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 3b7j_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 LKAMIAERE 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 0.000 175.645 176.000 -0.592 0.000 1.003 11 Q CA 0.000 55.605 55.803 -0.330 0.000 1.022 11 Q CB 0.000 28.534 28.738 -0.339 0.000 1.108 12 F N 1.125 120.808 119.950 -0.444 0.000 2.482 12 F HA 0.609 5.179 4.527 0.072 0.000 0.331 12 F C -0.363 175.214 175.800 -0.372 0.000 1.115 12 F CA -0.452 57.366 58.000 -0.304 0.000 0.955 12 F CB 0.935 39.789 39.000 -0.245 0.000 1.136 12 F HN 0.350 nan 8.300 nan 0.000 0.452 13 F N 2.123 122.348 119.950 0.458 0.000 2.461 13 F HA 0.365 4.931 4.527 0.066 0.000 0.337 13 F C 1.497 177.361 175.800 0.106 0.000 1.079 13 F CA -0.723 57.384 58.000 0.179 0.000 1.032 13 F CB 0.369 39.428 39.000 0.098 0.000 1.327 13 F HN 0.379 nan 8.300 nan 0.000 0.491 14 I N 1.247 121.939 120.570 0.203 0.000 2.145 14 I HA -0.335 3.880 4.170 0.076 0.000 0.244 14 I C 2.140 178.316 176.117 0.099 0.000 1.075 14 I CA 1.954 63.314 61.300 0.099 0.000 1.332 14 I CB -0.605 37.437 38.000 0.070 0.000 1.033 14 I HN 0.717 nan 8.210 nan 0.000 0.410 15 E N -1.078 119.154 120.200 0.053 0.000 2.118 15 E HA -0.301 4.095 4.350 0.076 0.000 0.195 15 E C 2.032 178.672 176.600 0.067 0.000 0.992 15 E CA 2.089 58.480 56.400 -0.015 0.000 0.804 15 E CB -0.784 28.829 29.700 -0.145 0.000 0.741 15 E HN 0.692 nan 8.360 nan 0.000 0.458 16 H N 0.534 119.787 119.070 0.305 0.000 2.363 16 H HA 0.054 4.655 4.556 0.075 0.000 0.301 16 H C 2.151 177.773 175.328 0.489 0.000 1.074 16 H CA 1.236 57.594 56.048 0.517 0.000 1.354 16 H CB -0.019 30.075 29.762 0.553 0.000 1.397 16 H HN 0.056 nan 8.280 nan 0.000 0.516 17 I N 0.606 121.419 120.570 0.405 0.000 2.208 17 I HA -0.276 3.940 4.170 0.076 0.000 0.245 17 I C 1.833 178.062 176.117 0.186 0.000 1.097 17 I CA 1.179 62.628 61.300 0.249 0.000 1.363 17 I CB -0.230 37.786 38.000 0.027 0.000 1.051 17 I HN 0.245 nan 8.210 nan 0.000 0.413 18 L N -0.075 121.229 121.223 0.135 0.000 2.191 18 L HA -0.233 4.153 4.340 0.076 0.000 0.212 18 L C 2.477 179.364 176.870 0.027 0.000 1.103 18 L CA 1.261 56.142 54.840 0.069 0.000 0.769 18 L CB -0.467 41.625 42.059 0.055 0.000 0.908 18 L HN 0.338 nan 8.230 nan 0.000 0.438 19 Q N -0.769 119.069 119.800 0.063 0.000 2.311 19 Q HA -0.088 4.298 4.340 0.076 0.000 0.203 19 Q C 1.844 177.703 176.000 -0.235 0.000 0.954 19 Q CA 0.782 56.552 55.803 -0.055 0.000 0.885 19 Q CB 0.400 29.144 28.738 0.010 0.000 0.963 19 Q HN 0.463 nan 8.270 nan 0.000 0.471 20 I N -0.314 120.127 120.570 -0.215 0.000 2.899 20 I HA 0.043 4.259 4.170 0.076 0.000 0.257 20 I C 0.920 176.680 176.117 -0.595 0.000 1.115 20 I CA 0.503 61.512 61.300 -0.485 0.000 1.451 20 I CB -0.499 37.203 38.000 -0.496 0.000 1.251 20 I HN 0.078 nan 8.210 nan 0.000 0.456 21 L N 3.600 124.682 121.223 -0.234 0.000 2.397 21 L HA 0.130 4.516 4.340 0.076 0.000 0.271 21 L C -1.084 175.754 176.870 -0.054 0.000 1.148 21 L CA -0.988 53.792 54.840 -0.099 0.000 0.825 21 L CB 0.432 42.566 42.059 0.124 0.000 1.117 21 L HN 0.007 nan 8.230 nan 0.000 0.456 22 P HA -0.046 nan 4.420 nan 0.000 0.230 22 P C 0.104 177.356 177.300 -0.079 0.000 1.168 22 P CA 0.500 63.536 63.100 -0.106 0.000 0.793 22 P CB 0.141 31.739 31.700 -0.170 0.000 0.851 23 H N 0.625 119.672 119.070 -0.038 0.000 2.948 23 H HA 0.263 4.866 4.556 0.078 0.000 0.351 23 H C 1.144 176.468 175.328 -0.007 0.000 1.079 23 H CA 0.660 56.694 56.048 -0.022 0.000 1.407 23 H CB 0.285 30.038 29.762 -0.016 0.000 1.373 23 H HN -0.048 nan 8.280 nan 0.000 0.605 24 R N 0.659 121.231 120.500 0.119 0.000 2.885 24 R HA 0.198 4.584 4.340 0.076 0.000 0.260 24 R C -0.959 175.412 176.300 0.118 0.000 1.107 24 R CA -1.269 54.895 56.100 0.107 0.000 0.978 24 R CB 0.759 31.106 30.300 0.078 0.000 1.227 24 R HN 0.640 nan 8.270 nan 0.000 0.473 25 Y N 3.760 124.076 120.300 0.026 0.000 2.610 25 Y HA 0.091 4.678 4.550 0.061 0.000 0.332 25 Y C -1.176 174.732 175.900 0.012 0.000 1.201 25 Y CA -0.537 57.575 58.100 0.020 0.000 1.465 25 Y CB 0.588 39.056 38.460 0.014 0.000 1.283 25 Y HN 0.280 nan 8.280 nan 0.000 0.563 26 P HA 0.171 nan 4.420 nan 0.000 0.240 26 P C -0.476 176.603 177.300 -0.368 0.000 1.854 26 P CA 0.114 62.631 63.100 -0.972 0.000 1.081 26 P CB 0.364 31.266 31.700 -1.330 0.000 1.646 27 M N -0.003 119.508 119.600 -0.148 0.000 2.502 27 M HA 0.207 4.733 4.480 0.076 0.000 0.351 27 M C -0.061 176.258 176.300 0.031 0.000 1.118 27 M CA -0.567 54.711 55.300 -0.037 0.000 0.952 27 M CB 0.398 33.012 32.600 0.022 0.000 1.424 27 M HN 0.017 nan 8.290 nan 0.000 0.529 28 L N 2.015 123.255 121.223 0.028 0.000 2.259 28 L HA 0.393 4.779 4.340 0.076 0.000 0.288 28 L C -0.256 176.623 176.870 0.015 0.000 1.051 28 L CA 0.329 55.187 54.840 0.029 0.000 0.824 28 L CB 0.201 42.304 42.059 0.073 0.000 1.206 28 L HN 0.237 nan 8.230 nan 0.000 0.429 29 L N 6.186 127.401 121.223 -0.013 0.000 3.062 29 L HA 0.413 4.799 4.340 0.076 0.000 0.255 29 L C -0.679 176.248 176.870 0.095 0.000 1.274 29 L CA -0.292 54.589 54.840 0.068 0.000 1.047 29 L CB 0.303 42.448 42.059 0.143 0.000 1.402 29 L HN 0.327 nan 8.230 nan 0.000 0.550 