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 1osp_1_O DATA FIRST_RESID 23 DATA SEQUENCE SLDEKNSVSV DLPGEMKVLV SKEKNKDGKY DLIATVDKLE LKGTSDKNNG DATA SEQUENCE SGVLEGVKAD KCKVKLTISD DLGQTTLEVF KEDGKTLVSK KVTSKDKSST DATA SEQUENCE EEKFNEKGEV SEKIITRADG TRLEYTGIKS DGSGKAKEVL KGYVLEGTLT DATA SEQUENCE AEKTTLVVKE GTVTLSKNIS KSGEVSVELN DTDSSAATKK TAAWNSGTST DATA SEQUENCE LTITVNSKKT KDLVFTKENT ITVQQYDSNG TKLEGSAVEI TKLDEIKNAL DATA SEQUENCE K 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 23 S HA 0.000 nan 4.470 nan 0.000 0.327 23 S C 0.000 174.607 174.600 0.011 0.000 1.055 23 S CA 0.000 58.206 58.200 0.011 0.000 1.107 23 S CB 0.000 63.206 63.200 0.010 0.000 0.593 24 L N 2.139 123.370 121.223 0.013 0.000 2.352 24 L HA 0.182 nan 4.340 nan 0.000 0.269 24 L C -0.819 176.059 176.870 0.013 0.000 1.034 24 L CA -0.578 54.271 54.840 0.015 0.000 0.806 24 L CB 0.941 43.011 42.059 0.020 0.000 1.244 24 L HN 0.007 8.246 8.230 0.014 0.000 0.447 25 D N 0.278 120.686 120.400 0.013 0.000 2.351 25 D HA 0.003 nan 4.640 nan 0.000 0.251 25 D C 0.701 177.009 176.300 0.013 0.000 1.137 25 D CA -0.463 53.544 54.000 0.012 0.000 0.879 25 D CB 1.207 42.014 40.800 0.011 0.000 1.181 25 D HN 0.024 8.402 8.370 0.014 0.000 0.448 26 E N 4.934 125.141 120.200 0.011 0.000 2.130 26 E HA -0.369 nan 4.350 nan 0.000 0.196 26 E C 2.001 178.608 176.600 0.013 0.000 0.998 26 E CA 3.144 59.551 56.400 0.011 0.000 0.806 26 E CB 0.022 29.727 29.700 0.009 0.000 0.738 26 E HN 0.668 9.034 8.360 0.010 0.000 0.459 27 K N -1.927 118.480 120.400 0.012 0.000 2.148 27 K HA -0.256 nan 4.320 nan 0.000 0.204 27 K C 1.412 178.022 176.600 0.017 0.000 1.050 27 K CA 2.360 58.654 56.287 0.013 0.000 0.942 27 K CB -0.140 32.367 32.500 0.011 0.000 0.724 27 K HN -0.631 7.816 8.250 0.011 -0.190 0.446 28 N N -3.548 115.163 118.700 0.019 0.000 2.280 28 N HA 0.082 nan 4.740 nan 0.000 0.192 28 N C -1.374 174.156 175.510 0.034 0.000 1.109 28 N CA 0.187 53.251 53.050 0.024 0.000 0.855 28 N CB 1.055 39.554 38.487 0.020 0.000 0.974 28 N HN -0.142 8.083 8.380 0.016 0.165 0.482 29 S N -3.119 112.599 115.700 0.030 0.000 2.588 29 S HA 0.469 nan 4.470 nan 0.000 0.269 29 S C -1.351 173.263 174.600 0.024 0.000 1.157 29 S CA -1.065 57.156 58.200 0.035 0.000 0.824 29 S CB 2.563 65.784 63.200 0.036 0.000 1.126 29 S HN -0.599 7.567 8.310 0.024 0.158 0.464 30 V N 0.715 120.642 119.914 0.021 0.000 2.427 30 V HA 0.273 nan 4.120 nan 0.000 0.286 30 V C -1.030 175.066 176.094 0.004 0.000 1.034 30 V CA -1.293 61.011 62.300 0.008 0.000 0.893 30 V CB 1.428 33.249 31.823 -0.004 0.000 0.982 30 V HN 0.831 8.936 8.190 0.028 0.102 0.452 31 S N 4.581 120.283 115.700 0.002 0.000 2.475 31 S HA 0.587 nan 4.470 nan 0.000 0.281 31 S C -0.590 174.008 174.600 -0.003 0.000 1.198 31 S CA -0.639 57.562 58.200 0.002 0.000 1.063 31 S CB 0.798 63.999 63.200 0.003 0.000 0.972 31 S HN 0.240 8.552 8.310 0.003 0.000 0.486 32 V N 8.202 128.113 119.914 -0.005 0.000 2.540 32 V HA 0.227 nan 4.120 nan 0.000 0.302 32 V C -1.095 174.996 176.094 -0.005 0.000 1.035 32 V CA -1.334 60.961 62.300 -0.008 0.000 0.873 32 V CB 2.936 34.750 31.823 -0.015 0.000 0.992 32 V HN 0.866 9.054 8.190 -0.002 0.000 0.428 33 D N 5.857 126.254 120.400 -0.005 0.000 2.341 33 D HA 0.571 nan 4.640 nan 0.000 0.245 33 D C -1.063 175.236 176.300 -0.003 0.000 1.106 33 D CA 0.660 54.658 54.000 -0.003 0.000 0.905 33 D CB 0.914 41.712 40.800 -0.003 0.000 1.202 33 D HN 0.088 8.454 8.370 -0.006 0.000 0.426 34 L N 0.488 121.711 121.223 -0.001 0.000 2.322 34 L HA 0.474 nan 4.340 nan 0.000 0.252 34 L C -2.229 174.642 176.870 0.001 0.000 1.055 34 L CA -3.227 51.613 54.840 -0.000 0.000 0.849 34 L CB 2.464 44.524 42.059 0.002 0.000 1.446 34 L HN 0.229 8.459 8.230 -0.000 0.000 0.416 35 P HA -0.067 nan 4.420 nan 0.000 0.269 35 P C -0.015 177.287 177.300 0.003 0.000 1.217 35 P CA 0.462 63.564 63.100 0.003 0.000 0.783 35 P CB 0.221 31.923 31.700 0.004 0.000 0.898 36 G N 1.405 110.206 108.800 0.002 0.000 2.249 36 G HA2 -0.405 nan 3.960 nan 0.000 0.273 36 G HA3 -0.405 nan 3.960 nan 0.000 0.273 36 G C -0.133 174.768 174.900 0.001 0.000 1.036 36 G CA 0.709 45.810 45.100 0.002 0.000 0.824 36 G HN 0.649 8.940 8.290 0.002 0.000 0.504 37 E N -4.293 115.907 120.200 0.001 0.000 3.170 37 E HA -0.430 nan 4.350 nan 0.000 0.284 37 E C -0.189 176.412 176.600 0.002 0.000 0.967 37 E CA 1.148 57.549 56.400 0.001 0.000 0.919 37 E CB -1.228 28.472 29.700 0.000 0.000 1.469 37 E HN 0.305 8.640 8.360 0.001 0.026 0.444 38 M N -1.526 118.076 119.600 0.003 0.000 2.197 38 M HA -0.049 nan 4.480 nan 0.000 0.305 38 M C -1.654 174.648 176.300 0.003 0.000 1.162 38 M CA 0.647 55.949 55.300 0.004 0.000 1.099 38 M CB 1.878 34.481 32.600 0.005 0.000 1.430 38 M HN -0.810 7.433 8.290 0.002 0.049 0.481 39 K N -2.343 118.060 120.400 0.004 0.000 2.532 39 K HA 0.710 nan 4.320 nan 0.000 0.265 39 K C -2.242 174.361 176.600 0.005 0.000 0.948 39 K CA -0.852 55.438 56.287 0.003 0.000 0.842 39 K CB 3.904 36.406 32.500 0.004 0.000 1.392 39 K HN -0.013 8.240 8.250 0.005 0.000 0.436 40 V N 0.749 120.665 119.914 0.004 0.000 2.808 40 V HA 0.641 nan 4.120 nan 0.000 0.308 40 V C -2.125 173.973 176.094 0.007 0.000 1.099 40 V CA -1.869 60.436 62.300 0.007 0.000 0.920 40 V CB 4.054 35.881 31.823 0.007 0.000 1.014 40 V HN 0.559 8.750 8.190 0.002 0.000 0.425 41 L N 7.944 129.175 121.223 0.012 0.000 2.264 41 L HA 0.677 nan 4.340 nan 0.000 0.289 41 L C -1.129 175.755 176.870 0.024 0.000 1.044 41 L CA -0.857 53.993 54.840 0.016 0.000 0.807 41 L CB 1.032 43.102 42.059 0.018 0.000 1.192 41 L HN 0.830 8.959 8.230 0.015 0.110 0.425 42 V N 4.078 124.006 119.914 0.023 0.000 2.459 42 V HA 0.520 nan 4.120 nan 0.000 0.295 42 V C -0.651 175.488 176.094 0.075 0.000 1.029 42 V CA -2.278 60.045 62.300 0.038 0.000 0.874 42 V CB 1.231 33.044 31.823 -0.016 0.000 0.985 42 V HN 1.068 9.159 8.190 0.014 0.107 0.438 43 S N 7.399 123.180 115.700 0.135 0.000 2.579 43 S HA 0.078 nan 4.470 nan 0.000 0.275 43 S C 0.177 174.907 174.600 0.217 0.000 1.345 43 S CA 0.468 58.755 58.200 0.145 0.000 1.031 43 S CB 0.927 64.200 63.200 0.123 0.000 0.892 43 S HN 0.122 8.525 8.310 0.155 0.000 0.529 44 K N 0.391 120.878 120.400 0.146 0.000 2.076 44 K HA -0.183 nan 4.320 nan 0.000 0.204 44 K C 0.017 176.745 176.600 0.212 0.000 1.051 44 K CA 2.839 59.219 56.287 0.156 0.000 0.949 44 K CB 0.566 33.116 32.500 0.083 0.000 0.726 44 K HN 0.003 8.311 8.250 0.097 0.000 0.443 45 E N -2.348 117.910 120.200 0.097 0.000 2.227 45 E HA 0.199 nan 4.350 nan 0.000 0.268 45 E C -1.138 175.322 176.600 -0.234 0.000 0.990 45 E CA -1.945 54.436 56.400 -0.031 0.000 0.856 45 E CB 1.622 31.301 29.700 -0.036 0.000 1.159 45 E HN -0.146 8.260 8.360 0.077 0.000 0.401 46 K N 0.433 120.577 120.400 -0.426 0.000 2.154 46 K HA 0.052 nan 4.320 nan 0.000 0.264 46 K C -0.266 176.184 176.600 -0.249 0.000 1.008 46 K CA -0.064 55.890 56.287 -0.555 0.000 0.937 46 K CB 0.837 33.006 32.500 -0.552 0.000 1.002 46 K HN 0.046 8.108 8.250 -0.314 0.000 0.469 47 N N 3.166 121.753 118.700 -0.189 0.000 2.322 47 N HA 0.026 nan 4.740 nan 0.000 0.270 47 N C 0.852 176.310 175.510 -0.086 0.000 1.286 47 N CA -1.367 51.623 53.050 -0.100 0.000 0.948 47 N CB 0.472 38.922 38.487 -0.063 0.000 1.164 47 N HN 0.648 8.777 8.380 -0.219 0.120 0.551 48 K N -1.255 119.111 120.400 -0.056 0.000 2.520 48 K HA -0.224 nan 4.320 nan 0.000 0.197 48 K C -0.169 176.405 176.600 -0.042 0.000 1.043 48 K CA 2.529 58.789 56.287 -0.045 0.000 0.944 48 K CB -0.725 31.757 32.500 -0.031 0.000 0.770 48 K HN 0.338 8.560 8.250 -0.046 0.000 0.480 49 D N -3.234 117.137 120.400 -0.047 0.000 2.398 49 D HA 0.062 nan 4.640 nan 0.000 0.210 49 D C 0.483 176.755 176.300 -0.048 0.000 1.094 49 D CA 0.214 54.191 54.000 -0.038 0.000 0.839 49 D CB 0.666 41.450 40.800 -0.027 0.000 0.963 49 D HN -0.338 8.238 8.370 -0.054 -0.239 0.506 50 G N 0.520 109.273 108.800 -0.078 0.000 2.171 50 G HA2 -0.456 nan 3.960 nan 0.000 0.238 50 G HA3 -0.456 nan 3.960 nan 0.000 0.238 50 G C -1.105 173.728 174.900 -0.111 0.000 1.039 50 G CA 0.326 45.366 45.100 -0.100 0.000 0.759 50 G HN 0.123 8.238 8.290 -0.089 0.122 0.501 51 K N -1.607 118.717 120.400 -0.126 0.000 2.426 51 K HA 0.458 nan 4.320 nan 0.000 0.251 51 K C -1.192 175.331 176.600 -0.128 0.000 0.941 51 K CA -2.373 53.874 56.287 -0.067 0.000 0.808 51 K CB 3.007 35.507 32.500 0.001 0.000 1.265 51 K HN -0.452 8.022 8.250 -0.126 -0.300 0.432 52 Y N 0.942 121.243 120.300 0.002 0.000 2.304 52 Y HA -0.014 nan 4.550 nan 0.000 0.327 52 Y C -0.181 175.721 175.900 0.003 0.000 1.209 52 Y CA 0.964 59.065 58.100 0.002 0.000 1.299 52 Y CB 0.919 39.381 38.460 0.003 0.000 1.249 52 Y HN 0.897 9.363 8.280 0.311 0.000 0.519 53 D N 0.865 121.351 120.400 0.143 0.000 2.210 53 D HA 0.568 nan 4.640 nan 0.000 0.249 53 D C -1.260 175.092 176.300 0.086 0.000 1.062 53 D CA 0.105 54.156 54.000 0.084 0.000 0.891 53 D CB 1.685 42.514 40.800 0.049 0.000 1.186 53 D HN 0.386 8.848 