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 1xgt_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVQLQESGPS LVKPSQTLSL TcSVTGDSVT SDLWSWIRKF PGNKLEYMGY DATA SEQUENCE ISYSGSTYYH PSLKSRISIT RDTSKNQYYL QLNSVTTEDT ATYYcASWGG DATA SEQUENCE DVWGAGTTVT VSSAKTTAPS VYPLAPVCGD TTGSSVTLGc LVKGYFPEPV DATA SEQUENCE TLTWNSGSLS SGVHTFPAVL QSDLYTLSSS VTVTSSTWPS QSITcNVAHP DATA SEQUENCE ASSTKVDKKI 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.637 176.600 0.061 0.000 1.382 1 E CA 0.000 56.429 56.400 0.048 0.000 0.976 1 E CB 0.000 29.725 29.700 0.042 0.000 0.812 2 V N 4.068 124.032 119.914 0.082 0.000 2.655 2 V HA 0.260 4.380 4.120 0.000 0.000 0.300 2 V C -0.663 175.493 176.094 0.104 0.000 1.044 2 V CA 0.864 63.230 62.300 0.110 0.000 1.095 2 V CB 1.161 33.089 31.823 0.176 0.000 0.952 2 V HN 0.709 nan 8.190 nan 0.000 0.485 3 Q N 4.891 124.740 119.800 0.082 0.000 2.389 3 Q HA 0.584 4.924 4.340 0.000 0.000 0.277 3 Q C -1.856 174.166 176.000 0.036 0.000 1.082 3 Q CA -0.887 54.958 55.803 0.070 0.000 0.810 3 Q CB 2.419 31.188 28.738 0.050 0.000 1.374 3 Q HN 0.572 nan 8.270 nan 0.000 0.422 4 L N 1.563 122.813 121.223 0.044 0.000 2.341 4 L HA 0.571 4.911 4.340 0.000 0.000 0.267 4 L C -0.964 175.907 176.870 0.001 0.000 1.009 4 L CA -0.463 54.371 54.840 -0.010 0.000 0.819 4 L CB 1.886 43.950 42.059 0.009 0.000 1.323 4 L HN 0.554 nan 8.230 nan 0.000 0.425 5 Q N 1.069 120.842 119.800 -0.044 0.000 2.268 5 Q HA 0.487 4.827 4.340 0.000 0.000 0.266 5 Q C -1.574 174.412 176.000 -0.024 0.000 1.006 5 Q CA -0.504 55.293 55.803 -0.010 0.000 0.824 5 Q CB 1.751 30.484 28.738 -0.009 0.000 1.306 5 Q HN 0.529 nan 8.270 nan 0.000 0.424 6 E N 0.957 121.175 120.200 0.030 0.000 2.266 6 E HA 0.736 5.086 4.350 0.000 0.000 0.277 6 E C -0.919 175.709 176.600 0.048 0.000 1.018 6 E CA -0.270 56.175 56.400 0.076 0.000 0.840 6 E CB 1.481 31.274 29.700 0.156 0.000 1.082 6 E HN 0.563 nan 8.360 nan 0.000 0.395 7 S N 0.655 116.383 115.700 0.046 0.000 2.541 7 S HA 0.925 5.395 4.470 0.000 0.000 0.271 7 S C -0.189 174.411 174.600 0.001 0.000 1.133 7 S CA -0.411 57.799 58.200 0.016 0.000 0.876 7 S CB 1.944 65.152 63.200 0.013 0.000 1.105 7 S HN 0.833 nan 8.310 nan 0.000 0.470 8 G N 0.856 109.641 108.800 -0.025 0.000 2.336 8 G HA2 0.474 4.434 3.960 0.000 0.000 0.300 8 G HA3 0.474 4.434 3.960 0.000 0.000 0.300 8 G C -3.539 171.323 174.900 -0.064 0.000 1.375 8 G CA -0.848 44.221 45.100 -0.051 0.000 0.885 8 G HN 0.721 nan 8.290 nan 0.000 0.599 9 P HA 0.192 nan 4.420 nan 0.000 0.261 9 P C 1.021 178.278 177.300 -0.071 0.000 1.183 9 P CA 0.492 63.555 63.100 -0.063 0.000 0.761 9 P CB 0.995 32.657 31.700 -0.064 0.000 0.785 10 S N 2.466 118.136 115.700 -0.049 0.000 2.528 10 S HA 0.088 4.558 4.470 0.000 0.000 0.219 10 S C 0.415 175.005 174.600 -0.017 0.000 0.985 10 S CA 0.010 58.184 58.200 -0.043 0.000 0.914 10 S CB -0.186 62.988 63.200 -0.043 0.000 0.776 10 S HN 0.334 nan 8.310 nan 0.000 0.526 11 L N 1.562 122.784 121.223 -0.002 0.000 2.410 11 L HA 0.746 5.086 4.340 0.000 0.000 0.270 11 L C -1.387 175.502 176.870 0.032 0.000 0.983 11 L CA -0.719 54.152 54.840 0.050 0.000 0.822 11 L CB 2.173 44.289 42.059 0.096 0.000 1.285 11 L HN 0.024 nan 8.230 nan 0.000 0.409 12 V N 4.285 124.223 119.914 0.039 0.000 2.789 12 V HA 0.523 4.643 4.120 0.000 0.000 0.311 12 V C -0.340 175.772 176.094 0.031 0.000 1.073 12 V CA -0.980 61.326 62.300 0.011 0.000 0.921 12 V CB 2.150 33.956 31.823 -0.028 0.000 1.009 12 V HN 0.682 nan 8.190 nan 0.000 0.426 13 K N 3.670 124.079 120.400 0.015 0.000 2.118 13 K HA 0.450 4.770 4.320 0.000 0.000 0.264 13 K C -2.626 173.973 176.600 -0.001 0.000 1.000 13 K CA -1.624 54.668 56.287 0.009 0.000 0.929 13 K CB 0.857 33.357 32.500 -0.000 0.000 1.021 13 K HN 0.360 nan 8.250 nan 0.000 0.463 14 P HA -0.152 nan 4.420 nan 0.000 0.265 14 P C 0.164 177.457 177.300 -0.012 0.000 1.187 14 P CA 0.849 63.944 63.100 -0.007 0.000 0.766 14 P CB 0.630 32.321 31.700 -0.015 0.000 0.820 15 S N -0.254 115.440 115.700 -0.011 0.000 2.261 15 S HA -0.206 4.264 4.470 0.000 0.000 0.247 15 S C 0.623 175.212 174.600 -0.018 0.000 1.195 15 S CA 0.778 58.969 58.200 -0.014 0.000 1.464 15 S CB -1.742 61.449 63.200 -0.015 0.000 1.835 15 S HN 0.468 nan 8.310 nan 0.000 0.598 16 Q N 1.702 121.490 119.800 -0.020 0.000 2.247 16 Q HA 0.606 4.946 4.340 0.000 0.000 0.184 16 Q C 0.142 176.119 176.000 -0.037 0.000 1.067 16 Q CA 0.376 56.162 55.803 -0.027 0.000 1.115 16 Q CB 0.195 28.918 28.738 -0.026 0.000 1.147 16 Q HN 0.555 nan 8.270 nan 0.000 0.599 17 T N 1.133 115.658 114.554 -0.050 0.000 2.829 17 T HA 0.511 4.861 4.350 0.000 0.000 0.282 17 T C -0.332 174.312 174.700 -0.093 0.000 0.990 17 T CA -0.554 61.505 62.100 -0.069 0.000 1.028 17 T CB 0.619 69.444 68.868 -0.072 0.000 0.951 17 T HN 0.325 nan 8.240 nan 0.000 0.460 18 L N 2.678 123.826 121.223 -0.125 0.000 2.289 18 L HA 0.646 4.986 4.340 0.000 0.000 0.285 18 L C -0.550 176.184 176.870 -0.226 0.000 1.049 18 L CA -0.115 54.613 54.840 -0.187 0.000 0.804 18 L CB 0.918 42.834 42.059 -0.238 0.000 1.195 18 L HN 0.580 nan 8.230 nan 0.000 0.428 19 S N 5.981 121.546 115.700 -0.225 0.000 2.557 19 S HA 0.714 5.184 4.470 0.000 0.000 0.291 19 S C -0.820 173.636 174.600 -0.239 0.000 1.116 19 S CA -0.563 57.508 58.200 -0.216 0.000 0.992 19 S CB 1.727 64.842 63.200 -0.142 0.000 1.028 19 S HN 0.522 nan 8.310 nan 0.000 0.484 20 L N 1.805 122.856 121.223 -0.287 0.000 2.393 20 L HA 0.661 5.001 4.340 0.000 0.000 0.260 20 L C -0.621 176.224 176.870 -0.042 0.000 1.002 20 L CA -0.595 54.096 54.840 -0.248 0.000 0.818 20 L CB 2.734 44.497 42.059 -0.493 0.000 1.369 20 L HN 0.528 nan 8.230 nan 0.000 0.412 21 T N 0.358 114.978 114.554 0.111 0.000 2.841 21 T HA 0.316 4.666 4.350 0.000 0.000 0.283 21 T C -1.207 173.537 174.700 0.073 0.000 1.000 21 T CA -0.333 61.863 62.100 0.161 0.000 0.977 21 T CB 1.740 70.717 68.868 0.181 0.000 0.979 21 T HN 0.569 nan 8.240 nan 0.000 0.446 22 c N 3.385 121.849 118.600 -0.227 0.000 2.301 22 c HA 0.673 5.243 4.570 0.000 0.000 0.323 22 c C 0.152 173.978 174.090 -0.442 0.000 1.265 22 c CA -0.437 55.609 56.329 -0.472 0.000 1.503 22 c CB -0.685 41.082 42.510 -1.239 0.000 2.195 22 c HN 0.893 nan 8.230 nan 0.000 0.477 23 S N 4.318 119.865 115.700 -0.255 0.000 2.438 23 S HA 0.467 4.937 4.470 0.000 0.000 0.293 23 S C -0.301 174.176 174.600 -0.204 0.000 1.141 23 S CA -0.464 57.617 58.200 -0.199 0.000 1.080 23 S CB 1.183 64.320 63.200 -0.105 0.000 0.978 23 S HN 0.659 nan 8.310 nan 0.000 0.479 24 V N 4.346 124.115 119.914 -0.240 0.000 2.383 24 V HA 0.538 4.658 4.120 0.000 0.000 0.275 24 V C 0.556 176.579 176.094 -0.117 0.000 1.036 24 V CA -0.598 61.553 62.300 -0.249 0.000 0.889 24 V CB 0.905 32.460 31.823 -0.446 0.000 0.985 24 V HN 0.996 nan 8.190 nan 0.000 0.459 25 T N 0.834 115.353 114.554 -0.058 0.000 2.908 25 T HA 0.749 5.099 4.350 0.000 0.000 0.290 25 T C 0.822 175.532 174.700 0.017 0.000 1.034 25 T CA 0.143 62.233 62.100 -0.016 0.000 1.010 25 T CB 1.902 70.764 68.868 -0.009 0.000 1.068 25 T HN 1.476 nan 8.240 nan 0.000 0.481 26 G N 1.070 109.885 108.800 0.025 0.000 2.317 26 G HA2 -0.154 3.806 3.960 0.000 0.000 0.227 26 G HA3 -0.154 3.806 3.960 0.000 0.000 0.227 26 G C -0.151 174.781 174.900 0.054 0.000 1.042 26 G CA 0.453 45.577 45.100 0.041 0.000 