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 3doy_1_F DATA FIRST_RESID 11 DATA SEQUENCE QFFIEHILQI LPHRYPMLLV DRITELQANQ KIVAYKNITF NEDVFNGHFP DATA SEQUENCE NKPIFPGVLI VEGMAQSGGF LAFTSLWGFD PEIAKTKIVY FMTIDKVKFR DATA SEQUENCE IPVTPGDRLE YHLEVLKHKG MIWQVGGTAQ VDGKVVAEAE LKAMIAER 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 11 Q HA 0.000 nan 4.340 nan 0.000 0.214 11 Q C 0.000 175.647 176.000 -0.588 0.000 1.003 11 Q CA 0.000 55.583 55.803 -0.367 0.000 1.022 11 Q CB 0.000 28.506 28.738 -0.387 0.000 1.108 12 F N 1.091 120.842 119.950 -0.332 0.000 2.449 12 F HA 0.564 5.136 4.527 0.075 0.000 0.342 12 F C -0.413 175.282 175.800 -0.174 0.000 1.127 12 F CA -0.467 57.448 58.000 -0.140 0.000 0.975 12 F CB 0.859 39.758 39.000 -0.167 0.000 1.146 12 F HN 0.339 nan 8.300 nan 0.000 0.444 13 F N 2.344 122.591 119.950 0.494 0.000 2.364 13 F HA 0.315 4.884 4.527 0.069 0.000 0.316 13 F C 1.580 177.415 175.800 0.059 0.000 1.133 13 F CA -0.637 57.447 58.000 0.140 0.000 1.051 13 F CB 0.271 39.295 39.000 0.040 0.000 1.342 13 F HN 0.376 nan 8.300 nan 0.000 0.507 14 I N 1.134 121.802 120.570 0.164 0.000 2.185 14 I HA -0.321 3.897 4.170 0.079 0.000 0.246 14 I C 2.113 178.273 176.117 0.071 0.000 1.088 14 I CA 1.831 63.175 61.300 0.073 0.000 1.347 14 I CB -0.674 37.356 38.000 0.050 0.000 1.041 14 I HN 0.702 nan 8.210 nan 0.000 0.415 15 E N -1.037 119.173 120.200 0.016 0.000 2.085 15 E HA -0.292 4.105 4.350 0.079 0.000 0.194 15 E C 2.025 178.651 176.600 0.044 0.000 0.994 15 E CA 2.075 58.448 56.400 -0.044 0.000 0.801 15 E CB -0.801 28.794 29.700 -0.174 0.000 0.743 15 E HN 0.679 nan 8.360 nan 0.000 0.453 16 H N 0.606 119.857 119.070 0.302 0.000 2.363 16 H HA 0.047 4.650 4.556 0.079 0.000 0.301 16 H C 2.157 177.772 175.328 0.479 0.000 1.074 16 H CA 1.248 57.603 56.048 0.511 0.000 1.354 16 H CB -0.068 30.024 29.762 0.550 0.000 1.397 16 H HN 0.056 nan 8.280 nan 0.000 0.516 17 I N 0.636 121.443 120.570 0.394 0.000 2.264 17 I HA -0.275 3.943 4.170 0.079 0.000 0.248 17 I C 1.863 178.086 176.117 0.176 0.000 1.111 17 I CA 1.164 62.611 61.300 0.244 0.000 1.382 17 I CB -0.234 37.785 38.000 0.033 0.000 1.060 17 I HN 0.240 nan 8.210 nan 0.000 0.418 18 L N -0.087 121.214 121.223 0.130 0.000 2.131 18 L HA -0.228 4.159 4.340 0.079 0.000 0.210 18 L C 2.506 179.392 176.870 0.026 0.000 1.092 18 L CA 1.315 56.195 54.840 0.066 0.000 0.759 18 L CB -0.484 41.606 42.059 0.052 0.000 0.903 18 L HN 0.324 nan 8.230 nan 0.000 0.435 19 Q N -0.721 119.118 119.800 0.065 0.000 2.297 19 Q HA -0.097 4.291 4.340 0.079 0.000 0.204 19 Q C 1.811 177.671 176.000 -0.233 0.000 0.962 19 Q CA 0.794 56.571 55.803 -0.044 0.000 0.879 19 Q CB 0.376 29.141 28.738 0.046 0.000 0.947 19 Q HN 0.477 nan 8.270 nan 0.000 0.462 20 I N -0.381 120.060 120.570 -0.214 0.000 3.136 20 I HA 0.050 4.268 4.170 0.079 0.000 0.262 20 I C 0.924 176.692 176.117 -0.580 0.000 1.132 20 I CA 0.463 61.471 61.300 -0.486 0.000 1.450 20 I CB -0.419 37.279 38.000 -0.503 0.000 1.315 20 I HN 0.080 nan 8.210 nan 0.000 0.460 21 L N 3.671 124.760 121.223 -0.222 0.000 2.380 21 L HA 0.142 4.529 4.340 0.079 0.000 0.273 21 L C -1.131 175.706 176.870 -0.055 0.000 1.138 21 L CA -0.984 53.803 54.840 -0.088 0.000 0.832 21 L CB 0.575 42.717 42.059 0.137 0.000 1.124 21 L HN 0.001 nan 8.230 nan 0.000 0.454 22 P HA -0.037 nan 4.420 nan 0.000 0.235 22 P C 0.055 177.292 177.300 -0.104 0.000 1.177 22 P CA 0.403 63.428 63.100 -0.125 0.000 0.785 22 P CB 0.158 31.746 31.700 -0.187 0.000 0.885 23 H N 0.655 119.702 119.070 -0.038 0.000 2.897 23 H HA 0.279 4.883 4.556 0.081 0.000 0.347 23 H C 1.114 176.437 175.328 -0.009 0.000 1.068 23 H CA 0.624 56.659 56.048 -0.023 0.000 1.426 23 H CB 0.327 30.079 29.762 -0.016 0.000 1.410 23 H HN -0.064 nan 8.280 nan 0.000 0.597 24 R N 0.848 121.414 120.500 0.110 0.000 2.885 24 R HA 0.204 4.592 4.340 0.079 0.000 0.260 24 R C -0.931 175.434 176.300 0.108 0.000 1.107 24 R CA -1.296 54.864 56.100 0.100 0.000 0.978 24 R CB 0.764 31.108 30.300 0.073 0.000 1.227 24 R HN 0.636 nan 8.270 nan 0.000 0.473 25 Y N 3.786 124.098 120.300 0.021 0.000 2.610 25 Y HA 0.081 4.670 4.550 0.064 0.000 0.332 25 Y C -1.124 174.780 175.900 0.006 0.000 1.201 25 Y CA -0.567 57.541 58.100 0.014 0.000 1.465 25 Y CB 0.587 39.052 38.460 0.008 0.000 1.283 25 Y HN 0.293 nan 8.280 nan 0.000 0.563 26 P HA 0.148 nan 4.420 nan 0.000 0.241 26 P C -0.388 176.684 177.300 -0.380 0.000 1.783 26 P CA 0.165 62.669 63.100 -0.993 0.000 1.052 26 P CB 0.354 31.322 31.700 -1.220 0.000 1.594 27 M N -0.109 119.394 119.600 -0.162 0.000 2.412 27 M HA 0.206 4.733 4.480 0.079 0.000 0.315 27 M C 0.013 176.328 176.300 0.025 0.000 1.092 27 M CA -0.575 54.696 55.300 -0.048 0.000 0.974 27 M CB 0.307 32.915 32.600 0.014 0.000 1.437 27 M HN 0.005 nan 8.290 nan 0.000 0.524 28 L N 2.014 123.251 121.223 0.023 0.000 2.270 28 L HA 0.363 4.751 4.340 0.079 0.000 0.286 28 L C -0.089 176.785 176.870 0.006 0.000 1.059 28 L CA 0.344 55.202 54.840 0.029 0.000 0.839 28 L CB 0.113 42.215 42.059 0.071 0.000 1.221 28 L HN 0.224 nan 8.230 nan 0.000 0.431 29 L N 5.950 127.158 121.223 -0.025 0.000 2.984 29 L