30 V N -1.103 118.821 119.914 0.016 0.000 2.569 30 V HA 0.271 4.437 4.120 0.076 0.000 0.301 30 V C -0.156 175.883 176.094 -0.091 0.000 1.044 30 V CA -0.461 61.841 62.300 0.004 0.000 0.874 30 V CB 2.246 34.023 31.823 -0.077 0.000 1.002 30 V HN 0.094 nan 8.190 nan 0.000 0.424 31 D N 2.631 122.922 120.400 -0.182 0.000 2.338 31 D HA 0.166 4.852 4.640 0.076 0.000 0.208 31 D C 0.815 176.915 176.300 -0.334 0.000 0.997 31 D CA 0.647 54.515 54.000 -0.220 0.000 0.880 31 D CB 0.868 41.541 40.800 -0.213 0.000 0.980 31 D HN 0.460 nan 8.370 nan 0.000 0.509 32 R N 0.046 120.211 120.500 -0.559 0.000 2.629 32 R HA 0.334 4.720 4.340 0.076 0.000 0.266 32 R C -1.793 174.215 176.300 -0.487 0.000 1.051 32 R CA -0.539 55.223 56.100 -0.563 0.000 0.895 32 R CB 1.708 31.588 30.300 -0.701 0.000 1.246 32 R HN -0.219 nan 8.270 nan 0.000 0.459 33 I N 3.491 123.834 120.570 -0.379 0.000 2.362 33 I HA 0.187 4.403 4.170 0.076 0.000 0.289 33 I C 1.351 177.385 176.117 -0.139 0.000 0.994 33 I CA -0.315 60.820 61.300 -0.275 0.000 1.158 33 I CB 1.573 39.338 38.000 -0.392 0.000 1.315 33 I HN 0.899 nan 8.210 nan 0.000 0.451 34 T N 1.662 116.177 114.554 -0.064 0.000 3.039 34 T HA 0.261 4.657 4.350 0.076 0.000 0.250 34 T C 0.550 175.255 174.700 0.010 0.000 1.052 34 T CA 0.167 62.255 62.100 -0.019 0.000 1.125 34 T CB 0.470 69.356 68.868 0.030 0.000 0.908 34 T HN 0.553 nan 8.240 nan 0.000 0.473 35 E N 0.212 120.423 120.200 0.018 0.000 2.292 35 E HA 0.657 5.053 4.350 0.076 0.000 0.272 35 E C -2.131 174.510 176.600 0.068 0.000 0.881 35 E CA -0.896 55.532 56.400 0.047 0.000 0.754 35 E CB 2.700 32.420 29.700 0.034 0.000 1.201 35 E HN 0.132 nan 8.360 nan 0.000 0.425 36 L N 2.150 123.440 121.223 0.112 0.000 2.516 36 L HA 0.321 4.707 4.340 0.076 0.000 0.267 36 L C -1.766 175.167 176.870 0.105 0.000 0.957 36 L CA -0.016 54.895 54.840 0.119 0.000 0.860 36 L CB 1.753 43.932 42.059 0.201 0.000 1.265 36 L HN 0.504 nan 8.230 nan 0.000 0.403 37 Q N 4.492 124.337 119.800 0.075 0.000 2.337 37 Q HA 0.683 5.069 4.340 0.076 0.000 0.264 37 Q C -0.348 175.684 176.000 0.053 0.000 1.007 37 Q CA -0.776 55.066 55.803 0.065 0.000 0.727 37 Q CB 2.033 30.807 28.738 0.059 0.000 1.256 37 Q HN 0.878 nan 8.270 nan 0.000 0.467 38 A N 2.737 125.587 122.820 0.049 0.000 2.598 38 A HA -0.082 4.284 4.320 0.076 0.000 0.239 38 A C 0.457 178.070 177.584 0.047 0.000 1.032 38 A CA 0.985 53.043 52.037 0.035 0.000 0.760 38 A CB -0.430 18.593 19.000 0.038 0.000 0.946 38 A HN 1.089 nan 8.150 nan 0.000 0.512 39 N N 0.414 119.150 118.700 0.060 0.000 2.732 39 N HA -0.276 4.510 4.740 0.076 0.000 0.250 39 N C 0.889 176.432 175.510 0.055 0.000 1.097 39 N CA 1.756 54.838 53.050 0.053 0.000 0.812 39 N CB -0.654 37.859 38.487 0.043 0.000 1.148 39 N HN 0.868 nan 8.380 nan 0.000 0.572 40 Q N -0.557 119.280 119.800 0.062 0.000 2.517 40 Q HA 0.229 4.615 4.340 0.076 0.000 0.188 40 Q C 0.141 176.180 176.000 0.066 0.000 0.736 40 Q CA 0.448 56.287 55.803 0.060 0.000 0.834 40 Q CB 0.646 29.416 28.738 0.053 0.000 1.198 40 Q HN 0.389 nan 8.270 nan 0.000 0.596 41 K N -0.510 119.927 120.400 0.062 0.000 2.617 41 K HA 0.625 4.991 4.320 0.076 0.000 0.293 41 K C -1.700 174.933 176.600 0.054 0.000 1.034 41 K CA -0.758 55.568 56.287 0.065 0.000 0.884 41 K CB 1.644 34.189 32.500 0.075 0.000 1.541 41 K HN 0.146 nan 8.250 nan 0.000 0.409 42 I N 1.017 121.617 120.570 0.050 0.000 2.775 42 I HA 0.439 4.655 4.170 0.076 0.000 0.295 42 I C -1.878 174.237 176.117 -0.004 0.000 1.287 42 I CA -1.007 60.308 61.300 0.026 0.000 1.029 42 I CB 2.370 40.380 38.000 0.017 0.000 1.282 42 I HN 0.495 nan 8.210 nan 0.000 0.426 43 V N 6.757 126.643 119.914 -0.046 0.000 2.444 43 V HA 0.938 5.104 4.120 0.076 0.000 0.294 43 V C -0.086 175.948 176.094 -0.101 0.000 1.022 43 V CA -0.156 62.050 62.300 -0.157 0.000 0.850 43 V CB 1.119 32.827 31.823 -0.192 0.000 0.992 43 V HN 0.880 nan 8.190 nan 0.000 0.426 44 A N 4.579 127.361 122.820 -0.063 0.000 2.583 44 A HA 1.061 5.426 4.320 0.076 0.000 0.289 44 A C -1.576 176.048 177.584 0.066 0.000 1.151 44 A CA -0.604 51.427 52.037 -0.010 0.000 0.695 44 A CB 2.197 21.175 19.000 -0.037 0.000 1.290 44 A HN 1.451 nan 8.150 nan 0.000 0.419 45 Y N -1.260 118.977 120.300 -0.104 0.000 2.670 45 Y HA 0.816 5.393 4.550 0.044 0.000 0.334 45 Y C -0.995 174.809 175.900 -0.159 0.000 1.185 45 Y CA -0.974 56.967 58.100 -0.264 0.000 1.053 45 Y CB 1.426 39.745 38.460 -0.235 0.000 1.298 45 Y HN 0.776 nan 8.280 nan 0.000 0.459 46 K N 2.282 122.636 120.400 -0.076 0.000 2.482 46 K HA 0.424 4.790 4.320 0.076 0.000 0.251 46 K C -1.615 174.999 176.600 0.024 0.000 0.936 46 K CA -0.753 55.506 56.287 -0.046 0.000 0.791 46 K CB 1.420 33.917 32.500 -0.005 0.000 1.213 46 K HN 0.868 nan 8.250 nan 0.000 0.428 47 N N 3.218 121.962 118.700 0.074 0.000 2.530 47 N HA 0.268 5.054 4.740 0.076 0.000 0.277 47 N C -0.540 174.947 175.510 -0.037 0.000 1.168 47 N CA -0.103 52.980 53.050 0.055 0.000 0.979 47 N CB 0.641 39.190 38.487 0.103 0.000 1.141 47 N HN 0.446 nan 8.380 nan 0.000 0.459 48 I N 0.851 121.390 120.570 -0.052 0.000 2.389 48 I HA 0.258 4.474 4.170 0.076 0.000 0.288 48 I C 0.676 176.828 176.117 