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 2hsm_1_A DATA FIRST_RESID 19 DATA SEQUENCE MPSTLTINGK APIVAYAELI AARIVNALAP NSIAIKLVDD KKAPAAKLDD DATA SEQUENCE ATEDVFNKIT SKFAAIFDNG DKEQVAKWVN LAQKELVIKN FAKLSQSLET DATA SEQUENCE LDSQLNLRTF ILGGLKYSAA DVACWGALRS NGMCGSIIKN KVDVNVSRWY DATA SEQUENCE TLLEMDPIFG EAHDFLSKSL LELKKSAN 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 19 M HA 0.000 nan 4.480 nan 0.000 0.227 19 M C 0.000 176.324 176.300 0.039 0.000 1.140 19 M CA 0.000 55.316 55.300 0.026 0.000 0.988 19 M CB 0.000 32.612 32.600 0.021 0.000 1.302 20 P HA 0.708 nan 4.420 nan 0.000 0.281 20 P C -0.696 176.643 177.300 0.065 0.000 1.281 20 P CA -0.553 62.584 63.100 0.061 0.000 0.811 20 P CB 0.918 32.645 31.700 0.044 0.000 1.154 21 S N -1.085 114.670 115.700 0.092 0.000 2.624 21 S HA 0.422 4.892 4.470 0.000 0.000 0.263 21 S C -0.292 174.344 174.600 0.060 0.000 1.287 21 S CA -0.207 58.042 58.200 0.081 0.000 0.990 21 S CB 0.094 63.364 63.200 0.118 0.000 0.950 21 S HN 0.487 nan 8.310 nan 0.000 0.561 22 T N 2.737 117.322 114.554 0.051 0.000 2.809 22 T HA 0.373 4.723 4.350 0.000 0.000 0.296 22 T C -0.782 173.945 174.700 0.046 0.000 1.015 22 T CA -0.423 61.703 62.100 0.043 0.000 0.954 22 T CB 0.681 69.570 68.868 0.035 0.000 0.950 22 T HN 0.312 nan 8.240 nan 0.000 0.450 23 L N 4.559 125.810 121.223 0.047 0.000 2.265 23 L HA 0.499 4.839 4.340 0.000 0.000 0.288 23 L C -0.132 176.766 176.870 0.046 0.000 1.058 23 L CA 0.264 55.132 54.840 0.047 0.000 0.809 23 L CB 0.606 42.692 42.059 0.045 0.000 1.179 23 L HN 0.585 nan 8.230 nan 0.000 0.429 24 T N 6.945 121.522 114.554 0.038 0.000 2.770 24 T HA 0.568 4.918 4.350 0.000 0.000 0.283 24 T C -0.117 174.597 174.700 0.024 0.000 0.988 24 T CA -0.296 61.821 62.100 0.029 0.000 0.957 24 T CB 0.680 69.561 68.868 0.021 0.000 0.930 24 T HN 0.605 nan 8.240 nan 0.000 0.443 25 I N 0.824 121.404 120.570 0.017 0.000 2.603 25 I HA 0.749 4.919 4.170 0.000 0.000 0.300 25 I C -0.762 175.343 176.117 -0.020 0.000 1.017 25 I CA -1.021 60.279 61.300 0.001 0.000 1.098 25 I CB 2.080 40.079 38.000 -0.001 0.000 1.279 25 I HN 0.342 nan 8.210 nan 0.000 0.437 26 N N 3.685 122.369 118.700 -0.027 0.000 2.408 26 N HA 0.425 5.165 4.740 0.000 0.000 0.280 26 N C 0.526 176.010 175.510 -0.044 0.000 1.002 26 N CA -0.365 52.668 53.050 -0.028 0.000 0.907 26 N CB 1.932 40.410 38.487 -0.014 0.000 1.161 26 N HN 0.912 nan 8.380 nan 0.000 0.488 27 G N 2.564 111.337 108.800 -0.045 0.000 2.551 27 G HA2 -0.078 3.882 3.960 0.000 0.000 0.216 27 G HA3 -0.078 3.882 3.960 0.000 0.000 0.216 27 G C 0.933 175.817 174.900 -0.027 0.000 1.137 27 G CA 0.225 45.295 45.100 -0.051 0.000 0.798 27 G HN 0.588 nan 8.290 nan 0.000 0.536 28 K N 0.570 120.960 120.400 -0.017 0.000 2.437 28 K HA 0.427 4.747 4.320 0.000 0.000 0.198 28 K C 0.899 177.499 176.600 0.000 0.000 1.024 28 K CA -0.335 55.949 56.287 -0.005 0.000 1.148 28 K CB 0.479 32.977 32.500 -0.004 0.000 0.860 28 K HN 0.258 nan 8.250 nan 0.000 0.515 29 A N 1.952 124.769 122.820 -0.005 0.000 2.425 29 A HA 0.174 4.494 4.320 0.000 0.000 0.249 29 A C -1.439 176.153 177.584 0.014 0.000 1.084 29 A CA -1.136 50.902 52.037 0.002 0.000 0.781 29 A CB 0.145 19.142 19.000 -0.005 0.000 1.019 29 A HN 0.051 nan 8.150 nan 0.000 0.490 30 P HA 0.012 nan 4.420 nan 0.000 0.217 30 P C 0.091 177.414 177.300 0.039 0.000 1.151 30 P CA 1.133 64.249 63.100 0.027 0.000 0.828 30 P CB 0.153 31.866 31.700 0.022 0.000 0.788 31 I N 0.505 121.097 120.570 0.038 0.000 2.382 31 I HA 0.169 4.340 4.170 0.000 0.000 0.285 31 I C -0.297 175.847 176.117 0.045 0.000 1.007 31 I CA -0.957 60.376 61.300 0.055 0.000 1.142 31 I CB 2.337 40.366 38.000 0.049 0.000 1.289 31 I HN -0.350 nan 8.210 nan 0.000 0.453 32 V N 5.968 125.913 119.914 0.051 0.000 2.461 32 V HA 0.258 4.378 4.120 0.000 0.000 0.275 32 V C 0.902 176.960 176.094 -0.061 0.000 1.047 32 V CA -0.471 61.793 62.300 -0.060 0.000 0.955 32 V CB 1.500 33.211 31.823 -0.186 0.000 0.988 32 V HN 0.832 nan 8.190 nan 0.000 0.471 33 A N 4.947 127.727 122.820 -0.068 0.000 3.026 33 A HA 0.221 4.541 4.320 0.000 0.000 0.272 33 A C 0.678 178.285 177.584 0.038 0.000 1.782 33 A CA 0.023 52.072 52.037 0.021 0.000 1.451 33 A CB -0.750 18.272 19.000 0.036 0.000 1.081 33 A HN 0.912 nan 8.150 nan 0.000 0.611 34 Y N 1.200 121.573 120.300 0.120 0.000 2.263 34 Y HA -0.122 4.428 4.550 0.001 0.000 0.292 34 Y C 2.598 178.595 175.900 0.161 0.000 1.130 34 Y CA 1.489 59.680 58.100 0.152 0.000 1.179 34 Y CB -0.029 38.539 38.460 0.181 0.000 0.998 34 Y HN 0.644 nan 8.280 nan 0.000 0.532 35 A N 0.476 123.488 122.820 0.320 0.000 1.892 35 A HA -0.278 4.043 4.320 0.000 0.000 0.218 35 A C 1.914 179.690 177.584 0.321 0.000 1.188 35 A CA 2.274 54.476 52.037 0.276 0.000 0.631 35 A CB -0.648 18.416 19.000 0.106 0.000 0.822 35 A HN 0.428 nan 8.150 nan 0.000 0.447 36 E N -0.678 119.692 120.200 0.283 0.000 2.072 36 E HA -0.134 4.216 4.350 0.000 0.000 0.191 36 E C 1.892 178.564 176.600 0.120 0.000 0.985 36 E CA 1.063 57.602 56.400 0.231 0.000 0.801 36 E CB -0.364 29.443 29.700 0.177 0.000 0.750 36 E HN 0.493 nan 8.360 nan 0.000 0.452 37 L N 0.510 121.799 121.223 0.110 0.000 2.042 37 L HA -0.155 4.185 4.340 0.000 0.000 0.210 37 L C 1.917 178.787 176.870 0.001 0.000 1.076 37 L CA 1.622 56.501 54.840 0.065 0.000 0.749 37 L CB -0.207 41.917 42.059 0.109 0.000 0.893 37 L HN 0.171 nan 8.230 nan 0.000 0.432 38 I N -1.032 119.551 120.570 0.022 0.000 2.286 38 I HA -0.211 3.959 4.170 0.000 0.000 0.245 38 I C 2.533 178.571 176.117 -0.132 0.000 1.104 38 I CA 0.950 62.167 61.300 -0.139 0.000 1.397 38 I CB -0.484 37.377 38.000 -0.231 0.000 1.072 38 I HN 0.329 nan 8.210 nan 0.000 0.417 39 A N 0.812 123.632 122.820 0.000 0.000 1.908 39 A HA -0.212 4.108 4.320 0.000 0.000 0.218 39 A C 2.534 180.106 177.584 -0.019 0.000 1.181 39 A CA 1.933 53.991 52.037 0.035 0.000 0.627 39 A CB -0.884 18.063 19.000 -0.088 0.000 0.818 39 A HN 0.426 nan 8.150 nan 0.000 0.445 40 A N -0.281 122.498 122.820 -0.067 0.000 1.940 40 A HA -0.186 4.134 4.320 0.000 0.000 0.219 40 A C 2.225 179.697 177.584 -0.186 0.000 1.176 40 A CA 1.694 53.654 52.037 -0.128 0.000 0.631 40 A CB -0.433 18.514 19.000 -0.090 0.000 0.814 40 A HN 0.558 nan 8.150 nan 0.000 0.446 41 R N -0.796 119.587 