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 3exm_1_A DATA FIRST_RESID 23 DATA SEQUENCE GHWAPGSHIL WRYRENGGPH VHIARPVTVV RDDADLLAVW LAPGTECVKP DATA SEQUENCE VLADGTPVHL EPLATRYTKP RTVQRDQWFG TGVLKLARPG EAWSVWLFWD DATA SEQUENCE PGWRFKNWYV NLERPLTRWE GGVDSEDHFL DISVHPDRTW HWRDEDEFAQ DATA SEQUENCE ALRDGLMDPA SAGRVRRAGR SAVAEIRAWG SPFADGWEHW RPDPAWPVPS DATA SEQUENCE LPGDWDRTPA 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 23 G HA2 0.000 nan 3.960 nan 0.000 0.244 23 G HA3 0.000 3.974 3.960 0.024 0.000 0.244 23 G C 0.000 174.429 174.900 -0.786 0.000 0.946 23 G CA 0.000 44.788 45.100 -0.520 0.000 0.502 24 H N -1.024 117.855 119.070 -0.320 0.000 2.621 24 H HA 0.541 5.111 4.556 0.023 0.000 0.360 24 H C -0.610 174.554 175.328 -0.275 0.000 1.163 24 H CA -0.515 55.340 56.048 -0.323 0.000 1.194 24 H CB 1.685 31.367 29.762 -0.133 0.000 1.649 24 H HN 0.467 nan 8.280 nan 0.000 0.532 25 W N 1.328 122.669 121.300 0.068 0.000 2.261 25 W HA 0.443 5.121 4.660 0.029 0.000 0.323 25 W C 0.322 176.852 176.519 0.017 0.000 1.243 25 W CA -0.905 56.441 57.345 0.002 0.000 1.210 25 W CB 0.468 29.903 29.460 -0.041 0.000 1.149 25 W HN 0.587 nan 8.180 nan 0.000 0.562 26 A N 5.422 128.378 122.820 0.227 0.000 2.462 26 A HA 0.381 4.715 4.320 0.024 0.000 0.243 26 A C -2.115 175.540 177.584 0.118 0.000 1.076 26 A CA -1.113 51.007 52.037 0.137 0.000 0.773 26 A CB -0.514 18.541 19.000 0.092 0.000 1.010 26 A HN 0.262 nan 8.150 nan 0.000 0.493 27 P HA 0.221 nan 4.420 nan 0.000 0.265 27 P C 1.081 178.413 177.300 0.053 0.000 1.187 27 P CA 1.923 65.092 63.100 0.116 0.000 0.766 27 P CB 0.577 32.404 31.700 0.211 0.000 0.820 28 G N 1.343 110.061 108.800 -0.136 0.000 2.234 28 G HA2 -0.239 3.735 3.960 0.024 0.000 0.235 28 G HA3 -0.239 3.735 3.960 0.024 0.000 0.235 28 G C 0.442 175.146 174.900 -0.326 0.000 0.997 28 G CA 0.035 44.938 45.100 -0.328 0.000 0.623 28 G HN 0.590 nan 8.290 nan 0.000 0.514 29 S N 0.615 116.189 115.700 -0.209 0.000 2.573 29 S HA 0.398 4.882 4.470 0.024 0.000 0.277 29 S C 0.132 174.591 174.600 -0.235 0.000 1.346 29 S CA 0.023 58.082 58.200 -0.236 0.000 1.034 29 S CB 0.309 63.428 63.200 -0.135 0.000 0.879 29 S HN 0.508 nan 8.310 nan 0.000 0.528 30 H N 1.135 120.032 119.070 -0.288 0.000 2.488 30 H HA 0.617 5.187 4.556 0.024 0.000 0.322 30 H C 0.296 175.367 175.328 -0.428 0.000 1.078 30 H CA -0.786 55.073 56.048 -0.315 0.000 1.260 30 H CB 0.743 30.378 29.762 -0.212 0.000 1.425 30 H HN 0.533 nan 8.280 nan 0.000 0.471 31 I N 0.029 120.384 120.570 -0.359 0.000 3.343 31 I HA 0.499 4.683 4.170 0.024 0.000 0.315 31 I C -1.475 174.447 176.117 -0.324 0.000 1.153 31 I CA -1.353 59.630 61.300 -0.528 0.000 0.952 31 I CB 2.146 39.538 38.000 -1.014 0.000 1.287 31 I HN 0.364 nan 8.210 nan 0.000 0.472 32 L N 2.436 123.490 121.223 -0.281 0.000 2.317 32 L HA 0.404 4.758 4.340 0.024 0.000 0.281 32 L C -1.234 175.643 176.870 0.011 0.000 1.024 32 L CA -0.338 54.467 54.840 -0.059 0.000 0.810 32 L CB 1.784 43.919 42.059 0.128 0.000 1.240 32 L HN 0.592 nan 8.230 nan 0.000 0.427 33 W N 5.502 126.703 121.300 -0.164 0.000 2.329 33 W HA 0.495 5.169 4.660 0.024 0.000 0.312 33 W C -0.998 175.448 176.519 -0.122 0.000 1.054 33 W CA -0.683 56.558 57.345 -0.173 0.000 1.245 33 W CB 1.365 30.667 29.460 -0.263 0.000 1.255 33 W HN 0.549 nan 8.180 nan 0.000 0.436 34 R N 4.736 125.223 120.500 -0.022 0.000 2.750 34 R HA 0.483 4.838 4.340 0.024 0.000 0.281 34 R C -1.694 174.467 176.300 -0.231 0.000 0.972 34 R CA -0.956 55.176 56.100 0.053 0.000 0.912 34 R CB 2.520 32.915 30.300 0.159 0.000 1.187 34 R HN 0.305 nan 8.270 nan 0.000 0.464 35 Y N 0.655 121.138 120.300 0.305 0.000 2.409 35 Y HA 0.410 4.973 4.550 0.022 0.000 0.343 35 Y C 0.594 176.672 175.900 0.295 0.000 0.973 35 Y CA -0.964 57.317 58.100 0.301 0.000 1.064 35 Y CB 1.603 40.320 38.460 0.429 0.000 1.207 35 Y HN 0.225 nan 8.280 nan 0.000 0.452 36 R N 1.800 122.427 120.500 0.212 0.000 2.679 36 R HA 0.124 4.478 4.340 0.024 0.000 0.269 36 R C 0.113 176.178 176.300 -0.391 0.000 1.076 36 R CA -0.692 55.415 56.100 0.013 0.000 1.160 36 R CB 0.543 30.837 30.300 -0.010 0.000 1.054 36 R HN 0.775 nan 8.270 nan 0.000 0.507 37 E N 1.397 121.339 120.200 -0.430 0.000 2.459 37 E HA -0.112 4.253 4.350 0.024 0.000 0.264 37 E C -0.922 175.561 176.600 -0.195 0.000 1.055 37 E CA -0.042 56.063 56.400 -0.492 0.000 0.957 37 E CB 0.211 29.875 29.700 -0.060 0.000 0.952 37 E HN 0.410 nan 8.360 nan 0.000 0.448 38 N N 1.037 119.711 118.700 -0.043 0.000 2.452 38 N HA 0.223 4.977 4.740 0.024 0.000 0.266 38 N C 0.535 176.113 175.510 0.114 0.000 1.209 38 N CA 0.639 53.757 53.050 0.112 0.000 0.929 38 N CB 0.667 39.343 38.487 0.314 0.000 1.063 38 N HN 0.796 nan 8.380 nan 0.000 0.472 39 G N 1.081 109.941 108.800 0.100 0.000 2.249 39 G HA2 -0.134 3.840 3.960 0.024 0.000 0.273 39 G HA3 -0.134 3.840 3.960 0.024 0.000 0.273 39 G C 0.267 175.198 174.900 0.051 0.000 1.036 39 G CA 0.146 45.293 45.100 0.078 0.000 0.824 39 G HN 0.934 nan 8.290 nan 0.000 0.504 40 G N -1.543 107.275 108.800 0.030 0.000 2.684 40 G HA2 0.801 4.776 3.960 0.024 0.000 0.290 40 G HA3 0.801 4.776 3.960 0.024 0.000 0.290 40 G C -1.577 173.297 174.900 -0.044 0.000 1.425 40 G CA -0.072 45.035 45.100 0.011 0.000 0.822 40 G HN 0.061 nan 8.290 nan 0.000 0.482 41 P HA 0.069 nan 4.420 nan 0.000 0.235 41 P C -0.008 177.136 177.300 -0.258 0.000 1.177 41 P CA 0.387 63.348 63.100 -0.232 0.000 0.785 41 P CB 0.281 31.770 31.700 -0.352 0.000 0.885 42 H N 0.035 119.100 119.070 -0.009 0.000 2.562 42 H HA 0.197 4.767 4.556 0.024 0.000 0.352 42 H C 0.237 175.603 175.328 0.063 0.000 1.125 42 H CA -0.631 55.425 56.048 0.014 0.000 1.379 42 H CB 1.337 31.125 29.762 0.043 0.000 1.464 42 H HN -0.202 nan 8.280 nan 0.000 0.563 43 V N 4.509 124.572 119.914 0.248 0.000 2.521 43 V HA -0.081 4.053 4.120 0.024 0.000 0.286 43 V C 1.372 177.762 176.094 0.492 0.000 1.034 43 V CA 0.154 62.656 62.300 0.336 0.000 1.045 43 V CB 0.348 32.398 31.823 0.379 0.000 0.974 43 V HN 0.855 nan 8.190 nan 0.000 0.480 44 H N 4.079 123.330 119.070 0.301 0.000 2.855 44 H HA 0.401 4.972 4.556 0.025 0.000 0.259 44 H C 0.129 175.581 175.328 0.207 0.000 0.972 44 H CA -0.317 55.886 56.048 0.257 0.000 1.213 44 H CB 0.309 30.204 29.762 0.221 0.000 1.451 44 H HN 0.466 nan 8.280 nan 0.000 0.484 45 I N 1.641 122.445 120.570 0.390 0.000 2.436 45 I HA 0.618 4.802 4.170 0.024 0.000 0.289 45 I C -0.835 175.433 176.117 0.251 0.000 1.010 45 I CA -1.023 60.391 61.300 0.190 0.000 1.098 45 I CB 2.014 40.175 38.000 0.269 0.000 1.266 45 I HN 0.311 nan 8.210 nan 0.000 0.434 46 A N 6.519 129.397 122.820 0.097 0.000 2.385 46 A HA 0.772 5.106 4.320 0.024 0.000 0.290 46 A C -0.758 176.825 177.584 -0.002 0.000 1.094 46 A CA -0.624 51.477 52.037 0.107 0.000 0.729 46 A CB 1.011 20.091 19.000 0.134 0.000 1.194 46 A HN 0.753 nan 8.150 nan 0.000 0.442 47 R N 2.929 123.435 120.500 0.010 0.000 2.435 47 R HA 0.452 4.806 4.340 0.024 0.000 0.308 47 R C -3.024 173.180 176.300 -0.161 0.000 0.975 47 R CA -1.732 54.286 56.100 -0.136 0.000 0.867 47 R CB 2.128 32.266 30.300 -0.269 0.000 1.171 47 R HN 0.399 nan 8.270 nan 0.000 0.470 48 P HA -0.008 nan 4.420 nan 0.000 0.267 48 P C -0.733 176.363 177.300 -0.340 0.000 1.205 48 P CA -0.207 