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 2hra_1_B DATA FIRST_RESID 16 DATA SEQUENCE GIKMPSTLTI NGKAPIVAYA ELIAARIVNA LAPNSIAIKL VDDKKAPAAK DATA SEQUENCE LDDATEDVFN KITSKFAAIF DNGDKEQVAK WVNLAQKELV IKNFAKLSQS DATA SEQUENCE LETLDSQLNL RTFILGGLKY SAADVACWGA LRSNGMCGSI IKNKVDVNVS DATA SEQUENCE RWYTLLEMDP IFGEAHDFLS KSLLELKK 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 16 G HA2 0.000 nan 3.960 nan 0.000 0.244 16 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 16 G C 0.000 174.876 174.900 -0.040 0.000 0.946 16 G CA 0.000 45.082 45.100 -0.031 0.000 0.502 17 I N -0.557 119.986 120.570 -0.046 0.000 1.556 17 I HA 0.317 4.487 4.170 0.000 0.000 0.310 17 I C -0.002 176.081 176.117 -0.057 0.000 3.208 17 I CA 0.619 61.877 61.300 -0.070 0.000 1.061 17 I CB -0.806 37.142 38.000 -0.087 0.000 2.592 17 I HN 0.428 nan 8.210 nan 0.000 0.697 18 K N 2.273 122.636 120.400 -0.062 0.000 2.715 18 K HA 0.740 5.060 4.320 0.000 0.000 0.248 18 K C 0.322 176.929 176.600 0.011 0.000 1.276 18 K CA 1.131 57.394 56.287 -0.040 0.000 1.209 18 K CB -0.547 31.926 32.500 -0.046 0.000 1.509 18 K HN 2.588 nan 8.250 nan 0.000 0.261 19 M N 0.842 120.450 119.600 0.014 0.000 4.044 19 M HA -0.113 4.367 4.480 0.000 0.000 0.157 19 M C -2.457 173.887 176.300 0.072 0.000 1.532 19 M CA 0.061 55.376 55.300 0.026 0.000 1.096 19 M CB -1.931 30.670 32.600 0.001 0.000 1.346 19 M HN 0.243 nan 8.290 nan 0.000 0.193 20 P HA 0.617 nan 4.420 nan 0.000 0.287 20 P C -0.208 177.147 177.300 0.092 0.000 1.294 20 P CA -0.009 63.147 63.100 0.092 0.000 0.776 20 P CB 1.215 32.947 31.700 0.054 0.000 0.889 21 S N 1.556 117.341 115.700 0.141 0.000 2.669 21 S HA 0.488 4.958 4.470 0.000 0.000 0.270 21 S C 0.168 174.813 174.600 0.076 0.000 1.225 21 S CA -0.129 58.140 58.200 0.115 0.000 0.991 21 S CB 0.448 63.753 63.200 0.175 0.000 0.987 21 S HN 0.418 nan 8.310 nan 0.000 0.552 22 T N 2.288 116.878 114.554 0.060 0.000 2.792 22 T HA 0.483 4.833 4.350 0.000 0.000 0.280 22 T C -1.103 173.626 174.700 0.048 0.000 0.990 22 T CA -0.409 61.719 62.100 0.046 0.000 0.960 22 T CB 0.961 69.851 68.868 0.037 0.000 0.939 22 T HN 0.317 nan 8.240 nan 0.000 0.439 23 L N 3.798 125.047 121.223 0.043 0.000 2.305 23 L HA 0.595 4.935 4.340 0.000 0.000 0.284 23 L C -0.257 176.641 176.870 0.046 0.000 1.013 23 L CA 0.040 54.906 54.840 0.043 0.000 0.819 23 L CB 1.350 43.428 42.059 0.033 0.000 1.227 23 L HN 0.560 nan 8.230 nan 0.000 0.417 24 T N 6.380 120.960 114.554 0.043 0.000 2.767 24 T HA 0.590 4.940 4.350 0.000 0.000 0.284 24 T C -0.221 174.502 174.700 0.040 0.000 0.973 24 T CA -0.256 61.869 62.100 0.041 0.000 0.996 24 T CB 0.754 69.641 68.868 0.031 0.000 0.927 24 T HN 0.313 nan 8.240 nan 0.000 0.456 25 I N 3.573 124.169 120.570 0.045 0.000 2.474 25 I HA 0.364 4.534 4.170 0.000 0.000 0.294 25 I C 0.065 176.187 176.117 0.009 0.000 1.005 25 I CA -0.956 60.361 61.300 0.029 0.000 1.113 25 I CB 1.828 39.856 38.000 0.048 0.000 1.289 25 I HN 0.522 nan 8.210 nan 0.000 0.436 26 N N 3.807 122.504 118.700 -0.006 0.000 2.462 26 N HA 0.275 5.015 4.740 0.000 0.000 0.242 26 N C 1.036 176.531 175.510 -0.025 0.000 1.010 26 N CA -0.182 52.861 53.050 -0.011 0.000 0.939 26 N CB 1.538 40.023 38.487 -0.004 0.000 1.127 26 N HN 0.782 nan 8.380 nan 0.000 0.509 27 G N 2.618 111.402 108.800 -0.025 0.000 2.498 27 G HA2 -0.167 3.793 3.960 0.000 0.000 0.219 27 G HA3 -0.167 3.793 3.960 0.000 0.000 0.219 27 G C 1.056 175.952 174.900 -0.007 0.000 1.119 27 G CA 0.605 45.690 45.100 -0.026 0.000 0.766 27 G HN 0.428 nan 8.290 nan 0.000 0.552 28 K N 0.504 120.901 120.400 -0.004 0.000 2.372 28 K HA 0.404 4.724 4.320 0.000 0.000 0.200 28 K C 0.953 177.557 176.600 0.007 0.000 1.022 28 K CA -0.303 55.988 56.287 0.006 0.000 1.125 28 K CB 0.371 32.874 32.500 0.005 0.000 0.855 28 K HN 0.227 nan 8.250 nan 0.000 0.524 29 A N 2.577 125.398 122.820 0.000 0.000 2.546 29 A HA 0.147 4.467 4.320 0.000 0.000 0.243 29 A C -1.359 176.233 177.584 0.013 0.000 1.063 29 A CA -0.672 51.367 52.037 0.003 0.000 0.757 29 A CB 0.093 19.090 19.000 -0.006 0.000 0.991 29 A HN -0.007 nan 8.150 nan 0.000 0.503 30 P HA -0.056 nan 4.420 nan 0.000 0.218 30 P C 0.005 177.326 177.300 0.036 0.000 1.148 30 P CA 1.189 64.305 63.100 0.027 0.000 0.822 30 P CB 0.054 31.768 31.700 0.023 0.000 0.784 31 I N -0.424 120.166 120.570 0.034 0.000 2.405 31 I HA 0.147 4.317 4.170 0.000 0.000 0.280 31 I C -0.289 175.848 176.117 0.033 0.000 1.027 31 I CA -1.039 60.290 61.300 0.049 0.000 1.161 31 I CB 1.798 39.825 38.000 0.045 0.000 1.300 31 I HN -0.367 nan 8.210 nan 0.000 0.463 32 V N 5.117 125.047 119.914 0.025 0.000 2.637 32 V HA 0.095 4.215 4.120 0.000 0.000 0.296 32 V C 1.204 177.222 176.094 -0.127 0.000 1.046 32 V CA -0.304 61.923 62.300 -0.122 0.000 1.066 32 V CB 1.435 33.061 31.823 -0.328 0.000 0.968 32 V HN 0.863 nan 8.190 nan 0.000 0.483 33 A N 4.507 127.256 122.820 -0.119 0.000 3.046 33 A HA 0.160 4.480 4.320 0.000 0.000 0.259 33 A C 0.828 178.412 177.584 0.001 0.000 1.843 33 A CA 0.044 52.070 52.037 -0.018 0.000 1.451 33 A CB -0.950 18.057 19.000 0.012 0.000 1.025 33 A HN 0.907 nan 8.150 nan 0.000 0.625 34 Y N 0.566 120.940 120.300 0.122 0.000 2.242 34 Y HA -0.168 4.382 4.550 0.000 0.000 0.291 34 Y C 2.601 178.589 175.900 0.147 0.000 1.137 34 Y CA 1.517 59.711 58.100 0.157 0.000 1.181 34 Y CB -0.086 38.502 38.460 0.212 0.000 0.989 34 Y HN 0.603 nan 8.280 nan 0.000 0.527 35 A N 0.409 123.392 122.820 0.273 0.000 1.883 35 A HA -0.244 4.076 4.320 0.000 0.000 0.217 35 A C 1.928 179.720 177.584 0.347 0.000 1.186 35 A CA 2.087 54.257 52.037 0.222 0.000 0.624 35 A CB -0.616 18.338 19.000 -0.076 0.000 0.822 35 A HN 0.413 nan 8.150 nan 0.000 0.444 36 E N -0.500 119.889 120.200 0.314 0.000 2.051 36 E HA -0.174 4.176 4.350 0.000 0.000 0.192 36 E C 1.924 178.593 176.600 0.115 0.000 0.991 36 E CA 1.261 57.809 56.400 0.246 0.000 0.799 36 E CB -0.409 29.395 29.700 0.175 0.000 0.748 36 E HN 0.508 nan 8.360 nan 0.000 0.449 37 L N 0.713 121.989 121.223 0.088 0.000 2.012 37 L HA -0.138 4.202 4.340 0.000 0.000 0.210 37 L C 1.986 178.836 176.870 -0.034 0.000 1.073 37 L CA 1.698 56.554 54.840 0.027 0.000 0.748 37 L CB -0.458 41.636 42.059 0.059 0.000 0.891 37 L HN 0.168 nan 8.230 nan 0.000 0.431 38 I N -0.331 120.228 120.570 -0.018 0.000 2.286 38 I HA -0.270 3.900 4.170 0.000 0.000 0.248 38 I C 2.619 178.643 176.117 -0.155 0.000 1.115 38 I CA 1.066 62.246 61.300 -0.201 0.000 1.392 38 I CB -0.689 37.066 38.000 -0.409 0.000 1.065 38 I HN 0.388 nan 8.210 nan 0.000 0.418 39 A N 0.956 123.781 122.820 0.008 0.000 1.892 39 A HA -0.258 4.062 4.320 0.000 0.000 0.218 39 A C 2.557 180.171 177.584 0.050 0.000 1.188 39 A CA 2.196 54.287 52.037 0.091 0.000 0.631 39 A CB -0.956 17.980 19.000 -0.106 0.000 0.822 39 A HN 0.443 nan 8.150 nan 0.000 0.447 40 A N -0.508 122.284 122.820 -0.046 0.000 1.933 40 A HA -0.164 4.156 4.320 0.000 0.000 0.218 40 A C 2.226 179.703 177.584 -0.178 0.000 1.175 40 A CA 1.641 53.604 52.037 -0.123 0.000 0.628 40 A CB -0.442 18.493 19.000 -0.110 0.000 0.814 40 A HN 0.566 nan 8.150 nan 0.000 0.444 41 R N -0.574 119.814 120.500 -0.188 0.000 2.096 41 R HA -0.024 4.316 4.340 0.000 0.000 0.235 41 R C 1.951 178.141 176.300 -0.184 0.000 1.127 41 R CA 1.548 57.515 56.100 -0.222 0.000 0.968 41 R CB -0.463 29.683 30.300 -0.257 0.000 0.861 41 R HN 0.584 nan 8.270 nan 0.000 0.440 42 I N -0.024 120.457 120.570 -0.148 0.000 2.142 42 I HA -0.286 3.884 4.170 0.000 0.000 0.240 42 I C 2.192 178.186 176.117 -0.204 0.000 1.078 42 I CA 1.195 62.421 61.300 -0.123 0.000 1.343 42 I CB -0.321 37.663 38.000 -0.026 0.000 1.046 42 I HN -0.026 nan 8.210 nan 0.000 0.405 43 V N 1.294 121.067 119.914 -0.235 0.000 2.252 43 V HA -0.332 3.788 4.120 0.000 0.000 0.249 43 V C 2.143 178.051 176.094 -0.310 0.000 1.056 43 V CA 2.209 64.292 62.300 -0.361 0.000 1.022 43 V CB -0.873 30.595 31.823 -0.591 0.000 0.641 43 V HN 0.471 nan 8.190 nan 0.000 0.445 44 N N 0.134 118.674 118.700 -0.267 0.000 2.289 44 N HA -0.082 4.658 4.740 0.000 0.000 0.184 44 N C 1.785 177.202 175.510 -0.157 0.000 1.016 44 N CA 1.441 54.370 53.050 -0.203 0.000 0.872 44 N CB -0.428 37.949 38.487 -0.184 0.000 0.973 44 N HN 0.529 nan 8.380 nan 0.000 0.433 45 A N 0.529 123.256 122.820 -0.154 0.000 1.930 45 A HA -0.007 4.313 4.320 0.000 0.000 0.217 45 A C 2.060 179.575 177.584 -0.114 0.000 1.175 45 A CA 0.909 52.874 52.037 -0.120 0.000 0.627 45 A CB -0.326 18.611 19.000 -0.106 0.000 0.815 45 A HN 0.244 nan 8.150 nan 0.000 0.443 46 L N -2.166 118.972 121.223 -0.141 0.000 2.616 46 L HA 0.364 4.704 4.340 0.000 0.000 0.229 46 L C 0.731 177.534 176.870 -0.111 0.000 1.110 46 L CA 0.488 55.250 54.840 -0.130 0.000 0.884 46 L CB 0.302 42.261 42.059 -0.166 0.000 1.115 46 L HN 0.347 nan 8.230 nan 0.000 0.481 47 A N 0.692 123.440 122.820 -0.121 0.000 3.124 47 A HA 0.467 4.787 4.320 0.000 0.000 0.295 47 A C -2.709 174.816 177.584 -0.098 0.000 1.199 47 A CA -0.811 51.171 52.037 -0.092 0.000 0.845 47 A CB 0.030 18.981 19.000 -0.083 0.000 1.381 47 A HN -0.193 nan 8.150 nan 0.000 0.537 48 P HA 0.056 nan 4.420 nan 0.000 0.267 48 P C 0.454 177.719 177.300 -0.058 0.000 1.200 48 P CA 0.654 63.711 63.100 -0.073 0.000 0.772 48 P CB 0.403 32.071 31.700 -0.053 0.000 0.855 49 N N 0.174 118.837 118.700 -0.061 0.000 2.776 49 N HA -0.141 4.599 4.740 0.000 0.000 0.250 49 N C 0.628 176.122 175.510 -0.027 0.000 1.112 49 N CA 0.976 54.003 53.050 -0.038 0.000 0.733 49 N CB -1.365 37.111 38.487 -0.019 0.000 1.097 49 N HN 0.276 nan 8.380 nan 0.000 0.558 50 S N -0.507 115.153 115.700 -0.066 0.000 2.406 50 S HA 0.234 4.704 4.470 0.000 0.000 0.224 50 S C 0.907 175.499 174.600 -0.014 0.000 1.030 50 S CA 0.463 58.640 58.200 -0.039 0.000 0.958 50 S CB 0.667 63.734 63.200 -0.222 0.000 0.811 50 S HN 0.364 nan 8.310 nan 0.000 0.489 51 I N 1.194 121.708 120.570 -0.094 0.000 2.468 51 I HA 0.419 4.589 4.170 0.000 0.000 0.285 51 I C -0.547 175.546 176.117 -0.040 0.000 1.039 51 I CA -0.747 60.522 61.300 -0.052 0.000 1.074 51 I CB 1.736 39.665 38.000 -0.118 0.000 1.228 51 I HN 0.023 nan 8.210 nan 0.000 0.436 52 A N 7.966 130.787 122.820 0.001 0.000 2.354 52 A HA 0.623 4.943 4.320 0.000 0.000 0.281 52 A C -0.237 177.361 177.584 0.023 0.000 1.174 52 A CA -0.115 51.929 52.037 0.012 0.000 0.828 52 A CB -0.071 18.944 19.000 0.025 0.000 1.099 52 A HN 0.684 nan 8.150 nan 0.000 0.516 53 I N 2.987 123.577 120.570 0.034 0.000 2.315 53 I HA 0.293 4.464 4.170 0.000 0.000 0.291 53 I C 0.230 176.433 176.117 0.145 0.000 1.006 53 I CA -0.070 61.275 61.300 0.075 0.000 1.265 53 I CB 1.287 39.305 38.000 0.030 0.000 1.387 53 I HN 0.628 nan 8.210 nan 0.000 0.475 54 K N 6.052 126.520 120.400 0.112 0.000 2.385 54 K HA 0.630 4.950 4.320 0.000 0.000 0.248 54 K C -1.379 175.263 176.600 0.070 0.000 0.955 54 K CA -0.926 55.411 56.287 0.083 0.000 0.816 54 K CB 2.691 35.221 32.500 0.049 0.000 1.250 54 K HN 0.319 nan 8.250 nan 0.000 0.434 55 L N 2.996 124.236 121.223 0.028 0.000 2.329 55 L HA 0.497 4.837 4.340 0.000 0.000 0.279 55 L C -0.362 176.504 176.870 -0.007 0.000 1.014 55 L CA -0.727 54.112 54.840 -0.001 0.000 0.814 55 L CB 1.663 43.687 42.059 -0.059 0.000 1.257 55 L HN 0.523 nan 8.230 nan 0.000 0.424 56 V N 0.279 120.190 119.914 -0.005 0.000 3.019 56 V HA 0.660 4.780 4.120 0.000 0.000 0.317 56 V C -0.865 175.221 176.094 -0.013 0.000 1.094 56 V CA -0.758 61.538 62.300 -0.007 0.000 1.000 56 V CB 2.393 34.216 31.823 0.000 0.000 1.060 56 V HN 0.746 nan 8.190 nan 0.000 0.443 57 D N 0.944 121.337 120.400 -0.011 0.000 2.552 57 D HA 0.419 5.059 4.640 0.000 0.000 0.285 57 D C -1.450 174.847 176.300 -0.005 0.000 1.206 57 D CA 0.119 54.113 54.000 -0.011 0.000 0.826 57 D CB 0.302 41.093 40.800 -0.016 0.000 1.179 57 D HN 0.814 nan 8.370 nan 0.000 0.508 58 D N 0.757 121.155 120.400 -0.002 0.000 2.478 58 D HA 0.213 4.853 4.640 0.000 0.000 0.240 58 D C 0.927 177.229 176.300 0.003 0.000 1.364 58 D CA -0.374 53.627 54.000 0.001 0.000 0.987 58 D CB 1.031 41.832 40.800 0.001 0.000 1.328 58 D HN 0.118 nan 8.370 nan 0.000 0.584 59 K N 2.986 123.389 120.400 0.005 0.000 2.280 59 K HA -0.099 4.221 4.320 0.000 0.000 0.202 59 K C 1.134 177.738 176.600 0.007 0.000 1.047 59 K CA 1.085 57.376 56.287 0.007 0.000 0.942 59 K CB -0.513 31.991 32.500 0.008 0.000 0.739 59 K HN 0.450 nan 8.250 nan 0.000 0.457 60 K N 0.717 121.121 120.400 0.006 0.000 3.141 60 K HA 0.513 4.833 4.320 0.000 0.000 0.248 60 K C -0.524 176.080 176.600 0.007 0.000 1.282 60 K CA 0.075 56.366 56.287 0.007 0.000 1.251 60 K CB 