120.500 -0.195 0.000 2.148 41 R HA 0.110 4.450 4.340 0.000 0.000 0.223 41 R C 1.831 178.007 176.300 -0.206 0.000 1.088 41 R CA 1.077 57.032 56.100 -0.240 0.000 0.985 41 R CB -0.322 29.811 30.300 -0.279 0.000 0.880 41 R HN 0.587 nan 8.270 nan 0.000 0.451 42 I N -0.266 120.200 120.570 -0.173 0.000 2.162 42 I HA -0.239 3.931 4.170 0.000 0.000 0.238 42 I C 2.087 178.081 176.117 -0.205 0.000 1.076 42 I CA 1.027 62.239 61.300 -0.145 0.000 1.353 42 I CB -0.259 37.709 38.000 -0.054 0.000 1.063 42 I HN -0.072 nan 8.210 nan 0.000 0.408 43 V N 1.471 121.226 119.914 -0.265 0.000 2.278 43 V HA -0.337 3.784 4.120 0.000 0.000 0.251 43 V C 2.149 178.058 176.094 -0.309 0.000 1.062 43 V CA 2.131 64.189 62.300 -0.403 0.000 1.038 43 V CB -0.964 30.413 31.823 -0.743 0.000 0.646 43 V HN 0.464 nan 8.190 nan 0.000 0.447 44 N N 0.247 118.791 118.700 -0.259 0.000 2.223 44 N HA -0.091 4.649 4.740 0.000 0.000 0.185 44 N C 1.838 177.256 175.510 -0.153 0.000 1.016 44 N CA 1.572 54.507 53.050 -0.192 0.000 0.863 44 N CB -0.496 37.880 38.487 -0.184 0.000 0.983 44 N HN 0.524 nan 8.380 nan 0.000 0.429 45 A N 0.451 123.178 122.820 -0.155 0.000 1.969 45 A HA -0.008 4.312 4.320 0.000 0.000 0.218 45 A C 2.209 179.729 177.584 -0.107 0.000 1.169 45 A CA 0.937 52.901 52.037 -0.121 0.000 0.635 45 A CB -0.339 18.593 19.000 -0.113 0.000 0.810 45 A HN 0.225 nan 8.150 nan 0.000 0.445 46 L N -2.304 118.843 121.223 -0.127 0.000 2.357 46 L HA 0.269 4.609 4.340 0.000 0.000 0.211 46 L C 1.246 178.060 176.870 -0.093 0.000 1.075 46 L CA 0.653 55.426 54.840 -0.111 0.000 0.830 46 L CB 0.102 42.078 42.059 -0.137 0.000 0.996 46 L HN 0.310 nan 8.230 nan 0.000 0.467 47 A N 0.467 123.223 122.820 -0.106 0.000 3.105 47 A HA 0.524 4.844 4.320 0.000 0.000 0.336 47 A C -2.517 175.025 177.584 -0.070 0.000 1.042 47 A CA -1.218 50.778 52.037 -0.068 0.000 0.851 47 A CB -0.235 18.740 19.000 -0.041 0.000 1.068 47 A HN -0.110 nan 8.150 nan 0.000 0.477 48 P HA 0.009 nan 4.420 nan 0.000 0.265 48 P C 0.218 177.496 177.300 -0.037 0.000 1.187 48 P CA 0.678 63.745 63.100 -0.056 0.000 0.766 48 P CB 0.267 31.942 31.700 -0.042 0.000 0.820 49 N N -0.266 118.410 118.700 -0.040 0.000 2.741 49 N HA -0.155 4.585 4.740 0.000 0.000 0.250 49 N C 0.470 175.980 175.510 0.000 0.000 1.115 49 N CA 1.028 54.068 53.050 -0.017 0.000 0.724 49 N CB -1.662 36.823 38.487 -0.003 0.000 1.090 49 N HN 0.315 nan 8.380 nan 0.000 0.558 50 S N -0.285 115.401 115.700 -0.023 0.000 2.446 50 S HA 0.201 4.671 4.470 0.000 0.000 0.225 50 S C 0.905 175.539 174.600 0.057 0.000 1.016 50 S CA 0.428 58.651 58.200 0.040 0.000 0.943 50 S CB 0.586 63.763 63.200 -0.038 0.000 0.786 50 S HN 0.360 nan 8.310 nan 0.000 0.508 51 I N 0.708 121.260 120.570 -0.029 0.000 2.571 51 I HA 0.434 4.604 4.170 0.000 0.000 0.289 51 I C -0.820 175.290 176.117 -0.011 0.000 1.115 51 I CA -0.844 60.452 61.300 -0.006 0.000 1.045 51 I CB 1.918 39.884 38.000 -0.058 0.000 1.238 51 I HN -0.037 nan 8.210 nan 0.000 0.424 52 A N 7.548 130.379 122.820 0.020 0.000 2.320 52 A HA 0.713 5.034 4.320 0.000 0.000 0.287 52 A C -0.323 177.288 177.584 0.045 0.000 1.181 52 A CA -0.299 51.755 52.037 0.029 0.000 0.831 52 A CB 0.225 19.246 19.000 0.034 0.000 1.102 52 A HN 0.677 nan 8.150 nan 0.000 0.513 53 I N 2.462 123.076 120.570 0.073 0.000 2.342 53 I HA 0.294 4.464 4.170 0.000 0.000 0.291 53 I C 0.455 176.643 176.117 0.118 0.000 1.010 53 I CA -0.076 61.297 61.300 0.122 0.000 1.308 53 I CB 1.181 39.320 38.000 0.232 0.000 1.400 53 I HN 0.582 nan 8.210 nan 0.000 0.488 54 K N 6.245 126.691 120.400 0.077 0.000 2.397 54 K HA 0.624 4.944 4.320 0.000 0.000 0.253 54 K C -1.526 175.084 176.600 0.016 0.000 0.932 54 K CA -0.778 55.532 56.287 0.038 0.000 0.795 54 K CB 2.003 34.519 32.500 0.027 0.000 1.159 54 K HN 0.358 nan 8.250 nan 0.000 0.424 55 L N 2.785 123.996 121.223 -0.019 0.000 2.334 55 L HA 0.537 4.877 4.340 0.000 0.000 0.272 55 L C -0.802 176.046 176.870 -0.036 0.000 1.020 55 L CA -0.758 54.057 54.840 -0.042 0.000 0.812 55 L CB 1.986 43.989 42.059 -0.093 0.000 1.264 55 L HN 0.391 nan 8.230 nan 0.000 0.439 56 V N -1.687 118.207 119.914 -0.033 0.000 2.614 56 V HA 0.438 4.558 4.120 0.000 0.000 0.281 56 V C -1.089 174.989 176.094 -0.026 0.000 1.031 56 V CA -0.720 61.565 62.300 -0.025 0.000 0.899 56 V CB 1.276 33.091 31.823 -0.014 0.000 1.037 56 V HN 0.608 nan 8.190 nan 0.000 0.456 57 D N 3.858 124.241 120.400 -0.029 0.000 2.344 57 D HA 0.558 5.198 4.640 0.000 0.000 0.253 57 D C -0.514 175.777 176.300 -0.015 0.000 1.255 57 D CA 1.252 55.238 54.000 -0.024 0.000 0.894 57 D CB 1.007 41.791 40.800 -0.026 0.000 1.067 57 D HN 0.998 nan 8.370 nan 0.000 0.492 58 D N 1.995 122.388 120.400 -0.012 0.000 2.530 58 D HA 0.002 4.643 4.640 0.000 0.000 0.193 58 D C 0.176 176.474 176.300 -0.004 0.000 1.243 58 D CA -0.525 53.471 54.000 -0.007 0.000 0.803 58 D CB 0.827 41.623 40.800 -0.006 0.000 1.955 58 D HN -0.014 nan 8.370 nan 0.000 0.529 59 K N 1.948 122.347 120.400 -0.001 0.000 2.365 59 K HA 0.152 4.472 4.320 0.000 0.000 0.199 59 K C 0.410 177.011 176.600 0.002 0.000 1.045 59 K CA 0.853 57.140 56.287 0.001 0.000 0.962 59 K CB 0.210 32.711 32.500 0.003 0.000 0.759 59 K HN 0.242 nan 8.250 nan 0.000 0.469 60 K N 0.853 121.254 120.400 0.002 0.000 2.403 60 K HA 0.392 4.712 4.320 0.000 0.000 0.235 60 K C -1.535 175.067 176.600 0.003 0.000 1.142 60 K CA -0.267 56.022 56.287 0.003 0.000 1.114 60 K CB 0.824 33.326 32.500 0.003 0.000 1.777 60 K HN 0.151 nan 8.250 nan 0.000 0.424 61 A N 2.624 125.446 122.820 0.003 0.000 2.547 61 A HA 0.396 4.717 4.320 0.000 0.000 0.298 61 A C -2.889 174.698 177.584 0.005 0.000 1.062 61 A CA -1.327 50.713 52.037 0.004 0.000 0.748 61 A CB 0.807 19.808 19.000 0.001 0.000 1.288 61 A HN 0.208 nan 8.150 nan 0.000 0.396 62 P HA 0.239 nan 4.420 nan 0.000 0.267 62 P C 1.093 178.400 177.300 0.010 0.000 1.201 62 P CA 0.691 63.798 63.100 0.012 0.000 0.775 62 P CB 0.706 32.416 31.700 0.016 0.000 0.854 63 A N 1.467 124.295 122.820 0.013 0.000 2.066 63 A HA 0.331 4.651 4.320 0.000 0.000 0.218 63 A C 0.928 178.519 177.584 0.012 0.000 1.157 63 A CA 1.674 53.716 52.037 0.008 0.000 0.670 63 A CB -0.529 18.479 19.000 0.014 0.000 0.804 63 A HN 0.685 nan 8.150 nan 0.000 0.453 64 A N -1.173 121.661 122.820 0.024 