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 2gl0_1_D DATA FIRST_RESID 5 DATA SEQUENCE SIKFELIDVP IPQGTNVIIG QAHFIKTVED LYEALVTSVP GVKFGIAFCE DATA SEQUENCE ASGKRLVRHE ANDEELRNLA IDLCKKIAAG HVFVIYIRNA WPINVLNAIK DATA SEQUENCE NVPEVVRIFA ATANPLKVIV AEVEPERRGV VGVVDGHSPL GVETEKDREE DATA SEQUENCE RKKFLREVVK YKL 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.547 174.600 -0.089 0.000 1.055 5 S CA 0.000 58.170 58.200 -0.051 0.000 1.107 5 S CB 0.000 63.181 63.200 -0.033 0.000 0.593 6 I N 2.021 122.513 120.570 -0.131 0.000 2.571 6 I HA 0.446 4.603 4.170 -0.023 0.000 0.289 6 I C -1.180 174.717 176.117 -0.368 0.000 1.115 6 I CA -0.350 60.788 61.300 -0.269 0.000 1.045 6 I CB 2.306 40.097 38.000 -0.348 0.000 1.238 6 I HN 0.452 nan 8.210 nan 0.000 0.424 7 K N 6.564 126.745 120.400 -0.364 0.000 2.211 7 K HA 0.560 4.866 4.320 -0.023 0.000 0.275 7 K C -1.648 174.697 176.600 -0.426 0.000 1.024 7 K CA -0.228 55.887 56.287 -0.286 0.000 0.887 7 K CB 0.864 33.276 32.500 -0.147 0.000 1.084 7 K HN 0.270 nan 8.250 nan 0.000 0.463 8 F N 2.234 122.169 119.950 -0.024 0.000 2.450 8 F HA 0.408 4.921 4.527 -0.023 0.000 0.332 8 F C 0.230 176.012 175.800 -0.030 0.000 1.093 8 F CA -0.527 57.455 58.000 -0.030 0.000 1.003 8 F CB 1.852 40.834 39.000 -0.030 0.000 1.151 8 F HN 0.583 nan 8.300 nan 0.000 0.474 9 E N 2.501 122.786 120.200 0.142 0.000 2.356 9 E HA 0.597 4.933 4.350 -0.023 0.000 0.275 9 E C -1.803 174.827 176.600 0.049 0.000 0.904 9 E CA -0.749 55.688 56.400 0.062 0.000 0.757 9 E CB 2.152 31.862 29.700 0.018 0.000 1.232 9 E HN 0.564 nan 8.360 nan 0.000 0.442 10 L N 4.515 125.753 121.223 0.025 0.000 2.319 10 L HA 0.508 4.834 4.340 -0.023 0.000 0.281 10 L C -0.907 175.964 176.870 0.000 0.000 1.005 10 L CA -0.704 54.140 54.840 0.007 0.000 0.828 10 L CB 1.304 43.364 42.059 0.001 0.000 1.227 10 L HN 0.465 nan 8.230 nan 0.000 0.415 11 I N 2.444 123.010 120.570 -0.007 0.000 2.355 11 I HA 0.209 4.366 4.170 -0.023 0.000 0.288 11 I C -0.135 175.984 176.117 0.004 0.000 0.999 11 I CA -0.160 61.139 61.300 -0.001 0.000 1.163 11 I CB 1.636 39.634 38.000 -0.004 0.000 1.316 11 I HN 0.470 nan 8.210 nan 0.000 0.454 12 D N 4.846 125.254 120.400 0.013 0.000 2.351 12 D HA 0.322 4.948 4.640 -0.023 0.000 0.251 12 D C -0.805 175.519 176.300 0.041 0.000 1.137 12 D CA 0.167 54.181 54.000 0.022 0.000 0.879 12 D CB 1.089 41.903 40.800 0.024 0.000 1.181 12 D HN 0.135 nan 8.370 nan 0.000 0.448 13 V N 5.716 125.660 119.914 0.050 0.000 2.328 13 V HA 0.321 4.427 4.120 -0.023 0.000 0.278 13 V C -2.041 174.124 176.094 0.118 0.000 1.021 13 V CA -1.617 60.733 62.300 0.084 0.000 0.838 13 V CB 1.234 33.089 31.823 0.053 0.000 0.999 13 V HN 0.575 nan 8.190 nan 0.000 0.447 14 P HA 0.344 nan 4.420 nan 0.000 0.271 14 P C -0.512 176.935 177.300 0.245 0.000 1.226 14 P CA 0.137 63.328 63.100 0.152 0.000 0.765 14 P CB 0.404 32.166 31.700 0.103 0.000 0.835 15 I N 5.421 126.100 120.570 0.183 0.000 2.623 15 I HA 0.233 4.390 4.170 -0.023 0.000 0.275 15 I C -2.217 173.989 176.117 0.149 0.000 1.108 15 I CA -2.216 59.211 61.300 0.212 0.000 1.120 15 I CB 1.386 39.472 38.000 0.143 0.000 1.249 15 I HN 0.127 nan 8.210 nan 0.000 0.500 16 P HA -0.031 nan 4.420 nan 0.000 0.265 16 P C -0.209 177.141 177.300 0.083 0.000 1.187 16 P CA -0.161 62.989 63.100 0.083 0.000 0.766 16 P CB 0.429 32.161 31.700 0.054 0.000 0.820 17 Q N 2.112 121.949 119.800 0.062 0.000 2.333 17 Q HA 0.222 4.549 4.340 -0.023 0.000 0.299 17 Q C 1.349 177.378 176.000 0.048 0.000 1.067 17 Q CA 1.837 57.676 55.803 0.059 0.000 0.943 17 Q CB -0.549 28.218 28.738 0.048 0.000 1.233 17 Q HN 0.771 nan 8.270 nan 0.000 0.401 18 G N 2.232 111.059 108.800 0.045 0.000 2.225 18 G HA2 -0.292 3.654 3.960 -0.023 0.000 0.254 18 G HA3 -0.292 3.654 3.960 -0.023 0.000 0.254 18 G C 0.192 175.084 174.900 -0.013 0.000 0.988 18 G CA 0.559 45.657 45.100 -0.004 0.000 0.625 18 G HN 1.189 nan 8.290 nan 0.000 0.527 19 T N -1.052 113.534 114.554 0.054 0.000 2.922 19 T HA 0.653 4.990 4.350 -0.023 0.000 0.285 19 T C -0.141 174.621 174.700 0.103 0.000 1.005 19 T CA -0.037 62.123 62.100 0.101 0.000 1.061 19 T CB 2.034 71.040 68.868 0.230 0.000 1.007 19 T HN 0.323 nan 8.240 nan 0.000 0.502 20 N N -0.130 118.624 118.700 0.089 0.000 2.328 20 N HA 0.661 5.387 4.740 -0.023 0.000 0.299 20 N C -1.569 173.909 175.510 -0.052 0.000 1.179 20 N CA -0.802 52.286 53.050 0.063 0.000 0.793 20 N CB 2.303 40.861 38.487 0.119 0.000 1.366 20 N HN 0.619 nan 8.380 nan 0.000 0.493 21 V N 1.749 121.579 119.914 -0.140 0.000 2.769 21 V HA 0.617 4.724 4.120 -0.023 0.000 0.312 21 V C -1.279 174.738 176.094 -0.129 0.000 1.061 21 V CA -0.583 61.520 62.300 -0.328 0.000 0.931 21 V CB 1.244 32.722 31.823 -0.575 0.000 1.010 21 V HN 0.549 nan 8.190 nan 0.000 0.433 22 I N 6.941 127.455 120.570 -0.092 0.000 2.447 22 I HA 0.501 4.658 4.170 -0.023 0.000 0.287 22 I C -0.814 175.262 176.117 -0.068 0.000 1.023 22 I CA -0.392 60.901 61.300 -0.013 0.000 1.083 22 I CB 1.860 39.913 38.000 0.089 0.000 1.245 22 I HN 0.406 nan 8.210 nan 0.000 0.434 23 I N 5.034 125.530 120.570 -0.123 0.000 2.433 23 I HA 0.749 4.905 4.170 -0.023 0.000 0.292 23 I C 0.416 176.292 176.117 -0.402 0.000 1.001 23 I CA -0.352 60.816 61.300 -0.220 0.000 1.119 23 I CB 1.999 39.975 38.000 -0.038 0.000 1.289 23 I HN 0.679 nan 8.210 nan 0.000 0.438 24 G N 4.141 112.309 108.800 -1.053 0.000 2.870 24 G HA2 0.577 4.524 3.960 -0.023 0.000 0.299 24 G HA3 0.577 4.524 3.960 -0.023 0.000 0.299 24 G C -1.945 172.654 174.900 -0.502 0.000 1.324 24 G CA -0.384 44.110 45.100 -1.011 0.000 0.808 24 G HN 0.509 nan 8.290 nan 0.000 0.535 25 Q N -1.176 118.575 119.800 -0.081 0.000 2.359 25 Q HA 0.670 4.997 4.340 -0.023 