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 3ha9_1_A DATA FIRST_RESID 27 DATA SEQUENCE NAPRAAGHSE EVLEREASFS LTTIDGEVIS LNNVGGDVVI LWFMAAWCPS DATA SEQUENCE CVYMADLLDR LTEKYREISV IAIDFWTAEA LKALGLNKPG YPPPDTPEMF DATA SEQUENCE RKFIANYGDP SWIMVMDDGS LVEKFNVRSI DYIVIMDKSS NVLYAGTTPS DATA SEQUENCE LGELESVIKS V 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 27 N HA 0.000 nan 4.740 nan 0.000 0.220 27 N C 0.000 175.512 175.510 0.003 0.000 1.280 27 N CA 0.000 53.054 53.050 0.006 0.000 0.885 27 N CB 0.000 38.493 38.487 0.010 0.000 1.341 28 A N 3.707 126.526 122.820 -0.002 0.000 1.877 28 A HA 0.065 4.378 4.320 -0.013 0.000 0.216 28 A C -0.740 176.833 177.584 -0.018 0.000 1.186 28 A CA 1.510 53.543 52.037 -0.006 0.000 0.620 28 A CB -0.950 18.047 19.000 -0.005 0.000 0.822 28 A HN 0.494 nan 8.150 nan 0.000 0.443 29 P HA -0.171 nan 4.420 nan 0.000 0.215 29 P C 1.740 178.993 177.300 -0.078 0.000 1.153 29 P CA 1.527 64.601 63.100 -0.043 0.000 0.853 29 P CB -0.116 31.562 31.700 -0.037 0.000 0.788 30 R N -0.111 120.341 120.500 -0.080 0.000 2.073 30 R HA -0.098 4.235 4.340 -0.013 0.000 0.234 30 R C 2.097 178.297 176.300 -0.168 0.000 1.134 30 R CA 1.771 57.779 56.100 -0.154 0.000 0.952 30 R CB -0.892 29.371 30.300 -0.063 0.000 0.850 30 R HN 0.061 nan 8.270 nan 0.000 0.433 31 A N 0.567 123.372 122.820 -0.025 0.000 1.930 31 A HA -0.037 4.275 4.320 -0.013 0.000 0.217 31 A C 2.341 179.933 177.584 0.013 0.000 1.175 31 A CA 1.482 53.544 52.037 0.041 0.000 0.627 31 A CB -0.717 18.309 19.000 0.044 0.000 0.815 31 A HN 0.548 nan 8.150 nan 0.000 0.443 32 A N -0.361 122.446 122.820 -0.023 0.000 1.902 32 A HA 0.103 4.415 4.320 -0.013 0.000 0.217 32 A C 2.395 179.958 177.584 -0.036 0.000 1.181 32 A CA 1.951 53.976 52.037 -0.021 0.000 0.623 32 A CB -1.348 17.637 19.000 -0.025 0.000 0.818 32 A HN 0.700 nan 8.150 nan 0.000 0.443 33 G N -1.509 107.230 108.800 -0.101 0.000 2.402 33 G HA2 -0.218 3.734 3.960 -0.013 0.000 0.216 33 G HA3 -0.218 3.734 3.960 -0.013 0.000 0.216 33 G C 1.496 176.348 174.900 -0.080 0.000 1.162 33 G CA 1.078 46.101 45.100 -0.129 0.000 0.777 33 G HN 0.633 nan 8.290 nan 0.000 0.539 34 H N 0.763 119.834 119.070 0.001 0.000 2.389 34 H HA 0.053 4.601 4.556 -0.013 0.000 0.299 34 H C 2.992 178.320 175.328 -0.000 0.000 1.081 34 H CA 1.204 57.252 56.048 0.000 0.000 1.345 34 H CB -0.383 29.379 29.762 -0.000 0.000 1.393 34 H HN 0.261 nan 8.280 nan 0.000 0.520 35 S N 0.456 116.224 115.700 0.114 0.000 2.370 35 S HA -0.180 4.282 4.470 -0.013 0.000 0.226 35 S C 2.082 176.708 174.600 0.043 0.000 1.033 35 S CA 1.361 59.597 58.200 0.061 0.000 1.011 35 S CB -0.010 63.212 63.200 0.038 0.000 0.852 35 S HN 0.546 nan 8.310 nan 0.000 0.457 36 E N 1.022 121.242 120.200 0.033 0.000 2.077 36 E HA -0.218 4.124 4.350 -0.013 0.000 0.193 36 E C 1.868 178.487 176.600 0.032 0.000 0.989 36 E CA 1.224 57.638 56.400 0.024 0.000 0.800 36 E CB -0.083 29.624 29.700 0.011 0.000 0.746 36 E HN 0.569 nan 8.360 nan 0.000 0.452 37 E N -0.144 120.086 120.200 0.049 0.000 2.070 37 E HA -0.217 4.125 4.350 -0.013 0.000 0.197 37 E C 2.173 178.796 176.600 0.038 0.000 1.004 37 E CA 1.745 58.176 56.400 0.052 0.000 0.805 37 E CB 0.004 29.757 29.700 0.088 0.000 0.744 37 E HN 0.157 nan 8.360 nan 0.000 0.451 38 V N 1.054 120.991 119.914 0.038 0.000 2.307 38 V HA -0.236 3.876 4.120 -0.013 0.000 0.245 38 V C 2.289 178.394 176.094 0.017 0.000 1.045 38 V CA 1.454 63.767 62.300 0.023 0.000 1.024 38 V CB -0.421 31.415 31.823 0.020 0.000 0.651 38 V HN 0.238 nan 8.190 nan 0.000 0.449 39 L N -0.362 120.872 121.223 0.018 0.000 2.046 39 L HA -0.200 4.133 4.340 -0.013 0.000 0.208 39 L C 2.592 179.471 176.870 0.015 0.000 1.077 39 L CA 1.737 56.584 54.840 0.013 0.000 0.747 39 L CB -0.624 41.443 42.059 0.012 0.000 0.896 39 L HN 0.363 nan 8.230 nan 0.000 0.432 40 E N -0.380 119.832 120.200 0.021 0.000 2.085 40 E HA -0.209 4.133 4.350 -0.013 0.000 0.194 40 E C 2.385 178.999 176.600 0.023 0.000 0.994 40 E CA 0.888 57.303 56.400 0.025 0.000 0.801 40 E CB 0.027 29.742 29.700 0.025 0.000 0.743 40 E HN 0.340 nan 8.360 nan 0.000 0.453 41 R N 0.556 121.066 120.500 0.017 0.000 2.092 41 R HA -0.120 4.212 4.340 -0.013 0.000 0.231 41 R C 2.184 178.491 176.300 0.012 0.000 1.119 41 R CA 1.035 57.141 56.100 0.012 0.000 0.970 41 R CB -0.287 30.018 30.300 0.008 0.000 0.864 41 R HN 0.170 nan 8.270 nan 0.000 0.440 42 E N 0.959 121.165 120.200 0.010 0.000 2.106 42 E HA -0.069 4.273 4.350 -0.013 0.000 0.192 42 E C 1.638 178.242 176.600 0.007 0.000 0.984 42 E CA 1.311 57.714 56.400 0.005 0.000 0.806 42 E CB -0.043 29.656 29.700 -0.003 0.000 0.750 42 E HN 0.300 nan 8.360 nan 0.000 0.458 43 A N 0.361 123.190 122.820 0.015 0.000 2.119 43 A HA 0.057 4.369 4.320 -0.013 0.000 0.216 43 A C 1.299 178.930 177.584 0.078 0.000 1.152 43 A CA 0.627 52.675 52.037 0.019 0.000 0.708 43 A CB -0.556 18.458 19.000 0.024 0.000 0.805 43 A HN 0.339 nan 8.150 nan 0.000 0.460 44 S N -0.175 115.574 115.700 0.083 0.000 2.593 44 S HA 0.544 5.006 4.470 -0.013 0.000 0.269 44 S C -0.156 174.556 174.600 0.188 0.000 1.334 44 S CA -0.221 58.044 58.200 0.109 0.000 1.015 44 S CB 0.333 63.536 63.200 0.004 0.000 0.912 44 S HN 0.849 nan 8.310 nan 0.000 0.541 45 F N -0.846 119.147 119.950 0.072 0.000 2.640 45 F HA 0.868 5.387 4.527 -0.013 0.000 0.324 45 F C -0.372 175.487 175.800 0.099 0.000 1.077 45 F CA -0.804 57.254 58.000 0.097 0.000 0.965 45 F CB 1.395 40.514 39.000 0.199 0.000 1.351 45 F HN 0.811 nan 8.300 nan 0.000 0.487 46 S N 1.391 117.227 115.700 0.225 0.000 2.599 46 S HA 0.880 5.342 4.470 -0.013 0.000 0.287 46 S C -1.620 173.138 174.600 