7 H CA 0.777 56.745 56.048 -0.134 0.000 1.335 7 H CB 0.071 29.657 29.762 -0.293 0.000 1.458 7 H HN 0.028 nan 8.280 nan 0.000 0.556 8 L N 0.408 121.579 121.223 -0.086 0.000 2.275 8 L HA -0.105 4.240 4.340 0.007 0.000 0.215 8 L C 0.436 177.331 176.870 0.041 0.000 1.119 8 L CA 0.679 55.496 54.840 -0.040 0.000 0.790 8 L CB -0.099 41.924 42.059 -0.061 0.000 0.919 8 L HN 0.245 nan 8.230 nan 0.000 0.443 9 K N 0.691 121.101 120.400 0.016 0.000 3.160 9 K HA -0.183 4.142 4.320 0.007 0.000 0.280 9 K C -0.142 176.475 176.600 0.028 0.000 1.154 9 K CA 1.047 57.348 56.287 0.022 0.000 0.822 9 K CB -2.166 30.359 32.500 0.042 0.000 1.239 9 K HN 0.594 nan 8.250 nan 0.000 0.489 10 I N -3.090 117.493 120.570 0.021 0.000 3.133 10 I HA 0.595 4.770 4.170 0.007 0.000 0.311 10 I C 0.631 176.755 176.117 0.011 0.000 1.072 10 I CA -0.926 60.387 61.300 0.022 0.000 1.015 10 I CB 2.221 40.237 38.000 0.027 0.000 1.233 10 I HN 0.045 nan 8.210 nan 0.000 0.473 11 S N 0.855 116.562 115.700 0.013 0.000 2.681 11 S HA 0.327 4.801 4.470 0.007 0.000 0.299 11 S C 0.738 175.343 174.600 0.008 0.000 1.113 11 S CA -0.561 57.644 58.200 0.008 0.000 1.013 11 S CB 1.960 65.166 63.200 0.009 0.000 1.076 11 S HN 0.907 nan 8.310 nan 0.000 0.534 12 K N 0.998 121.401 120.400 0.006 0.000 2.074 12 K HA -0.201 4.124 4.320 0.007 0.000 0.209 12 K C 1.694 178.299 176.600 0.008 0.000 1.048 12 K CA 2.098 58.388 56.287 0.006 0.000 0.926 12 K CB -0.305 32.198 32.500 0.005 0.000 0.713 12 K HN 0.763 nan 8.250 nan 0.000 0.444 13 E N 0.737 120.943 120.200 0.011 0.000 2.204 13 E HA -0.218 4.136 4.350 0.007 0.000 0.194 13 E C 1.695 178.305 176.600 0.016 0.000 0.989 13 E CA 1.170 57.578 56.400 0.014 0.000 0.824 13 E CB -0.322 29.387 29.700 0.015 0.000 0.756 13 E HN 0.595 nan 8.360 nan 0.000 0.477 14 Q N 0.414 120.223 119.800 0.016 0.000 2.436 14 Q HA 0.123 4.467 4.340 0.007 0.000 0.209 14 Q C 0.585 176.594 176.000 0.015 0.000 0.965 14 Q CA 0.215 56.029 55.803 0.018 0.000 0.910 14 Q CB 0.039 28.789 28.738 0.020 0.000 0.980 14 Q HN 0.296 nan 8.270 nan 0.000 0.491 15 I N 2.464 123.041 120.570 0.012 0.000 2.379 15 I HA 0.008 4.183 4.170 0.007 0.000 0.290 15 I C 0.656 176.774 176.117 0.002 0.000 1.063 15 I CA -0.338 60.968 61.300 0.009 0.000 1.351 15 I CB 0.943 38.946 38.000 0.005 0.000 1.410 15 I HN 0.034 nan 8.210 nan 0.000 0.505 16 T N 3.529 118.087 114.554 0.007 0.000 2.904 16 T HA 0.250 4.605 4.350 0.007 0.000 0.290 16 T C -1.730 172.940 174.700 -0.050 0.000 1.018 16 T CA -1.657 60.444 62.100 0.002 0.000 1.075 16 T CB 1.194 70.087 68.868 0.042 0.000 0.986 16 T HN 0.293 nan 8.240 nan 0.000 0.523 17 P HA -0.035 nan 4.420 nan 0.000 0.216 17 P C 0.131 177.251 177.300 -0.299 0.000 1.153 17 P CA 0.584 63.490 63.100 -0.324 0.000 0.858 17 P CB -0.013 31.327 31.700 -0.600 0.000 0.789 18 V N 0.063 119.881 119.914 -0.159 0.000 2.427 18 V HA 0.237 4.362 4.120 0.007 0.000 0.286 18 V C 0.042 176.134 176.094 -0.004 0.000 1.034 18 V CA -0.557 61.681 62.300 -0.103 0.000 0.893 18 V CB 2.041 33.804 31.823 -0.099 0.000 0.982 18 V HN -0.286 nan 8.190 nan 0.000 0.452 19 V N 5.735 125.634 119.914 -0.025 0.000 2.588 19 V HA 0.451 4.576 4.120 0.007 0.000 0.304 19 V C -0.508 175.592 176.094 0.010 0.000 1.042 19 V CA -0.725 61.599 62.300 0.039 0.000 0.877 19 V CB 1.859 33.712 31.823 0.050 0.000 0.996 19 V HN 0.665 nan 8.190 nan 0.000 0.425 20 L N 7.006 128.265 121.223 0.059 0.000 2.265 20 L HA 0.709 5.053 4.340 0.007 0.000 0.288 20 L C -0.176 176.746 176.870 0.085 0.000 1.058 20 L CA 0.104 54.964 54.840 0.034 0.000 0.809 20 L CB 1.433 43.517 42.059 0.041 0.000 1.179 20 L HN 0.611 nan 8.230 nan 0.000 0.429 21 V N 4.648 124.628 119.914 0.111 0.000 2.581 21 V HA 0.932 5.056 4.120 0.007 0.000 0.303 21 V C -0.381 175.813 176.094 0.167 0.000 1.041 21 V CA -0.456 61.974 62.300 0.217 0.000 0.907 21 V CB 1.456 33.559 31.823 0.466 0.000 0.994 21 V HN 0.760 nan 8.190 nan 0.000 0.442 22 V N 1.038 120.962 119.914 0.018 0.000 3.130 22 V HA 0.939 5.063 4.120 0.007 0.000 0.310 22 V C 0.849 176.588 176.094 -0.591 0.000 1.158 22 V CA 0.223 62.438 62.300 -0.141 0.000 1.029 22 V CB 1.310 33.069 31.823 -0.107 0.000 1.057 22 V HN 1.047 nan 8.190 nan 0.000 0.436 23 G N 0.065 108.579 108.800 -0.477 0.000 2.439 23 G HA2 -0.011 3.953 3.960 0.007 0.000 0.212 23 G HA3 -0.011 3.953 3.960 0.007 0.000 0.212 23 G C 0.351 175.063 174.900 -0.313 0.000 1.199 23 G CA 0.833 45.617 45.100 -0.525 0.000 0.807 23 G HN 0.829 nan 8.290 nan 0.000 0.537 24 D N 1.009 121.292 120.400 -0.196 0.000 2.358 24 D HA 0.220 4.865 4.640 0.007 0.000 0.258 24 D C -1.317 174.890 176.300 -0.155 0.000 1.223 24 D CA -2.122 51.791 54.000 -0.144 0.000 0.886 24 D CB 1.773 42.509 40.800 -0.107 0.000 1.120 24 D HN -0.023 nan 8.370 nan 0.000 0.482 25 P HA -0.044 nan 4.420 nan 0.000 0.219 25 P C 1.292 178.471 177.300 -0.200 0.000 1.146 25 P CA 0.860 63.847 63.100 -0.188 0.000 0.808 25 P CB 0.202 31.824 31.700 -0.130 0.000 0.779 26 G N -0.169 108.551 108.800 -0.133 0.000 2.432 26 G HA2 -0.269 3.695 3.960 0.007 0.000 0.219 26 G HA3 -0.269 3.695 3.960 0.007 0.000 0.219 26 G C 1.809 176.636 174.900 -0.121 0.000 1.135 26 G CA 0.495 45.526 45.100 -0.115 0.000 0.767 26 G HN 0.192 nan 8.290 nan 0.000 0.550 27 R N -0.172 120.257 120.500 -0.119 0.000 2.115 27 R HA 0.041 4.385 4.340 0.007 0.000 0.230 27 R C 2.626 178.851 176.300 -0.125 0.000 1.111 27 R CA 0.802 56.836 56.100 -0.109 0.000 0.976 27 R CB -0.470 29.770 30.300 -0.100 0.000 0.870 27 R HN 0.231 nan 8.270 nan 0.000 0.445 28 V N 1.061 120.882 119.914 -0.154 0.000 2.287 28 V HA -0.288 3.836 4.120 0.007 0.000 0.248 28 V C 1.498 177.472 176.094 -0.199 0.000 1.053 28 V CA 2.222 64.421 62.300 -0.168 0.000 1.027 28 V CB -0.441 31.264 31.823 -0.197 0.000 0.646 28 V HN 0.372 nan 8.190 nan 0.000 0.447 29 D N -0.260 120.015 120.400 -0.209 0.000 2.178 29 D HA -0.105 4.539 4.640 0.007 0.000 0.202 29 D C 2.197 178.390 176.300 -0.178 0.000 0.974 29 D CA 0.859 54.724 54.000 -0.225 0.000 0.841 29 D CB -0.188 40.500 40.800 -0.187 0.000 0.953 29 D HN 0.402 nan 8.370 nan 0.000 0.478 30 K N 0.278 120.601 120.400 -0.129 0.000 2.288 30 K HA 0.026 4.351 4.320 0.007 0.000 0.201 30 K C 2.176 178.722 176.600 -0.089 0.000 1.048 30 K CA 0.216 56.448 56.287 -0.092 0.000 0.956 30 K CB 0.325 32.783 32.500 -0.070 0.000 0.746 30 K HN 0.269 nan 8.250 nan 0.000 0.461 31 I N 1.764 122.268 120.570 -0.110 0.000 2.494 31 I HA -0.208 3.966 4.170 0.007 0.000 0.250 31 I C 2.401 178.455 176.117 -0.104 0.000 1.112 31 I CA 0.799 62.041 61.300 -0.096 0.000 1.438 31 I CB -0.069 37.880 38.000 -0.085 0.000 1.111 31 I HN 0.121 nan 8.210 nan 0.000 0.431 32 K N 1.313 121.610 120.400 -0.172 0.000 2.209 32 K HA -0.132 4.192 4.320 0.007 0.000 0.204 32 K C 1.700 178.265 176.600 -0.060 0.000 1.048 32 K CA 1.859 58.021 56.287 -0.209 0.000 0.940 32 K CB -0.627 31.528 32.500 -0.576 0.000 0.729 32 K HN 0.373 nan 8.250 nan 0.000 0.451 33 V N -1.725 118.151 119.914 -0.063 0.000 3.129 33 V HA 0.019 4.144 4.120 0.007 0.000 0.259 33 V C 1.887 178.023 176.094 0.070 0.000 1.116 33 V CA 0.392 62.727 62.300 0.059 0.000 1.127 33 V CB 0.178 32.020 31.823 0.033 0.000 0.742 33 V HN 0.112 nan 8.190 nan 0.000 0.474 34 V N 0.057 119.989 119.914 0.031 0.000 3.306 34 V HA 0.033 4.158 4.120 0.007 0.000 0.264 34 V C 1.568 177.722 176.094 0.099 0.000 1.149 34 V CA 0.671 62.998 62.300 0.044 0.000 1.143 34 V CB -0.598 31.220 31.823 -0.008 0.000 0.767 34 V HN 0.667 nan 8.190 nan 0.000 0.476 35 C N 0.258 119.626 119.300 0.115 0.000 2.480 35 C HA 0.162 4.627 4.460 0.007 0.000 0.344 35 C C 2.008 177.151 174.990 0.256 0.000 1.380 35 C CA -0.531 58.624 59.018 0.228 0.000 2.386 35 C CB 0.608 28.437 27.740 0.149 0.000 2.210 35 C HN 0.491 nan 8.230 nan 0.000 0.640 36 D N 0.222 120.784 120.400 0.269 0.000 2.103 36 D HA 0.019 4.663 4.640 0.007 0.000 0.199 36 D C 0.877 177.245 176.300 0.112 0.000 0.978 36 D CA 1.574 55.665 54.000 0.152 0.000 0.829 