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 1idr_1_A DATA FIRST_RESID 2 DATA SEQUENCE GLLSRLRKRE PISIYDKIGG HEAIEVVVED FYVRVLADDQ LSAFFSGTNM DATA SEQUENCE SRLKGKQVEF FAAALGGPEP YTGAPMKQVH QGRGITMHHF SLVAGHLADA DATA SEQUENCE LTAAGVPSET ITEILGVIAP LAVDVTS 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.925 174.900 0.042 0.000 0.946 2 G CA 0.000 45.126 45.100 0.044 0.000 0.502 3 L N 0.100 121.356 121.223 0.054 0.000 2.127 3 L HA 0.135 4.474 4.340 -0.000 0.000 0.211 3 L C 2.482 179.366 176.870 0.024 0.000 1.089 3 L CA 1.910 56.776 54.840 0.043 0.000 0.757 3 L CB -0.623 41.461 42.059 0.041 0.000 0.899 3 L HN 0.544 nan 8.230 nan 0.000 0.434 4 L N -1.604 119.631 121.223 0.020 0.000 2.072 4 L HA -0.155 4.185 4.340 -0.000 0.000 0.205 4 L C 2.656 179.531 176.870 0.009 0.000 1.079 4 L CA 1.366 56.214 54.840 0.012 0.000 0.752 4 L CB -0.621 41.444 42.059 0.010 0.000 0.906 4 L HN 0.346 nan 8.230 nan 0.000 0.436 5 S N -0.163 115.543 115.700 0.010 0.000 2.368 5 S HA -0.156 4.314 4.470 -0.000 0.000 0.224 5 S C 2.134 176.737 174.600 0.004 0.000 1.029 5 S CA 1.048 59.251 58.200 0.006 0.000 0.988 5 S CB -0.054 63.149 63.200 0.005 0.000 0.838 5 S HN 0.300 nan 8.310 nan 0.000 0.462 6 R N 0.360 120.864 120.500 0.007 0.000 2.091 6 R HA -0.023 4.317 4.340 -0.000 0.000 0.238 6 R C 2.353 178.655 176.300 0.003 0.000 1.136 6 R CA 1.632 57.734 56.100 0.004 0.000 0.959 6 R CB -0.600 29.705 30.300 0.008 0.000 0.856 6 R HN 0.420 nan 8.270 nan 0.000 0.437 7 L N 0.240 121.466 121.223 0.005 0.000 2.093 7 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 7 L C 2.481 179.352 176.870 0.001 0.000 1.085 7 L CA 1.240 56.082 54.840 0.003 0.000 0.755 7 L CB -0.346 41.716 42.059 0.004 0.000 0.904 7 L HN 0.151 nan 8.230 nan 0.000 0.435 8 R N 0.187 120.688 120.500 0.001 0.000 2.193 8 R HA -0.109 4.230 4.340 -0.000 0.000 0.229 8 R C 1.464 177.763 176.300 -0.001 0.000 1.110 8 R CA 0.766 56.867 56.100 0.000 0.000 0.988 8 R CB -0.092 30.208 30.300 0.001 0.000 0.871 8 R HN 0.327 nan 8.270 nan 0.000 0.458 9 K N 0.399 120.798 120.400 -0.001 0.000 2.387 9 K HA 0.128 4.448 4.320 -0.000 0.000 0.198 9 K C 0.021 176.619 176.600 -0.003 0.000 1.022 9 K CA -0.091 56.194 56.287 -0.003 0.000 1.128 9 K CB 0.521 33.019 32.500 -0.004 0.000 0.853 9 K HN 0.091 nan 8.250 nan 0.000 0.523 10 R N 1.437 121.936 120.500 -0.003 0.000 3.641 10 R HA -0.165 4.175 4.340 -0.000 0.000 0.286 10 R C -0.924 175.373 176.300 -0.004 0.000 1.153 10 R CA 0.715 56.813 56.100 -0.003 0.000 0.775 10 R CB -1.880 28.418 30.300 -0.003 0.000 1.215 10 R HN 0.389 nan 8.270 nan 0.000 0.474 11 E N 1.721 121.919 120.200 -0.004 0.000 2.249 11 E HA 0.231 4.581 4.350 -0.000 0.000 0.280 11 E C -1.848 174.749 176.600 -0.004 0.000 1.016 11 E CA -1.944 54.453 56.400 -0.006 0.000 0.830 11 E CB 0.842 30.537 29.700 -0.008 0.000 1.081 11 E HN 0.029 nan 8.360 nan 0.000 0.395 12 P HA 0.052 nan 4.420 nan 0.000 0.269 12 P C -0.263 177.036 177.300 -0.002 0.000 1.209 12 P CA 0.095 63.192 63.100 -0.005 0.000 0.776 12 P CB 0.713 32.408 31.700 -0.008 0.000 0.876 13 I N 1.848 122.418 120.570 0.000 0.000 2.533 13 I HA -0.025 4.145 4.170 -0.000 0.000 0.284 13 I C 1.567 177.688 176.117 0.006 0.000 1.109 13 I CA 0.072 61.376 61.300 0.007 0.000 1.412 13 I CB 0.334 38.336 38.000 0.004 0.000 1.396 13 I HN 0.436 nan 8.210 nan 0.000 0.543 14 S N 6.136 121.848 115.700 0.020 0.000 2.608 14 S HA 0.287 4.757 4.470 -0.000 0.000 0.261 14 S C 1.192 175.803 174.600 0.018 0.000 1.314 14 S CA -0.653 57.558 58.200 0.019 0.000 0.992 14 S CB 1.197 64.418 63.200 0.036 0.000 0.935 14 S HN 0.530 nan 8.310 nan 0.000 0.564 15 I N 0.205 120.773 120.570 -0.004 0.000 2.142 15 I HA -0.168 4.002 4.170 -0.000 0.000 0.240 15 I C 2.347 178.449 176.117 -0.026 0.000 1.078 15 I CA 1.939 63.219 61.300 -0.034 0.000 1.343 15 I CB -0.641 37.316 38.000 -0.072 0.000 1.046 15 I HN 0.839 nan 8.210 nan 0.000 0.405 16 Y N 2.046 122.259 120.300 -0.145 0.000 2.062 16 Y HA -0.426 4.124 4.550 -0.000 0.000 0.273 16 Y C 2.241 178.091 175.900 -0.083 0.000 1.206 16 Y CA 2.294 60.312 58.100 -0.137 0.000 1.125 16 Y CB -0.382 38.010 38.460 -0.115 0.000 0.951 16 Y HN 0.228 nan 8.280 nan 0.000 0.501 17 D N -0.256 120.208 120.400 0.107 0.000 2.123 17 D HA -0.151 4.489 4.640 -0.000 0.000 0.200 17 D C 2.101 178.366 176.300 -0.058 0.000 0.976 17 D CA 1.824 55.837 54.000 0.021 0.000 0.831 17 D CB -0.304 40.556 40.800 0.099 0.000 0.974 17 D HN 