0.241 32.744 32.500 0.006 0.000 1.533 60 K HN 0.397 nan 8.250 nan 0.000 0.409 61 A N 1.357 124.182 122.820 0.007 0.000 2.606 61 A HA 0.544 4.864 4.320 0.000 0.000 0.293 61 A C -2.886 174.704 177.584 0.010 0.000 1.082 61 A CA -1.502 50.540 52.037 0.008 0.000 0.685 61 A CB 0.967 19.971 19.000 0.007 0.000 1.284 61 A HN 0.032 nan 8.150 nan 0.000 0.408 62 P HA 0.261 nan 4.420 nan 0.000 0.266 62 P C 0.929 178.237 177.300 0.013 0.000 1.193 62 P CA 0.698 63.807 63.100 0.015 0.000 0.770 62 P CB 0.721 32.432 31.700 0.018 0.000 0.836 63 A N 2.082 124.911 122.820 0.015 0.000 1.969 63 A HA 0.296 4.616 4.320 0.000 0.000 0.218 63 A C 0.992 178.583 177.584 0.013 0.000 1.169 63 A CA 1.783 53.826 52.037 0.009 0.000 0.635 63 A CB -0.540 18.467 19.000 0.012 0.000 0.810 63 A HN 0.695 nan 8.150 nan 0.000 0.445 64 A N -1.378 121.457 122.820 0.025 0.000 2.594 64 A HA 0.684 5.004 4.320 0.000 0.000 0.295 64 A C -0.663 176.942 177.584 0.036 0.000 1.071 64 A CA -0.513 51.545 52.037 0.034 0.000 0.685 64 A CB 1.091 20.120 19.000 0.049 0.000 1.285 64 A HN 0.200 nan 8.150 nan 0.000 0.405 65 K N 1.418 121.839 120.400 0.036 0.000 2.615 65 K HA 0.527 4.847 4.320 0.000 0.000 0.249 65 K C -2.185 174.437 176.600 0.038 0.000 0.977 65 K CA -0.553 55.754 56.287 0.033 0.000 0.833 65 K CB 1.450 33.966 32.500 0.027 0.000 1.208 65 K HN 0.624 nan 8.250 nan 0.000 0.443 66 L N 5.356 126.602 121.223 0.039 0.000 2.265 66 L HA 0.329 4.669 4.340 0.000 0.000 0.289 66 L C -0.089 176.803 176.870 0.037 0.000 1.033 66 L CA 0.775 55.642 54.840 0.045 0.000 0.814 66 L CB 0.497 42.587 42.059 0.051 0.000 1.203 66 L HN 0.908 nan 8.230 nan 0.000 0.423 67 D N 2.248 122.671 120.400 0.038 0.000 3.899 67 D HA -0.320 4.320 4.640 0.000 0.000 0.146 67 D C 0.277 176.591 176.300 0.022 0.000 0.820 67 D CA 1.979 55.996 54.000 0.029 0.000 1.056 67 D CB -0.225 40.590 40.800 0.025 0.000 0.474 67 D HN 0.666 nan 8.370 nan 0.000 0.457 68 D N 1.088 121.498 120.400 0.017 0.000 2.339 68 D HA 0.371 5.011 4.640 0.000 0.000 0.217 68 D C 0.188 176.497 176.300 0.015 0.000 1.050 68 D CA 0.600 54.608 54.000 0.014 0.000 0.856 68 D CB -0.026 40.780 40.800 0.010 0.000 0.922 68 D HN 0.425 nan 8.370 nan 0.000 0.518 69 A N 0.664 123.494 122.820 0.017 0.000 2.309 69 A HA 0.403 4.723 4.320 0.000 0.000 0.290 69 A C 1.254 178.852 177.584 0.023 0.000 1.206 69 A CA -0.300 51.748 52.037 0.018 0.000 0.850 69 A CB 0.343 19.353 19.000 0.017 0.000 1.118 69 A HN 0.115 nan 8.150 nan 0.000 0.523 70 T N -0.401 114.166 114.554 0.022 0.000 3.010 70 T HA 0.251 4.601 4.350 0.000 0.000 0.257 70 T C 0.244 174.961 174.700 0.029 0.000 1.020 70 T CA 0.184 62.300 62.100 0.026 0.000 0.938 70 T CB -0.034 68.847 68.868 0.021 0.000 1.049 70 T HN 0.647 nan 8.240 nan 0.000 0.522 71 E N 1.391 121.607 120.200 0.028 0.000 2.183 71 E HA 0.384 4.734 4.350 0.000 0.000 0.271 71 E C -0.999 175.623 176.600 0.037 0.000 0.919 71 E CA -0.758 55.660 56.400 0.030 0.000 0.781 71 E CB 1.266 30.979 29.700 0.023 0.000 1.140 71 E HN 0.138 nan 8.360 nan 0.000 0.402 72 D N 1.489 121.918 120.400 0.049 0.000 2.689 72 D HA -0.172 4.468 4.640 0.000 0.000 0.237 72 D C 0.559 176.904 176.300 0.074 0.000 1.148 72 D CA 0.235 54.274 54.000 0.065 0.000 0.656 72 D CB -0.631 40.199 40.800 0.050 0.000 1.050 72 D HN 0.234 nan 8.370 nan 0.000 0.426 73 V N -0.317 119.649 119.914 0.087 0.000 2.358 73 V HA -0.221 3.899 4.120 0.000 0.000 0.246 73 V C 1.918 178.064 176.094 0.086 0.000 1.047 73 V CA 2.016 64.363 62.300 0.078 0.000 1.035 73 V CB -0.518 31.352 31.823 0.080 0.000 0.658 73 V HN 0.529 nan 8.190 nan 0.000 0.452 74 F N 1.853 121.805 119.950 0.003 0.000 2.075 74 F HA -0.178 4.349 4.527 0.000 0.000 0.297 74 F C 2.343 178.116 175.800 -0.045 0.000 1.113 74 F CA 1.959 59.947 58.000 -0.020 0.000 1.218 74 F CB -0.356 38.638 39.000 -0.009 0.000 0.984 74 F HN 0.168 nan 8.300 nan 0.000 0.472 75 N N 0.650 119.404 118.700 0.089 0.000 2.289 75 N HA -0.148 4.592 4.740 0.000 0.000 0.184 75 N C 1.650 177.109 175.510 -0.085 0.000 1.016 75 N CA 1.179 54.220 53.050 -0.014 0.000 0.872 75 N CB -0.291 38.243 38.487 0.077 0.000 0.973 75 N HN 0.430 nan 8.380 nan 0.000 0.433 76 K N 0.329 120.697 120.400 -0.054 0.000 2.116 76 K HA 0.116 4.437 4.320 0.000 0.000 0.203 76 K C 2.002 178.567 176.600 -0.058 0.000 1.052 76 K CA 0.450 56.710 56.287 -0.045 0.000 0.952 76 K CB 0.079 32.571 32.500 -0.013 0.000 0.729 76 K HN 0.127 nan 8.250 nan 0.000 0.446 77 I N 1.352 121.874 120.570 -0.082 0.000 2.127 77 I HA -0.302 3.868 4.170 0.000 0.000 0.241 77 I C 2.596 178.695 176.117 -0.031 0.000 1.075 77 I CA 1.809 63.103 61.300 -0.010 0.000 1.334 77 I CB -0.748 37.174 38.000 -0.129 0.000 1.040 77 I HN 0.311 nan 8.210 nan 0.000 0.405 78 T N -2.733 111.599 114.554 -0.369 0.000 2.951 78 T HA -0.047 4.303 4.350 0.000 0.000 0.268 78 T C 1.932 176.602 174.700 -0.050 0.000 1.073 78 T CA 1.288 63.139 62.100 -0.416 0.000 1.134 78 T CB -0.261 68.140 68.868 -0.779 0.000 0.884 78 T HN 0.167 nan 8.240 nan 0.000 0.479 79 S N 1.472 117.130 115.700 -0.071 0.000 2.371 79 S HA 0.029 4.499 4.470 0.000 0.000 0.224 79 S C 1.981 176.546 174.600 -0.059 0.000 1.029 79 S CA 1.180 59.359 58.200 -0.035 0.000 0.978 79 S CB -0.288 62.885 63.200 -0.045 0.000 0.833 79 S HN 0.677 nan 8.310 nan 0.000 0.466 80 K N 0.643 120.968 120.400 -0.124 0.000 2.026 80 K HA -0.032 4.288 4.320 0.000 0.000 0.208 80 K C 0.041 176.367 176.600 -0.457 0.000 1.048 80 K CA 1.208 57.288 56.287 -0.346 0.000 0.929 80 K CB -0.162 32.035 32.500 -0.505 0.000 0.713 80 K HN 0.301 nan 8.250 nan 0.000 0.439 81 F N 0.665 120.656 119.950 0.069 0.000 2.894 81 F HA 0.322 4.849 4.527 0.000 0.000 0.310 81 F C 1.198 177.088 175.800 0.151 0.000 1.204 81 F CA -0.440 57.620 58.000 0.100 0.000 1.290 81 F CB 0.483 39.560 39.000 0.128 0.000 1.317 81 F HN 0.096 nan 8.300 nan 0.000 0.545 82 A N 0.613 123.533 122.820 0.166 0.000 1.972 82 A HA -0.112 4.208 4.320 0.000 0.000 0.219 82 A C 2.453 180.103 177.584 0.109 0.000 1.169 82 A CA 1.728 53.853 52.037 0.146 0.000 0.635 82 A CB -0.640 18.399 19.000 0.065 0.000 0.810 82 A HN 0.494 nan 8.150 nan 0.000 0.446 83 A N -0.432 122.432 122.820 0.073 0.000 2.019 83 A HA -0.034 4.286 4.320 0.000 0.000 0.219 83 A C 2.054 179.627 177.584 -0.018 0.000 1.164 83 A CA 1.517 