HA 0.379 4.767 4.340 0.079 0.000 0.246 29 L C -0.602 176.305 176.870 0.062 0.000 1.268 29 L CA -0.282 54.587 54.840 0.047 0.000 1.054 29 L CB 0.105 42.233 42.059 0.116 0.000 1.393 29 L HN 0.320 nan 8.230 nan 0.000 0.532 30 V N -1.167 118.742 119.914 -0.008 0.000 2.525 30 V HA 0.273 4.441 4.120 0.079 0.000 0.299 30 V C -0.119 175.918 176.094 -0.095 0.000 1.034 30 V CA -0.481 61.809 62.300 -0.018 0.000 0.863 30 V CB 2.311 34.068 31.823 -0.109 0.000 0.999 30 V HN 0.075 nan 8.190 nan 0.000 0.423 31 D N 2.558 122.849 120.400 -0.181 0.000 2.338 31 D HA 0.174 4.862 4.640 0.079 0.000 0.208 31 D C 0.799 176.888 176.300 -0.350 0.000 0.997 31 D CA 0.629 54.488 54.000 -0.235 0.000 0.880 31 D CB 0.858 41.511 40.800 -0.245 0.000 0.980 31 D HN 0.474 nan 8.370 nan 0.000 0.509 32 R N 0.131 120.303 120.500 -0.547 0.000 2.634 32 R HA 0.297 4.685 4.340 0.079 0.000 0.263 32 R C -1.836 174.195 176.300 -0.448 0.000 1.060 32 R CA -0.532 55.242 56.100 -0.544 0.000 0.898 32 R CB 1.558 31.440 30.300 -0.697 0.000 1.253 32 R HN -0.228 nan 8.270 nan 0.000 0.461 33 I N 3.866 124.228 120.570 -0.347 0.000 2.330 33 I HA 0.169 4.386 4.170 0.079 0.000 0.289 33 I C 1.454 177.499 176.117 -0.120 0.000 1.001 33 I CA -0.300 60.861 61.300 -0.233 0.000 1.193 33 I CB 1.319 39.144 38.000 -0.292 0.000 1.345 33 I HN 0.886 nan 8.210 nan 0.000 0.461 34 T N 1.996 116.518 114.554 -0.052 0.000 3.031 34 T HA 0.230 4.627 4.350 0.079 0.000 0.254 34 T C 0.552 175.255 174.700 0.006 0.000 1.060 34 T CA 0.278 62.364 62.100 -0.022 0.000 1.135 34 T CB 0.382 69.267 68.868 0.028 0.000 0.896 34 T HN 0.570 nan 8.240 nan 0.000 0.472 35 E N 0.084 120.301 120.200 0.028 0.000 2.314 35 E HA 0.675 5.072 4.350 0.079 0.000 0.272 35 E C -2.076 174.583 176.600 0.098 0.000 0.884 35 E CA -0.921 55.515 56.400 0.060 0.000 0.753 35 E CB 2.767 32.493 29.700 0.044 0.000 1.213 35 E HN 0.134 nan 8.360 nan 0.000 0.432 36 L N 1.793 123.099 121.223 0.139 0.000 2.516 36 L HA 0.304 4.692 4.340 0.079 0.000 0.267 36 L C -1.792 175.154 176.870 0.127 0.000 0.957 36 L CA 0.006 54.941 54.840 0.159 0.000 0.860 36 L CB 1.785 44.013 42.059 0.282 0.000 1.265 36 L HN 0.502 nan 8.230 nan 0.000 0.403 37 Q N 4.637 124.494 119.800 0.094 0.000 2.397 37 Q HA 0.655 5.043 4.340 0.079 0.000 0.260 37 Q C -0.290 175.749 176.000 0.065 0.000 1.002 37 Q CA -0.775 55.075 55.803 0.078 0.000 0.716 37 Q CB 2.007 30.786 28.738 0.068 0.000 1.258 37 Q HN 0.873 nan 8.270 nan 0.000 0.477 38 A N 2.758 125.612 122.820 0.058 0.000 2.591 38 A HA -0.118 4.250 4.320 0.079 0.000 0.244 38 A C 0.459 178.075 177.584 0.053 0.000 1.031 38 A CA 1.012 53.073 52.037 0.040 0.000 0.767 38 A CB -0.489 18.534 19.000 0.038 0.000 0.942 38 A HN 1.076 nan 8.150 nan 0.000 0.514 39 N N 0.537 119.281 118.700 0.073 0.000 2.713 39 N HA -0.279 4.508 4.740 0.079 0.000 0.251 39 N C 0.800 176.356 175.510 0.077 0.000 1.117 39 N CA 1.757 54.854 53.050 0.078 0.000 0.770 39 N CB -0.738 37.768 38.487 0.031 0.000 1.137 39 N HN 0.869 nan 8.380 nan 0.000 0.566 40 Q N -0.572 119.276 119.800 0.081 0.000 2.517 40 Q HA 0.235 4.623 4.340 0.079 0.000 0.188 40 Q C -0.015 176.034 176.000 0.081 0.000 0.736 40 Q CA 0.376 56.223 55.803 0.074 0.000 0.834 40 Q CB 0.666 29.442 28.738 0.062 0.000 1.198 40 Q HN 0.394 nan 8.270 nan 0.000 0.596 41 K N -0.338 120.109 120.400 0.078 0.000 2.607 41 K HA 0.619 4.986 4.320 0.079 0.000 0.287 41 K C -1.718 174.926 176.600 0.073 0.000 0.996 41 K CA -0.737 55.599 56.287 0.081 0.000 0.876 41 K CB 1.813 34.365 32.500 0.087 0.000 1.496 41 K HN 0.155 nan 8.250 nan 0.000 0.415 42 I N 1.408 122.018 120.570 0.067 0.000 2.656 42 I HA 0.430 4.647 4.170 0.079 0.000 0.292 42 I C -1.810 174.316 176.117 0.015 0.000 1.144 42 I CA -1.008 60.321 61.300 0.048 0.000 1.038 42 I CB 2.243 40.270 38.000 0.045 0.000 1.244 42 I HN 0.508 nan 8.210 nan 0.000 0.420 43 V N 7.132 127.032 119.914 -0.023 0.000 2.448 43 V HA 0.948 5.115 4.120 0.079 0.000 0.295 43 V C -0.001 176.044 176.094 -0.082 0.000 1.025 43 V CA -0.134 62.083 62.300 -0.139 0.000 0.859 43 V CB 1.125 32.844 31.823 -0.172 0.000 0.988 43 V HN 0.889 nan 8.190 nan 0.000 0.431 44 A N 4.541 127.332 122.820 -0.049 0.000 2.568 44 A HA 1.044 5.412 4.320 0.079 0.000 0.291 44 A C -1.596 176.060 177.584 0.120 0.000 1.159 44 A CA -0.576 51.475 52.037 0.024 0.000 0.679 44 A CB 2.116 21.110 19.000 -0.010 0.000 1.285 44 A HN 1.405 nan 8.150 nan 0.000 0.428 45 Y N -1.250 119.018 120.300 -0.054 0.000 2.670 45 Y HA 0.830 5.408 4.550 0.047 0.000 0.334 45 Y C -0.983 174.865 175.900 -0.088 0.000 1.185 45 Y CA -1.010 56.973 58.100 -0.194 0.000 1.053 45 Y CB 1.440 39.777 38.460 -0.205 0.000 1.298 45 Y HN 0.757 nan 8.280 nan 0.000 0.459 46 K N 2.280 122.669 120.400 -0.018 0.000 2.535 46 K HA 0.400 4.767 4.320 0.079 0.000 0.250 46 K C -1.697 174.921 176.600 0.030 0.000 0.948 46 K CA -0.727 55.547 56.287 -0.021 0.000 0.796 46 K CB 1.407 33.934 32.500 0.043 0.000 1.216 46 K HN 0.882 nan 8.250 nan 0.000 0.432 47 N N 3.478 122.220 118.700 0.070 0.000 2.530 47 N HA 0.238 5.026 4.740 0.079 0.000 0.273 47 N C -0.450 175.039 175.510 -0.036 0.000 1.173 47 N CA -0.102 52.982 53.050 