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 3i4m_1_H DATA FIRST_RESID 1 DATA SEQUENCE MSNTLFDDIF QVSEVDPGRY NKVCRIEAAS TTQDQCKLTL DINVELFPVA DATA SEQUENCE AQDSLTVTIA SSLNLEXXXX XXXXXTRSWR PPQAGDRSLA DDYDYVMYGT DATA SEQUENCE AYKFEEVSKD LIAVYYSFGG LLMRLEGNYR NLNNLKQENA YLLIRR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.312 176.300 0.019 0.000 1.140 1 M CA 0.000 55.313 55.300 0.022 0.000 0.988 1 M CB 0.000 32.615 32.600 0.026 0.000 1.302 2 S N 2.326 118.038 115.700 0.019 0.000 2.194 2 S HA 0.470 4.940 4.470 0.000 0.000 0.249 2 S C -1.844 172.765 174.600 0.015 0.000 0.777 2 S CA -0.996 57.212 58.200 0.013 0.000 0.947 2 S CB 0.305 63.503 63.200 -0.004 0.000 1.282 2 S HN 0.686 nan 8.310 nan 0.000 0.383 3 N N 1.088 119.805 118.700 0.027 0.000 2.416 3 N HA 0.565 5.305 4.740 0.000 0.000 0.276 3 N C -0.339 175.197 175.510 0.044 0.000 1.261 3 N CA -0.520 52.550 53.050 0.032 0.000 0.790 3 N CB 2.115 40.625 38.487 0.037 0.000 1.554 3 N HN 0.590 nan 8.380 nan 0.000 0.481 4 T N 0.688 115.269 114.554 0.046 0.000 2.640 4 T HA 0.269 4.619 4.350 0.000 0.000 0.316 4 T C 1.248 175.999 174.700 0.085 0.000 1.036 4 T CA 0.202 62.338 62.100 0.060 0.000 1.009 4 T CB 0.323 69.227 68.868 0.058 0.000 1.017 4 T HN 0.359 nan 8.240 nan 0.000 0.530 5 L N -0.205 121.090 121.223 0.120 0.000 3.759 5 L HA 0.472 4.812 4.340 0.000 0.000 0.355 5 L C -0.776 176.265 176.870 0.286 0.000 1.271 5 L CA -0.160 54.777 54.840 0.162 0.000 1.142 5 L CB 0.533 42.678 42.059 0.144 0.000 1.474 5 L HN 0.560 nan 8.230 nan 0.000 0.624 6 F N 0.319 120.304 119.950 0.059 0.000 2.643 6 F HA 0.330 4.857 4.527 0.000 0.000 0.310 6 F C -2.238 173.617 175.800 0.092 0.000 1.017 6 F CA -0.909 57.143 58.000 0.086 0.000 1.019 6 F CB 0.800 39.842 39.000 0.070 0.000 1.269 6 F HN -0.143 nan 8.300 nan 0.000 0.513 7 D N 4.142 124.148 120.400 -0.656 0.000 2.934 7 D HA 0.575 5.215 4.640 0.000 0.000 0.230 7 D C -1.673 174.298 176.300 -0.549 0.000 1.204 7 D CA 0.207 53.975 54.000 -0.387 0.000 0.873 7 D CB 2.741 43.452 40.800 -0.148 0.000 1.645 7 D HN 0.717 nan 8.370 nan 0.000 0.502 8 D N 0.659 120.924 120.400 -0.225 0.000 2.804 8 D HA 0.485 5.125 4.640 0.000 0.000 0.309 8 D C -1.375 174.935 176.300 0.016 0.000 1.311 8 D CA -0.365 53.522 54.000 -0.188 0.000 0.765 8 D CB 1.167 41.783 40.800 -0.306 0.000 1.293 8 D HN 0.296 nan 8.370 nan 0.000 0.434 9 I N 1.265 121.732 120.570 -0.172 0.000 2.656 9 I HA 0.508 4.678 4.170 0.000 0.000 0.292 9 I C -1.106 174.940 176.117 -0.119 0.000 1.144 9 I CA -0.626 60.711 61.300 0.062 0.000 1.038 9 I CB 1.461 39.488 38.000 0.044 0.000 1.244 9 I HN 0.233 nan 8.210 nan 0.000 0.420 10 F N 2.278 122.274 119.950 0.077 0.000 2.679 10 F HA 0.622 5.149 4.527 0.000 0.000 0.341 10 F C -0.122 175.717 175.800 0.065 0.000 1.095 10 F CA -0.943 57.099 58.000 0.070 0.000 1.004 10 F CB 1.166 40.211 39.000 0.075 0.000 1.388 10 F HN 0.298 nan 8.300 nan 0.000 0.505 11 Q N 0.616 120.577 119.800 0.267 0.000 2.304 11 Q HA 0.535 4.875 4.340 0.000 0.000 0.270 11 Q C -1.639 174.443 176.000 0.136 0.000 1.035 11 Q CA -0.767 55.132 55.803 0.160 0.000 0.781 11 Q CB 2.261 31.061 28.738 0.104 0.000 1.261 11 Q HN 0.542 nan 8.270 nan 0.000 0.444 12 V N 3.881 123.859 119.914 0.108 0.000 2.479 12 V HA -0.104 4.016 4.120 0.000 0.000 0.284 12 V C 1.459 177.590 176.094 0.062 0.000 0.981 12 V CA 1.283 63.631 62.300 0.080 0.000 1.139 12 V CB 0.091 31.952 31.823 0.065 0.000 0.947 12 V HN 0.946 nan 8.190 nan 0.000 0.468 13 S N 2.791 118.526 115.700 0.059 0.000 2.453 13 S HA 0.007 4.477 4.470 0.000 0.000 0.231 13 S C 0.564 175.185 174.600 0.035 0.000 1.005 13 S CA 0.786 59.013 58.200 0.046 0.000 0.949 13 S CB 0.109 63.335 63.200 0.043 0.000 0.774 13 S HN 0.961 nan 8.310 nan 0.000 0.510 14 E N -1.077 119.144 120.200 0.035 0.000 2.424 14 E HA 0.226 4.576 4.350 0.000 0.000 0.283 14 E C -2.209 174.408 176.600 0.030 0.000 1.194 14 E CA -0.534 55.883 56.400 0.028 0.000 0.938 14 E CB 0.570 30.283 29.700 0.022 0.000 1.158 14 E HN 0.059 nan 8.360 nan 0.000 0.429 15 V N 2.174 122.105 119.914 0.028 0.000 2.581 15 V HA 0.545 4.665 4.120 0.000 0.000 0.303 15 V C -0.633 175.477 176.094 0.027 0.000 1.041 15 V CA -0.431 61.889 62.300 0.033 0.000 0.907 15 V CB 1.738 33.582 31.823 0.036 0.000 0.994 15 V HN 0.690 nan 8.190 nan 0.000 0.442 16 D N 4.434 124.853 120.400 0.030 0.000 2.696 16 D HA 0.524 5.164 4.640 0.000 0.000 0.251 16 D C -2.547 173.768 176.300 0.025 0.000 1.188 16 D CA -1.637 52.374 54.000 0.018 0.000 0.876 16 D CB 2.978 43.780 40.800 0.004 0.000 1.334 16 D HN 0.324 nan 8.370 nan 0.000 0.540 17 P HA 0.277 nan 4.420 nan 0.000 0.263 17 P C 0.353 177.651 177.300 -0.004 0.000 1.821 17 P CA -0.373 62.753 63.100 0.043 