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 3fdj_1_A DATA FIRST_RESID 0 DATA SEQUENCE AXRLVADSAC DIKELRGXVF KAVPLTISTD NEEFCDDGQL DIHRXLDILE DATA SEQUENCE KHKGRSYTAC PGIDAWLEAF GDDDEIFVVT ITAGXSGTYN SAXAARAVYL DATA SEQUENCE EEHPQAKVRV IDSKSTGPQX RIILEQLQQX IEEGKKFEEI DGAIDAYXQK DATA SEQUENCE TRLFCSLKSL HNLAQNGRVS KVVASAAEVL GISVIGTASS HGTLEAIGKC DATA SEQUENCE RGDKKLLVKL QALLDDAGYE GGKLRICHVE NEALADKIAD XIKQAYGTTD DATA SEQUENCE VCVYKAGGLC SYYAERGGII LSCETK 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.624 177.584 0.066 0.000 1.274 0 A CA 0.000 52.069 52.037 0.053 0.000 0.836 0 A CB 0.000 19.026 19.000 0.043 0.000 0.831 3 L N 4.387 125.738 121.223 0.214 0.000 2.295 3 L HA 0.709 5.051 4.340 0.003 0.000 0.285 3 L C -0.498 176.489 176.870 0.196 0.000 1.035 3 L CA -1.127 53.888 54.840 0.292 0.000 0.806 3 L CB 1.887 44.179 42.059 0.390 0.000 1.214 3 L HN 0.301 nan 8.230 nan 0.000 0.426 4 V N 1.823 121.850 119.914 0.188 0.000 2.789 4 V HA 0.890 5.012 4.120 0.003 0.000 0.311 4 V C -0.316 175.921 176.094 0.239 0.000 1.073 4 V CA -0.516 61.835 62.300 0.085 0.000 0.921 4 V CB 1.883 33.860 31.823 0.257 0.000 1.009 4 V HN 0.906 nan 8.190 nan 0.000 0.426 5 A N 2.499 125.420 122.820 0.168 0.000 2.572 5 A HA 0.798 5.120 4.320 0.003 0.000 0.295 5 A C -0.983 176.738 177.584 0.228 0.000 1.072 5 A CA -0.688 51.543 52.037 0.324 0.000 0.691 5 A CB 1.529 20.790 19.000 0.435 0.000 1.291 5 A HN 1.027 nan 8.150 nan 0.000 0.404 6 D N 0.403 120.977 120.400 0.290 0.000 2.361 6 D HA 0.276 4.918 4.640 0.003 0.000 0.239 6 D C 1.236 177.605 176.300 0.114 0.000 1.200 6 D CA 0.319 54.388 54.000 0.116 0.000 0.915 6 D CB 0.693 41.605 40.800 0.187 0.000 1.170 6 D HN 0.544 nan 8.370 nan 0.000 0.444 7 S N 0.113 115.841 115.700 0.046 0.000 2.547 7 S HA -0.083 4.389 4.470 0.003 0.000 0.235 7 S C 1.884 176.550 174.600 0.111 0.000 0.980 7 S CA 0.182 58.426 58.200 0.074 0.000 0.941 7 S CB -0.718 62.498 63.200 0.026 0.000 0.763 7 S HN 0.644 nan 8.310 nan 0.000 0.532 8 A N 1.080 123.976 122.820 0.126 0.000 2.178 8 A HA -0.049 4.273 4.320 0.003 0.000 0.218 8 A C 2.305 179.975 177.584 0.143 0.000 1.157 8 A CA 1.117 53.237 52.037 0.137 0.000 0.689 8 A CB -1.626 17.459 19.000 0.141 0.000 0.787 8 A HN 1.068 nan 8.150 nan 0.000 0.465 9 C N -2.186 117.211 119.300 0.162 0.000 2.472 9 C HA 0.119 4.581 4.460 0.003 0.000 0.278 9 C C 0.825 175.913 174.990 0.163 0.000 1.447 9 C CA 0.297 59.414 59.018 0.163 0.000 1.773 9 C CB -0.756 27.101 27.740 0.194 0.000 1.793 9 C HN 0.659 nan 8.230 nan 0.000 0.544 10 D N 0.765 121.262 120.400 0.162 0.000 2.946 10 D HA -0.203 4.439 4.640 0.003 0.000 0.202 10 D C 0.178 176.560 176.300 0.137 0.000 1.068 10 D CA 1.782 55.884 54.000 0.170 0.000 1.011 10 D CB -1.653 39.306 40.800 0.266 0.000 1.105 10 D HN 0.840 nan 8.370 nan 0.000 0.425 11 I N -3.394 117.238 120.570 0.102 0.000 2.797 11 I HA 0.609 4.781 4.170 0.003 0.000 0.307 11 I C 0.702 176.925 176.117 0.177 0.000 1.033 11 I CA -0.908 60.413 61.300 0.034 0.000 1.071 11 I CB 2.100 40.003 38.000 -0.162 0.000 1.255 11 I HN -0.378 nan 8.210 nan 0.000 0.445 12 K N 1.021 121.515 120.400 0.157 0.000 2.412 12 K HA 0.246 4.568 4.320 0.003 0.000 0.202 12 K C -0.514 176.289 176.600 0.339 0.000 1.102 12 K CA 0.141 56.586 56.287 0.264 0.000 1.027 12 K CB 0.586 33.164 32.500 0.132 0.000 0.931 12 K HN 0.831 nan 8.250 nan 0.000 0.557 13 E N -0.378 119.912 120.200 0.150 0.000 2.408 13 E HA 0.455 4.807 4.350 0.003 0.000 0.275 13 E C -1.389 175.106 176.600 -0.175 0.000 0.935 13 E CA -1.052 55.413 56.400 0.108 0.000 0.775 13 E CB 1.432 31.170 29.700 0.063 0.000 1.277 13 E HN -0.214 nan 8.360 nan 0.000 0.455 14 L N 2.041 123.181 121.223 -0.137 0.000 2.471 14 L HA 0.379 4.721 4.340 0.003 0.000 0.263 14 L C -0.762 176.067 176.870 -0.067 0.000 0.985 14 L CA -0.547 54.171 54.840 -0.203 0.000 0.868 14 L CB 1.237 43.117 42.059 -0.300 0.000 1.203 14 L HN 0.621 nan 8.230 nan 0.000 0.429 15 R N 2.917 123.380 120.500 -0.062 0.000 2.484 15 R HA 0.538 4.880 4.340 0.003 0.000 0.293 15 R C 0.478 176.768 176.300 -0.017 0.000 1.023 15 R CA 1.312 57.397 56.100 -0.025 0.000 1.037 15 R CB -0.035 30.249 30.300 -0.028 0.000 0.951 15 R HN 0.893 nan 8.270 nan 0.000 0.418 19 F N 4.737 124.712 119.950 0.043 0.000 2.596 19 F HA 0.881 5.409 4.527 0.002 0.000 0.311 19 F C -0.886 174.942 175.800 0.047 0.000 1.116 19 F CA -0.665 57.365 58.000 0.050 0.000 0.957 19 F CB 2.077 41.099 39.000 0.035 0.000 1.250 19 F HN 0.445 nan 8.300 nan 0.000 0.444 20 K N 4.259 124.058 120.400 -1.001 0.000 2.507 20 K HA 0.818 5.140 4.320 0.003 0.000 0.251 20 K C -1.524 174.484 176.600 -0.988 0.000 0.943 20 K CA -0.448 55.382 56.287 -0.761 0.000 0.794 20 K CB 1.921 34.233 32.500 -0.314 0.000 1.188 20 K HN 0.776 nan 8.250 nan 0.000 0.428 21 A N 2.981 125.430 122.820 -0.617 0.000 2.310 21 A HA 0.590 4.912 4.320 0.003 0.000 0.299 21 A C -0.840 176.608 177.584 -0.227 0.000 1.147 21 A CA -0.601 51.272 52.037 -0.274 0.000 0.818 21 A CB 0.792 19.809 19.000 0.028 0.000 1.096 21 A HN 0.441 nan 8.150 nan 0.000 0.495 22 V N 4.717 124.478 119.914 -0.255 0.000 2.334 22 V HA 0.345 4.466 4.120 0.003 0.000 0.281 22 V C -2.374 173.522 176.094 -0.330 0.000 1.016 22 V CA -1.655 60.400 62.300 -0.408 0.000 0.832 22 V CB 1.294 32.618 31.823 -0.831 0.000 0.999 22 V HN 0.788 nan 8.190 nan 0.000 0.439 23 P HA 0.277 nan 4.420 nan 0.000 0.271 23 P C -0.472 176.736 177.300 -0.154 0.000 1.220 23 P CA -0.216 62.795 63.100 -0.148 0.000 0.768 23 P CB 0.841 32.475 31.700 -0.110 0.000 0.848 24 L N 2.652 123.828 121.223 -0.078 0.000 2.468 24 L HA 0.491 4.833 4.340 0.003 0.000 0.254 24 L C 1.144 177.996 176.870 -0.030 0.000 1.171 24 L CA 0.475 55.291 54.840 -0.040 0.000 0.809 24 L CB 0.341 42.414 42.059 0.023 0.000 1.155 24 L HN 0.430 nan 8.230 nan 0.000 0.473 25 T N -1.145 113.395 114.554 -0.023 0.000 2.887 25 T HA 0.795 5.147 4.350 0.003 0.000 0.288 25 T C -0.568 174.105 174.700 -0.045 0.000 1.021 25 T CA -0.608 61.481 62.100 -0.019 0.000 1.000 25 T CB 1.380 70.235 68.868 -0.022 0.000 1.034 25 T HN 0.172 nan 8.240 nan 0.000 0.467 26 I N 1.771 122.314 120.570 -0.044 0.000 2.474 26 I HA 0.599 4.770 4.170 0.003 0.000 0.294 26 I C -0.022 176.115 176.117 0.034 0.000 1.005 26 I CA -0.303 60.894 61.300 -0.172 0.000 1.113 26 I CB 2.271 40.070 38.000 -0.335 0.000 1.289 26 I HN 0.743 nan 8.210 nan 0.000 0.436 27 S N 2.417 118.123 115.700 0.009 0.000 2.549 27 S HA 0.774 5.245 4.470 0.003 0.000 0.280 27 S C -0.203 174.483 174.600 0.143 0.000 1.109 27 S CA -0.860 57.409 58.200 0.114 0.000 0.905 27 S CB 2.014 65.270 63.200 0.093 0.000 1.081 27 S HN 0.745 nan 8.310 nan 0.000 0.477 28 T N -1.441 113.181 114.554 0.113 0.000 2.870 28 T HA 0.485 4.837 4.350 0.003 0.000 0.277 28 T C 0.257 175.040 174.700 0.139 0.000 1.000 28 T CA -0.506 61.636 62.100 0.069 0.000 0.982 28 T CB 0.493 69.210 68.868 -0.252 0.000 1.249 28 T HN 0.292 nan 8.240 nan 0.000 0.589 29 D N -0.258 120.251 120.400 0.182 0.000 2.264 29 D HA 0.028 4.670 4.640 0.003 0.000 0.208 29 D C 1.637 177.979 176.300 0.069 0.000 0.966 29 D CA 0.748 54.832 54.000 0.141 0.000 0.864 29 D CB 0.013 40.913 40.800 0.167 0.000 0.933 29 D HN 0.411 nan 8.370 nan 0.000 0.499 30 N N -0.176 118.552 118.700 0.048 0.000 2.388 30 N HA 0.034 4.776 4.740 0.003 0.000 0.176 30 N C -0.094 175.377 175.510 -0.066 0.000 1.062 30 N CA 0.283 53.336 53.050 0.004 0.000 0.895 30 N CB 1.100 39.603 38.487 0.026 0.000 1.018 30 N HN 0.264 nan 8.380 nan 0.000 0.456 31 E N 0.187 120.321 120.200 -0.110 0.000 2.363 31 E HA 0.187 4.539 4.350 0.003 0.000 0.281 31 E C -1.688 174.721 176.600 -0.319 0.000 0.953 31 E CA -0.415 55.818 56.400 -0.278 0.000 0.778 31 E CB 1.846 31.281 29.700 -0.443 0.000 1.220 31 E HN -0.119 nan 8.360 nan 0.000 0.431 32 E N 2.973 122.948 120.200 -0.375 0.000 2.166 32 E HA 0.311 4.663 4.350 0.003 0.000 0.275 32 E C -1.245 175.107 176.600 -0.413 0.000 0.941 32 E CA -0.632 55.614 56.400 -0.257 0.000 0.784 32 E CB 1.090 30.704 29.700 -0.143 0.000 1.115 32 E HN 0.281 nan 8.360 nan 0.000 0.399 33 F N 2.010 121.914 119.950 -0.076 0.000 2.402 33 F HA 0.227 4.755 4.527 0.002 0.000 0.355 33 F C 0.248 176.007 175.800 -0.069 0.000 1.123 33 F CA -0.857 57.102 58.000 -0.068 0.000 1.021 33 F CB 0.975 39.931 39.000 -0.074 0.000 1.160 33 F HN 0.333 nan 8.300 nan 0.000 0.451 34 C N 3.789 123.133 119.300 0.073 0.000 2.347 34 C HA 0.299 4.761 4.460 0.003 0.000 0.353 34 C C 0.544 175.556 174.990 0.037 0.000 1.273 34 C CA -0.653 58.379 59.018 0.023 0.000 1.861 34 C CB -0.364 27.364 27.740 -0.020 0.000 2.420 34 C HN 0.807 nan 8.230 nan 0.000 0.542 35 D N 4.326 124.738 120.400 0.019 0.000 2.688 35 D HA 0.199 4.840 4.640 0.003 0.000 0.228 35 D C 0.224 176.529 176.300 0.010 0.000 1.116 35 D CA 0.282 54.296 54.000 0.024 0.000 1.023 35 D CB -0.049 40.765 40.800 0.022 0.000 