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 1hqk_1_D DATA FIRST_RESID 1 DATA SEQUENCE MQIYEGKLTA EGLRFGIVAS RFNHALVDRL VEGAIDCIVR HGGREEDITL DATA SEQUENCE VRVPGSWEIP VAAGELARKE DIDAVIAIGV LIRGATPHFD YIASEVSKGL DATA SEQUENCE ANLSLELRKP ITFGVITADT LEQAIERAGT KHGNKGWEAA LSAIEMANLF DATA SEQUENCE KSLR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.296 176.300 -0.006 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 Q N 4.094 123.898 119.800 0.006 0.000 2.267 2 Q HA 0.612 4.952 4.340 -0.000 0.000 0.255 2 Q C -1.158 174.839 176.000 -0.006 0.000 0.923 2 Q CA -0.046 55.742 55.803 -0.026 0.000 0.925 2 Q CB 1.554 30.305 28.738 0.022 0.000 1.195 2 Q HN 0.561 nan 8.270 nan 0.000 0.417 3 I N 3.250 123.770 120.570 -0.084 0.000 2.418 3 I HA 0.296 4.466 4.170 -0.000 0.000 0.287 3 I C -1.215 174.858 176.117 -0.075 0.000 1.008 3 I CA -0.801 60.489 61.300 -0.015 0.000 1.104 3 I CB 0.897 38.890 38.000 -0.013 0.000 1.264 3 I HN 0.528 nan 8.210 nan 0.000 0.438 4 Y N 4.885 125.186 120.300 0.001 0.000 2.377 4 Y HA 0.543 5.093 4.550 -0.000 0.000 0.339 4 Y C 0.138 176.049 175.900 0.018 0.000 1.011 4 Y CA -0.702 57.400 58.100 0.003 0.000 1.093 4 Y CB 1.686 40.140 38.460 -0.011 0.000 1.201 4 Y HN 0.542 nan 8.280 nan 0.000 0.455 5 E N 0.556 120.859 120.200 0.171 0.000 2.423 5 E HA 0.726 5.076 4.350 -0.000 0.000 0.280 5 E C -1.287 175.380 176.600 0.112 0.000 1.030 5 E CA -1.415 55.058 56.400 0.122 0.000 0.812 5 E CB 1.814 31.562 29.700 0.081 0.000 1.313 5 E HN 0.729 nan 8.360 nan 0.000 0.456 6 G N 1.348 110.207 108.800 0.099 0.000 2.379 6 G HA2 0.440 4.400 3.960 -0.000 0.000 0.327 6 G HA3 0.440 4.400 3.960 -0.000 0.000 0.327 6 G C -0.424 174.514 174.900 0.063 0.000 1.145 6 G CA -0.841 44.311 45.100 0.087 0.000 0.905 6 G HN 0.608 nan 8.290 nan 0.000 0.466 7 K N 0.731 121.166 120.400 0.058 0.000 2.140 7 K HA 0.408 4.728 4.320 -0.000 0.000 0.237 7 K C 0.053 176.681 176.600 0.045 0.000 1.045 7 K CA -0.717 55.602 56.287 0.052 0.000 0.896 7 K CB 0.996 33.527 32.500 0.052 0.000 1.122 7 K HN 0.309 nan 8.250 nan 0.000 0.503 8 L N 0.575 121.832 121.223 0.056 0.000 2.857 8 L HA 0.104 4.444 4.340 -0.000 0.000 0.249 8 L C 0.071 177.003 176.870 0.104 0.000 1.172 8 L CA -0.457 54.402 54.840 0.032 0.000 0.980 8 L CB 0.660 42.746 42.059 0.045 0.000 1.299 8 L HN 0.794 nan 8.230 nan 0.000 0.535 9 T N -2.114 112.505 114.554 0.108 0.000 2.856 9 T HA 0.502 4.852 4.350 -0.000 0.000 0.292 9 T C 0.710 175.473 174.700 0.106 0.000 0.980 9 T CA -0.248 61.925 62.100 0.122 0.000 1.091 9 T CB 2.435 71.355 68.868 0.087 0.000 0.936 9 T HN 0.134 nan 8.240 nan 0.000 0.503 10 A N 1.737 124.634 122.820 0.129 0.000 2.535 10 A HA 0.354 4.674 4.320 -0.000 0.000 0.273 10 A C 0.613 178.269 177.584 0.121 0.000 1.267 10 A CA -0.514 51.615 52.037 0.154 0.000 0.940 10 A CB -0.477 18.642 19.000 0.200 0.000 1.101 10 A HN 0.934 nan 8.150 nan 0.000 0.521 11 E N 0.016 120.265 120.200 0.082 0.000 2.558 11 E HA 0.286 4.636 4.350 -0.000 0.000 0.255 11 E C 1.344 177.963 176.600 0.032 0.000 0.968 11 E CA 1.133 57.565 56.400 0.054 0.000 0.939 11 E CB -0.061 29.664 29.700 0.041 0.000 0.921 11 E HN 0.816 nan 8.360 nan 0.000 0.477 12 G N 3.702 112.514 108.800 0.019 0.000 2.184 12 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.264 12 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.264 12 G C 0.174 175.041 174.900 -0.056 0.000 0.975 12 G CA 0.352 45.445 45.100 -0.011 0.000 0.642 12 G HN 0.471 nan 8.290 nan 0.000 0.536 13 L N 0.022 121.203 121.223 -0.069 0.000 2.375 13 L HA 0.645 4.985 4.340 -0.000 0.000 0.271 13 L C 0.892 177.524 176.870 -0.397 0.000 1.107 13 L CA -0.671 54.009 54.840 -0.267 0.000 0.806 13 L CB 1.027 42.910 42.059 -0.293 0.000 1.146 13 L HN 0.115 nan 8.230 nan 0.000 0.447 14 R N 2.373 122.512 120.500 -0.602 0.000 2.439 14 R HA 0.575 4.915 4.340 -0.000 0.000 0.310 14 R C -1.501 174.422 176.300 -0.628 0.000 0.955 14 R CA -0.381 55.464 56.100 -0.425 0.000 0.853 14 R CB 1.534 31.704 30.300 -0.215 0.000 1.171 14 R HN 0.284 nan 8.270 nan 0.000 0.449 15 F N 0.168 120.097 119.950 -0.035 0.000 2.546 15 F HA 0.578 5.105 4.527 -0.000 0.000 0.320 15 F C 0.955 176.733 175.800 -0.036 0.000 1.076 15 F CA -0.924 57.050 58.000 -0.044 0.000 0.928 15 F CB 2.236 41.203 39.000 -0.056 0.000 1.189 15 F HN 0.517 nan 8.300 nan 0.000 0.465 16 G N 2.520 111.405 108.800 0.142 0.000 2.356 16 G HA2 0.697 4.657 3.960 -0.000 0.000 0.322 16 G HA3 0.697 4.657 3.960 -0.000 0.000 0.322 16 G C -1.168 173.775 174.900 0.073 0.000 1.125 16 G CA -0.539 44.608 45.100 0.078 0.000 0.885 16 G HN 0.574 nan 8.290 nan 0.000 0.467 17 I N 1.831 122.427 120.570 0.044 0.000 2.436 17 I HA 0.279 4.449 4.170 -0.000 0.000 0.289 17 I C -0.586 175.538 176.117 0.010 0.000 1.010 17 I CA -0.944 60.366 61.300 0.016 0.000 1.098 17 I CB 2.413 40.415 38.000 0.003 0.000 1.266 17 I HN 0.053 nan 8.210 nan 0.000 0.434 18 V N 5.667 125.582 119.914 0.002 0.000 2.357 18 V HA 0.691 4.811 4.120 -0.000 0.000 0.284 18 V C 0.101 176.195 176.094 -0.001 0.000 1.018 18 V CA -0.443 61.859 62.300 0.002 0.000 0.841 18 V CB 1.403 33.225 31.823 -0.001 0.000 0.991 18 V HN 0.810 nan 8.190 nan 0.000 0.437 19 A N 3.947 126.773 122.820 0.009 0.000 2.343 19 A HA 0.805 5.125 4.320 -0.000 0.000 0.308 19 A C 0.179 177.783 177.584 0.034 0.000 1.092 19 A CA -0.510 51.535 52.037 0.014 0.000 0.751 19 A CB 1.321 20.330 19.000 0.015 0.000 1.203 19 A HN 0.882 nan 8.150 nan 0.000 