53.571 52.037 0.029 0.000 0.644 83 A CB -0.472 18.544 19.000 0.026 0.000 0.805 83 A HN 0.512 nan 8.150 nan 0.000 0.449 84 I N -2.241 118.303 120.570 -0.044 0.000 2.296 84 I HA -0.050 4.120 4.170 0.000 0.000 0.242 84 I C 0.243 176.139 176.117 -0.368 0.000 1.087 84 I CA 0.542 61.684 61.300 -0.262 0.000 1.393 84 I CB -0.070 37.690 38.000 -0.401 0.000 1.093 84 I HN 0.224 nan 8.210 nan 0.000 0.421 85 F N 2.447 122.415 119.950 0.031 0.000 2.626 85 F HA 0.056 4.583 4.527 0.000 0.000 0.353 85 F C 0.495 176.311 175.800 0.027 0.000 1.230 85 F CA -0.507 57.509 58.000 0.028 0.000 1.298 85 F CB -0.316 38.700 39.000 0.027 0.000 1.670 85 F HN 0.191 nan 8.300 nan 0.000 0.633 86 D N -0.607 119.853 120.400 0.100 0.000 2.463 86 D HA 0.185 4.825 4.640 0.000 0.000 0.224 86 D C -0.507 175.831 176.300 0.064 0.000 1.174 86 D CA -0.391 53.648 54.000 0.066 0.000 0.829 86 D CB -0.158 40.651 40.800 0.016 0.000 0.993 86 D HN 0.293 nan 8.370 nan 0.000 0.497 87 N N -1.785 116.970 118.700 0.093 0.000 6.592 87 N HA 0.291 5.031 4.740 0.000 0.000 0.120 87 N C -0.375 175.189 175.510 0.089 0.000 1.490 87 N CA 0.306 53.410 53.050 0.089 0.000 1.861 87 N CB -0.245 38.279 38.487 0.062 0.000 1.184 87 N HN 0.192 nan 8.380 nan 0.000 0.907 88 G N 0.035 108.899 108.800 0.106 0.000 2.510 88 G HA2 0.359 4.319 3.960 0.000 0.000 0.280 88 G HA3 0.359 4.319 3.960 0.000 0.000 0.280 88 G C -0.628 174.332 174.900 0.100 0.000 1.386 88 G CA -0.157 45.001 45.100 0.096 0.000 1.047 88 G HN 0.757 nan 8.290 nan 0.000 0.527 89 D N -0.909 119.548 120.400 0.093 0.000 2.772 89 D HA -0.054 4.587 4.640 0.000 0.000 0.227 89 D C 1.386 177.750 176.300 0.106 0.000 1.114 89 D CA 0.273 54.327 54.000 0.091 0.000 0.832 89 D CB 0.707 41.561 40.800 0.090 0.000 1.154 89 D HN 0.170 nan 8.370 nan 0.000 0.514 90 K N 2.735 123.189 120.400 0.091 0.000 2.103 90 K HA -0.140 4.180 4.320 0.000 0.000 0.207 90 K C 1.690 178.346 176.600 0.094 0.000 1.048 90 K CA 1.372 57.715 56.287 0.094 0.000 0.930 90 K CB -0.081 32.462 32.500 0.073 0.000 0.716 90 K HN 0.577 nan 8.250 nan 0.000 0.444 91 E N -0.294 119.954 120.200 0.079 0.000 2.106 91 E HA -0.156 4.195 4.350 0.000 0.000 0.192 91 E C 1.927 178.580 176.600 0.087 0.000 0.984 91 E CA 0.869 57.310 56.400 0.068 0.000 0.806 91 E CB 0.166 29.895 29.700 0.048 0.000 0.750 91 E HN 0.194 nan 8.360 nan 0.000 0.458 92 Q N -0.136 119.740 119.800 0.127 0.000 2.137 92 Q HA -0.072 4.269 4.340 0.000 0.000 0.198 92 Q C 2.401 178.585 176.000 0.306 0.000 0.960 92 Q CA 0.688 56.613 55.803 0.204 0.000 0.847 92 Q CB -0.324 28.552 28.738 0.230 0.000 0.915 92 Q HN 0.211 nan 8.270 nan 0.000 0.448 93 V N 1.680 121.742 119.914 0.246 0.000 2.252 93 V HA -0.328 3.792 4.120 0.000 0.000 0.249 93 V C 2.420 178.662 176.094 0.247 0.000 1.056 93 V CA 2.154 64.614 62.300 0.266 0.000 1.022 93 V CB -1.229 30.717 31.823 0.206 0.000 0.641 93 V HN 0.361 nan 8.190 nan 0.000 0.445 94 A N -0.430 122.486 122.820 0.161 0.000 1.940 94 A HA -0.298 4.022 4.320 0.000 0.000 0.219 94 A C 2.359 179.977 177.584 0.057 0.000 1.176 94 A CA 2.269 54.372 52.037 0.110 0.000 0.631 94 A CB -0.579 18.464 19.000 0.071 0.000 0.814 94 A HN 0.569 nan 8.150 nan 0.000 0.446 95 K N -1.386 119.018 120.400 0.006 0.000 2.063 95 K HA -0.221 4.099 4.320 0.000 0.000 0.208 95 K C 1.783 178.211 176.600 -0.287 0.000 1.048 95 K CA 1.895 58.071 56.287 -0.185 0.000 0.928 95 K CB -0.294 32.029 32.500 -0.295 0.000 0.713 95 K HN 0.682 nan 8.250 nan 0.000 0.442 96 W N 0.320 121.639 121.300 0.033 0.000 2.494 96 W HA -0.032 4.628 4.660 0.000 0.000 0.286 96 W C 2.037 178.569 176.519 0.023 0.000 1.218 96 W CA 0.027 57.388 57.345 0.027 0.000 1.313 96 W CB -0.248 29.239 29.460 0.045 0.000 1.105 96 W HN -0.178 nan 8.180 nan 0.000 0.561 97 V N 1.279 121.331 119.914 0.230 0.000 2.332 97 V HA -0.347 3.773 4.120 0.000 0.000 0.248 97 V C 1.964 178.077 176.094 0.031 0.000 1.055 97 V CA 2.025 64.385 62.300 0.100 0.000 1.038 97 V CB -0.890 31.024 31.823 0.152 0.000 0.651 97 V HN 0.212 nan 8.190 nan 0.000 0.450 98 N N -0.096 118.613 118.700 0.016 0.000 2.188 98 N HA -0.104 4.636 4.740 0.000 0.000 0.184 98 N C 1.638 177.124 175.510 -0.041 0.000 1.018 98 N CA 1.081 54.118 53.050 -0.021 0.000 0.858 98 N CB -0.454 38.007 38.487 -0.043 0.000 0.989 98 N HN 0.402 nan 8.380 nan 0.000 0.426 99 L N 1.026 122.212 121.223 -0.062 0.000 2.017 99 L HA -0.080 4.260 4.340 0.000 0.000 0.208 99 L C 2.086 178.960 176.870 0.008 0.000 1.073 99 L CA 1.603 56.409 54.840 -0.057 0.000 0.745 99 L CB -0.767 41.235 42.059 -0.094 0.000 0.894 99 L HN 0.129 nan 8.230 nan 0.000 0.432 100 A N -1.244 121.604 122.820 0.046 0.000 1.877 100 A HA -0.262 4.058 4.320 0.000 0.000 0.216 100 A C 2.209 179.794 177.584 0.001 0.000 1.186 100 A CA 1.994 54.057 52.037 0.044 0.000 0.620 100 A CB -0.585 18.437 19.000 0.038 0.000 0.822 100 A HN 0.658 nan 8.150 nan 0.000 0.443 101 Q N -0.960 118.826 119.800 -0.024 0.000 2.187 101 Q HA -0.036 4.304 4.340 0.000 0.000 0.199 101 Q C 1.665 177.659 176.000 -0.009 0.000 0.957 101 Q CA 1.288 57.075 55.803 -0.026 0.000 0.857 101 Q CB 0.002 28.722 28.738 -0.030 0.000 0.929 101 Q HN 0.650 nan 8.270 nan 0.000 0.453 102 K N -0.406 119.987 120.400 -0.012 0.000 2.354 102 K HA 0.061 4.381 4.320 0.000 0.000 0.194 102 K C 0.993 177.585 176.600 -0.013 0.000 1.045 102 K CA 0.497 56.777 56.287 -0.012 0.000 1.026 102 K CB 0.623 33.111 32.500 -0.019 0.000 0.866 102 K HN 0.076 nan 8.250 nan 0.000 0.530 103 E N -0.006 120.186 120.200 -0.013 0.000 2.475 103 E HA 0.156 4.506 4.350 0.000 0.000 0.205 103 E C 1.411 178.006 176.600 -0.007 0.000 0.822 103 E CA -0.053 56.338 56.400 -0.016 0.000 1.240 103 E CB 0.453 30.135 29.700 -0.029 0.000 1.222 103 E HN -0.025 nan 8.360 nan 0.000 0.581 104 L N 1.689 122.915 121.223 0.006 0.000 2.478 104 L HA -0.023 4.317 4.340 0.000 0.000 0.223 104 L C 2.110 178.987 176.870 0.010 0.000 1.140 104 L CA 0.461 55.309 54.840 0.012 0.000 0.842 104 L CB -0.053 42.032 42.059 0.043 0.000 0.953 104 L HN 0.122 nan 8.230 nan 0.000 0.452 105 V N -3.498 116.424 119.914 0.013 0.000 3.406 105 V HA 0.100 4.221 4.120 0.000 0.000 0.263 105 V C 1.191 177.293 176.094 0.013 0.000 1.172 105 V CA -0.037 62.274 62.300 0.019 0.000 1.140 105 V CB -0.534 31.305 31.823 0.025 0.000 0.784 105 V HN 