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 2r6x_1_B DATA FIRST_RESID 3 DATA SEQUENCE IYTKNGDKGQ TRIIXXQILY KNDPRVAAYG EVNELNSWVG YTKSLINSHT DATA SEQUENCE QVLSNELEEI QQLLFDCGHD LATPXXXXRH SFKFKQEQPT VWLEEKIDNY DATA SEQUENCE TQVVPAVKKF ILPGGTQLAS ALHVARTITR RAERQIVQLM REEQINQDVL DATA SEQUENCE IFINRLSDYF FAAARYANYL EQQPDMLYR 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.145 176.117 0.047 0.000 1.063 3 I CA 0.000 61.297 61.300 -0.004 0.000 1.566 3 I CB 0.000 38.045 38.000 0.075 0.000 1.214 4 Y N 2.793 123.106 120.300 0.020 0.000 2.350 4 Y HA 0.746 5.297 4.550 0.001 0.000 0.340 4 Y C 1.359 177.267 175.900 0.014 0.000 1.006 4 Y CA -0.135 57.976 58.100 0.018 0.000 1.166 4 Y CB 0.773 39.243 38.460 0.017 0.000 1.168 4 Y HN 0.179 nan 8.280 nan 0.000 0.502 5 T N -1.038 113.569 114.554 0.088 0.000 3.014 5 T HA 0.157 4.508 4.350 0.001 0.000 0.250 5 T C 0.757 175.501 174.700 0.074 0.000 1.060 5 T CA 0.225 62.342 62.100 0.028 0.000 1.040 5 T CB -0.297 68.577 68.868 0.010 0.000 0.971 5 T HN 0.838 nan 8.240 nan 0.000 0.497 6 K N 0.205 120.679 120.400 0.123 0.000 3.500 6 K HA -0.184 4.136 4.320 0.001 0.000 0.313 6 K C 0.596 177.225 176.600 0.048 0.000 1.338 6 K CA 0.824 57.168 56.287 0.095 0.000 0.963 6 K CB -1.641 30.920 32.500 0.102 0.000 1.267 6 K HN 0.320 nan 8.250 nan 0.000 0.448 7 N N 0.131 118.851 118.700 0.034 0.000 2.396 7 N HA -0.057 4.684 4.740 0.001 0.000 0.180 7 N C 1.652 177.161 175.510 -0.002 0.000 1.028 7 N CA 1.598 54.653 53.050 0.009 0.000 0.893 7 N CB -0.049 38.437 38.487 -0.002 0.000 0.967 7 N HN 0.484 nan 8.380 nan 0.000 0.440 8 G N -0.252 108.555 108.800 0.012 0.000 3.042 8 G HA2 -0.055 3.906 3.960 0.001 0.000 0.212 8 G HA3 -0.055 3.906 3.960 0.001 0.000 0.212 8 G C 0.761 175.668 174.900 0.012 0.000 1.166 8 G CA -0.120 44.984 45.100 0.006 0.000 0.767 8 G HN 0.085 nan 8.290 nan 0.000 0.546 9 D N 0.751 121.161 120.400 0.017 0.000 2.310 9 D HA -0.010 4.631 4.640 0.001 0.000 0.212 9 D C 1.995 178.305 176.300 0.018 0.000 0.965 9 D CA 0.811 54.822 54.000 0.019 0.000 0.879 9 D CB 0.180 40.993 40.800 0.022 0.000 0.921 9 D HN 0.305 nan 8.370 nan 0.000 0.510 10 K N -0.889 119.516 120.400 0.010 0.000 2.397 10 K HA 0.280 4.601 4.320 0.001 0.000 0.202 10 K C 0.905 177.522 176.600 0.029 0.000 1.022 10 K CA 0.285 56.581 56.287 0.017 0.000 1.141 10 K CB 1.100 33.602 32.500 0.004 0.000 0.857 10 K HN 0.078 nan 8.250 nan 0.000 0.514 11 G N 1.356 110.170 108.800 0.024 0.000 2.175 11 G HA2 -0.268 3.693 3.960 0.001 0.000 0.244 11 G HA3 -0.268 3.693 3.960 0.001 0.000 0.244 11 G C -0.090 174.811 174.900 0.001 0.000 0.982 11 G CA -0.126 45.007 45.100 0.055 0.000 0.641 11 G HN 0.341 nan 8.290 nan 0.000 0.527 12 Q N -0.504 119.233 119.800 -0.105 0.000 2.241 12 Q HA 0.789 5.129 4.340 0.001 0.000 0.262 12 Q C -0.127 175.810 176.000 -0.105 0.000 1.014 12 Q CA -0.042 55.638 55.803 -0.205 0.000 0.885 12 Q CB 2.237 30.755 28.738 -0.366 0.000 1.311 12 Q HN 0.221 nan 8.270 nan 0.000 0.461 13 T N -0.667 113.824 114.554 -0.104 0.000 2.718 13 T HA 0.407 4.758 4.350 0.001 0.000 0.306 13 T C -1.606 173.048 174.700 -0.078 0.000 1.485 13 T CA -0.755 61.306 62.100 -0.064 0.000 0.997 13 T CB 1.195 70.047 68.868 -0.027 0.000 1.504 13 T HN 0.408 nan 8.240 nan 0.000 0.497 14 R N 1.026 121.481 120.500 -0.075 0.000 2.758 14 R HA 0.785 5.125 4.340 0.001 0.000 0.265 14 R C -0.063 176.154 176.300 -0.138 0.000 1.016 14 R CA -0.690 55.352 56.100 -0.095 0.000 1.040 14 R CB 1.000 31.250 30.300 -0.084 0.000 1.152 14 R HN 0.776 nan 8.270 nan 0.000 0.503 15 I N -2.316 118.156 120.570 -0.164 0.000 3.322 15 I HA 0.480 4.650 4.170 0.001 0.000 0.313 15 I C 0.305 176.264 176.117 -0.263 0.000 1.129 15 I CA -1.284 59.870 61.300 -0.242 0.000 0.963 15 I CB 0.924 38.797 38.000 -0.213 0.000 1.273 15 I HN 0.140 nan 8.210 nan 0.000 0.473 20 I N 1.570 122.103 120.570 -0.061 0.000 2.395 20 I HA 0.739 4.910 4.170 0.001 0.000 0.289 20 I C 0.120 176.185 176.117 -0.088 0.000 1.023 20 I CA -0.351 60.898 61.300 -0.085 0.000 1.350 20 I CB -0.055 37.886 38.000 -0.099 0.000 1.409 20 I HN 0.612 nan 8.210 nan 0.000 0.507 21 L N 4.690 125.857 121.223 -0.094 0.000 2.333 21 L HA 0.578 4.918 4.340 0.001 0.000 0.263 21 L C -0.842 175.978 176.870 -0.084 0.000 1.014 21 L CA -1.001 53.811 54.840 -0.048 0.000 0.820 21 L CB 1.789 43.846 42.059 -0.003 0.000 1.352 21 L HN 0.465 nan 8.230 nan 0.000 0.421 22 Y N 0.674 120.971 120.300 -0.005 0.000 2.397 22 Y HA 0.028 4.578 4.550 0.001 0.000 0.335 22 Y C 1.299 177.201 175.900 0.005 0.000 1.213 22 Y CA 0.150 58.251 58.100 0.001 0.000 1.391 22 Y CB 0.760 39.221 38.460 0.002 0.000 1.293 22 Y HN 0.465 nan 8.280 nan 0.000 0.557 23 K N 1.234 121.737 120.400 0.170 0.000 2.280 23 K HA -0.161 4.160 4.320 0.001 0.000 0.202 23 K C 1.286 177.946 176.600 0.100 0.000 1.047 23 K CA 1.220 57.571 56.287 0.106 0.000 0.942 23 K CB -0.037 32.513 32.500 0.083 0.000 0.739 23 K HN 0.657 nan 8.250 nan 0.000 0.457 24 N N 0.517 119.283 118.700 0.111 0.000 2.398 24 N HA -0.114 4.627 4.740 0.001 0.000 0.188 24 N C -0.148 175.398 175.510 0.060 0.000 1.122 24 N CA 0.368 53.458 53.050 0.067 0.000 0.866 24 N CB -0.092 38.417 38.487 0.037 0.000 0.970 24 N HN 0.066 nan 8.380 nan 0.000 0.462 25 D N 2.247 122.698 120.400 0.085 0.000 2.488 25 D HA 0.002 4.643 4.640 0.001 0.000 0.238 25 D C -1.255 175.076 176.300 0.052 0.000 1.138 25 D CA -1.212 52.830 54.000 0.069 0.000 0.873 25 D CB 1.787 42.636 40.800 0.082 0.000 1.183 25 D HN 0.056 nan 8.370 nan 0.000 0.458 26 P HA -0.166 nan 4.420 nan 0.000 0.219 26 P C 1.316 178.643 177.300 0.046 0.000 1.146 26 P CA 0.994 64.116 63.100 0.037 0.000 0.808 26 P CB 0.147 31.864 31.700 0.028 0.000 0.779 27 R N 0.118 120.644 120.500 0.043 0.000 2.073 27 R HA -0.042 4.298 4.340 0.001 0.000 0.229 27 R C 1.988 178.327 176.300 0.066 0.000 1.120 27 R CA 1.077 57.203 56.100 0.042 0.000 0.967 27 R CB -0.644 29.665 30.300 0.014 0.000 