0.452 20 S N 2.046 117.774 115.700 0.047 0.000 2.632 20 S HA 0.421 4.891 4.470 -0.000 0.000 0.267 20 S C 0.770 175.433 174.600 0.106 0.000 1.276 20 S CA -0.621 57.630 58.200 0.084 0.000 0.998 20 S CB 1.063 64.329 63.200 0.110 0.000 0.953 20 S HN 0.707 nan 8.310 nan 0.000 0.547 21 R N -1.099 119.484 120.500 0.138 0.000 2.237 21 R HA 0.245 4.585 4.340 -0.000 0.000 0.195 21 R C -0.064 176.362 176.300 0.211 0.000 0.956 21 R CA -0.106 56.082 56.100 0.146 0.000 1.029 21 R CB -0.058 30.306 30.300 0.106 0.000 0.972 21 R HN 0.591 nan 8.270 nan 0.000 0.493 22 F N 2.946 122.956 119.950 0.099 0.000 2.518 22 F HA -0.004 4.523 4.527 -0.000 0.000 0.359 22 F C 0.563 176.422 175.800 0.098 0.000 1.118 22 F CA -0.020 58.044 58.000 0.107 0.000 1.287 22 F CB 0.393 39.452 39.000 0.100 0.000 1.132 22 F HN 0.143 nan 8.300 nan 0.000 0.587 23 N N 3.388 121.652 118.700 -0.727 0.000 2.735 23 N HA -0.291 4.449 4.740 -0.000 0.000 0.248 23 N C 1.221 176.601 175.510 -0.216 0.000 1.083 23 N CA 1.125 53.920 53.050 -0.425 0.000 0.703 23 N CB -1.458 36.894 38.487 -0.224 0.000 1.005 23 N HN 0.881 nan 8.380 nan 0.000 0.550 24 H N -1.216 117.759 119.070 -0.158 0.000 2.456 24 H HA 0.055 4.611 4.556 -0.000 0.000 0.296 24 H C 1.708 176.998 175.328 -0.063 0.000 1.079 24 H CA 1.382 57.387 56.048 -0.072 0.000 1.322 24 H CB -0.143 29.593 29.762 -0.044 0.000 1.388 24 H HN 0.361 nan 8.280 nan 0.000 0.538 25 A N 1.538 123.896 122.820 -0.771 0.000 2.019 25 A HA 0.016 4.336 4.320 -0.000 0.000 0.219 25 A C 2.667 180.130 177.584 -0.201 0.000 1.164 25 A CA 1.052 52.812 52.037 -0.462 0.000 0.644 25 A CB -0.509 18.238 19.000 -0.421 0.000 0.805 25 A HN 0.415 nan 8.150 nan 0.000 0.449 26 L N -1.487 119.635 121.223 -0.169 0.000 2.200 26 L HA -0.010 4.330 4.340 -0.000 0.000 0.200 26 L C 2.394 179.236 176.870 -0.046 0.000 1.072 26 L CA 0.374 55.161 54.840 -0.088 0.000 0.787 26 L CB -0.517 41.495 42.059 -0.079 0.000 0.957 26 L HN 0.157 nan 8.230 nan 0.000 0.459 27 V N 0.379 120.273 119.914 -0.033 0.000 2.324 27 V HA -0.325 3.795 4.120 -0.000 0.000 0.250 27 V C 2.057 178.161 176.094 0.017 0.000 1.060 27 V CA 2.034 64.336 62.300 0.003 0.000 1.042 27 V CB -0.560 31.283 31.823 0.033 0.000 0.650 27 V HN 0.438 nan 8.190 nan 0.000 0.450 28 D N -0.335 120.083 120.400 0.029 0.000 2.178 28 D HA -0.126 4.514 4.640 -0.000 0.000 0.201 28 D C 2.378 178.693 176.300 0.026 0.000 0.980 28 D CA 0.822 54.847 54.000 0.042 0.000 0.842 28 D CB -0.259 40.585 40.800 0.074 0.000 0.948 28 D HN 0.346 nan 8.370 nan 0.000 0.472 29 R N 0.341 120.847 120.500 0.010 0.000 2.090 29 R HA 0.026 4.366 4.340 -0.000 0.000 0.228 29 R C 2.559 178.876 176.300 0.029 0.000 1.110 29 R CA 0.252 56.361 56.100 0.015 0.000 0.973 29 R CB -0.928 29.372 30.300 0.000 0.000 0.869 29 R HN 0.317 nan 8.270 nan 0.000 0.440 30 L N 0.372 121.608 121.223 0.021 0.000 2.046 30 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 30 L C 2.502 179.389 176.870 0.028 0.000 1.077 30 L CA 1.026 55.882 54.840 0.027 0.000 0.747 30 L CB -0.768 41.294 42.059 0.005 0.000 0.896 30 L HN -0.101 nan 8.230 nan 0.000 0.432 31 V N 0.061 119.987 119.914 0.019 0.000 2.295 31 V HA -0.280 3.840 4.120 -0.000 0.000 0.246 31 V C 2.423 178.531 176.094 0.023 0.000 1.049 31 V CA 1.881 64.189 62.300 0.014 0.000 1.024 31 V CB -0.531 31.302 31.823 0.017 0.000 0.648 31 V HN 0.450 nan 8.190 nan 0.000 0.447 32 E N 0.305 120.528 120.200 0.037 0.000 2.070 32 E HA -0.207 4.143 4.350 -0.000 0.000 0.197 32 E C 2.317 178.969 176.600 0.087 0.000 1.004 32 E CA 1.446 57.876 56.400 0.051 0.000 0.805 32 E CB -0.565 29.164 29.700 0.049 0.000 0.744 32 E HN 0.653 nan 8.360 nan 0.000 0.451 33 G N 0.821 109.692 108.800 0.119 0.000 2.402 33 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.216 33 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.216 33 G C 1.666 176.662 174.900 0.159 0.000 1.162 33 G CA 0.807 46.060 45.100 0.255 0.000 0.777 33 G HN 0.353 nan 8.290 nan 0.000 0.539 34 A N 0.748 123.582 122.820 0.022 0.000 1.902 34 A HA 0.071 4.391 4.320 -0.000 0.000 0.217 34 A C 2.392 179.878 177.584 -0.164 0.000 1.181 34 A CA 1.228 53.190 52.037 -0.125 0.000 0.623 34 A CB -0.322 18.614 19.000 -0.108 0.000 0.818 34 A HN 0.377 nan 8.150 nan 0.000 0.443 35 I N -0.406 120.123 120.570 -0.069 0.000 2.252 35 I HA -0.223 3.947 4.170 -0.000 0.000 0.245 35 I C 2.295 178.386 176.117 -0.043 0.000 1.102 35 I CA 1.804 63.069 61.300 -0.058 0.000 1.385 35 I CB -0.438 37.556 38.000 -0.010 0.000 1.064 35 I HN 0.392 nan 8.210 nan 0.000 0.414 36 D N 0.404 120.816 120.400 0.020 0.000 2.104 36 D HA -0.249 4.391 4.640 -0.000 0.000 0.194 36 D C 2.328 178.648 176.300 0.034 0.000 0.994 36 D CA 1.415 55.465 54.000 0.083 0.000 0.830 36 D CB -0.161 40.764 40.800 0.208 0.000 0.959 36 D HN 0.384 nan 8.370 nan 0.000 0.452 37 C N -0.308 118.872 119.300 -0.200 0.000 2.413 37 C HA -0.096 4.364 4.460 -0.000 0.000 0.276 37 C C 2.758 177.600 174.990 -0.247 0.000 1.236 37 C CA 0.629 59.313 59.018 -0.558 0.000 1.735 37 C CB -1.418 25.478 27.740 -1.408 0.000 2.031 37 C HN 0.439 nan 8.230 nan 0.000 0.474 38 I N 0.433 120.817 120.570 -0.310 0.000 2.099 38 I HA -0.190 3.980 4.170 -0.000 0.000 0.239 38 I C 2.541 178.634 176.117 -0.040 0.000 1.066 38 I CA 1.893 63.049 61.300 -0.241 0.000 1.324 38 I CB -0.623 37.192 38.000 -0.309 0.000 1.037 38 I HN 0.195 nan 8.210 nan 0.000 0.401 39 V N 0.653 120.555 119.914 -0.020 0.000 2.343 39 V HA -0.235 