1.100 35 D HN 0.832 nan 8.370 nan 0.000 0.487 36 D N -1.537 118.871 120.400 0.013 0.000 2.784 36 D HA 0.321 4.963 4.640 0.003 0.000 0.256 36 D C 1.559 177.870 176.300 0.019 0.000 1.129 36 D CA -0.687 53.314 54.000 0.002 0.000 1.102 36 D CB -0.191 40.598 40.800 -0.019 0.000 1.330 36 D HN 0.005 nan 8.370 nan 0.000 0.626 37 G N -1.140 107.669 108.800 0.014 0.000 2.498 37 G HA2 -0.191 3.771 3.960 0.003 0.000 0.219 37 G HA3 -0.191 3.771 3.960 0.003 0.000 0.219 37 G C 0.953 175.867 174.900 0.024 0.000 1.119 37 G CA 0.557 45.670 45.100 0.022 0.000 0.766 37 G HN 0.286 nan 8.290 nan 0.000 0.552 38 Q N -0.787 119.025 119.800 0.021 0.000 2.408 38 Q HA 0.189 4.531 4.340 0.003 0.000 0.205 38 Q C 0.662 176.687 176.000 0.042 0.000 0.919 38 Q CA -0.305 55.513 55.803 0.024 0.000 0.932 38 Q CB 0.096 28.841 28.738 0.012 0.000 1.058 38 Q HN 0.427 nan 8.270 nan 0.000 0.517 39 L N 2.949 124.203 121.223 0.052 0.000 2.410 39 L HA 0.072 4.414 4.340 0.003 0.000 0.273 39 L C -0.216 176.702 176.870 0.081 0.000 1.144 39 L CA 0.202 55.091 54.840 0.082 0.000 0.863 39 L CB 0.528 42.637 42.059 0.083 0.000 1.140 39 L HN -0.128 nan 8.230 nan 0.000 0.463 40 D N 5.060 125.522 120.400 0.104 0.000 2.468 40 D HA 0.113 4.755 4.640 0.003 0.000 0.218 40 D C 1.186 177.542 176.300 0.093 0.000 1.155 40 D CA 0.042 54.102 54.000 0.100 0.000 0.924 40 D CB 0.345 41.209 40.800 0.107 0.000 1.029 40 D HN 0.607 nan 8.370 nan 0.000 0.515 41 I N 2.200 122.814 120.570 0.072 0.000 2.315 41 I HA -0.230 3.942 4.170 0.003 0.000 0.248 41 I C 1.960 178.095 176.117 0.030 0.000 1.117 41 I CA 0.632 61.949 61.300 0.029 0.000 1.404 41 I CB -0.182 37.836 38.000 0.030 0.000 1.071 41 I HN 0.492 nan 8.210 nan 0.000 0.419 42 H N 1.217 120.284 119.070 -0.005 0.000 2.352 42 H HA -0.111 4.447 4.556 0.003 0.000 0.299 42 H C 1.691 177.015 175.328 -0.006 0.000 1.097 42 H CA 1.299 57.345 56.048 -0.003 0.000 1.311 42 H CB 0.034 29.803 29.762 0.011 0.000 1.377 42 H HN 0.123 nan 8.280 nan 0.000 0.504 46 D N 1.277 121.553 120.400 -0.207 0.000 2.117 46 D HA -0.059 4.583 4.640 0.003 0.000 0.197 46 D C 2.088 178.345 176.300 -0.072 0.000 0.987 46 D CA 1.505 55.412 54.000 -0.155 0.000 0.829 46 D CB 0.163 40.861 40.800 -0.171 0.000 0.961 46 D HN 0.331 nan 8.370 nan 0.000 0.460 47 I N 0.295 120.832 120.570 -0.055 0.000 2.179 47 I HA -0.232 3.940 4.170 0.003 0.000 0.242 47 I C 2.301 178.430 176.117 0.021 0.000 1.088 47 I CA 0.718 62.024 61.300 0.010 0.000 1.357 47 I CB -0.103 37.939 38.000 0.070 0.000 1.051 47 I HN -0.011 nan 8.210 nan 0.000 0.409 48 L N 0.557 121.753 121.223 -0.044 0.000 2.093 48 L HA -0.208 4.134 4.340 0.003 0.000 0.208 48 L C 2.593 179.481 176.870 0.030 0.000 1.085 48 L CA 1.607 56.452 54.840 0.008 0.000 0.755 48 L CB -0.714 41.322 42.059 -0.039 0.000 0.904 48 L HN 0.367 nan 8.230 nan 0.000 0.435 49 E N 1.850 122.035 120.200 -0.025 0.000 2.265 49 E HA -0.248 4.104 4.350 0.003 0.000 0.196 49 E C 1.607 178.193 176.600 -0.023 0.000 0.996 49 E CA 1.411 57.787 56.400 -0.041 0.000 0.832 49 E CB -0.088 29.574 29.700 -0.062 0.000 0.756 49 E HN 0.605 nan 8.360 nan 0.000 0.491 50 K N -0.216 120.192 120.400 0.012 0.000 2.387 50 K HA 0.133 4.455 4.320 0.003 0.000 0.203 50 K C 0.222 176.860 176.600 0.063 0.000 1.030 50 K CA -0.439 55.859 56.287 0.019 0.000 1.099 50 K CB 0.161 32.669 32.500 0.013 0.000 0.863 50 K HN 0.115 nan 8.250 nan 0.000 0.529 51 H N 1.791 120.858 119.070 -0.005 0.000 2.620 51 H HA 0.189 4.747 4.556 0.003 0.000 0.313 51 H C -0.173 175.163 175.328 0.013 0.000 1.075 51 H CA 0.084 56.142 56.048 0.017 0.000 1.397 51 H CB 1.470 31.255 29.762 0.038 0.000 1.446 51 H HN 0.074 nan 8.280 nan 0.000 0.493 52 K N 2.820 122.948 120.400 -0.453 0.000 2.314 52 K HA 0.109 4.431 4.320 0.003 0.000 0.198 52 K C 1.090 177.490 176.600 -0.334 0.000 1.045 52 K CA 0.493 56.601 56.287 -0.298 0.000 0.988 52 K CB 0.425 32.817 32.500 -0.181 0.000 0.783 52 K HN 0.705 nan 8.250 nan 0.000 0.484 53 G N 0.254 108.644 108.800 -0.683 0.000 2.525 53 G HA2 0.209 4.171 3.960 0.003 0.000 0.287 53 G HA3 0.209 4.171 3.960 0.003 0.000 0.287 53 G C -0.574 174.324 174.900 -0.002 0.000 1.350 53 G CA -0.585 44.358 45.100 -0.261 0.000 1.039 53 G HN 0.068 nan 8.290 nan 0.000 0.513 54 R N -0.628 119.906 120.500 0.058 0.000 2.641 54 R HA 0.380 4.722 4.340 0.003 0.000 0.269 54 R C 0.008 176.217 176.300 -0.152 0.000 1.074 54 R CA 0.193 56.237 56.100 -0.094 0.000 1.133 54 R CB 1.063 31.241 30.300 -0.204 0.000 1.029 54 R HN 0.636 nan 8.270 nan 0.000 0.488 55 S N 0.902 116.378 115.700 -0.373 0.000 2.599 55 S HA 0.699 5.171 4.470 0.003 0.000 0.287 55 S C -1.336 172.906 174.600 -0.597 0.000 1.105 55 S CA -0.906 57.093 58.200 -0.336 0.000 0.899 55 S CB 1.439 64.648 63.200 0.016 0.000 1.100 55 S HN 0.501 nan 8.310 nan 0.000 0.482 56 Y N -0.240 120.025 120.300 -0.060 0.000 2.588 56 Y HA 0.727 5.279 4.550 0.003 0.000 0.343 56 Y C 0.311 176.079 175.900 -0.220 0.000 1.065 56 Y CA -0.785 57.278 58.100 -0.063 0.000 1.038 56 Y CB 2.193 40.647 38.460 -0.010 0.000 1.297 56 Y HN 0.970 nan 8.280 nan 0.000 0.467 57 T N -0.946 113.652 114.554 0.074 0.000 2.916 57 T HA 0.967 5.319 4.350 0.003 0.000 0.292 57 T C -0.901 173.855 174.700 0.092 0.000 1.055 57 T CA -0.857 61.251 62.100 0.012 0.000 1.009 57 T CB 1.946 70.858 68.868 0.074 0.000 1.118 57 T HN 1.000 nan 8.240 nan 0.000 0.497 58 A N 0.750 123.603 122.820 0.055 0.000 2.449 58 A HA 0.723 5.044 4.320 0.003 0.000 0.302 58 A C 0.528 178.143 177.584 0.053 0.000 1.048 58 A CA -0.862 51.207 52.037 0.053 0.000 0.708 58 A CB 0.564 19.575 19.000 0.018 0.000 1.274 58 A HN 1.638 nan 8.150 nan 0.000 0.410 59 C N 0.661 120.005 119.300 0.073 0.000 2.563 59 C HA 0.753 5.215 4.460 0.003 0.000 0.358 59 C C -2.325 172.681 174.990 0.027 0.000 1.336 59 C CA -1.393 57.678 59.018 0.088 0.000 2.454 59 C CB -0.276 27.557 27.740 0.156 0.000 2.448 59 C HN 0.629 nan 8.230 nan 0.000 0.670 60 P HA 0.380 nan 4.420 nan 0.000 0.274 60 P C 0.308 177.563 177.300 -0.075 0.000 1.231 60 P CA 0.591 63.564 63.100 -0.212 0.000 0.790 60 P CB 0.206 31.481 31.700 -0.707 0.000 0.951 61 G N 1.119 109.860 108.800 -0.099 0.000 2.569 61 G HA2 0.100 4.062 3.960 0.003 0.000 0.249 61 G HA3 0.100 4.062 3.960 0.003 0.000 0.249 61 G C 1.092 176.030 174.900 0.064 0.000 1.216 61 G CA -0.546 44.550 45.100 -0.007 0.000 0.845 61 G HN 0.464 nan 8.290 nan 0.000 0.568 62 I N 0.628 121.276 120.570 0.130 0.000 2.264 62 I HA -0.207 3.965 4.170 0.003 0.000 0.248 62 I C 2.445 178.607 176.117 0.075 0.000 1.111 62 I CA 1.643 63.044 61.300 0.169 0.000 1.382 62 I CB -0.096 37.965 38.000 0.102 0.000 1.060 62 I HN 0.649 nan 8.210 nan 0.000 0.418 63 D N 1.515 121.923 120.400 0.013 0.000 2.144 63 D HA -0.176 4.466 4.640 0.003 0.000 0.199 63 D C 2.059 178.309 176.300 -0.084 0.000 0.984 63 D CA 1.442 55.428 54.000 -0.024 0.000 0.834 63 D CB -0.489 40.297 40.800 -0.023 0.000 0.955 63 D HN 0.346 nan 8.370 nan 0.000 0.465 64 A N 0.352 123.086 122.820 -0.143 0.000 1.898 64 A HA -0.055 4.267 4.320 0.003 0.000 0.216 64 A C 2.223 179.608 177.584 -0.331 0.000 1.181 64 A CA 1.160 53.045 52.037 -0.253 0.000 0.620 64 A CB -1.338 17.454 19.000 -0.346 0.000 0.819 64 A HN 0.361 nan 8.150 nan 0.000 0.442 65 W N 0.105 121.204 121.300 -0.335 0.000 2.355 65 W HA -0.109 4.553 4.660 0.005 0.000 0.309 65 W C 2.101 178.004 176.519 -1.028 0.000 1.206 65 W CA 0.940 57.888 57.345 -0.661 0.000 1.284 65 W CB -0.411 28.675 29.460 -0.625 0.000 1.145 65 W HN 0.205 nan 8.180 nan 0.000 0.502 66 L N 0.037 121.027 121.223 -0.389 0.000 2.046 66 L HA -0.237 4.105 4.340 0.003 0.000 0.208 66 L C 2.429 179.220 176.870 -0.133 0.000 1.077 66 L CA 1.654 56.342 54.840 -0.253 0.000 0.747 66 L CB -0.919 41.154 42.059 0.022 0.000 0.896 66 L HN 0.100 nan 8.230 nan 0.000 0.432 67 E N 0.431 120.558 120.200 -0.122 0.000 2.085 67 E HA -0.261 4.090 4.350 0.003 0.000 0.194 67 E C 2.179 178.731 176.600 -0.080 0.000 0.994 67 E CA 1.318 57.676 56.400 -0.070 0.000 0.801 67 E CB 0.002 29.651 29.700 -0.085 0.000 0.743 67 E HN 0.472 nan 8.360 nan 0.000 0.453 68 A N 0.145 122.868 122.820 -0.161 0.000 2.014 68 A HA -0.099 4.223 4.320 0.003 0.000 0.218 68 A C 1.733 179.345 177.584 0.047 0.000 1.163 68 A CA 0.789 52.767 52.037 -0.097 0.000 0.652 68 A CB -0.537 18.384 19.000 -0.132 0.000 0.808 68 A HN 0.307 nan 8.150 nan 0.000 0.449 69 F N -0.155 119.728 119.950 -0.111 0.000 2.325 69 F HA 0.216 4.745 4.527 0.003 0.000 0.299 69 F C 2.146 177.847 175.800 -0.166 0.000 1.090 69 F CA 0.257 58.087 58.000 -0.284 0.000 1.392 69 F CB -1.366 37.183 39.000 -0.752 0.000 1.053 69 F HN 0.423 nan 8.300 nan 0.000 0.521 70 G N 1.086 109.969 108.800 0.138 0.000 2.565 70 G HA2 -0.362 3.600 3.960 0.003 0.000 0.295 70 G HA3 -0.362 3.600 3.960 0.003 0.000 0.295 70 G C 0.329 175.348 174.900 0.198 0.000 1.165 70 G CA 0.608 45.786 45.100 0.130 