0.862 27 R HN -0.035 nan 8.270 nan 0.000 0.436 28 V N 1.268 121.219 119.914 0.061 0.000 2.407 28 V HA -0.188 3.933 4.120 0.001 0.000 0.248 28 V C 2.479 178.661 176.094 0.146 0.000 1.055 28 V CA 1.890 64.251 62.300 0.101 0.000 1.049 28 V CB -0.544 31.323 31.823 0.073 0.000 0.662 28 V HN 0.542 nan 8.190 nan 0.000 0.455 29 A N -0.100 122.777 122.820 0.094 0.000 1.898 29 A HA -0.026 4.295 4.320 0.001 0.000 0.216 29 A C 2.409 180.035 177.584 0.071 0.000 1.181 29 A CA 1.782 53.862 52.037 0.072 0.000 0.620 29 A CB -0.680 18.348 19.000 0.047 0.000 0.819 29 A HN 0.544 nan 8.150 nan 0.000 0.442 30 A N -1.511 121.357 122.820 0.081 0.000 1.933 30 A HA -0.089 4.232 4.320 0.001 0.000 0.218 30 A C 2.121 179.764 177.584 0.098 0.000 1.175 30 A CA 1.658 53.739 52.037 0.072 0.000 0.628 30 A CB -0.733 18.307 19.000 0.067 0.000 0.814 30 A HN 0.696 nan 8.150 nan 0.000 0.444 31 Y N 0.701 120.997 120.300 -0.007 0.000 2.133 31 Y HA -0.004 4.547 4.550 0.001 0.000 0.287 31 Y C 2.498 178.397 175.900 -0.002 0.000 1.134 31 Y CA 1.444 59.534 58.100 -0.016 0.000 1.133 31 Y CB -0.904 37.540 38.460 -0.027 0.000 0.987 31 Y HN 0.220 nan 8.280 nan 0.000 0.502 32 G N 0.143 108.934 108.800 -0.015 0.000 2.442 32 G HA2 -0.244 3.717 3.960 0.001 0.000 0.219 32 G HA3 -0.244 3.717 3.960 0.001 0.000 0.219 32 G C 1.538 176.389 174.900 -0.082 0.000 1.141 32 G CA 1.105 46.156 45.100 -0.083 0.000 0.763 32 G HN 0.417 nan 8.290 nan 0.000 0.554 33 E N 0.290 120.468 120.200 -0.036 0.000 2.072 33 E HA -0.070 4.281 4.350 0.001 0.000 0.191 33 E C 2.869 179.454 176.600 -0.025 0.000 0.985 33 E CA 0.785 57.172 56.400 -0.020 0.000 0.801 33 E CB -0.477 29.223 29.700 -0.001 0.000 0.750 33 E HN 0.337 nan 8.360 nan 0.000 0.452 34 V N 2.388 122.275 119.914 -0.046 0.000 2.358 34 V HA -0.244 3.877 4.120 0.001 0.000 0.246 34 V C 2.305 178.368 176.094 -0.052 0.000 1.047 34 V CA 1.844 64.124 62.300 -0.034 0.000 1.035 34 V CB -0.649 31.148 31.823 -0.044 0.000 0.658 34 V HN 0.220 nan 8.190 nan 0.000 0.452 35 N N 0.539 119.143 118.700 -0.161 0.000 2.104 35 N HA -0.236 4.504 4.740 0.001 0.000 0.190 35 N C 1.925 177.424 175.510 -0.018 0.000 1.024 35 N CA 2.069 55.039 53.050 -0.133 0.000 0.853 35 N CB -0.221 38.098 38.487 -0.279 0.000 1.008 35 N HN 0.640 nan 8.380 nan 0.000 0.424 36 E N -0.655 119.537 120.200 -0.013 0.000 2.110 36 E HA -0.176 4.175 4.350 0.001 0.000 0.193 36 E C 1.944 178.600 176.600 0.094 0.000 0.988 36 E CA 0.767 57.191 56.400 0.039 0.000 0.804 36 E CB -0.193 29.515 29.700 0.014 0.000 0.745 36 E HN 0.332 nan 8.360 nan 0.000 0.458 37 L N 1.599 122.870 121.223 0.081 0.000 1.989 37 L HA -0.206 4.135 4.340 0.001 0.000 0.211 37 L C 1.896 178.878 176.870 0.187 0.000 1.071 37 L CA 2.242 57.162 54.840 0.133 0.000 0.749 37 L CB -0.986 41.145 42.059 0.120 0.000 0.890 37 L HN 0.197 nan 8.230 nan 0.000 0.431 38 N N -1.320 117.471 118.700 0.151 0.000 2.036 38 N HA -0.261 4.480 4.740 0.001 0.000 0.195 38 N C 1.885 177.487 175.510 0.154 0.000 1.037 38 N CA 1.537 54.684 53.050 0.163 0.000 0.855 38 N CB -0.085 38.490 38.487 0.147 0.000 1.033 38 N HN 0.408 nan 8.380 nan 0.000 0.423 39 S N -0.058 115.726 115.700 0.140 0.000 2.393 39 S HA -0.233 4.238 4.470 0.001 0.000 0.234 39 S C 1.339 176.041 174.600 0.169 0.000 1.064 39 S CA 1.422 59.706 58.200 0.141 0.000 1.088 39 S CB -0.547 62.739 63.200 0.144 0.000 0.939 39 S HN 0.555 nan 8.310 nan 0.000 0.448 40 W N 1.592 122.926 121.300 0.056 0.000 2.418 40 W HA -0.057 4.604 4.660 0.002 0.000 0.292 40 W C 1.781 178.354 176.519 0.091 0.000 1.213 40 W CA 0.792 58.174 57.345 0.063 0.000 1.283 40 W CB -0.227 29.226 29.460 -0.011 0.000 1.119 40 W HN 0.121 nan 8.180 nan 0.000 0.542 41 V N 1.175 121.154 119.914 0.108 0.000 2.358 41 V HA -0.221 3.900 4.120 0.001 0.000 0.246 41 V C 2.704 178.798 176.094 0.001 0.000 1.047 41 V CA 2.103 64.448 62.300 0.074 0.000 1.035 41 V CB -1.601 30.360 31.823 0.231 0.000 0.658 41 V HN 0.304 nan 8.190 nan 0.000 0.452 42 G N -1.164 107.650 108.800 0.022 0.000 2.476 42 G HA2 -0.365 3.596 3.960 0.001 0.000 0.218 42 G HA3 -0.365 3.596 3.960 0.001 0.000 0.218 42 G C 1.588 176.434 174.900 -0.089 0.000 1.164 42 G CA 1.366 46.463 45.100 -0.005 0.000 0.768 42 G HN 0.575 nan 8.290 nan 0.000 0.560 43 Y N 1.713 121.830 120.300 -0.304 0.000 2.242 43 Y HA -0.071 4.480 4.550 0.002 0.000 0.291 43 Y C 3.083 178.683 175.900 -0.501 0.000 1.137 43 Y CA 2.012 59.843 58.100 -0.449 0.000 1.181 43 Y CB -0.312 37.732 38.460 -0.693 0.000 0.989 43 Y HN 0.189 nan 8.280 nan 0.000 0.527 44 T N 0.576 114.795 114.554 -0.558 0.000 2.684 44 T HA -0.228 4.123 4.350 0.001 0.000 0.267 44 T C 1.889 176.430 174.700 -0.265 0.000 1.036 44 T CA 1.830 63.682 62.100 -0.412 0.000 1.148 44 T CB -0.274 68.459 68.868 -0.225 0.000 0.863 44 T HN 0.263 nan 8.240 nan 0.000 0.436 45 K N 1.098 121.397 120.400 -0.169 0.000 2.147 45 K HA -0.118 4.203 4.320 0.001 0.000 0.205 45 K C 2.504 179.019 176.600 -0.142 0.000 1.049 45 K CA 1.523 57.756 56.287 -0.090 0.000 0.936 45 K CB -0.186 32.300 32.500 -0.023 0.000 0.722 45 K HN 0.452 nan 8.250 nan 0.000 0.446 46 S N 0.437 115.995 115.700 -0.235 0.000 2.474 46 S HA -0.070 4.401 4.470 0.001 0.000 0.235 46 S C 1.712 176.156 174.600 -0.260 0.000 0.997 46 S CA 0.618 58.674 58.200 -0.240 0.000 0.949 46 S CB -0.300 62.725 63.200 -0.291 0.000 0.766 46 S HN 0.315 nan 8.310 nan 0.000 0.517 47 L N 0.663 121.700 121.223 -0.310 0.000 2.599 47 L HA 0.352 4.693 4.340 0.001 0.000 0.230 47 L C 0.662 177.456 176.870 -0.127 0.000 1.141 47 L CA -0.002 54.694 54.840 -0.240 0.000 0.877 47 L CB -0.399 41.499 42.059 -0.269 0.000 1.009 47 L HN 0.305 nan 8.230 nan 0.000 0.447 48 I N 1.784 122.295 120.570 -0.098 0.000 2.618 48 I HA -0.077 4.094 4.170 0.001 0.000 0.284 48 I C 0.268 176.365 176.117 -0.034 0.000 1.146 48 I CA 0.051 61.322 61.300 -0.048 0.000 1.425 48 I CB 0.563 38.549 38.000 -0.024 0.000 1.383 48 I HN 0.330 nan 8.210 nan 0.000 0.562 