36 D CB -0.094 40.765 40.800 0.098 0.000 0.981 36 D HN 0.699 nan 8.370 nan 0.000 0.464 37 S N -1.480 114.311 115.700 0.151 0.000 2.672 37 S HA 0.599 5.074 4.470 0.007 0.000 0.271 37 S C -1.433 173.323 174.600 0.260 0.000 1.171 37 S CA -0.979 57.276 58.200 0.091 0.000 0.817 37 S CB 1.721 64.890 63.200 -0.051 0.000 1.150 37 S HN 0.253 nan 8.310 nan 0.000 0.478 38 Y N -2.114 118.281 120.300 0.158 0.000 2.689 38 Y HA 0.849 5.404 4.550 0.007 0.000 0.333 38 Y C -1.952 174.005 175.900 0.095 0.000 1.208 38 Y CA -1.411 56.751 58.100 0.103 0.000 1.055 38 Y CB 0.860 39.316 38.460 -0.006 0.000 1.304 38 Y HN 0.609 nan 8.280 nan 0.000 0.455 39 V N 2.186 122.288 119.914 0.312 0.000 2.569 39 V HA 0.277 4.402 4.120 0.007 0.000 0.301 39 V C -1.180 175.055 176.094 0.235 0.000 1.044 39 V CA -0.909 61.521 62.300 0.216 0.000 0.874 39 V CB 1.546 33.446 31.823 0.129 0.000 1.002 39 V HN 0.776 nan 8.190 nan 0.000 0.424 40 D N 3.705 124.255 120.400 0.250 0.000 2.455 40 D HA 0.228 4.872 4.640 0.007 0.000 0.241 40 D C 0.747 177.098 176.300 0.085 0.000 1.138 40 D CA 0.279 54.356 54.000 0.129 0.000 0.877 40 D CB 1.757 42.630 40.800 0.121 0.000 1.187 40 D HN 0.368 nan 8.370 nan 0.000 0.451 41 L N 0.539 121.798 121.223 0.059 0.000 2.515 41 L HA 0.412 4.756 4.340 0.007 0.000 0.202 41 L C 0.776 177.684 176.870 0.063 0.000 1.056 41 L CA 0.224 55.097 54.840 0.055 0.000 0.847 41 L CB 0.132 42.216 42.059 0.042 0.000 1.131 41 L HN 0.436 nan 8.230 nan 0.000 0.484 42 A N -1.181 121.685 122.820 0.077 0.000 2.586 42 A HA 0.526 4.851 4.320 0.007 0.000 0.291 42 A C -2.197 175.501 177.584 0.189 0.000 1.062 42 A CA -0.298 51.808 52.037 0.114 0.000 0.666 42 A CB 1.023 20.083 19.000 0.100 0.000 1.281 42 A HN 0.117 nan 8.150 nan 0.000 0.421 43 Y N 1.957 122.281 120.300 0.039 0.000 2.317 43 Y HA 0.476 5.030 4.550 0.007 0.000 0.329 43 Y C -0.878 175.052 175.900 0.050 0.000 1.101 43 Y CA -0.544 57.580 58.100 0.040 0.000 1.228 43 Y CB 1.039 39.509 38.460 0.016 0.000 1.123 43 Y HN 0.859 nan 8.280 nan 0.000 0.457 44 N N 5.845 124.701 118.700 0.260 0.000 2.296 44 N HA 0.448 5.192 4.740 0.007 0.000 0.294 44 N C -0.399 175.183 175.510 0.120 0.000 1.033 44 N CA -0.182 52.925 53.050 0.096 0.000 0.839 44 N CB 1.602 40.176 38.487 0.145 0.000 1.395 44 N HN 0.901 nan 8.380 nan 0.000 0.479 45 R N 0.452 120.927 120.500 -0.040 0.000 3.772 45 R HA -0.264 4.080 4.340 0.007 0.000 0.480 45 R C 0.814 177.033 176.300 -0.135 0.000 0.241 45 R CA 2.248 58.302 56.100 -0.077 0.000 1.508 45 R CB -0.980 29.340 30.300 0.034 0.000 0.956 45 R HN 0.768 nan 8.270 nan 0.000 0.583 46 E N 1.738 121.751 120.200 -0.312 0.000 2.489 46 E HA -0.038 4.317 4.350 0.007 0.000 0.193 46 E C -0.311 176.122 176.600 -0.278 0.000 1.057 46 E CA 0.701 56.919 56.400 -0.303 0.000 0.866 46 E CB 0.173 29.624 29.700 -0.416 0.000 0.916 46 E HN 0.561 nan 8.360 nan 0.000 0.500 47 Y N 1.786 122.198 120.300 0.187 0.000 2.518 47 Y HA 0.356 4.911 4.550 0.008 0.000 0.344 47 Y C 0.312 176.333 175.900 0.202 0.000 0.982 47 Y CA -0.700 57.486 58.100 0.143 0.000 1.234 47 Y CB 0.925 39.449 38.460 0.106 0.000 1.114 47 Y HN -0.225 nan 8.280 nan 0.000 0.515 48 K N 2.156 122.629 120.400 0.121 0.000 2.213 48 K HA 0.523 4.847 4.320 0.007 0.000 0.270 48 K C -0.718 175.865 176.600 -0.029 0.000 1.002 48 K CA -0.350 55.876 56.287 -0.102 0.000 0.868 48 K CB 0.885 33.025 32.500 -0.600 0.000 1.093 48 K HN 0.496 nan 8.250 nan 0.000 0.454 49 S N 2.196 117.902 115.700 0.010 0.000 2.454 49 S HA 0.514 4.988 4.470 0.007 0.000 0.306 49 S C -1.276 173.317 174.600 -0.012 0.000 1.100 49 S CA -0.688 57.522 58.200 0.016 0.000 1.087 49 S CB 1.589 64.820 63.200 0.052 0.000 1.019 49 S HN 0.340 nan 8.310 nan 0.000 0.480 50 V N 3.122 123.020 119.914 -0.027 0.000 2.668 50 V HA 0.323 4.448 4.120 0.007 0.000 0.304 50 V C -0.273 175.793 176.094 -0.047 0.000 1.071 50 V CA -0.834 61.445 62.300 -0.035 0.000 0.894 50 V CB 1.949 33.710 31.823 -0.103 0.000 1.008 50 V HN 0.896 nan 8.190 nan 0.000 0.425 51 E N 3.567 123.739 120.200 -0.046 0.000 2.217 51 E HA 0.261 4.615 4.350 0.007 0.000 0.279 51 E C -0.727 175.690 176.600 -0.304 0.000 1.068 51 E CA -0.313 55.990 56.400 -0.162 0.000 0.882 51 E CB 0.630 30.252 29.700 -0.129 0.000 1.039 51 E HN 0.756 nan 8.360 nan 0.000 0.418 52 C N 4.661 123.664 119.300 -0.495 0.000 2.364 52 C HA 0.416 4.880 4.460 0.007 0.000 0.356 52 C C -0.392 174.040 174.990 -0.929 0.000 1.201 52 C CA -0.694 57.961 59.018 -0.605 0.000 2.227 52 C CB 0.393 27.718 27.740 -0.692 0.000 2.387 52 C HN 0.721 nan 8.230 nan 0.000 0.546 53 H N 1.446 120.372 119.070 -0.240 0.000 2.800 53 H HA 0.397 4.958 4.556 0.008 0.000 0.322 53 H C -1.430 173.914 175.328 0.027 0.000 0.979 53 H CA -0.096 55.869 56.048 -0.138 0.000 1.277 53 H CB 1.284 31.012 29.762 -0.058 0.000 1.484 53 H HN 0.709 nan 8.280 nan 0.000 0.512 54 Y N 2.013 122.306 120.300 -0.013 0.000 2.470 54 Y HA 0.135 4.690 4.550 0.007 0.000 0.341 54 Y C 0.012 176.004 175.900 0.153 0.000 1.021 54 Y CA -1.251 56.912 58.100 0.106 0.000 1.025 54 Y CB 1.157 39.747 38.460 0.217 0.000 1.266 54 Y HN 0.576 nan 8.280 nan 0.000 0.448 55 K N 4.255 124.475 120.400 -0.300 0.000 3.356 55 K HA -0.247 4.077 4.320 0.007 0.000 0.270 55 K C 0.941 177.535 176.600 -0.011 0.000 0.901 55 K CA 1.088 57.258 56.287 -0.195 0.000 0.688 55 K CB -1.673 30.686 32.500 -0.236 0.000 1.460 55 K HN 1.319 nan 8.250 nan 0.000 0.458 56 G N -0.719 108.092 108.800 0.018 0.000 2.196 56 G HA2 -0.337 3.628 3.960 0.007 0.000 0.268 56 G HA3 -0.337 3.628 3.960 0.007 0.000 0.268 56 G C 0.040 175.005 174.900 0.108 0.000 0.975 56 G CA 0.749 45.880 45.100 0.051 0.000 0.648 56 G HN 0.387 nan 8.290 nan 0.000 0.538 57 Q N -0.220 119.678 119.800 0.163 0.000 2.215 57 Q HA 0.631 4.975 4.340 0.007 0.000 0.256 57 Q C 0.043 176.154 176.000 0.185 0.000 0.972 57 Q CA -0.589 55.352 55.803 0.229 0.000 0.889 57 Q CB 1.752 30.695 28.738 0.342 0.000 1.281 57 Q HN 0.459 nan 8.270 nan 0.000 0.456 58 K N 2.223 122.725 120.400 0.171 0.000 2.545 58 K HA 0.488 4.812 4.320 0.007 0.000 0.252 58 K C -1.665 174.960 176.600 0.042 0.000 0.948 58 K CA -0.364 55.898 56.287 -0.042 0.000 0.827 58 K CB 0.573 33.110 32.500 0.061 0.000 1.128 58 K HN 0.515 nan 8.250 nan 0.000 0.429 59 F N 1.616 121.526 119.950 -0.067 0.000 2.654 59 F HA 0.470 5.001 4.527 0.007 0.000 0.308 59 F C -1.073 174.683 175.800 -0.072 0.000 1.108 59 F CA -1.371 56.598 58.000 -0.053 0.000 0.957 59 F CB 0.875 39.861 39.000 -0.024 0.000 1.309 59 F HN 0.193 nan 8.300 nan 0.000 0.446 60 L N 1.829 123.141 121.223 0.147 0.000 2.453 60 L HA 0.436 4.781 4.340 0.007 0.000 0.261 60 L C -0.141 176.824 176.870 0.160 0.000 1.179 60 L CA -0.657 54.229 54.840 0.077 0.000 0.813 60 L CB 1.203 43.298 42.059 0.060 0.000 1.110 60 L HN 0.915 nan 8.230 nan 0.000 0.466 61 C N 2.608 121.951 119.300 0.072 0.000 2.396 61 C HA 0.791 5.255 4.460 0.007 0.000 0.321 61 C C -0.433 174.577 174.990 0.033 0.000 1.233 61 C CA -0.269 58.789 59.018 0.067 0.000 1.440 61 C CB 0.859 28.615 27.740 0.027 0.000 2.110 61 C HN 0.547 nan 8.230 nan 0.000 0.473 62 V N 5.729 125.677 119.914 0.058 0.000 2.808 62 V HA 0.611 4.735 4.120 0.007 0.000 0.308 62 V C 0.077 176.208 176.094 0.062 0.000 1.099 62 V CA -0.390 61.952 62.300 0.071 0.000 0.920 62 V CB 2.224 34.120 31.823 0.122 0.000 1.014 62 V HN 0.995 nan 8.190 nan 0.000 0.425 63 S N 1.914 117.626 115.700 0.019 0.000 2.616 63 S HA 0.530 5.004 4.470 0.007 0.000 0.277 63 S C 0.340 174.965 174.600 0.043 0.000 1.234 63 S CA -0.352 57.798 58.200 -0.083 0.000 1.028 63 S CB 0.796 63.909 63.200 -0.145 0.000 0.988 63 S HN 1.055 nan 8.310 nan 0.000 0.522 64 H N -0.234 118.858 119.070 0.037 0.000 3.230 64 H HA 0.403 4.964 4.556 0.008 0.000 0.259 64 H C 0.887 176.129 175.328 -0.143 0.000 1.195 64 H CA -0.412 55.651 56.048 0.024 0.000 1.112 64 H CB -0.469 29.261 29.762 -0.053 0.000 1.638 64 H HN 1.104 nan 8.280 nan 0.000 0.624 65 G N 1.926 110.619 108.800 -0.177 