0.057 0.000 0.967 47 N CB 0.625 39.175 38.487 0.106 0.000 1.109 47 N HN 0.446 nan 8.380 nan 0.000 0.453 48 I N 1.022 121.559 120.570 -0.055 0.000 2.362 48 I HA 0.255 4.473 4.170 0.079 0.000 0.289 48 I C 0.741 176.901 176.117 0.070 0.000 0.994 48 I CA -0.328 60.946 61.300 -0.042 0.000 1.158 48 I CB 0.764 38.696 38.000 -0.115 0.000 1.315 48 I HN 0.287 nan 8.210 nan 0.000 0.451 49 T N 4.418 119.072 114.554 0.167 0.000 2.907 49 T HA 0.362 4.759 4.350 0.079 0.000 0.292 49 T C 0.623 175.450 174.700 0.213 0.000 1.043 49 T CA -0.399 61.795 62.100 0.157 0.000 1.003 49 T CB 1.056 70.008 68.868 0.141 0.000 1.084 49 T HN 0.354 nan 8.240 nan 0.000 0.483 50 F N 3.422 123.365 119.950 -0.011 0.000 2.269 50 F HA 0.121 4.682 4.527 0.057 0.000 0.301 50 F C 1.769 177.677 175.800 0.179 0.000 1.082 50 F CA 1.270 59.234 58.000 -0.060 0.000 1.360 50 F CB -0.104 38.841 39.000 -0.092 0.000 1.041 50 F HN 0.677 nan 8.300 nan 0.000 0.512 51 N N 1.280 120.062 118.700 0.136 0.000 2.581 51 N HA -0.059 4.728 4.740 0.079 0.000 0.230 51 N C -0.852 174.715 175.510 0.094 0.000 1.310 51 N CA 0.109 53.212 53.050 0.088 0.000 0.886 51 N CB -0.325 38.240 38.487 0.130 0.000 1.205 51 N HN 0.472 nan 8.380 nan 0.000 0.488 52 E N -0.258 120.013 120.200 0.118 0.000 2.210 52 E HA 0.030 4.427 4.350 0.079 0.000 0.266 52 E C -0.218 176.367 176.600 -0.024 0.000 0.883 52 E CA -0.670 55.786 56.400 0.094 0.000 0.761 52 E CB 1.730 31.497 29.700 0.113 0.000 1.156 52 E HN 0.083 nan 8.360 nan 0.000 0.412 53 D N 1.898 122.278 120.400 -0.034 0.000 2.190 53 D HA -0.160 4.528 4.640 0.079 0.000 0.200 53 D C 1.592 177.801 176.300 -0.152 0.000 0.992 53 D CA 1.070 55.033 54.000 -0.063 0.000 0.854 53 D CB 0.278 41.069 40.800 -0.015 0.000 0.936 53 D HN 0.288 nan 8.370 nan 0.000 0.462 54 V N 0.018 119.758 119.914 -0.290 0.000 2.380 54 V HA -0.276 3.892 4.120 0.079 0.000 0.251 54 V C 2.246 178.126 176.094 -0.357 0.000 1.063 54 V CA 1.562 63.615 62.300 -0.411 0.000 1.055 54 V CB -1.015 30.405 31.823 -0.673 0.000 0.657 54 V HN 0.203 nan 8.190 nan 0.000 0.455 55 F N 0.558 120.435 119.950 -0.121 0.000 2.333 55 F HA -0.092 4.465 4.527 0.050 0.000 0.300 55 F C 2.417 178.167 175.800 -0.083 0.000 1.083 55 F CA 0.964 58.897 58.000 -0.111 0.000 1.395 55 F CB -0.536 38.330 39.000 -0.224 0.000 1.056 55 F HN 0.190 nan 8.300 nan 0.000 0.529 56 N N 0.273 118.995 118.700 0.037 0.000 2.205 56 N HA -0.112 4.676 4.740 0.079 0.000 0.186 56 N C 1.997 177.544 175.510 0.062 0.000 1.015 56 N CA 1.477 54.557 53.050 0.050 0.000 0.862 56 N CB -0.474 38.023 38.487 0.016 0.000 0.986 56 N HN 0.359 nan 8.380 nan 0.000 0.429 57 G N -2.265 106.546 108.800 0.018 0.000 3.228 57 G HA2 -0.030 3.978 3.960 0.079 0.000 0.245 57 G HA3 -0.030 3.978 3.960 0.079 0.000 0.245 57 G C 0.058 174.927 174.900 -0.051 0.000 1.051 57 G CA -0.073 45.035 45.100 0.013 0.000 0.809 57 G HN 0.287 nan 8.290 nan 0.000 0.531 58 H N -0.253 118.676 119.070 -0.236 0.000 2.429 58 H HA 0.462 5.065 4.556 0.078 0.000 0.231 58 H C -1.492 173.627 175.328 -0.348 0.000 1.416 58 H CA -0.484 55.153 56.048 -0.684 0.000 1.443 58 H CB -0.144 29.204 29.762 -0.690 0.000 1.591 58 H HN 0.046 nan 8.280 nan 0.000 0.507 59 F N 1.276 121.302 119.950 0.128 0.000 2.611 59 F HA 0.431 5.007 4.527 0.083 0.000 0.324 59 F C -2.034 173.822 175.800 0.093 0.000 1.061 59 F CA -2.514 55.498 58.000 0.021 0.000 0.954 59 F CB 1.268 40.216 39.000 -0.086 0.000 1.301 59 F HN 0.241 nan 8.300 nan 0.000 0.482 60 P HA 0.131 nan 4.420 nan 0.000 0.264 60 P C -0.423 176.984 177.300 0.177 0.000 1.193 60 P CA 0.791 64.010 63.100 0.197 0.000 0.763 60 P CB 0.263 32.050 31.700 0.145 0.000 0.810 61 N N 0.213 119.014 118.700 0.169 0.000 2.900 61 N HA -0.236 4.551 4.740 0.079 0.000 0.240 61 N C -0.097 175.484 175.510 0.119 0.000 0.953 61 N CA 1.668 54.788 53.050 0.117 0.000 0.950 61 N CB -1.156 37.375 38.487 0.074 0.000 1.102 61 N HN 0.459 nan 8.380 nan 0.000 0.593 62 K N -0.414 120.096 120.400 0.184 0.000 2.832 62 K HA 0.285 4.652 4.320 0.079 0.000 0.243 62 K C -3.068 173.692 176.600 0.267 0.000 1.117 62 K CA -1.510 54.888 56.287 0.185 0.000 1.068 62 K CB 1.295 33.888 32.500 0.156 0.000 1.286 62 K HN -0.193 nan 8.250 nan 0.000 0.553 63 P HA 0.065 nan 4.420 nan 0.000 0.264 63 P C -0.850 176.604 177.300 0.258 0.000 1.236 63 P CA -0.074 63.138 63.100 0.186 0.000 0.811 63 P CB 0.273 31.897 31.700 -0.127 0.000 0.840 64 I N 4.832 125.700 120.570 0.497 0.000 2.468 64 I HA 0.221 4.439 4.170 0.079 0.000 0.284 64 I C -0.073 176.400 176.117 0.593 0.000 1.038 64 I CA -1.147 60.446 61.300 0.488 0.000 1.083 64 I CB 0.750 39.006 38.000 0.426 0.000 1.223 64 I HN 0.211 nan 8.210 nan 0.000 0.443 65 F N 8.874 129.076 119.950 0.421 0.000 2.571 65 F HA 0.245 4.834 4.527 0.104 0.000 0.384 65 F C -1.718 174.000 175.800 -0.136 0.000 1.058 65 F CA -1.381 56.699 58.000 0.134 0.000 1.200 65 F CB 0.372 39.477 39.000 0.176 0.000 1.077 65 F HN 0.292 nan 8.300 nan 0.000 0.558 66 P HA 0.012 nan 4.420 nan 0.000 0.261 66 P C 0.661 177.614 177.300 -0.578 0.000 1.183 66 P CA 0.653 63.161 63.100 -0.987 0.000 0.761 66 P CB 0.661 31.689 31.700 -1.122 0.000 0.785 67 G N 2.888 