49 N N 2.715 121.409 118.700 -0.010 0.000 2.741 49 N HA 0.242 4.983 4.740 0.001 0.000 0.310 49 N C 0.654 176.178 175.510 0.024 0.000 1.295 49 N CA -0.420 52.637 53.050 0.012 0.000 0.893 49 N CB 0.408 38.917 38.487 0.037 0.000 1.247 49 N HN 0.471 nan 8.380 nan 0.000 0.596 50 S N -1.330 114.381 115.700 0.019 0.000 2.383 50 S HA -0.250 4.221 4.470 0.001 0.000 0.229 50 S C 1.316 175.875 174.600 -0.069 0.000 1.030 50 S CA 1.187 59.365 58.200 -0.036 0.000 1.002 50 S CB -1.031 62.122 63.200 -0.078 0.000 0.829 50 S HN 0.624 nan 8.310 nan 0.000 0.467 51 H N 2.023 121.060 119.070 -0.056 0.000 2.387 51 H HA 0.003 4.560 4.556 0.002 0.000 0.299 51 H C 2.367 177.642 175.328 -0.088 0.000 1.090 51 H CA 1.958 57.959 56.048 -0.079 0.000 1.332 51 H CB -0.290 29.412 29.762 -0.100 0.000 1.386 51 H HN 0.754 nan 8.280 nan 0.000 0.516 52 T N -2.648 111.938 114.554 0.054 0.000 3.092 52 T HA 0.042 4.393 4.350 0.001 0.000 0.258 52 T C 1.653 176.364 174.700 0.018 0.000 1.031 52 T CA -0.051 62.048 62.100 -0.001 0.000 0.925 52 T CB 0.376 69.232 68.868 -0.020 0.000 1.036 52 T HN 0.058 nan 8.240 nan 0.000 0.544 53 Q N 2.336 122.148 119.800 0.021 0.000 2.197 53 Q HA -0.120 4.221 4.340 0.001 0.000 0.207 53 Q C 2.195 178.232 176.000 0.062 0.000 0.984 53 Q CA 2.012 57.834 55.803 0.031 0.000 0.869 53 Q CB -0.958 27.789 28.738 0.014 0.000 0.906 53 Q HN 0.670 nan 8.270 nan 0.000 0.426 54 V N -2.197 117.762 119.914 0.074 0.000 2.867 54 V HA -0.139 3.981 4.120 0.001 0.000 0.260 54 V C 1.690 177.891 176.094 0.178 0.000 1.099 54 V CA 1.605 63.982 62.300 0.128 0.000 1.122 54 V CB -0.564 31.354 31.823 0.158 0.000 0.708 54 V HN 0.360 nan 8.190 nan 0.000 0.490 55 L N -0.017 121.300 121.223 0.157 0.000 2.529 55 L HA 0.111 4.452 4.340 0.001 0.000 0.223 55 L C 2.718 179.701 176.870 0.189 0.000 1.113 55 L CA 0.964 55.926 54.840 0.203 0.000 0.861 55 L CB -0.238 41.925 42.059 0.173 0.000 1.012 55 L HN 0.388 nan 8.230 nan 0.000 0.461 56 S N 0.673 116.454 115.700 0.135 0.000 2.365 56 S HA -0.265 4.205 4.470 0.001 0.000 0.225 56 S C 1.899 176.582 174.600 0.138 0.000 1.039 56 S CA 2.092 60.359 58.200 0.112 0.000 1.033 56 S CB -0.263 62.981 63.200 0.073 0.000 0.887 56 S HN 0.542 nan 8.310 nan 0.000 0.447 57 N N 0.807 119.596 118.700 0.149 0.000 2.188 57 N HA -0.147 4.594 4.740 0.001 0.000 0.184 57 N C 1.815 177.456 175.510 0.219 0.000 1.018 57 N CA 1.614 54.758 53.050 0.155 0.000 0.858 57 N CB -0.246 38.328 38.487 0.145 0.000 0.989 57 N HN 0.783 nan 8.380 nan 0.000 0.426 58 E N 0.658 121.032 120.200 0.291 0.000 2.208 58 E HA -0.109 4.241 4.350 0.001 0.000 0.193 58 E C 2.219 179.026 176.600 0.346 0.000 0.988 58 E CA 0.377 57.030 56.400 0.421 0.000 0.828 58 E CB -0.339 29.567 29.700 0.344 0.000 0.763 58 E HN 0.393 nan 8.360 nan 0.000 0.478 59 L N 1.723 123.112 121.223 0.277 0.000 2.056 59 L HA -0.167 4.174 4.340 0.001 0.000 0.207 59 L C 2.808 179.803 176.870 0.208 0.000 1.078 59 L CA 1.843 56.841 54.840 0.263 0.000 0.749 59 L CB -0.578 41.626 42.059 0.242 0.000 0.901 59 L HN 0.263 nan 8.230 nan 0.000 0.433 60 E N 0.198 120.494 120.200 0.159 0.000 2.110 60 E HA -0.296 4.055 4.350 0.001 0.000 0.193 60 E C 1.847 178.511 176.600 0.106 0.000 0.988 60 E CA 1.349 57.816 56.400 0.112 0.000 0.804 60 E CB -0.256 29.486 29.700 0.071 0.000 0.745 60 E HN 0.393 nan 8.360 nan 0.000 0.458 61 E N 1.915 122.190 120.200 0.124 0.000 2.031 61 E HA -0.160 4.191 4.350 0.001 0.000 0.193 61 E C 2.070 178.729 176.600 0.099 0.000 0.994 61 E CA 1.336 57.766 56.400 0.049 0.000 0.800 61 E CB -0.405 29.268 29.700 -0.044 0.000 0.752 61 E HN 0.395 nan 8.360 nan 0.000 0.447 62 I N 0.770 121.482 120.570 0.237 0.000 2.145 62 I HA -0.397 3.774 4.170 0.001 0.000 0.244 62 I C 2.622 178.894 176.117 0.258 0.000 1.075 62 I CA 1.808 63.289 61.300 0.301 0.000 1.332 62 I CB -0.429 37.737 38.000 0.277 0.000 1.033 62 I HN 0.289 nan 8.210 nan 0.000 0.410 63 Q N 0.073 119.999 119.800 0.210 0.000 2.096 63 Q HA -0.247 4.094 4.340 0.001 0.000 0.204 63 Q C 2.294 178.393 176.000 0.164 0.000 0.982 63 Q CA 1.277 57.189 55.803 0.182 0.000 0.850 63 Q CB -0.245 28.573 28.738 0.134 0.000 0.901 63 Q HN 0.590 nan 8.270 nan 0.000 0.422 64 Q N 0.663 120.529 119.800 0.111 0.000 2.061 64 Q HA -0.138 4.202 4.340 0.001 0.000 0.204 64 Q C 2.331 178.408 176.000 0.128 0.000 0.984 64 Q CA 1.182 57.041 55.803 0.093 0.000 0.846 64 Q CB -0.449 28.301 28.738 0.021 0.000 0.902 64 Q HN 0.432 nan 8.270 nan 0.000 0.421 65 L N 0.318 121.592 121.223 0.084 0.000 2.079 65 L HA -0.186 4.155 4.340 0.001 0.000 0.210 65 L C 2.485 179.338 176.870 -0.029 0.000 1.081 65 L CA 0.827 55.677 54.840 0.016 0.000 0.752 65 L CB -0.517 41.496 42.059 -0.076 0.000 0.896 65 L HN 0.163 nan 8.230 nan 0.000 0.433 66 L N -1.673 119.624 121.223 0.122 0.000 2.141 66 L HA -0.206 4.134 4.340 0.001 0.000 0.209 66 L C 2.528 179.458 176.870 0.099 0.000 1.094 66 L CA 0.952 55.861 54.840 0.115 0.000 0.763 66 L CB -0.445 41.731 42.059 0.196 0.000 0.908 66 L HN 0.158 nan 8.230 nan 0.000 0.437 67 F N 1.456 121.423 119.950 0.027 0.000 2.095 67 F HA -0.266 4.261 4.527 0.002 0.000 0.298 67 F C 2.232 178.076 175.800 0.073 0.000 1.104 67 F CA 1.791 59.820 58.000 0.049 0.000 1.232 67 F CB -0.184 38.848 39.000 0.053 0.000 0.987 67 F HN 0.146 nan 8.300 nan 0.000 0.475 68 D N -0.555 119.913 120.400 0.112 0.000 2.144 68 D HA -0.181 4.460 4.640 0.001 0.000 0.199 68 D C 2.563 178.858 176.300 -0.008 0.000 0.984 68 D CA 1.475 55.510 54.000 0.058 0.000 0.834 68 D CB -0.998 39.890 40.800 0.146 0.000 0.955 68 D HN 0.320 nan 8.370 nan 0.000 0.465 69 C N 0.999 120.184 119.300 -0.192 0.000 2.413 69 C HA -0.088 4.373 4.460 0.001 0.000 0.276 69 C C 2.848 177.807 174.990 -0.051 0.000 1.236 69 C CA 1.145 60.007 59.018 -0.260 0.000 1.735 69 C CB -1.252 26.285 27.740 -0.337 0.000 2.031 69 C HN 0.469 nan 8.230 nan 0.000 0.474 70 G N -0.767 108.014 108.800 -0.032 0.000 2.491 70 G HA2 -0.329 3.631 