3.885 4.120 -0.000 0.000 0.247 39 V C 2.344 178.454 176.094 0.028 0.000 1.051 39 V CA 1.809 64.122 62.300 0.021 0.000 1.036 39 V CB -0.708 31.127 31.823 0.021 0.000 0.654 39 V HN 0.368 nan 8.190 nan 0.000 0.451 40 R N -1.150 119.366 120.500 0.026 0.000 2.299 40 R HA 0.022 4.362 4.340 -0.000 0.000 0.197 40 R C 1.568 177.801 176.300 -0.111 0.000 0.971 40 R CA 0.384 56.474 56.100 -0.016 0.000 1.030 40 R CB -0.141 30.163 30.300 0.008 0.000 0.932 40 R HN 0.623 nan 8.270 nan 0.000 0.477 41 H N -1.097 117.954 119.070 -0.032 0.000 2.539 41 H HA 0.153 4.709 4.556 -0.000 0.000 0.269 41 H C 1.191 176.519 175.328 0.001 0.000 0.980 41 H CA 0.788 56.819 56.048 -0.027 0.000 1.152 41 H CB 0.934 30.644 29.762 -0.087 0.000 1.407 41 H HN 0.420 nan 8.280 nan 0.000 0.564 42 G N -0.554 108.299 108.800 0.088 0.000 2.192 42 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.193 42 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.193 42 G C 0.794 175.743 174.900 0.081 0.000 0.999 42 G CA -0.237 44.905 45.100 0.070 0.000 0.659 42 G HN 0.678 nan 8.290 nan 0.000 0.503 43 G N 0.097 108.961 108.800 0.107 0.000 2.483 43 G HA2 0.522 4.482 3.960 -0.000 0.000 0.248 43 G HA3 0.522 4.482 3.960 -0.000 0.000 0.248 43 G C 0.185 175.141 174.900 0.093 0.000 1.248 43 G CA -0.342 44.841 45.100 0.138 0.000 0.838 43 G HN 0.517 nan 8.290 nan 0.000 0.566 44 R N 0.620 121.171 120.500 0.085 0.000 2.404 44 R HA 0.213 4.553 4.340 -0.000 0.000 0.291 44 R C 1.178 177.517 176.300 0.064 0.000 1.025 44 R CA -0.383 55.752 56.100 0.059 0.000 0.991 44 R CB 1.436 31.761 30.300 0.042 0.000 1.053 44 R HN 0.780 nan 8.270 nan 0.000 0.479 45 E N 1.524 121.752 120.200 0.047 0.000 2.153 45 E HA -0.224 4.126 4.350 -0.000 0.000 0.194 45 E C 0.586 177.211 176.600 0.041 0.000 0.988 45 E CA 1.588 58.013 56.400 0.042 0.000 0.811 45 E CB -0.054 29.664 29.700 0.030 0.000 0.746 45 E HN 0.612 nan 8.360 nan 0.000 0.466 46 E N 0.547 120.768 120.200 0.034 0.000 2.338 46 E HA -0.102 4.248 4.350 -0.000 0.000 0.197 46 E C 0.669 177.286 176.600 0.029 0.000 1.007 46 E CA 1.188 57.604 56.400 0.027 0.000 0.849 46 E CB -0.046 29.666 29.700 0.020 0.000 0.774 46 E HN 0.336 nan 8.360 nan 0.000 0.506 47 D N -0.192 120.232 120.400 0.041 0.000 2.325 47 D HA 0.112 4.752 4.640 -0.000 0.000 0.225 47 D C -0.118 176.223 176.300 0.068 0.000 1.096 47 D CA 0.132 54.154 54.000 0.035 0.000 0.844 47 D CB 0.255 41.069 40.800 0.024 0.000 0.925 47 D HN 0.193 nan 8.370 nan 0.000 0.513 48 I N 0.646 121.265 120.570 0.081 0.000 2.359 48 I HA 0.142 4.312 4.170 -0.000 0.000 0.294 48 I C 0.196 176.347 176.117 0.057 0.000 0.987 48 I CA -0.187 61.172 61.300 0.099 0.000 1.225 48 I CB 1.734 39.786 38.000 0.087 0.000 1.366 48 I HN -0.349 nan 8.210 nan 0.000 0.466 49 T N 7.179 121.765 114.554 0.054 0.000 2.771 49 T HA 0.446 4.796 4.350 -0.000 0.000 0.281 49 T C -0.565 174.155 174.700 0.033 0.000 0.982 49 T CA -0.366 61.754 62.100 0.033 0.000 0.978 49 T CB 1.252 70.133 68.868 0.022 0.000 0.930 49 T HN 0.208 nan 8.240 nan 0.000 0.447 50 L N 5.525 126.762 121.223 0.024 0.000 2.287 50 L HA 0.686 5.026 4.340 -0.000 0.000 0.287 50 L C -1.008 175.872 176.870 0.016 0.000 1.022 50 L CA -0.482 54.370 54.840 0.020 0.000 0.814 50 L CB 1.134 43.204 42.059 0.018 0.000 1.217 50 L HN 0.413 nan 8.230 nan 0.000 0.420 51 V N 6.048 125.971 119.914 0.015 0.000 2.417 51 V HA 0.568 4.688 4.120 -0.000 0.000 0.291 51 V C 0.116 176.221 176.094 0.017 0.000 1.024 51 V CA -0.678 61.630 62.300 0.014 0.000 0.861 51 V CB 1.562 33.392 31.823 0.012 0.000 0.985 51 V HN 0.700 nan 8.190 nan 0.000 0.436 52 R N 3.042 123.553 120.500 0.019 0.000 2.428 52 R HA 0.813 5.153 4.340 -0.000 0.000 0.294 52 R C -0.702 175.617 176.300 0.032 0.000 1.000 52 R CA -0.527 55.588 56.100 0.026 0.000 0.960 52 R CB 2.025 32.338 30.300 0.023 0.000 1.076 52 R HN 0.660 nan 8.270 nan 0.000 0.475 53 V N -0.556 119.384 119.914 0.044 0.000 3.130 53 V HA 0.475 4.595 4.120 -0.000 0.000 0.310 53 V C -2.417 173.724 176.094 0.079 0.000 1.158 53 V CA -2.013 60.320 62.300 0.055 0.000 1.029 53 V CB 2.342 34.196 31.823 0.052 0.000 1.057 53 V HN 0.517 nan 8.190 nan 0.000 0.436 54 P HA 0.221 nan 4.420 nan 0.000 0.217 54 P C 0.629 178.021 177.300 0.153 0.000 1.154 54 P CA 1.700 64.867 63.100 0.112 0.000 0.841 54 P CB 0.192 31.950 31.700 0.097 0.000 0.788 55 G N -1.764 107.126 108.800 0.150 0.000 2.766 55 G HA2 0.339 4.299 3.960 -0.000 0.000 0.288 55 G HA3 0.339 4.299 3.960 -0.000 0.000 0.288 55 G C 0.554 175.552 174.900 0.164 0.000 1.408 55 G CA -0.114 45.091 45.100 0.175 0.000 0.852 55 G HN -0.203 nan 8.290 nan 0.000 0.487 56 S N -0.617 115.181 115.700 0.163 0.000 2.419 56 S HA -0.095 4.375 4.470 -0.000 0.000 0.233 56 S C 1.573 176.247 174.600 0.123 0.000 1.016 56 S CA 0.994 59.262 58.200 0.112 0.000 0.974 56 S CB -0.270 62.981 63.200 0.086 0.000 0.786 56 S HN 0.587 nan 8.310 nan 0.000 0.492 57 W N 2.409 123.709 121.300 0.000 0.000 2.325 57 W HA -0.181 4.479 4.660 -0.000 0.000 0.299 57 W C 0.977 177.500 176.519 0.007 0.000 1.215 57 W CA 1.550 58.892 57.345 -0.005 0.000 1.244 57 W CB -0.156 29.301 29.460 -0.006 0.000 1.140 57 W HN 0.312 nan 8.180 nan 0.000 0.523 58 E N 0.103 120.370 120.200 0.113 0.000 2.489 58 E HA 0.002 4.352 4.350 -0.000 0.000 0.193 58 E C 1.883 178.464 176.600 -0.030 0.000 1.057 58 E CA 0.326 56.743 56.400 0.029 0.000 0.866 58 E CB -0.405 29.364 29.700 0.116 0.000 0.916 58 E HN 0.303 nan 8.360 nan 0.000 