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 1uru_1_A DATA FIRST_RESID 26 DATA SEQUENCE QNLGKVDRTA DEIFDDHLNN FNRQQASANR LQKEFNNYIR CVRAAQAASK DATA SEQUENCE TLXDSVCEIY EPQWSGYDAL QAQTGASESL WADFAHKLGD QVLIPLNTYT DATA SEQUENCE GQFPEXKKKV EKRNRKLIDY DGQRHSFQNL QANANKRKDD VKLTKGREQL DATA SEQUENCE EEARRTYEIL NTELHDELPA LYDSRILFLV TNLQTLFATE QVFHNETAKI DATA SEQUENCE YSELEAIVDK LATESQR 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 26 Q HA 0.000 nan 4.340 nan 0.000 0.214 26 Q C 0.000 176.006 176.000 0.009 0.000 1.003 26 Q CA 0.000 55.808 55.803 0.008 0.000 1.022 26 Q CB 0.000 28.743 28.738 0.009 0.000 1.108 27 N N 2.101 120.807 118.700 0.010 0.000 3.588 27 N HA 0.406 5.141 4.740 -0.008 0.000 0.340 27 N C -0.875 174.643 175.510 0.013 0.000 1.609 27 N CA -0.842 52.215 53.050 0.012 0.000 0.811 27 N CB 0.452 38.945 38.487 0.010 0.000 2.184 27 N HN 0.498 nan 8.380 nan 0.000 0.577 28 L N -1.011 120.220 121.223 0.015 0.000 3.017 28 L HA 0.727 5.062 4.340 -0.008 0.000 0.255 28 L C 0.123 177.001 176.870 0.015 0.000 1.247 28 L CA -0.028 54.824 54.840 0.019 0.000 1.038 28 L CB 0.355 42.429 42.059 0.024 0.000 1.380 28 L HN 0.984 nan 8.230 nan 0.000 0.548 29 G N 0.280 109.084 108.800 0.006 0.000 2.486 29 G HA2 -0.089 3.866 3.960 -0.008 0.000 0.220 29 G HA3 -0.089 3.866 3.960 -0.008 0.000 0.220 29 G C -0.633 174.268 174.900 0.002 0.000 1.313 29 G CA -0.996 44.103 45.100 -0.002 0.000 1.187 29 G HN -0.048 nan 8.290 nan 0.000 0.599 30 K N 2.285 122.684 120.400 -0.002 0.000 2.320 30 K HA 0.072 4.387 4.320 -0.008 0.000 0.273 30 K C 1.960 178.564 176.600 0.007 0.000 1.146 30 K CA 0.602 56.891 56.287 0.003 0.000 1.144 30 K CB 1.075 33.577 32.500 0.002 0.000 0.878 30 K HN 1.018 nan 8.250 nan 0.000 0.458 31 V N -0.190 119.730 119.914 0.010 0.000 3.383 31 V HA -0.140 3.975 4.120 -0.008 0.000 0.272 31 V C 1.177 177.279 176.094 0.013 0.000 1.181 31 V CA 1.510 63.817 62.300 0.012 0.000 1.171 31 V CB -0.543 31.287 31.823 0.012 0.000 0.800 31 V HN 0.623 nan 8.190 nan 0.000 0.515 32 D N 0.266 120.673 120.400 0.013 0.000 2.342 32 D HA -0.008 4.628 4.640 -0.008 0.000 0.221 32 D C 0.746 177.057 176.300 0.018 0.000 1.101 32 D CA -0.375 53.634 54.000 0.014 0.000 0.837 32 D CB -0.219 40.588 40.800 0.012 0.000 0.938 32 D HN 0.550 nan 8.370 nan 0.000 0.508 33 R N 0.856 121.369 120.500 0.021 0.000 2.694 33 R HA 0.263 4.598 4.340 -0.008 0.000 0.268 33 R C 0.861 177.184 176.300 0.038 0.000 1.061 33 R CA -0.109 56.008 56.100 0.030 0.000 1.133 33 R CB -0.114 30.206 30.300 0.033 0.000 1.020 33 R HN 0.120 nan 8.270 nan 0.000 0.475 34 T N -1.853 112.729 114.554 0.047 0.000 2.788 34 T HA 0.275 4.620 4.350 -0.008 0.000 0.280 34 T C 1.478 176.227 174.700 0.081 0.000 0.984 34 T CA -0.283 61.849 62.100 0.053 0.000 0.972 34 T CB 1.233 70.132 68.868 0.053 0.000 1.039 34 T HN 0.592 nan 8.240 nan 0.000 0.530 35 A N 0.546 123.413 122.820 