0.665 nan 8.370 nan 0.000 0.469 18 K N 1.203 121.577 120.400 -0.043 0.000 2.288 18 K HA -0.039 4.281 4.320 -0.000 0.000 0.201 18 K C 1.972 178.530 176.600 -0.070 0.000 1.048 18 K CA 0.819 57.077 56.287 -0.048 0.000 0.956 18 K CB -0.327 32.154 32.500 -0.031 0.000 0.746 18 K HN 0.279 nan 8.250 nan 0.000 0.461 19 I N -3.276 117.231 120.570 -0.106 0.000 3.793 19 I HA 0.408 4.578 4.170 -0.000 0.000 0.315 19 I C 0.660 176.696 176.117 -0.135 0.000 1.275 19 I CA 0.148 61.382 61.300 -0.110 0.000 1.214 19 I CB 0.440 38.369 38.000 -0.118 0.000 1.018 19 I HN 0.273 nan 8.210 nan 0.000 0.439 20 G N 0.852 109.551 108.800 -0.169 0.000 2.143 20 G HA2 0.061 4.021 3.960 -0.000 0.000 0.175 20 G HA3 0.061 4.021 3.960 -0.000 0.000 0.175 20 G C 0.690 175.430 174.900 -0.267 0.000 1.004 20 G CA -0.226 44.775 45.100 -0.165 0.000 0.671 20 G HN 1.254 nan 8.290 nan 0.000 0.512 21 G N -0.402 108.089 108.800 -0.516 0.000 2.575 21 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.267 21 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.267 21 G C 0.566 175.077 174.900 -0.649 0.000 1.264 21 G CA 1.288 45.795 45.100 -0.988 0.000 0.935 21 G HN 1.869 nan 8.290 nan 0.000 0.568 22 H N 0.481 119.313 119.070 -0.397 0.000 2.352 22 H HA -0.040 4.516 4.556 -0.000 0.000 0.299 22 H C 2.563 177.870 175.328 -0.035 0.000 1.097 22 H CA 2.662 58.685 56.048 -0.041 0.000 1.311 22 H CB -0.070 29.765 29.762 0.122 0.000 1.377 22 H HN 0.664 nan 8.280 nan 0.000 0.504 23 E N -0.164 120.075 120.200 0.065 0.000 2.077 23 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 23 E C 2.414 178.984 176.600 -0.051 0.000 0.989 23 E CA 0.770 57.189 56.400 0.032 0.000 0.800 23 E CB -0.169 29.557 29.700 0.044 0.000 0.746 23 E HN 0.640 nan 8.360 nan 0.000 0.452 24 A N 1.326 124.089 122.820 -0.095 0.000 1.902 24 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 24 A C 2.176 179.718 177.584 -0.069 0.000 1.181 24 A CA 1.035 53.020 52.037 -0.087 0.000 0.623 24 A CB -0.518 18.408 19.000 -0.123 0.000 0.818 24 A HN 0.139 nan 8.150 nan 0.000 0.443 25 I N -0.539 119.965 120.570 -0.111 0.000 2.252 25 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 25 I C 2.467 178.578 176.117 -0.009 0.000 1.102 25 I CA 1.468 62.756 61.300 -0.021 0.000 1.385 25 I CB -0.733 37.250 38.000 -0.028 0.000 1.064 25 I HN 0.480 nan 8.210 nan 0.000 0.414 26 E N 0.571 120.700 120.200 -0.118 0.000 2.058 26 E HA -0.196 4.154 4.350 -0.000 0.000 0.194 26 E C 2.351 178.960 176.600 0.016 0.000 0.997 26 E CA 1.374 57.737 56.400 -0.060 0.000 0.801 26 E CB -0.029 29.623 29.700 -0.080 0.000 0.746 26 E HN 0.275 nan 8.360 nan 0.000 0.450 27 V N 0.809 120.728 119.914 0.009 0.000 2.295 27 V HA -0.230 3.890 4.120 -0.000 0.000 0.246 27 V C 2.373 178.492 176.094 0.042 0.000 1.049 27 V CA 1.274 63.589 62.300 0.025 0.000 1.024 27 V CB -0.306 31.525 31.823 0.013 0.000 0.648 27 V HN 0.127 nan 8.190 nan 0.000 0.447 28 V N -0.229 119.712 119.914 0.045 0.000 2.255 28 V HA -0.253 3.867 4.120 -0.000 0.000 0.247 28 V C 2.420 178.557 176.094 0.072 0.000 1.051 28 V CA 2.157 64.491 62.300 0.057 0.000 1.018 28 V CB -0.533 31.340 31.823 0.083 0.000 0.641 28 V HN 0.412 nan 8.190 nan 0.000 0.445 29 V N -0.093 119.874 119.914 0.089 0.000 2.407 29 V HA -0.248 3.872 4.120 -0.000 0.000 0.248 29 V C 2.532 178.768 176.094 0.236 0.000 1.055 29 V CA 2.172 64.564 62.300 0.154 0.000 1.049 29 V CB -0.622 31.313 31.823 0.185 0.000 0.662 29 V HN 0.620 nan 8.190 nan 0.000 0.455 30 E N 0.865 121.157 120.200 0.152 0.000 2.051 30 E HA -0.254 4.095 4.350 -0.000 0.000 0.192 30 E C 1.867 178.523 176.600 0.093 0.000 0.991 30 E CA 1.877 58.350 56.400 0.122 0.000 0.799 30 E CB -0.459 29.283 29.700 0.070 0.000 0.748 30 E HN 0.613 nan 8.360 nan 0.000 0.449 31 D N -1.094 119.351 120.400 0.075 0.000 2.144 31 D HA -0.168 4.472 4.640 -0.000 0.000 0.199 31 D C 1.749 178.072 176.300 0.038 0.000 0.984 31 D CA 1.005 55.032 54.000 0.045 0.000 0.834 31 D CB -0.402 40.424 40.800 0.044 0.000 0.955 31 D HN 0.265 nan 8.370 nan 0.000 0.465 32 F N 0.217 120.088 119.950 -0.133 0.000 2.065 32 F HA -0.257 4.270 4.527 -0.000 0.000 0.298 32 F C 1.806 177.396 175.800 -0.351 0.000 1.112 32 F CA 1.668 59.506 58.000 -0.270 0.000 1.212 32 F CB -0.901 37.857 39.000 -0.404 0.000 0.975 32 F HN 0.061 nan 8.300 nan 0.000 0.476 33 Y N -0.723 119.362 120.300 -0.358 0.000 2.373 33 Y HA -0.112 4.438 4.550 -0.000 0.000 0.293 33 Y C 2.396 178.052 175.900 -0.406 