0.057 0.000 0.999 48 I CA -0.352 60.925 61.300 -0.039 0.000 1.129 48 I CB 0.894 38.826 38.000 -0.113 0.000 1.288 48 I HN 0.299 nan 8.210 nan 0.000 0.444 49 T N 4.127 118.768 114.554 0.146 0.000 2.916 49 T HA 0.386 4.782 4.350 0.076 0.000 0.292 49 T C 0.585 175.384 174.700 0.165 0.000 1.055 49 T CA -0.368 61.811 62.100 0.132 0.000 1.009 49 T CB 1.111 70.058 68.868 0.131 0.000 1.118 49 T HN 0.351 nan 8.240 nan 0.000 0.497 50 F N 2.869 122.793 119.950 -0.044 0.000 2.293 50 F HA 0.182 4.741 4.527 0.052 0.000 0.300 50 F C 1.800 177.689 175.800 0.148 0.000 1.086 50 F CA 1.155 59.102 58.000 -0.088 0.000 1.375 50 F CB -0.077 38.862 39.000 -0.100 0.000 1.045 50 F HN 0.662 nan 8.300 nan 0.000 0.516 51 N N 1.308 120.107 118.700 0.166 0.000 2.581 51 N HA -0.061 4.725 4.740 0.076 0.000 0.230 51 N C -0.835 174.747 175.510 0.120 0.000 1.310 51 N CA 0.104 53.225 53.050 0.119 0.000 0.886 51 N CB -0.292 38.281 38.487 0.143 0.000 1.205 51 N HN 0.468 nan 8.380 nan 0.000 0.488 52 E N -0.240 120.049 120.200 0.147 0.000 2.199 52 E HA 0.028 4.424 4.350 0.076 0.000 0.269 52 E C -0.204 176.411 176.600 0.024 0.000 0.899 52 E CA -0.666 55.818 56.400 0.141 0.000 0.772 52 E CB 1.738 31.555 29.700 0.195 0.000 1.155 52 E HN 0.082 nan 8.360 nan 0.000 0.408 53 D N 1.871 122.272 120.400 0.002 0.000 2.182 53 D HA -0.162 4.524 4.640 0.076 0.000 0.201 53 D C 1.740 177.959 176.300 -0.136 0.000 0.986 53 D CA 1.326 55.301 54.000 -0.042 0.000 0.847 53 D CB 0.240 41.041 40.800 0.001 0.000 0.942 53 D HN 0.349 nan 8.370 nan 0.000 0.467 54 V N -1.060 118.696 119.914 -0.263 0.000 2.380 54 V HA -0.254 3.912 4.120 0.076 0.000 0.251 54 V C 2.240 178.116 176.094 -0.364 0.000 1.063 54 V CA 1.496 63.562 62.300 -0.390 0.000 1.055 54 V CB -1.462 29.983 31.823 -0.629 0.000 0.657 54 V HN 0.108 nan 8.190 nan 0.000 0.455 55 F N 1.132 121.004 119.950 -0.129 0.000 2.494 55 F HA -0.040 4.518 4.527 0.052 0.000 0.298 55 F C 2.428 178.160 175.800 -0.114 0.000 1.106 55 F CA 1.136 59.055 58.000 -0.134 0.000 1.452 55 F CB -0.605 38.237 39.000 -0.264 0.000 1.085 55 F HN 0.192 nan 8.300 nan 0.000 0.569 56 N N 0.145 118.850 118.700 0.009 0.000 2.244 56 N HA -0.081 4.705 4.740 0.076 0.000 0.183 56 N C 1.998 177.534 175.510 0.043 0.000 1.016 56 N CA 1.390 54.458 53.050 0.030 0.000 0.866 56 N CB -0.382 38.108 38.487 0.006 0.000 0.980 56 N HN 0.333 nan 8.380 nan 0.000 0.430 57 G N -2.098 106.701 108.800 -0.002 0.000 3.377 57 G HA2 -0.021 3.985 3.960 0.076 0.000 0.257 57 G HA3 -0.021 3.985 3.960 0.076 0.000 0.257 57 G C -0.029 174.822 174.900 -0.082 0.000 1.038 57 G CA -0.060 45.034 45.100 -0.010 0.000 0.809 57 G HN 0.271 nan 8.290 nan 0.000 0.526 58 H N -0.235 118.689 119.070 -0.244 0.000 2.490 58 H HA 0.440 5.041 4.556 0.076 0.000 0.230 58 H C -1.527 173.617 175.328 -0.307 0.000 1.417 58 H CA -0.507 55.145 56.048 -0.660 0.000 1.449 58 H CB -0.115 29.230 29.762 -0.696 0.000 1.649 58 H HN 0.043 nan 8.280 nan 0.000 0.519 59 F N 1.297 121.315 119.950 0.113 0.000 2.611 59 F HA 0.431 5.005 4.527 0.079 0.000 0.324 59 F C -2.009 173.840 175.800 0.082 0.000 1.061 59 F CA -2.541 55.459 58.000 0.000 0.000 0.954 59 F CB 1.150 40.089 39.000 -0.103 0.000 1.301 59 F HN 0.232 nan 8.300 nan 0.000 0.482 60 P HA 0.077 nan 4.420 nan 0.000 0.261 60 P C -0.369 177.038 177.300 0.179 0.000 1.183 60 P CA 0.895 64.109 63.100 0.190 0.000 0.761 60 P CB 0.194 31.977 31.700 0.137 0.000 0.785 61 N N 0.204 119.013 118.700 0.181 0.000 2.863 61 N HA -0.240 4.546 4.740 0.076 0.000 0.245 61 N C -0.117 175.475 175.510 0.136 0.000 1.001 61 N CA 1.652 54.784 53.050 0.136 0.000 0.901 61 N CB -1.104 37.434 38.487 0.084 0.000 1.124 61 N HN 0.376 nan 8.380 nan 0.000 0.582 62 K N -0.712 119.809 120.400 0.201 0.000 2.984 62 K HA 0.338 4.704 4.320 0.076 0.000 0.211 62 K C -3.099 173.681 176.600 0.300 0.000 1.174 62 K CA -1.461 54.949 56.287 0.204 0.000 0.978 62 K CB 1.084 33.686 32.500 0.169 0.000 1.212 62 K HN -0.182 nan 8.250 nan 0.000 0.589 63 P HA 0.127 nan 4.420 nan 0.000 0.264 63 P C -0.866 176.630 177.300 0.327 0.000 1.229 63 P CA 0.276 63.534 63.100 0.264 0.000 0.780 63 P CB 0.280 31.958 31.700 -0.037 0.000 0.808 64 I N 4.300 125.226 120.570 0.593 0.000 2.497 64 I HA 0.228 4.444 4.170 0.076 0.000 0.284 64 I C -0.076 176.388 176.117 0.579 0.000 1.060 64 I CA -1.052 60.576 61.300 0.546 0.000 1.071 64 I CB 1.160 39.441 38.000 0.468 0.000 1.216 64 I HN 0.158 nan 8.210 nan 0.000 0.442 65 F N 8.927 129.133 119.950 0.426 0.000 2.602 65 F HA 0.173 4.760 4.527 0.101 0.000 0.385 65 F C -1.913 173.778 175.800 -0.182 0.000 1.063 65 F CA -1.377 56.667 58.000 0.073 0.000 1.233 65 F CB 0.345 39.440 39.000 0.159 0.000 1.067 65 F HN 0.237 nan 8.300 nan 0.000 0.564 66 P HA 0.079 nan 4.420 nan 0.000 0.267 66 P C 0.627 177.587 177.300 -0.566 0.000 1.209 66 P CA 0.467 62.991 63.100 -0.960 0.000 0.763 66 P CB 0.808 31.847 31.700 -1.102 0.000 0.816 67 G N 2.845 111.356 108.800 -0.483 0.000 2.469 67 G HA2 -0.260 3.745 3.960 0.076 0.000 0.220 67 G HA3 -0.260 3.745 3.960 0.076 0.000 0.220 67 G C 1.316 176.145 174.900 -0.119 0.000 1.136 67 G CA 1.122 45.897 45.100 -0.541 0.000 0.759 67 G HN 