0.623 26 G HN 1.014 nan 8.290 nan 0.000 0.509 27 D N -0.901 119.539 120.400 0.068 0.000 2.677 27 D HA 0.599 5.239 4.640 0.000 0.000 0.298 27 D C -0.430 175.924 176.300 0.091 0.000 1.250 27 D CA 0.478 54.533 54.000 0.092 0.000 0.888 27 D CB 1.318 42.203 40.800 0.142 0.000 1.397 27 D HN 0.258 nan 8.370 nan 0.000 0.461 28 S N -0.322 115.447 115.700 0.115 0.000 2.586 28 S HA 0.203 4.673 4.470 0.000 0.000 0.274 28 S C 1.124 175.837 174.600 0.187 0.000 1.281 28 S CA -0.424 57.841 58.200 0.108 0.000 1.035 28 S CB 1.275 64.532 63.200 0.096 0.000 0.962 28 S HN 0.272 nan 8.310 nan 0.000 0.512 29 V N 4.470 124.435 119.914 0.086 0.000 2.913 29 V HA -0.056 4.064 4.120 0.000 0.000 0.260 29 V C 2.140 178.452 176.094 0.363 0.000 1.098 29 V CA 2.441 64.779 62.300 0.064 0.000 1.121 29 V CB -0.910 30.838 31.823 -0.126 0.000 0.714 29 V HN 1.078 nan 8.190 nan 0.000 0.487 30 T N -2.695 112.004 114.554 0.242 0.000 3.129 30 T HA 0.008 4.358 4.350 0.000 0.000 0.251 30 T C 1.417 176.238 174.700 0.203 0.000 1.117 30 T CA 0.759 62.991 62.100 0.220 0.000 1.034 30 T CB -0.186 68.765 68.868 0.139 0.000 0.968 30 T HN 0.640 nan 8.240 nan 0.000 0.526 31 S N -0.137 115.700 115.700 0.229 0.000 2.614 31 S HA 0.343 4.813 4.470 0.000 0.000 0.230 31 S C -0.209 174.383 174.600 -0.014 0.000 0.952 31 S CA -0.566 57.700 58.200 0.110 0.000 0.949 31 S CB -0.186 63.084 63.200 0.116 0.000 0.786 31 S HN 0.476 nan 8.310 nan 0.000 0.478 32 D N -0.703 119.641 120.400 -0.093 0.000 2.808 32 D HA 0.385 5.025 4.640 0.000 0.000 0.294 32 D C -1.797 174.057 176.300 -0.744 0.000 1.278 32 D CA -0.600 53.087 54.000 -0.523 0.000 0.756 32 D CB 0.685 40.890 40.800 -0.992 0.000 1.271 32 D HN 0.103 nan 8.370 nan 0.000 0.425 33 L N 0.919 121.702 121.223 -0.733 0.000 2.357 33 L HA 0.613 4.953 4.340 0.000 0.000 0.273 33 L C -0.540 175.852 176.870 -0.796 0.000 1.080 33 L CA -0.008 54.506 54.840 -0.545 0.000 0.803 33 L CB 0.882 42.656 42.059 -0.475 0.000 1.174 33 L HN 0.310 nan 8.230 nan 0.000 0.443 34 W N 0.779 121.956 121.300 -0.205 0.000 2.844 34 W HA 0.737 5.398 4.660 0.000 0.000 0.340 34 W C -0.287 176.105 176.519 -0.212 0.000 1.093 34 W CA -0.561 56.532 57.345 -0.421 0.000 1.212 34 W CB 1.930 30.626 29.460 -1.274 0.000 1.422 34 W HN 0.528 nan 8.180 nan 0.000 0.515 35 S N 0.110 115.848 115.700 0.065 0.000 2.667 35 S HA 0.750 5.220 4.470 0.000 0.000 0.292 35 S C -1.799 172.728 174.600 -0.122 0.000 1.126 35 S CA -0.972 57.276 58.200 0.081 0.000 0.881 35 S CB 1.552 64.746 63.200 -0.009 0.000 1.132 35 S HN 0.489 nan 8.310 nan 0.000 0.492 36 W N 0.449 121.816 121.300 0.112 0.000 2.600 36 W HA 0.734 5.394 4.660 0.000 0.000 0.325 36 W C -0.871 175.595 176.519 -0.089 0.000 1.034 36 W CA -0.586 56.810 57.345 0.086 0.000 1.226 36 W CB 1.512 31.083 29.460 0.185 0.000 1.379 36 W HN 0.547 nan 8.180 nan 0.000 0.466 37 I N 4.473 125.152 120.570 0.181 0.000 2.582 37 I HA 0.506 4.676 4.170 0.000 0.000 0.292 37 I C -0.192 176.006 176.117 0.135 0.000 1.066 37 I CA -1.310 60.028 61.300 0.062 0.000 1.053 37 I CB 1.816 39.821 38.000 0.008 0.000 1.241 37 I HN 0.368 nan 8.210 nan 0.000 0.421 38 R N 4.499 124.935 120.500 -0.107 0.000 2.740 38 R HA 0.662 5.002 4.340 0.000 0.000 0.282 38 R C -1.337 174.712 176.300 -0.417 0.000 0.969 38 R CA -1.031 54.793 56.100 -0.460 0.000 0.918 38 R CB 2.361 32.057 30.300 -1.006 0.000 1.175 38 R HN 0.506 nan 8.270 nan 0.000 0.464 39 K N 3.081 123.257 120.400 -0.373 0.000 2.483 39 K HA 0.297 4.617 4.320 0.000 0.000 0.256 39 K C -1.294 175.145 176.600 -0.269 0.000 0.961 39 K CA -0.581 55.584 56.287 -0.203 0.000 0.873 39 K CB 0.779 33.339 32.500 0.101 0.000 1.107 39 K HN 0.378 nan 8.250 nan 0.000 0.432 40 F N 3.585 123.533 119.950 -0.003 0.000 2.375 40 F HA 0.340 4.867 4.527 0.000 0.000 0.313 40 F C -1.615 174.201 175.800 0.027 0.000 1.176 40 F CA -2.174 55.827 58.000 0.001 0.000 1.142 40 F CB -0.031 38.970 39.000 0.002 0.000 1.275 40 F HN 0.448 nan 8.300 nan 0.000 0.544 41 P HA 0.220 nan 4.420 nan 0.000 0.269 41 P C 0.215 177.597 177.300 0.137 0.000 1.209 41 P CA 0.749 63.941 63.100 0.155 0.000 0.776 41 P CB 0.524 32.303 31.700 0.132 0.000 0.876 42 G N 2.189 111.050 108.800 0.102 0.000 2.132 42 G HA2 -0.283 3.677 3.960 0.000 0.000 0.228 42 G HA3 -0.283 3.677 3.960 0.000 0.000 0.228 42 G C 0.235 175.187 174.900 0.086 0.000 1.000 42 G CA 0.026 45.177 45.100 0.084 0.000 0.693 42 G HN 0.720 nan 8.290 nan 0.000 0.515 43 N N -0.992 117.762 118.700 0.089 0.000 2.725 43 N HA -0.171 4.569 4.740 0.000 0.000 0.251 43 N C -0.150 175.417 175.510 0.095 0.000 1.031 43 N CA 1.160 54.256 53.050 0.077 0.000 0.720 43 N CB -0.099 38.419 38.487 0.051 0.000 0.930 43 N HN 0.385 nan 8.380 nan 0.000 0.543 44 K N 1.265 121.752 120.400 0.145 0.000 2.316 44 K HA 0.396 4.716 4.320 0.000 0.000 0.267 44 K C -0.058 176.650 176.600 0.181 0.000 1.025 44 K CA -0.333 56.069 56.287 0.192 0.000 0.896 44 K CB 1.230 33.895 32.500 0.275 0.000 1.124 44 K HN 0.203 nan 8.250 nan 0.000 0.451 45 L N 1.803 123.106 121.223 0.133 0.000 2.307 45 L HA 0.369 4.709 4.340 0.000 0.000 0.282 45 L C 0.342 177.294 176.870 0.137 0.000 1.051 45 L CA -0.386 54.510 54.840 0.093 0.000 0.804 45 L CB 1.181 43.302 42.059 0.103 0.000 1.197 45 L HN 0.542 nan 8.230 nan 0.000 0.431 46 E N 2.109 122.352 120.200 0.071 0.000 2.241 46 E HA 0.177 4.527 4.350 0.000 0.000 0.263 46 E C -1.712 174.997 176.600 0.182 0.000 0.882 46 E CA -0.719 55.767 56.400 0.144 0.000 0.769 46 E CB 1.460 31.227 29.700 0.112 0.000 1.185 46 E HN 0.461 nan 8.360 nan 0.000 0.415 47 Y N 6.035 126.463 120.300 0.214 0.000 2.600 47 Y HA 0.118 4.668 4.550 0.000 0.000 0.351 47 Y C 1.143 177.243 175.900 0.334 0.000 1.042 47 Y CA 0.058 58.310 58.100 0.253 0.000 1.333 47 Y CB 0.448 39.050 38.460 0.236 0.000 1.172 47 Y HN 0.721 nan 8.280 nan 0.000 0.517 48 M N 3.267 123.048 119.600 0.301 0.000 2.159 48 M HA 0.048 4.528 4.480 0.000 0.000 0.263 48 M C 1.091 177.692 176.300 0.501 0.000 1.063 48 M CA 1.544 57.056 55.300 0.354 0.000 1.110 48 M CB -0.166 32.599 32.600 0.275 0.000 1.374 48 M HN 0.788 nan 8.290 nan 0.000 0.411 49 G N -0.949 108.190 108.800 0.565 0.000 2.337 49 G HA2 0.346 4.306 3.960 0.000 0.000 0.298 49 G HA3 0.346 4.306 3.960 0.000 0.000 0.298 49 G C -2.188 173.112 174.900 0.667 0.000 1.335 49 G CA -0.844 44.631 45.100 0.626 0.000 0.875 49 G HN 0.323 nan 8.290 nan 0.000 0.579 50 Y N -1.504 119.102 120.300 0.510 0.000 2.597 50 Y HA 0.856 5.406 4.550 0.000 0.000 0.340 50 Y C -1.065 175.003 175.900 0.281 0.000 1.097 50 Y CA -1.774 56.566 58.100 0.400 0.000 1.037 50 Y CB 1.755 40.484 38.460 0.449 0.000 1.305 50 Y HN 0.821 nan 8.280 nan 0.000 0.463 51 I N 2.388 123.209 120.570 0.419 0.000 2.465 51 I HA 0.521 4.691 4.170 0.000 0.000 0.291 51 I C -0.122 176.099 176.117 0.173 0.000 1.014 51 I CA -0.412 61.022 61.300 0.223 0.000 1.093 51 I CB 1.763 39.883 38.000 0.200 0.000 1.267 51 I HN 0.909 nan 8.210 nan 0.000 0.431 52 S N 4.660 120.383 115.700 0.038 0.000 2.633 52 S HA 0.105 4.575 4.470 0.000 0.000 0.257 52 S C 0.979 175.434 174.600 -0.241 0.000 1.265 52 S CA 0.219 58.289 58.200 -0.216 0.000 0.980 52 S CB 0.426 63.319 63.200 -0.512 0.000 1.017 52 S HN 0.603 nan 8.310 nan 0.000 0.577 53 Y N 0.008 120.282 120.300 -0.044 0.000 2.439 53 Y HA 0.117 4.667 4.550 0.000 0.000 0.292 53 Y C 