0.000 1.129 33 Y CA 0.998 58.763 58.100 -0.559 0.000 1.226 33 Y CB -0.461 37.756 38.460 -0.405 0.000 1.000 33 Y HN -0.078 nan 8.280 nan 0.000 0.549 34 V N 0.281 120.121 119.914 -0.123 0.000 2.287 34 V HA -0.352 3.768 4.120 -0.000 0.000 0.248 34 V C 2.204 178.175 176.094 -0.205 0.000 1.053 34 V CA 2.056 64.283 62.300 -0.122 0.000 1.027 34 V CB -0.533 31.249 31.823 -0.068 0.000 0.646 34 V HN 0.362 nan 8.190 nan 0.000 0.447 35 R N -0.454 119.884 120.500 -0.270 0.000 2.083 35 R HA -0.131 4.209 4.340 -0.000 0.000 0.237 35 R C 2.250 178.117 176.300 -0.723 0.000 1.137 35 R CA 1.544 57.392 56.100 -0.421 0.000 0.951 35 R CB -0.727 29.371 30.300 -0.337 0.000 0.851 35 R HN 0.390 nan 8.270 nan 0.000 0.434 36 V N 1.575 121.034 119.914 -0.758 0.000 2.343 36 V HA -0.203 3.917 4.120 -0.000 0.000 0.247 36 V C 2.217 178.110 176.094 -0.335 0.000 1.051 36 V CA 1.616 63.518 62.300 -0.664 0.000 1.036 36 V CB -0.363 31.006 31.823 -0.757 0.000 0.654 36 V HN 0.302 nan 8.190 nan 0.000 0.451 37 L N -0.096 120.958 121.223 -0.283 0.000 2.362 37 L HA -0.037 4.303 4.340 -0.000 0.000 0.219 37 L C 2.332 179.150 176.870 -0.086 0.000 1.134 37 L CA 1.076 55.835 54.840 -0.134 0.000 0.807 37 L CB -0.532 41.449 42.059 -0.131 0.000 0.927 37 L HN 0.361 nan 8.230 nan 0.000 0.447 38 A N -1.758 120.982 122.820 -0.133 0.000 2.238 38 A HA -0.039 4.281 4.320 -0.000 0.000 0.210 38 A C 0.714 178.273 177.584 -0.042 0.000 1.179 38 A CA 0.015 52.005 52.037 -0.078 0.000 0.827 38 A CB -0.110 18.839 19.000 -0.085 0.000 0.856 38 A HN 0.189 nan 8.150 nan 0.000 0.488 39 D N 0.929 121.294 120.400 -0.058 0.000 2.339 39 D HA 0.126 4.766 4.640 -0.000 0.000 0.241 39 D C 0.234 176.588 176.300 0.090 0.000 1.183 39 D CA -0.097 53.930 54.000 0.045 0.000 0.859 39 D CB 0.927 41.787 40.800 0.100 0.000 1.067 39 D HN 0.338 nan 8.370 nan 0.000 0.484 40 D N 2.704 123.159 120.400 0.091 0.000 2.309 40 D HA -0.204 4.436 4.640 -0.000 0.000 0.212 40 D C 1.067 177.451 176.300 0.141 0.000 0.968 40 D CA 0.977 55.034 54.000 0.095 0.000 0.882 40 D CB 0.094 40.937 40.800 0.072 0.000 0.918 40 D HN 0.328 nan 8.370 nan 0.000 0.503 41 Q N -0.526 119.386 119.800 0.187 0.000 2.435 41 Q HA 0.141 4.480 4.340 -0.000 0.000 0.207 41 Q C 1.835 178.061 176.000 0.376 0.000 0.956 41 Q CA 0.468 56.438 55.803 0.278 0.000 0.917 41 Q CB 0.549 29.470 28.738 0.306 0.000 0.997 41 Q HN 0.485 nan 8.270 nan 0.000 0.497 42 L N -1.146 120.267 121.223 0.317 0.000 2.730 42 L HA 0.053 4.393 4.340 -0.000 0.000 0.236 42 L C 2.225 179.368 176.870 0.455 0.000 1.061 42 L CA 0.608 55.696 54.840 0.413 0.000 0.898 42 L CB -0.220 42.013 42.059 0.290 0.000 1.270 42 L HN 0.036 nan 8.230 nan 0.000 0.500 43 S N 1.409 117.281 115.700 0.286 0.000 2.387 43 S HA -0.230 4.240 4.470 -0.000 0.000 0.230 43 S C 2.092 176.839 174.600 0.245 0.000 1.035 43 S CA 1.187 59.549 58.200 0.269 0.000 1.014 43 S CB -0.485 62.791 63.200 0.125 0.000 0.836 43 S HN 0.329 nan 8.310 nan 0.000 0.466 44 A N 0.715 123.595 122.820 0.100 0.000 2.019 44 A HA 0.114 4.434 4.320 -0.000 0.000 0.219 44 A C 1.810 179.306 177.584 -0.146 0.000 1.164 44 A CA 1.181 53.186 52.037 -0.052 0.000 0.644 44 A CB -1.106 17.795 19.000 -0.165 0.000 0.805 44 A HN 0.572 nan 8.150 nan 0.000 0.449 45 F N -1.673 118.171 119.950 -0.177 0.000 2.333 45 F HA -0.063 4.464 4.527 -0.000 0.000 0.300 45 F C 1.301 176.779 175.800 -0.536 0.000 1.083 45 F CA 1.083 58.824 58.000 -0.432 0.000 1.395 45 F CB -0.273 38.306 39.000 -0.702 0.000 1.056 45 F HN 0.258 nan 8.300 nan 0.000 0.529 46 F N -1.943 118.082 119.950 0.125 0.000 2.653 46 F HA 0.139 4.666 4.527 -0.000 0.000 0.304 46 F C 2.109 177.910 175.800 0.003 0.000 1.092 46 F CA 0.029 58.060 58.000 0.052 0.000 1.279 46 F CB -0.417 38.602 39.000 0.033 0.000 1.044 46 F HN -0.186 nan 8.300 nan 0.000 0.564 47 S N 0.656 116.415 115.700 0.098 0.000 2.387 47 S HA -0.185 4.285 4.470 -0.000 0.000 0.230 47 S C 2.177 176.794 174.600 0.029 0.000 1.035 47 S CA 1.833 60.060 58.200 0.044 0.000 1.014 47 S CB -0.544 62.650 63.200 -0.011 0.000 0.836 47 S HN 0.435 nan 8.310 nan 0.000 0.466 48 G N 0.178 108.989 108.800 0.019 0.000 3.284 48 G HA2 0.312 4.271 3.960 -0.000 0.000 0.236 48 G HA3 0.312 4.271 3.960 -0.000 0.000 0.236 48 G C -0.004 174.909 174.900 0.022 0.000 1.158 48 G CA -0.099 45.007 45.100 0.009 0.000 0.774 48 G HN 0.471 nan 8.290 nan 0.000 0.545 49 T N 0.866 115.451 114.554 0.053 0.000 2.829 49 T HA 0.227 4.577 4.350 -0.000 0.000 