8.370 0.155 0.000 0.432 54 L N 1.173 122.431 121.223 0.059 0.000 2.385 54 L HA 0.771 nan 4.340 nan 0.000 0.273 54 L C -1.346 175.543 176.870 0.032 0.000 0.990 54 L CA -0.868 53.998 54.840 0.045 0.000 0.821 54 L CB 3.067 45.150 42.059 0.040 0.000 1.279 54 L HN 0.634 8.894 8.230 0.050 0.000 0.412 55 I N 2.034 122.620 120.570 0.027 0.000 2.619 55 I HA 0.682 nan 4.170 nan 0.000 0.292 55 I C -2.456 173.671 176.117 0.018 0.000 1.100 55 I CA -0.914 60.399 61.300 0.022 0.000 1.043 55 I CB 4.064 42.076 38.000 0.020 0.000 1.239 55 I HN 0.465 8.692 8.210 0.027 0.000 0.420 56 A N 6.047 128.877 122.820 0.016 0.000 2.517 56 A HA 0.521 nan 4.320 nan 0.000 0.297 56 A C -2.480 175.112 177.584 0.013 0.000 1.050 56 A CA -0.319 51.726 52.037 0.014 0.000 0.694 56 A CB 3.441 22.450 19.000 0.014 0.000 1.277 56 A HN 0.244 8.405 8.150 0.017 0.000 0.400 57 T N 3.996 118.557 114.554 0.011 0.000 2.749 57 T HA 0.569 nan 4.350 nan 0.000 0.287 57 T C -0.232 174.473 174.700 0.010 0.000 0.970 57 T CA -0.223 61.883 62.100 0.011 0.000 0.980 57 T CB 0.442 69.316 68.868 0.009 0.000 0.924 57 T HN 0.362 8.608 8.240 0.010 0.000 0.456 58 V N 6.844 126.764 119.914 0.010 0.000 2.443 58 V HA 0.225 nan 4.120 nan 0.000 0.293 58 V C -0.282 175.817 176.094 0.008 0.000 1.021 58 V CA -1.048 61.258 62.300 0.009 0.000 0.848 58 V CB 1.760 33.589 31.823 0.010 0.000 0.998 58 V HN 0.833 9.030 8.190 0.012 0.000 0.424 59 D N 8.314 128.718 120.400 0.006 0.000 2.723 59 D HA -0.341 nan 4.640 nan 0.000 0.236 59 D C -1.012 175.292 176.300 0.007 0.000 1.138 59 D CA 1.070 55.073 54.000 0.006 0.000 0.676 59 D CB -0.861 39.942 40.800 0.005 0.000 1.069 59 D HN 0.485 8.859 8.370 0.006 0.000 0.430 60 K N -9.316 111.088 120.400 0.007 0.000 3.547 60 K HA -0.373 nan 4.320 nan 0.000 0.309 60 K C -1.723 174.882 176.600 0.008 0.000 1.324 60 K CA 0.774 57.065 56.287 0.007 0.000 0.988 60 K CB -0.847 31.657 32.500 0.006 0.000 1.261 60 K HN 0.009 8.262 8.250 0.007 0.000 0.444 61 L N 0.746 121.975 121.223 0.010 0.000 2.305 61 L HA 0.234 nan 4.340 nan 0.000 0.284 61 L C -1.638 175.239 176.870 0.013 0.000 1.013 61 L CA -1.018 53.829 54.840 0.012 0.000 0.819 61 L CB 1.932 43.999 42.059 0.014 0.000 1.227 61 L HN -0.449 7.597 8.230 0.010 0.190 0.417 62 E N 5.413 125.621 120.200 0.013 0.000 2.259 62 E HA 0.365 nan 4.350 nan 0.000 0.281 62 E C -0.820 175.790 176.600 0.016 0.000 1.037 62 E CA 0.111 56.519 56.400 0.013 0.000 0.854 62 E CB 0.801 30.508 29.700 0.012 0.000 1.051 62 E HN 0.251 8.618 8.360 0.012 0.000 0.409 63 L N 5.273 126.506 121.223 0.018 0.000 2.331 63 L HA 0.458 nan 4.340 nan 0.000 0.275 63 L C -1.202 175.680 176.870 0.020 0.000 1.022 63 L CA -1.106 53.746 54.840 0.021 0.000 0.812 63 L CB 1.861 43.935 42.059 0.024 0.000 1.257 63 L HN 0.852 8.985 8.230 0.017 0.107 0.435 64 K N -0.705 119.708 120.400 0.020 0.000 2.426 64 K HA 0.794 nan 4.320 nan 0.000 0.251 64 K C -1.123 175.490 176.600 0.022 0.000 0.941 64 K CA -1.406 54.893 56.287 0.020 0.000 0.808 64 K CB 4.124 36.634 32.500 0.017 0.000 1.265 64 K HN 0.712 8.912 8.250 0.021 0.063 0.432 65 G N 0.458 109.273 108.800 0.025 0.000 2.550 65 G HA2 0.477 nan 3.960 nan 0.000 0.293 65 G HA3 0.477 nan 3.960 nan 0.000 0.293 65 G C -3.024 171.896 174.900 0.034 0.000 1.402 65 G CA 0.247 45.363 45.100 0.026 0.000 0.784 65 G HN 0.004 8.310 8.290 0.027 0.000 0.482 66 T N -5.194 109.383 114.554 0.038 0.000 2.883 66 T HA 0.856 nan 4.350 nan 0.000 0.296 66 T C -1.955 172.783 174.700 0.063 0.000 1.117 66 T CA -2.227 59.905 62.100 0.054 0.000 1.006 66 T CB 3.221 72.111 68.868 0.038 0.000 1.191 66 T HN 0.212 8.471 8.240 0.032 0.000 0.508 67 S N -2.024 113.736 115.700 0.100 0.000 2.547 67 S HA 0.399 nan 4.470 nan 0.000 0.270 67 S C -0.689 174.007 174.600 0.160 0.000 1.150 67 S CA -1.888 56.371 58.200 0.099 0.000 0.850 67 S CB 2.252 65.497 63.200 0.075 0.000 1.118 67 S HN 0.109 8.499 8.310 0.134 0.000 0.461 68 D N 2.026 122.498 120.400 0.120 0.000 2.269 68 D HA -0.134 nan 4.640 nan 0.000 0.208 68 D C 0.124 176.547 176.300 0.204 0.000 0.963 68 D CA 1.592 55.681 54.000 0.149 0.000 0.864 68 D CB 0.008 40.857 40.800 0.082 0.000 0.936 68 D HN 0.276 8.694 8.370 0.080 0.000 0.505 69 K N -0.080 120.382 120.400 0.103 0.000 2.098 69 K HA 0.152 nan 4.320 nan 0.000 0.258 69 K C -0.545 175.908 176.600 -0.245 0.000 0.973 69 K CA -0.511 55.757 56.287 -0.030 0.000 0.898 69 K CB 1.326 33.805 32.500 -0.036 0.000 1.057 69 K HN -0.338 7.918 8.250 0.084 0.045 0.447 70 N N 0.630 119.021 118.700 -0.515 0.000 2.328 70 N HA 0.054 nan 4.740 nan 0.000 0.247 70 N C -0.436 174.870 175.510 -0.341 0.000 1.165 70 N CA 0.196 52.793 53.050 -0.755 0.000 0.873 70 N CB -1.071 36.574 38.487 -1.404 0.000 1.125 70 N HN 0.319 8.476 8.380 -0.372 0.000 0.513 71 N N -0.693 117.889 118.700 -0.197 0.000 2.373 71 N HA -0.017 nan 4.740 nan 0.000 0.181 71 N C 0.619 176.083 175.510 -0.077 0.000 1.082 71 N CA -0.111 52.870 53.050 -0.115 0.000 0.885 71 N CB -0.315 38.125 38.487 -0.079 0.000 0.977 71 N HN -0.114 8.103 8.380 -0.176 0.057 0.462 72 G N -2.127 106.630 108.800 -0.072 0.000 2.184 72 G HA2 -0.276 nan 3.960 nan 0.000 0.206 72 G HA3 -0.276 nan 3.960 nan 0.000 0.206 72 G C -0.649 174.239 174.900 -0.018 0.000 0.995 72 G CA -0.373 44.706 45.100 -0.036 0.000 0.651 72 G HN 0.206 8.405 8.290 -0.093 0.035 0.511 73 S N 1.118 116.804 115.700 -0.022 0.000 2.601 73 S HA 0.244 nan 4.470 nan 0.000 0.271 73 S C -0.648 173.954 174.600 0.004 0.000 1.305 73 S CA -0.459 57.737 58.200 -0.007 0.000 1.022 73 S CB 1.192 64.386 63.200 -0.010 0.000 0.940 73 S HN -0.577 7.950 8.310 -0.037 -0.239 0.525 74 G N -0.486 108.321 108.800 0.012 0.000 2.320 74 G HA2 -0.078 nan 3.960 nan 0.000 0.274 74 G HA3 -0.078 nan 3.960 nan 0.000 0.274 74 G C -3.252 171.661 174.900 0.023 0.000 1.324 74 G CA -0.182 44.930 45.100 0.019 0.000 0.957 74 G HN -0.258 8.039 8.290 0.011 0.000 0.481 75 V N 0.788 120.717 119.914 0.025 0.000 2.540 75 V HA 0.779 nan 4.120 nan 0.000 0.302 75 V C -1.640 174.471 176.094 0.029 0.000 1.035 75 V CA -0.724 61.593 62.300 0.029 0.000 0.873 75 V CB 1.631 33.471 31.823 0.028 0.000 0.992 75 V HN 0.337 8.542 8.190 0.026 0.000 0.428 76 L N 5.151 126.393 121.223 0.032 0.000 2.341 76 L HA 0.689 nan 4.340 nan 0.000 0.267 76 L C -1.494 175.398 176.870 0.036 0.000 1.009 76 L CA -1.050 53.808 54.840 0.030 0.000 0.819 76 L CB 3.663 45.739 42.059 0.027 0.000 1.323 76 L HN 0.907 9.159 8.230 0.035 0.000 0.425 77 E N -1.197 119.022 120.200 0.031 0.000 2.413 77 E HA 0.755 nan 4.350 nan 0.000 0.277 77 E C -1.532 175.086 176.600 0.030 0.000 0.958 77 E CA -1.226 55.196 56.400 0.036 0.000 0.779 77 E CB 5.023 34.739 29.700 0.027 0.000 1.278 77 E HN 0.396 8.734 8.360 0.026 0.038 0.456 78 G N -2.141 106.680 108.800 0.035 0.000 2.623 78 G HA2 0.354 nan 3.960 nan 0.000 0.290 78 G HA3 0.354 nan 3.960 nan 0.000 0.290 78 G C -3.345 171.574 174.900 0.032 0.000 1.437 78 G CA -0.126 44.990 45.100 0.028 0.000 0.798 78 G HN 0.328 8.646 8.290 0.047 0.000 0.488 79 V N -0.405 119.524 119.914 0.025 0.000 2.577 79 V HA 0.477 nan 4.120 nan 0.000 0.303 79 V C -0.224 175.883 176.094 0.022 0.000 1.042 79 V CA -1.517 60.798 62.300 0.026 0.000 0.872 79 V CB 1.755 33.589 31.823 0.018 0.000 0.998 79 V HN 0.293 8.495 8.190 0.020 0.000 0.423 80 K N 4.762 125.176 120.400 0.024 0.000 2.187 80 K HA 0.084 nan 4.320 nan 0.000 0.247 80 K C 1.494 178.103 176.600 0.015 0.000 1.019 80 K CA -0.477 55.821 56.287 0.018 0.000 0.893 80 K CB 0.890 33.401 32.500 0.019 0.000 1.025 80 K HN 0.467 8.736 8.250 0.030 0.000 0.500 81 A N 1.419 124.246 122.820 0.012 0.000 2.070 81 A HA -0.208 nan 4.320 nan 0.000 0.220 81 A C -0.117 177.474 177.584 0.010 0.000 1.159 81 A CA 2.452 54.495 52.037 0.010 0.000 0.656 81 A CB -0.700 18.305 19.000 0.009 0.000 0.800 81 A HN 0.416 8.573 8.150 0.012 0.000 0.453 82 D N -5.811 114.597 120.400 0.012 0.000 2.319 82 D HA -0.076 nan 4.640 nan 0.000 0.230 82 D C 0.008 176.317 176.300 0.015 0.000 1.094 82 D CA -0.835 53.172 54.000 0.012 0.000 0.856 82 D CB -1.430 39.378 40.800 0.013 0.000 0.915 82 D HN -0.435 7.908 8.370 0.013 0.034 0.517 83 K N -6.127 114.282 120.400 0.015 0.000 3.553 83 K HA -0.450 nan 4.320 nan 0.000 0.303 83 K C -0.169 176.446 176.600 0.025 0.000 1.327 83 K CA 1.337 57.634 56.287 0.017 0.000 0.983 83 K CB -1.460 31.047 32.500 0.012 0.000 1.275 83 K HN -0.217 7.849 8.250 0.014 0.192 0.453 84 C N 0.910 120.228 119.300 0.031 0.000 2.653 84 C HA -0.034 nan 4.460 nan 0.000 0.421 84 C C -0.123 174.906 174.990 0.065 0.000 1.334 84 C CA 1.064 60.111 59.018 0.048 0.000 1.885 84 C CB -0.149 27.614 27.740 0.038 0.000 2.645 84 C HN -0.124 8.365 8.230 0.025 -0.243 0.601 85 K N 4.828 125.293 120.400 0.108 0.000 2.234 85 K HA 0.462 nan 4.320 nan 0.000 0.282 85 K C -1.550 175.173 176.600 0.205 0.000 1.039 85 K CA -0.516 55.849 56.287 0.129 0.000 0.928 85 K CB 0.361 32.917 32.500 0.094 0.000 1.039 85 K HN 0.004 8.332 8.250 0.129 0.000 0.470 86 V N 5.328 