0.000 2.589 64 A HA 0.669 4.989 4.320 0.000 0.000 0.296 64 A C -0.710 176.896 177.584 0.036 0.000 1.062 64 A CA -0.554 51.503 52.037 0.034 0.000 0.686 64 A CB 1.064 20.095 19.000 0.053 0.000 1.282 64 A HN 0.126 nan 8.150 nan 0.000 0.404 65 K N 1.611 122.034 120.400 0.037 0.000 2.615 65 K HA 0.474 4.794 4.320 0.000 0.000 0.249 65 K C -2.124 174.501 176.600 0.041 0.000 0.977 65 K CA -0.646 55.663 56.287 0.036 0.000 0.833 65 K CB 1.508 34.024 32.500 0.027 0.000 1.208 65 K HN 0.625 nan 8.250 nan 0.000 0.443 66 L N 5.582 126.832 121.223 0.045 0.000 2.272 66 L HA 0.287 4.627 4.340 0.000 0.000 0.284 66 L C -0.017 176.878 176.870 0.042 0.000 1.045 66 L CA 0.866 55.736 54.840 0.049 0.000 0.842 66 L CB 0.116 42.210 42.059 0.058 0.000 1.224 66 L HN 0.864 nan 8.230 nan 0.000 0.430 67 D N 2.132 122.556 120.400 0.040 0.000 4.508 67 D HA -0.317 4.324 4.640 0.000 0.000 0.178 67 D C 0.530 176.846 176.300 0.026 0.000 0.644 67 D CA 2.141 56.160 54.000 0.032 0.000 1.244 67 D CB -0.425 40.393 40.800 0.031 0.000 0.727 67 D HN 0.641 nan 8.370 nan 0.000 0.495 68 D N 0.642 121.056 120.400 0.023 0.000 2.525 68 D HA 0.396 5.036 4.640 0.000 0.000 0.248 68 D C 0.440 176.753 176.300 0.021 0.000 1.000 68 D CA 0.904 54.916 54.000 0.019 0.000 0.923 68 D CB -0.204 40.605 40.800 0.015 0.000 1.101 68 D HN 0.490 nan 8.370 nan 0.000 0.493 69 A N 0.700 123.534 122.820 0.024 0.000 2.567 69 A HA 0.235 4.555 4.320 0.000 0.000 0.240 69 A C 1.395 178.997 177.584 0.030 0.000 1.053 69 A CA 1.103 53.156 52.037 0.026 0.000 0.755 69 A CB 0.074 19.090 19.000 0.028 0.000 0.978 69 A HN 0.308 nan 8.150 nan 0.000 0.507 70 T N -0.149 114.422 114.554 0.028 0.000 2.999 70 T HA 0.176 4.526 4.350 0.000 0.000 0.247 70 T C 0.466 175.187 174.700 0.036 0.000 1.012 70 T CA 0.274 62.393 62.100 0.031 0.000 1.048 70 T CB -0.132 68.751 68.868 0.024 0.000 1.020 70 T HN 0.677 nan 8.240 nan 0.000 0.478 71 E N 1.912 122.132 120.200 0.033 0.000 2.354 71 E HA 0.199 4.549 4.350 0.000 0.000 0.269 71 E C -0.348 176.280 176.600 0.047 0.000 1.036 71 E CA -0.134 56.288 56.400 0.036 0.000 0.876 71 E CB 0.622 30.339 29.700 0.028 0.000 1.009 71 E HN 0.207 nan 8.360 nan 0.000 0.416 72 D N 1.144 121.579 120.400 0.058 0.000 3.076 72 D HA -0.178 4.462 4.640 0.000 0.000 0.218 72 D C 0.839 177.197 176.300 0.097 0.000 1.156 72 D CA 0.582 54.628 54.000 0.076 0.000 0.921 72 D CB -1.021 39.814 40.800 0.058 0.000 1.113 72 D HN 0.280 nan 8.370 nan 0.000 0.418 73 V N -0.342 119.630 119.914 0.097 0.000 2.317 73 V HA -0.308 3.812 4.120 0.000 0.000 0.251 73 V C 2.143 178.310 176.094 0.120 0.000 1.065 73 V CA 2.437 64.795 62.300 0.097 0.000 1.049 73 V CB -0.608 31.271 31.823 0.092 0.000 0.651 73 V HN 0.466 nan 8.190 nan 0.000 0.450 74 F N 1.568 121.527 119.950 0.017 0.000 2.134 74 F HA -0.200 4.327 4.527 0.000 0.000 0.299 74 F C 2.288 178.074 175.800 -0.024 0.000 1.097 74 F CA 2.096 60.094 58.000 -0.003 0.000 1.264 74 F CB -0.336 38.665 39.000 0.002 0.000 1.001 74 F HN 0.215 nan 8.300 nan 0.000 0.479 75 N N 0.890 119.678 118.700 0.147 0.000 2.069 75 N HA -0.183 4.557 4.740 0.000 0.000 0.191 75 N C 1.741 177.221 175.510 -0.050 0.000 1.031 75 N CA 1.644 54.716 53.050 0.037 0.000 0.852 75 N CB -0.466 38.074 38.487 0.089 0.000 1.018 75 N HN 0.355 nan 8.380 nan 0.000 0.423 76 K N 0.618 121.014 120.400 -0.007 0.000 2.001 76 K HA -0.100 4.220 4.320 0.000 0.000 0.214 76 K C 2.136 178.733 176.600 -0.004 0.000 1.050 76 K CA 1.204 57.489 56.287 -0.002 0.000 0.934 76 K CB -0.435 32.079 32.500 0.023 0.000 0.718 76 K HN 0.166 nan 8.250 nan 0.000 0.443 77 I N 0.659 121.219 120.570 -0.017 0.000 2.194 77 I HA -0.306 3.864 4.170 0.000 0.000 0.246 77 I C 2.656 178.809 176.117 0.059 0.000 1.093 77 I CA 1.376 62.718 61.300 0.070 0.000 1.355 77 I CB -0.443 37.528 38.000 -0.049 0.000 1.046 77 I HN 0.243 nan 8.210 nan 0.000 0.413 78 T N -0.334 114.043 114.554 -0.295 0.000 2.857 78 T HA -0.116 4.234 4.350 0.000 0.000 0.266 78 T C 2.090 176.773 174.700 -0.028 0.000 1.048 78 T CA 1.670 63.478 62.100 -0.486 0.000 1.139 78 T CB -0.126 68.246 68.868 -0.825 0.000 0.874 78 T HN 0.567 nan 8.240 nan 0.000 0.455 79 S N 0.846 116.533 115.700 -0.022 0.000 2.357 79 S HA -0.020 4.450 4.470 0.000 0.000 0.221 79 S C 2.033 176.645 174.600 0.021 0.000 1.031 79 S CA 1.157 59.370 58.200 0.023 0.000 0.982 79 S CB -0.452 62.748 63.200 -0.001 0.000 0.853 79 S HN 0.530 nan 8.310 nan 0.000 0.458 80 K N 1.075 121.455 120.400 -0.032 0.000 2.034 80 K HA -0.123 4.197 4.320 0.000 0.000 0.214 80 K C 0.047 176.439 176.600 -0.346 0.000 1.051 80 K CA 1.624 57.765 56.287 -0.245 0.000 0.931 80 K CB -0.391 31.869 32.500 -0.401 0.000 0.715 80 K HN 0.464 nan 8.250 nan 0.000 0.446 81 F N 0.414 120.427 119.950 0.104 0.000 2.759 81 F HA 0.324 4.852 4.527 0.000 0.000 0.322 81 F C 1.043 176.901 175.800 0.096 0.000 1.199 81 F CA -0.314 57.732 58.000 0.076 0.000 1.272 81 F CB 0.346 39.377 39.000 0.053 0.000 1.467 81 F HN 0.085 nan 8.300 nan 0.000 0.561 82 A N 0.462 123.379 122.820 0.161 0.000 2.178 82 A HA -0.004 4.317 4.320 0.000 0.000 0.218 82 A C 2.372 180.001 177.584 0.074 0.000 1.157 82 A CA 1.504 53.626 52.037 0.141 0.000 0.689 82 A CB -0.487 18.558 19.000 0.075 0.000 0.787 82 A HN 0.526 nan 8.150 nan 0.000 0.465 83 A N -0.061 122.780 122.820 0.036 0.000 1.968 83 A HA 0.026 4.347 4.320 0.000 0.000 0.217 83 A C 1.970 179.510 177.584 -0.074 0.000 1.169 83 A CA 1.373 53.403 52.037 -0.010 0.000 0.638 83 A CB -0.385 18.610 19.000 -0.008 0.000 0.812 83 A HN 0.505 nan 8.150 nan 0.000 0.446 84 I N -2.241 118.234 120.570 -0.159 0.000 2.852 84 I HA 0.025 4.195 4.170 0.000 0.000 0.264 84 I C -0.188 175.611 176.117 -0.530 0.000 1.179 84 I CA 0.536 61.588 61.300 -0.413 0.000 1.480 84 I CB 0.061 37.678 38.000 -0.639 0.000 1.111 84 I HN 0.188 nan 8.210 nan 0.000 0.441 85 F N 1.544 121.517 119.950 0.038 0.000 2.363 85 F HA 0.168 4.695 4.527 0.000 0.000 0.366 85 F C 0.348 176.167 175.800 0.031 0.000 1.083 85 F CA -0.701 57.320 58.000 0.036 0.000 1.176 85 F CB 0.506 39.528 39.000 0.037 0.000 1.432 85 F HN 0.020 nan 8.300 nan 0.000 0.482 86 D N -1.249 119.241 120.400 0.150 0.000 2.331 86 D HA -0.018 4.622 4.640 0.000 0.000 0.300 86 D C 0.303 176.648 176.300 0.076 0.000 1.090 86 D CA -0.088 53.966 54.000 0.090 