0.000 0.977 70 G HN 0.422 nan 8.290 nan 0.000 0.546 71 D N 0.556 121.037 120.400 0.134 0.000 2.692 71 D HA 0.263 4.905 4.640 0.003 0.000 0.290 71 D C -0.588 175.747 176.300 0.058 0.000 1.455 71 D CA -0.083 53.979 54.000 0.104 0.000 0.796 71 D CB -0.105 40.795 40.800 0.168 0.000 1.131 71 D HN 0.306 nan 8.370 nan 0.000 0.467 72 D N 0.661 121.096 120.400 0.059 0.000 2.313 72 D HA 0.136 4.778 4.640 0.003 0.000 0.247 72 D C 0.672 176.975 176.300 0.004 0.000 1.094 72 D CA -0.136 53.876 54.000 0.019 0.000 0.925 72 D CB 1.626 42.427 40.800 0.001 0.000 1.188 72 D HN -0.037 nan 8.370 nan 0.000 0.430 73 D N 0.391 120.775 120.400 -0.027 0.000 2.360 73 D HA 0.028 4.669 4.640 0.003 0.000 0.210 73 D C -0.266 175.928 176.300 -0.177 0.000 1.047 73 D CA 0.464 54.423 54.000 -0.068 0.000 0.854 73 D CB 0.720 41.484 40.800 -0.059 0.000 0.936 73 D HN 0.414 nan 8.370 nan 0.000 0.514 74 E N 0.679 120.781 120.200 -0.163 0.000 2.255 74 E HA 0.469 4.821 4.350 0.003 0.000 0.256 74 E C -0.557 175.967 176.600 -0.128 0.000 0.887 74 E CA -0.253 56.002 56.400 -0.242 0.000 0.782 74 E CB 2.360 32.011 29.700 -0.081 0.000 1.214 74 E HN -0.025 nan 8.360 nan 0.000 0.417 75 I N 2.817 123.256 120.570 -0.219 0.000 2.533 75 I HA 0.421 4.593 4.170 0.003 0.000 0.290 75 I C -1.028 174.912 176.117 -0.295 0.000 1.056 75 I CA -0.867 60.303 61.300 -0.217 0.000 1.057 75 I CB 1.380 39.127 38.000 -0.421 0.000 1.240 75 I HN 0.354 nan 8.210 nan 0.000 0.423 76 F N 5.015 124.999 119.950 0.057 0.000 2.458 76 F HA 0.569 5.097 4.527 0.003 0.000 0.336 76 F C -0.071 175.745 175.800 0.026 0.000 1.114 76 F CA -0.822 57.192 58.000 0.023 0.000 0.987 76 F CB 1.956 40.953 39.000 -0.004 0.000 1.130 76 F HN -0.029 nan 8.300 nan 0.000 0.458 77 V N 4.414 124.434 119.914 0.176 0.000 2.409 77 V HA 0.496 4.618 4.120 0.003 0.000 0.291 77 V C -0.548 175.661 176.094 0.193 0.000 1.020 77 V CA -0.862 61.536 62.300 0.163 0.000 0.848 77 V CB 1.643 33.481 31.823 0.026 0.000 0.990 77 V HN 0.478 nan 8.190 nan 0.000 0.430 78 V N 4.349 124.409 119.914 0.244 0.000 2.398 78 V HA 0.670 4.791 4.120 0.003 0.000 0.286 78 V C 0.420 176.669 176.094 0.259 0.000 1.026 78 V CA -0.253 62.180 62.300 0.222 0.000 0.868 78 V CB 1.879 33.822 31.823 0.201 0.000 0.982 78 V HN 1.042 nan 8.190 nan 0.000 0.443 79 T N 2.617 117.313 114.554 0.236 0.000 2.924 79 T HA 0.704 5.056 4.350 0.003 0.000 0.291 79 T C 0.021 174.842 174.700 0.201 0.000 1.045 79 T CA -0.766 61.495 62.100 0.268 0.000 1.015 79 T CB 1.712 70.758 68.868 0.296 0.000 1.103 79 T HN 0.710 nan 8.240 nan 0.000 0.496 80 I N -0.054 120.633 120.570 0.195 0.000 2.993 80 I HA 0.228 4.400 4.170 0.003 0.000 0.286 80 I C 0.772 176.951 176.117 0.104 0.000 1.215 80 I CA -0.539 60.840 61.300 0.132 0.000 1.393 80 I CB 0.081 38.156 38.000 0.124 0.000 1.371 80 I HN 0.827 nan 8.210 nan 0.000 0.602 81 T N 3.930 118.513 114.554 0.049 0.000 2.849 81 T HA 0.094 4.446 4.350 0.003 0.000 0.289 81 T C 1.188 175.897 174.700 0.016 0.000 1.010 81 T CA 0.413 62.517 62.100 0.007 0.000 1.161 81 T CB 0.421 69.280 68.868 -0.015 0.000 0.989 81 T HN 0.822 nan 8.240 nan 0.000 0.523 82 A N 4.830 127.628 122.820 -0.037 0.000 2.121 82 A HA 0.279 4.601 4.320 0.003 0.000 0.218 82 A C 1.468 179.046 177.584 -0.011 0.000 1.154 82 A CA 0.943 52.966 52.037 -0.023 0.000 0.679 82 A CB -0.790 18.087 19.000 -0.206 0.000 0.795 82 A HN 1.005 nan 8.150 nan 0.000 0.458 86 G N 1.695 110.564 108.800 0.115 0.000 2.956 86 G HA2 0.092 4.054 3.960 0.003 0.000 0.207 86 G HA3 0.092 4.054 3.960 0.003 0.000 0.207 86 G C 0.979 175.981 174.900 0.170 0.000 1.162 86 G CA 1.014 46.193 45.100 0.131 0.000 0.796 86 G HN 0.750 nan 8.290 nan 0.000 0.527 87 T N 0.038 114.715 114.554 0.205 0.000 2.708 87 T HA -0.218 4.134 4.350 0.003 0.000 0.266 87 T C 1.890 176.740 174.700 0.250 0.000 1.037 87 T CA 1.311 63.582 62.100 0.286 0.000 1.146 87 T CB -0.329 68.724 68.868 0.309 0.000 0.865 87 T HN 0.420 nan 8.240 nan 0.000 0.435 88 Y N 2.901 123.255 120.300 0.089 0.000 2.114 88 Y HA -0.244 4.308 4.550 0.003 0.000 0.282 88 Y C 2.226 178.107 175.900 -0.032 0.000 1.165 88 Y CA 1.533 59.639 58.100 0.010 0.000 1.148 88 Y CB -0.539 37.932 38.460 0.019 0.000 0.972 88 Y HN 0.114 nan 8.280 nan 0.000 0.504 89 N N 0.022 118.743 118.700 0.035 0.000 2.104 89 N HA -0.192 4.550 4.740 0.003 0.000 0.190 89 N C 2.167 177.607 175.510 -0.117 0.000 1.024 89 N CA 1.747 54.760 53.050 -0.062 0.000 0.853 89 N CB -0.834 37.688 38.487 0.058 0.000 1.008 89 N HN 0.589 nan 8.380 nan 0.000 0.424 90 S N 0.181 115.870 115.700 -0.019 0.000 2.382 90 S HA 0.079 4.551 4.470 0.003 0.000 0.228 90 S C 1.229 175.648 174.600 -0.301 0.000 1.027 90 S CA 0.595 58.814 58.200 0.031 0.000 0.991 90 S CB -0.415 62.981 63.200 0.327 0.000 0.823 90 S HN 0.376 nan 8.310 nan 0.000 0.469 94 A N 0.742 123.529 122.820 -0.054 0.000 1.930 94 A HA -0.071 4.251 4.320 0.003 0.000 0.217 94 A C 2.062 179.785 177.584 0.232 0.000 1.175 94 A CA 2.038 54.109 52.037 0.058 0.000 0.627 94 A CB -0.567 18.398 19.000 -0.059 0.000 0.815 94 A HN 0.569 nan 8.150 nan 0.000 0.443 95 R N -0.184 120.399 120.500 0.138 0.000 2.091 95 R HA -0.133 4.209 4.340 0.003 0.000 0.238 95 R C 2.240 178.607 176.300 0.111 0.000 1.136 95 R CA 1.566 57.723 56.100 0.096 0.000 0.959 95 R CB -0.450 29.794 30.300 -0.095 0.000 0.856 95 R HN 0.417 nan 8.270 nan 0.000 0.437 96 A N 0.350 123.202 122.820 0.054 0.000 1.883 96 A HA -0.128 4.194 4.320 0.003 0.000 0.217 96 A C 2.287 179.919 177.584 0.080 0.000 1.186 96 A CA 1.800 53.863 52.037 0.044 0.000 0.624 96 A CB -0.651 18.357 19.000 0.014 0.000 0.822 96 A HN 0.242 nan 8.150 nan 0.000 0.444 97 V N -1.693 118.288 119.914 0.113 0.000 2.358 97 V HA -0.257 3.864 4.120 0.003 0.000 0.246 97 V C 2.340 178.546 176.094 0.186 0.000 1.047 97 V CA 2.047 64.421 62.300 0.123 0.000 1.035 97 V CB -0.995 30.904 31.823 0.125 0.000 0.658 97 V HN 0.683 nan 8.190 nan 0.000 0.452 98 Y N 0.473 120.866 120.300 0.155 0.000 2.181 98 Y HA -0.194 4.358 4.550 0.003 0.000 0.288 98 Y C 2.207 178.215 175.900 0.179 0.000 1.146 98 Y CA 1.617 59.858 58.100 0.235 0.000 1.164 98 Y CB -0.180 38.442 38.460 0.270 0.000 0.982 98 Y HN 0.138 nan 8.280 nan 0.000 0.515 99 L N -0.178 121.144 121.223 0.166 0.000 2.275 99 L HA -0.170 4.172 4.340 0.003 0.000 0.215 99 L C 1.828 178.689 176.870 -0.016 0.000 1.119 99 L CA 1.294 56.161 54.840 0.045 0.000 0.790 99 L CB -0.431 41.649 42.059 0.036 0.000 0.919 99 L HN 0.287 nan 8.230 nan 0.000 0.443 100 E N -0.174 120.022 120.200 -0.007 0.000 2.481 100 E HA -0.100 4.252 4.350 0.003 0.000 0.195 100 E C 1.244 177.785 176.600 -0.098 0.000 1.047 100 E CA 0.361 56.737 56.400 -0.040 0.000 0.867 100 E CB 0.265 29.955 29.700 -0.016 0.000 0.858 100 E HN 0.545 nan 8.360 nan 0.000 0.513 101 E N -0.394 119.712 120.200 -0.157 0.000 2.490 101 E HA 0.078 4.429 4.350 0.003 0.000 0.209 101 E C -0.103 176.066 176.600 -0.719 0.000 0.971 101 E CA 0.130 56.318 56.400 -0.354 0.000 0.988 101 E CB 0.707 30.229 29.700 -0.297 0.000 1.029 101 E HN 0.182 nan 8.360 nan 0.000 0.496 102 H N 0.778 119.651 119.070 -0.328 0.000 3.036 102 H HA 0.133 4.691 4.556 0.003 0.000 0.295 102 H C -1.996 173.210 175.328 -0.202 0.000 1.124 102 H CA -1.534 54.319 56.048 -0.325 0.000 1.507 102 H CB 1.610 31.021 29.762 -0.585 0.000 1.591 102 H HN 0.031 nan 8.280 nan 0.000 0.510 103 P HA -0.079 nan 4.420 nan 0.000 0.223 103 P C 0.783 178.050 177.300 -0.055 0.000 1.151 103 P CA 0.842 63.900 63.100 -0.069 0.000 0.787 103 P CB 0.672 32.328 31.700 -0.073 0.000 0.788 104 Q N -0.644 119.129 119.800 -0.046 0.000 2.247 104 Q HA 0.340 4.681 4.340 0.003 0.000 0.204 104 Q C 0.647 176.595 176.000 -0.087 0.000 0.872 104 Q CA -0.187 55.581 55.803 -0.059 0.000 0.951 104 Q CB 0.031 28.741 28.738 -0.047 0.000 1.099 104 Q HN 0.163 nan 8.270 nan 0.000 0.501 105 A N 0.973 123.752 122.820 -0.069 0.000 2.371 105 A HA 0.416 4.737 4.320 0.003 0.000 0.257 105 A C -0.327 177.142 177.584 -0.191 0.000 1.089 105 A CA -0.149 51.833 52.037 -0.091 0.000 0.794 105 A CB 0.448 19.467 19.000 0.032 0.000 1.029 105 A HN 0.104 nan 8.150 nan 0.000 0.488 106 K N 1.171 121.350 120.400 -0.368 0.000 2.376 106 K HA 0.589 4.911 4.320 0.003 0.000 0.257 106 K C -1.628 174.649 176.600 -0.539 0.000 0.939 106 K CA -0.533 55.410 56.287 -0.573 0.000 0.809 106 K CB 2.257 34.038 32.500 -1.198 0.000 1.121 106 K HN 0.380 nan 8.250 nan 0.000 0.425 107 V N 2.791 122.530 119.914 -0.292 0.000 2.577 107 V HA 0.399 4.521 4.120 0.003 0.000 0.303 107 V C -0.838 175.200 176.094 -0.093 0.000 1.042 107 V CA -0.898 61.248 62.300 -0.257 0.000 0.872 107 V CB 1.721 33.319 31.823 -0.374 0.000 0.998 107 V HN 0.652 nan 8.190 nan 0.000 0.423 108 R N 4.065 124.531 120.500 -0.057 0.000 2.393 108 R HA 0.698 5.040 4.340 0.003 0.000 0.315 108 R C -1.506 174.813 176.300 0.031 0.000 0.952 108 R CA -0.364 55.757 56.100 0.035 