125.324 119.914 0.136 0.000 2.417 86 V HA 0.648 nan 4.120 nan 0.000 0.291 86 V C -1.762 174.412 176.094 0.133 0.000 1.024 86 V CA -1.443 60.927 62.300 0.117 0.000 0.861 86 V CB 1.902 33.758 31.823 0.055 0.000 0.985 86 V HN 0.911 9.157 8.190 0.095 0.000 0.436 87 K N 6.681 127.181 120.400 0.166 0.000 2.426 87 K HA 0.819 nan 4.320 nan 0.000 0.254 87 K C -2.936 173.720 176.600 0.094 0.000 0.936 87 K CA -1.445 54.934 56.287 0.154 0.000 0.801 87 K CB 4.126 36.788 32.500 0.271 0.000 1.139 87 K HN 0.792 9.130 8.250 0.147 0.000 0.424 88 L N 6.909 128.171 121.223 0.064 0.000 2.325 88 L HA 0.654 nan 4.340 nan 0.000 0.281 88 L C -2.437 174.459 176.870 0.042 0.000 1.004 88 L CA -1.077 53.789 54.840 0.043 0.000 0.823 88 L CB 3.292 45.370 42.059 0.031 0.000 1.236 88 L HN 0.768 8.929 8.230 0.062 0.106 0.415 89 T N 9.891 124.469 114.554 0.040 0.000 2.770 89 T HA 0.563 nan 4.350 nan 0.000 0.283 89 T C -1.115 173.600 174.700 0.025 0.000 0.988 89 T CA -0.319 61.801 62.100 0.035 0.000 0.957 89 T CB 0.549 69.442 68.868 0.041 0.000 0.930 89 T HN 0.873 9.136 8.240 0.038 0.000 0.443 90 I N 7.928 128.510 120.570 0.020 0.000 2.312 90 I HA 0.458 nan 4.170 nan 0.000 0.290 90 I C -0.602 175.521 176.117 0.011 0.000 1.008 90 I CA -1.285 60.023 61.300 0.013 0.000 1.226 90 I CB 1.334 39.339 38.000 0.009 0.000 1.371 90 I HN 1.107 9.330 8.210 0.021 0.000 0.468 91 S N 8.487 124.193 115.700 0.010 0.000 2.566 91 S HA -0.193 nan 4.470 nan 0.000 0.280 91 S C 0.892 175.494 174.600 0.004 0.000 1.343 91 S CA -0.003 58.202 58.200 0.009 0.000 1.036 91 S CB 0.486 63.692 63.200 0.009 0.000 0.866 91 S HN 0.519 8.836 8.310 0.011 0.000 0.526 92 D N 1.524 121.926 120.400 0.003 0.000 2.172 92 D HA -0.329 nan 4.640 nan 0.000 0.196 92 D C 0.528 176.825 176.300 -0.006 0.000 0.999 92 D CA 3.306 57.305 54.000 -0.001 0.000 0.856 92 D CB -0.007 40.793 40.800 0.001 0.000 0.934 92 D HN 0.504 8.877 8.370 0.006 0.000 0.453 93 D N -4.818 115.579 120.400 -0.004 0.000 2.368 93 D HA -0.024 nan 4.640 nan 0.000 0.218 93 D C -0.047 176.249 176.300 -0.006 0.000 1.112 93 D CA -1.154 52.842 54.000 -0.006 0.000 0.834 93 D CB -0.843 39.955 40.800 -0.004 0.000 0.953 93 D HN -0.102 8.251 8.370 -0.001 0.016 0.505 94 L N -4.734 116.486 121.223 -0.005 0.000 4.232 94 L HA -0.369 nan 4.340 nan 0.000 0.415 94 L C 1.072 177.942 176.870 -0.001 0.000 1.168 94 L CA 0.709 55.546 54.840 -0.004 0.000 0.966 94 L CB -1.877 40.177 42.059 -0.008 0.000 2.052 94 L HN 0.110 8.137 8.230 -0.004 0.200 0.887 95 G N -2.247 106.553 108.800 0.001 0.000 2.712 95 G HA2 -0.107 nan 3.960 nan 0.000 0.212 95 G HA3 -0.107 nan 3.960 nan 0.000 0.212 95 G C -2.059 172.844 174.900 0.005 0.000 1.142 95 G CA 0.279 45.381 45.100 0.003 0.000 0.789 95 G HN 0.031 8.487 8.290 0.001 -0.165 0.535 96 Q N -1.879 117.925 119.800 0.007 0.000 2.472 96 Q HA 0.550 nan 4.340 nan 0.000 0.281 96 Q C -2.509 173.497 176.000 0.011 0.000 0.997 96 Q CA -0.829 54.980 55.803 0.009 0.000 0.828 96 Q CB 3.612 32.357 28.738 0.012 0.000 1.443 96 Q HN -0.327 7.905 8.270 0.006 0.042 0.390 97 T N -0.986 113.575 114.554 0.012 0.000 2.893 97 T HA 0.765 nan 4.350 nan 0.000 0.291 97 T C -1.454 173.256 174.700 0.016 0.000 1.028 97 T CA -2.102 60.006 62.100 0.014 0.000 0.995 97 T CB 3.025 71.899 68.868 0.011 0.000 1.051 97 T HN 0.545 8.792 8.240 0.011 0.000 0.470 98 T N 4.782 119.348 114.554 0.020 0.000 2.847 98 T HA 0.629 nan 4.350 nan 0.000 0.291 98 T C -2.276 172.434 174.700 0.016 0.000 0.998 98 T CA 0.274 62.386 62.100 0.020 0.000 0.967 98 T CB 1.483 70.368 68.868 0.030 0.000 0.954 98 T HN 0.584 8.837 8.240 0.022 0.000 0.441 99 L N 7.769 128.993 121.223 0.001 0.000 2.294 99 L HA 0.686 nan 4.340 nan 0.000 0.283 99 L C -2.434 174.401 176.870 -0.058 0.000 1.015 99 L CA -1.042 53.792 54.840 -0.011 0.000 0.831 99 L CB 2.541 44.596 42.059 -0.006 0.000 1.217 99 L HN 0.726 8.957 8.230 0.001 0.000 0.420 100 E N 7.137 127.276 120.200 -0.101 0.000 2.199 100 E HA 0.623 nan 4.350 nan 0.000 0.269 100 E C -1.819 174.573 176.600 -0.347 0.000 0.899 100 E CA -1.646 54.559 56.400 -0.326 0.000 0.772 100 E CB 3.507 32.897 29.700 -0.518 0.000 1.155 100 E HN 0.815 9.155 8.360 -0.032 0.000 0.408 101 V N 2.681 122.327 119.914 -0.446 0.000 2.407 101 V HA 0.747 nan 4.120 nan 0.000 0.291 101 V C -1.510 174.349 176.094 -0.392 0.000 1.018 101 V CA -0.847 61.304 62.300 -0.248 0.000 0.842 101 V CB 1.053 32.808 31.823 -0.114 0.000 0.996 101 V HN 0.179 8.077 8.190 -0.487 0.000 0.426 102 F N 6.277 126.184 119.950 -0.072 0.000 2.541 102 F HA 0.706 nan 4.527 nan 0.000 0.331 102 F C -0.161 175.604 175.800 -0.059 0.000 1.057 102 F CA -2.395 55.550 58.000 -0.091 0.000 0.975 102 F CB 3.060 42.008 39.000 -0.085 0.000 1.246 102 F HN 1.053 9.386 8.300 0.239 0.110 0.484 103 K N 0.235 120.724 120.400 0.149 0.000 2.143 103 K HA -0.041 nan 4.320 nan 0.000 0.239 103 K C 1.534 178.176 176.600 0.070 0.000 1.048 103 K CA 0.519 56.851 56.287 0.075 0.000 0.867 103 K CB 0.320 32.849 32.500 0.048 0.000 1.088 103 K HN 0.439 8.784 8.250 0.160 0.000 0.510 104 E N -0.472 119.750 120.200 0.037 0.000 2.401 104 E HA -0.355 nan 4.350 nan 0.000 0.199 104 E C 0.471 177.071 176.600 0.000 0.000 1.023 104 E CA 2.735 59.147 56.400 0.020 0.000 0.859 104 E CB -0.673 29.034 29.700 0.012 0.000 0.780 104 E HN 0.665 9.044 8.360 0.031 0.000 0.523 105 D N -2.780 117.619 120.400 -0.001 0.000 2.363 105 D HA -0.159 nan 4.640 nan 0.000 0.226 105 D C 1.009 177.267 176.300 -0.069 0.000 1.020 105 D CA -0.689 53.295 54.000 -0.026 0.000 0.892 105 D CB -1.488 39.303 40.800 -0.015 0.000 0.900 105 D HN -0.355 7.973 8.370 0.015 0.051 0.531 106 G N 0.223 108.977 108.800 -0.076 0.000 2.233 106 G HA2 -0.371 nan 3.960 nan 0.000 0.270 106 G HA3 -0.371 nan 3.960 nan 0.000 0.270 106 G C -0.749 173.882 174.900 -0.449 0.000 1.011 106 G CA 1.200 46.150 45.100 -0.250 0.000 0.762 106 G HN 0.117 8.205 8.290 -0.013 0.195 0.511 107 K N -4.120 116.176 120.400 -0.173 0.000 2.567 107 K HA 0.171 nan 4.320 nan 0.000 0.199 107 K C -0.305 176.373 176.600 0.131 0.000 1.412 107 K CA 0.180 56.404 56.287 -0.105 0.000 1.020 107 K CB 2.374 34.828 32.500 -0.077 0.000 1.487 107 K HN -0.437 8.032 8.250 -0.047 -0.248 0.531 108 T N 5.446 120.065 114.554 0.108 0.000 2.752 108 T HA 0.012 nan 4.350 nan 0.000 0.295 108 T C -0.994 173.732 174.700 0.042 0.000 0.923 108 T CA 1.220 63.358 62.100 0.063 0.000 1.112 108 T CB -0.122 68.764 68.868 0.031 0.000 0.884 108 T HN -0.478 8.220 8.240 0.063 -0.421 0.525 109 L N 6.912 128.012 121.223 -0.205 0.000 2.380 109 L HA 0.127 nan 4.340 nan 0.000 0.273 109 L C -0.793 175.772 176.870 -0.508 0.000 1.138 109 L CA 0.943 55.400 54.840 -0.638 0.000 0.832 109 L CB 0.556 41.770 42.059 -1.408 0.000 1.124 109 L HN 0.370 8.473 8.230 -0.212 0.000 0.454 110 V N 0.981 120.683 119.914 -0.354 0.000 3.048 110 V HA 0.233 nan 4.120 nan 0.000 0.241 110 V C -0.606 175.506 176.094 0.030 0.000 1.129 110 V CA 0.919 63.162 62.300 -0.095 0.000 1.128 110 V CB 1.183 32.971 31.823 -0.058 0.000 0.849 110 V HN 0.881 8.807 8.190 -0.439 0.000 0.475 111 S N -3.492 112.159 115.700 -0.083 0.000 2.565 111 S HA 0.560 nan 4.470 nan 0.000 0.269 111 S C -2.473 172.120 174.600 -0.012 0.000 1.153 111 S CA -0.548 57.710 58.200 0.097 0.000 0.835 111 S CB 2.659 65.879 63.200 0.034 0.000 1.122 111 S HN -0.456 7.677 8.310 -0.295 0.000 0.462 112 K N 0.372 120.862 120.400 0.150 0.000 2.589 112 K HA 0.337 nan 4.320 nan 0.000 0.253 112 K C -3.147 173.495 176.600 0.071 0.000 0.974 112 K CA 0.304 56.633 56.287 0.070 0.000 0.835 112 K CB 3.871 36.471 32.500 0.167 0.000 1.272 112 K HN 0.514 8.894 8.250 0.216 0.000 0.444 113 K N 6.516 126.930 120.400 0.023 0.000 2.507 113 K HA 0.630 nan 4.320 nan 0.000 0.252 113 K C -2.199 174.411 176.600 0.018 0.000 0.943 113 K CA -1.289 55.011 56.287 0.023 0.000 0.808 113 K CB 3.593 36.100 32.500 0.013 0.000 1.142 113 K HN 0.489 8.737 8.250 -0.004 0.000 0.426 114 V N 8.390 128.318 119.914 0.023 0.000 2.370 114 V HA 0.592 nan 4.120 nan 0.000 0.279 114 V C -1.381 174.723 176.094 0.016 0.000 1.029 114 V CA -1.077 61.235 62.300 0.020 0.000 0.870 114 V CB 1.150 32.988 31.823 0.025 0.000 0.984 114 V HN 0.698 8.904 8.190 0.026 0.000 0.451 115 T N 10.195 124.757 114.554 0.013 0.000 2.841 115 T HA 0.647 nan 4.350 nan 0.000 0.283 115 T C -1.804 172.902 174.700 0.009 0.000 1.000 115 T CA -1.300 60.806 62.100 0.010 0.000 0.977 115 T CB 2.174 71.046 68.868 0.007 0.000 0.979 115 T HN 0.712 8.960 8.240 0.013 0.000 0.446 116 S N 3.181 118.886 115.700 0.008 0.000 2.654 116 S HA 0.642 nan 4.470 nan 0.000 0.283 116 S C 1.379 175.982 174.600 0.005 0.000 1.180 116 S CA -2.699 55.505 58.200 0.008 0.000 1.021 116 S CB 1.492 64.697 63.200 0.008 0.000 1.018 116 S HN 0.685 9.000 8.310 0.008 0.000 0.532 117 K N 4.977 125.380 120.400 0.005 0.000 2.360 117 K HA -0.158 nan 4.320 nan 0.000 0.201 117 K C -0.131 176.471 176.600 0.003 0.000 1.046 117 K CA 2.106 58.395 56.287 0.003 0.000 0.945 117 