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 1gwk_1_A DATA FIRST_RESID 4 DATA SEQUENCE RATYTVIFKN ASGLPNGYDN WGWGCTLSYY GGAXIINPQE GKYGAVSLKR DATA SEQUENCE NSGSFRGGSL RFDXKNEGKV KILVENSEAD EKFEVETISP SDEYVTYILD DATA SEQUENCE VDFDLPFDRI DFQDAPGNGD RIWIKNLVHS TGSADDFVDP I 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.286 176.300 -0.023 0.000 0.893 4 R CA 0.000 56.104 56.100 0.007 0.000 0.921 4 R CB 0.000 30.319 30.300 0.032 0.000 0.687 5 A N 1.087 123.867 122.820 -0.067 0.000 2.351 5 A HA 0.505 4.822 4.320 -0.006 0.000 0.257 5 A C -0.208 177.247 177.584 -0.215 0.000 1.087 5 A CA 0.017 51.920 52.037 -0.223 0.000 0.798 5 A CB 0.582 19.304 19.000 -0.463 0.000 1.033 5 A HN 0.509 nan 8.150 nan 0.000 0.488 6 T N 2.006 116.436 114.554 -0.207 0.000 2.771 6 T HA 0.451 4.798 4.350 -0.006 0.000 0.291 6 T C -1.030 173.533 174.700 -0.229 0.000 0.954 6 T CA 0.585 62.630 62.100 -0.092 0.000 1.045 6 T CB -0.051 68.824 68.868 0.011 0.000 0.917 6 T HN 0.363 nan 8.240 nan 0.000 0.484 7 Y N 1.502 121.802 120.300 0.000 0.000 2.331 7 Y HA 0.396 4.943 4.550 -0.004 0.000 0.338 7 Y C 0.902 176.861 175.900 0.098 0.000 0.992 7 Y CA -0.807 57.292 58.100 -0.001 0.000 1.121 7 Y CB 1.455 39.860 38.460 -0.092 0.000 1.184 7 Y HN 0.490 nan 8.280 nan 0.000 0.469 8 T N 3.867 118.598 114.554 0.295 0.000 2.809 8 T HA 0.322 4.668 4.350 -0.006 0.000 0.296 8 T C -0.444 174.424 174.700 0.280 0.000 1.015 8 T CA -0.636 61.654 62.100 0.318 0.000 0.954 8 T CB 0.403 69.559 68.868 0.481 0.000 0.950 8 T HN 0.271 nan 8.240 nan 0.000 0.450 9 V N 5.692 125.738 119.914 0.220 0.000 2.479 9 V HA 0.163 4.280 4.120 -0.006 0.000 0.281 9 V C 1.289 177.489 176.094 0.177 0.000 1.031 9 V CA 0.189 62.588 62.300 0.165 0.000 1.038 9 V CB 0.190 32.088 31.823 0.124 0.000 0.981 9 V HN 0.869 nan 8.190 nan 0.000 0.478 10 I N 4.796 125.440 120.570 0.123 0.000 2.385 10 I HA 0.148 4.315 4.170 -0.006 0.000 0.244 10 I C 0.533 176.758 176.117 0.179 0.000 1.089 10 I CA 1.160 62.518 61.300 0.097 0.000 1.410 10 I CB 0.190 38.175 38.000 -0.026 0.000 1.117 10 I HN 0.704 nan 8.210 nan 0.000 0.429 11 F N -1.724 118.231 119.950 0.008 0.000 2.668 11 F HA 0.542 5.066 4.527 -0.005 0.000 0.309 11 F C -0.076 175.751 175.800 0.045 0.000 1.117 11 F CA -1.134 56.879 58.000 0.021 0.000 0.951 11 F CB 1.137 40.137 39.000 -0.000 0.000 1.323 11 F HN -0.348 nan 8.300 nan 0.000 0.451 12 K N 0.260 120.777 120.400 0.195 0.000 2.629 12 K HA 0.298 4.614 4.320 -0.006 0.000 0.239 12 K C -0.328 176.412 176.600 0.233 0.000 1.102 12 K CA -0.351 55.986 56.287 0.083 0.000 1.019 12 K CB -0.056 32.482 32.500 0.062 0.000 1.481 12 K HN 0.510 nan 8.250 nan 0.000 0.455 13 N N 1.009 119.832 118.700 0.205 0.000 2.456 13 N HA 0.331 5.067 4.740 -0.006 0.000 0.288 13 N C -1.208 174.424 175.510 0.204 0.000 1.059 13 N CA -0.075 53.094 53.050 0.197 0.000 0.946 13 N CB 1.828 40.363 38.487 0.081 0.000 1.150 13 N HN 0.254 nan 8.380 nan 0.000 0.479 14 A N 0.597 123.519 122.820 0.170 0.000 2.337 14 A HA 0.504 4.820 4.320 -0.006 0.000 0.329 14 A C 0.530 178.056 177.584 -0.096 0.000 1.146 14 A CA -0.554 51.455 52.037 -0.046 0.000 0.800 14 A CB 0.657 19.521 19.000 -0.227 0.000 1.220 14 A HN 0.653 nan 8.150 nan 0.000 0.472 15 S N 0.601 116.093 115.700 -0.346 0.000 2.780 15 S HA 0.576 5.043 4.470 -0.006 0.000 0.248 15 S C 0.548 174.535 174.600 -1.021 0.000 1.036 15 S CA 0.375 58.282 58.200 -0.488 0.000 1.061 15 S CB -0.131 62.949 63.200 -0.200 0.000 1.037 15 S HN 2.061 nan 8.310 nan 0.000 0.584 16 G N 0.704 108.717 108.800 -1.311 0.000 2.430 16 G HA2 0.463 4.419 3.960 -0.006 0.000 0.300 16 G HA3 0.463 4.419 3.960 -0.006 0.000 0.300 16 G C -1.430 173.130 174.900 -0.567 0.000 1.330 16 G CA -1.098 43.405 45.100 -0.996 0.000 0.813 16 G HN 0.264 nan 8.290 nan 0.000 0.487 17 L N 1.294 122.406 121.223 -0.184 0.000 2.499 17 L HA 0.223 4.560 4.340 -0.006 0.000 0.281 17 L C -1.663 175.161 176.870 -0.077 0.000 1.234 17 L CA -1.008 53.798 54.840 -0.057 0.000 0.839 17 L CB 0.258 42.349 42.059 0.054 0.000 1.104 17 L HN 0.258 nan 8.230 nan 0.000 0.500 18 P HA 0.039 nan 4.420 nan 0.000 0.269 18 P C -0.903 176.507 177.300 0.183 0.000 1.209 18 P CA -0.344 62.779 63.100 0.038 0.000 0.776 18 P CB 0.303 32.002 31.700 -0.003 0.000 0.876 19 N N 1.552 120.355 118.700 0.171 0.000 2.447 19 N HA 0.209 4.946 4.740 -0.006 0.000 0.263 19 N C 1.484 177.145 175.510 0.252 0.000 1.226 19 N CA 1.528 54.675 53.050 0.161 0.000 0.906 19 N CB -0.142 38.414 38.487 0.117 0.000 1.060 19 N HN 0.752 nan 8.380 nan 0.000 0.468 20 G N 1.068 109.954 108.800 0.143 0.000 2.159 20 G HA2 -0.273 3.683 3.960 -0.006 0.000 0.256 20 G HA3 -0.273 3.683 3.960 -0.006 0.000 0.256 20 G C -0.637 174.172 174.900 -0.151 0.000 0.977 20 G CA 0.084 45.196 45.100 0.020 0.000 0.652 20 G HN 0.549 nan 8.290 nan 0.000 0.531 21 Y N 0.243 120.558 120.300 0.026 0.000 2.446 21 Y HA 0.673 5.219 4.550 -0.005 0.000 0.345 21 Y C 0.176 176.087 175.900 0.018 0.000 0.984 21 Y CA -1.057 57.055 58.100 0.020 0.000 1.058 21 Y CB 1.891 40.394 38.460 0.071 0.000 1.220 21 Y HN 0.107 nan 8.280 nan 0.000 0.455 22 D N 0.663 121.114 120.400 0.086 0.000 2.442 22 D HA 0.200 4.837 4.640 -0.006 0.000 0.254 22 D C -1.266 175.142 176.300 0.181 0.000 1.069 22 D CA -0.531 53.548 54.000 0.133 0.000 1.017 22 D CB 1.450 42.336 40.800 0.144 0.000 1.172 22 D HN 0.539 nan 8.370 nan 0.000 0.561 23 N N 0.971 119.831 118.700 0.266 0.000 2.443 23 N HA 0.198 4.935 4.740 -0.006 0.000 0.269 23 N C -0.939 174.850 175.510 0.466 0.000 0.985 23 N CA -0.474 52.745 53.050 0.283 0.000 0.921 23 N CB 0.504 39.105 38.487 0.191 0.000 1.195 23 N HN 0.294 nan 8.380 nan 0.000 0.492 24 W N 2.583 123.963 121.300 0.132 0.000 3.067 24 W HA 0.498 5.155 4.660 -0.005 0.000 0.417 24 W C 1.111 177.751 176.519 0.200 0.000 1.029 24 W CA -0.838 56.595 57.345 0.147 0.000 1.992 24 W CB -0.082 29.465 29.460 0.146 0.000 1.122 24 W HN 0.540 nan 8.180 nan 0.000 0.681 25 G N 0.434 109.435 108.800 0.334 0.000 2.489 25 G HA2 0.409 4.366 3.960 -0.006 0.000 0.271 25 G HA3 0.409 4.366 3.960 -0.006 0.000 0.271 25 G C -1.185 173.901 174.900 0.310 0.000 1.427 25 G CA -0.234 45.002 45.100 0.227 0.000 1.057 25 G HN 0.199 nan 8.290 nan 0.000 0.532 26 W N -4.723 116.621 121.300 0.074 0.000 3.146 26 W HA 0.518 5.175 4.660 -0.005 0.000 0.319 26 W C 0.492 177.031 176.519 0.033 0.000 1.258 26 W CA -0.877 56.495 57.345 0.046 0.000 1.189 26 W CB 0.663 30.149 29.460 0.043 0.000 1.412 26 W HN 1.627 nan 8.180 nan 0.000 0.567 27 G N 0.315 109.208 108.800 0.155 0.000 2.258 27 G HA2 -0.202 3.754 3.960 -0.006 0.000 0.274 27 G HA3 -0.202 3.754 3.960 -0.006 0.000 0.274 27 G C -0.178 174.672 174.900 -0.083 0.000 1.021 27 G CA 0.550 45.689 45.100 0.064 0.000 0.798 27 G HN 1.000 nan 8.290 nan 0.000 0.507 28 C N -1.699 117.541 119.300 -0.101 0.000 3.080 28 C HA 0.871 5.327 4.460 -0.006 0.000 0.307 28 C C 0.317 175.254 174.990 -0.089 0.000 1.311 28 C CA -0.520 58.423 59.018 -0.125 0.000 1.533 28 C CB 1.940 29.574 27.740 -0.176 0.000 1.970 28 C HN 0.454 nan 8.230 nan 0.000 0.467 29 T N 1.574 116.060 114.554 -0.113 0.000 2.856 29 T HA 0.705 5.052 4.350 -0.006 0.000 0.283 29 T C -1.121 173.479 174.700 -0.166 0.000 1.008 29 T CA -0.217 61.818 62.100 -0.108 0.000 0.997 29 T CB 0.784 69.590 68.868 -0.104 0.000 0.992 29 T HN 0.332 nan 8.240 nan 0.000 0.454 30 L N 3.344 124.467 121.223 -0.167 0.000 2.334 30 L HA 0.740 5.076 4.340 -0.006 0.000 0.276 30 L C 0.269 176.930 176.870 -0.349 0.000 1.014 30 L CA -0.084 54.573 54.840 -0.305 0.000 0.815 30 L CB 1.800 43.701 42.059 -0.264 0.000 1.268 30 L HN 0.842 nan 8.230 nan 0.000 0.428 31 S N 0.903 116.267 115.700 -0.560 0.000 2.720 31 S HA 0.834 5.301 4.470 -0.006 0.000 0.287 31 S C -1.459 172.703 174.600 -0.729 0.000 1.168 31 S CA -0.792 57.149 58.200 -0.432 0.000 0.832 31 S CB 1.716 64.805 63.200 -0.185 0.000 1.166 31 S HN 0.270 nan 8.310 nan 0.000 0.493 32 Y N -0.619 119.697 120.300 0.025 0.000 2.470 32 Y HA 0.756 5.302 4.550 -0.006 0.000 0.341 32 Y C -1.170 174.859 175.900 0.215 0.000 1.021 32 Y CA -0.707 57.434 58.100 0.068 0.000 1.025 32 Y CB 1.959 40.431 38.460 0.020 0.000 1.266 32 Y HN 0.886 nan 8.280 nan 0.000 0.448 33 Y N -0.090 120.322 120.300 0.186 0.000 2.573 33 Y HA 0.474 5.021 4.550 -0.005 0.000 0.328 33 Y C 0.431 176.438 175.900 0.178 0.000 1.170 33 Y CA -0.661 57.535 58.100 0.158 0.000 1.078 33 Y CB 2.048 40.588 38.460 0.133 0.000 1.341 33 Y HN 0.750 nan 8.280 nan 0.000 0.459 34 G N 2.287 110.787 108.800 -0.501 0.000 2.296 34 G HA2 0.028 3.984 3.960 -0.006 0.000 0.282 34 G HA3 0.028 3.984 3.960 -0.006 0.000 0.282 34 G C 1.206 176.079 174.900 -0.045 0.000 1.014 34 G CA 1.513 46.463 45.100 -0.249 0.000 0.812 34 G HN 2.248 nan 8.290 nan 0.000 0.508 35 G N -2.205 106.599 108.800 0.006 0.000 2.184 35 G HA2 0.121 4.078 3.960 -0.006 0.000 0.264 35 G HA3 0.121 4.078 3.960 -0.006 0.000 0.264 35 G C 0.902 175.913 174.900 0.186 0.000 0.975 35 G CA 1.371 46.519 45.100 0.079 0.000 0.642 35 G HN 2.263 nan 8.290 nan 0.000 0.536 39 I N 5.385 125.662 120.570 -0.488 0.000 2.359 39 I HA 0.358 4.524 4.170 -0.006 0.000 0.294 39 I C 0.053 175.943 176.117 -0.377 0.000 0.987 39 I CA -0.442 60.634 61.300 -0.373 0.000 1.225 39 I CB 1.206 39.033 38.000 -0.288 0.000 1.366 39 I HN 0.485 nan 8.210 nan 0.000 0.466 40 N N 7.693 126.216 118.700 -0.295 0.000 2.800 40 N HA 0.324 5.061 4.740 -0.006 0.000 0.240 40 N C -2.605 172.794 