0.000 0.842 108 R CB 1.632 31.990 30.300 0.096 0.000 1.163 108 R HN 0.476 nan 8.270 nan 0.000 0.450 109 V N 6.867 126.791 119.914 0.017 0.000 2.383 109 V HA 0.408 4.530 4.120 0.003 0.000 0.275 109 V C 0.277 176.482 176.094 0.185 0.000 1.036 109 V CA -0.547 61.769 62.300 0.027 0.000 0.889 109 V CB 1.215 32.949 31.823 -0.148 0.000 0.985 109 V HN 0.692 nan 8.190 nan 0.000 0.459 110 I N 3.928 124.617 120.570 0.197 0.000 2.328 110 I HA 0.271 4.443 4.170 0.003 0.000 0.287 110 I C -0.059 176.176 176.117 0.197 0.000 1.012 110 I CA -0.440 60.969 61.300 0.183 0.000 1.195 110 I CB 1.342 39.421 38.000 0.132 0.000 1.350 110 I HN 0.541 nan 8.210 nan 0.000 0.464 111 D N 4.670 125.149 120.400 0.132 0.000 2.346 111 D HA 0.001 4.643 4.640 0.003 0.000 0.260 111 D C 1.326 177.622 176.300 -0.006 0.000 1.252 111 D CA 0.013 53.999 54.000 -0.023 0.000 0.895 111 D CB 1.134 41.685 40.800 -0.415 0.000 1.097 111 D HN 0.571 nan 8.370 nan 0.000 0.489 112 S N 3.583 119.306 115.700 0.039 0.000 2.474 112 S HA -0.164 4.308 4.470 0.003 0.000 0.235 112 S C 0.972 175.565 174.600 -0.011 0.000 0.997 112 S CA 0.460 58.677 58.200 0.029 0.000 0.949 112 S CB -0.448 62.787 63.200 0.057 0.000 0.766 112 S HN 0.699 nan 8.310 nan 0.000 0.517 113 K N -0.143 120.236 120.400 -0.034 0.000 3.130 113 K HA -0.171 4.150 4.320 0.003 0.000 0.282 113 K C 0.251 176.826 176.600 -0.042 0.000 1.145 113 K CA 0.811 57.067 56.287 -0.051 0.000 0.831 113 K CB -2.211 30.248 32.500 -0.068 0.000 1.226 113 K HN 0.477 nan 8.250 nan 0.000 0.478 114 S N -2.148 113.541 115.700 -0.019 0.000 3.407 114 S HA 0.605 5.077 4.470 0.003 0.000 0.315 114 S C -1.339 173.267 174.600 0.011 0.000 1.211 114 S CA 0.220 58.408 58.200 -0.021 0.000 1.148 114 S CB 2.319 65.498 63.200 -0.035 0.000 1.511 114 S HN 0.245 nan 8.310 nan 0.000 0.604 115 T N -0.860 113.706 114.554 0.019 0.000 2.718 115 T HA 0.565 4.917 4.350 0.003 0.000 0.306 115 T C 0.509 175.245 174.700 0.060 0.000 1.485 115 T CA 1.032 63.162 62.100 0.049 0.000 0.997 115 T CB 0.426 69.318 68.868 0.041 0.000 1.504 115 T HN 2.050 nan 8.240 nan 0.000 0.497 116 G N 2.656 111.508 108.800 0.088 0.000 2.660 116 G HA2 -0.246 3.716 3.960 0.003 0.000 0.321 116 G HA3 -0.246 3.716 3.960 0.003 0.000 0.321 116 G C -1.288 173.686 174.900 0.124 0.000 1.246 116 G CA 0.783 45.946 45.100 0.105 0.000 1.000 116 G HN 0.738 nan 8.290 nan 0.000 0.550 117 P HA -0.026 nan 4.420 nan 0.000 0.222 117 P C 1.088 178.448 177.300 0.099 0.000 1.147 117 P CA 1.565 64.761 63.100 0.160 0.000 0.790 117 P CB -0.025 31.748 31.700 0.122 0.000 0.780 121 I N 1.714 122.315 120.570 0.051 0.000 2.226 121 I HA -0.258 3.914 4.170 0.003 0.000 0.245 121 I C 2.119 178.290 176.117 0.089 0.000 1.100 121 I CA 1.650 63.000 61.300 0.084 0.000 1.374 121 I CB -0.170 37.906 38.000 0.126 0.000 1.057 121 I HN 0.277 nan 8.210 nan 0.000 0.413 122 I N 0.476 121.099 120.570 0.087 0.000 2.163 122 I HA -0.329 3.842 4.170 0.003 0.000 0.243 122 I C 2.485 178.572 176.117 -0.050 0.000 1.085 122 I CA 1.562 62.891 61.300 0.048 0.000 1.347 122 I CB -0.336 37.701 38.000 0.061 0.000 1.044 122 I HN 0.186 nan 8.210 nan 0.000 0.408 123 L N 0.276 121.482 121.223 -0.028 0.000 2.042 123 L HA -0.239 4.103 4.340 0.003 0.000 0.210 123 L C 2.522 179.324 176.870 -0.113 0.000 1.076 123 L CA 1.572 56.378 54.840 -0.056 0.000 0.749 123 L CB -0.587 41.431 42.059 -0.068 0.000 0.893 123 L HN 0.270 nan 8.230 nan 0.000 0.432 124 E N -0.678 119.453 120.200 -0.116 0.000 2.150 124 E HA -0.272 4.080 4.350 0.003 0.000 0.193 124 E C 2.131 178.629 176.600 -0.169 0.000 0.985 124 E CA 0.921 57.245 56.400 -0.127 0.000 0.814 124 E CB 0.003 29.647 29.700 -0.094 0.000 0.752 124 E HN 0.345 nan 8.360 nan 0.000 0.466 125 Q N 0.913 120.566 119.800 -0.244 0.000 2.123 125 Q HA -0.067 4.274 4.340 0.003 0.000 0.199 125 Q C 1.975 177.758 176.000 -0.360 0.000 0.966 125 Q CA 0.990 56.536 55.803 -0.428 0.000 0.845 125 Q CB -0.062 28.125 28.738 -0.918 0.000 0.907 125 Q HN 0.261 nan 8.270 nan 0.000 0.439 126 L N 0.165 121.203 121.223 -0.309 0.000 2.017 126 L HA -0.235 4.107 4.340 0.003 0.000 0.208 126 L C 2.672 179.420 176.870 -0.203 0.000 1.073 126 L CA 1.924 56.570 54.840 -0.323 0.000 0.745 126 L CB -0.591 41.274 42.059 -0.324 0.000 0.894 126 L HN 0.413 nan 8.230 nan 0.000 0.432 127 Q N 0.204 119.919 119.800 -0.141 0.000 2.061 127 Q HA -0.221 4.121 4.340 0.003 0.000 0.204 127 Q C 1.470 177.415 176.000 -0.092 0.000 0.984 127 Q CA 1.167 56.918 55.803 -0.087 0.000 0.846 127 Q CB 0.012 28.702 28.738 -0.079 0.000 0.902 127 Q HN 0.443 nan 8.270 nan 0.000 0.421 131 E N 1.935 122.124 120.200 -0.019 0.000 2.204 131 E HA -0.166 4.186 4.350 0.003 0.000 0.194 131 E C 1.163 177.755 176.600 -0.013 0.000 0.989 131 E CA 1.157 57.549 56.400 -0.013 0.000 0.824 131 E CB 0.053 29.740 29.700 -0.021 0.000 0.756 131 E HN 0.457 nan 8.360 nan 0.000 0.477 132 E N -0.412 119.774 120.200 -0.023 0.000 2.478 132 E HA -0.025 4.327 4.350 0.003 0.000 0.198 132 E C 0.921 177.517 176.600 -0.007 0.000 1.046 132 E CA 0.348 56.736 56.400 -0.019 0.000 0.870 132 E CB 0.233 29.914 29.700 -0.032 0.000 0.818 132 E HN 0.373 nan 8.360 nan 0.000 0.527 133 G N 1.818 110.618 108.800 0.001 0.000 2.132 133 G HA2 -0.297 3.665 3.960 0.003 0.000 0.234 133 G HA3 -0.297 3.665 3.960 0.003 0.000 0.234 133 G C -0.037 174.875 174.900 0.019 0.000 0.989 133 G CA -0.051 45.057 45.100 0.014 0.000 0.676 133 G HN 0.142 nan 8.290 nan 0.000 0.522 134 K N 0.493 120.899 120.400 0.011 0.000 2.295 134 K HA 0.399 4.721 4.320 0.003 0.000 0.270 134 K C 0.818 177.449 176.600 0.052 0.000 1.011 134 K CA 0.013 56.310 56.287 0.015 0.000 0.953 134 K CB 0.641 33.131 32.500 -0.016 0.000 0.956 134 K HN 0.279 nan 8.250 nan 0.000 0.477 135 K N 1.407 121.847 120.400 0.068 0.000 2.126 135 K HA 0.047 4.369 4.320 0.003 0.000 0.257 135 K C 0.808 177.515 176.600 0.179 0.000 1.007 135 K CA -0.373 55.986 56.287 0.121 0.000 0.928 135 K CB 0.292 32.855 32.500 0.106 0.000 1.013 135 K HN 0.423 nan 8.250 nan 0.000 0.473 136 F N 1.929 121.941 119.950 0.103 0.000 2.087 136 F HA -0.279 4.250 4.527 0.003 0.000 0.299 136 F C 1.598 177.506 175.800 0.180 0.000 1.100 136 F CA 1.966 60.066 58.000 0.166 0.000 1.226 136 F CB 0.117 39.134 39.000 0.029 0.000 0.983 136 F HN 0.624 nan 8.300 nan 0.000 0.479 137 E N 0.265 120.655 120.200 0.316 0.000 2.150 137 E HA -0.177 4.175 4.350 0.003 0.000 0.193 137 E C 2.047 178.690 176.600 0.073 0.000 0.985 137 E CA 1.578 58.096 56.400 0.196 0.000 0.814 137 E CB -0.326 29.481 29.700 0.178 0.000 0.752 137 E HN 0.575 nan 8.360 nan 0.000 0.466 138 E N 0.167 120.402 120.200 0.058 0.000 2.072 138 E HA -0.137 4.215 4.350 0.003 0.000 0.191 138 E C 2.045 178.623 176.600 -0.038 0.000 0.985 138 E CA 0.927 57.335 56.400 0.013 0.000 0.801 138 E CB -0.129 29.580 29.700 0.014 0.000 0.750 138 E HN 0.279 nan 8.360 nan 0.000 0.452 139 I N 1.263 121.792 120.570 -0.069 0.000 2.252 139 I HA -0.224 3.948 4.170 0.003 0.000 0.245 139 I C 2.311 178.289 176.117 -0.232 0.000 1.102 139 I CA 1.023 62.204 61.300 -0.199 0.000 1.385 139 I CB -0.184 37.639 38.000 -0.295 0.000 1.064 139 I HN 0.057 nan 8.210 nan 0.000 0.414 140 D N 1.100 121.422 120.400 -0.130 0.000 2.123 140 D HA -0.151 4.490 4.640 0.003 0.000 0.196 140 D C 2.178 178.462 176.300 -0.028 0.000 0.992 140 D CA 1.688 55.664 54.000 -0.040 0.000 0.833 140 D CB -0.229 40.526 40.800 -0.075 0.000 0.954 140 D HN 0.278 nan 8.370 nan 0.000 0.455 141 G N -0.080 108.707 108.800 -0.021 0.000 2.394 141 G HA2 -0.086 3.876 3.960 0.003 0.000 0.215 141 G HA3 -0.086 3.876 3.960 0.003 0.000 0.215 141 G C 1.679 176.566 174.900 -0.021 0.000 1.165 141 G CA 1.044 46.140 45.100 -0.007 0.000 0.784 141 G HN 0.417 nan 8.290 nan 0.000 0.535 142 A N 0.242 123.035 122.820 -0.045 0.000 2.016 142 A HA 0.195 4.517 4.320 0.003 0.000 0.217 142 A C 2.259 179.826 177.584 -0.028 0.000 1.162 142 A CA 1.117 53.133 52.037 -0.036 0.000 0.662 142 A CB -0.248 18.720 19.000 -0.053 0.000 0.812 142 A HN 0.340 nan 8.150 nan 0.000 0.450 143 I N 0.971 121.490 120.570 -0.084 0.000 2.286 143 I HA -0.218 3.954 4.170 0.003 0.000 0.248 143 I C 1.422 177.557 176.117 0.030 0.000 1.115 143 I CA 2.010 63.267 61.300 -0.072 0.000 1.392 143 I CB -0.381 37.499 38.000 -0.199 0.000 1.065 143 I HN 0.381 nan 8.210 nan 0.000 0.418 144 D N 0.501 120.905 120.400 0.007 0.000 2.178 144 D HA -0.126 4.516 4.640 0.003 0.000 0.201 144 D C 2.263 178.574 176.300 0.019 0.000 0.980 144 D CA 1.321 55.330 54.000 0.015 0.000 0.842 144 D CB -0.229 40.575 40.800 0.006 0.000 0.948 144 D HN 0.471 nan 8.370 nan 0.000 0.472 145 A N 0.131 122.968 122.820 0.027 0.000 1.898 145 A HA -0.099 4.223 4.320 0.003 0.000 0.216 145 A C 1.097 178.700 177.584 0.032 0.000 1.181 145 A CA 0.670 52.720 52.037 0.021 0.000 0.620 145 A CB -0.846 18.168 19.000 0.024 0.000 0.819 145 A HN 0.345 nan 8.150 nan 