K CB -0.547 31.954 32.500 0.002 0.000 0.750 117 K HN 0.367 8.620 8.250 0.005 0.000 0.464 118 D N -2.653 117.749 120.400 0.004 0.000 2.325 118 D HA 0.028 nan 4.640 nan 0.000 0.225 118 D C -0.647 175.655 176.300 0.002 0.000 1.096 118 D CA -0.522 53.480 54.000 0.003 0.000 0.844 118 D CB -0.894 39.909 40.800 0.005 0.000 0.925 118 D HN -0.666 7.652 8.370 0.005 0.055 0.513 119 K N -5.634 114.767 120.400 0.002 0.000 3.553 119 K HA -0.468 nan 4.320 nan 0.000 0.303 119 K C -0.536 176.064 176.600 0.000 0.000 1.327 119 K CA 1.660 57.947 56.287 0.000 0.000 0.983 119 K CB -1.056 31.443 32.500 -0.002 0.000 1.275 119 K HN 0.046 8.205 8.250 0.002 0.092 0.453 120 S N -1.057 114.644 115.700 0.003 0.000 2.603 120 S HA 0.321 nan 4.470 nan 0.000 0.268 120 S C -0.962 173.642 174.600 0.006 0.000 1.317 120 S CA 0.270 58.473 58.200 0.004 0.000 1.012 120 S CB 1.382 64.586 63.200 0.007 0.000 0.926 120 S HN -0.387 8.153 8.310 0.004 -0.228 0.539 121 S N -1.531 114.173 115.700 0.007 0.000 2.615 121 S HA 0.556 nan 4.470 nan 0.000 0.268 121 S C -1.772 172.836 174.600 0.013 0.000 1.146 121 S CA 0.072 58.278 58.200 0.010 0.000 0.818 121 S CB 2.398 65.602 63.200 0.006 0.000 1.111 121 S HN 0.600 8.813 8.310 0.006 0.100 0.465 122 T N 2.373 116.938 114.554 0.017 0.000 2.906 122 T HA 0.432 nan 4.350 nan 0.000 0.302 122 T C -2.467 172.245 174.700 0.020 0.000 1.002 122 T CA 0.448 62.560 62.100 0.021 0.000 0.988 122 T CB 2.120 71.003 68.868 0.025 0.000 0.972 122 T HN 0.638 8.889 8.240 0.017 0.000 0.447 123 E N 6.366 126.574 120.200 0.014 0.000 2.114 123 E HA 0.484 nan 4.350 nan 0.000 0.266 123 E C -1.785 174.815 176.600 -0.001 0.000 0.896 123 E CA -2.052 54.356 56.400 0.014 0.000 0.750 123 E CB 2.272 31.976 29.700 0.008 0.000 1.121 123 E HN 0.770 9.139 8.360 0.014 0.000 0.413 124 E N 7.843 128.043 120.200 -0.000 0.000 2.171 124 E HA 0.501 nan 4.350 nan 0.000 0.271 124 E C -2.040 174.517 176.600 -0.072 0.000 0.916 124 E CA -1.468 54.864 56.400 -0.114 0.000 0.774 124 E CB 3.182 32.726 29.700 -0.260 0.000 1.128 124 E HN 0.827 9.216 8.360 0.048 0.000 0.403 125 K N 4.699 125.013 120.400 -0.143 0.000 2.185 125 K HA 0.544 nan 4.320 nan 0.000 0.269 125 K C -1.350 175.174 176.600 -0.127 0.000 0.987 125 K CA -0.999 55.283 56.287 -0.007 0.000 0.865 125 K CB 2.171 34.667 32.500 -0.006 0.000 1.090 125 K HN 0.308 8.447 8.250 -0.185 0.000 0.450 126 F N 4.476 124.413 119.950 -0.022 0.000 2.518 126 F HA 0.577 nan 4.527 nan 0.000 0.338 126 F C -0.312 175.483 175.800 -0.008 0.000 1.065 126 F CA -1.765 56.226 58.000 -0.016 0.000 1.012 126 F CB 2.203 41.190 39.000 -0.022 0.000 1.297 126 F HN -0.229 8.336 8.300 0.442 0.000 0.489 127 N N 0.622 119.443 118.700 0.203 0.000 2.604 127 N HA 0.129 nan 4.740 nan 0.000 0.297 127 N C 0.723 176.295 175.510 0.104 0.000 1.266 127 N CA -1.623 51.494 53.050 0.111 0.000 0.961 127 N CB 0.625 39.152 38.487 0.067 0.000 1.166 127 N HN 0.446 8.876 8.380 0.249 0.099 0.601 128 E N -0.948 119.292 120.200 0.066 0.000 2.267 128 E HA -0.299 nan 4.350 nan 0.000 0.197 128 E C 0.817 177.448 176.600 0.052 0.000 0.998 128 E CA 3.389 59.819 56.400 0.051 0.000 0.830 128 E CB -0.232 29.490 29.700 0.036 0.000 0.751 128 E HN 0.560 8.953 8.360 0.055 0.000 0.491 129 K N -5.279 115.159 120.400 0.063 0.000 2.372 129 K HA 0.082 nan 4.320 nan 0.000 0.200 129 K C 0.767 177.416 176.600 0.082 0.000 1.022 129 K CA -0.398 55.925 56.287 0.060 0.000 1.125 129 K CB 0.206 32.736 32.500 0.050 0.000 0.855 129 K HN -0.420 8.091 8.250 0.070 -0.219 0.524 130 G N 0.024 108.894 108.800 0.116 0.000 2.137 130 G HA2 -0.371 nan 3.960 nan 0.000 0.237 130 G HA3 -0.371 nan 3.960 nan 0.000 0.237 130 G C -1.074 174.042 174.900 0.360 0.000 1.002 130 G CA 0.233 45.423 45.100 0.150 0.000 0.702 130 G HN -0.010 8.202 8.290 0.117 0.148 0.515 131 E N 0.308 120.690 120.200 0.303 0.000 2.191 131 E HA 0.241 nan 4.350 nan 0.000 0.278 131 E C -0.773 175.866 176.600 0.065 0.000 0.972 131 E CA -1.554 54.971 56.400 0.207 0.000 0.804 131 E CB 2.319 32.069 29.700 0.083 0.000 1.110 131 E HN -0.316 8.491 8.360 0.217 -0.317 0.394 132 V N 4.464 124.232 119.914 -0.243 0.000 2.493 132 V HA -0.181 nan 4.120 nan 0.000 0.292 132 V C -0.241 175.693 176.094 -0.268 0.000 1.016 132 V CA 0.871 62.794 62.300 -0.628 0.000 1.097 132 V CB -1.081 30.374 31.823 -0.614 0.000 0.947 132 V HN 0.551 8.663 8.190 -0.129 0.000 0.479 133 S N 6.854 122.426 115.700 -0.213 0.000 2.514 133 S HA 0.153 nan 4.470 nan 0.000 0.223 133 S C -0.511 174.038 174.600 -0.084 0.000 1.046 133 S CA 0.897 59.038 58.200 -0.098 0.000 0.914 133 S CB 3.146 66.321 63.200 -0.041 0.000 0.807 133 S HN 0.946 8.985 8.310 -0.265 0.111 0.497 134 E N -0.166 119.965 120.200 -0.116 0.000 2.356 134 E HA 0.509 nan 4.350 nan 0.000 0.275 134 E C -2.617 173.941 176.600 -0.070 0.000 0.904 134 E CA -0.653 55.714 56.400 -0.056 0.000 0.757 134 E CB 4.615 34.296 29.700 -0.032 0.000 1.232 134 E HN -0.533 7.712 8.360 -0.191 0.000 0.442 135 K N 2.879 123.297 120.400 0.031 0.000 2.513 135 K HA 0.676 nan 4.320 nan 0.000 0.251 135 K C -2.304 174.364 176.600 0.113 0.000 0.939 135 K CA -0.569 55.754 56.287 0.060 0.000 0.793 135 K CB 3.961 36.506 32.500 0.075 0.000 1.241 135 K HN 0.782 8.979 8.250 0.096 0.110 0.431 136 I N 6.163 126.760 120.570 0.045 0.000 2.418 136 I HA 0.589 nan 4.170 nan 0.000 0.287 136 I C -1.352 174.777 176.117 0.020 0.000 1.008 136 I CA -0.983 60.319 61.300 0.005 0.000 1.104 136 I CB 2.738 40.726 38.000 -0.020 0.000 1.264 136 I HN 0.650 8.875 8.210 0.024 0.000 0.438 137 I N 8.675 129.254 120.570 0.015 0.000 2.354 137 I HA 0.357 nan 4.170 nan 0.000 0.286 137 I C -1.195 174.918 176.117 -0.007 0.000 1.007 137 I CA -1.037 60.280 61.300 0.027 0.000 1.167 137 I CB 0.845 38.891 38.000 0.076 0.000 1.320 137 I HN 0.716 8.910 8.210 -0.028 0.000 0.458 138 T N 10.131 124.682 114.554 -0.005 0.000 2.767 138 T HA 0.501 nan 4.350 nan 0.000 0.288 138 T C -0.661 174.035 174.700 -0.006 0.000 0.963 138 T CA -0.708 61.384 62.100 -0.014 0.000 1.019 138 T CB 0.378 69.238 68.868 -0.014 0.000 0.923 138 T HN 0.906 9.045 8.240 0.003 0.103 0.468 139 R N 6.054 126.548 120.500 -0.010 0.000 2.528 139 R HA 0.290 nan 4.340 nan 0.000 0.271 139 R C 1.027 177.324 176.300 -0.004 0.000 1.056 139 R CA -0.985 55.113 56.100 -0.003 0.000 1.117 139 R CB 1.343 31.641 30.300 -0.004 0.000 1.085 139 R HN 0.614 8.872 8.270 -0.020 0.000 0.530 140 A N 2.476 125.296 122.820 0.000 0.000 1.978 140 A HA -0.299 nan 4.320 nan 0.000 0.220 140 A C 0.046 177.628 177.584 -0.004 0.000 1.170 140 A CA 2.499 54.536 52.037 -0.000 0.000 0.636 140 A CB -0.531 18.471 19.000 0.003 0.000 0.810 140 A HN 0.645 8.797 8.150 0.004 0.000 0.448 141 D N -6.405 113.992 120.400 -0.005 0.000 2.349 141 D HA -0.094 nan 4.640 nan 0.000 0.224 141 D C 1.183 177.473 176.300 -0.017 0.000 1.029 141 D CA -0.893 53.102 54.000 -0.008 0.000 0.879 141 D CB -0.787 40.009 40.800 -0.006 0.000 0.906 141 D HN -0.427 7.920 8.370 -0.003 0.022 0.528 142 G N -1.213 107.576 108.800 -0.019 0.000 2.195 142 G HA2 -0.385 nan 3.960 nan 0.000 0.246 142 G HA3 -0.385 nan 3.960 nan 0.000 0.246 142 G C -0.326 174.550 174.900 -0.040 0.000 0.984 142 G CA 0.186 45.270 45.100 -0.027 0.000 0.633 142 G HN 0.119 8.196 8.290 -0.015 0.205 0.525 143 T N -0.855 113.673 114.554 -0.044 0.000 2.913 143 T HA 0.111 nan 4.350 nan 0.000 0.297 143 T C -0.829 173.834 174.700 -0.061 0.000 1.029 143 T CA -0.146 61.916 62.100 -0.064 0.000 1.104 143 T CB 0.679 69.508 68.868 -0.066 0.000 0.964 143 T HN -0.374 8.085 8.240 -0.034 -0.239 0.532 144 R N 1.490 121.941 120.500 -0.082 0.000 2.854 144 R HA 0.961 nan 4.340 nan 0.000 0.271 144 R C -1.399 174.824 176.300 -0.129 0.000 0.996 144 R CA -1.693 54.353 56.100 -0.089 0.000 0.961 144 R CB 4.469 34.716 30.300 -0.088 0.000 1.182 144 R HN 0.646 8.750 8.270 -0.098 0.108 0.479 145 L N 1.418 122.542 121.223 -0.165 0.000 2.372 145 L HA 0.449 nan 4.340 nan 0.000 0.273 145 L C -1.882 174.699 176.870 -0.481 0.000 0.989 145 L CA -0.642 54.006 54.840 -0.319 0.000 0.841 145 L CB 2.173 44.095 42.059 -0.228 0.000 1.225 145 L HN 0.347 8.503 8.230 -0.124 0.000 0.414 146 E N 3.471 123.358 120.200 -0.521 0.000 2.151 146 E HA 0.579 nan 4.350 nan 0.000 0.275 146 E C -1.300 174.986 176.600 -0.523 0.000 0.936 146 E CA -1.521 54.634 56.400 -0.409 0.000 0.777 146 E CB 2.311 31.889 29.700 -0.203 0.000 1.108 146 E HN 0.848 8.832 8.360 -0.446 0.108 0.401 147 Y N 4.191 124.466 120.300 -0.042 0.000 2.364 147 Y HA 0.520 nan 4.550 nan 0.000 0.340 147 Y C -0.702 175.168 175.900 -0.049 0.000 0.975 147 Y CA -1.539 56.534 58.100 -0.045 0.000 1.089 147 Y CB 1.998 40.427 38.460 -0.053 0.000 1.192 147 Y HN 1.000 9.240 8.280 -0.066 0.000 0.454 148 T N -1.478 113.139 114.554 0.105 0.000 2.804 148 T HA 0.431 nan 4.350 nan 0.000 0.290 148 T C 0.153 174.873 174.700 0.033 0.000 1.099 148 T CA -2.478 59.647 62.100 0.042 0.000 1.011 148 T CB 3.076 71.952 68.868 0.014 0.000 1.291 148 T HN 0.404 8.715 