0.282 49 T C -0.188 174.519 174.700 0.012 0.000 0.990 49 T CA -0.614 61.519 62.100 0.054 0.000 1.028 49 T CB 1.610 70.564 68.868 0.145 0.000 0.951 49 T HN 0.120 nan 8.240 nan 0.000 0.460 50 N N 3.868 122.563 118.700 -0.007 0.000 2.421 50 N HA 0.039 4.779 4.740 -0.000 0.000 0.260 50 N C 1.239 176.710 175.510 -0.065 0.000 1.173 50 N CA -0.366 52.667 53.050 -0.029 0.000 0.960 50 N CB 0.288 38.762 38.487 -0.023 0.000 1.273 50 N HN 0.460 nan 8.380 nan 0.000 0.497 51 M N 1.348 120.888 119.600 -0.099 0.000 2.213 51 M HA -0.118 4.362 4.480 -0.000 0.000 0.263 51 M C 1.625 177.822 176.300 -0.171 0.000 1.062 51 M CA 0.921 56.103 55.300 -0.196 0.000 1.105 51 M CB -1.121 31.344 32.600 -0.225 0.000 1.385 51 M HN 0.398 nan 8.290 nan 0.000 0.417 52 S N 0.249 115.892 115.700 -0.095 0.000 2.370 52 S HA -0.163 4.307 4.470 -0.000 0.000 0.226 52 S C 1.983 176.557 174.600 -0.044 0.000 1.033 52 S CA 1.471 59.635 58.200 -0.059 0.000 1.011 52 S CB -0.387 62.795 63.200 -0.031 0.000 0.852 52 S HN 0.470 nan 8.310 nan 0.000 0.457 53 R N 0.654 121.130 120.500 -0.040 0.000 2.066 53 R HA -0.063 4.277 4.340 -0.000 0.000 0.232 53 R C 2.344 178.636 176.300 -0.013 0.000 1.131 53 R CA 1.166 57.256 56.100 -0.016 0.000 0.955 53 R CB -0.506 29.786 30.300 -0.014 0.000 0.851 53 R HN 0.332 nan 8.270 nan 0.000 0.432 54 L N 1.960 123.148 121.223 -0.057 0.000 1.956 54 L HA -0.230 4.110 4.340 -0.000 0.000 0.216 54 L C 1.836 178.667 176.870 -0.064 0.000 1.073 54 L CA 2.040 56.837 54.840 -0.073 0.000 0.762 54 L CB -0.670 41.267 42.059 -0.203 0.000 0.889 54 L HN 0.149 nan 8.230 nan 0.000 0.433 55 K N -0.507 119.783 120.400 -0.184 0.000 2.127 55 K HA -0.174 4.146 4.320 -0.000 0.000 0.208 55 K C 2.019 178.674 176.600 0.092 0.000 1.047 55 K CA 1.412 57.678 56.287 -0.035 0.000 0.927 55 K CB -1.004 31.464 32.500 -0.053 0.000 0.716 55 K HN 0.608 nan 8.250 nan 0.000 0.450 56 G N 2.482 111.322 108.800 0.066 0.000 2.421 56 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.216 56 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.216 56 G C 1.485 176.485 174.900 0.167 0.000 1.171 56 G CA 0.600 45.766 45.100 0.109 0.000 0.775 56 G HN 0.123 nan 8.290 nan 0.000 0.543 57 K N 0.218 120.720 120.400 0.171 0.000 2.097 57 K HA -0.073 4.247 4.320 -0.000 0.000 0.206 57 K C 2.421 179.261 176.600 0.399 0.000 1.049 57 K CA 1.273 57.729 56.287 0.282 0.000 0.933 57 K CB -0.434 32.217 32.500 0.252 0.000 0.717 57 K HN 0.382 nan 8.250 nan 0.000 0.442 58 Q N 0.927 120.919 119.800 0.320 0.000 2.167 58 Q HA -0.036 4.304 4.340 -0.000 0.000 0.202 58 Q C 1.946 178.150 176.000 0.340 0.000 0.970 58 Q CA 0.909 56.918 55.803 0.343 0.000 0.855 58 Q CB -0.098 28.875 28.738 0.391 0.000 0.911 58 Q HN 0.026 nan 8.270 nan 0.000 0.438 59 V N 0.642 120.726 119.914 0.284 0.000 2.343 59 V HA -0.260 3.860 4.120 -0.000 0.000 0.247 59 V C 1.941 178.204 176.094 0.281 0.000 1.051 59 V CA 2.209 64.653 62.300 0.240 0.000 1.036 59 V CB -0.442 31.464 31.823 0.139 0.000 0.654 59 V HN 0.436 nan 8.190 nan 0.000 0.451 60 E N -0.685 119.708 120.200 0.321 0.000 2.028 60 E HA -0.223 4.127 4.350 -0.000 0.000 0.191 60 E C 2.046 178.837 176.600 0.318 0.000 0.988 60 E CA 1.542 58.144 56.400 0.337 0.000 0.799 60 E CB -0.275 29.662 29.700 0.394 0.000 0.755 60 E HN 0.569 nan 8.360 nan 0.000 0.447 61 F N 0.705 120.795 119.950 0.232 0.000 2.065 61 F HA -0.266 4.261 4.527 -0.000 0.000 0.298 61 F C 2.068 177.921 175.800 0.088 0.000 1.112 61 F CA 1.385 59.347 58.000 -0.063 0.000 1.212 61 F CB -0.194 38.678 39.000 -0.213 0.000 0.975 61 F HN -0.015 nan 8.300 nan 0.000 0.476 62 F N 0.688 120.717 119.950 0.132 0.000 2.146 62 F HA -0.031 4.496 4.527 -0.000 0.000 0.298 62 F C 2.417 178.215 175.800 -0.002 0.000 1.096 62 F CA 1.030 59.063 58.000 0.054 0.000 1.275 62 F CB -1.292 37.750 39.000 0.070 0.000 1.008 62 F HN 0.035 nan 8.300 nan 0.000 0.480 63 A N 0.177 123.077 122.820 0.134 0.000 1.883 63 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 63 A C 2.458 179.977 177.584 -0.110 0.000 1.186 63 A CA 2.236 54.334 52.037 0.101 0.000 0.624 63 A CB -1.534 17.602 19.000 0.225 0.000 0.822 63 A HN 0.413 nan 8.150 nan 0.000 0.444 64 A N -0.432 122.299 122.820 -0.147 0.000 1.930 64 A HA 0.214 4.534 4.320 -0.000 0.000 0.217 64 A C 2.464 179.882 177.584 -0.277 0.000 1.175 64 A CA 1.920 53.823 52.037 -0.224 0.000 0.627 64 A CB -0.916 17.964 19.000 -0.200 0.000 0.815 64 A HN 1.091 nan 8.150 nan 0.000 0.443 65 