175.510 -0.185 0.000 1.096 40 N CA -1.297 51.607 53.050 -0.243 0.000 0.877 40 N CB 1.481 39.841 38.487 -0.212 0.000 1.138 40 N HN 0.245 nan 8.380 nan 0.000 0.509 41 P HA 0.129 nan 4.420 nan 0.000 0.274 41 P C -0.589 176.637 177.300 -0.124 0.000 1.231 41 P CA -0.090 62.917 63.100 -0.155 0.000 0.790 41 P CB 1.012 32.619 31.700 -0.155 0.000 0.951 42 Q N 0.630 120.369 119.800 -0.102 0.000 2.256 42 Q HA 0.211 4.548 4.340 -0.006 0.000 0.257 42 Q C -0.233 175.712 176.000 -0.092 0.000 0.936 42 Q CA -0.607 55.150 55.803 -0.078 0.000 0.903 42 Q CB 1.122 29.834 28.738 -0.043 0.000 1.263 42 Q HN 0.395 nan 8.270 nan 0.000 0.440 43 E N 0.670 120.815 120.200 -0.091 0.000 2.452 43 E HA 0.067 4.413 4.350 -0.006 0.000 0.261 43 E C 0.644 177.174 176.600 -0.117 0.000 0.987 43 E CA 0.744 57.074 56.400 -0.117 0.000 0.926 43 E CB 0.313 29.961 29.700 -0.086 0.000 0.934 43 E HN 0.965 nan 8.360 nan 0.000 0.452 44 G N 2.972 111.648 108.800 -0.207 0.000 2.199 44 G HA2 -0.285 3.671 3.960 -0.006 0.000 0.254 44 G HA3 -0.285 3.671 3.960 -0.006 0.000 0.254 44 G C 0.908 175.751 174.900 -0.095 0.000 0.982 44 G CA 0.176 45.181 45.100 -0.160 0.000 0.632 44 G HN 0.423 nan 8.290 nan 0.000 0.529 45 K N -0.253 120.096 120.400 -0.085 0.000 2.361 45 K HA 0.268 4.584 4.320 -0.006 0.000 0.194 45 K C 0.761 177.569 176.600 0.345 0.000 1.032 45 K CA 0.083 56.455 56.287 0.142 0.000 1.048 45 K CB 0.080 32.672 32.500 0.155 0.000 0.842 45 K HN 0.697 nan 8.250 nan 0.000 0.526 46 Y N 0.448 120.842 120.300 0.156 0.000 3.108 46 Y HA -0.239 4.307 4.550 -0.006 0.000 0.208 46 Y C 0.980 176.971 175.900 0.152 0.000 1.245 46 Y CA 0.436 58.634 58.100 0.163 0.000 1.171 46 Y CB -2.366 36.214 38.460 0.200 0.000 1.331 46 Y HN 0.087 nan 8.280 nan 0.000 0.534 47 G N 0.095 108.890 108.800 -0.008 0.000 2.554 47 G HA2 0.556 4.512 3.960 -0.006 0.000 0.238 47 G HA3 0.556 4.512 3.960 -0.006 0.000 0.238 47 G C -0.176 174.342 174.900 -0.637 0.000 1.259 47 G CA 0.108 44.948 45.100 -0.432 0.000 0.843 47 G HN 0.928 nan 8.290 nan 0.000 0.582 48 A N 0.848 122.943 122.820 -1.208 0.000 2.486 48 A HA 0.641 4.958 4.320 -0.006 0.000 0.300 48 A C -0.564 176.681 177.584 -0.565 0.000 1.048 48 A CA -0.512 51.043 52.037 -0.804 0.000 0.696 48 A CB 1.888 20.324 19.000 -0.940 0.000 1.278 48 A HN 0.926 nan 8.150 nan 0.000 0.405 49 V N 1.353 121.129 119.914 -0.231 0.000 2.583 49 V HA 0.535 4.652 4.120 -0.006 0.000 0.287 49 V C 0.616 176.734 176.094 0.040 0.000 1.051 49 V CA 0.297 62.563 62.300 -0.056 0.000 1.010 49 V CB 1.616 33.454 31.823 0.025 0.000 0.988 49 V HN 0.927 nan 8.190 nan 0.000 0.478 50 S N 5.974 121.741 115.700 0.111 0.000 2.652 50 S HA 0.510 4.976 4.470 -0.006 0.000 0.252 50 S C -0.829 173.892 174.600 0.202 0.000 1.219 50 S CA -0.655 57.645 58.200 0.166 0.000 1.151 50 S CB 0.159 63.504 63.200 0.241 0.000 1.080 50 S HN 0.551 nan 8.310 nan 0.000 0.481 51 L N 4.243 125.601 121.223 0.224 0.000 2.313 51 L HA 0.465 4.802 4.340 -0.006 0.000 0.282 51 L C 0.100 177.141 176.870 0.285 0.000 1.092 51 L CA -0.470 54.538 54.840 0.281 0.000 0.831 51 L CB 0.605 42.848 42.059 0.306 0.000 1.159 51 L HN 0.466 nan 8.230 nan 0.000 0.442 52 K N 4.753 125.236 120.400 0.140 0.000 2.394 52 K HA 0.290 4.606 4.320 -0.006 0.000 0.260 52 K C -0.386 176.032 176.600 -0.304 0.000 0.967 52 K CA -0.566 55.590 56.287 -0.218 0.000 0.855 52 K CB 1.054 33.029 32.500 -0.875 0.000 1.101 52 K HN 0.391 nan 8.250 nan 0.000 0.433 53 R N 4.036 124.291 120.500 -0.408 0.000 2.351 53 R HA 0.078 4.414 4.340 -0.006 0.000 0.318 53 R C -0.052 175.914 176.300 -0.558 0.000 1.055 53 R CA 0.421 56.017 56.100 -0.839 0.000 0.968 53 R CB 0.173 30.110 30.300 -0.604 0.000 0.974 53 R HN 0.919 nan 8.270 nan 0.000 0.439 54 N N 0.758 119.157 118.700 -0.502 0.000 2.166 54 N HA -0.155 4.581 4.740 -0.006 0.000 0.186 54 N C -0.028 175.340 175.510 -0.237 0.000 1.019 54 N CA 1.004 53.878 53.050 -0.294 0.000 0.856 54 N CB 0.107 38.481 38.487 -0.187 0.000 0.993 54 N HN 0.354 nan 8.380 nan 0.000 0.426 55 S N -0.279 115.262 115.700 -0.265 0.000 2.733 55 S HA 0.600 5.067 4.470 -0.006 0.000 0.294 55 S C -0.263 174.184 174.600 -0.254 0.000 1.149 55 S CA -0.050 58.027 58.200 -0.205 0.000 1.034 55 S CB 0.721 63.834 63.200 -0.146 0.000 1.015 55 S HN 0.532 nan 8.310 nan 0.000 0.486 56 G N 2.878 111.530 108.800 -0.246 0.000 2.566 56 G HA2 0.192 4.149 3.960 -0.006 0.000 0.599 56 G HA3 0.192 4.149 3.960 -0.006 0.000 0.599 56 G C -0.681 173.985 174.900 -0.390 0.000 1.292 56 G CA -0.307 44.616 45.100 -0.295 0.000 0.922 56 G HN 1.250 nan 8.290 nan 0.000 0.514 57 S N -1.161 114.253 115.700 -0.477 0.000 2.550 57 S HA 0.779 5.245 4.470 -0.006 0.000 0.270 57 S C -1.261 172.907 174.600 -0.719 0.000 