0.000 0.274 25 Q C -0.479 175.776 176.000 0.426 0.000 1.074 25 Q CA -0.594 55.389 55.803 0.300 0.000 0.810 25 Q CB 2.241 31.127 28.738 0.246 0.000 1.342 25 Q HN 0.966 nan 8.270 nan 0.000 0.427 26 A N 2.034 125.163 122.820 0.516 0.000 3.886 26 A HA 0.837 5.143 4.320 -0.023 0.000 0.217 26 A C -1.571 176.161 177.584 0.246 0.000 0.876 26 A CA -0.129 52.119 52.037 0.352 0.000 0.726 26 A CB 1.314 20.445 19.000 0.218 0.000 1.479 26 A HN 0.918 nan 8.150 nan 0.000 0.792 27 H N -2.347 116.653 119.070 -0.117 0.000 3.005 27 H HA 0.512 5.054 4.556 -0.024 0.000 0.311 27 H C -0.948 174.331 175.328 -0.082 0.000 1.366 27 H CA -0.222 55.490 56.048 -0.559 0.000 1.210 27 H CB 0.146 29.704 29.762 -0.339 0.000 1.894 27 H HN 1.984 nan 8.280 nan 0.000 0.520 28 F N 1.148 120.947 119.950 -0.252 0.000 2.168 28 F HA -0.221 4.290 4.527 -0.026 0.000 0.408 28 F C 0.358 176.066 175.800 -0.153 0.000 1.284 28 F CA 0.168 58.057 58.000 -0.185 0.000 1.258 28 F CB -0.585 38.129 39.000 -0.476 0.000 3.622 28 F HN 0.694 nan 8.300 nan 0.000 0.466 29 I N 3.931 124.059 120.570 -0.737 0.000 2.361 29 I HA -0.167 3.989 4.170 -0.023 0.000 0.251 29 I C 2.335 178.053 176.117 -0.665 0.000 1.133 29 I CA 2.283 63.275 61.300 -0.513 0.000 1.413 29 I CB -0.601 37.169 38.000 -0.385 0.000 1.073 29 I HN 0.595 nan 8.210 nan 0.000 0.424 30 K N -0.383 119.436 120.400 -0.968 0.000 2.360 30 K HA -0.155 4.151 4.320 -0.023 0.000 0.201 30 K C 1.789 178.127 176.600 -0.436 0.000 1.046 30 K CA 1.428 57.389 56.287 -0.543 0.000 0.945 30 K CB -0.117 32.191 32.500 -0.320 0.000 0.750 30 K HN 0.380 nan 8.250 nan 0.000 0.464 31 T N 0.143 114.336 114.554 -0.602 0.000 2.653 31 T HA -0.229 4.107 4.350 -0.023 0.000 0.267 31 T C 1.644 176.020 174.700 -0.539 0.000 1.037 31 T CA 1.786 63.469 62.100 -0.695 0.000 1.159 31 T CB -0.386 67.684 68.868 -1.329 0.000 0.859 31 T HN 0.160 nan 8.240 nan 0.000 0.449 32 V N 0.972 120.600 119.914 -0.476 0.000 2.488 32 V HA -0.075 4.032 4.120 -0.023 0.000 0.246 32 V C 2.316 178.330 176.094 -0.133 0.000 1.046 32 V CA 1.650 63.806 62.300 -0.240 0.000 1.053 32 V CB -0.343 31.423 31.823 -0.095 0.000 0.679 32 V HN 0.528 nan 8.190 nan 0.000 0.458 33 E N -0.501 119.605 120.200 -0.157 0.000 2.107 33 E HA -0.182 4.154 4.350 -0.023 0.000 0.191 33 E C 1.844 178.415 176.600 -0.047 0.000 0.982 33 E CA 1.349 57.695 56.400 -0.090 0.000 0.809 33 E CB -0.165 29.461 29.700 -0.123 0.000 0.756 33 E HN 0.592 nan 8.360 nan 0.000 0.459 34 D N 1.062 121.385 120.400 -0.128 0.000 2.144 34 D HA -0.103 4.523 4.640 -0.023 0.000 0.200 34 D C 2.103 178.310 176.300 -0.155 0.000 0.978 34 D CA 0.732 54.656 54.000 -0.127 0.000 0.833 34 D CB -0.139 40.564 40.800 -0.162 0.000 0.961 34 D HN 0.128 nan 8.370 nan 0.000 0.470 35 L N -0.260 120.832 121.223 -0.218 0.000 2.017 35 L HA -0.196 4.130 4.340 -0.023 0.000 0.208 35 L C 2.426 179.140 176.870 -0.259 0.000 1.073 35 L CA 1.043 55.726 54.840 -0.263 0.000 0.745 35 L CB -0.660 41.200 42.059 -0.332 0.000 0.894 35 L HN 0.067 nan 8.230 nan 0.000 0.432 36 Y N 1.362 121.496 120.300 -0.276 0.000 2.030 36 Y HA -0.374 4.166 4.550 -0.018 0.000 0.272 36 Y C 2.533 178.267 175.900 -0.276 0.000 1.185 36 Y CA 2.192 60.115 58.100 -0.294 0.000 1.120 36 Y CB -0.287 38.135 38.460 -0.062 0.000 0.955 36 Y HN 0.178 nan 8.280 nan 0.000 0.495 37 E N 0.003 120.198 120.200 -0.009 0.000 2.051 37 E HA -0.226 4.111 4.350 -0.023 0.000 0.192 37 E C 2.431 178.918 176.600 -0.188 0.000 0.991 37 E CA 0.890 57.249 56.400 -0.068 0.000 0.799 37 E CB -0.461 29.265 29.700 0.044 0.000 0.748 37 E HN 0.613 nan 8.360 nan 0.000 0.449 38 A N 1.334 124.041 122.820 -0.189 0.000 1.915 38 A HA -0.260 4.047 4.320 -0.023 0.000 0.220 38 A C 2.186 179.631 177.584 -0.231 0.000 1.198 38 A CA 1.611 53.536 52.037 -0.186 0.000 0.647 38 A CB -0.840 18.050 19.000 -0.184 0.000 0.825 38 A HN 0.168 nan 8.150 nan 0.000 0.456 39 L N -1.496 119.499 121.223 -0.379 0.000 2.023 39 L HA -0.089 4.237 4.340 -0.023 0.000 0.205 39 L C 2.565 179.238 176.870 -0.328 0.000 1.073 39 L CA 1.232 55.813 54.840 -0.431 0.000 0.745 39 L CB -0.597 40.966 42.059 -0.827 0.000 0.900 39 L HN 0.328 nan 8.230 nan 0.000 0.435 40 V N 0.104 119.764 119.914 -0.422 0.000 2.407 40 V HA -0.235 3.872 4.120 -0.023 0.000 0.248 40 V C 2.519 178.543 176.094 -0.117 0.000 1.055 40 V CA 2.412 64.580 62.300 -0.220 0.000 1.049 40 V CB -0.366 31.248 31.823 -0.348 0.000 0.662 40 V HN 0.738 nan 8.190 nan 0.000 0.455 41 T N -3.795 110.682 114.554 -0.128 0.000 3.160 41 T HA 0.025 4.361 4.350 -0.023 0.000 0.257 41 T C 1.709 176.375 174.700 -0.056 0.000 1.147 41 T CA 1.161 63.219 62.100 -0.070 0.000 1.064 41 T CB 0.116 68.949 68.868 -0.059 0.000 0.949 41 T HN 0.408 nan 8.240 nan 0.000 0.526 42 S N 0.058 115.718 115.700 -0.067 0.000 2.441 42 S HA 0.343 4.799 4.470 -0.023 0.000 0.224 42 S C 0.396 174.985 174.600 -0.018 0.000 1.043 42 S CA -0.141 58.032 58.200 -0.045 0.000 0.948 42 S CB 0.339 63.505 63.200 -0.057 0.000 0.810 42 S HN 0.390 nan 8.310 nan 0.000 0.504 43 V N 2.633 122.539 119.914 -0.012 0.000 2.567 43 V HA 0.275 4.382 4.120 -0.023 0.000 0.298 43 V C -2.048 174.050 176.094 0.008 0.000 1.047 43 V CA -1.448 60.855 62.300 0.005 0.000 0.880 43 V CB 1.887 33.716 31.823 0.011 0.000 1.009 43 V HN 0.080 nan 8.190 nan 0.000 0.429 44 P HA -0.112 nan 4.420 nan 0.000 0.216 44 P C 1.396 178.704 177.300 0.012 0.000 1.153 44 P CA 1.540 64.646 63.100 0.010 0.000 0.858 44 P CB 0.288 31.993 31.700 0.010 0.000 0.789 45 G N -0.875 107.931 108.800 0.009 0.000 3.141 45 G HA2 0.040 3.986 3.960 -0.023 0.000 0.218 45 G HA3 0.040 3.986 3.960 -0.023 0.000 0.218 45 G C 0.205 175.111 174.900 0.010 0.000 1.170 45 G CA -0.176 44.927 45.100 0.005 0.000 0.769 