0.000 1.186 17 P CB 0.442 32.175 31.700 0.054 0.000 1.623 18 G N 2.081 110.832 108.800 -0.082 0.000 2.209 18 G HA2 -0.101 3.859 3.960 0.000 0.000 0.271 18 G HA3 -0.101 3.859 3.960 0.000 0.000 0.271 18 G C 0.782 175.536 174.900 -0.243 0.000 1.111 18 G CA -0.168 44.843 45.100 -0.147 0.000 1.092 18 G HN 0.167 nan 8.290 nan 0.000 0.416 19 R N 0.310 120.753 120.500 -0.094 0.000 3.847 19 R HA -0.188 4.152 4.340 0.000 0.000 0.304 19 R C -0.534 175.892 176.300 0.211 0.000 1.203 19 R CA 1.208 57.299 56.100 -0.015 0.000 0.835 19 R CB -2.469 27.789 30.300 -0.071 0.000 1.253 19 R HN 0.781 nan 8.270 nan 0.000 0.516 20 Y N -0.728 119.583 120.300 0.017 0.000 2.425 20 Y HA 0.291 4.841 4.550 0.000 0.000 0.344 20 Y C 1.267 177.178 175.900 0.019 0.000 0.969 20 Y CA -1.169 56.943 58.100 0.020 0.000 1.052 20 Y CB 1.579 40.054 38.460 0.026 0.000 1.215 20 Y HN -0.172 nan 8.280 nan 0.000 0.451 21 N N 1.671 120.463 118.700 0.153 0.000 2.299 21 N HA 0.047 4.787 4.740 0.000 0.000 0.187 21 N C 0.108 175.651 175.510 0.055 0.000 1.099 21 N CA 0.582 53.680 53.050 0.080 0.000 0.867 21 N CB 0.494 39.008 38.487 0.045 0.000 0.974 21 N HN 0.611 nan 8.380 nan 0.000 0.477 22 K N -0.088 120.341 120.400 0.049 0.000 2.586 22 K HA 0.275 4.595 4.320 0.000 0.000 0.198 22 K C -0.807 175.828 176.600 0.059 0.000 1.170 22 K CA 0.084 56.392 56.287 0.034 0.000 1.069 22 K CB 1.956 34.455 32.500 -0.002 0.000 0.944 22 K HN -0.189 nan 8.250 nan 0.000 0.572 23 V N 0.840 120.819 119.914 0.108 0.000 2.841 23 V HA 0.390 4.510 4.120 0.000 0.000 0.310 23 V C -1.077 175.147 176.094 0.217 0.000 1.090 23 V CA -0.843 61.551 62.300 0.158 0.000 0.930 23 V CB 2.312 34.218 31.823 0.138 0.000 1.014 23 V HN 0.151 nan 8.190 nan 0.000 0.425 24 C N 3.684 123.091 119.300 0.177 0.000 2.516 24 C HA 0.518 4.978 4.460 0.000 0.000 0.338 24 C C 0.057 175.118 174.990 0.119 0.000 1.132 24 C CA -0.921 58.179 59.018 0.138 0.000 1.310 24 C CB 1.483 29.285 27.740 0.104 0.000 1.898 24 C HN 0.955 nan 8.230 nan 0.000 0.452 25 R N 3.710 124.267 120.500 0.095 0.000 2.234 25 R HA 0.714 5.054 4.340 0.000 0.000 0.324 25 R C -0.719 175.612 176.300 0.052 0.000 1.054 25 R CA 0.067 56.212 56.100 0.075 0.000 0.912 25 R CB 0.279 30.616 30.300 0.061 0.000 1.030 25 R HN 0.750 nan 8.270 nan 0.000 0.455 26 I N 1.975 122.573 120.570 0.045 0.000 3.170 26 I HA 0.507 4.677 4.170 0.000 0.000 0.312 26 I C -0.389 175.737 176.117 0.014 0.000 1.085 26 I CA -1.103 60.218 61.300 0.034 0.000 0.999 26 I CB 2.324 40.352 38.000 0.047 0.000 1.233 26 I HN 0.586 nan 8.210 nan 0.000 0.467 27 E N 0.739 120.948 120.200 0.015 0.000 2.375 27 E HA 0.748 5.098 4.350 0.000 0.000 0.280 27 E C -1.551 175.068 176.600 0.031 0.000 0.972 27 E CA -0.769 55.633 56.400 0.004 0.000 0.782 27 E CB 2.858 32.562 29.700 0.007 0.000 1.229 27 E HN 0.730 nan 8.360 nan 0.000 0.439 28 A N 0.733 123.580 122.820 0.046 0.000 2.567 28 A HA 0.945 5.265 4.320 0.000 0.000 0.289 28 A C -1.472 176.233 177.584 0.203 0.000 1.177 28 A CA -0.111 52.002 52.037 0.127 0.000 0.694 28 A CB 1.369 20.478 19.000 0.182 0.000 1.292 28 A HN 0.590 nan 8.150 nan 0.000 0.425 29 A N -0.410 122.550 122.820 0.234 0.000 2.352 29 A HA 0.872 5.192 4.320 0.000 0.000 0.299 29 A C 0.231 177.945 177.584 0.215 0.000 1.160 29 A CA 0.032 52.192 52.037 0.206 0.000 0.933 29 A CB 0.880 19.940 19.000 0.100 0.000 1.387 29 A HN 1.674 nan 8.150 nan 0.000 0.487 30 S N -1.346 114.375 115.700 0.034 0.000 2.509 30 S HA 0.490 4.960 4.470 0.000 0.000 0.297 30 S C 0.003 174.515 174.600 -0.147 0.000 1.118 30 S CA -0.291 57.776 58.200 -0.221 0.000 1.074 30 S CB 0.796 63.879 63.200 -0.195 0.000 1.038 30 S HN 0.586 nan 8.310 nan 0.000 0.498 31 T N 4.253 118.678 114.554 -0.215 0.000 3.268 31 T HA 0.333 4.683 4.350 0.000 0.000 0.244 31 T C 0.127 174.767 174.700 -0.100 0.000 0.915 31 T CA -0.157 61.874 62.100 -0.115 0.000 0.935 31 T CB -0.314 68.493 68.868 -0.102 0.000 1.110 31 T HN 0.658 nan 8.240 nan 0.000 0.573 32 T N -0.232 114.277 114.554 -0.075 0.000 2.600 32 T HA 0.181 4.531 4.350 0.000 0.000 0.201 32 T C -0.651 174.067 174.700 0.030 0.000 0.897 32 T CA -0.768 61.320 62.100 -0.021 0.000 1.337 32 T CB 0.361 69.233 68.868 0.005 0.000 1.978 32 T HN 0.185 nan 8.240 nan 0.000 0.425 33 Q N 2.229 122.102 119.800 0.123 0.000 2.244 33 Q HA -0.007 4.333 4.340 0.000 0.000 0.276 33 Q C -0.074 175.955 176.000 0.048 0.000 1.122 33 Q CA 0.165 56.042 55.803 0.123 0.000 0.920 33 Q CB 0.168 29.053 28.738 0.244 0.000 1.186 33 Q HN 0.374 nan 8.270 nan 0.000 0.393 34 D N 3.487 123.905 120.400 0.029 0.000 2.411 34 D HA -0.150 4.490 4.640 0.000 0.000 0.226 34 D C 0.540 176.849 176.300 0.017 0.000 0.988 34 D CA 1.055 55.065 54.000 0.017 0.000 0.938 34 D