2.379 178.288 175.900 0.015 0.000 1.130 53 Y CA 0.802 58.891 58.100 -0.019 0.000 1.254 53 Y CB -0.961 37.455 38.460 -0.073 0.000 1.000 53 Y HN 0.496 nan 8.280 nan 0.000 0.554 54 S N -0.740 114.749 115.700 -0.352 0.000 2.458 54 S HA 0.383 4.853 4.470 0.000 0.000 0.223 54 S C 1.817 176.379 174.600 -0.064 0.000 1.019 54 S CA 0.444 58.581 58.200 -0.105 0.000 0.937 54 S CB -0.116 62.969 63.200 -0.191 0.000 0.788 54 S HN 0.889 nan 8.310 nan 0.000 0.511 55 G N 1.132 109.876 108.800 -0.094 0.000 2.211 55 G HA2 -0.193 3.767 3.960 0.000 0.000 0.201 55 G HA3 -0.193 3.767 3.960 0.000 0.000 0.201 55 G C 0.208 175.073 174.900 -0.058 0.000 0.997 55 G CA 0.026 45.112 45.100 -0.023 0.000 0.652 55 G HN 1.226 nan 8.290 nan 0.000 0.500 56 S N 0.229 115.848 115.700 -0.134 0.000 2.614 56 S HA 0.758 5.228 4.470 0.000 0.000 0.265 56 S C 0.292 174.762 174.600 -0.217 0.000 1.303 56 S CA 0.919 59.008 58.200 -0.186 0.000 1.000 56 S CB 1.833 64.900 63.200 -0.223 0.000 0.935 56 S HN 1.756 nan 8.310 nan 0.000 0.551 57 T N -1.803 112.517 114.554 -0.390 0.000 2.841 57 T HA 0.651 5.001 4.350 0.000 0.000 0.296 57 T C -1.770 172.382 174.700 -0.913 0.000 1.166 57 T CA -0.717 61.076 62.100 -0.513 0.000 1.007 57 T CB 0.861 69.415 68.868 -0.523 0.000 1.253 57 T HN 0.637 nan 8.240 nan 0.000 0.511 58 Y N 0.109 119.956 120.300 -0.755 0.000 2.386 58 Y HA 0.629 5.179 4.550 0.000 0.000 0.334 58 Y C -1.323 174.355 175.900 -0.370 0.000 1.002 58 Y CA -0.946 56.774 58.100 -0.633 0.000 1.068 58 Y CB 1.878 39.875 38.460 -0.773 0.000 1.203 58 Y HN 0.655 nan 8.280 nan 0.000 0.443 59 Y N 0.878 121.238 120.300 0.099 0.000 2.429 59 Y HA 0.299 4.849 4.550 0.000 0.000 0.342 59 Y C 0.087 176.108 175.900 0.201 0.000 1.004 59 Y CA -1.853 56.343 58.100 0.161 0.000 1.075 59 Y CB 0.917 39.449 38.460 0.120 0.000 1.214 59 Y HN 0.626 nan 8.280 nan 0.000 0.455 60 H N 5.500 124.778 119.070 0.347 0.000 2.964 60 H HA 0.043 4.599 4.556 0.000 0.000 0.328 60 H C -1.447 174.004 175.328 0.205 0.000 1.030 60 H CA -1.002 55.199 56.048 0.255 0.000 1.445 60 H CB 1.134 31.047 29.762 0.252 0.000 1.449 60 H HN 0.374 nan 8.280 nan 0.000 0.581 61 P HA -0.208 nan 4.420 nan 0.000 0.216 61 P C 1.180 178.655 177.300 0.292 0.000 1.153 61 P CA 1.476 64.704 63.100 0.214 0.000 0.858 61 P CB 0.211 31.971 31.700 0.100 0.000 0.789 62 S N -0.817 115.182 115.700 0.498 0.000 2.465 62 S HA -0.071 4.400 4.470 0.000 0.000 0.241 62 S C 1.631 176.328 174.600 0.162 0.000 1.000 62 S CA 0.884 59.243 58.200 0.264 0.000 0.964 62 S CB -0.444 62.849 63.200 0.155 0.000 0.763 62 S HN 0.069 nan 8.310 nan 0.000 0.512 63 L N 0.041 121.387 121.223 0.205 0.000 2.749 63 L HA 0.356 4.696 4.340 0.000 0.000 0.242 63 L C 0.537 177.465 176.870 0.097 0.000 1.103 63 L CA 0.300 55.213 54.840 0.122 0.000 0.906 63 L CB -0.413 41.719 42.059 0.122 0.000 1.228 63 L HN -0.073 nan 8.230 nan 0.000 0.517 64 K N 0.372 120.867 120.400 0.159 0.000 2.253 64 K HA 0.124 4.444 4.320 0.000 0.000 0.273 64 K C 0.892 177.543 176.600 0.084 0.000 1.118 64 K CA 1.053 57.428 56.287 0.146 0.000 1.100 64 K CB -0.202 32.408 32.500 0.184 0.000 0.932 64 K HN 0.164 nan 8.250 nan 0.000 0.433 65 S N 3.079 118.801 115.700 0.036 0.000 2.835 65 S HA 0.005 4.475 4.470 0.000 0.000 0.085 65 S C 0.589 175.180 174.600 -0.014 0.000 0.622 65 S CA 0.041 58.253 58.200 0.020 0.000 1.515 65 S CB -0.694 62.524 63.200 0.030 0.000 0.919 65 S HN 0.677 nan 8.310 nan 0.000 0.278 66 R N 0.328 120.808 120.500 -0.033 0.000 2.373 66 R HA 0.502 4.842 4.340 0.000 0.000 0.221 66 R C 0.522 176.753 176.300 -0.116 0.000 0.893 66 R CA 0.238 56.305 56.100 -0.055 0.000 1.049 66 R CB 0.908 31.192 30.300 -0.027 0.000 1.119 66 R HN 0.482 nan 8.270 nan 0.000 0.535 67 I N 1.477 121.927 120.570 -0.201 0.000 2.498 67 I HA 0.211 4.381 4.170 0.000 0.000 0.301 67 I C -0.693 175.048 176.117 -0.627 0.000 0.984 67 I CA -0.401 60.682 61.300 -0.361 0.000 1.204 67 I CB 1.535 39.316 38.000 -0.366 0.000 1.362 67 I HN 0.004 nan 8.210 nan 0.000 0.471 68 S N 7.249 122.679 115.700 -0.451 0.000 2.566 68 S HA 0.583 5.053 4.470 0.000 0.000 0.273 68 S C -1.077 173.541 174.600 0.029 0.000 1.157 68 S CA -0.800 57.248 58.200 -0.253 0.000 0.938 68 S CB 1.125 64.289 63.200 -0.060 0.000 1.087 68 S HN 0.486 nan 8.310 nan 0.000 0.474 69 I N 3.474 124.250 120.570 0.343 0.000 2.406 69 I HA 0.573 4.743 4.170 0.000 0.000 0.290 69 I C 0.153 176.516 176.117 0.410 0.000 0.999 69 I CA -0.390 61.187 61.300 0.462 0.000 1.124 69 I CB 2.251 40.646 38.000 0.659 0.000 1.289 69 I HN 0.958 nan 8.210 nan 0.000 0.441 70 T N 3.211 118.017 114.554 0.420 0.000 2.887 70 T HA 0.802 5.152 4.350 0.000 0.000 0.292 70 T C -0.586 174.381 174.700 0.446 0.000 1.087 70 T CA -1.014 61.309 62.100 0.371 0.000 1.009 70 T CB 2.426 71.478 68.868 0.307 0.000 1.203 70 T HN 0.771 nan 8.240 nan 0.000 0.518 71 R N -0.104 120.604 120.500 0.346 0.000 2.836 71 R HA 0.739 5.079 4.340 0.000 0.000 0.269 71 R C -1.926 174.543 176.300 0.283 0.000 1.010 71 R CA -0.901 55.362 56.100 0.272 0.000 0.930 71 R CB 1.748 32.152 30.300 0.173 0.000 1.218 71 R HN 0.607 nan 8.270 nan 0.000 0.473 72 D N 0.863 121.397 120.400 0.223 0.000 2.473 72 D HA 0.193 4.833 4.640 0.000 0.000 0.253 72 D C -0.100 176.263 176.300 0.105 0.000 1.233 72 D CA -0.466 53.658 54.000 0.205 0.000 0.908 72 D CB 2.212 43.196 40.800 0.306 0.000 1.170 72 D HN 0.606 nan 8.370 nan 0.000 0.558 73 T N 1.061 115.669 114.554 0.090 0.000 2.867 73 T HA -0.122 4.228 4.350 0.000 0.000 0.268 73 T C 1.867 176.599 174.700 0.052 0.000 1.057 73 T CA 1.681 63.820 62.100 0.066 0.000 1.136 73 T CB 0.111 69.020 68.868 0.068 0.000 0.874 73 T HN 0.503 nan 8.240 nan 0.000 0.466 74 S N 1.037 116.771 115.700 0.057 0.000 2.453 74 S HA 0.075 4.545 4.470 0.000 0.000 0.231 74 S C 1.710 176.334 174.600 0.041 0.000 1.005 74 S CA 0.533 58.760 58.200 0.045 0.000 0.949 74 S CB -0.154 63.072 63.200 0.044 0.000 0.774 74 S HN 0.417 nan 8.310 nan 0.000 0.510 75 K N 0.439 120.869 120.400 0.050 0.000 2.354 75 K HA 0.280 4.600 4.320 0.000 0.000 0.194 75 K C -0.216 176.387 176.600 0.005 0.000 1.038 75 K CA 0.025 56.337 56.287 0.041 0.000 1.052 75 K CB 0.113 32.662 32.500 0.081 0.000 0.861 75 K HN 0.226 nan 8.250 nan 0.000 0.535 76 N N 2.282 120.977 118.700 -0.008 0.000 2.746 76 N HA -0.167 4.574 4.740 0.000 0.000 0.250 76 N C -1.611 173.819 175.510 -0.134 0.000 1.055 76 N CA 0.845 53.859 53.050 -0.060 0.000 0.699 76 N CB -0.760 37.698 38.487 -0.049 0.000 0.919 76 N HN 0.314 nan 8.380 nan 0.000 0.548 77 Q N -0.299 119.408 119.800 -0.155 0.000 2.456 77 Q HA 0.607 4.947 4.340 0.000 0.000 0.284 77 Q C -1.092 174.668 176.000 -0.399 0.000 1.061 77 Q CA -1.032 54.579 55.803 -0.319 0.000 0.799 77 Q CB 1.954 30.478 28.738 -0.357 0.000 1.445 77 Q HN 0.336 nan 8.270 nan 0.000 0.411 78 Y N -1.623 118.261 120.300 -0.694 0.000 2.576 78 Y HA 0.779 5.329 4.550 0.000 0.000 0.346 78 Y C -1.643 173.967 175.900 -0.484 0.000 1.018 78 Y CA -1.203 56.591 58.100 -0.509 0.000 1.050 78 Y CB 1.026 39.367 38.460 -0.199 0.000 1.280 78 Y HN 0.565 nan 8.280 nan 0.000 0.474 79 Y N 1.664 122.199 120.300 0.392 0.000 2.633 79 Y HA 0.725 5.276 4.550 0.000 0.000 0.339 79 Y C -1.167 174.880 175.900 0.245 0.000 1.045 79 Y CA -1.437 56.837 58.100 0.291 0.000 1.098 79 Y CB 1.907 40.424 38.460 0.095 0.000 1.296 