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 3bdm_1_V DATA FIRST_RESID 1 DATA SEQUENCE TTIVGVKFNP GVVIAADTRS TQGPIVADKN CAKLHRISPK IWCAGAGTAA DATA SEQUENCE DTEAVTQLIG SNIELHSLYT SREPRVVSAL QMLKQHLFKY QXGHIGAYLI DATA SEQUENCE VAGVDTGSHL FSIHAHGSTD VGYYLSLGSG SLAAMAVLES HWKQDLTKEE DATA SEQUENCE AIKLASDAIQ AGIWNDLGSG SNVDVCVMEI GKDAEYLXRN YLTPNVREEK DATA SEQUENCE QKSYKFPRGT TAVLKESIVN ICD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.699 174.700 -0.002 0.000 1.109 1 T CA 0.000 62.102 62.100 0.003 0.000 1.349 1 T CB 0.000 68.882 68.868 0.022 0.000 0.612 2 T N 3.317 117.871 114.554 -0.000 0.000 2.949 2 T HA 0.711 5.061 4.350 0.000 0.000 0.300 2 T C -0.509 174.202 174.700 0.018 0.000 0.988 2 T CA -0.653 61.449 62.100 0.004 0.000 0.993 2 T CB 0.296 69.157 68.868 -0.011 0.000 0.984 2 T HN 0.671 nan 8.240 nan 0.000 0.442 3 I N 1.044 121.633 120.570 0.031 0.000 2.647 3 I HA 0.956 5.126 4.170 0.000 0.000 0.295 3 I C -0.647 175.502 176.117 0.053 0.000 1.078 3 I CA -1.443 59.885 61.300 0.046 0.000 1.048 3 I CB 2.125 40.160 38.000 0.059 0.000 1.239 3 I HN 0.438 nan 8.210 nan 0.000 0.421 4 V N 1.068 121.020 119.914 0.064 0.000 3.130 4 V HA 1.040 5.160 4.120 0.000 0.000 0.310 4 V C -0.296 175.850 176.094 0.086 0.000 1.158 4 V CA -0.407 61.940 62.300 0.078 0.000 1.029 4 V CB 1.518 33.397 31.823 0.093 0.000 1.057 4 V HN 1.142 nan 8.190 nan 0.000 0.436 5 G N 0.434 109.293 108.800 0.097 0.000 2.687 5 G HA2 0.671 4.631 3.960 0.000 0.000 0.301 5 G HA3 0.671 4.631 3.960 0.000 0.000 0.301 5 G C -1.588 173.402 174.900 0.149 0.000 1.416 5 G CA -0.694 44.467 45.100 0.101 0.000 1.005 5 G HN 1.201 nan 8.290 nan 0.000 0.509 6 V N 2.632 122.658 119.914 0.187 0.000 2.569 6 V HA 0.420 4.540 4.120 0.000 0.000 0.301 6 V C -0.246 176.051 176.094 0.339 0.000 1.044 6 V CA -1.123 61.349 62.300 0.287 0.000 0.874 6 V CB 1.850 33.849 31.823 0.293 0.000 1.002 6 V HN 0.665 nan 8.190 nan 0.000 0.424 7 K N 4.232 124.868 120.400 0.392 0.000 2.174 7 K HA 0.658 4.978 4.320 0.000 0.000 0.275 7 K C -0.733 176.142 176.600 0.459 0.000 1.015 7 K CA -0.157 56.343 56.287 0.355 0.000 0.933 7 K CB 1.697 34.383 32.500 0.310 0.000 1.025 7 K HN 0.648 nan 8.250 nan 0.000 0.463 8 F N -0.573 119.467 119.950 0.150 0.000 2.654 8 F HA 0.298 4.825 4.527 0.000 0.000 0.334 8 F C 0.441 176.272 175.800 0.052 0.000 1.078 8 F CA -1.538 56.514 58.000 0.086 0.000 0.986 8 F CB 0.107 39.130 39.000 0.039 0.000 1.362 8 F HN 0.448 nan 8.300 nan 0.000 0.498 9 N N -0.359 118.395 118.700 0.091 0.000 2.765 9 N HA -0.040 4.700 4.740 0.000 0.000 0.315 9 N C -2.478 172.911 175.510 -0.201 0.000 1.194 9 N CA -0.727 52.302 53.050 -0.034 0.000 1.147 9 N CB -1.465 37.057 38.487 0.059 0.000 1.389 9 N HN 0.415 nan 8.380 nan 0.000 0.551 10 P HA 0.050 nan 4.420 nan 0.000 0.248 10 P C 0.508 177.862 177.300 0.089 0.000 1.553 10 P CA 0.376 63.522 63.100 0.077 0.000 0.901 10 P CB -0.265 31.474 31.700 0.066 0.000 1.816 11 G N -1.172 106.894 108.800 -1.223 0.000 3.262 11 G HA2 0.622 4.582 3.960 0.000 0.000 0.229 11 G HA3 0.622 4.582 3.960 0.000 0.000 0.229 11 G C -1.344 173.163 174.900 -0.655 0.000 1.280 11 G CA -0.419 44.173 45.100 -0.846 0.000 0.951 11 G HN 0.162 nan 8.290 nan 0.000 0.589 12 V N -1.358 118.527 119.914 -0.048 0.000 3.049 12 V HA 0.779 4.899 4.120 0.000 0.000 0.309 12 V C -1.371 174.912 176.094 0.314 0.000 1.148 12 V CA -0.697 61.712 62.300 0.181 0.000 0.990 12 V CB 2.012 33.869 31.823 0.056 0.000 1.039 12 V HN 1.179 nan 8.190 nan 0.000 0.430 13 V N 7.027 127.096 119.914 0.258 0.000 2.760 13 V HA 0.761 4.881 4.120 0.000 0.000 0.309 13 V C -0.912 175.235 176.094 0.089 0.000 1.077 13 V CA -0.361 62.015 62.300 0.127 0.000 0.910 13 V CB 1.837 33.684 31.823 0.039 0.000 1.008 13 V HN 1.044 nan 8.190 nan 0.000 0.424 14 I N 4.263 124.863 120.570 0.049 0.000 2.646 14 I HA 1.053 5.223 4.170 0.000 0.000 0.299 14 I C -0.346 175.792 176.117 0.034 0.000 1.036 14 I CA -0.615 60.723 61.300 0.064 0.000 1.074 14 I CB 1.989 40.047 38.000 0.097 0.000 1.258 14 I HN 0.874 nan 8.210 nan 0.000 0.430 15 A N 3.773 126.621 122.820 0.046 0.000 2.527 15 A HA 1.045 5.365 4.320 0.000 0.000 0.293 15 A C -0.958 176.653 177.584 0.046 0.000 1.117 15 A CA -0.271 51.786 52.037 0.033 0.000 0.723 15 A CB 1.775 20.790 19.000 0.024 0.000 1.313 15 A HN 1.591 nan 8.150 nan 0.000 0.411 16 A N 0.328 123.170 122.820 0.037 0.000 2.601 16 A HA 0.688 5.008 4.320 0.000 0.000 0.291 16 A C -1.198 176.390 177.584 0.007 0.000 1.075 16 A CA -0.097 51.957 52.037 0.028 0.000 0.671 16 A CB 0.808 19.831 19.000 0.039 0.000 1.277 16 A HN 1.118 nan 8.150 nan 0.000 0.417 17 D N -0.726 119.668 120.400 -0.010 0.000 2.478 17 D HA 0.409 5.049 4.640 0.000 0.000 0.269 17 D C 0.553 176.841 176.300 -0.021 0.000 1.232 17 D CA 0.529 54.506 54.000 -0.039 0.000 1.059 17 D CB 1.044 41.805 40.800 -0.065 0.000 1.104 17 D HN 0.715 nan 8.370 nan 0.000 0.566 18 T N -3.652 110.882 114.554 -0.033 0.000 3.252 18 T HA 0.178 4.528 4.350 0.000 0.000 0.286 18 T C 0.581 175.274 174.700 -0.011 0.000 1.013 18 T CA -0.709 61.383 62.100 -0.013 0.000 0.914 18 T CB 0.021 68.881 68.868 -0.012 0.000 1.131 18 T HN 0.437 nan 8.240 nan 0.000 0.529 19 R N 1.295 121.784 120.500 -0.018 0.000 2.312 19 R HA 0.619 4.959 4.340 0.000 0.000 0.311 19 R C -0.830 175.472 176.300 0.004 0.000 1.004 19 R CA -0.269 55.825 56.100 -0.011 0.000 0.902 19 R CB 1.128 31.414 30.300 -0.024 0.000 1.073 19 R HN 0.213 nan 8.270 nan 0.000 0.457 20 S N 2.332 118.039 115.700 0.011 0.000 2.503 20 S HA 0.626 5.096 4.470 0.000 0.000 0.301 20 S C -0.888 173.721 174.600 0.015 0.000 1.087 20 S CA -0.371 57.840 58.200 0.019 0.000 1.042 20 S CB 1.568 64.784 63.200 0.025 0.000 1.043 20 S HN 0.759 nan 8.310 nan 0.000 0.489 21 T N 1.320 115.884 114.554 0.017 0.000 2.841 21 T HA 0.616 4.966 4.350 0.000 0.000 0.296 21 T C -1.693 173.017 174.700 0.016 0.000 1.166 21 T CA -0.901 61.208 62.100 0.015 0.000 1.007 21 T CB 1.600 70.475 68.868 0.012 0.000 1.253 21 T HN 0.598 nan 8.240 nan 0.000 0.511 22 Q N 0.926 120.734 119.800 0.014 0.000 2.337 22 Q HA 0.532 4.872 4.340 0.000 0.000 0.260 22 Q C 0.602 176.610 176.000 0.013 0.000 0.982 22 Q CA -0.555 55.257 55.803 0.014 0.000 0.734 22 Q CB 1.522 30.268 28.738 0.012 0.000 1.272 22 Q HN 1.426 nan 8.270 nan 0.000 0.461 23 G N 3.965 112.773 108.800 0.013 0.000 2.556 23 G HA2 -0.275 3.685 3.960 0.000 0.000 0.283 23 G HA3 -0.275 3.685 3.960 0.000 0.000 0.283 23 G C -1.772 173.135 174.900 0.012 0.000 1.177 23 G CA 0.119 45.226 45.100 0.012 0.000 0.978 23 G HN 0.579 nan 8.290 nan 0.000 0.554 24 P HA 0.397 nan 4.420 nan 0.000 0.274 24 P C -0.076 177.230 177.300 0.011 0.000 1.352 24 P CA -0.061 63.046 63.100 0.012 0.000 0.947 24 P CB 0.377 32.084 31.700 0.012 0.000 1.437 25 I N 0.880 121.456 120.570 0.011 0.000 2.365 25 I HA 0.106 4.276 4.170 0.000 0.000 0.291 25 I C 0.582 176.705 176.117 0.011 0.000 1.004 25 I CA -1.692 59.614 61.300 0.010 0.000 1.311 25 I CB 1.311 39.316 38.000 0.009 0.000 1.401 25 I HN -0.302 nan 8.210 nan 0.000 0.491 26 V N 7.011 126.931 119.914 0.010 0.000 2.439 26 V HA 0.183 4.303 4.120 0.000 0.000 0.271 26 V C 1.293 177.394 176.094 0.011 0.000 1.040 26 V CA 0.198 62.504 62.300 0.010 0.000 1.002 26 V CB 0.457 32.286 31.823 0.009 0.000 1.000 26 V HN 1.000 nan 8.190 nan 0.000 0.477 27 A N 4.142 126.969 122.820 0.012 0.000 1.855 27 A HA 0.031 4.351 4.320 0.000 0.000 0.213 27 A C 1.001 178.594 177.584 0.015 0.000 1.195 27 A CA 0.952 52.998 52.037 0.014 0.000 0.610 27 A CB 0.017 19.026 19.000 0.016 0.000 0.837 27 A HN 0.715 nan 8.150 nan 0.000 0.444 28 D N -1.476 118.933 120.400 0.015 0.000 