1.145 57 S CA -0.564 57.318 58.200 -0.529 0.000 0.852 57 S CB 1.246 64.272 63.200 -0.291 0.000 1.119 57 S HN 0.752 nan 8.310 nan 0.000 0.465 58 F N 1.776 121.321 119.950 -0.675 0.000 2.470 58 F HA 0.618 5.142 4.527 -0.005 0.000 0.329 58 F C 0.747 176.129 175.800 -0.698 0.000 1.072 58 F CA -0.741 56.726 58.000 -0.888 0.000 0.989 58 F CB 1.184 39.139 39.000 -1.742 0.000 1.193 58 F HN 0.242 nan 8.300 nan 0.000 0.481 59 R N 1.161 121.611 120.500 -0.082 0.000 2.439 59 R HA 0.556 4.893 4.340 -0.006 0.000 0.310 59 R C 0.505 176.981 176.300 0.293 0.000 0.955 59 R CA -0.439 55.713 56.100 0.088 0.000 0.853 59 R CB 1.443 31.767 30.300 0.039 0.000 1.171 59 R HN 0.869 nan 8.270 nan 0.000 0.449 60 G N 2.494 111.549 108.800 0.425 0.000 2.652 60 G HA2 -0.242 3.714 3.960 -0.006 0.000 0.318 60 G HA3 -0.242 3.714 3.960 -0.006 0.000 0.318 60 G C 0.687 175.865 174.900 0.463 0.000 1.295 60 G CA 0.600 45.924 45.100 0.373 0.000 0.999 60 G HN 1.183 nan 8.290 nan 0.000 0.548 61 G N -1.680 107.260 108.800 0.232 0.000 2.583 61 G HA2 0.283 4.239 3.960 -0.006 0.000 0.292 61 G HA3 0.283 4.239 3.960 -0.006 0.000 0.292 61 G C 0.541 175.500 174.900 0.099 0.000 1.203 61 G CA 2.421 47.579 45.100 0.096 0.000 0.987 61 G HN 2.983 nan 8.290 nan 0.000 0.554 62 S N -1.544 114.142 115.700 -0.024 0.000 2.596 62 S HA 0.738 5.205 4.470 -0.006 0.000 0.270 62 S C -1.021 173.618 174.600 0.065 0.000 1.155 62 S CA -0.705 57.531 58.200 0.060 0.000 0.827 62 S CB 2.115 65.356 63.200 0.068 0.000 1.130 62 S HN 1.159 nan 8.310 nan 0.000 0.467 63 L N 1.621 122.906 121.223 0.103 0.000 2.341 63 L HA 0.694 5.031 4.340 -0.006 0.000 0.278 63 L C -0.047 176.864 176.870 0.068 0.000 1.005 63 L CA -0.701 54.241 54.840 0.170 0.000 0.818 63 L CB 1.795 44.007 42.059 0.255 0.000 1.259 63 L HN 0.682 nan 8.230 nan 0.000 0.418 64 R N 4.115 124.641 120.500 0.043 0.000 2.562 64 R HA 0.717 5.054 4.340 -0.006 0.000 0.298 64 R C -1.784 174.596 176.300 0.133 0.000 0.961 64 R CA -0.351 55.647 56.100 -0.171 0.000 0.881 64 R CB 1.837 31.815 30.300 -0.537 0.000 1.159 64 R HN 0.538 nan 8.270 nan 0.000 0.450 65 F N -0.143 119.805 119.950 -0.004 0.000 2.744 65 F HA 0.442 4.967 4.527 -0.004 0.000 0.311 65 F C -1.393 174.463 175.800 0.094 0.000 1.144 65 F CA -1.209 56.807 58.000 0.027 0.000 0.938 65 F CB 0.881 39.936 39.000 0.092 0.000 1.292 65 F HN 0.270 nan 8.300 nan 0.000 0.444 69 N N 1.152 119.917 118.700 0.108 0.000 2.635 69 N HA 0.075 4.812 4.740 -0.006 0.000 0.260 69 N C -0.647 174.957 175.510 0.157 0.000 1.078 69 N CA -0.711 52.476 53.050 0.229 0.000 1.012 69 N CB 1.698 40.277 38.487 0.154 0.000 1.677 69 N HN 0.817 nan 8.380 nan 0.000 0.514 70 E N 0.497 120.822 120.200 0.208 0.000 2.274 70 E HA 0.082 4.429 4.350 -0.006 0.000 0.194 70 E C 0.834 177.475 176.600 0.069 0.000 0.996 70 E CA 0.882 57.357 56.400 0.124 0.000 0.840 70 E CB 0.208 29.993 29.700 0.142 0.000 0.772 70 E HN 0.673 nan 8.360 nan 0.000 0.491 71 G N 0.179 109.017 108.800 0.063 0.000 2.798 71 G HA2 0.355 4.311 3.960 -0.006 0.000 0.286 71 G HA3 0.355 4.311 3.960 -0.006 0.000 0.286 71 G C -1.169 173.754 174.900 0.039 0.000 1.389 71 G CA -0.857 44.266 45.100 0.039 0.000 0.894 71 G HN -0.152 nan 8.290 nan 0.000 0.488 72 K N -0.403 120.016 120.400 0.031 0.000 2.448 72 K HA 0.352 4.668 4.320 -0.006 0.000 0.278 72 K C -0.539 176.076 176.600 0.026 0.000 1.009 72 K CA 0.110 56.413 56.287 0.026 0.000 0.995 72 K CB 1.162 33.676 32.500 0.023 0.000 0.917 72 K HN 0.135 nan 8.250 nan 0.000 0.481 73 V N 3.536 123.460 119.914 0.018 0.000 2.604 73 V HA 0.256 4.373 4.120 -0.006 0.000 0.305 73 V C -0.269 175.823 176.094 -0.004 0.000 1.043 73 V CA -0.891 61.422 62.300 0.021 0.000 0.888 73 V CB 1.665 33.519 31.823 0.051 0.000 0.995 73 V HN 0.645 nan 8.190 nan 0.000 0.429 74 K N 4.654 125.046 120.400 -0.013 0.000 2.213 74 K HA 0.563 4.879 4.320 -0.006 0.000 0.270 74 K C -1.100 175.436 176.600 -0.106 0.000 1.002 74 K CA -0.629 55.627 56.287 -0.052 0.000 0.868 74 K CB 0.953 33.430 32.500 -0.038 0.000 1.093 74 K HN 0.506 nan 8.250 nan 0.000 0.454 75 I N 6.284 126.763 120.570 -0.151 0.000 2.336 75 I HA 0.324 4.491 4.170 -0.006 0.000 0.292 75 I C -0.545 175.415 176.117 -0.262 0.000 0.991 75 I CA -0.774 60.357 61.300 -0.280 0.000 1.227 75 I CB 0.691 38.564 38.000 -0.211 0.000 1.366 75 I HN 0.527 nan 8.210 nan 0.000 0.466 76 L N 6.694 127.726 121.223 -0.318 0.000 2.376 76 L HA 0.746 5.082 4.340 -0.006 0.000 0.258 76 L C -0.162 176.545 176.870 -0.273 0.000 1.013 76 L CA -0.933 53.760 54.840 -0.245 0.000 0.822 76 L CB 1.909 43.866 42.059 -0.170 0.000 1.388 76 L HN 0.421 nan 8.230 nan 0.000 0.413 77 V N -2.510 117.238 119.914 -0.277 0.000 2.815 77 V HA 0.820 4.936 4.120 -0.006 