0.106 nan 8.190 nan 0.000 0.467 106 I N 2.080 122.654 120.570 0.006 0.000 2.471 106 I HA 0.190 4.360 4.170 0.000 0.000 0.286 106 I C 0.451 176.572 176.117 0.007 0.000 1.079 106 I CA 0.074 61.378 61.300 0.006 0.000 1.398 106 I CB 0.834 38.836 38.000 0.002 0.000 1.403 106 I HN 0.173 nan 8.210 nan 0.000 0.530 107 K N 5.801 126.210 120.400 0.016 0.000 2.333 107 K HA 0.208 4.528 4.320 0.000 0.000 0.241 107 K C -0.560 176.063 176.600 0.039 0.000 1.193 107 K CA -0.145 56.157 56.287 0.025 0.000 1.142 107 K CB -0.271 32.245 32.500 0.026 0.000 1.731 107 K HN 0.488 nan 8.250 nan 0.000 0.344 108 N N 1.147 119.870 118.700 0.038 0.000 2.410 108 N HA 0.117 4.858 4.740 0.000 0.000 0.287 108 N C 0.148 175.706 175.510 0.080 0.000 1.044 108 N CA -0.553 52.534 53.050 0.062 0.000 0.881 108 N CB 0.690 39.199 38.487 0.037 0.000 1.405 108 N HN 0.202 nan 8.380 nan 0.000 0.490 109 F N 4.283 124.226 119.950 -0.012 0.000 2.102 109 F HA -0.007 4.520 4.527 0.000 0.000 0.298 109 F C 2.005 177.797 175.800 -0.013 0.000 1.105 109 F CA 2.040 60.032 58.000 -0.014 0.000 1.239 109 F CB -0.025 38.967 39.000 -0.014 0.000 0.991 109 F HN 0.635 nan 8.300 nan 0.000 0.474 110 A N 0.155 123.043 122.820 0.113 0.000 1.930 110 A HA -0.137 4.183 4.320 0.000 0.000 0.217 110 A C 2.205 179.749 177.584 -0.068 0.000 1.175 110 A CA 1.626 53.670 52.037 0.013 0.000 0.627 110 A CB -0.582 18.477 19.000 0.097 0.000 0.815 110 A HN 0.462 nan 8.150 nan 0.000 0.443 111 K N -0.880 119.497 120.400 -0.038 0.000 2.025 111 K HA -0.054 4.266 4.320 0.000 0.000 0.207 111 K C 1.884 178.436 176.600 -0.080 0.000 1.049 111 K CA 1.252 57.511 56.287 -0.046 0.000 0.933 111 K CB -0.353 32.134 32.500 -0.022 0.000 0.714 111 K HN 0.343 nan 8.250 nan 0.000 0.438 112 L N 1.406 122.568 121.223 -0.103 0.000 2.083 112 L HA -0.140 4.201 4.340 0.000 0.000 0.209 112 L C 1.986 178.750 176.870 -0.177 0.000 1.083 112 L CA 1.697 56.463 54.840 -0.123 0.000 0.752 112 L CB -0.508 41.477 42.059 -0.123 0.000 0.899 112 L HN 0.018 nan 8.230 nan 0.000 0.433 113 S N -0.707 114.824 115.700 -0.280 0.000 2.370 113 S HA -0.260 4.210 4.470 0.000 0.000 0.226 113 S C 1.822 176.331 174.600 -0.151 0.000 1.033 113 S CA 1.630 59.662 58.200 -0.280 0.000 1.011 113 S CB -0.257 62.710 63.200 -0.389 0.000 0.852 113 S HN 0.597 nan 8.310 nan 0.000 0.457 114 Q N 0.726 120.458 119.800 -0.113 0.000 2.079 114 Q HA -0.014 4.326 4.340 0.000 0.000 0.200 114 Q C 2.447 178.413 176.000 -0.056 0.000 0.974 114 Q CA 1.551 57.312 55.803 -0.070 0.000 0.840 114 Q CB -0.236 28.470 28.738 -0.054 0.000 0.898 114 Q HN 0.373 nan 8.270 nan 0.000 0.430 115 S N 0.733 116.398 115.700 -0.058 0.000 2.383 115 S HA -0.046 4.424 4.470 0.000 0.000 0.227 115 S C 1.869 176.459 174.600 -0.017 0.000 1.026 115 S CA 0.809 58.988 58.200 -0.034 0.000 0.981 115 S CB -0.090 63.091 63.200 -0.032 0.000 0.818 115 S HN 0.249 nan 8.310 nan 0.000 0.472 116 L N 0.978 122.173 121.223 -0.047 0.000 2.156 116 L HA -0.027 4.313 4.340 0.000 0.000 0.208 116 L C 2.619 179.466 176.870 -0.039 0.000 1.095 116 L CA 0.925 55.737 54.840 -0.047 0.000 0.770 116 L CB -0.351 41.662 42.059 -0.076 0.000 0.914 116 L HN 0.215 nan 8.230 nan 0.000 0.439 117 E N 0.191 120.366 120.200 -0.041 0.000 2.077 117 E HA -0.183 4.167 4.350 0.000 0.000 0.193 117 E C 2.016 178.616 176.600 -0.001 0.000 0.989 117 E CA 1.974 58.358 56.400 -0.027 0.000 0.800 117 E CB -0.207 29.474 29.700 -0.032 0.000 0.746 117 E HN 0.254 nan 8.360 nan 0.000 0.452 118 T N 0.983 115.548 114.554 0.018 0.000 2.708 118 T HA -0.153 4.197 4.350 0.000 0.000 0.266 118 T C 1.697 176.488 174.700 0.152 0.000 1.037 118 T CA 1.296 63.440 62.100 0.072 0.000 1.146 118 T CB -0.396 68.499 68.868 0.046 0.000 0.865 118 T HN 0.121 nan 8.240 nan 0.000 0.435 119 L N 1.471 122.764 121.223 0.116 0.000 2.017 119 L HA -0.045 4.296 4.340 0.000 0.000 0.208 119 L C 2.102 178.902 176.870 -0.117 0.000 1.073 119 L CA 1.921 56.763 54.840 0.004 0.000 0.745 119 L CB -0.831 41.173 42.059 -0.091 0.000 0.894 119 L HN 0.141 nan 8.230 nan 0.000 0.432 120 D N -1.670 118.685 120.400 -0.076 0.000 2.123 120 D HA -0.230 4.410 4.640 0.000 0.000 0.196 120 D C 2.362 178.628 176.300 -0.057 0.000 0.992 120 D CA 1.387 55.343 54.000 -0.072 0.000 0.833 120 D CB -0.013 40.762 40.800 -0.041 0.000 0.954 120 D HN 0.397 nan 8.370 nan 0.000 0.455 121 S N -0.874 114.812 115.700 -0.024 0.000 2.368 121 S HA -0.223 4.248 4.470 0.000 0.000 0.224 121 S C 1.896 176.486 174.600 -0.018 0.000 1.029 121 S CA 1.503 59.698 58.200 -0.008 0.000 0.988 121 S CB -0.353 62.858 63.200 0.018 0.000 0.838 121 S HN 0.216 nan 8.310 nan 0.000 0.462 122 Q N 0.934 120.722 119.800 -0.021 0.000 2.124 122 Q HA 0.078 4.418 4.340 0.000 0.000 0.202 122 Q C 1.683 177.586 176.000 -0.161 0.000 0.977 122 Q CA 1.619 57.378 55.803 -0.073 0.000 0.850 122 Q CB -0.497 28.112 28.738 -0.215 0.000 0.901 122 Q HN 0.644 nan 8.270 nan 0.000 0.429 123 L N 0.661 121.765 121.223 -0.199 0.000 2.599 123 L HA 0.094 4.434 4.340 0.000 0.000 0.230 123 L C 0.327 177.136 176.870 -0.102 0.000 1.141 123 L CA -0.425 54.299 54.840 -0.194 0.000 0.877 123 L CB -0.429 41.478 42.059 -0.254 0.000 1.009 123 L HN 0.149 nan 8.230 nan 0.000 0.447 124 N N 1.152 119.809 118.700 -0.071 0.000 2.440 124 N HA 0.055 4.795 4.740 0.000 0.000 0.265 124 N C 0.688 176.173 175.510 -0.041 0.000 1.239 124 N CA 0.245 53.269 53.050 -0.043 0.000 0.909 124 N CB 0.292 38.763 38.487 -0.027 0.000 1.066 124 N HN 0.166 nan 8.380 nan 0.000 0.474 125 L N 0.032 121.233 121.223 -0.037 0.000 4.232 125 L HA -0.335 4.005 4.340 0.000 0.000 0.415 125 L C -0.042 176.801 176.870 -0.045 0.000 1.168 125 L CA 0.716 55.536 54.840 -0.034 0.000 0.966 125 L CB -1.324 40.722 42.059 -0.023 0.000 2.052 125 L HN 0.633 nan 8.230 nan 0.000 0.887 126 R N -1.417 119.045 120.500 -0.062 0.000 2.686 126 R HA 0.477 4.817 4.340 0.000 0.000 0.283 126 R C 0.923 177.153 176.300 -0.117 0.000 0.978 126 R CA -0.101 55.953 56.100 -0.077 0.000 0.897 126 R CB 1.689 31.941 30.300 -0.080 0.000 1.192 126 R HN -0.078 nan 8.270 nan 0.000 0.457 127 T N 1.562 116.000 114.554 -0.193 0.000 2.809 127 T HA 0.112 4.462 4.350 0.000 0.000 0.260 127 T C 0.139 174.569 174.700 -0.450 0.000 1.039 127 T CA 1.204 63.053 62.100 -0.417 0.000 1.141 127 T CB 0.056 