111.393 108.800 -0.491 0.000 2.442 67 G HA2 -0.249 3.759 3.960 0.079 0.000 0.219 67 G HA3 -0.249 3.759 3.960 0.079 0.000 0.219 67 G C 1.294 176.077 174.900 -0.196 0.000 1.141 67 G CA 1.037 45.776 45.100 -0.602 0.000 0.763 67 G HN 0.504 nan 8.290 nan 0.000 0.554 68 V N -1.234 118.550 119.914 -0.216 0.000 2.759 68 V HA 0.116 4.283 4.120 0.079 0.000 0.256 68 V C 2.478 178.519 176.094 -0.088 0.000 1.080 68 V CA 1.138 63.388 62.300 -0.083 0.000 1.101 68 V CB -0.377 31.362 31.823 -0.140 0.000 0.698 68 V HN 0.327 nan 8.190 nan 0.000 0.477 69 L N -0.742 120.347 121.223 -0.223 0.000 2.341 69 L HA 0.161 4.548 4.340 0.079 0.000 0.214 69 L C 2.475 179.426 176.870 0.136 0.000 1.115 69 L CA 0.887 55.608 54.840 -0.197 0.000 0.820 69 L CB -0.237 41.421 42.059 -0.668 0.000 0.944 69 L HN 0.267 nan 8.230 nan 0.000 0.452 70 I N -0.715 119.998 120.570 0.239 0.000 2.252 70 I HA -0.220 3.998 4.170 0.079 0.000 0.245 70 I C 2.403 178.742 176.117 0.370 0.000 1.102 70 I CA 0.924 62.506 61.300 0.471 0.000 1.385 70 I CB -0.145 38.150 38.000 0.493 0.000 1.064 70 I HN 0.003 nan 8.210 nan 0.000 0.414 71 V N 0.727 120.816 119.914 0.292 0.000 2.343 71 V HA -0.266 3.902 4.120 0.079 0.000 0.247 71 V C 2.494 178.719 176.094 0.218 0.000 1.051 71 V CA 2.037 64.482 62.300 0.241 0.000 1.036 71 V CB -0.655 31.296 31.823 0.213 0.000 0.654 71 V HN 0.411 nan 8.190 nan 0.000 0.451 72 E N 1.285 121.592 120.200 0.178 0.000 2.077 72 E HA -0.138 4.260 4.350 0.079 0.000 0.193 72 E C 2.212 178.803 176.600 -0.016 0.000 0.989 72 E CA 1.644 58.148 56.400 0.174 0.000 0.800 72 E CB -0.835 28.926 29.700 0.101 0.000 0.746 72 E HN 0.469 nan 8.360 nan 0.000 0.452 73 G N -0.035 108.735 108.800 -0.050 0.000 2.432 73 G HA2 -0.240 3.768 3.960 0.079 0.000 0.219 73 G HA3 -0.240 3.768 3.960 0.079 0.000 0.219 73 G C 1.573 175.870 174.900 -1.006 0.000 1.135 73 G CA 0.998 45.847 45.100 -0.418 0.000 0.767 73 G HN 0.269 nan 8.290 nan 0.000 0.550 74 M N 0.506 119.795 119.600 -0.518 0.000 2.236 74 M HA 0.155 4.683 4.480 0.079 0.000 0.266 74 M C 3.016 179.180 176.300 -0.227 0.000 1.070 74 M CA 1.080 56.168 55.300 -0.353 0.000 1.137 74 M CB -0.039 32.567 32.600 0.010 0.000 1.378 74 M HN 0.278 nan 8.290 nan 0.000 0.426 75 A N 0.198 122.930 122.820 -0.147 0.000 1.877 75 A HA -0.207 4.160 4.320 0.079 0.000 0.216 75 A C 1.997 179.426 177.584 -0.258 0.000 1.186 75 A CA 1.565 53.467 52.037 -0.226 0.000 0.620 75 A CB -0.709 18.065 19.000 -0.377 0.000 0.822 75 A HN 0.515 nan 8.150 nan 0.000 0.443 76 Q N -0.343 119.282 119.800 -0.291 0.000 2.096 76 Q HA -0.131 4.257 4.340 0.079 0.000 0.204 76 Q C 2.479 178.358 176.000 -0.202 0.000 0.982 76 Q CA 1.768 57.387 55.803 -0.306 0.000 0.850 76 Q CB -0.204 28.278 28.738 -0.427 0.000 0.901 76 Q HN 0.649 nan 8.270 nan 0.000 0.422 77 S N 0.096 115.631 115.700 -0.275 0.000 2.370 77 S HA -0.145 4.372 4.470 0.079 0.000 0.226 77 S C 1.889 176.442 174.600 -0.078 0.000 1.033 77 S CA 1.177 59.270 58.200 -0.178 0.000 1.011 77 S CB -0.542 62.527 63.200 -0.219 0.000 0.852 77 S HN 0.647 nan 8.310 nan 0.000 0.457 78 G N 1.000 109.733 108.800 -0.112 0.000 2.408 78 G HA2 -0.007 4.000 3.960 0.079 0.000 0.217 78 G HA3 -0.007 4.000 3.960 0.079 0.000 0.217 78 G C 1.430 176.237 174.900 -0.155 0.000 1.150 78 G CA 0.859 45.901 45.100 -0.096 0.000 0.776 78 G HN 0.556 nan 8.290 nan 0.000 0.542 79 G N 0.521 109.242 108.800 -0.133 0.000 2.446 79 G HA2 -0.234 3.774 3.960 0.079 0.000 0.217 79 G HA3 -0.234 3.774 3.960 0.079 0.000 0.217 79 G C 1.615 176.516 174.900 0.001 0.000 1.168 79 G CA 0.868 45.902 45.100 -0.109 0.000 0.771 79 G HN 0.362 nan 8.290 nan 0.000 0.551 80 F N 0.594 120.502 119.950 -0.069 0.000 2.171 80 F HA -0.024 4.555 4.527 0.087 0.000 0.300 80 F C 2.265 177.959 175.800 -0.175 0.000 1.090 80 F CA 1.204 59.163 58.000 -0.069 0.000 1.293 80 F CB -0.032 38.881 39.000 -0.145 0.000 1.013 80 F HN 0.130 nan 8.300 nan 0.000 0.486 81 L N 0.423 121.603 121.223 -0.071 0.000 2.093 81 L HA 0.019 4.406 4.340 0.079 0.000 0.208 81 L C 2.371 178.865 176.870 -0.626 0.000 1.085 81 L CA 1.963 56.668 54.840 -0.225 0.000 0.755 81 L CB -1.351 40.629 42.059 -0.132 0.000 0.904 81 L HN 0.122 nan 8.230 nan 0.000 0.435 82 A N -0.998 121.271 122.820 -0.918 0.000 1.873 82 A HA -0.166 4.202 4.320 0.079 0.000 0.215 82 A C 2.119 179.024 177.584 -1.132 0.000 1.186 82 A CA 1.670 52.672 52.037 -1.724 0.000 0.616 82 A CB -1.054 16.886 19.000 -1.766 0.000 0.823 82 A HN 0.406 nan 8.150 nan 0.000 0.442 83 F N 1.202 120.733 119.950 -0.699 0.000 2.069 83 F HA -0.222 4.352 4.527 0.079 0.000 0.298 83 F C 3.074 178.608 175.800 -0.442 0.000 1.113 83 F CA 2.246 59.974 58.000 -0.454 0.000 1.214 83 F CB -0.883 37.911 39.000 -0.344 0.000 0.978 83 F HN 0.396 nan 8.300 nan 0.000 0.474 84 T N -3.705 110.646 114.554 -0.338 0.000 2.821 84 T HA -0.122 4.275 4.350 0.079 0.000 0.267 84 T C 2.101 176.673 174.700 -0.214 0.000 1.046 84 T CA 1.445 63.378 62.100 -0.279 0.000 1.139 84 T CB -0.758 67.871 68.868 -0.397 0.000 0.871 84 T HN 0.128 nan 8.240 nan 0.000 0.454 85 S N 1.266 116.777 115.700 -0.315 0.000 2.402 85 S HA 0.087 4.604 4.470 0.079 0.000 0.229 85 S C 