CB 0.404 41.213 40.800 0.015 0.000 0.883 34 D HN 0.678 nan 8.370 nan 0.000 0.525 35 Q N -0.658 119.149 119.800 0.012 0.000 2.403 35 Q HA 0.043 4.383 4.340 0.000 0.000 0.203 35 Q C 0.753 176.740 176.000 -0.021 0.000 0.932 35 Q CA -0.030 55.770 55.803 -0.005 0.000 0.945 35 Q CB 0.577 29.309 28.738 -0.011 0.000 1.045 35 Q HN 0.107 nan 8.270 nan 0.000 0.511 36 C N 2.853 122.149 119.300 -0.006 0.000 2.145 36 C HA 0.287 4.747 4.460 0.000 0.000 0.374 36 C C 0.177 175.253 174.990 0.144 0.000 1.035 36 C CA -0.689 58.343 59.018 0.023 0.000 1.431 36 C CB -1.261 26.485 27.740 0.010 0.000 1.789 36 C HN 0.242 nan 8.230 nan 0.000 0.483 37 K N 2.872 123.324 120.400 0.087 0.000 2.179 37 K HA 0.784 5.104 4.320 0.000 0.000 0.238 37 K C -0.871 175.777 176.600 0.080 0.000 1.033 37 K CA -0.699 55.649 56.287 0.102 0.000 0.926 37 K CB 0.904 33.416 32.500 0.021 0.000 1.151 37 K HN 0.450 nan 8.250 nan 0.000 0.492 38 L N -0.421 120.804 121.223 0.004 0.000 2.591 38 L HA 0.341 4.681 4.340 0.000 0.000 0.257 38 L C -1.730 175.073 176.870 -0.113 0.000 0.935 38 L CA 0.037 54.798 54.840 -0.132 0.000 0.873 38 L CB 2.409 44.235 42.059 -0.388 0.000 1.397 38 L HN 0.651 nan 8.230 nan 0.000 0.414 39 T N 4.638 119.125 114.554 -0.112 0.000 2.861 39 T HA 0.855 5.205 4.350 0.000 0.000 0.287 39 T C -1.493 173.189 174.700 -0.031 0.000 1.003 39 T CA -0.410 61.658 62.100 -0.053 0.000 0.977 39 T CB 1.570 70.421 68.868 -0.028 0.000 0.996 39 T HN 0.715 nan 8.240 nan 0.000 0.448 40 L N 2.563 123.784 121.223 -0.004 0.000 2.787 40 L HA 0.370 4.710 4.340 0.000 0.000 0.260 40 L C -1.506 175.385 176.870 0.036 0.000 0.921 40 L CA -0.450 54.403 54.840 0.022 0.000 0.984 40 L CB 1.654 43.683 42.059 -0.050 0.000 1.519 40 L HN 0.577 nan 8.230 nan 0.000 0.452 41 D N 4.546 124.994 120.400 0.080 0.000 2.371 41 D HA 0.565 5.205 4.640 0.000 0.000 0.242 41 D C -0.422 175.912 176.300 0.057 0.000 1.218 41 D CA 0.326 54.385 54.000 0.098 0.000 0.945 41 D CB 1.825 42.712 40.800 0.146 0.000 1.137 41 D HN 0.495 nan 8.370 nan 0.000 0.464 42 I N 1.154 121.794 120.570 0.116 0.000 2.735 42 I HA -0.043 4.127 4.170 0.000 0.000 0.287 42 I C -0.463 175.815 176.117 0.268 0.000 1.452 42 I CA -0.689 60.721 61.300 0.184 0.000 1.061 42 I CB 2.215 40.351 38.000 0.227 0.000 1.383 42 I HN 0.211 nan 8.210 nan 0.000 0.425 43 N N 6.309 125.212 118.700 0.338 0.000 2.412 43 N HA 0.018 4.758 4.740 0.000 0.000 0.279 43 N C 0.175 175.792 175.510 0.178 0.000 1.287 43 N CA 0.351 53.517 53.050 0.194 0.000 0.948 43 N CB 1.031 39.593 38.487 0.125 0.000 1.255 43 N HN 0.400 nan 8.380 nan 0.000 0.485 44 V N 3.423 123.420 119.914 0.138 0.000 3.490 44 V HA 0.036 4.156 4.120 0.000 0.000 0.315 44 V C 1.714 177.835 176.094 0.045 0.000 1.284 44 V CA 0.375 62.738 62.300 0.104 0.000 1.233 44 V CB -0.769 31.107 31.823 0.087 0.000 1.101 44 V HN 0.693 nan 8.190 nan 0.000 0.425 45 E N -0.261 119.958 120.200 0.032 0.000 2.413 45 E HA 0.145 4.495 4.350 0.000 0.000 0.203 45 E C 1.794 178.389 176.600 -0.009 0.000 0.957 45 E CA 0.140 56.544 56.400 0.007 0.000 0.950 45 E CB 0.438 30.141 29.700 0.004 0.000 0.957 45 E HN 0.571 nan 8.360 nan 0.000 0.497 46 L N -0.344 120.864 121.223 -0.025 0.000 2.425 46 L HA 0.242 4.582 4.340 0.000 0.000 0.215 46 L C 0.073 176.946 176.870 0.006 0.000 1.065 46 L CA 0.112 54.912 54.840 -0.066 0.000 0.842 46 L CB 0.698 42.639 42.059 -0.198 0.000 1.033 46 L HN 0.049 nan 8.230 nan 0.000 0.474 47 F N 1.344 121.195 119.950 -0.166 0.000 3.094 47 F HA 0.457 4.984 4.527 0.000 0.000 0.385 47 F C -2.633 173.176 175.800 0.014 0.000 1.231 47 F CA -2.463 55.486 58.000 -0.086 0.000 1.207 47 F CB 0.729 39.656 39.000 -0.122 0.000 1.703 47 F HN -0.250 nan 8.300 nan 0.000 0.610 48 P HA 0.244 nan 4.420 nan 0.000 0.271 48 P C -1.153 175.936 177.300 -0.350 0.000 1.238 48 P CA -0.038 62.937 63.100 -0.209 0.000 0.794 48 P CB 0.952 32.551 31.700 -0.168 0.000 0.959 49 V N -0.096 119.724 119.914 -0.158 0.000 2.969 49 V HA 0.707 4.827 4.120 0.000 0.000 0.304 49 V C -0.499 175.566 176.094 -0.050 0.000 1.192 49 V CA -0.637 61.594 62.300 -0.113 0.000 0.962 49 V CB 2.052 33.883 31.823 0.013 0.000 1.045 49 V HN 0.734 nan 8.190 nan 0.000 0.428 50 A N 2.362 125.160 122.820 -0.037 0.000 2.469 50 A HA 0.975 5.295 4.320 0.000 0.000 0.299 50 A C -0.010 177.580 177.584 0.010 0.000 1.098 50 A CA -0.261 51.768 52.037 -0.013 0.000 0.737 50 A CB 1.636 20.622 19.000 -0.024 0.000 1.312 50 A HN 1.856 nan 8.150 nan 0.000 0.414 51 A N 1.056 123.884 122.820 0.015 0.000 2.566 51 A HA 0.440 4.760 4.320 0.000 0.000 0.245 51 A C 0.332 177.933 177.584 0.030 0.000 1.056 51 A CA 0.952 53.003 52.037 0.024 0.000 0.757 51 A CB -0.906 18.106 19.000 0.020 0.000 0.979 51 A HN 1.261 nan 