3.960 0.001 0.000 0.218 70 G HA3 -0.329 3.631 3.960 0.001 0.000 0.218 70 G C 1.191 176.233 174.900 0.237 0.000 1.180 70 G CA 1.588 46.734 45.100 0.076 0.000 0.774 70 G HN 0.778 nan 8.290 nan 0.000 0.562 71 H N 0.770 119.823 119.070 -0.029 0.000 2.289 71 H HA -0.124 4.432 4.556 0.001 0.000 0.296 71 H C 2.170 177.521 175.328 0.038 0.000 1.091 71 H CA 2.236 58.263 56.048 -0.036 0.000 1.274 71 H CB -0.128 29.593 29.762 -0.068 0.000 1.364 71 H HN 0.268 nan 8.280 nan 0.000 0.490 72 D N 0.032 120.636 120.400 0.341 0.000 2.144 72 D HA -0.117 4.523 4.640 0.001 0.000 0.199 72 D C 2.074 178.491 176.300 0.195 0.000 0.984 72 D CA 0.587 54.809 54.000 0.370 0.000 0.834 72 D CB -0.178 40.768 40.800 0.243 0.000 0.955 72 D HN 0.288 nan 8.370 nan 0.000 0.465 73 L N 0.436 121.718 121.223 0.098 0.000 2.201 73 L HA 0.030 4.370 4.340 0.001 0.000 0.212 73 L C 2.081 178.958 176.870 0.012 0.000 1.105 73 L CA 0.896 55.781 54.840 0.076 0.000 0.775 73 L CB -1.166 40.960 42.059 0.111 0.000 0.913 73 L HN -0.051 nan 8.230 nan 0.000 0.440 74 A N -2.116 120.633 122.820 -0.117 0.000 2.238 74 A HA 0.073 4.394 4.320 0.001 0.000 0.208 74 A C 0.884 178.307 177.584 -0.269 0.000 1.177 74 A CA 0.264 52.095 52.037 -0.343 0.000 0.804 74 A CB -0.528 18.037 19.000 -0.726 0.000 0.823 74 A HN 0.306 nan 8.150 nan 0.000 0.482 75 T N 2.968 117.445 114.554 -0.127 0.000 2.781 75 T HA 0.457 4.808 4.350 0.001 0.000 0.305 75 T C -2.512 172.202 174.700 0.022 0.000 1.001 75 T CA -1.011 61.031 62.100 -0.097 0.000 0.950 75 T CB 1.339 70.191 68.868 -0.027 0.000 0.955 75 T HN 0.144 nan 8.240 nan 0.000 0.471 82 H N 1.066 120.102 119.070 -0.057 0.000 3.092 82 H HA 0.540 5.096 4.556 0.001 0.000 0.308 82 H C -0.856 174.410 175.328 -0.103 0.000 1.047 82 H CA 0.100 56.119 56.048 -0.048 0.000 1.466 82 H CB 1.777 31.501 29.762 -0.063 0.000 1.597 82 H HN 0.566 nan 8.280 nan 0.000 0.512 83 S N 1.816 117.544 115.700 0.046 0.000 2.739 83 S HA 0.567 5.037 4.470 0.001 0.000 0.306 83 S C -0.274 174.357 174.600 0.053 0.000 1.115 83 S CA -0.820 57.324 58.200 -0.093 0.000 0.985 83 S CB 1.304 64.456 63.200 -0.081 0.000 1.133 83 S HN 0.127 nan 8.310 nan 0.000 0.541 84 F N 1.131 121.154 119.950 0.122 0.000 2.504 84 F HA 0.489 5.017 4.527 0.001 0.000 0.369 84 F C 1.589 177.435 175.800 0.077 0.000 1.082 84 F CA -0.241 57.838 58.000 0.131 0.000 1.216 84 F CB 0.075 39.138 39.000 0.106 0.000 1.108 84 F HN 0.969 nan 8.300 nan 0.000 0.554 85 K N 3.812 124.369 120.400 0.262 0.000 2.334 85 K HA 0.093 4.413 4.320 0.001 0.000 0.195 85 K C 0.222 176.876 176.600 0.090 0.000 1.045 85 K CA 0.195 56.524 56.287 0.071 0.000 1.004 85 K CB -0.501 31.916 32.500 -0.139 0.000 0.837 85 K HN 0.474 nan 8.250 nan 0.000 0.510 86 F N 2.620 122.569 119.950 -0.001 0.000 2.411 86 F HA 0.369 4.896 4.527 0.001 0.000 0.355 86 F C -0.305 175.453 175.800 -0.069 0.000 1.117 86 F CA -0.604 57.352 58.000 -0.073 0.000 1.139 86 F CB 1.290 40.227 39.000 -0.105 0.000 1.120 86 F HN -0.161 nan 8.300 nan 0.000 0.493 87 K N 4.793 124.735 120.400 -0.763 0.000 2.221 87 K HA 0.260 4.581 4.320 0.001 0.000 0.258 87 K C 0.383 176.382 176.600 -1.001 0.000 0.944 87 K CA -0.604 55.309 56.287 -0.624 0.000 0.823 87 K CB 1.633 33.936 32.500 -0.328 0.000 1.113 87 K HN 0.788 nan 8.250 nan 0.000 0.431 88 Q N 0.496 119.940 119.800 -0.594 0.000 2.396 88 Q HA 0.103 4.444 4.340 0.001 0.000 0.209 88 Q C 1.822 177.727 176.000 -0.159 0.000 0.906 88 Q CA 1.370 56.937 55.803 -0.393 0.000 0.927 88 Q CB -0.377 28.371 28.738 0.016 0.000 1.069 88 Q HN 0.671 nan 8.270 nan 0.000 0.523 89 E N 1.407 121.522 120.200 -0.143 0.000 2.023 89 E HA -0.291 4.059 4.350 0.001 0.000 0.196 89 E C 2.039 178.624 176.600 -0.025 0.000 1.003 89 E CA 2.467 58.834 56.400 -0.054 0.000 0.809 89 E CB -1.349 28.319 29.700 -0.053 0.000 0.755 89 E HN 0.638 nan 8.360 nan 0.000 0.449 90 Q N -0.065 119.692 119.800 -0.071 0.000 2.046 90 Q HA -0.015 4.325 4.340 0.001 0.000 0.200 90 Q C 0.156 176.179 176.000 0.038 0.000 0.975 90 Q CA 1.445 57.229 55.803 -0.032 0.000 0.836 90 Q CB -1.874 26.818 28.738 -0.077 0.000 0.896 90 Q HN 0.626 nan 8.270 nan 0.000 0.428 91 P HA -0.085 nan 4.420 nan 0.000 0.215 91 P C 1.477 179.064 177.300 0.479 0.000 1.153 91 P CA 2.143 65.339 63.100 0.160 0.000 0.853 91 P CB -0.431 31.236 31.700 -0.055 0.000 0.788 92 T N -1.107 113.671 114.554 0.372 0.000 2.857 92 T HA -0.060 4.290 4.350 0.001 0.000 0.266 92 T C 2.149 176.976 174.700 0.210 0.000 1.048 92 T CA 1.437 63.746 62.100 0.349 0.000 1.139 92 T CB -1.378 67.658 68.868 0.280 0.000 0.874 92 T HN -0.038 nan 8.240 nan 0.000 0.455 93 V N 0.703 120.720 119.914 0.171 0.000 2.332 93 V HA -0.135 3.986 4.120 0.001 0.000 0.248 93 V C 2.270 178.454 176.094 0.150 0.000 1.055 93 V CA 2.341 64.713 62.300 0.121 0.000 1.038 93 V CB -1.065 nan 31.823 nan 0.000 0.651 93 V HN 0.650 nan 8.190 nan 0.000 0.450 94 W N 0.060 121.363 121.300 0.006 0.000 2.363 94 W HA -0.123 4.537 4.660 0.000 0.000 0.296 94 W C 2.062 178.558 176.519 -0.038 0.000 1.212 94 W CA 2.047 59.383 57.345 -0.015 0.000 1.260 94 W CB -0.032 29.427 29.460 -0.001 0.000 1.131 94 W HN 0.294 nan 8.180 nan 0.000 0.530 95 L N 0.278 121.502 121.223 0.003 0.000 2.093 95 L HA -0.175 4.166 4.340 0.001 0.000 0.208 95 L C 2.368 179.140 176.870 -0.163 0.000 1.085 95 L CA 1.684 56.400 54.840 -0.208 0.000 0.755 95 L CB -0.850 41.158 42.059 -0.086 0.000 0.904 95 L HN 0.022 nan 8.230 nan 0.000 0.435 96 E N -0.264 119.891 120.200 -0.076 0.000 2.077 96 E HA -0.188 4.162 4.350 0.001 0.000 0.193 96 E C 2.199 178.718 176.600 -0.135 0.000 0.989 96 E CA 1.428 57.783 56.400 -0.075 0.000 0.800 96 E CB 0.046 29.734 29.700 -0.021 0.000 0.746 96 E HN 0.328 nan 8.360 nan 0.000 0.452 97 E N 0.649 120.753 120.200 -0.160 0.000 2.077 97 E HA -0.165 4.186 4.350 0.001 0.000 0.193 97 E C 1.883 178.281 176.600 -0.336 0.000 0.989 97 E CA 1.134 57.418 56.400 -0.193 0.000 0.800 97 E CB -0.148 29.464 29.700 -0.146 0.000 0.746 97 E HN 0.283 nan 8.360 nan 0.000 0.452 98 K N -0.211 119.892 120.400 -0.495 0.000 2.025 98 K HA 0.006 4.327 4.320 0.001 0.000 0.207 98 K C 2.280 178.405 176.600 -0.792 0.000 1.049 98 K CA 1.347 57.128 56.287 -0.844 0.000 0.933 98 K CB -0.316 31.657 32.500 -0.879 0.000 0.714 98 K HN 0.207 nan 8.250 nan 0.000 0.438 99 I N 1.671 122.009 120.570 -0.386 0.000 2.151 99 I HA -0.359 3.811 4.170 0.001 0.000 0.243 99 I C 1.777 177.793 176.117 -0.167 0.000 1.080 99 I CA 1.382 62.561 61.300 -0.201 0.000 1.339 99 I CB -0.330 37.618 38.000 -0.086 0.000 1.039 99 I HN 0.213 nan 8.210 nan 0.000 0.409 100 D N 0.444 120.742 120.400 -0.171 0.000 2.084 100 D HA -0.202 4.438 4.640 0.001 0.000 0.194 100 D C 1.850 178.069 176.300 -0.135 0.000 0.990 100 D CA 1.523 55.452 54.000 -0.119 0.000 0.826 100 D CB -0.710 40.029 40.800 -0.100 0.000 0.971 100 D HN 0.289 nan 8.370 nan 0.000 0.453 101 N N 0.134 118.708 118.700 -0.211 0.000 2.061 101 N HA -0.223 4.517 4.740 0.001 0.000 0.193 101 N C 1.803 177.233 175.510 -0.133 0.000 1.030 101 N CA 1.355 54.289 53.050 -0.193 0.000 0.856 101 N CB -0.392 37.936 38.487 -0.265 0.000 1.023 101 N HN 0.110 nan 8.380 nan 0.000 0.424 102 Y N 0.773 120.874 120.300 -0.332 0.000 2.181 102 Y HA -0.057 4.493 4.550 0.000 0.000 0.288 102 Y C 2.665 178.424 175.900 -0.235 0.000 1.146 102 Y CA 1.483 59.336 58.100 -0.412 0.000 1.164 102 Y CB -1.284 36.912 38.460 -0.440 0.000 0.982 102 Y HN 0.130 nan 8.280 nan 0.000 0.515 103 T N -0.323 114.228 114.554 -0.004 0.000 2.720 103 T HA -0.265 4.086 4.350 0.001 0.000 0.268 103 T C 2.282 176.962 174.700 -0.033 0.000 1.037 103 T CA 2.026 64.123 62.100 -0.005 0.000 1.144 103 T CB -0.660 68.216 68.868 0.013 0.000 0.864 103 T HN 0.534 nan 8.240 nan 0.000 0.444 104 Q N 0.688 120.457 119.800 -0.051 0.000 2.167 104 Q HA 0.012 4.353 4.340 0.001 0.000 0.202 104 Q C 2.548 178.501 176.000 -0.078 0.000 0.970 104 Q CA 1.531 57.303 55.803 -0.053 0.000 0.855 104 Q CB -1.103 27.606 28.738 -0.049 0.000 0.911 104 Q HN 0.590 nan 8.270 nan 0.000 0.438 105 V N 0.735 120.571 119.914 -0.129 0.000 2.951 105 V HA 0.044 4.164 4.120 0.001 0.000 0.255 105 V C 1.449 177.284 176.094 -0.431 0.000 1.088 105 V CA 0.739 62.898 62.300 -0.236 0.000 1.109 105 V CB -0.161 31.517 31.823 -0.241 0.000 0.724 105 V HN 0.637 nan 8.190 nan 0.000 0.471 106 V N -1.778 117.954 119.914 -0.303 0.000 2.904 106 V HA 0.535 4.655 4.120 0.001 0.000 0.305 106 V C -2.329 173.722 176.094 -0.073 0.000 1.067 106 V CA -2.409 59.747 62.300 -0.241 0.000 1.044 106 V CB 0.237 31.986 31.823 -0.123 0.000 1.050 106 V HN 0.169 nan 8.190 nan 0.000 0.475 107 P HA 0.322 nan 4.420 nan 0.000 0.268 107 P C -0.293 177.019 177.300 0.020 0.000 1.205 107 P CA 0.198 63.316 63.100 0.031 0.000 0.771 107 P CB 0.327 32.061 31.700 0.057 0.000 0.858 108 A N 2.446 125.277 122.820 0.018 0.000 2.451 108 A HA 0.487 4.807 4.320 0.001 0.000 0.266 108 A C 0.276 177.873 177.584 0.021 0.000 1.119 108 A CA -0.126 51.923 52.037 0.020 0.000 0.786 108 A CB -0.911 18.097 19.000 0.013 0.000 1.061 108 A HN 0.575 nan 8.150 nan 0.000 0.503 109 V N 0.978 120.908 119.914 0.027 0.000 2.732 109 V HA 0.908 5.028 4.120 0.001 0.000 0.310 109 V C 0.673 176.766 176.094 -0.003 0.000 1.053 109 V CA 0.752 63.063 62.300 0.018 0.000 0.957 109 V CB 0.603 32.449 31.823 0.038 0.000 1.018 109 V HN 2.263 nan 8.190 nan 0.000 0.452 110 K N 2.852 123.233 120.400 -0.032 0.000 7.977 110 K HA -0.081 4.239 4.320 0.001 0.000 0.190 110 K C 0.579 177.124 176.600 -0.093 0.000 1.585 110 K CA 1.108 57.370 56.287 -0.042 0.000 0.921 110 K CB -1.985 30.507 32.500 -0.013 0.000 0.380 110 K HN 1.340 nan 8.250 nan 0.000 0.430 111 K N 0.010 120.369 120.400 -0.068 0.000 2.393 111 K HA 0.805 5.126 4.320 0.001 0.000 0.241 111 K C 0.101 176.632 176.600 -0.116 0.000 1.055 111 K CA -0.641 55.574 56.287 -0.120 0.000 0.951 111 K CB 0.465 32.976 32.500 0.018 0.000 1.285 111 K HN 0.418 nan 8.250 nan 0.000 0.500 112 F N 0.978 121.012 119.950 0.140 0.000 2.529 112 F HA 0.161 4.689 4.527 0.001 0.000 0.365 112 F C 0.926 176.817 175.800 0.151 0.000 1.102 112 F CA -0.270 57.799 58.000 0.115 0.000 1.271 112 F CB -0.129 38.884 39.000 0.022 0.000 1.120 112 F HN 0.168 nan 8.300 nan 0.000 0.579 113 I N 4.448 125.243 120.570 0.375 0.000 2.342 113 I HA 0.177 4.347 4.170 0.001 0.000 0.291 113 I C -0.241 176.000 176.117 0.206 0.000 1.010 113 I CA -0.161 61.305 61.300 0.277 0.000 1.308 113 I CB 0.556 38.747 38.000 0.319 0.000 1.400 113 I HN 0.328 nan 8.210 nan 0.000 0.488 114 L N 8.301 129.587 121.223 0.105 0.000 2.357 114 L HA 0.434 4.775 4.340 0.001 0.000 0.273 114 L C -2.057 174.697 176.870 -0.193 0.000 1.080 114 L CA -1.905 52.939 54.840 0.007 0.000 0.803 114 L CB 0.749 42.838 42.059 0.050 0.000 1.174 114 L HN 0.344 nan 8.230 nan 0.000 0.443 115 P HA 0.274 nan 4.420 nan 0.000 0.271 115 P C -0.159 176.960 177.300 -0.302 0.000 1.226 115 P CA 0.253 62.944 63.100 -0.681 0.000 0.765 115 P CB 1.152 32.661 31.700 -0.318 0.000 0.835 116 G N 0.730 109.399 108.800 -0.218 0.000 2.359 116 G HA2 0.495 4.456 3.960 0.001 0.000 0.293 116 G HA3 0.495 4.456 3.960 0.001 0.000 0.293 116 G C -0.526 174.393 174.900 0.032 0.000 1.300 116 G CA 0.581 45.669 45.100 -0.019 0.000 0.888 116 G HN 0.824 nan 8.290 nan 0.000 0.541 117 G N -1.657 107.160 108.800 0.028 0.000 2.254 117 G HA2 0.532 4.493 3.960 0.001 0.000 0.193 117 G HA3 0.532 4.493 3.960 0.001 0.000 0.193 117 G C 0.711 175.618 174.900 0.011 0.000 1.233 117 G CA 0.885 45.996 45.100 0.018 0.000 1.290 117 G HN 2.599 nan 8.290 nan 0.000 0.517 118 T N -0.726 113.826 114.554 -0.003 0.000 2.802 118 T HA 0.369 4.720 4.350 0.001 0.000 0.305 118 T C 1.399 176.106 174.700 0.012 0.000 1.053 118 T CA 1.231 63.320 62.100 -0.019 0.000 1.058 118 T CB 1.419 70.253 68.868 -0.057 0.000 0.988 118 T HN 0.830 nan 8.240 nan 0.000 0.539 119 Q N -0.336 119.467 119.800 0.005 0.000 2.061 119 Q HA -0.134 