2.696 28 D HA 0.361 5.001 4.640 0.000 0.000 0.251 28 D C 0.191 176.498 176.300 0.012 0.000 1.188 28 D CA -0.413 53.597 54.000 0.016 0.000 0.876 28 D CB 1.362 42.175 40.800 0.021 0.000 1.334 28 D HN 0.081 nan 8.370 nan 0.000 0.540 29 K N 1.871 122.277 120.400 0.010 0.000 2.365 29 K HA 0.019 4.339 4.320 0.000 0.000 0.199 29 K C 0.556 177.157 176.600 0.000 0.000 1.045 29 K CA 0.399 56.689 56.287 0.004 0.000 0.962 29 K CB 0.179 32.683 32.500 0.006 0.000 0.759 29 K HN 0.342 nan 8.250 nan 0.000 0.469 30 N N 0.699 119.403 118.700 0.008 0.000 2.700 30 N HA 0.051 4.791 4.740 0.000 0.000 0.242 30 N C -1.001 174.521 175.510 0.021 0.000 1.541 30 N CA -0.465 52.590 53.050 0.008 0.000 0.764 30 N CB 0.403 38.895 38.487 0.008 0.000 1.319 30 N HN 0.117 nan 8.380 nan 0.000 0.518 31 C N 0.285 119.598 119.300 0.023 0.000 2.362 31 C HA 0.908 5.368 4.460 0.000 0.000 0.363 31 C C 0.952 175.965 174.990 0.039 0.000 1.220 31 C CA -0.534 58.505 59.018 0.035 0.000 2.379 31 C CB 0.445 28.208 27.740 0.038 0.000 2.351 31 C HN 0.518 nan 8.230 nan 0.000 0.582 32 A N 1.782 124.630 122.820 0.047 0.000 2.252 32 A HA 0.526 4.846 4.320 0.000 0.000 0.309 32 A C 0.625 178.175 177.584 -0.055 0.000 1.285 32 A CA -0.562 51.499 52.037 0.041 0.000 0.900 32 A CB 0.126 19.182 19.000 0.093 0.000 1.157 32 A HN 0.964 nan 8.150 nan 0.000 0.536 33 K N 1.736 122.097 120.400 -0.066 0.000 2.374 33 K HA 0.179 4.499 4.320 0.000 0.000 0.196 33 K C -0.675 175.733 176.600 -0.320 0.000 1.023 33 K CA -0.071 56.137 56.287 -0.132 0.000 1.103 33 K CB 0.148 32.656 32.500 0.013 0.000 0.848 33 K HN 0.452 nan 8.250 nan 0.000 0.528 34 L N 2.403 123.475 121.223 -0.252 0.000 2.257 34 L HA 0.192 4.532 4.340 0.000 0.000 0.290 34 L C -0.317 176.394 176.870 -0.264 0.000 1.044 34 L CA -0.222 54.567 54.840 -0.085 0.000 0.810 34 L CB 0.400 42.599 42.059 0.234 0.000 1.193 34 L HN 0.124 nan 8.230 nan 0.000 0.425 35 H N 3.452 122.586 119.070 0.108 0.000 2.469 35 H HA 0.390 4.946 4.556 0.000 0.000 0.342 35 H C -0.363 174.744 175.328 -0.369 0.000 1.115 35 H CA -0.715 55.271 56.048 -0.103 0.000 1.204 35 H CB 1.977 31.684 29.762 -0.092 0.000 1.492 35 H HN 0.422 nan 8.280 nan 0.000 0.499 36 R N 3.312 123.386 120.500 -0.710 0.000 2.207 36 R HA 0.228 4.568 4.340 0.000 0.000 0.334 36 R C 0.403 176.321 176.300 -0.637 0.000 1.013 36 R CA -0.225 55.072 56.100 -1.338 0.000 0.858 36 R CB 0.246 29.513 30.300 -1.721 0.000 1.094 36 R HN 0.639 nan 8.270 nan 0.000 0.457 37 I N 1.707 121.989 120.570 -0.479 0.000 2.585 37 I HA -0.054 4.116 4.170 0.000 0.000 0.254 37 I C 0.561 176.539 176.117 -0.232 0.000 1.129 37 I CA 0.603 61.748 61.300 -0.259 0.000 1.455 37 I CB 0.203 38.112 38.000 -0.152 0.000 1.111 37 I HN 0.634 nan 8.210 nan 0.000 0.433 38 S N -1.532 114.014 115.700 -0.257 0.000 2.625 38 S HA 0.390 4.860 4.470 0.000 0.000 0.271 38 S C -2.361 172.158 174.600 -0.136 0.000 1.161 38 S CA -1.134 56.978 58.200 -0.147 0.000 0.820 38 S CB 1.406 64.576 63.200 -0.050 0.000 1.137 38 S HN -0.286 nan 8.310 nan 0.000 0.470 39 P HA -0.097 nan 4.420 nan 0.000 0.218 39 P C 0.254 177.738 177.300 0.307 0.000 1.152 39 P CA 1.596 64.769 63.100 0.123 0.000 0.857 39 P CB -0.019 31.744 31.700 0.105 0.000 0.787 40 K N -1.521 119.016 120.400 0.230 0.000 2.676 40 K HA 0.321 4.641 4.320 0.000 0.000 0.205 40 K C -0.173 176.608 176.600 0.302 0.000 1.084 40 K CA -0.078 56.391 56.287 0.302 0.000 1.057 40 K CB 0.654 33.267 32.500 0.188 0.000 0.791 40 K HN 0.116 nan 8.250 nan 0.000 0.484 41 I N 1.232 121.959 120.570 0.262 0.000 2.542 41 I HA 0.279 4.449 4.170 0.000 0.000 0.278 41 I C -1.325 174.866 176.117 0.123 0.000 1.069 41 I CA -0.704 60.712 61.300 0.195 0.000 1.100 41 I CB 0.765 38.810 38.000 0.075 0.000 1.204 41 I HN 0.009 nan 8.210 nan 0.000 0.470 42 W N 5.325 126.649 121.300 0.040 0.000 2.570 42 W HA 0.589 5.249 4.660 0.000 0.000 0.337 42 W C -0.062 176.489 176.519 0.054 0.000 1.067 42 W CA -0.742 56.621 57.345 0.030 0.000 1.229 42 W CB 1.430 30.898 29.460 0.012 0.000 1.355 42 W HN 0.326 nan 8.180 nan 0.000 0.555 43 C N 3.110 122.551 119.300 0.236 0.000 2.369 43 C HA 0.890 5.350 4.460 0.000 0.000 0.322 43 C C 0.002 175.138 174.990 0.243 0.000 1.258 43 C CA -0.536 58.601 59.018 0.199 0.000 1.487 43 C CB -0.697 27.117 27.740 0.123 0.000 2.165 43 C HN 0.736 nan 8.230 nan 0.000 0.483 44 A N 4.147 127.085 122.820 0.197 0.000 2.301 44 A HA 0.828 5.148 4.320 0.000 0.000 0.312 44 A C 0.211 177.907 177.584 0.186 0.000 1.182 44 A CA 0.030 52.169 52.037 0.171 0.000 0.826 44 A CB 0.630 19.704 19.000 0.124 0.000 1.134 44 A HN 1.569 nan 8.150 nan 0.000 0.501 45 G N 0.295 109.229 108.800 0.223 0.000 2.643 45 G HA2 0.715 4.675 3.960 0.000 0.000 0.305 45 G HA3 0.715 4.675 3.960 0.000 0.000 0.305 45 G C -0.445 174.553 174.900 0.163 0.000 1.387 45 G CA 0.235 45.453 45.100 0.197 0.000 0.982 45 G HN 1.326 nan 8.290 nan 0.000 0.501 46 A N 0.680 123.592 122.820 0.154 0.000 2.344 46 A HA 1.063 5.383 4.320 0.000 0.000 0.307 46 A C 0.810 178.533 177.584 0.231 0.000 1.151 46 A CA 0.350 52.477 52.037 0.149 0.000 0.842 46 A CB 1.239 20.300 19.000 0.102 0.000 1.350 46 A HN 2.599 nan 8.150 nan 0.000 0.459 47 G N -0.999 107.925 108.800 0.207 0.000 2.601 47 G HA2 -0.010 3.950 3.960 0.000 0.000 0.224 47 G HA3 -0.010 3.950 3.960 0.000 0.000 0.224 47 G C -0.031 174.954 174.900 0.142 0.000 1.171 47 G CA 0.006 45.274 45.100 0.280 0.000 1.009 47 G HN 1.411 nan 8.290 nan 0.000 0.589 48 T N 2.284 116.902 114.554 0.106 0.000 2.782 48 T HA 0.555 4.905 4.350 0.000 0.000 0.298 48 T C 1.673 176.394 174.700 0.035 0.000 0.944 48 T CA 1.064 63.196 62.100 0.054 0.000 1.001 48 T CB 0.907 69.791 68.868 0.028 0.000 0.932 48 T HN 1.590 nan 8.240 nan 0.000 0.524 49 A N 4.145 126.993 122.820 0.046 0.000 1.909 49 A HA -0.204 4.116 4.320 0.000 0.000 0.221 49 A C 2.571 180.167 177.584 0.019 0.000 1.223 49 A CA 2.317 54.384 52.037 0.051 0.000 0.658 49 A CB -1.136 17.898 19.000 0.056 0.000 0.831 49 A HN 0.896 nan 8.150 nan 0.000 0.462 50 A N -1.012 121.810 122.820 0.003 0.000 2.024 50 A HA -0.188 4.132 4.320 0.000 0.000 0.220 50 A C 1.757 179.309 177.584 -0.053 0.000 1.164 50 A CA 2.048 54.073 52.037 -0.020 0.000 0.643 50 A CB -0.534 18.456 19.000 -0.017 0.000 0.806 50 A HN 0.534 nan 8.150 nan 0.000 0.451 51 D N -0.755 119.612 120.400 -0.056 0.000 2.137 51 D HA -0.086 4.554 4.640 0.000 0.000 0.202 51 D C 2.440 178.665 176.300 -0.124 0.000 0.970 51 D CA 2.052 55.998 54.000 -0.090 0.000 0.837 51 D CB -0.612 40.137 40.800 -0.085 0.000 0.981 51 D HN 0.601 nan 8.370 nan 0.000 0.475 52 T N -0.803 113.684 114.554 -0.111 0.000 2.788 52 T HA -0.180 4.170 4.350 0.000 0.000 0.268 52 T C 1.872 176.348 174.700 -0.373 0.000 1.044 52 T CA 1.493 63.486 62.100 -0.178 0.000 1.139 52 T CB -0.123 68.707 68.868 -0.064 0.000 0.867 52 T HN -0.058 nan 8.240 nan 0.000 0.454 53 E N 2.198 122.213 120.200 -0.308 0.000 2.031 53 E HA 0.030 4.381 4.350 0.000 0.000 0.193 53 E C 2.394 178.845 176.600 -0.249 0.000 0.994 53 E CA 1.604 57.803 56.400 -0.335 0.000 0.800 53 E CB -0.994 28.647 29.700 -0.099 0.000 0.752 53 E HN 0.601 nan 8.360 nan 0.000 0.447 54 A N 0.310 123.027 122.820 -0.172 0.000 1.858 54 A HA -0.154 4.166 4.320 0.000 0.000 0.216 54 A C 2.588 180.063 177.584 -0.183 0.000 1.190 54 A CA 1.764 53.711 52.037 -0.149 0.000 0.617 54 A CB -1.176 17.754 19.000 -0.118 0.000 0.827 54 A HN 0.255 nan 8.150 nan 0.000 0.443 55 V N -0.516 119.283 119.914 -0.192 0.000 2.490 55 V HA -0.201 3.919 4.120 0.000 0.000 0.250 55 V C 2.653 178.611 176.094 -0.226 0.000 1.061 55 V CA 2.755 64.929 62.300 -0.211 0.000 1.064 55 V CB -0.697 31.038 31.823 -0.146 