0.000 0.442 149 K N 2.038 122.310 120.400 -0.215 0.000 2.811 149 K HA 0.180 4.502 4.320 0.003 0.000 0.217 149 K C -0.326 176.107 176.600 -0.278 0.000 1.115 149 K CA 0.313 56.464 56.287 -0.227 0.000 1.179 149 K CB 0.804 33.157 32.500 -0.245 0.000 0.994 149 K HN 0.172 nan 8.250 nan 0.000 0.464 150 T N -2.133 112.284 114.554 -0.229 0.000 2.903 150 T HA 0.564 4.916 4.350 0.003 0.000 0.299 150 T C -0.492 174.120 174.700 -0.146 0.000 1.093 150 T CA -1.137 60.853 62.100 -0.183 0.000 1.002 150 T CB 2.450 71.207 68.868 -0.183 0.000 1.127 150 T HN -0.095 nan 8.240 nan 0.000 0.488 151 R N 0.591 121.004 120.500 -0.145 0.000 2.799 151 R HA 0.699 5.041 4.340 0.003 0.000 0.270 151 R C -1.512 174.608 176.300 -0.300 0.000 1.010 151 R CA -0.886 55.063 56.100 -0.252 0.000 0.916 151 R CB 2.167 32.306 30.300 -0.269 0.000 1.228 151 R HN 0.843 nan 8.270 nan 0.000 0.469 152 L N 1.004 121.934 121.223 -0.489 0.000 2.408 152 L HA 0.665 5.007 4.340 0.003 0.000 0.268 152 L C -1.600 174.849 176.870 -0.702 0.000 0.986 152 L CA -0.536 54.066 54.840 -0.397 0.000 0.820 152 L CB 1.435 43.367 42.059 -0.213 0.000 1.303 152 L HN 0.429 nan 8.230 nan 0.000 0.411 153 F N 3.174 123.093 119.950 -0.052 0.000 2.588 153 F HA 0.722 5.250 4.527 0.003 0.000 0.314 153 F C -0.065 175.712 175.800 -0.037 0.000 1.069 153 F CA -0.638 57.335 58.000 -0.045 0.000 0.931 153 F CB 1.929 40.895 39.000 -0.057 0.000 1.260 153 F HN 0.683 nan 8.300 nan 0.000 0.465 154 C N -0.533 118.865 119.300 0.164 0.000 3.090 154 C HA 0.898 5.360 4.460 0.003 0.000 0.305 154 C C -0.676 174.357 174.990 0.072 0.000 1.292 154 C CA -1.033 58.035 59.018 0.083 0.000 1.482 154 C CB 1.241 29.007 27.740 0.043 0.000 1.897 154 C HN 0.854 nan 8.230 nan 0.000 0.469 155 S N 1.238 116.964 115.700 0.043 0.000 2.707 155 S HA 0.748 5.219 4.470 0.003 0.000 0.303 155 S C -1.160 173.452 174.600 0.020 0.000 1.132 155 S CA -0.471 57.745 58.200 0.028 0.000 1.046 155 S CB 0.249 63.459 63.200 0.016 0.000 1.004 155 S HN 0.731 nan 8.310 nan 0.000 0.483 156 L N 5.498 126.732 121.223 0.018 0.000 2.341 156 L HA 0.560 4.902 4.340 0.003 0.000 0.278 156 L C 0.882 177.757 176.870 0.008 0.000 1.005 156 L CA -0.700 54.148 54.840 0.013 0.000 0.818 156 L CB 1.867 43.935 42.059 0.016 0.000 1.259 156 L HN 0.627 nan 8.230 nan 0.000 0.418 157 K N 0.558 120.960 120.400 0.002 0.000 2.361 157 K HA 0.096 4.417 4.320 0.003 0.000 0.196 157 K C 0.481 177.078 176.600 -0.005 0.000 1.039 157 K CA 0.335 56.621 56.287 -0.002 0.000 1.001 157 K CB 0.599 33.096 32.500 -0.006 0.000 0.795 157 K HN 0.487 nan 8.250 nan 0.000 0.495 158 S N 0.121 115.819 115.700 -0.004 0.000 2.546 158 S HA 0.406 4.878 4.470 0.003 0.000 0.272 158 S C -0.965 173.641 174.600 0.009 0.000 1.140 158 S CA -0.733 57.468 58.200 0.001 0.000 0.920 158 S CB 1.090 64.282 63.200 -0.013 0.000 1.083 158 S HN 0.055 nan 8.310 nan 0.000 0.476 159 L N 4.089 125.328 121.223 0.028 0.000 3.202 159 L HA 0.423 4.765 4.340 0.003 0.000 0.278 159 L C 1.244 178.136 176.870 0.037 0.000 1.268 159 L CA -0.045 54.811 54.840 0.026 0.000 1.034 159 L CB -0.033 42.039 42.059 0.022 0.000 1.407 159 L HN 0.918 nan 8.230 nan 0.000 0.581 160 H N 0.375 119.410 119.070 -0.058 0.000 2.353 160 H HA -0.079 4.479 4.556 0.003 0.000 0.300 160 H C 1.880 177.163 175.328 -0.075 0.000 1.090 160 H CA 2.066 58.077 56.048 -0.061 0.000 1.327 160 H CB 0.427 30.143 29.762 -0.075 0.000 1.383 160 H HN 0.241 nan 8.280 nan 0.000 0.508 161 N N 0.227 118.812 118.700 -0.193 0.000 2.142 161 N HA -0.108 4.634 4.740 0.003 0.000 0.186 161 N C 2.150 177.649 175.510 -0.018 0.000 1.023 161 N CA 1.121 53.970 53.050 -0.336 0.000 0.852 161 N CB -0.355 37.576 38.487 -0.926 0.000 0.998 161 N HN 0.361 nan 8.380 nan 0.000 0.424 162 L N 0.814 122.105 121.223 0.113 0.000 2.012 162 L HA -0.174 4.168 4.340 0.003 0.000 0.210 162 L C 2.423 179.322 176.870 0.049 0.000 1.073 162 L CA 1.512 56.448 54.840 0.160 0.000 0.748 162 L CB -0.514 41.587 42.059 0.070 0.000 0.891 162 L HN 0.129 nan 8.230 nan 0.000 0.431 163 A N 0.128 122.934 122.820 -0.022 0.000 1.898 163 A HA -0.248 4.074 4.320 0.003 0.000 0.216 163 A C 2.246 179.787 177.584 -0.072 0.000 1.181 163 A CA 1.641 53.652 52.037 -0.043 0.000 0.620 163 A CB -0.630 18.344 19.000 -0.043 0.000 0.819 163 A HN 0.634 nan 8.150 nan 0.000 0.442 164 Q N -0.871 118.826 119.800 -0.172 0.000 2.291 164 Q HA -0.042 4.300 4.340 0.003 0.000 0.205 164 Q C 0.738 176.715 176.000 -0.039 0.000 0.970 164 Q CA 1.356 57.060 55.803 -0.164 0.000 0.876 164 Q CB -0.294 28.248 28.738 -0.326 0.000 0.935 164 Q HN 0.555 nan 8.270 nan 0.000 0.455 165 N N 0.296 119.021 118.700 0.042 0.000 2.268 165 N HA 0.092 4.833 4.740 0.003 0.000 0.204 165 N C 0.246 175.811 175.510 0.093 0.000 1.124 165 N CA 0.784 53.912 53.050 0.129 0.000 0.838 165 N CB 1.104 39.774 38.487 0.305 0.000 0.994 165 N HN 0.542 nan 8.380 nan 0.000 0.489 166 G N 1.549 110.376 108.800 0.046 0.000 2.160 166 G HA2 -0.326 3.636 3.960 0.003 0.000 0.251 166 G HA3 -0.326 3.636 3.960 0.003 0.000 0.251 166 G C 0.919 175.826 174.900 0.011 0.000 1.008 166 G CA 0.116 45.233 45.100 0.027 0.000 0.724 166 G HN 0.386 nan 8.290 nan 0.000 0.514 167 R N -1.359 119.141 120.500 0.001 0.000 2.334 167 R HA 0.515 4.857 4.340 0.003 0.000 0.212 167 R C 0.476 176.755 176.300 -0.035 0.000 0.897 167 R CA 0.617 56.693 56.100 -0.039 0.000 1.056 167 R CB 1.073 31.303 30.300 -0.117 0.000 1.046 167 R HN 0.394 nan 8.270 nan 0.000 0.513 168 V N 0.529 120.434 119.914 -0.015 0.000 3.087 168 V HA 0.239 4.360 4.120 0.003 0.000 0.306 168 V C -0.808 175.284 176.094 -0.004 0.000 1.187 168 V CA -0.888 61.406 62.300 -0.010 0.000 0.999 168 V CB 2.439 34.259 31.823 -0.006 0.000 1.049 168 V HN 0.301 nan 8.190 nan 0.000 0.431 169 S N 4.476 120.175 115.700 -0.002 0.000 2.579 169 S HA 0.223 4.695 4.470 0.003 0.000 0.275 169 S C 0.903 175.505 174.600 0.004 0.000 1.345 169 S CA -0.011 58.189 58.200 0.001 0.000 1.031 169 S CB 0.793 63.994 63.200 0.002 0.000 0.892 169 S HN 0.792 nan 8.310 nan 0.000 0.529 170 K N 0.936 121.339 120.400 0.005 0.000 2.063 170 K HA -0.101 4.221 4.320 0.003 0.000 0.208 170 K C 2.032 178.639 176.600 0.011 0.000 1.048 170 K CA 1.348 57.640 56.287 0.009 0.000 0.928 170 K CB -0.615 31.892 32.500 0.010 0.000 0.713 170 K HN 0.509 nan 8.250 nan 0.000 0.442 171 V N 1.035 120.955 119.914 0.009 0.000 2.343 171 V HA -0.214 3.908 4.120 0.003 0.000 0.247 171 V C 2.066 178.166 176.094 0.009 0.000 1.051 171 V CA 1.570 63.875 62.300 0.009 0.000 1.036 171 V CB -0.031 31.796 31.823 0.007 0.000 0.654 171 V HN 0.088 nan 8.190 nan 0.000 0.451 172 V N 0.437 120.356 119.914 0.009 0.000 2.307 172 V HA -0.186 3.936 4.120 0.003 0.000 0.245 172 V C 2.802 178.904 176.094 0.012 0.000 1.045 172 V CA 2.115 64.421 62.300 0.010 0.000 1.024 172 V CB -1.123 30.705 31.823 0.009 0.000 0.651 172 V HN 0.648 nan 8.190 nan 0.000 0.449 173 A N 0.586 123.414 122.820 0.014 0.000 1.969 173 A HA -0.187 4.135 4.320 0.003 0.000 0.218 173 A C 2.516 180.113 177.584 0.021 0.000 1.169 173 A CA 2.003 54.052 52.037 0.019 0.000 0.635 173 A CB -0.694 18.320 19.000 0.022 0.000 0.810 173 A HN 0.694 nan 8.150 nan 0.000 0.445 174 S N 0.263 115.974 115.700 0.018 0.000 2.419 174 S HA 0.004 4.476 4.470 0.003 0.000 0.233 174 S C 2.020 176.627 174.600 0.011 0.000 1.016 174 S CA 1.260 59.469 58.200 0.016 0.000 0.974 174 S CB -0.640 62.568 63.200 0.013 0.000 0.786 174 S HN 0.893 nan 8.310 nan 0.000 0.492 175 A N 2.061 124.887 122.820 0.010 0.000 1.908 175 A HA 0.238 4.560 4.320 0.003 0.000 0.218 175 A C 2.435 180.022 177.584 0.005 0.000 1.181 175 A CA 1.745 53.786 52.037 0.007 0.000 0.627 175 A CB -1.365 17.640 19.000 0.007 0.000 0.818 175 A HN 0.998 nan 8.150 nan 0.000 0.445 176 A N -0.680 122.144 122.820 0.008 0.000 2.238 176 A HA 0.091 4.413 4.320 0.003 0.000 0.208 176 A C 1.609 179.193 177.584 0.001 0.000 1.177 176 A CA 0.941 52.981 52.037 0.005 0.000 0.804 176 A CB -0.385 18.620 19.000 0.008 0.000 0.823 176 A HN 0.640 nan 8.150 nan 0.000 0.482 177 E N -0.360 119.842 120.200 0.003 0.000 2.274 177 E HA -0.003 4.349 4.350 0.003 0.000 0.194 177 E C -0.155 176.439 176.600 -0.010 0.000 0.996 177 E CA 0.162 56.559 56.400 -0.004 0.000 0.840 177 E CB 0.020 29.721 29.700 0.000 0.000 0.772 177 E HN 0.364 nan 8.360 nan 0.000 0.491 178 V N 2.279 122.189 119.914 -0.006 0.000 2.555 178 V HA -0.006 4.116 4.120 0.003 0.000 0.286 178 V C 0.105 176.193 176.094 -0.010 0.000 1.044 178 V CA -0.404 61.891 62.300 -0.008 0.000 1.026 178 V CB 0.889 32.709 31.823 -0.005 0.000 0.981 178 V HN 0.156 nan 8.190 nan 0.000 0.480 179 L N 5.530 126.746 121.223 -0.012 0.000 2.513 179 L HA 0.519 4.861 4.340 0.003 0.000 0.272 179 L C 1.160 178.024 176.870 -0.010 0.000 1.187 179 L CA 1.825 56.657 54.840 -0.013 0.000 0.895 179 L CB 0.156 42.207 42.059 -0.014 0.000 1.147 179 L HN 0.969 nan 8.230 