45 G HN 0.292 nan 8.290 nan 0.000 0.546 46 V N 1.409 121.343 119.914 0.033 0.000 2.584 46 V HA 0.140 4.247 4.120 -0.023 0.000 0.303 46 V C -0.323 175.824 176.094 0.088 0.000 1.035 46 V CA 0.193 62.535 62.300 0.071 0.000 1.172 46 V CB 0.540 32.431 31.823 0.112 0.000 0.896 46 V HN 0.085 nan 8.190 nan 0.000 0.486 47 K N 7.590 128.023 120.400 0.054 0.000 2.164 47 K HA 0.601 4.908 4.320 -0.023 0.000 0.258 47 K C -0.717 175.935 176.600 0.087 0.000 0.951 47 K CA -0.172 56.102 56.287 -0.021 0.000 0.844 47 K CB 1.928 34.395 32.500 -0.055 0.000 1.099 47 K HN 0.682 nan 8.250 nan 0.000 0.435 48 F N -2.269 117.699 119.950 0.029 0.000 2.668 48 F HA 0.702 5.221 4.527 -0.013 0.000 0.309 48 F C -0.450 175.411 175.800 0.101 0.000 1.117 48 F CA -1.228 56.812 58.000 0.066 0.000 0.951 48 F CB 1.436 40.460 39.000 0.040 0.000 1.323 48 F HN 0.451 nan 8.300 nan 0.000 0.451 49 G N 1.719 110.764 108.800 0.408 0.000 2.519 49 G HA2 0.695 4.641 3.960 -0.023 0.000 0.307 49 G HA3 0.695 4.641 3.960 -0.023 0.000 0.307 49 G C -2.149 173.035 174.900 0.473 0.000 1.266 49 G CA -1.050 44.292 45.100 0.404 0.000 0.970 49 G HN 1.035 nan 8.290 nan 0.000 0.481 50 I N 0.369 121.199 120.570 0.433 0.000 2.607 50 I HA 0.784 4.940 4.170 -0.023 0.000 0.290 50 I C -1.165 175.161 176.117 0.349 0.000 1.129 50 I CA -0.935 60.583 61.300 0.363 0.000 1.042 50 I CB 1.619 39.775 38.000 0.260 0.000 1.242 50 I HN 0.789 nan 8.210 nan 0.000 0.421 51 A N 6.669 129.702 122.820 0.356 0.000 2.435 51 A HA 0.853 5.159 4.320 -0.023 0.000 0.304 51 A C -2.038 175.806 177.584 0.433 0.000 1.064 51 A CA -0.503 51.742 52.037 0.346 0.000 0.727 51 A CB 1.569 20.714 19.000 0.241 0.000 1.284 51 A HN 0.704 nan 8.150 nan 0.000 0.415 52 F N 1.636 121.710 119.950 0.207 0.000 2.561 52 F HA 0.534 5.050 4.527 -0.018 0.000 0.313 52 F C -0.793 175.112 175.800 0.176 0.000 1.126 52 F CA -0.905 57.224 58.000 0.214 0.000 0.918 52 F CB 1.554 40.652 39.000 0.165 0.000 1.199 52 F HN 0.568 nan 8.300 nan 0.000 0.444 53 C N 5.468 124.512 119.300 -0.428 0.000 2.192 53 C HA 0.265 4.712 4.460 -0.023 0.000 0.337 53 C C 0.474 175.023 174.990 -0.736 0.000 1.103 53 C CA -0.791 57.986 59.018 -0.401 0.000 1.581 53 C CB -0.973 26.653 27.740 -0.190 0.000 2.070 53 C HN 0.795 nan 8.230 nan 0.000 0.485 54 E N 1.563 121.462 120.200 -0.502 0.000 2.558 54 E HA 0.145 4.481 4.350 -0.023 0.000 0.255 54 E C 0.799 177.294 176.600 -0.175 0.000 0.968 54 E CA 0.061 56.336 56.400 -0.208 0.000 0.939 54 E CB 0.563 30.273 29.700 0.016 0.000 0.921 54 E HN 0.862 nan 8.360 nan 0.000 0.477 55 A N 3.627 126.319 122.820 -0.212 0.000 2.348 55 A HA 0.125 4.432 4.320 -0.023 0.000 0.224 55 A C 0.155 177.649 177.584 -0.150 0.000 1.227 55 A CA 0.404 52.268 52.037 -0.288 0.000 0.885 55 A CB 0.301 18.928 19.000 -0.621 0.000 0.933 55 A HN 0.533 nan 8.150 nan 0.000 0.506 56 S N -3.459 112.207 115.700 -0.057 0.000 2.720 56 S HA 0.770 5.227 4.470 -0.023 0.000 0.287 56 S C 0.664 175.279 174.600 0.025 0.000 1.168 56 S CA 0.055 58.252 58.200 -0.005 0.000 0.832 56 S CB 0.943 64.160 63.200 0.030 0.000 1.166 56 S HN 1.920 nan 8.310 nan 0.000 0.493 57 G N 1.644 110.462 108.800 0.030 0.000 2.543 57 G HA2 -0.314 3.632 3.960 -0.023 0.000 0.286 57 G HA3 -0.314 3.632 3.960 -0.023 0.000 0.286 57 G C 0.547 175.461 174.900 0.022 0.000 1.153 57 G CA 0.571 45.692 45.100 0.035 0.000 0.968 57 G HN 0.832 nan 8.290 nan 0.000 0.544 58 K N 0.779 121.195 120.400 0.026 0.000 2.103 58 K HA 0.116 4.422 4.320 -0.023 0.000 0.204 58 K C 1.063 177.669 176.600 0.011 0.000 1.052 58 K CA 0.989 57.288 56.287 0.019 0.000 0.945 58 K CB -0.082 32.433 32.500 0.025 0.000 0.722 58 K HN 0.555 nan 8.250 nan 0.000 0.443 59 R N 0.459 120.964 120.500 0.008 0.000 3.223 59 R HA -0.133 4.193 4.340 -0.023 0.000 0.262 59 R C -0.996 175.299 176.300 -0.009 0.000 1.052 59 R CA 0.048 56.139 56.100 -0.015 0.000 0.700 59 R CB -2.446 27.838 30.300 -0.026 0.000 1.217 59 R HN 0.141 nan 8.270 nan 0.000 0.408 60 L N -0.017 121.215 121.223 0.014 0.000 2.360 60 L HA 0.505 4.832 4.340 -0.023 0.000 0.271 60 L C 0.883 177.776 176.870 0.039 0.000 1.057 60 L CA -1.261 53.599 54.840 0.032 0.000 0.803 60 L CB 1.429 43.523 42.059 0.057 0.000 1.207 60 L HN -0.161 nan 8.230 nan 0.000 0.445 61 V N 2.971 122.916 119.914 0.052 0.000 2.405 61 V HA 0.218 4.325 4.120 -0.023 0.000 0.264 61 V C 0.251 176.464 176.094 0.199 0.000 1.048 61 V CA -0.673 61.676 62.300 0.081 0.000 0.966 61 V CB 0.347 32.188 31.823 0.031 0.000 1.015 61 V HN 0.579 nan 8.190 nan 0.000 0.477 62 R N 4.198 124.854 120.500 0.260 0.000 2.410 62 R HA 0.532 4.859 4.340 -0.023 0.000 0.288 62 R C -0.153 176.380 176.300 0.389 0.000 1.051 62 R CA -0.341 55.943 56.100 0.307 0.000 1.021 62 R CB 0.638 31.115 30.300 0.295 0.000 1.032 62 R HN 1.053 nan 8.270 nan 0.000 0.481 63 H N -1.871 117.271 119.070 0.120 0.000 3.012 63 H HA 0.649 5.191 4.556 -0.023 0.000 0.367 63 H C -0.855 174.542 175.328 0.115 0.000 1.211 63 H CA -1.012 55.117 56.048 0.136 0.000 1.139 63 H CB 2.161 31.997 29.762 0.124 0.000 1.838 63 H HN 0.259 nan 8.280 nan 0.000 0.550 64 E N 0.514 120.845 120.200 0.219 0.000 2.429 64 E HA 0.791 5.128 4.350 -0.023 0.000 0.276 64 E C -1.127 175.703 176.600 0.383 0.000 0.953 64 E CA -0.963 55.562 56.400 0.207 0.000 0.787 64 E CB 2.847 32.694 29.700 0.245 0.000 1.307 64 E HN 0.892 nan 8.360 nan 0.000 0.458 65 A N 1.098 124.100 122.820 0.302 0.000 2.566 65 A HA 0.502 4.809 4.320 -0.023 0.000 0.290 65 A C -1.091 176.371 177.584 -0.204 0.000 1.071 65 A CA -0.593 51.460 52.037 0.027 0.000 0.658 65 A CB 0.843 19.863 19.000 0.034 0.000 1.285 65 A HN 0.647 nan 8.150 nan 0.000 0.427 66 N N 0.255 118.610 118.700 -0.575 0.000 2.240 66 N HA 0.231 4.957 