79 Y HN 0.735 nan 8.280 nan 0.000 0.494 80 L N 1.906 123.046 121.223 -0.139 0.000 2.385 80 L HA 0.548 4.888 4.340 0.000 0.000 0.273 80 L C -1.150 175.519 176.870 -0.335 0.000 0.990 80 L CA -0.499 54.006 54.840 -0.558 0.000 0.821 80 L CB 1.961 43.029 42.059 -1.651 0.000 1.279 80 L HN 0.737 nan 8.230 nan 0.000 0.412 81 Q N 4.436 124.104 119.800 -0.220 0.000 2.321 81 Q HA 0.546 4.886 4.340 0.000 0.000 0.270 81 Q C -2.114 173.779 176.000 -0.177 0.000 1.032 81 Q CA -0.808 54.890 55.803 -0.175 0.000 0.784 81 Q CB 2.143 30.817 28.738 -0.107 0.000 1.264 81 Q HN 0.745 nan 8.270 nan 0.000 0.448 82 L N 4.739 125.863 121.223 -0.164 0.000 2.415 82 L HA 0.489 4.829 4.340 0.000 0.000 0.268 82 L C -1.216 175.603 176.870 -0.085 0.000 0.984 82 L CA -0.341 54.429 54.840 -0.117 0.000 0.853 82 L CB 1.397 43.401 42.059 -0.093 0.000 1.215 82 L HN 0.593 nan 8.230 nan 0.000 0.419 83 N N 1.734 120.393 118.700 -0.068 0.000 2.408 83 N HA 0.261 5.001 4.740 0.000 0.000 0.260 83 N C 0.184 175.676 175.510 -0.030 0.000 1.242 83 N CA 0.099 53.120 53.050 -0.049 0.000 0.959 83 N CB 0.880 39.340 38.487 -0.044 0.000 1.201 83 N HN 0.594 nan 8.380 nan 0.000 0.511 84 S N -1.458 114.227 115.700 -0.025 0.000 3.410 84 S HA -0.125 4.345 4.470 0.000 0.000 0.369 84 S C 0.571 175.168 174.600 -0.006 0.000 0.961 84 S CA 0.413 58.605 58.200 -0.015 0.000 1.248 84 S CB -2.087 61.107 63.200 -0.011 0.000 0.914 84 S HN 0.507 nan 8.310 nan 0.000 0.497 85 V N -0.793 119.118 119.914 -0.005 0.000 3.051 85 V HA 0.811 4.931 4.120 0.000 0.000 0.306 85 V C 0.675 176.778 176.094 0.015 0.000 1.083 85 V CA 0.150 62.458 62.300 0.013 0.000 1.104 85 V CB 1.358 33.189 31.823 0.013 0.000 1.027 85 V HN 0.800 nan 8.190 nan 0.000 0.483 86 T N -1.623 112.948 114.554 0.029 0.000 2.838 86 T HA 0.422 4.772 4.350 0.000 0.000 0.292 86 T C 1.034 175.757 174.700 0.038 0.000 1.113 86 T CA 0.081 62.193 62.100 0.019 0.000 1.008 86 T CB 1.086 69.958 68.868 0.007 0.000 1.259 86 T HN 1.262 nan 8.240 nan 0.000 0.520 87 T N -1.244 113.326 114.554 0.026 0.000 2.869 87 T HA -0.144 4.206 4.350 0.000 0.000 0.270 87 T C 1.217 175.953 174.700 0.061 0.000 1.082 87 T CA 1.704 63.829 62.100 0.042 0.000 1.123 87 T CB -0.735 68.142 68.868 0.015 0.000 0.856 87 T HN 0.670 nan 8.240 nan 0.000 0.499 88 E N 1.181 121.402 120.200 0.035 0.000 2.478 88 E HA 0.021 4.372 4.350 0.000 0.000 0.198 88 E C 1.482 178.148 176.600 0.111 0.000 1.046 88 E CA 0.464 56.872 56.400 0.013 0.000 0.870 88 E CB -0.202 29.460 29.700 -0.064 0.000 0.818 88 E HN 0.600 nan 8.360 nan 0.000 0.527 89 D N -0.240 120.264 120.400 0.173 0.000 2.339 89 D HA 0.006 4.646 4.640 0.000 0.000 0.217 89 D C -0.126 176.383 176.300 0.349 0.000 1.050 89 D CA 0.284 54.462 54.000 0.297 0.000 0.856 89 D CB 0.227 41.154 40.800 0.212 0.000 0.922 89 D HN 0.015 nan 8.370 nan 0.000 0.518 90 T N 1.452 116.168 114.554 0.270 0.000 2.867 90 T HA 0.424 4.774 4.350 0.000 0.000 0.297 90 T C 0.237 175.106 174.700 0.281 0.000 0.989 90 T CA 0.099 62.353 62.100 0.256 0.000 1.159 90 T CB 0.980 69.967 68.868 0.198 0.000 0.928 90 T HN 0.166 nan 8.240 nan 0.000 0.538 91 A N 3.218 126.181 122.820 0.239 0.000 2.456 91 A HA 0.618 4.938 4.320 0.000 0.000 0.294 91 A C -0.553 177.034 177.584 0.005 0.000 1.057 91 A CA -0.986 51.068 52.037 0.028 0.000 0.623 91 A CB 0.709 19.501 19.000 -0.347 0.000 1.338 91 A HN 0.552 nan 8.150 nan 0.000 0.464 92 T N 1.281 115.729 114.554 -0.177 0.000 2.767 92 T HA 0.603 4.953 4.350 0.000 0.000 0.288 92 T C -1.336 173.110 174.700 -0.424 0.000 0.963 92 T CA 0.443 62.414 62.100 -0.215 0.000 1.019 92 T CB 0.014 68.726 68.868 -0.260 0.000 0.923 92 T HN 0.335 nan 8.240 nan 0.000 0.468 93 Y N 2.259 122.356 120.300 -0.339 0.000 2.360 93 Y HA 0.553 5.103 4.550 0.000 0.000 0.337 93 Y C -0.418 175.365 175.900 -0.195 0.000 1.039 93 Y CA -1.047 56.952 58.100 -0.169 0.000 1.109 93 Y CB 1.059 39.488 38.460 -0.051 0.000 1.201 93 Y HN 0.576 nan 8.280 nan 0.000 0.458 94 Y N 1.132 121.643 120.300 0.353 0.000 2.499 94 Y HA 0.592 5.142 4.550 0.000 0.000 0.347 94 Y C -0.203 175.813 175.900 0.193 0.000 0.987 94 Y CA -1.489 56.792 58.100 0.303 0.000 1.044 94 Y CB 1.483 40.169 38.460 0.377 0.000 1.245 94 Y HN 0.697 nan 8.280 nan 0.000 0.461 95 c N 0.639 119.299 118.600 0.100 0.000 2.435 95 c HA 1.048 5.618 4.570 0.000 0.000 0.333 95 c C -0.053 173.904 174.090 -0.221 0.000 1.202 95 c CA -0.737 55.359 56.329 -0.387 0.000 1.830 95 c CB 0.420 42.335 42.510 -0.991 0.000 2.326 95 c HN 1.077 nan 8.230 nan 0.000 0.507 96 A N 1.750 124.390 122.820 -0.301 0.000 2.610 96 A HA 0.863 5.183 4.320 0.000 0.000 0.291 96 A C -0.213 177.260 177.584 -0.186 0.000 1.086 96 A CA 0.017 51.768 52.037 -0.477 0.000 0.677 96 A CB 0.661 18.771 19.000 -1.484 0.000 1.278 96 A HN 1.975 nan 8.150 nan 0.000 0.414 97 S N -0.584 115.008 115.700 -0.180 0.000 2.593 97 S HA 0.230 4.700 4.470 0.000 0.000 0.269 97 S C 0.660 175.131 174.600 -0.215 0.000 1.334 97 S CA 0.404 58.475 58.200 -0.214 0.000 1.015 97 S CB 0.318 63.373 63.200 -0.241 0.000 0.912 97 S HN 1.392 nan 8.310 nan 0.000 0.541 98 W N 2.481 123.537 121.300 -0.407 0.000 2.374 98 W HA 0.078 4.738 4.660 0.000 0.000 0.288 98 W C 1.921 178.301 176.519 -0.231 0.000 1.218 98 W CA 1.311 58.468 57.345 -0.313 0.000 1.245 98 W CB -0.654 28.541 29.460 -0.441 0.000 1.126 98 W HN 0.843 nan 8.180 nan 0.000 0.545 99 G N -0.437 108.356 108.800 -0.013 0.000 2.920 99 G HA2 0.189 4.149 3.960 0.000 0.000 0.208 99 G HA3 0.189 4.149 3.960 0.000 0.000 0.208 99 G C 1.373 176.188 174.900 -0.141 0.000 1.159 99 G CA 0.332 45.365 45.100 -0.112 0.000 0.784 99 G HN 0.836 nan 8.290 nan 0.000 0.535 100 G N 1.212 109.919 108.800 -0.156 0.000 2.166 100 G HA2 -0.351 3.609 3.960 0.000 0.000 0.260 100 G HA3 -0.351 3.609 3.960 0.000 0.000 0.260 100 G C 0.973 175.990 174.900 0.194 0.000 0.986 100 G CA 0.878 45.977 45.100 -0.003 0.000 0.683 100 G HN 0.653 nan 8.290 nan 0.000 0.527 101 D N -0.928 119.517 120.400 0.075 0.000 2.347 101 D HA 0.186 4.826 4.640 0.000 0.000 0.213 101 D C 0.956 177.363 176.300 0.178 0.000 0.985 101 D CA 0.771 54.844 54.000 0.122 0.000 0.879 101 D CB 0.524 41.358 40.800 0.057 0.000 0.919 101 D HN 0.753 nan 8.370 nan 0.000 0.526 102 V N -0.139 119.864 119.914 0.148 0.000 2.760 102 V HA 0.567 4.687 4.120 0.000 0.000 0.309 102 V C -2.085 174.093 176.094 0.140 0.000 1.077 102 V CA -0.760 61.660 62.300 0.200 0.000 0.910 102 V CB 2.131 34.054 31.823 0.168 0.000 1.008 102 V HN 0.069 nan 8.190 nan 0.000 0.424 103 W N 3.106 124.440 121.300 0.056 0.000 3.033 103 W HA 0.788 5.448 4.660 0.000 0.000 0.336 103 W C 0.437 176.999 176.519 0.072 0.000 1.173 103 W CA -0.259 57.115 57.345 0.050 0.000 1.185 103 W CB 2.059 31.508 29.460 -0.018 0.000 1.425 103 W HN 0.884 nan 8.180 nan 0.000 0.536 104 G N 0.214 109.213 108.800 0.333 0.000 2.580 104 G HA2 0.471 4.431 3.960 0.000 0.000 0.278 104 G HA3 0.471 4.431 3.960 0.000 0.000 0.278 104 G C 0.654 175.746 174.900 0.321 0.000 1.212 104 G CA -0.103 45.142 45.100 0.242 0.000 0.939 104 G HN 0.740 nan 8.290 nan 0.000 0.513 105 A N -0.990 121.964 122.820 0.223 0.000 2.067 105 A HA 0.478 4.798 4.320 0.000 0.000 0.219 105 A C 1.589 179.342 177.584 0.282 0.000 1.158 105 A CA 1.624 53.791 52.037 0.217 0.000 0.661 105 A CB -0.973 18.100 19.000 0.121 0.000 0.801 105 A