0.000 2.645 65 G HA2 -0.267 3.697 3.960 0.007 0.000 0.239 65 G HA3 -0.267 3.697 3.960 0.007 0.000 0.239 65 G C -0.519 174.386 174.900 0.009 0.000 1.331 65 G CA -0.101 44.925 45.100 -0.125 0.000 0.890 65 G HN 0.303 nan 8.290 nan 0.000 0.572 66 I N 1.920 122.482 120.570 -0.014 0.000 2.428 66 I HA 0.580 4.755 4.170 0.007 0.000 0.296 66 I C 0.953 177.087 176.117 0.028 0.000 0.985 66 I CA 0.556 61.866 61.300 0.017 0.000 1.260 66 I CB 1.081 39.056 38.000 -0.042 0.000 1.389 66 I HN 2.068 nan 8.210 nan 0.000 0.484 67 G N 3.399 112.228 108.800 0.047 0.000 2.784 67 G HA2 -0.175 3.789 3.960 0.007 0.000 0.686 67 G HA3 -0.175 3.789 3.960 0.007 0.000 0.686 67 G C 0.438 175.337 174.900 -0.003 0.000 1.156 67 G CA -0.198 44.916 45.100 0.024 0.000 0.757 67 G HN 0.796 nan 8.290 nan 0.000 0.642 68 S N 0.627 116.331 115.700 0.006 0.000 2.359 68 S HA 0.011 4.485 4.470 0.007 0.000 0.224 68 S C 2.750 177.328 174.600 -0.037 0.000 1.035 68 S CA 2.255 60.453 58.200 -0.004 0.000 1.018 68 S CB -0.440 62.778 63.200 0.030 0.000 0.876 68 S HN 2.271 nan 8.310 nan 0.000 0.448 69 A N 1.828 124.634 122.820 -0.024 0.000 1.930 69 A HA 0.254 4.578 4.320 0.007 0.000 0.217 69 A C 2.378 179.921 177.584 -0.068 0.000 1.175 69 A CA 1.493 53.507 52.037 -0.037 0.000 0.627 69 A CB -1.586 17.403 19.000 -0.018 0.000 0.815 69 A HN 0.658 nan 8.150 nan 0.000 0.443 70 G N -0.737 108.029 108.800 -0.056 0.000 2.430 70 G HA2 -0.187 3.777 3.960 0.007 0.000 0.216 70 G HA3 -0.187 3.777 3.960 0.007 0.000 0.216 70 G C 1.680 176.546 174.900 -0.057 0.000 1.146 70 G CA 1.384 46.465 45.100 -0.030 0.000 0.793 70 G HN 0.917 nan 8.290 nan 0.000 0.537 71 C N -0.213 118.962 119.300 -0.209 0.000 2.485 71 C HA 0.589 5.053 4.460 0.007 0.000 0.277 71 C C 3.101 177.556 174.990 -0.892 0.000 1.376 71 C CA 0.678 59.338 59.018 -0.598 0.000 1.759 71 C CB -0.668 26.570 27.740 -0.835 0.000 1.970 71 C HN 0.437 nan 8.230 nan 0.000 0.509 72 A N 1.425 123.998 122.820 -0.412 0.000 1.933 72 A HA 0.002 4.327 4.320 0.007 0.000 0.218 72 A C 2.191 179.646 177.584 -0.216 0.000 1.175 72 A CA 1.801 53.710 52.037 -0.214 0.000 0.628 72 A CB -0.694 18.264 19.000 -0.069 0.000 0.814 72 A HN 0.672 nan 8.150 nan 0.000 0.444 73 I N -0.867 119.552 120.570 -0.253 0.000 2.226 73 I HA -0.304 3.871 4.170 0.007 0.000 0.245 73 I C 2.741 178.662 176.117 -0.327 0.000 1.100 73 I CA 1.330 62.456 61.300 -0.291 0.000 1.374 73 I CB -0.320 37.425 38.000 -0.424 0.000 1.057 73 I HN 0.615 nan 8.210 nan 0.000 0.413 74 C N 1.136 120.196 119.300 -0.400 0.000 2.436 74 C HA -0.224 4.240 4.460 0.007 0.000 0.277 74 C C 2.781 177.700 174.990 -0.118 0.000 1.241 74 C CA 0.896 59.710 59.018 -0.341 0.000 1.721 74 C CB -1.265 26.332 27.740 -0.238 0.000 2.043 74 C HN 0.460 nan 8.230 nan 0.000 0.472 75 F N 0.854 120.764 119.950 -0.066 0.000 2.171 75 F HA -0.107 4.424 4.527 0.006 0.000 0.300 75 F C 2.765 178.530 175.800 -0.059 0.000 1.090 75 F CA 1.365 59.329 58.000 -0.060 0.000 1.293 75 F CB -0.496 38.460 39.000 -0.073 0.000 1.013 75 F HN 0.292 nan 8.300 nan 0.000 0.486 76 E N 0.728 120.985 120.200 0.095 0.000 2.072 76 E HA -0.184 4.170 4.350 0.007 0.000 0.191 76 E C 1.992 178.600 176.600 0.012 0.000 0.985 76 E CA 1.103 57.524 56.400 0.035 0.000 0.801 76 E CB -0.349 29.348 29.700 -0.004 0.000 0.750 76 E HN 0.569 nan 8.360 nan 0.000 0.452 77 E N 0.567 120.756 120.200 -0.017 0.000 2.110 77 E HA -0.123 4.232 4.350 0.007 0.000 0.193 77 E C 2.329 178.929 176.600 0.001 0.000 0.988 77 E CA 0.537 56.925 56.400 -0.019 0.000 0.804 77 E CB -0.036 29.632 29.700 -0.054 0.000 0.745 77 E HN 0.186 nan 8.360 nan 0.000 0.458 78 L N 0.135 121.372 121.223 0.024 0.000 2.027 78 L HA -0.212 4.133 4.340 0.007 0.000 0.206 78 L C 2.577 179.461 176.870 0.023 0.000 1.074 78 L CA 0.844 55.706 54.840 0.037 0.000 0.745 78 L CB -0.325 41.783 42.059 0.081 0.000 0.898 78 L HN 0.309 nan 8.230 nan 0.000 0.433 79 C N -0.800 118.518 119.300 0.031 0.000 2.457 79 C HA -0.125 4.340 4.460 0.007 0.000 0.278 79 C C 2.676 177.669 174.990 0.005 0.000 1.309 79 C CA 0.310 59.335 59.018 0.012 0.000 1.735 79 C CB -0.705 27.043 27.740 0.014 0.000 1.992 79 C HN 0.506 nan 8.230 nan 0.000 0.493 80 Q N 0.600 120.404 119.800 0.007 0.000 2.500 80 Q HA -0.015 4.329 4.340 0.007 0.000 0.213 80 Q C 0.562 176.563 176.000 0.001 0.000 0.974 80 Q CA 0.751 56.555 55.803 0.002 0.000 0.918 80 Q CB -0.015 28.724 28.738 0.001 0.000 0.980 80 Q HN 0.687 nan 8.270 nan 0.000 0.505 81 N N -1.460 117.241 118.700 0.001 0.000 2.451 81 N HA 0.151 4.896 4.740 0.007 0.000 0.271 81 N C -0.004 175.504 175.510 -0.003 0.000 1.410 81 N CA 0.641 53.691 53.050 0.000 0.000 0.884 81 N CB 1.879 40.367 38.487 0.001 0.000 1.332 81 N HN 0.254 nan 8.380 nan 0.000 0.498 82 G N 0.198 108.993 108.800 -0.007 0.000 2.192 82 G HA2 -0.198 3.766 3.960 0.007 0.000 0.193 82 G HA3 -0.198 3.766 3.960 0.007 0.000 0.193 82 G C 0.261 175.136 174.900 -0.042 0.000 0.999 82 G CA -0.069 45.021 45.100 -0.017 0.000 0.659 82 G HN 0.525 nan 8.290 nan 0.000 0.503 83 A N -0.019 122.777 122.820 -0.040 0.000 2.407 83 A HA 0.703 5.027 4.320 0.007 0.000 0.248 83 A C 1.252 178.780 177.584 -0.093 0.000 1.082 83 A CA 0.922 52.917 52.037 -0.070 0.000 0.785 83 A CB 0.537 19.514 19.000 -0.039 0.000 1.020 83 A HN 0.143 nan 8.150 nan 0.000 0.489 84 K N 0.323 120.624 120.400 -0.166 0.000 2.443 84 K HA 0.260 4.585 4.320 0.007 0.000 0.200 84 K C -0.485 176.052 176.600 -0.105 0.000 1.278 84 K CA 0.679 56.872 56.287 -0.157 0.000 0.925 84 K CB 0.746 33.022 32.500 -0.373 0.000 1.225 84 K HN 0.456 nan 8.250 nan 0.000 0.514 85 V N 2.726 122.554 119.914 -0.144 0.000 2.638 85 V HA 0.482 4.607 4.120 0.007 0.000 0.306 85 V C -0.652 175.384 176.094 -0.097 0.000 1.052 85 V CA -0.739 61.508 62.300 -0.087 0.000 0.885 85 V CB 2.370 34.158 31.823 -0.059 0.000 0.999 85 V HN 0.025 nan 8.190 nan 0.000 0.424 86 I N 5.695 126.203 120.570 -0.103 0.000 2.439 86 I HA 0.514 4.689 4.170 0.007 0.000 0.285 86 I C -0.876 175.163 176.117 -0.129 0.000 1.021 86 I CA -0.349 60.883 61.300 -0.113 0.000 1.091 86 I CB 1.993 39.897 38.000 -0.160 0.000 1.242 86 I HN 0.427 nan 8.210 nan 0.000 0.439 87 I N 5.845 126.355 120.570 -0.100 0.000 2.354 87 I HA 0.395 4.569 4.170 0.007 0.000 0.292 87 I C 0.211 176.298 176.117 -0.050 0.000 0.989 87 I CA -0.617 60.629 61.300 -0.091 0.000 1.188 87 I CB 1.653 39.593 38.000 -0.099 0.000 1.342 87 I HN 0.554 nan 8.210 nan 0.000 0.457 88 R N 5.806 126.278 120.500 -0.046 0.000 2.254 88 R HA 0.726 5.070 4.340 0.007 0.000 0.318 88 R C -0.977 175.337 176.300 0.022 0.000 1.031 88 R CA -0.269 55.849 56.100 0.029 0.000 0.905 88 R CB 1.105 31.421 30.300 0.027 0.000 1.050 88 R HN 0.748 nan 8.270 nan 0.000 0.456 89 A N 3.298 126.141 122.820 0.039 0.000 2.330 89 A HA 0.765 5.089 4.320 0.007 0.000 0.313 89 A C -0.476 177.120 177.584 0.021 0.000 1.124 89 A CA -0.167 51.876 52.037 0.010 0.000 0.774 89 A CB 1.679 20.670 19.000 -0.016 0.000 1.198 89 A HN 0.956 nan 8.150 nan 0.000 0.465 90 G N 0.201 109.011 108.800 0.016 0.000 2.561 90 G HA2 0.648 4.612 3.960 0.007 0.000 0.310 90 G HA3 0.648 4.612 3.960 0.007 0.000 0.310 90 G C -0.412 174.491 174.900 0.006 0.000 1.292 90 G CA 0.267 45.375 45.100 0.014 0.000 0.811 90 G HN 1.557 nan 8.290 nan 0.000 0.482 91 S N -2.079 113.626 115.700 0.008 0.000 2.747 91 S HA 0.848 5.323 4.470 0.007 0.000 0.300 91 S C 0.094 174.701 174.600 0.010 0.000 1.121 91 S CA -0.011 58.191 58.200 0.003 0.000 0.995 91 S CB 1.131 64.331 63.200 -0.000 0.000 1.113 91 S HN 2.321 nan 8.310 nan 0.000 0.547 92 C N -1.368 117.931 119.300 -0.002 0.000 3.295 92 C HA 0.925 5.390 4.460 0.007 0.000 0.341 92 C C 0.196 175.161 174.990 -0.042 0.000 1.418 92 C CA -0.324 58.685 59.018 -0.015 0.000 1.240 92 C CB 0.663 28.388 27.740 -0.024 0.000 1.562 92 C HN 1.292 nan 8.230 nan 0.000 0.457 93 G N 0.413 109.165 108.800 -0.080 0.000 2.434 93 G HA2 0.603 4.567 3.960 0.007 0.000 0.330 93 G HA3 0.603 4.567 3.960 0.007 0.000 0.330 