0.495 nan 8.290 nan 0.000 0.562 68 V N -1.142 118.656 119.914 -0.193 0.000 2.626 68 V HA 0.063 4.228 4.120 0.076 0.000 0.252 68 V C 2.550 178.598 176.094 -0.077 0.000 1.067 68 V CA 1.293 63.550 62.300 -0.071 0.000 1.081 68 V CB -0.421 31.320 31.823 -0.136 0.000 0.686 68 V HN 0.333 nan 8.190 nan 0.000 0.468 69 L N -0.672 120.413 121.223 -0.230 0.000 2.341 69 L HA 0.108 4.494 4.340 0.076 0.000 0.214 69 L C 2.540 179.494 176.870 0.141 0.000 1.115 69 L CA 1.061 55.778 54.840 -0.204 0.000 0.820 69 L CB -0.319 41.319 42.059 -0.701 0.000 0.944 69 L HN 0.277 nan 8.230 nan 0.000 0.452 70 I N -0.730 119.993 120.570 0.255 0.000 2.252 70 I HA -0.230 3.986 4.170 0.076 0.000 0.245 70 I C 2.432 178.754 176.117 0.343 0.000 1.102 70 I CA 0.954 62.546 61.300 0.487 0.000 1.385 70 I CB -0.197 38.109 38.000 0.509 0.000 1.064 70 I HN 0.001 nan 8.210 nan 0.000 0.414 71 V N 0.774 120.850 119.914 0.270 0.000 2.343 71 V HA -0.272 3.894 4.120 0.076 0.000 0.247 71 V C 2.513 178.723 176.094 0.192 0.000 1.051 71 V CA 2.078 64.504 62.300 0.211 0.000 1.036 71 V CB -0.636 31.298 31.823 0.185 0.000 0.654 71 V HN 0.419 nan 8.190 nan 0.000 0.451 72 E N 1.209 121.510 120.200 0.168 0.000 2.077 72 E HA -0.147 4.249 4.350 0.076 0.000 0.193 72 E C 2.216 178.794 176.600 -0.036 0.000 0.989 72 E CA 1.720 58.219 56.400 0.166 0.000 0.800 72 E CB -0.868 28.896 29.700 0.107 0.000 0.746 72 E HN 0.464 nan 8.360 nan 0.000 0.452 73 G N 0.053 108.802 108.800 -0.085 0.000 2.432 73 G HA2 -0.253 3.753 3.960 0.076 0.000 0.219 73 G HA3 -0.253 3.753 3.960 0.076 0.000 0.219 73 G C 1.590 175.867 174.900 -1.039 0.000 1.135 73 G CA 1.072 45.889 45.100 -0.471 0.000 0.767 73 G HN 0.277 nan 8.290 nan 0.000 0.550 74 M N 0.590 119.820 119.600 -0.617 0.000 2.200 74 M HA 0.127 4.653 4.480 0.076 0.000 0.265 74 M C 3.014 179.164 176.300 -0.250 0.000 1.066 74 M CA 1.133 56.181 55.300 -0.419 0.000 1.127 74 M CB -0.080 32.488 32.600 -0.052 0.000 1.379 74 M HN 0.287 nan 8.290 nan 0.000 0.420 75 A N 0.172 122.891 122.820 -0.168 0.000 1.898 75 A HA -0.196 4.170 4.320 0.076 0.000 0.216 75 A C 2.007 179.431 177.584 -0.266 0.000 1.181 75 A CA 1.502 53.402 52.037 -0.228 0.000 0.620 75 A CB -0.670 18.104 19.000 -0.378 0.000 0.819 75 A HN 0.516 nan 8.150 nan 0.000 0.442 76 Q N -0.300 119.322 119.800 -0.298 0.000 2.124 76 Q HA -0.118 4.267 4.340 0.076 0.000 0.202 76 Q C 2.456 178.342 176.000 -0.191 0.000 0.977 76 Q CA 1.707 57.330 55.803 -0.300 0.000 0.850 76 Q CB -0.177 28.305 28.738 -0.427 0.000 0.901 76 Q HN 0.654 nan 8.270 nan 0.000 0.429 77 S N 0.156 115.702 115.700 -0.256 0.000 2.368 77 S HA -0.133 4.383 4.470 0.076 0.000 0.225 77 S C 1.923 176.478 174.600 -0.076 0.000 1.030 77 S CA 1.151 59.256 58.200 -0.159 0.000 0.999 77 S CB -0.561 62.526 63.200 -0.189 0.000 0.844 77 S HN 0.643 nan 8.310 nan 0.000 0.459 78 G N 1.113 109.846 108.800 -0.112 0.000 2.422 78 G HA2 -0.046 3.960 3.960 0.076 0.000 0.218 78 G HA3 -0.046 3.960 3.960 0.076 0.000 0.218 78 G C 1.423 176.228 174.900 -0.159 0.000 1.146 78 G CA 0.918 45.959 45.100 -0.098 0.000 0.769 78 G HN 0.560 nan 8.290 nan 0.000 0.547 79 G N 0.375 109.093 108.800 -0.136 0.000 2.418 79 G HA2 -0.202 3.804 3.960 0.076 0.000 0.217 79 G HA3 -0.202 3.804 3.960 0.076 0.000 0.217 79 G C 1.607 176.510 174.900 0.004 0.000 1.158 79 G CA 0.815 45.841 45.100 -0.123 0.000 0.771 79 G HN 0.373 nan 8.290 nan 0.000 0.545 80 F N 0.604 120.518 119.950 -0.060 0.000 2.216 80 F HA 0.012 4.589 4.527 0.084 0.000 0.300 80 F C 2.240 177.937 175.800 -0.172 0.000 1.085 80 F CA 1.072 59.036 58.000 -0.059 0.000 1.326 80 F CB 0.004 38.915 39.000 -0.148 0.000 1.027 80 F HN 0.127 nan 8.300 nan 0.000 0.497 81 L N 0.571 121.756 121.223 -0.063 0.000 2.093 81 L HA 0.018 4.404 4.340 0.076 0.000 0.208 81 L C 2.362 178.885 176.870 -0.578 0.000 1.085 81 L CA 2.020 56.736 54.840 -0.208 0.000 0.755 81 L CB -1.409 40.572 42.059 -0.130 0.000 0.904 81 L HN 0.116 nan 8.230 nan 0.000 0.435 82 A N -0.958 121.340 122.820 -0.871 0.000 1.873 82 A HA -0.164 4.202 4.320 0.076 0.000 0.215 82 A C 2.122 179.027 177.584 -1.132 0.000 1.186 82 A CA 1.704 52.725 52.037 -1.693 0.000 0.616 82 A CB -1.065 16.857 19.000 -1.796 0.000 0.823 82 A HN 0.418 nan 8.150 nan 0.000 0.442 83 F N 1.195 120.732 119.950 -0.689 0.000 2.069 83 F HA -0.216 4.357 4.527 0.076 0.000 0.298 83 F C 3.059 178.611 175.800 -0.414 0.000 1.113 83 F CA 2.242 59.982 58.000 -0.433 0.000 1.214 83 F CB -0.901 37.903 39.000 -0.327 0.000 0.978 83 F HN 0.384 nan 8.300 nan 0.000 0.474 84 T N -3.776 110.595 114.554 -0.304 0.000 2.867 84 T HA -0.113 4.283 4.350 0.076 0.000 0.268 84 T C 2.064 176.651 174.700 -0.188 0.000 1.057 84 T CA 1.404 63.358 62.100 -0.243 0.000 1.136 84 T CB -0.657 67.999 68.868 -0.355 0.000 0.874 84 T HN 0.122 nan 8.240 nan 0.000 0.466 85 S N 1.158 116.680 115.700 -0.297 0.000 2.406 85 S HA 0.124 4.640 4.470 0.076 0.000 0.228 85 S C 1.769 176.272 174.600 -0.163 0.000 1.020 85 S CA 0.510 58.605 58.200 -0.174 0.000 0.965 85 S CB -0.383 62.733 63.200 -0.140 0.000 0.798 85 S HN 0.221 nan 8.310 nan 0.000 0.488 86 L N -0.096 120.895 121.223 -0.387 0.000 2.034 86 L HA 0.108 4.494 