0.000 0.314 77 V C -0.725 175.273 176.094 -0.160 0.000 1.064 77 V CA -0.472 61.656 62.300 -0.287 0.000 0.952 77 V CB 1.911 33.267 31.823 -0.779 0.000 1.020 77 V HN 0.819 nan 8.190 nan 0.000 0.439 78 E N 2.010 122.265 120.200 0.090 0.000 2.317 78 E HA 0.399 4.745 4.350 -0.006 0.000 0.270 78 E C -1.374 175.441 176.600 0.360 0.000 0.885 78 E CA -0.857 55.640 56.400 0.161 0.000 0.760 78 E CB 2.321 32.119 29.700 0.163 0.000 1.227 78 E HN 0.776 nan 8.360 nan 0.000 0.434 79 N N 0.892 119.845 118.700 0.422 0.000 2.444 79 N HA 0.115 4.851 4.740 -0.006 0.000 0.262 79 N C -0.093 175.554 175.510 0.228 0.000 0.974 79 N CA -0.027 53.228 53.050 0.342 0.000 0.933 79 N CB 1.468 40.161 38.487 0.343 0.000 1.137 79 N HN 0.313 nan 8.380 nan 0.000 0.498 80 S N 3.123 118.928 115.700 0.176 0.000 2.406 80 S HA -0.062 4.404 4.470 -0.006 0.000 0.228 80 S C 1.313 176.009 174.600 0.159 0.000 1.020 80 S CA 0.804 59.117 58.200 0.188 0.000 0.965 80 S CB 0.134 63.444 63.200 0.184 0.000 0.798 80 S HN 0.674 nan 8.310 nan 0.000 0.488 81 E N 1.823 122.093 120.200 0.117 0.000 2.047 81 E HA -0.007 4.339 4.350 -0.006 0.000 0.191 81 E C 2.080 178.732 176.600 0.087 0.000 0.987 81 E CA 1.096 57.549 56.400 0.088 0.000 0.799 81 E CB -0.201 29.531 29.700 0.054 0.000 0.752 81 E HN 0.512 nan 8.360 nan 0.000 0.449 82 A N 1.248 124.128 122.820 0.100 0.000 2.218 82 A HA -0.039 4.277 4.320 -0.006 0.000 0.209 82 A C 0.417 178.070 177.584 0.116 0.000 1.168 82 A CA 0.587 52.683 52.037 0.097 0.000 0.804 82 A CB -0.027 19.032 19.000 0.098 0.000 0.834 82 A HN 0.271 nan 8.150 nan 0.000 0.482 83 D N -0.367 120.113 120.400 0.133 0.000 2.697 83 D HA -0.179 4.457 4.640 -0.006 0.000 0.238 83 D C -0.153 176.226 176.300 0.133 0.000 1.152 83 D CA 1.363 55.440 54.000 0.128 0.000 0.666 83 D CB -1.318 39.537 40.800 0.091 0.000 1.037 83 D HN 0.695 nan 8.370 nan 0.000 0.423 84 E N 0.497 120.807 120.200 0.185 0.000 2.272 84 E HA 0.422 4.768 4.350 -0.006 0.000 0.269 84 E C -0.634 176.055 176.600 0.148 0.000 0.877 84 E CA -0.910 55.608 56.400 0.197 0.000 0.755 84 E CB 1.019 30.899 29.700 0.300 0.000 1.192 84 E HN 0.106 nan 8.360 nan 0.000 0.422 85 K N 2.462 122.886 120.400 0.040 0.000 2.156 85 K HA 0.468 4.785 4.320 -0.006 0.000 0.250 85 K C -1.209 175.280 176.600 -0.184 0.000 0.955 85 K CA -0.703 55.537 56.287 -0.078 0.000 0.855 85 K CB 1.421 33.902 32.500 -0.032 0.000 1.101 85 K HN 0.314 nan 8.250 nan 0.000 0.434 86 F N 1.630 121.250 119.950 -0.550 0.000 2.562 86 F HA 0.168 4.691 4.527 -0.006 0.000 0.319 86 F C -0.503 175.078 175.800 -0.365 0.000 1.154 86 F CA -0.675 56.987 58.000 -0.563 0.000 0.931 86 F CB 1.487 39.806 39.000 -1.135 0.000 1.198 86 F HN 0.466 nan 8.300 nan 0.000 0.444 87 E N 4.569 124.309 120.200 -0.767 0.000 2.324 87 E HA 0.224 4.571 4.350 -0.006 0.000 0.271 87 E C -0.241 176.012 176.600 -0.579 0.000 1.028 87 E CA -0.076 56.001 56.400 -0.539 0.000 0.890 87 E CB 1.337 30.803 29.700 -0.390 0.000 1.004 87 E HN 0.713 nan 8.360 nan 0.000 0.431 88 V N 3.537 123.304 119.914 -0.245 0.000 2.672 88 V HA 0.088 4.205 4.120 -0.006 0.000 0.242 88 V C 0.345 176.399 176.094 -0.065 0.000 1.059 88 V CA 0.728 62.985 62.300 -0.072 0.000 1.081 88 V CB 0.231 32.032 31.823 -0.036 0.000 0.752 88 V HN 0.670 nan 8.190 nan 0.000 0.472 89 E N -1.434 118.713 120.200 -0.088 0.000 2.388 89 E HA 0.376 4.723 4.350 -0.006 0.000 0.281 89 E C -1.301 175.256 176.600 -0.073 0.000 1.046 89 E CA -0.312 56.051 56.400 -0.060 0.000 0.825 89 E CB 1.761 31.449 29.700 -0.021 0.000 1.243 89 E HN 0.089 nan 8.360 nan 0.000 0.438 90 T N 2.832 117.349 114.554 -0.061 0.000 2.786 90 T HA 0.623 4.970 4.350 -0.006 0.000 0.283 90 T C -0.129 174.538 174.700 -0.054 0.000 0.992 90 T CA -0.395 61.673 62.100 -0.053 0.000 0.954 90 T CB 0.163 69.006 68.868 -0.042 0.000 0.934 90 T HN 0.312 nan 8.240 nan 0.000 0.440 91 I N 2.382 122.910 120.570 -0.070 0.000 2.354 91 I HA 0.295 4.461 4.170 -0.006 0.000 0.292 91 I C 0.710 176.810 176.117 -0.030 0.000 0.989 91 I CA -0.528 60.708 61.300 -0.106 0.000 1.188 91 I CB 1.612 39.437 38.000 -0.292 0.000 1.342 91 I HN 0.527 nan 8.210 nan 0.000 0.457 92 S N 6.892 122.596 115.700 0.008 0.000 2.593 92 S HA 0.230 4.696 4.470 -0.006 0.000 0.269 92 S C -2.245 172.385 174.600 0.050 0.000 1.334 92 S CA -0.846 57.374 58.200 0.034 0.000 1.015 92 S CB 0.380 63.607 63.200 0.045 0.000 0.912 92 S HN 0.366 nan 8.310 nan 0.000 0.541 93 P HA 0.126 nan 4.420 nan 0.000 0.265 93 P C -0.910 176.417 177.300 0.044 0.000 1.187 93 P CA 0.155 63.281 63.100 0.044 0.000 0.766 93 P CB 0.504 32.223 31.700 0.032 0.000 0.820 94 S N 1.252 116.973 115.700 0.034 0.000 2.566 94 S HA 0.285 4.752 4.470 -0.006 0.000 0.273 94 S C 0.130 174.691 174.600 -0.066 0.000 1.157 94 S CA -0.652 57.550 58.200 0.004 0.000 0.938 94 S CB 0.616 63.843 63.200 0.045 0.000 1.087 94 S HN 0.426 nan 8.310 nan 0.000 0.474 95 D N 2.813 123.158 120.400 -0.092 0.000 2.355 95 D HA 0.129 4.766 4.640 -0.006 0.000 0.218 95 D C 0.252 176.416 176.300 -0.226 0.000 1.004 95 D CA 0.476 54.376 54.000 -0.167 0.000 0.880 95 D CB 0.143 40.872 40.800 -0.118 0.000 0.911 95 D HN 0.628 nan 8.370 nan 0.000 0.528 96 E N -0.777 119.322 120.200 -0.169 0.000 2.221 96 E HA 0.279 4.625 4.350 -0.006 0.000 0.268 96 E C -0.847 175.653 176.600 -0.165 0.000 0.933 96 E CA -1.053 55.257 56.400 -0.150 0.000 0.809 96 E CB 1.189 30.852 29.700 -0.063 0.000 1.190 96 E HN 0.003 nan 8.360 nan 0.000 0.406 97 Y N 0.708 120.964 120.300 -0.074 0.000 2.712 97 Y HA 0.100 4.646 4.550 -0.006 0.000 0.333 97 Y C 0.167 176.030 175.900 -0.062 0.000 1.225 97 Y CA 0.243 58.322 58.100 -0.034 0.000 1.499 97 Y CB 0.430 38.870 38.460 -0.033 0.000 1.288 97 Y HN 0.121 nan 8.280 nan 0.000 0.575 98 V N 2.721 122.678 119.914 0.071 0.000 2.789 98 V HA 0.323 4.440 4.120 -0.006 0.000 0.311 98 V C -0.329 175.570 176.094 -0.324 0.000 1.073 98 V CA -1.140 61.045 62.300 -0.191 0.000 0.921 98 V CB 2.410 34.015 31.823 -0.364 0.000 1.009 98 V HN 0.711 nan 8.190 nan 0.000 0.426 99 T N 4.009 118.313 114.554 -0.416 0.000 2.743 99 T HA 0.583 4.930 4.350 -0.006 0.000 0.293 99 T C -0.964 173.316 174.700 -0.699 0.000 0.945 99 T CA 0.113 61.968 62.100 -0.408 0.000 1.030 99 T CB 0.080 68.797 68.868 -0.251 0.000 0.912 99 T HN 0.421 nan 8.240 nan 0.000 0.483 100 Y N 2.230 122.226 120.300 -0.507 0.000 2.377 100 Y HA 0.618 5.165 4.550 -0.004 0.000 0.339 100 Y C 0.237 175.776 175.900 -0.602 0.000 1.011 100 Y CA -1.293 56.462 58.100 -0.575 0.000 1.093 100 Y CB 1.223 39.208 38.460 -0.792 0.000 1.201 100 Y HN 0.470 nan 8.280 nan 0.000 0.455 101 I N 5.202 125.602 120.570 -0.284 0.000 2.448 101 I HA 0.355 4.522 4.170 -0.006 0.000 0.281 101 I C -1.302 174.729 176.117 -0.144 0.000 1.027 101 I CA -0.395 60.708 61.300 -0.327 0.000 1.111 101 I CB 0.952 38.690 38.000 -0.437 0.000 1.236 101 I HN 0.360 nan 8.210 nan 0.000 0.452 102 L N 4.817 126.000 121.223 -0.067 0.000 2.333 102 L HA 0.505 4.842 4.340 -0.006 0.000 0.280 102 L C -0.434 176.465 176.870 0.047 0.000 1.004 102 L CA -0.984 53.868 54.840 0.020 0.000 0.820 102 L CB 1.420 43.523 42.059 0.073 0.000 1.247 102 L HN 0.405 nan 8.230 nan 0.000 0.416 103 D N 2.413 122.846 120.400 0.055 0.000 2.458 103 D HA 0.103 4.740 4.640 -0.006 0.000 0.243 103 D C -0.300 176.059 176.300 0.099 0.000 1.146 103 D CA 0.264 54.310 54.000 0.078 0.000 0.877 103 D CB 2.037 42.882 40.800 0.076 0.000 1.176 103 D HN 0.078 nan 8.370 nan 0.000 0.461 104 V N 3.536 123.515 119.914 0.107 0.000 2.328 104 V HA 0.067 4.183 4.120 -0.006 0.000 0.278 104 V C 0.604 176.738 176.094 0.067 0.000 1.021 104 V CA -0.445 61.904 62.300 0.082 0.000 0.838 104 V CB 1.532 33.378 31.823 0.039 0.000 0.999 104 V HN 0.402 nan 8.190 nan 0.000 0.447 105 D N 2.923 123.341 120.400 0.031 0.000 2.363 105 D HA 0.123 4.759 4.640 -0.006 0.000 0.214 105 D C 0.388 176.479 176.300 -0.348 0.000 1.093 105 D CA -0.016 53.964 54.000 -0.033 0.000 0.837 105 D CB 0.293 41.182 40.800 0.150 0.000 0.948 105 D HN 0.374 nan 8.370 nan 0.000 0.507 106 F N 3.013 122.382 119.950 -0.968 0.000 2.602 106 F HA -0.011 4.512 4.527 -0.006 0.000 0.367 106 F C 1.262 176.822 175.800 -0.401 0.000 1.126 106 F CA -0.621 56.728 58.000 -1.085 0.000 1.321 106 F CB 0.806 39.332 39.000 -0.791 0.000 1.094 106 F HN -0.076 nan 8.300 nan 0.000 0.594 107 D N 4.598 124.722 120.400 -0.460 0.000 2.424 107 D HA 0.118 4.755 4.640 -0.006 0.000 0.220 107 D C -0.220 175.786 176.300 -0.490 0.000 1.150 107 D CA 0.283 54.078 54.000 -0.342 0.000 0.831 107 D CB -0.272 40.419 40.800 -0.181 0.000 0.981 107 D HN 0.332 nan 8.370 nan 0.000 0.500 108 L N 0.038 120.691 121.223 -0.950 0.000 2.354 108 L HA 0.466 4.802 4.340 -0.006 0.000 0.264 108 L C -2.495 174.109 176.870 -0.444 0.000 1.008 108 L CA -2.439 51.955 54.840 -0.744 0.000 0.819 108 L CB 2.285 43.766 42.059 -0.964 0.000 1.339 108 L HN -0.341 nan 8.230 nan 0.000 0.420 109 P HA 0.041 nan 4.420 nan 0.000 0.267 109 P C -1.226 176.187 177.300 0.187 0.000 1.200 109 P CA 0.229 63.314 63.100 -0.025 0.000 0.772 109 P CB 0.196 31.850 31.700 -0.078 0.000 0.855 110 F N -0.225 119.805 119.950 0.134 0.000 2.540 110 F HA 0.521 5.044 4.527 -0.007 0.000 0.317 110 F C 0.350 176.241 175.800 0.150 0.000 1.104 110 F CA -0.996 57.137 58.000 0.221 0.000 0.913 110 F CB 1.433 40.632 39.000 0.332 0.000 1.170 110 F HN 0.249 nan 8.300 nan 0.000 0.450 111 D N 1.256 121.774 120.400 0.197 0.000 2.469 111 D HA 0.181 4.818 4.640 -0.006 0.000 