0.000 0.905 86 D CB -0.113 40.709 40.800 0.037 0.000 1.600 86 D HN 0.199 nan 8.370 nan 0.000 0.511 87 N N 1.328 120.066 118.700 0.063 0.000 2.513 87 N HA 0.384 5.124 4.740 0.000 0.000 0.274 87 N C 0.598 176.154 175.510 0.077 0.000 1.189 87 N CA 0.802 53.881 53.050 0.048 0.000 0.975 87 N CB 1.065 39.557 38.487 0.008 0.000 1.157 87 N HN 0.493 nan 8.380 nan 0.000 0.465 88 G N 0.827 109.667 108.800 0.067 0.000 3.039 88 G HA2 -0.158 3.802 3.960 0.000 0.000 0.686 88 G HA3 -0.158 3.802 3.960 0.000 0.000 0.686 88 G C -0.894 174.057 174.900 0.085 0.000 1.066 88 G CA -0.470 44.679 45.100 0.082 0.000 0.774 88 G HN 0.926 nan 8.290 nan 0.000 0.591 89 D N 2.116 122.566 120.400 0.083 0.000 2.389 89 D HA 0.058 4.698 4.640 0.000 0.000 0.263 89 D C 1.701 178.058 176.300 0.095 0.000 1.255 89 D CA 0.177 54.225 54.000 0.081 0.000 0.914 89 D CB 0.485 41.332 40.800 0.078 0.000 1.116 89 D HN 0.525 nan 8.370 nan 0.000 0.502 90 K N 3.049 123.499 120.400 0.084 0.000 2.023 90 K HA -0.314 4.006 4.320 0.000 0.000 0.227 90 K C 1.685 178.341 176.600 0.094 0.000 1.054 90 K CA 2.110 58.450 56.287 0.087 0.000 0.977 90 K CB -0.084 32.457 32.500 0.068 0.000 0.733 90 K HN 0.567 nan 8.250 nan 0.000 0.451 91 E N 0.195 120.442 120.200 0.078 0.000 2.172 91 E HA -0.337 4.013 4.350 0.000 0.000 0.213 91 E C 2.172 178.831 176.600 0.100 0.000 1.051 91 E CA 2.028 58.473 56.400 0.074 0.000 0.860 91 E CB -0.004 29.732 29.700 0.060 0.000 0.755 91 E HN 0.322 nan 8.360 nan 0.000 0.462 92 Q N -0.755 119.126 119.800 0.134 0.000 2.137 92 Q HA -0.068 4.273 4.340 0.000 0.000 0.198 92 Q C 2.155 178.337 176.000 0.303 0.000 0.960 92 Q CA 0.846 56.776 55.803 0.211 0.000 0.847 92 Q CB 0.379 29.243 28.738 0.211 0.000 0.915 92 Q HN 0.164 nan 8.270 nan 0.000 0.448 93 V N 0.705 120.758 119.914 0.232 0.000 2.490 93 V HA -0.278 3.842 4.120 0.000 0.000 0.250 93 V C 2.163 178.396 176.094 0.233 0.000 1.061 93 V CA 1.693 64.143 62.300 0.249 0.000 1.064 93 V CB -0.873 31.068 31.823 0.195 0.000 0.670 93 V HN 0.421 nan 8.190 nan 0.000 0.461 94 A N 0.098 123.017 122.820 0.165 0.000 1.902 94 A HA -0.281 4.039 4.320 0.000 0.000 0.217 94 A C 2.305 179.929 177.584 0.067 0.000 1.181 94 A CA 2.216 54.320 52.037 0.111 0.000 0.623 94 A CB -0.481 18.564 19.000 0.075 0.000 0.818 94 A HN 0.544 nan 8.150 nan 0.000 0.443 95 K N -1.447 118.980 120.400 0.045 0.000 2.032 95 K HA -0.215 4.105 4.320 0.000 0.000 0.209 95 K C 1.606 178.049 176.600 -0.262 0.000 1.048 95 K CA 2.092 58.290 56.287 -0.148 0.000 0.927 95 K CB -0.318 32.042 32.500 -0.233 0.000 0.712 95 K HN 0.652 nan 8.250 nan 0.000 0.441 96 W N -0.510 120.801 121.300 0.018 0.000 2.737 96 W HA 0.091 4.751 4.660 0.000 0.000 0.262 96 W C 1.769 178.286 176.519 -0.002 0.000 1.282 96 W CA -0.248 57.102 57.345 0.008 0.000 1.386 96 W CB -0.018 29.457 29.460 0.024 0.000 1.099 96 W HN -0.149 nan 8.180 nan 0.000 0.621 97 V N 0.840 120.864 119.914 0.184 0.000 2.307 97 V HA -0.299 3.821 4.120 0.000 0.000 0.245 97 V C 2.310 178.400 176.094 -0.007 0.000 1.045 97 V CA 1.838 64.169 62.300 0.052 0.000 1.024 97 V CB -0.812 31.067 31.823 0.094 0.000 0.651 97 V HN 0.184 nan 8.190 nan 0.000 0.449 98 N N 0.129 118.825 118.700 -0.006 0.000 2.005 98 N HA -0.221 4.520 4.740 0.000 0.000 0.199 98 N C 1.828 177.301 175.510 -0.061 0.000 1.054 98 N CA 2.149 55.174 53.050 -0.042 0.000 0.864 98 N CB -0.629 37.818 38.487 -0.067 0.000 1.063 98 N HN 0.347 nan 8.380 nan 0.000 0.428 99 L N 1.226 122.389 121.223 -0.100 0.000 1.976 99 L HA -0.301 4.039 4.340 0.000 0.000 0.223 99 L C 2.288 179.139 176.870 -0.033 0.000 1.081 99 L CA 2.669 57.450 54.840 -0.098 0.000 0.784 99 L CB -1.045 40.919 42.059 -0.159 0.000 0.896 99 L HN 0.273 nan 8.230 nan 0.000 0.438 100 A N -1.427 121.402 122.820 0.013 0.000 1.915 100 A HA -0.374 3.947 4.320 0.000 0.000 0.220 100 A C 2.188 179.762 177.584 -0.018 0.000 1.198 100 A CA 2.531 54.579 52.037 0.018 0.000 0.647 100 A CB -0.852 18.158 19.000 0.015 0.000 0.825 100 A HN 0.751 nan 8.150 nan 0.000 0.456 101 Q N -1.546 118.229 119.800 -0.042 0.000 2.311 101 Q HA -0.007 4.333 4.340 0.000 0.000 0.203 101 Q C 0.994 176.980 176.000 -0.022 0.000 0.954 101 Q CA 1.277 57.056 55.803 -0.040 0.000 0.885 101 Q CB 0.092 28.801 28.738 -0.048 0.000 0.963 101 Q HN 0.675 nan 8.270 nan 0.000 0.471 102 K N -1.110 119.273 120.400 -0.027 0.000 2.501 102 K HA 0.139 4.459 4.320 0.000 0.000 0.204 102 K C 0.358 176.939 176.600 -0.031 0.000 1.067 102 K CA 0.088 56.359 56.287 -0.026 0.000 1.060 102 K CB 0.972 33.453 32.500 -0.031 0.000 0.873 102 K HN -0.017 nan 8.250 nan 0.000 0.540 103 E N -0.240 119.942 120.200 -0.031 0.000 2.756 103 E HA 0.173 4.523 4.350 0.000 0.000 0.218 103 E C 0.548 177.127 176.600 -0.035 0.000 1.042 103 E CA 0.078 56.454 56.400 -0.040 0.000 1.713 103 E CB 0.407 30.072 29.700 -0.058 0.000 2.443 103 E HN 0.019 nan 8.360 nan 0.000 1.080 104 L N 1.822 123.032 121.223 -0.021 0.000 2.612 104 L HA 0.112 4.452 4.340 0.000 0.000 0.230 104 L C 1.665 178.529 176.870 -0.010 0.000 1.140 104 L CA 0.109 54.940 54.840 -0.015 0.000 0.896 104 L CB 0.373 42.439 42.059 0.012 0.000 1.065 104 L HN 0.145 nan 8.230 nan 0.000 0.447 105 V N -3.427 116.483 119.914 -0.006 0.000 2.581 105 V HA 0.086 4.206 4.120 0.000 0.000 0.240 105 V C 1.335 177.429 176.094 0.000 0.000 1.054 105 V CA -0.376 61.926 62.300 0.005 0.000 1.076 105 V CB -0.354 31.476 31.823 0.012 0.000 0.748 105 V HN 0.037 nan 8.190 nan 0.000 0.474 106 I N 2.276 122.842 120.570 -0.006 0.000 3.275 106 I HA -0.184 3.986 4.170 0.000 0.000 0.345 106 I C 0.866 176.981 176.117 -0.004 0.000 1.202 106 I CA 1.217 62.513 61.300 -0.006 0.000 1.483 106 I CB 0.005 37.996 38.000 -0.016 0.000 1.293 106 I HN 0.323 nan 8.210 nan 0.000 0.508 107 K N 5.622 126.028 120.400 0.009 0.000 2.363 107 K HA 0.211 4.531 4.320 0.000 0.000 0.240 107 K C -0.181 176.441 176.600 0.036 0.000 1.169 107 K CA -0.225 56.075 56.287 0.022 0.000 1.131 107 K CB -0.100 32.415 32.500 0.024 0.000 1.771 107 K HN 0.421 nan 8.250 nan 0.000 0.380 108 N N 1.948 120.670 118.700 0.037 0.000 2.701 108 N HA 0.033 4.773 4.740 0.000 0.000 0.258 108 N C -0.132 175.421 175.510 0.073 0.000 1.262 108 N CA -0.471 52.612 53.050 0.056 0.000 0.780 108 N CB 0.207 38.710 38.487 0.026 0.000 1.380 108 N HN 0.221 