0.500 59 I N 1.225 121.776 120.570 -0.032 0.000 2.226 59 I HA -0.193 3.977 4.170 -0.000 0.000 0.245 59 I C -0.824 175.256 176.117 -0.062 0.000 1.100 59 I CA 1.018 62.298 61.300 -0.033 0.000 1.374 59 I CB -1.072 36.916 38.000 -0.021 0.000 1.057 59 I HN 0.122 nan 8.210 nan 0.000 0.413 60 P HA -0.168 nan 4.420 nan 0.000 0.214 60 P C 2.035 179.277 177.300 -0.097 0.000 1.163 60 P CA 1.194 64.225 63.100 -0.115 0.000 0.883 60 P CB 0.003 31.594 31.700 -0.181 0.000 0.788 61 V N -0.265 119.581 119.914 -0.113 0.000 2.407 61 V HA -0.228 3.892 4.120 -0.000 0.000 0.248 61 V C 2.149 178.219 176.094 -0.041 0.000 1.055 61 V CA 2.337 64.593 62.300 -0.074 0.000 1.049 61 V CB -1.359 30.424 31.823 -0.066 0.000 0.662 61 V HN 0.045 nan 8.190 nan 0.000 0.455 62 A N -0.359 122.443 122.820 -0.031 0.000 1.930 62 A HA 0.024 4.344 4.320 -0.000 0.000 0.217 62 A C 2.394 179.968 177.584 -0.016 0.000 1.175 62 A CA 1.830 53.858 52.037 -0.015 0.000 0.627 62 A CB -0.850 18.148 19.000 -0.004 0.000 0.815 62 A HN 0.758 nan 8.150 nan 0.000 0.443 63 A N -0.390 122.417 122.820 -0.022 0.000 1.930 63 A HA 0.146 4.466 4.320 -0.000 0.000 0.217 63 A C 2.357 179.929 177.584 -0.021 0.000 1.175 63 A CA 1.776 53.802 52.037 -0.018 0.000 0.627 63 A CB -1.280 17.709 19.000 -0.017 0.000 0.815 63 A HN 0.701 nan 8.150 nan 0.000 0.443 64 G N -0.421 108.362 108.800 -0.029 0.000 2.422 64 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.218 64 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.218 64 G C 1.377 176.265 174.900 -0.020 0.000 1.146 64 G CA 1.004 46.088 45.100 -0.027 0.000 0.769 64 G HN 0.479 nan 8.290 nan 0.000 0.547 65 E N 0.369 120.559 120.200 -0.016 0.000 2.072 65 E HA 0.028 4.378 4.350 -0.000 0.000 0.190 65 E C 2.672 179.266 176.600 -0.010 0.000 0.982 65 E CA 0.264 56.657 56.400 -0.011 0.000 0.803 65 E CB -0.380 29.316 29.700 -0.008 0.000 0.755 65 E HN 0.403 nan 8.360 nan 0.000 0.453 66 L N 0.395 121.612 121.223 -0.010 0.000 2.093 66 L HA -0.092 4.248 4.340 -0.000 0.000 0.208 66 L C 2.344 179.206 176.870 -0.013 0.000 1.085 66 L CA 1.050 55.885 54.840 -0.008 0.000 0.755 66 L CB -0.386 41.672 42.059 -0.003 0.000 0.904 66 L HN 0.060 nan 8.230 nan 0.000 0.435 67 A N -0.379 122.431 122.820 -0.016 0.000 2.119 67 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 67 A C 2.231 179.803 177.584 -0.019 0.000 1.153 67 A CA 0.893 52.917 52.037 -0.021 0.000 0.692 67 A CB -0.365 18.620 19.000 -0.024 0.000 0.799 67 A HN 0.326 nan 8.150 nan 0.000 0.458 68 R N -0.049 120.442 120.500 -0.015 0.000 2.236 68 R HA 0.034 4.374 4.340 -0.000 0.000 0.208 68 R C -0.033 176.260 176.300 -0.013 0.000 1.036 68 R CA 0.300 56.393 56.100 -0.012 0.000 1.001 68 R CB -0.048 30.245 30.300 -0.011 0.000 0.896 68 R HN 0.374 nan 8.270 nan 0.000 0.464 69 K N 1.456 121.846 120.400 -0.015 0.000 2.412 69 K HA -0.070 4.250 4.320 -0.000 0.000 0.281 69 K C 1.043 177.630 176.600 -0.021 0.000 1.027 69 K CA -0.032 56.245 56.287 -0.017 0.000 0.989 69 K CB 0.752 33.241 32.500 -0.018 0.000 0.935 69 K HN -0.016 nan 8.250 nan 0.000 0.475 70 E N 2.853 123.042 120.200 -0.018 0.000 2.204 70 E HA -0.192 4.158 4.350 -0.000 0.000 0.194 70 E C 0.273 176.856 176.600 -0.029 0.000 0.989 70 E CA 1.334 57.723 56.400 -0.019 0.000 0.824 70 E CB 0.234 29.926 29.700 -0.014 0.000 0.756 70 E HN 0.663 nan 8.360 nan 0.000 0.477 71 D N 0.112 120.492 120.400 -0.033 0.000 2.395 71 D HA 0.040 4.680 4.640 -0.000 0.000 0.226 71 D C 0.351 176.611 176.300 -0.066 0.000 1.146 71 D CA -0.231 53.741 54.000 -0.046 0.000 0.830 71 D CB -0.063 40.715 40.800 -0.036 0.000 0.958 71 D HN 0.034 nan 8.370 nan 0.000 0.501 72 I N 1.415 121.945 120.570 -0.067 0.000 2.362 72 I HA 0.133 4.303 4.170 -0.000 0.000 0.289 72 I C 0.459 176.504 176.117 -0.121 0.000 0.994 72 I CA -0.467 60.778 61.300 -0.092 0.000 1.158 72 I CB 2.021 39.989 38.000 -0.054 0.000 1.315 72 I HN -0.195 nan 8.210 nan 0.000 0.451 73 D N 4.733 125.007 120.400 -0.211 0.000 2.240 73 D HA 0.189 4.829 4.640 -0.000 0.000 0.206 73 D C 0.629 176.822 176.300 -0.177 0.000 0.963 73 D CA 0.796 54.669 54.000 -0.211 0.000 0.863 73 D CB 1.024 41.630 40.800 -0.323 0.000 0.973 73 D HN 0.613 nan 8.370 nan 0.000 0.501 74 A N -0.125 122.606 122.820 -0.149 0.000 2.604 74 A HA 0.534 4.854 4.320 -0.000 0.000 0.295 74 A C -1.399 176.217 177.584 0.053 0.000 1.067 74 A CA -0.565 51.447 52.037 -0.042 0.000 0.683 74 A CB 1.562 20.583 19.000 0.034 0.000 1.281 74 A HN -0.112 nan 8.150 nan 0.000 0.407 75 V N 1.627 121.557 119.914 0.027 0.000 2.555 75 V HA 0.528 4.648 4.120 -0.000 0.000 0.302 75 V C -0.603 175.511 176.094 0.033 0.000 1.038 75 V CA -0.283 62.040 62.300 0.039 0.000 0.887 75 V CB 1.621 33.448 31.823 0.007 0.000 0.991 75 V HN 0.676 nan 8.190 nan 0.000 0.434 76 I N 3.868 124.454 120.570 0.027 0.000 2.355 76 I HA 0.641 4.811 4.170 -0.000 0.000 0.288 76 I C 0.386 176.492 176.117 -0.018 0.000 0.999 76 I CA -0.399 60.895 61.300 -0.009 0.000 1.163 76 I CB 1.686 39.655 38.000 -0.051 0.000 1.316 76 I HN 0.674 nan 8.210 nan 0.000 0.454 77 A N 8.201 131.007 122.820 -0.022 0.000 2.289 77 A HA 0.805 5.125 4.320 -0.000 0.000 0.298 77 A C -0.453 177.067 177.584 -0.107 0.000 1.208 77 A CA -0.289 51.721 52.037 -0.045 0.000 0.845 77 A CB 0.311 19.300 19.000 -0.018 0.000 1.125 77 A HN 0.697 nan 8.150 nan 0.000 0.517 78 I N 2.232 122.750 120.570 -0.087 0.000 2.499 78 I HA 0.665 4.835 4.170 -0.000 0.000 0.288 78 I C 0.447 176.520 176.117 -0.074 