62.755 63.100 -0.229 0.000 0.765 48 P CB 0.869 32.434 31.700 -0.224 0.000 0.828 49 V N 0.368 120.084 119.914 -0.330 0.000 3.078 49 V HA 0.683 4.818 4.120 0.024 0.000 0.311 49 V C -0.533 175.379 176.094 -0.302 0.000 1.138 49 V CA -0.723 61.359 62.300 -0.364 0.000 1.007 49 V CB 2.064 33.675 31.823 -0.353 0.000 1.045 49 V HN 0.300 nan 8.190 nan 0.000 0.432 50 T N 2.056 116.454 114.554 -0.261 0.000 2.767 50 T HA 0.536 4.900 4.350 0.024 0.000 0.284 50 T C -0.084 174.450 174.700 -0.276 0.000 0.973 50 T CA -0.280 61.660 62.100 -0.267 0.000 0.996 50 T CB 1.326 69.935 68.868 -0.432 0.000 0.927 50 T HN 0.736 nan 8.240 nan 0.000 0.456 51 V N 4.989 124.748 119.914 -0.259 0.000 2.485 51 V HA 0.024 4.158 4.120 0.024 0.000 0.287 51 V C 1.609 177.640 176.094 -0.104 0.000 1.022 51 V CA 0.249 62.465 62.300 -0.141 0.000 1.067 51 V CB 0.593 32.377 31.823 -0.065 0.000 0.967 51 V HN 0.891 nan 8.190 nan 0.000 0.479 52 V N 2.879 122.800 119.914 0.011 0.000 2.685 52 V HA 0.351 4.485 4.120 0.024 0.000 0.244 52 V C 0.802 177.022 176.094 0.210 0.000 1.054 52 V CA 0.591 63.016 62.300 0.208 0.000 1.076 52 V CB -0.120 31.853 31.823 0.250 0.000 0.725 52 V HN 0.799 nan 8.190 nan 0.000 0.467 53 R N -0.125 120.449 120.500 0.122 0.000 2.604 53 R HA 0.516 4.871 4.340 0.024 0.000 0.270 53 R C -2.385 173.973 176.300 0.097 0.000 1.052 53 R CA -0.251 55.926 56.100 0.129 0.000 0.902 53 R CB 2.061 32.462 30.300 0.169 0.000 1.233 53 R HN 0.342 nan 8.270 nan 0.000 0.455 54 D N 2.711 123.158 120.400 0.078 0.000 2.365 54 D HA 0.261 4.915 4.640 0.024 0.000 0.235 54 D C -1.815 174.382 176.300 -0.172 0.000 1.368 54 D CA -0.193 53.855 54.000 0.079 0.000 1.001 54 D CB 1.143 42.097 40.800 0.257 0.000 1.364 54 D HN 0.606 nan 8.370 nan 0.000 0.577 55 D N 0.696 120.933 120.400 -0.272 0.000 2.752 55 D HA 0.487 5.141 4.640 0.024 0.000 0.313 55 D C 0.825 176.929 176.300 -0.327 0.000 1.225 55 D CA -0.546 53.074 54.000 -0.633 0.000 0.976 55 D CB 0.426 41.028 40.800 -0.331 0.000 1.443 55 D HN 0.122 nan 8.370 nan 0.000 0.515 56 A N -0.447 122.236 122.820 -0.229 0.000 2.076 56 A HA -0.154 4.180 4.320 0.024 0.000 0.220 56 A C 1.193 178.762 177.584 -0.024 0.000 1.160 56 A CA 1.790 53.817 52.037 -0.016 0.000 0.653 56 A CB -0.655 18.351 19.000 0.010 0.000 0.801 56 A HN 0.548 nan 8.150 nan 0.000 0.455 57 D N -2.194 118.181 120.400 -0.042 0.000 2.355 57 D HA 0.318 4.972 4.640 0.024 0.000 0.206 57 D C -0.162 176.126 176.300 -0.019 0.000 1.010 57 D CA 0.435 54.420 54.000 -0.024 0.000 0.875 57 D CB 0.685 41.479 40.800 -0.010 0.000 0.966 57 D HN 0.328 nan 8.370 nan 0.000 0.512 58 L N 0.554 121.767 121.223 -0.016 0.000 2.592 58 L HA 0.327 4.682 4.340 0.024 0.000 0.258 58 L C -2.193 174.682 176.870 0.008 0.000 0.926 58 L CA -0.830 54.007 54.840 -0.006 0.000 0.885 58 L CB 2.184 44.255 42.059 0.021 0.000 1.380 58 L HN -0.230 nan 8.230 nan 0.000 0.415 59 L N 4.248 125.483 121.223 0.021 0.000 2.313 59 L HA 0.965 5.319 4.340 0.024 0.000 0.283 59 L C -0.756 176.125 176.870 0.019 0.000 1.013 59 L CA -0.017 54.863 54.840 0.067 0.000 0.816 59 L CB 1.368 43.497 42.059 0.116 0.000 1.236 59 L HN 0.750 nan 8.230 nan 0.000 0.419 60 A N 5.361 128.157 122.820 -0.039 0.000 2.356 60 A HA 0.814 5.148 4.320 0.024 0.000 0.310 60 A C -1.075 176.429 177.584 -0.133 0.000 1.075 60 A CA -0.158 51.753 52.037 -0.211 0.000 0.746 60 A CB 1.526 20.254 19.000 -0.454 0.000 1.221 60 A HN 1.193 nan 8.150 nan 0.000 0.443 61 V N -0.752 119.049 119.914 -0.189 0.000 3.040 61 V HA 0.817 4.951 4.120 0.024 0.000 0.312 61 V C -0.815 175.182 176.094 -0.162 0.000 1.115 61 V CA -0.978 61.226 62.300 -0.161 0.000 0.998 61 V CB 1.906 33.640 31.823 -0.148 0.000 1.042 61 V HN 1.120 nan 8.190 nan 0.000 0.433 62 W N 5.069 126.202 121.300 -0.277 0.000 2.471 62 W HA 0.678 5.351 4.660 0.020 0.000 0.318 62 W C -2.009 174.347 176.519 -0.273 0.000 1.034 62 W CA -0.934 56.319 57.345 -0.154 0.000 1.224 62 W CB 2.063 31.676 29.460 0.255 0.000 1.335 62 W HN 0.747 nan 8.180 nan 0.000 0.452 63 L N 7.025 127.620 121.223 -1.047 0.000 2.277 63 L HA 0.576 4.931 4.340 0.024 0.000 0.284 63 L C -0.081 175.810 176.870 -1.631 0.000 1.028 63 L CA -0.224 53.854 54.840 -1.269 0.000 0.835 63 L CB 0.480 41.682 42.059 -1.427 0.000 1.215 63 L HN 0.427 nan 8.230 nan 0.000 0.425 64 A N 6.961 129.025 122.820 -1.259 0.000 2.371 64 A HA 0.708 5.042 4.320 0.024 0.000 0.257 64 A C -2.375 174.967 177.584 -0.403 0.000 1.089 64 A CA -1.261 50.264 52.037 -0.853 0.000 0.794 64 A CB -0.479 18.361 19.000 -0.266 0.000 1.029 64 A HN 0.653 nan 8.150 nan 0.000 0.488 65 P HA 0.226 nan 4.420 nan 0.000 0.266 65 P C 0.994 178.332 177.300 0.064 0.000 1.195 65 P CA 1.726 64.883 63.100 0.095 0.000 0.768 65 P CB 0.576 32.349 31.700 0.122 0.000 0.838 66 G N 1.403 110.263 108.800 0.100 0.000 2.205 66 G HA2 -0.234 3.740 3.960 0.024 0.000 0.261 66 G HA3 -0.234 3.740 3.960 0.024 0.000 0.261 66 G C 0.280 175.193 174.900 0.022 0.000 0.980 66 G CA 0.235 45.371 45.100 0.059 0.000 0.632 66 G HN 0.629 nan 8.290 nan 0.000 0.533 67 T N 1.101 115.645 114.554 -0.017 0.000 2.928 67 T HA 0.350 4.714 4.350 0.024 0.000 0.305 67 T C 0.431 175.107 174.700 -0.040 0.000 1.035 67 T CA 0.465 62.515 62.100 -0.083 0.000 1.145 67 T CB 1.474 70.212 68.868 -0.216 0.000 0.963 67 T HN 0.440 nan 8.240 nan 0.000 0.545 68 E N 1.776 121.940 120.200 -0.059 0.000 2.299 68 E HA 0.238 4.602 4.350 0.024 0.000 0.272 68 E C -0.678 175.864 176.600 -0.096 0.000 1.043 68 E CA -0.469 55.896 56.400 -0.058 0.000 0.895 68 E CB 0.176 29.843 29.700 -0.055 0.000 1.011 68 E HN 0.637 nan 8.360 nan 0.000 0.432 69 C N 3.069 122.317 119.300 -0.086 0.000 2.822 69 C HA 0.611 5.086 4.460 0.024 0.000 0.341 69 C C -0.484 174.382 174.990 -0.207 0.000 1.301 69 C CA -0.851 58.093 59.018 -0.123 0.000 1.706 69 C CB 1.496 29.226 27.740 -0.018 0.000 2.178 69 C HN 0.515 nan 8.230 nan 0.000 0.481 70 V N 2.038 121.780 119.914 -0.286 0.000 2.513 70 V HA 0.627 4.761 4.120 0.024 0.000 0.299 70 V C -0.258 175.736 176.094 -0.167 0.000 1.035 70 V CA -0.394 61.685 62.300 -0.369 0.000 0.889 70 V CB 1.498 32.813 31.823 -0.847 0.000 0.988 70 V HN 0.991 nan 8.190 nan 0.000 0.440 71 K N 4.855 125.187 120.400 -0.113 0.000 2.477 71 K HA 0.732 5.066 4.320 0.024 0.000 0.255 71 K C -3.212 173.370 176.600 -0.030 0.000 0.952 71 K CA -2.043 54.208 56.287 -0.060 0.000 0.826 71 K CB 2.843 35.335 32.500 -0.012 0.000 1.331 71 K HN 0.344 nan 8.250 nan 0.000 0.437 72 P HA 0.099 nan 4.420 nan 0.000 0.278 72 P C -0.519 176.817 177.300 0.059 0.000 1.238 72 P CA -0.470 62.665 63.100 0.059 0.000 0.794 72 P CB 1.275 33.041 31.700 0.111 0.000 0.955 73 V N -0.039 119.915 119.914 0.068 0.000 3.130 73 V HA 0.493 4.627 4.120 0.024 0.000 0.310 73 V C 0.019 176.141 176.094 0.047 0.000 1.158 73 V CA -1.369 60.959 62.300 0.045 0.000 1.029 73 V CB 1.283 33.124 31.823 0.030 0.000 1.057 73 V HN 0.278 nan 8.190 nan 0.000 0.436 74 L N 1.457 122.692 121.223 0.020 0.000 2.473 74 L HA 0.383 4.737 4.340 0.024 0.000 0.268 74 L C 2.128 179.012 176.870 0.024 0.000 1.215 74 L CA 0.296 55.147 54.840 0.018 0.000 0.823 74 L CB 0.661 42.715 42.059 -0.009 0.000 1.099 74 L HN 1.006 nan 8.230 nan 0.000 0.483 75 A N 1.213 124.049 122.820 0.027 0.000 2.084 75 A HA -0.207 4.127 