0.213 111 D C -0.073 176.305 176.300 0.130 0.000 1.135 111 D CA -0.077 53.941 54.000 0.030 0.000 0.834 111 D CB 0.435 41.168 40.800 -0.111 0.000 1.009 111 D HN 0.602 nan 8.370 nan 0.000 0.507 112 R N 0.133 120.803 120.500 0.284 0.000 2.686 112 R HA 0.678 5.014 4.340 -0.006 0.000 0.283 112 R C -0.934 175.540 176.300 0.289 0.000 0.978 112 R CA -0.616 55.625 56.100 0.236 0.000 0.897 112 R CB 2.560 32.952 30.300 0.153 0.000 1.192 112 R HN -0.051 nan 8.270 nan 0.000 0.457 113 I N 1.724 122.420 120.570 0.210 0.000 2.498 113 I HA 0.346 4.513 4.170 -0.006 0.000 0.290 113 I C -0.980 175.051 176.117 -0.144 0.000 1.032 113 I CA -0.740 60.564 61.300 0.008 0.000 1.073 113 I CB 2.194 40.233 38.000 0.065 0.000 1.251 113 I HN 0.386 nan 8.210 nan 0.000 0.426 114 D N 5.613 125.779 120.400 -0.390 0.000 2.481 114 D HA 0.540 5.177 4.640 -0.006 0.000 0.244 114 D C -1.146 174.732 176.300 -0.703 0.000 1.057 114 D CA -0.094 53.714 54.000 -0.319 0.000 0.848 114 D CB 2.045 42.754 40.800 -0.153 0.000 1.388 114 D HN 0.108 nan 8.370 nan 0.000 0.475 115 F N 1.018 120.882 119.950 -0.143 0.000 2.499 115 F HA 0.316 4.839 4.527 -0.006 0.000 0.333 115 F C 0.293 175.987 175.800 -0.177 0.000 1.138 115 F CA -0.815 57.084 58.000 -0.168 0.000 0.945 115 F CB 1.865 40.756 39.000 -0.182 0.000 1.181 115 F HN 0.012 nan 8.300 nan 0.000 0.435 116 Q N 2.111 121.902 119.800 -0.016 0.000 2.337 116 Q HA 0.252 4.588 4.340 -0.006 0.000 0.266 116 Q C -1.224 174.770 176.000 -0.010 0.000 1.023 116 Q CA -0.912 54.856 55.803 -0.059 0.000 0.829 116 Q CB 1.825 30.547 28.738 -0.026 0.000 1.306 116 Q HN 0.570 nan 8.270 nan 0.000 0.449 117 D N 3.118 123.501 120.400 -0.028 0.000 2.441 117 D HA 0.151 4.788 4.640 -0.006 0.000 0.243 117 D C 0.610 176.957 176.300 0.080 0.000 1.257 117 D CA 0.324 54.321 54.000 -0.005 0.000 1.027 117 D CB 0.621 41.385 40.800 -0.060 0.000 1.084 117 D HN 0.650 nan 8.370 nan 0.000 0.514 118 A N 4.914 127.789 122.820 0.091 0.000 1.933 118 A HA -0.074 4.243 4.320 -0.006 0.000 0.218 118 A C -0.332 177.394 177.584 0.238 0.000 1.175 118 A CA 0.772 52.902 52.037 0.156 0.000 0.628 118 A CB -1.017 18.031 19.000 0.079 0.000 0.814 118 A HN 0.504 nan 8.150 nan 0.000 0.444 119 P HA 0.133 nan 4.420 nan 0.000 0.229 119 P C 0.940 178.235 177.300 -0.009 0.000 1.160 119 P CA 1.054 64.224 63.100 0.118 0.000 0.777 119 P CB -0.115 31.610 31.700 0.041 0.000 0.814 120 G N 0.493 109.186 108.800 -0.178 0.000 2.283 120 G HA2 -0.265 3.691 3.960 -0.006 0.000 0.280 120 G HA3 -0.265 3.691 3.960 -0.006 0.000 0.280 120 G C 0.646 175.316 174.900 -0.384 0.000 1.029 120 G CA 0.191 44.927 45.100 -0.607 0.000 0.840 120 G HN 0.297 nan 8.290 nan 0.000 0.505 121 N N 0.052 118.638 118.700 -0.190 0.000 2.203 121 N HA 0.311 5.047 4.740 -0.006 0.000 0.207 121 N C 1.693 177.143 175.510 -0.100 0.000 1.130 121 N CA 1.032 54.008 53.050 -0.123 0.000 0.861 121 N CB 0.490 38.936 38.487 -0.068 0.000 1.005 121 N HN 1.391 nan 8.380 nan 0.000 0.507 122 G N 1.010 109.741 108.800 -0.115 0.000 2.136 122 G HA2 -0.226 3.730 3.960 -0.006 0.000 0.242 122 G HA3 -0.226 3.730 3.960 -0.006 0.000 0.242 122 G C -0.473 174.374 174.900 -0.088 0.000 0.989 122 G CA -0.277 44.761 45.100 -0.104 0.000 0.682 122 G HN 0.228 nan 8.290 nan 0.000 0.522 123 D N 0.510 120.871 120.400 -0.064 0.000 2.488 123 D HA 0.197 4.833 4.640 -0.006 0.000 0.238 123 D C 1.265 177.523 176.300 -0.070 0.000 1.138 123 D CA 0.396 54.377 54.000 -0.033 0.000 0.873 123 D CB 0.557 41.357 40.800 0.000 0.000 1.183 123 D HN 0.417 nan 8.370 nan 0.000 0.458 124 R N 1.545 121.996 120.500 -0.082 0.000 2.560 124 R HA 0.576 4.913 4.340 -0.006 0.000 0.270 124 R C 0.004 176.177 176.300 -0.211 0.000 1.074 124 R CA -0.428 55.489 56.100 -0.305 0.000 1.140 124 R CB 0.840 30.760 30.300 -0.632 0.000 1.073 124 R HN 0.386 nan 8.270 nan 0.000 0.527 125 I N 0.686 121.010 120.570 -0.410 0.000 2.619 125 I HA 0.352 4.519 4.170 -0.006 0.000 0.292 125 I C -0.765 175.222 176.117 -0.217 0.000 1.100 125 I CA -0.658 60.577 61.300 -0.108 0.000 1.043 125 I CB 2.014 39.953 38.000 -0.102 0.000 1.239 125 I HN 0.354 nan 8.210 nan 0.000 0.420 126 W N 6.664 127.924 121.300 -0.067 0.000 2.656 126 W HA 0.689 5.346 4.660 -0.005 0.000 0.327 126 W C -0.902 175.682 176.519 0.108 0.000 1.041 126 W CA -0.624 56.728 57.345 0.012 0.000 1.229 126 W CB 2.225 31.700 29.460 0.024 0.000 1.397 126 W HN 0.188 nan 8.180 nan 0.000 0.479 127 I N 2.963 123.726 120.570 0.322 0.000 2.582 127 I HA 0.403 4.570 4.170 -0.006 0.000 0.292 127 I C -0.357 176.012 176.117 0.420 0.000 1.066 127 I CA -0.858 60.610 61.300 0.280 0.000 1.053 127 I CB 2.451 40.428 38.000 -0.039 0.000 1.241 127 I HN 0.248 nan 8.210 nan 0.000 0.421 128 K N 3.384 