8.150 nan 0.000 0.508 52 Q N 1.313 121.138 119.800 0.043 0.000 2.541 52 Q HA -0.114 4.226 4.340 0.000 0.000 0.257 52 Q C -1.223 174.809 176.000 0.053 0.000 1.359 52 Q CA 1.065 56.899 55.803 0.051 0.000 0.725 52 Q CB -0.751 28.011 28.738 0.040 0.000 0.833 52 Q HN 0.851 nan 8.270 nan 0.000 0.310 53 D N 0.925 121.370 120.400 0.075 0.000 2.886 53 D HA 0.155 4.795 4.640 0.000 0.000 0.216 53 D C -0.541 175.832 176.300 0.121 0.000 1.256 53 D CA -0.364 53.685 54.000 0.082 0.000 0.844 53 D CB 1.544 42.387 40.800 0.072 0.000 1.669 53 D HN 0.357 nan 8.370 nan 0.000 0.513 54 S N 2.001 117.771 115.700 0.116 0.000 2.405 54 S HA 0.503 4.973 4.470 0.000 0.000 0.291 54 S C -0.168 174.539 174.600 0.178 0.000 1.137 54 S CA -0.552 57.731 58.200 0.139 0.000 1.061 54 S CB -0.061 63.197 63.200 0.096 0.000 1.001 54 S HN 0.330 nan 8.310 nan 0.000 0.507 55 L N 3.894 125.256 121.223 0.232 0.000 2.319 55 L HA 0.374 4.714 4.340 0.000 0.000 0.281 55 L C 0.007 177.042 176.870 0.275 0.000 1.005 55 L CA -0.751 54.240 54.840 0.251 0.000 0.828 55 L CB 1.793 44.008 42.059 0.261 0.000 1.227 55 L HN 0.566 nan 8.230 nan 0.000 0.415 56 T N 2.655 117.354 114.554 0.241 0.000 2.750 56 T HA 0.153 4.503 4.350 0.000 0.000 0.286 56 T C 0.330 175.192 174.700 0.270 0.000 0.911 56 T CA -0.247 62.008 62.100 0.258 0.000 1.130 56 T CB 0.483 69.489 68.868 0.229 0.000 0.873 56 T HN 0.211 nan 8.240 nan 0.000 0.536 57 V N 5.716 125.818 119.914 0.314 0.000 2.322 57 V HA 0.231 4.351 4.120 0.000 0.000 0.258 57 V C 0.737 176.973 176.094 0.236 0.000 1.074 57 V CA -0.464 61.972 62.300 0.227 0.000 0.909 57 V CB 0.102 32.059 31.823 0.223 0.000 1.090 57 V HN 0.909 nan 8.190 nan 0.000 0.486 58 T N 5.996 120.591 114.554 0.067 0.000 2.952 58 T HA 0.817 5.167 4.350 0.000 0.000 0.286 58 T C -0.281 174.428 174.700 0.016 0.000 1.024 58 T CA -0.378 61.746 62.100 0.040 0.000 1.029 58 T CB 1.780 70.584 68.868 -0.107 0.000 1.094 58 T HN 0.387 nan 8.240 nan 0.000 0.515 59 I N 0.522 121.144 120.570 0.086 0.000 2.787 59 I HA 0.690 4.860 4.170 0.000 0.000 0.294 59 I C -0.811 175.354 176.117 0.080 0.000 1.365 59 I CA -0.936 60.399 61.300 0.058 0.000 1.029 59 I CB 2.098 40.114 38.000 0.028 0.000 1.313 59 I HN 0.877 nan 8.210 nan 0.000 0.431 60 A N 2.666 125.537 122.820 0.084 0.000 2.549 60 A HA 0.649 4.969 4.320 0.000 0.000 0.291 60 A C -1.067 176.619 177.584 0.170 0.000 1.034 60 A CA -0.481 51.618 52.037 0.104 0.000 0.655 60 A CB 1.439 20.478 19.000 0.064 0.000 1.299 60 A HN 0.784 nan 8.150 nan 0.000 0.427 61 S N 0.522 116.321 115.700 0.165 0.000 2.790 61 S HA 0.717 5.187 4.470 0.000 0.000 0.202 61 S C -0.209 174.476 174.600 0.140 0.000 1.383 61 S CA 0.263 58.601 58.200 0.231 0.000 1.026 61 S CB 0.039 63.356 63.200 0.196 0.000 1.253 61 S HN 2.120 nan 8.310 nan 0.000 0.489 62 S N 1.485 117.186 115.700 0.001 0.000 2.656 62 S HA 0.526 4.996 4.470 0.000 0.000 0.265 62 S C -0.055 174.339 174.600 -0.343 0.000 1.132 62 S CA -0.716 57.413 58.200 -0.119 0.000 0.819 62 S CB -0.214 62.958 63.200 -0.047 0.000 1.119 62 S HN 0.483 nan 8.310 nan 0.000 0.476 63 L N 1.487 122.585 121.223 -0.208 0.000 2.044 63 L HA 0.632 4.972 4.340 0.000 0.000 0.218 63 L C 0.293 177.069 176.870 -0.156 0.000 1.133 63 L CA 0.527 55.244 54.840 -0.205 0.000 1.742 63 L CB -0.874 41.118 42.059 -0.111 0.000 1.442 63 L HN 0.673 nan 8.230 nan 0.000 0.839 64 N N -0.271 118.376 118.700 -0.088 0.000 2.732 64 N HA 0.395 5.135 4.740 0.000 0.000 0.247 64 N C -0.120 175.372 175.510 -0.031 0.000 1.305 64 N CA -0.105 52.913 53.050 -0.053 0.000 0.762 64 N CB 2.238 40.698 38.487 -0.044 0.000 1.361 64 N HN 0.599 nan 8.380 nan 0.000 0.545 65 L N -1.131 120.079 121.223 -0.022 0.000 3.888 65 L HA -0.339 4.001 4.340 0.000 0.000 0.362 65 L C 0.731 177.594 176.870 -0.011 0.000 0.963 65 L CA 1.886 56.719 54.840 -0.011 0.000 2.926 65 L CB -0.927 41.128 42.059 -0.007 0.000 0.851 65 L HN 0.424 nan 8.230 nan 0.000 0.728 77 R N 0.185 120.745 120.500 0.099 0.000 3.415 77 R HA -0.043 4.297 4.340 0.000 0.000 0.423 77 R C -0.056 176.323 176.300 0.130 0.000 0.781 77 R CA 0.339 56.496 56.100 0.095 0.000 1.292 77 R CB -1.435 28.911 30.300 0.076 0.000 2.124 77 R HN 1.024 nan 8.270 nan 0.000 0.482 78 S N -0.564 115.207 115.700 0.118 0.000 2.594 78 S HA -0.051 4.419 4.470 0.000 0.000 0.259 78 S C -0.326 174.414 174.600 0.234 0.000 1.399 78 S CA 0.940 59.234 58.200 0.156 0.000 0.985 78 S CB 0.237 63.502 63.200 0.108 0.000 0.870 78 S HN 0.436 nan 8.310 nan 0.000 0.542 79 W N 4.368 125.702 121.300 0.057 0.000 2.416 79 W HA 0.422 5.082 4.660 0.000 0.000 0.294 79 W C -0.056 176.494 176.519 0.052 0.000 0.966 79 W CA -0.870 56.515 57.345 0.067 0.000 1.686 79 W CB 0.136 29.643 29.460 0.078 0.000 