4.740 -0.023 0.000 0.240 66 N C -0.956 174.403 175.510 -0.253 0.000 1.277 66 N CA 0.173 53.014 53.050 -0.347 0.000 0.873 66 N CB 1.091 39.351 38.487 -0.378 0.000 1.222 66 N HN 0.556 nan 8.380 nan 0.000 0.507 67 D N 0.077 120.345 120.400 -0.220 0.000 2.934 67 D HA 0.180 4.806 4.640 -0.023 0.000 0.230 67 D C -0.022 176.236 176.300 -0.071 0.000 1.204 67 D CA -0.185 53.740 54.000 -0.124 0.000 0.873 67 D CB 2.126 42.856 40.800 -0.116 0.000 1.645 67 D HN -0.137 nan 8.370 nan 0.000 0.502 68 E N 2.110 122.283 120.200 -0.046 0.000 2.122 68 E HA -0.114 4.222 4.350 -0.023 0.000 0.190 68 E C 1.387 177.966 176.600 -0.034 0.000 0.977 68 E CA 0.545 56.930 56.400 -0.024 0.000 0.820 68 E CB 0.139 29.829 29.700 -0.017 0.000 0.770 68 E HN 0.753 nan 8.360 nan 0.000 0.462 69 E N 1.266 121.438 120.200 -0.046 0.000 2.049 69 E HA -0.193 4.143 4.350 -0.023 0.000 0.198 69 E C 2.149 178.691 176.600 -0.096 0.000 1.007 69 E CA 1.114 57.475 56.400 -0.065 0.000 0.809 69 E CB -0.119 29.547 29.700 -0.058 0.000 0.749 69 E HN 0.171 nan 8.360 nan 0.000 0.450 70 L N 0.192 121.373 121.223 -0.069 0.000 2.156 70 L HA -0.045 4.282 4.340 -0.023 0.000 0.208 70 L C 2.999 179.855 176.870 -0.023 0.000 1.095 70 L CA 0.906 55.708 54.840 -0.064 0.000 0.770 70 L CB -0.523 41.559 42.059 0.037 0.000 0.914 70 L HN 0.201 nan 8.230 nan 0.000 0.439 71 R N 0.562 121.074 120.500 0.019 0.000 2.117 71 R HA -0.192 4.134 4.340 -0.023 0.000 0.243 71 R C 1.989 178.296 176.300 0.012 0.000 1.143 71 R CA 1.758 57.904 56.100 0.077 0.000 0.968 71 R CB -0.037 30.321 30.300 0.096 0.000 0.863 71 R HN 0.419 nan 8.270 nan 0.000 0.444 72 N N 0.489 119.159 118.700 -0.050 0.000 2.148 72 N HA -0.076 4.651 4.740 -0.023 0.000 0.186 72 N C 1.979 177.414 175.510 -0.125 0.000 1.031 72 N CA 1.010 54.011 53.050 -0.081 0.000 0.848 72 N CB -0.322 38.121 38.487 -0.073 0.000 1.005 72 N HN 0.160 nan 8.380 nan 0.000 0.427 73 L N 1.156 122.239 121.223 -0.234 0.000 2.034 73 L HA -0.271 4.055 4.340 -0.023 0.000 0.217 73 L C 2.440 179.170 176.870 -0.234 0.000 1.077 73 L CA 1.810 56.391 54.840 -0.432 0.000 0.769 73 L CB -0.674 40.747 42.059 -1.063 0.000 0.890 73 L HN 0.134 nan 8.230 nan 0.000 0.435 74 A N -0.048 122.727 122.820 -0.076 0.000 1.877 74 A HA -0.166 4.140 4.320 -0.023 0.000 0.216 74 A C 2.228 179.892 177.584 0.134 0.000 1.186 74 A CA 1.725 53.891 52.037 0.216 0.000 0.620 74 A CB -0.691 18.493 19.000 0.306 0.000 0.822 74 A HN 0.374 nan 8.150 nan 0.000 0.443 75 I N -0.400 120.190 120.570 0.034 0.000 2.226 75 I HA -0.241 3.916 4.170 -0.023 0.000 0.245 75 I C 2.238 178.349 176.117 -0.010 0.000 1.100 75 I CA 1.750 63.036 61.300 -0.024 0.000 1.374 75 I CB -0.386 37.521 38.000 -0.156 0.000 1.057 75 I HN 0.302 nan 8.210 nan 0.000 0.413 76 D N 0.752 121.141 120.400 -0.018 0.000 2.149 76 D HA -0.205 4.422 4.640 -0.023 0.000 0.198 76 D C 1.968 178.284 176.300 0.027 0.000 0.990 76 D CA 1.137 55.132 54.000 -0.008 0.000 0.839 76 D CB 0.028 40.815 40.800 -0.022 0.000 0.948 76 D HN 0.115 nan 8.370 nan 0.000 0.460 77 L N -0.289 120.976 121.223 0.072 0.000 2.072 77 L HA -0.045 4.281 4.340 -0.023 0.000 0.205 77 L C 2.276 179.189 176.870 0.072 0.000 1.079 77 L CA 1.316 56.219 54.840 0.105 0.000 0.752 77 L CB -0.610 41.578 42.059 0.215 0.000 0.906 77 L HN 0.165 nan 8.230 nan 0.000 0.436 78 C N -0.457 118.888 119.300 0.076 0.000 2.425 78 C HA -0.137 4.310 4.460 -0.023 0.000 0.277 78 C C 2.699 177.700 174.990 0.018 0.000 1.280 78 C CA 0.727 59.776 59.018 0.053 0.000 1.744 78 C CB -0.751 27.033 27.740 0.073 0.000 1.989 78 C HN 0.485 nan 8.230 nan 0.000 0.491 79 K N 0.753 121.160 120.400 0.010 0.000 2.057 79 K HA -0.149 4.158 4.320 -0.023 0.000 0.207 79 K C 2.097 178.696 176.600 -0.003 0.000 1.049 79 K CA 1.386 57.670 56.287 -0.004 0.000 0.931 79 K CB -0.102 32.391 32.500 -0.011 0.000 0.714 79 K HN 0.522 nan 8.250 nan 0.000 0.440 80 K N 0.587 120.990 120.400 0.006 0.000 2.001 80 K HA -0.084 4.222 4.320 -0.023 0.000 0.208 80 K C 2.131 178.729 176.600 -0.003 0.000 1.048 80 K CA 1.323 57.612 56.287 0.004 0.000 0.932 80 K CB -0.139 32.370 32.500 0.014 0.000 0.715 80 K HN 0.071 nan 8.250 nan 0.000 0.437 81 I N 0.806 121.376 120.570 -0.000 0.000 2.202 81 I HA -0.189 3.967 4.170 -0.023 0.000 0.242 81 I C 1.016 177.119 176.117 -0.022 0.000 1.091 81 I CA 0.794 62.084 61.300 -0.016 0.000 1.368 81 I CB -0.312 37.677 38.000 -0.017 0.000 1.058 81 I HN 0.231 nan 8.210 nan 0.000 0.410 82 A N 0.898 123.707 122.820 -0.017 0.000 2.745 82 A HA -0.115 4.191 4.320 -0.023 0.000 0.296 82 A C 0.486 178.048 177.584 -0.036 0.000 1.500 82 A CA 0.643 52.664 52.037 -0.027 0.000 0.766 82 A CB -2.078 16.906 19.000 -0.026 0.000 1.030 82 A HN 0.570 nan 8.150 nan 0.000 0.489 83 A N 0.195 122.996 122.820 -0.033 0.000 2.287 83 A HA 0.716 5.022 4.320 -0.023 0.000 0.317 83 A C 0.920 178.483 177.584 -0.035 0.000 1.220 83 A CA 0.341 52.360 52.037 -0.030 0.000 0.835 83 A CB 0.407 19.395 19.000 -0.021 0.000 1.180 83 A HN 2.169 nan 8.150 nan 0.000 0.500 84 G N 1.034 109.795 108.800 -0.066 0.000 2.187 84 G HA2 0.263 4.209 3.960 -0.023 0.000 0.239 84 G HA3 0.263 4.209 3.960 -0.023 0.000 0.239 84 G C 0.418 175.312 174.900 -0.010 0.000 1.200 84 G CA 1.182 46.206 45.100 -0.127 0.000 0.888 84 G HN 1.286 nan 8.290 nan 0.000 0.482 85 H N -1.485 117.522 119.070 -0.105 0.000 3.109 85 H HA -0.201 4.343 4.556 -0.020 0.000 0.245 85 H C 0.378 175.824 175.328 0.197 0.000 1.187 85 H CA 0.167 56.223 56.048 0.013 0.000 1.136 85 H CB -1.435 28.465 29.762 0.231 0.000 1.243 85 H HN 0.427 nan 8.280 nan 0.000 0.328 86 V N 1.799 121.831 119.914 0.196 0.000 2.567 86 V HA 0.345 4.451 4.120 -0.023 0.000 0.289 86 V C 0.331 176.636 176.094 0.352 0.000 1.049 86 