nan 0.000 0.483 180 G N 4.368 113.162 108.800 -0.010 0.000 2.175 180 G HA2 -0.193 3.769 3.960 0.003 0.000 0.244 180 G HA3 -0.193 3.769 3.960 0.003 0.000 0.244 180 G C 0.127 175.023 174.900 -0.007 0.000 0.982 180 G CA 0.028 45.122 45.100 -0.009 0.000 0.641 180 G HN 0.476 nan 8.290 nan 0.000 0.527 181 I N 1.950 122.517 120.570 -0.006 0.000 2.336 181 I HA 0.569 4.741 4.170 0.003 0.000 0.292 181 I C 0.447 176.563 176.117 -0.002 0.000 0.991 181 I CA -0.477 60.820 61.300 -0.004 0.000 1.227 181 I CB 1.283 39.282 38.000 -0.003 0.000 1.366 181 I HN 0.048 nan 8.210 nan 0.000 0.466 182 S N 4.803 120.503 115.700 -0.001 0.000 2.638 182 S HA 0.676 5.148 4.470 0.003 0.000 0.298 182 S C -0.241 174.362 174.600 0.006 0.000 1.111 182 S CA -0.614 57.588 58.200 0.002 0.000 1.027 182 S CB 2.544 65.744 63.200 0.001 0.000 1.064 182 S HN 0.309 nan 8.310 nan 0.000 0.525 183 V N 2.760 122.680 119.914 0.010 0.000 2.435 183 V HA 0.437 4.559 4.120 0.003 0.000 0.290 183 V C -0.355 175.753 176.094 0.023 0.000 1.030 183 V CA -0.543 61.766 62.300 0.015 0.000 0.881 183 V CB 1.133 32.966 31.823 0.016 0.000 0.983 183 V HN 0.714 nan 8.190 nan 0.000 0.445 184 I N 4.036 124.622 120.570 0.027 0.000 2.353 184 I HA 0.672 4.844 4.170 0.003 0.000 0.293 184 I C 0.800 176.957 176.117 0.067 0.000 0.992 184 I CA 0.149 61.476 61.300 0.045 0.000 1.268 184 I CB 1.500 39.519 38.000 0.032 0.000 1.387 184 I HN 0.739 nan 8.210 nan 0.000 0.478 185 G N 3.026 111.881 108.800 0.091 0.000 2.658 185 G HA2 0.661 4.622 3.960 0.003 0.000 0.292 185 G HA3 0.661 4.622 3.960 0.003 0.000 0.292 185 G C -1.301 173.670 174.900 0.118 0.000 1.320 185 G CA -0.374 44.776 45.100 0.083 0.000 0.933 185 G HN 0.445 nan 8.290 nan 0.000 0.476 186 T N -1.342 113.233 114.554 0.035 0.000 2.896 186 T HA 0.634 4.986 4.350 0.003 0.000 0.297 186 T C -0.200 174.423 174.700 -0.129 0.000 1.108 186 T CA 0.134 62.161 62.100 -0.122 0.000 1.004 186 T CB 1.347 70.108 68.868 -0.178 0.000 1.159 186 T HN 1.222 nan 8.240 nan 0.000 0.499 187 A N 2.795 125.495 122.820 -0.200 0.000 2.451 187 A HA 0.563 4.885 4.320 0.003 0.000 0.266 187 A C 0.846 178.352 177.584 -0.130 0.000 1.119 187 A CA -0.128 51.826 52.037 -0.139 0.000 0.786 187 A CB -0.416 18.498 19.000 -0.142 0.000 1.061 187 A HN 1.068 nan 8.150 nan 0.000 0.503 188 S N 2.060 117.714 115.700 -0.077 0.000 2.624 188 S HA 0.239 4.711 4.470 0.003 0.000 0.263 188 S C 1.385 175.914 174.600 -0.119 0.000 1.287 188 S CA 0.098 58.257 58.200 -0.069 0.000 0.990 188 S CB 0.821 64.026 63.200 0.009 0.000 0.950 188 S HN 1.601 nan 8.310 nan 0.000 0.561 189 S N -0.151 115.431 115.700 -0.197 0.000 2.469 189 S HA -0.139 4.333 4.470 0.003 0.000 0.238 189 S C 1.053 175.431 174.600 -0.371 0.000 0.998 189 S CA 0.760 58.782 58.200 -0.298 0.000 0.957 189 S CB -0.886 62.088 63.200 -0.376 0.000 0.764 189 S HN 0.846 nan 8.310 nan 0.000 0.514 190 H N 0.959 120.000 119.070 -0.049 0.000 2.529 190 H HA 0.340 4.897 4.556 0.003 0.000 0.277 190 H C 1.612 176.906 175.328 -0.056 0.000 1.004 190 H CA 0.202 56.221 56.048 -0.049 0.000 1.167 190 H CB -0.213 29.526 29.762 -0.039 0.000 1.445 190 H HN 0.591 nan 8.280 nan 0.000 0.554 191 G N 2.466 111.269 108.800 0.005 0.000 2.246 191 G HA2 -0.286 3.676 3.960 0.003 0.000 0.273 191 G HA3 -0.286 3.676 3.960 0.003 0.000 0.273 191 G C 0.479 175.377 174.900 -0.005 0.000 1.055 191 G CA 0.732 45.822 45.100 -0.017 0.000 0.851 191 G HN 0.602 nan 8.290 nan 0.000 0.500 192 T N -3.172 111.388 114.554 0.010 0.000 2.926 192 T HA 0.727 5.079 4.350 0.003 0.000 0.289 192 T C -0.141 174.550 174.700 -0.016 0.000 1.054 192 T CA -0.957 61.142 62.100 -0.002 0.000 1.015 192 T CB 2.326 71.204 68.868 0.017 0.000 1.167 192 T HN 1.101 nan 8.240 nan 0.000 0.526 193 L N 1.444 122.653 121.223 -0.023 0.000 2.278 193 L HA 0.504 4.846 4.340 0.003 0.000 0.287 193 L C 0.085 176.951 176.870 -0.006 0.000 1.072 193 L CA -0.076 54.750 54.840 -0.023 0.000 0.819 193 L CB 0.115 42.157 42.059 -0.028 0.000 1.176 193 L HN 0.890 nan 8.230 nan 0.000 0.435 194 E N 4.331 124.530 120.200 -0.003 0.000 2.113 194 E HA 0.613 4.965 4.350 0.003 0.000 0.273 194 E C -0.851 175.763 176.600 0.023 0.000 0.924 194 E CA -0.759 55.649 56.400 0.013 0.000 0.764 194 E CB 1.178 30.885 29.700 0.012 0.000 1.104 194 E HN 0.841 nan 8.360 nan 0.000 0.406 195 A N 5.212 128.046 122.820 0.024 0.000 2.409 195 A HA 0.229 4.551 4.320 0.003 0.000 0.267 195 A C 0.609 178.216 177.584 0.038 0.000 1.127 195 A CA -0.142 51.913 52.037 0.030 0.000 0.795 195 A CB 0.222 19.235 19.000 0.021 0.000 1.061 195 A HN 0.922 nan 8.150 nan 0.000 0.502 196 I N 1.528 122.128 120.570 0.051 0.000 2.927 196 I HA 0.285 4.456 4.170 0.003 0.000 0.268 196 I C 1.316 177.453 176.117 0.033 0.000 1.153 196 I CA 1.243 62.575 61.300 0.054 0.000 1.459 196 I CB 0.266 38.316 38.000 0.083 0.000 1.149 196 I HN 0.808 nan 8.210 nan 0.000 0.443 197 G N 0.930 109.746 108.800 0.027 0.000 2.315 197 G HA2 0.196 4.158 3.960 0.003 0.000 0.294 197 G HA3 0.196 4.158 3.960 0.003 0.000 0.294 197 G C -1.580 173.328 174.900 0.012 0.000 1.300 197 G CA -0.745 44.364 45.100 0.016 0.000 0.843 197 G HN 0.064 nan 8.290 nan 0.000 0.527 198 K N -1.998 118.406 120.400 0.007 0.000 2.211 198 K HA 0.822 5.144 4.320 0.003 0.000 0.237 198 K C -1.187 175.413 176.600 -0.000 0.000 1.002 198 K CA -0.858 55.432 56.287 0.004 0.000 0.885 198 K CB 2.123 34.625 32.500 0.003 0.000 1.136 198 K HN 0.961 nan 8.250 nan 0.000 0.448 199 C N 1.195 120.494 119.300 -0.002 0.000 2.752 199 C HA 0.405 4.867 4.460 0.003 0.000 0.360 199 C C -1.114 173.872 174.990 -0.006 0.000 1.081 199 C CA -0.672 58.342 59.018 -0.006 0.000 1.272 199 C CB 1.299 29.035 27.740 -0.008 0.000 1.754 199 C HN 1.074 nan 8.230 nan 0.000 0.483 200 R N 3.601 124.096 120.500 -0.008 0.000 2.280 200 R HA 0.551 4.893 4.340 0.003 0.000 0.326 200 R C 0.423 176.717 176.300 -0.010 0.000 1.080 200 R CA 1.117 57.213 56.100 -0.008 0.000 1.002 200 R CB 0.133 30.428 30.300 -0.007 0.000 1.136 200 R HN 1.571 nan 8.270 nan 0.000 0.509 201 G N 2.785 111.579 108.800 -0.010 0.000 2.662 201 G HA2 -0.199 3.763 3.960 0.003 0.000 0.686 201 G HA3 -0.199 3.763 3.960 0.003 0.000 0.686 201 G C -0.213 174.679 174.900 -0.014 0.000 1.271 201 G CA -0.450 44.643 45.100 -0.012 0.000 0.816 201 G HN 0.549 nan 8.290 nan 0.000 0.608 202 D N 0.259 120.650 120.400 -0.015 0.000 2.104 202 D HA -0.074 4.568 4.640 0.003 0.000 0.194 202 D C 2.407 178.696 176.300 -0.018 0.000 0.994 202 D CA 1.612 55.602 54.000 -0.017 0.000 0.830 202 D CB -0.022 40.767 40.800 -0.019 0.000 0.959 202 D HN 0.587 nan 8.370 nan 0.000 0.452 203 K N 0.570 120.960 120.400 -0.017 0.000 2.057 203 K HA -0.075 4.247 4.320 0.003 0.000 0.207 203 K C 2.105 178.694 176.600 -0.019 0.000 1.049 203 K CA 0.825 57.101 56.287 -0.017 0.000 0.931 203 K CB 0.053 32.544 32.500 -0.015 0.000 0.714 203 K HN 0.084 nan 8.250 nan 0.000 0.440 204 K N 0.702 121.091 120.400 -0.018 0.000 2.097 204 K HA -0.136 4.186 4.320 0.003 0.000 0.205 204 K C 2.115 178.701 176.600 -0.024 0.000 1.050 204 K CA 0.803 57.078 56.287 -0.019 0.000 0.938 204 K CB -0.167 32.323 32.500 -0.016 0.000 0.718 204 K HN 0.024 nan 8.250 nan 0.000 0.442 205 L N 1.700 122.908 121.223 -0.023 0.000 2.012 205 L HA -0.177 4.164 4.340 0.003 0.000 0.210 205 L C 1.879 178.727 176.870 -0.038 0.000 1.073 205 L CA 1.574 56.397 54.840 -0.030 0.000 0.748 205 L CB -0.409 41.637 42.059 -0.023 0.000 0.891 205 L HN 0.127 nan 8.230 nan 0.000 0.431 206 L N -1.613 119.592 121.223 -0.030 0.000 2.042 206 L HA -0.226 4.116 4.340 0.003 0.000 0.210 206 L C 2.445 179.296 176.870 -0.031 0.000 1.076 206 L CA 1.253 56.076 54.840 -0.028 0.000 0.749 206 L CB -0.793 41.255 42.059 -0.019 0.000 0.893 206 L HN 0.172 nan 8.230 nan 0.000 0.432 207 V N -0.145 119.751 119.914 -0.030 0.000 2.358 207 V HA -0.254 3.868 4.120 0.003 0.000 0.246 207 V C 2.479 178.548 176.094 -0.042 0.000 1.047 207 V CA 1.648 63.929 62.300 -0.031 0.000 1.035 207 V CB -0.485 31.322 31.823 -0.026 0.000 0.658 207 V HN 0.411 nan 8.190 nan 0.000 0.452 208 K N -0.172 120.197 120.400 -0.051 0.000 2.057 208 K HA -0.104 4.218 4.320 0.003 0.000 0.207 208 K C 2.123 178.647 176.600 -0.126 0.000 1.049 208 K CA 1.319 57.563 56.287 -0.072 0.000 0.931 208 K CB -0.301 32.162 32.500 -0.062 0.000 0.714 208 K HN 0.350 nan 8.250 nan 0.000 0.440 209 L N 0.934 122.075 121.223 -0.137 0.000 2.083 209 L HA -0.224 4.118 4.340 0.003 0.000 0.209 209 L C 2.816 179.582 176.870 -0.173 0.000 1.083 209 L CA 1.251 55.957 54.840 -0.222 0.000 0.752 209 L CB -0.366 41.595 42.059 -0.163 0.000 0.899 209 L HN 0.317 nan 8.230 nan 0.000 0.433 210 Q N 0.002 119.771 119.800 -0.053 0.000 2.084 210 Q HA -0.227 4.114 4.340 0.003 0.000 0.202 210 Q C 2.271 178.294 176.000 0.039 0.000 0.978 210 Q CA 1.794 57.630 55.803 0.055 0.000 0.844 210 Q CB -0.051 28.713 28.738 0.043 0.000 0.898 