HN 2.598 nan 8.150 nan 0.000 0.452 106 G N -2.607 106.338 108.800 0.243 0.000 2.705 106 G HA2 0.205 4.165 3.960 0.000 0.000 0.686 106 G HA3 0.205 4.165 3.960 0.000 0.000 0.686 106 G C -0.326 174.525 174.900 -0.081 0.000 1.285 106 G CA -0.088 44.982 45.100 -0.051 0.000 0.800 106 G HN 1.169 nan 8.290 nan 0.000 0.611 107 T N 0.621 115.111 114.554 -0.107 0.000 2.916 107 T HA 0.688 5.038 4.350 0.000 0.000 0.298 107 T C 0.322 175.011 174.700 -0.019 0.000 1.031 107 T CA 0.423 62.500 62.100 -0.039 0.000 0.993 107 T CB 1.338 70.206 68.868 0.000 0.000 1.045 107 T HN 0.995 nan 8.240 nan 0.000 0.454 108 T N 3.731 118.276 114.554 -0.014 0.000 2.832 108 T HA 0.513 4.863 4.350 0.000 0.000 0.296 108 T C -0.364 174.359 174.700 0.040 0.000 0.968 108 T CA -0.308 61.810 62.100 0.031 0.000 1.107 108 T CB 0.680 69.554 68.868 0.010 0.000 0.916 108 T HN 0.457 nan 8.240 nan 0.000 0.517 109 V N 4.121 124.097 119.914 0.104 0.000 2.444 109 V HA 0.411 4.531 4.120 0.000 0.000 0.294 109 V C 0.146 176.304 176.094 0.107 0.000 1.022 109 V CA -0.797 61.515 62.300 0.019 0.000 0.850 109 V CB 2.058 33.761 31.823 -0.201 0.000 0.992 109 V HN 0.948 nan 8.190 nan 0.000 0.426 110 T N 4.341 118.951 114.554 0.094 0.000 2.794 110 T HA 0.525 4.875 4.350 0.000 0.000 0.280 110 T C -0.276 174.513 174.700 0.149 0.000 0.987 110 T CA -0.387 61.806 62.100 0.155 0.000 0.993 110 T CB 1.646 70.634 68.868 0.199 0.000 0.939 110 T HN 0.326 nan 8.240 nan 0.000 0.449 111 V N 3.452 123.453 119.914 0.144 0.000 2.350 111 V HA 0.720 4.840 4.120 0.000 0.000 0.276 111 V C 0.157 176.313 176.094 0.104 0.000 1.028 111 V CA -0.279 62.084 62.300 0.105 0.000 0.860 111 V CB 0.963 32.835 31.823 0.080 0.000 0.990 111 V HN 0.956 nan 8.190 nan 0.000 0.453 112 S N 2.974 118.731 115.700 0.094 0.000 2.552 112 S HA 0.408 4.878 4.470 0.000 0.000 0.272 112 S C 0.451 175.021 174.600 -0.050 0.000 1.150 112 S CA 0.118 58.326 58.200 0.012 0.000 0.849 112 S CB 2.157 65.377 63.200 0.034 0.000 1.113 112 S HN 0.873 nan 8.310 nan 0.000 0.458 113 S N 1.723 117.341 115.700 -0.136 0.000 2.557 113 S HA 0.538 5.008 4.470 0.000 0.000 0.223 113 S C 0.752 175.220 174.600 -0.219 0.000 0.969 113 S CA 0.159 58.283 58.200 -0.126 0.000 0.927 113 S CB -0.017 63.126 63.200 -0.095 0.000 0.806 113 S HN 1.165 nan 8.310 nan 0.000 0.489 114 A N 1.984 124.527 122.820 -0.461 0.000 2.445 114 A HA 0.462 4.783 4.320 0.000 0.000 0.242 114 A C 0.276 177.609 177.584 -0.418 0.000 1.075 114 A CA -0.204 51.433 52.037 -0.666 0.000 0.777 114 A CB 0.283 18.423 19.000 -1.433 0.000 1.013 114 A HN 0.503 nan 8.150 nan 0.000 0.493 115 K N 0.556 120.852 120.400 -0.173 0.000 2.123 115 K HA 0.408 4.728 4.320 0.000 0.000 0.248 115 K C -0.184 176.555 176.600 0.232 0.000 0.969 115 K CA -0.498 55.821 56.287 0.052 0.000 0.882 115 K CB 1.199 33.717 32.500 0.029 0.000 1.080 115 K HN 0.695 nan 8.250 nan 0.000 0.441 116 T N 2.073 116.800 114.554 0.289 0.000 2.905 116 T HA 0.020 4.370 4.350 0.000 0.000 0.299 116 T C -0.279 174.589 174.700 0.279 0.000 1.024 116 T CA 0.512 62.811 62.100 0.332 0.000 1.151 116 T CB 0.083 69.065 68.868 0.190 0.000 0.987 116 T HN 0.448 nan 8.240 nan 0.000 0.535 117 T N 2.593 117.366 114.554 0.364 0.000 3.109 117 T HA 0.579 4.929 4.350 0.000 0.000 0.311 117 T C -0.016 174.839 174.700 0.258 0.000 1.011 117 T CA -0.732 61.523 62.100 0.257 0.000 1.026 117 T CB 1.426 70.413 68.868 0.200 0.000 1.047 117 T HN 0.771 nan 8.240 nan 0.000 0.448 118 A N 5.132 128.066 122.820 0.190 0.000 2.407 118 A HA 0.669 4.989 4.320 0.000 0.000 0.248 118 A C -2.107 175.485 177.584 0.014 0.000 1.082 118 A CA -1.098 51.017 52.037 0.130 0.000 0.785 118 A CB -0.207 18.860 19.000 0.111 0.000 1.020 118 A HN 0.541 nan 8.150 nan 0.000 0.489 119 P HA 0.268 nan 4.420 nan 0.000 0.279 119 P C -0.551 176.683 177.300 -0.111 0.000 1.252 119 P CA -0.313 62.757 63.100 -0.050 0.000 0.811 119 P CB 1.189 32.812 31.700 -0.128 0.000 1.035 120 S N 0.174 115.768 115.700 -0.177 0.000 2.508 120 S HA 0.389 4.859 4.470 0.000 0.000 0.284 120 S C -0.165 174.087 174.600 -0.579 0.000 1.192 120 S CA -0.569 57.400 58.200 -0.386 0.000 1.070 120 S CB 0.695 63.609 63.200 -0.478 0.000 1.004 120 S HN 0.197 nan 8.310 nan 0.000 0.493 121 V N 4.657 124.248 119.914 -0.538 0.000 2.378 121 V HA 0.416 4.536 4.120 0.000 0.000 0.288 121 V C -1.426 174.468 176.094 -0.334 0.000 1.016 121 V CA -0.660 61.408 62.300 -0.388 0.000 0.840 121 V CB 0.507 32.207 31.823 -0.206 0.000 0.994 121 V HN 0.761 nan 8.190 nan 0.000 0.431 122 Y N 6.212 126.521 120.300 0.015 0.000 2.377 122 Y HA 0.567 5.117 4.550 0.000 0.000 0.339 122 Y C -2.103 173.820 175.900 0.039 0.000 1.011 122 Y CA -3.389 54.727 58.100 0.027 0.000 1.093 122 Y CB 1.697 40.176 38.460 0.031 0.000 1.201 122 Y HN 0.410 nan 8.280 nan 0.000 0.455 123 P HA 0.261 nan 4.420 nan 0.000 0.278 123 P C -1.004 176.381 177.300 0.141 0.000 1.238 123 P CA -0.154 63.043 63.100 0.162 0.000 0.794 123 P CB 1.563 33.352 31.700 0.148 0.000 0.955 124 L N 2.202 123.499 121.223 0.123 0.000 2.345 124 L HA 0.661 5.001 4.340 0.000 0.000 0.274 124 L C 0.190 177.064 176.870 0.006 0.000 0.999 124 L CA -0.625 54.260 54.840 0.074 0.000 0.849 124 L CB 1.543 43.655 42.059 0.089 0.000 1.220 124 L HN 0.414 nan 8.230 nan 0.000 0.422 125 A N 4.806 127.628 122.820 0.003 0.000 2.413 125 A HA 0.949 5.269 4.320 0.000 0.000 0.307 125 A C -2.499 175.086 177.584 0.002 0.000 1.087 125 A CA -1.351 50.661 52.037 -0.042 0.000 0.750 125 A CB 1.114 20.150 19.000 0.060 0.000 1.296 125 A HN 0.477 nan 8.150 nan 0.000 0.423 126 P HA 0.214 nan 4.420 nan 0.000 0.266 126 P C -0.111 177.230 177.300 0.068 0.000 1.195 126 P CA 0.013 63.137 63.100 0.040 0.000 0.768 126 P CB 0.270 32.009 31.700 0.065 0.000 0.838 127 V N 2.584 122.525 119.914 0.046 0.000 2.617 127 V HA -0.090 4.030 4.120 0.000 0.000 0.304 127 V C 1.314 177.440 176.094 0.054 0.000 1.040 127 V CA 0.025 62.351 62.300 0.043 0.000 1.149 127 V CB -1.022 30.817 31.823 0.027 0.000 0.914 127 V HN 0.980 nan 8.190 nan 0.000 0.487 128 C N 2.448 121.781 119.300 0.054 0.000 4.497 128 C HA -0.159 4.301 4.460 0.000 0.000 0.268 128 C C 1.776 176.809 174.990 0.071 0.000 1.343 128 C CA 0.598 59.647 59.018 0.052 0.000 1.742 128 C CB -2.253 25.511 27.740 0.039 0.000 1.450 128 C HN 2.269 nan 8.230 nan 0.000 0.733 129 G N 0.426 109.291 108.800 0.109 0.000 2.233 129 G HA2 -0.243 3.717 3.960 0.000 0.000 0.270 129 G HA3 -0.243 3.717 3.960 0.000 0.000 0.270 129 G C -0.234 174.754 174.900 0.148 0.000 1.011 129 G CA 0.838 46.036 45.100 0.163 0.000 0.762 129 G HN 0.755 nan 8.290 nan 0.000 0.511 130 D N -0.146 120.325 120.400 0.118 0.000 2.348 130 D HA 0.594 5.234 4.640 0.000 0.000 0.249 130 D C 0.433 176.810 176.300 0.128 0.000 1.110 130 D CA 0.565 54.623 54.000 0.095 0.000 0.967 130 D CB 1.153 41.990 40.800 0.062 0.000 1.139 130 D HN 0.111 nan 8.370 nan 0.000 0.466 131 T N -0.624 113.990 114.554 0.100 0.000 2.916 131 T HA 0.388 4.738 4.350 0.000 0.000 0.298 131 T C 0.902 175.640 174.700 0.063 0.000 1.031 131 T CA -0.668 61.495 62.100 0.106 0.000 0.993 131 T CB 1.922 70.866 68.868 0.125 0.000 1.045 131 T HN 0.452 nan 8.240 nan 0.000 0.454 132 T N 0.328 114.913 114.554 0.052 0.000 3.571 132 T HA 0.453 4.803 4.350 0.000 0.000 0.217 132 T C 1.476 176.194 174.700 0.030 0.000 0.925 132 T