0.263 0.000 1.105 46 S CA -0.750 57.522 58.200 0.119 0.000 0.899 46 S CB 1.832 65.064 63.200 0.052 0.000 1.100 46 S HN 0.843 nan 8.310 nan 0.000 0.482 47 L N 1.447 122.787 121.223 0.193 0.000 2.381 47 L HA 0.654 4.986 4.340 -0.013 0.000 0.268 47 L C -0.111 176.834 176.870 0.125 0.000 0.997 47 L CA -0.711 54.245 54.840 0.194 0.000 0.818 47 L CB 2.368 44.551 42.059 0.207 0.000 1.310 47 L HN 0.804 nan 8.230 nan 0.000 0.416 48 T N 0.767 115.391 114.554 0.116 0.000 2.756 48 T HA 0.409 4.752 4.350 -0.013 0.000 0.290 48 T C 0.146 174.909 174.700 0.104 0.000 0.985 48 T CA -0.446 61.711 62.100 0.096 0.000 0.955 48 T CB 0.518 69.436 68.868 0.084 0.000 0.930 48 T HN 0.770 nan 8.240 nan 0.000 0.451 49 T N 3.064 117.675 114.554 0.096 0.000 2.748 49 T HA 0.224 4.566 4.350 -0.013 0.000 0.304 49 T C 1.659 176.428 174.700 0.115 0.000 1.041 49 T CA -0.673 61.491 62.100 0.107 0.000 1.033 49 T CB 0.369 69.288 68.868 0.085 0.000 0.995 49 T HN 0.648 nan 8.240 nan 0.000 0.536 50 I N 0.000 120.652 120.570 0.136 0.000 2.530 50 I HA -0.146 4.017 4.170 -0.013 0.000 0.257 50 I C 1.128 177.301 176.117 0.095 0.000 1.179 50 I CA 1.588 62.976 61.300 0.147 0.000 1.440 50 I CB -0.112 37.972 38.000 0.140 0.000 1.087 50 I HN 0.628 nan 8.210 nan 0.000 0.440 51 D N 0.531 120.974 120.400 0.071 0.000 2.350 51 D HA 0.116 4.749 4.640 -0.013 0.000 0.213 51 D C 1.515 177.846 176.300 0.052 0.000 1.031 51 D CA 1.038 55.069 54.000 0.053 0.000 0.861 51 D CB 0.610 41.433 40.800 0.039 0.000 0.926 51 D HN 0.548 nan 8.370 nan 0.000 0.520 52 G N 1.960 110.796 108.800 0.061 0.000 2.159 52 G HA2 -0.252 3.700 3.960 -0.013 0.000 0.227 52 G HA3 -0.252 3.700 3.960 -0.013 0.000 0.227 52 G C 0.137 175.067 174.900 0.049 0.000 0.986 52 G CA 0.007 45.140 45.100 0.055 0.000 0.651 52 G HN 0.386 nan 8.290 nan 0.000 0.523 53 E N 0.720 120.950 120.200 0.050 0.000 2.289 53 E HA 0.463 4.806 4.350 -0.013 0.000 0.278 53 E C 0.110 176.740 176.600 0.050 0.000 1.032 53 E CA -0.586 55.841 56.400 0.044 0.000 0.854 53 E CB 1.017 30.742 29.700 0.041 0.000 1.046 53 E HN 0.096 nan 8.360 nan 0.000 0.409 54 V N 7.243 127.182 119.914 0.043 0.000 2.432 54 V HA 0.255 4.367 4.120 -0.013 0.000 0.271 54 V C 0.412 176.527 176.094 0.035 0.000 1.046 54 V CA -0.105 62.222 62.300 0.044 0.000 0.945 54 V CB 0.095 31.941 31.823 0.037 0.000 0.992 54 V HN 0.557 nan 8.190 nan 0.000 0.471 55 I N 2.791 123.385 120.570 0.040 0.000 3.108 55 I HA 0.998 5.161 4.170 -0.013 0.000 0.312 55 I C -0.003 176.107 176.117 -0.011 0.000 1.095 55 I CA -0.514 60.798 61.300 0.020 0.000 1.000 55 I CB 2.543 40.563 38.000 0.034 0.000 1.229 55 I HN 0.579 nan 8.210 nan 0.000 0.454 56 S N 2.071 117.736 115.700 -0.058 0.000 2.851 56 S HA 0.523 4.985 4.470 -0.013 0.000 0.313 56 S C 0.615 175.125 174.600 -0.149 0.000 1.163 56 S CA -0.919 57.175 58.200 -0.176 0.000 0.850 56 S CB 1.148 64.226 63.200 -0.204 0.000 1.245 56 S HN 0.781 nan 8.310 nan 0.000 0.558 57 L N 1.378 122.458 121.223 -0.238 0.000 2.079 57 L HA -0.136 4.196 4.340 -0.013 0.000 0.210 57 L C 2.478 179.322 176.870 -0.043 0.000 1.081 57 L CA 1.280 56.059 54.840 -0.101 0.000 0.752 57 L CB -0.802 41.200 42.059 -0.094 0.000 0.896 57 L HN 0.681 nan 8.230 nan 0.000 0.433 58 N N 0.354 119.020 118.700 -0.056 0.000 2.192 58 N HA -0.230 4.503 4.740 -0.013 0.000 0.188 58 N C 1.596 177.100 175.510 -0.011 0.000 1.013 58 N CA 1.817 54.851 53.050 -0.027 0.000 0.863 58 N CB -0.505 37.964 38.487 -0.030 0.000 0.990 58 N HN 0.583 nan 8.380 nan 0.000 0.430 59 N N 0.947 119.641 118.700 -0.011 0.000 2.467 59 N HA 0.101 4.833 4.740 -0.013 0.000 0.184 59 N C 0.540 176.062 175.510 0.019 0.000 1.106 59 N CA 0.320 53.374 53.050 0.006 0.000 0.892 59 N CB 0.133 38.624 38.487 0.007 0.000 0.969 59 N HN -0.091 nan 8.380 nan 0.000 0.454 60 V N 0.143 120.070 119.914 0.021 0.000 2.439 60 V HA 0.558 4.671 4.120 -0.013 0.000 0.282 60 V C 1.827 177.941 176.094 0.033 0.000 1.039 60 V CA -0.377 61.944 62.300 0.035 0.000 0.913 60 V CB 1.146 32.996 31.823 0.046 0.000 0.983 60 V HN 0.348 nan 8.190 nan 0.000 0.460 61 G N 3.333 112.156 108.800 0.040 0.000 2.403 61 G HA2 0.076 4.029 3.960 -0.013 0.000 0.216 61 G HA3 0.076 4.029 3.960 -0.013 0.000 0.216 61 G C 0.870 175.792 174.900 0.036 0.000 1.154 61 G CA 0.579 45.701 45.100 0.037 0.000 0.784 61 G HN 0.899 nan 8.290 nan 0.000 0.538 62 G N -0.293 108.531 108.800 0.039 0.000 2.631 62 G HA2 0.297 4.249 3.960 -0.013 0.000 0.271 62 G HA3 0.297 4.249 3.960 -0.013 0.000 0.271 62 G C 0.255 175.172 174.900 0.029 0.000 1.302 62 G CA 0.028 45.150 45.100 0.037 0.000 1.002 62 G HN 0.048 nan 8.290 nan 0.000 0.519 63 D N -1.642 118.772 120.400 0.024 0.000 2.271 63 D HA 0.059 4.691 4.640 -0.013 0.000 0.206 63 D C 0.663 176.968 176.300 0.008 0.000 0.967 63 D CA 0.609 54.619 54.000 0.016 0.000 0.867 63 D CB 0.565 41.372 40.800 0.011 0.000 0.960 63 D HN 0.027 nan 8.370 nan 0.000 0.509 64 V N 1.399 121.313 119.914 -0.000 0.000 2.531 64 V HA 0.311 4.423 4.120 -0.013 0.000 0.301 64 V C -0.200 175.888 176.094 -0.010 0.000 1.034 64 V CA -0.791 61.499 62.300 -0.016 0.000 0.865 64 V CB 2.555 34.345 31.823 -0.056 0.000 0.995 64 V HN -0.290 nan 8.190 nan 0.000 0.424 65 V N 6.381 126.296 119.914 0.002 0.000 2.370 65 V HA 0.509 4.621 4.120 -0.013 0.000 0.283 65 V C -0.153 175.923 176.094 -0.031 0.000 1.023 65 V CA -0.384 61.917 62.300 0.003 0.000 0.857 65 V CB 1.718 33.574 31.823 0.054 0.000 0.985 65 V HN 0.676 nan 8.190 nan 0.000 0.443 66 I N 6.038 126.564 120.570 -0.073 0.000 2.330 66 I HA 0.380 4.543 4.170 -0.013 0.000 0.289 66 I C -0.420 175.629 176.117 -0.115 0.000 1.001 66 I CA -0.391 60.848 61.300 -0.101 