4.320 0.024 0.000 0.221 75 A C 1.434 179.029 177.584 0.017 0.000 1.161 75 A CA 1.818 53.871 52.037 0.027 0.000 0.653 75 A CB -0.691 18.325 19.000 0.026 0.000 0.802 75 A HN 0.932 nan 8.150 nan 0.000 0.457 76 D N -2.535 117.870 120.400 0.008 0.000 2.319 76 D HA 0.308 4.962 4.640 0.024 0.000 0.230 76 D C 1.161 177.461 176.300 0.000 0.000 1.094 76 D CA 0.794 54.796 54.000 0.003 0.000 0.856 76 D CB -0.606 40.192 40.800 -0.004 0.000 0.915 76 D HN 0.699 nan 8.370 nan 0.000 0.517 77 G N 0.284 109.087 108.800 0.005 0.000 2.234 77 G HA2 -0.316 3.658 3.960 0.024 0.000 0.260 77 G HA3 -0.316 3.658 3.960 0.024 0.000 0.260 77 G C 0.619 175.514 174.900 -0.008 0.000 0.987 77 G CA 0.688 45.790 45.100 0.004 0.000 0.625 77 G HN 0.827 nan 8.290 nan 0.000 0.532 78 T N 0.021 114.562 114.554 -0.021 0.000 2.860 78 T HA 0.552 4.917 4.350 0.024 0.000 0.299 78 T C -2.297 172.364 174.700 -0.065 0.000 1.045 78 T CA -0.979 61.092 62.100 -0.047 0.000 1.071 78 T CB 1.749 70.582 68.868 -0.057 0.000 0.985 78 T HN 0.132 nan 8.240 nan 0.000 0.537 79 P HA 0.220 nan 4.420 nan 0.000 0.276 79 P C 1.113 178.299 177.300 -0.189 0.000 1.230 79 P CA -0.532 62.475 63.100 -0.154 0.000 0.776 79 P CB 0.645 32.152 31.700 -0.322 0.000 0.888 80 V N 3.343 123.220 119.914 -0.062 0.000 2.282 80 V HA -0.299 3.836 4.120 0.024 0.000 0.249 80 V C 2.308 178.356 176.094 -0.076 0.000 1.057 80 V CA 2.335 64.608 62.300 -0.045 0.000 1.032 80 V CB -1.579 30.267 31.823 0.039 0.000 0.645 80 V HN 0.772 nan 8.190 nan 0.000 0.447 81 H N -0.482 118.578 119.070 -0.017 0.000 2.489 81 H HA -0.073 4.497 4.556 0.023 0.000 0.293 81 H C 1.898 177.212 175.328 -0.024 0.000 1.066 81 H CA 1.469 57.510 56.048 -0.013 0.000 1.305 81 H CB -0.325 29.443 29.762 0.009 0.000 1.386 81 H HN 0.431 nan 8.280 nan 0.000 0.551 82 L N 0.525 121.504 121.223 -0.407 0.000 2.529 82 L HA 0.086 4.440 4.340 0.024 0.000 0.223 82 L C 0.761 177.548 176.870 -0.138 0.000 1.113 82 L CA -0.038 54.647 54.840 -0.260 0.000 0.861 82 L CB 0.075 41.934 42.059 -0.334 0.000 1.012 82 L HN 0.060 nan 8.230 nan 0.000 0.461 83 E N 1.827 121.948 120.200 -0.133 0.000 2.376 83 E HA 0.115 4.479 4.350 0.024 0.000 0.266 83 E C -2.241 174.312 176.600 -0.078 0.000 1.009 83 E CA -2.057 54.284 56.400 -0.098 0.000 0.902 83 E CB 0.545 30.180 29.700 -0.107 0.000 0.972 83 E HN -0.106 nan 8.360 nan 0.000 0.439 84 P HA -0.090 nan 4.420 nan 0.000 0.267 84 P C 0.506 177.783 177.300 -0.038 0.000 1.200 84 P CA -0.200 62.880 63.100 -0.033 0.000 0.772 84 P CB 0.505 32.192 31.700 -0.022 0.000 0.855 85 L N 4.017 125.234 121.223 -0.011 0.000 2.081 85 L HA -0.253 4.101 4.340 0.024 0.000 0.212 85 L C 2.152 179.035 176.870 0.022 0.000 1.080 85 L CA 2.411 57.258 54.840 0.012 0.000 0.754 85 L CB -1.524 40.566 42.059 0.052 0.000 0.893 85 L HN 0.466 nan 8.230 nan 0.000 0.433 86 A N -1.816 121.012 122.820 0.012 0.000 1.978 86 A HA -0.209 4.126 4.320 0.024 0.000 0.220 86 A C 2.043 179.637 177.584 0.016 0.000 1.170 86 A CA 2.362 54.409 52.037 0.016 0.000 0.636 86 A CB -0.907 18.096 19.000 0.006 0.000 0.810 86 A HN 0.622 nan 8.150 nan 0.000 0.448 87 T N -4.761 109.790 114.554 -0.005 0.000 3.058 87 T HA 0.224 4.588 4.350 0.024 0.000 0.278 87 T C 1.366 176.037 174.700 -0.049 0.000 0.974 87 T CA 0.373 62.468 62.100 -0.008 0.000 0.893 87 T CB -0.018 68.844 68.868 -0.010 0.000 1.138 87 T HN 0.383 nan 8.240 nan 0.000 0.529 88 R N 0.569 120.989 120.500 -0.133 0.000 2.139 88 R HA -0.107 4.247 4.340 0.024 0.000 0.243 88 R C 0.589 176.626 176.300 -0.439 0.000 1.145 88 R CA 1.696 57.593 56.100 -0.338 0.000 0.976 88 R CB -0.357 29.625 30.300 -0.530 0.000 0.866 88 R HN 0.530 nan 8.270 nan 0.000 0.449 89 Y N -1.433 118.906 120.300 0.064 0.000 2.584 89 Y HA 0.191 4.755 4.550 0.023 0.000 0.254 89 Y C 1.472 177.408 175.900 0.060 0.000 1.177 89 Y CA 0.371 58.521 58.100 0.083 0.000 1.216 89 Y CB 0.871 39.368 38.460 0.061 0.000 1.172 89 Y HN 0.196 nan 8.280 nan 0.000 0.529 90 T N -3.977 110.650 114.554 0.122 0.000 2.987 90 T HA 0.190 4.554 4.350 0.024 0.000 0.248 90 T C 0.666 175.404 174.700 0.063 0.000 0.997 90 T CA -0.245 61.907 62.100 0.088 0.000 1.013 90 T CB 0.168 69.072 68.868 0.059 0.000 1.077 90 T HN -0.102 nan 8.240 nan 0.000 0.483 91 K N 2.894 123.318 120.400 0.040 0.000 2.382 91 K HA 0.347 4.682 4.320 0.024 0.000 0.275 91 K C -2.596 174.033 176.600 0.048 0.000 1.009 91 K CA -1.838 54.466 56.287 0.030 0.000 0.970 91 K CB 0.383 32.886 32.500 0.005 0.000 0.934 91 K HN 0.169 nan 8.250 nan 0.000 0.479 92 P HA 0.025 nan 4.420 nan 0.000 0.266 92 P C -0.902 176.434 177.300 0.059 0.000 1.195 92 P CA 0.278 63.411 63.100 0.055 0.000 0.768 92 P CB 0.666 32.391 31.700 0.041 0.000 0.838 93 R N 0.694 121.242 120.500 0.081 0.000 2.873 93 R HA 0.784 5.138 4.340 0.024 0.000 0.264 93 R C 0.088 176.442 176.300 0.090 0.000 1.026 93 R CA -0.678 55.478 56.100 0.094 0.000 1.002 93 R CB 2.072 32.457 30.300 0.142 0.000 1.174 93 R HN 0.391 nan 8.270 nan 0.000 0.488 94 T N -0.400 114.210 114.554 0.093 0.000 2.626 94 T HA 0.583 4.947 4.350 0.024 0.000 0.279 94 T C -1.240 173.532 174.700 0.119 0.000 0.983 94 T CA -0.593 61.565 62.100 0.095 0.000 1.059 94 T CB 1.495 70.404 68.868 0.069 0.000 1.396 94 T HN 0.381 nan 8.240 nan 0.000 0.519 95 V N 0.401 120.390 119.914 0.125 0.000 2.919 95 V HA 0.876 5.010 4.120 0.024 0.000 0.316 95 V C -0.985 175.144 176.094 0.059 0.000 1.077 95 V CA -0.764 61.603 62.300 0.111 0.000 0.977 95 V CB 1.539 33.474 31.823 0.187 0.000 1.039 95 V HN 1.014 nan 8.190 nan 0.000 0.441 96 Q N 1.671 121.472 119.800 0.001 0.000 2.315 96 Q HA 0.538 4.892 4.340 0.024 0.000 0.273 96 Q C -1.064 174.888 176.000 -0.080 0.000 1.053 96 Q CA -0.850 54.944 55.803 -0.016 0.000 0.817 96 Q CB 2.589 31.329 28.738 0.003 0.000 1.326 96 Q HN 0.869 nan 8.270 nan 0.000 0.423 97 R N 2.152 122.602 120.500 -0.083 0.000 2.389 97 R HA 0.317 4.671 4.340 0.024 0.000 0.295 97 R C -1.045 175.222 176.300 -0.055 0.000 1.075 97 R CA 0.109 56.141 56.100 -0.113 0.000 1.005 97 R CB 0.626 30.871 30.300 -0.091 0.000 0.987 97 R HN 0.540 nan 8.270 nan 0.000 0.452 98 D N 0.952 121.322 120.400 -0.050 0.000 2.736 98 D HA 0.082 4.736 4.640 0.024 0.000 0.223 98 D C -1.198 175.108 176.300 0.010 0.000 1.231 98 D CA -0.551 53.445 54.000 -0.007 0.000 0.818 98 D CB 1.454 42.262 40.800 0.013 0.000 1.587 98 D HN 0.285 nan 8.370 nan 0.000 0.463 99 Q N 1.084 120.901 119.800 0.029 0.000 2.373 99 Q HA 0.132 4.486 4.340 0.024 0.000 0.255 99 Q C -0.375 175.676 176.000 0.084 0.000 0.980 99 Q CA -0.432 55.403 55.803 0.052 0.000 0.882 99 Q CB 1.105 29.872 28.738 0.049 0.000 1.249 99 Q HN 0.485 nan 8.270 nan 0.000 0.438 100 W N 5.627 126.853 121.300 -0.125 0.000 2.565 100 W HA 0.054 4.723 4.660 0.015 0.000 0.325 100 W C -0.910 175.516 176.519 -0.154 0.000 1.408 100 W CA -0.496 56.717 57.345 -0.221 0.000 1.350 100 W CB 0.012 29.291 29.460 -0.302 0.000 1.426 100 W HN 0.551 nan 8.180 nan 0.000 0.538 101 F N 5.178 124.833 119.950 -0.491 0.000 2.378 101 F HA 0.686 5.224 4.527 0.019 0.000 0.319 101 F C 0.771 176.356 175.800 -0.357 0.000 1.155 101 F CA -0.128 57.670 58.000 -0.337 0.000 1.157 101 F CB -0.270 38.559 39.000 -0.285 0.000 1.252 101 F HN 0.691 nan 8.300 nan 0.000 0.550 102 G N 1.140 110.041 108.800 0.169 0.000 