1.790 176.267 174.600 -0.205 0.000 1.021 85 S CA 0.581 58.661 58.200 -0.201 0.000 0.974 85 S CB -0.425 62.666 63.200 -0.182 0.000 0.800 85 S HN 0.221 nan 8.310 nan 0.000 0.484 86 L N -0.207 120.754 121.223 -0.437 0.000 2.068 86 L HA 0.154 4.542 4.340 0.079 0.000 0.204 86 L C 1.024 177.487 176.870 -0.677 0.000 1.076 86 L CA 1.486 55.898 54.840 -0.714 0.000 0.753 86 L CB -0.520 40.674 42.059 -1.443 0.000 0.910 86 L HN 0.479 nan 8.230 nan 0.000 0.439 87 W N -0.674 120.611 121.300 -0.025 0.000 2.499 87 W HA 0.561 5.267 4.660 0.077 0.000 0.362 87 W C 0.937 177.447 176.519 -0.016 0.000 0.945 87 W CA 0.272 57.611 57.345 -0.011 0.000 1.721 87 W CB -1.047 28.407 29.460 -0.010 0.000 1.156 87 W HN 0.206 nan 8.180 nan 0.000 0.547 88 G N 1.930 110.799 108.800 0.116 0.000 2.697 88 G HA2 -0.332 3.675 3.960 0.079 0.000 0.240 88 G HA3 -0.332 3.675 3.960 0.079 0.000 0.240 88 G C -0.877 174.096 174.900 0.122 0.000 1.346 88 G CA -0.541 44.630 45.100 0.118 0.000 0.887 88 G HN 0.114 nan 8.290 nan 0.000 0.569 89 F N 2.348 122.317 119.950 0.033 0.000 2.566 89 F HA 0.477 5.050 4.527 0.077 0.000 0.349 89 F C 0.333 176.158 175.800 0.041 0.000 1.245 89 F CA -0.252 57.759 58.000 0.019 0.000 1.169 89 F CB 0.403 39.475 39.000 0.119 0.000 1.470 89 F HN 0.342 nan 8.300 nan 0.000 0.634 90 D N 7.632 127.881 120.400 -0.251 0.000 2.438 90 D HA 0.266 4.954 4.640 0.079 0.000 0.257 90 D C -2.050 174.049 176.300 -0.334 0.000 1.148 90 D CA -1.975 51.913 54.000 -0.188 0.000 0.902 90 D CB 1.825 42.594 40.800 -0.051 0.000 1.062 90 D HN 0.209 nan 8.370 nan 0.000 0.518 91 P HA -0.094 nan 4.420 nan 0.000 0.218 91 P C 1.216 178.382 177.300 -0.224 0.000 1.149 91 P CA 0.694 63.596 63.100 -0.329 0.000 0.817 91 P CB 0.687 32.262 31.700 -0.209 0.000 0.785 92 E N -0.347 119.752 120.200 -0.169 0.000 2.031 92 E HA -0.121 4.277 4.350 0.079 0.000 0.193 92 E C 2.096 178.580 176.600 -0.193 0.000 0.994 92 E CA 1.117 57.429 56.400 -0.147 0.000 0.800 92 E CB -0.820 28.815 29.700 -0.108 0.000 0.752 92 E HN 0.306 nan 8.360 nan 0.000 0.447 93 I N 1.109 121.533 120.570 -0.244 0.000 2.286 93 I HA -0.244 3.973 4.170 0.079 0.000 0.248 93 I C 2.483 178.402 176.117 -0.330 0.000 1.115 93 I CA 0.973 62.054 61.300 -0.366 0.000 1.392 93 I CB -0.405 37.251 38.000 -0.574 0.000 1.065 93 I HN -0.013 nan 8.210 nan 0.000 0.418 94 A N 2.076 124.727 122.820 -0.282 0.000 1.940 94 A HA -0.242 4.125 4.320 0.079 0.000 0.219 94 A C 2.268 179.698 177.584 -0.256 0.000 1.176 94 A CA 2.007 53.853 52.037 -0.318 0.000 0.631 94 A CB -0.628 18.061 19.000 -0.519 0.000 0.814 94 A HN 0.589 nan 8.150 nan 0.000 0.446 95 K N 0.005 120.278 120.400 -0.213 0.000 2.515 95 K HA -0.075 4.293 4.320 0.079 0.000 0.196 95 K C 1.271 177.801 176.600 -0.117 0.000 1.038 95 K CA 1.635 57.828 56.287 -0.156 0.000 0.967 95 K CB -0.566 31.857 32.500 -0.128 0.000 0.780 95 K HN 0.496 nan 8.250 nan 0.000 0.483 96 T N -2.138 112.345 114.554 -0.119 0.000 3.037 96 T HA 0.146 4.544 4.350 0.079 0.000 0.251 96 T C 0.452 175.124 174.700 -0.048 0.000 1.079 96 T CA -0.449 61.598 62.100 -0.089 0.000 1.067 96 T CB 0.164 68.963 68.868 -0.114 0.000 0.948 96 T HN -0.030 nan 8.240 nan 0.000 0.496 97 K N 1.774 122.170 120.400 -0.007 0.000 2.139 97 K HA 0.728 5.095 4.320 0.079 0.000 0.243 97 K C 0.140 176.789 176.600 0.081 0.000 0.983 97 K CA -0.903 55.438 56.287 0.091 0.000 0.890 97 K CB 1.886 34.559 32.500 0.288 0.000 1.090 97 K HN 0.506 nan 8.250 nan 0.000 0.445 98 I N -3.251 117.348 120.570 0.049 0.000 3.343 98 I HA 0.620 4.838 4.170 0.079 0.000 0.315 98 I C -0.841 175.227 176.117 -0.082 0.000 1.153 98 I CA -1.440 59.810 61.300 -0.082 0.000 0.952 98 I CB 2.110 39.958 38.000 -0.254 0.000 1.287 98 I HN 0.063 nan 8.210 nan 0.000 0.472 99 V N 1.447 121.234 119.914 -0.212 0.000 2.638 99 V HA 0.463 4.631 4.120 0.079 0.000 0.306 99 V C -1.355 174.602 176.094 -0.229 0.000 1.052 99 V CA -0.427 61.790 62.300 -0.138 0.000 0.885 99 V CB 1.636 33.470 31.823 0.019 0.000 0.999 99 V HN 0.573 nan 8.190 nan 0.000 0.424 100 Y N 2.689 122.998 120.300 0.014 0.000 2.409 100 Y HA 0.580 5.178 4.550 0.081 0.000 0.339 100 Y C -0.152 175.784 175.900 0.060 0.000 1.033 100 Y CA -0.596 57.540 58.100 0.061 0.000 1.094 100 Y CB 1.843 40.339 38.460 0.060 0.000 1.210 100 Y HN 0.554 nan 8.280 nan 0.000 0.456 101 F N 3.209 123.287 119.950 0.214 0.000 2.427 101 F HA 0.190 4.762 4.527 0.076 0.000 0.352 101 F C 0.911 176.781 175.800 0.117 0.000 1.100 101 F CA 0.221 58.300 58.000 0.132 0.000 1.191 101 F CB 0.856 39.916 39.000 0.100 0.000 1.128 101 F HN 0.603 nan 8.300 nan 0.000 0.533 102 M N 1.293 121.082 119.600 0.315 0.000 2.906 102 M HA 0.114 4.641 4.480 0.079 0.000 0.252 102 M C 0.194 176.606 176.300 0.187 0.000 1.359 102 M CA 0.556 55.972 55.300 0.194 0.000 1.239 102 M CB 0.515 33.187 32.600 0.120 0.000 1.229 102 M HN 0.621 nan 8.290 nan 0.000 0.547 103 T N -0.986 113.701 114.554 0.222 0.000 2.883 103 T HA 0.742 5.140 4.350 0.079 0.000 0.301 103 T C -0.860 173.972 174.700 0.220 0.000 1.158 103 T CA -0.810 61.391 62.100 0.167 0.000 1.007 103 T CB 2.345 71.273 68.868 0.101 0.000 1.186 103 T HN 0.108 nan 8.240 nan 0.000 