4.207 4.340 0.001 0.000 0.204 119 Q C 2.066 178.091 176.000 0.042 0.000 0.984 119 Q CA 1.594 57.415 55.803 0.031 0.000 0.846 119 Q CB -0.295 28.452 28.738 0.014 0.000 0.902 119 Q HN 0.738 nan 8.270 nan 0.000 0.421 120 L N 0.395 121.620 121.223 0.004 0.000 2.017 120 L HA -0.131 4.209 4.340 0.001 0.000 0.208 120 L C 2.248 179.142 176.870 0.040 0.000 1.073 120 L CA 2.109 56.952 54.840 0.005 0.000 0.745 120 L CB -0.772 41.271 42.059 -0.027 0.000 0.894 120 L HN 0.262 nan 8.230 nan 0.000 0.432 121 A N -1.444 121.393 122.820 0.029 0.000 1.917 121 A HA -0.261 4.060 4.320 0.001 0.000 0.219 121 A C 2.416 180.100 177.584 0.167 0.000 1.182 121 A CA 2.313 54.384 52.037 0.056 0.000 0.633 121 A CB -1.072 17.962 19.000 0.057 0.000 0.819 121 A HN 0.538 nan 8.150 nan 0.000 0.448 122 S N -0.433 115.368 115.700 0.169 0.000 2.368 122 S HA -0.021 4.449 4.470 0.001 0.000 0.225 122 S C 2.308 177.062 174.600 0.257 0.000 1.030 122 S CA 1.191 59.515 58.200 0.205 0.000 0.999 122 S CB -0.466 62.821 63.200 0.145 0.000 0.844 122 S HN 0.823 nan 8.310 nan 0.000 0.459 123 A N 1.297 124.280 122.820 0.271 0.000 1.898 123 A HA 0.018 4.338 4.320 0.001 0.000 0.216 123 A C 2.088 179.905 177.584 0.388 0.000 1.181 123 A CA 1.110 53.413 52.037 0.444 0.000 0.620 123 A CB -0.681 18.485 19.000 0.277 0.000 0.819 123 A HN 0.451 nan 8.150 nan 0.000 0.442 124 L N -1.426 119.907 121.223 0.183 0.000 2.141 124 L HA -0.161 4.180 4.340 0.001 0.000 0.209 124 L C 2.592 179.471 176.870 0.015 0.000 1.094 124 L CA 1.060 55.946 54.840 0.076 0.000 0.763 124 L CB -0.630 41.460 42.059 0.051 0.000 0.908 124 L HN 0.445 nan 8.230 nan 0.000 0.437 125 H N -0.798 118.329 119.070 0.096 0.000 2.389 125 H HA -0.079 4.478 4.556 0.001 0.000 0.299 125 H C 2.407 177.745 175.328 0.017 0.000 1.081 125 H CA 1.522 57.618 56.048 0.080 0.000 1.345 125 H CB 0.093 29.897 29.762 0.070 0.000 1.393 125 H HN 0.133 nan 8.280 nan 0.000 0.520 126 V N 1.113 121.094 119.914 0.112 0.000 2.407 126 V HA -0.241 3.879 4.120 0.001 0.000 0.248 126 V C 2.794 178.710 176.094 -0.295 0.000 1.055 126 V CA 1.468 63.679 62.300 -0.149 0.000 1.049 126 V CB -0.955 30.683 31.823 -0.308 0.000 0.662 126 V HN 0.448 nan 8.190 nan 0.000 0.455 127 A N -0.104 122.618 122.820 -0.163 0.000 1.972 127 A HA -0.263 4.058 4.320 0.001 0.000 0.219 127 A C 2.407 179.775 177.584 -0.360 0.000 1.169 127 A CA 2.028 53.850 52.037 -0.358 0.000 0.635 127 A CB -0.569 17.983 19.000 -0.747 0.000 0.810 127 A HN 0.505 nan 8.150 nan 0.000 0.446 128 R N -0.242 120.198 120.500 -0.101 0.000 2.073 128 R HA -0.143 4.198 4.340 0.001 0.000 0.234 128 R C 2.336 178.679 176.300 0.072 0.000 1.134 128 R CA 2.257 58.444 56.100 0.146 0.000 0.952 128 R CB -0.524 29.924 30.300 0.246 0.000 0.850 128 R HN 0.660 nan 8.270 nan 0.000 0.433 129 T N -1.392 113.162 114.554 -0.000 0.000 2.904 129 T HA 0.002 4.352 4.350 0.001 0.000 0.267 129 T C 2.020 176.678 174.700 -0.070 0.000 1.059 129 T CA 0.971 63.052 62.100 -0.032 0.000 1.137 129 T CB -0.245 68.589 68.868 -0.057 0.000 0.879 129 T HN 0.205 nan 8.240 nan 0.000 0.467 130 I N 1.632 122.124 120.570 -0.130 0.000 2.315 130 I HA -0.125 4.045 4.170 0.001 0.000 0.248 130 I C 2.817 178.917 176.117 -0.029 0.000 1.117 130 I CA 1.228 62.456 61.300 -0.119 0.000 1.404 130 I CB -0.908 36.973 38.000 -0.199 0.000 1.071 130 I HN 0.272 nan 8.210 nan 0.000 0.419 131 T N 0.887 115.453 114.554 0.020 0.000 2.720 131 T HA -0.180 4.171 4.350 0.001 0.000 0.268 131 T C 1.986 176.721 174.700 0.058 0.000 1.037 131 T CA 1.433 63.592 62.100 0.097 0.000 1.144 131 T CB -0.252 68.759 68.868 0.239 0.000 0.864 131 T HN 0.354 nan 8.240 nan 0.000 0.444 132 R N 0.446 120.971 120.500 0.041 0.000 2.148 132 R HA 0.099 4.439 4.340 0.001 0.000 0.223 132 R C 2.611 178.912 176.300 0.002 0.000 1.088 132 R CA 0.807 56.920 56.100 0.021 0.000 0.985 132 R CB -0.162 30.146 30.300 0.014 0.000 0.880 132 R HN 0.318 nan 8.270 nan 0.000 0.451 133 R N 1.168 121.662 120.500 -0.010 0.000 2.075 133 R HA -0.052 4.288 4.340 0.001 0.000 0.232 133 R C 2.125 178.421 176.300 -0.007 0.000 1.126 133 R CA 1.478 57.566 56.100 -0.019 0.000 0.963 133 R CB -0.235 30.041 30.300 -0.039 0.000 0.858 133 R HN 0.179 nan 8.270 nan 0.000 0.435 134 A N 0.929 123.751 122.820 0.003 0.000 1.902 134 A HA -0.205 4.116 4.320 0.001 0.000 0.217 134 A C 2.070 179.665 177.584 0.017 0.000 1.181 134 A CA 1.606 53.650 52.037 0.012 0.000 0.623 134 A CB -0.663 18.350 19.000 0.022 0.000 0.818 134 A HN 0.633 nan 8.150 nan 0.000 0.443 135 E N -0.151 120.061 120.200 0.020 0.000 2.070 135 E HA -0.257 4.094 4.350 0.001 0.000 0.197 135 E C 2.248 178.855 176.600 0.012 0.000 1.004 135 E CA 1.406 57.817 56.400 0.019 0.000 0.805 135 E CB -0.133 29.578 29.700 0.019 0.000 0.744 135 E HN 0.596 nan 8.360 nan 0.000 0.451 136 R N -0.158 120.345 120.500 0.006 0.000 2.105 136 R HA -0.181 4.160 4.340 0.001 0.000 0.239 136 R C 2.457 178.761 176.300 0.006 0.000 1.135 136 R CA 1.569 57.670 56.100 0.002 0.000 0.967 136 R CB -0.225 30.072 30.300 -0.005 0.000 0.861 136 R HN 0.158 nan 8.270 nan 0.000 0.442 137 Q N 0.919 120.724 119.800 0.009 0.000 2.187 137 Q HA 0.018 4.358 4.340 0.001 0.000 0.199 137 Q C 1.782 177.794 176.000 0.020 0.000 0.957 137 Q CA 1.139 56.950 55.803 0.014 0.000 0.857 137 Q CB 0.048 28.795 28.738 0.015 0.000 0.929 137 Q HN 0.331 nan 8.270 nan 0.000 0.453 138 I N -0.772 119.810 120.570 0.020 0.000 2.252 138 I HA -0.231 3.940 4.170 0.001 0.000 0.245 138 I C 1.887 178.015 176.117 0.018 0.000 1.102 138 I CA 0.756 62.069 61.300 0.021 0.000 1.385 138 I CB -0.234 37.778 38.000 0.019 0.000 1.064 138 I HN 0.029 nan 8.210 nan 0.000 0.414 139 V N 0.550 120.473 119.914 0.015 0.000 2.343 139 V HA -0.304 3.817 4.120 0.001 0.000 0.247 139 V C 2.493 178.595 176.094 0.013 0.000 1.051 139 V CA 1.998 64.306 62.300 0.013 0.000 1.036 139 V CB -0.705 31.124 31.823 0.009 0.000 0.654 139 V HN 0.443 nan 8.190 nan 0.000 0.451 140 Q