4.340 0.076 0.000 0.203 86 L C 1.419 177.943 176.870 -0.576 0.000 1.074 86 L CA 1.486 55.940 54.840 -0.644 0.000 0.748 86 L CB -0.504 40.696 42.059 -1.432 0.000 0.905 86 L HN 0.475 nan 8.230 nan 0.000 0.439 87 W N -0.928 120.372 121.300 -0.000 0.000 2.870 87 W HA 0.572 5.276 4.660 0.075 0.000 0.358 87 W C 0.964 177.487 176.519 0.006 0.000 1.043 87 W CA 0.453 57.803 57.345 0.009 0.000 1.692 87 W CB -1.010 28.454 29.460 0.006 0.000 1.100 87 W HN 0.223 nan 8.180 nan 0.000 0.557 88 G N 1.848 110.734 108.800 0.143 0.000 2.693 88 G HA2 -0.318 3.688 3.960 0.076 0.000 0.226 88 G HA3 -0.318 3.688 3.960 0.076 0.000 0.226 88 G C -0.960 174.033 174.900 0.156 0.000 1.354 88 G CA -0.634 44.550 45.100 0.140 0.000 0.873 88 G HN 0.069 nan 8.290 nan 0.000 0.562 89 F N 2.533 122.518 119.950 0.059 0.000 2.566 89 F HA 0.487 5.058 4.527 0.074 0.000 0.349 89 F C 0.337 176.175 175.800 0.064 0.000 1.245 89 F CA -0.180 57.853 58.000 0.055 0.000 1.169 89 F CB 0.409 39.503 39.000 0.156 0.000 1.470 89 F HN 0.365 nan 8.300 nan 0.000 0.634 90 D N 7.649 127.939 120.400 -0.183 0.000 2.408 90 D HA 0.265 4.951 4.640 0.076 0.000 0.261 90 D C -2.106 174.023 176.300 -0.286 0.000 1.190 90 D CA -1.994 51.922 54.000 -0.140 0.000 0.910 90 D CB 1.838 42.627 40.800 -0.018 0.000 1.097 90 D HN 0.197 nan 8.370 nan 0.000 0.522 91 P HA -0.111 nan 4.420 nan 0.000 0.216 91 P C 1.224 178.399 177.300 -0.208 0.000 1.150 91 P CA 0.736 63.653 63.100 -0.305 0.000 0.837 91 P CB 0.645 32.223 31.700 -0.202 0.000 0.786 92 E N -0.420 119.687 120.200 -0.154 0.000 2.031 92 E HA -0.182 4.213 4.350 0.076 0.000 0.193 92 E C 2.024 178.516 176.600 -0.181 0.000 0.994 92 E CA 1.095 57.413 56.400 -0.136 0.000 0.800 92 E CB -1.019 28.622 29.700 -0.099 0.000 0.752 92 E HN 0.299 nan 8.360 nan 0.000 0.447 93 I N 0.238 120.669 120.570 -0.232 0.000 2.315 93 I HA -0.139 4.077 4.170 0.076 0.000 0.248 93 I C 2.112 178.038 176.117 -0.319 0.000 1.117 93 I CA 1.678 62.770 61.300 -0.346 0.000 1.404 93 I CB -0.154 37.504 38.000 -0.570 0.000 1.071 93 I HN -0.020 nan 8.210 nan 0.000 0.419 94 A N 2.146 124.803 122.820 -0.272 0.000 1.908 94 A HA -0.279 4.086 4.320 0.076 0.000 0.218 94 A C 2.311 179.753 177.584 -0.236 0.000 1.181 94 A CA 2.219 54.084 52.037 -0.287 0.000 0.627 94 A CB -0.944 17.779 19.000 -0.461 0.000 0.818 94 A HN 0.721 nan 8.150 nan 0.000 0.445 95 K N -0.017 120.261 120.400 -0.202 0.000 2.515 95 K HA -0.079 4.286 4.320 0.076 0.000 0.196 95 K C 1.181 177.713 176.600 -0.113 0.000 1.038 95 K CA 1.638 57.836 56.287 -0.148 0.000 0.967 95 K CB -0.604 31.823 32.500 -0.122 0.000 0.780 95 K HN 0.502 nan 8.250 nan 0.000 0.483 96 T N -2.229 112.256 114.554 -0.116 0.000 3.040 96 T HA 0.171 4.567 4.350 0.076 0.000 0.250 96 T C 0.344 175.016 174.700 -0.047 0.000 1.058 96 T CA -0.537 61.511 62.100 -0.087 0.000 0.988 96 T CB 0.176 68.978 68.868 -0.109 0.000 0.993 96 T HN -0.034 nan 8.240 nan 0.000 0.519 97 K N 1.726 122.120 120.400 -0.011 0.000 2.185 97 K HA 0.759 5.124 4.320 0.076 0.000 0.240 97 K C 0.062 176.705 176.600 0.073 0.000 0.983 97 K CA -0.961 55.378 56.287 0.087 0.000 0.873 97 K CB 2.029 34.705 32.500 0.294 0.000 1.118 97 K HN 0.482 nan 8.250 nan 0.000 0.441 98 I N -3.328 117.276 120.570 0.057 0.000 3.343 98 I HA 0.634 4.850 4.170 0.076 0.000 0.315 98 I C -0.885 175.198 176.117 -0.056 0.000 1.153 98 I CA -1.392 59.866 61.300 -0.070 0.000 0.952 98 I CB 2.142 40.001 38.000 -0.234 0.000 1.287 98 I HN 0.075 nan 8.210 nan 0.000 0.472 99 V N 1.429 121.230 119.914 -0.189 0.000 2.709 99 V HA 0.475 4.641 4.120 0.076 0.000 0.308 99 V C -1.426 174.529 176.094 -0.232 0.000 1.062 99 V CA -0.429 61.796 62.300 -0.125 0.000 0.901 99 V CB 1.871 33.694 31.823 -0.000 0.000 1.003 99 V HN 0.587 nan 8.190 nan 0.000 0.425 100 Y N 2.557 122.856 120.300 -0.001 0.000 2.409 100 Y HA 0.568 5.165 4.550 0.078 0.000 0.339 100 Y C -0.146 175.782 175.900 0.047 0.000 1.033 100 Y CA -0.571 57.556 58.100 0.046 0.000 1.094 100 Y CB 1.845 40.337 38.460 0.053 0.000 1.210 100 Y HN 0.556 nan 8.280 nan 0.000 0.456 101 F N 3.268 123.341 119.950 0.204 0.000 2.412 101 F HA 0.162 4.733 4.527 0.074 0.000 0.348 101 F C 0.949 176.819 175.800 0.117 0.000 1.102 101 F CA 0.259 58.336 58.000 0.128 0.000 1.196 101 F CB 0.827 39.884 39.000 0.095 0.000 1.144 101 F HN 0.611 nan 8.300 nan 0.000 0.541 102 M N 1.307 121.115 119.600 0.345 0.000 2.906 102 M HA 0.111 4.636 4.480 0.076 0.000 0.252 102 M C 0.132 176.543 176.300 0.185 0.000 1.359 102 M CA 0.539 55.962 55.300 0.205 0.000 1.239 102 M CB 0.568 33.247 32.600 0.131 0.000 1.229 102 M HN 0.625 nan 8.290 nan 0.000 0.547 103 T N -0.987 113.699 114.554 0.221 0.000 2.883 103 T HA 0.739 5.135 4.350 0.076 0.000 0.301 103 T C -0.842 173.970 174.700 0.186 0.000 1.158 103 T CA -0.813 61.377 62.100 0.149 0.000 1.007 103 T CB 2.300 71.224 68.868 0.093 0.000 1.186 103 T HN 0.096 nan 8.240 nan 0.000 0.499 104 I N 1.119 121.743 120.570 0.089 0.000 2.619 104 I HA 0.699 4.914 4.170 0.076 0.000 0.292 104 I C -1.356 174.783 176.117 0.036 0.000 1.100 104 I CA -0.568 60.774 61.300 0.071 0.000 1.043 104 I CB 2.339 40.316 38.000 -0.039 0.000 1.239 104 I HN 