0.000 0.670 55 V HN 0.656 nan 8.190 nan 0.000 0.461 56 T N -0.710 113.694 114.554 -0.251 0.000 2.777 56 T HA -0.202 4.148 4.350 0.000 0.000 0.266 56 T C 1.802 176.379 174.700 -0.205 0.000 1.040 56 T CA 1.917 63.869 62.100 -0.248 0.000 1.141 56 T CB -0.094 68.537 68.868 -0.395 0.000 0.868 56 T HN 0.627 nan 8.240 nan 0.000 0.444 57 Q N 0.071 119.753 119.800 -0.196 0.000 2.046 57 Q HA -0.047 4.293 4.340 0.000 0.000 0.200 57 Q C 2.347 178.257 176.000 -0.151 0.000 0.975 57 Q CA 1.066 56.776 55.803 -0.155 0.000 0.836 57 Q CB -0.383 28.278 28.738 -0.128 0.000 0.896 57 Q HN 0.314 nan 8.270 nan 0.000 0.428 58 L N 0.972 122.091 121.223 -0.173 0.000 1.978 58 L HA -0.241 4.099 4.340 0.000 0.000 0.218 58 L C 2.046 178.807 176.870 -0.182 0.000 1.075 58 L CA 1.798 56.527 54.840 -0.185 0.000 0.767 58 L CB -0.627 41.273 42.059 -0.266 0.000 0.890 58 L HN 0.154 nan 8.230 nan 0.000 0.434 59 I N 0.144 120.590 120.570 -0.206 0.000 2.286 59 I HA -0.156 4.014 4.170 0.000 0.000 0.248 59 I C 2.522 178.558 176.117 -0.135 0.000 1.115 59 I CA 1.481 62.678 61.300 -0.171 0.000 1.392 59 I CB -1.446 36.454 38.000 -0.166 0.000 1.065 59 I HN 0.372 nan 8.210 nan 0.000 0.418 60 G N -1.146 107.571 108.800 -0.138 0.000 2.440 60 G HA2 -0.304 3.656 3.960 0.000 0.000 0.218 60 G HA3 -0.304 3.656 3.960 0.000 0.000 0.218 60 G C 1.842 176.683 174.900 -0.098 0.000 1.154 60 G CA 1.115 46.140 45.100 -0.126 0.000 0.767 60 G HN 0.430 nan 8.290 nan 0.000 0.552 61 S N 0.808 116.451 115.700 -0.095 0.000 2.356 61 S HA -0.152 4.318 4.470 0.000 0.000 0.223 61 S C 2.334 176.904 174.600 -0.051 0.000 1.032 61 S CA 1.700 59.858 58.200 -0.069 0.000 1.005 61 S CB -0.377 62.780 63.200 -0.071 0.000 0.867 61 S HN 0.404 nan 8.310 nan 0.000 0.449 62 N N 1.221 119.882 118.700 -0.065 0.000 2.244 62 N HA 0.059 4.799 4.740 0.000 0.000 0.183 62 N C 1.755 177.253 175.510 -0.021 0.000 1.016 62 N CA 1.069 54.091 53.050 -0.047 0.000 0.866 62 N CB -0.422 38.020 38.487 -0.074 0.000 0.980 62 N HN 0.468 nan 8.380 nan 0.000 0.430 63 I N 1.155 121.697 120.570 -0.046 0.000 2.439 63 I HA -0.200 3.970 4.170 0.000 0.000 0.251 63 I C 2.458 178.600 176.117 0.042 0.000 1.139 63 I CA 0.832 62.118 61.300 -0.023 0.000 1.438 63 I CB -0.062 37.901 38.000 -0.061 0.000 1.085 63 I HN 0.219 nan 8.210 nan 0.000 0.427 64 E N 1.529 121.735 120.200 0.010 0.000 2.028 64 E HA -0.213 4.137 4.350 0.000 0.000 0.191 64 E C 2.372 179.001 176.600 0.048 0.000 0.988 64 E CA 1.164 57.576 56.400 0.020 0.000 0.799 64 E CB -0.071 29.624 29.700 -0.008 0.000 0.755 64 E HN 0.409 nan 8.360 nan 0.000 0.447 65 L N 0.712 121.961 121.223 0.045 0.000 2.079 65 L HA -0.225 4.115 4.340 0.000 0.000 0.210 65 L C 2.959 179.891 176.870 0.103 0.000 1.081 65 L CA 1.541 56.418 54.840 0.061 0.000 0.752 65 L CB -0.842 41.241 42.059 0.040 0.000 0.896 65 L HN 0.416 nan 8.230 nan 0.000 0.433 66 H N -0.588 118.480 119.070 -0.004 0.000 2.326 66 H HA -0.168 4.388 4.556 0.000 0.000 0.301 66 H C 2.465 177.824 175.328 0.052 0.000 1.081 66 H CA 1.791 57.834 56.048 -0.009 0.000 1.334 66 H CB 0.255 29.988 29.762 -0.049 0.000 1.385 66 H HN 0.246 nan 8.280 nan 0.000 0.504 67 S N -0.011 115.784 115.700 0.158 0.000 2.359 67 S HA -0.133 4.337 4.470 0.000 0.000 0.224 67 S C 2.295 176.917 174.600 0.038 0.000 1.035 67 S CA 1.287 59.544 58.200 0.094 0.000 1.018 67 S CB -0.291 62.963 63.200 0.090 0.000 0.876 67 S HN 0.274 nan 8.310 nan 0.000 0.448 68 L N 0.456 121.710 121.223 0.052 0.000 2.046 68 L HA 0.011 4.351 4.340 0.000 0.000 0.208 68 L C 2.195 179.093 176.870 0.046 0.000 1.077 68 L CA 1.827 56.691 54.840 0.040 0.000 0.747 68 L CB -1.452 40.633 42.059 0.043 0.000 0.896 68 L HN 0.507 nan 8.230 nan 0.000 0.432 69 Y N 0.537 120.784 120.300 -0.087 0.000 2.145 69 Y HA -0.255 4.295 4.550 0.000 0.000 0.286 69 Y C 2.652 178.470 175.900 -0.138 0.000 1.145 69 Y CA 2.074 60.109 58.100 -0.107 0.000 1.148 69 Y CB -0.359 38.028 38.460 -0.122 0.000 0.981 69 Y HN 0.357 nan 8.280 nan 0.000 0.507 70 T N -3.847 110.754 114.554 0.077 0.000 3.081 70 T HA 0.082 4.432 4.350 0.000 0.000 0.255 70 T C 0.955 175.639 174.700 -0.026 0.000 1.113 70 T CA 0.602 62.700 62.100 -0.003 0.000 1.082 70 T CB -0.480 68.307 68.868 -0.135 0.000 0.939 70 T HN 0.261 nan 8.240 nan 0.000 0.506 71 S N 0.826 116.513 115.700 -0.022 0.000 3.698 71 S HA -0.146 4.324 4.470 0.000 0.000 0.338 71 S C 0.050 174.652 174.600 0.003 0.000 1.089 71 S CA 0.410 58.602 58.200 -0.013 0.000 0.991 71 S CB -1.379 61.805 63.200 -0.028 0.000 0.909 71 S HN 0.769 nan 8.310 nan 0.000 0.485 72 R N 0.416 120.924 120.500 0.015 0.000 2.744 72 R HA 0.399 4.739 4.340 0.000 0.000 0.279 72 R C -0.503 175.830 176.300 0.055 0.000 0.977 72 R CA -1.043 55.077 56.100 0.035 0.000 0.906 72 R CB 0.897 31.222 30.300 0.042 0.000 1.197 72 R HN 0.096 nan 8.270 nan 0.000 0.463 73 E N 2.298 122.532 120.200 0.057 0.000 2.415 73 E HA 0.082 4.432 4.350 0.000 0.000 0.262 73 E C -2.133 174.514 176.600 0.079 0.000 1.038 73 E CA -1.504 54.934 56.400 0.064 0.000 0.921 73 E CB 0.163 29.901 29.700 0.063 0.000 0.950 73 E HN 0.252 nan 8.360 nan 0.000 0.438 74 P HA 0.158 nan 4.420 nan 0.000 0.275 74 P C -0.360 176.974 177.300 0.056 0.000 1.228 74 P CA 0.042 63.186 63.100 0.074 0.000 0.786 74 P CB 0.673 32.402 31.700 0.049 0.000 0.927 75 R N 1.166 121.683 120.500 0.028 0.000 2.604 75 R HA 0.312 4.652 4.340 0.000 0.000 0.287 75 R C 0.906 177.191 176.300 -0.024 0.000 0.970 75 R CA -0.859 55.241 56.100 -0.000 0.000 0.946 75 R CB 1.062 31.348 30.300 -0.024 0.000 1.127 75 R HN 0.168 nan 8.270 nan 0.000 0.473 76 V N 1.933 121.830 119.914 -0.028 0.000 2.515 76 V HA -0.177 3.943 4.120 0.000 0.000 0.250 76 V C 2.197 178.297 176.094 0.010 0.000 1.058 76 V CA 1.692 64.018 62.300 0.043 0.000 1.064 76 V CB -0.357 31.554 31.823 0.147 0.000 0.675 76 V HN 0.749 nan 8.190 nan 0.000 0.461 77 V N -2.756 117.101 119.914 -0.095 0.000 2.759 77 V HA -0.125 3.995 4.120 0.000 0.000 0.256 77 V C 2.168 178.156 176.094 -0.176 0.000 1.080 77 V CA 1.957 64.146 62.300 -0.185 0.000 1.101 77 V CB -0.750 30.967 31.823 -0.177 0.000 0.698 77 V HN 0.445 nan 8.190 nan 0.000 0.477 78 S N 0.969 116.587 115.700 -0.137 0.000 2.371 78 S HA 0.116 4.586 4.470 0.000 0.000 0.224 78 S C 2.261 176.766 174.600 -0.158 0.000 1.029 78 S CA 1.388 59.487 58.200 -0.167 0.000 0.978 78 S CB -0.360 62.725 63.200 -0.192 0.000 0.833 78 S HN 0.842 nan 8.310 nan 0.000 0.466 79 A N 1.155 123.908 122.820 -0.113 0.000 1.930 79 A HA 0.024 4.344 4.320 0.000 0.000 0.217 79 A C 2.074 179.599 177.584 -0.098 0.000 1.175 79 A CA 1.075 53.057 52.037 -0.091 0.000 0.627 79 A CB -0.629 18.346 19.000 -0.041 0.000 0.815 79 A HN 0.418 nan 8.150 nan 0.000 0.443 80 L N -0.792 120.355 121.223 -0.127 0.000 2.083 80 L HA -0.147 4.193 4.340 0.000 0.000 0.209 80 L C 2.409 179.169 176.870 -0.184 0.000 1.083 80 L CA 2.403 57.126 54.840 -0.194 0.000 0.752 80 L CB -0.386 41.405 42.059 -0.446 0.000 0.899 80 L HN 0.458 nan 8.230 nan 0.000 0.433 81 Q N -1.393 118.300 119.800 -0.178 0.000 2.163 81 Q HA -0.058 4.282 4.340 0.000 0.000 0.198 81 Q C 2.096 178.038 176.000 -0.097 0.000 0.954 81 Q CA 1.509 57.225 55.803 -0.145 0.000 0.851 81 Q CB -0.030 28.619 28.738 -0.149 0.000 0.928 81 Q HN 0.519 nan 8.270 nan 0.000 0.459 82 M N -0.763 118.777 119.600 -0.101 0.000 2.200 82 M HA -0.103 4.377 4.480 0.000 0.000 0.265 82 M C 1.808 178.088 176.300 -0.033 0.000 1.066 82 M CA 1.078 56.333 55.300 -0.075 0.000 1.127 82 M CB -0.157 32.374 32.600 -0.115 0.000 1.379 82 M HN 0.206 nan 8.290 nan 0.000 0.420 83 L N 0.708 121.901 121.223 -0.050 0.000 1.961 83 L HA -0.238 4.102 4.340 0.000 0.000 0.210 