1.612 79 W HN 0.566 nan 8.180 nan 0.000 0.420 80 R N 3.505 123.797 120.500 -0.347 0.000 2.767 80 R HA -0.052 4.288 4.340 0.000 0.000 0.264 80 R C -1.847 173.915 176.300 -0.897 0.000 0.987 80 R CA -0.099 55.751 56.100 -0.416 0.000 1.114 80 R CB -0.117 29.998 30.300 -0.309 0.000 0.976 80 R HN 0.286 nan 8.270 nan 0.000 0.437 81 P HA 0.169 nan 4.420 nan 0.000 0.190 81 P C -1.620 175.404 177.300 -0.459 0.000 1.123 81 P CA 0.042 62.729 63.100 -0.689 0.000 0.796 81 P CB -0.501 31.083 31.700 -0.194 0.000 0.745 82 P HA 0.060 nan 4.420 nan 0.000 0.223 82 P C 0.548 177.769 177.300 -0.131 0.000 1.128 82 P CA 0.743 63.767 63.100 -0.126 0.000 0.664 82 P CB -0.283 31.384 31.700 -0.054 0.000 0.973 83 Q N -1.350 118.400 119.800 -0.084 0.000 2.049 83 Q HA -0.301 4.039 4.340 0.000 0.000 0.174 83 Q C 1.744 177.705 176.000 -0.065 0.000 2.917 83 Q CA 1.846 57.606 55.803 -0.072 0.000 0.245 83 Q CB -2.614 26.072 28.738 -0.088 0.000 0.250 83 Q HN 0.485 nan 8.270 nan 0.000 0.396 84 A N 1.005 123.775 122.820 -0.083 0.000 2.285 84 A HA 0.056 4.376 4.320 0.000 0.000 0.214 84 A C 1.927 179.486 177.584 -0.041 0.000 1.188 84 A CA 1.525 53.522 52.037 -0.066 0.000 0.707 84 A CB -0.992 17.959 19.000 -0.082 0.000 0.771 84 A HN 0.663 nan 8.150 nan 0.000 0.488 85 G N 0.445 109.225 108.800 -0.034 0.000 2.516 85 G HA2 -0.240 3.720 3.960 0.000 0.000 0.221 85 G HA3 -0.240 3.720 3.960 0.000 0.000 0.221 85 G C 0.893 175.782 174.900 -0.018 0.000 1.107 85 G CA 1.467 46.555 45.100 -0.019 0.000 0.747 85 G HN 0.804 nan 8.290 nan 0.000 0.567 86 D N -1.235 119.150 120.400 -0.024 0.000 2.597 86 D HA 0.117 4.757 4.640 0.000 0.000 0.261 86 D C 1.417 177.702 176.300 -0.024 0.000 1.023 86 D CA -0.624 53.363 54.000 -0.021 0.000 0.927 86 D CB -0.026 40.761 40.800 -0.021 0.000 1.168 86 D HN 0.143 nan 8.370 nan 0.000 0.491 87 R N 1.439 121.920 120.500 -0.032 0.000 2.950 87 R HA 0.135 4.475 4.340 0.000 0.000 0.277 87 R C 0.250 176.531 176.300 -0.031 0.000 0.984 87 R CA 0.577 56.656 56.100 -0.036 0.000 1.163 87 R CB -0.038 30.233 30.300 -0.049 0.000 1.094 87 R HN 0.280 nan 8.270 nan 0.000 0.482 88 S N 0.566 116.246 115.700 -0.034 0.000 2.558 88 S HA 0.088 4.558 4.470 0.000 0.000 0.288 88 S C 0.178 174.759 174.600 -0.032 0.000 1.318 88 S CA -0.270 57.911 58.200 -0.031 0.000 1.056 88 S CB 0.187 63.366 63.200 -0.036 0.000 0.853 88 S HN 0.422 nan 8.310 nan 0.000 0.505 89 L N 1.646 122.857 121.223 -0.019 0.000 2.529 89 L HA 0.418 4.758 4.340 0.000 0.000 0.246 89 L C 1.052 177.930 176.870 0.013 0.000 1.394 89 L CA -0.661 54.174 54.840 -0.008 0.000 0.906 89 L CB 0.379 42.439 42.059 0.001 0.000 1.170 89 L HN 0.894 nan 8.230 nan 0.000 0.501 90 A N 0.197 123.017 122.820 0.001 0.000 2.277 90 A HA -0.157 4.163 4.320 0.000 0.000 0.208 90 A C 1.651 179.323 177.584 0.146 0.000 1.202 90 A CA 1.041 53.108 52.037 0.049 0.000 0.762 90 A CB -0.484 18.503 19.000 -0.022 0.000 0.770 90 A HN 0.788 nan 8.150 nan 0.000 0.487 91 D N -0.312 120.154 120.400 0.111 0.000 2.348 91 D HA -0.096 4.544 4.640 0.000 0.000 0.248 91 D C -0.443 175.979 176.300 0.204 0.000 1.142 91 D CA 0.089 54.187 54.000 0.164 0.000 0.904 91 D CB -0.359 40.495 40.800 0.091 0.000 0.901 91 D HN 0.229 nan 8.370 nan 0.000 0.523 92 D N 0.406 120.910 120.400 0.174 0.000 2.801 92 D HA -0.010 4.630 4.640 0.000 0.000 0.249 92 D C -0.644 175.410 176.300 -0.410 0.000 1.273 92 D CA 0.510 54.454 54.000 -0.094 0.000 0.953 92 D CB -0.353 40.335 40.800 -0.188 0.000 1.134 92 D HN 0.379 nan 8.370 nan 0.000 0.449 93 Y N -1.350 118.954 120.300 0.007 0.000 2.829 93 Y HA 0.171 4.721 4.550 0.000 0.000 0.322 93 Y C 0.982 176.881 175.900 -0.003 0.000 1.357 93 Y CA -1.076 57.027 58.100 0.004 0.000 1.081 93 Y CB 0.819 39.277 38.460 -0.003 0.000 1.339 93 Y HN -0.296 nan 8.280 nan 0.000 0.469 94 D N -1.076 119.411 120.400 0.145 0.000 2.652 94 D HA -0.008 4.632 4.640 0.000 0.000 0.261 94 D C -0.471 175.806 176.300 -0.039 0.000 1.024 94 D CA 0.782 54.804 54.000 0.038 0.000 0.958 94 D CB -0.009 40.819 40.800 0.045 0.000 1.113 94 D HN 0.399 nan 8.370 nan 0.000 0.471 95 Y N 1.200 121.309 120.300 -0.318 0.000 2.327 95 Y HA 0.327 4.877 4.550 0.000 0.000 0.336 95 Y C -0.461 175.327 175.900 -0.187 0.000 1.035 95 Y CA -0.421 57.484 58.100 -0.325 0.000 1.165 95 Y CB 1.044 39.151 38.460 -0.589 0.000 1.181 95 Y HN -0.337 nan 8.280 nan 0.000 0.494 96 V N 7.566 127.655 119.914 0.291 0.000 2.462 96 V HA 0.153 4.273 4.120 0.000 0.000 0.257 96 V C -0.046 176.142 176.094 0.156 0.000 0.944 96 V CA -0.565 61.822 62.300 0.145 0.000 0.903 96 V CB 0.196 32.103 31.823 0.140 0.000 1.128 96 V HN 0.923 nan 8.190 nan 0.000 0.486 97 M N 1.758 121.340 119.600 -0.030 0.000 1.921 97 M HA 0.511 4.991 4.480 0.000 