8.240 0.118 0.000 0.523 149 G N 0.202 109.009 108.800 0.012 0.000 2.379 149 G HA2 -0.480 nan 3.960 nan 0.000 0.297 149 G HA3 -0.480 nan 3.960 nan 0.000 0.297 149 G C -0.058 174.842 174.900 0.000 0.000 1.004 149 G CA 1.040 46.144 45.100 0.005 0.000 0.921 149 G HN 0.381 8.675 8.290 0.006 0.000 0.511 150 I N 0.097 120.661 120.570 -0.010 0.000 2.494 150 I HA -0.310 nan 4.170 nan 0.000 0.289 150 I C -0.673 175.425 176.117 -0.032 0.000 1.106 150 I CA 0.890 62.172 61.300 -0.030 0.000 1.369 150 I CB -0.566 37.398 38.000 -0.059 0.000 1.410 150 I HN -0.476 7.718 8.210 -0.011 0.009 0.523 151 K N 7.411 127.794 120.400 -0.028 0.000 2.098 151 K HA 0.179 nan 4.320 nan 0.000 0.244 151 K C 1.436 178.020 176.600 -0.028 0.000 1.014 151 K CA -1.946 54.327 56.287 -0.022 0.000 0.917 151 K CB 0.639 33.129 32.500 -0.016 0.000 1.072 151 K HN 0.414 8.648 8.250 -0.028 0.000 0.477 152 S N 0.644 116.333 115.700 -0.019 0.000 2.400 152 S HA -0.276 nan 4.470 nan 0.000 0.232 152 S C 0.473 175.060 174.600 -0.022 0.000 1.025 152 S CA 3.036 61.226 58.200 -0.016 0.000 0.993 152 S CB -0.351 62.845 63.200 -0.007 0.000 0.808 152 S HN 0.437 8.739 8.310 -0.013 0.000 0.478 153 D N -1.929 118.457 120.400 -0.023 0.000 2.323 153 D HA -0.005 nan 4.640 nan 0.000 0.239 153 D C 0.734 177.012 176.300 -0.037 0.000 1.129 153 D CA -0.626 53.359 54.000 -0.025 0.000 0.865 153 D CB -1.094 39.694 40.800 -0.020 0.000 0.913 153 D HN -0.268 8.066 8.370 -0.020 0.024 0.517 154 G N -0.324 108.447 108.800 -0.048 0.000 2.184 154 G HA2 -0.434 nan 3.960 nan 0.000 0.264 154 G HA3 -0.434 nan 3.960 nan 0.000 0.264 154 G C -0.598 174.256 174.900 -0.077 0.000 0.975 154 G CA 0.549 45.606 45.100 -0.071 0.000 0.642 154 G HN -0.123 8.046 8.290 -0.045 0.094 0.536 155 S N 0.105 115.774 115.700 -0.052 0.000 2.669 155 S HA 0.461 nan 4.470 nan 0.000 0.270 155 S C -0.972 173.609 174.600 -0.031 0.000 1.225 155 S CA -0.713 57.463 58.200 -0.040 0.000 0.991 155 S CB 1.640 64.825 63.200 -0.024 0.000 0.987 155 S HN -0.848 7.568 8.310 -0.042 -0.131 0.552 156 G N -2.732 106.064 108.800 -0.007 0.000 2.313 156 G HA2 0.033 nan 3.960 nan 0.000 0.296 156 G HA3 0.033 nan 3.960 nan 0.000 0.296 156 G C -3.315 171.616 174.900 0.051 0.000 1.356 156 G CA 0.361 45.472 45.100 0.018 0.000 0.833 156 G HN -0.380 7.908 8.290 -0.002 0.000 0.552 157 K N -0.791 119.646 120.400 0.061 0.000 2.144 157 K HA 0.608 nan 4.320 nan 0.000 0.270 157 K C -1.746 174.913 176.600 0.099 0.000 1.005 157 K CA -1.492 54.830 56.287 0.058 0.000 0.932 157 K CB 2.078 34.595 32.500 0.028 0.000 1.021 157 K HN 0.112 8.394 8.250 0.053 0.000 0.462 158 A N 3.765 126.620 122.820 0.059 0.000 2.498 158 A HA 0.858 nan 4.320 nan 0.000 0.298 158 A C -2.286 175.248 177.584 -0.084 0.000 1.075 158 A CA -1.412 50.620 52.037 -0.007 0.000 0.714 158 A CB 3.609 22.668 19.000 0.099 0.000 1.299 158 A HN 0.188 8.360 8.150 0.037 0.000 0.407 159 K N -0.326 119.962 120.400 -0.187 0.000 2.525 159 K HA 0.495 nan 4.320 nan 0.000 0.254 159 K C -2.591 173.898 176.600 -0.185 0.000 0.934 159 K CA -0.386 55.817 56.287 -0.140 0.000 0.802 159 K CB 4.638 37.072 32.500 -0.111 0.000 1.295 159 K HN 0.433 8.481 8.250 -0.336 0.000 0.433 160 E N 3.584 123.710 120.200 -0.123 0.000 2.129 160 E HA 0.528 nan 4.350 nan 0.000 0.268 160 E C -1.526 174.999 176.600 -0.126 0.000 0.900 160 E CA -1.886 54.438 56.400 -0.127 0.000 0.755 160 E CB 2.659 32.311 29.700 -0.081 0.000 1.117 160 E HN 0.577 8.780 8.360 -0.081 0.109 0.410 161 V N 7.548 127.379 119.914 -0.138 0.000 2.385 161 V HA 0.504 nan 4.120 nan 0.000 0.269 161 V C -1.024 174.960 176.094 -0.183 0.000 1.043 161 V CA 0.056 62.270 62.300 -0.142 0.000 0.906 161 V CB -0.504 31.252 31.823 -0.111 0.000 0.995 161 V HN 0.876 8.861 8.190 -0.140 0.121 0.467 162 L N 6.635 127.684 121.223 -0.291 0.000 2.271 162 L HA 0.477 nan 4.340 nan 0.000 0.265 162 L C -0.524 176.139 176.870 -0.345 0.000 1.013 162 L CA -1.542 53.066 54.840 -0.386 0.000 0.820 162 L CB 2.803 44.429 42.059 -0.721 0.000 1.352 162 L HN 0.429 8.470 8.230 -0.316 0.000 0.443 163 K N 1.406 121.646 120.400 -0.266 0.000 2.363 163 K HA -0.088 nan 4.320 nan 0.000 0.289 163 K C 0.619 177.177 176.600 -0.070 0.000 1.063 163 K CA 0.240 56.450 56.287 -0.127 0.000 0.967 163 K CB -1.684 30.784 32.500 -0.053 0.000 0.987 163 K HN 0.597 8.697 8.250 -0.251 0.000 0.473 164 G N 2.746 111.545 108.800 -0.001 0.000 2.258 164 G HA2 -0.311 nan 3.960 nan 0.000 0.233 164 G HA3 -0.311 nan 3.960 nan 0.000 0.233 164 G C -2.154 172.902 174.900 0.259 0.000 1.006 164 G CA 0.138 45.328 45.100 0.149 0.000 0.620 164 G HN 0.263 8.533 8.290 -0.033 0.000 0.511 165 Y N -5.255 115.040 120.300 -0.009 0.000 2.656 165 Y HA 0.344 nan 4.550 nan 0.000 0.334 165 Y C -3.092 172.803 175.900 -0.009 0.000 1.179 165 Y CA -2.160 55.935 58.100 -0.008 0.000 1.050 165 Y CB 0.736 39.193 38.460 -0.005 0.000 1.308 165 Y HN -0.938 7.115 8.280 -0.258 0.072 0.456 166 V N 0.745 120.723 119.914 0.106 0.000 2.487 166 V HA 0.654 nan 4.120 nan 0.000 0.298 166 V C -1.235 174.910 176.094 0.086 0.000 1.028 166 V CA -0.995 61.317 62.300 0.020 0.000 0.860 166 V CB 1.577 33.401 31.823 0.002 0.000 0.991 166 V HN 0.093 8.396 8.190 0.189 0.000 0.427 167 L N 7.017 128.271 121.223 0.052 0.000 2.322 167 L HA 0.506 nan 4.340 nan 0.000 0.279 167 L C -1.068 175.813 176.870 0.018 0.000 1.036 167 L CA -0.936 53.948 54.840 0.072 0.000 0.807 167 L CB 1.758 43.872 42.059 0.092 0.000 1.226 167 L HN 0.736 8.960 8.230 -0.010 0.000 0.433 168 E N 0.122 120.334 120.200 0.020 0.000 2.288 168 E HA 0.741 nan 4.350 nan 0.000 0.268 168 E C -1.150 175.452 176.600 0.003 0.000 0.885 168 E CA -1.334 55.066 56.400 0.000 0.000 0.767 168 E CB 4.326 34.027 29.700 0.001 0.000 1.220 168 E HN 0.452 8.833 8.360 0.034 0.000 0.427 169 G N 0.683 109.483 108.800 -0.000 0.000 2.604 169 G HA2 0.654 nan 3.960 nan 0.000 0.242 169 G HA3 0.654 nan 3.960 nan 0.000 0.242 169 G C -2.252 172.658 174.900 0.017 0.000 1.208 169 G CA 0.696 45.800 45.100 0.006 0.000 0.912 169 G HN 0.208 8.494 8.290 -0.006 0.000 0.502 170 T N -2.982 111.587 114.554 0.026 0.000 2.858 170 T HA 0.994 nan 4.350 nan 0.000 0.285 170 T C -2.158 172.582 174.700 0.066 0.000 1.052 170 T CA -2.117 60.007 62.100 0.039 0.000 1.009 170 T CB 3.598 72.477 68.868 0.018 0.000 1.241 170 T HN 0.230 8.481 8.240 0.018 0.000 0.542 171 L N -1.142 120.118 121.223 0.061 0.000 2.409 171 L HA 0.826 nan 4.340 nan 0.000 0.262 171 L C -2.333 174.527 176.870 -0.017 0.000 0.992 171 L CA -0.897 53.967 54.840 0.040 0.000 0.817 171 L CB 3.957 46.051 42.059 0.058 0.000 1.350 171 L HN 0.093 8.350 8.230 0.045 0.000 0.411 172 T N -1.766 112.761 114.554 -0.044 0.000 2.841 172 T HA 0.467 nan 4.350 nan 0.000 0.296 172 T C -0.569 174.089 174.700 -0.070 0.000 1.166 172 T CA -1.370 60.700 62.100 -0.049 0.000 1.007 172 T CB 2.741 71.589 68.868 -0.034 0.000 1.253 172 T HN 0.079 8.291 8.240 -0.048 0.000 0.511 173 A N 0.767 123.549 122.820 -0.063 0.000 1.986 173 A HA -0.310 nan 4.320 nan 0.000 0.220 173 A C 0.916 178.464 177.584 -0.060 0.000 1.171 173 A CA 2.876 54.874 52.037 -0.066 0.000 0.640 173 A CB -0.303 18.667 19.000 -0.049 0.000 0.811 173 A HN 0.723 8.841 8.150 -0.052 0.000 0.451 174 E N -4.153 116.019 120.200 -0.047 0.000 2.033 174 E HA -0.147 nan 4.350 nan 0.000 0.189 174 E C 0.190 176.765 176.600 -0.042 0.000 0.979 174 E CA 1.067 57.443 56.400 -0.040 0.000 0.802 174 E CB 0.582 30.263 29.700 -0.032 0.000 0.763 174 E HN -0.206 8.102 8.360 -0.044 0.026 0.449 175 K N -3.475 116.900 120.400 -0.042 0.000 2.617 175 K HA 0.370 nan 4.320 nan 0.000 0.293 175 K C -1.691 174.899 176.600 -0.017 0.000 1.034 175 K CA -1.100 55.167 56.287 -0.033 0.000 0.884 175 K CB 2.325 34.805 32.500 -0.034 0.000 1.541 175 K HN -0.732 7.493 8.250 -0.041 0.000 0.409 176 T N 1.994 116.556 114.554 0.015 0.000 2.837 176 T HA 0.494 nan 4.350 nan 0.000 0.285 176 T C -1.149 173.560 174.700 0.015 0.000 0.984 176 T CA -0.310 61.829 62.100 0.065 0.000 1.049 176 T CB 1.598 70.566 68.868 0.167 0.000 0.947 176 T HN 0.567 8.712 8.240 0.013 0.103 0.472 177 T N 7.683 122.243 114.554 0.010 0.000 2.906 177 T HA 0.648 nan 4.350 nan 0.000 0.302 177 T C -1.561 173.131 174.700 -0.013 0.000 1.002 177 T CA 0.126 62.212 62.100 -0.024 0.000 0.988 177 T CB 0.941 69.787 68.868 -0.037 0.000 0.972 177 T HN 0.683 8.941 8.240 0.031 0.000 0.447 178 L N 7.070 128.281 121.223 -0.021 0.000 2.307 178 L HA 0.794 nan 4.340 nan 0.000 0.282 178 L C -1.497 175.369 176.870 -0.006 0.000 1.051 178 L CA -0.623 54.214 54.840 -0.005 0.000 0.804 178 L CB 1.255 43.319 42.059 0.008 0.000 1.197 178 L HN 0.761 8.968 8.230 -0.039 0.000 0.431 179 V N 3.104 123.022 119.914 0.006 0.000 2.735 179 V HA 0.680 nan 4.120 nan 0.000 0.310 179 V C -1.510 174.597 176.094 0.021 0.000 1.061 179 V CA -1.286 61.017 62.300 0.005 0.000 0.913 179 V CB 2.784 34.605 31.823 -0.003 0.000 1.005 179 V HN 0.640 8.733 8.190 0.011 0.103 0.428 180 V N 5.561 125.489 119.914 0.024 