83 L C 2.645 179.538 176.870 0.038 0.000 1.072 83 L CA 1.752 56.581 54.840 -0.019 0.000 0.749 83 L CB -0.686 41.346 42.059 -0.043 0.000 0.889 83 L HN 0.304 nan 8.230 nan 0.000 0.432 84 K N -0.168 120.233 120.400 0.002 0.000 2.063 84 K HA -0.267 4.053 4.320 0.000 0.000 0.208 84 K C 1.964 178.614 176.600 0.084 0.000 1.048 84 K CA 1.798 58.102 56.287 0.029 0.000 0.928 84 K CB -0.410 32.074 32.500 -0.027 0.000 0.713 84 K HN 0.294 nan 8.250 nan 0.000 0.442 85 Q N -0.581 119.256 119.800 0.061 0.000 2.224 85 Q HA -0.180 4.160 4.340 0.000 0.000 0.203 85 Q C 1.936 178.044 176.000 0.180 0.000 0.970 85 Q CA 1.579 57.441 55.803 0.099 0.000 0.865 85 Q CB -0.113 28.649 28.738 0.039 0.000 0.922 85 Q HN 0.585 nan 8.270 nan 0.000 0.445 86 H N 0.135 119.251 119.070 0.077 0.000 2.333 86 H HA -0.009 4.547 4.556 0.000 0.000 0.302 86 H C 1.734 177.168 175.328 0.177 0.000 1.075 86 H CA 1.345 57.463 56.048 0.117 0.000 1.348 86 H CB -0.024 29.759 29.762 0.035 0.000 1.393 86 H HN 0.110 nan 8.280 nan 0.000 0.509 87 L N -0.855 120.447 121.223 0.131 0.000 2.046 87 L HA -0.168 4.172 4.340 0.000 0.000 0.208 87 L C 2.201 179.109 176.870 0.063 0.000 1.077 87 L CA 1.361 56.226 54.840 0.043 0.000 0.747 87 L CB -0.544 41.528 42.059 0.022 0.000 0.896 87 L HN 0.281 nan 8.230 nan 0.000 0.432 88 F N 1.109 121.054 119.950 -0.008 0.000 2.171 88 F HA -0.242 4.285 4.527 0.000 0.000 0.300 88 F C 2.601 178.375 175.800 -0.043 0.000 1.090 88 F CA 1.695 59.688 58.000 -0.012 0.000 1.293 88 F CB -0.159 38.834 39.000 -0.012 0.000 1.013 88 F HN -0.101 nan 8.300 nan 0.000 0.486 89 K N -0.832 119.577 120.400 0.015 0.000 2.152 89 K HA -0.226 4.094 4.320 0.000 0.000 0.206 89 K C 1.068 177.439 176.600 -0.380 0.000 1.048 89 K CA 1.597 57.788 56.287 -0.160 0.000 0.933 89 K CB -0.443 31.991 32.500 -0.110 0.000 0.721 89 K HN 0.381 nan 8.250 nan 0.000 0.447 90 Y N 2.045 122.182 120.300 -0.272 0.000 2.537 90 Y HA 0.084 4.634 4.550 0.000 0.000 0.303 90 Y C 0.077 175.788 175.900 -0.316 0.000 1.176 90 Y CA -0.578 57.382 58.100 -0.233 0.000 1.273 90 Y CB 0.011 38.334 38.460 -0.230 0.000 1.110 90 Y HN 0.093 nan 8.280 nan 0.000 0.518 94 H N 0.681 119.667 119.070 -0.141 0.000 2.491 94 H HA 0.155 4.711 4.556 0.000 0.000 0.290 94 H C 1.062 176.331 175.328 -0.099 0.000 1.050 94 H CA 0.453 56.456 56.048 -0.076 0.000 1.309 94 H CB 0.361 30.124 29.762 0.002 0.000 1.392 94 H HN 0.297 nan 8.280 nan 0.000 0.554 95 I N 1.799 122.332 120.570 -0.062 0.000 2.281 95 I HA 0.104 4.274 4.170 0.000 0.000 0.293 95 I C 0.886 176.895 176.117 -0.180 0.000 1.085 95 I CA -0.420 60.797 61.300 -0.137 0.000 1.257 95 I CB 1.066 38.931 38.000 -0.223 0.000 1.430 95 I HN 0.023 nan 8.210 nan 0.000 0.489 96 G N 6.021 114.746 108.800 -0.125 0.000 2.843 96 G HA2 0.352 4.312 3.960 0.000 0.000 0.275 96 G HA3 0.352 4.312 3.960 0.000 0.000 0.275 96 G C 0.273 175.048 174.900 -0.208 0.000 0.709 96 G CA -0.172 44.844 45.100 -0.140 0.000 2.089 96 G HN 0.714 nan 8.290 nan 0.000 0.571 97 A N 1.831 124.401 122.820 -0.416 0.000 2.331 97 A HA 0.766 5.086 4.320 0.000 0.000 0.320 97 A C -1.391 175.829 177.584 -0.608 0.000 1.138 97 A CA -0.704 51.132 52.037 -0.334 0.000 0.790 97 A CB 1.199 20.077 19.000 -0.204 0.000 1.206 97 A HN 0.460 nan 8.150 nan 0.000 0.470 98 Y N 2.187 122.462 120.300 -0.042 0.000 2.332 98 Y HA 0.582 5.132 4.550 0.000 0.000 0.326 98 Y C -0.308 175.554 175.900 -0.063 0.000 0.978 98 Y CA -0.436 57.612 58.100 -0.087 0.000 1.205 98 Y CB 1.694 40.102 38.460 -0.087 0.000 1.131 98 Y HN 0.550 nan 8.280 nan 0.000 0.462 99 L N 4.602 125.835 121.223 0.016 0.000 2.370 99 L HA 0.645 4.985 4.340 0.000 0.000 0.266 99 L C -0.729 176.168 176.870 0.044 0.000 1.002 99 L CA -0.931 53.933 54.840 0.041 0.000 0.818 99 L CB 2.717 44.789 42.059 0.023 0.000 1.325 99 L HN 0.525 nan 8.230 nan 0.000 0.418 100 I N 2.988 123.605 120.570 0.078 0.000 2.405 100 I HA 0.298 4.468 4.170 0.000 0.000 0.280 100 I C -0.580 175.609 176.117 0.120 0.000 1.027 100 I CA -0.525 60.827 61.300 0.087 0.000 1.161 100 I CB 1.982 40.028 38.000 0.077 0.000 1.300 100 I HN 0.247 nan 8.210 nan 0.000 0.463 101 V N 6.888 126.890 119.914 0.147 0.000 2.472 101 V HA 0.908 5.028 4.120 0.000 0.000 0.290 101 V C -0.055 176.145 176.094 0.177 0.000 1.037 101 V CA 0.082 62.483 62.300 0.169 0.000 0.908 101 V CB 1.452 33.374 31.823 0.165 0.000 0.985 101 V HN 0.818 nan 8.190 nan 0.000 0.454 102 A N 4.354 127.276 122.820 0.170 0.000 2.533 102 A HA 1.084 5.404 4.320 0.000 0.000 0.293 102 A C -0.043 177.650 177.584 0.182 0.000 1.228 102 A CA -0.227 51.892 52.037 0.137 0.000 0.689 102 A CB 1.464 20.524 19.000 0.100 0.000 1.303 102 A HN 2.386 nan 8.150 nan 0.000 0.444 103 G N -2.224 106.671 108.800 0.157 0.000 2.359 103 G HA2 0.586 4.546 3.960 0.000 0.000 0.314 103 G HA3 0.586 4.546 3.960 0.000 0.000 0.314 103 G C -0.901 174.098 174.900 0.165 0.000 1.364 103 G CA 0.224 45.433 45.100 0.181 0.000 0.978 103 G HN 2.128 nan 8.290 nan 0.000 0.615 104 V N -1.696 118.308 119.914 0.149 0.000 2.769 104 V HA 0.987 5.107 4.120 0.000 0.000 0.312 104 V C 0.261 176.444 176.094 0.150 0.000 1.058 104 V CA 0.551 62.928 62.300 0.128 0.000 0.952 104 V CB 1.717 33.577 31.823 0.062 0.000 1.019 104 V HN 1.464 nan 8.190 nan 0.000 0.445 105 D N 0.294 120.790 120.400 0.160 0.000 2.377 105 D HA 0.024 4.664 4.640 0.000 0.000 0.098 105 D C 1.309 177.681 176.300 0.119 0.000 1.462 105 D CA 1.217 55.298 54.000 0.134 0.000 1.354 105 D CB -0.645 40.236 40.800 0.134 0.000 2.416 105 D HN 1.320 nan 8.370 nan 0.000 0.206 106 T N -1.509 113.129 114.554 0.140 0.000 6.722 106 T HA 0.075 4.425 4.350 0.000 0.000 0.303 106 T C 1.204 175.999 174.700 0.158 0.000 1.009 106 T CA 2.416 64.613 62.100 0.161 0.000 2.214 106 T CB -1.977 67.005 68.868 0.190 0.000 2.561 106 T HN 1.816 nan 8.240 nan 0.000 1.145 107 G N -0.343 108.512 108.800 0.091 0.000 2.352 107 G HA2 0.363 4.323 3.960 0.000 0.000 0.324 107 G HA3 0.363 4.323 3.960 0.000 0.000 0.324 107 G C -0.410 174.346 174.900 -0.241 0.000 1.249 107 G CA -0.025 45.020 45.100 -0.092 0.000 1.053 107 G HN 1.882 nan 8.290 nan 0.000 0.492 108 S N -0.112 115.331 115.700 -0.429 0.000 2.525 108 S HA 0.834 5.304 4.470 0.000 0.000 0.290 108 S C -0.420 173.749 174.600 -0.718 0.000 1.152 108 S CA -0.451 57.516 58.200 -0.389 0.000 1.072 108 S CB 1.493 64.537 63.200 -0.260 0.000 1.027 108 S HN 0.943 nan 8.310 nan 0.000 0.500 109 H N 1.260 120.251 119.070 -0.133 0.000 2.821 109 H HA 0.647 5.203 4.556 0.000 0.000 0.373 109 H C -1.501 173.572 175.328 -0.424 0.000 1.165 109 H CA -0.807 55.046 56.048 -0.324 0.000 1.154 109 H CB 1.843 31.440 29.762 -0.275 0.000 1.765 109 H HN 0.569 nan 8.280 nan 0.000 0.549 110 L N 2.711 123.556 121.223 -0.631 0.000 2.482 110 L HA 0.449 4.789 4.340 0.000 0.000 0.269 110 L C -1.941 174.530 176.870 -0.665 0.000 0.967 110 L CA -0.314 54.245 54.840 -0.468 0.000 0.851 110 L CB 0.708 42.620 42.059 -0.245 0.000 1.242 110 L HN 0.363 nan 8.230 nan 0.000 0.404 111 F N 1.360 121.323 119.950 0.021 0.000 2.664 111 F HA 0.863 5.390 4.527 0.000 0.000 0.329 111 F C 0.060 175.863 175.800 0.005 0.000 1.090 111 F CA -0.597 57.404 58.000 0.001 0.000 0.978 111 F CB 2.347 41.349 39.000 0.005 0.000 1.378 111 F HN 0.441 nan 8.300 nan 0.000 0.495 112 S N 0.466 116.314 115.700 0.247 0.000 2.548 112 S HA 0.867 5.337 4.470 0.000 0.000 0.276 112 S C -1.350 173.317 174.600 0.111 0.000 1.129 112 S CA -0.677 57.596 58.200 0.121 0.000 0.931 112 S CB 1.514 64.758 63.200 0.073 0.000 1.068 112 S HN 0.489 nan 8.310 nan 0.000 0.480 113 I N 3.004 123.595 120.570 0.035 0.000 2.498 113 I HA 0.445 4.615 4.170 0.000 0.000 0.290 113 