nan 8.380 nan 0.000 0.548 109 F N 3.299 123.239 119.950 -0.016 0.000 2.192 109 F HA -0.166 4.361 4.527 0.000 0.000 0.301 109 F C 1.943 177.732 175.800 -0.017 0.000 1.079 109 F CA 2.123 60.112 58.000 -0.019 0.000 1.303 109 F CB 0.288 39.276 39.000 -0.019 0.000 1.024 109 F HN 0.604 nan 8.300 nan 0.000 0.494 110 A N 0.060 122.974 122.820 0.157 0.000 1.877 110 A HA -0.213 4.107 4.320 0.000 0.000 0.216 110 A C 2.246 179.805 177.584 -0.042 0.000 1.186 110 A CA 1.946 54.028 52.037 0.075 0.000 0.620 110 A CB -0.623 18.422 19.000 0.076 0.000 0.822 110 A HN 0.436 nan 8.150 nan 0.000 0.443 111 K N -0.420 119.953 120.400 -0.045 0.000 2.025 111 K HA 0.033 4.353 4.320 0.000 0.000 0.207 111 K C 1.955 178.483 176.600 -0.121 0.000 1.049 111 K CA 1.125 57.371 56.287 -0.068 0.000 0.933 111 K CB -0.390 32.084 32.500 -0.043 0.000 0.714 111 K HN 0.417 nan 8.250 nan 0.000 0.438 112 L N 0.968 122.091 121.223 -0.168 0.000 1.963 112 L HA -0.323 4.017 4.340 0.000 0.000 0.220 112 L C 2.419 179.129 176.870 -0.267 0.000 1.076 112 L CA 1.557 56.264 54.840 -0.221 0.000 0.772 112 L CB -0.736 41.148 42.059 -0.292 0.000 0.892 112 L HN 0.216 nan 8.230 nan 0.000 0.435 113 S N -0.680 114.769 115.700 -0.418 0.000 2.381 113 S HA -0.333 4.137 4.470 0.000 0.000 0.230 113 S C 1.821 176.313 174.600 -0.182 0.000 1.052 113 S CA 1.794 59.777 58.200 -0.362 0.000 1.068 113 S CB -0.437 62.535 63.200 -0.380 0.000 0.918 113 S HN 0.443 nan 8.310 nan 0.000 0.448 114 Q N 0.752 120.470 119.800 -0.137 0.000 2.045 114 Q HA -0.114 4.226 4.340 0.000 0.000 0.206 114 Q C 2.594 178.545 176.000 -0.083 0.000 0.991 114 Q CA 1.828 57.578 55.803 -0.087 0.000 0.851 114 Q CB -0.366 28.330 28.738 -0.070 0.000 0.911 114 Q HN 0.475 nan 8.270 nan 0.000 0.418 115 S N 1.036 116.680 115.700 -0.093 0.000 2.370 115 S HA -0.128 4.342 4.470 0.000 0.000 0.226 115 S C 1.957 176.522 174.600 -0.060 0.000 1.033 115 S CA 1.016 59.170 58.200 -0.077 0.000 1.011 115 S CB -0.296 62.856 63.200 -0.079 0.000 0.852 115 S HN 0.271 nan 8.310 nan 0.000 0.457 116 L N 0.854 122.026 121.223 -0.086 0.000 2.191 116 L HA -0.109 4.231 4.340 0.000 0.000 0.212 116 L C 2.637 179.477 176.870 -0.051 0.000 1.103 116 L CA 1.059 55.856 54.840 -0.072 0.000 0.769 116 L CB -0.420 41.575 42.059 -0.107 0.000 0.908 116 L HN 0.258 nan 8.230 nan 0.000 0.438 117 E N -0.071 120.097 120.200 -0.052 0.000 2.072 117 E HA -0.159 4.191 4.350 0.000 0.000 0.191 117 E C 2.064 178.660 176.600 -0.007 0.000 0.985 117 E CA 1.635 58.016 56.400 -0.032 0.000 0.801 117 E CB -0.058 29.620 29.700 -0.036 0.000 0.750 117 E HN 0.262 nan 8.360 nan 0.000 0.452 118 T N 1.016 115.571 114.554 0.001 0.000 2.665 118 T HA -0.206 4.144 4.350 0.000 0.000 0.268 118 T C 1.675 176.459 174.700 0.140 0.000 1.035 118 T CA 1.402 63.530 62.100 0.047 0.000 1.151 118 T CB -0.389 68.480 68.868 0.001 0.000 0.862 118 T HN 0.091 nan 8.240 nan 0.000 0.438 119 L N 1.517 122.813 121.223 0.123 0.000 2.027 119 L HA -0.020 4.320 4.340 0.000 0.000 0.206 119 L C 2.072 178.902 176.870 -0.068 0.000 1.074 119 L CA 1.910 56.786 54.840 0.060 0.000 0.745 119 L CB -0.885 41.155 42.059 -0.032 0.000 0.898 119 L HN 0.143 nan 8.230 nan 0.000 0.433 120 D N -1.850 118.520 120.400 -0.051 0.000 2.263 120 D HA -0.177 4.463 4.640 0.000 0.000 0.208 120 D C 2.204 178.481 176.300 -0.038 0.000 0.971 120 D CA 1.176 55.144 54.000 -0.054 0.000 0.867 120 D CB 0.158 40.940 40.800 -0.032 0.000 0.929 120 D HN 0.358 nan 8.370 nan 0.000 0.492 121 S N -1.076 114.616 115.700 -0.014 0.000 2.404 121 S HA -0.085 4.385 4.470 0.000 0.000 0.223 121 S C 1.692 176.288 174.600 -0.007 0.000 1.040 121 S CA 0.581 58.780 58.200 -0.001 0.000 0.957 121 S CB -0.185 63.026 63.200 0.018 0.000 0.826 121 S HN 0.164 nan 8.310 nan 0.000 0.491 122 Q N 1.105 120.906 119.800 0.002 0.000 2.181 122 Q HA 0.063 4.403 4.340 0.000 0.000 0.205 122 Q C 1.284 177.208 176.000 -0.126 0.000 0.980 122 Q CA 1.497 57.274 55.803 -0.043 0.000 0.862 122 Q CB -0.359 28.326 28.738 -0.088 0.000 0.905 122 Q HN 0.540 nan 8.270 nan 0.000 0.429 123 L N 0.074 121.210 121.223 -0.144 0.000 2.653 123 L HA 0.191 4.531 4.340 0.000 0.000 0.231 123 L C 1.113 177.934 176.870 -0.081 0.000 1.153 123 L CA -0.100 54.648 54.840 -0.154 0.000 0.933 123 L CB -0.100 41.833 42.059 -0.209 0.000 1.175 123 L HN 0.255 nan 8.230 nan 0.000 0.473 124 N N 0.200 118.867 118.700 -0.055 0.000 2.080 124 N HA -0.077 4.663 4.740 0.000 0.000 0.189 124 N C 0.883 176.376 175.510 -0.028 0.000 1.036 124 N CA 1.081 54.111 53.050 -0.032 0.000 0.846 124 N CB 0.158 38.634 38.487 -0.019 0.000 1.015 124 N HN 0.235 nan 8.380 nan 0.000 0.423 125 L N 0.538 121.744 121.223 -0.029 0.000 3.034 125 L HA 0.369 4.709 4.340 0.000 0.000 0.245 125 L C -0.363 176.489 176.870 -0.030 0.000 1.295 125 L CA -0.106 54.720 54.840 -0.023 0.000 1.068 125 L CB 0.163 42.215 42.059 -0.013 0.000 1.426 125 L HN 0.049 nan 8.230 nan 0.000 0.531 126 R N -1.764 118.708 120.500 -0.047 0.000 2.774 126 R HA 0.481 4.821 4.340 0.000 0.000 0.272 126 R C 0.220 176.463 176.300 -0.095 0.000 1.000 126 R CA -0.454 55.611 56.100 -0.057 0.000 0.906 126 R CB 2.134 32.395 30.300 -0.065 0.000 1.227 126 R HN -0.195 nan 8.270 nan 0.000 0.468 127 T N 0.083 114.544 114.554 -0.155 0.000 3.018 127 T HA 0.294 4.645 4.350 0.000 0.000 0.246 127 T C -0.252 174.090 174.700 -0.598 0.000 1.026 127 T CA 0.681 62.552 62.100 -0.382 0.000 1.081 127 T CB 0.229 68.809 68.868 -0.481 0.000 0.970 127 T HN 0.236 nan 8.240 nan 0.000 0.475 128 F N -0.458 119.562 119.950 0.117 0.000 2.579 128 F HA 0.539 5.067 4.527 0.001 0.000 0.324 128 F C 1.144 176.942 175.800 -0.004 0.000 1.058 128 F CA -1.245 56.851 58.000 0.160 0.000 0.944 128 F CB 1.215 40.309 39.000 0.157 0.000 1.245 128 F HN -0.181 nan 8.300 nan 0.000 0.477 129 I N 0.716 121.370 120.570 0.139 0.000 2.091 129 I HA -0.298 3.872 4.170 0.000 0.000 0.239 129 I C 1.855 177.818 176.117 -0.256 0.000 1.061 129 I CA 1.845 62.991 61.300 -0.257 0.000 1.317 129 I CB -0.282 37.477 38.000 -0.400 0.000 1.031 129 I HN 0.550 nan 8.210 nan 0.000 0.401 130 L N 0.082 121.236 121.223 -0.115 0.000 2.599 130 L HA 0.095 4.435 4.340 0.000 0.000 0.230 130 L C 1.508 178.385 176.870 0.012 0.000 1.141 130 L CA 0.707 55.506 54.840 -0.069 0.000 0.877 130 L CB -0.031 42.024 