0.499 104 I N 1.106 121.756 120.570 0.133 0.000 2.607 104 I HA 0.661 4.878 4.170 0.079 0.000 0.290 104 I C -1.439 174.717 176.117 0.064 0.000 1.129 104 I CA -0.565 60.808 61.300 0.122 0.000 1.042 104 I CB 2.339 40.366 38.000 0.045 0.000 1.242 104 I HN 0.785 nan 8.210 nan 0.000 0.421 105 D N 4.080 124.514 120.400 0.056 0.000 2.609 105 D HA 0.358 5.045 4.640 0.079 0.000 0.239 105 D C -1.123 175.184 176.300 0.011 0.000 1.229 105 D CA -0.485 53.532 54.000 0.029 0.000 0.808 105 D CB 1.687 42.505 40.800 0.031 0.000 1.448 105 D HN 0.442 nan 8.370 nan 0.000 0.433 106 K N -0.063 120.335 120.400 -0.003 0.000 3.148 106 K HA -0.132 4.236 4.320 0.079 0.000 0.267 106 K C -0.183 176.382 176.600 -0.057 0.000 0.996 106 K CA 0.710 56.985 56.287 -0.020 0.000 0.737 106 K CB -1.828 30.666 32.500 -0.009 0.000 1.308 106 K HN 0.318 nan 8.250 nan 0.000 0.470 107 V N -1.361 118.498 119.914 -0.092 0.000 2.481 107 V HA 0.595 4.763 4.120 0.079 0.000 0.286 107 V C -0.170 175.737 176.094 -0.312 0.000 1.042 107 V CA -0.489 61.678 62.300 -0.221 0.000 0.928 107 V CB 1.484 33.157 31.823 -0.249 0.000 0.986 107 V HN 0.299 nan 8.190 nan 0.000 0.462 108 K N 5.210 125.352 120.400 -0.431 0.000 2.501 108 K HA 0.600 4.968 4.320 0.079 0.000 0.252 108 K C -1.770 174.550 176.600 -0.466 0.000 0.934 108 K CA -0.295 55.794 56.287 -0.331 0.000 0.797 108 K CB 2.446 34.874 32.500 -0.121 0.000 1.270 108 K HN 0.641 nan 8.250 nan 0.000 0.431 109 F N 1.736 121.724 119.950 0.063 0.000 2.427 109 F HA 0.443 5.017 4.527 0.078 0.000 0.346 109 F C 1.370 177.210 175.800 0.067 0.000 1.120 109 F CA -0.674 57.370 58.000 0.075 0.000 1.033 109 F CB 1.618 40.670 39.000 0.085 0.000 1.126 109 F HN 0.402 nan 8.300 nan 0.000 0.462 110 R N 2.074 122.700 120.500 0.210 0.000 2.164 110 R HA 0.413 4.801 4.340 0.079 0.000 0.198 110 R C -0.286 176.097 176.300 0.139 0.000 1.028 110 R CA 0.435 56.618 56.100 0.139 0.000 1.083 110 R CB 0.551 30.903 30.300 0.087 0.000 1.026 110 R HN 0.467 nan 8.270 nan 0.000 0.514 111 I N 2.756 123.419 120.570 0.154 0.000 2.498 111 I HA 0.300 4.517 4.170 0.079 0.000 0.290 111 I C -2.367 173.842 176.117 0.153 0.000 1.032 111 I CA -2.701 58.677 61.300 0.130 0.000 1.073 111 I CB 2.357 40.415 38.000 0.096 0.000 1.251 111 I HN -0.113 nan 8.210 nan 0.000 0.426 112 P HA 0.102 nan 4.420 nan 0.000 0.268 112 P C -0.660 176.734 177.300 0.156 0.000 1.204 112 P CA -0.079 63.113 63.100 0.154 0.000 0.768 112 P CB 1.229 33.015 31.700 0.143 0.000 0.842 113 V N 3.781 123.815 119.914 0.199 0.000 2.439 113 V HA 0.443 4.610 4.120 0.079 0.000 0.282 113 V C 0.960 177.192 176.094 0.230 0.000 1.039 113 V CA 0.044 62.458 62.300 0.189 0.000 0.913 113 V CB 1.261 33.214 31.823 0.217 0.000 0.983 113 V HN 0.876 nan 8.190 nan 0.000 0.460 114 T N 3.340 117.980 114.554 0.143 0.000 2.864 114 T HA 0.644 5.042 4.350 0.079 0.000 0.289 114 T C -3.115 171.599 174.700 0.023 0.000 1.082 114 T CA -2.567 59.596 62.100 0.105 0.000 1.009 114 T CB 2.100 71.002 68.868 0.057 0.000 1.234 114 T HN 0.326 nan 8.240 nan 0.000 0.526 115 P HA 0.367 nan 4.420 nan 0.000 0.265 115 P C 1.032 178.317 177.300 -0.025 0.000 1.193 115 P CA 1.371 64.422 63.100 -0.082 0.000 0.765 115 P CB 0.320 31.931 31.700 -0.148 0.000 0.823 116 G N 1.648 110.446 108.800 -0.004 0.000 2.218 116 G HA2 -0.160 3.848 3.960 0.079 0.000 0.216 116 G HA3 -0.160 3.848 3.960 0.079 0.000 0.216 116 G C -0.098 174.793 174.900 -0.014 0.000 0.994 116 G CA -0.393 44.704 45.100 -0.006 0.000 0.637 116 G HN 0.491 nan 8.290 nan 0.000 0.505 117 D N 0.179 120.568 120.400 -0.019 0.000 2.304 117 D HA 0.522 5.210 4.640 0.079 0.000 0.247 117 D C 0.581 176.847 176.300 -0.056 0.000 1.089 117 D CA -0.202 53.777 54.000 -0.034 0.000 0.910 117 D CB 1.014 41.798 40.800 -0.026 0.000 1.199 117 D HN 0.364 nan 8.370 nan 0.000 0.426 118 R N 2.247 122.701 120.500 -0.077 0.000 2.239 118 R HA 0.293 4.681 4.340 0.079 0.000 0.332 118 R C -1.081 175.144 176.300 -0.124 0.000 0.988 118 R CA -0.787 55.251 56.100 -0.103 0.000 0.859 118 R CB 0.191 30.376 30.300 -0.192 0.000 1.148 118 R HN 0.195 nan 8.270 nan 0.000 0.482 119 L N 4.246 125.382 121.223 -0.145 0.000 2.312 119 L HA 0.251 4.638 4.340 0.079 0.000 0.287 119 L C -0.315 176.313 176.870 -0.403 0.000 1.091 119 L CA 0.348 55.036 54.840 -0.254 0.000 0.846 119 L CB 0.932 42.798 42.059 -0.321 0.000 1.219 119 L HN 0.613 nan 8.230 nan 0.000 0.439 120 E N 4.192 124.223 120.200 -0.281 0.000 2.174 120 E HA 0.220 4.618 4.350 0.079 0.000 0.282 120 E C -1.428 175.022 176.600 -0.250 0.000 0.992 120 E CA -0.561 55.695 56.400 -0.239 0.000 0.803 120 E CB 0.618 30.282 29.700 -0.061 0.000 1.090 120 E HN 0.561 nan 8.360 nan 0.000 0.396 121 Y N 2.852 123.144 120.300 -0.013 0.000 2.320 121 Y HA 0.268 4.866 4.550 0.080 0.000 0.334 121 Y C 0.101 175.904 175.900 -0.162 0.000 1.055 121 Y CA -0.763 57.333 58.100 -0.006 0.000 1.143 121 Y CB 1.195 39.649 38.460 -0.009 0.000 1.193 121 Y HN 0.441 nan 8.280 nan 0.000 0.477 122 H N 5.063 124.249 119.070 0.193 0.000 2.866 122 H HA 0.318 4.922 4.556 0.079 0.000 0.287 122 H C -1.164 174.228 175.328 0.107 0.000 1.106 122 H CA -0.471 55.649 56.048 0.120 0.000 