CA 0.446 62.567 62.100 0.035 0.000 1.376 132 T CB -0.842 68.043 68.868 0.028 0.000 1.375 132 T HN 0.678 nan 8.240 nan 0.000 0.404 133 G N 0.836 109.652 108.800 0.026 0.000 2.466 133 G HA2 0.297 4.257 3.960 0.000 0.000 0.279 133 G HA3 0.297 4.257 3.960 0.000 0.000 0.279 133 G C 0.870 175.784 174.900 0.024 0.000 1.410 133 G CA 0.149 45.261 45.100 0.021 0.000 1.065 133 G HN 0.492 nan 8.290 nan 0.000 0.547 134 S N -0.681 115.031 115.700 0.019 0.000 2.603 134 S HA 0.176 4.646 4.470 0.000 0.000 0.220 134 S C 0.942 175.556 174.600 0.022 0.000 0.967 134 S CA 0.583 58.794 58.200 0.020 0.000 0.920 134 S CB -0.246 62.962 63.200 0.014 0.000 0.773 134 S HN 0.865 nan 8.310 nan 0.000 0.529 135 S N -0.156 115.556 115.700 0.021 0.000 2.632 135 S HA 0.801 5.271 4.470 0.000 0.000 0.289 135 S C -0.992 173.618 174.600 0.018 0.000 1.115 135 S CA -0.803 57.406 58.200 0.015 0.000 0.889 135 S CB 2.088 65.288 63.200 0.000 0.000 1.116 135 S HN 0.046 nan 8.310 nan 0.000 0.486 136 V N 1.461 121.377 119.914 0.002 0.000 2.851 136 V HA 0.802 4.922 4.120 0.000 0.000 0.307 136 V C -0.795 175.240 176.094 -0.099 0.000 1.129 136 V CA 0.127 62.416 62.300 -0.018 0.000 0.932 136 V CB 2.058 33.908 31.823 0.045 0.000 1.024 136 V HN 1.429 nan 8.190 nan 0.000 0.426 137 T N 5.974 120.459 114.554 -0.114 0.000 2.823 137 T HA 0.782 5.132 4.350 0.000 0.000 0.279 137 T C -0.840 173.722 174.700 -0.231 0.000 0.998 137 T CA -0.690 61.312 62.100 -0.163 0.000 0.994 137 T CB 1.373 70.195 68.868 -0.078 0.000 0.960 137 T HN 0.516 nan 8.240 nan 0.000 0.448 138 L N 1.766 122.785 121.223 -0.339 0.000 2.260 138 L HA 0.992 5.332 4.340 0.000 0.000 0.265 138 L C 0.813 177.576 176.870 -0.178 0.000 1.015 138 L CA -0.610 54.020 54.840 -0.349 0.000 0.826 138 L CB 1.353 43.067 42.059 -0.574 0.000 1.373 138 L HN 1.116 nan 8.230 nan 0.000 0.450 139 G N -1.206 107.611 108.800 0.029 0.000 2.645 139 G HA2 0.530 4.490 3.960 0.000 0.000 0.292 139 G HA3 0.530 4.490 3.960 0.000 0.000 0.292 139 G C -2.126 173.037 174.900 0.439 0.000 1.415 139 G CA -0.328 44.939 45.100 0.278 0.000 0.785 139 G HN 0.612 nan 8.290 nan 0.000 0.483 140 c N 0.191 119.014 118.600 0.373 0.000 2.642 140 c HA 0.691 5.261 4.570 0.000 0.000 0.344 140 c C -1.195 172.975 174.090 0.134 0.000 1.110 140 c CA -0.701 55.732 56.329 0.172 0.000 1.298 140 c CB 0.325 42.785 42.510 -0.083 0.000 1.827 140 c HN 0.842 nan 8.230 nan 0.000 0.467 141 L N 7.148 128.448 121.223 0.128 0.000 2.280 141 L HA 0.711 5.051 4.340 0.000 0.000 0.287 141 L C -0.629 176.276 176.870 0.060 0.000 1.023 141 L CA 0.083 55.004 54.840 0.135 0.000 0.819 141 L CB 1.500 43.685 42.059 0.210 0.000 1.212 141 L HN 0.506 nan 8.230 nan 0.000 0.420 142 V N 5.788 125.739 119.914 0.061 0.000 2.288 142 V HA 0.418 4.538 4.120 0.000 0.000 0.266 142 V C 0.106 176.284 176.094 0.141 0.000 1.048 142 V CA -0.606 61.713 62.300 0.032 0.000 0.842 142 V CB 0.585 32.424 31.823 0.028 0.000 1.064 142 V HN 0.748 nan 8.190 nan 0.000 0.472 143 K N 3.136 123.564 120.400 0.046 0.000 2.221 143 K HA 0.639 4.959 4.320 0.000 0.000 0.258 143 K C 0.759 177.398 176.600 0.066 0.000 0.944 143 K CA 0.159 56.495 56.287 0.083 0.000 0.823 143 K CB 1.601 34.179 32.500 0.131 0.000 1.113 143 K HN 0.854 nan 8.250 nan 0.000 0.431 144 G N 3.113 111.930 108.800 0.028 0.000 2.212 144 G HA2 -0.269 3.691 3.960 0.000 0.000 0.255 144 G HA3 -0.269 3.691 3.960 0.000 0.000 0.255 144 G C -0.700 174.232 174.900 0.054 0.000 1.062 144 G CA 0.826 45.930 45.100 0.008 0.000 0.815 144 G HN 0.660 nan 8.290 nan 0.000 0.497 145 Y N -2.139 118.173 120.300 0.020 0.000 2.534 145 Y HA 0.886 5.436 4.550 0.000 0.000 0.329 145 Y C -0.375 175.672 175.900 0.245 0.000 1.154 145 Y CA -2.929 55.149 58.100 -0.037 0.000 1.192 145 Y CB 1.472 39.688 38.460 -0.406 0.000 1.275 145 Y HN 0.453 nan 8.280 nan 0.000 0.491 146 F N 2.897 123.026 119.950 0.298 0.000 2.652 146 F HA 0.547 5.074 4.527 0.000 0.000 0.320 146 F C -3.052 173.014 175.800 0.443 0.000 1.115 146 F CA -1.924 56.298 58.000 0.371 0.000 1.053 146 F CB 2.177 41.299 39.000 0.203 0.000 1.297 146 F HN 0.457 nan 8.300 nan 0.000 0.471 147 P HA 0.299 nan 4.420 nan 0.000 0.310 147 P C -1.050 176.187 177.300 -0.106 0.000 1.309 147 P CA -0.293 62.319 63.100 -0.812 0.000 0.769 147 P CB 1.375 32.523 31.700 -0.920 0.000 1.327 148 E N 0.071 120.055 120.200 -0.360 0.000 2.371 148 E HA 0.259 4.609 4.350 0.000 0.000 0.257 148 E C -1.718 174.812 176.600 -0.117 0.000 1.134 148 E CA -1.176 55.114 56.400 -0.183 0.000 0.919 148 E CB -0.133 29.308 29.700 -0.432 0.000 1.025 148 E HN 0.466 nan 8.360 nan 0.000 0.438 149 P HA 0.338 nan 4.420 nan 0.000 0.309 149 P C -1.192 176.066 177.300 -0.071 0.000 1.302 149 P CA -0.553 62.513 63.100 -0.058 0.000 0.835 149 P CB 1.277 32.931 31.700 -0.077 0.000 1.324 150 V N -3.904 115.902 119.914 -0.181 0.000 3.040 150 V HA 0.839 4.959 4.120 0.000 0.000 0.312 150 V C -0.456 175.539 176.094 -0.166 0.000 1.115 150 V CA -0.772 61.378 62.300 -0.250 0.000 0.998 150 V CB 1.212 32.691 31.823 -0.573 0.000 1.042 150 V HN 0.777 nan 8.190 nan 0.000 0.433 151 T N 1.527 115.994 114.554 -0.146 0.000 2.807 151 T HA 0.759 5.109 4.350 0.000 0.000 0.279 151 T C -0.805 173.808 174.700 -0.145 0.000 0.993 151 T CA -0.454 61.575 62.100 -0.117 0.000 0.970 151 T CB 1.475 70.288 68.868 -0.092 0.000 0.950 151 T HN 1.042 nan 8.240 nan 0.000 0.441 152 L N 3.667 124.803 121.223 -0.145 0.000 2.362 152 L HA 0.783 5.123 4.340 0.000 0.000 0.275 152 L C -0.169 176.571 176.870 -0.217 0.000 0.998 152 L CA -0.307 54.404 54.840 -0.215 0.000 0.820 152 L CB 1.929 43.854 42.059 -0.223 0.000 1.270 152 L HN 1.132 nan 8.230 nan 0.000 0.415 153 T N -0.708 113.673 114.554 -0.288 0.000 2.887 153 T HA 0.576 4.926 4.350 0.000 0.000 0.292 153 T C -1.360 173.125 174.700 -0.358 0.000 1.087 153 T CA -0.646 61.332 62.100 -0.203 0.000 1.009 153 T CB 1.300 70.117 68.868 -0.085 0.000 1.203 153 T HN 0.539 nan 8.240 nan 0.000 0.518 154 W N 0.952 122.241 121.300 -0.017 0.000 2.538 154 W HA 0.550 5.210 4.660 0.000 0.000 0.322 154 W C -0.072 176.445 176.519 -0.004 0.000 1.028 154 W CA -0.441 56.896 57.345 -0.012 0.000 1.228 154 W CB 1.038 30.486 29.460 -0.020 0.000 1.356 154 W HN 0.800 nan 8.180 nan 0.000 0.452 155 N N 2.166 121.004 118.700 0.231 0.000 2.714 155 N HA -0.233 4.507 4.740 0.000 0.000 0.253 155 N C 0.254 175.816 175.510 0.087 0.000 1.024 155 N CA 1.635 54.773 53.050 0.146 0.000 0.726 155 N CB -1.587 36.992 38.487 0.153 0.000 0.908 155 N HN 0.542 nan 8.380 nan 0.000 0.542 156 S N -2.615 113.114 115.700 0.048 0.000 3.473 156 S HA -0.191 4.279 4.470 0.000 0.000 0.339 156 S C 1.409 176.025 174.600 0.027 0.000 1.148 156 S CA 1.952 60.164 58.200 0.020 0.000 0.969 156 S CB -1.463 61.748 63.200 0.019 0.000 0.936 156 S HN 1.612 nan 8.310 nan 0.000 0.530 157 G N -0.578 108.252 108.800 0.051 0.000 2.213 157 G HA2 -0.314 3.646 3.960 0.000 0.000 0.236 157 G HA3 -0.314 3.646 3.960 0.000 0.000 0.236 157 G C 0.822 175.757 174.900 0.059 0.000 0.991 157 G CA 0.792 45.923 45.100 0.051 0.000 0.629 157 G HN 0.884 nan 8.290 nan 0.000 0.517 158 S N -0.921 114.817 115.700 0.063 0.000 2.474 158 S HA 0.209 4.679 4.470 0.000 0.000 0.235 158 S C 0.853 175.488 174.600 0.059 0.000 0.997 158 S CA 1.178 59.410 58.200 0.054 0.000 0.949 158 S CB -0.123 63.108 63.200 