2.569 102 G HA2 -0.095 3.879 3.960 0.024 0.000 0.259 102 G HA3 -0.095 3.879 3.960 0.024 0.000 0.259 102 G C -0.166 174.778 174.900 0.073 0.000 1.263 102 G CA -0.129 45.049 45.100 0.129 0.000 0.928 102 G HN 1.555 nan 8.290 nan 0.000 0.572 103 T N -0.827 113.781 114.554 0.091 0.000 2.882 103 T HA 0.626 4.990 4.350 0.024 0.000 0.287 103 T C 1.141 175.952 174.700 0.186 0.000 1.014 103 T CA 0.595 62.752 62.100 0.095 0.000 1.049 103 T CB 1.347 70.234 68.868 0.031 0.000 1.001 103 T HN 2.068 nan 8.240 nan 0.000 0.525 104 G N -0.549 108.302 108.800 0.086 0.000 2.606 104 G HA2 0.484 4.458 3.960 0.024 0.000 0.252 104 G HA3 0.484 4.458 3.960 0.024 0.000 0.252 104 G C -0.859 173.979 174.900 -0.103 0.000 1.206 104 G CA -0.623 44.293 45.100 -0.306 0.000 0.861 104 G HN 0.878 nan 8.290 nan 0.000 0.561 105 V N 1.542 121.166 119.914 -0.483 0.000 2.680 105 V HA 0.631 4.765 4.120 0.024 0.000 0.309 105 V C -0.824 175.209 176.094 -0.101 0.000 1.052 105 V CA -1.000 61.152 62.300 -0.247 0.000 0.908 105 V CB 1.776 33.193 31.823 -0.678 0.000 1.001 105 V HN 0.704 nan 8.190 nan 0.000 0.431 106 L N 6.915 128.293 121.223 0.258 0.000 2.275 106 L HA 0.582 4.937 4.340 0.024 0.000 0.288 106 L C -0.243 176.481 176.870 -0.242 0.000 1.046 106 L CA 0.235 55.117 54.840 0.070 0.000 0.805 106 L CB 1.071 43.252 42.059 0.204 0.000 1.193 106 L HN 0.634 nan 8.230 nan 0.000 0.426 107 K N 6.501 126.617 120.400 -0.475 0.000 2.221 107 K HA 0.644 4.978 4.320 0.024 0.000 0.258 107 K C -1.449 174.965 176.600 -0.310 0.000 0.944 107 K CA -0.608 55.357 56.287 -0.537 0.000 0.823 107 K CB 1.886 33.573 32.500 -1.355 0.000 1.113 107 K HN 0.543 nan 8.250 nan 0.000 0.431 108 L N 1.835 123.011 121.223 -0.080 0.000 2.385 108 L HA 0.708 5.062 4.340 0.024 0.000 0.273 108 L C -0.832 176.099 176.870 0.101 0.000 0.990 108 L CA -0.938 53.827 54.840 -0.125 0.000 0.821 108 L CB 2.053 43.909 42.059 -0.337 0.000 1.279 108 L HN 0.720 nan 8.230 nan 0.000 0.412 109 A N 3.134 126.011 122.820 0.095 0.000 2.408 109 A HA 0.662 4.996 4.320 0.024 0.000 0.295 109 A C -0.877 176.685 177.584 -0.037 0.000 1.040 109 A CA -0.678 51.405 52.037 0.077 0.000 0.707 109 A CB 1.287 20.394 19.000 0.178 0.000 1.235 109 A HN 0.758 nan 8.150 nan 0.000 0.418 110 R N 2.447 122.872 120.500 -0.125 0.000 2.298 110 R HA 0.376 4.730 4.340 0.024 0.000 0.310 110 R C -2.526 173.690 176.300 -0.139 0.000 1.068 110 R CA -1.461 54.559 56.100 -0.133 0.000 0.957 110 R CB 0.389 30.580 30.300 -0.182 0.000 1.003 110 R HN 0.418 nan 8.270 nan 0.000 0.454 111 P HA -0.100 nan 4.420 nan 0.000 0.261 111 P C 0.674 177.910 177.300 -0.106 0.000 1.173 111 P CA 1.133 64.185 63.100 -0.080 0.000 0.760 111 P CB 0.579 32.256 31.700 -0.040 0.000 0.783 112 G N 1.754 110.491 108.800 -0.106 0.000 2.234 112 G HA2 -0.287 3.687 3.960 0.024 0.000 0.260 112 G HA3 -0.287 3.687 3.960 0.024 0.000 0.260 112 G C 0.217 175.027 174.900 -0.150 0.000 0.987 112 G CA 0.153 45.191 45.100 -0.103 0.000 0.625 112 G HN 0.626 nan 8.290 nan 0.000 0.532 113 E N 0.564 120.617 120.200 -0.245 0.000 2.301 113 E HA 0.661 5.026 4.350 0.024 0.000 0.275 113 E C 1.035 177.427 176.600 -0.347 0.000 1.030 113 E CA 0.051 56.188 56.400 -0.439 0.000 0.852 113 E CB 0.910 30.162 29.700 -0.746 0.000 1.060 113 E HN 0.605 nan 8.360 nan 0.000 0.401 114 A N 5.409 128.078 122.820 -0.252 0.000 2.503 114 A HA 0.229 4.563 4.320 0.024 0.000 0.263 114 A C -1.178 176.589 177.584 0.306 0.000 1.360 114 A CA -0.277 51.808 52.037 0.081 0.000 0.969 114 A CB -0.912 18.229 19.000 0.235 0.000 1.000 114 A HN 0.567 nan 8.150 nan 0.000 0.530 115 W N -2.173 119.168 121.300 0.068 0.000 3.059 115 W HA 0.614 5.288 4.660 0.023 0.000 0.329 115 W C -0.568 176.024 176.519 0.122 0.000 1.246 115 W CA -0.272 57.116 57.345 0.072 0.000 1.190 115 W CB 0.117 29.591 29.460 0.025 0.000 1.423 115 W HN 0.187 nan 8.180 nan 0.000 0.571 116 S N 0.377 116.343 115.700 0.444 0.000 2.638 116 S HA 0.868 5.352 4.470 0.024 0.000 0.302 116 S C -1.491 173.371 174.600 0.436 0.000 1.096 116 S CA -0.935 57.549 58.200 0.474 0.000 0.953 116 S CB 1.845 65.536 63.200 0.817 0.000 1.107 116 S HN 0.799 nan 8.310 nan 0.000 0.503 117 V N 1.838 121.993 119.914 0.402 0.000 2.487 117 V HA 0.514 4.648 4.120 0.024 0.000 0.298 117 V C -1.260 175.137 176.094 0.505 0.000 1.028 117 V CA -0.550 61.941 62.300 0.317 0.000 0.860 117 V CB 1.092 32.990 31.823 0.125 0.000 0.991 117 V HN 0.891 nan 8.190 nan 0.000 0.427 118 W N 4.618 126.070 121.300 0.254 0.000 2.606 118 W HA 0.773 5.449 4.660 0.028 0.000 0.332 118 W C -0.851 175.760 176.519 0.152 0.000 1.052 118 W CA -1.757 55.655 57.345 0.112 0.000 1.223 118 W CB 1.135 30.667 29.460 0.120 0.000 1.383 118 W HN 0.266 nan 8.180 nan 0.000 0.524 119 L N 2.628 123.936 121.223 0.141 0.000 2.307 119 L HA 0.516 4.870 4.340 0.024 0.000 0.284 119 L C -0.696 175.989 176.870 -0.309 0.000 1.023 119 L CA -0.404 54.393 54.840 -0.073 0.000 0.810 119 L CB 0.497 42.335 42.059 -0.368 0.000 1.231 119 L HN 0.122 nan 8.230 nan 0.000 0.423 120 F N 2.069 121.868 119.950 -0.251 0.000 2.482 120 F HA 0.542 5.083 4.527 0.024 0.000 0.331 120 F C -0.381 175.249 175.800 -0.284 0.000 1.115 120 F CA -0.440 57.483 58.000 -0.129 0.000 0.955 120 F CB 1.515 40.453 39.000 -0.103 0.000 1.136 120 F HN 0.282 nan 8.300 nan 0.000 0.452 121 W N 1.937 123.334 121.300 0.162 0.000 2.781 121 W HA 0.315 4.990 4.660 0.026 0.000 0.345 121 W C -0.668 175.846 176.519 -0.008 0.000 1.085 121 W CA -0.694 56.690 57.345 0.066 0.000 1.198 121 W CB 1.917 31.333 29.460 -0.073 0.000 1.423 121 W HN 0.349 nan 8.180 nan 0.000 0.532 122 D N 1.026 121.565 120.400 0.232 0.000 2.388 122 D HA 0.298 4.952 4.640 0.024 0.000 0.254 122 D C -2.127 174.213 176.300 0.067 0.000 1.111 122 D CA -1.257 52.818 54.000 0.125 0.000 0.993 122 D CB 0.680 41.540 40.800 0.099 0.000 1.118 122 D HN -0.307 nan 8.370 nan 0.000 0.502 123 P HA 0.081 nan 4.420 nan 0.000 0.264 123 P C 0.581 177.916 177.300 0.058 0.000 1.179 123 P CA 0.778 63.885 63.100 0.011 0.000 0.763 123 P CB 0.385 32.108 31.700 0.038 0.000 0.806 124 G N 1.539 110.388 108.800 0.081 0.000 2.143 124 G HA2 -0.245 3.729 3.960 0.024 0.000 0.249 124 G HA3 -0.245 3.729 3.960 0.024 0.000 0.249 124 G C -0.091 174.994 174.900 0.309 0.000 0.981 124 G CA -0.094 45.119 45.100 0.187 0.000 0.665 124 G HN 0.523 nan 8.290 nan 0.000 0.528 125 W N -0.993 120.363 121.300 0.093 0.000 5.361 125 W HA -0.192 4.480 4.660 0.019 0.000 0.385 125 W C 0.970 177.708 176.519 0.365 0.000 1.458 125 W CA 0.825 58.226 57.345 0.093 0.000 0.922 125 W CB -1.238 28.142 29.460 -0.134 0.000 2.606 125 W HN 0.642 nan 8.180 nan 0.000 1.450 126 R N 1.924 122.679 120.500 0.424 0.000 2.248 126 R HA 0.256 4.610 4.340 0.024 0.000 0.337 126 R C 0.291 176.870 176.300 0.464 0.000 1.085 126 R CA -0.785 55.550 56.100 0.392 0.000 0.934 126 R CB -0.030 30.406 30.300 0.228 0.000 1.034 126 R HN -0.065 nan 8.270 nan 0.000 0.465 127 F N 4.545 124.692 119.950 0.329 0.000 2.538 127 F HA 0.050 4.590 4.527 0.022 0.000 0.371 127 F C 0.834 176.593 175.800 -0.068 0.000 1.087 127 F CA 0.385 58.386 58.000 0.001 0.000 1.250 127 F CB 1.006 39.924 39.000 -0.137 0.000 1.110 127 F HN 0.578 nan 8.300 nan 0.000 0.570 128 K N 3.629 123.502 120.400 -0.877 0.000 2.216 128 K HA 