0.000 1.193 66 I CB 1.349 39.255 38.000 -0.155 0.000 1.345 66 I HN 0.346 nan 8.210 nan 0.000 0.461 67 L N 5.973 127.122 121.223 -0.124 0.000 2.260 67 L HA 0.244 4.577 4.340 -0.013 0.000 0.289 67 L C -0.888 175.942 176.870 -0.067 0.000 1.057 67 L CA -0.224 54.486 54.840 -0.217 0.000 0.811 67 L CB 0.709 42.527 42.059 -0.402 0.000 1.184 67 L HN 0.611 nan 8.230 nan 0.000 0.429 68 W N 6.084 127.189 121.300 -0.325 0.000 2.296 68 W HA 0.434 5.088 4.660 -0.011 0.000 0.316 68 W C -1.332 175.086 176.519 -0.169 0.000 1.022 68 W CA -1.673 55.575 57.345 -0.161 0.000 1.324 68 W CB 0.675 30.030 29.460 -0.174 0.000 1.227 68 W HN 0.154 nan 8.180 nan 0.000 0.409 69 F N 8.617 128.614 119.950 0.077 0.000 2.424 69 F HA 0.401 4.920 4.527 -0.012 0.000 0.356 69 F C 0.579 176.307 175.800 -0.119 0.000 1.110 69 F CA -0.321 57.706 58.000 0.045 0.000 1.161 69 F CB 0.601 39.686 39.000 0.142 0.000 1.115 69 F HN 0.247 nan 8.300 nan 0.000 0.507 70 M N 2.512 121.960 119.600 -0.252 0.000 3.213 70 M HA 0.949 5.422 4.480 -0.013 0.000 0.278 70 M C -1.631 174.198 176.300 -0.784 0.000 1.332 70 M CA -1.339 53.559 55.300 -0.671 0.000 0.810 70 M CB 1.520 33.263 32.600 -1.428 0.000 1.676 70 M HN 0.342 nan 8.290 nan 0.000 0.463 71 A N -0.311 121.954 122.820 -0.925 0.000 2.549 71 A HA 0.885 5.198 4.320 -0.013 0.000 0.297 71 A C 0.285 177.273 177.584 -0.994 0.000 1.061 71 A CA -0.418 51.044 52.037 -0.959 0.000 0.690 71 A CB 1.190 19.409 19.000 -1.302 0.000 1.287 71 A HN 1.640 nan 8.150 nan 0.000 0.402 72 A N 0.930 123.352 122.820 -0.663 0.000 2.015 72 A HA 0.004 4.316 4.320 -0.013 0.000 0.219 72 A C 1.478 178.871 177.584 -0.318 0.000 1.163 72 A CA 1.709 53.428 52.037 -0.529 0.000 0.646 72 A CB -0.572 18.401 19.000 -0.044 0.000 0.806 72 A HN 1.438 nan 8.150 nan 0.000 0.448 73 W N -1.362 119.734 121.300 -0.340 0.000 3.290 73 W HA 0.238 4.891 4.660 -0.012 0.000 0.287 73 W C 0.503 176.880 176.519 -0.237 0.000 1.288 73 W CA -0.364 56.840 57.345 -0.235 0.000 1.725 73 W CB -1.645 27.652 29.460 -0.272 0.000 1.103 73 W HN 0.304 nan 8.180 nan 0.000 0.670 74 C N 5.882 124.632 119.300 -0.917 0.000 2.638 74 C HA 0.105 4.557 4.460 -0.013 0.000 0.410 74 C C -0.143 174.692 174.990 -0.259 0.000 1.404 74 C CA -1.189 57.348 59.018 -0.801 0.000 1.651 74 C CB 0.313 27.565 27.740 -0.814 0.000 2.495 74 C HN 0.041 nan 8.230 nan 0.000 0.606 75 P HA -0.136 nan 4.420 nan 0.000 0.215 75 P C 1.827 179.148 177.300 0.035 0.000 1.157 75 P CA 2.519 65.621 63.100 0.004 0.000 0.868 75 P CB -0.052 31.667 31.700 0.031 0.000 0.788 76 S N -2.072 113.651 115.700 0.038 0.000 2.481 76 S HA -0.118 4.345 4.470 -0.013 0.000 0.231 76 S C 1.928 176.653 174.600 0.209 0.000 0.996 76 S CA 0.941 59.212 58.200 0.119 0.000 0.942 76 S CB -1.712 61.558 63.200 0.116 0.000 0.768 76 S HN 0.140 nan 8.310 nan 0.000 0.520 77 C N 1.186 120.610 119.300 0.206 0.000 2.432 77 C HA 0.107 4.560 4.460 -0.013 0.000 0.280 77 C C 2.653 177.995 174.990 0.586 0.000 1.353 77 C CA 0.328 59.624 59.018 0.465 0.000 1.766 77 C CB -1.400 26.483 27.740 0.238 0.000 1.924 77 C HN 0.540 nan 8.230 nan 0.000 0.509 78 V N 0.045 120.161 119.914 0.337 0.000 2.295 78 V HA -0.263 3.849 4.120 -0.013 0.000 0.246 78 V C 2.143 178.274 176.094 0.062 0.000 1.049 78 V CA 2.374 64.692 62.300 0.030 0.000 1.024 78 V CB -0.930 30.703 31.823 -0.316 0.000 0.648 78 V HN 0.596 nan 8.190 nan 0.000 0.447 79 Y N 0.148 120.456 120.300 0.012 0.000 2.181 79 Y HA -0.268 4.274 4.550 -0.014 0.000 0.288 79 Y C 2.442 178.334 175.900 -0.014 0.000 1.146 79 Y CA 2.184 60.282 58.100 -0.004 0.000 1.164 79 Y CB -0.334 38.124 38.460 -0.004 0.000 0.982 79 Y HN 0.253 nan 8.280 nan 0.000 0.515 80 M N 0.756 120.272 119.600 -0.139 0.000 2.149 80 M HA -0.120 4.352 4.480 -0.013 0.000 0.261 80 M C 2.214 178.208 176.300 -0.509 0.000 1.064 80 M CA 2.041 57.102 55.300 -0.400 0.000 1.102 80 M CB -0.977 31.452 32.600 -0.285 0.000 1.369 80 M HN 0.328 nan 8.290 nan 0.000 0.408 81 A N -0.433 122.275 122.820 -0.188 0.000 1.933 81 A HA -0.222 4.090 4.320 -0.013 0.000 0.218 81 A C 2.087 179.676 177.584 0.008 0.000 1.175 81 A CA 2.061 54.115 52.037 0.028 0.000 0.628 81 A CB -1.253 17.971 19.000 0.374 0.000 0.814 81 A HN 0.681 nan 8.150 nan 0.000 0.444 82 D N 0.195 120.540 120.400 -0.091 0.000 2.104 82 D HA -0.172 4.461 4.640 -0.013 0.000 0.194 82 D C 1.934 178.133 176.300 -0.168 0.000 0.994 82 D CA 1.553 55.490 54.000 -0.105 0.000 0.830 82 D CB -0.120 40.622 40.800 -0.096 0.000 0.959 82 D HN 0.466 nan 8.370 nan 0.000 0.452 83 L N 0.310 121.322 121.223 -0.352 0.000 2.017 83 L HA -0.160 4.172 4.340 -0.013 0.000 0.208 83 L C 2.877 179.640 176.870 -0.177 0.000 1.073 83 L CA 0.668 55.321 54.840 -0.311 0.000 0.745 83 L CB -0.512 41.272 42.059 -0.459 0.000 0.894 83 L HN 0.118 nan 8.230 nan 0.000 0.432 84 L N -0.494 120.611 121.223 -0.197 0.000 2.131 84 L HA -0.216 4.117 4.340 -0.013 0.000 0.210 84 L C 2.244 179.250 176.870 0.227 0.000 1.092 84 L CA 0.879 55.667 54.840 -0.086 0.000 0.759 84 L CB -0.640 41.209 42.059 -0.351 0.000 0.903 84 L HN 0.281 nan 8.230 nan 0.000 0.435 85 D N 0.280 120.833 120.400 0.255 0.000 2.097 85 D HA -0.161 4.471 4.640 -0.013 0.000 0.195 85 D C 2.367 178.718 176.300 0.085 0.000 0.989 85 D CA 1.267 55.373 54.000 0.177 0.000 0.827 85 D CB -0.067 40.752 40.800 0.033 0.000 0.966 85 D HN 0.242 nan 8.370 nan 0.000 0.456 86 R N -0.027 120.492 120.500 0.031 0.000 2.075 86 R HA 0.037 4.370 4.340 -0.013 0.000 0.232 86 R C 2.560 178.874 176.300 0.023 0.000 1.126 86 R CA 0.524 56.627 56.100 0.004 0.000 0.963 86 R CB -0.271 30.017 30.300 -0.020 0.000 0.858 86 R HN 0.181 nan 8.270 nan 0.000 0.435 