93 G C -0.578 174.231 174.900 -0.151 0.000 1.155 93 G CA -0.063 44.961 45.100 -0.127 0.000 0.917 93 G HN 1.380 nan 8.290 nan 0.000 0.493 94 S N -0.303 115.300 115.700 -0.162 0.000 2.537 94 S HA 0.313 4.788 4.470 0.007 0.000 0.275 94 S C 0.915 175.385 174.600 -0.215 0.000 1.272 94 S CA -0.686 57.417 58.200 -0.161 0.000 1.050 94 S CB 0.517 63.639 63.200 -0.129 0.000 0.961 94 S HN 0.403 nan 8.310 nan 0.000 0.496 95 L N 3.681 124.815 121.223 -0.149 0.000 2.808 95 L HA 0.352 4.696 4.340 0.007 0.000 0.246 95 L C 0.154 177.088 176.870 0.108 0.000 1.153 95 L CA -0.068 54.724 54.840 -0.080 0.000 0.956 95 L CB 0.180 42.222 42.059 -0.028 0.000 1.270 95 L HN 0.504 nan 8.230 nan 0.000 0.528 96 Q N 0.263 120.070 119.800 0.012 0.000 3.064 96 Q HA 0.265 4.609 4.340 0.007 0.000 0.258 96 Q C -2.063 173.929 176.000 -0.014 0.000 0.972 96 Q CA -1.480 54.331 55.803 0.012 0.000 0.761 96 Q CB 1.421 30.124 28.738 -0.059 0.000 1.281 96 Q HN 0.019 nan 8.270 nan 0.000 0.455 97 P HA -0.044 nan 4.420 nan 0.000 0.229 97 P C 0.485 177.792 177.300 0.012 0.000 1.160 97 P CA 0.691 63.809 63.100 0.030 0.000 0.777 97 P CB 0.596 32.354 31.700 0.096 0.000 0.814 98 D N -0.973 119.436 120.400 0.015 0.000 2.224 98 D HA -0.060 4.585 4.640 0.007 0.000 0.205 98 D C 1.591 177.895 176.300 0.006 0.000 0.965 98 D CA 0.859 54.867 54.000 0.013 0.000 0.852 98 D CB -0.131 40.679 40.800 0.017 0.000 0.947 98 D HN 0.139 nan 8.370 nan 0.000 0.494 99 L N -0.520 120.685 121.223 -0.030 0.000 2.547 99 L HA 0.325 4.669 4.340 0.007 0.000 0.218 99 L C 0.176 176.933 176.870 -0.189 0.000 1.048 99 L CA 0.530 55.344 54.840 -0.043 0.000 0.859 99 L CB 0.579 42.618 42.059 -0.034 0.000 1.128 99 L HN -0.228 nan 8.230 nan 0.000 0.483 100 I N 0.913 121.301 120.570 -0.303 0.000 2.355 100 I HA 0.287 4.462 4.170 0.007 0.000 0.288 100 I C -0.494 175.505 176.117 -0.197 0.000 0.999 100 I CA -0.383 60.631 61.300 -0.477 0.000 1.163 100 I CB 1.364 38.989 38.000 -0.625 0.000 1.316 100 I HN -0.004 nan 8.210 nan 0.000 0.454 101 K N 4.502 124.844 120.400 -0.098 0.000 2.295 101 K HA 0.488 4.812 4.320 0.007 0.000 0.239 101 K C -0.213 176.378 176.600 -0.015 0.000 0.991 101 K CA -1.002 55.268 56.287 -0.028 0.000 0.845 101 K CB 1.686 34.196 32.500 0.017 0.000 1.197 101 K HN 0.409 nan 8.250 nan 0.000 0.441 102 R N 0.668 121.162 120.500 -0.010 0.000 2.494 102 R HA -0.061 4.283 4.340 0.007 0.000 0.291 102 R C 0.376 176.676 176.300 -0.001 0.000 0.953 102 R CA 1.847 57.942 56.100 -0.009 0.000 1.098 102 R CB -0.512 29.786 30.300 -0.003 0.000 0.911 102 R HN 0.874 nan 8.270 nan 0.000 0.407 103 G N 3.114 111.907 108.800 -0.011 0.000 2.232 103 G HA2 -0.220 3.745 3.960 0.007 0.000 0.226 103 G HA3 -0.220 3.745 3.960 0.007 0.000 0.226 103 G C -0.251 174.647 174.900 -0.004 0.000 0.996 103 G CA 0.101 45.187 45.100 -0.024 0.000 0.626 103 G HN 0.676 nan 8.290 nan 0.000 0.509 104 D N 0.659 121.084 120.400 0.043 0.000 2.382 104 D HA 0.450 5.095 4.640 0.007 0.000 0.240 104 D C 0.820 177.182 176.300 0.102 0.000 1.146 104 D CA 0.386 54.461 54.000 0.125 0.000 0.897 104 D CB 0.933 41.869 40.800 0.226 0.000 1.197 104 D HN 0.373 nan 8.370 nan 0.000 0.432 105 I N 1.085 121.741 120.570 0.142 0.000 2.377 105 I HA 0.196 4.370 4.170 0.007 0.000 0.293 105 I C -0.096 176.114 176.117 0.155 0.000 0.987 105 I CA -0.648 60.708 61.300 0.092 0.000 1.185 105 I CB 1.737 39.757 38.000 0.034 0.000 1.341 105 I HN 0.178 nan 8.210 nan 0.000 0.455 106 C N 7.874 127.235 119.300 0.102 0.000 2.345 106 C HA 0.603 5.067 4.460 0.007 0.000 0.323 106 C C -0.155 174.869 174.990 0.057 0.000 1.276 106 C CA -0.525 58.562 59.018 0.116 0.000 1.543 106 C CB 0.053 27.845 27.740 0.086 0.000 2.211 106 C HN 0.660 nan 8.230 nan 0.000 0.493 107 I N 5.982 126.581 120.570 0.049 0.000 2.307 107 I HA 0.312 4.487 4.170 0.007 0.000 0.289 107 I C -0.052 176.133 176.117 0.114 0.000 1.021 107 I CA -0.056 61.249 61.300 0.008 0.000 1.224 107 I CB 0.722 38.644 38.000 -0.131 0.000 1.376 107 I HN 0.576 nan 8.210 nan 0.000 0.470 108 C N 5.331 124.696 119.300 0.109 0.000 2.350 108 C HA 0.219 4.684 4.460 0.007 0.000 0.348 108 C C 1.662 176.707 174.990 0.092 0.000 1.260 108 C CA -0.741 58.343 59.018 0.111 0.000 1.966 108 C CB 0.629 28.383 27.740 0.025 0.000 2.380 108 C HN 0.804 nan 8.230 nan 0.000 0.535 109 N N 1.587 120.267 118.700 -0.035 0.000 2.405 109 N HA 0.163 4.907 4.740 0.007 0.000 0.175 109 N C 0.054 175.373 175.510 -0.317 0.000 1.051 109 N CA 0.483 53.287 53.050 -0.411 0.000 0.899 109 N CB 0.268 38.288 38.487 -0.778 0.000 1.000 109 N HN 0.760 nan 8.380 nan 0.000 0.451 110 A N -0.713 122.011 122.820 -0.161 0.000 2.609 110 A HA 0.847 5.172 4.320 0.007 0.000 0.291 110 A C -1.707 175.822 177.584 -0.091 0.000 1.096 110 A CA -0.282 51.681 52.037 -0.123 0.000 0.684 110 A CB 1.255 20.198 19.000 -0.095 0.000 1.282 110 A HN 0.438 nan 8.150 nan 0.000 0.412 111 A N -0.215 122.551 122.820 -0.090 0.000 2.539 111 A HA 0.714 5.038 4.320 0.007 0.000 0.296 111 A C -0.962 176.555 177.584 -0.112 0.000 1.073 111 A CA -0.477 51.504 52.037 -0.094 0.000 0.700 111 A CB 1.159 20.112 19.000 -0.078 0.000 1.296 111 A HN 1.543 nan 8.150 nan 0.000 0.405 112 V N 1.692 121.503 119.914 -0.171 0.000 2.530 112 V HA 0.210 4.335 4.120 0.007 0.000 0.282 112 V C 0.699 176.722 176.094 -0.119 0.000 1.048 112 V CA -0.078 62.085 62.300 -0.228 0.000 0.997 112 V CB 0.835 32.324 31.823 -0.556 0.000 0.987 112 V HN 0.813 nan 8.190 nan 0.000 0.477 113 R N 3.183 123.664 120.500 -0.032 0.000 4.496 113 R HA 0.149 4.494 4.340 0.007 0.000 0.211 113 R C 0.482 176.878 176.300 0.160 0.000 1.738 113 R CA -0.019 56.116 56.100 0.058 0.000 1.528 113 R CB -0.074 30.252 30.300 0.043 0.000 1.414 113 R HN 0.684 nan 8.270 nan 0.000 0.812 114 E N 2.402 122.646 120.200 0.074 0.000 2.422 114 E HA -0.042 4.312 4.350 0.007 0.000 0.267 114 E C -0.343 176.312 176.600 0.092 0.000 1.466 114 E CA -0.182 56.274 56.400 0.093 0.000 1.767 114 E CB 0.040 29.785 29.700 0.074 0.000 1.471 114 E HN 0.437 nan 8.360 nan 0.000 0.446 115 D N -1.270 119.214 120.400 0.140 0.000 2.666 115 D HA 0.178 4.822 4.640 0.007 0.000 0.252 115 D C 0.775 177.173 176.300 0.165 0.000 1.143 115 D CA -0.649 53.424 54.000 0.122 0.000 1.096 115 D CB 0.853 41.715 40.800 0.104 0.000 1.260 115 D HN -0.038 nan 8.370 nan 0.000 0.633 116 R N -0.861 119.720 120.500 0.135 0.000 2.243 116 R HA 0.229 4.573 4.340 0.007 0.000 0.193 116 R C 1.937 178.324 176.300 0.145 0.000 0.933 116 R CA 1.057 57.241 56.100 0.140 0.000 1.105 116 R CB -0.677 29.658 30.300 0.060 0.000 1.169 116 R HN 0.309 nan 8.270 nan 0.000 0.599 117 V N 1.070 121.033 119.914 0.082 0.000 2.250 117 V HA -0.312 3.812 4.120 0.007 0.000 0.250 117 V C 2.235 178.345 176.094 0.026 0.000 1.060 117 V CA 2.289 64.614 62.300 0.042 0.000 1.030 117 V CB -1.490 30.345 31.823 0.020 0.000 0.643 117 V HN 0.533 nan 8.190 nan 0.000 0.445 118 S N 0.620 116.329 115.700 0.015 0.000 2.387 118 S HA -0.339 4.135 4.470 0.007 0.000 0.230 118 S C 1.834 176.342 174.600 -0.153 0.000 1.035 118 S CA 2.238 60.389 58.200 -0.082 0.000 1.014 118 S CB -0.910 62.216 63.200 -0.123 0.000 0.836 118 S HN 0.757 nan 8.310 nan 0.000 0.466 119 H N 1.100 120.166 119.070 -0.006 0.000 2.462 119 H HA 0.290 4.849 4.556 0.006 0.000 0.292 119 H C 1.784 177.088 175.328 -0.040 0.000 1.049 119 H CA 1.323 57.365 56.048 -0.010 0.000 1.334 119 H CB -0.232 29.540 29.762 0.016 0.000 1.404 119 H HN 0.336 nan 8.280 nan 0.000 0.544 120 L N -0.352 120.907 121.223 0.061 0.000 2.478 120 L HA -0.069 4.276 4.340 0.007 0.000 0.223 120 L C 1.058 177.894 176.870 -0.056 0.000 1.140 120 L CA 0.062 54.905 54.840 0.006 0.000 0.842 120 L CB 0.102 42.167 42.059 0.012 0.000 0.953 120 L HN 0.258 nan 8.230 nan 0.000 0.452 121 L N -0.606 120.562 121.223 -0.091 0.000 2.286 121 L HA 0.264 4.608 4.340 0.007 0.000 0.203 121 L C 0.412 177.137 176.870 -0.241 0.000 1.068 121 L CA 1.004 55.759 54.840 -0.142 0.000 0.811 121 L CB 0.110 42.094 