0.136 4.470 4.320 0.024 0.000 0.207 128 K C -0.419 175.637 176.600 -0.905 0.000 1.041 128 K CA 0.515 56.432 56.287 -0.617 0.000 0.966 128 K CB 0.180 32.517 32.500 -0.271 0.000 0.955 128 K HN 0.852 nan 8.250 nan 0.000 0.468 129 N N -1.157 116.767 118.700 -1.293 0.000 3.265 129 N HA 0.003 4.757 4.740 0.024 0.000 0.235 129 N C -1.476 173.767 175.510 -0.444 0.000 1.343 129 N CA -0.706 51.856 53.050 -0.813 0.000 0.904 129 N CB 0.158 38.407 38.487 -0.396 0.000 1.492 129 N HN -0.001 nan 8.380 nan 0.000 0.504 130 W N 0.528 121.904 121.300 0.127 0.000 2.313 130 W HA 0.372 5.047 4.660 0.025 0.000 0.328 130 W C -0.722 175.944 176.519 0.245 0.000 1.197 130 W CA -0.316 57.225 57.345 0.327 0.000 1.235 130 W CB 0.832 30.571 29.460 0.464 0.000 1.158 130 W HN 0.482 nan 8.180 nan 0.000 0.578 131 Y N 1.741 122.263 120.300 0.370 0.000 2.326 131 Y HA 0.408 4.973 4.550 0.025 0.000 0.329 131 Y C -0.842 175.064 175.900 0.009 0.000 0.973 131 Y CA -0.832 57.344 58.100 0.127 0.000 1.162 131 Y CB 0.860 39.440 38.460 0.200 0.000 1.147 131 Y HN 0.043 nan 8.280 nan 0.000 0.456 132 V N 6.318 126.010 119.914 -0.370 0.000 2.368 132 V HA 0.172 4.306 4.120 0.024 0.000 0.266 132 V C -0.304 175.428 176.094 -0.602 0.000 1.045 132 V CA -0.597 61.510 62.300 -0.322 0.000 0.899 132 V CB 0.770 32.428 31.823 -0.276 0.000 1.006 132 V HN 0.747 nan 8.190 nan 0.000 0.470 133 N N 5.255 123.657 118.700 -0.496 0.000 2.558 133 N HA 0.361 5.116 4.740 0.024 0.000 0.233 133 N C -0.426 175.063 175.510 -0.036 0.000 1.038 133 N CA -0.365 52.414 53.050 -0.451 0.000 0.934 133 N CB 0.432 38.592 38.487 -0.546 0.000 1.175 133 N HN 0.640 nan 8.380 nan 0.000 0.512 134 L N 3.215 124.424 121.223 -0.025 0.000 2.499 134 L HA 0.184 4.538 4.340 0.024 0.000 0.273 134 L C 0.612 177.543 176.870 0.102 0.000 1.195 134 L CA 0.398 55.329 54.840 0.152 0.000 0.882 134 L CB 0.104 42.240 42.059 0.128 0.000 1.133 134 L HN 0.637 nan 8.230 nan 0.000 0.483 135 E N 3.114 123.348 120.200 0.057 0.000 2.416 135 E HA 0.294 4.658 4.350 0.024 0.000 0.280 135 E C -1.134 175.226 176.600 -0.400 0.000 1.055 135 E CA -1.172 55.009 56.400 -0.364 0.000 0.825 135 E CB 1.159 30.922 29.700 0.106 0.000 1.312 135 E HN 0.426 nan 8.360 nan 0.000 0.452 136 R N 1.276 121.463 120.500 -0.521 0.000 2.522 136 R HA 0.154 4.509 4.340 0.024 0.000 0.284 136 R C -2.093 174.196 176.300 -0.018 0.000 1.032 136 R CA -0.961 55.106 56.100 -0.056 0.000 1.049 136 R CB 0.034 30.346 30.300 0.020 0.000 0.956 136 R HN 0.275 nan 8.270 nan 0.000 0.422 137 P HA -0.113 nan 4.420 nan 0.000 0.263 137 P C -0.495 176.760 177.300 -0.074 0.000 1.175 137 P CA 0.430 63.505 63.100 -0.042 0.000 0.761 137 P CB 0.366 32.040 31.700 -0.043 0.000 0.794 138 L N 2.531 123.679 121.223 -0.126 0.000 2.514 138 L HA 0.082 4.436 4.340 0.024 0.000 0.280 138 L C 0.949 177.746 176.870 -0.122 0.000 1.223 138 L CA 0.619 55.340 54.840 -0.198 0.000 0.864 138 L CB -0.349 41.511 42.059 -0.332 0.000 1.118 138 L HN 0.427 nan 8.230 nan 0.000 0.494 139 T N 0.698 115.198 114.554 -0.089 0.000 2.791 139 T HA 0.482 4.846 4.350 0.024 0.000 0.288 139 T C -0.088 174.659 174.700 0.077 0.000 0.999 139 T CA -1.077 61.013 62.100 -0.017 0.000 0.952 139 T CB 0.995 69.856 68.868 -0.011 0.000 0.938 139 T HN 0.455 nan 8.240 nan 0.000 0.444 140 R N 3.107 123.645 120.500 0.063 0.000 2.543 140 R HA 0.517 4.871 4.340 0.024 0.000 0.277 140 R C -0.021 176.418 176.300 0.232 0.000 1.074 140 R CA -0.590 55.578 56.100 0.113 0.000 1.076 140 R CB 0.658 30.936 30.300 -0.036 0.000 0.993 140 R HN 0.799 nan 8.270 nan 0.000 0.459 141 W N 1.611 122.950 121.300 0.066 0.000 3.039 141 W HA 0.260 4.933 4.660 0.022 0.000 0.354 141 W C 0.599 177.208 176.519 0.151 0.000 1.206 141 W CA -0.835 56.541 57.345 0.051 0.000 1.134 141 W CB 0.166 29.638 29.460 0.020 0.000 1.493 141 W HN 0.523 nan 8.180 nan 0.000 0.591 142 E N 0.596 120.880 120.200 0.141 0.000 2.130 142 E HA -0.146 4.219 4.350 0.024 0.000 0.196 142 E C 1.647 178.078 176.600 -0.282 0.000 0.998 142 E CA 2.401 58.797 56.400 -0.007 0.000 0.806 142 E CB -0.554 29.213 29.700 0.113 0.000 0.738 142 E HN 0.729 nan 8.360 nan 0.000 0.459 143 G N -0.828 107.249 108.800 -1.206 0.000 3.126 143 G HA2 0.418 4.392 3.960 0.024 0.000 0.224 143 G HA3 0.418 4.392 3.960 0.024 0.000 0.224 143 G C 0.521 174.603 174.900 -1.363 0.000 1.142 143 G CA 0.414 44.721 45.100 -1.321 0.000 0.759 143 G HN 0.635 nan 8.290 nan 0.000 0.550 144 G N -0.950 106.985 108.800 -1.443 0.000 2.439 144 G HA2 0.417 4.392 3.960 0.024 0.000 0.186 144 G HA3 0.417 4.392 3.960 0.024 0.000 0.186 144 G C -1.327 173.331 174.900 -0.403 0.000 1.260 144 G CA 0.255 44.855 45.100 -0.835 0.000 1.020 144 G HN 1.172 nan 8.290 nan 0.000 0.470 145 V N -1.964 117.869 119.914 -0.135 0.000 2.709 145 V HA 0.850 4.984 4.120 0.024 0.000 0.308 145 V C -1.740 174.285 176.094 -0.114 0.000 1.062 145 V CA -0.937 61.306 62.300 -0.093 0.000 0.901 145 V CB 1.909 33.486 31.823 -0.410 0.000 1.003 145 V HN 0.640 nan 8.190 nan 0.000 0.425 146 D N 1.995 122.357 120.400 -0.063 0.000 2.457 146 D HA 0.853 5.507 4.640 0.024 0.000 0.240 146 D C -0.354 175.793 176.300 -0.255 0.000 1.041 146 D CA -0.023 53.880 54.000 -0.162 0.000 0.861 146 D CB 2.224 42.965 40.800 -0.098 0.000 1.394 146 D HN 0.870 nan 8.370 nan 0.000 0.473 147 S N 0.409 115.930 115.700 -0.299 0.000 2.752 147 S HA 0.588 5.072 4.470 0.024 0.000 0.284 147 S C -1.755 172.896 174.600 0.085 0.000 1.189 147 S CA -0.650 57.462 58.200 -0.146 0.000 0.835 147 S CB 1.135 64.232 63.200 -0.172 0.000 1.192 147 S HN 0.328 nan 8.310 nan 0.000 0.506 148 E N 1.114 121.414 120.200 0.168 0.000 2.246 148 E HA 0.317 4.681 4.350 0.024 0.000 0.266 148 E C -1.885 174.758 176.600 0.072 0.000 0.880 148 E CA -0.577 55.927 56.400 0.173 0.000 0.762 148 E CB 2.049 31.809 29.700 0.100 0.000 1.180 148 E HN 0.586 nan 8.360 nan 0.000 0.416 149 D N 0.421 120.837 120.400 0.026 0.000 2.341 149 D HA 0.082 4.736 4.640 0.024 0.000 0.245 149 D C 0.010 176.150 176.300 -0.267 0.000 1.106 149 D CA 0.150 54.026 54.000 -0.207 0.000 0.905 149 D CB 0.628 41.228 40.800 -0.333 0.000 1.202 149 D HN 0.513 nan 8.370 nan 0.000 0.426 150 H N 2.982 121.969 119.070 -0.139 0.000 2.505 150 H HA 0.166 4.737 4.556 0.024 0.000 0.286 150 H C 0.145 175.610 175.328 0.228 0.000 1.072 150 H CA -0.404 55.668 56.048 0.041 0.000 1.141 150 H CB 0.155 30.003 29.762 0.145 0.000 1.550 150 H HN 0.470 nan 8.280 nan 0.000 0.547 151 F N -1.973 118.102 119.950 0.208 0.000 2.544 151 F HA -0.349 4.193 4.527 0.024 0.000 0.702 151 F C 0.488 176.357 175.800 0.115 0.000 0.487 151 F CA 0.350 58.454 58.000 0.174 0.000 0.774 151 F CB -1.094 38.033 39.000 0.211 0.000 1.639 151 F HN 0.088 nan 8.300 nan 0.000 0.268 152 L N 3.810 125.159 121.223 0.210 0.000 2.455 152 L HA 0.275 4.629 4.340 0.024 0.000 0.272 152 L C 0.111 176.962 176.870 -0.033 0.000 1.174 152 L CA 0.328 55.128 54.840 -0.066 0.000 0.869 152 L CB 0.086 41.796 42.059 -0.582 0.000 1.130 152 L HN 0.249 nan 8.230 nan 0.000 0.474 153 D N 5.317 125.721 120.400 0.007 0.000 2.533 153 D HA 0.534 5.188 4.640 0.024 0.000 0.247 153 D C -0.749 175.547 176.300 -0.007 0.000 1.056 153 D CA -0.339 53.569 54.000 -0.154 0.000 1.054 153 D CB 1.910 42.490 40.800 -0.366 0.000 1.400 153 D HN 0.347 