68.500 68.868 -0.707 0.000 0.869 127 T HN 0.293 nan 8.240 nan 0.000 0.437 128 F N -0.919 119.096 119.950 0.109 0.000 2.579 128 F HA 0.502 5.029 4.527 0.000 0.000 0.324 128 F C 1.157 176.932 175.800 -0.042 0.000 1.058 128 F CA -1.245 56.845 58.000 0.150 0.000 0.944 128 F CB 1.264 40.370 39.000 0.176 0.000 1.245 128 F HN -0.180 nan 8.300 nan 0.000 0.477 129 I N 0.880 121.491 120.570 0.069 0.000 2.118 129 I HA -0.306 3.865 4.170 0.000 0.000 0.241 129 I C 1.701 177.648 176.117 -0.284 0.000 1.070 129 I CA 1.792 62.875 61.300 -0.362 0.000 1.327 129 I CB -0.246 37.379 38.000 -0.625 0.000 1.034 129 I HN 0.513 nan 8.210 nan 0.000 0.405 130 L N 0.252 121.420 121.223 -0.091 0.000 2.611 130 L HA 0.207 4.547 4.340 0.000 0.000 0.229 130 L C 1.418 178.315 176.870 0.045 0.000 1.137 130 L CA 0.446 55.277 54.840 -0.014 0.000 0.901 130 L CB -0.250 41.839 42.059 0.049 0.000 1.098 130 L HN 0.541 nan 8.230 nan 0.000 0.456 131 G N -0.004 108.837 108.800 0.067 0.000 2.148 131 G HA2 -0.235 3.725 3.960 0.000 0.000 0.254 131 G HA3 -0.235 3.725 3.960 0.000 0.000 0.254 131 G C 0.560 175.521 174.900 0.103 0.000 0.981 131 G CA -0.019 45.121 45.100 0.065 0.000 0.670 131 G HN 0.516 nan 8.290 nan 0.000 0.528 132 G N -1.231 107.666 108.800 0.161 0.000 2.588 132 G HA2 0.573 4.533 3.960 0.000 0.000 0.281 132 G HA3 0.573 4.533 3.960 0.000 0.000 0.281 132 G C 0.995 176.023 174.900 0.214 0.000 1.236 132 G CA -0.266 44.922 45.100 0.147 0.000 0.969 132 G HN 0.311 nan 8.290 nan 0.000 0.504 133 L N -0.739 120.569 121.223 0.141 0.000 2.217 133 L HA 0.170 4.510 4.340 0.000 0.000 0.211 133 L C 1.664 178.663 176.870 0.215 0.000 1.107 133 L CA 1.399 56.326 54.840 0.145 0.000 0.783 133 L CB -0.726 41.371 42.059 0.062 0.000 0.919 133 L HN 0.669 nan 8.230 nan 0.000 0.442 134 K N -1.408 119.042 120.400 0.084 0.000 2.400 134 K HA 0.408 4.728 4.320 0.000 0.000 0.246 134 K C -0.810 175.487 176.600 -0.506 0.000 0.995 134 K CA -0.956 55.208 56.287 -0.205 0.000 0.840 134 K CB 1.214 33.522 32.500 -0.321 0.000 1.293 134 K HN -0.102 nan 8.250 nan 0.000 0.445 135 Y N -0.460 119.238 120.300 -1.003 0.000 2.357 135 Y HA 0.367 4.917 4.550 0.000 0.000 0.340 135 Y C 0.154 175.910 175.900 -0.239 0.000 1.260 135 Y CA -0.573 56.968 58.100 -0.931 0.000 1.425 135 Y CB 0.510 38.414 38.460 -0.927 0.000 1.326 135 Y HN 0.777 nan 8.280 nan 0.000 0.580 136 S N 0.363 116.182 115.700 0.198 0.000 2.751 136 S HA 0.730 5.200 4.470 0.000 0.000 0.310 136 S C 0.881 175.726 174.600 0.407 0.000 1.128 136 S CA -0.623 57.741 58.200 0.274 0.000 0.931 136 S CB 1.242 64.563 63.200 0.202 0.000 1.177 136 S HN 1.165 nan 8.310 nan 0.000 0.530 137 A N 0.536 123.600 122.820 0.407 0.000 2.024 137 A HA 0.176 4.496 4.320 0.000 0.000 0.220 137 A C 2.297 180.121 177.584 0.400 0.000 1.164 137 A CA 1.931 54.207 52.037 0.397 0.000 0.643 137 A CB -1.711 17.401 19.000 0.186 0.000 0.806 137 A HN 1.396 nan 8.150 nan 0.000 0.451 138 A N 0.329 123.347 122.820 0.331 0.000 1.908 138 A HA -0.247 4.073 4.320 0.000 0.000 0.218 138 A C 1.812 179.591 177.584 0.326 0.000 1.181 138 A CA 1.840 54.062 52.037 0.308 0.000 0.627 138 A CB -0.587 18.558 19.000 0.240 0.000 0.818 138 A HN 0.582 nan 8.150 nan 0.000 0.445 139 D N -0.303 120.321 120.400 0.373 0.000 2.117 139 D HA -0.091 4.549 4.640 0.000 0.000 0.198 139 D C 2.110 178.725 176.300 0.526 0.000 0.982 139 D CA 1.552 55.878 54.000 0.544 0.000 0.828 139 D CB -0.284 40.798 40.800 0.470 0.000 0.967 139 D HN 0.270 nan 8.370 nan 0.000 0.464 140 V N 2.037 122.210 119.914 0.433 0.000 2.295 140 V HA -0.254 3.866 4.120 0.000 0.000 0.246 140 V C 2.688 178.964 176.094 0.303 0.000 1.049 140 V CA 1.932 64.465 62.300 0.387 0.000 1.024 140 V CB -0.842 31.199 31.823 0.363 0.000 0.648 140 V HN 0.166 nan 8.190 nan 0.000 0.447 141 A N -1.148 121.748 122.820 0.128 0.000 1.902 141 A HA -0.255 4.065 4.320 0.000 0.000 0.217 141 A C 2.333 179.979 177.584 0.103 0.000 1.181 141 A CA 2.309 54.231 52.037 -0.192 0.000 0.623 141 A CB -1.067 17.711 19.000 -0.369 0.000 0.818 141 A HN 0.600 nan 8.150 nan 0.000 0.443 142 C N -3.333 116.150 119.300 0.304 0.000 2.466 142 C HA -0.052 4.408 4.460 0.000 0.000 0.278 142 C C 2.321 177.640 174.990 0.548 0.000 1.288 142 C CA 0.387 59.642 59.018 0.394 0.000 1.722 142 C CB -1.538 26.444 27.740 0.403 0.000 2.017 142 C HN 0.846 nan 8.230 nan 0.000 0.488 143 W N 1.684 123.260 121.300 0.460 0.000 2.355 143 W HA -0.029 4.631 4.660 0.000 0.000 0.309 143 W C 2.404 179.046 176.519 0.206 0.000 1.206 143 W CA 1.996 59.487 57.345 0.243 0.000 1.284 143 W CB -0.687 28.739 29.460 -0.057 0.000 1.145 143 W HN 0.336 nan 8.180 nan 0.000 0.502 144 G N -0.021 109.099 108.800 0.533 0.000 2.440 144 G HA2 -0.290 3.670 3.960 0.000 0.000 0.218 144 G HA3 -0.290 3.670 3.960 0.000 0.000 0.218 144 G C 1.546 176.573 174.900 0.211 0.000 1.154 144 G CA 1.514 46.848 45.100 0.390 0.000 0.767 144 G HN 0.461 nan 8.290 nan 0.000 0.552 145 A N 0.122 123.037 122.820 0.158 0.000 1.898 145 A HA 0.145 4.465 4.320 0.000 0.000 0.216 145 A C 2.360 179.970 177.584 0.044 0.000 1.181 145 A CA 1.342 53.438 52.037 0.098 0.000 0.620 145 A CB -0.353 18.694 19.000 0.078 0.000 0.819 145 A HN 0.289 nan 8.150 nan 0.000 0.442 146 L N -0.470 120.767 121.223 0.023 0.000 2.017 146 L HA -0.115 4.226 4.340 0.000 0.000 0.208 146 L C 2.529 179.266 176.870 -0.221 0.000 1.073 146 L CA 2.084 56.870 54.840 -0.090 0.000 0.745 146 L CB -0.796 41.228 42.059 -0.059 0.000 0.894 146 L HN 0.411 nan 8.230 nan 0.000 0.432 147 R N -0.459 119.846 120.500 -0.325 0.000 2.117 147 R HA -0.130 4.210 4.340 0.000 0.000 0.243 147 R C 2.184 178.347 176.300 -0.229 0.000 1.143 147 R CA 1.896 57.726 56.100 -0.450 0.000 0.968 147 R CB -0.654 29.174 30.300 -0.787 0.000 0.863 147 R HN 0.331 nan 8.270 nan 0.000 0.444 148 S N -0.068 115.630 115.700 -0.002 0.000 2.489 148 S HA 0.030 4.500 4.470 0.000 0.000 0.228 148 S C 0.405 175.035 174.600 0.051 0.000 0.995 148 S CA 0.260 58.553 58.200 0.154 0.000 0.934 148 S CB -0.155 63.177 63.200 0.221 0.000 0.771 148 S HN 0.290 nan 8.310 nan 0.000 0.522 149 N N 1.184 119.872 118.700 -0.019 0.000 2.558 149 N HA 0.294 5.034 4.740 0.000 0.000 0.242 149 N C 0.771 176.243 175.510 -0.063 0.000 0.979 149 N CA -0.201 52.833 53.050 -0.027 0.000 0.931 149 N CB 