42.059 -0.125 0.000 0.989 121 L HN 0.067 nan 8.230 nan 0.000 0.467 122 I N -4.390 116.006 120.570 -0.290 0.000 3.195 122 I HA 0.316 4.491 4.170 0.007 0.000 0.313 122 I C -0.169 175.762 176.117 -0.311 0.000 1.237 122 I CA -1.204 59.837 61.300 -0.432 0.000 0.963 122 I CB 0.563 38.240 38.000 -0.538 0.000 1.278 122 I HN -0.082 nan 8.210 nan 0.000 0.460 123 H N 1.613 120.657 119.070 -0.043 0.000 3.073 123 H HA 0.065 4.622 4.556 0.001 0.000 0.340 123 H C 1.240 176.610 175.328 0.071 0.000 1.054 123 H CA 0.984 57.058 56.048 0.043 0.000 1.372 123 H CB 0.484 30.281 29.762 0.058 0.000 1.314 123 H HN 1.000 nan 8.280 nan 0.000 0.603 124 G N 1.945 110.907 108.800 0.270 0.000 2.471 124 G HA2 -0.208 3.756 3.960 0.007 0.000 0.219 124 G HA3 -0.208 3.756 3.960 0.007 0.000 0.219 124 G C 1.046 176.062 174.900 0.194 0.000 1.125 124 G CA 0.276 45.517 45.100 0.234 0.000 0.775 124 G HN 0.516 nan 8.290 nan 0.000 0.548 125 D N -0.392 120.129 120.400 0.202 0.000 2.309 125 D HA -0.044 4.600 4.640 0.007 0.000 0.212 125 D C 0.514 176.911 176.300 0.162 0.000 0.968 125 D CA 0.081 54.173 54.000 0.154 0.000 0.882 125 D CB -0.110 40.764 40.800 0.124 0.000 0.918 125 D HN 0.279 nan 8.370 nan 0.000 0.503 126 F N 2.421 122.392 119.950 0.034 0.000 2.456 126 F HA 0.205 4.738 4.527 0.011 0.000 0.358 126 F C -1.838 173.948 175.800 -0.022 0.000 1.095 126 F CA -2.228 55.775 58.000 0.006 0.000 1.216 126 F CB 0.656 39.651 39.000 -0.008 0.000 1.125 126 F HN -0.179 nan 8.300 nan 0.000 0.549 127 P HA 0.196 nan 4.420 nan 0.000 0.280 127 P C -1.486 175.729 177.300 -0.142 0.000 1.244 127 P CA -0.461 62.503 63.100 -0.227 0.000 0.784 127 P CB 1.226 32.750 31.700 -0.293 0.000 0.913 128 A N 3.934 126.719 122.820 -0.059 0.000 2.539 128 A HA 0.475 4.799 4.320 0.007 0.000 0.306 128 A C 0.314 177.847 177.584 -0.085 0.000 1.392 128 A CA -0.322 51.690 52.037 -0.042 0.000 1.060 128 A CB -0.691 18.285 19.000 -0.041 0.000 1.134 128 A HN 0.396 nan 8.150 nan 0.000 0.542 129 V N 1.087 120.944 119.914 -0.095 0.000 2.864 129 V HA 0.903 5.028 4.120 0.007 0.000 0.314 129 V C 0.747 176.751 176.094 -0.150 0.000 1.073 129 V CA -0.391 61.833 62.300 -0.126 0.000 0.956 129 V CB 1.333 33.100 31.823 -0.093 0.000 1.023 129 V HN 0.847 nan 8.190 nan 0.000 0.435 130 G N 0.354 109.001 108.800 -0.255 0.000 2.502 130 G HA2 0.481 4.445 3.960 0.007 0.000 0.305 130 G HA3 0.481 4.445 3.960 0.007 0.000 0.305 130 G C -1.008 173.715 174.900 -0.296 0.000 1.190 130 G CA -0.394 44.549 45.100 -0.261 0.000 0.933 130 G HN 0.927 nan 8.290 nan 0.000 0.503 131 D N -1.103 119.188 120.400 -0.183 0.000 2.350 131 D HA 0.229 4.873 4.640 0.007 0.000 0.249 131 D C 0.591 176.822 176.300 -0.115 0.000 1.119 131 D CA -0.361 53.592 54.000 -0.079 0.000 0.886 131 D CB 0.582 41.374 40.800 -0.013 0.000 1.195 131 D HN 0.128 nan 8.370 nan 0.000 0.437 132 F N 1.258 121.208 119.950 -0.000 0.000 2.456 132 F HA -0.007 4.524 4.527 0.007 0.000 0.298 132 F C 1.851 177.714 175.800 0.104 0.000 1.104 132 F CA 0.389 58.409 58.000 0.033 0.000 1.435 132 F CB -0.020 38.964 39.000 -0.027 0.000 1.078 132 F HN 0.412 nan 8.300 nan 0.000 0.546 133 D N 0.071 120.584 120.400 0.187 0.000 2.097 133 D HA -0.153 4.491 4.640 0.007 0.000 0.195 133 D C 2.570 178.926 176.300 0.094 0.000 0.989 133 D CA 1.300 55.376 54.000 0.126 0.000 0.827 133 D CB -0.702 40.148 40.800 0.083 0.000 0.966 133 D HN 0.046 nan 8.370 nan 0.000 0.456 134 V N 0.566 120.518 119.914 0.063 0.000 2.255 134 V HA -0.299 3.826 4.120 0.007 0.000 0.247 134 V C 2.203 178.319 176.094 0.036 0.000 1.051 134 V CA 1.693 64.007 62.300 0.024 0.000 1.018 134 V CB -0.742 31.074 31.823 -0.012 0.000 0.641 134 V HN 0.203 nan 8.190 nan 0.000 0.445 135 Y N 1.375 121.616 120.300 -0.099 0.000 2.081 135 Y HA -0.341 4.213 4.550 0.008 0.000 0.280 135 Y C 2.411 178.299 175.900 -0.020 0.000 1.163 135 Y CA 2.428 60.469 58.100 -0.099 0.000 1.135 135 Y CB -0.466 37.869 38.460 -0.208 0.000 0.970 135 Y HN 0.395 nan 8.280 nan 0.000 0.498 136 D N -1.162 119.333 120.400 0.159 0.000 2.117 136 D HA -0.162 4.482 4.640 0.007 0.000 0.197 136 D C 2.035 178.322 176.300 -0.021 0.000 0.987 136 D CA 2.101 56.145 54.000 0.074 0.000 0.829 136 D CB -0.276 40.617 40.800 0.155 0.000 0.961 136 D HN 0.432 nan 8.370 nan 0.000 0.460 137 T N 0.284 114.834 114.554 -0.006 0.000 2.684 137 T HA -0.133 4.221 4.350 0.007 0.000 0.267 137 T C 2.126 176.790 174.700 -0.061 0.000 1.036 137 T CA 1.001 63.087 62.100 -0.023 0.000 1.148 137 T CB -0.415 68.446 68.868 -0.012 0.000 0.863 137 T HN 0.152 nan 8.240 nan 0.000 0.436 138 L N 1.144 122.310 121.223 -0.094 0.000 2.042 138 L HA -0.146 4.198 4.340 0.007 0.000 0.210 138 L C 2.690 179.470 176.870 -0.151 0.000 1.076 138 L CA 1.172 55.939 54.840 -0.123 0.000 0.749 138 L CB -0.588 41.382 42.059 -0.148 0.000 0.893 138 L HN 0.285 nan 8.230 nan 0.000 0.432 139 N N -0.084 118.483 118.700 -0.221 0.000 2.244 139 N HA -0.149 4.596 4.740 0.007 0.000 0.183 139 N C 1.787 177.228 175.510 -0.115 0.000 1.016 139 N CA 1.100 54.023 53.050 -0.212 0.000 0.866 139 N CB 0.045 38.351 38.487 -0.302 0.000 0.980 139 N HN 0.393 nan 8.380 nan 0.000 0.430 140 K N 0.262 120.612 120.400 -0.082 0.000 2.103 140 K HA 0.039 4.364 4.320 0.007 0.000 0.204 140 K C 2.231 178.810 176.600 -0.034 0.000 1.052 140 K CA 0.581 56.841 56.287 -0.045 0.000 0.945 140 K CB 0.008 32.493 32.500 -0.025 0.000 0.722 140 K HN 0.137 nan 8.250 nan 0.000 0.443 141 C N 0.674 119.952 119.300 -0.036 0.000 2.432 141 C HA -0.113 4.352 4.460 0.007 0.000 0.277 141 C C 2.856 177.832 174.990 -0.023 0.000 1.249 141 C CA 1.018 60.024 59.018 -0.019 0.000 1.725 141 C CB -0.810 26.921 27.740 -0.016 0.000 2.028 141 C HN 0.556 nan 8.230 nan 0.000 0.477 142 A N -0.282 122.511 122.820 -0.045 0.000 1.948 142 A HA -0.280 4.044 4.320 0.007 0.000 0.220 142 A C 2.046 179.607 177.584 -0.039 0.000 1.177 142 A CA 1.883 53.892 52.037 -0.046 0.000 0.636 142 A CB -0.562 18.395 19.000 -0.071 0.000 0.815 142 A HN 0.796 nan 8.150 nan 0.000 0.449 143 Q N -0.884 118.892 119.800 -0.040 0.000 2.049 143 Q HA -0.138 4.206 4.340 0.007 0.000 0.198 143 Q C 2.034 178.023 176.000 -0.017 0.000 0.971 143 Q CA 1.345 57.130 55.803 -0.031 0.000 0.833 143 Q CB -0.182 28.537 28.738 -0.031 0.000 0.896 143 Q HN 0.750 nan 8.270 nan 0.000 0.434 144 E N 0.623 120.817 120.200 -0.011 0.000 2.118 144 E HA -0.169 4.185 4.350 0.007 0.000 0.195 144 E C 1.574 178.177 176.600 0.005 0.000 0.992 144 E CA 0.851 57.250 56.400 -0.001 0.000 0.804 144 E CB 0.004 29.706 29.700 0.005 0.000 0.741 144 E HN 0.315 nan 8.360 nan 0.000 0.458 145 L N 0.712 121.938 121.223 0.006 0.000 2.612 145 L HA 0.061 4.405 4.340 0.007 0.000 0.230 145 L C 0.716 177.592 176.870 0.009 0.000 1.140 145 L CA -0.103 54.746 54.840 0.014 0.000 0.896 145 L CB -0.417 41.655 42.059 0.022 0.000 1.065 145 L HN 0.228 nan 8.230 nan 0.000 0.447 146 N N 0.809 119.508 118.700 -0.001 0.000 2.721 146 N HA -0.173 4.571 4.740 0.007 0.000 0.249 146 N C -0.638 174.869 175.510 -0.005 0.000 1.072 146 N CA -0.089 52.958 53.050 -0.005 0.000 0.710 146 N CB -0.337 38.150 38.487 0.000 0.000 0.993 146 N HN 0.080 nan 8.380 nan 0.000 0.547 147 V N 2.352 122.259 119.914 -0.012 0.000 2.328 147 V HA 0.404 4.528 4.120 0.007 0.000 0.278 147 V C -1.542 174.525 176.094 -0.045 0.000 1.021 147 V CA -1.072 61.219 62.300 -0.015 0.000 0.838 147 V CB 1.339 33.156 31.823 -0.011 0.000 0.999 147 V HN 0.141 nan 8.190 nan 0.000 0.447 148 P HA 0.342 nan 4.420 nan 0.000 0.272 148 P C -0.783 176.432 177.300 -0.141 0.000 1.223 148 P CA 0.001 63.031 63.100 -0.117 0.000 0.784 148 P CB 1.875 33.502 31.700 -0.123 0.000 0.923 149 V N 2.606 122.381 119.914 -0.231 0.000 3.000 149 V HA 0.363 4.487 4.120 0.007 0.000 0.300 149 V C -0.974 174.959 176.094 -0.269 0.000 1.251 149 V CA -0.582 61.622 62.300 -0.160 0.000 0.972 149 V CB 1.903 33.668 31.823 -0.096 0.000 1.065 149 V HN 0.335 nan 8.190 nan 0.000 0.431 150 F N 3.712 123.655 119.950 -0.012 