A N -0.446 122.160 122.820 -0.357 0.000 1.972 65 A HA 0.057 4.377 4.320 -0.000 0.000 0.219 65 A C 1.826 179.287 177.584 -0.206 0.000 1.169 65 A CA 1.348 53.193 52.037 -0.320 0.000 0.635 65 A CB -0.406 18.417 19.000 -0.294 0.000 0.810 65 A HN 0.466 nan 8.150 nan 0.000 0.446 66 L N -1.741 119.350 121.223 -0.219 0.000 2.667 66 L HA 0.317 4.657 4.340 -0.000 0.000 0.232 66 L C 1.434 178.245 176.870 -0.098 0.000 1.138 66 L CA 0.477 55.210 54.840 -0.177 0.000 0.921 66 L CB 0.118 42.010 42.059 -0.278 0.000 1.180 66 L HN 0.554 nan 8.230 nan 0.000 0.487 67 G N -0.317 108.390 108.800 -0.156 0.000 2.184 67 G HA2 -0.198 3.761 3.960 -0.000 0.000 0.206 67 G HA3 -0.198 3.761 3.960 -0.000 0.000 0.206 67 G C 0.588 175.275 174.900 -0.354 0.000 0.995 67 G CA -0.357 44.641 45.100 -0.170 0.000 0.651 67 G HN 0.471 nan 8.290 nan 0.000 0.511 68 G N 0.372 108.761 108.800 -0.685 0.000 2.636 68 G HA2 0.515 4.474 3.960 -0.000 0.000 0.246 68 G HA3 0.515 4.474 3.960 -0.000 0.000 0.246 68 G C -0.385 174.165 174.900 -0.583 0.000 1.216 68 G CA 0.000 44.284 45.100 -1.360 0.000 0.854 68 G HN 0.200 nan 8.290 nan 0.000 0.572 69 P HA 0.127 nan 4.420 nan 0.000 0.257 69 P C 0.023 177.253 177.300 -0.117 0.000 1.241 69 P CA 0.105 63.083 63.100 -0.204 0.000 0.816 69 P CB 0.568 32.185 31.700 -0.139 0.000 1.150 70 E N 2.206 122.345 120.200 -0.102 0.000 2.373 70 E HA 0.218 4.568 4.350 -0.000 0.000 0.267 70 E C -2.097 174.515 176.600 0.021 0.000 1.032 70 E CA -1.612 54.786 56.400 -0.003 0.000 0.889 70 E CB -0.610 29.137 29.700 0.078 0.000 0.984 70 E HN 0.240 nan 8.360 nan 0.000 0.425 71 P HA -0.018 nan 4.420 nan 0.000 0.275 71 P C -1.222 176.166 177.300 0.147 0.000 1.227 71 P CA -0.264 62.879 63.100 0.071 0.000 0.781 71 P CB 0.235 31.961 31.700 0.042 0.000 0.906 72 Y N 2.325 122.649 120.300 0.039 0.000 2.393 72 Y HA 0.255 4.805 4.550 -0.000 0.000 0.338 72 Y C 1.145 177.101 175.900 0.092 0.000 1.029 72 Y CA -0.152 58.002 58.100 0.091 0.000 1.239 72 Y CB 0.497 39.025 38.460 0.113 0.000 1.170 72 Y HN 0.412 nan 8.280 nan 0.000 0.515 73 T N 1.930 116.283 114.554 -0.336 0.000 3.186 73 T HA 0.441 4.790 4.350 -0.000 0.000 0.257 73 T C 0.683 175.050 174.700 -0.555 0.000 1.029 73 T CA 0.076 61.965 62.100 -0.351 0.000 0.916 73 T CB -0.524 68.266 68.868 -0.131 0.000 1.041 73 T HN 0.715 nan 8.240 nan 0.000 0.562 74 G N 0.786 108.800 108.800 -1.311 0.000 2.568 74 G HA2 0.687 4.647 3.960 -0.000 0.000 0.293 74 G HA3 0.687 4.647 3.960 -0.000 0.000 0.293 74 G C -0.179 174.484 174.900 -0.396 0.000 1.347 74 G CA -0.637 44.003 45.100 -0.766 0.000 1.039 74 G HN 0.601 nan 8.290 nan 0.000 0.523 75 A N -0.359 122.457 122.820 -0.006 0.000 2.271 75 A HA 0.750 5.070 4.320 -0.000 0.000 0.288 75 A C -2.267 175.483 177.584 0.276 0.000 1.094 75 A CA -1.091 51.005 52.037 0.099 0.000 0.828 75 A CB 0.281 19.315 19.000 0.057 0.000 1.091 75 A HN 0.448 nan 8.150 nan 0.000 0.493 76 P HA 0.091 nan 4.420 nan 0.000 0.271 76 P C 0.943 178.358 177.300 0.190 0.000 1.218 76 P CA -0.330 62.912 63.100 0.236 0.000 0.780 76 P CB 0.326 32.122 31.700 0.160 0.000 0.901 77 M N 1.850 121.562 119.600 0.187 0.000 2.080 77 M HA -0.167 4.313 4.480 -0.000 0.000 0.260 77 M C 1.844 178.293 176.300 0.249 0.000 1.068 77 M CA 2.036 57.456 55.300 0.200 0.000 1.109 77 M CB -1.292 31.366 32.600 0.097 0.000 1.342 77 M HN 0.436 nan 8.290 nan 0.000 0.405 78 K N 0.038 120.530 120.400 0.153 0.000 2.057 78 K HA -0.220 4.100 4.320 -0.000 0.000 0.207 78 K C 2.129 178.796 176.600 0.112 0.000 1.049 78 K CA 1.592 57.952 56.287 0.122 0.000 0.931 78 K CB -0.113 32.436 32.500 0.082 0.000 0.714 78 K HN 0.373 nan 8.250 nan 0.000 0.440 79 Q N 0.208 120.063 119.800 0.092 0.000 2.046 79 Q HA -0.134 4.206 4.340 -0.000 0.000 0.200 79 Q C 1.926 177.943 176.000 0.029 0.000 0.975 79 Q CA 1.583 57.420 55.803 0.058 0.000 0.836 79 Q CB 0.107 28.877 28.738 0.052 0.000 0.896 79 Q HN 0.196 nan 8.270 nan 0.000 0.428 80 V N 0.456 120.372 119.914 0.004 0.000 2.343 80 V HA -0.258 3.862 4.120 -0.000 0.000 0.247 80 V C 1.564 177.532 176.094 -0.209 0.000 1.051 80 V CA 2.362 64.581 62.300 -0.136 0.000 1.036 80 V CB -0.555 31.115 31.823 -0.255 0.000 0.654 80 V HN 0.483 nan 8.190 nan 0.000 0.451 81 H N -1.651 117.431 119.070 0.021 0.000 2.520 81 H HA 0.158 4.714 4.556 -0.000 0.000 0.279 81 H C 1.440 176.779 175.328 0.018 0.000 0.990 81 H CA -0.028 56.028 56.048 0.013 0.000 1.288 81 H CB 0.112 29.881 29.762 0.012 0.000 1.446 81 H HN 