42.059 -0.006 0.000 1.009 130 L HN 0.611 nan 8.230 nan 0.000 0.447 131 G N -0.967 107.871 108.800 0.063 0.000 2.195 131 G HA2 -0.220 3.740 3.960 0.000 0.000 0.224 131 G HA3 -0.220 3.740 3.960 0.000 0.000 0.224 131 G C 0.685 175.662 174.900 0.128 0.000 0.990 131 G CA -0.217 44.930 45.100 0.078 0.000 0.639 131 G HN 0.492 nan 8.290 nan 0.000 0.514 132 G N -0.540 108.349 108.800 0.148 0.000 2.590 132 G HA2 0.444 4.405 3.960 0.000 0.000 0.276 132 G HA3 0.444 4.405 3.960 0.000 0.000 0.276 132 G C 1.019 176.043 174.900 0.208 0.000 1.337 132 G CA 0.313 45.485 45.100 0.120 0.000 1.030 132 G HN 0.772 nan 8.290 nan 0.000 0.534 133 L N -1.008 120.283 121.223 0.114 0.000 2.529 133 L HA 0.332 4.672 4.340 0.000 0.000 0.223 133 L C 1.278 178.215 176.870 0.111 0.000 1.113 133 L CA 0.870 55.796 54.840 0.144 0.000 0.861 133 L CB -0.417 41.675 42.059 0.055 0.000 1.012 133 L HN 0.692 nan 8.230 nan 0.000 0.461 134 K N -2.131 118.162 120.400 -0.178 0.000 2.480 134 K HA 0.367 4.688 4.320 0.000 0.000 0.258 134 K C -0.823 175.140 176.600 -1.062 0.000 0.990 134 K CA -0.919 54.973 56.287 -0.659 0.000 0.857 134 K CB 0.881 33.082 32.500 -0.499 0.000 1.384 134 K HN -0.066 nan 8.250 nan 0.000 0.446 135 Y N -0.326 119.223 120.300 -1.251 0.000 2.279 135 Y HA 0.380 4.930 4.550 0.000 0.000 0.350 135 Y C 0.235 176.005 175.900 -0.216 0.000 1.288 135 Y CA -0.264 57.383 58.100 -0.754 0.000 1.547 135 Y CB 0.226 38.436 38.460 -0.417 0.000 1.381 135 Y HN 0.834 nan 8.280 nan 0.000 0.630 136 S N -0.752 115.121 115.700 0.288 0.000 2.806 136 S HA 0.722 5.192 4.470 0.000 0.000 0.306 136 S C 0.825 175.673 174.600 0.413 0.000 1.167 136 S CA -0.648 57.731 58.200 0.300 0.000 0.847 136 S CB 1.066 64.377 63.200 0.184 0.000 1.216 136 S HN 1.172 nan 8.310 nan 0.000 0.532 137 A N 0.676 123.711 122.820 0.358 0.000 1.940 137 A HA 0.148 4.469 4.320 0.000 0.000 0.219 137 A C 2.347 180.154 177.584 0.371 0.000 1.176 137 A CA 2.264 54.499 52.037 0.329 0.000 0.631 137 A CB -1.802 17.307 19.000 0.182 0.000 0.814 137 A HN 1.449 nan 8.150 nan 0.000 0.446 138 A N 0.442 123.441 122.820 0.297 0.000 1.873 138 A HA -0.259 4.061 4.320 0.000 0.000 0.218 138 A C 1.714 179.484 177.584 0.310 0.000 1.193 138 A CA 2.187 54.381 52.037 0.261 0.000 0.629 138 A CB -0.917 18.166 19.000 0.138 0.000 0.826 138 A HN 0.529 nan 8.150 nan 0.000 0.447 139 D N -0.567 120.053 120.400 0.368 0.000 2.117 139 D HA -0.083 4.557 4.640 0.000 0.000 0.197 139 D C 1.905 178.516 176.300 0.518 0.000 0.987 139 D CA 1.349 55.673 54.000 0.541 0.000 0.829 139 D CB -0.265 40.843 40.800 0.514 0.000 0.961 139 D HN 0.242 nan 8.370 nan 0.000 0.460 140 V N 1.223 121.393 119.914 0.426 0.000 2.223 140 V HA -0.276 3.844 4.120 0.000 0.000 0.244 140 V C 2.513 178.823 176.094 0.360 0.000 1.045 140 V CA 1.918 64.471 62.300 0.422 0.000 1.000 140 V CB -1.077 30.974 31.823 0.379 0.000 0.635 140 V HN 0.257 nan 8.190 nan 0.000 0.445 141 A N -0.887 122.047 122.820 0.189 0.000 1.915 141 A HA -0.338 3.982 4.320 0.000 0.000 0.220 141 A C 2.358 180.002 177.584 0.101 0.000 1.198 141 A CA 2.729 54.673 52.037 -0.155 0.000 0.647 141 A CB -1.305 17.479 19.000 -0.360 0.000 0.825 141 A HN 0.623 nan 8.150 nan 0.000 0.456 142 C N -3.579 115.890 119.300 0.282 0.000 2.508 142 C HA -0.085 4.375 4.460 0.000 0.000 0.280 142 C C 2.331 177.623 174.990 0.504 0.000 1.262 142 C CA 0.573 59.807 59.018 0.360 0.000 1.706 142 C CB -1.641 26.319 27.740 0.365 0.000 2.078 142 C HN 0.846 nan 8.230 nan 0.000 0.480 143 W N 1.590 123.195 121.300 0.509 0.000 2.325 143 W HA -0.103 4.557 4.660 -0.000 0.000 0.299 143 W C 2.308 178.977 176.519 0.251 0.000 1.215 143 W CA 2.067 59.615 57.345 0.339 0.000 1.244 143 W CB -0.613 28.866 29.460 0.032 0.000 1.140 143 W HN 0.400 nan 8.180 nan 0.000 0.523 144 G N -0.184 108.915 108.800 0.499 0.000 2.453 144 G HA2 -0.267 3.693 3.960 0.000 0.000 0.215 144 G HA3 -0.267 3.693 3.960 0.000 0.000 0.215 144 G C 1.624 176.635 174.900 0.185 0.000 1.201 144 G CA 1.822 47.133 45.100 0.351 0.000 0.784 144 G HN 0.456 nan 8.290 nan 0.000 0.545 145 A N 0.714 123.624 122.820 0.150 0.000 1.915 145 A HA -0.100 4.220 4.320 0.000 0.000 0.220 145 A C 2.456 180.066 177.584 0.043 0.000 1.198 145 A CA 1.772 53.862 52.037 0.089 0.000 0.647 145 A CB -0.591 18.450 19.000 0.068 0.000 0.825 145 A HN 0.369 nan 8.150 nan 0.000 0.456 146 L N -1.726 119.512 121.223 0.026 0.000 2.201 146 L HA -0.126 4.214 4.340 0.000 0.000 0.212 146 L C 2.857 179.620 176.870 -0.178 0.000 1.105 146 L CA 0.989 55.786 54.840 -0.071 0.000 0.775 146 L CB -0.583 41.439 42.059 -0.061 0.000 0.913 146 L HN 0.385 nan 8.230 nan 0.000 0.440 147 R N 0.126 120.481 120.500 -0.243 0.000 2.090 147 R HA -0.110 4.230 4.340 0.000 0.000 0.228 147 R C 2.635 178.808 176.300 -0.212 0.000 1.110 147 R CA 1.654 57.525 56.100 -0.383 0.000 0.973 147 R CB -0.172 29.720 30.300 -0.681 0.000 0.869 147 R HN 0.469 nan 8.270 nan 0.000 0.440 148 S N 0.171 115.882 115.700 0.018 0.000 2.355 148 S HA -0.139 4.331 4.470 0.000 0.000 0.222 148 S C 1.030 175.686 174.600 0.095 0.000 1.031 148 S CA 0.551 58.884 58.200 0.221 0.000 0.993 148 S CB -0.483 62.887 63.200 0.282 0.000 0.859 148 S HN 0.329 nan 8.310 nan 0.000 0.453 149 N N 1.210 119.927 118.700 0.028 0.000 2.421 149 N HA 0.274 5.015 4.740 0.000 0.000 0.260 149 N C 0.919 176.410 175.510 -0.031 0.000 1.173 149 N CA 0.019 53.072 53.050 0.004 0.000 0.960 149 N CB 0.197 38.678 38.487 -0.009 0.000 1.273 149 N HN 0.458 nan 8.380 nan 0.000 0.497 150 G N 3.253 112.045 108.800 -0.013 0.000 2.679 150 G HA2 -0.198 3.763 3.960 0.000 0.000 0.212 150 G HA3 -0.198 3.763 3.960 0.000 0.000 0.212 150 G C 1.244 176.126 174.900 -0.030 0.000 1.137 150 G CA 0.006 45.087 45.100 -0.032 0.000 0.787 150 G HN 0.615 nan 8.290 nan 0.000 0.534 151 M N 0.026 119.619 119.600 -0.011 0.000 2.117 151 M HA -0.106 4.374 4.480 0.000 0.000 0.262 151 M C 2.251 178.549 176.300 -0.003 0.000 1.065 151 M CA 1.346 56.654 55.300 0.014 0.000 1.114 151 M CB -0.275 32.350 32.600 0.042 0.000 1.361 151 M HN 0.250 nan 8.290 nan 0.000 0.408 152 C N 0.532 119.799 119.300 -0.055 0.000 2.422 152 C HA -0.037 4.423 4.460 0.000 0.000 0.286 152 C C 2.655 177.553 174.990 -0.154 0.000 1.412 152 C CA 0.534 59.486 59.018 -0.109 0.000 1.786 152 C CB -2.263 