0.000 2.577 180 V HA 0.429 nan 4.120 nan 0.000 0.303 180 V C -1.656 174.448 176.094 0.018 0.000 1.042 180 V CA -0.826 61.491 62.300 0.027 0.000 0.872 180 V CB 2.856 34.704 31.823 0.041 0.000 0.998 180 V HN 0.863 8.961 8.190 0.018 0.103 0.423 181 K N 6.669 127.076 120.400 0.012 0.000 2.259 181 K HA 0.841 nan 4.320 nan 0.000 0.252 181 K C -2.190 174.414 176.600 0.006 0.000 0.936 181 K CA -1.095 55.197 56.287 0.008 0.000 0.810 181 K CB 2.321 34.824 32.500 0.005 0.000 1.143 181 K HN 0.254 8.512 8.250 0.012 0.000 0.427 182 E N 1.972 122.175 120.200 0.005 0.000 2.334 182 E HA 0.109 nan 4.350 nan 0.000 0.280 182 E C -0.329 176.273 176.600 0.003 0.000 0.899 182 E CA -0.704 55.697 56.400 0.003 0.000 0.813 182 E CB 2.332 32.033 29.700 0.002 0.000 1.318 182 E HN 0.080 8.444 8.360 0.006 0.000 0.399 183 G N 7.328 116.129 108.800 0.002 0.000 2.583 183 G HA2 -0.277 nan 3.960 nan 0.000 0.292 183 G HA3 -0.277 nan 3.960 nan 0.000 0.292 183 G C -0.634 174.267 174.900 0.003 0.000 1.203 183 G CA 1.367 46.468 45.100 0.002 0.000 0.987 183 G HN 0.036 8.327 8.290 0.001 0.000 0.554 184 T N -1.485 113.071 114.554 0.003 0.000 3.144 184 T HA 0.084 nan 4.350 nan 0.000 0.249 184 T C -0.225 174.477 174.700 0.004 0.000 1.089 184 T CA -0.378 61.724 62.100 0.003 0.000 0.989 184 T CB -0.425 68.444 68.868 0.002 0.000 0.992 184 T HN 0.058 8.300 8.240 0.003 0.000 0.540 185 V N 3.515 123.432 119.914 0.006 0.000 2.394 185 V HA 0.449 nan 4.120 nan 0.000 0.282 185 V C -1.425 174.674 176.094 0.008 0.000 1.031 185 V CA -0.449 61.856 62.300 0.009 0.000 0.881 185 V CB 0.668 32.499 31.823 0.013 0.000 0.982 185 V HN -0.214 7.901 8.190 0.006 0.079 0.451 186 T N 9.188 123.746 114.554 0.006 0.000 2.792 186 T HA 0.738 nan 4.350 nan 0.000 0.280 186 T C -2.230 172.472 174.700 0.003 0.000 0.990 186 T CA -0.538 61.564 62.100 0.003 0.000 0.960 186 T CB 1.411 70.277 68.868 -0.003 0.000 0.939 186 T HN 0.875 9.118 8.240 0.005 0.000 0.439 187 L N 7.150 128.379 121.223 0.009 0.000 2.307 187 L HA 0.792 nan 4.340 nan 0.000 0.284 187 L C -2.471 174.390 176.870 -0.016 0.000 1.023 187 L CA -1.564 53.282 54.840 0.011 0.000 0.810 187 L CB 3.136 45.227 42.059 0.053 0.000 1.231 187 L HN 1.104 9.233 8.230 0.013 0.109 0.423 188 S N 7.209 122.870 115.700 -0.064 0.000 2.605 188 S HA 0.584 nan 4.470 nan 0.000 0.308 188 S C -2.498 171.988 174.600 -0.190 0.000 1.113 188 S CA -0.758 57.383 58.200 -0.097 0.000 1.049 188 S CB 1.797 64.941 63.200 -0.094 0.000 1.001 188 S HN 0.851 9.112 8.310 -0.080 0.000 0.480 189 K N 5.488 125.785 120.400 -0.172 0.000 2.293 189 K HA 0.436 nan 4.320 nan 0.000 0.267 189 K C -1.680 174.800 176.600 -0.200 0.000 1.010 189 K CA -1.553 54.572 56.287 -0.269 0.000 0.875 189 K CB 1.763 34.150 32.500 -0.189 0.000 1.106 189 K HN 0.849 9.039 8.250 -0.100 0.000 0.450 190 N N 6.897 125.444 118.700 -0.256 0.000 2.430 190 N HA 0.682 nan 4.740 nan 0.000 0.292 190 N C -1.305 174.123 175.510 -0.137 0.000 1.051 190 N CA -0.369 52.580 53.050 -0.168 0.000 0.917 190 N CB 2.515 40.895 38.487 -0.178 0.000 1.164 190 N HN 0.647 8.801 8.380 -0.377 0.000 0.484 191 I N 2.513 123.043 120.570 -0.066 0.000 2.468 191 I HA 0.411 nan 4.170 nan 0.000 0.285 191 I C -1.381 174.729 176.117 -0.012 0.000 1.039 191 I CA -1.182 60.102 61.300 -0.027 0.000 1.074 191 I CB 2.155 40.161 38.000 0.011 0.000 1.228 191 I HN 0.857 9.039 8.210 -0.048 0.000 0.436 192 S N 7.831 123.523 115.700 -0.014 0.000 2.681 192 S HA 0.421 nan 4.470 nan 0.000 0.270 192 S C 1.521 176.117 174.600 -0.007 0.000 1.209 192 S CA -0.830 57.361 58.200 -0.014 0.000 0.988 192 S CB 1.412 64.604 63.200 -0.014 0.000 1.006 192 S HN 0.777 9.079 8.310 -0.014 0.000 0.558 193 K N 1.221 121.610 120.400 -0.018 0.000 2.209 193 K HA -0.201 nan 4.320 nan 0.000 0.204 193 K C 1.071 177.669 176.600 -0.005 0.000 1.048 193 K CA 2.423 58.698 56.287 -0.020 0.000 0.940 193 K CB -0.544 31.936 32.500 -0.034 0.000 0.729 193 K HN 0.425 8.660 8.250 -0.024 0.000 0.451 194 S N -2.984 112.716 115.700 0.001 0.000 2.562 194 S HA -0.006 nan 4.470 nan 0.000 0.221 194 S C 0.636 175.246 174.600 0.017 0.000 0.975 194 S CA 0.469 58.674 58.200 0.009 0.000 0.918 194 S CB 0.435 63.640 63.200 0.010 0.000 0.772 194 S HN -0.399 7.887 8.310 -0.003 0.022 0.531 195 G N 1.695 110.507 108.800 0.019 0.000 2.175 195 G HA2 -0.417 nan 3.960 nan 0.000 0.244 195 G HA3 -0.417 nan 3.960 nan 0.000 0.244 195 G C -1.061 173.858 174.900 0.032 0.000 0.982 195 G CA -0.210 44.908 45.100 0.029 0.000 0.641 195 G HN -0.037 8.062 8.290 0.014 0.199 0.527 196 E N 0.877 121.094 120.200 0.028 0.000 2.415 196 E HA -0.018 nan 4.350 nan 0.000 0.263 196 E C -1.279 175.334 176.600 0.021 0.000 0.995 196 E CA 0.386 56.808 56.400 0.037 0.000 0.915 196 E CB 1.229 30.948 29.700 0.032 0.000 0.951 196 E HN -0.710 7.596 8.360 0.021 0.066 0.449 197 V N 4.899 124.841 119.914 0.045 0.000 2.628 197 V HA 0.643 nan 4.120 nan 0.000 0.306 197 V C -1.009 175.045 176.094 -0.067 0.000 1.045 197 V CA -1.841 60.445 62.300 -0.023 0.000 0.905 197 V CB 1.648 33.483 31.823 0.020 0.000 0.997 197 V HN 0.287 8.534 8.190 0.096 0.000 0.436 198 S N 4.501 119.960 115.700 -0.402 0.000 2.536 198 S HA 0.322 nan 4.470 nan 0.000 0.271 198 S C -2.319 171.509 174.600 -1.287 0.000 1.134 198 S CA -1.271 56.370 58.200 -0.932 0.000 0.897 198 S CB 2.676 65.564 63.200 -0.520 0.000 1.094 198 S HN 0.346 8.424 8.310 -0.385 0.000 0.473 199 V N 0.871 119.519 119.914 -2.109 0.000 2.769 199 V HA 0.680 nan 4.120 nan 0.000 0.312 199 V C -1.513 174.157 176.094 -0.707 0.000 1.061 199 V CA -1.433 60.123 62.300 -1.239 0.000 0.931 199 V CB 3.243 34.268 31.823 -1.330 0.000 1.010 199 V HN 0.285 6.267 8.190 -3.681 0.000 0.433 200 E N 3.356 123.342 120.200 -0.357 0.000 2.413 200 E HA 0.389 nan 4.350 nan 0.000 0.277 200 E C -2.514 174.042 176.600 -0.073 0.000 0.958 200 E CA -1.656 54.649 56.400 -0.158 0.000 0.779 200 E CB 3.859 33.470 29.700 -0.147 0.000 1.278 200 E HN 0.439 8.597 8.360 -0.336 0.000 0.456 201 L N 0.506 121.720 121.223 -0.015 0.000 2.422 201 L HA 0.672 nan 4.340 nan 0.000 0.264 201 L C -2.115 174.758 176.870 0.005 0.000 0.984 201 L CA -0.771 54.073 54.840 0.007 0.000 0.819 201 L CB 3.060 45.143 42.059 0.040 0.000 1.330 201 L HN 0.233 8.462 8.230 -0.001 0.000 0.410 202 N N 3.346 122.048 118.700 0.003 0.000 2.260 202 N HA 0.284 nan 4.740 nan 0.000 0.293 202 N C -2.934 172.579 175.510 0.004 0.000 1.058 202 N CA -0.211 52.840 53.050 0.002 0.000 0.824 202 N CB 3.425 41.909 38.487 -0.006 0.000 1.551 202 N HN 0.469 8.851 8.380 0.002 0.000 0.475 203 D N 4.325 124.728 120.400 0.005 0.000 2.649 203 D HA 0.376 nan 4.640 nan 0.000 0.249 203 D C -0.134 176.168 176.300 0.003 0.000 1.112 203 D CA -1.456 52.547 54.000 0.005 0.000 0.850 203 D CB 3.249 44.053 40.800 0.007 0.000 1.399 203 D HN 0.142 8.515 8.370 0.005 0.000 0.503 204 T N -0.590 113.965 114.554 0.002 0.000 3.129 204 T HA 0.084 nan 4.350 nan 0.000 0.251 204 T C 0.815 175.516 174.700 0.001 0.000 1.117 204 T CA -0.752 61.348 62.100 0.001 0.000 1.034 204 T CB 0.002 68.870 68.868 -0.000 0.000 0.968 204 T HN 0.202 8.340 8.240 0.002 0.103 0.526 205 D N 2.929 123.330 120.400 0.002 0.000 2.533 205 D HA -0.112 nan 4.640 nan 0.000 0.236 205 D C 0.136 176.436 176.300 0.001 0.000 1.137 205 D CA 0.242 54.243 54.000 0.001 0.000 0.867 205 D CB 1.011 41.813 40.800 0.002 0.000 1.170 205 D HN -0.532 8.075 8.370 0.002 -0.235 0.474 206 S N 4.362 120.063 115.700 0.000 0.000 2.371 206 S HA -0.144 nan 4.470 nan 0.000 0.221 206 S C 0.815 175.415 174.600 -0.000 0.000 1.036 206 S CA 1.057 59.257 58.200 0.000 0.000 0.965 206 S CB 0.290 63.490 63.200 -0.000 0.000 0.845 206 S HN -0.078 8.232 8.310 0.000 0.000 0.475 207 S N 3.768 119.468 115.700 -0.000 0.000 2.571 207 S HA -0.123 nan 4.470 nan 0.000 0.297 207 S C 0.959 175.559 174.600 -0.001 0.000 1.234 207 S CA 0.497 58.697 58.200 -0.000 0.000 1.120 207 S CB 0.576 63.776 63.200 -0.000 0.000 0.923 207 S HN -0.537 7.908 8.310 0.000 -0.134 0.504 208 A N 7.581 130.400 122.820 -0.001 0.000 2.225 208 A HA -0.136 nan 4.320 nan 0.000 0.215 208 A C -0.035 177.547 177.584 -0.003 0.000 1.164 208 A CA 2.053 54.089 52.037 -0.002 0.000 0.710 208 A CB -0.478 18.521 19.000 -0.003 0.000 0.780 208 A HN 0.625 8.774 8.150 -0.001 0.000 0.473 209 A N -4.651 118.168 122.820 -0.002 0.000 2.147 209 A HA 0.022 nan 4.320 nan 0.000 0.211 209 A C 0.866 178.449 177.584 -0.002 0.000 1.160 209 A CA 1.908 53.943 52.037 -0.003 0.000 0.781 209 A CB 0.282 19.281 19.000 -0.002 0.000 0.842 209 A HN -0.378 7.705 8.150 -0.002 0.066 0.475 210 T N -7.481 107.072 114.554 -0.001 0.000 3.004 210 T HA 0.161 nan 4.350 nan 0.000 0.266 210 T C -0.355 174.345 174.700 0.001 0.000 0.986 210 T CA -0.243 61.857 62.100 0.000 0.000 0.902 210 T CB 1.146 70.015 68.868 0.001 0.000 1.118 210 T HN -0.251 7.836 8.240 -0.001 0.153 0.522 211 K N 2.890 123.291 120.400 0.001 0.000 2.379 211 K HA -0.043 nan 4.320 nan 0.000 0.284 211 K C -1.037 175.565 176.600 