I C -0.130 175.964 176.117 -0.039 0.000 1.032 113 I CA -0.689 60.640 61.300 0.048 0.000 1.073 113 I CB 1.760 39.769 38.000 0.016 0.000 1.251 113 I HN 0.658 nan 8.210 nan 0.000 0.426 114 H N 3.599 122.708 119.070 0.066 0.000 2.502 114 H HA 0.320 4.876 4.556 0.000 0.000 0.338 114 H C 0.804 176.062 175.328 -0.116 0.000 1.155 114 H CA -0.407 55.693 56.048 0.085 0.000 1.237 114 H CB 2.089 31.972 29.762 0.202 0.000 1.534 114 H HN 0.809 nan 8.280 nan 0.000 0.523 115 A N 1.872 124.463 122.820 -0.381 0.000 1.997 115 A HA -0.237 4.083 4.320 0.000 0.000 0.221 115 A C 1.619 179.062 177.584 -0.235 0.000 1.172 115 A CA 1.559 53.316 52.037 -0.467 0.000 0.645 115 A CB -0.584 17.967 19.000 -0.748 0.000 0.813 115 A HN 0.711 nan 8.150 nan 0.000 0.454 116 H N -1.898 117.169 119.070 -0.006 0.000 2.548 116 H HA 0.178 4.734 4.556 0.000 0.000 0.268 116 H C 1.776 177.180 175.328 0.125 0.000 0.975 116 H CA 1.075 57.135 56.048 0.019 0.000 1.195 116 H CB 0.274 30.060 29.762 0.041 0.000 1.397 116 H HN 0.663 nan 8.280 nan 0.000 0.572 117 G N 0.697 109.630 108.800 0.222 0.000 2.211 117 G HA2 -0.269 3.691 3.960 0.000 0.000 0.201 117 G HA3 -0.269 3.691 3.960 0.000 0.000 0.201 117 G C 0.496 175.484 174.900 0.147 0.000 0.997 117 G CA 0.314 45.543 45.100 0.215 0.000 0.652 117 G HN 0.508 nan 8.290 nan 0.000 0.500 118 S N 0.584 116.379 115.700 0.157 0.000 2.580 118 S HA 0.702 5.172 4.470 0.000 0.000 0.274 118 S C 0.223 174.896 174.600 0.121 0.000 1.329 118 S CA 0.765 59.014 58.200 0.081 0.000 1.036 118 S CB 1.759 64.977 63.200 0.029 0.000 0.919 118 S HN 1.497 nan 8.310 nan 0.000 0.515 119 T N -0.347 114.239 114.554 0.054 0.000 2.908 119 T HA 0.690 5.040 4.350 0.000 0.000 0.290 119 T C -1.317 173.426 174.700 0.071 0.000 1.034 119 T CA -0.883 61.257 62.100 0.067 0.000 1.010 119 T CB 1.625 70.462 68.868 -0.052 0.000 1.068 119 T HN 0.617 nan 8.240 nan 0.000 0.481 120 D N -0.102 120.375 120.400 0.129 0.000 2.493 120 D HA 0.688 5.328 4.640 0.000 0.000 0.239 120 D C -1.181 175.232 176.300 0.188 0.000 1.049 120 D CA -0.434 53.633 54.000 0.111 0.000 1.008 120 D CB 2.551 43.411 40.800 0.100 0.000 1.398 120 D HN 0.542 nan 8.370 nan 0.000 0.513 121 V N -0.724 119.253 119.914 0.104 0.000 2.932 121 V HA 0.863 4.983 4.120 0.000 0.000 0.307 121 V C -0.697 175.305 176.094 -0.154 0.000 1.147 121 V CA 0.086 62.431 62.300 0.076 0.000 0.951 121 V CB 1.589 33.524 31.823 0.187 0.000 1.031 121 V HN 0.764 nan 8.190 nan 0.000 0.426 122 G N 3.815 112.429 108.800 -0.310 0.000 2.430 122 G HA2 0.301 4.261 3.960 0.000 0.000 0.300 122 G HA3 0.301 4.261 3.960 0.000 0.000 0.300 122 G C -0.958 173.597 174.900 -0.574 0.000 1.330 122 G CA 0.005 44.812 45.100 -0.488 0.000 0.813 122 G HN 0.702 nan 8.290 nan 0.000 0.487 123 Y N -0.400 119.743 120.300 -0.261 0.000 2.517 123 Y HA 0.297 4.847 4.550 0.000 0.000 0.281 123 Y C 0.626 176.471 175.900 -0.092 0.000 1.125 123 Y CA 0.785 58.793 58.100 -0.154 0.000 1.283 123 Y CB 0.303 38.641 38.460 -0.204 0.000 1.042 123 Y HN 0.542 nan 8.280 nan 0.000 0.547 124 Y N -1.798 118.326 120.300 -0.294 0.000 2.482 124 Y HA 0.723 5.273 4.550 0.000 0.000 0.334 124 Y C -1.811 174.013 175.900 -0.126 0.000 1.091 124 Y CA -2.712 55.273 58.100 -0.193 0.000 1.027 124 Y CB 0.551 38.842 38.460 -0.281 0.000 1.306 124 Y HN -0.190 nan 8.280 nan 0.000 0.446 125 L N 2.832 124.034 121.223 -0.033 0.000 2.479 125 L HA 0.927 5.267 4.340 0.000 0.000 0.255 125 L C -0.781 176.105 176.870 0.027 0.000 1.026 125 L CA -1.092 53.710 54.840 -0.064 0.000 0.842 125 L CB 2.730 44.753 42.059 -0.060 0.000 1.444 125 L HN 0.901 nan 8.230 nan 0.000 0.409 126 S N 0.555 116.267 115.700 0.021 0.000 2.537 126 S HA 0.895 5.365 4.470 0.000 0.000 0.270 126 S C -1.367 173.244 174.600 0.019 0.000 1.142 126 S CA -0.739 57.483 58.200 0.037 0.000 0.870 126 S CB 1.943 65.176 63.200 0.055 0.000 1.112 126 S HN 0.574 nan 8.310 nan 0.000 0.466 127 L N 0.936 122.166 121.223 0.012 0.000 2.403 127 L HA 0.914 5.254 4.340 0.000 0.000 0.253 127 L C 0.475 177.334 176.870 -0.019 0.000 1.045 127 L CA -0.113 54.718 54.840 -0.016 0.000 0.845 127 L CB 2.048 44.094 42.059 -0.021 0.000 1.447 127 L HN 1.436 nan 8.230 nan 0.000 0.411 128 G N 0.082 108.843 108.800 -0.066 0.000 2.498 128 G HA2 -0.165 3.795 3.960 0.000 0.000 0.651 128 G HA3 -0.165 3.795 3.960 0.000 0.000 0.651 128 G C 0.348 175.213 174.900 -0.059 0.000 1.284 128 G CA -0.052 45.014 45.100 -0.056 0.000 0.950 128 G HN 0.874 nan 8.290 nan 0.000 0.511 129 S N -1.118 114.558 115.700 -0.041 0.000 2.428 129 S HA 0.166 4.636 4.470 0.000 0.000 0.230 129 S C 2.286 176.878 174.600 -0.014 0.000 1.014 129 S CA 1.851 60.032 58.200 -0.030 0.000 0.957 129 S CB -0.032 63.156 63.200 -0.019 0.000 0.784 129 S HN 2.096 nan 8.310 nan 0.000 0.499 130 G N 0.904 109.699 108.800 -0.008 0.000 2.920 130 G HA2 0.071 4.031 3.960 0.000 0.000 0.208 130 G HA3 0.071 4.031 3.960 0.000 0.000 0.208 130 G C 1.152 176.059 174.900 0.011 0.000 1.159 130 G CA 0.449 45.551 45.100 0.003 0.000 0.784 130 G HN 0.501 nan 8.290 nan 0.000 0.535 131 S N 0.441 116.143 115.700 0.002 0.000 2.422 131 S HA -0.263 4.207 4.470 0.000 0.000 0.248 131 S C 2.360 176.975 174.600 0.026 0.000 1.069 131 S CA 1.851 60.057 58.200 0.009 0.000 1.214 131 S CB -0.283 62.913 63.200 -0.008 0.000 1.122 131 S HN 0.184 nan 8.310 nan 0.000 0.432 132 L N 1.639 122.875 121.223 0.022 0.000 2.083 132 L HA 0.021 4.361 4.340 0.000 0.000 0.209 132 L C 2.787 179.681 176.870 0.041 0.000 1.083 132 L CA 1.877 56.735 54.840 0.031 0.000 0.752 132 L CB -1.298 40.775 42.059 0.024 0.000 0.899 132 L HN 0.455 nan 8.230 nan 0.000 0.433 133 A N -0.545 122.300 122.820 0.041 0.000 1.883 133 A HA -0.188 4.132 4.320 0.000 0.000 0.217 133 A C 2.517 180.139 177.584 0.062 0.000 1.186 133 A CA 2.033 54.101 52.037 0.053 0.000 0.624 133 A CB -1.047 17.986 19.000 0.056 0.000 0.822 133 A HN 0.391 nan 8.150 nan 0.000 0.444 134 A N -0.986 121.870 122.820 0.061 0.000 1.851 134 A HA -0.173 4.147 4.320 0.000 0.000 0.216 134 A C 2.196 179.835 177.584 0.091 0.000 1.195 134 A CA 2.546 54.628 52.037 0.076 0.000 0.622 134 A CB -0.642 18.400 19.000 0.069 0.000 0.831 134 A HN 0.595 nan 8.150 nan 0.000 0.444 135 M N 0.466 120.119 119.600 0.089 0.000 2.143 135 M HA -0.159 4.321 4.480 0.000 0.000 0.258 135 M C 2.053 178.414 176.300 0.100 0.000 1.071 135 M CA 1.686 57.055 55.300 0.114 0.000 1.088 135 M CB -0.807 31.845 32.600 0.086 0.000 1.360 135 M HN 0.429 nan 8.290 nan 0.000 0.404 136 A N -1.185 121.675 122.820 0.066 0.000 1.908 136 A HA -0.116 4.204 4.320 0.000 0.000 0.218 136 A C 2.171 179.758 177.584 0.005 0.000 1.181 136 A CA 2.115 54.175 52.037 0.038 0.000 0.627 136 A CB -1.172 17.849 19.000 0.035 0.000 0.818 136 A HN 0.400 nan 8.150 nan 0.000 0.445 137 V N 0.027 119.958 119.914 0.028 0.000 2.379 137 V HA -0.201 3.920 4.120 0.000 0.000 0.245 137 V C 2.523 178.615 176.094 -0.005 0.000 1.044 137 V CA 1.709 64.014 62.300 0.007 0.000 1.036 137 V CB -0.771 31.118 31.823 0.110 0.000 0.664 137 V HN 0.551 nan 8.190 nan 0.000 0.453 138 L N -0.449 120.817 121.223 0.072 0.000 2.056 138 L HA -0.108 4.232 4.340 0.000 0.000 0.207 138 L C 2.578 179.424 176.870 -0.040 0.000 1.078 138 L CA 1.307 56.186 54.840 0.065 0.000 0.749 138 L CB -0.659 41.538 42.059 0.231 0.000 0.901 138 L HN 0.278 nan 8.230 nan 0.000 0.433 139 E N -0.211 120.023 120.200 0.057 0.000 2.409 139 E HA -0.088 4.262 4.350 0.000 0.000 0.198 139 E C 2.043 178.626 176.600 -0.028 0.000 1.024 139 E CA 0.636 57.077 56.400 0.068 0.000 0.861 139 E CB 0.149 29.918 29.700 0.114 0.000 0.788 139 E HN 0.365 nan 8.360 nan 0.000 0.521 140 S N -0.709 114.900 