87 L N -0.249 121.007 121.223 0.054 0.000 2.093 87 L HA -0.142 4.191 4.340 -0.013 0.000 0.208 87 L C 2.213 179.183 176.870 0.167 0.000 1.085 87 L CA 1.238 56.158 54.840 0.133 0.000 0.755 87 L CB -0.544 41.572 42.059 0.095 0.000 0.904 87 L HN 0.222 nan 8.230 nan 0.000 0.435 88 T N -0.997 113.651 114.554 0.157 0.000 2.684 88 T HA -0.225 4.117 4.350 -0.013 0.000 0.267 88 T C 1.853 176.618 174.700 0.109 0.000 1.036 88 T CA 1.336 63.548 62.100 0.187 0.000 1.148 88 T CB -0.129 68.939 68.868 0.332 0.000 0.863 88 T HN 0.300 nan 8.240 nan 0.000 0.436 89 E N 0.805 121.039 120.200 0.056 0.000 2.106 89 E HA -0.123 4.220 4.350 -0.013 0.000 0.192 89 E C 2.266 178.832 176.600 -0.057 0.000 0.984 89 E CA 0.992 57.390 56.400 -0.002 0.000 0.806 89 E CB -0.057 29.630 29.700 -0.022 0.000 0.750 89 E HN 0.411 nan 8.360 nan 0.000 0.458 90 K N -0.721 119.611 120.400 -0.113 0.000 2.062 90 K HA -0.101 4.211 4.320 -0.013 0.000 0.205 90 K C -0.066 176.261 176.600 -0.454 0.000 1.051 90 K CA 0.816 56.903 56.287 -0.334 0.000 0.941 90 K CB 0.147 32.355 32.500 -0.485 0.000 0.719 90 K HN -0.029 nan 8.250 nan 0.000 0.440 91 Y N 1.246 121.549 120.300 0.004 0.000 2.464 91 Y HA 0.241 4.787 4.550 -0.005 0.000 0.326 91 Y C 0.606 176.515 175.900 0.015 0.000 0.969 91 Y CA -0.932 57.170 58.100 0.004 0.000 1.270 91 Y CB 1.280 39.737 38.460 -0.005 0.000 1.103 91 Y HN 0.038 nan 8.280 nan 0.000 0.491 92 R N -0.211 120.366 120.500 0.128 0.000 2.241 92 R HA -0.067 4.266 4.340 -0.013 0.000 0.224 92 R C 0.365 176.722 176.300 0.096 0.000 1.101 92 R CA 1.353 57.508 56.100 0.092 0.000 0.995 92 R CB 0.170 30.504 30.300 0.056 0.000 0.870 92 R HN 0.374 nan 8.270 nan 0.000 0.463 93 E N 0.960 121.228 120.200 0.112 0.000 2.489 93 E HA 0.151 4.494 4.350 -0.013 0.000 0.193 93 E C 0.285 176.919 176.600 0.057 0.000 1.057 93 E CA 0.132 56.577 56.400 0.074 0.000 0.866 93 E CB 0.168 29.904 29.700 0.060 0.000 0.916 93 E HN 0.422 nan 8.360 nan 0.000 0.500 94 I N 1.180 121.796 120.570 0.076 0.000 2.395 94 I HA 0.043 4.205 4.170 -0.013 0.000 0.289 94 I C 0.169 176.315 176.117 0.048 0.000 1.023 94 I CA -0.026 61.298 61.300 0.040 0.000 1.350 94 I CB 1.109 39.134 38.000 0.042 0.000 1.409 94 I HN -0.277 nan 8.210 nan 0.000 0.507 95 S N 5.242 120.952 115.700 0.016 0.000 2.530 95 S HA 0.409 4.871 4.470 -0.013 0.000 0.322 95 S C -0.322 174.239 174.600 -0.065 0.000 1.085 95 S CA -0.604 57.608 58.200 0.019 0.000 1.096 95 S CB 1.574 64.797 63.200 0.038 0.000 0.988 95 S HN 0.269 nan 8.310 nan 0.000 0.466 96 V N 5.182 124.993 119.914 -0.172 0.000 2.465 96 V HA 0.398 4.510 4.120 -0.013 0.000 0.279 96 V C -0.126 175.816 176.094 -0.253 0.000 1.045 96 V CA -0.362 61.687 62.300 -0.419 0.000 0.938 96 V CB 0.882 31.994 31.823 -1.185 0.000 0.986 96 V HN 0.757 nan 8.190 nan 0.000 0.467 97 I N 4.553 125.028 120.570 -0.157 0.000 2.354 97 I HA 0.521 4.684 4.170 -0.013 0.000 0.286 97 I C 0.486 176.584 176.117 -0.033 0.000 1.007 97 I CA -0.458 60.814 61.300 -0.047 0.000 1.167 97 I CB 1.495 39.477 38.000 -0.030 0.000 1.320 97 I HN 0.645 nan 8.210 nan 0.000 0.458 98 A N 8.255 131.140 122.820 0.108 0.000 2.347 98 A HA 0.645 4.957 4.320 -0.013 0.000 0.287 98 A C -0.245 177.420 177.584 0.134 0.000 1.199 98 A CA -0.145 52.010 52.037 0.196 0.000 0.851 98 A CB -0.053 19.245 19.000 0.496 0.000 1.118 98 A HN 0.726 nan 8.150 nan 0.000 0.525 99 I N 3.036 123.496 120.570 -0.183 0.000 2.405 99 I HA 0.170 4.333 4.170 -0.013 0.000 0.280 99 I C -0.610 175.308 176.117 -0.332 0.000 1.027 99 I CA -0.501 60.642 61.300 -0.261 0.000 1.161 99 I CB 1.485 39.134 38.000 -0.585 0.000 1.300 99 I HN 0.561 nan 8.210 nan 0.000 0.463 100 D N 6.822 126.890 120.400 -0.554 0.000 2.347 100 D HA 0.110 4.743 4.640 -0.013 0.000 0.235 100 D C 0.315 176.458 176.300 -0.261 0.000 1.149 100 D CA -0.357 53.202 54.000 -0.735 0.000 0.850 100 D CB 0.813 40.661 40.800 -1.586 0.000 1.061 100 D HN 0.433 nan 8.370 nan 0.000 0.487 101 F N 2.017 121.882 119.950 -0.142 0.000 2.664 101 F HA 0.330 4.849 4.527 -0.013 0.000 0.303 101 F C 0.476 176.303 175.800 0.045 0.000 1.092 101 F CA -1.181 56.814 58.000 -0.008 0.000 1.305 101 F CB -0.077 38.978 39.000 0.091 0.000 1.054 101 F HN 0.273 nan 8.300 nan 0.000 0.565 102 W N 5.187 126.237 121.300 -0.417 0.000 1.518 102 W HA 0.289 4.942 4.660 -0.012 0.000 0.426 102 W C -0.496 175.966 176.519 -0.095 0.000 0.675 102 W CA -0.008 57.180 57.345 -0.262 0.000 1.936 102 W CB 0.146 29.476 29.460 -0.218 0.000 1.749 102 W HN 0.131 nan 8.180 nan 0.000 0.247 103 T N -1.566 112.880 114.554 -0.180 0.000 2.942 103 T HA 0.560 4.902 4.350 -0.013 0.000 0.289 103 T C 1.101 175.687 174.700 -0.190 0.000 1.044 103 T CA -0.175 61.853 62.100 -0.120 0.000 1.023 103 T CB 1.866 70.711 68.868 -0.038 0.000 1.123 103 T HN 0.098 nan 8.240 nan 0.000 0.512 104 A N 0.843 123.590 122.820 -0.122 0.000 1.917 104 A HA -0.096 4.216 4.320 -0.013 0.000 0.219 104 A C 2.066 179.579 177.584 -0.117 0.000 1.182 104 A CA 1.966 53.929 52.037 -0.123 0.000 0.633 104 A CB -1.088 17.872 19.000 -0.066 0.000 0.819 104 A HN 0.917 nan 8.150 nan 0.000 0.448 105 E N -0.092 120.061 120.200 -0.079 0.000 2.047 105 E HA 0.018 4.360 4.350 -0.013 0.000 0.191 105 E C 2.281 178.835 176.600 -0.077 0.000 0.987 105 E CA 1.348 57.712 56.400 -0.060 0.000 0.799 105 E CB -0.481 29.202 29.700 -0.028 0.000 0.752 105 E HN 0.577 nan 8.360 nan 0.000 0.449 106 A N 0.661 123.433 122.820 -0.081 0.000 1.898 106 A HA -0.129 4.183 4.320 -0.013 0.000 0.216 106 A C 2.187 179.676 177.584 -0.159 0.000 1.181 106 A CA 1.083 53.077 52.037 -0.072 0.000 0.620 106 A CB -0.659 18.356 19.000 0.024 0.000 0.819 106 A HN 0.180 