0.003 0.000 1.044 211 K CA 0.451 56.740 56.287 0.002 0.000 0.974 211 K CB 0.818 33.319 32.500 0.001 0.000 0.962 211 K HN -0.484 7.766 8.250 -0.000 0.000 0.474 212 K N 6.714 127.118 120.400 0.007 0.000 2.185 212 K HA 0.285 nan 4.320 nan 0.000 0.271 212 K C -1.088 175.519 176.600 0.012 0.000 1.013 212 K CA 0.018 56.312 56.287 0.011 0.000 0.943 212 K CB 0.884 33.395 32.500 0.017 0.000 0.998 212 K HN 0.109 8.729 8.250 0.007 -0.365 0.468 213 T N 2.330 116.892 114.554 0.013 0.000 2.900 213 T HA 0.391 nan 4.350 nan 0.000 0.303 213 T C -2.197 172.520 174.700 0.029 0.000 1.142 213 T CA -0.948 61.162 62.100 0.016 0.000 1.007 213 T CB 3.334 72.206 68.868 0.006 0.000 1.156 213 T HN -0.038 8.209 8.240 0.012 0.000 0.490 214 A N 2.358 125.204 122.820 0.043 0.000 2.594 214 A HA 0.881 nan 4.320 nan 0.000 0.295 214 A C -2.337 175.302 177.584 0.091 0.000 1.071 214 A CA -0.820 51.261 52.037 0.073 0.000 0.685 214 A CB 3.601 22.661 19.000 0.100 0.000 1.285 214 A HN 0.289 8.463 8.150 0.039 0.000 0.405 215 A N 0.531 123.422 122.820 0.118 0.000 2.371 215 A HA 0.469 nan 4.320 nan 0.000 0.311 215 A C -2.189 175.528 177.584 0.222 0.000 1.068 215 A CA -1.177 50.940 52.037 0.134 0.000 0.744 215 A CB 2.771 21.814 19.000 0.073 0.000 1.239 215 A HN 0.336 8.558 8.150 0.120 0.000 0.435 216 W N 3.176 124.486 121.300 0.018 0.000 2.433 216 W HA 0.343 nan 4.660 nan 0.000 0.315 216 W C -1.701 174.831 176.519 0.021 0.000 1.087 216 W CA -1.257 56.099 57.345 0.017 0.000 1.205 216 W CB 1.876 31.329 29.460 -0.012 0.000 1.288 216 W HN 0.227 8.590 8.180 0.306 0.000 0.504 217 N N 7.999 126.239 118.700 -0.767 0.000 2.626 217 N HA 0.303 nan 4.740 nan 0.000 0.242 217 N C 0.056 174.921 175.510 -1.074 0.000 1.005 217 N CA -1.303 51.357 53.050 -0.650 0.000 0.905 217 N CB 0.691 38.961 38.487 -0.361 0.000 1.128 217 N HN 0.132 7.989 8.380 -0.872 0.000 0.512 218 S N 7.047 122.254 115.700 -0.821 0.000 2.368 218 S HA -0.212 nan 4.470 nan 0.000 0.225 218 S C 2.302 176.747 174.600 -0.259 0.000 1.030 218 S CA 2.900 60.832 58.200 -0.447 0.000 0.999 218 S CB -0.135 63.070 63.200 0.007 0.000 0.844 218 S HN 0.581 8.574 8.310 -0.529 0.000 0.459 219 G N 1.481 110.162 108.800 -0.199 0.000 2.475 219 G HA2 -0.260 nan 3.960 nan 0.000 0.220 219 G HA3 -0.260 nan 3.960 nan 0.000 0.220 219 G C -0.001 174.825 174.900 -0.122 0.000 1.125 219 G CA 2.074 47.103 45.100 -0.118 0.000 0.755 219 G HN 0.174 8.402 8.290 -0.211 -0.065 0.565 220 T N -5.209 109.228 114.554 -0.195 0.000 3.040 220 T HA 0.295 nan 4.350 nan 0.000 0.266 220 T C 0.197 174.797 174.700 -0.168 0.000 1.005 220 T CA -1.670 60.343 62.100 -0.145 0.000 0.906 220 T CB 0.568 69.361 68.868 -0.126 0.000 1.082 220 T HN -0.781 7.423 8.240 -0.289 -0.138 0.531 221 S N 0.492 116.000 115.700 -0.321 0.000 3.641 221 S HA -0.464 nan 4.470 nan 0.000 0.346 221 S C -1.587 172.906 174.600 -0.178 0.000 1.074 221 S CA 0.915 58.950 58.200 -0.274 0.000 1.026 221 S CB -0.978 62.302 63.200 0.134 0.000 0.908 221 S HN -0.149 7.772 8.310 -0.403 0.147 0.479 222 T N -0.716 113.570 114.554 -0.446 0.000 2.876 222 T HA 0.726 nan 4.350 nan 0.000 0.289 222 T C -2.702 172.027 174.700 0.049 0.000 1.014 222 T CA -1.234 60.853 62.100 -0.022 0.000 0.986 222 T CB 2.895 71.759 68.868 -0.007 0.000 1.021 222 T HN -0.594 7.204 8.240 -0.725 0.007 0.458 223 L N 7.761 129.238 121.223 0.424 0.000 2.280 223 L HA 0.680 nan 4.340 nan 0.000 0.287 223 L C -1.851 175.185 176.870 0.277 0.000 1.023 223 L CA -1.155 53.961 54.840 0.459 0.000 0.819 223 L CB 3.107 45.518 42.059 0.588 0.000 1.212 223 L HN 0.857 9.280 8.230 0.502 0.109 0.420 224 T N 10.161 124.834 114.554 0.198 0.000 2.733 224 T HA 0.454 nan 4.350 nan 0.000 0.294 224 T C -0.550 174.211 174.700 0.102 0.000 0.956 224 T CA 0.117 62.312 62.100 0.157 0.000 0.987 224 T CB -0.130 68.806 68.868 0.112 0.000 0.920 224 T HN 0.680 9.030 8.240 0.183 0.000 0.470 225 I N 8.286 128.914 120.570 0.096 0.000 2.472 225 I HA 0.458 nan 4.170 nan 0.000 0.290 225 I C -1.042 175.065 176.117 -0.017 0.000 1.016 225 I CA -0.276 61.057 61.300 0.054 0.000 1.348 225 I CB 1.423 39.466 38.000 0.072 0.000 1.417 225 I HN 0.814 9.106 8.210 0.137 0.000 0.521 226 T N 7.683 122.223 114.554 -0.023 0.000 2.893 226 T HA 0.704 nan 4.350 nan 0.000 0.293 226 T C -1.994 172.690 174.700 -0.027 0.000 1.027 226 T CA -0.517 61.550 62.100 -0.055 0.000 0.988 226 T CB 2.326 71.156 68.868 -0.063 0.000 1.043 226 T HN 0.593 8.733 8.240 0.001 0.101 0.461 227 V N 3.033 122.928 119.914 -0.031 0.000 2.808 227 V HA 0.453 nan 4.120 nan 0.000 0.308 227 V C -0.690 175.392 176.094 -0.021 0.000 1.099 227 V CA -1.016 61.274 62.300 -0.017 0.000 0.920 227 V CB 3.406 35.225 31.823 -0.006 0.000 1.014 227 V HN 0.729 8.891 8.190 -0.048 0.000 0.425 228 N N 7.946 126.637 118.700 -0.015 0.000 2.705 228 N HA -0.470 nan 4.740 nan 0.000 0.255 228 N C -0.430 175.068 175.510 -0.021 0.000 1.008 228 N CA 1.085 54.127 53.050 -0.014 0.000 0.742 228 N CB -0.738 37.743 38.487 -0.010 0.000 0.906 228 N HN 1.185 9.558 8.380 -0.012 0.000 0.541 229 S N -8.639 107.045 115.700 -0.026 0.000 3.127 229 S HA -0.496 nan 4.470 nan 0.000 0.281 229 S C -1.410 173.161 174.600 -0.050 0.000 1.293 229 S CA 1.915 60.095 58.200 -0.033 0.000 1.156 229 S CB -0.069 63.117 63.200 -0.023 0.000 1.389 229 S HN 0.414 8.710 8.310 -0.024 0.000 0.672 230 K N 0.233 120.597 120.400 -0.059 0.000 2.324 230 K HA 0.238 nan 4.320 nan 0.000 0.253 230 K C -1.260 175.249 176.600 -0.150 0.000 0.932 230 K CA -1.370 54.864 56.287 -0.088 0.000 0.799 230 K CB 2.388 34.856 32.500 -0.052 0.000 1.154 230 K HN -0.373 7.664 8.250 -0.049 0.184 0.425 231 K N 3.556 123.783 120.400 -0.288 0.000 2.368 231 K HA 0.015 nan 4.320 nan 0.000 0.282 231 K C 0.151 176.510 176.600 -0.401 0.000 1.035 231 K CA 1.565 57.534 56.287 -0.529 0.000 0.973 231 K CB 0.145 31.956 32.500 -1.147 0.000 0.957 231 K HN 0.268 8.351 8.250 -0.278 0.000 0.474 232 T N 0.193 114.651 114.554 -0.161 0.000 3.056 232 T HA 0.234 nan 4.350 nan 0.000 0.243 232 T C -0.525 174.350 174.700 0.291 0.000 0.995 232 T CA -0.207 61.936 62.100 0.071 0.000 1.091 232 T CB 1.662 70.555 68.868 0.041 0.000 0.990 232 T HN 0.899 8.940 8.240 -0.145 0.112 0.464 233 K N -0.326 120.254 120.400 0.301 0.000 2.556 233 K HA 0.489 nan 4.320 nan 0.000 0.274 233 K C -2.972 173.822 176.600 0.322 0.000 0.966 233 K CA -0.331 56.132 56.287 0.294 0.000 0.865 233 K CB 4.281 36.863 32.500 0.137 0.000 1.444 233 K HN -0.907 7.448 8.250 0.176 0.000 0.433 234 D N 1.092 121.616 120.400 0.207 0.000 2.408 234 D HA 0.697 nan 4.640 nan 0.000 0.243 234 D C -1.247 175.107 176.300 0.090 0.000 1.075 234 D CA -0.637 53.463 54.000 0.167 0.000 0.832 234 D CB 2.284 43.128 40.800 0.073 0.000 1.162 234 D HN 0.140 8.574 8.370 0.108 0.000 0.515 235 L N 4.243 125.547 121.223 0.134 0.000 2.262 235 L HA 0.512 nan 4.340 nan 0.000 0.288 235 L C -1.264 175.638 176.870 0.054 0.000 1.035 235 L CA -0.859 54.006 54.840 0.043 0.000 0.820 235 L CB 1.318 43.455 42.059 0.130 0.000 1.204 235 L HN 0.862 9.104 8.230 0.209 0.114 0.424 236 V N 4.907 124.762 119.914 -0.098 0.000 2.394 236 V HA 0.479 nan 4.120 nan 0.000 0.282 236 V C -0.587 175.415 176.094 -0.153 0.000 1.031 236 V CA -0.962 61.334 62.300 -0.007 0.000 0.881 236 V CB 0.670 32.490 31.823 -0.005 0.000 0.982 236 V HN 0.730 8.832 8.190 -0.147 0.000 0.451 237 F N 8.428 128.479 119.950 0.168 0.000 2.303 237 F HA 0.376 nan 4.527 nan 0.000 0.368 237 F C -0.765 175.111 175.800 0.126 0.000 1.105 237 F CA -1.682 56.421 58.000 0.171 0.000 1.153 237 F CB -0.788 38.363 39.000 0.251 0.000 1.362 237 F HN 0.679 9.349 8.300 0.617 0.000 0.511 238 T N 1.381 116.029 114.554 0.157 0.000 2.860 238 T HA 0.059 nan 4.350 nan 0.000 0.299 238 T C 1.591 176.360 174.700 0.115 0.000 1.045 238 T CA -0.853 61.313 62.100 0.110 0.000 1.071 238 T CB 1.516 70.416 68.868 0.054 0.000 0.985 238 T HN 0.186 8.478 8.240 0.086 0.000 0.537 239 K N 1.546 121.997 120.400 0.085 0.000 2.280 239 K HA -0.175 nan 4.320 nan 0.000 0.202 239 K C 0.797 177.431 176.600 0.056 0.000 1.047 239 K CA 2.621 58.950 56.287 0.071 0.000 0.942 239 K CB -0.451 32.079 32.500 0.051 0.000 0.739 239 K HN 0.642 8.935 8.250 0.072 0.000 0.457 240 E N -2.762 117.467 120.200 0.049 0.000 2.403 240 E HA 0.069 nan 4.350 nan 0.000 0.187 240 E C -1.148 175.472 176.600 0.035 0.000 1.073 240 E CA -0.679 55.742 56.400 0.034 0.000 0.888 240 E CB -1.118 28.596 29.700 0.024 0.000 1.035 240 E HN -0.062 8.287 8.360 0.050 0.042 0.471 241 N N -3.641 115.092 118.700 0.056 0.000 2.740 241 N HA -0.383 nan 4.740 nan 0.000 0.248 241 N C -1.387 174.152 175.510 0.047 0.000 1.062 241 N CA 1.202 54.286 53.050 0.057 0.000 0.704 241 N CB -1.514 36.986 38.487 0.022 0.000 0.968 241 N HN -0.169 8.066 8.380 0.073 0.188 0.547 242 T N -8.194 106.398 114.554 0.063 0.000 2.888 242 T HA 0.699 nan 4.350 nan 0.000 0.288 242 T C -1.760 172.959 174.700 0.031 0.000 1.063 242 T CA -2.476 59.663 62.100 0.065 0.000 1.010 242 T