25.378 27.740 -0.166 0.000 1.835 152 C HN 0.808 nan 8.230 nan 0.000 0.533 153 G N 1.801 110.517 108.800 -0.139 0.000 2.459 153 G HA2 -0.264 3.696 3.960 0.000 0.000 0.217 153 G HA3 -0.264 3.696 3.960 0.000 0.000 0.217 153 G C 1.760 176.600 174.900 -0.100 0.000 1.183 153 G CA 1.547 46.558 45.100 -0.148 0.000 0.776 153 G HN 0.658 nan 8.290 nan 0.000 0.552 154 S N 0.674 116.345 115.700 -0.049 0.000 2.402 154 S HA 0.021 4.492 4.470 0.000 0.000 0.229 154 S C 2.298 176.896 174.600 -0.004 0.000 1.021 154 S CA 0.984 59.172 58.200 -0.020 0.000 0.974 154 S CB -0.325 62.873 63.200 -0.002 0.000 0.800 154 S HN 0.372 nan 8.310 nan 0.000 0.484 155 I N 1.076 121.653 120.570 0.011 0.000 2.361 155 I HA -0.090 4.080 4.170 0.000 0.000 0.251 155 I C 1.708 177.810 176.117 -0.025 0.000 1.133 155 I CA 0.821 62.140 61.300 0.031 0.000 1.413 155 I CB -0.461 37.551 38.000 0.019 0.000 1.073 155 I HN 0.269 nan 8.210 nan 0.000 0.424 156 I N -0.171 120.348 120.570 -0.085 0.000 4.139 156 I HA -0.069 4.101 4.170 0.000 0.000 0.146 156 I C 1.808 177.896 176.117 -0.048 0.000 1.406 156 I CA 0.038 61.281 61.300 -0.094 0.000 0.971 156 I CB -0.169 37.702 38.000 -0.216 0.000 1.710 156 I HN -0.019 nan 8.210 nan 0.000 0.898 157 K N 1.962 122.335 120.400 -0.045 0.000 2.985 157 K HA -0.279 4.041 4.320 0.000 0.000 0.277 157 K C -0.432 176.164 176.600 -0.007 0.000 1.075 157 K CA 1.522 57.796 56.287 -0.021 0.000 0.822 157 K CB -1.456 31.023 32.500 -0.035 0.000 1.211 157 K HN 0.924 nan 8.250 nan 0.000 0.458 158 N N -0.797 117.902 118.700 -0.002 0.000 5.958 158 N HA -0.076 4.664 4.740 0.000 0.000 0.123 158 N C -1.274 174.241 175.510 0.008 0.000 1.134 158 N CA -0.332 52.720 53.050 0.003 0.000 1.314 158 N CB -0.169 38.318 38.487 -0.000 0.000 1.504 158 N HN 0.018 nan 8.380 nan 0.000 1.068 159 K N 2.711 123.119 120.400 0.013 0.000 2.229 159 K HA 0.221 4.541 4.320 0.000 0.000 0.247 159 K C 1.318 177.930 176.600 0.019 0.000 1.117 159 K CA -0.474 55.822 56.287 0.015 0.000 1.036 159 K CB 1.266 33.779 32.500 0.022 0.000 1.654 159 K HN 0.191 nan 8.250 nan 0.000 0.405 160 V N 0.862 120.791 119.914 0.024 0.000 2.324 160 V HA -0.253 3.867 4.120 0.000 0.000 0.250 160 V C 0.099 176.205 176.094 0.019 0.000 1.060 160 V CA 1.865 64.184 62.300 0.033 0.000 1.042 160 V CB -0.398 31.461 31.823 0.060 0.000 0.650 160 V HN 0.616 nan 8.190 nan 0.000 0.450 161 D N -0.614 119.792 120.400 0.009 0.000 2.930 161 D HA 0.349 4.990 4.640 0.000 0.000 0.304 161 D C 1.270 177.581 176.300 0.018 0.000 1.298 161 D CA 0.260 54.263 54.000 0.004 0.000 0.949 161 D CB 0.667 41.460 40.800 -0.012 0.000 1.013 161 D HN 0.157 nan 8.370 nan 0.000 0.510 162 V N -0.524 119.403 119.914 0.021 0.000 2.314 162 V HA -0.500 3.620 4.120 0.000 0.000 0.256 162 V C 1.809 177.930 176.094 0.045 0.000 1.090 162 V CA 2.106 64.423 62.300 0.029 0.000 1.105 162 V CB -0.750 31.085 31.823 0.020 0.000 0.785 162 V HN 0.315 nan 8.190 nan 0.000 0.464 163 N N 0.800 119.520 118.700 0.033 0.000 2.058 163 N HA -0.086 4.655 4.740 0.000 0.000 0.191 163 N C 1.865 177.436 175.510 0.101 0.000 1.037 163 N CA 1.937 55.012 53.050 0.042 0.000 0.848 163 N CB -1.021 37.465 38.487 -0.003 0.000 1.021 163 N HN 0.525 nan 8.380 nan 0.000 0.422 164 V N 1.347 121.305 119.914 0.073 0.000 2.317 164 V HA -0.256 3.864 4.120 0.000 0.000 0.251 164 V C 2.246 178.518 176.094 0.296 0.000 1.065 164 V CA 1.848 64.242 62.300 0.157 0.000 1.049 164 V CB -0.714 31.144 31.823 0.058 0.000 0.651 164 V HN 0.305 nan 8.190 nan 0.000 0.450 165 S N -1.063 114.739 115.700 0.170 0.000 2.387 165 S HA -0.152 4.318 4.470 0.000 0.000 0.226 165 S C 2.077 176.795 174.600 0.197 0.000 1.026 165 S CA 1.358 59.652 58.200 0.157 0.000 0.972 165 S CB -0.311 62.934 63.200 0.076 0.000 0.814 165 S HN 0.582 nan 8.310 nan 0.000 0.477 166 R N -0.163 120.439 120.500 0.171 0.000 2.062 166 R HA -0.149 4.191 4.340 0.000 0.000 0.231 166 R C 2.175 178.579 176.300 0.173 0.000 1.136 166 R CA 1.612 57.792 56.100 0.134 0.000 0.948 166 R CB -0.569 29.785 30.300 0.090 0.000 0.845 166 R HN 0.524 nan 8.270 nan 0.000 0.430 167 W N 0.818 122.132 121.300 0.023 0.000 2.311 167 W HA -0.338 4.322 4.660 -0.000 0.000 0.326 167 W C 2.081 178.669 176.519 0.114 0.000 1.239 167 W CA 2.285 59.641 57.345 0.018 0.000 1.258 167 W CB -1.073 28.403 29.460 0.027 0.000 1.165 167 W HN 0.228 nan 8.180 nan 0.000 0.466 168 Y N 1.082 121.469 120.300 0.144 0.000 2.151 168 Y HA -0.324 4.226 4.550 0.000 0.000 0.284 168 Y C 2.702 178.619 175.900 0.027 0.000 1.166 168 Y CA 3.033 61.112 58.100 -0.035 0.000 1.163 168 Y CB -0.956 37.588 38.460 0.141 0.000 0.974 168 Y HN -0.069 nan 8.280 nan 0.000 0.511 169 T N 0.896 115.576 114.554 0.209 0.000 2.759 169 T HA -0.216 4.134 4.350 0.000 0.000 0.269 169 T C 1.747 176.398 174.700 -0.083 0.000 1.042 169 T CA 1.424 63.583 62.100 0.099 0.000 1.140 169 T CB -0.576 68.356 68.868 0.108 0.000 0.864 169 T HN 0.364 nan 8.240 nan 0.000 0.455 170 L N 0.920 122.044 121.223 -0.166 0.000 1.961 170 L HA 0.022 4.362 4.340 0.000 0.000 0.210 170 L C 2.192 178.830 176.870 -0.387 0.000 1.072 170 L CA 1.726 56.428 54.840 -0.230 0.000 0.749 170 L CB -0.647 41.272 42.059 -0.232 0.000 0.889 170 L HN 0.240 nan 8.230 nan 0.000 0.432 171 L N -0.386 120.422 121.223 -0.692 0.000 2.189 171 L HA -0.252 4.089 4.340 0.000 0.000 0.214 171 L C 2.564 178.827 176.870 -1.011 0.000 1.097 171 L CA 1.544 55.676 54.840 -1.180 0.000 0.764 171 L CB -0.725 40.102 42.059 -2.054 0.000 0.900 171 L HN 0.511 nan 8.230 nan 0.000 0.436 172 E N 0.482 120.316 120.200 -0.611 0.000 2.118 172 E HA -0.258 4.092 4.350 0.000 0.000 0.195 172 E C 2.293 178.780 176.600 -0.188 0.000 0.992 172 E CA 1.325 57.563 56.400 -0.271 0.000 0.804 172 E CB -0.029 29.652 29.700 -0.030 0.000 0.741 172 E HN 0.475 nan 8.360 nan 0.000 0.458 173 M N 0.630 120.121 119.600 -0.183 0.000 2.374 173 M HA -0.079 4.401 4.480 0.000 0.000 0.264 173 M C 0.575 176.815 176.300 -0.099 0.000 1.067 173 M CA 0.402 55.639 55.300 -0.106 0.000 1.103 173 M CB 0.042 32.591 32.600 -0.085 0.000 1.402 173 M HN -0.079 nan 8.290 nan 0.000 0.444 174 D N 0.966 121.272 120.400 -0.157 0.000 2.338 174 D HA 0.087 4.727 4.640 0.000 0.000 0.255 174 D C -1.812 174.472 176.300 -0.026 0.000 1.237 174 D CA -2.046 51.912 54.000 -0.070 