0.773 nan 8.210 nan 0.000 0.420 105 D N 4.467 124.889 120.400 0.036 0.000 2.648 105 D HA 0.324 5.010 4.640 0.076 0.000 0.244 105 D C -1.025 175.274 176.300 -0.001 0.000 1.244 105 D CA -0.327 53.682 54.000 0.015 0.000 0.772 105 D CB 1.436 42.249 40.800 0.021 0.000 1.379 105 D HN 0.348 nan 8.370 nan 0.000 0.428 106 K N -0.417 119.975 120.400 -0.013 0.000 3.096 106 K HA -0.116 4.249 4.320 0.076 0.000 0.266 106 K C -0.292 176.268 176.600 -0.066 0.000 1.043 106 K CA 0.596 56.867 56.287 -0.027 0.000 0.758 106 K CB -2.547 29.945 32.500 -0.014 0.000 1.260 106 K HN 0.356 nan 8.250 nan 0.000 0.481 107 V N -0.617 119.236 119.914 -0.102 0.000 2.439 107 V HA 0.572 4.738 4.120 0.076 0.000 0.282 107 V C 0.025 175.932 176.094 -0.311 0.000 1.039 107 V CA -0.401 61.760 62.300 -0.232 0.000 0.913 107 V CB 1.241 32.897 31.823 -0.278 0.000 0.983 107 V HN 0.328 nan 8.190 nan 0.000 0.460 108 K N 5.612 125.771 120.400 -0.401 0.000 2.482 108 K HA 0.584 4.949 4.320 0.076 0.000 0.251 108 K C -1.675 174.682 176.600 -0.406 0.000 0.936 108 K CA -0.278 55.831 56.287 -0.298 0.000 0.791 108 K CB 2.187 34.621 32.500 -0.110 0.000 1.213 108 K HN 0.689 nan 8.250 nan 0.000 0.428 109 F N 2.227 122.213 119.950 0.060 0.000 2.427 109 F HA 0.436 5.008 4.527 0.075 0.000 0.346 109 F C 1.311 177.150 175.800 0.065 0.000 1.120 109 F CA -0.578 57.465 58.000 0.072 0.000 1.033 109 F CB 1.583 40.632 39.000 0.081 0.000 1.126 109 F HN 0.408 nan 8.300 nan 0.000 0.462 110 R N 2.152 122.784 120.500 0.221 0.000 2.225 110 R HA 0.433 4.819 4.340 0.076 0.000 0.194 110 R C -0.339 176.044 176.300 0.139 0.000 0.949 110 R CA 0.321 56.507 56.100 0.144 0.000 1.088 110 R CB 0.755 31.110 30.300 0.091 0.000 1.106 110 R HN 0.466 nan 8.270 nan 0.000 0.566 111 I N 2.824 123.488 120.570 0.158 0.000 2.569 111 I HA 0.301 4.517 4.170 0.076 0.000 0.290 111 I C -2.443 173.767 176.117 0.155 0.000 1.088 111 I CA -2.629 58.749 61.300 0.131 0.000 1.047 111 I CB 2.560 40.620 38.000 0.099 0.000 1.237 111 I HN -0.150 nan 8.210 nan 0.000 0.421 112 P HA 0.108 nan 4.420 nan 0.000 0.268 112 P C -0.648 176.749 177.300 0.160 0.000 1.204 112 P CA -0.091 63.103 63.100 0.157 0.000 0.768 112 P CB 1.208 32.996 31.700 0.147 0.000 0.842 113 V N 3.806 123.842 119.914 0.204 0.000 2.439 113 V HA 0.433 4.599 4.120 0.076 0.000 0.282 113 V C 0.963 177.198 176.094 0.235 0.000 1.039 113 V CA 0.032 62.449 62.300 0.196 0.000 0.913 113 V CB 1.197 33.158 31.823 0.230 0.000 0.983 113 V HN 0.870 nan 8.190 nan 0.000 0.460 114 T N 3.376 118.016 114.554 0.144 0.000 2.887 114 T HA 0.642 5.038 4.350 0.076 0.000 0.292 114 T C -3.108 171.597 174.700 0.008 0.000 1.087 114 T CA -2.614 59.547 62.100 0.101 0.000 1.009 114 T CB 2.126 71.029 68.868 0.059 0.000 1.203 114 T HN 0.325 nan 8.240 nan 0.000 0.518 115 P HA 0.321 nan 4.420 nan 0.000 0.264 115 P C 1.062 178.339 177.300 -0.038 0.000 1.183 115 P CA 1.554 64.585 63.100 -0.115 0.000 0.763 115 P CB 0.189 31.791 31.700 -0.165 0.000 0.807 116 G N 1.756 110.547 108.800 -0.016 0.000 2.232 116 G HA2 -0.166 3.840 3.960 0.076 0.000 0.226 116 G HA3 -0.166 3.840 3.960 0.076 0.000 0.226 116 G C -0.083 174.804 174.900 -0.021 0.000 0.996 116 G CA -0.380 44.712 45.100 -0.014 0.000 0.626 116 G HN 0.494 nan 8.290 nan 0.000 0.509 117 D N 0.221 120.606 120.400 -0.025 0.000 2.304 117 D HA 0.501 5.186 4.640 0.076 0.000 0.247 117 D C 0.616 176.877 176.300 -0.065 0.000 1.089 117 D CA -0.193 53.783 54.000 -0.039 0.000 0.910 117 D CB 0.963 41.747 40.800 -0.027 0.000 1.199 117 D HN 0.357 nan 8.370 nan 0.000 0.426 118 R N 2.416 122.865 120.500 -0.085 0.000 2.247 118 R HA 0.263 4.649 4.340 0.076 0.000 0.329 118 R C -0.973 175.247 176.300 -0.135 0.000 1.014 118 R CA -0.791 55.238 56.100 -0.119 0.000 0.907 118 R CB 0.108 30.285 30.300 -0.205 0.000 1.146 118 R HN 0.195 nan 8.270 nan 0.000 0.499 119 L N 4.235 125.361 121.223 -0.162 0.000 2.363 119 L HA 0.224 4.610 4.340 0.076 0.000 0.286 119 L C -0.284 176.337 176.870 -0.415 0.000 1.106 119 L CA 0.432 55.115 54.840 -0.261 0.000 0.859 119 L CB 0.829 42.688 42.059 -0.333 0.000 1.223 119 L HN 0.597 nan 8.230 nan 0.000 0.446 120 E N 4.197 124.234 120.200 -0.273 0.000 2.197 120 E HA 0.231 4.627 4.350 0.076 0.000 0.281 120 E C -1.449 175.028 176.600 -0.204 0.000 0.995 120 E CA -0.562 55.700 56.400 -0.230 0.000 0.808 120 E CB 0.640 30.308 29.700 -0.054 0.000 1.093 120 E HN 0.569 nan 8.360 nan 0.000 0.394 121 Y N 2.908 123.205 120.300 -0.005 0.000 2.328 121 Y HA 0.277 4.875 4.550 0.079 0.000 0.337 121 Y C 0.060 175.878 175.900 -0.137 0.000 1.008 121 Y CA -0.873 57.228 58.100 0.001 0.000 1.129 121 Y CB 1.202 39.657 38.460 -0.008 0.000 1.185 121 Y HN 0.432 nan 8.280 nan 0.000 0.476 122 H N 5.140 124.323 119.070 0.188 0.000 2.792 122 H HA 0.338 4.940 4.556 0.077 0.000 0.298 122 H C -1.094 174.292 175.328 0.096 0.000 1.042 122 H CA -0.501 55.614 56.048 0.113 0.000 1.300 122 H CB 1.210 31.018 29.762 0.077 0.000 1.431 122 H HN 0.407 nan 8.280 nan 0.000 0.496 123 L N 3.056 124.368 121.223 0.147 0.000 2.362 123 L HA 0.367 4.753 4.340 0.076 0.000 0.271 123 L C 0.412 177.338 176.870 0.093 0.000 1.002 123 L CA -0.611 54.293 