N 0.072 119.879 119.800 0.012 0.000 2.152 140 Q HA -0.250 4.091 4.340 0.001 0.000 0.206 140 Q C 1.961 177.971 176.000 0.017 0.000 0.985 140 Q CA 2.216 58.026 55.803 0.012 0.000 0.863 140 Q CB -0.475 28.270 28.738 0.011 0.000 0.904 140 Q HN 0.570 nan 8.270 nan 0.000 0.422 141 L N -0.458 120.778 121.223 0.021 0.000 2.072 141 L HA 0.007 4.348 4.340 0.001 0.000 0.205 141 L C 2.269 179.155 176.870 0.026 0.000 1.079 141 L CA 1.980 56.836 54.840 0.026 0.000 0.752 141 L CB -0.625 41.453 42.059 0.032 0.000 0.906 141 L HN 0.486 nan 8.230 nan 0.000 0.436 142 M N -0.635 118.979 119.600 0.023 0.000 2.149 142 M HA -0.241 4.239 4.480 0.001 0.000 0.261 142 M C 1.873 178.187 176.300 0.023 0.000 1.064 142 M CA 1.688 57.002 55.300 0.023 0.000 1.102 142 M CB -0.204 32.407 32.600 0.018 0.000 1.369 142 M HN 0.238 nan 8.290 nan 0.000 0.408 143 R N 0.083 120.594 120.500 0.019 0.000 2.346 143 R HA -0.039 4.302 4.340 0.001 0.000 0.199 143 R C 0.692 177.002 176.300 0.017 0.000 1.015 143 R CA 0.629 56.739 56.100 0.016 0.000 1.058 143 R CB 0.013 30.320 30.300 0.012 0.000 0.921 143 R HN 0.607 nan 8.270 nan 0.000 0.475 144 E N -0.761 119.452 120.200 0.021 0.000 2.535 144 E HA 0.093 4.444 4.350 0.001 0.000 0.216 144 E C -0.238 176.378 176.600 0.027 0.000 0.845 144 E CA 0.124 56.537 56.400 0.022 0.000 1.306 144 E CB 0.974 30.686 29.700 0.020 0.000 1.291 144 E HN 0.075 nan 8.360 nan 0.000 0.635 145 E N -0.006 120.215 120.200 0.034 0.000 2.408 145 E HA 0.278 4.628 4.350 0.001 0.000 0.275 145 E C -0.698 175.937 176.600 0.058 0.000 0.935 145 E CA -0.441 55.986 56.400 0.045 0.000 0.775 145 E CB 1.100 30.829 29.700 0.047 0.000 1.277 145 E HN 0.093 nan 8.360 nan 0.000 0.455 146 Q N 1.577 121.423 119.800 0.076 0.000 2.281 146 Q HA 0.484 4.825 4.340 0.001 0.000 0.267 146 Q C 0.345 176.435 176.000 0.150 0.000 1.053 146 Q CA 0.141 56.008 55.803 0.107 0.000 0.905 146 Q CB -0.681 28.130 28.738 0.121 0.000 1.195 146 Q HN 0.479 nan 8.270 nan 0.000 0.398 147 I N -1.436 119.194 120.570 0.100 0.000 3.023 147 I HA 0.632 4.803 4.170 0.001 0.000 0.312 147 I C -0.007 176.022 176.117 -0.147 0.000 1.056 147 I CA -1.417 59.904 61.300 0.035 0.000 1.033 147 I CB 2.268 40.261 38.000 -0.012 0.000 1.233 147 I HN 0.467 nan 8.210 nan 0.000 0.462 148 N N 2.836 121.189 118.700 -0.578 0.000 2.399 148 N HA 0.064 4.805 4.740 0.001 0.000 0.259 148 N C 0.526 175.872 175.510 -0.272 0.000 1.160 148 N CA 0.079 52.644 53.050 -0.810 0.000 0.946 148 N CB 0.710 38.396 38.487 -1.335 0.000 1.156 148 N HN 0.581 nan 8.380 nan 0.000 0.489 149 Q N 1.826 121.550 119.800 -0.127 0.000 2.364 149 Q HA -0.090 4.250 4.340 0.001 0.000 0.207 149 Q C 0.286 176.302 176.000 0.026 0.000 0.970 149 Q CA 0.823 56.611 55.803 -0.025 0.000 0.888 149 Q CB 0.159 28.900 28.738 0.005 0.000 0.951 149 Q HN 0.626 nan 8.270 nan 0.000 0.469 150 D N -0.143 120.276 120.400 0.032 0.000 2.218 150 D HA -0.095 4.546 4.640 0.001 0.000 0.204 150 D C 1.882 178.377 176.300 0.325 0.000 0.976 150 D CA 0.495 54.583 54.000 0.147 0.000 0.853 150 D CB 0.170 41.024 40.800 0.091 0.000 0.939 150 D HN 0.017 nan 8.370 nan 0.000 0.481 151 V N 0.546 120.574 119.914 0.190 0.000 2.307 151 V HA -0.184 3.936 4.120 0.001 0.000 0.245 151 V C 2.314 178.475 176.094 0.112 0.000 1.045 151 V CA 0.960 63.302 62.300 0.070 0.000 1.024 151 V CB -0.352 31.425 31.823 -0.076 0.000 0.651 151 V HN 0.195 nan 8.190 nan 0.000 0.449 152 L N -0.148 121.123 121.223 0.080 0.000 2.083 152 L HA -0.106 4.235 4.340 0.001 0.000 0.209 152 L C 2.118 179.050 176.870 0.105 0.000 1.083 152 L CA 1.747 56.630 54.840 0.073 0.000 0.752 152 L CB -0.563 41.522 42.059 0.042 0.000 0.899 152 L HN 0.216 nan 8.230 nan 0.000 0.433 153 I N -1.551 119.104 120.570 0.141 0.000 2.127 153 I HA -0.352 3.819 4.170 0.001 0.000 0.241 153 I C 2.335 178.577 176.117 0.207 0.000 1.075 153 I CA 1.754 63.145 61.300 0.151 0.000 1.334 153 I CB -0.479 37.612 38.000 0.152 0.000 1.040 153 I HN 0.268 nan 8.210 nan 0.000 0.405 154 F N 1.535 121.568 119.950 0.139 0.000 2.069 154 F HA -0.261 4.266 4.527 0.001 0.000 0.298 154 F C 2.354 178.198 175.800 0.074 0.000 1.113 154 F CA 1.674 59.763 58.000 0.148 0.000 1.214 154 F CB -0.218 38.929 39.000 0.245 0.000 0.978 154 F HN -0.080 nan 8.300 nan 0.000 0.474 155 I N 0.586 121.196 120.570 0.066 0.000 2.361 155 I HA -0.285 3.886 4.170 0.001 0.000 0.251 155 I C 2.110 178.200 176.117 -0.044 0.000 1.133 155 I CA 1.375 62.651 61.300 -0.039 0.000 1.413 155 I CB -1.718 36.310 38.000 0.048 0.000 1.073 155 I HN 0.293 nan 8.210 nan 0.000 0.424 156 N N 1.505 120.202 118.700 -0.005 0.000 2.106 156 N HA -0.215 4.526 4.740 0.001 0.000 0.188 156 N C 1.961 177.453 175.510 -0.031 0.000 1.029 156 N CA 1.404 54.452 53.050 -0.003 0.000 0.848 156 N CB -0.138 38.359 38.487 0.017 0.000 1.007 156 N HN 0.030 nan 8.380 nan 0.000 0.423 157 R N -0.238 120.229 120.500 -0.056 0.000 2.148 157 R HA 0.058 4.399 4.340 0.001 0.000 0.227 157 R C 1.871 178.078 176.300 -0.155 0.000 1.103 157 R CA 0.429 56.482 56.100 -0.078 0.000 0.983 157 R CB -0.694 29.579 30.300 -0.044 0.000 0.874 157 R HN 0.279 nan 8.270 nan 0.000 0.451 158 L N 0.167 121.215 121.223 -0.292 0.000 2.083 158 L HA -0.135 4.206 4.340 0.001 0.000 0.209 158 L C 1.978 178.796 176.870 -0.087 0.000 1.083 158 L CA 2.226 56.849 54.840 -0.363 0.000 0.752 158 L CB -0.700 41.089 42.059 -0.451 0.000 0.899 158 L HN 0.338 nan 8.230 nan 0.000 0.433 159 S N -1.847 113.896 115.700 0.073 0.000 2.387 159 S HA -0.139 4.331 4.470 0.001 0.000 0.226 159 S C 1.676 176.381 174.600 0.175 0.000 1.026 159 S CA 0.922 59.256 58.200 0.223 0.000 0.972 159 S CB -0.663 62.630 63.200 0.156 0.000 0.814 159 S HN 0.446 nan 8.310 nan 0.000 0.477 160 D N 0.862 121.308 120.400 0.076 0.000 2.117 160 D HA -0.092 4.549 4.640 0.001 0.000 0.197 160 D C 1.579 177.926 176.300 0.079 0.000 0.987 160 D CA 1.313 55.358 54.000 0.076 0.000 0.829 160 D CB -0.660 40.152 40.800 0.021 0.000 