V CA 0.110 62.561 62.300 0.251 0.000 0.969 86 V CB 0.757 32.660 31.823 0.133 0.000 0.995 86 V HN 0.308 nan 8.190 nan 0.000 0.471 87 F N 3.670 123.804 119.950 0.307 0.000 2.556 87 F HA 0.931 5.446 4.527 -0.020 0.000 0.327 87 F C -0.819 175.110 175.800 0.215 0.000 1.059 87 F CA -1.201 56.984 58.000 0.308 0.000 0.953 87 F CB 1.809 41.017 39.000 0.348 0.000 1.227 87 F HN 0.168 nan 8.300 nan 0.000 0.478 88 V N 3.399 123.563 119.914 0.418 0.000 2.569 88 V HA 0.449 4.555 4.120 -0.023 0.000 0.301 88 V C -0.644 175.664 176.094 0.357 0.000 1.044 88 V CA -0.623 61.833 62.300 0.259 0.000 0.874 88 V CB 1.750 33.705 31.823 0.219 0.000 1.002 88 V HN 0.735 nan 8.190 nan 0.000 0.424 89 I N 4.998 125.731 120.570 0.272 0.000 2.433 89 I HA 0.512 4.669 4.170 -0.023 0.000 0.292 89 I C -1.212 174.988 176.117 0.139 0.000 1.001 89 I CA -0.562 60.895 61.300 0.261 0.000 1.119 89 I CB 1.802 39.941 38.000 0.231 0.000 1.289 89 I HN 0.467 nan 8.210 nan 0.000 0.438 90 Y N 6.425 126.830 120.300 0.175 0.000 2.393 90 Y HA 0.682 5.218 4.550 -0.023 0.000 0.341 90 Y C -0.044 175.947 175.900 0.151 0.000 0.988 90 Y CA -0.765 57.417 58.100 0.137 0.000 1.078 90 Y CB 1.798 40.327 38.460 0.114 0.000 1.203 90 Y HN 0.319 nan 8.280 nan 0.000 0.453 91 I N 1.015 121.723 120.570 0.230 0.000 2.647 91 I HA 0.752 4.909 4.170 -0.023 0.000 0.295 91 I C -1.040 175.128 176.117 0.085 0.000 1.078 91 I CA -1.141 60.257 61.300 0.162 0.000 1.048 91 I CB 2.488 40.552 38.000 0.107 0.000 1.239 91 I HN 0.448 nan 8.210 nan 0.000 0.421 92 R N 3.153 123.680 120.500 0.045 0.000 2.854 92 R HA 0.492 4.819 4.340 -0.023 0.000 0.271 92 R C -0.213 176.043 176.300 -0.073 0.000 0.994 92 R CA -0.960 55.119 56.100 -0.034 0.000 0.945 92 R CB 1.377 31.668 30.300 -0.016 0.000 1.194 92 R HN 0.842 nan 8.270 nan 0.000 0.476 93 N N -1.385 117.224 118.700 -0.153 0.000 2.732 93 N HA -0.227 4.499 4.740 -0.023 0.000 0.250 93 N C -0.965 174.459 175.510 -0.143 0.000 1.097 93 N CA 1.619 54.582 53.050 -0.146 0.000 0.812 93 N CB -0.833 37.612 38.487 -0.070 0.000 1.148 93 N HN 0.689 nan 8.380 nan 0.000 0.572 94 A N -0.964 121.750 122.820 -0.175 0.000 2.539 94 A HA 0.689 4.996 4.320 -0.023 0.000 0.296 94 A C -1.081 176.382 177.584 -0.202 0.000 1.073 94 A CA -0.744 51.211 52.037 -0.137 0.000 0.700 94 A CB 1.024 20.015 19.000 -0.014 0.000 1.296 94 A HN 0.193 nan 8.150 nan 0.000 0.405 95 W N 1.218 122.552 121.300 0.057 0.000 2.381 95 W HA 0.458 5.099 4.660 -0.031 0.000 0.329 95 W C -1.769 174.767 176.519 0.029 0.000 1.157 95 W CA -1.744 55.635 57.345 0.055 0.000 1.240 95 W CB 0.921 30.422 29.460 0.068 0.000 1.199 95 W HN 0.544 nan 8.180 nan 0.000 0.579 96 P HA -0.271 nan 4.420 nan 0.000 0.216 96 P C 1.378 178.745 177.300 0.112 0.000 1.150 96 P CA 1.896 65.094 63.100 0.163 0.000 0.843 96 P CB -0.144 31.637 31.700 0.134 0.000 0.787 97 I N -3.549 117.084 120.570 0.106 0.000 2.530 97 I HA -0.195 3.961 4.170 -0.023 0.000 0.257 97 I C 1.384 177.510 176.117 0.015 0.000 1.179 97 I CA 1.700 63.009 61.300 0.015 0.000 1.440 97 I CB -0.930 37.015 38.000 -0.092 0.000 1.087 97 I HN -0.140 nan 8.210 nan 0.000 0.440 98 N N 1.238 119.982 118.700 0.073 0.000 2.457 98 N HA -0.038 4.689 4.740 -0.023 0.000 0.180 98 N C 1.674 177.197 175.510 0.021 0.000 1.050 98 N CA 1.763 54.844 53.050 0.051 0.000 0.906 98 N CB 0.409 38.951 38.487 0.091 0.000 0.968 98 N HN 0.642 nan 8.380 nan 0.000 0.445 99 V N -3.674 116.254 119.914 0.024 0.000 3.485 99 V HA 0.273 4.379 4.120 -0.023 0.000 0.280 99 V C 1.793 177.883 176.094 -0.007 0.000 1.495 99 V CA -0.042 62.256 62.300 -0.003 0.000 1.018 99 V CB -0.197 31.620 31.823 -0.010 0.000 0.818 99 V HN -0.045 nan 8.190 nan 0.000 0.436 100 L N 0.873 122.101 121.223 0.009 0.000 2.093 100 L HA -0.010 4.316 4.340 -0.023 0.000 0.208 100 L C 2.481 179.350 176.870 -0.002 0.000 1.085 100 L CA 1.796 56.644 54.840 0.013 0.000 0.755 100 L CB -0.344 41.727 42.059 0.021 0.000 0.904 100 L HN 0.381 nan 8.230 nan 0.000 0.435 101 N N 0.029 118.721 118.700 -0.012 0.000 2.244 101 N HA -0.110 4.616 4.740 -0.023 0.000 0.183 101 N C 1.747 177.242 175.510 -0.025 0.000 1.016 101 N CA 1.266 54.305 53.050 -0.017 0.000 0.866 101 N CB -0.183 38.291 38.487 -0.021 0.000 0.980 101 N HN 0.295 nan 8.380 nan 0.000 0.430 102 A N 1.001 123.801 122.820 -0.033 0.000 1.898 102 A HA -0.042 4.264 4.320 -0.023 0.000 0.216 102 A C 2.211 179.758 177.584 -0.061 0.000 1.181 102 A CA 0.746 52.754 52.037 -0.049 0.000 0.620 102 A CB -0.581 18.383 19.000 -0.059 0.000 0.819 102 A HN 0.209 nan 8.150 nan 0.000 0.442 103 I N -0.261 120.276 120.570 -0.056 0.000 2.118 103 I HA -0.352 3.804 4.170 -0.023 0.000 0.241 103 I C 2.444 178.539 176.117 -0.037 0.000 1.070 103 I CA 1.972 63.237 61.300 -0.059 0.000 1.327 103 I CB -0.533 37.466 38.000 -0.001 0.000 1.034 103 I HN 0.309 nan 8.210 nan 0.000 0.405 104 K N 0.938 121.333 120.400 -0.010 0.000 2.089 104 K HA -0.235 4.072 4.320 -0.023 0.000 0.210 104 K C 1.600 178.189 176.600 -0.018 0.000 1.048 104 K CA 2.279 58.562 56.287 -0.005 0.000 0.926 104 K CB -0.426 32.071 32.500 -0.006 0.000 0.714 104 K HN 0.405 nan 8.250 nan 0.000 0.448 105 N N 0.118 118.800 118.700 -0.029 0.000 2.467 105 N HA -0.006 4.721 4.740 -0.023 0.000 0.184 105 N C -0.596 174.888 175.510 -0.043 0.000 1.106 105 N CA -0.097 52.934 53.050 -0.031 0.000 0.892 105 N CB 0.376 38.845 38.487 -0.030 0.000 0.969 105 N HN -0.126 nan 8.380 nan 0.000 0.454 106 V N 2.670 122.545 119.914 -0.065 0.000 2.458 106 V HA -0.009 4.098 4.120 -0.023 0.000 0.287 106 V C -1.230 174.827 176.094 -0.061 0.000 1.009 106 V CA -0.681 61.566 62.300 -0.088 0.000 1.091 106 V CB 0.965 32.696 31.823 -0.153 0.000 0.960 106 V HN 0.097 nan 8.190 nan 0.000 0.476 