0.000 1.048 78 I CA -0.227 61.017 61.300 -0.094 0.000 1.062 78 I CB 2.385 40.355 38.000 -0.051 0.000 1.238 78 I HN 0.831 nan 8.210 nan 0.000 0.426 79 G N 4.376 113.117 108.800 -0.098 0.000 2.559 79 G HA2 0.603 4.563 3.960 -0.000 0.000 0.291 79 G HA3 0.603 4.563 3.960 -0.000 0.000 0.291 79 G C -2.058 172.822 174.900 -0.034 0.000 1.424 79 G CA -0.428 44.651 45.100 -0.036 0.000 0.786 79 G HN 0.262 nan 8.290 nan 0.000 0.485 80 V N 0.737 120.673 119.914 0.036 0.000 2.482 80 V HA 0.506 4.626 4.120 -0.000 0.000 0.295 80 V C -0.397 175.786 176.094 0.148 0.000 1.026 80 V CA -0.463 61.871 62.300 0.058 0.000 0.856 80 V CB 1.311 33.154 31.823 0.033 0.000 1.001 80 V HN 0.615 nan 8.190 nan 0.000 0.424 81 L N 6.141 127.466 121.223 0.170 0.000 2.296 81 L HA 0.651 4.990 4.340 -0.000 0.000 0.286 81 L C -0.699 176.433 176.870 0.437 0.000 1.023 81 L CA -0.319 54.697 54.840 0.294 0.000 0.812 81 L CB 1.780 43.925 42.059 0.144 0.000 1.223 81 L HN 0.493 nan 8.230 nan 0.000 0.421 82 I N 3.366 124.183 120.570 0.410 0.000 2.465 82 I HA 0.393 4.563 4.170 -0.000 0.000 0.291 82 I C 0.082 176.269 176.117 0.115 0.000 1.014 82 I CA -0.676 60.755 61.300 0.218 0.000 1.093 82 I CB 1.980 40.051 38.000 0.119 0.000 1.267 82 I HN 0.577 nan 8.210 nan 0.000 0.431 83 R N 3.801 124.069 120.500 -0.388 0.000 2.537 83 R HA 0.357 4.697 4.340 -0.000 0.000 0.280 83 R C 0.286 176.510 176.300 -0.127 0.000 1.058 83 R CA 0.228 55.975 56.100 -0.588 0.000 1.057 83 R CB 0.711 30.467 30.300 -0.906 0.000 0.973 83 R HN 0.886 nan 8.270 nan 0.000 0.438 84 G N 1.274 110.084 108.800 0.017 0.000 2.849 84 G HA2 0.385 4.345 3.960 -0.000 0.000 0.174 84 G HA3 0.385 4.345 3.960 -0.000 0.000 0.174 84 G C 0.219 175.126 174.900 0.012 0.000 1.370 84 G CA 0.180 45.303 45.100 0.039 0.000 1.040 84 G HN 0.682 nan 8.290 nan 0.000 0.582 85 A N -1.234 121.601 122.820 0.025 0.000 2.081 85 A HA 0.355 4.675 4.320 -0.000 0.000 0.214 85 A C 1.619 179.223 177.584 0.033 0.000 1.158 85 A CA 1.803 53.849 52.037 0.015 0.000 0.724 85 A CB -0.689 18.318 19.000 0.011 0.000 0.826 85 A HN 0.953 nan 8.150 nan 0.000 0.463 86 T N -4.011 110.582 114.554 0.064 0.000 2.910 86 T HA 0.507 4.857 4.350 -0.000 0.000 0.279 86 T C -2.221 172.563 174.700 0.140 0.000 0.989 86 T CA -1.477 60.680 62.100 0.094 0.000 0.968 86 T CB 1.114 70.043 68.868 0.103 0.000 1.135 86 T HN -0.031 nan 8.240 nan 0.000 0.562 87 P HA 0.098 nan 4.420 nan 0.000 0.245 87 P C 0.970 178.408 177.300 0.230 0.000 1.212 87 P CA 0.449 63.645 63.100 0.160 0.000 0.774 87 P CB -0.411 31.402 31.700 0.188 0.000 0.999 88 H N 0.267 119.457 119.070 0.201 0.000 2.321 88 H HA -0.234 4.322 4.556 -0.000 0.000 0.295 88 H C 1.711 177.158 175.328 0.199 0.000 1.102 88 H CA 2.088 58.265 56.048 0.216 0.000 1.266 88 H CB -0.987 28.845 29.762 0.118 0.000 1.363 88 H HN 0.067 nan 8.280 nan 0.000 0.492 89 F N 1.369 121.341 119.950 0.037 0.000 2.087 89 F HA -0.301 4.226 4.527 -0.000 0.000 0.299 89 F C 2.025 177.765 175.800 -0.099 0.000 1.100 89 F CA 2.140 60.123 58.000 -0.028 0.000 1.226 89 F CB -0.364 38.660 39.000 0.041 0.000 0.983 89 F HN 0.244 nan 8.300 nan 0.000 0.479 90 D N -0.327 120.086 120.400 0.022 0.000 2.116 90 D HA -0.238 4.402 4.640 -0.000 0.000 0.193 90 D C 2.105 178.170 176.300 -0.392 0.000 0.998 90 D CA 2.028 55.880 54.000 -0.247 0.000 0.836 90 D CB -0.782 39.782 40.800 -0.393 0.000 0.951 90 D HN 0.405 nan 8.370 nan 0.000 0.449 91 Y N 0.617 120.889 120.300 -0.045 0.000 2.263 91 Y HA -0.081 4.469 4.550 -0.000 0.000 0.292 91 Y C 2.399 178.288 175.900 -0.018 0.000 1.130 91 Y CA 0.205 58.289 58.100 -0.027 0.000 1.179 91 Y CB -0.308 38.138 38.460 -0.024 0.000 0.998 91 Y HN -0.028 nan 8.280 nan 0.000 0.532 92 I N -0.068 120.484 120.570 -0.030 0.000 2.202 92 I HA -0.235 3.935 4.170 -0.000 0.000 0.242 92 I C 2.553 178.641 176.117 -0.048 0.000 1.091 92 I CA 1.398 62.714 61.300 0.026 0.000 1.368 92 I CB -1.823 36.095 38.000 -0.138 0.000 1.058 92 I HN 0.161 nan 8.210 nan 0.000 0.410 93 A N 0.306 122.966 122.820 -0.266 0.000 1.908 93 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 93 A C 2.646 180.164 177.584 -0.111 0.000 1.181 93 A CA 2.368 54.244 52.037 -0.267 0.000 0.627 93 A CB -0.947 17.698 19.000 -0.593 0.000 0.818 93 A HN 0.450 nan 8.150 nan 0.000 0.445 94 S N -0.672 114.967 115.700 -0.102 0.000 2.356 94 S HA -0.177 4.293 4.470 -0.000 0.000 0.223 94 S C 1.876 176.465 174.600 -0.018 0.000 1.032 94 S CA 1.690 59.862 58.200 -0.046 0.000 1.005 94 S CB -0.347 62.840 63.200 -0.020 0.000 0.867 94 S HN 0.547 nan 8.310 nan 0.000 0.449 95 E N 0.643 120.856 120.200 0.021 0.000 2.158 95 E HA 0.025 4.375 4.350 -0.000 0.000 0.191 95 E C 2.294 178.824 176.600 -0.117 0.000 0.982 95 E CA 0.730 57.104 56.400 -0.043 0.000 0.823 95 E CB -0.593 29.081 29.700 -0.043 0.000 0.766 95 E HN 0.471 nan 8.360 nan 0.000 0.468 96 V N 1.913 121.789 119.914 -0.064 0.000 2.307 96 V HA -0.236 3.884 4.120 -0.000 0.000 0.245 96 V C 2.619 178.745 176.094 0.053 0.000 1.045 96 V CA 1.971 64.253 62.300 -0.030 0.000 1.024 96 V CB -0.807 31.037 31.823 0.034 0.000 0.651 96 V HN 0.325 nan 8.190 nan 0.000 0.449 97 S N 0.364 116.097 115.700 0.054 0.000 2.368 97 S HA -0.267 4.203 4.470 -0.000 0.000 0.225 97 S C 2.074 176.589 174.600 -0.141 0.000 1.030 97 S CA 1.654 59.785 58.200 -0.116 0.000 0.999 97 S CB -0.466 62.561 63.200 -0.289 0.000 0.844 97 S HN 0.552 nan 8.310 nan 0.000 0.459 98 K N 1.859 122.197 120.400 -0.103 0.000 