0.000 2.399 150 F HA 0.601 5.132 4.527 0.007 0.000 0.328 150 F C 0.725 176.533 175.800 0.014 0.000 1.084 150 F CA -0.370 57.634 58.000 0.006 0.000 1.053 150 F CB 1.418 40.424 39.000 0.011 0.000 1.209 150 F HN 0.413 nan 8.300 nan 0.000 0.502 151 N N 0.509 119.361 118.700 0.252 0.000 2.335 151 N HA 0.772 5.516 4.740 0.007 0.000 0.304 151 N C -0.238 175.397 175.510 0.209 0.000 1.135 151 N CA -0.446 52.738 53.050 0.224 0.000 0.817 151 N CB 2.113 40.756 38.487 0.261 0.000 1.294 151 N HN 0.843 nan 8.380 nan 0.000 0.497 152 G N -0.102 108.803 108.800 0.175 0.000 2.333 152 G HA2 0.246 4.211 3.960 0.007 0.000 0.288 152 G HA3 0.246 4.211 3.960 0.007 0.000 0.288 152 G C -1.701 173.232 174.900 0.055 0.000 1.286 152 G CA -0.770 44.393 45.100 0.105 0.000 0.865 152 G HN 0.384 nan 8.290 nan 0.000 0.506 153 I N 1.159 121.741 120.570 0.021 0.000 2.392 153 I HA 0.526 4.701 4.170 0.007 0.000 0.295 153 I C 0.475 176.571 176.117 -0.035 0.000 0.985 153 I CA -0.613 60.677 61.300 -0.017 0.000 1.221 153 I CB 1.858 39.843 38.000 -0.024 0.000 1.366 153 I HN 0.430 nan 8.210 nan 0.000 0.467 154 S N 4.969 120.636 115.700 -0.054 0.000 2.525 154 S HA 0.510 4.985 4.470 0.007 0.000 0.290 154 S C -0.574 173.959 174.600 -0.111 0.000 1.152 154 S CA -0.592 57.569 58.200 -0.066 0.000 1.072 154 S CB 1.339 64.511 63.200 -0.048 0.000 1.027 154 S HN 0.304 nan 8.310 nan 0.000 0.500 155 V N 4.673 124.513 119.914 -0.123 0.000 2.406 155 V HA 0.327 4.451 4.120 0.007 0.000 0.272 155 V C 0.030 176.062 176.094 -0.102 0.000 1.043 155 V CA -0.306 61.888 62.300 -0.177 0.000 0.915 155 V CB 1.189 32.917 31.823 -0.159 0.000 0.988 155 V HN 0.929 nan 8.190 nan 0.000 0.466 156 S N 3.967 119.614 115.700 -0.089 0.000 2.434 156 S HA 0.377 4.851 4.470 0.007 0.000 0.318 156 S C 0.038 174.633 174.600 -0.009 0.000 1.062 156 S CA -0.236 57.945 58.200 -0.032 0.000 1.116 156 S CB 1.006 64.198 63.200 -0.014 0.000 0.977 156 S HN 0.774 nan 8.310 nan 0.000 0.480 157 S N 1.695 117.398 115.700 0.005 0.000 2.482 157 S HA 0.335 4.810 4.470 0.007 0.000 0.303 157 S C 0.136 174.762 174.600 0.043 0.000 1.091 157 S CA -0.739 57.477 58.200 0.026 0.000 1.057 157 S CB 1.014 64.226 63.200 0.019 0.000 1.031 157 S HN 0.504 nan 8.310 nan 0.000 0.485 158 D N 2.632 123.063 120.400 0.052 0.000 2.363 158 D HA 0.088 4.732 4.640 0.007 0.000 0.220 158 D C 0.254 176.597 176.300 0.072 0.000 0.994 158 D CA 0.729 54.765 54.000 0.059 0.000 0.890 158 D CB 0.051 40.883 40.800 0.053 0.000 0.906 158 D HN 0.501 nan 8.370 nan 0.000 0.530 159 M N 0.311 119.950 119.600 0.065 0.000 2.066 159 M HA 0.194 4.678 4.480 0.007 0.000 0.340 159 M C -0.221 176.109 176.300 0.051 0.000 1.053 159 M CA -0.512 54.832 55.300 0.074 0.000 0.983 159 M CB 0.888 33.522 32.600 0.058 0.000 1.520 159 M HN -0.120 nan 8.290 nan 0.000 0.428 160 F N 4.488 124.384 119.950 -0.089 0.000 2.220 160 F HA 0.152 4.683 4.527 0.007 0.000 0.290 160 F C -0.377 175.242 175.800 -0.302 0.000 1.080 160 F CA 0.860 58.712 58.000 -0.246 0.000 1.318 160 F CB 0.436 39.203 39.000 -0.388 0.000 1.063 160 F HN 0.472 nan 8.300 nan 0.000 0.498 161 Y N 3.066 123.501 120.300 0.225 0.000 2.595 161 Y HA 0.303 4.857 4.550 0.007 0.000 0.336 161 Y C -1.862 174.073 175.900 0.058 0.000 0.996 161 Y CA -2.768 55.413 58.100 0.134 0.000 1.260 161 Y CB -0.295 38.267 38.460 0.172 0.000 1.108 161 Y HN -0.022 nan 8.280 nan 0.000 0.509 162 P HA 0.144 nan 4.420 nan 0.000 0.274 162 P C -0.593 176.764 177.300 0.094 0.000 1.256 162 P CA -0.227 62.925 63.100 0.088 0.000 0.795 162 P CB 1.303 33.028 31.700 0.041 0.000 1.038 163 N N -0.100 118.639 118.700 0.065 0.000 2.815 163 N HA 0.221 4.965 4.740 0.007 0.000 0.315 163 N C 0.444 175.976 175.510 0.037 0.000 1.320 163 N CA -0.566 52.514 53.050 0.051 0.000 0.846 163 N CB 1.263 39.776 38.487 0.044 0.000 1.344 163 N HN 0.212 nan 8.380 nan 0.000 0.593 164 K N 0.682 121.099 120.400 0.028 0.000 2.372 164 K HA 0.318 4.642 4.320 0.007 0.000 0.200 164 K C 0.925 177.535 176.600 0.015 0.000 1.022 164 K CA 0.094 56.394 56.287 0.021 0.000 1.125 164 K CB 0.599 33.109 32.500 0.017 0.000 0.855 164 K HN 0.464 nan 8.250 nan 0.000 0.524 165 I N 0.412 120.992 120.570 0.017 0.000 2.681 165 I HA 0.018 4.193 4.170 0.007 0.000 0.247 165 I C 0.663 176.786 176.117 0.011 0.000 1.091 165 I CA 0.260 61.567 61.300 0.012 0.000 1.442 165 I CB 0.210 38.217 38.000 0.012 0.000 1.219 165 I HN -0.088 nan 8.210 nan 0.000 0.451 166 I N 3.977 124.555 120.570 0.014 0.000 2.315 166 I HA 0.258 4.432 4.170 0.007 0.000 0.291 166 I C -2.143 173.981 176.117 0.013 0.000 1.006 166 I CA -2.226 59.081 61.300 0.011 0.000 1.265 166 I CB -0.134 37.874 38.000 0.014 0.000 1.387 166 I HN -0.008 nan 8.210 nan 0.000 0.475 167 P HA 0.058 nan 4.420 nan 0.000 0.268 167 P C 0.099 177.405 177.300 0.010 0.000 1.204 167 P CA -0.082 63.022 63.100 0.006 0.000 0.768 167 P CB 0.841 32.537 31.700 -0.006 0.000 0.842 168 S N 2.556 118.269 115.700 0.021 0.000 2.576 168 S HA 0.043 4.518 4.470 0.007 0.000 0.272 168 S C 1.058 175.668 174.600 0.018 0.000 1.352 168 S CA -0.186 58.032 58.200 0.030 0.000 1.021 168 S CB 0.186 63.410 63.200 0.041 0.000 0.887 168 S HN 0.381 nan 8.310 nan 0.000 0.542 169 R N 2.405 122.918 120.500 0.023 0.000 2.359 169 R HA 0.282 4.626 4.340 0.007 0.000 0.231 169 R C 1.607 177.896 176.300 -0.018 0.000 0.913 169 R CA -0.028 56.030 56.100 -0.069 0.000 1.075 169 R CB -0.177 30.046 30.300 -0.128 0.000 1.087 169 R HN 0.633 nan 8.270 nan 0.000 0.515 170 L N 0.651 121.951 121.223 0.128 0.000 2.012 170 L HA -0.220 4.124 4.340 0.007 0.000 0.210 170 L C 2.465 179.513 176.870 0.297 0.000 1.073 170 L CA 1.395 56.366 54.840 0.219 0.000 0.748 170 L CB -0.393 41.745 42.059 0.131 0.000 0.891 170 L HN 0.255 nan 8.230 nan 0.000 0.431 171 E N 0.367 120.711 120.200 0.240 0.000 2.049 171 E HA -0.256 4.099 4.350 0.007 0.000 0.198 171 E C 1.784 178.396 176.600 0.020 0.000 1.007 171 E CA 1.798 58.255 56.400 0.095 0.000 0.809 171 E CB -0.118 29.561 29.700 -0.035 0.000 0.749 171 E HN 0.465 nan 8.360 nan 0.000 0.450 172 D N -0.436 119.918 120.400 -0.077 0.000 2.106 172 D HA -0.189 4.456 4.640 0.007 0.000 0.191 172 D C 1.979 178.208 176.300 -0.119 0.000 0.997 172 D CA 1.280 55.173 54.000 -0.179 0.000 0.834 172 D CB -0.676 39.902 40.800 -0.370 0.000 0.956 172 D HN 0.375 nan 8.370 nan 0.000 0.448 173 Y N 0.507 120.841 120.300 0.057 0.000 2.314 173 Y HA -0.138 4.416 4.550 0.007 0.000 0.293 173 Y C 2.825 178.759 175.900 0.058 0.000 1.129 173 Y CA 0.806 58.934 58.100 0.048 0.000 1.201 173 Y CB -0.150 38.333 38.460 0.037 0.000 0.999 173 Y HN -0.100 nan 8.280 nan 0.000 0.541 174 S N 0.623 116.468 115.700 0.243 0.000 2.359 174 S HA -0.254 4.220 4.470 0.007 0.000 0.223 174 S C 1.955 176.621 174.600 0.111 0.000 1.039 174 S CA 1.761 60.078 58.200 0.195 0.000 1.042 174 S CB -0.243 63.136 63.200 0.298 0.000 0.915 174 S HN 0.394 nan 8.310 nan 0.000 0.439 175 K N 0.685 121.124 120.400 0.066 0.000 2.211 175 K HA -0.010 4.314 4.320 0.007 0.000 0.204 175 K C 1.894 178.522 176.600 0.046 0.000 1.047 175 K CA 1.086 57.391 56.287 0.030 0.000 0.935 175 K CB -0.263 32.234 32.500 -0.005 0.000 0.728 175 K HN 0.443 nan 8.250 nan 0.000 0.452 176 A N 1.212 124.080 122.820 0.079 0.000 2.278 176 A HA 0.000 4.325 4.320 0.007 0.000 0.212 176 A C 0.022 177.660 177.584 0.091 0.000 1.213 176 A CA 0.044 52.137 52.037 0.094 0.000 0.840 176 A CB -0.102 18.990 19.000 0.153 0.000 0.866 176 A HN 0.379 nan 8.150 nan 0.000 0.489 177 N N -2.275 116.475 118.700 0.083 0.000 2.901 177 N HA -0.155 4.590 4.740 0.007 0.000 0.248 177 N C 0.275 175.823 175.510 0.063 0.000 1.044 177 N CA 0.898 53.988 53.050 0.066 0.000 0.847 177 N CB -1.959 36.560 38.487 0.054 0.000 1.127 177 N HN 0.793 nan 8.380 nan 0.000 0.562 178 A N 0.284 123.152 122.820 0.080 0.000 2.520 178 A HA 0.572 4.897 4.320 0.007 0.000 0.245 178 A C 1.532 179.132 177.584 0.027 0.000 1.072 178 A CA 0.738 52.801 52.037 0.045 0.000 0.761 178 A