1.148 39.619 38.487 -0.026 0.000 1.122 149 N HN 0.154 nan 8.380 nan 0.000 0.508 150 G N 2.842 111.618 108.800 -0.041 0.000 2.498 150 G HA2 -0.179 3.781 3.960 0.000 0.000 0.219 150 G HA3 -0.179 3.781 3.960 0.000 0.000 0.219 150 G C 1.317 176.190 174.900 -0.045 0.000 1.119 150 G CA 0.488 45.557 45.100 -0.052 0.000 0.766 150 G HN 0.598 nan 8.290 nan 0.000 0.552 151 M N 0.787 120.372 119.600 -0.024 0.000 2.374 151 M HA -0.032 4.448 4.480 0.000 0.000 0.264 151 M C 2.810 179.087 176.300 -0.037 0.000 1.067 151 M CA 1.061 56.362 55.300 0.001 0.000 1.103 151 M CB -0.581 32.040 32.600 0.034 0.000 1.402 151 M HN 0.506 nan 8.290 nan 0.000 0.444 152 C N -0.463 118.782 119.300 -0.090 0.000 2.450 152 C HA 0.112 4.572 4.460 0.000 0.000 0.279 152 C C 2.658 177.564 174.990 -0.141 0.000 1.335 152 C CA 0.441 59.382 59.018 -0.127 0.000 1.749 152 C CB -1.942 25.701 27.740 -0.162 0.000 1.963 152 C HN 0.568 nan 8.230 nan 0.000 0.501 153 G N 0.530 109.237 108.800 -0.155 0.000 2.440 153 G HA2 -0.214 3.746 3.960 0.000 0.000 0.218 153 G HA3 -0.214 3.746 3.960 0.000 0.000 0.218 153 G C 1.937 176.791 174.900 -0.077 0.000 1.154 153 G CA 1.284 46.297 45.100 -0.145 0.000 0.767 153 G HN 0.599 nan 8.290 nan 0.000 0.552 154 S N -0.075 115.602 115.700 -0.038 0.000 2.383 154 S HA 0.001 4.472 4.470 0.000 0.000 0.227 154 S C 2.407 177.021 174.600 0.022 0.000 1.026 154 S CA 0.849 59.054 58.200 0.008 0.000 0.981 154 S CB -0.244 62.983 63.200 0.046 0.000 0.818 154 S HN 0.373 nan 8.310 nan 0.000 0.472 155 I N 1.168 121.734 120.570 -0.008 0.000 2.179 155 I HA -0.168 4.002 4.170 0.000 0.000 0.242 155 I C 2.124 178.201 176.117 -0.066 0.000 1.088 155 I CA 1.178 62.438 61.300 -0.065 0.000 1.357 155 I CB -0.372 37.509 38.000 -0.197 0.000 1.051 155 I HN 0.318 nan 8.210 nan 0.000 0.409 156 I N 0.762 121.289 120.570 -0.071 0.000 2.151 156 I HA -0.371 3.799 4.170 0.000 0.000 0.243 156 I C 2.672 178.770 176.117 -0.031 0.000 1.080 156 I CA 1.594 62.860 61.300 -0.056 0.000 1.339 156 I CB -0.476 37.483 38.000 -0.069 0.000 1.039 156 I HN 0.239 nan 8.210 nan 0.000 0.409 157 K N 1.145 121.530 120.400 -0.025 0.000 1.978 157 K HA -0.219 4.101 4.320 0.000 0.000 0.214 157 K C 1.944 178.545 176.600 0.003 0.000 1.049 157 K CA 1.939 58.221 56.287 -0.009 0.000 0.939 157 K CB -0.136 32.361 32.500 -0.006 0.000 0.721 157 K HN 0.294 nan 8.250 nan 0.000 0.441 158 N N 0.540 119.249 118.700 0.016 0.000 2.244 158 N HA -0.099 4.641 4.740 0.000 0.000 0.183 158 N C 1.188 176.712 175.510 0.024 0.000 1.016 158 N CA 0.882 53.952 53.050 0.034 0.000 0.866 158 N CB 0.086 38.619 38.487 0.075 0.000 0.980 158 N HN 0.208 nan 8.380 nan 0.000 0.430 159 K N 0.924 121.324 120.400 0.000 0.000 2.444 159 K HA 0.123 4.444 4.320 0.000 0.000 0.193 159 K C 0.350 176.943 176.600 -0.012 0.000 1.024 159 K CA -0.090 56.188 56.287 -0.013 0.000 1.077 159 K CB 0.389 32.860 32.500 -0.047 0.000 0.833 159 K HN -0.123 nan 8.250 nan 0.000 0.517 160 V N 2.477 122.386 119.914 -0.008 0.000 5.767 160 V HA -0.187 3.933 4.120 0.000 0.000 0.311 160 V C -0.683 175.406 176.094 -0.008 0.000 0.532 160 V CA 0.954 63.251 62.300 -0.005 0.000 0.659 160 V CB -1.809 30.014 31.823 -0.001 0.000 0.353 160 V HN 0.292 nan 8.190 nan 0.000 1.082 161 D N 0.361 120.754 120.400 -0.013 0.000 2.608 161 D HA 0.263 4.903 4.640 0.000 0.000 0.224 161 D C 1.084 177.388 176.300 0.007 0.000 1.123 161 D CA 0.555 54.549 54.000 -0.011 0.000 1.030 161 D CB 1.507 42.294 40.800 -0.022 0.000 1.093 161 D HN 0.437 nan 8.370 nan 0.000 0.497 162 V N 2.269 122.189 119.914 0.009 0.000 2.515 162 V HA -0.231 3.889 4.120 0.000 0.000 0.250 162 V C 1.559 177.676 176.094 0.039 0.000 1.058 162 V CA 1.512 63.825 62.300 0.022 0.000 1.064 162 V CB -0.034 31.798 31.823 0.014 0.000 0.675 162 V HN 0.288 nan 8.190 nan 0.000 0.461 163 N N 0.416 119.130 118.700 0.024 0.000 2.120 163 N HA -0.120 4.620 4.740 0.000 0.000 0.188 163 N C 1.762 177.325 175.510 0.088 0.000 1.024 163 N CA 1.815 54.882 53.050 0.029 0.000 0.852 163 N CB -0.641 37.833 38.487 -0.021 0.000 1.003 163 N HN 0.457 nan 8.380 nan 0.000 0.424 164 V N 0.602 120.560 119.914 0.074 0.000 2.343 164 V HA -0.174 3.946 4.120 0.000 0.000 0.247 164 V C 2.535 178.826 176.094 0.328 0.000 1.051 164 V CA 1.759 64.170 62.300 0.185 0.000 1.036 164 V CB -0.761 31.114 31.823 0.087 0.000 0.654 164 V HN 0.332 nan 8.190 nan 0.000 0.451 165 S N 0.476 116.282 115.700 0.178 0.000 2.368 165 S HA -0.244 4.226 4.470 0.000 0.000 0.225 165 S C 2.216 176.937 174.600 0.201 0.000 1.030 165 S CA 2.051 60.346 58.200 0.159 0.000 0.999 165 S CB -0.234 63.010 63.200 0.073 0.000 0.844 165 S HN 0.769 nan 8.310 nan 0.000 0.459 166 R N -0.645 119.957 120.500 0.170 0.000 2.073 166 R HA -0.043 4.297 4.340 0.000 0.000 0.229 166 R C 2.181 178.588 176.300 0.178 0.000 1.120 166 R CA 1.570 57.751 56.100 0.134 0.000 0.967 166 R CB -1.272 29.077 30.300 0.081 0.000 0.862 166 R HN 0.601 nan 8.270 nan 0.000 0.436 167 W N 0.842 122.163 121.300 0.036 0.000 2.358 167 W HA -0.208 4.452 4.660 0.000 0.000 0.303 167 W C 1.893 178.490 176.519 0.130 0.000 1.208 167 W CA 1.338 58.706 57.345 0.039 0.000 1.274 167 W CB -0.460 29.024 29.460 0.041 0.000 1.138 167 W HN 0.143 nan 8.180 nan 0.000 0.515 168 Y N 1.467 121.848 120.300 0.135 0.000 2.181 168 Y HA -0.246 4.304 4.550 0.000 0.000 0.288 168 Y C 2.593 178.499 175.900 0.011 0.000 1.146 168 Y CA 3.015 61.051 58.100 -0.107 0.000 1.164 168 Y CB -0.708 37.764 38.460 0.020 0.000 0.982 168 Y HN -0.117 nan 8.280 nan 0.000 0.515 169 T N 1.088 115.755 114.554 0.189 0.000 2.746 169 T HA -0.201 4.149 4.350 0.000 0.000 0.267 169 T C 1.771 176.438 174.700 -0.055 0.000 1.039 169 T CA 1.364 63.527 62.100 0.106 0.000 1.142 169 T CB -0.636 68.296 68.868 0.107 0.000 0.866 169 T HN 0.307 nan 8.240 nan 0.000 0.444 170 L N 1.057 122.216 121.223 -0.106 0.000 1.989 170 L HA -0.031 4.309 4.340 0.000 0.000 0.211 170 L C 2.164 178.844 176.870 -0.316 0.000 1.071 170 L CA 1.725 56.467 54.840 -0.163 0.000 0.749 170 L CB -0.670 41.304 42.059 -0.140 0.000 0.890 170 L HN 0.244 nan 8.230 nan 0.000 0.431 171 L N -0.753 120.121 121.223 -0.582 0.000 2.093 171 L HA -0.187 4.153 4.340 0.000 0.000 0.208 171 L C 2.557 178.862 176.870 -0.943 0.000 1.085 171 L CA 1.489 55.666 54.840 -1.105 