1.396 122 H CB 1.066 30.876 29.762 0.080 0.000 1.469 122 H HN 0.403 nan 8.280 nan 0.000 0.500 123 L N 3.030 124.347 121.223 0.157 0.000 2.346 123 L HA 0.362 4.749 4.340 0.079 0.000 0.274 123 L C 0.499 177.432 176.870 0.105 0.000 1.007 123 L CA -0.548 54.362 54.840 0.118 0.000 0.818 123 L CB 2.247 44.351 42.059 0.075 0.000 1.284 123 L HN 0.694 nan 8.230 nan 0.000 0.424 124 E N 1.664 121.924 120.200 0.099 0.000 2.336 124 E HA 0.592 4.990 4.350 0.079 0.000 0.267 124 E C -1.426 175.234 176.600 0.099 0.000 0.906 124 E CA -0.827 55.629 56.400 0.093 0.000 0.781 124 E CB 2.395 32.144 29.700 0.082 0.000 1.261 124 E HN 0.195 nan 8.360 nan 0.000 0.436 125 V N 3.645 123.624 119.914 0.109 0.000 2.488 125 V HA 0.058 4.226 4.120 0.079 0.000 0.277 125 V C 1.019 177.158 176.094 0.075 0.000 1.046 125 V CA -0.095 62.280 62.300 0.125 0.000 0.986 125 V CB 0.671 32.578 31.823 0.140 0.000 0.989 125 V HN 0.733 nan 8.190 nan 0.000 0.475 126 L N 3.251 124.511 121.223 0.062 0.000 2.286 126 L HA 0.352 4.739 4.340 0.079 0.000 0.203 126 L C 0.917 177.787 176.870 0.000 0.000 1.068 126 L CA 0.684 55.542 54.840 0.031 0.000 0.811 126 L CB 0.133 42.210 42.059 0.030 0.000 0.989 126 L HN 0.615 nan 8.230 nan 0.000 0.467 127 K N -0.482 119.908 120.400 -0.017 0.000 2.598 127 K HA 0.341 4.709 4.320 0.079 0.000 0.271 127 K C -1.782 174.714 176.600 -0.174 0.000 0.947 127 K CA -0.616 55.616 56.287 -0.093 0.000 0.854 127 K CB 1.872 34.313 32.500 -0.097 0.000 1.401 127 K HN 0.209 nan 8.250 nan 0.000 0.415 128 H N 0.344 119.119 119.070 -0.491 0.000 3.064 128 H HA 0.617 5.221 4.556 0.080 0.000 0.352 128 H C -1.825 173.149 175.328 -0.591 0.000 1.260 128 H CA -0.972 54.582 56.048 -0.822 0.000 1.160 128 H CB 2.061 30.691 29.762 -1.888 0.000 1.879 128 H HN 0.521 nan 8.280 nan 0.000 0.544 129 K N 2.694 122.781 120.400 -0.522 0.000 2.606 129 K HA 0.428 4.796 4.320 0.079 0.000 0.259 129 K C 0.335 176.836 176.600 -0.165 0.000 1.001 129 K CA 0.313 56.392 56.287 -0.347 0.000 0.881 129 K CB 1.149 33.495 32.500 -0.258 0.000 1.288 129 K HN 1.294 nan 8.250 nan 0.000 0.452 130 G N 3.536 112.285 108.800 -0.085 0.000 2.583 130 G HA2 -0.329 3.678 3.960 0.079 0.000 0.292 130 G HA3 -0.329 3.678 3.960 0.079 0.000 0.292 130 G C 0.566 175.526 174.900 0.099 0.000 1.203 130 G CA 0.403 45.511 45.100 0.014 0.000 0.987 130 G HN 0.513 nan 8.290 nan 0.000 0.554 131 M N 0.587 120.252 119.600 0.108 0.000 2.561 131 M HA 0.331 4.859 4.480 0.079 0.000 0.238 131 M C 1.216 177.645 176.300 0.215 0.000 1.131 131 M CA 0.632 56.020 55.300 0.147 0.000 1.046 131 M CB -0.513 32.157 32.600 0.117 0.000 1.532 131 M HN 0.332 nan 8.290 nan 0.000 0.497 132 I N 0.066 120.728 120.570 0.153 0.000 2.304 132 I HA 0.123 4.341 4.170 0.079 0.000 0.291 132 I C -1.122 175.048 176.117 0.088 0.000 1.018 132 I CA -0.312 61.062 61.300 0.124 0.000 1.260 132 I CB 0.565 38.579 38.000 0.023 0.000 1.390 132 I HN 0.093 nan 8.210 nan 0.000 0.475 133 W N 5.195 126.464 121.300 -0.052 0.000 2.656 133 W HA 0.474 5.183 4.660 0.082 0.000 0.327 133 W C -0.213 176.286 176.519 -0.033 0.000 1.041 133 W CA -0.580 56.743 57.345 -0.038 0.000 1.229 133 W CB 1.404 30.801 29.460 -0.105 0.000 1.397 133 W HN 0.344 nan 8.180 nan 0.000 0.479 134 Q N 3.397 123.275 119.800 0.131 0.000 2.348 134 Q HA 0.626 5.013 4.340 0.079 0.000 0.265 134 Q C -0.948 175.117 176.000 0.107 0.000 0.998 134 Q CA -0.544 55.313 55.803 0.091 0.000 0.831 134 Q CB 1.422 30.181 28.738 0.034 0.000 1.251 134 Q HN 0.487 nan 8.270 nan 0.000 0.456 135 V N 0.335 120.311 119.914 0.104 0.000 3.126 135 V HA 1.073 5.240 4.120 0.079 0.000 0.314 135 V C -0.330 175.810 176.094 0.076 0.000 1.138 135 V CA -0.296 62.062 62.300 0.097 0.000 1.034 135 V CB 1.842 33.725 31.823 0.100 0.000 1.075 135 V HN 0.774 nan 8.190 nan 0.000 0.442 136 G N -1.196 107.648 108.800 0.074 0.000 2.698 136 G HA2 0.906 4.914 3.960 0.079 0.000 0.293 136 G HA3 0.906 4.914 3.960 0.079 0.000 0.293 136 G C -0.457 174.489 174.900 0.076 0.000 1.437 136 G CA 0.117 45.258 45.100 0.067 0.000 0.852 136 G HN 1.856 nan 8.290 nan 0.000 0.499 137 G N -1.008 107.839 108.800 0.078 0.000 2.452 137 G HA2 0.783 4.790 3.960 0.079 0.000 0.224 137 G HA3 0.783 4.790 3.960 0.079 0.000 0.224 137 G C -0.422 174.536 174.900 0.097 0.000 1.208 137 G CA 1.111 46.269 45.100 0.097 0.000 0.946 137 G HN 1.871 nan 8.290 nan 0.000 0.481 138 T N -2.434 112.205 114.554 0.142 0.000 2.841 138 T HA 0.865 5.262 4.350 0.079 0.000 0.296 138 T C -0.547 174.285 174.700 0.221 0.000 1.166 138 T CA 0.183 62.362 62.100 0.132 0.000 1.007 138 T CB 1.717 70.622 68.868 0.063 0.000 1.253 138 T HN 2.133 nan 8.240 nan 0.000 0.511 139 A N 1.010 123.945 122.820 0.192 0.000 2.331 139 A HA 0.763 5.130 4.320 0.079 0.000 0.320 139 A C -0.533 177.130 177.584 0.131 0.000 1.138 139 A CA -0.768 51.390 52.037 0.201 0.000 0.790 139 A CB 1.123 20.265 19.000 0.236 0.000 1.206 139 A HN 0.802 nan 8.150 nan 0.000 0.470 140 Q N 0.514 120.379 119.800 0.107 0.000 2.394 140 Q HA 0.667 5.055 4.340 0.079 0.000 0.273 140 Q C -1.468 174.542 176.000 0.016 0.000 1.089 140 Q CA -0.898 54.944 55.803 0.067 0.000 0.812 140 Q CB 2.980 31.764 