CB 0.390 19.418 19.000 0.046 0.000 1.004 178 A HN 0.432 nan 8.150 nan 0.000 0.499 179 A N 2.549 125.369 122.820 -0.000 0.000 1.930 179 A HA 0.420 4.745 4.320 0.007 0.000 0.215 179 A C 0.852 178.398 177.584 -0.063 0.000 1.176 179 A CA 1.592 53.610 52.037 -0.031 0.000 0.632 179 A CB -0.061 18.924 19.000 -0.024 0.000 0.819 179 A HN 1.203 nan 8.150 nan 0.000 0.445 180 V N -2.075 117.804 119.914 -0.059 0.000 3.204 180 V HA 0.520 4.644 4.120 0.007 0.000 0.298 180 V C -1.592 174.453 176.094 -0.082 0.000 1.328 180 V CA -0.374 61.878 62.300 -0.080 0.000 1.035 180 V CB 2.165 33.952 31.823 -0.061 0.000 1.095 180 V HN 0.328 nan 8.190 nan 0.000 0.442 181 V N 3.398 123.253 119.914 -0.098 0.000 2.686 181 V HA 0.946 5.070 4.120 0.007 0.000 0.306 181 V C -0.824 175.230 176.094 -0.066 0.000 1.065 181 V CA 0.120 62.363 62.300 -0.094 0.000 0.894 181 V CB 1.810 33.550 31.823 -0.137 0.000 1.004 181 V HN 1.181 nan 8.190 nan 0.000 0.424 182 E N 5.675 125.854 120.200 -0.036 0.000 2.151 182 E HA 0.550 4.904 4.350 0.007 0.000 0.197 182 E C -0.456 176.159 176.600 0.025 0.000 1.085 182 E CA -0.607 55.798 56.400 0.007 0.000 0.873 182 E CB 1.086 30.799 29.700 0.021 0.000 2.021 182 E HN 0.411 nan 8.360 nan 0.000 0.468 183 M N -0.661 118.971 119.600 0.054 0.000 2.327 183 M HA 0.379 4.863 4.480 0.007 0.000 0.365 183 M C -0.202 176.134 176.300 0.060 0.000 0.992 183 M CA 0.237 55.573 55.300 0.060 0.000 0.985 183 M CB 0.757 33.405 32.600 0.081 0.000 1.673 183 M HN 0.454 nan 8.290 nan 0.000 0.586 184 E N -0.187 120.052 120.200 0.066 0.000 2.576 184 E HA 0.143 4.498 4.350 0.007 0.000 0.214 184 E C 1.294 177.937 176.600 0.071 0.000 0.859 184 E CA -0.025 56.422 56.400 0.079 0.000 1.399 184 E CB 0.420 30.182 29.700 0.103 0.000 1.374 184 E HN 0.130 nan 8.360 nan 0.000 0.718 185 L N 1.306 122.546 121.223 0.028 0.000 2.017 185 L HA -0.033 4.311 4.340 0.007 0.000 0.208 185 L C 2.110 178.955 176.870 -0.042 0.000 1.073 185 L CA 2.133 56.961 54.840 -0.020 0.000 0.745 185 L CB -0.624 41.418 42.059 -0.028 0.000 0.894 185 L HN 0.171 nan 8.230 nan 0.000 0.432 186 A N -1.591 121.214 122.820 -0.025 0.000 1.892 186 A HA -0.261 4.063 4.320 0.007 0.000 0.218 186 A C 2.279 179.856 177.584 -0.012 0.000 1.188 186 A CA 2.559 54.579 52.037 -0.027 0.000 0.631 186 A CB -1.290 17.699 19.000 -0.018 0.000 0.822 186 A HN 0.521 nan 8.150 nan 0.000 0.447 187 T N -0.006 114.565 114.554 0.028 0.000 2.746 187 T HA -0.135 4.220 4.350 0.007 0.000 0.267 187 T C 1.838 176.574 174.700 0.058 0.000 1.039 187 T CA 1.448 63.591 62.100 0.071 0.000 1.142 187 T CB -0.413 68.533 68.868 0.130 0.000 0.866 187 T HN 0.339 nan 8.240 nan 0.000 0.444 188 L N 0.888 122.084 121.223 -0.044 0.000 1.989 188 L HA -0.045 4.300 4.340 0.007 0.000 0.211 188 L C 2.346 179.052 176.870 -0.273 0.000 1.071 188 L CA 1.837 56.400 54.840 -0.461 0.000 0.749 188 L CB -0.654 40.968 42.059 -0.727 0.000 0.890 188 L HN 0.249 nan 8.230 nan 0.000 0.431 189 M N -1.911 117.591 119.600 -0.164 0.000 2.067 189 M HA -0.222 4.263 4.480 0.007 0.000 0.260 189 M C 2.107 178.384 176.300 -0.039 0.000 1.069 189 M CA 1.897 57.133 55.300 -0.108 0.000 1.117 189 M CB -0.447 32.099 32.600 -0.090 0.000 1.334 189 M HN 0.173 nan 8.290 nan 0.000 0.407 190 V N 0.590 120.500 119.914 -0.005 0.000 2.295 190 V HA -0.263 3.861 4.120 0.007 0.000 0.246 190 V C 2.191 178.288 176.094 0.005 0.000 1.049 190 V CA 1.781 64.109 62.300 0.047 0.000 1.024 190 V CB -0.550 31.290 31.823 0.028 0.000 0.648 190 V HN 0.436 nan 8.190 nan 0.000 0.447 191 I N 0.637 121.199 120.570 -0.014 0.000 2.208 191 I HA -0.194 3.981 4.170 0.007 0.000 0.245 191 I C 2.586 178.686 176.117 -0.028 0.000 1.097 191 I CA 1.709 63.002 61.300 -0.011 0.000 1.363 191 I CB -0.950 37.078 38.000 0.046 0.000 1.051 191 I HN 0.421 nan 8.210 nan 0.000 0.413 192 G N 0.198 108.961 108.800 -0.062 0.000 2.446 192 G HA2 -0.243 3.722 3.960 0.007 0.000 0.217 192 G HA3 -0.243 3.722 3.960 0.007 0.000 0.217 192 G C 1.654 176.548 174.900 -0.011 0.000 1.168 192 G CA 1.466 46.529 45.100 -0.060 0.000 0.771 192 G HN 0.277 nan 8.290 nan 0.000 0.551 193 T N 1.483 116.053 114.554 0.026 0.000 2.708 193 T HA -0.045 4.310 4.350 0.007 0.000 0.266 193 T C 2.418 177.155 174.700 0.062 0.000 1.037 193 T CA 1.030 63.183 62.100 0.088 0.000 1.146 193 T CB -0.244 68.755 68.868 0.218 0.000 0.865 193 T HN 0.163 nan 8.240 nan 0.000 0.435 194 L N 0.225 121.452 121.223 0.007 0.000 2.191 194 L HA 0.000 4.345 4.340 0.007 0.000 0.212 194 L C 2.296 179.150 176.870 -0.026 0.000 1.103 194 L CA 1.050 55.861 54.840 -0.049 0.000 0.769 194 L CB -0.366 41.628 42.059 -0.109 0.000 0.908 194 L HN 0.088 nan 8.230 nan 0.000 0.438 195 R N 0.202 120.695 120.500 -0.013 0.000 2.509 195 R HA 0.145 4.490 4.340 0.007 0.000 0.300 195 R C -0.067 176.234 176.300 0.002 0.000 0.985 195 R CA -0.149 55.946 56.100 -0.008 0.000 1.092 195 R CB 0.350 30.645 30.300 -0.009 0.000 1.237 195 R HN 0.187 nan 8.270 nan 0.000 0.546 196 K N 0.522 120.929 120.400 0.011 0.000 3.125 196 K HA -0.117 4.207 4.320 0.007 0.000 0.268 196 K C -0.794 175.815 176.600 0.016 0.000 1.078 196 K CA 0.403 56.703 56.287 0.021 0.000 0.775 196 K CB -1.409 31.106 32.500 0.025 0.000 1.253 196 K HN -0.042 nan 8.250 nan 0.000 0.486 197 V N 1.114 121.029 119.914 0.000 0.000 2.495 197 V HA 0.207 4.332 4.120 0.007 0.000 0.298 197 V C 0.278 176.358 176.094 -0.022 0.000 1.031 197 V CA -0.826 61.465 62.300 -0.015 0.000 0.871 197 V CB 1.827 33.627 31.823 -0.038 0.000 0.988 197 V HN 0.135 nan 8.190 nan 0.000 0.432 198 K N 3.055 123.449 120.400 -0.011 0.000 2.339 198 K HA 0.520 4.844 4.320 0.007 0.000 0.286 198 K C 0.207 176.773 176.600 -0.057 0.000 1.050 198 K CA -0.168 56.111 56.287 -0.014 0.000 0.956 198 K CB 0.925 33.440 32.500 0.025 0.000 0.990 198 K HN 0.899 nan 8.250 nan 0.000 0.475 199 T N -1.097 113.408 114.554 -0.083 0.000 2.916 199 T HA 0.818 5.172 4.350 0.007 0.000 0.292 199 T C 0.034 174.664 174.700 -0.116 0.000 1.064 199 T CA -0.920 61.105 62.100 -0.125 0.000 1.011 199 T CB 2.135 70.898 68.868 -0.175 0.000 1.152 199 T HN 0.636 nan 8.240 nan 0.000 0.510 200 G N -1.260 107.469 108.800 -0.118 0.000 2.623 200 G HA2 0.710 4.675 3.960 0.007 0.000 0.290 200 G HA3 0.710 4.675 3.960 0.007 0.000 0.290 200 G C -0.909 173.941 174.900 -0.082 0.000 1.437 200 G CA -0.449 44.597 45.100 -0.089 0.000 0.798 200 G HN 1.158 nan 8.290 nan 0.000 0.488 201 G N -0.992 107.777 108.800 -0.051 0.000 2.706 201 G HA2 0.666 4.630 3.960 0.007 0.000 0.297 201 G HA3 0.666 4.630 3.960 0.007 0.000 0.297 201 G C -1.672 173.214 174.900 -0.023 0.000 1.403 201 G CA -0.560 44.517 45.100 -0.038 0.000 0.954 201 G HN 1.007 nan 8.290 nan 0.000 0.500 202 I N 1.138 121.695 120.570 -0.021 0.000 2.569 202 I HA 0.679 4.854 4.170 0.007 0.000 0.290 202 I C -1.459 174.653 176.117 -0.008 0.000 1.088 202 I CA -1.175 60.114 61.300 -0.019 0.000 1.047 202 I CB 1.789 39.766 38.000 -0.038 0.000 1.237 202 I HN 0.357 nan 8.210 nan 0.000 0.421 203 L N 7.825 129.047 121.223 -0.000 0.000 2.401 203 L HA 0.590 4.934 4.340 0.007 0.000 0.266 203 L C -0.836 176.036 176.870 0.002 0.000 0.991 203 L CA -0.708 54.134 54.840 0.002 0.000 0.818 203 L CB 2.427 44.487 42.059 0.003 0.000 1.321 203 L HN 0.543 nan 8.230 nan 0.000 0.413 204 I N 2.169 122.736 120.570 -0.006 0.000 2.377 204 I HA 0.373 4.547 4.170 0.007 0.000 0.293 204 I C -0.415 175.694 176.117 -0.014 0.000 0.987 204 I CA -0.782 60.512 61.300 -0.010 0.000 1.185 204 I CB 1.808 39.795 38.000 -0.023 0.000 1.341 204 I HN 0.268 nan 8.210 nan 0.000 0.455 205 V N 7.658 127.562 119.914 -0.016 0.000 2.446 205 V HA 0.045 4.169 4.120 0.007 0.000 0.276 205 V C 0.606 176.685 176.094 -0.024 0.000 1.030 205 V CA 0.093 62.375 62.300 -0.029 0.000 1.033 205 V CB 0.639 32.436 31.823 -0.043 0.000 0.993 205 V HN 0.883 nan 8.190 nan 0.000 0.477 206 D N 2.789 123.177 120.400 -0.021 0.000 2.398 206 D HA 0.298 4.942 4.640 0.007 0.000 0.210 206 D C 0.521 176.815 176.300 -0.009 0.000 1.094 206 D CA 0.595 54.588 54.000 -0.010 0.000 0.839 206 D CB 1.014 41.814 40.800 -0.000 0.000 0.963 206 D HN 0.622 nan 8.370 nan 0.000 0.506 207 G N -1.312 107.472 108.800 -0.026 0.000 2.576 207 G HA2 0.439 4.404 3.960 0.007 0.000 0.290 207 G HA3 0.439 4.404 3.960 0.007 0.000 0.290 207 G C -1.734 173.123 174.900 -0.071 0.000 1.442 207 G CA -0.684 44.396 45.100 -0.034 0.000 0.792 207 G HN 0.115 nan 8.290 nan 0.000 0.491 208 C N 1.359 120.614 119.300 -0.074 0.000 2.653 208 C HA 0.422 4.886 4.460 0.007 0.000 0.291 208 C C -1.535 173.375 174.990 -0.132 0.000 1.064 208 C CA -0.975 57.982 59.018 -0.101 0.000 1.469 208 C CB 1.215 28.934 27.740 -0.034 0.000 1.861 208 C HN 0.578 nan 8.230 nan 0.000 0.434 209 P HA 0.032 nan 4.420 nan 0.000 0.239 209 P C 0.901 178.095 177.300 -0.177 0.000 1.184 209 P CA 0.984 63.918 63.100 -0.276 0.000 0.760 209 P CB -0.071 31.382 31.700 -0.413 0.000 0.884 210 F N -0.505 119.414 119.950 -0.052 0.000 2.446 210 F HA 0.101 4.632 4.527 0.007 0.000 0.292 210 F C 0.913 176.697 175.800 -0.026 0.000 1.096 210 F CA -0.334 57.643 58.000 -0.037 0.000 1.438 210 F CB -0.056 38.924 39.000 -0.033 0.000 1.107 210 F HN -0.271 nan 8.300 nan 0.000 0.546 222 V N 4.238 124.131 119.914 -0.035 0.000 2.425 222 V HA 0.041 4.166 4.120 0.007 0.000 0.276 222 V C -1.309 174.743 176.094 -0.069 0.000 1.017 222 V CA -0.640 61.634 62.300 -0.043 0.000 1.062 222 V CB 0.771 32.544 31.823 -0.083 0.000 0.997 222 V HN 0.640 nan 8.190 nan 0.000 0.476 223 P HA -0.200 nan 4.420 nan 0.000 0.215 223 P C 1.630 178.945 177.300 0.024 0.000 1.157 223 P CA 1.626 64.738 63.100 0.019 0.000 0.874 223 P CB -0.062 31.671 31.700 0.055 0.000 0.790 224 H N -0.999 118.075 119.070 0.008 0.000 2.423 224 H HA -0.020 4.541 4.556 0.008 0.000 0.297 224 H C 1.576 176.909 175.328 0.008 0.000 1.075 224 H CA 1.045 57.098 56.048 0.008 0.000 1.342 224 H CB -0.746 29.022 29.762 0.010 0.000 1.395 224 H HN 0.114 nan 8.280 nan 0.000 0.530 225 Q N 0.680 120.142 119.800 -0.564 0.000 2.079 225 Q HA -0.052 4.292 4.340 0.007 0.000 0.200 225 Q C 2.666 178.579 176.000 -0.144 0.000 0.974 225 Q CA 0.850 56.441 55.803 -0.352 0.000 0.840 225 Q CB -0.359 28.165 28.738 -0.357 0.000 0.898 225 Q HN 0.409 nan 8.270 nan 0.000 0.430 226 L N 1.444 122.600 121.223 -0.111 0.000 2.046 226 L HA -0.163 4.182 4.340 0.007 0.000 0.208 226 L C 2.220 179.066 176.870 -0.040 0.000 1.077 226 L CA 1.984 56.788 54.840 -0.060 0.000 0.747 226 L CB -0.612 41.419 42.059 -0.046 0.000 0.896 226 L HN 0.229 nan 8.230 nan 0.000 0.432 227 E N -0.674 119.512 120.200 -0.023 0.000 2.058 227 E HA -0.273 4.081 4.350 0.007 0.000 0.194 227 E C 1.887 178.487 176.600 -0.000 0.000 0.997 227 E CA 1.415 57.815 56.400 -0.000 0.000 0.801 227 E CB -0.053 29.667 29.700 0.032 0.000 0.746 227 E HN 0.573 nan 8.360 nan 0.000 0.450 228 N N 0.553 119.253 118.700 -0.001 0.000 2.069 228 N HA -0.199 4.546 4.740 0.007 0.000 0.191 228 N C 1.800 177.301 175.510 -0.015 0.000 1.031 228 N CA 1.336 54.388 53.050 0.002 0.000 0.852 228 N CB -0.414 38.074 38.487 0.002 0.000 1.018 228 N HN 0.293 nan 8.380 nan 0.000 0.423 229 M N 0.283 119.866 119.600 -0.030 0.000 2.117 229 M HA -0.088 4.396 4.480 0.007 0.000 0.262 229 M C 1.796 178.072 176.300 -0.039 0.000 1.065 229 M CA 1.275 56.555 55.300 -0.033 0.000 1.114 229 M CB -0.102 32.477 32.600 -0.035 0.000 1.361 229 M HN 0.069 nan 8.290 nan 0.000 0.408 230 I N -0.018 120.527 120.570 -0.042 0.000 2.252 230 I HA -0.323 3.851 4.170 0.007 0.000 0.245 230 I C 2.374 178.446 176.117 -0.074 0.000 1.102 230 I CA 1.167 62.432 61.300 -0.059 0.000 1.385 230 I CB -0.355 37.611 38.000 -0.058 0.000 1.064 230 I HN 0.309 nan 8.210 nan 0.000 0.414 231 K N 0.958 121.332 120.400 -0.043 0.000 2.009 231 K HA -0.195 4.129 4.320 0.007 0.000 0.210 231 K C 2.069 178.663 176.600 -0.011 0.000 1.049 231 K CA 1.717 57.993 56.287 -0.018 0.000 0.929 231 K CB -0.234 32.286 32.500 0.034 0.000 0.714 231 K HN 0.245 nan 8.250 nan 0.000 0.440 232 I N 0.816 121.377 120.570 -0.014 0.000 2.151 232 I HA -0.333 3.841 4.170 0.007 0.000 0.243 232 I C 2.499 178.588 176.117 -0.047 0.000 1.080 232 I CA 1.397 62.684 61.300 -0.022 0.000 1.339 232 I CB -0.478 37.501 38.000 -0.034 0.000 1.039 232 I HN 0.207 nan 8.210 nan 0.000 0.409 233 A N 0.932 123.712 122.820 -0.066 0.000 1.877 233 A HA -0.144 4.180 4.320 0.007 0.000 0.216 233 A C 2.318 179.822 177.584 -0.133 0.000 1.186 233 A CA 1.468 53.450 52.037 -0.093 0.000 0.620 233 A CB -0.851 18.101 19.000 -0.081 0.000 0.822 233 A HN 0.392 nan 8.150 nan 0.000 0.443 234 L N -0.781 120.357 121.223 -0.142 0.000 2.093 234 L HA -0.081 4.263 4.340 0.007 0.000 0.208 234 L C 2.829 179.685 176.870 -0.024 0.000 1.085 234 L CA 0.896 55.621 54.840 -0.192 0.000 0.755 234 L CB -0.752 41.006 42.059 -0.503 0.000 0.904 234 L HN 0.500 nan 8.230 nan 0.000 0.435 235 G N -0.244 108.597 108.800 0.069 0.000 2.446 235 G HA2 -0.282 3.683 3.960 0.007 0.000 0.217 235 G HA3 -0.282 3.683 3.960 0.007 0.000 0.217 235 G C 1.766 176.696 174.900 0.049 0.000 1.168 235 G CA 0.851 46.050 45.100 0.164 0.000 0.771 235 G HN 0.461 nan 8.290 nan 0.000 0.551 236 A N -0.159 122.640 122.820 -0.034 0.000 1.902 236 A HA -0.065 4.259 4.320 0.007 0.000 0.217 236 A C 2.592 180.098 177.584 -0.130 0.000 1.181 236 A CA 1.797 53.793 52.037 -0.068 0.000 0.623 236 A CB -0.992 17.957 19.000 -0.084 0.000 0.818 236 A HN 0.427 nan 8.150 nan 0.000 0.443 237 C N -1.094 118.040 119.300 -0.277 0.000 2.429 237 C HA 0.042 4.507 4.460 0.007 0.000 0.277 237 C C 3.330 178.078 174.990 -0.403 0.000 1.262 237 C CA 0.810 59.496 59.018 -0.553 0.000 1.733 237 C CB -1.336 25.637 27.740 -1.279 0.000 2.010 237 C HN 0.706 nan 8.230 nan 0.000 0.483 238 A N 0.378 123.109 122.820 -0.149 0.000 1.858 238 A HA -0.203 4.121 4.320 0.007 0.000 0.216 238 A C 2.216 179.856 177.584 0.093 0.000 1.190 238 A CA 1.631 53.761 52.037 0.154 0.000 0.617 238 A CB -0.552 18.644 19.000 0.327 0.000 0.827 238 A HN 0.622 nan 8.150 nan 0.000 0.443 239 K N -0.708 119.723 120.400 0.053 0.000 2.113 239 K HA -0.115 4.210 4.320 0.007 0.000 0.208 239 K C 1.853 178.481 176.600 0.046 0.000 1.047 239 K CA 1.456 57.769 56.287 0.043 0.000 0.928 239 K CB -0.363 32.151 32.500 0.025 0.000 0.716 239 K HN 0.512 nan 8.250 nan 0.000 0.446 240 L N -0.260 120.984 121.223 0.035 0.000 2.209 240 L HA -0.046 4.299 4.340 0.007 0.000 0.207 240 L C 2.397 179.385 176.870 0.197 0.000 1.094 240 L CA 0.583 55.475 54.840 0.086 0.000 0.790 240 L CB -0.273 41.814 42.059 0.047 0.000 0.932 240 L HN 0.093 nan 8.230 nan 0.000 0.447 241 A N -0.693 122.220 122.820 0.155 0.000 1.969 241 A HA -0.181 4.143 4.320 0.007 0.000 0.218 241 A C 2.322 180.058 177.584 0.253 0.000 1.169 241 A CA 2.038 54.220 52.037 0.242 0.000 0.635 241 A CB -0.796 18.347 19.000 0.239 0.000 0.810 241 A HN 0.317 nan 8.150 nan 0.000 0.445 242 T N 0.824 115.475 114.554 0.162 0.000 2.653 242 T HA -0.196 4.158 4.350 0.007 0.000 0.268 242 T C 1.603 176.341 174.700 0.063 0.000 1.035 242 T CA 1.933 64.096 62.100 0.104 0.000 1.154 242 T CB -0.352 68.556 68.868 0.066 0.000 0.862 242 T HN 0.806 nan 8.240 nan 0.000 0.441 243 K N 0.339 120.743 120.400 0.007 0.000 2.630 243 K HA 0.006 4.331 4.320 0.007 0.000 0.204 243 K C -0.255 176.112 176.600 -0.388 0.000 1.024 243 K CA 0.554 56.733 56.287 -0.181 0.000 1.157 243 K CB -0.213 32.132 32.500 -0.259 0.000 0.899 243 K HN 0.439 nan 8.250 nan 0.000 0.501 244 Y N 0.705 121.025 120.300 0.034 0.000 2.698 244 Y HA 0.340 4.894 4.550 0.007 0.000 0.261 244 Y C 0.521 176.443 175.900 0.038 0.000 1.104 244 Y CA -0.134 57.987 58.100 0.034 0.000 1.145 244 Y CB 0.480 38.962 38.460 0.038 0.000 1.191 244 Y HN 0.349 nan 8.280 nan 0.000 0.564 245 A N 0.000 122.886 122.820 0.110 0.000 2.254 245 A HA 0.000 4.324 4.320 0.007 0.000 0.244 245 A CA 0.000 52.088 52.037 0.085 0.000 0.836 245 A CB 0.000 19.039 19.000 0.065 0.000 0.831 245 A HN 0.000 nan 8.150 nan 0.000 0.486