210 Q HN 0.514 nan 8.270 nan 0.000 0.426 211 A N 0.565 123.368 122.820 -0.028 0.000 1.902 211 A HA -0.142 4.180 4.320 0.003 0.000 0.217 211 A C 2.027 179.575 177.584 -0.061 0.000 1.181 211 A CA 1.146 53.167 52.037 -0.026 0.000 0.623 211 A CB -0.652 18.327 19.000 -0.035 0.000 0.818 211 A HN 0.444 nan 8.150 nan 0.000 0.443 212 L N -0.734 120.384 121.223 -0.175 0.000 2.046 212 L HA -0.171 4.170 4.340 0.003 0.000 0.208 212 L C 2.581 179.303 176.870 -0.247 0.000 1.077 212 L CA 1.055 55.716 54.840 -0.299 0.000 0.747 212 L CB -0.536 41.094 42.059 -0.714 0.000 0.896 212 L HN 0.365 nan 8.230 nan 0.000 0.432 213 L N -0.576 120.495 121.223 -0.254 0.000 2.017 213 L HA -0.235 4.106 4.340 0.003 0.000 0.208 213 L C 2.302 179.213 176.870 0.068 0.000 1.073 213 L CA 1.109 55.883 54.840 -0.110 0.000 0.745 213 L CB -0.651 41.284 42.059 -0.207 0.000 0.894 213 L HN 0.269 nan 8.230 nan 0.000 0.432 214 D N 0.149 120.634 120.400 0.142 0.000 2.106 214 D HA -0.207 4.435 4.640 0.003 0.000 0.191 214 D C 1.802 178.162 176.300 0.100 0.000 0.997 214 D CA 1.455 55.559 54.000 0.174 0.000 0.834 214 D CB -0.305 40.581 40.800 0.144 0.000 0.956 214 D HN 0.263 nan 8.370 nan 0.000 0.448 215 D N -0.049 120.390 120.400 0.064 0.000 2.178 215 D HA -0.048 4.594 4.640 0.003 0.000 0.201 215 D C 1.800 178.145 176.300 0.075 0.000 0.980 215 D CA 1.041 55.076 54.000 0.057 0.000 0.842 215 D CB -0.277 40.549 40.800 0.043 0.000 0.948 215 D HN 0.163 nan 8.370 nan 0.000 0.472 216 A N -0.326 122.558 122.820 0.105 0.000 2.168 216 A HA 0.324 4.646 4.320 0.003 0.000 0.215 216 A C 1.767 179.407 177.584 0.092 0.000 1.152 216 A CA 1.284 53.400 52.037 0.132 0.000 0.716 216 A CB -0.282 18.866 19.000 0.246 0.000 0.794 216 A HN 0.276 nan 8.150 nan 0.000 0.465 217 G N -2.522 106.329 108.800 0.085 0.000 2.132 217 G HA2 -0.287 3.675 3.960 0.003 0.000 0.228 217 G HA3 -0.287 3.675 3.960 0.003 0.000 0.228 217 G C -0.036 174.896 174.900 0.053 0.000 1.000 217 G CA 0.112 45.245 45.100 0.055 0.000 0.693 217 G HN 0.770 nan 8.290 nan 0.000 0.515 218 Y N 1.292 121.547 120.300 -0.075 0.000 2.526 218 Y HA 0.453 5.005 4.550 0.003 0.000 0.330 218 Y C 0.955 176.757 175.900 -0.163 0.000 1.156 218 Y CA 0.442 58.431 58.100 -0.184 0.000 1.419 218 Y CB 0.643 38.881 38.460 -0.370 0.000 1.250 218 Y HN 0.284 nan 8.280 nan 0.000 0.540 219 E N 3.928 123.664 120.200 -0.774 0.000 3.105 219 E HA 0.238 4.589 4.350 0.003 0.000 0.198 219 E C 0.672 176.919 176.600 -0.589 0.000 0.976 219 E CA 0.357 56.472 56.400 -0.474 0.000 1.219 219 E CB 0.329 29.905 29.700 -0.206 0.000 1.081 219 E HN 1.047 nan 8.360 nan 0.000 0.464 220 G N 0.707 108.765 108.800 -1.237 0.000 2.141 220 G HA2 -0.240 3.721 3.960 0.003 0.000 0.231 220 G HA3 -0.240 3.721 3.960 0.003 0.000 0.231 220 G C 0.578 175.311 174.900 -0.278 0.000 0.984 220 G CA -0.240 44.534 45.100 -0.544 0.000 0.660 220 G HN 0.481 nan 8.290 nan 0.000 0.525 221 G N -0.465 108.130 108.800 -0.342 0.000 2.516 221 G HA2 0.482 4.444 3.960 0.003 0.000 0.276 221 G HA3 0.482 4.444 3.960 0.003 0.000 0.276 221 G C 0.341 175.347 174.900 0.176 0.000 1.390 221 G CA 0.084 45.176 45.100 -0.014 0.000 1.050 221 G HN 0.588 nan 8.290 nan 0.000 0.519 222 K N -0.831 119.658 120.400 0.148 0.000 2.489 222 K HA 0.193 4.515 4.320 0.003 0.000 0.278 222 K C -1.072 175.627 176.600 0.164 0.000 1.000 222 K CA -0.127 56.246 56.287 0.143 0.000 1.012 222 K CB 0.190 32.763 32.500 0.122 0.000 0.903 222 K HN 0.237 nan 8.250 nan 0.000 0.485 223 L N 4.572 125.871 121.223 0.127 0.000 2.438 223 L HA 0.491 4.833 4.340 0.003 0.000 0.270 223 L C -1.567 175.357 176.870 0.090 0.000 0.972 223 L CA -0.381 54.503 54.840 0.073 0.000 0.831 223 L CB 1.734 43.824 42.059 0.052 0.000 1.273 223 L HN 0.593 nan 8.230 nan 0.000 0.405 224 R N 6.213 126.769 120.500 0.093 0.000 2.532 224 R HA 0.654 4.996 4.340 0.003 0.000 0.297 224 R C -1.460 174.909 176.300 0.114 0.000 0.984 224 R CA -0.470 55.739 56.100 0.183 0.000 0.884 224 R CB 1.827 32.267 30.300 0.234 0.000 1.182 224 R HN 0.703 nan 8.270 nan 0.000 0.442 225 I N 2.752 123.362 120.570 0.065 0.000 2.447 225 I HA 0.350 4.522 4.170 0.003 0.000 0.287 225 I C 0.326 176.201 176.117 -0.404 0.000 1.023 225 I CA -1.012 60.234 61.300 -0.089 0.000 1.083 225 I CB 1.913 39.897 38.000 -0.026 0.000 1.245 225 I HN 0.637 nan 8.210 nan 0.000 0.434 226 C N 4.257 123.271 119.300 -0.476 0.000 2.397 226 C HA 0.938 5.400 4.460 0.003 0.000 0.343 226 C C -0.287 174.569 174.990 -0.224 0.000 1.188 226 C CA -0.325 58.311 59.018 -0.637 0.000 1.992 226 C CB 0.696 28.019 27.740 -0.695 0.000 2.358 226 C HN 0.954 nan 8.230 nan 0.000 0.518 227 H N -0.840 118.106 119.070 -0.208 0.000 2.961 227 H HA 0.747 5.305 4.556 0.003 0.000 0.371 227 H C -1.607 173.686 175.328 -0.059 0.000 1.190 227 H CA -1.103 54.883 56.048 -0.103 0.000 1.138 227 H CB 1.144 30.858 29.762 -0.079 0.000 1.816 227 H HN 0.508 nan 8.280 nan 0.000 0.551 228 V N 2.827 122.774 119.914 0.054 0.000 2.257 228 V HA 0.173 4.295 4.120 0.003 0.000 0.269 228 V C 0.036 176.216 176.094 0.144 0.000 1.040 228 V CA -0.521 61.800 62.300 0.036 0.000 0.813 228 V CB -0.124 31.708 31.823 0.014 0.000 1.065 228 V HN 1.066 nan 8.190 nan 0.000 0.457 229 E N 2.388 122.727 120.200 0.230 0.000 2.360 229 E HA -0.247 4.105 4.350 0.003 0.000 0.238 229 E C 0.195 176.891 176.600 0.160 0.000 1.186 229 E CA 0.465 56.995 56.400 0.216 0.000 0.719 229 E CB -0.611 29.174 29.700 0.141 0.000 1.236 229 E HN 0.717 nan 8.360 nan 0.000 0.386 230 N N 0.273 119.095 118.700 0.203 0.000 2.664 230 N HA 0.068 4.810 4.740 0.003 0.000 0.287 230 N C 0.369 175.610 175.510 -0.449 0.000 1.869 230 N CA -0.068 52.945 53.050 -0.062 0.000 0.832 230 N CB 0.646 39.135 38.487 0.004 0.000 1.293 230 N HN 0.295 nan 8.380 nan 0.000 0.498 231 E N 0.339 120.102 120.200 -0.729 0.000 2.153 231 E HA -0.127 4.225 4.350 0.003 0.000 0.194 231 E C 1.520 177.911 176.600 -0.349 0.000 0.988 231 E CA 1.228 57.126 56.400 -0.837 0.000 0.811 231 E CB 0.296 29.725 29.700 -0.451 0.000 0.746 231 E HN 0.515 nan 8.360 nan 0.000 0.466 232 A N 0.924 123.618 122.820 -0.211 0.000 1.877 232 A HA -0.185 4.137 4.320 0.003 0.000 0.216 232 A C 2.100 179.624 177.584 -0.101 0.000 1.186 232 A CA 1.326 53.293 52.037 -0.117 0.000 0.620 232 A CB -0.630 18.324 19.000 -0.076 0.000 0.822 232 A HN 0.372 nan 8.150 nan 0.000 0.443 233 L N -0.391 120.771 121.223 -0.103 0.000 2.056 233 L HA 0.037 4.379 4.340 0.003 0.000 0.207 233 L C 2.676 179.505 176.870 -0.068 0.000 1.078 233 L CA 2.065 56.864 54.840 -0.068 0.000 0.749 233 L CB -0.907 41.124 42.059 -0.047 0.000 0.901 233 L HN 0.344 nan 8.230 nan 0.000 0.433 234 A N -0.754 122.003 122.820 -0.106 0.000 1.902 234 A HA -0.224 4.098 4.320 0.003 0.000 0.217 234 A C 1.986 179.541 177.584 -0.049 0.000 1.181 234 A CA 1.937 53.933 52.037 -0.069 0.000 0.623 234 A CB -0.819 18.139 19.000 -0.071 0.000 0.818 234 A HN 0.511 nan 8.150 nan 0.000 0.443 235 D N -0.298 120.060 120.400 -0.069 0.000 2.144 235 D HA -0.097 4.545 4.640 0.003 0.000 0.200 235 D C 1.942 178.230 176.300 -0.021 0.000 0.978 235 D CA 1.260 55.239 54.000 -0.036 0.000 0.833 235 D CB -0.241 40.533 40.800 -0.044 0.000 0.961 235 D HN 0.496 nan 8.370 nan 0.000 0.470 236 K N 0.191 120.573 120.400 -0.029 0.000 2.057 236 K HA -0.066 4.256 4.320 0.003 0.000 0.207 236 K C 2.273 178.868 176.600 -0.008 0.000 1.049 236 K CA 0.671 56.947 56.287 -0.018 0.000 0.931 236 K CB -0.064 32.422 32.500 -0.023 0.000 0.714 236 K HN 0.172 nan 8.250 nan 0.000 0.440 237 I N 1.002 121.565 120.570 -0.011 0.000 2.179 237 I HA -0.289 3.882 4.170 0.003 0.000 0.242 237 I C 2.539 178.663 176.117 0.013 0.000 1.088 237 I CA 1.180 62.477 61.300 -0.005 0.000 1.357 237 I CB -0.413 37.578 38.000 -0.015 0.000 1.051 237 I HN 0.152 nan 8.210 nan 0.000 0.409 238 A N 0.019 122.848 122.820 0.014 0.000 1.908 238 A HA -0.164 4.158 4.320 0.003 0.000 0.218 238 A C 1.226 178.838 177.584 0.046 0.000 1.181 238 A CA 1.356 53.414 52.037 0.034 0.000 0.627 238 A CB -0.599 18.422 19.000 0.035 0.000 0.818 238 A HN 0.305 nan 8.150 nan 0.000 0.445 242 K N 1.091 121.592 120.400 0.168 0.000 2.063 242 K HA -0.242 4.080 4.320 0.003 0.000 0.208 242 K C 1.883 178.539 176.600 0.094 0.000 1.048 242 K CA 2.136 58.501 56.287 0.131 0.000 0.928 242 K CB -0.066 32.484 32.500 0.084 0.000 0.713 242 K HN 0.173 nan 8.250 nan 0.000 0.442 243 Q N 0.691 120.526 119.800 0.058 0.000 2.079 243 Q HA -0.070 4.271 4.340 0.003 0.000 0.200 243 Q C 1.773 177.752 176.000 -0.035 0.000 0.974 243 Q CA 1.862 57.672 55.803 0.011 0.000 0.840 243 Q CB -0.135 28.601 28.738 -0.003 0.000 0.898 243 Q HN 0.295 nan 8.270 nan 0.000 0.430 244 A N -1.370 121.403 122.820 -0.079 0.000 1.970 244 A HA -0.024 4.298 4.320 0.003 0.000 0.216 244 A C 1.003 178.320 177.584 -0.446 0.000 1.170 244 A CA 1.064 52.907 52.037 -0.324 0.000 0.645 244 A CB -0.288 18.404 