2.057 98 K HA -0.064 4.256 4.320 -0.000 0.000 0.207 98 K C 2.250 178.797 176.600 -0.087 0.000 1.049 98 K CA 1.662 57.893 56.287 -0.093 0.000 0.931 98 K CB -1.200 31.259 32.500 -0.068 0.000 0.714 98 K HN 0.488 nan 8.250 nan 0.000 0.440 99 G N 1.598 110.340 108.800 -0.096 0.000 2.402 99 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.216 99 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.216 99 G C 1.742 176.600 174.900 -0.070 0.000 1.162 99 G CA 0.539 45.578 45.100 -0.102 0.000 0.777 99 G HN 0.245 nan 8.290 nan 0.000 0.539 100 L N 0.666 121.864 121.223 -0.041 0.000 2.046 100 L HA -0.046 4.294 4.340 -0.000 0.000 0.208 100 L C 3.413 180.263 176.870 -0.033 0.000 1.077 100 L CA 1.035 55.869 54.840 -0.010 0.000 0.747 100 L CB -0.436 41.670 42.059 0.079 0.000 0.896 100 L HN 0.302 nan 8.230 nan 0.000 0.432 101 A N 0.323 123.103 122.820 -0.067 0.000 1.877 101 A HA -0.212 4.108 4.320 -0.000 0.000 0.216 101 A C 2.062 179.614 177.584 -0.054 0.000 1.186 101 A CA 1.926 53.918 52.037 -0.076 0.000 0.620 101 A CB -0.593 18.341 19.000 -0.111 0.000 0.822 101 A HN 0.417 nan 8.150 nan 0.000 0.443 102 N N 0.266 118.933 118.700 -0.054 0.000 2.069 102 N HA -0.126 4.614 4.740 -0.000 0.000 0.191 102 N C 1.634 177.123 175.510 -0.035 0.000 1.031 102 N CA 1.481 54.506 53.050 -0.043 0.000 0.852 102 N CB -0.598 37.861 38.487 -0.047 0.000 1.018 102 N HN 0.505 nan 8.380 nan 0.000 0.423 103 L N 0.109 121.309 121.223 -0.038 0.000 2.046 103 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 103 L C 2.492 179.347 176.870 -0.025 0.000 1.077 103 L CA 0.992 55.813 54.840 -0.031 0.000 0.747 103 L CB -0.507 41.531 42.059 -0.034 0.000 0.896 103 L HN 0.166 nan 8.230 nan 0.000 0.432 104 S N 0.035 115.718 115.700 -0.028 0.000 2.370 104 S HA -0.158 4.312 4.470 -0.000 0.000 0.226 104 S C 1.959 176.554 174.600 -0.008 0.000 1.033 104 S CA 1.280 59.463 58.200 -0.029 0.000 1.011 104 S CB -0.179 62.998 63.200 -0.039 0.000 0.852 104 S HN 0.312 nan 8.310 nan 0.000 0.457 105 L N 0.909 122.128 121.223 -0.006 0.000 2.072 105 L HA -0.023 4.317 4.340 -0.000 0.000 0.205 105 L C 2.773 179.648 176.870 0.008 0.000 1.079 105 L CA 1.725 56.569 54.840 0.008 0.000 0.752 105 L CB -0.707 41.350 42.059 -0.003 0.000 0.906 105 L HN 0.459 nan 8.230 nan 0.000 0.436 106 E N 1.004 121.202 120.200 -0.004 0.000 2.077 106 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 106 E C 2.086 178.688 176.600 0.003 0.000 0.989 106 E CA 1.139 57.537 56.400 -0.004 0.000 0.800 106 E CB 0.043 29.736 29.700 -0.012 0.000 0.746 106 E HN 0.492 nan 8.360 nan 0.000 0.452 107 L N -0.013 121.213 121.223 0.004 0.000 2.592 107 L HA 0.223 4.563 4.340 -0.000 0.000 0.227 107 L C 0.330 177.219 176.870 0.032 0.000 1.127 107 L CA -0.062 54.784 54.840 0.009 0.000 0.884 107 L CB -0.021 42.035 42.059 -0.004 0.000 1.065 107 L HN 0.072 nan 8.230 nan 0.000 0.457 108 R N 1.061 121.592 120.500 0.051 0.000 3.264 108 R HA -0.190 4.149 4.340 -0.000 0.000 0.251 108 R C -0.099 176.303 176.300 0.170 0.000 0.971 108 R CA 0.635 56.810 56.100 0.124 0.000 0.658 108 R CB -1.522 28.843 30.300 0.108 0.000 1.095 108 R HN 0.298 nan 8.270 nan 0.000 0.443 109 K N 0.367 120.785 120.400 0.030 0.000 2.525 109 K HA 0.403 4.723 4.320 -0.000 0.000 0.254 109 K C -2.853 173.603 176.600 -0.240 0.000 0.934 109 K CA -2.263 53.958 56.287 -0.111 0.000 0.802 109 K CB 2.182 34.648 32.500 -0.057 0.000 1.295 109 K HN -0.281 nan 8.250 nan 0.000 0.433 110 P HA 0.162 nan 4.420 nan 0.000 0.271 110 P C -0.980 176.222 177.300 -0.163 0.000 1.220 110 P CA 0.125 63.009 63.100 -0.361 0.000 0.768 110 P CB 0.379 31.804 31.700 -0.458 0.000 0.848 111 I N 2.746 123.258 120.570 -0.097 0.000 2.439 111 I HA 0.261 4.431 4.170 -0.000 0.000 0.285 111 I C 0.482 176.601 176.117 0.005 0.000 1.021 111 I CA -0.547 60.734 61.300 -0.032 0.000 1.091 111 I CB 2.005 39.996 38.000 -0.015 0.000 1.242 111 I HN 0.272 nan 8.210 nan 0.000 0.439 112 T N 1.892 116.459 114.554 0.022 0.000 2.943 112 T HA 0.494 4.844 4.350 -0.000 0.000 0.284 112 T C -0.620 174.156 174.700 0.126 0.000 1.015 112 T CA -0.536 61.598 62.100 0.055 0.000 1.042 112 T CB 2.000 70.875 68.868 0.012 0.000 1.055 112 T HN 0.263 nan 8.240 nan 0.000 0.500 113 F N 2.022 121.956 119.950 -0.028 0.000 2.300 113 F HA 0.592 5.119 4.527 -0.000 0.000 0.364 113 F C 0.795 176.590 175.800 -0.008 0.000 1.090 113 F CA -1.345 56.643 58.000 -0.020 0.000 1.200 113 F CB 0.181 39.170 39.000 -0.018 0.000 1.493 113 F HN 0.857 nan 8.300 nan 0.000 0.518 114 G N 4.554 113.229 108.800 -0.209 0.000 3.782 114 G HA2 0.381 4.341 3.960 -0.000 0.000 0.288 114 G HA3 0.381 4.341 3.960 -0.000 0.000 0.288 114 G C -0.780 173.923 174.900 -0.329 0.000 1.300 114 G CA -0.117 44.866 45.100 -0.195 0.000 1.261 114 G HN 0.330 nan 8.290 nan 0.000 0.591 115 V N 1.741 121.241 119.914 -0.691 0.000 2.347 115 V HA 0.339 4.459 4.120 -0.000 0.000 0.280 115 V C 0.290 176.158 176.094 -0.378 0.000 1.021 115 V CA -0.839 61.085 62.300 -0.626 0.000 0.847 115 V CB 1.447 32.692 31.823 -0.963 0.000 0.990 115 V HN 0.251 nan 8.190 nan 0.000 0.444 116 I N 4.655 125.137 120.570 -0.147 0.000 2.529 116 I HA 0.269 4.439 4.170 -0.000 0.000 0.284 116 I C 0.603 176.751 176.117 0.053 0.000 1.082 116 I CA 0.328 61.616 61.300 -0.021 0.000 1.406 116 I CB 1.501 39.506 38.000 0.008 0.000 1.405 116 I HN 0.747 nan 8.210 nan 0.000 0.548 117 T N 3.180 117.818 114.554 0.140 0.000 3.150 117 T HA 0.723 5.073 4.350 -0.000 