28.738 0.076 0.000 1.353 140 Q HN 0.483 nan 8.270 nan 0.000 0.438 141 V N 1.896 121.816 119.914 0.009 0.000 2.525 141 V HA 0.150 4.317 4.120 0.079 0.000 0.299 141 V C -0.406 175.680 176.094 -0.013 0.000 1.034 141 V CA -0.518 61.774 62.300 -0.013 0.000 0.863 141 V CB 1.591 33.414 31.823 0.000 0.000 0.999 141 V HN 0.935 nan 8.190 nan 0.000 0.423 142 D N 4.218 124.600 120.400 -0.031 0.000 2.686 142 D HA -0.183 4.505 4.640 0.079 0.000 0.235 142 D C 1.286 177.575 176.300 -0.018 0.000 1.160 142 D CA 2.173 56.156 54.000 -0.029 0.000 0.645 142 D CB -1.032 39.754 40.800 -0.024 0.000 1.039 142 D HN 1.557 nan 8.370 nan 0.000 0.423 143 G N -0.652 108.140 108.800 -0.014 0.000 2.179 143 G HA2 -0.339 3.669 3.960 0.079 0.000 0.260 143 G HA3 -0.339 3.669 3.960 0.079 0.000 0.260 143 G C 0.347 175.234 174.900 -0.021 0.000 0.977 143 G CA 0.645 45.735 45.100 -0.018 0.000 0.641 143 G HN 0.585 nan 8.290 nan 0.000 0.533 144 K N 0.362 120.757 120.400 -0.008 0.000 2.221 144 K HA 0.575 4.942 4.320 0.079 0.000 0.258 144 K C 0.176 176.781 176.600 0.009 0.000 0.944 144 K CA -0.882 55.404 56.287 -0.002 0.000 0.823 144 K CB 2.769 35.275 32.500 0.009 0.000 1.113 144 K HN 0.003 nan 8.250 nan 0.000 0.431 145 V N 3.842 123.760 119.914 0.006 0.000 2.450 145 V HA -0.054 4.114 4.120 0.079 0.000 0.281 145 V C 1.258 177.382 176.094 0.051 0.000 1.019 145 V CA 0.203 62.516 62.300 0.021 0.000 1.062 145 V CB 0.640 32.467 31.823 0.007 0.000 0.979 145 V HN 0.726 nan 8.190 nan 0.000 0.477 146 V N 2.290 122.253 119.914 0.081 0.000 3.660 146 V HA 0.780 4.947 4.120 0.079 0.000 0.276 146 V C 0.568 176.761 176.094 0.164 0.000 1.317 146 V CA 0.730 63.103 62.300 0.122 0.000 1.097 146 V CB -0.012 31.893 31.823 0.136 0.000 0.863 146 V HN 1.008 nan 8.190 nan 0.000 0.438 147 A N -0.190 122.699 122.820 0.116 0.000 2.590 147 A HA 0.751 5.119 4.320 0.079 0.000 0.294 147 A C -1.180 176.405 177.584 0.002 0.000 1.046 147 A CA -0.709 51.359 52.037 0.051 0.000 0.684 147 A CB 1.167 20.259 19.000 0.153 0.000 1.279 147 A HN 0.433 nan 8.150 nan 0.000 0.415 148 E N -0.278 119.866 120.200 -0.094 0.000 2.336 148 E HA 0.809 5.206 4.350 0.079 0.000 0.267 148 E C -0.474 176.074 176.600 -0.087 0.000 0.906 148 E CA -0.753 55.616 56.400 -0.052 0.000 0.781 148 E CB 2.486 32.155 29.700 -0.051 0.000 1.261 148 E HN 1.609 nan 8.360 nan 0.000 0.436 149 A N 1.640 124.450 122.820 -0.018 0.000 2.583 149 A HA 0.499 4.866 4.320 0.079 0.000 0.292 149 A C -1.674 175.933 177.584 0.037 0.000 1.045 149 A CA -0.827 51.207 52.037 -0.005 0.000 0.672 149 A CB 1.490 20.499 19.000 0.016 0.000 1.283 149 A HN 0.559 nan 8.150 nan 0.000 0.419 150 E N -0.158 120.070 120.200 0.048 0.000 2.293 150 E HA 0.654 5.052 4.350 0.079 0.000 0.270 150 E C -1.518 175.141 176.600 0.098 0.000 0.879 150 E CA -0.757 55.681 56.400 0.063 0.000 0.756 150 E CB 2.627 32.354 29.700 0.045 0.000 1.208 150 E HN 0.964 nan 8.360 nan 0.000 0.428 151 L N -0.920 120.368 121.223 0.108 0.000 2.582 151 L HA 0.636 5.024 4.340 0.079 0.000 0.257 151 L C -1.377 175.554 176.870 0.101 0.000 0.974 151 L CA -0.879 54.053 54.840 0.153 0.000 0.851 151 L CB 1.805 44.012 42.059 0.247 0.000 1.424 151 L HN 0.370 nan 8.230 nan 0.000 0.412 152 K N 1.463 121.931 120.400 0.113 0.000 2.426 152 K HA 0.938 5.306 4.320 0.079 0.000 0.254 152 K C -1.409 175.219 176.600 0.047 0.000 0.936 152 K CA -0.350 55.984 56.287 0.079 0.000 0.801 152 K CB 1.959 34.507 32.500 0.079 0.000 1.139 152 K HN 1.091 nan 8.250 nan 0.000 0.424 153 A N 4.237 127.058 122.820 0.002 0.000 2.413 153 A HA 0.674 5.041 4.320 0.079 0.000 0.307 153 A C -1.343 176.261 177.584 0.033 0.000 1.087 153 A CA -0.928 51.077 52.037 -0.054 0.000 0.750 153 A CB 1.566 20.418 19.000 -0.246 0.000 1.296 153 A HN 0.820 nan 8.150 nan 0.000 0.423 154 M N 2.441 122.082 119.600 0.068 0.000 2.311 154 M HA 0.603 5.130 4.480 0.079 0.000 0.325 154 M C -1.692 174.655 176.300 0.080 0.000 1.061 154 M CA -0.560 54.799 55.300 0.098 0.000 0.957 154 M CB 0.783 33.462 32.600 0.131 0.000 1.646 154 M HN 0.622 nan 8.290 nan 0.000 0.434 155 I N 4.303 124.876 120.570 0.005 0.000 2.428 155 I HA 0.612 4.829 4.170 0.079 0.000 0.289 155 I C -0.017 176.155 176.117 0.092 0.000 1.019 155 I CA -0.234 61.031 61.300 -0.057 0.000 1.351 155 I CB 1.419 39.264 38.000 -0.259 0.000 1.412 155 I HN 0.847 nan 8.210 nan 0.000 0.513 156 A N 5.397 128.290 122.820 0.122 0.000 2.569 156 A HA 0.595 4.963 4.320 0.079 0.000 0.290 156 A C -0.980 176.673 177.584 0.115 0.000 1.136 156 A CA -0.684 51.449 52.037 0.160 0.000 0.710 156 A CB 1.454 20.625 19.000 0.285 0.000 1.303 156 A HN 0.534 nan 8.150 nan 0.000 0.413 157 E N 1.203 121.461 120.200 0.096 0.000 2.180 157 E HA 0.255 4.653 4.350 0.079 0.000 0.283 157 E C 0.331 176.962 176.600 0.052 0.000 1.061 157 E CA -0.118 56.311 56.400 0.049 0.000 0.861 157 E CB 0.890 30.610 29.700 0.032 0.000 1.056 157 E HN 0.627 nan 8.360 nan 0.000 0.407 158 R N 0.000 120.513 120.500 0.021 0.000 2.786 158 R HA 0.000 4.388 4.340 0.079 0.000 0.208 158 R CA 0.000 56.107 56.100 0.012 0.000 0.921 158 R CB 0.000 30.284 30.300 -0.026 0.000 0.687 158 R HN 0.000 nan 8.270 nan 0.000 0.535