nan 8.150 nan 0.000 0.442 107 L N -0.647 120.407 121.223 -0.282 0.000 2.046 107 L HA -0.193 4.139 4.340 -0.013 0.000 0.208 107 L C 2.646 179.373 176.870 -0.238 0.000 1.077 107 L CA 1.923 56.530 54.840 -0.388 0.000 0.747 107 L CB -0.533 41.203 42.059 -0.537 0.000 0.896 107 L HN 0.491 nan 8.230 nan 0.000 0.432 108 K N 0.671 120.969 120.400 -0.169 0.000 2.026 108 K HA -0.200 4.112 4.320 -0.013 0.000 0.208 108 K C 2.169 178.711 176.600 -0.096 0.000 1.048 108 K CA 1.480 57.699 56.287 -0.113 0.000 0.929 108 K CB -0.101 32.349 32.500 -0.083 0.000 0.713 108 K HN 0.245 nan 8.250 nan 0.000 0.439 109 A N 1.037 123.802 122.820 -0.092 0.000 1.940 109 A HA -0.115 4.198 4.320 -0.013 0.000 0.219 109 A C 1.974 179.507 177.584 -0.085 0.000 1.176 109 A CA 1.344 53.335 52.037 -0.077 0.000 0.631 109 A CB -0.422 18.537 19.000 -0.069 0.000 0.814 109 A HN 0.361 nan 8.150 nan 0.000 0.446 110 L N -1.462 119.695 121.223 -0.110 0.000 2.592 110 L HA 0.227 4.560 4.340 -0.013 0.000 0.227 110 L C 1.614 178.412 176.870 -0.120 0.000 1.127 110 L CA 0.460 55.233 54.840 -0.113 0.000 0.884 110 L CB -0.073 41.913 42.059 -0.121 0.000 1.065 110 L HN 0.564 nan 8.230 nan 0.000 0.457 111 G N 0.541 109.270 108.800 -0.119 0.000 2.160 111 G HA2 -0.291 3.661 3.960 -0.013 0.000 0.251 111 G HA3 -0.291 3.661 3.960 -0.013 0.000 0.251 111 G C 0.607 175.424 174.900 -0.139 0.000 1.008 111 G CA 0.293 45.336 45.100 -0.096 0.000 0.724 111 G HN 0.355 nan 8.290 nan 0.000 0.514 112 L N 0.585 121.652 121.223 -0.260 0.000 2.628 112 L HA 0.176 4.508 4.340 -0.013 0.000 0.229 112 L C 1.291 178.018 176.870 -0.238 0.000 1.137 112 L CA 0.283 54.850 54.840 -0.455 0.000 0.909 112 L CB -0.136 41.519 42.059 -0.673 0.000 1.137 112 L HN 0.417 nan 8.230 nan 0.000 0.470 113 N N 0.844 119.457 118.700 -0.146 0.000 3.243 113 N HA 0.082 4.815 4.740 -0.013 0.000 0.310 113 N C -0.330 175.188 175.510 0.014 0.000 1.313 113 N CA 0.105 53.105 53.050 -0.083 0.000 1.204 113 N CB 0.129 38.557 38.487 -0.099 0.000 1.483 113 N HN 0.073 nan 8.380 nan 0.000 0.553 114 K N 0.094 120.563 120.400 0.114 0.000 2.443 114 K HA 0.418 4.730 4.320 -0.013 0.000 0.251 114 K C -1.890 174.787 176.600 0.130 0.000 0.972 114 K CA -1.892 54.476 56.287 0.136 0.000 0.833 114 K CB 1.705 34.325 32.500 0.201 0.000 1.317 114 K HN -0.198 nan 8.250 nan 0.000 0.441 115 P HA -0.094 nan 4.420 nan 0.000 0.221 115 P C 1.014 178.290 177.300 -0.040 0.000 1.145 115 P CA 1.009 64.116 63.100 0.010 0.000 0.795 115 P CB 0.243 31.938 31.700 -0.008 0.000 0.775 116 G N -2.788 105.958 108.800 -0.091 0.000 2.679 116 G HA2 -0.098 3.854 3.960 -0.013 0.000 0.212 116 G HA3 -0.098 3.854 3.960 -0.013 0.000 0.212 116 G C -0.101 174.489 174.900 -0.516 0.000 1.137 116 G CA 0.366 45.280 45.100 -0.310 0.000 0.787 116 G HN 0.244 nan 8.290 nan 0.000 0.534 117 Y N -0.532 119.764 120.300 -0.007 0.000 2.524 117 Y HA 0.473 5.016 4.550 -0.013 0.000 0.344 117 Y C -2.147 173.714 175.900 -0.064 0.000 1.012 117 Y CA -2.801 55.301 58.100 0.003 0.000 1.068 117 Y CB 1.449 40.042 38.460 0.221 0.000 1.249 117 Y HN -0.169 nan 8.280 nan 0.000 0.468 118 P HA 0.077 nan 4.420 nan 0.000 0.268 118 P C -2.501 174.912 177.300 0.189 0.000 1.208 118 P CA -0.760 62.207 63.100 -0.222 0.000 0.777 118 P CB 0.029 31.120 31.700 -1.016 0.000 0.875 119 P HA 0.188 nan 4.420 nan 0.000 0.274 119 P C -2.427 175.022 177.300 0.249 0.000 1.260 119 P CA -1.342 61.833 63.100 0.125 0.000 0.793 119 P CB -1.146 30.590 31.700 0.059 0.000 1.048 120 P HA 0.028 nan 4.420 nan 0.000 0.267 120 P C -0.548 176.900 177.300 0.247 0.000 1.200 120 P CA 0.512 63.682 63.100 0.117 0.000 0.772 120 P CB 0.050 31.744 31.700 -0.011 0.000 0.855 121 D N 0.710 121.317 120.400 0.345 0.000 2.424 121 D HA 0.102 4.735 4.640 -0.013 0.000 0.244 121 D C 0.543 176.935 176.300 0.153 0.000 1.134 121 D CA 0.472 54.612 54.000 0.235 0.000 0.881 121 D CB 0.199 41.105 40.800 0.177 0.000 1.191 121 D HN 0.322 nan 8.370 nan 0.000 0.445 122 T N -0.106 114.537 114.554 0.147 0.000 2.882 122 T HA 0.284 4.626 4.350 -0.013 0.000 0.287 122 T C -1.806 172.999 174.700 0.175 0.000 1.014 122 T CA -1.568 60.610 62.100 0.131 0.000 1.049 122 T CB 1.465 70.399 68.868 0.110 0.000 1.001 122 T HN -0.003 nan 8.240 nan 0.000 0.525 123 P HA -0.129 nan 4.420 nan 0.000 0.216 123 P C 1.457 178.870 177.300 0.187 0.000 1.150 123 P CA 1.099 64.329 63.100 0.217 0.000 0.843 123 P CB 0.086 31.876 31.700 0.149 0.000 0.787 124 E N -0.600 119.681 120.200 0.135 0.000 2.058 124 E HA -0.202 4.141 4.350 -0.013 0.000 0.194 124 E C 1.856 178.543 176.600 0.144 0.000 0.997 124 E CA 1.373 57.838 56.400 0.109 0.000 0.801 124 E CB -0.455 29.294 29.700 0.083 0.000 0.746 124 E HN 0.147 nan 8.360 nan 0.000 0.450 125 M N -0.132 119.574 119.600 0.178 0.000 2.117 125 M HA -0.124 4.348 4.480 -0.013 0.000 0.262 125 M C 2.200 178.687 176.300 0.311 0.000 1.065 125 M CA 1.168 56.596 55.300 0.214 0.000 1.114 125 M CB -0.324 32.394 32.600 0.197 0.000 1.361 125 M HN 0.198 nan 8.290 nan 0.000 0.408 126 F N 1.452 121.473 119.950 0.118 0.000 2.102 126 F HA -0.144 4.375 4.527 -0.013 0.000 0.298 126 F C 2.322 178.229 175.800 0.178 0.000 1.105 126 F CA 1.618 59.691 58.000 0.122 0.000 1.239 126 F CB -0.619 38.426 39.000 0.074 0.000 0.991 126 F HN -0.024 nan 8.300 nan 0.000 0.474 127 R N 0.063 120.603 120.500 0.067 0.000 2.091 127 R HA -0.209 4.124 4.340 -0.013 0.000 0.238 127 R C 2.243 178.555 176.300 0.020 0.000 1.136 127 R CA 1.753 57.812 56.100 -0.069 0.000 0.959 127 R CB -0.444 29.829 30.300 -0.046 0.000 0.856 127 R HN 0.111 nan 8.270 nan 0.000 0.437 128 K N 0.641 121.098 120.400 0.095 0.000 2.057 128 K HA -0.147 