0.000 0.383 117 T C -0.449 174.472 174.700 0.368 0.000 1.313 117 T CA -0.755 61.514 62.100 0.282 0.000 1.235 117 T CB 0.825 69.822 68.868 0.215 0.000 1.088 117 T HN 0.603 nan 8.240 nan 0.000 0.556 118 A N 1.896 124.904 122.820 0.314 0.000 2.312 118 A HA 0.650 4.970 4.320 -0.000 0.000 0.328 118 A C 0.820 178.352 177.584 -0.086 0.000 1.158 118 A CA -0.722 51.377 52.037 0.103 0.000 0.821 118 A CB 0.765 19.793 19.000 0.047 0.000 1.170 118 A HN 0.624 nan 8.150 nan 0.000 0.490 119 D N 0.309 120.629 120.400 -0.134 0.000 2.234 119 D HA 0.014 4.654 4.640 -0.000 0.000 0.205 119 D C 0.957 177.152 176.300 -0.176 0.000 0.962 119 D CA 2.074 55.927 54.000 -0.245 0.000 0.855 119 D CB 0.199 40.905 40.800 -0.157 0.000 0.951 119 D HN 0.741 nan 8.370 nan 0.000 0.500 120 T N -2.523 111.969 114.554 -0.102 0.000 2.901 120 T HA 0.314 4.664 4.350 -0.000 0.000 0.293 120 T C 0.814 175.484 174.700 -0.051 0.000 1.084 120 T CA -0.850 61.206 62.100 -0.074 0.000 1.008 120 T CB 1.940 70.769 68.868 -0.064 0.000 1.170 120 T HN -0.177 nan 8.240 nan 0.000 0.509 121 L N 0.850 122.048 121.223 -0.041 0.000 2.046 121 L HA 0.116 4.456 4.340 -0.000 0.000 0.208 121 L C 2.534 179.377 176.870 -0.045 0.000 1.077 121 L CA 2.181 57.000 54.840 -0.036 0.000 0.747 121 L CB -1.047 40.991 42.059 -0.034 0.000 0.896 121 L HN 0.993 nan 8.230 nan 0.000 0.432 122 E N -0.876 119.294 120.200 -0.049 0.000 2.085 122 E HA -0.305 4.045 4.350 -0.000 0.000 0.194 122 E C 2.147 178.700 176.600 -0.078 0.000 0.994 122 E CA 1.690 58.057 56.400 -0.056 0.000 0.801 122 E CB -0.154 29.516 29.700 -0.051 0.000 0.743 122 E HN 0.689 nan 8.360 nan 0.000 0.453 123 Q N -0.334 119.414 119.800 -0.086 0.000 2.124 123 Q HA -0.145 4.195 4.340 -0.000 0.000 0.202 123 Q C 2.129 178.075 176.000 -0.090 0.000 0.977 123 Q CA 1.346 57.079 55.803 -0.116 0.000 0.850 123 Q CB -0.106 28.579 28.738 -0.087 0.000 0.901 123 Q HN 0.375 nan 8.270 nan 0.000 0.429 124 A N 0.728 123.518 122.820 -0.050 0.000 1.898 124 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 124 A C 2.009 179.569 177.584 -0.041 0.000 1.181 124 A CA 0.999 53.018 52.037 -0.030 0.000 0.620 124 A CB -0.547 18.445 19.000 -0.012 0.000 0.819 124 A HN 0.299 nan 8.150 nan 0.000 0.442 125 I N -0.289 120.252 120.570 -0.049 0.000 2.208 125 I HA -0.286 3.884 4.170 -0.000 0.000 0.245 125 I C 2.441 178.534 176.117 -0.039 0.000 1.097 125 I CA 1.655 62.929 61.300 -0.044 0.000 1.363 125 I CB -0.544 37.430 38.000 -0.044 0.000 1.051 125 I HN 0.424 nan 8.210 nan 0.000 0.413 126 E N 0.660 120.821 120.200 -0.064 0.000 2.130 126 E HA -0.243 4.107 4.350 -0.000 0.000 0.196 126 E C 2.020 178.614 176.600 -0.009 0.000 0.998 126 E CA 1.233 57.596 56.400 -0.062 0.000 0.806 126 E CB -0.081 29.460 29.700 -0.266 0.000 0.738 126 E HN 0.450 nan 8.360 nan 0.000 0.459 127 R N -0.589 119.894 120.500 -0.029 0.000 2.334 127 R HA 0.202 4.542 4.340 -0.000 0.000 0.216 127 R C 0.396 176.707 176.300 0.017 0.000 0.905 127 R CA 0.224 56.334 56.100 0.017 0.000 1.064 127 R CB 0.839 31.143 30.300 0.006 0.000 1.046 127 R HN -0.062 nan 8.270 nan 0.000 0.508 128 A N 0.364 123.185 122.820 0.002 0.000 3.041 128 A HA 0.488 4.808 4.320 -0.000 0.000 0.307 128 A C 0.717 178.301 177.584 -0.000 0.000 1.116 128 A CA 0.003 52.041 52.037 0.000 0.000 1.001 128 A CB 0.035 19.026 19.000 -0.016 0.000 1.112 128 A HN 0.285 nan 8.150 nan 0.000 0.556 129 G N -0.349 108.453 108.800 0.004 0.000 2.131 129 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.201 129 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.201 129 G C 0.484 175.375 174.900 -0.015 0.000 1.000 129 G CA 0.870 45.964 45.100 -0.010 0.000 0.680 129 G HN 1.527 nan 8.290 nan 0.000 0.514 130 T N -2.661 111.893 114.554 0.000 0.000 2.061 130 T HA 0.511 4.861 4.350 -0.000 0.000 0.190 130 T C 1.820 176.538 174.700 0.030 0.000 0.781 130 T CA 0.773 62.877 62.100 0.005 0.000 1.192 130 T CB 0.216 69.087 68.868 0.005 0.000 2.891 130 T HN 0.514 nan 8.240 nan 0.000 0.450 131 K N 0.573 121.020 120.400 0.078 0.000 2.365 131 K HA -0.015 4.305 4.320 -0.000 0.000 0.199 131 K C 0.777 177.464 176.600 0.144 0.000 1.045 131 K CA 1.120 57.469 56.287 0.104 0.000 0.962 131 K CB -0.356 32.220 32.500 0.126 0.000 0.759 131 K HN 0.548 nan 8.250 nan 0.000 0.469 132 H N 0.373 119.429 119.070 -0.023 0.000 2.488 132 H HA 0.331 4.887 4.556 -0.000 0.000 0.294 132 H C 0.556 175.871 175.328 -0.021 0.000 1.088 132 H CA 0.351 56.389 56.048 -0.017 0.000 1.086 132 H CB 0.752 30.512 29.762 -0.004 0.000 1.569 132 H HN 0.569 nan 8.280 nan 0.000 0.548 133 G N 0.792 109.622 108.800 0.051 0.000 2.568 133 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.222 133 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.222 133 G C -0.671 174.236 174.900 0.013 0.000 1.321 133 G CA -0.394 44.700 45.100 -0.010 0.000 0.893 133 G HN 0.481 nan 8.290 nan 0.000 0.569 134 N N 0.261 118.973 118.700 0.020 0.000 2.519 134 N HA 0.315 5.055 4.740 -0.000 0.000 0.286 134 N C 0.961 176.539 175.510 0.112 0.000 1.079 134 N CA -0.693 52.394 53.050 0.060 0.000 0.878 134 N CB 1.437 39.962 38.487 0.065 0.000 1.375 134 N HN 0.438 nan 8.380 nan 0.000 0.514 135 K N 1.933 122.379 120.400 0.076 0.000 2.283 135 K HA 0.019 4.339 4.320 -0.000 0.000 0.202 135 K C 1.585 178.223 176.600 0.062 0.000 1.048 135 K CA 0.836 57.164 56.287 0.069 0.000 0.948 135 K CB -0.237 32.279 32.500 0.027 0.000 0.742 135 K HN 0.702 nan 8.250 nan 0.000 0.458 136 G N -0.030 108.808 108.800 0.063 0.000 2.421 136 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.216 136 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.216 136 G C 1.497 176.439 174.900 0.070 0.000 1.171 136 G CA 0.430 45.554 45.100 0.040 0.000 0.775 136 G HN 0.359 nan 8.290 nan 0.000 0.543 137 W N 1.436 122.710 121.300 -0.043 0.000 2.338 137 W HA -0.062 4.598 4.660 -0.000 0.000 0.304 137 W C 2.678 179.166 176.519 -0.051 0.000 1.212 137 W CA 1.721 59.041 57.345 -0.042 0.000 1.264 137 W CB 0.159 29.610 29.460 -0.015 0.000 1.142 137 W HN 0.336 nan 8.180 nan 0.000 0.512 138 E N -0.622 119.761 120.200 0.304 0.000 2.072 138 E HA -0.182 4.168 4.350 -0.000 0.000 0.191 138 E C 2.267 178.885 176.600 0.029 0.000 0.985 138 E CA 1.206 57.725 56.400 0.199 0.000 0.801 138 E CB -0.524 29.279 29.700 0.173 0.000 0.750 138 E HN 0.287 nan 8.360 nan 0.000 0.452 139 A N 1.274 124.094 122.820 0.000 0.000 1.969 139 A HA -0.007 4.313 4.320 -0.000 0.000 0.218 139 A C 2.309 179.813 177.584 -0.133 0.000 1.169 139 A CA 1.386 53.398 52.037 -0.042 0.000 0.635 139 A CB -0.365 18.615 19.000 -0.034 0.000 0.810 139 A HN 0.274 nan 8.150 nan 0.000 0.445 140 A N -0.547 122.138 122.820 -0.225 0.000 1.897 140 A HA 0.055 4.375 4.320 -0.000 0.000 0.215 140 A C 2.063 179.370 177.584 -0.461 0.000 1.181 140 A CA 1.499 53.295 52.037 -0.401 0.000 0.620 140 A CB -0.532 18.168 19.000 -0.501 0.000 0.821 140 A HN 0.547 nan 8.150 nan 0.000 0.443 141 L N 0.063 121.010 121.223 -0.460 0.000 2.083 141 L HA -0.106 4.234 4.340 -0.000 0.000 0.209 141 L C 2.535 179.258 176.870 -0.245 0.000 1.083 141 L CA 2.374 56.938 54.840 -0.461 0.000 0.752 141 L CB -0.504 41.324 42.059 -0.385 0.000 0.899 141 L HN 0.301 nan 8.230 nan 0.000 0.433 142 S N -0.381 115.232 115.700 -0.144 0.000 2.368 142 S HA -0.155 4.315 4.470 -0.000 0.000 0.225 142 S C 2.077 176.636 174.600 -0.067 0.000 1.030 142 S CA 1.106 59.263 58.200 -0.072 0.000 0.999 142 S CB -0.557 62.626 63.200 -0.028 0.000 0.844 142 S HN 0.650 nan 8.310 nan 0.000 0.459 143 A N 1.320 124.088 122.820 -0.087 0.000 1.930 143 A HA 0.014 4.334 4.320 -0.000 0.000 0.217 143 A C 2.037 179.696 177.584 0.124 0.000 1.175 143 A CA 0.955 52.994 52.037 0.004 0.000 0.627 143 A CB -0.664 18.344 19.000 0.013 0.000 0.815 143 A HN 0.474 nan 8.150 nan 0.000 0.443 144 I N -0.466 120.097 120.570 -0.010 0.000 2.163 144 I HA -0.305 3.865 4.170 -0.000 0.000 0.243 144 I C 2.585 178.734 176.117 0.054 0.000 1.085 144 I CA 2.011 63.362 61.300 0.085 0.000 1.347 144 I CB -0.348 37.562 38.000 -0.151 0.000 1.044 144 I HN 0.554 nan 8.210 nan 0.000 0.408 145 E N 0.766 120.957 120.200 -0.015 0.000 2.051 145 E HA -0.244 4.106 4.350 -0.000 0.000 0.192 145 E C 2.381 179.010 176.600 0.049 0.000 0.991 145 E CA 1.312 57.721 56.400 0.014 0.000 0.799 145 E CB 0.088 29.787 29.700 -0.001 0.000 0.748 145 E HN 0.269 nan 8.360 nan 0.000 0.449 146 M N 0.451 120.065 119.600 0.022 0.000 2.132 146 M HA -0.080 4.400 4.480 -0.000 0.000 0.263 146 M C 2.469 178.766 176.300 -0.005 0.000 1.065 146 M CA 1.489 56.784 55.300 -0.008 0.000 1.122 146 M CB -1.153 31.368 32.600 -0.131 0.000 1.365 146 M HN 0.259 nan 8.290 nan 0.000 0.411 147 A N 0.565 123.384 122.820 -0.002 0.000 1.902 147 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 147 A C 2.005 179.633 177.584 0.073 0.000 1.181 147 A CA 2.160 54.197 52.037 -0.001 0.000 0.623 147 A CB -1.190 17.778 19.000 -0.052 0.000 0.818 147 A HN 0.630 nan 8.150 nan 0.000 0.443 148 N N -0.618 118.132 118.700 0.083 0.000 2.120 148 N HA -0.132 4.608 4.740 -0.000 0.000 0.188 148 N C 1.682 177.273 175.510 0.134 0.000 1.024 148 N CA 1.206 54.311 53.050 0.091 0.000 0.852 148 N CB -0.234 38.298 38.487 0.076 0.000 1.003 148 N HN 0.422 nan 8.380 nan 0.000 0.424 149 L N 0.221 121.549 121.223 0.175 0.000 2.012 149 L HA -0.117 4.223 4.340 -0.000 0.000 0.210 149 L C 1.487 178.514 176.870 0.263 0.000 1.073 149 L CA 1.731 56.707 54.840 0.228 0.000 0.748 149 L CB -0.669 41.550 42.059 0.268 0.000 0.891 149 L HN 0.079 nan 8.230 nan 0.000 0.431 150 F N 0.269 120.229 119.950 0.016 0.000 2.365 150 F HA -0.080 4.447 4.527 -0.000 0.000 0.300 150 F C 2.272 178.076 175.800 0.007 0.000 1.090 150 F CA 0.883 58.882 58.000 -0.003 0.000 1.408 150 F CB -0.609 38.381 39.000 -0.017 0.000 1.060 150 F HN 0.126 nan 8.300 nan 0.000 0.534 151 K N -0.242 120.256 120.400 0.162 0.000 2.160 151 K HA -0.187 4.133 4.320 -0.000 0.000 0.206 151 K C 2.103 178.745 176.600 0.070 0.000 1.047 151 K CA 1.887 58.227 56.287 0.088 0.000 0.930 151 K CB -0.338 32.204 32.500 0.069 0.000 0.720 151 K HN 0.346 nan 8.250 nan 0.000 0.450 152 S N -0.099 115.660 115.700 0.099 0.000 2.497 152 S HA 0.027 4.497 4.470 -0.000 0.000 0.221 152 S C 1.793 176.459 174.600 0.110 0.000 1.037 152 S CA -0.204 58.080 58.200 0.140 0.000 0.920 152 S CB -0.041 63.285 63.200 0.210 0.000 0.800 152 S HN 0.106 nan 8.310 nan 0.000 0.505 153 L N 1.739 122.914 121.223 -0.080 0.000 2.131 153 L HA 0.393 4.733 4.340 -0.000 0.000 0.206 153 L C 1.115 177.711 176.870 -0.456 0.000 1.087 153 L CA 1.092 55.670 54.840 -0.436 0.000 0.767 153 L CB -0.558 41.122 42.059 -0.631 0.000 0.917 153 L HN 0.274 nan 8.230 nan 0.000 0.441 154 R N 0.000 120.250 120.500 -0.417 0.000 2.786 154 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 154 R CA 0.000 55.878 56.100 -0.370 0.000 0.921 154 R CB 0.000 30.188 30.300 -0.187 0.000 0.687 154 R HN 0.000 nan 8.270 nan 0.000 0.535