54.840 0.106 0.000 0.818 123 L CB 2.294 44.390 42.059 0.063 0.000 1.298 123 L HN 0.716 nan 8.230 nan 0.000 0.420 124 E N 1.342 121.595 120.200 0.087 0.000 2.312 124 E HA 0.580 4.976 4.350 0.076 0.000 0.267 124 E C -1.408 175.244 176.600 0.086 0.000 0.894 124 E CA -0.846 55.603 56.400 0.082 0.000 0.773 124 E CB 2.357 32.101 29.700 0.074 0.000 1.241 124 E HN 0.177 nan 8.360 nan 0.000 0.432 125 V N 3.695 123.666 119.914 0.094 0.000 2.508 125 V HA 0.030 4.196 4.120 0.076 0.000 0.281 125 V C 1.002 177.139 176.094 0.070 0.000 1.041 125 V CA 0.023 62.387 62.300 0.108 0.000 1.016 125 V CB 0.590 32.474 31.823 0.102 0.000 0.984 125 V HN 0.736 nan 8.190 nan 0.000 0.478 126 L N 3.375 124.635 121.223 0.062 0.000 2.357 126 L HA 0.359 4.745 4.340 0.076 0.000 0.211 126 L C 0.844 177.721 176.870 0.012 0.000 1.075 126 L CA 0.555 55.416 54.840 0.035 0.000 0.830 126 L CB 0.154 42.233 42.059 0.033 0.000 0.996 126 L HN 0.657 nan 8.230 nan 0.000 0.467 127 K N -0.345 120.058 120.400 0.004 0.000 2.653 127 K HA 0.312 4.678 4.320 0.076 0.000 0.274 127 K C -1.746 174.779 176.600 -0.125 0.000 0.974 127 K CA -0.633 55.618 56.287 -0.059 0.000 0.868 127 K CB 1.469 33.926 32.500 -0.072 0.000 1.408 127 K HN 0.196 nan 8.250 nan 0.000 0.397 128 H N 0.553 119.347 119.070 -0.460 0.000 3.064 128 H HA 0.624 5.226 4.556 0.077 0.000 0.352 128 H C -1.830 173.141 175.328 -0.595 0.000 1.260 128 H CA -1.029 54.551 56.048 -0.779 0.000 1.160 128 H CB 2.087 30.784 29.762 -1.775 0.000 1.879 128 H HN 0.518 nan 8.280 nan 0.000 0.544 129 K N 2.603 122.675 120.400 -0.546 0.000 2.587 129 K HA 0.430 4.796 4.320 0.076 0.000 0.256 129 K C 0.343 176.825 176.600 -0.196 0.000 0.974 129 K CA 0.269 56.332 56.287 -0.373 0.000 0.855 129 K CB 1.477 33.819 32.500 -0.264 0.000 1.292 129 K HN 1.252 nan 8.250 nan 0.000 0.444 130 G N 3.468 112.197 108.800 -0.118 0.000 2.583 130 G HA2 -0.327 3.679 3.960 0.076 0.000 0.292 130 G HA3 -0.327 3.679 3.960 0.076 0.000 0.292 130 G C 0.566 175.517 174.900 0.085 0.000 1.203 130 G CA 0.433 45.530 45.100 -0.006 0.000 0.987 130 G HN 0.520 nan 8.290 nan 0.000 0.554 131 M N 0.537 120.201 119.600 0.107 0.000 2.556 131 M HA 0.333 4.859 4.480 0.076 0.000 0.245 131 M C 1.277 177.722 176.300 0.242 0.000 1.128 131 M CA 0.591 55.989 55.300 0.163 0.000 1.069 131 M CB -0.458 32.216 32.600 0.124 0.000 1.469 131 M HN 0.331 nan 8.290 nan 0.000 0.494 132 I N 0.251 120.911 120.570 0.151 0.000 2.312 132 I HA 0.091 4.306 4.170 0.076 0.000 0.291 132 I C -1.096 175.066 176.117 0.074 0.000 1.031 132 I CA -0.254 61.119 61.300 0.122 0.000 1.293 132 I CB 0.487 38.499 38.000 0.020 0.000 1.403 132 I HN 0.105 nan 8.210 nan 0.000 0.484 133 W N 5.286 126.558 121.300 -0.046 0.000 2.702 133 W HA 0.471 5.178 4.660 0.079 0.000 0.331 133 W C -0.254 176.249 176.519 -0.027 0.000 1.049 133 W CA -0.573 56.753 57.345 -0.032 0.000 1.230 133 W CB 1.330 30.728 29.460 -0.104 0.000 1.408 133 W HN 0.335 nan 8.180 nan 0.000 0.492 134 Q N 3.359 123.247 119.800 0.147 0.000 2.341 134 Q HA 0.621 5.007 4.340 0.076 0.000 0.268 134 Q C -1.069 174.997 176.000 0.111 0.000 1.013 134 Q CA -0.559 55.306 55.803 0.102 0.000 0.798 134 Q CB 1.573 30.338 28.738 0.047 0.000 1.253 134 Q HN 0.510 nan 8.270 nan 0.000 0.457 135 V N 0.297 120.274 119.914 0.106 0.000 3.113 135 V HA 1.067 5.233 4.120 0.076 0.000 0.316 135 V C -0.284 175.854 176.094 0.073 0.000 1.125 135 V CA -0.275 62.081 62.300 0.094 0.000 1.026 135 V CB 1.808 33.685 31.823 0.090 0.000 1.080 135 V HN 0.772 nan 8.190 nan 0.000 0.444 136 G N -1.217 107.625 108.800 0.069 0.000 2.704 136 G HA2 0.915 4.920 3.960 0.076 0.000 0.293 136 G HA3 0.915 4.920 3.960 0.076 0.000 0.293 136 G C -0.433 174.509 174.900 0.070 0.000 1.421 136 G CA 0.056 45.193 45.100 0.062 0.000 0.870 136 G HN 1.845 nan 8.290 nan 0.000 0.492 137 G N -1.099 107.743 108.800 0.070 0.000 2.452 137 G HA2 0.753 4.759 3.960 0.076 0.000 0.224 137 G HA3 0.753 4.759 3.960 0.076 0.000 0.224 137 G C -0.445 174.507 174.900 0.087 0.000 1.208 137 G CA 1.123 46.277 45.100 0.089 0.000 0.946 137 G HN 1.909 nan 8.290 nan 0.000 0.481 138 T N -2.421 112.212 114.554 0.132 0.000 2.864 138 T HA 0.864 5.260 4.350 0.076 0.000 0.299 138 T C -0.539 174.292 174.700 0.217 0.000 1.166 138 T CA 0.236 62.411 62.100 0.124 0.000 1.007 138 T CB 1.679 70.581 68.868 0.057 0.000 1.219 138 T HN 2.147 nan 8.240 nan 0.000 0.506 139 A N 1.078 124.016 122.820 0.196 0.000 2.330 139 A HA 0.772 5.138 4.320 0.076 0.000 0.327 139 A C -0.494 177.179 177.584 0.147 0.000 1.155 139 A CA -0.757 51.416 52.037 0.227 0.000 0.803 139 A CB 1.104 20.263 19.000 0.265 0.000 1.208 139 A HN 0.806 nan 8.150 nan 0.000 0.477 140 Q N 0.536 120.410 119.800 0.123 0.000 2.397 140 Q HA 0.634 5.020 4.340 0.076 0.000 0.275 140 Q C -1.534 174.480 176.000 0.025 0.000 1.090 140 Q CA -0.846 55.003 55.803 0.076 0.000 0.809 140 Q CB 2.973 31.764 28.738 0.088 0.000 1.362 140 Q HN 0.479 nan 8.270 nan 0.000 0.431 141 V N 2.243 122.167 119.914 0.015 0.000 2.443 141 V HA 0.152 4.318 4.120 0.076 0.000 0.293 141 V C -0.425 175.664 176.094 -0.010 0.000 1.021 141 V CA -0.491 61.804 62.300 -0.010 0.000 0.848 141 V CB 