4.166 4.320 -0.013 0.000 0.207 128 K C 1.681 178.337 176.600 0.093 0.000 1.049 128 K CA 1.310 57.639 56.287 0.071 0.000 0.931 128 K CB -0.461 32.095 32.500 0.094 0.000 0.714 128 K HN 0.085 nan 8.250 nan 0.000 0.440 129 F N 0.611 120.629 119.950 0.114 0.000 2.102 129 F HA -0.146 4.374 4.527 -0.011 0.000 0.298 129 F C 1.631 177.545 175.800 0.191 0.000 1.105 129 F CA 1.401 59.533 58.000 0.220 0.000 1.239 129 F CB -0.080 39.104 39.000 0.306 0.000 0.991 129 F HN -0.047 nan 8.300 nan 0.000 0.474 130 I N 0.815 121.543 120.570 0.263 0.000 2.315 130 I HA -0.222 3.940 4.170 -0.013 0.000 0.248 130 I C 2.723 178.759 176.117 -0.134 0.000 1.117 130 I CA 1.376 62.739 61.300 0.106 0.000 1.404 130 I CB -2.166 35.903 38.000 0.114 0.000 1.071 130 I HN 0.283 nan 8.210 nan 0.000 0.419 131 A N 0.961 123.696 122.820 -0.141 0.000 1.930 131 A HA -0.212 4.100 4.320 -0.013 0.000 0.217 131 A C 2.157 179.571 177.584 -0.284 0.000 1.175 131 A CA 1.932 53.854 52.037 -0.191 0.000 0.627 131 A CB -0.972 17.944 19.000 -0.140 0.000 0.815 131 A HN 0.497 nan 8.150 nan 0.000 0.443 132 N N -2.349 116.106 118.700 -0.409 0.000 2.171 132 N HA -0.098 4.634 4.740 -0.013 0.000 0.184 132 N C 0.980 175.996 175.510 -0.823 0.000 1.021 132 N CA 1.629 54.245 53.050 -0.724 0.000 0.854 132 N CB -0.097 37.694 38.487 -1.161 0.000 0.994 132 N HN 0.616 nan 8.380 nan 0.000 0.426 133 Y N -1.213 118.888 120.300 -0.332 0.000 2.423 133 Y HA 0.390 4.932 4.550 -0.014 0.000 0.257 133 Y C 1.236 176.986 175.900 -0.249 0.000 1.087 133 Y CA -0.458 57.453 58.100 -0.316 0.000 1.258 133 Y CB 0.147 38.317 38.460 -0.483 0.000 1.237 133 Y HN -0.091 nan 8.280 nan 0.000 0.517 134 G N -0.736 107.955 108.800 -0.182 0.000 2.890 134 G HA2 0.295 4.248 3.960 -0.013 0.000 0.189 134 G HA3 0.295 4.248 3.960 -0.013 0.000 0.189 134 G C -1.326 173.091 174.900 -0.804 0.000 1.342 134 G CA -0.269 44.567 45.100 -0.440 0.000 1.026 134 G HN -0.004 nan 8.290 nan 0.000 0.579 135 D N -0.983 118.491 120.400 -1.543 0.000 2.738 135 D HA 0.339 4.972 4.640 -0.013 0.000 0.237 135 D C -1.710 174.097 176.300 -0.821 0.000 1.123 135 D CA -1.615 51.670 54.000 -1.192 0.000 0.856 135 D CB 2.892 42.888 40.800 -1.340 0.000 1.552 135 D HN -0.037 nan 8.370 nan 0.000 0.480 136 P HA -0.082 nan 4.420 nan 0.000 0.223 136 P C 1.222 178.443 177.300 -0.131 0.000 1.151 136 P CA 0.676 63.637 63.100 -0.230 0.000 0.787 136 P CB 0.165 31.766 31.700 -0.164 0.000 0.788 137 S N -2.863 112.762 115.700 -0.125 0.000 2.489 137 S HA -0.057 4.405 4.470 -0.013 0.000 0.228 137 S C 0.624 175.350 174.600 0.211 0.000 0.995 137 S CA -0.268 57.954 58.200 0.038 0.000 0.934 137 S CB -0.895 62.347 63.200 0.070 0.000 0.771 137 S HN -0.023 nan 8.310 nan 0.000 0.522 138 W N 1.956 123.271 121.300 0.026 0.000 2.158 138 W HA 0.462 5.114 4.660 -0.013 0.000 0.339 138 W C 0.422 176.963 176.519 0.036 0.000 1.294 138 W CA -2.434 54.940 57.345 0.048 0.000 1.231 138 W CB -0.262 29.250 29.460 0.086 0.000 1.143 138 W HN 0.091 nan 8.180 nan 0.000 0.571 139 I N 3.809 124.541 120.570 0.271 0.000 2.474 139 I HA 0.122 4.284 4.170 -0.013 0.000 0.287 139 I C 0.385 176.612 176.117 0.185 0.000 1.048 139 I CA -0.156 61.245 61.300 0.169 0.000 1.383 139 I CB 0.316 38.388 38.000 0.120 0.000 1.412 139 I HN 0.069 nan 8.210 nan 0.000 0.531 140 M N 6.134 125.816 119.600 0.137 0.000 2.294 140 M HA 0.535 5.007 4.480 -0.013 0.000 0.335 140 M C -1.075 175.374 176.300 0.248 0.000 1.079 140 M CA -0.624 54.771 55.300 0.158 0.000 0.982 140 M CB 2.215 34.705 32.600 -0.183 0.000 1.651 140 M HN 0.259 nan 8.290 nan 0.000 0.437 141 V N 4.165 124.303 119.914 0.373 0.000 2.789 141 V HA 0.556 4.668 4.120 -0.013 0.000 0.311 141 V C -0.586 175.649 176.094 0.235 0.000 1.073 141 V CA -0.695 61.750 62.300 0.242 0.000 0.921 141 V CB 2.485 34.379 31.823 0.118 0.000 1.009 141 V HN 0.865 nan 8.190 nan 0.000 0.426 142 M N 3.300 123.002 119.600 0.169 0.000 2.294 142 M HA 0.489 4.962 4.480 -0.013 0.000 0.335 142 M C -1.126 175.217 176.300 0.073 0.000 1.079 142 M CA -0.463 54.874 55.300 0.062 0.000 0.982 142 M CB 1.808 34.460 32.600 0.086 0.000 1.651 142 M HN 0.694 nan 8.290 nan 0.000 0.437 143 D N 1.280 121.728 120.400 0.079 0.000 2.185 143 D HA 0.192 4.825 4.640 -0.013 0.000 0.247 143 D C -0.037 176.327 176.300 0.106 0.000 1.027 143 D CA -0.336 53.738 54.000 0.123 0.000 0.861 143 D CB 1.330 42.250 40.800 0.200 0.000 1.202 143 D HN 0.617 nan 8.370 nan 0.000 0.453 144 D N 2.177 122.625 120.400 0.080 0.000 2.325 144 D HA 0.194 4.827 4.640 -0.013 0.000 0.225 144 D C 1.335 177.653 176.300 0.031 0.000 1.096 144 D CA 0.300 54.327 54.000 0.044 0.000 0.844 144 D CB 0.075 40.893 40.800 0.031 0.000 0.925 144 D HN 0.635 nan 8.370 nan 0.000 0.513 145 G N -0.245 108.586 108.800 0.051 0.000 2.254 145 G HA2 -0.354 3.598 3.960 -0.013 0.000 0.225 145 G HA3 -0.354 3.598 3.960 -0.013 0.000 0.225 145 G C 1.428 176.315 174.900 -0.022 0.000 1.003 145 G CA 0.308 45.406 45.100 -0.002 0.000 0.622 145 G HN 0.303 nan 8.290 nan 0.000 0.507 146 S N 0.365 116.076 115.700 0.017 0.000 2.359 146 S HA -0.024 4.438 4.470 -0.013 0.000 0.224 146 S C 2.301 176.922 174.600 0.034 0.000 1.035 146 S CA 1.634 59.846 58.200 0.021 0.000 1.018 146 S CB -0.243 62.989 63.200 0.053 0.000 0.876 146 S HN 0.478 nan 8.310 nan 0.000 0.448 147 L N 0.723 122.017 121.223 0.118 0.000 2.179 147 L HA 0.018 4.351 4.340 -0.013 0.000 0.208 147 L C 2.266 179.189 176.870 0.087 0.000 1.096 147 L CA 0.361 55.352 54.840 0.253 0.000 0.779 147 L CB -0.502 41.832 42.059 0.458 0.000 0.922 147 L HN 0.159 nan 8.230 nan 0.000 0.443 148 V N 0.305 120.154 119.914 -0.110 0.000 2.287 148 V HA -0.340 3.772 4.120 -0.013 0.000 0.248 148 V C 2.524 178.399 176.094 -0.365 0.000 1.053 148 V CA 2.253 64.275 62.300 -0.464 0.000 1.027 148 V CB -0.401 31.104 31.823 -0.530 0.000 0.646 148 V HN 0.537 nan 8.190 nan 0.000 0.447 149 E N 0.143 120.210 120.200 -0.223 0.000 2.047 149 E HA -0.297 4.046 4.350 -0.013 0.000 0.191 149 E C 2.232 178.702 176.600 -0.217 0.000 0.987 149 E CA 1.565 57.846 56.400 -0.197 0.000 0.799 149 E CB -0.067 29.552 29.700 -0.134 0.000 0.752 149 E HN 0.468 nan 8.360 nan 0.000 0.449 150 K N -0.021 120.253 120.400 -0.210 0.000 2.032 150 K HA -0.147 4.165 4.320 -0.013 0.000 0.209 150 K C 1.252 177.523 176.600 -0.548 0.000 1.048 150 K CA 1.590 57.658 56.287 -0.364 0.000 0.927 150 K CB -0.294 31.969 32.500 -0.395 0.000 0.712 150 K HN 0.133 nan 8.250 nan 0.000 0.441 151 F N 1.118 120.912 119.950 -0.261 0.000 2.660 151 F HA 0.240 4.760 4.527 -0.012 0.000 0.302 151 F C -0.094 175.485 175.800 -0.367 0.000 1.103 151 F CA -0.297 57.533 58.000 -0.283 0.000 1.340 151 F CB -0.042 38.783 39.000 -0.292 0.000 1.048 151 F HN 0.055 nan 8.300 nan 0.000 0.551 152 N N 0.158 118.688 118.700 -0.283 0.000 2.725 152 N HA -0.169 4.564 4.740 -0.013 0.000 0.251 152 N C -0.548 174.627 175.510 -0.558 0.000 1.031 152 N CA 0.316 53.175 53.050 -0.318 0.000 0.720 152 N CB -1.734 36.639 38.487 -0.190 0.000 0.930 152 N HN 0.020 nan 8.380 nan 0.000 0.543 153 V N 0.820 120.260 119.914 -0.791 0.000 2.521 153 V HA 0.011 4.123 4.120 -0.013 0.000 0.286 153 V C 1.816 177.355 176.094 -0.927 0.000 1.034 153 V CA 0.340 61.860 62.300 -1.301 0.000 1.045 153 V CB 1.059 32.079 31.823 -1.338 0.000 0.974 153 V HN 0.276 nan 8.190 nan 0.000 0.480 154 R N 2.516 122.404 120.500 -1.019 0.000 2.334 154 R HA 0.217 4.549 4.340 -0.013 0.000 0.212 154 R C 0.472 176.707 176.300 -0.109 0.000 0.897 154 R CA 0.513 56.393 56.100 -0.367 0.000 1.056 154 R CB 0.566 30.779 30.300 -0.145 0.000 1.046 154 R HN 0.839 nan 8.270 nan 0.000 0.513 155 S N -0.825 114.843 115.700 -0.053 0.000 2.655 155 S HA 0.182 4.644 4.470 -0.013 0.000 0.266 155 S C 0.256 175.033 174.600 0.296 0.000 1.149 155 S CA -1.013 57.276 58.200 0.149 0.000 0.818 155 S CB 0.518 63.832 63.200 0.191 0.000 1.130 155 S HN 0.184 nan 8.310 nan 0.000 0.476 156 I N -1.800 118.911 120.570 0.235 0.000 3.749 156 I HA 0.492 4.654 4.170 -0.013 0.000 0.314 156 I C -0.015 176.133 176.117 0.052 0.000 1.267 156 I CA 0.354 61.727 61.300 0.122 0.000 1.169 156 I CB -0.337 37.448 38.000 -0.358 0.000 1.009 156 I HN 0.480 nan 8.210 nan 0.000 0.444 157 D N 0.961 121.498 120.400 0.228 0.000 2.586 157 D HA 0.227 4.859 4.640 -0.013 0.000 0.254 157 D C -1.762 174.813 176.300 0.458 0.000 1.248 157 D CA -0.270 53.940 54.000 0.351 0.000 0.843 157 D CB 0.620 41.585 40.800 0.276 0.000 1.332 157 D HN 0.281 nan 8.370 nan 0.000 0.523 158 Y N 2.921 123.455 120.300 0.389 0.000 2.442 158 Y HA 0.572 5.114 4.550 -0.012 0.000 0.344 158 Y C -1.328 174.832 175.900 0.434 0.000 0.976 158 Y CA -0.940 57.346 58.100 0.311 0.000 1.040 158 Y CB 1.250 39.799 38.460 0.149 0.000 1.228 158 Y HN 0.110 nan 8.280 nan 0.000 0.451 159 I N 6.905 127.412 120.570 -0.105 0.000 2.465 159 I HA 0.394 4.557 4.170 -0.013 0.000 0.291 159 I C -1.128 174.926 176.117 -0.105 0.000 1.014 159 I CA -0.866 60.461 61.300 0.045 0.000 1.093 159 I CB 1.620 39.649 38.000 0.048 0.000 1.267 159 I HN 0.352 nan 8.210 nan 0.000 0.431 160 V N 7.441 127.378 119.914 0.038 0.000 2.409 160 V HA 0.494 4.606 4.120 -0.013 0.000 0.291 160 V C 0.066 176.154 176.094 -0.010 0.000 1.020 160 V CA -0.535 61.757 62.300 -0.014 0.000 0.848 160 V CB 2.169 33.950 31.823 -0.070 0.000 0.990 160 V HN 0.426 nan 8.190 nan 0.000 0.430 161 I N 5.745 126.339 120.570 0.040 0.000 2.354 161 I HA 0.557 4.719 4.170 -0.013 0.000 0.292 161 I C -0.185 175.951 176.117 0.032 0.000 0.989 161 I CA -0.171 61.141 61.300 0.021 0.000 1.188 161 I CB 1.603 39.619 38.000 0.027 0.000 1.342 161 I HN 0.465 nan 8.210 nan 0.000 0.457 162 M N 4.885 124.503 119.600 0.029 0.000 2.591 162 M HA 0.331 4.804 4.480 -0.013 0.000 0.306 162 M C -1.064 175.265 176.300 0.050 0.000 1.190 162 M CA -0.827 54.511 55.300 0.062 0.000 0.889 162 M CB 2.525 35.193 32.600 0.113 0.000 1.728 162 M HN 0.570 nan 8.290 nan 0.000 0.458 163 D N 0.959 121.392 120.400 0.053 0.000 2.478 163 D HA 0.266 4.898 4.640 -0.013 0.000 0.263 163 D C 0.262 176.597 176.300 0.058 0.000 1.153 163 D CA -0.470 53.554 54.000 0.041 0.000 1.038 163 D CB 0.701 41.517 40.800 0.027 0.000 1.120 163 D HN 0.251 nan 8.370 nan 0.000 0.564 164 K N -0.504 119.922 120.400 0.044 0.000 2.365 164 K HA 0.045 4.358 4.320 -0.013 0.000 0.199 164 K C 1.370 177.998 176.600 0.047 0.000 1.045 164 K CA 0.365 56.679 56.287 0.045 0.000 0.962 164 K CB -0.244 32.274 32.500 0.030 0.000 0.759 164 K HN 0.334 nan 8.250 nan 0.000 0.469 165 S N 0.684 116.412 115.700 0.047 0.000 2.603 165 S HA 0.011 4.473 4.470 -0.013 0.000 0.220 165 S C 0.521 175.163 174.600 0.070 0.000 0.967 165 S CA 0.121 58.350 58.200 0.047 0.000 0.920 165 S CB 0.010 63.231 63.200 0.036 0.000 0.773 165 S HN 0.198 nan 8.310 nan 0.000 0.529 166 S N 1.619 117.378 115.700 0.098 0.000 3.382 166 S HA -0.135 4.328 4.470 -0.013 0.000 0.293 166 S C -0.109 174.565 174.600 0.122 0.000 1.262 166 S CA 0.090 58.379 58.200 0.148 0.000 0.969 166 S CB -1.571 61.734 63.200 0.176 0.000 1.136 166 S HN 0.620 nan 8.310 nan 0.000 0.635 167 N N 1.362 120.113 118.700 0.085 0.000 2.492 167 N HA 0.206 4.939 4.740 -0.013 0.000 0.262 167 N C -0.000 175.556 175.510 0.077 0.000 1.202 167 N CA 0.139 53.231 53.050 0.069 0.000 0.926 167 N CB 0.735 39.250 38.487 0.047 0.000 1.078 167 N HN 0.172 