115.700 -0.153 0.000 2.502 140 S HA 0.050 4.520 4.470 0.000 0.000 0.215 140 S C 1.039 175.395 174.600 -0.407 0.000 1.009 140 S CA -0.038 57.965 58.200 -0.328 0.000 0.908 140 S CB 0.323 63.204 63.200 -0.532 0.000 0.801 140 S HN 0.305 nan 8.310 nan 0.000 0.505 141 H N -2.313 116.768 119.070 0.018 0.000 3.440 141 H HA 0.211 4.767 4.556 0.000 0.000 0.259 141 H C -0.203 175.101 175.328 -0.040 0.000 1.120 141 H CA -0.816 55.226 56.048 -0.009 0.000 1.191 141 H CB -0.183 29.579 29.762 -0.000 0.000 1.537 141 H HN 0.352 nan 8.280 nan 0.000 0.547 142 W N 4.843 126.056 121.300 -0.146 0.000 2.210 142 W HA 0.258 4.919 4.660 0.000 0.000 0.330 142 W C 0.201 176.621 176.519 -0.166 0.000 1.334 142 W CA 0.228 57.422 57.345 -0.251 0.000 1.227 142 W CB 0.543 29.582 29.460 -0.702 0.000 1.178 142 W HN 0.030 nan 8.180 nan 0.000 0.560 143 K N 4.043 123.726 120.400 -1.194 0.000 2.512 143 K HA 0.420 4.741 4.320 0.000 0.000 0.263 143 K C -1.241 174.342 176.600 -1.695 0.000 0.966 143 K CA -1.140 54.508 56.287 -1.066 0.000 0.851 143 K CB 1.611 33.811 32.500 -0.501 0.000 1.395 143 K HN 0.524 nan 8.250 nan 0.000 0.440 144 Q N 1.090 120.213 119.800 -1.130 0.000 2.352 144 Q HA 0.046 4.386 4.340 0.000 0.000 0.260 144 Q C -0.853 174.883 176.000 -0.441 0.000 0.976 144 Q CA 0.787 56.136 55.803 -0.756 0.000 0.881 144 Q CB 0.425 28.958 28.738 -0.342 0.000 1.235 144 Q HN 0.659 nan 8.270 nan 0.000 0.419 145 D N 2.143 122.376 120.400 -0.278 0.000 2.778 145 D HA -0.187 4.454 4.640 0.000 0.000 0.246 145 D C -1.021 175.203 176.300 -0.128 0.000 1.107 145 D CA 0.552 54.465 54.000 -0.144 0.000 0.732 145 D CB -0.967 39.762 40.800 -0.119 0.000 1.055 145 D HN 0.462 nan 8.370 nan 0.000 0.429 146 L N 0.319 121.486 121.223 -0.093 0.000 2.439 146 L HA 0.344 4.684 4.340 0.000 0.000 0.261 146 L C 1.760 178.677 176.870 0.080 0.000 1.153 146 L CA -0.203 54.605 54.840 -0.053 0.000 0.808 146 L CB 1.055 43.086 42.059 -0.047 0.000 1.126 146 L HN 0.171 nan 8.230 nan 0.000 0.460 147 T N -2.278 112.286 114.554 0.017 0.000 2.881 147 T HA 0.167 4.517 4.350 0.000 0.000 0.278 147 T C 0.903 175.525 174.700 -0.131 0.000 0.982 147 T CA -0.664 61.458 62.100 0.037 0.000 0.989 147 T CB 1.245 70.099 68.868 -0.024 0.000 1.058 147 T HN 0.692 nan 8.240 nan 0.000 0.529 148 K N 0.193 120.424 120.400 -0.281 0.000 2.103 148 K HA -0.195 4.125 4.320 0.000 0.000 0.207 148 K C 1.735 178.016 176.600 -0.532 0.000 1.048 148 K CA 1.858 57.602 56.287 -0.905 0.000 0.930 148 K CB -0.151 32.023 32.500 -0.544 0.000 0.716 148 K HN 0.672 nan 8.250 nan 0.000 0.444 149 E N 0.717 120.755 120.200 -0.270 0.000 2.112 149 E HA -0.106 4.244 4.350 0.000 0.000 0.190 149 E C 1.755 178.269 176.600 -0.144 0.000 0.979 149 E CA 1.291 57.585 56.400 -0.176 0.000 0.814 149 E CB 0.085 29.723 29.700 -0.104 0.000 0.762 149 E HN 0.417 nan 8.360 nan 0.000 0.460 150 E N 0.535 120.656 120.200 -0.132 0.000 2.072 150 E HA -0.141 4.209 4.350 0.000 0.000 0.191 150 E C 2.088 178.637 176.600 -0.086 0.000 0.985 150 E CA 0.944 57.286 56.400 -0.096 0.000 0.801 150 E CB -0.185 29.461 29.700 -0.091 0.000 0.750 150 E HN 0.251 nan 8.360 nan 0.000 0.452 151 A N 1.668 124.414 122.820 -0.124 0.000 1.877 151 A HA -0.184 4.136 4.320 0.000 0.000 0.216 151 A C 2.225 179.761 177.584 -0.081 0.000 1.186 151 A CA 1.155 53.152 52.037 -0.066 0.000 0.620 151 A CB -0.660 18.276 19.000 -0.106 0.000 0.822 151 A HN 0.137 nan 8.150 nan 0.000 0.443 152 I N -0.909 119.556 120.570 -0.176 0.000 2.226 152 I HA -0.236 3.934 4.170 0.000 0.000 0.245 152 I C 2.609 178.702 176.117 -0.040 0.000 1.100 152 I CA 1.359 62.566 61.300 -0.156 0.000 1.374 152 I CB -0.411 37.440 38.000 -0.248 0.000 1.057 152 I HN 0.259 nan 8.210 nan 0.000 0.413 153 K N 1.075 121.464 120.400 -0.018 0.000 1.985 153 K HA -0.201 4.119 4.320 0.000 0.000 0.210 153 K C 2.174 178.800 176.600 0.044 0.000 1.047 153 K CA 1.533 57.837 56.287 0.028 0.000 0.932 153 K CB -0.687 31.809 32.500 -0.007 0.000 0.716 153 K HN 0.117 nan 8.250 nan 0.000 0.439 154 L N 1.169 122.414 121.223 0.037 0.000 1.971 154 L HA -0.199 4.141 4.340 0.000 0.000 0.215 154 L C 2.299 179.231 176.870 0.104 0.000 1.072 154 L CA 2.492 57.383 54.840 0.086 0.000 0.758 154 L CB -1.129 40.995 42.059 0.109 0.000 0.889 154 L HN 0.233 nan 8.230 nan 0.000 0.433 155 A N -1.625 121.247 122.820 0.087 0.000 1.873 155 A HA -0.291 4.029 4.320 0.000 0.000 0.218 155 A C 2.543 180.174 177.584 0.078 0.000 1.193 155 A CA 2.398 54.485 52.037 0.083 0.000 0.629 155 A CB -1.392 17.637 19.000 0.048 0.000 0.826 155 A HN 0.573 nan 8.150 nan 0.000 0.447 156 S N -0.494 115.255 115.700 0.081 0.000 2.370 156 S HA -0.204 4.266 4.470 0.000 0.000 0.226 156 S C 1.692 176.354 174.600 0.103 0.000 1.033 156 S CA 1.845 60.115 58.200 0.116 0.000 1.011 156 S CB -0.562 62.758 63.200 0.201 0.000 0.852 156 S HN 0.580 nan 8.310 nan 0.000 0.457 157 D N 1.331 121.795 120.400 0.107 0.000 2.097 157 D HA 0.037 4.677 4.640 0.000 0.000 0.197 157 D C 2.267 178.640 176.300 0.121 0.000 0.984 157 D CA 1.287 55.361 54.000 0.122 0.000 0.826 157 D CB -0.781 40.095 40.800 0.127 0.000 0.973 157 D HN 0.463 nan 8.370 nan 0.000 0.460 158 A N 1.084 123.974 122.820 0.117 0.000 1.948 158 A HA -0.183 4.137 4.320 0.000 0.000 0.220 158 A C 2.139 179.767 177.584 0.073 0.000 1.177 158 A CA 1.023 53.124 52.037 0.107 0.000 0.636 158 A CB -0.547 18.522 19.000 0.115 0.000 0.815 158 A HN 0.141 nan 8.150 nan 0.000 0.449 159 I N -0.068 120.534 120.570 0.054 0.000 2.252 159 I HA -0.221 3.950 4.170 0.000 0.000 0.245 159 I C 2.581 178.671 176.117 -0.045 0.000 1.102 159 I CA 1.305 62.611 61.300 0.009 0.000 1.385 159 I CB -1.583 36.421 38.000 0.007 0.000 1.064 159 I HN 0.487 nan 8.210 nan 0.000 0.414 160 Q N 0.539 120.326 119.800 -0.021 0.000 2.084 160 Q HA -0.157 4.183 4.340 0.000 0.000 0.202 160 Q C 2.393 178.387 176.000 -0.010 0.000 0.978 160 Q CA 1.762 57.511 55.803 -0.089 0.000 0.844 160 Q CB -0.229 28.590 28.738 0.136 0.000 0.898 160 Q HN 0.521 nan 8.270 nan 0.000 0.426 161 A N 1.021 123.907 122.820 0.109 0.000 1.986 161 A HA -0.179 4.141 4.320 0.000 0.000 0.220 161 A C 2.198 179.832 177.584 0.085 0.000 1.171 161 A CA 1.882 54.006 52.037 0.145 0.000 0.640 161 A CB -0.997 18.073 19.000 0.117 0.000 0.811 161 A HN 0.497 nan 8.150 nan 0.000 0.451 162 G N -0.390 108.415 108.800 0.008 0.000 2.417 162 G HA2 0.001 3.961 3.960 0.000 0.000 0.212 162 G HA3 0.001 3.961 3.960 0.000 0.000 0.212 162 G C 1.438 176.287 174.900 -0.086 0.000 1.187 162 G CA 0.841 45.929 45.100 -0.020 0.000 0.804 162 G HN 0.388 nan 8.290 nan 0.000 0.534 163 I N 0.083 120.508 120.570 -0.240 0.000 2.091 163 I HA -0.284 3.886 4.170 0.000 0.000 0.240 163 I C 2.651 178.593 176.117 -0.292 0.000 1.046 163 I CA 1.806 62.856 61.300 -0.417 0.000 1.306 163 I CB -0.347 37.131 38.000 -0.870 0.000 1.018 163 I HN 0.383 nan 8.210 nan 0.000 0.404 164 W N 0.341 121.653 121.300 0.020 0.000 2.380 164 W HA -0.151 4.509 4.660 0.000 0.000 0.317 164 W C 2.484 179.013 176.519 0.017 0.000 1.196 164 W CA 1.124 58.480 57.345 0.017 0.000 1.307 164 W CB -0.797 28.674 29.460 0.017 0.000 1.157 164 W HN 0.077 nan 8.180 nan 0.000 0.483 165 N N -0.718 118.127 118.700 0.243 0.000 2.416 165 N HA -0.080 4.660 4.740 0.000 0.000 0.177 165 N C -0.161 175.400 175.510 0.085 0.000 1.036 165 N CA 0.546 53.683 53.050 0.145 0.000 0.901 165 N CB -0.024 38.538 38.487 0.124 0.000 0.976 165 N HN -0.049 nan 8.380 nan 0.000 0.444 166 D N -0.040 120.394 120.400 0.057 0.000 2.256 166 D HA 0.184 4.824 4.640 0.000 0.000 0.240 166 D C 0.687 177.000 176.300 0.022 0.000 1.062 166 D CA -0.379 53.639 54.000 0.030 0.000 0.832 166 D CB 1.249 