1.512 33.338 31.823 0.004 0.000 0.998 141 V HN 0.923 nan 8.190 nan 0.000 0.424 142 D N 4.366 124.749 120.400 -0.028 0.000 2.697 142 D HA -0.179 4.507 4.640 0.076 0.000 0.238 142 D C 1.315 177.607 176.300 -0.014 0.000 1.152 142 D CA 2.106 56.090 54.000 -0.026 0.000 0.666 142 D CB -1.019 39.767 40.800 -0.023 0.000 1.037 142 D HN 1.461 nan 8.370 nan 0.000 0.423 143 G N -0.345 108.450 108.800 -0.009 0.000 2.267 143 G HA2 -0.367 3.639 3.960 0.076 0.000 0.257 143 G HA3 -0.367 3.639 3.960 0.076 0.000 0.257 143 G C 0.408 175.297 174.900 -0.018 0.000 0.998 143 G CA 0.749 45.841 45.100 -0.014 0.000 0.620 143 G HN 0.608 nan 8.290 nan 0.000 0.529 144 K N 0.614 121.011 120.400 -0.005 0.000 2.156 144 K HA 0.572 4.938 4.320 0.076 0.000 0.271 144 K C 0.270 176.877 176.600 0.011 0.000 0.995 144 K CA -0.772 55.516 56.287 0.001 0.000 0.890 144 K CB 2.585 35.092 32.500 0.012 0.000 1.073 144 K HN 0.026 nan 8.250 nan 0.000 0.454 145 V N 3.870 123.789 119.914 0.008 0.000 2.485 145 V HA -0.052 4.114 4.120 0.076 0.000 0.287 145 V C 1.194 177.320 176.094 0.053 0.000 1.022 145 V CA 0.136 62.450 62.300 0.023 0.000 1.067 145 V CB 0.766 32.594 31.823 0.008 0.000 0.967 145 V HN 0.757 nan 8.190 nan 0.000 0.479 146 V N 2.147 122.110 119.914 0.082 0.000 3.661 146 V HA 0.792 4.958 4.120 0.076 0.000 0.271 146 V C 0.537 176.728 176.094 0.162 0.000 1.315 146 V CA 0.716 63.090 62.300 0.123 0.000 1.072 146 V CB 0.087 31.993 31.823 0.138 0.000 0.830 146 V HN 1.011 nan 8.190 nan 0.000 0.443 147 A N -0.133 122.757 122.820 0.115 0.000 2.599 147 A HA 0.769 5.135 4.320 0.076 0.000 0.294 147 A C -1.211 176.374 177.584 0.002 0.000 1.055 147 A CA -0.676 51.393 52.037 0.054 0.000 0.683 147 A CB 1.256 20.346 19.000 0.148 0.000 1.278 147 A HN 0.431 nan 8.150 nan 0.000 0.412 148 E N -0.221 119.922 120.200 -0.095 0.000 2.317 148 E HA 0.777 5.173 4.350 0.076 0.000 0.270 148 E C -0.538 176.003 176.600 -0.100 0.000 0.885 148 E CA -0.747 55.617 56.400 -0.059 0.000 0.760 148 E CB 2.486 32.153 29.700 -0.056 0.000 1.227 148 E HN 1.528 nan 8.360 nan 0.000 0.434 149 A N 2.030 124.832 122.820 -0.031 0.000 2.597 149 A HA 0.514 4.880 4.320 0.076 0.000 0.292 149 A C -1.596 176.003 177.584 0.026 0.000 1.057 149 A CA -0.817 51.208 52.037 -0.021 0.000 0.674 149 A CB 1.498 20.493 19.000 -0.008 0.000 1.278 149 A HN 0.567 nan 8.150 nan 0.000 0.416 150 E N -0.176 120.046 120.200 0.037 0.000 2.317 150 E HA 0.690 5.085 4.350 0.076 0.000 0.270 150 E C -1.436 175.219 176.600 0.093 0.000 0.885 150 E CA -0.775 55.659 56.400 0.057 0.000 0.760 150 E CB 2.674 32.398 29.700 0.041 0.000 1.227 150 E HN 0.929 nan 8.360 nan 0.000 0.434 151 L N -1.185 120.106 121.223 0.113 0.000 2.622 151 L HA 0.644 5.030 4.340 0.076 0.000 0.258 151 L C -1.402 175.546 176.870 0.130 0.000 0.996 151 L CA -0.911 54.034 54.840 0.174 0.000 0.858 151 L CB 1.797 44.034 42.059 0.297 0.000 1.449 151 L HN 0.351 nan 8.230 nan 0.000 0.411 152 K N 1.196 121.686 120.400 0.150 0.000 2.426 152 K HA 0.934 5.300 4.320 0.076 0.000 0.254 152 K C -1.418 175.236 176.600 0.090 0.000 0.936 152 K CA -0.361 55.991 56.287 0.108 0.000 0.801 152 K CB 2.032 34.589 32.500 0.095 0.000 1.139 152 K HN 1.073 nan 8.250 nan 0.000 0.424 153 A N 3.929 126.773 122.820 0.040 0.000 2.469 153 A HA 0.738 5.104 4.320 0.076 0.000 0.299 153 A C -1.411 176.204 177.584 0.052 0.000 1.098 153 A CA -0.912 51.114 52.037 -0.019 0.000 0.737 153 A CB 1.624 20.501 19.000 -0.205 0.000 1.312 153 A HN 0.806 nan 8.150 nan 0.000 0.414 154 M N 1.858 121.499 119.600 0.069 0.000 2.395 154 M HA 0.658 5.184 4.480 0.076 0.000 0.307 154 M C -1.861 174.485 176.300 0.077 0.000 1.091 154 M CA -0.520 54.838 55.300 0.098 0.000 0.919 154 M CB 1.105 33.779 32.600 0.124 0.000 1.662 154 M HN 0.603 nan 8.290 nan 0.000 0.440 155 I N 4.084 124.665 120.570 0.018 0.000 2.385 155 I HA 0.719 4.935 4.170 0.076 0.000 0.294 155 I C -0.176 176.005 176.117 0.107 0.000 0.988 155 I CA -0.409 60.873 61.300 -0.030 0.000 1.265 155 I CB 1.604 39.474 38.000 -0.217 0.000 1.388 155 I HN 0.850 nan 8.210 nan 0.000 0.480 156 A N 5.245 128.148 122.820 0.139 0.000 2.556 156 A HA 0.552 4.918 4.320 0.076 0.000 0.294 156 A C -0.835 176.822 177.584 0.122 0.000 1.091 156 A CA -0.719 51.417 52.037 0.165 0.000 0.704 156 A CB 1.396 20.555 19.000 0.265 0.000 1.300 156 A HN 0.558 nan 8.150 nan 0.000 0.406 157 E N 1.032 121.289 120.200 0.095 0.000 2.384 157 E HA 0.059 4.455 4.350 0.076 0.000 0.266 157 E C 0.853 177.482 176.600 0.049 0.000 1.012 157 E CA -0.286 56.143 56.400 0.049 0.000 0.901 157 E CB 0.629 30.348 29.700 0.031 0.000 0.967 157 E HN 0.597 nan 8.360 nan 0.000 0.435 158 R N 1.524 122.033 120.500 0.015 0.000 2.140 158 R HA -0.213 4.173 4.340 0.076 0.000 0.250 158 R C 0.752 177.064 176.300 0.020 0.000 1.150 158 R CA 1.666 57.767 56.100 0.002 0.000 0.966 158 R CB 0.082 30.369 30.300 -0.022 0.000 0.869 158 R HN 0.554 nan 8.270 nan 0.000 0.445 159 E N 0.000 120.211 120.200 0.019 0.000 2.725 159 E HA 0.000 4.396 4.350 0.076 0.000 0.291 159 E CA 0.000 56.414 56.400 0.024 0.000 0.976 159 E CB 0.000 29.708 29.700 0.014 0.000 0.812 159 E HN 0.000 nan 8.360 nan 0.000 0.440