19.000 -0.512 0.000 0.816 244 A HN 0.522 nan 8.150 nan 0.000 0.447 245 Y N -1.946 118.393 120.300 0.065 0.000 2.453 245 Y HA 0.400 4.951 4.550 0.003 0.000 0.247 245 Y C 1.674 177.578 175.900 0.006 0.000 1.124 245 Y CA -0.067 58.057 58.100 0.040 0.000 1.243 245 Y CB 0.453 38.977 38.460 0.108 0.000 1.213 245 Y HN 0.384 nan 8.280 nan 0.000 0.523 246 G N 0.901 109.785 108.800 0.141 0.000 2.143 246 G HA2 -0.295 3.667 3.960 0.003 0.000 0.248 246 G HA3 -0.295 3.667 3.960 0.003 0.000 0.248 246 G C 0.156 175.111 174.900 0.093 0.000 0.991 246 G CA 0.345 45.495 45.100 0.084 0.000 0.689 246 G HN 0.239 nan 8.290 nan 0.000 0.522 247 T N 0.929 115.572 114.554 0.149 0.000 2.934 247 T HA 0.377 4.729 4.350 0.003 0.000 0.306 247 T C 1.759 176.518 174.700 0.099 0.000 1.042 247 T CA 1.094 63.277 62.100 0.138 0.000 1.145 247 T CB 1.124 70.129 68.868 0.227 0.000 0.982 247 T HN 0.871 nan 8.240 nan 0.000 0.544 248 T N -1.727 112.872 114.554 0.075 0.000 2.969 248 T HA 0.133 4.485 4.350 0.003 0.000 0.250 248 T C 0.467 175.203 174.700 0.060 0.000 1.021 248 T CA -0.269 61.867 62.100 0.059 0.000 1.003 248 T CB 0.268 69.160 68.868 0.041 0.000 1.040 248 T HN 0.445 nan 8.240 nan 0.000 0.492 249 D N 2.173 122.615 120.400 0.069 0.000 2.524 249 D HA 0.437 5.079 4.640 0.003 0.000 0.222 249 D C -0.972 175.377 176.300 0.083 0.000 1.142 249 D CA -0.271 53.768 54.000 0.065 0.000 0.973 249 D CB 0.451 41.286 40.800 0.059 0.000 1.025 249 D HN 0.156 nan 8.370 nan 0.000 0.519 250 V N 2.433 122.394 119.914 0.078 0.000 2.656 250 V HA 0.458 4.580 4.120 0.003 0.000 0.307 250 V C -0.357 175.791 176.094 0.090 0.000 1.051 250 V CA -0.979 61.374 62.300 0.089 0.000 0.893 250 V CB 2.011 33.886 31.823 0.087 0.000 0.999 250 V HN 0.579 nan 8.190 nan 0.000 0.426 251 C N 4.771 124.145 119.300 0.124 0.000 2.481 251 C HA 0.808 5.270 4.460 0.003 0.000 0.324 251 C C -0.670 174.481 174.990 0.268 0.000 1.170 251 C CA -0.179 58.939 59.018 0.166 0.000 1.361 251 C CB 0.967 28.783 27.740 0.125 0.000 1.977 251 C HN 0.737 nan 8.230 nan 0.000 0.459 252 V N 7.218 127.276 119.914 0.240 0.000 2.459 252 V HA 0.696 4.818 4.120 0.003 0.000 0.295 252 V C -0.629 175.652 176.094 0.310 0.000 1.029 252 V CA -0.138 62.285 62.300 0.204 0.000 0.874 252 V CB 1.249 33.144 31.823 0.120 0.000 0.985 252 V HN 0.889 nan 8.190 nan 0.000 0.438 253 Y N 2.079 122.447 120.300 0.115 0.000 2.689 253 Y HA 0.666 5.218 4.550 0.003 0.000 0.333 253 Y C -0.687 175.139 175.900 -0.123 0.000 1.208 253 Y CA -1.876 56.251 58.100 0.045 0.000 1.055 253 Y CB 1.102 39.567 38.460 0.008 0.000 1.304 253 Y HN 0.398 nan 8.280 nan 0.000 0.455 254 K N 1.643 121.987 120.400 -0.093 0.000 2.270 254 K HA 0.648 4.970 4.320 0.003 0.000 0.276 254 K C -0.049 176.442 176.600 -0.183 0.000 1.023 254 K CA -0.202 55.858 56.287 -0.379 0.000 0.955 254 K CB 1.160 33.559 32.500 -0.168 0.000 0.975 254 K HN 0.843 nan 8.250 nan 0.000 0.471 255 A N 2.212 124.874 122.820 -0.265 0.000 2.466 255 A HA 0.335 4.657 4.320 0.003 0.000 0.238 255 A C 0.640 178.219 177.584 -0.009 0.000 1.074 255 A CA 0.177 52.158 52.037 -0.094 0.000 0.774 255 A CB 0.190 19.135 19.000 -0.091 0.000 1.015 255 A HN 0.817 nan 8.150 nan 0.000 0.498 256 G N -0.000 108.828 108.800 0.047 0.000 2.535 256 G HA2 0.421 4.383 3.960 0.003 0.000 0.282 256 G HA3 0.421 4.383 3.960 0.003 0.000 0.282 256 G C 1.113 176.041 174.900 0.047 0.000 1.350 256 G CA 0.077 45.211 45.100 0.057 0.000 1.039 256 G HN 1.136 nan 8.290 nan 0.000 0.509 257 G N -0.955 107.873 108.800 0.047 0.000 2.421 257 G HA2 -0.169 3.792 3.960 0.003 0.000 0.216 257 G HA3 -0.169 3.792 3.960 0.003 0.000 0.216 257 G C 1.585 176.518 174.900 0.054 0.000 1.171 257 G CA 0.937 46.056 45.100 0.032 0.000 0.775 257 G HN 0.384 nan 8.290 nan 0.000 0.543 258 L N 0.714 121.987 121.223 0.083 0.000 1.994 258 L HA -0.063 4.279 4.340 0.003 0.000 0.208 258 L C 2.788 179.789 176.870 0.218 0.000 1.071 258 L CA 1.880 56.809 54.840 0.147 0.000 0.745 258 L CB -1.146 41.010 42.059 0.162 0.000 0.892 258 L HN 0.295 nan 8.230 nan 0.000 0.431 259 C N -0.305 119.093 119.300 0.163 0.000 2.422 259 C HA -0.092 4.370 4.460 0.003 0.000 0.279 259 C C 3.001 178.053 174.990 0.103 0.000 1.305 259 C CA 1.031 60.138 59.018 0.148 0.000 1.757 259 C CB -0.834 26.963 27.740 0.094 0.000 1.962 259 C HN 0.596 nan 8.230 nan 0.000 0.499 260 S N -0.442 115.297 115.700 0.065 0.000 2.383 260 S HA -0.175 4.297 4.470 0.003 0.000 0.227 260 S C 1.567 176.171 174.600 0.006 0.000 1.026 260 S CA 1.301 59.514 58.200 0.021 0.000 0.981 260 S CB -0.506 62.696 63.200 0.002 0.000 0.818 260 S HN 0.751 nan 8.310 nan 0.000 0.472 261 Y N 0.876 121.108 120.300 -0.114 0.000 2.145 261 Y HA -0.201 4.351 4.550 0.003 0.000 0.286 261 Y C 1.899 177.665 175.900 -0.224 0.000 1.145 261 Y CA 1.495 59.453 58.100 -0.236 0.000 1.148 261 Y CB -0.409 37.827 38.460 -0.374 0.000 0.981 261 Y HN 0.219 nan 8.280 nan 0.000 0.507 262 Y N -0.866 119.411 120.300 -0.038 0.000 2.397 262 Y HA 0.156 4.708 4.550 0.003 0.000 0.292 262 Y C 2.484 178.327 175.900 -0.094 0.000 1.115 262 Y CA 0.770 58.808 58.100 -0.104 0.000 1.208 262 Y CB -0.766 37.724 38.460 0.050 0.000 1.046 262 Y HN 0.208 nan 8.280 nan 0.000 0.552 263 A N -0.493 122.382 122.820 0.092 0.000 2.016 263 A HA 0.039 4.361 4.320 0.003 0.000 0.217 263 A C 0.423 178.003 177.584 -0.007 0.000 1.162 263 A CA 0.692 52.752 52.037 0.040 0.000 0.662 263 A CB -0.263 18.759 19.000 0.038 0.000 0.812 263 A HN 0.444 nan 8.150 nan 0.000 0.450 264 E N -2.206 117.966 120.200 -0.047 0.000 9.129 264 E HA -0.180 4.172 4.350 0.003 0.000 0.468 264 E C -0.264 176.315 176.600 -0.034 0.000 1.365 264 E CA 0.118 56.476 56.400 -0.071 0.000 2.372 264 E CB -0.292 29.359 29.700 -0.082 0.000 1.025 264 E HN 0.594 nan 8.360 nan 0.000 0.292 265 R N 0.263 120.740 120.500 -0.038 0.000 2.537 265 R HA 0.127 4.469 4.340 0.003 0.000 0.281 265 R C 1.321 177.621 176.300 -0.000 0.000 0.988 265 R CA 2.024 58.117 56.100 -0.013 0.000 1.077 265 R CB -0.139 30.148 30.300 -0.022 0.000 0.932 265 R HN 0.747 nan 8.270 nan 0.000 0.409 266 G N 2.065 110.877 108.800 0.021 0.000 2.234 266 G HA2 -0.239 3.723 3.960 0.003 0.000 0.235 266 G HA3 -0.239 3.723 3.960 0.003 0.000 0.235 266 G C 0.392 175.307 174.900 0.024 0.000 0.997 266 G CA -0.219 44.893 45.100 0.020 0.000 0.623 266 G HN 0.945 nan 8.290 nan 0.000 0.514 267 G N 0.298 109.112 108.800 0.024 0.000 2.483 267 G HA2 0.648 4.610 3.960 0.003 0.000 0.248 267 G HA3 0.648 4.610 3.960 0.003 0.000 0.248 267 G C -0.107 174.814 174.900 0.034 0.000 1.248 267 G CA 0.407 45.520 45.100 0.022 0.000 0.838 267 G HN 1.572 nan 8.290 nan 0.000 0.566 268 I N -1.096 119.490 120.570 0.026 0.000 2.647 268 I HA 0.740 4.912 4.170 0.003 0.000 0.295 268 I C -0.712 175.413 176.117 0.012 0.000 1.078 268 I CA -1.328 59.986 61.300 0.023 0.000 1.048 268 I CB 2.234 40.248 38.000 0.022 0.000 1.239 268 I HN 0.372 nan 8.210 nan 0.000 0.421 269 I N 5.924 126.489 120.570 -0.009 0.000 2.545 269 I HA 0.628 4.800 4.170 0.003 0.000 0.292 269 I C -1.172 174.937 176.117 -0.013 0.000 1.040 269 I CA -0.923 60.376 61.300 -0.003 0.000 1.068 269 I CB 2.027 40.022 38.000 -0.009 0.000 1.251 269 I HN 0.692 nan 8.210 nan 0.000 0.424 270 L N 3.225 124.460 121.223 0.019 0.000 2.388 270 L HA 0.890 5.232 4.340 0.003 0.000 0.264 270 L C -0.654 176.227 176.870 0.019 0.000 0.998 270 L CA -0.320 54.531 54.840 0.018 0.000 0.817 270 L CB 2.063 44.134 42.059 0.019 0.000 1.338 270 L HN 0.527 nan 8.230 nan 0.000 0.414 271 S N 0.977 116.684 115.700 0.011 0.000 2.548 271 S HA 0.945 5.417 4.470 0.003 0.000 0.286 271 S C -0.780 173.813 174.600 -0.013 0.000 1.098 271 S CA -0.138 58.056 58.200 -0.010 0.000 0.930 271 S CB 1.097 64.299 63.200 0.003 0.000 1.070 271 S HN 1.417 nan 8.310 nan 0.000 0.480 272 C N 1.934 121.216 119.300 -0.030 0.000 3.173 272 C HA 0.720 5.182 4.460 0.003 0.000 0.310 272 C C -0.626 174.382 174.990 0.030 0.000 1.306 272 C CA -0.962 58.053 59.018 -0.005 0.000 1.426 272 C CB 0.471 28.114 27.740 -0.162 0.000 1.800 272 C HN 0.901 nan 8.230 nan 0.000 0.470 273 E N 1.554 121.808 120.200 0.090 0.000 2.338 273 E HA 0.507 4.859 4.350 0.003 0.000 0.272 273 E C 0.465 177.119 176.600 0.091 0.000 1.029 273 E CA 0.232 56.641 56.400 0.015 0.000 0.872 273 E CB 1.304 31.019 29.700 0.025 0.000 1.015 273 E HN 0.877 nan 8.360 nan 0.000 0.417 274 T N -0.644 113.906 114.554 -0.007 0.000 2.927 274 T HA 0.388 4.740 4.350 0.003 0.000 0.286 274 T C 0.128 174.798 174.700 -0.050 0.000 1.040 274 T CA -1.194 60.913 62.100 0.011 0.000 1.010 274 T CB 1.268 70.147 68.868 0.018 0.000 1.177 274 T HN 0.461 nan 8.240 nan 0.000 0.546 275 K N 0.000 120.373 120.400 -0.046 0.000 2.780 275 K HA 0.000 4.322 4.320 0.003 0.000 0.191 275 K CA 0.000 56.259 56.287 -0.047 0.000 0.838 275 K CB 0.000 32.478 32.500 -0.037 0.000 1.064 275 K HN 0.000 nan 8.250 nan 0.000 0.543