0.961 160 D HN 0.605 nan 8.370 nan 0.000 0.460 161 Y N 0.658 120.884 120.300 -0.122 0.000 2.114 161 Y HA -0.295 4.256 4.550 0.001 0.000 0.282 161 Y C 1.948 177.783 175.900 -0.107 0.000 1.165 161 Y CA 1.580 59.550 58.100 -0.218 0.000 1.148 161 Y CB -0.533 37.650 38.460 -0.461 0.000 0.972 161 Y HN -0.150 nan 8.280 nan 0.000 0.504 162 F N -0.944 118.986 119.950 -0.034 0.000 2.234 162 F HA -0.120 4.407 4.527 0.001 0.000 0.299 162 F C 2.214 177.909 175.800 -0.175 0.000 1.087 162 F CA 1.255 59.188 58.000 -0.112 0.000 1.340 162 F CB -1.297 37.761 39.000 0.096 0.000 1.031 162 F HN 0.194 nan 8.300 nan 0.000 0.500 163 F N 0.810 120.747 119.950 -0.023 0.000 2.075 163 F HA -0.139 4.389 4.527 0.001 0.000 0.297 163 F C 2.405 178.135 175.800 -0.117 0.000 1.113 163 F CA 1.480 59.432 58.000 -0.079 0.000 1.218 163 F CB -0.810 38.210 39.000 0.033 0.000 0.984 163 F HN -0.085 nan 8.300 nan 0.000 0.472 164 A N 0.561 123.379 122.820 -0.002 0.000 1.892 164 A HA -0.188 4.133 4.320 0.001 0.000 0.218 164 A C 2.398 179.887 177.584 -0.159 0.000 1.188 164 A CA 2.332 54.326 52.037 -0.072 0.000 0.631 164 A CB -1.702 17.297 19.000 -0.001 0.000 0.822 164 A HN 0.564 nan 8.150 nan 0.000 0.447 165 A N -0.504 122.138 122.820 -0.298 0.000 1.930 165 A HA 0.207 4.528 4.320 0.001 0.000 0.217 165 A C 2.490 179.949 177.584 -0.207 0.000 1.175 165 A CA 1.998 53.855 52.037 -0.300 0.000 0.627 165 A CB -0.947 17.772 19.000 -0.468 0.000 0.815 165 A HN 1.084 nan 8.150 nan 0.000 0.443 166 A N 0.068 122.720 122.820 -0.280 0.000 1.877 166 A HA -0.168 4.152 4.320 0.001 0.000 0.216 166 A C 2.255 179.706 177.584 -0.222 0.000 1.186 166 A CA 1.498 53.341 52.037 -0.324 0.000 0.620 166 A CB -0.472 18.029 19.000 -0.831 0.000 0.822 166 A HN 0.551 nan 8.150 nan 0.000 0.443 167 R N -2.216 118.118 120.500 -0.276 0.000 2.081 167 R HA -0.147 4.194 4.340 0.001 0.000 0.235 167 R C 2.176 178.444 176.300 -0.052 0.000 1.131 167 R CA 1.632 57.635 56.100 -0.161 0.000 0.960 167 R CB -0.574 29.580 30.300 -0.243 0.000 0.856 167 R HN 0.666 nan 8.270 nan 0.000 0.436 168 Y N 1.540 121.693 120.300 -0.245 0.000 2.181 168 Y HA -0.179 4.372 4.550 0.000 0.000 0.288 168 Y C 2.296 178.118 175.900 -0.129 0.000 1.146 168 Y CA 1.085 59.029 58.100 -0.259 0.000 1.164 168 Y CB -0.491 37.587 38.460 -0.637 0.000 0.982 168 Y HN 0.046 nan 8.280 nan 0.000 0.515 169 A N 0.297 122.991 122.820 -0.210 0.000 1.972 169 A HA -0.213 4.108 4.320 0.001 0.000 0.219 169 A C 2.131 179.621 177.584 -0.157 0.000 1.169 169 A CA 1.814 53.721 52.037 -0.216 0.000 0.635 169 A CB -0.690 18.240 19.000 -0.116 0.000 0.810 169 A HN 0.567 nan 8.150 nan 0.000 0.446 170 N N -1.444 117.203 118.700 -0.089 0.000 2.171 170 N HA -0.149 4.592 4.740 0.001 0.000 0.184 170 N C 1.616 177.095 175.510 -0.051 0.000 1.021 170 N CA 1.637 54.655 53.050 -0.054 0.000 0.854 170 N CB -0.552 37.929 38.487 -0.009 0.000 0.994 170 N HN 0.678 nan 8.380 nan 0.000 0.426 171 Y N 1.928 122.131 120.300 -0.163 0.000 2.165 171 Y HA -0.101 4.449 4.550 0.001 0.000 0.286 171 Y C 2.189 177.968 175.900 -0.201 0.000 1.155 171 Y CA 1.338 59.347 58.100 -0.151 0.000 1.164 171 Y CB -0.480 37.916 38.460 -0.107 0.000 0.978 171 Y HN -0.022 nan 8.280 nan 0.000 0.513 172 L N 0.201 121.246 121.223 -0.297 0.000 2.189 172 L HA -0.226 4.115 4.340 0.001 0.000 0.214 172 L C 1.326 178.049 176.870 -0.245 0.000 1.097 172 L CA 1.771 56.407 54.840 -0.339 0.000 0.764 172 L CB -0.404 41.448 42.059 -0.346 0.000 0.900 172 L HN 0.375 nan 8.230 nan 0.000 0.436 173 E N -0.654 119.385 120.200 -0.269 0.000 2.558 173 E HA 0.093 4.444 4.350 0.001 0.000 0.205 173 E C -0.383 176.066 176.600 -0.251 0.000 1.006 173 E CA -0.178 56.020 56.400 -0.337 0.000 0.961 173 E CB 0.576 30.052 29.700 -0.373 0.000 1.044 173 E HN 0.216 nan 8.360 nan 0.000 0.465 174 Q N 0.705 120.364 119.800 -0.236 0.000 2.453 174 Q HA -0.238 4.103 4.340 0.001 0.000 0.294 174 Q C -0.476 175.456 176.000 -0.113 0.000 1.295 174 Q CA 0.747 56.444 55.803 -0.177 0.000 0.853 174 Q CB -1.707 26.941 28.738 -0.151 0.000 1.193 174 Q HN 0.193 nan 8.270 nan 0.000 0.461 175 Q N 1.141 120.882 119.800 -0.097 0.000 2.347 175 Q HA 0.441 4.782 4.340 0.001 0.000 0.262 175 Q C -2.431 173.555 176.000 -0.023 0.000 0.980 175 Q CA -2.372 53.395 55.803 -0.060 0.000 0.867 175 Q CB 1.225 29.924 28.738 -0.066 0.000 1.242 175 Q HN 0.041 nan 8.270 nan 0.000 0.453 176 P HA 0.043 nan 4.420 nan 0.000 0.271 176 P C -0.759 176.548 177.300 0.012 0.000 1.216 176 P CA -0.059 63.047 63.100 0.009 0.000 0.776 176 P CB 0.670 32.374 31.700 0.006 0.000 0.881 177 D N 3.224 123.638 120.400 0.023 0.000 2.488 177 D HA 0.018 4.659 4.640 0.001 0.000 0.238 177 D C 0.743 177.058 176.300 0.025 0.000 1.138 177 D CA 0.510 54.526 54.000 0.026 0.000 0.873 177 D CB 0.434 41.253 40.800 0.032 0.000 1.183 177 D HN 0.211 nan 8.370 nan 0.000 0.458 178 M N 2.516 122.125 119.600 0.016 0.000 2.252 178 M HA 0.145 4.625 4.480 0.001 0.000 0.348 178 M C 0.102 176.433 176.300 0.051 0.000 1.334 178 M CA 0.363 55.675 55.300 0.020 0.000 1.071 178 M CB -0.362 32.240 32.600 0.003 0.000 1.763 178 M HN 0.163 nan 8.290 nan 0.000 0.452 179 L N 2.712 123.972 121.223 0.062 0.000 2.333 179 L HA 0.447 4.787 4.340 0.001 0.000 0.269 179 L C -0.575 176.379 176.870 0.141 0.000 1.010 179 L CA -1.105 53.799 54.840 0.107 0.000 0.818 179 L CB 1.382 43.486 42.059 0.075 0.000 1.306 179 L HN 0.475 nan 8.230 nan 0.000 0.430 180 Y N 2.207 122.560 120.300 0.088 0.000 2.587 180 Y HA 0.389 4.939 4.550 0.001 0.000 0.344 180 Y C 0.560 176.503 175.900 0.071 0.000 1.061 180 Y CA -0.136 58.024 58.100 0.100 0.000 1.370 180 Y CB 0.162 38.739 38.460 0.195 0.000 1.163 180 Y HN 0.709 nan 8.280 nan 0.000 0.527 181 R N 0.000 120.194 120.500 -0.509 0.000 2.786 181 R HA 0.000 4.341 4.340 0.001 0.000 0.208 181 R CA 0.000 55.829 56.100 -0.452 0.000 0.921 181 R CB 0.000 30.154 30.300 -0.242 0.000 0.687 181 R HN 0.000 nan 8.270 nan 0.000 0.535