107 P HA -0.131 nan 4.420 nan 0.000 0.218 107 P C 1.257 178.578 177.300 0.035 0.000 1.146 107 P CA 0.978 64.075 63.100 -0.006 0.000 0.813 107 P CB 0.370 32.066 31.700 -0.007 0.000 0.778 108 E N -1.126 119.053 120.200 -0.034 0.000 2.216 108 E HA -0.026 4.310 4.350 -0.023 0.000 0.192 108 E C 0.367 177.012 176.600 0.075 0.000 0.988 108 E CA 0.283 56.650 56.400 -0.055 0.000 0.834 108 E CB -0.479 29.051 29.700 -0.282 0.000 0.772 108 E HN -0.001 nan 8.360 nan 0.000 0.479 109 V N 2.639 122.551 119.914 -0.003 0.000 2.425 109 V HA -0.070 4.036 4.120 -0.023 0.000 0.276 109 V C 1.485 177.633 176.094 0.091 0.000 1.017 109 V CA 0.198 62.530 62.300 0.052 0.000 1.062 109 V CB 0.734 32.553 31.823 -0.006 0.000 0.997 109 V HN 0.162 nan 8.190 nan 0.000 0.476 110 V N 2.742 122.730 119.914 0.124 0.000 2.649 110 V HA 0.281 4.388 4.120 -0.023 0.000 0.248 110 V C 0.917 177.018 176.094 0.010 0.000 1.054 110 V CA 0.666 63.004 62.300 0.063 0.000 1.073 110 V CB -0.398 31.460 31.823 0.060 0.000 0.699 110 V HN 0.750 nan 8.190 nan 0.000 0.463 111 R N -0.846 119.646 120.500 -0.013 0.000 2.629 111 R HA 0.715 5.041 4.340 -0.023 0.000 0.266 111 R C -1.843 174.296 176.300 -0.267 0.000 1.051 111 R CA -0.679 55.316 56.100 -0.175 0.000 0.895 111 R CB 2.433 32.531 30.300 -0.337 0.000 1.246 111 R HN 0.290 nan 8.270 nan 0.000 0.459 112 I N 3.337 123.718 120.570 -0.315 0.000 2.436 112 I HA 0.261 4.417 4.170 -0.023 0.000 0.289 112 I C -0.033 175.855 176.117 -0.381 0.000 1.010 112 I CA -0.449 60.662 61.300 -0.314 0.000 1.098 112 I CB 1.567 39.519 38.000 -0.080 0.000 1.266 112 I HN 0.601 nan 8.210 nan 0.000 0.434 113 F N 3.933 123.838 119.950 -0.074 0.000 2.262 113 F HA 0.362 4.878 4.527 -0.018 0.000 0.292 113 F C 1.217 176.989 175.800 -0.046 0.000 1.081 113 F CA 0.125 58.090 58.000 -0.058 0.000 1.355 113 F CB 0.071 39.024 39.000 -0.078 0.000 1.069 113 F HN 0.493 nan 8.300 nan 0.000 0.506 114 A N -0.759 122.129 122.820 0.113 0.000 2.594 114 A HA 0.837 5.144 4.320 -0.023 0.000 0.295 114 A C -1.534 176.064 177.584 0.024 0.000 1.071 114 A CA -0.168 51.905 52.037 0.060 0.000 0.685 114 A CB 0.901 19.931 19.000 0.051 0.000 1.285 114 A HN 0.256 nan 8.150 nan 0.000 0.405 115 A N 0.874 123.710 122.820 0.026 0.000 2.530 115 A HA 0.844 5.150 4.320 -0.023 0.000 0.279 115 A C -0.512 177.099 177.584 0.045 0.000 1.109 115 A CA 0.288 52.344 52.037 0.031 0.000 0.763 115 A CB 1.092 20.117 19.000 0.041 0.000 1.257 115 A HN 2.011 nan 8.150 nan 0.000 0.424 116 T N 0.160 114.741 114.554 0.045 0.000 2.733 116 T HA 0.597 4.934 4.350 -0.023 0.000 0.312 116 T C -0.335 174.411 174.700 0.077 0.000 1.590 116 T CA 0.635 62.774 62.100 0.065 0.000 1.005 116 T CB 1.281 70.176 68.868 0.046 0.000 1.528 116 T HN 1.731 nan 8.240 nan 0.000 0.496 117 A N 1.791 124.673 122.820 0.104 0.000 2.603 117 A HA 0.431 4.737 4.320 -0.023 0.000 0.277 117 A C 0.418 178.058 177.584 0.094 0.000 1.158 117 A CA -0.286 51.816 52.037 0.109 0.000 0.962 117 A CB -0.035 19.064 19.000 0.165 0.000 1.189 117 A HN 0.623 nan 8.150 nan 0.000 0.552 118 N N 1.486 120.235 118.700 0.081 0.000 2.424 118 N HA 0.286 5.012 4.740 -0.023 0.000 0.257 118 N C -2.806 172.751 175.510 0.079 0.000 1.250 118 N CA -1.402 51.698 53.050 0.083 0.000 0.946 118 N CB -0.210 38.327 38.487 0.083 0.000 1.175 118 N HN -0.018 nan 8.380 nan 0.000 0.477 119 P HA -0.054 nan 4.420 nan 0.000 0.259 119 P C -0.618 176.712 177.300 0.049 0.000 1.155 119 P CA 0.541 63.696 63.100 0.092 0.000 0.759 119 P CB 0.248 32.050 31.700 0.170 0.000 0.753 120 L N 3.810 125.050 121.223 0.028 0.000 2.526 120 L HA 0.485 4.811 4.340 -0.023 0.000 0.263 120 L C -1.198 175.672 176.870 -0.001 0.000 0.943 120 L CA -0.331 54.513 54.840 0.007 0.000 0.859 120 L CB 1.901 43.967 42.059 0.012 0.000 1.313 120 L HN 0.180 nan 8.230 nan 0.000 0.406 121 K N 3.548 123.936 120.400 -0.020 0.000 2.435 121 K HA 0.811 5.117 4.320 -0.023 0.000 0.251 121 K C -1.554 175.024 176.600 -0.038 0.000 0.954 121 K CA -0.998 55.276 56.287 -0.023 0.000 0.820 121 K CB 2.772 35.253 32.500 -0.032 0.000 1.292 121 K HN 0.349 nan 8.250 nan 0.000 0.436 122 V N 3.118 123.006 119.914 -0.043 0.000 2.435 122 V HA 0.391 4.498 4.120 -0.023 0.000 0.290 122 V C -0.081 175.973 176.094 -0.066 0.000 1.030 122 V CA -0.874 61.380 62.300 -0.077 0.000 0.881 122 V CB 1.233 33.000 31.823 -0.093 0.000 0.983 122 V HN 0.600 nan 8.190 nan 0.000 0.445 123 I N 4.849 125.370 120.570 -0.081 0.000 2.301 123 I HA 0.361 4.517 4.170 -0.023 0.000 0.292 123 I C -0.395 175.707 176.117 -0.025 0.000 1.046 123 I CA -0.374 60.907 61.300 -0.031 0.000 1.282 123 I CB 1.072 39.052 38.000 -0.034 0.000 1.409 123 I HN 0.258 nan 8.210 nan 0.000 0.484 124 V N 5.716 125.637 119.914 0.011 0.000 2.435 124 V HA 0.587 4.694 4.120 -0.023 0.000 0.290 124 V C 0.490 176.601 176.094 0.029 0.000 1.030 124 V CA -0.591 61.702 62.300 -0.012 0.000 0.881 124 V CB 1.703 33.503 31.823 -0.039 0.000 0.983 124 V HN 0.842 nan 8.190 nan 0.000 0.445 125 A N 3.852 126.665 122.820 -0.011 0.000 2.290 125 A HA 0.652 4.959 4.320 -0.023 0.000 0.310 125 A C -0.068 177.428 177.584 -0.147 0.000 1.202 125 A CA -0.441 51.504 52.037 -0.154 0.000 0.837 125 A CB 0.453 19.357 19.000 -0.159 0.000 1.139 125 A HN 0.915 nan 8.150 nan 0.000 0.509 126 E N 2.286 122.375 120.200 -0.185 0.000 2.129 126 E HA 0.412 4.749 4.350 -0.023 0.000 0.268 126 E C 0.234 176.743 176.600 -0.153 0.000 0.900 126 E CA -0.628 55.694 56.400 -0.131 0.000 0.755 126 E CB 1.308 30.950 29.700 -0.097 0.000 1.117 126 E HN 0.551 nan 8.360 nan 0.000 0.410 127 V N 0.734 120.577 119.914 -0.119 0.000 3.263 127 V HA 0.396 4.502 4.120 -0.023 0.000 0.248 127 V C 0.414 176.459 176.094 -0.082 0.000 1.145 127 V CA 