CB 3.801 72.695 68.868 0.043 0.000 1.214 242 T HN -0.538 7.744 8.240 0.070 0.000 0.533 243 I N -0.458 120.107 120.570 -0.007 0.000 2.545 243 I HA 0.672 nan 4.170 nan 0.000 0.292 243 I C -1.520 174.503 176.117 -0.158 0.000 1.040 243 I CA -1.267 59.905 61.300 -0.214 0.000 1.068 243 I CB 3.690 41.506 38.000 -0.307 0.000 1.251 243 I HN 0.341 8.593 8.210 0.069 0.000 0.424 244 T N 3.108 117.551 114.554 -0.184 0.000 2.907 244 T HA 0.762 nan 4.350 nan 0.000 0.292 244 T C -1.517 173.112 174.700 -0.119 0.000 1.043 244 T CA -2.434 59.598 62.100 -0.114 0.000 1.003 244 T CB 2.589 71.414 68.868 -0.071 0.000 1.084 244 T HN 0.435 8.528 8.240 -0.246 0.000 0.483 245 V N 1.046 120.909 119.914 -0.084 0.000 2.735 245 V HA 0.789 nan 4.120 nan 0.000 0.310 245 V C -2.217 173.846 176.094 -0.051 0.000 1.061 245 V CA -1.182 61.081 62.300 -0.061 0.000 0.913 245 V CB 2.729 34.519 31.823 -0.054 0.000 1.005 245 V HN 0.972 9.007 8.190 -0.074 0.110 0.428 246 Q N 3.789 123.562 119.800 -0.046 0.000 2.309 246 Q HA 0.453 nan 4.340 nan 0.000 0.273 246 Q C -1.955 174.006 176.000 -0.065 0.000 1.040 246 Q CA -0.704 55.056 55.803 -0.072 0.000 0.834 246 Q CB 3.797 32.468 28.738 -0.112 0.000 1.345 246 Q HN -0.018 8.236 8.270 -0.027 0.000 0.414 247 Q N 3.494 123.261 119.800 -0.055 0.000 2.221 247 Q HA 0.516 nan 4.340 nan 0.000 0.242 247 Q C -0.589 175.376 176.000 -0.059 0.000 0.940 247 Q CA -1.650 54.157 55.803 0.008 0.000 0.896 247 Q CB 2.179 30.932 28.738 0.026 0.000 1.226 247 Q HN 0.569 8.803 8.270 -0.059 0.000 0.463 248 Y N 0.190 120.489 120.300 -0.000 0.000 2.432 248 Y HA 0.064 nan 4.550 nan 0.000 0.322 248 Y C 0.078 175.978 175.900 -0.001 0.000 1.246 248 Y CA 0.023 58.123 58.100 0.000 0.000 1.268 248 Y CB 1.588 40.050 38.460 0.003 0.000 1.276 248 Y HN 0.152 8.620 8.280 0.314 0.000 0.499 249 D N -1.142 119.351 120.400 0.156 0.000 2.349 249 D HA -0.058 nan 4.640 nan 0.000 0.239 249 D C 1.915 178.265 176.300 0.084 0.000 1.315 249 D CA -0.000 54.051 54.000 0.086 0.000 0.937 249 D CB 0.844 41.682 40.800 0.063 0.000 1.133 249 D HN 0.284 8.760 8.370 0.177 0.000 0.489 250 S N -0.953 114.777 115.700 0.051 0.000 2.400 250 S HA -0.339 nan 4.470 nan 0.000 0.232 250 S C 1.567 176.187 174.600 0.032 0.000 1.025 250 S CA 3.611 61.834 58.200 0.037 0.000 0.993 250 S CB -0.342 62.872 63.200 0.024 0.000 0.808 250 S HN 0.562 8.896 8.310 0.040 0.000 0.478 251 N N -2.105 116.616 118.700 0.035 0.000 2.398 251 N HA -0.002 nan 4.740 nan 0.000 0.188 251 N C 0.346 175.868 175.510 0.021 0.000 1.122 251 N CA -0.288 52.776 53.050 0.024 0.000 0.866 251 N CB 0.244 38.744 38.487 0.022 0.000 0.970 251 N HN -0.248 8.356 8.380 0.041 -0.200 0.462 252 G N -0.897 107.931 108.800 0.046 0.000 2.176 252 G HA2 -0.276 nan 3.960 nan 0.000 0.252 252 G HA3 -0.276 nan 3.960 nan 0.000 0.252 252 G C 0.084 174.999 174.900 0.024 0.000 1.024 252 G CA 1.068 46.181 45.100 0.022 0.000 0.755 252 G HN 0.194 8.383 8.290 0.069 0.143 0.507 253 T N -5.017 109.605 114.554 0.114 0.000 3.042 253 T HA 0.078 nan 4.350 nan 0.000 0.245 253 T C -0.013 174.829 174.700 0.235 0.000 1.029 253 T CA 0.458 62.630 62.100 0.120 0.000 1.120 253 T CB 1.412 70.317 68.868 0.063 0.000 0.917 253 T HN -0.625 8.048 8.240 0.115 -0.364 0.467 254 K N 0.090 120.637 120.400 0.245 0.000 2.480 254 K HA 0.444 nan 4.320 nan 0.000 0.258 254 K C -1.726 174.868 176.600 -0.009 0.000 0.990 254 K CA -2.019 54.353 56.287 0.142 0.000 0.857 254 K CB 3.982 36.511 32.500 0.048 0.000 1.384 254 K HN -0.096 8.678 8.250 0.207 -0.399 0.446 255 L N 0.808 121.875 121.223 -0.261 0.000 2.452 255 L HA 0.134 nan 4.340 nan 0.000 0.267 255 L C -0.275 176.491 176.870 -0.174 0.000 1.188 255 L CA 0.703 55.302 54.840 -0.403 0.000 0.821 255 L CB 0.461 42.275 42.059 -0.408 0.000 1.102 255 L HN 0.255 8.364 8.230 -0.201 0.000 0.470 256 E N 0.539 120.651 120.200 -0.145 0.000 2.277 256 E HA 0.265 nan 4.350 nan 0.000 0.266 256 E C -0.266 176.291 176.600 -0.072 0.000 0.901 256 E CA -1.144 55.211 56.400 -0.075 0.000 0.782 256 E CB 3.478 33.155 29.700 -0.038 0.000 1.228 256 E HN 0.165 8.414 8.360 -0.185 0.000 0.424 257 G N 1.958 110.728 108.800 -0.050 0.000 2.582 257 G HA2 -0.375 nan 3.960 nan 0.000 0.288 257 G HA3 -0.375 nan 3.960 nan 0.000 0.288 257 G C -1.170 173.699 174.900 -0.052 0.000 1.247 257 G CA 0.543 45.617 45.100 -0.043 0.000 0.972 257 G HN 0.100 8.364 8.290 -0.042 0.000 0.557 258 S N 2.119 117.791 115.700 -0.047 0.000 2.634 258 S HA 0.218 nan 4.470 nan 0.000 0.296 258 S C -1.448 173.121 174.600 -0.051 0.000 1.104 258 S CA -0.801 57.370 58.200 -0.048 0.000 0.920 258 S CB 2.440 65.618 63.200 -0.036 0.000 1.111 258 S HN 0.152 8.437 8.310 -0.041 0.000 0.493 259 A N 0.838 123.627 122.820 -0.053 0.000 2.425 259 A HA 0.073 nan 4.320 nan 0.000 0.249 259 A C -0.736 176.822 177.584 -0.043 0.000 1.084 259 A CA 0.220 52.225 52.037 -0.053 0.000 0.781 259 A CB 0.686 19.654 19.000 -0.053 0.000 1.019 259 A HN 0.081 8.200 8.150 -0.051 0.000 0.490 260 V N 2.420 122.308 119.914 -0.044 0.000 2.495 260 V HA 0.184 nan 4.120 nan 0.000 0.298 260 V C -0.957 175.111 176.094 -0.044 0.000 1.031 260 V CA -0.937 61.340 62.300 -0.038 0.000 0.871 260 V CB 2.265 34.066 31.823 -0.037 0.000 0.988 260 V HN 0.745 8.796 8.190 -0.050 0.109 0.432 261 E N 6.240 126.420 120.200 -0.033 0.000 2.316 261 E HA 0.189 nan 4.350 nan 0.000 0.275 261 E C -0.533 176.048 176.600 -0.033 0.000 1.029 261 E CA -0.287 56.096 56.400 -0.029 0.000 0.871 261 E CB 0.775 30.471 29.700 -0.006 0.000 1.022 261 E HN 0.237 8.582 8.360 -0.025 0.000 0.418 262 I N 6.088 126.627 120.570 -0.051 0.000 2.588 262 I HA -0.092 nan 4.170 nan 0.000 0.283 262 I C 0.202 176.308 176.117 -0.019 0.000 1.119 262 I CA 0.105 61.344 61.300 -0.101 0.000 1.419 262 I CB -0.276 37.592 38.000 -0.220 0.000 1.394 262 I HN 0.522 8.699 8.210 -0.055 0.000 0.562 263 T N 7.803 122.327 114.554 -0.050 0.000 2.966 263 T HA 0.152 nan 4.350 nan 0.000 0.254 263 T C -0.786 173.949 174.700 0.058 0.000 0.961 263 T CA 0.266 62.400 62.100 0.057 0.000 0.915 263 T CB 1.608 70.493 68.868 0.029 0.000 1.186 263 T HN 0.665 9.210 8.240 -0.107 -0.369 0.505 264 K N -0.565 119.759 120.400 -0.126 0.000 2.435 264 K HA 0.340 nan 4.320 nan 0.000 0.251 264 K C -0.635 175.767 176.600 -0.330 0.000 0.954 264 K CA -2.284 53.932 56.287 -0.119 0.000 0.820 264 K CB 2.354 34.819 32.500 -0.060 0.000 1.292 264 K HN -0.700 7.603 8.250 -0.196 -0.171 0.436 265 L N 2.182 123.284 121.223 -0.201 0.000 2.046 265 L HA -0.338 nan 4.340 nan 0.000 0.208 265 L C 0.777 177.559 176.870 -0.147 0.000 1.077 265 L CA 3.316 58.037 54.840 -0.198 0.000 0.747 265 L CB 0.040 42.093 42.059 -0.010 0.000 0.896 265 L HN 0.743 8.950 8.230 -0.038 0.000 0.432 266 D N -2.639 117.705 120.400 -0.093 0.000 2.190 266 D HA -0.379 nan 4.640 nan 0.000 0.200 266 D C 2.273 178.523 176.300 -0.083 0.000 0.992 266 D CA 3.719 57.679 54.000 -0.067 0.000 0.854 266 D CB -0.704 40.070 40.800 -0.044 0.000 0.936 266 D HN 0.300 8.626 8.370 -0.073 0.000 0.462 267 E N -0.914 119.214 120.200 -0.120 0.000 2.150 267 E HA -0.235 nan 4.350 nan 0.000 0.193 267 E C 2.557 179.084 176.600 -0.121 0.000 0.985 267 E CA 2.330 58.660 56.400 -0.116 0.000 0.814 267 E CB -0.088 29.532 29.700 -0.134 0.000 0.752 267 E HN -0.621 7.523 8.360 -0.147 0.127 0.466 268 I N -0.026 120.445 120.570 -0.165 0.000 2.252 268 I HA -0.491 nan 4.170 nan 0.000 0.245 268 I C 1.714 177.795 176.117 -0.060 0.000 1.102 268 I CA 3.357 64.582 61.300 -0.125 0.000 1.385 268 I CB -0.234 37.679 38.000 -0.144 0.000 1.064 268 I HN -0.458 7.504 8.210 -0.220 0.116 0.414 269 K N -0.998 119.368 120.400 -0.056 0.000 2.057 269 K HA -0.415 nan 4.320 nan 0.000 0.207 269 K C 2.589 179.176 176.600 -0.023 0.000 1.049 269 K CA 3.485 59.755 56.287 -0.028 0.000 0.931 269 K CB -0.378 32.106 32.500 -0.026 0.000 0.714 269 K HN -0.416 7.787 8.250 -0.077 0.000 0.440 270 N N -1.454 117.227 118.700 -0.033 0.000 2.223 270 N HA -0.204 nan 4.740 nan 0.000 0.185 270 N C 1.913 177.414 175.510 -0.016 0.000 1.016 270 N CA 2.725 55.760 53.050 -0.024 0.000 0.863 270 N CB -0.269 38.200 38.487 -0.030 0.000 0.983 270 N HN -0.035 8.136 8.380 -0.046 0.181 0.429 271 A N -1.318 121.490 122.820 -0.020 0.000 2.066 271 A HA -0.032 nan 4.320 nan 0.000 0.218 271 A C 1.147 178.739 177.584 0.012 0.000 1.157 271 A CA 2.278 54.312 52.037 -0.005 0.000 0.670 271 A CB -0.005 18.987 19.000 -0.015 0.000 0.804 271 A HN -0.273 7.727 8.150 -0.034 0.129 0.453 272 L N -4.551 116.677 121.223 0.009 0.000 2.529 272 L HA -0.098 nan 4.340 nan 0.000 0.223 272 L C 0.369 177.247 176.870 0.012 0.000 1.113 272 L CA -0.064 54.787 54.840 0.017 0.000 0.861 272 L CB 0.057 42.126 42.059 0.018 0.000 1.012 272 L HN -0.625 7.432 8.230 -0.002 0.172 0.461 273 K N 0.000 120.404 120.400 0.006 0.000 2.780 273 K HA 0.000 nan 4.320 nan 0.000 0.191 273 K CA 0.000 56.290 56.287 0.005 0.000 0.838 273 K CB 0.000 32.500 32.500 0.000 0.000 1.064 273 K HN 0.000 8.093 8.250 0.003 0.159 0.543