0.052 0.000 0.766 158 S HN 0.794 nan 8.310 nan 0.000 0.517 159 L N 1.877 123.155 121.223 0.092 0.000 2.301 159 L HA 0.473 4.813 4.340 0.000 0.000 0.278 159 L C 0.597 177.517 176.870 0.083 0.000 1.022 159 L CA 0.082 54.966 54.840 0.073 0.000 0.854 159 L CB 1.244 43.357 42.059 0.091 0.000 1.226 159 L HN 0.076 nan 8.230 nan 0.000 0.429 160 S N 0.145 115.863 115.700 0.030 0.000 2.589 160 S HA 0.297 4.767 4.470 0.000 0.000 0.235 160 S C 0.644 175.228 174.600 -0.027 0.000 1.051 160 S CA -0.205 58.010 58.200 0.025 0.000 0.978 160 S CB 0.103 63.315 63.200 0.020 0.000 0.929 160 S HN 0.477 nan 8.310 nan 0.000 0.523 161 S N 1.020 116.688 115.700 -0.053 0.000 2.652 161 S HA 0.604 5.074 4.470 0.000 0.000 0.270 161 S C 1.130 175.648 174.600 -0.137 0.000 1.243 161 S CA -0.011 58.138 58.200 -0.084 0.000 0.999 161 S CB 0.603 63.764 63.200 -0.065 0.000 0.973 161 S HN 1.172 nan 8.310 nan 0.000 0.544 162 G N 0.011 108.711 108.800 -0.167 0.000 2.258 162 G HA2 -0.212 3.749 3.960 0.000 0.000 0.274 162 G HA3 -0.212 3.749 3.960 0.000 0.000 0.274 162 G C -0.091 174.635 174.900 -0.290 0.000 1.021 162 G CA 0.290 45.261 45.100 -0.215 0.000 0.798 162 G HN 0.611 nan 8.290 nan 0.000 0.507 163 V N 1.154 120.886 119.914 -0.303 0.000 2.547 163 V HA 0.601 4.721 4.120 0.000 0.000 0.299 163 V C -0.047 175.835 176.094 -0.352 0.000 1.040 163 V CA -0.932 61.225 62.300 -0.238 0.000 0.913 163 V CB 1.809 33.604 31.823 -0.047 0.000 0.992 163 V HN 0.371 nan 8.190 nan 0.000 0.449 164 H N 1.986 121.026 119.070 -0.050 0.000 2.970 164 H HA 0.393 4.949 4.556 0.000 0.000 0.315 164 H C -0.621 174.560 175.328 -0.244 0.000 0.992 164 H CA -0.348 55.562 56.048 -0.230 0.000 1.363 164 H CB 1.918 31.505 29.762 -0.291 0.000 1.532 164 H HN 0.559 nan 8.280 nan 0.000 0.514 165 T N 4.991 119.466 114.554 -0.132 0.000 2.758 165 T HA 0.345 4.695 4.350 0.000 0.000 0.285 165 T C 0.186 174.792 174.700 -0.158 0.000 0.981 165 T CA -0.467 61.627 62.100 -0.011 0.000 0.965 165 T CB 0.242 69.142 68.868 0.054 0.000 0.927 165 T HN 0.148 nan 8.240 nan 0.000 0.448 166 F N 3.209 123.225 119.950 0.111 0.000 2.378 166 F HA 0.463 4.990 4.527 0.000 0.000 0.325 166 F C -1.851 173.998 175.800 0.081 0.000 1.097 166 F CA -2.704 55.348 58.000 0.087 0.000 1.079 166 F CB 0.003 39.048 39.000 0.076 0.000 1.240 166 F HN 0.316 nan 8.300 nan 0.000 0.519 167 P HA 0.180 nan 4.420 nan 0.000 0.268 167 P C -0.853 176.564 177.300 0.194 0.000 1.204 167 P CA -0.229 62.975 63.100 0.174 0.000 0.768 167 P CB 0.469 32.256 31.700 0.145 0.000 0.842 168 A N 2.931 125.858 122.820 0.179 0.000 2.425 168 A HA 0.457 4.777 4.320 0.000 0.000 0.242 168 A C 0.227 177.938 177.584 0.212 0.000 1.077 168 A CA -0.087 52.078 52.037 0.213 0.000 0.781 168 A CB -0.114 19.031 19.000 0.241 0.000 1.020 168 A HN 0.475 nan 8.150 nan 0.000 0.494 169 V N -0.111 119.914 119.914 0.185 0.000 3.001 169 V HA 0.735 4.855 4.120 0.000 0.000 0.314 169 V C -0.495 175.635 176.094 0.059 0.000 1.099 169 V CA -1.144 61.232 62.300 0.127 0.000 0.989 169 V CB 1.528 33.389 31.823 0.064 0.000 1.040 169 V HN 0.820 nan 8.190 nan 0.000 0.434 170 L N 2.865 124.066 121.223 -0.035 0.000 2.281 170 L HA 0.533 4.873 4.340 0.000 0.000 0.285 170 L C -0.020 176.754 176.870 -0.160 0.000 1.074 170 L CA 0.520 55.216 54.840 -0.240 0.000 0.817 170 L CB 0.805 42.717 42.059 -0.245 0.000 1.168 170 L HN 1.004 nan 8.230 nan 0.000 0.434 171 Q N 3.284 122.974 119.800 -0.183 0.000 2.320 171 Q HA 0.298 4.638 4.340 0.000 0.000 0.268 171 Q C 0.049 175.972 176.000 -0.128 0.000 1.023 171 Q CA -0.233 55.501 55.803 -0.116 0.000 0.744 171 Q CB 1.132 29.826 28.738 -0.073 0.000 1.246 171 Q HN 0.753 nan 8.270 nan 0.000 0.462 172 S N 4.460 120.095 115.700 -0.109 0.000 3.631 172 S HA -0.185 4.285 4.470 0.000 0.000 0.366 172 S C -0.044 174.469 174.600 -0.144 0.000 0.993 172 S CA 1.239 59.377 58.200 -0.104 0.000 1.167 172 S CB -1.160 61.995 63.200 -0.076 0.000 0.909 172 S HN 1.076 nan 8.310 nan 0.000 0.478 173 D N -2.044 118.245 120.400 -0.185 0.000 2.653 173 D HA -0.196 4.444 4.640 0.000 0.000 0.184 173 D C 0.161 176.270 176.300 -0.318 0.000 0.993 173 D CA 1.947 55.799 54.000 -0.246 0.000 1.027 173 D CB -1.100 39.562 40.800 -0.231 0.000 1.089 173 D HN 0.685 nan 8.370 nan 0.000 0.447 174 L N -0.385 120.671 121.223 -0.277 0.000 2.313 174 L HA 0.517 4.857 4.340 0.000 0.000 0.268 174 L C 0.132 176.744 176.870 -0.431 0.000 1.010 174 L CA -1.077 53.607 54.840 -0.259 0.000 0.814 174 L CB 0.860 42.846 42.059 -0.122 0.000 1.304 174 L HN -0.216 nan 8.230 nan 0.000 0.441 175 Y N -0.452 119.638 120.300 -0.349 0.000 2.320 175 Y HA 0.461 5.011 4.550 0.000 0.000 0.324 175 Y C 0.273 175.822 175.900 -0.584 0.000 1.190 175 Y CA -0.279 57.486 58.100 -0.559 0.000 1.215 175 Y CB 1.723 39.624 38.460 -0.931 0.000 1.221 175 Y HN 0.379 nan 8.280 nan 0.000 0.486 176 T N 4.443 118.947 114.554 -0.084 0.000 2.916 176 T HA 0.609 4.959 4.350 0.000 0.000 0.298 176 T C -1.495 173.304 174.700 0.165 0.000 1.031 176 T CA -0.704 61.428 62.100 0.054 0.000 0.993 176 T CB 1.237 70.127 68.868 0.037 0.000 1.045 176 T HN 0.584 nan 8.240 nan 0.000 0.454 177 L N 2.279 123.644 121.223 0.237 0.000 2.424 177 L HA 0.904 5.244 4.340 0.000 0.000 0.258 177 L C -0.949 176.032 176.870 0.185 0.000 0.995 177 L CA -0.474 54.503 54.840 0.227 0.000 0.821 177 L CB 2.115 44.338 42.059 0.273 0.000 1.383 177 L HN 0.803 nan 8.230 nan 0.000 0.410 178 S N 1.424 117.252 115.700 0.213 0.000 2.599 178 S HA 0.820 5.290 4.470 0.000 0.000 0.287 178 S C -0.963 173.859 174.600 0.370 0.000 1.105 178 S CA -0.632 57.699 58.200 0.219 0.000 0.899 178 S CB 1.838 65.111 63.200 0.122 0.000 1.100 178 S HN 0.750 nan 8.310 nan 0.000 0.482 179 S N 0.893 116.811 115.700 0.364 0.000 2.575 179 S HA 0.725 5.195 4.470 0.000 0.000 0.278 179 S C -0.798 174.122 174.600 0.533 0.000 1.139 179 S CA -0.439 58.041 58.200 0.467 0.000 0.954 179 S CB 1.234 64.664 63.200 0.384 0.000 1.054 179 S HN 1.402 nan 8.310 nan 0.000 0.483 180 S N 2.789 118.762 115.700 0.454 0.000 2.578 180 S HA 0.863 5.333 4.470 0.000 0.000 0.301 180 S C -0.789 173.799 174.600 -0.021 0.000 1.091 180 S CA -0.724 57.620 58.200 0.239 0.000 1.032 180 S CB 1.627 64.986 63.200 0.265 0.000 1.064 180 S HN 1.032 nan 8.310 nan 0.000 0.508 181 V N 1.847 121.541 119.914 -0.367 0.000 2.686 181 V HA 0.675 4.795 4.120 0.000 0.000 0.306 181 V C -1.038 174.803 176.094 -0.422 0.000 1.065 181 V CA -0.126 61.799 62.300 -0.626 0.000 0.894 181 V CB 2.182 33.106 31.823 -1.499 0.000 1.004 181 V HN 1.142 nan 8.190 nan 0.000 0.424 182 T N 6.345 120.727 114.554 -0.286 0.000 2.779 182 T HA 0.735 5.085 4.350 0.000 0.000 0.280 182 T C -0.509 174.092 174.700 -0.165 0.000 0.987 182 T CA -0.320 61.668 62.100 -0.186 0.000 0.966 182 T CB 1.365 70.175 68.868 -0.097 0.000 0.933 182 T HN 1.094 nan 8.240 nan 0.000 0.442 183 V N 0.255 120.092 119.914 -0.129 0.000 3.130 183 V HA 0.860 4.981 4.120 0.000 0.000 0.310 183 V C 0.302 176.385 176.094 -0.019 0.000 1.158 183 V CA -1.345 60.912 62.300 -0.072 0.000 1.029 183 V CB 1.356 33.142 31.823 -0.061 0.000 1.057 183 V HN 0.905 nan 8.190 nan 0.000 0.436 184 T N -0.708 113.849 114.554 0.004 0.000 2.900 184 T HA 0.194 4.544 4.350 0.000 0.000 0.307 184 T C 1.120 175.853 174.700 0.055 0.000 1.065 184 T CA 0.558 62.671 62.100 0.022 