0.000 0.755 171 L CB -0.666 40.264 42.059 -1.883 0.000 0.904 171 L HN 0.451 nan 8.230 nan 0.000 0.435 172 E N 0.194 120.077 120.200 -0.528 0.000 2.209 172 E HA -0.245 4.105 4.350 0.000 0.000 0.196 172 E C 1.908 178.424 176.600 -0.140 0.000 0.993 172 E CA 1.110 57.399 56.400 -0.185 0.000 0.819 172 E CB 0.182 29.938 29.700 0.093 0.000 0.745 172 E HN 0.321 nan 8.360 nan 0.000 0.477 173 M N 0.868 120.375 119.600 -0.155 0.000 2.561 173 M HA 0.083 4.563 4.480 0.000 0.000 0.238 173 M C 0.231 176.475 176.300 -0.094 0.000 1.131 173 M CA 0.289 55.538 55.300 -0.084 0.000 1.046 173 M CB -0.340 32.226 32.600 -0.056 0.000 1.532 173 M HN -0.095 nan 8.290 nan 0.000 0.497 174 D N 1.566 121.867 120.400 -0.165 0.000 2.339 174 D HA 0.167 4.807 4.640 0.000 0.000 0.241 174 D C -1.886 174.380 176.300 -0.055 0.000 1.183 174 D CA -1.918 52.021 54.000 -0.102 0.000 0.859 174 D CB 1.943 42.651 40.800 -0.154 0.000 1.067 174 D HN -0.033 nan 8.370 nan 0.000 0.484 175 P HA -0.108 nan 4.420 nan 0.000 0.217 175 P C 1.697 178.979 177.300 -0.030 0.000 1.148 175 P CA 0.801 63.892 63.100 -0.014 0.000 0.828 175 P CB 0.268 31.965 31.700 -0.005 0.000 0.783 176 I N -2.537 118.015 120.570 -0.030 0.000 2.248 176 I HA -0.291 3.879 4.170 0.000 0.000 0.248 176 I C 1.844 177.802 176.117 -0.264 0.000 1.107 176 I CA 1.687 62.916 61.300 -0.118 0.000 1.373 176 I CB -0.422 37.529 38.000 -0.081 0.000 1.055 176 I HN -0.092 nan 8.210 nan 0.000 0.418 177 F N -0.287 119.403 119.950 -0.433 0.000 2.222 177 F HA 0.142 4.669 4.527 0.000 0.000 0.285 177 F C 2.496 178.006 175.800 -0.484 0.000 1.068 177 F CA 1.051 58.601 58.000 -0.750 0.000 1.265 177 F CB -1.319 36.776 39.000 -1.508 0.000 1.087 177 F HN -0.098 nan 8.300 nan 0.000 0.511 178 G N -0.595 108.125 108.800 -0.134 0.000 2.650 178 G HA2 -0.084 3.876 3.960 0.000 0.000 0.214 178 G HA3 -0.084 3.876 3.960 0.000 0.000 0.214 178 G C 1.104 176.076 174.900 0.120 0.000 1.136 178 G CA 0.336 45.462 45.100 0.043 0.000 0.789 178 G HN 0.374 nan 8.290 nan 0.000 0.536 179 E N -0.038 120.215 120.200 0.087 0.000 2.501 179 E HA 0.339 4.689 4.350 0.000 0.000 0.201 179 E C 2.275 178.982 176.600 0.178 0.000 1.016 179 E CA 0.078 56.555 56.400 0.128 0.000 0.920 179 E CB 0.654 30.404 29.700 0.083 0.000 1.023 179 E HN 0.321 nan 8.360 nan 0.000 0.474 180 A N 1.012 123.947 122.820 0.192 0.000 1.902 180 A HA -0.251 4.069 4.320 0.000 0.000 0.217 180 A C 1.999 179.840 177.584 0.428 0.000 1.181 180 A CA 1.941 54.142 52.037 0.275 0.000 0.623 180 A CB -0.625 18.545 19.000 0.284 0.000 0.818 180 A HN 0.352 nan 8.150 nan 0.000 0.443 181 H N 0.139 119.444 119.070 0.390 0.000 2.321 181 H HA -0.128 4.428 4.556 0.000 0.000 0.300 181 H C 1.454 176.928 175.328 0.243 0.000 1.087 181 H CA 2.036 58.319 56.048 0.393 0.000 1.319 181 H CB -0.251 29.695 29.762 0.307 0.000 1.379 181 H HN 0.367 nan 8.280 nan 0.000 0.501 182 D N -0.370 120.052 120.400 0.037 0.000 2.182 182 D HA -0.171 4.469 4.640 0.000 0.000 0.201 182 D C 1.958 178.250 176.300 -0.014 0.000 0.986 182 D CA 1.034 55.007 54.000 -0.046 0.000 0.847 182 D CB -0.589 40.261 40.800 0.083 0.000 0.942 182 D HN 0.424 nan 8.370 nan 0.000 0.467 183 F N 1.205 121.137 119.950 -0.030 0.000 2.102 183 F HA -0.138 4.389 4.527 0.000 0.000 0.298 183 F C 2.048 177.816 175.800 -0.053 0.000 1.105 183 F CA 1.189 59.174 58.000 -0.026 0.000 1.239 183 F CB -0.368 38.632 39.000 0.001 0.000 0.991 183 F HN -0.108 nan 8.300 nan 0.000 0.474 184 L N -0.289 120.872 121.223 -0.103 0.000 1.989 184 L HA -0.277 4.063 4.340 0.000 0.000 0.211 184 L C 2.552 179.260 176.870 -0.269 0.000 1.071 184 L CA 1.794 56.514 54.840 -0.201 0.000 0.749 184 L CB -1.154 40.888 42.059 -0.029 0.000 0.890 184 L HN 0.159 nan 8.230 nan 0.000 0.431 185 S N -0.441 115.084 115.700 -0.291 0.000 2.368 185 S HA -0.234 4.236 4.470 0.000 0.000 0.225 185 S C 1.954 176.442 174.600 -0.188 0.000 1.030 185 S CA 1.473 59.534 58.200 -0.231 0.000 0.999 185 S CB -0.222 62.811 63.200 -0.279 0.000 0.844 185 S HN 0.310 nan 8.310 nan 0.000 0.459 186 K N 1.136 121.410 120.400 -0.211 0.000 2.097 186 K HA 0.038 4.358 4.320 0.000 0.000 0.205 186 K C 2.112 178.574 176.600 -0.230 0.000 1.050 186 K CA 1.169 57.350 56.287 -0.177 0.000 0.938 186 K CB -0.100 32.315 32.500 -0.142 0.000 0.718 186 K HN 0.203 nan 8.250 nan 0.000 0.442 187 S N 0.936 116.407 115.700 -0.382 0.000 2.406 187 S HA -0.014 4.456 4.470 0.000 0.000 0.228 187 S C 1.709 176.171 174.600 -0.230 0.000 1.020 187 S CA 0.673 58.637 58.200 -0.393 0.000 0.965 187 S CB -0.053 62.723 63.200 -0.708 0.000 0.798 187 S HN 0.237 nan 8.310 nan 0.000 0.488 188 L N 1.158 122.265 121.223 -0.194 0.000 2.156 188 L HA 0.015 4.355 4.340 0.000 0.000 0.208 188 L C 2.039 178.857 176.870 -0.086 0.000 1.095 188 L CA 0.751 55.521 54.840 -0.118 0.000 0.770 188 L CB -0.437 41.566 42.059 -0.093 0.000 0.914 188 L HN 0.300 nan 8.230 nan 0.000 0.439 189 L N -0.487 120.682 121.223 -0.089 0.000 2.131 189 L HA -0.202 4.138 4.340 0.000 0.000 0.210 189 L C 2.226 179.061 176.870 -0.058 0.000 1.092 189 L CA 1.380 56.183 54.840 -0.063 0.000 0.759 189 L CB -0.497 41.527 42.059 -0.059 0.000 0.903 189 L HN 0.374 nan 8.230 nan 0.000 0.435 190 E N -0.310 119.844 120.200 -0.076 0.000 2.299 190 E HA -0.154 4.196 4.350 0.000 0.000 0.193 190 E C 2.045 178.615 176.600 -0.051 0.000 0.998 190 E CA 0.281 56.644 56.400 -0.062 0.000 0.851 190 E CB 0.099 29.754 29.700 -0.075 0.000 0.795 190 E HN 0.214 nan 8.360 nan 0.000 0.492 191 L N 1.218 122.406 121.223 -0.057 0.000 2.141 191 L HA -0.099 4.241 4.340 0.000 0.000 0.209 191 L C 0.978 177.830 176.870 -0.031 0.000 1.094 191 L CA 1.480 56.295 54.840 -0.042 0.000 0.763 191 L CB 0.078 42.109 42.059 -0.046 0.000 0.908 191 L HN -0.163 nan 8.230 nan 0.000 0.437 192 K N 1.357 121.738 120.400 -0.031 0.000 3.006 192 K HA 0.354 4.674 4.320 0.000 0.000 0.262 192 K C 0.044 176.632 176.600 -0.020 0.000 1.289 192 K CA 0.165 56.439 56.287 -0.023 0.000 1.245 192 K CB -0.555 31.932 32.500 -0.022 0.000 1.614 192 K HN 0.258 nan 8.250 nan 0.000 0.322 193 K N 0.000 120.389 120.400 -0.019 0.000 2.780 193 K HA 0.000 4.320 4.320 0.000 0.000 0.191 193 K CA 0.000 56.278 56.287 -0.016 0.000 0.838 193 K CB 0.000 32.489 32.500 -0.018 0.000 1.064 193 K HN 0.000 nan 8.250 nan 0.000 0.543