42.055 40.800 0.011 0.000 1.135 166 D HN -0.078 nan 8.370 nan 0.000 0.484 167 L N 2.811 124.049 121.223 0.025 0.000 2.291 167 L HA 0.110 4.450 4.340 0.000 0.000 0.214 167 L C 2.080 178.956 176.870 0.009 0.000 1.120 167 L CA 0.920 55.773 54.840 0.022 0.000 0.799 167 L CB -0.024 42.050 42.059 0.024 0.000 0.925 167 L HN 0.578 nan 8.230 nan 0.000 0.446 168 G N -1.345 107.458 108.800 0.004 0.000 2.985 168 G HA2 0.044 4.004 3.960 0.000 0.000 0.209 168 G HA3 0.044 4.004 3.960 0.000 0.000 0.209 168 G C 0.465 175.359 174.900 -0.011 0.000 1.165 168 G CA 0.021 45.121 45.100 -0.001 0.000 0.776 168 G HN 0.252 nan 8.290 nan 0.000 0.541 169 S N -1.390 114.296 115.700 -0.023 0.000 2.638 169 S HA 0.887 5.357 4.470 0.000 0.000 0.302 169 S C 0.136 174.687 174.600 -0.082 0.000 1.096 169 S CA -0.025 58.146 58.200 -0.048 0.000 0.953 169 S CB 2.323 65.490 63.200 -0.056 0.000 1.107 169 S HN 0.797 nan 8.310 nan 0.000 0.503 170 G N -0.275 108.455 108.800 -0.118 0.000 2.333 170 G HA2 0.488 4.448 3.960 0.000 0.000 0.288 170 G HA3 0.488 4.448 3.960 0.000 0.000 0.288 170 G C -0.310 174.494 174.900 -0.160 0.000 1.286 170 G CA 0.246 45.242 45.100 -0.173 0.000 0.865 170 G HN 1.139 nan 8.290 nan 0.000 0.506 171 S N -1.004 114.600 115.700 -0.161 0.000 4.156 171 S HA -0.239 4.231 4.470 0.000 0.000 0.617 171 S C 0.697 175.217 174.600 -0.135 0.000 1.870 171 S CA 1.638 59.772 58.200 -0.111 0.000 4.248 171 S CB -1.543 61.620 63.200 -0.061 0.000 0.203 171 S HN 1.201 nan 8.310 nan 0.000 0.460 172 N N 0.159 118.802 118.700 -0.096 0.000 2.741 172 N HA 0.685 5.425 4.740 0.000 0.000 0.310 172 N C -1.468 173.999 175.510 -0.072 0.000 1.295 172 N CA -0.744 52.258 53.050 -0.081 0.000 0.893 172 N CB 1.210 39.669 38.487 -0.047 0.000 1.247 172 N HN 0.320 nan 8.380 nan 0.000 0.596 173 V N 0.779 120.671 119.914 -0.037 0.000 2.487 173 V HA 0.342 4.462 4.120 0.000 0.000 0.298 173 V C -1.130 174.990 176.094 0.042 0.000 1.028 173 V CA -0.685 61.619 62.300 0.007 0.000 0.860 173 V CB 1.461 33.313 31.823 0.049 0.000 0.991 173 V HN 0.579 nan 8.190 nan 0.000 0.427 174 D N 3.129 123.544 120.400 0.026 0.000 2.192 174 D HA 0.693 5.333 4.640 0.000 0.000 0.246 174 D C -0.587 175.707 176.300 -0.009 0.000 1.042 174 D CA -0.052 53.948 54.000 0.000 0.000 0.847 174 D CB 2.414 43.234 40.800 0.033 0.000 1.186 174 D HN 0.283 nan 8.370 nan 0.000 0.461 175 V N 0.832 120.690 119.914 -0.093 0.000 2.914 175 V HA 0.556 4.676 4.120 0.000 0.000 0.314 175 V C -0.564 175.430 176.094 -0.167 0.000 1.084 175 V CA -0.819 61.388 62.300 -0.155 0.000 0.963 175 V CB 2.529 34.134 31.823 -0.364 0.000 1.025 175 V HN 0.741 nan 8.190 nan 0.000 0.432 176 C N 3.443 122.649 119.300 -0.157 0.000 2.505 176 C HA 0.746 5.206 4.460 0.000 0.000 0.342 176 C C -0.777 174.090 174.990 -0.205 0.000 1.121 176 C CA -0.210 58.665 59.018 -0.238 0.000 1.306 176 C CB 0.378 27.911 27.740 -0.345 0.000 1.897 176 C HN 0.724 nan 8.230 nan 0.000 0.446 177 V N 7.634 127.424 119.914 -0.207 0.000 2.427 177 V HA 0.546 4.666 4.120 0.000 0.000 0.286 177 V C 0.052 176.117 176.094 -0.047 0.000 1.034 177 V CA -0.207 62.034 62.300 -0.098 0.000 0.893 177 V CB 1.540 33.289 31.823 -0.123 0.000 0.982 177 V HN 0.900 nan 8.190 nan 0.000 0.452 178 M N 4.267 123.909 119.600 0.069 0.000 2.006 178 M HA 0.425 4.905 4.480 0.000 0.000 0.314 178 M C -0.400 175.979 176.300 0.133 0.000 0.926 178 M CA -0.039 55.309 55.300 0.080 0.000 0.906 178 M CB 1.485 34.134 32.600 0.082 0.000 1.422 178 M HN 0.679 nan 8.290 nan 0.000 0.397 179 E N 2.826 123.106 120.200 0.133 0.000 2.197 179 E HA 0.287 4.637 4.350 0.000 0.000 0.281 179 E C 0.894 177.516 176.600 0.036 0.000 0.995 179 E CA -0.471 56.003 56.400 0.123 0.000 0.808 179 E CB 1.124 30.941 29.700 0.195 0.000 1.093 179 E HN 0.639 nan 8.360 nan 0.000 0.394 180 I N 3.534 124.086 120.570 -0.031 0.000 2.191 180 I HA -0.318 3.852 4.170 0.000 0.000 0.248 180 I C 1.633 177.757 176.117 0.011 0.000 1.061 180 I CA 2.290 63.574 61.300 -0.026 0.000 1.329 180 I CB -0.886 37.078 38.000 -0.060 0.000 1.024 180 I HN 0.762 nan 8.210 nan 0.000 0.423 181 G N 0.094 108.907 108.800 0.020 0.000 2.833 181 G HA2 0.030 3.990 3.960 0.000 0.000 0.210 181 G HA3 0.030 3.990 3.960 0.000 0.000 0.210 181 G C 0.983 175.906 174.900 0.037 0.000 1.139 181 G CA -0.174 44.943 45.100 0.028 0.000 0.771 181 G HN 0.297 nan 8.290 nan 0.000 0.535 182 K N 0.255 120.682 120.400 0.045 0.000 2.502 182 K HA 0.391 4.711 4.320 0.000 0.000 0.252 182 K C -1.157 175.475 176.600 0.053 0.000 1.043 182 K CA -0.904 55.410 56.287 0.046 0.000 0.999 182 K CB 0.620 33.146 32.500 0.044 0.000 1.343 182 K HN -0.171 nan 8.250 nan 0.000 0.513 183 D N 0.590 121.020 120.400 0.051 0.000 2.302 183 D HA 0.227 4.867 4.640 0.000 0.000 0.248 183 D C -0.526 175.805 176.300 0.052 0.000 1.094 183 D CA -0.032 54.006 54.000 0.063 0.000 0.897 183 D CB 1.164 42.001 40.800 0.060 0.000 1.200 183 D HN 0.532 nan 8.370 nan 0.000 0.429 184 A N 2.249 125.109 122.820 0.067 0.000 2.477 184 A HA 0.298 4.618 4.320 0.000 0.000 0.246 184 A C 0.161 177.708 177.584 -0.062 0.000 1.078 184 A CA -0.261 51.774 52.037 -0.004 0.000 0.770 184 A CB -0.019 18.988 19.000 0.011 0.000 1.011 184 A HN 0.581 nan 8.150 nan 0.000 0.494 185 E N 1.972 122.098 120.200 -0.124 0.000 2.129 185 E HA 0.408 4.758 4.350 0.000 0.000 0.268 185 E C -1.416 175.066 176.600 -0.196 0.000 0.900 185 E CA -0.641 55.689 56.400 -0.117 0.000 0.755 185 E CB 1.095 30.746 29.700 -0.082 0.000 1.117 185 E HN 0.539 nan 8.360 nan 0.000 0.410 186 Y N 4.958 125.044 120.300 -0.356 0.000 2.365 186 Y HA 0.363 4.913 4.550 0.000 0.000 0.340 186 Y C -1.230 174.547 175.900 -0.205 0.000 1.016 186 Y CA -0.776 57.072 58.100 -0.421 0.000 1.196 186 Y CB 0.414 38.614 38.460 -0.434 0.000 1.167 186 Y HN 0.611 nan 8.280 nan 0.000 0.509 190 N N 2.859 121.491 118.700 -0.113 0.000 2.738 190 N HA -0.266 4.474 4.740 0.000 0.000 0.249 190 N C 0.060 175.561 175.510 -0.014 0.000 1.047 190 N CA 1.237 54.258 53.050 -0.048 0.000 0.707 190 N CB -1.540 36.918 38.487 -0.048 0.000 0.937 190 N HN 0.723 nan 8.380 nan 0.000 0.545 191 Y N -0.110 120.114 120.300 -0.127 0.000 2.207 191 Y HA -0.027 4.523 4.550 0.000 0.000 0.287 191 Y C 0.564 176.422 175.900 -0.069 0.000 1.156 191 Y CA 1.204 59.240 58.100 -0.106 0.000 1.182 191 Y CB 0.305 38.701 38.460 -0.107 0.000 0.979 191 Y HN 0.291 nan 8.280 nan 0.000 0.521 192 L N 0.649 121.787 121.223 -0.140 0.000 2.386 192 L HA 0.341 4.681 4.340 0.000 0.000 0.271 192 L C -0.619 176.196 176.870 -0.091 0.000 0.993 192 L CA -0.628 54.098 54.840 -0.190 0.000 0.819 192 L CB 2.199 44.173 42.059 -0.142 0.000 1.294 192 L HN -0.015 nan 8.230 nan 0.000 0.414 193 T N -1.863 112.645 114.554 -0.077 0.000 3.410 193 T HA 0.307 4.657 4.350 0.000 0.000 0.328 193 T C -1.928 172.769 174.700 -0.005 0.000 1.567 193 T CA -1.072 61.004 62.100 -0.041 0.000 1.626 193 T CB 0.624 69.470 68.868 -0.037 0.000 0.939 193 T HN 0.424 nan 8.240 nan 0.000 0.656 194 P HA 0.264 nan 4.420 nan 0.000 0.256 194 P C -0.357 177.052 177.300 0.181 0.000 1.384 194 P CA -0.191 62.987 63.100 0.130 0.000 0.879 194 P CB 0.162 32.009 31.700 0.245 0.000 1.403 195 N N 0.291 119.042 118.700 0.086 0.000 2.646 195 N HA 0.126 4.866 4.740 0.000 0.000 0.303 195 N C -0.621 174.922 175.510 0.055 0.000 1.921 195 N CA -0.165 52.942 53.050 0.094 0.000 0.872 195 N CB 1.674 40.190 38.487 0.049 0.000 1.327 195 N HN -0.085 nan 8.380 nan 0.000 0.492 196 V N 0.987 120.930 119.914 0.048 0.000 2.508 196 V HA 0.186 4.306 4.120 0.000 0.000 0.281 196 V C 1.308 177.424 176.094 0.036 0.000 1.041 196 V CA -0.477 61.842 62.300 0.032 0.000 1.016 196 V CB 1.042 