0.000 0.243 97 M C -0.479 175.889 176.300 0.113 0.000 1.280 97 M CA -0.059 55.154 55.300 -0.144 0.000 0.988 97 M CB 0.687 32.766 32.600 -0.868 0.000 1.336 97 M HN 0.513 nan 8.290 nan 0.000 0.496 98 Y N -0.588 119.789 120.300 0.129 0.000 2.294 98 Y HA 0.494 5.044 4.550 0.000 0.000 0.316 98 Y C -1.021 175.078 175.900 0.332 0.000 1.265 98 Y CA -0.480 57.754 58.100 0.224 0.000 1.149 98 Y CB 0.507 38.855 38.460 -0.188 0.000 1.293 98 Y HN 0.682 nan 8.280 nan 0.000 0.416 99 G N 2.409 111.186 108.800 -0.037 0.000 3.198 99 G HA2 0.651 4.611 3.960 0.000 0.000 0.166 99 G HA3 0.651 4.611 3.960 0.000 0.000 0.166 99 G C -1.088 173.560 174.900 -0.420 0.000 1.134 99 G CA -0.165 44.654 45.100 -0.469 0.000 0.941 99 G HN 0.585 nan 8.290 nan 0.000 0.639 100 T N -0.460 113.872 114.554 -0.370 0.000 2.812 100 T HA 0.695 5.045 4.350 0.000 0.000 0.294 100 T C -0.965 173.501 174.700 -0.389 0.000 1.159 100 T CA 0.171 62.120 62.100 -0.251 0.000 1.008 100 T CB 1.790 70.495 68.868 -0.272 0.000 1.289 100 T HN 1.154 nan 8.240 nan 0.000 0.514 101 A N 0.749 123.221 122.820 -0.581 0.000 2.287 101 A HA 0.726 5.046 4.320 0.000 0.000 0.317 101 A C 0.099 177.593 177.584 -0.151 0.000 1.220 101 A CA -0.885 50.662 52.037 -0.816 0.000 0.835 101 A CB 0.240 18.382 19.000 -1.430 0.000 1.180 101 A HN 0.954 nan 8.150 nan 0.000 0.500 102 Y N 2.038 122.183 120.300 -0.258 0.000 2.380 102 Y HA 0.365 4.915 4.550 0.000 0.000 0.255 102 Y C 1.118 176.971 175.900 -0.078 0.000 1.051 102 Y CA -0.454 57.542 58.100 -0.174 0.000 1.097 102 Y CB -0.404 37.956 38.460 -0.166 0.000 1.034 102 Y HN 0.471 nan 8.280 nan 0.000 0.479 103 K N 0.236 120.596 120.400 -0.067 0.000 2.118 103 K HA 0.216 4.536 4.320 0.000 0.000 0.264 103 K C -1.664 175.190 176.600 0.423 0.000 1.000 103 K CA -0.650 55.658 56.287 0.035 0.000 0.929 103 K CB 0.665 33.056 32.500 -0.182 0.000 1.021 103 K HN 0.225 nan 8.250 nan 0.000 0.463 104 F N 2.418 122.366 119.950 -0.003 0.000 2.627 104 F HA 0.218 4.745 4.527 0.000 0.000 0.329 104 F C 0.467 176.282 175.800 0.025 0.000 1.378 104 F CA -0.851 57.157 58.000 0.013 0.000 1.134 104 F CB -0.014 38.980 39.000 -0.009 0.000 1.229 104 F HN 0.647 nan 8.300 nan 0.000 0.537 105 E N 1.014 121.337 120.200 0.205 0.000 2.492 105 E HA -0.048 4.302 4.350 0.000 0.000 0.266 105 E C -0.300 176.327 176.600 0.044 0.000 1.187 105 E CA 0.536 57.016 56.400 0.134 0.000 1.036 105 E CB 0.578 30.415 29.700 0.229 0.000 0.994 105 E HN 0.394 nan 8.360 nan 0.000 0.468 106 E N 1.579 121.797 120.200 0.030 0.000 2.518 106 E HA 0.163 4.513 4.350 0.000 0.000 0.240 106 E C -1.178 175.419 176.600 -0.005 0.000 0.996 106 E CA -0.365 56.036 56.400 0.003 0.000 0.768 106 E CB 1.547 31.256 29.700 0.016 0.000 1.329 106 E HN 0.221 nan 8.360 nan 0.000 0.408 107 V N 3.327 123.225 119.914 -0.026 0.000 2.106 107 V HA -0.100 4.020 4.120 0.000 0.000 0.235 107 V C 0.886 176.969 176.094 -0.019 0.000 1.454 107 V CA 0.609 62.895 62.300 -0.024 0.000 1.458 107 V CB -1.987 29.809 31.823 -0.044 0.000 1.506 107 V HN 0.901 nan 8.190 nan 0.000 0.498 108 S N 2.464 118.159 115.700 -0.008 0.000 2.865 108 S HA -0.409 4.061 4.470 0.000 0.000 0.630 108 S C 1.200 175.796 174.600 -0.007 0.000 3.160 108 S CA 1.260 59.458 58.200 -0.005 0.000 3.629 108 S CB -0.851 62.347 63.200 -0.004 0.000 0.312 108 S HN 0.708 nan 8.310 nan 0.000 1.632 109 K N 0.807 121.205 120.400 -0.003 0.000 6.280 109 K HA -0.373 3.947 4.320 0.000 0.000 0.381 109 K C 0.938 177.538 176.600 -0.000 0.000 0.627 109 K CA 2.761 59.047 56.287 -0.002 0.000 1.297 109 K CB -1.372 31.126 32.500 -0.004 0.000 0.809 109 K HN 1.059 nan 8.250 nan 0.000 0.885 110 D N -2.143 118.253 120.400 -0.006 0.000 2.599 110 D HA -0.004 4.636 4.640 0.000 0.000 0.472 110 D C 0.153 176.439 176.300 -0.024 0.000 1.161 110 D CA -0.049 53.947 54.000 -0.006 0.000 1.048 110 D CB -0.706 40.097 40.800 0.005 0.000 1.602 110 D HN 0.235 nan 8.370 nan 0.000 0.380 111 L N 2.275 123.479 121.223 -0.032 0.000 3.053 111 L HA 0.251 4.591 4.340 0.000 0.000 0.244 111 L C 0.903 177.725 176.870 -0.079 0.000 1.430 111 L CA 0.212 55.018 54.840 -0.056 0.000 1.143 111 L CB -0.917 41.114 42.059 -0.047 0.000 1.539 111 L HN -0.012 nan 8.230 nan 0.000 0.442 112 I N 1.127 121.647 120.570 -0.084 0.000 3.003 112 I HA 0.028 4.198 4.170 0.000 0.000 0.294 112 I C 0.795 176.806 176.117 -0.177 0.000 1.237 112 I CA 0.384 61.619 61.300 -0.107 0.000 1.417 112 I CB 0.562 38.501 38.000 -0.102 0.000 1.340 112 I HN 0.384 nan 8.210 nan 0.000 0.594 113 A N 5.778 128.468 122.820 -0.217 0.000 2.414 113 A HA 0.605 4.925 4.320 0.000 0.000 0.286 113 A C -0.730 176.603 177.584 -0.419 0.000 1.073 113 A CA -0.568 51.272 52.037 -0.329 0.000 0.727 113 A CB 1.236 20.030 19.000 -0.343 0.000 1.215 113 A HN 0.512 nan 8.150 nan 0.000 0.430 114 V N 0.117 119.752 119.914 -0.465 0.000 2.617 114 V HA 0.797 4.918 4.120 0.000 0.000 0.298 114 V C -0.945 174.973 176.094 -0.294 0.000 1.048 114 V CA -0.827 61.218 62.300 -0.425 0.000 0.964 114 V CB 0.738 32.148 31.823 -0.687 0.000 1.004 114 V HN 0.628 nan 8.190 nan 0.000 0.466 115 Y N 2.999 123.190 120.300 -0.182 0.000 2.331 115 Y HA 0.711 5.261 4.550 0.000 0.000 0.338 115 Y C -0.536 175.367 175.900 0.005 0.000 0.992 115 Y CA -0.615 57.356 58.100 -0.215 0.000 1.121 115 Y CB 1.502 39.500 38.460 -0.769 0.000 1.184 115 Y HN 0.663 nan 8.280 nan 0.000 0.469 116 Y N 0.924 121.355 120.300 0.219 0.000 2.409 116 Y HA 0.559 5.109 4.550 0.000 0.000 0.343 116 Y C 0.022 175.847 175.900 -0.125 0.000 0.973 116 Y CA -0.620 57.514 58.100 0.057 0.000 1.064 116 Y CB 2.467 40.828 38.460 -0.165 0.000 1.207 116 Y HN 0.564 nan 8.280 nan 0.000 0.452 117 S N 2.680 118.172 115.700 -0.346 0.000 2.568 117 S HA 0.741 5.211 4.470 0.000 0.000 0.293 117 S C -1.706 172.407 174.600 -0.812 0.000 1.089 117 S CA -0.523 57.369 58.200 -0.514 0.000 0.945 117 S CB 0.511 63.376 63.200 -0.559 0.000 1.077 117 S HN 0.390 nan 8.310 nan 0.000 0.485 118 F N 2.316 122.216 119.950 -0.084 0.000 2.443 118 F HA 0.470 4.997 4.527 0.000 0.000 0.369 118 F C 1.450 177.164 175.800 -0.143 0.000 1.090 118 F CA -0.411 57.514 58.000 -0.124 0.000 1.129 118 F CB 0.952 39.909 39.000 -0.073 0.000 1.367 118 F HN 0.878 nan 8.300 nan 0.000 0.465 119 G N 1.202 109.939 108.800 -0.105 0.000 2.271 119 G HA2 -0.219 3.741 3.960 0.000 0.000 0.277 119 G HA3 -0.219 3.741 3.960 0.000 0.000 0.277 119 G C 1.081 175.938 174.900 -0.072 0.000 1.004 119 G CA 1.149 46.183 45.100 -0.109 0.000 0.679 119 G HN 1.258 nan 8.290 nan 0.000 0.540 120 G N -1.489 107.293 108.800 -0.030 0.000 4.212 120 G HA2 0.256 4.216 3.960 0.000 0.000 0.199 120 G HA3 0.256 4.216 3.960 0.000 0.000 0.199 120 G C 0.295 175.223 174.900 0.046 0.000 0.986 120 G CA -0.030 45.063 45.100 -0.012 0.000 0.985 120 G HN 0.633 nan 8.290 nan 0.000 0.378 121 L N 2.724 124.024 121.223 0.127 0.000 2.371 121 L HA 0.583 4.923 4.340 0.000 0.000 0.272 121 L C 0.249 177.274 176.870 0.258 0.000 1.124 121 L CA -0.439 54.521 54.840 0.201 0.000 0.816 121 L CB 1.241 43.428 42.059 0.214 0.000 1.129 121 L HN 0.090 nan 8.230 nan 0.000 0.448 122 L N 3.014 124.375 121.223 0.230 0.000 2.376 122 L HA 0.733 5.073 4.340 0.000 0.000 0.267 122 L C -0.228 176.817 176.870 0.291 0.000 1.035 122 L CA -0.696 54.295 54.840 0.251 0.000 0.800 122 L CB 1.718 43.942 42.059 0.276 0.000 1.290 122 L HN 0.646 nan 8.230 nan 0.000 0.462 123 M N 1.202 120.973 119.600 0.285 0.000 2.449 123 M HA 0.424 4.904 4.480 0.000 0.000 0.291 123 M C -2.044 174.325 176.300 0.116 0.000 1.148 123 M CA -0.493 54.929 55.300 0.204 0.000 0.925 123 M CB 2.720 35.491 32.600 0.285 0.000 1.767 123 M HN 0.673 nan 8.290 nan 0.000 0.503 124 R N 3.318 123.795 120.500 -0.038 0.000 2.651 124 R HA 0.720 5.060 4.340 0.000 0.000 0.278 124 R C -2.260 173.888 176.300 -0.254 0.000 1.010 124 R CA -0.558 55.393 56.100 -0.247 0.000 0.896 124 R CB 2.309 32.358 30.300 -0.419 0.000 1.211 124 R HN 0.779 nan 8.270 nan 0.000 0.456 125 L N 1.299 122.334 121.223 -0.314 0.000 2.464 125 L HA 0.672 5.012 4.340 0.000 0.000 0.264 125 L C -1.026 175.684 176.870 -0.267 0.000 1.062 125 L CA -0.219 54.457 54.840 -0.274 0.000 0.935 125 L CB 1.606 43.462 42.059 -0.340 0.000 1.603 125 L HN 0.836 nan 8.230 nan 0.000 0.528 126 E N -1.634 118.436 120.200 -0.216 0.000 2.472 126 E HA 0.482 4.832 4.350 0.000 0.000 0.290 126 E C -0.879 175.618 176.600 -0.172 0.000 1.059 126 E CA 0.347 56.636 56.400 -0.186 0.000 0.861 126 E CB 1.063 30.681 29.700 -0.137 0.000 1.213 126 E HN 0.864 nan 8.360 nan 0.000 0.425 127 G N 2.765 111.461 108.800 -0.174 0.000 1.800 127 G HA2 -0.025 3.935 3.960 0.000 0.000 0.054 127 G HA3 -0.025 3.935 3.960 0.000 0.000 0.054 127 G C 0.070 174.876 174.900 -0.156 0.000 0.844 127 G CA 0.499 45.485 45.100 -0.189 0.000 1.105 127 G HN 0.595 nan 8.290 nan 0.000 0.327 128 N N -1.912 116.669 118.700 -0.198 0.000 2.444 128 N HA -0.093 4.647 4.740 0.000 0.000 0.335 128 N C 0.652 176.173 175.510 0.019 0.000 1.190 128 N CA 0.976 53.981 53.050 -0.074 0.000 2.067 128 N CB -0.541 37.942 38.487 -0.007 0.000 2.132 128 N HN 0.799 nan 8.380 nan 0.000 1.114 129 Y N 1.588 121.924 120.300 0.059 0.000 2.740 129 Y HA 0.597 5.147 4.550 0.000 0.000 0.356 129 Y C 0.593 176.571 175.900 0.131 0.000 1.101 129 Y CA -0.383 57.767 58.100 0.083 0.000 1.477 129 Y CB -0.315 38.193 38.460 0.081 0.000 1.296 129 Y HN -0.134 nan 8.280 nan 0.000 0.507 130 R N 0.264 120.854 120.500 0.151 0.000 2.509 130 R HA 0.162 4.502 