nan 8.380 nan 0.000 0.454 168 V N 3.830 123.788 119.914 0.074 0.000 2.385 168 V HA 0.069 4.181 4.120 -0.013 0.000 0.269 168 V C 1.220 177.345 176.094 0.052 0.000 1.043 168 V CA -0.392 61.950 62.300 0.071 0.000 0.906 168 V CB 1.161 33.029 31.823 0.075 0.000 0.995 168 V HN 0.487 nan 8.190 nan 0.000 0.467 169 L N 5.172 126.430 121.223 0.058 0.000 2.416 169 L HA 0.322 4.655 4.340 -0.013 0.000 0.216 169 L C 0.041 176.990 176.870 0.131 0.000 1.098 169 L CA 0.908 55.787 54.840 0.065 0.000 0.840 169 L CB -0.752 41.331 42.059 0.040 0.000 0.981 169 L HN 0.731 nan 8.230 nan 0.000 0.462 170 Y N -0.927 119.352 120.300 -0.036 0.000 2.521 170 Y HA 0.589 5.132 4.550 -0.011 0.000 0.326 170 Y C -1.632 174.224 175.900 -0.073 0.000 1.176 170 Y CA -1.241 56.825 58.100 -0.056 0.000 1.079 170 Y CB 1.011 39.422 38.460 -0.081 0.000 1.341 170 Y HN -0.183 nan 8.280 nan 0.000 0.456 171 A N 3.401 125.707 122.820 -0.857 0.000 2.408 171 A HA 0.932 5.244 4.320 -0.013 0.000 0.295 171 A C -0.696 176.218 177.584 -1.118 0.000 1.040 171 A CA -0.041 51.545 52.037 -0.751 0.000 0.707 171 A CB 1.219 20.088 19.000 -0.219 0.000 1.235 171 A HN 1.791 nan 8.150 nan 0.000 0.418 172 G N 0.028 108.112 108.800 -1.193 0.000 2.466 172 G HA2 0.538 4.491 3.960 -0.013 0.000 0.291 172 G HA3 0.538 4.491 3.960 -0.013 0.000 0.291 172 G C -0.822 173.808 174.900 -0.451 0.000 1.460 172 G CA -0.349 44.343 45.100 -0.680 0.000 0.791 172 G HN 0.740 nan 8.290 nan 0.000 0.505 173 T N 1.659 116.232 114.554 0.032 0.000 2.884 173 T HA 0.444 4.786 4.350 -0.013 0.000 0.298 173 T C 1.130 175.924 174.700 0.156 0.000 0.998 173 T CA 1.105 63.324 62.100 0.197 0.000 1.124 173 T CB 0.750 69.778 68.868 0.267 0.000 0.931 173 T HN 2.067 nan 8.240 nan 0.000 0.531 174 T N 1.983 116.633 114.554 0.161 0.000 3.361 174 T HA -0.131 4.211 4.350 -0.013 0.000 0.417 174 T C -1.999 172.756 174.700 0.092 0.000 0.769 174 T CA -0.673 61.506 62.100 0.132 0.000 2.085 174 T CB -1.743 67.209 68.868 0.140 0.000 1.689 174 T HN 0.477 nan 8.240 nan 0.000 0.639 175 P HA 0.362 nan 4.420 nan 0.000 0.272 175 P C 0.601 177.860 177.300 -0.069 0.000 1.223 175 P CA -0.259 62.797 63.100 -0.073 0.000 0.784 175 P CB 0.929 32.391 31.700 -0.398 0.000 0.923 176 S N 1.607 117.272 115.700 -0.057 0.000 2.624 176 S HA 0.063 4.525 4.470 -0.013 0.000 0.263 176 S C 1.278 175.842 174.600 -0.060 0.000 1.287 176 S CA -0.629 57.569 58.200 -0.003 0.000 0.990 176 S CB 0.167 63.370 63.200 0.006 0.000 0.950 176 S HN 0.363 nan 8.310 nan 0.000 0.561 177 L N 2.238 123.457 121.223 -0.006 0.000 2.042 177 L HA 0.107 4.440 4.340 -0.013 0.000 0.210 177 L C 2.388 179.226 176.870 -0.055 0.000 1.076 177 L CA 2.517 57.331 54.840 -0.045 0.000 0.749 177 L CB -1.627 40.435 42.059 0.004 0.000 0.893 177 L HN 0.987 nan 8.230 nan 0.000 0.432 178 G N -1.134 107.646 108.800 -0.034 0.000 2.440 178 G HA2 -0.273 3.679 3.960 -0.013 0.000 0.218 178 G HA3 -0.273 3.679 3.960 -0.013 0.000 0.218 178 G C 1.424 176.279 174.900 -0.076 0.000 1.154 178 G CA 0.906 45.983 45.100 -0.038 0.000 0.767 178 G HN 0.570 nan 8.290 nan 0.000 0.552 179 E N 0.093 120.223 120.200 -0.117 0.000 2.047 179 E HA -0.040 4.303 4.350 -0.013 0.000 0.191 179 E C 2.625 179.071 176.600 -0.257 0.000 0.987 179 E CA 0.599 56.884 56.400 -0.191 0.000 0.799 179 E CB -0.217 29.322 29.700 -0.269 0.000 0.752 179 E HN 0.398 nan 8.360 nan 0.000 0.449 180 L N 1.221 122.283 121.223 -0.268 0.000 2.017 180 L HA -0.195 4.137 4.340 -0.013 0.000 0.208 180 L C 2.584 179.347 176.870 -0.179 0.000 1.073 180 L CA 1.028 55.712 54.840 -0.261 0.000 0.745 180 L CB -0.430 41.489 42.059 -0.234 0.000 0.894 180 L HN 0.086 nan 8.230 nan 0.000 0.432 181 E N 0.084 120.215 120.200 -0.114 0.000 2.058 181 E HA -0.201 4.141 4.350 -0.013 0.000 0.194 181 E C 2.370 178.917 176.600 -0.089 0.000 0.997 181 E CA 1.679 58.041 56.400 -0.064 0.000 0.801 181 E CB -0.203 29.498 29.700 0.001 0.000 0.746 181 E HN 0.385 nan 8.360 nan 0.000 0.450 182 S N 0.502 116.153 115.700 -0.081 0.000 2.374 182 S HA -0.142 4.320 4.470 -0.013 0.000 0.227 182 S C 2.256 176.806 174.600 -0.084 0.000 1.037 182 S CA 1.224 59.383 58.200 -0.068 0.000 1.024 182 S CB -0.272 62.894 63.200 -0.057 0.000 0.861 182 S HN 0.062 nan 8.310 nan 0.000 0.456 183 V N 1.770 121.616 119.914 -0.114 0.000 2.295 183 V HA -0.161 3.951 4.120 -0.013 0.000 0.246 183 V C 2.049 178.063 176.094 -0.133 0.000 1.049 183 V CA 1.649 63.887 62.300 -0.103 0.000 1.024 183 V CB -0.637 31.119 31.823 -0.111 0.000 0.648 183 V HN 0.427 nan 8.190 nan 0.000 0.447 184 I N 0.494 120.940 120.570 -0.207 0.000 2.286 184 I HA -0.226 3.937 4.170 -0.013 0.000 0.248 184 I C 2.814 178.750 176.117 -0.302 0.000 1.115 184 I CA 1.971 63.076 61.300 -0.325 0.000 1.392 184 I CB -0.615 37.040 38.000 -0.575 0.000 1.065 184 I HN 0.356 nan 8.210 nan 0.000 0.418 185 K N 0.646 120.920 120.400 -0.211 0.000 2.057 185 K HA -0.151 4.161 4.320 -0.013 0.000 0.206 185 K C 2.219 178.776 176.600 -0.071 0.000 1.050 185 K CA 1.665 57.885 56.287 -0.112 0.000 0.935 185 K CB -1.460 31.014 32.500 -0.043 0.000 0.715 185 K HN 0.555 nan 8.250 nan 0.000 0.439 186 S N -0.495 115.165 115.700 -0.066 0.000 2.419 186 S HA -0.005 4.457 4.470 -0.013 0.000 0.233 186 S C 1.250 175.827 174.600 -0.039 0.000 1.016 186 S CA 1.039 59.215 58.200 -0.040 0.000 0.974 186 S CB -0.547 62.635 63.200 -0.031 0.000 0.786 186 S HN 0.518 nan 8.310 nan 0.000 0.492 187 V N 0.000 119.877 119.914 -0.062 0.000 2.409 187 V HA 0.000 4.112 4.120 -0.013 0.000 0.244 187 V CA 0.000 62.269 62.300 -0.052 0.000 1.235 187 V CB 0.000 31.793 31.823 -0.050 0.000 1.184 187 V HN 0.000 nan 8.190 nan 0.000 0.556