0.429 nan 8.280 nan 0.000 0.538 82 Q N 0.707 120.582 119.800 0.126 0.000 2.304 82 Q HA 0.044 4.384 4.340 -0.000 0.000 0.301 82 Q C 0.846 176.882 176.000 0.061 0.000 1.063 82 Q CA 1.003 56.855 55.803 0.082 0.000 0.947 82 Q CB 0.225 28.999 28.738 0.060 0.000 1.201 82 Q HN 0.682 nan 8.270 nan 0.000 0.389 83 G N 3.631 112.466 108.800 0.058 0.000 2.199 83 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.254 83 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.254 83 G C 0.683 175.615 174.900 0.054 0.000 0.982 83 G CA 0.389 45.517 45.100 0.046 0.000 0.632 83 G HN 0.717 nan 8.290 nan 0.000 0.529 84 R N 0.539 121.087 120.500 0.080 0.000 2.310 84 R HA 0.388 4.728 4.340 -0.000 0.000 0.202 84 R C 1.913 178.323 176.300 0.184 0.000 0.933 84 R CA 0.695 56.861 56.100 0.110 0.000 1.054 84 R CB -0.070 30.299 30.300 0.117 0.000 0.985 84 R HN 1.236 nan 8.270 nan 0.000 0.489 85 G N 1.838 110.727 108.800 0.148 0.000 2.225 85 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.267 85 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.267 85 G C 0.106 175.173 174.900 0.279 0.000 1.024 85 G CA -0.008 45.202 45.100 0.184 0.000 0.784 85 G HN 0.290 nan 8.290 nan 0.000 0.507 86 I N 1.937 122.622 120.570 0.192 0.000 2.352 86 I HA 0.328 4.498 4.170 -0.000 0.000 0.290 86 I C 1.372 177.637 176.117 0.247 0.000 1.036 86 I CA 0.231 61.592 61.300 0.101 0.000 1.336 86 I CB 0.909 38.875 38.000 -0.057 0.000 1.407 86 I HN 0.336 nan 8.210 nan 0.000 0.497 87 T N 2.317 117.169 114.554 0.497 0.000 2.897 87 T HA 0.239 4.589 4.350 -0.000 0.000 0.278 87 T C 0.809 175.612 174.700 0.171 0.000 0.981 87 T CA -0.797 61.455 62.100 0.254 0.000 0.973 87 T CB 1.312 70.289 68.868 0.181 0.000 1.092 87 T HN 0.550 nan 8.240 nan 0.000 0.543 88 M N 0.436 120.089 119.600 0.088 0.000 2.213 88 M HA -0.027 4.453 4.480 -0.000 0.000 0.263 88 M C 1.998 178.362 176.300 0.106 0.000 1.062 88 M CA 1.967 57.308 55.300 0.070 0.000 1.105 88 M CB -1.445 31.159 32.600 0.007 0.000 1.385 88 M HN 0.959 nan 8.290 nan 0.000 0.417 89 H N -1.011 118.036 119.070 -0.038 0.000 2.319 89 H HA -0.181 4.375 4.556 -0.000 0.000 0.299 89 H C 1.716 176.998 175.328 -0.077 0.000 1.092 89 H CA 2.843 58.829 56.048 -0.104 0.000 1.302 89 H CB -0.432 29.190 29.762 -0.234 0.000 1.373 89 H HN 0.652 nan 8.280 nan 0.000 0.497 90 H N -1.609 117.406 119.070 -0.092 0.000 2.326 90 H HA -0.052 4.504 4.556 -0.000 0.000 0.301 90 H C 2.008 177.264 175.328 -0.120 0.000 1.081 90 H CA 1.269 57.214 56.048 -0.173 0.000 1.334 90 H CB -0.422 29.247 29.762 -0.154 0.000 1.385 90 H HN 0.384 nan 8.280 nan 0.000 0.504 91 F N 1.356 121.284 119.950 -0.036 0.000 2.126 91 F HA -0.272 4.255 4.527 -0.000 0.000 0.299 91 F C 2.306 178.066 175.800 -0.067 0.000 1.096 91 F CA 1.397 59.361 58.000 -0.061 0.000 1.255 91 F CB -0.167 38.797 39.000 -0.060 0.000 0.997 91 F HN -0.006 nan 8.300 nan 0.000 0.479 92 S N 0.925 116.710 115.700 0.141 0.000 2.355 92 S HA -0.142 4.328 4.470 -0.000 0.000 0.222 92 S C 2.088 176.616 174.600 -0.121 0.000 1.031 92 S CA 1.349 59.570 58.200 0.035 0.000 0.993 92 S CB -0.556 62.665 63.200 0.036 0.000 0.859 92 S HN 0.373 nan 8.310 nan 0.000 0.453 93 L N 1.096 122.208 121.223 -0.185 0.000 2.013 93 L HA -0.137 4.203 4.340 -0.000 0.000 0.212 93 L C 2.361 179.125 176.870 -0.175 0.000 1.073 93 L CA 1.129 55.836 54.840 -0.221 0.000 0.753 93 L CB -0.749 41.193 42.059 -0.195 0.000 0.890 93 L HN 0.219 nan 8.230 nan 0.000 0.432 94 V N -0.053 119.800 119.914 -0.102 0.000 2.343 94 V HA -0.290 3.830 4.120 -0.000 0.000 0.247 94 V C 2.726 178.793 176.094 -0.045 0.000 1.051 94 V CA 1.755 64.047 62.300 -0.014 0.000 1.036 94 V CB -0.793 30.978 31.823 -0.087 0.000 0.654 94 V HN 0.499 nan 8.190 nan 0.000 0.451 95 A N 0.433 123.102 122.820 -0.252 0.000 1.933 95 A HA -0.108 4.212 4.320 -0.000 0.000 0.218 95 A C 2.415 179.922 177.584 -0.127 0.000 1.175 95 A CA 1.943 53.841 52.037 -0.232 0.000 0.628 95 A CB -1.167 17.701 19.000 -0.221 0.000 0.814 95 A HN 0.532 nan 8.150 nan 0.000 0.444 96 G N -1.258 107.449 108.800 -0.154 0.000 2.418 96 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.217 96 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.217 96 G C 1.477 176.294 174.900 -0.138 0.000 1.158 96 G CA 1.083 46.078 45.100 -0.176 0.000 0.771 96 G HN 0.670 nan 8.290 nan 0.000 0.545 97 H N -0.333 118.742 119.070 0.008 0.000 2.421 97 H HA -0.007 4.549 4.556 -0.000 0.000 0.298 97 H C 2.504 177.915 