nan 8.370 nan 0.000 0.533 154 I N 0.294 120.731 120.570 -0.221 0.000 2.582 154 I HA 0.215 4.399 4.170 0.024 0.000 0.292 154 I C -0.396 175.584 176.117 -0.228 0.000 1.066 154 I CA -0.713 60.493 61.300 -0.156 0.000 1.053 154 I CB 2.208 40.039 38.000 -0.282 0.000 1.241 154 I HN 0.098 nan 8.210 nan 0.000 0.421 155 S N 4.556 120.102 115.700 -0.256 0.000 2.451 155 S HA 0.687 5.172 4.470 0.024 0.000 0.301 155 S C -0.714 173.660 174.600 -0.376 0.000 1.116 155 S CA -0.458 57.544 58.200 -0.331 0.000 1.093 155 S CB 1.069 63.973 63.200 -0.495 0.000 1.017 155 S HN 0.333 nan 8.310 nan 0.000 0.482 156 V N 5.755 125.550 119.914 -0.198 0.000 2.448 156 V HA 0.445 4.579 4.120 0.024 0.000 0.295 156 V C -0.669 175.452 176.094 0.045 0.000 1.025 156 V CA -0.800 61.499 62.300 -0.001 0.000 0.859 156 V CB 1.333 33.227 31.823 0.118 0.000 0.988 156 V HN 0.930 nan 8.190 nan 0.000 0.431 157 H N 4.843 124.113 119.070 0.334 0.000 2.496 157 H HA 0.348 4.918 4.556 0.024 0.000 0.342 157 H C -1.799 173.820 175.328 0.486 0.000 1.170 157 H CA -1.757 54.461 56.048 0.284 0.000 1.274 157 H CB 1.060 30.901 29.762 0.133 0.000 1.538 157 H HN 0.333 nan 8.280 nan 0.000 0.542 158 P HA -0.160 nan 4.420 nan 0.000 0.221 158 P C 0.486 178.007 177.300 0.369 0.000 1.145 158 P CA 1.331 64.764 63.100 0.556 0.000 0.795 158 P CB 0.148 32.065 31.700 0.362 0.000 0.775 159 D N -1.355 119.184 120.400 0.232 0.000 2.336 159 D HA -0.046 4.608 4.640 0.024 0.000 0.229 159 D C 0.603 176.872 176.300 -0.052 0.000 1.061 159 D CA -0.030 54.013 54.000 0.072 0.000 0.875 159 D CB -0.486 40.348 40.800 0.056 0.000 0.904 159 D HN 0.059 nan 8.370 nan 0.000 0.525 160 R N -1.604 118.864 120.500 -0.053 0.000 3.728 160 R HA -0.141 4.213 4.340 0.024 0.000 0.478 160 R C 0.159 176.468 176.300 0.015 0.000 0.932 160 R CA 1.192 57.119 56.100 -0.290 0.000 1.317 160 R CB -3.036 26.792 30.300 -0.786 0.000 1.987 160 R HN 0.523 nan 8.270 nan 0.000 0.509 161 T N -0.905 113.711 114.554 0.103 0.000 2.828 161 T HA 0.475 4.839 4.350 0.024 0.000 0.290 161 T C 0.299 175.147 174.700 0.247 0.000 1.019 161 T CA -0.127 62.047 62.100 0.124 0.000 1.031 161 T CB 1.504 70.394 68.868 0.038 0.000 1.001 161 T HN 0.427 nan 8.240 nan 0.000 0.531 162 W N 1.615 122.904 121.300 -0.017 0.000 3.118 162 W HA 0.590 5.264 4.660 0.023 0.000 0.328 162 W C -1.376 175.058 176.519 -0.142 0.000 1.239 162 W CA -0.998 56.258 57.345 -0.149 0.000 1.176 162 W CB 0.710 29.982 29.460 -0.313 0.000 1.433 162 W HN 1.110 nan 8.180 nan 0.000 0.562 163 H N -1.559 117.467 119.070 -0.074 0.000 3.017 163 H HA 0.401 4.971 4.556 0.023 0.000 0.346 163 H C -1.584 173.723 175.328 -0.034 0.000 1.286 163 H CA -0.945 54.904 56.048 -0.332 0.000 1.120 163 H CB 0.994 30.639 29.762 -0.195 0.000 1.860 163 H HN 0.558 nan 8.280 nan 0.000 0.542 164 W N 1.217 122.694 121.300 0.295 0.000 2.126 164 W HA 0.489 5.163 4.660 0.023 0.000 0.346 164 W C 0.620 177.293 176.519 0.257 0.000 1.279 164 W CA -0.568 56.915 57.345 0.230 0.000 1.259 164 W CB 0.732 30.290 29.460 0.163 0.000 1.133 164 W HN 0.215 nan 8.180 nan 0.000 0.592 165 R N 1.035 121.796 120.500 0.436 0.000 2.686 165 R HA 0.120 4.474 4.340 0.024 0.000 0.283 165 R C -0.971 175.478 176.300 0.248 0.000 0.978 165 R CA -0.816 55.476 56.100 0.320 0.000 0.897 165 R CB 1.860 32.332 30.300 0.286 0.000 1.192 165 R HN 0.562 nan 8.270 nan 0.000 0.457 166 D N 1.202 121.735 120.400 0.221 0.000 2.870 166 D HA -0.153 4.501 4.640 0.024 0.000 0.228 166 D C 0.591 177.009 176.300 0.198 0.000 1.147 166 D CA 1.208 55.336 54.000 0.214 0.000 0.757 166 D CB -0.651 40.299 40.800 0.250 0.000 1.091 166 D HN 0.688 nan 8.370 nan 0.000 0.429 167 E N 0.104 120.393 120.200 0.149 0.000 2.130 167 E HA -0.233 4.131 4.350 0.024 0.000 0.196 167 E C 1.728 178.419 176.600 0.151 0.000 0.998 167 E CA 1.697 58.158 56.400 0.102 0.000 0.806 167 E CB 0.019 29.735 29.700 0.026 0.000 0.738 167 E HN 0.589 nan 8.360 nan 0.000 0.459 168 D N 0.630 121.108 120.400 0.130 0.000 2.149 168 D HA -0.179 4.476 4.640 0.024 0.000 0.201 168 D C 1.465 177.834 176.300 0.115 0.000 0.972 168 D CA 1.051 55.112 54.000 0.103 0.000 0.835 168 D CB -0.486 40.369 40.800 0.092 0.000 0.966 168 D HN 0.249 nan 8.370 nan 0.000 0.476 169 E N -0.639 119.671 120.200 0.184 0.000 2.106 169 E HA -0.094 4.270 4.350 0.024 0.000 0.192 169 E C 1.802 178.395 176.600 -0.012 0.000 0.984 169 E CA 0.480 57.010 56.400 0.216 0.000 0.806 169 E CB -0.337 29.604 29.700 0.400 0.000 0.750 169 E HN 0.240 nan 8.360 nan 0.000 0.458 170 F N 1.892 121.803 119.950 -0.065 0.000 2.095 170 F HA -0.230 4.311 4.527 0.023 0.000 0.298 170 F C 2.238 177.894 175.800 -0.239 0.000 1.104 170 F CA 1.566 59.469 58.000 -0.162 0.000 1.232 170 F CB -0.492 38.480 39.000 -0.046 0.000 0.987 170 F HN -0.054 nan 8.300 nan 0.000 0.475 171 A N -0.292 122.424 122.820 -0.175 0.000 1.883 171 A HA -0.278 4.056 4.320 0.024 0.000 0.217 171 A C 2.119 179.541 177.584 -0.269 0.000 1.186 171 A CA 1.885 53.771 52.037 -0.251 0.000 0.624 171 A CB -1.076 17.874 19.000 -0.084 0.000 0.822 171 A HN 0.528 nan 8.150 nan 0.000 0.444 172 Q N -0.178 119.510 119.800 -0.187 0.000 2.084 172 Q HA -0.043 4.311 4.340 0.024 0.000 0.202 172 Q C 2.038 177.862 176.000 -0.294 0.000 0.978 172 Q CA 2.165 57.885 55.803 -0.138 0.000 0.844 172 Q CB -0.627 28.140 28.738 0.048 0.000 0.898 172 Q HN 0.567 nan 8.270 nan 0.000 0.426 173 A N 0.063 122.514 122.820 -0.616 0.000 1.933 173 A HA -0.131 4.203 4.320 0.024 0.000 0.218 173 A C 1.966 179.215 177.584 -0.559 0.000 1.175 173 A CA 1.641 53.154 52.037 -0.874 0.000 0.628 173 A CB -0.834 17.042 19.000 -1.873 0.000 0.814 173 A HN 0.520 nan 8.150 nan 0.000 0.444 174 L N -2.429 118.469 121.223 -0.543 0.000 2.156 174 L HA 0.163 4.517 4.340 0.024 0.000 0.208 174 L C 2.298 179.018 176.870 -0.250 0.000 1.095 174 L CA 1.829 56.432 54.840 -0.395 0.000 0.770 174 L CB -0.655 41.126 42.059 -0.463 0.000 0.914 174 L HN 0.149 nan 8.230 nan 0.000 0.439 175 R N 0.516 120.882 120.500 -0.223 0.000 2.105 175 R HA -0.131 4.223 4.340 0.024 0.000 0.239 175 R C 1.287 177.525 176.300 -0.103 0.000 1.135 175 R CA 1.737 57.755 56.100 -0.136 0.000 0.967 175 R CB -0.246 29.990 30.300 -0.107 0.000 0.861 175 R HN 0.442 nan 8.270 nan 0.000 0.442 176 D N -1.264 119.068 120.400 -0.114 0.000 2.328 176 D HA 0.107 4.761 4.640 0.024 0.000 0.226 176 D C 0.727 176.988 176.300 -0.066 0.000 1.066 176 D CA 0.900 54.862 54.000 -0.064 0.000 0.861 176 D CB 0.641 41.429 40.800 -0.021 0.000 0.912 176 D HN 0.474 nan 8.370 nan 0.000 0.521 177 G N 1.130 109.870 108.800 -0.099 0.000 2.155 177 G HA2 -0.328 3.646 3.960 0.024 0.000 0.257 177 G HA3 -0.328 3.646 3.960 0.024 0.000 0.257 177 G C 1.068 175.931 174.900 -0.062 0.000 0.983 177 G CA 0.241 45.295 45.100 -0.076 0.000 0.676 177 G HN 0.319 nan 8.290 nan 0.000 0.528 178 L N -0.965 120.204 121.223 -0.090 0.000 2.353 178 L HA 0.352 4.706 4.340 0.024 0.000 0.220 178 L C 1.752 178.614 176.870 -0.014 0.000 1.133 178 L CA 1.512 56.332 54.840 -0.034 0.000 0.798 178 L CB -0.125 41.891 42.059 -0.072 0.000 0.922 178 L HN 0.532 nan 8.230 nan 0.000 0.445 179 M N -1.311 118.232 119.600 -0.095 0.000 2.484 179 M HA 0.241 4.735 4.480 0.024 0.000 0.289 179 M C -1.186 175.058 176.300 -0.094 0.000 1.206 179 M CA -0.924 