0.000 1.105 184 T CB 0.912 69.791 68.868 0.019 0.000 0.979 184 T HN 0.870 nan 8.240 nan 0.000 0.544 185 S N 1.246 116.980 115.700 0.056 0.000 2.442 185 S HA -0.099 4.371 4.470 0.000 0.000 0.236 185 S C 2.226 176.870 174.600 0.074 0.000 1.007 185 S CA 1.109 59.359 58.200 0.083 0.000 0.965 185 S CB -0.546 62.691 63.200 0.062 0.000 0.773 185 S HN 0.958 nan 8.310 nan 0.000 0.504 186 S N 0.405 116.134 115.700 0.049 0.000 2.561 186 S HA 0.017 4.487 4.470 0.000 0.000 0.225 186 S C 1.500 176.125 174.600 0.041 0.000 0.977 186 S CA 0.695 58.914 58.200 0.032 0.000 0.926 186 S CB -0.390 62.822 63.200 0.020 0.000 0.769 186 S HN 0.409 nan 8.310 nan 0.000 0.533 187 T N -0.055 114.543 114.554 0.074 0.000 2.939 187 T HA 0.154 4.504 4.350 0.000 0.000 0.254 187 T C -0.160 174.638 174.700 0.164 0.000 1.041 187 T CA 0.380 62.538 62.100 0.096 0.000 1.142 187 T CB -0.070 68.853 68.868 0.091 0.000 0.874 187 T HN 0.631 nan 8.240 nan 0.000 0.452 188 W N 2.969 124.259 121.300 -0.016 0.000 2.736 188 W HA 0.447 5.107 4.660 0.000 0.000 0.335 188 W C -2.305 174.211 176.519 -0.005 0.000 1.059 188 W CA -2.293 55.045 57.345 -0.010 0.000 1.226 188 W CB 1.648 31.096 29.460 -0.020 0.000 1.416 188 W HN -0.196 nan 8.180 nan 0.000 0.505 189 P HA 0.026 nan 4.420 nan 0.000 0.255 189 P C 0.747 177.720 177.300 -0.544 0.000 1.301 189 P CA 0.505 62.767 63.100 -1.397 0.000 0.817 189 P CB 0.530 31.282 31.700 -1.579 0.000 1.259 190 S N -0.010 115.533 115.700 -0.261 0.000 2.359 190 S HA -0.190 4.280 4.470 0.000 0.000 0.223 190 S C 1.150 175.703 174.600 -0.079 0.000 1.039 190 S CA 1.137 59.260 58.200 -0.129 0.000 1.042 190 S CB -0.461 62.705 63.200 -0.057 0.000 0.915 190 S HN 0.418 nan 8.310 nan 0.000 0.439 191 Q N 1.212 121.002 119.800 -0.017 0.000 2.256 191 Q HA 0.411 4.751 4.340 0.000 0.000 0.257 191 Q C -0.461 175.611 176.000 0.121 0.000 0.936 191 Q CA -0.335 55.497 55.803 0.048 0.000 0.903 191 Q CB 1.314 30.098 28.738 0.076 0.000 1.263 191 Q HN 0.249 nan 8.270 nan 0.000 0.440 192 S N 3.773 119.541 115.700 0.114 0.000 2.560 192 S HA 0.269 4.739 4.470 0.000 0.000 0.284 192 S C -0.264 174.489 174.600 0.255 0.000 1.327 192 S CA -0.113 58.197 58.200 0.183 0.000 1.055 192 S CB 0.147 63.421 63.200 0.123 0.000 0.868 192 S HN 0.560 nan 8.310 nan 0.000 0.506 193 I N 3.662 124.436 120.570 0.340 0.000 2.478 193 I HA 0.302 4.472 4.170 0.000 0.000 0.287 193 I C -0.511 175.788 176.117 0.304 0.000 1.042 193 I CA -0.406 61.065 61.300 0.285 0.000 1.067 193 I CB 2.375 40.479 38.000 0.173 0.000 1.233 193 I HN 0.531 nan 8.210 nan 0.000 0.431 194 T N 4.241 118.973 114.554 0.297 0.000 2.876 194 T HA 0.236 4.586 4.350 0.000 0.000 0.289 194 T C -0.876 173.908 174.700 0.141 0.000 1.014 194 T CA -0.383 61.846 62.100 0.215 0.000 0.986 194 T CB 1.883 70.822 68.868 0.118 0.000 1.021 194 T HN 0.618 nan 8.240 nan 0.000 0.458 195 c N 3.995 122.541 118.600 -0.089 0.000 2.347 195 c HA 0.580 5.150 4.570 0.000 0.000 0.353 195 c C -0.209 173.688 174.090 -0.322 0.000 1.273 195 c CA -0.691 55.309 56.329 -0.548 0.000 1.861 195 c CB -1.506 40.606 42.510 -0.663 0.000 2.420 195 c HN 0.930 nan 8.230 nan 0.000 0.542 196 N N 3.857 122.352 118.700 -0.341 0.000 2.417 196 N HA 0.601 5.341 4.740 0.000 0.000 0.274 196 N C -1.366 174.006 175.510 -0.231 0.000 0.987 196 N CA -0.513 52.411 53.050 -0.209 0.000 0.912 196 N CB 1.827 40.231 38.487 -0.139 0.000 1.177 196 N HN 0.452 nan 8.380 nan 0.000 0.490 197 V N 1.099 120.900 119.914 -0.189 0.000 2.487 197 V HA 0.810 4.930 4.120 0.000 0.000 0.298 197 V C -0.403 175.608 176.094 -0.139 0.000 1.028 197 V CA -0.822 61.365 62.300 -0.188 0.000 0.860 197 V CB 1.356 33.053 31.823 -0.209 0.000 0.991 197 V HN 0.786 nan 8.190 nan 0.000 0.427 198 A N 3.053 125.797 122.820 -0.128 0.000 2.342 198 A HA 0.727 5.047 4.320 0.000 0.000 0.323 198 A C -0.647 176.902 177.584 -0.058 0.000 1.125 198 A CA -0.490 51.497 52.037 -0.084 0.000 0.785 198 A CB 0.835 19.787 19.000 -0.079 0.000 1.221 198 A HN 0.997 nan 8.150 nan 0.000 0.463 199 H N 4.248 123.223 119.070 -0.158 0.000 2.675 199 H HA 0.276 4.832 4.556 0.000 0.000 0.258 199 H C -2.298 172.967 175.328 -0.105 0.000 1.271 199 H CA -1.881 54.065 56.048 -0.169 0.000 1.462 199 H CB 1.558 31.215 29.762 -0.175 0.000 1.467 199 H HN 0.381 nan 8.280 nan 0.000 0.501 200 P HA -0.191 nan 4.420 nan 0.000 0.217 200 P C 1.392 178.515 177.300 -0.294 0.000 1.151 200 P CA 1.951 64.920 63.100 -0.218 0.000 0.849 200 P CB 0.232 31.834 31.700 -0.164 0.000 0.787 201 A N -0.260 122.255 122.820 -0.509 0.000 1.972 201 A HA -0.160 4.160 4.320 0.000 0.000 0.219 201 A C 2.102 179.515 177.584 -0.285 0.000 1.169 201 A CA 2.198 53.994 52.037 -0.403 0.000 0.635 201 A CB -1.299 17.432 19.000 -0.447 0.000 0.810 201 A HN 0.363 nan 8.150 nan 0.000 0.446 202 S N -2.014 113.486 115.700 -0.334 0.000 2.557 202 S HA 0.290 4.760 4.470 0.000 0.000 0.223 202 S C 0.497 175.078 174.600 -0.032 0.000 0.969 202 S CA 0.665 58.834 58.200 -0.051 0.000 0.927 202 S CB -0.304 63.001 63.200 0.174 0.000 0.806 202 S HN 0.790 nan 8.310 nan 0.000 0.489 203 S N 1.298 116.950 115.700 -0.081 0.000 3.682 203 S HA -0.134 4.336 4.470 0.000 0.000 0.354 203 S C 0.309 174.895 174.600 -0.023 0.000 1.034 203 S CA 0.961 59.130 58.200 -0.050 0.000 1.084 203 S CB -2.627 60.554 63.200 -0.033 0.000 0.903 203 S HN 1.167 nan 8.310 nan 0.000 0.470 204 T N -1.712 112.835 114.554 -0.012 0.000 2.908 204 T HA 0.769 5.119 4.350 0.000 0.000 0.290 204 T C -0.915 173.777 174.700 -0.013 0.000 1.034 204 T CA -0.906 61.196 62.100 0.004 0.000 1.010 204 T CB 2.666 71.557 68.868 0.039 0.000 1.068 204 T HN 0.352 nan 8.240 nan 0.000 0.481 205 K N 1.548 121.932 120.400 -0.026 0.000 2.565 205 K HA 0.579 4.899 4.320 0.000 0.000 0.251 205 K C -1.511 175.061 176.600 -0.046 0.000 0.956 205 K CA -0.835 55.425 56.287 -0.045 0.000 0.809 205 K CB 2.012 34.485 32.500 -0.045 0.000 1.267 205 K HN 0.825 nan 8.250 nan 0.000 0.438 206 V N -0.416 119.459 119.914 -0.065 0.000 2.876 206 V HA 0.662 4.782 4.120 0.000 0.000 0.312 206 V C -1.257 174.794 176.094 -0.073 0.000 1.085 206 V CA -0.814 61.450 62.300 -0.060 0.000 0.945 206 V CB 2.030 33.814 31.823 -0.064 0.000 1.017 206 V HN 0.681 nan 8.190 nan 0.000 0.428 207 D N 2.178 122.549 120.400 -0.049 0.000 2.256 207 D HA 0.673 5.313 4.640 0.000 0.000 0.246 207 D C -0.846 175.440 176.300 -0.024 0.000 1.042 207 D CA -0.296 53.678 54.000 -0.045 0.000 0.841 207 D CB 2.335 43.123 40.800 -0.019 0.000 1.223 207 D HN 0.720 nan 8.370 nan 0.000 0.470 208 K N 1.504 121.890 120.400 -0.023 0.000 2.613 208 K HA 0.222 4.543 4.320 0.000 0.000 0.248 208 K C -0.866 175.774 176.600 0.066 0.000 0.959 208 K CA -0.690 55.608 56.287 0.018 0.000 0.855 208 K CB 1.191 33.693 32.500 0.003 0.000 1.143 208 K HN 0.185 nan 8.250 nan 0.000 0.437 209 K N 5.211 125.670 120.400 0.098 0.000 2.270 209 K HA 0.239 4.559 4.320 0.000 0.000 0.276 209 K C -0.004 176.710 176.600 0.190 0.000 1.023 209 K CA -0.571 55.807 56.287 0.152 0.000 0.955 209 K CB 0.502 33.087 32.500 0.143 0.000 0.975 209 K HN 0.486 nan 8.250 nan 0.000 0.471 210 I N 0.000 120.722 120.570 0.253 0.000 2.984 210 I HA 0.000 4.170 4.170 0.000 0.000 0.288 210 I CA 0.000 61.448 61.300 0.247 0.000 1.566 210 I CB 0.000 38.061 38.000 0.101 0.000 1.214 210 I HN 0.000 nan 8.210 nan 0.000 0.494