0.000 0.883 174 D CB 1.149 41.921 40.800 -0.047 0.000 1.087 174 D HN -0.073 nan 8.370 nan 0.000 0.485 175 P HA -0.160 nan 4.420 nan 0.000 0.217 175 P C 1.387 178.670 177.300 -0.028 0.000 1.148 175 P CA 0.781 63.876 63.100 -0.009 0.000 0.834 175 P CB 0.211 31.907 31.700 -0.006 0.000 0.783 176 I N -2.704 117.838 120.570 -0.047 0.000 2.335 176 I HA -0.220 3.950 4.170 0.000 0.000 0.251 176 I C 1.934 177.880 176.117 -0.285 0.000 1.129 176 I CA 1.687 62.892 61.300 -0.159 0.000 1.402 176 I CB -0.828 37.056 38.000 -0.194 0.000 1.069 176 I HN -0.118 nan 8.210 nan 0.000 0.424 177 F N -0.386 119.366 119.950 -0.330 0.000 2.222 177 F HA 0.189 4.717 4.527 0.001 0.000 0.285 177 F C 2.529 178.143 175.800 -0.310 0.000 1.068 177 F CA 1.138 58.812 58.000 -0.545 0.000 1.265 177 F CB -1.231 37.077 39.000 -1.154 0.000 1.087 177 F HN -0.048 nan 8.300 nan 0.000 0.511 178 G N -0.841 107.940 108.800 -0.032 0.000 2.744 178 G HA2 -0.067 3.893 3.960 0.000 0.000 0.211 178 G HA3 -0.067 3.893 3.960 0.000 0.000 0.211 178 G C 1.198 176.181 174.900 0.137 0.000 1.143 178 G CA 0.305 45.461 45.100 0.093 0.000 0.788 178 G HN 0.343 nan 8.290 nan 0.000 0.534 179 E N -0.141 120.123 120.200 0.106 0.000 2.498 179 E HA 0.285 4.636 4.350 0.000 0.000 0.203 179 E C 2.466 179.177 176.600 0.185 0.000 1.013 179 E CA 0.139 56.621 56.400 0.137 0.000 0.927 179 E CB 0.461 30.213 29.700 0.087 0.000 1.012 179 E HN 0.317 nan 8.360 nan 0.000 0.482 180 A N 0.896 123.828 122.820 0.187 0.000 1.958 180 A HA -0.288 4.032 4.320 0.000 0.000 0.221 180 A C 1.892 179.719 177.584 0.404 0.000 1.178 180 A CA 2.065 54.256 52.037 0.257 0.000 0.642 180 A CB -0.664 18.500 19.000 0.273 0.000 0.816 180 A HN 0.326 nan 8.150 nan 0.000 0.453 181 H N 0.071 119.337 119.070 0.327 0.000 2.321 181 H HA -0.104 4.452 4.556 0.000 0.000 0.300 181 H C 1.564 177.035 175.328 0.238 0.000 1.087 181 H CA 2.006 58.260 56.048 0.343 0.000 1.319 181 H CB -0.103 29.802 29.762 0.238 0.000 1.379 181 H HN 0.425 nan 8.280 nan 0.000 0.501 182 D N -0.086 120.414 120.400 0.167 0.000 2.097 182 D HA -0.187 4.453 4.640 0.000 0.000 0.195 182 D C 2.056 178.382 176.300 0.043 0.000 0.989 182 D CA 1.108 55.151 54.000 0.072 0.000 0.827 182 D CB -0.836 40.043 40.800 0.130 0.000 0.966 182 D HN 0.379 nan 8.370 nan 0.000 0.456 183 F N 1.242 121.191 119.950 -0.002 0.000 2.115 183 F HA -0.257 4.270 4.527 0.000 0.000 0.300 183 F C 2.064 177.836 175.800 -0.047 0.000 1.092 183 F CA 1.102 59.093 58.000 -0.015 0.000 1.245 183 F CB -0.378 38.623 39.000 0.001 0.000 0.995 183 F HN -0.065 nan 8.300 nan 0.000 0.481 184 L N -0.521 120.624 121.223 -0.129 0.000 2.027 184 L HA -0.143 4.197 4.340 0.000 0.000 0.206 184 L C 2.764 179.466 176.870 -0.280 0.000 1.074 184 L CA 2.088 56.781 54.840 -0.245 0.000 0.745 184 L CB -1.243 40.733 42.059 -0.139 0.000 0.898 184 L HN 0.270 nan 8.230 nan 0.000 0.433 185 S N -1.057 114.474 115.700 -0.282 0.000 2.348 185 S HA -0.226 4.245 4.470 0.000 0.000 0.221 185 S C 2.085 176.589 174.600 -0.160 0.000 1.033 185 S CA 1.496 59.570 58.200 -0.210 0.000 1.010 185 S CB -0.141 62.946 63.200 -0.187 0.000 0.891 185 S HN 0.297 nan 8.310 nan 0.000 0.442 186 K N 1.393 121.699 120.400 -0.157 0.000 2.020 186 K HA 0.002 4.322 4.320 0.000 0.000 0.212 186 K C 2.453 178.929 176.600 -0.207 0.000 1.050 186 K CA 1.799 57.999 56.287 -0.145 0.000 0.929 186 K CB -0.892 31.537 32.500 -0.118 0.000 0.714 186 K HN 0.247 nan 8.250 nan 0.000 0.443 187 S N 0.559 116.045 115.700 -0.357 0.000 2.365 187 S HA -0.125 4.346 4.470 0.000 0.000 0.225 187 S C 1.833 176.303 174.600 -0.216 0.000 1.039 187 S CA 1.299 59.277 58.200 -0.371 0.000 1.033 187 S CB -0.314 62.531 63.200 -0.591 0.000 0.887 187 S HN 0.188 nan 8.310 nan 0.000 0.447 188 L N 0.749 121.859 121.223 -0.187 0.000 2.141 188 L HA -0.072 4.268 4.340 0.000 0.000 0.209 188 L C 2.344 179.161 176.870 -0.089 0.000 1.094 188 L CA 0.490 55.258 54.840 -0.120 0.000 0.763 188 L CB -0.461 41.536 42.059 -0.103 0.000 0.908 188 L HN 0.296 nan 8.230 nan 0.000 0.437 189 L N 0.140 121.309 121.223 -0.090 0.000 2.012 189 L HA -0.221 4.119 4.340 0.000 0.000 0.210 189 L C 2.517 179.352 176.870 -0.059 0.000 1.073 189 L CA 1.890 56.693 54.840 -0.063 0.000 0.748 189 L CB -0.712 41.313 42.059 -0.057 0.000 0.891 189 L HN 0.227 nan 8.230 nan 0.000 0.431 190 E N -0.384 119.771 120.200 -0.075 0.000 2.204 190 E HA -0.195 4.155 4.350 0.000 0.000 0.194 190 E C 2.359 178.927 176.600 -0.053 0.000 0.989 190 E CA 0.962 57.325 56.400 -0.062 0.000 0.824 190 E CB -0.385 29.271 29.700 -0.073 0.000 0.756 190 E HN 0.555 nan 8.360 nan 0.000 0.477 191 L N 0.512 121.698 121.223 -0.062 0.000 2.156 191 L HA -0.123 4.217 4.340 0.000 0.000 0.208 191 L C 2.239 179.088 176.870 -0.036 0.000 1.095 191 L CA 1.009 55.819 54.840 -0.049 0.000 0.770 191 L CB 0.059 42.085 42.059 -0.055 0.000 0.914 191 L HN -0.006 nan 8.230 nan 0.000 0.439 192 K N 0.039 120.418 120.400 -0.035 0.000 2.167 192 K HA -0.090 4.230 4.320 0.000 0.000 0.203 192 K C 1.998 178.585 176.600 -0.022 0.000 1.052 192 K CA 1.010 57.282 56.287 -0.026 0.000 0.956 192 K CB 0.157 32.643 32.500 -0.024 0.000 0.735 192 K HN 0.136 nan 8.250 nan 0.000 0.451 193 K N -0.529 119.856 120.400 -0.024 0.000 1.984 193 K HA -0.018 4.302 4.320 0.000 0.000 0.209 193 K C 2.056 178.646 176.600 -0.017 0.000 1.046 193 K CA 1.493 57.768 56.287 -0.019 0.000 0.934 193 K CB -0.243 32.244 32.500 -0.020 0.000 0.717 193 K HN -0.044 nan 8.250 nan 0.000 0.438 194 S N 0.809 116.497 115.700 -0.020 0.000 2.462 194 S HA -0.117 4.353 4.470 0.000 0.000 0.243 194 S C 1.140 175.732 174.600 -0.013 0.000 1.003 194 S CA 0.938 59.129 58.200 -0.016 0.000 0.970 194 S CB -0.180 63.008 63.200 -0.018 0.000 0.762 194 S HN 0.395 nan 8.310 nan 0.000 0.510 195 A N 1.758 124.570 122.820 -0.014 0.000 3.748 195 A HA 0.383 4.703 4.320 0.000 0.000 0.180 195 A C 0.648 178.227 177.584 -0.009 0.000 1.758 195 A CA -0.449 51.582 52.037 -0.011 0.000 1.736 195 A CB -0.634 18.359 19.000 -0.012 0.000 1.559 195 A HN 0.471 nan 8.150 nan 0.000 0.575 196 N N 0.000 118.695 118.700 -0.008 0.000 1.763 196 N HA 0.000 4.740 4.740 0.000 0.000 0.220 196 N CA 0.000 53.045 53.050 -0.008 0.000 0.885 196 N CB 0.000 38.481 38.487 -0.009 0.000 1.341 196 N HN 0.000 nan 8.380 nan 0.000 0.667