54.331 55.300 -0.075 0.000 0.892 179 M CB 2.380 34.920 32.600 -0.100 0.000 1.712 179 M HN -0.172 nan 8.290 nan 0.000 0.462 180 D N 3.201 123.566 120.400 -0.058 0.000 2.358 180 D HA 0.187 4.842 4.640 0.024 0.000 0.244 180 D C -1.645 174.614 176.300 -0.068 0.000 1.163 180 D CA -1.095 52.873 54.000 -0.054 0.000 0.945 180 D CB 0.098 40.880 40.800 -0.029 0.000 1.152 180 D HN 0.290 nan 8.370 nan 0.000 0.451 181 P HA -0.228 nan 4.420 nan 0.000 0.216 181 P C 0.895 178.177 177.300 -0.029 0.000 1.150 181 P CA 1.602 64.671 63.100 -0.052 0.000 0.843 181 P CB 0.044 31.720 31.700 -0.039 0.000 0.787 182 A N -0.166 122.642 122.820 -0.020 0.000 1.897 182 A HA -0.091 4.243 4.320 0.024 0.000 0.215 182 A C 2.528 180.109 177.584 -0.005 0.000 1.181 182 A CA 1.865 53.898 52.037 -0.007 0.000 0.620 182 A CB -1.390 17.608 19.000 -0.004 0.000 0.821 182 A HN 0.147 nan 8.150 nan 0.000 0.443 183 S N -0.080 115.611 115.700 -0.015 0.000 2.368 183 S HA -0.035 4.449 4.470 0.024 0.000 0.225 183 S C 2.334 176.924 174.600 -0.016 0.000 1.030 183 S CA 1.163 59.348 58.200 -0.026 0.000 0.999 183 S CB -0.468 62.714 63.200 -0.029 0.000 0.844 183 S HN 0.781 nan 8.310 nan 0.000 0.459 184 A N 1.513 124.331 122.820 -0.004 0.000 1.908 184 A HA -0.000 4.334 4.320 0.024 0.000 0.218 184 A C 2.336 180.003 177.584 0.137 0.000 1.181 184 A CA 1.869 53.954 52.037 0.080 0.000 0.627 184 A CB -1.493 17.462 19.000 -0.075 0.000 0.818 184 A HN 0.526 nan 8.150 nan 0.000 0.445 185 G N -0.734 108.100 108.800 0.057 0.000 2.440 185 G HA2 -0.249 3.725 3.960 0.024 0.000 0.218 185 G HA3 -0.249 3.725 3.960 0.024 0.000 0.218 185 G C 1.771 176.698 174.900 0.046 0.000 1.154 185 G CA 0.939 46.069 45.100 0.049 0.000 0.767 185 G HN 0.569 nan 8.290 nan 0.000 0.552 186 R N -0.338 120.182 120.500 0.034 0.000 2.096 186 R HA -0.015 4.339 4.340 0.024 0.000 0.235 186 R C 2.686 179.012 176.300 0.043 0.000 1.127 186 R CA 1.106 57.227 56.100 0.036 0.000 0.968 186 R CB -0.437 29.876 30.300 0.022 0.000 0.861 186 R HN 0.324 nan 8.270 nan 0.000 0.440 187 V N 0.878 120.803 119.914 0.019 0.000 2.343 187 V HA -0.243 3.891 4.120 0.024 0.000 0.247 187 V C 2.302 178.378 176.094 -0.031 0.000 1.051 187 V CA 1.692 64.000 62.300 0.012 0.000 1.036 187 V CB -0.489 31.357 31.823 0.039 0.000 0.654 187 V HN 0.301 nan 8.190 nan 0.000 0.451 188 R N -0.306 120.180 120.500 -0.023 0.000 2.081 188 R HA -0.176 4.179 4.340 0.024 0.000 0.235 188 R C 2.546 178.839 176.300 -0.012 0.000 1.131 188 R CA 1.736 57.792 56.100 -0.073 0.000 0.960 188 R CB -0.407 29.883 30.300 -0.017 0.000 0.856 188 R HN 0.443 nan 8.270 nan 0.000 0.436 189 R N 0.727 121.245 120.500 0.029 0.000 2.083 189 R HA -0.152 4.202 4.340 0.024 0.000 0.237 189 R C 2.181 178.527 176.300 0.077 0.000 1.137 189 R CA 1.690 57.822 56.100 0.053 0.000 0.951 189 R CB -0.289 30.050 30.300 0.065 0.000 0.851 189 R HN 0.223 nan 8.270 nan 0.000 0.434 190 A N 0.305 123.194 122.820 0.115 0.000 1.883 190 A HA -0.099 4.236 4.320 0.024 0.000 0.217 190 A C 2.396 179.981 177.584 0.002 0.000 1.186 190 A CA 1.809 53.969 52.037 0.205 0.000 0.624 190 A CB -1.409 17.782 19.000 0.320 0.000 0.822 190 A HN 0.614 nan 8.150 nan 0.000 0.444 191 G N -0.518 108.271 108.800 -0.019 0.000 2.476 191 G HA2 -0.280 3.695 3.960 0.024 0.000 0.218 191 G HA3 -0.280 3.695 3.960 0.024 0.000 0.218 191 G C 1.770 176.643 174.900 -0.045 0.000 1.164 191 G CA 1.021 46.119 45.100 -0.004 0.000 0.768 191 G HN 0.585 nan 8.290 nan 0.000 0.560 192 R N 0.047 120.547 120.500 -0.001 0.000 2.081 192 R HA -0.030 4.324 4.340 0.024 0.000 0.235 192 R C 2.917 179.146 176.300 -0.118 0.000 1.131 192 R CA 1.304 57.385 56.100 -0.032 0.000 0.960 192 R CB -0.520 29.793 30.300 0.022 0.000 0.856 192 R HN 0.401 nan 8.270 nan 0.000 0.436 193 S N 0.448 116.098 115.700 -0.083 0.000 2.356 193 S HA -0.139 4.345 4.470 0.024 0.000 0.223 193 S C 2.059 176.501 174.600 -0.263 0.000 1.032 193 S CA 1.260 59.434 58.200 -0.044 0.000 1.005 193 S CB -0.114 63.209 63.200 0.204 0.000 0.867 193 S HN 0.447 nan 8.310 nan 0.000 0.449 194 A N 0.742 123.133 122.820 -0.715 0.000 1.902 194 A HA -0.012 4.322 4.320 0.024 0.000 0.217 194 A C 2.325 179.513 177.584 -0.661 0.000 1.181 194 A CA 1.764 53.197 52.037 -1.007 0.000 0.623 194 A CB -1.053 17.095 19.000 -1.420 0.000 0.818 194 A HN 0.444 nan 8.150 nan 0.000 0.443 195 V N -0.053 119.451 119.914 -0.683 0.000 2.407 195 V HA -0.271 3.863 4.120 0.024 0.000 0.248 195 V C 3.049 178.824 176.094 -0.533 0.000 1.055 195 V CA 1.897 63.678 62.300 -0.866 0.000 1.049 195 V CB -1.241 29.980 31.823 -1.004 0.000 0.662 195 V HN 0.628 nan 8.190 nan 0.000 0.455 196 A N -0.390 122.242 122.820 -0.314 0.000 1.908 196 A HA -0.227 4.107 4.320 0.024 0.000 0.218 196 A C 2.196 179.704 177.584 -0.126 0.000 1.181 196 A CA 1.786 53.726 52.037 -0.161 0.000 0.627 196 A CB -0.429 18.528 19.000 -0.072 0.000 0.818 196 A HN 0.519 nan 8.150 nan 0.000 0.445 197 E N -0.097 120.032 120.200 -0.118 0.000 2.110 197 E HA -0.133 4.231 4.350 0.024 0.000 0.193 197 E C 1.960 178.490 176.600 -0.116 0.000 0.988 197 E CA 1.019 57.410 56.400 -0.015 0.000 0.804 197 E CB -0.419 29.369 29.700 0.148 0.000 0.745 197 E HN 0.752 nan 8.360 nan 0.000 0.458 198 I N 0.638 120.974 120.570 -0.390 0.000 2.202 198 I HA -0.257 3.927 4.170 0.024 0.000 0.242 198 I C 2.558 178.585 176.117 -0.150 0.000 1.091 198 I CA 1.073 62.025 61.300 -0.580 0.000 1.368 198 I CB -0.189 37.295 38.000 -0.860 0.000 1.058 198 I HN -0.013 nan 8.210 nan 0.000 0.410 199 R N 0.731 121.128 120.500 -0.171 0.000 2.081 199 R HA -0.113 4.241 4.340 0.024 0.000 0.235 199 R C 2.255 178.587 176.300 0.053 0.000 1.131 199 R CA 1.507 57.587 56.100 -0.032 0.000 0.960 199 R CB -0.449 29.820 30.300 -0.052 0.000 0.856 199 R HN 0.357 nan 8.270 nan 0.000 0.436 200 A N -0.128 122.721 122.820 0.049 0.000 2.206 200 A HA -0.116 4.218 4.320 0.024 0.000 0.211 200 A C 0.370 178.082 177.584 0.213 0.000 1.158 200 A CA -0.196 51.900 52.037 0.098 0.000 0.761 200 A CB -0.624 18.413 19.000 0.062 0.000 0.801 200 A HN 0.660 nan 8.150 nan 0.000 0.473 201 W N -0.377 120.891 121.300 -0.054 0.000 6.562 201 W HA -0.211 4.463 4.660 0.023 0.000 0.418 201 W C 0.407 176.964 176.519 0.063 0.000 1.645 201 W CA -0.010 57.323 57.345 -0.020 0.000 1.086 201 W CB -1.106 28.345 29.460 -0.015 0.000 2.865 201 W HN 0.442 nan 8.180 nan 0.000 1.517 202 G N 1.418 110.222 108.800 0.006 0.000 2.509 202 G HA2 0.444 4.418 3.960 0.024 0.000 0.269 202 G HA3 0.444 4.418 3.960 0.024 0.000 0.269 202 G C -0.108 174.719 174.900 -0.121 0.000 1.416 202 G CA -0.154 44.937 45.100 -0.014 0.000 1.052 202 G HN 0.171 nan 8.290 nan 0.000 0.542 203 S N 1.245 116.889 115.700 -0.093 0.000 2.576 203 S HA 0.310 4.795 4.470 0.024 0.000 0.276 203 S C -1.380 172.997 174.600 -0.371 0.000 1.339 203 S CA -0.612 57.484 58.200 -0.173 0.000 1.039 203 S CB 1.800 64.966 63.200 -0.056 0.000 0.902 203 S HN 0.514 nan 8.310 nan 0.000 0.516 204 P HA 0.172 nan 4.420 nan 0.000 0.261 204 P C 0.620 177.626 177.300 -0.490 0.000 1.268 204 P CA 0.147 63.037 63.100 -0.350 0.000 0.833 204 P CB 0.013 31.571 31.700 -0.238 0.000 1.231 205 F N 1.781 121.319 119.950 -0.686 0.000 2.161 205 F HA -0.097 4.444 4.527 0.024 0.000 0.300 205 F C 2.491 177.660 175.800 -1.052 0.000 