0.377 62.609 62.300 -0.114 0.000 1.107 127 V CB -0.051 31.718 31.823 -0.090 0.000 0.797 127 V HN 0.581 nan 8.190 nan 0.000 0.467 128 E N 0.303 120.463 120.200 -0.067 0.000 2.449 128 E HA 0.448 4.784 4.350 -0.023 0.000 0.278 128 E C -3.021 173.550 176.600 -0.047 0.000 0.992 128 E CA -2.496 53.873 56.400 -0.051 0.000 0.807 128 E CB 2.503 32.179 29.700 -0.040 0.000 1.350 128 E HN 0.067 nan 8.360 nan 0.000 0.462 129 P HA -0.030 nan 4.420 nan 0.000 0.261 129 P C -0.802 176.478 177.300 -0.034 0.000 1.203 129 P CA 0.903 63.982 63.100 -0.034 0.000 0.767 129 P CB 0.239 31.922 31.700 -0.028 0.000 0.785 130 E N 0.412 120.591 120.200 -0.036 0.000 3.547 130 E HA -0.172 4.164 4.350 -0.023 0.000 0.309 130 E C -0.222 176.354 176.600 -0.041 0.000 0.855 130 E CA 0.410 56.789 56.400 -0.036 0.000 1.122 130 E CB -0.681 29.001 29.700 -0.031 0.000 1.569 130 E HN 0.504 nan 8.360 nan 0.000 0.429 131 R N 0.908 121.382 120.500 -0.044 0.000 2.415 131 R HA 0.445 4.771 4.340 -0.023 0.000 0.292 131 R C -0.242 176.027 176.300 -0.051 0.000 1.295 131 R CA -0.254 55.819 56.100 -0.045 0.000 1.137 131 R CB 0.855 31.131 30.300 -0.041 0.000 1.135 131 R HN 0.053 nan 8.270 nan 0.000 0.560 132 R N -0.210 120.261 120.500 -0.048 0.000 2.803 132 R HA 0.809 5.136 4.340 -0.023 0.000 0.276 132 R C -0.034 176.245 176.300 -0.036 0.000 0.978 132 R CA -0.784 55.286 56.100 -0.050 0.000 0.939 132 R CB 2.438 32.709 30.300 -0.049 0.000 1.179 132 R HN 0.605 nan 8.270 nan 0.000 0.472 133 G N 0.163 108.941 108.800 -0.036 0.000 2.704 133 G HA2 0.420 4.366 3.960 -0.023 0.000 0.293 133 G HA3 0.420 4.366 3.960 -0.023 0.000 0.293 133 G C -1.396 173.470 174.900 -0.058 0.000 1.421 133 G CA -0.584 44.503 45.100 -0.021 0.000 0.870 133 G HN 0.330 nan 8.290 nan 0.000 0.492 134 V N 1.417 121.263 119.914 -0.114 0.000 2.470 134 V HA 0.132 4.239 4.120 -0.023 0.000 0.276 134 V C 1.164 177.137 176.094 -0.202 0.000 1.040 134 V CA -0.150 61.976 62.300 -0.289 0.000 1.008 134 V CB 1.102 32.473 31.823 -0.753 0.000 0.990 134 V HN 0.541 nan 8.190 nan 0.000 0.477 135 V N 4.128 123.967 119.914 -0.124 0.000 2.685 135 V HA 0.424 4.531 4.120 -0.023 0.000 0.244 135 V C 1.182 177.229 176.094 -0.078 0.000 1.054 135 V CA 1.760 64.048 62.300 -0.019 0.000 1.076 135 V CB 0.141 32.030 31.823 0.111 0.000 0.725 135 V HN 1.102 nan 8.190 nan 0.000 0.467 136 G N -1.279 107.420 108.800 -0.168 0.000 2.360 136 G HA2 0.407 4.354 3.960 -0.023 0.000 0.276 136 G HA3 0.407 4.354 3.960 -0.023 0.000 0.276 136 G C -1.936 172.877 174.900 -0.145 0.000 1.256 136 G CA 0.208 45.223 45.100 -0.142 0.000 0.890 136 G HN -0.011 nan 8.290 nan 0.000 0.486 137 V N -0.781 119.091 119.914 -0.070 0.000 3.049 137 V HA 0.667 4.773 4.120 -0.023 0.000 0.309 137 V C -0.834 175.235 176.094 -0.041 0.000 1.148 137 V CA -0.609 61.660 62.300 -0.053 0.000 0.990 137 V CB 2.255 34.073 31.823 -0.008 0.000 1.039 137 V HN 0.888 nan 8.190 nan 0.000 0.430 138 V N 3.174 123.062 119.914 -0.044 0.000 2.304 138 V HA 0.415 4.521 4.120 -0.023 0.000 0.278 138 V C -0.673 175.396 176.094 -0.041 0.000 1.018 138 V CA -0.479 61.790 62.300 -0.052 0.000 0.814 138 V CB 1.461 33.239 31.823 -0.074 0.000 1.021 138 V HN 0.836 nan 8.190 nan 0.000 0.440 139 D N 4.350 124.735 120.400 -0.025 0.000 2.467 139 D HA 0.529 5.155 4.640 -0.023 0.000 0.220 139 D C 0.755 177.060 176.300 0.008 0.000 1.103 139 D CA 1.356 55.355 54.000 -0.001 0.000 0.886 139 D CB 1.197 42.005 40.800 0.014 0.000 1.025 139 D HN 0.790 nan 8.370 nan 0.000 0.514 140 G N 3.334 112.146 108.800 0.020 0.000 2.569 140 G HA2 -0.242 3.704 3.960 -0.023 0.000 0.259 140 G HA3 -0.242 3.704 3.960 -0.023 0.000 0.259 140 G C -0.533 174.355 174.900 -0.019 0.000 1.263 140 G CA -0.263 44.895 45.100 0.097 0.000 0.928 140 G HN 0.677 nan 8.290 nan 0.000 0.572 141 H N 0.096 119.165 119.070 -0.001 0.000 2.529 141 H HA 0.665 5.207 4.556 -0.023 0.000 0.348 141 H C 0.987 176.311 175.328 -0.006 0.000 1.152 141 H CA 0.124 56.169 56.048 -0.004 0.000 1.202 141 H CB 1.602 31.361 29.762 -0.005 0.000 1.562 141 H HN 0.902 nan 8.280 nan 0.000 0.515 142 S N 2.240 117.982 115.700 0.070 0.000 2.596 142 S HA 0.262 4.719 4.470 -0.023 0.000 0.260 142 S C -2.101 172.529 174.600 0.051 0.000 1.336 142 S CA -1.136 57.087 58.200 0.039 0.000 0.993 142 S CB -0.070 63.139 63.200 0.015 0.000 0.923 142 S HN 0.447 nan 8.310 nan 0.000 0.567 143 P HA 0.338 nan 4.420 nan 0.000 0.275 143 P C 0.105 177.415 177.300 0.016 0.000 1.228 143 P CA -0.569 62.544 63.100 0.020 0.000 0.786 143 P CB 0.439 32.145 31.700 0.010 0.000 0.927 144 L N 0.283 121.512 121.223 0.009 0.000 2.477 144 L HA 0.315 4.642 4.340 -0.023 0.000 0.220 144 L C 1.175 178.044 176.870 -0.001 0.000 1.106 144 L CA 0.720 55.562 54.840 0.003 0.000 0.851 144 L CB -0.122 41.934 42.059 -0.005 0.000 0.994 144 L HN 0.728 nan 8.230 nan 0.000 0.462 145 G N -0.916 107.884 108.800 -0.001 0.000 2.360 145 G HA2 0.240 4.186 3.960 -0.023 0.000 0.276 145 G HA3 0.240 4.186 3.960 -0.023 0.000 0.276 145 G C -1.737 173.162 174.900 -0.003 0.000 1.256 145 G CA -0.560 44.538 45.100 -0.002 0.000 0.890 145 G HN -0.318 nan 8.290 nan 0.000 0.486 146 V N 1.172 121.084 119.914 -0.003 0.000 2.435 146 V HA 0.499 4.605 4.120 -0.023 0.000 0.290 146 V C 0.583 176.674 176.094 -0.004 0.000 1.030 146 V CA -0.563 61.735 62.300 -0.003 0.000 0.881 146 V CB 1.455 33.278 31.823 -0.002 0.000 0.983 146 V HN 0.881 nan 8.190 nan 0.000 0.445 147 E N 3.412 123.610 120.200 -0.004 0.000 2.558 147 E HA 0.018 4.354 4.350 -0.023 0.000 0.255 147 E C 0.357 176.955 176.600 -0.003 0.000 0.968 147 E CA -0.147 56.250 56.400 -0.005 0.000 0.939 147 E CB 0.649 30.348 29.700 -0.003 0.000 0.921 147 E HN 0.884 nan 8.360 nan 0.000 0.477 148 