175.328 0.139 0.000 1.087 97 H CA 1.197 57.277 56.048 0.054 0.000 1.330 97 H CB -0.356 29.404 29.762 -0.004 0.000 1.388 97 H HN 0.310 nan 8.280 nan 0.000 0.526 98 L N 1.017 122.353 121.223 0.189 0.000 2.017 98 L HA -0.055 4.285 4.340 -0.000 0.000 0.208 98 L C 2.544 179.372 176.870 -0.071 0.000 1.073 98 L CA 1.793 56.541 54.840 -0.152 0.000 0.745 98 L CB -0.801 40.947 42.059 -0.519 0.000 0.894 98 L HN 0.156 nan 8.230 nan 0.000 0.432 99 A N -0.858 121.936 122.820 -0.043 0.000 1.902 99 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 99 A C 1.990 179.575 177.584 0.002 0.000 1.181 99 A CA 1.839 53.864 52.037 -0.021 0.000 0.623 99 A CB -0.825 18.159 19.000 -0.027 0.000 0.818 99 A HN 0.530 nan 8.150 nan 0.000 0.443 100 D N 0.140 120.552 120.400 0.020 0.000 2.097 100 D HA -0.067 4.573 4.640 -0.000 0.000 0.195 100 D C 2.274 178.601 176.300 0.045 0.000 0.989 100 D CA 1.610 55.633 54.000 0.038 0.000 0.827 100 D CB -0.490 40.353 40.800 0.071 0.000 0.966 100 D HN 0.412 nan 8.370 nan 0.000 0.456 101 A N 0.633 123.490 122.820 0.062 0.000 1.877 101 A HA -0.134 4.185 4.320 -0.000 0.000 0.216 101 A C 2.426 180.028 177.584 0.030 0.000 1.186 101 A CA 1.009 53.077 52.037 0.053 0.000 0.620 101 A CB -0.847 18.198 19.000 0.075 0.000 0.822 101 A HN 0.204 nan 8.150 nan 0.000 0.443 102 L N -0.876 120.358 121.223 0.020 0.000 2.017 102 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 102 L C 2.846 179.723 176.870 0.013 0.000 1.073 102 L CA 1.831 56.683 54.840 0.020 0.000 0.745 102 L CB -0.950 41.124 42.059 0.024 0.000 0.894 102 L HN 0.347 nan 8.230 nan 0.000 0.432 103 T N -0.117 114.444 114.554 0.012 0.000 2.665 103 T HA -0.250 4.100 4.350 -0.000 0.000 0.268 103 T C 1.950 176.655 174.700 0.010 0.000 1.035 103 T CA 1.548 63.653 62.100 0.008 0.000 1.151 103 T CB -0.308 68.565 68.868 0.008 0.000 0.862 103 T HN 0.475 nan 8.240 nan 0.000 0.438 104 A N 1.053 123.882 122.820 0.015 0.000 2.019 104 A HA 0.182 4.502 4.320 -0.000 0.000 0.219 104 A C 2.358 179.949 177.584 0.011 0.000 1.164 104 A CA 1.668 53.714 52.037 0.014 0.000 0.644 104 A CB -0.699 18.313 19.000 0.020 0.000 0.805 104 A HN 0.521 nan 8.150 nan 0.000 0.449 105 A N -1.945 120.881 122.820 0.010 0.000 2.251 105 A HA 0.429 4.749 4.320 -0.000 0.000 0.209 105 A C 1.677 179.260 177.584 -0.002 0.000 1.187 105 A CA 1.102 53.142 52.037 0.005 0.000 0.823 105 A CB -0.828 18.176 19.000 0.006 0.000 0.846 105 A HN 1.858 nan 8.150 nan 0.000 0.486 106 G N -1.246 107.554 108.800 -0.001 0.000 2.132 106 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.234 106 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.234 106 G C 0.126 175.021 174.900 -0.008 0.000 0.989 106 G CA 0.035 45.132 45.100 -0.004 0.000 0.676 106 G HN 0.765 nan 8.290 nan 0.000 0.522 107 V N 1.833 121.742 119.914 -0.008 0.000 2.521 107 V HA 0.306 4.426 4.120 -0.000 0.000 0.286 107 V C -1.034 175.054 176.094 -0.010 0.000 1.034 107 V CA -0.966 61.327 62.300 -0.013 0.000 1.045 107 V CB 0.841 32.657 31.823 -0.012 0.000 0.974 107 V HN 0.199 nan 8.190 nan 0.000 0.480 108 P HA 0.025 nan 4.420 nan 0.000 0.265 108 P C 0.960 178.255 177.300 -0.008 0.000 1.187 108 P CA 0.223 63.317 63.100 -0.009 0.000 0.766 108 P CB 0.479 32.172 31.700 -0.011 0.000 0.820 109 S N 1.661 117.358 115.700 -0.005 0.000 2.399 109 S HA -0.240 4.229 4.470 -0.000 0.000 0.231 109 S C 1.736 176.333 174.600 -0.004 0.000 1.022 109 S CA 1.269 59.466 58.200 -0.004 0.000 0.983 109 S CB -0.850 62.348 63.200 -0.003 0.000 0.803 109 S HN 0.629 nan 8.310 nan 0.000 0.480 110 E N 1.166 121.362 120.200 -0.005 0.000 2.110 110 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 110 E C 1.551 178.147 176.600 -0.007 0.000 0.988 110 E CA 1.602 57.998 56.400 -0.005 0.000 0.804 110 E CB -0.331 29.366 29.700 -0.006 0.000 0.745 110 E HN 0.653 nan 8.360 nan 0.000 0.458 111 T N 0.910 115.458 114.554 -0.010 0.000 2.904 111 T HA -0.013 4.337 4.350 -0.000 0.000 0.267 111 T C 1.832 176.526 174.700 -0.011 0.000 1.059 111 T CA 0.771 62.861 62.100 -0.015 0.000 1.137 111 T CB -0.053 68.801 68.868 -0.022 0.000 0.879 111 T HN 0.194 nan 8.240 nan 0.000 0.467 112 I N 1.239 121.806 120.570 -0.005 0.000 2.315 112 I HA -0.151 4.019 4.170 -0.000 0.000 0.248 112 I C 2.655 178.777 176.117 0.007 0.000 1.117 112 I CA 1.017 62.319 61.300 0.004 0.000 1.404 112 I CB -0.637 37.364 38.000 0.003 0.000 1.071 112 I HN 0.212 nan 8.210 nan 0.000 0.419 113 T N -0.037 114.519 