123.951 120.400 0.279 0.000 2.495 128 K HA 0.474 4.790 4.320 -0.006 0.000 0.268 128 K C -0.777 175.731 176.600 -0.154 0.000 1.008 128 K CA -1.061 55.305 56.287 0.133 0.000 0.882 128 K CB 1.499 34.025 32.500 0.044 0.000 1.443 128 K HN 0.548 nan 8.250 nan 0.000 0.447 129 N N 1.111 119.646 118.700 -0.275 0.000 2.714 129 N HA -0.209 4.528 4.740 -0.006 0.000 0.253 129 N C -1.108 174.270 175.510 -0.219 0.000 1.024 129 N CA 0.512 53.436 53.050 -0.210 0.000 0.726 129 N CB -1.063 37.377 38.487 -0.078 0.000 0.908 129 N HN 0.410 nan 8.380 nan 0.000 0.542 130 L N 0.051 120.967 121.223 -0.511 0.000 2.265 130 L HA 0.544 4.880 4.340 -0.006 0.000 0.288 130 L C -0.392 176.434 176.870 -0.073 0.000 1.058 130 L CA -0.387 54.302 54.840 -0.252 0.000 0.809 130 L CB 1.539 43.344 42.059 -0.423 0.000 1.179 130 L HN -0.002 nan 8.230 nan 0.000 0.429 131 V N 4.820 124.797 119.914 0.105 0.000 2.808 131 V HA 0.375 4.491 4.120 -0.006 0.000 0.308 131 V C -0.800 175.447 176.094 0.256 0.000 1.099 131 V CA -0.751 61.675 62.300 0.209 0.000 0.920 131 V CB 1.645 33.670 31.823 0.337 0.000 1.014 131 V HN 0.805 nan 8.190 nan 0.000 0.425 132 H N 2.310 121.432 119.070 0.088 0.000 2.457 132 H HA 0.658 5.211 4.556 -0.005 0.000 0.335 132 H C -0.854 174.517 175.328 0.071 0.000 1.115 132 H CA -0.067 55.968 56.048 -0.022 0.000 1.219 132 H CB 2.073 31.502 29.762 -0.555 0.000 1.471 132 H HN 0.693 nan 8.280 nan 0.000 0.491 133 S N 2.217 117.544 115.700 -0.623 0.000 2.513 133 S HA 0.124 4.591 4.470 -0.006 0.000 0.299 133 S C 1.192 175.323 174.600 -0.780 0.000 1.087 133 S CA -0.138 57.654 58.200 -0.681 0.000 1.012 133 S CB 1.108 63.991 63.200 -0.529 0.000 1.044 133 S HN 0.824 nan 8.310 nan 0.000 0.485 134 T N 1.888 116.209 114.554 -0.388 0.000 2.962 134 T HA 0.178 4.525 4.350 -0.006 0.000 0.270 134 T C 1.030 175.663 174.700 -0.111 0.000 1.088 134 T CA 0.576 62.612 62.100 -0.107 0.000 1.127 134 T CB -0.578 68.277 68.868 -0.022 0.000 0.883 134 T HN 0.682 nan 8.240 nan 0.000 0.493 135 G N 1.449 110.131 108.800 -0.196 0.000 2.547 135 G HA2 0.468 4.424 3.960 -0.006 0.000 0.291 135 G HA3 0.468 4.424 3.960 -0.006 0.000 0.291 135 G C 0.049 174.937 174.900 -0.021 0.000 1.211 135 G CA -0.243 44.799 45.100 -0.098 0.000 0.950 135 G HN 0.571 nan 8.290 nan 0.000 0.504 136 S N -0.700 115.016 115.700 0.027 0.000 2.596 136 S HA 0.378 4.845 4.470 -0.006 0.000 0.260 136 S C 1.772 176.442 174.600 0.116 0.000 1.336 136 S CA 0.369 58.607 58.200 0.063 0.000 0.993 136 S CB 1.151 64.383 63.200 0.054 0.000 0.923 136 S HN 1.323 nan 8.310 nan 0.000 0.567 137 A N 0.944 123.823 122.820 0.097 0.000 1.902 137 A HA -0.087 4.229 4.320 -0.006 0.000 0.217 137 A C 1.796 179.446 177.584 0.110 0.000 1.181 137 A CA 1.966 54.056 52.037 0.089 0.000 0.623 137 A CB -1.565 17.448 19.000 0.021 0.000 0.818 137 A HN 0.984 nan 8.150 nan 0.000 0.443 138 D N -0.390 120.058 120.400 0.081 0.000 2.158 138 D HA -0.143 4.493 4.640 -0.006 0.000 0.197 138 D C 0.936 177.295 176.300 0.099 0.000 0.995 138 D CA 1.558 55.602 54.000 0.073 0.000 0.846 138 D CB -0.020 40.811 40.800 0.052 0.000 0.941 138 D HN 0.387 nan 8.370 nan 0.000 0.456 139 D N -1.053 119.415 120.400 0.113 0.000 2.348 139 D HA -0.029 4.608 4.640 -0.006 0.000 0.211 139 D C 0.061 176.458 176.300 0.160 0.000 0.998 139 D CA -0.126 53.936 54.000 0.104 0.000 0.873 139 D CB -0.208 40.629 40.800 0.063 0.000 0.925 139 D HN 0.186 nan 8.370 nan 0.000 0.524 140 F N 1.902 121.893 119.950 0.069 0.000 2.569 140 F HA -0.061 4.461 4.527 -0.008 0.000 0.395 140 F C 0.163 176.037 175.800 0.124 0.000 1.028 140 F CA 0.107 58.191 58.000 0.141 0.000 1.158 140 F CB 0.375 39.431 39.000 0.092 0.000 1.023 140 F HN -0.343 nan 8.300 nan 0.000 0.547 141 V N 6.276 126.175 119.914 -0.026 0.000 2.318 141 V HA 0.072 4.189 4.120 -0.006 0.000 0.271 141 V C -0.109 175.827 176.094 -0.264 0.000 1.030 141 V CA -0.901 61.343 62.300 -0.093 0.000 0.844 141 V CB 0.966 32.702 31.823 -0.145 0.000 1.015 141 V HN 0.518 nan 8.190 nan 0.000 0.460 142 D N 7.946 128.374 120.400 0.047 0.000 2.363 142 D HA 0.149 4.785 4.640 -0.006 0.000 0.263 142 D C -0.987 175.264 176.300 -0.081 0.000 1.258 142 D CA -1.490 52.592 54.000 0.136 0.000 0.907 142 D CB 1.707 42.623 40.800 0.193 0.000 1.107 142 D HN 0.316 nan 8.370 nan 0.000 0.495 143 P HA 0.050 nan 4.420 nan 0.000 0.233 143 P C 0.426 177.686 177.300 -0.065 0.000 1.167 143 P CA 0.465 63.456 63.100 -0.182 0.000 0.770 143 P CB 0.403 31.962 31.700 -0.235 0.000 0.837 144 I N 0.000 120.564 120.570 -0.010 0.000 2.984 144 I HA 0.000 4.166 4.170 -0.006 0.000 0.288 144 I CA 0.000 61.296 61.300 -0.007 0.000 1.566 144 I CB 0.000 38.004 38.000 0.007 0.000 1.214 144 I HN 0.000 nan 8.210 nan 0.000 0.494