4.340 0.000 0.000 0.300 130 R C 0.893 177.248 176.300 0.091 0.000 0.985 130 R CA -0.237 55.933 56.100 0.116 0.000 1.092 130 R CB -0.464 29.763 30.300 -0.122 0.000 1.237 130 R HN 0.392 nan 8.270 nan 0.000 0.546 131 N N 1.210 119.977 118.700 0.112 0.000 1.997 131 N HA -0.214 4.526 4.740 0.000 0.000 0.183 131 N C 1.325 176.899 175.510 0.106 0.000 1.096 131 N CA 1.315 54.423 53.050 0.096 0.000 0.929 131 N CB -0.447 38.100 38.487 0.100 0.000 1.037 131 N HN 0.131 nan 8.380 nan 0.000 0.519 132 L N 1.208 122.494 121.223 0.104 0.000 2.642 132 L HA -0.059 4.281 4.340 0.000 0.000 0.236 132 L C 1.688 178.625 176.870 0.110 0.000 1.169 132 L CA 0.386 55.285 54.840 0.098 0.000 0.851 132 L CB -0.350 41.757 42.059 0.079 0.000 0.968 132 L HN 0.258 nan 8.230 nan 0.000 0.453 133 N N -0.721 118.058 118.700 0.132 0.000 2.436 133 N HA -0.043 4.697 4.740 0.000 0.000 0.178 133 N C 0.788 176.387 175.510 0.148 0.000 1.026 133 N CA 0.375 53.513 53.050 0.147 0.000 0.880 133 N CB 0.103 38.708 38.487 0.196 0.000 1.061 133 N HN 0.202 nan 8.380 nan 0.000 0.434 134 N N 1.817 120.599 118.700 0.136 0.000 2.406 134 N HA 0.115 4.855 4.740 0.000 0.000 0.251 134 N C -0.842 174.807 175.510 0.232 0.000 1.069 134 N CA -0.108 53.027 53.050 0.142 0.000 0.947 134 N CB 0.539 39.043 38.487 0.029 0.000 1.111 134 N HN -0.028 nan 8.380 nan 0.000 0.497 135 L N 3.256 124.637 121.223 0.264 0.000 2.439 135 L HA 0.307 4.647 4.340 0.000 0.000 0.259 135 L C 1.752 178.858 176.870 0.393 0.000 1.129 135 L CA -0.270 54.730 54.840 0.267 0.000 0.803 135 L CB 0.696 42.863 42.059 0.180 0.000 1.161 135 L HN 0.394 nan 8.230 nan 0.000 0.462 136 K N 0.059 120.567 120.400 0.180 0.000 2.525 136 K HA 0.035 4.355 4.320 0.000 0.000 0.192 136 K C 0.202 176.735 176.600 -0.111 0.000 1.029 136 K CA 0.050 56.202 56.287 -0.224 0.000 1.029 136 K CB -0.061 32.108 32.500 -0.553 0.000 0.814 136 K HN 0.542 nan 8.250 nan 0.000 0.503 137 Q N 1.046 120.885 119.800 0.065 0.000 2.616 137 Q HA -0.163 4.177 4.340 0.000 0.000 0.269 137 Q C 1.260 177.302 176.000 0.071 0.000 1.148 137 Q CA 0.655 56.501 55.803 0.073 0.000 1.003 137 Q CB 0.400 29.222 28.738 0.140 0.000 1.322 137 Q HN 0.282 nan 8.270 nan 0.000 0.518 138 E N 1.159 121.396 120.200 0.061 0.000 2.038 138 E HA -0.108 4.242 4.350 0.000 0.000 0.190 138 E C -0.216 176.497 176.600 0.187 0.000 0.967 138 E CA 0.017 56.438 56.400 0.035 0.000 0.816 138 E CB 0.187 29.883 29.700 -0.007 0.000 0.784 138 E HN 0.528 nan 8.360 nan 0.000 0.456 139 N N 1.017 119.863 118.700 0.243 0.000 2.236 139 N HA 0.039 4.779 4.740 0.000 0.000 0.238 139 N C -0.495 175.244 175.510 0.381 0.000 1.244 139 N CA 1.473 54.757 53.050 0.390 0.000 0.848 139 N CB 0.765 39.397 38.487 0.242 0.000 1.094 139 N HN 0.423 nan 8.380 nan 0.000 0.448 140 A N 1.594 124.616 122.820 0.338 0.000 0.997 140 A HA 0.168 4.488 4.320 0.000 0.000 0.195 140 A C -1.676 176.057 177.584 0.249 0.000 0.983 140 A CA -0.772 51.422 52.037 0.262 0.000 0.682 140 A CB -0.937 18.214 19.000 0.252 0.000 0.541 140 A HN 0.448 nan 8.150 nan 0.000 0.351 141 Y N 1.478 121.819 120.300 0.068 0.000 2.335 141 Y HA 0.528 5.078 4.550 0.000 0.000 0.331 141 Y C 0.623 176.542 175.900 0.031 0.000 1.094 141 Y CA -0.258 57.878 58.100 0.061 0.000 1.253 141 Y CB 0.949 39.355 38.460 -0.089 0.000 1.203 141 Y HN 0.728 nan 8.280 nan 0.000 0.508 142 L N 4.088 125.407 121.223 0.161 0.000 2.416 142 L HA 0.730 5.070 4.340 0.000 0.000 0.262 142 L C -1.292 175.495 176.870 -0.138 0.000 1.093 142 L CA -0.613 54.210 54.840 -0.028 0.000 0.801 142 L CB 0.955 42.913 42.059 -0.168 0.000 1.191 142 L HN 0.535 nan 8.230 nan 0.000 0.459 143 L N 3.735 124.821 121.223 -0.229 0.000 2.540 143 L HA 0.652 4.992 4.340 0.000 0.000 0.256 143 L C -0.888 175.863 176.870 -0.197 0.000 1.001 143 L CA -0.141 54.507 54.840 -0.320 0.000 0.843 143 L CB 1.878 43.432 42.059 -0.841 0.000 1.436 143 L HN 0.486 nan 8.230 nan 0.000 0.410 144 I N 0.461 121.001 120.570 -0.051 0.000 3.195 144 I HA 0.760 4.930 4.170 0.000 0.000 0.313 144 I C -1.262 174.958 176.117 0.172 0.000 1.237 144 I CA -0.851 60.464 61.300 0.026 0.000 0.963 144 I CB 2.821 40.688 38.000 -0.223 0.000 1.278 144 I HN 0.730 nan 8.210 nan 0.000 0.460 145 R N 1.998 122.604 120.500 0.177 0.000 2.725 145 R HA 0.784 5.124 4.340 0.000 0.000 0.254 145 R C -1.241 175.201 176.300 0.236 0.000 1.076 145 R CA -0.972 55.240 56.100 0.187 0.000 0.940 145 R CB 1.882 32.248 30.300 0.109 0.000 1.260 145 R HN 0.773 nan 8.270 nan 0.000 0.466 146 R N 0.000 120.652 120.500 0.253 0.000 2.786 146 R HA 0.000 4.340 4.340 0.000 0.000 0.208 146 R CA 0.000 56.224 56.100 0.207 0.000 0.921 146 R CB 0.000 30.387 30.300 0.146 0.000 0.687 146 R HN 0.000 nan 8.270 nan 0.000 0.535