114.554 0.004 0.000 2.746 113 T HA -0.226 4.124 4.350 -0.000 0.000 0.267 113 T C 1.823 176.528 174.700 0.009 0.000 1.039 113 T CA 1.488 63.593 62.100 0.007 0.000 1.142 113 T CB -0.188 68.683 68.868 0.004 0.000 0.866 113 T HN 0.415 nan 8.240 nan 0.000 0.444 114 E N 0.423 120.625 120.200 0.003 0.000 2.077 114 E HA -0.097 4.253 4.350 -0.000 0.000 0.193 114 E C 2.130 178.733 176.600 0.004 0.000 0.989 114 E CA 0.920 57.319 56.400 -0.000 0.000 0.800 114 E CB -0.176 29.518 29.700 -0.010 0.000 0.746 114 E HN 0.486 nan 8.360 nan 0.000 0.452 115 I N 0.718 121.291 120.570 0.006 0.000 2.179 115 I HA -0.260 3.910 4.170 -0.000 0.000 0.242 115 I C 2.141 178.295 176.117 0.062 0.000 1.088 115 I CA 0.451 61.766 61.300 0.025 0.000 1.357 115 I CB -0.196 37.827 38.000 0.038 0.000 1.051 115 I HN 0.245 nan 8.210 nan 0.000 0.409 116 L N 0.822 122.074 121.223 0.049 0.000 2.187 116 L HA -0.146 4.194 4.340 -0.000 0.000 0.213 116 L C 2.591 179.501 176.870 0.066 0.000 1.100 116 L CA 1.975 56.847 54.840 0.054 0.000 0.765 116 L CB -2.136 39.944 42.059 0.035 0.000 0.904 116 L HN 0.277 nan 8.230 nan 0.000 0.437 117 G N -1.436 107.392 108.800 0.046 0.000 2.443 117 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.219 117 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.219 117 G C 1.661 176.590 174.900 0.048 0.000 1.131 117 G CA 0.874 45.998 45.100 0.040 0.000 0.775 117 G HN 0.314 nan 8.290 nan 0.000 0.547 118 V N 0.964 120.911 119.914 0.055 0.000 2.535 118 V HA 0.022 4.142 4.120 -0.000 0.000 0.246 118 V C 2.557 178.718 176.094 0.111 0.000 1.045 118 V CA 0.669 63.005 62.300 0.061 0.000 1.058 118 V CB -0.066 31.780 31.823 0.038 0.000 0.689 118 V HN 0.223 nan 8.190 nan 0.000 0.461 119 I N 0.708 121.364 120.570 0.143 0.000 2.480 119 I HA 0.002 4.172 4.170 -0.000 0.000 0.251 119 I C 2.692 178.968 176.117 0.265 0.000 1.124 119 I CA 1.411 62.829 61.300 0.196 0.000 1.444 119 I CB -1.561 36.526 38.000 0.144 0.000 1.098 119 I HN 0.254 nan 8.210 nan 0.000 0.428 120 A N 1.971 124.924 122.820 0.222 0.000 1.917 120 A HA -0.147 4.172 4.320 -0.000 0.000 0.219 120 A C 0.062 177.688 177.584 0.071 0.000 1.182 120 A CA 1.840 54.018 52.037 0.235 0.000 0.633 120 A CB -2.054 17.028 19.000 0.137 0.000 0.819 120 A HN 0.292 nan 8.150 nan 0.000 0.448 121 P HA -0.069 nan 4.420 nan 0.000 0.222 121 P C 1.138 178.428 177.300 -0.016 0.000 1.147 121 P CA 0.607 63.703 63.100 -0.006 0.000 0.790 121 P CB -0.138 31.574 31.700 0.021 0.000 0.780 122 L N -1.237 120.024 121.223 0.064 0.000 2.362 122 L HA -0.110 4.230 4.340 -0.000 0.000 0.219 122 L C 2.334 179.159 176.870 -0.075 0.000 1.134 122 L CA 0.938 55.820 54.840 0.070 0.000 0.807 122 L CB -1.052 41.118 42.059 0.185 0.000 0.927 122 L HN -0.021 nan 8.230 nan 0.000 0.447 123 A N -0.046 122.536 122.820 -0.397 0.000 2.024 123 A HA -0.158 4.162 4.320 -0.000 0.000 0.220 123 A C 2.379 179.728 177.584 -0.391 0.000 1.164 123 A CA 1.603 53.101 52.037 -0.900 0.000 0.643 123 A CB -0.697 17.306 19.000 -1.661 0.000 0.806 123 A HN 0.210 nan 8.150 nan 0.000 0.451 124 V N 0.555 120.327 119.914 -0.237 0.000 2.332 124 V HA -0.269 3.851 4.120 -0.000 0.000 0.248 124 V C 2.059 178.106 176.094 -0.078 0.000 1.055 124 V CA 2.441 64.664 62.300 -0.129 0.000 1.038 124 V CB -0.615 31.161 31.823 -0.079 0.000 0.651 124 V HN 0.548 nan 8.190 nan 0.000 0.450 125 D N -0.736 119.631 120.400 -0.054 0.000 2.234 125 D HA -0.045 4.595 4.640 -0.000 0.000 0.205 125 D C 2.052 178.340 176.300 -0.020 0.000 0.962 125 D CA 0.839 54.833 54.000 -0.009 0.000 0.855 125 D CB 0.136 40.953 40.800 0.028 0.000 0.951 125 D HN 0.347 nan 8.370 nan 0.000 0.500 126 V N 0.892 120.751 119.914 -0.091 0.000 2.446 126 V HA -0.057 4.063 4.120 -0.000 0.000 0.244 126 V C 1.234 177.306 176.094 -0.037 0.000 1.039 126 V CA 1.240 63.456 62.300 -0.139 0.000 1.045 126 V CB -0.285 31.439 31.823 -0.164 0.000 0.681 126 V HN 0.261 nan 8.190 nan 0.000 0.459 127 T N -0.001 114.520 114.554 -0.056 0.000 2.856 127 T HA 0.400 4.750 4.350 -0.000 0.000 0.292 127 T C 0.541 175.255 174.700 0.022 0.000 0.980 127 T CA 0.131 62.227 62.100 -0.006 0.000 1.091 127 T CB 1.163 70.003 68.868 -0.047 0.000 0.936 127 T HN 0.543 nan 8.240 nan 0.000 0.503 128 S N 0.000 115.738 115.700 0.063 0.000 2.498 128 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 128 S CA 0.000 58.240 58.200 0.066 0.000 1.107 128 S CB 0.000 63.253 63.200 0.088 0.000 0.593 128 S HN 0.000 nan 8.310 nan 0.000 0.517