T N 1.553 116.105 114.554 -0.004 0.000 2.816 148 T HA 0.044 4.381 4.350 -0.023 0.000 0.282 148 T C 1.040 175.740 174.700 0.000 0.000 0.993 148 T CA -0.341 61.758 62.100 -0.002 0.000 0.994 148 T CB 1.397 70.263 68.868 -0.003 0.000 1.025 148 T HN 0.624 nan 8.240 nan 0.000 0.529 149 E N 0.407 120.608 120.200 0.001 0.000 2.160 149 E HA -0.133 4.204 4.350 -0.023 0.000 0.195 149 E C 1.923 178.525 176.600 0.004 0.000 0.991 149 E CA 1.468 57.870 56.400 0.003 0.000 0.810 149 E CB -0.296 29.406 29.700 0.003 0.000 0.742 149 E HN 0.695 nan 8.360 nan 0.000 0.466 150 K N 0.387 120.788 120.400 0.002 0.000 2.103 150 K HA -0.073 4.233 4.320 -0.023 0.000 0.204 150 K C 1.565 178.166 176.600 0.002 0.000 1.052 150 K CA 1.332 57.620 56.287 0.002 0.000 0.945 150 K CB -0.133 32.367 32.500 0.000 0.000 0.722 150 K HN 0.164 nan 8.250 nan 0.000 0.443 151 D N -0.007 120.392 120.400 -0.002 0.000 2.087 151 D HA -0.207 4.419 4.640 -0.023 0.000 0.192 151 D C 1.851 178.153 176.300 0.003 0.000 0.993 151 D CA 1.075 55.072 54.000 -0.005 0.000 0.828 151 D CB -0.189 40.605 40.800 -0.010 0.000 0.968 151 D HN 0.165 nan 8.370 nan 0.000 0.448 152 R N 0.605 121.109 120.500 0.007 0.000 2.153 152 R HA -0.200 4.126 4.340 -0.023 0.000 0.252 152 R C 1.759 178.073 176.300 0.024 0.000 1.158 152 R CA 1.414 57.524 56.100 0.015 0.000 0.975 152 R CB 0.133 30.441 30.300 0.013 0.000 0.871 152 R HN 0.078 nan 8.270 nan 0.000 0.450 153 E N 0.019 120.231 120.200 0.019 0.000 2.230 153 E HA -0.100 4.236 4.350 -0.023 0.000 0.192 153 E C 1.711 178.330 176.600 0.032 0.000 0.987 153 E CA 0.923 57.336 56.400 0.022 0.000 0.841 153 E CB 0.134 29.843 29.700 0.015 0.000 0.783 153 E HN 0.530 nan 8.360 nan 0.000 0.481 154 E N 0.556 120.775 120.200 0.031 0.000 2.112 154 E HA -0.139 4.197 4.350 -0.023 0.000 0.190 154 E C 2.096 178.747 176.600 0.086 0.000 0.979 154 E CA 0.826 57.253 56.400 0.044 0.000 0.814 154 E CB -0.112 29.598 29.700 0.017 0.000 0.762 154 E HN 0.144 nan 8.360 nan 0.000 0.460 155 R N 1.760 122.302 120.500 0.071 0.000 2.092 155 R HA -0.072 4.254 4.340 -0.023 0.000 0.231 155 R C 1.884 178.286 176.300 0.169 0.000 1.119 155 R CA 1.342 57.523 56.100 0.136 0.000 0.970 155 R CB -0.243 30.104 30.300 0.077 0.000 0.864 155 R HN -0.062 nan 8.270 nan 0.000 0.440 156 K N 0.774 121.230 120.400 0.093 0.000 2.032 156 K HA -0.154 4.153 4.320 -0.023 0.000 0.209 156 K C 2.138 178.768 176.600 0.050 0.000 1.048 156 K CA 1.915 58.238 56.287 0.061 0.000 0.927 156 K CB -0.122 32.400 32.500 0.037 0.000 0.712 156 K HN 0.191 nan 8.250 nan 0.000 0.441 157 K N 0.272 120.710 120.400 0.063 0.000 2.097 157 K HA -0.165 4.141 4.320 -0.023 0.000 0.206 157 K C 1.957 178.594 176.600 0.062 0.000 1.049 157 K CA 1.206 57.523 56.287 0.049 0.000 0.933 157 K CB -0.170 32.363 32.500 0.055 0.000 0.717 157 K HN 0.053 nan 8.250 nan 0.000 0.442 158 F N 1.288 121.217 119.950 -0.035 0.000 2.102 158 F HA -0.151 4.363 4.527 -0.022 0.000 0.298 158 F C 1.495 177.250 175.800 -0.074 0.000 1.105 158 F CA 1.429 59.398 58.000 -0.052 0.000 1.239 158 F CB -0.197 38.775 39.000 -0.047 0.000 0.991 158 F HN -0.039 nan 8.300 nan 0.000 0.474 159 L N -0.298 120.776 121.223 -0.249 0.000 2.109 159 L HA -0.120 4.206 4.340 -0.023 0.000 0.207 159 L C 2.590 179.309 176.870 -0.251 0.000 1.086 159 L CA 1.274 55.927 54.840 -0.312 0.000 0.760 159 L CB -0.488 41.539 42.059 -0.053 0.000 0.910 159 L HN 0.073 nan 8.230 nan 0.000 0.437 160 R N -0.436 119.976 120.500 -0.146 0.000 2.080 160 R HA -0.039 4.287 4.340 -0.023 0.000 0.222 160 R C 1.877 178.100 176.300 -0.129 0.000 1.107 160 R CA 0.960 56.995 56.100 -0.108 0.000 0.980 160 R CB 0.092 30.362 30.300 -0.050 0.000 0.879 160 R HN 0.377 nan 8.270 nan 0.000 0.439 161 E N -0.558 119.563 120.200 -0.131 0.000 2.330 161 E HA 0.031 4.367 4.350 -0.023 0.000 0.200 161 E C 1.710 178.227 176.600 -0.137 0.000 0.922 161 E CA 0.267 56.606 56.400 -0.101 0.000 0.935 161 E CB 0.652 30.325 29.700 -0.046 0.000 0.917 161 E HN 0.012 nan 8.360 nan 0.000 0.491 162 V N 1.325 121.111 119.914 -0.213 0.000 2.341 162 V HA -0.118 3.988 4.120 -0.023 0.000 0.240 162 V C 2.273 178.131 176.094 -0.393 0.000 1.035 162 V CA 1.536 63.699 62.300 -0.229 0.000 1.033 162 V CB 0.163 31.949 31.823 -0.061 0.000 0.678 162 V HN 0.239 nan 8.190 nan 0.000 0.464 163 V N -3.185 116.294 119.914 -0.725 0.000 3.590 163 V HA 0.289 4.396 4.120 -0.023 0.000 0.265 163 V C 0.992 176.625 176.094 -0.767 0.000 1.239 163 V CA 0.085 61.872 62.300 -0.856 0.000 1.117 163 V CB -0.520 30.554 31.823 -1.249 0.000 0.818 163 V HN 0.624 nan 8.190 nan 0.000 0.451 164 K N -0.639 119.466 120.400 -0.492 0.000 3.071 164 K HA -0.242 4.064 4.320 -0.023 0.000 0.265 164 K C 0.162 176.677 176.600 -0.143 0.000 1.060 164 K CA 1.172 57.301 56.287 -0.262 0.000 0.767 164 K CB -2.085 30.314 32.500 -0.168 0.000 1.241 164 K HN 0.615 nan 8.250 nan 0.000 0.486 165 Y N -0.073 120.137 120.300 -0.150 0.000 2.462 165 Y HA 0.178 4.719 4.550 -0.015 0.000 0.261 165 Y C 0.928 176.778 175.900 -0.083 0.000 1.146 165 Y CA 0.089 58.122 58.100 -0.112 0.000 1.283 165 Y CB 0.564 38.942 38.460 -0.137 0.000 1.090 165 Y HN -0.041 nan 8.280 nan 0.000 0.526 166 K N 0.076 120.506 120.400 0.051 0.000 2.443 166 K HA 0.558 4.864 4.320 -0.023 0.000 0.251 166 K C -0.725 175.872 176.600 -0.005 0.000 0.972 166 K CA -0.618 55.680 56.287 0.019 0.000 0.833 166 K CB 2.418 34.924 32.500 0.010 0.000 1.317 166 K HN -0.029 nan 8.250 nan 0.000 0.441 167 L N 0.000 121.222 121.223 -0.001 0.000 2.949 167 L HA 0.000 4.326 4.340 -0.023 0.000 0.249 167 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 167 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 167 L HN 0.000 nan 8.230 nan 0.000 0.502