32.878 31.823 0.022 0.000 0.984 196 V HN 0.187 nan 8.190 nan 0.000 0.478 197 R N 3.625 124.144 120.500 0.032 0.000 2.570 197 R HA 0.075 4.415 4.340 0.000 0.000 0.277 197 R C 0.587 176.904 176.300 0.029 0.000 1.039 197 R CA -0.081 56.039 56.100 0.033 0.000 1.065 197 R CB 0.558 30.877 30.300 0.031 0.000 0.964 197 R HN 0.975 nan 8.270 nan 0.000 0.428 198 E N 2.175 122.392 120.200 0.029 0.000 2.390 198 E HA 0.006 4.356 4.350 0.000 0.000 0.261 198 E C -0.453 176.161 176.600 0.023 0.000 1.076 198 E CA -0.476 55.938 56.400 0.023 0.000 0.905 198 E CB 0.701 30.414 29.700 0.021 0.000 0.984 198 E HN 0.449 nan 8.360 nan 0.000 0.427 199 E N 1.994 122.204 120.200 0.017 0.000 2.452 199 E HA -0.068 4.282 4.350 0.000 0.000 0.261 199 E C -0.381 176.232 176.600 0.021 0.000 0.987 199 E CA -0.044 56.365 56.400 0.016 0.000 0.926 199 E CB 0.625 30.328 29.700 0.006 0.000 0.934 199 E HN 0.300 nan 8.360 nan 0.000 0.452 200 K N 3.166 123.585 120.400 0.032 0.000 2.380 200 K HA -0.098 4.222 4.320 0.000 0.000 0.267 200 K C 0.798 177.411 176.600 0.022 0.000 0.990 200 K CA -0.039 56.279 56.287 0.051 0.000 0.946 200 K CB 0.504 33.062 32.500 0.095 0.000 0.937 200 K HN 0.498 nan 8.250 nan 0.000 0.491 201 Q N 1.382 121.203 119.800 0.034 0.000 2.230 201 Q HA -0.064 4.276 4.340 0.000 0.000 0.202 201 Q C -0.090 175.874 176.000 -0.059 0.000 0.963 201 Q CA 1.545 57.349 55.803 0.002 0.000 0.866 201 Q CB 0.254 29.009 28.738 0.028 0.000 0.931 201 Q HN 0.436 nan 8.270 nan 0.000 0.452 202 K N -1.539 118.786 120.400 -0.125 0.000 2.556 202 K HA 0.413 4.733 4.320 0.000 0.000 0.274 202 K C -1.486 174.794 176.600 -0.533 0.000 0.966 202 K CA -0.575 55.510 56.287 -0.336 0.000 0.865 202 K CB 1.767 34.001 32.500 -0.444 0.000 1.444 202 K HN -0.073 nan 8.250 nan 0.000 0.433 203 S N 1.250 116.642 115.700 -0.514 0.000 2.541 203 S HA 0.377 4.847 4.470 0.000 0.000 0.283 203 S C -0.574 173.612 174.600 -0.690 0.000 1.196 203 S CA -0.398 57.549 58.200 -0.422 0.000 1.062 203 S CB 0.359 63.427 63.200 -0.220 0.000 1.009 203 S HN 0.556 nan 8.310 nan 0.000 0.502 204 Y N 2.029 122.234 120.300 -0.159 0.000 2.636 204 Y HA 0.383 4.933 4.550 0.000 0.000 0.260 204 Y C 0.875 176.504 175.900 -0.451 0.000 1.177 204 Y CA -0.456 57.453 58.100 -0.319 0.000 1.209 204 Y CB 0.126 38.429 38.460 -0.262 0.000 1.166 204 Y HN 0.546 nan 8.280 nan 0.000 0.531 205 K N 1.489 121.790 120.400 -0.166 0.000 2.405 205 K HA 0.015 4.335 4.320 0.000 0.000 0.276 205 K C -0.717 175.809 176.600 -0.124 0.000 1.099 205 K CA 0.078 56.325 56.287 -0.068 0.000 1.120 205 K CB -0.096 32.383 32.500 -0.035 0.000 0.877 205 K HN 0.039 nan 8.250 nan 0.000 0.472 206 F N 5.676 125.656 119.950 0.050 0.000 2.410 206 F HA 0.182 4.709 4.527 0.000 0.000 0.334 206 F C -1.158 174.657 175.800 0.025 0.000 1.134 206 F CA -1.628 56.397 58.000 0.041 0.000 1.227 206 F CB 0.172 39.198 39.000 0.042 0.000 1.194 206 F HN 0.502 nan 8.300 nan 0.000 0.571 207 P HA 0.176 nan 4.420 nan 0.000 0.281 207 P C -0.826 176.546 177.300 0.120 0.000 1.252 207 P CA -0.473 62.697 63.100 0.118 0.000 0.778 207 P CB 0.668 32.420 31.700 0.086 0.000 0.895 208 R N 1.485 122.034 120.500 0.082 0.000 2.638 208 R HA 0.253 4.593 4.340 0.000 0.000 0.268 208 R C 1.386 177.714 176.300 0.046 0.000 1.006 208 R CA 0.933 57.070 56.100 0.061 0.000 1.088 208 R CB -0.538 29.788 30.300 0.043 0.000 0.950 208 R HN 0.880 nan 8.270 nan 0.000 0.419 209 G N 1.232 110.050 108.800 0.031 0.000 2.195 209 G HA2 -0.313 3.647 3.960 0.000 0.000 0.246 209 G HA3 -0.313 3.647 3.960 0.000 0.000 0.246 209 G C 0.986 175.896 174.900 0.016 0.000 0.984 209 G CA 0.466 45.578 45.100 0.019 0.000 0.633 209 G HN 0.598 nan 8.290 nan 0.000 0.525 210 T N 1.280 115.851 114.554 0.027 0.000 2.788 210 T HA 0.049 4.399 4.350 0.000 0.000 0.268 210 T C 1.432 176.110 174.700 -0.037 0.000 1.044 210 T CA 1.813 63.924 62.100 0.019 0.000 1.139 210 T CB -0.180 68.729 68.868 0.067 0.000 0.867 210 T HN 0.529 nan 8.240 nan 0.000 0.454 211 T N 2.563 117.077 114.554 -0.068 0.000 2.832 211 T HA 0.559 4.909 4.350 0.000 0.000 0.296 211 T C -0.013 174.659 174.700 -0.047 0.000 0.968 211 T CA -0.639 61.410 62.100 -0.085 0.000 1.107 211 T CB 1.093 69.896 68.868 -0.109 0.000 0.916 211 T HN 0.256 nan 8.240 nan 0.000 0.517 212 A N 3.914 126.709 122.820 -0.041 0.000 2.347 212 A HA 0.559 4.879 4.320 0.000 0.000 0.287 212 A C 0.145 177.714 177.584 -0.025 0.000 1.199 212 A CA -0.570 51.452 52.037 -0.026 0.000 0.851 212 A CB 0.029 19.017 19.000 -0.021 0.000 1.118 212 A HN 0.704 nan 8.150 nan 0.000 0.525 213 V N 4.092 123.995 119.914 -0.019 0.000 2.612 213 V HA 0.267 4.388 4.120 0.000 0.000 0.301 213 V C 1.085 177.172 176.094 -0.012 0.000 1.046 213 V CA -0.343 61.947 62.300 -0.016 0.000 0.946 213 V CB 1.474 33.289 31.823 -0.014 0.000 1.003 213 V HN 0.939 nan 8.190 nan 0.000 0.459 214 L N 1.870 123.086 121.223 -0.011 0.000 2.425 214 L HA 0.361 4.701 4.340 0.000 0.000 0.215 214 L C 0.833 177.699 176.870 -0.007 0.000 1.065 214 L CA 0.683 55.518 54.840 -0.009 0.000 0.842 214 L CB 0.326 42.379 42.059 -0.009 0.000 1.033 214 L HN 0.716 nan 8.230 nan 0.000 0.474 215 K N -0.190 120.206 120.400 -0.007 0.000 2.579 215 K HA 0.392 4.712 4.320 0.000 0.000 0.284 215 K C -1.544 175.053 176.600 -0.005 0.000 0.990 215 K CA -0.625 55.659 56.287 -0.005 0.000 0.880 215 K CB 2.622 35.119 32.500 -0.005 0.000 1.488 215 K HN -0.135 nan 8.250 nan 0.000 0.425 216 E N 0.762 120.960 120.200 -0.004 0.000 2.413 216 E HA 0.549 4.899 4.350 0.000 0.000 0.277 216 E C -2.046 174.553 176.600 -0.002 0.000 0.958 216 E CA -0.656 55.742 56.400 -0.003 0.000 0.779 216 E CB 1.977 31.676 29.700 -0.002 0.000 1.278 216 E HN 0.753 nan 8.360 nan 0.000 0.456 217 S N 1.778 117.477 115.700 -0.001 0.000 2.633 217 S HA 0.453 4.923 4.470 0.000 0.000 0.271 217 S C -1.453 173.147 174.600 0.000 0.000 1.112 217 S CA -0.921 57.279 58.200 -0.001 0.000 0.828 217 S CB 0.426 63.626 63.200 -0.001 0.000 1.086 217 S HN 0.323 nan 8.310 nan 0.000 0.461 218 I N 1.537 122.107 120.570 0.001 0.000 2.577 218 I HA 0.639 4.809 4.170 0.000 0.000 0.300 218 I C 0.087 176.205 176.117 0.001 0.000 0.990 218 I CA -1.288 60.013 61.300 0.001 0.000 1.283 218 I CB 1.429 39.430 38.000 0.002 0.000 1.411 218 I HN 0.678 nan 8.210 nan 0.000 0.515 219 V N 3.662 123.577 119.914 0.001 0.000 2.667 219 V HA 0.418 4.538 4.120 0.000 0.000 0.308 219 V C -0.144 175.951 176.094 0.002 0.000 1.048 219 V CA -0.962 61.339 62.300 0.001 0.000 0.928 219 V CB 1.899 33.723 31.823 0.001 0.000 1.004 219 V HN 0.786 nan 8.190 nan 0.000 0.444 220 N N 2.147 120.848 118.700 0.002 0.000 2.439 220 N HA 0.395 5.135 4.740 0.000 0.000 0.249 220 N C 0.013 175.524 175.510 0.002 0.000 1.003 220 N CA -0.259 52.792 53.050 0.002 0.000 0.942 220 N CB 1.152 39.639 38.487 0.001 0.000 1.115 220 N HN 0.508 nan 8.380 nan 0.000 0.505 221 I N 1.684 122.256 120.570 0.002 0.000 3.339 221 I HA 0.198 4.368 4.170 0.000 0.000 0.285 221 I C 0.169 176.288 176.117 0.003 0.000 1.201 221 I CA 0.059 61.361 61.300 0.003 0.000 1.434 221 I CB -0.221 37.781 38.000 0.003 0.000 1.152 221 I HN 0.514 nan 8.210 nan 0.000 0.443 222 C N 2.999 122.300 119.300 0.003 0.000 2.651 222 C HA 0.190 4.650 4.460 0.000 0.000 0.410 222 C C 0.826 175.817 174.990 0.002 0.000 1.372 222 C CA -1.160 57.859 59.018 0.003 0.000 1.707 222 C CB -1.653 26.088 27.740 0.003 0.000 2.501 222 C HN 0.510 nan 8.230 nan 0.000 0.598 223 D N 0.000 120.401 120.400 0.002 0.000 6.856 223 D HA 0.000 4.640 4.640 0.000 0.000 0.175 223 D CA 0.000 54.001 54.000 0.002 0.000 0.868 223 D CB 0.000 40.801 40.800 0.002 0.000 0.688 223 D HN 0.000 nan 8.370 nan 0.000 0.683