1.089 205 F CA 1.494 58.625 58.000 -1.448 0.000 1.282 205 F CB -1.745 35.838 39.000 -2.361 0.000 1.010 205 F HN -0.017 nan 8.300 nan 0.000 0.485 206 A N -0.951 121.454 122.820 -0.692 0.000 2.238 206 A HA 0.003 4.338 4.320 0.024 0.000 0.208 206 A C 1.170 178.779 177.584 0.042 0.000 1.177 206 A CA 0.848 52.734 52.037 -0.251 0.000 0.804 206 A CB -0.513 18.399 19.000 -0.145 0.000 0.823 206 A HN 0.196 nan 8.150 nan 0.000 0.482 207 D N -0.771 119.650 120.400 0.035 0.000 2.340 207 D HA 0.254 4.908 4.640 0.024 0.000 0.217 207 D C 1.319 177.571 176.300 -0.081 0.000 1.081 207 D CA 0.901 54.896 54.000 -0.008 0.000 0.842 207 D CB 0.188 40.992 40.800 0.008 0.000 0.934 207 D HN 0.476 nan 8.370 nan 0.000 0.511 208 G N 0.720 109.604 108.800 0.139 0.000 2.153 208 G HA2 -0.308 3.666 3.960 0.024 0.000 0.252 208 G HA3 -0.308 3.666 3.960 0.024 0.000 0.252 208 G C 0.895 175.871 174.900 0.126 0.000 0.994 208 G CA 0.252 45.465 45.100 0.187 0.000 0.698 208 G HN 0.368 nan 8.290 nan 0.000 0.521 209 W N 0.981 122.383 121.300 0.170 0.000 2.421 209 W HA 0.037 4.711 4.660 0.023 0.000 0.270 209 W C 2.484 179.120 176.519 0.196 0.000 1.233 209 W CA 0.888 58.350 57.345 0.195 0.000 1.226 209 W CB 0.119 29.662 29.460 0.138 0.000 1.121 209 W HN 0.596 nan 8.180 nan 0.000 0.579 210 E N -0.055 120.147 120.200 0.003 0.000 2.267 210 E HA -0.227 4.137 4.350 0.024 0.000 0.197 210 E C 1.024 177.686 176.600 0.103 0.000 0.998 210 E CA 1.423 57.577 56.400 -0.409 0.000 0.830 210 E CB -0.880 27.932 29.700 -1.480 0.000 0.751 210 E HN 0.465 nan 8.360 nan 0.000 0.491 211 H N -1.094 118.161 119.070 0.308 0.000 2.551 211 H HA 0.096 4.666 4.556 0.023 0.000 0.271 211 H C 0.023 175.413 175.328 0.102 0.000 0.984 211 H CA -0.239 55.921 56.048 0.187 0.000 1.164 211 H CB -0.454 29.360 29.762 0.087 0.000 1.437 211 H HN 0.217 nan 8.280 nan 0.000 0.550 212 W N 3.070 124.451 121.300 0.134 0.000 2.170 212 W HA 0.280 4.953 4.660 0.021 0.000 0.336 212 W C -0.376 175.941 176.519 -0.338 0.000 1.283 212 W CA -0.190 57.159 57.345 0.006 0.000 1.224 212 W CB 0.668 30.312 29.460 0.306 0.000 1.132 212 W HN -0.182 nan 8.180 nan 0.000 0.571 213 R N 5.754 125.272 120.500 -1.637 0.000 2.725 213 R HA 0.416 4.770 4.340 0.024 0.000 0.277 213 R C -2.456 172.385 176.300 -2.431 0.000 0.987 213 R CA -2.149 52.728 56.100 -2.038 0.000 0.901 213 R CB 1.134 30.569 30.300 -1.441 0.000 1.207 213 R HN 0.382 nan 8.270 nan 0.000 0.463 214 P HA 0.025 nan 4.420 nan 0.000 0.274 214 P C -0.542 175.991 177.300 -1.278 0.000 1.237 214 P CA -0.322 61.820 63.100 -1.598 0.000 0.793 214 P CB 0.650 31.593 31.700 -1.263 0.000 0.977 215 D N 2.183 121.587 120.400 -1.661 0.000 2.371 215 D HA 0.031 4.685 4.640 0.024 0.000 0.256 215 D C -1.203 174.619 176.300 -0.797 0.000 1.193 215 D CA -1.811 51.409 54.000 -1.301 0.000 0.881 215 D CB 0.598 40.291 40.800 -1.845 0.000 1.143 215 D HN 0.177 nan 8.370 nan 0.000 0.473 216 P HA -0.046 nan 4.420 nan 0.000 0.230 216 P C 0.688 177.915 177.300 -0.121 0.000 1.158 216 P CA 0.426 63.379 63.100 -0.246 0.000 0.769 216 P CB 0.233 31.805 31.700 -0.214 0.000 0.807 217 A N -1.647 121.078 122.820 -0.159 0.000 2.169 217 A HA 0.006 4.340 4.320 0.024 0.000 0.212 217 A C 0.682 178.364 177.584 0.163 0.000 1.153 217 A CA -0.164 51.863 52.037 -0.017 0.000 0.756 217 A CB -0.872 18.106 19.000 -0.036 0.000 0.813 217 A HN 0.080 nan 8.150 nan 0.000 0.471 218 W N 2.066 123.393 121.300 0.045 0.000 2.308 218 W HA 0.320 4.989 4.660 0.016 0.000 0.324 218 W C -2.056 174.538 176.519 0.125 0.000 1.387 218 W CA -2.378 55.031 57.345 0.106 0.000 1.250 218 W CB -0.398 29.154 29.460 0.153 0.000 1.257 218 W HN 0.202 nan 8.180 nan 0.000 0.554 219 P HA 0.173 nan 4.420 nan 0.000 0.274 219 P C -0.637 176.770 177.300 0.178 0.000 1.246 219 P CA -0.381 62.855 63.100 0.227 0.000 0.795 219 P CB 1.097 32.914 31.700 0.196 0.000 1.006 220 V N 3.489 123.457 119.914 0.091 0.000 2.470 220 V HA 0.140 4.274 4.120 0.024 0.000 0.276 220 V C -1.571 174.444 176.094 -0.133 0.000 1.040 220 V CA -1.085 61.207 62.300 -0.014 0.000 1.008 220 V CB 0.063 31.882 31.823 -0.007 0.000 0.990 220 V HN 0.628 nan 8.190 nan 0.000 0.477 221 P HA 0.206 nan 4.420 nan 0.000 0.271 221 P C -0.215 176.925 177.300 -0.265 0.000 1.216 221 P CA -0.158 62.595 63.100 -0.578 0.000 0.776 221 P CB 0.722 31.795 31.700 -1.045 0.000 0.881 222 S N 1.436 117.047 115.700 -0.150 0.000 2.592 222 S HA 0.207 4.692 4.470 0.024 0.000 0.271 222 S C 0.239 174.804 174.600 -0.058 0.000 1.326 222 S CA -0.510 57.650 58.200 -0.066 0.000 1.024 222 S CB 0.212 63.409 63.200 -0.005 0.000 0.921 222 S HN 0.442 nan 8.310 nan 0.000 0.527 223 L N 4.276 125.481 121.223 -0.029 0.000 2.315 223 L HA 0.380 4.735 4.340 0.024 0.000 0.283 223 L C -2.395 174.532 176.870 0.094 0.000 1.089 223 L CA -1.574 53.270 54.840 0.006 0.000 0.833 223 L CB -0.182 41.852 42.059 -0.043 0.000 1.170 223 L HN 0.335 nan 8.230 nan 0.000 0.442 224 P HA 0.185 nan 4.420 nan 0.000 0.268 224 P C 0.753 178.208 177.300 0.259 0.000 1.205 224 P CA -0.089 63.112 63.100 0.168 0.000 0.771 224 P CB 0.791 32.590 31.700 0.166 0.000 0.858 225 G N 1.889 110.797 108.800 0.180 0.000 2.470 225 G HA2 -0.186 3.788 3.960 0.024 0.000 0.220 225 G HA3 -0.186 3.788 3.960 0.024 0.000 0.220 225 G C 0.385 175.345 174.900 0.100 0.000 1.121 225 G CA 0.514 45.720 45.100 0.177 0.000 0.766 225 G HN 0.640 nan 8.290 nan 0.000 0.553 226 D N 0.075 120.510 120.400 0.058 0.000 2.738 226 D HA -0.006 4.649 4.640 0.024 0.000 0.246 226 D C 1.721 177.979 176.300 -0.070 0.000 1.270 226 D CA -0.966 52.988 54.000 -0.076 0.000 0.833 226 D CB -1.132 39.658 40.800 -0.017 0.000 1.040 226 D HN 0.662 nan 8.370 nan 0.000 0.487 227 W N 1.692 123.044 121.300 0.087 0.000 2.424 227 W HA -0.131 4.544 4.660 0.025 0.000 0.264 227 W C 0.043 176.625 176.519 0.105 0.000 1.229 227 W CA 0.949 58.360 57.345 0.110 0.000 1.208 227 W CB -0.623 28.887 29.460 0.083 0.000 1.127 227 W HN 0.052 nan 8.180 nan 0.000 0.588 228 D N 1.255 121.198 120.400 -0.761 0.000 2.349 228 D HA -0.036 4.618 4.640 0.024 0.000 0.214 228 D C 1.021 177.104 176.300 -0.360 0.000 1.063 228 D CA -0.260 53.293 54.000 -0.744 0.000 0.847 228 D CB -0.516 39.461 40.800 -1.372 0.000 0.933 228 D HN 0.256 nan 8.370 nan 0.000 0.513 229 R N 0.505 120.842 120.500 -0.272 0.000 2.640 229 R HA 0.247 4.601 4.340 0.024 0.000 0.270 229 R C -0.777 175.311 176.300 -0.354 0.000 1.024 229 R CA 0.194 56.159 56.100 -0.226 0.000 1.085 229 R CB -0.191 30.042 30.300 -0.112 0.000 0.963 229 R HN -0.249 nan 8.270 nan 0.000 0.426 230 T N 5.275 119.646 114.554 -0.305 0.000 2.864 230 T HA 0.306 4.671 4.350 0.024 0.000 0.310 230 T C -1.970 172.555 174.700 -0.292 0.000 1.040 230 T CA -1.152 60.723 62.100 -0.374 0.000 0.977 230 T CB 1.345 70.057 68.868 -0.261 0.000 0.976 230 T HN 0.617 nan 8.240 nan 0.000 0.459 231 P HA 0.471 nan 4.420 nan 0.000 0.272 231 P C -0.038 177.188 177.300 -0.125 0.000 1.223 231 P CA -0.527 62.481 63.100 -0.152 0.000 0.784 231 P CB 0.642 32.300 31.700 -0.069 0.000 0.923 232 A N 0.000 122.778 122.820 -0.070 0.000 2.254 232 A HA 0.000 4.334 4.320 0.024 0.000 0.244 232 A CA 0.000 51.999 52.037 -0.063 0.000 0.836 232 A CB 0.000 18.975 19.000 -0.041 0.000 0.831 232 A HN 0.000 nan 8.150 nan 0.000 0.486