0.079 0.000 1.933 35 A HA -0.065 4.250 4.320 -0.008 0.000 0.218 35 A C 2.019 179.766 177.584 0.271 0.000 1.175 35 A CA 1.578 53.679 52.037 0.108 0.000 0.628 35 A CB -1.006 18.003 19.000 0.016 0.000 0.814 35 A HN 0.888 nan 8.150 nan 0.000 0.444 36 D N -0.178 120.345 120.400 0.205 0.000 2.144 36 D HA -0.119 4.516 4.640 -0.008 0.000 0.199 36 D C 1.884 178.321 176.300 0.228 0.000 0.984 36 D CA 1.381 55.509 54.000 0.214 0.000 0.834 36 D CB -0.355 40.511 40.800 0.110 0.000 0.955 36 D HN 0.659 nan 8.370 nan 0.000 0.465 37 E N 0.137 120.433 120.200 0.160 0.000 2.107 37 E HA -0.070 4.275 4.350 -0.008 0.000 0.191 37 E C 2.299 178.974 176.600 0.126 0.000 0.982 37 E CA 0.240 56.712 56.400 0.120 0.000 0.809 37 E CB 0.032 29.775 29.700 0.071 0.000 0.756 37 E HN 0.266 nan 8.360 nan 0.000 0.459 38 I N 0.569 121.238 120.570 0.165 0.000 2.226 38 I HA -0.271 3.894 4.170 -0.008 0.000 0.245 38 I C 2.191 178.443 176.117 0.226 0.000 1.100 38 I CA 1.052 62.441 61.300 0.149 0.000 1.374 38 I CB -0.147 37.993 38.000 0.233 0.000 1.057 38 I HN 0.080 nan 8.210 nan 0.000 0.413 39 F N 1.653 121.745 119.950 0.236 0.000 2.134 39 F HA -0.260 4.262 4.527 -0.008 0.000 0.299 39 F C 2.021 177.857 175.800 0.060 0.000 1.097 39 F CA 1.946 60.010 58.000 0.107 0.000 1.264 39 F CB -0.238 38.753 39.000 -0.015 0.000 1.001 39 F HN 0.046 nan 8.300 nan 0.000 0.479 40 D N 0.213 120.785 120.400 0.286 0.000 2.123 40 D HA -0.202 4.433 4.640 -0.008 0.000 0.196 40 D C 1.792 178.097 176.300 0.010 0.000 0.992 40 D CA 1.761 55.856 54.000 0.159 0.000 0.833 40 D CB -0.213 40.669 40.800 0.136 0.000 0.954 40 D HN 0.261 nan 8.370 nan 0.000 0.455 41 D N -0.733 119.638 120.400 -0.050 0.000 2.144 41 D HA -0.132 4.503 4.640 -0.008 0.000 0.199 41 D C 1.891 178.055 176.300 -0.227 0.000 0.984 41 D CA 0.864 54.776 54.000 -0.146 0.000 0.834 41 D CB -0.236 40.447 40.800 -0.194 0.000 0.955 41 D HN 0.405 nan 8.370 nan 0.000 0.465 42 H N 0.202 119.153 119.070 -0.197 0.000 2.387 42 H HA -0.016 4.535 4.556 -0.008 0.000 0.299 42 H C 2.370 177.534 175.328 -0.273 0.000 1.090 42 H CA 0.583 56.455 56.048 -0.295 0.000 1.332 42 H CB -0.217 29.292 29.762 -0.422 0.000 1.386 42 H HN 0.198 nan 8.280 nan 0.000 0.516 43 L N 0.540 121.673 121.223 -0.150 0.000 2.046 43 L HA -0.191 4.144 4.340 -0.008 0.000 0.208 43 L C 2.131 179.030 176.870 0.048 0.000 1.077 43 L CA 0.988 55.800 54.840 -0.046 0.000 0.747 43 L CB -0.303 41.748 42.059 -0.012 0.000 0.896 43 L HN 0.216 nan 8.230 nan 0.000 0.432 44 N N 0.170 118.859 118.700 -0.017 0.000 2.188 44 N HA -0.152 4.583 4.740 -0.008 0.000 0.184 44 N C 1.570 177.049 175.510 -0.051 0.000 1.018 44 N CA 1.023 54.060 53.050 -0.023 0.000 0.858 44 N CB -0.448 38.014 38.487 -0.041 0.000 0.989 44 N HN 0.264 nan 8.380 nan 0.000 0.426 45 N N 0.067 118.686 118.700 -0.136 0.000 2.244 45 N HA -0.087 4.648 4.740 -0.008 0.000 0.183 45 N C 1.415 176.887 175.510 -0.063 0.000 1.016 45 N CA 0.408 53.287 53.050 -0.285 0.000 0.866 45 N CB -0.313 37.678 38.487 -0.828 0.000 0.980 45 N HN 0.298 nan 8.380 nan 0.000 0.430 46 F N 1.510 121.402 119.950 -0.097 0.000 2.179 46 F HA 0.124 4.646 4.527 -0.008 0.000 0.292 46 F C 1.786 177.590 175.800 0.008 0.000 1.089 46 F CA 0.710 58.729 58.000 0.032 0.000 1.295 46 F CB -0.326 38.679 39.000 0.007 0.000 1.041 46 F HN -0.137 nan 8.300 nan 0.000 0.487 47 N N 1.090 119.714 118.700 -0.126 0.000 2.094 47 N HA -0.199 4.536 4.740 -0.008 0.000 0.191 47 N C 1.961 177.325 175.510 -0.244 0.000 1.023 47 N CA 1.662 54.581 53.050 -0.218 0.000 0.857 47 N CB -0.475 37.996 38.487 -0.027 0.000 1.013 47 N HN 0.380 nan 8.380 nan 0.000 0.426 48 R N 0.548 120.968 120.500 -0.134 0.000 2.090 48 R HA -0.030 4.306 4.340 -0.008 0.000 0.228 48 R C 2.209 178.438 176.300 -0.117 0.000 1.110 48 R CA 0.812 56.858 56.100 -0.090 0.000 0.973 48 R CB -0.127 30.168 30.300 -0.007 0.000 0.869 48 R HN 0.397 nan 8.270 nan 0.000 0.440 49 Q N 0.704 120.438 119.800 -0.110 0.000 2.079 49 Q HA -0.236 4.099 4.340 -0.008 0.000 0.200 49 Q C 2.132 177.760 176.000 -0.621 0.000 0.974 49 Q CA 1.609 57.334 55.803 -0.130 0.000 0.840 49 Q CB 0.115 28.955 28.738 0.170 0.000 0.898 49 Q HN 0.336 nan 8.270 nan 0.000 0.430 50 Q N -0.568 118.661 119.800 -0.952 0.000 2.119 50 Q HA -0.134 4.202 4.340 -0.008 0.000 0.201 50 Q C 1.831 177.454 176.000 -0.629 0.000 0.972 50 Q CA 1.242 56.311 55.803 -1.224 0.000 0.847 50 Q CB -0.144 27.957 28.738 -1.061 0.000 0.903 50 Q HN 0.451 nan 8.270 nan 0.000 0.433 51 A N -0.093 122.488 122.820 -0.398 0.000 1.969 51 A HA -0.104 4.211 4.320 -0.008 0.000 0.218 51 A C 2.181 179.660 177.584 -0.175 0.000 1.169 51 A CA 1.576 53.476 52.037 -0.228 0.000 0.635 51 A CB -0.372 18.538 19.000 -0.150 0.000 0.810 51 A HN 0.403 nan 8.150 nan 0.000 0.445 52 S N -0.356 115.237 115.700 -0.178 0.000 2.395 52 S HA 0.113 4.578 4.470 -0.008 0.000 0.225 52 S C 2.223 176.783 174.600 -0.066 0.000 1.027 52 S CA 0.881 59.028 58.200 -0.087 0.000 0.965 52 S CB -0.236 62.941 63.200 -0.039 0.000 0.812 52 S HN 0.752 nan 8.310 nan 0.000 0.482 53 A N 2.164 124.892 122.820 -0.154 0.000 1.930 53 A HA -0.020 4.295 4.320 -0.008 0.000 0.215 53 A C 1.816 179.367 177.584 -0.055 0.000 1.176 53 A CA 1.096 53.100 52.037 -0.055 0.000 0.632 53 A CB -0.635 18.271 19.000 -0.155 0.000 0.819 53 A HN 0.566 nan 8.150 nan 0.000 0.445 54 N N -0.803 117.816 118.700 -0.136 0.000 2.188 54 N HA -0.165 4.570 4.740 -0.008 0.000 0.184 54 N C 2.064 177.562 175.510 -0.020 0.000 1.018 54 N CA 1.089 54.094 53.050 -0.074 0.000 0.858 54 N CB -0.149 38.273 38.487 -0.109 0.000 0.989 54 N HN 0.526 nan 8.380 nan 0.000 0.426 55 R N 1.026 121.510 120.500 -0.026 0.000 2.092 55 R HA -0.092 4.243 4.340 -0.008 0.000 0.231 55 R C 2.147 178.473 176.300 0.043 0.000 1.119 55 R CA 0.914 57.018 56.100 0.006 0.000 0.970 55 R CB -0.226 30.071 30.300 -0.005 0.000 0.864 55 R HN 0.147 nan 8.270 nan 0.000 0.440 56 L N 1.333 122.587 121.223 0.052 0.000 2.056 56 L HA -0.144 4.191 4.340 -0.008 0.000 0.207 56 L C 2.504 179.457 176.870 0.139 0.000 1.078 56 L CA 1.817 56.709 54.840 0.087 0.000 0.749 56 L CB -0.559 41.553 42.059 0.087 0.000 0.901 56 L HN 0.295 nan 8.230 nan 0.000 0.433 57 Q N -0.551 119.324 119.800 0.125 0.000 2.079 57 Q HA -0.262 4.073 4.340 -0.008 0.000 0.200 57 Q C 2.315 178.408 176.000 0.155 0.000 0.974 57 Q CA 1.776 57.674 55.803 0.158 0.000 0.840 57 Q CB -0.135 28.671 28.738 0.112 0.000 0.898 57 Q HN 0.502 nan 8.270 nan 0.000 0.430 58 K N 0.082 120.542 120.400 0.100 0.000 1.987 58 K HA -0.213 4.102 4.320 -0.008 0.000 0.216 58 K C 1.866 178.525 176.600 0.098 0.000 1.051 58 K CA 1.758 58.092 56.287 0.079 0.000 0.942 58 K CB -0.048 32.482 32.500 0.049 0.000 0.722 58 K HN 0.185 nan 8.250 nan 0.000 0.444 59 E N 0.107 120.373 120.200 0.109 0.000 2.118 59 E HA -0.196 4.149 4.350 -0.008 0.000 0.195 59 E C 1.840 178.539 176.600 0.165 0.000 0.992 59 E CA 0.979 57.450 56.400 0.118 0.000 0.804 59 E CB -0.409 29.354 29.700 0.104 0.000 0.741 59 E HN 0.365 nan 8.360 nan 0.000 0.458 60 F N 1.821 121.811 119.950 0.066 0.000 2.206 60 F HA -0.062 4.460 4.527 -0.008 0.000 0.298 60 F C 1.752 177.626 175.800 0.123 0.000 1.090 60 F CA 1.164 59.222 58.000 0.096 0.000 1.323 60 F CB -0.235 38.798 39.000 0.056 0.000 1.028 60 F HN -0.027 nan 8.300 nan 0.000 0.492 61 N N -0.166 118.576 118.700 0.070 0.000 2.244 61 N HA -0.212 4.523 4.740 -0.008 0.000 0.183 61 N C 1.566 177.042 175.510 -0.056 0.000 1.016 61 N CA 1.011 54.048 53.050 -0.021 0.000 0.866 61 N CB -0.268 38.248 38.487 0.048 0.000 0.980 61 N HN 0.237 nan 8.380 nan 0.000 0.430 62 N N 0.057 118.758 118.700 0.002 0.000 2.142 62 N HA -0.198 4.537 4.740 -0.008 0.000 0.186 62 N C 1.595 177.110 175.510 0.009 0.000 1.023 62 N CA 0.963 54.021 53.050 0.013 0.000 0.852 62 N CB -0.182 38.335 38.487 0.050 0.000 0.998 62 N HN 0.255 nan 8.380 nan 0.000 0.424 63 Y N 1.030 121.237 120.300 -0.156 0.000 2.181 63 Y HA -0.057 4.487 4.550 -0.009 0.000 0.288 63 Y C 1.949 177.690 175.900 -0.265 0.000 1.146 63 Y CA 1.407 59.395 58.100 -0.185 0.000 1.164 63 Y CB -0.267 38.053 38.460 -0.232 0.000 0.982 63 Y HN 0.101 nan 8.280 nan 0.000 0.515 64 I N 0.816 121.135 120.570 -0.418 0.000 2.142 64 I HA -0.326 3.839 4.170 -0.008 0.000 0.240 64 I C 2.453 178.390 176.117 -0.301 0.000 1.078 64 I CA 2.185 63.202 61.300 -0.470 0.000 1.343 64 I CB -0.901 36.856 38.000 -0.406 0.000 1.046 64 I HN 0.309 nan 8.210 nan 0.000 0.405 65 R N 0.547 120.933 120.500 -0.191 0.000 2.148 65 R HA -0.088 4.247 4.340 -0.008 0.000 0.227 65 R C 2.237 178.468 176.300 -0.116 0.000 1.103 65 R CA 1.491 57.516 56.100 -0.126 0.000 0.983 65 R CB -1.151 29.103 30.300 -0.077 0.000 0.874 65 R HN 0.241 nan 8.270 nan 0.000 0.451 66 C N 0.391 119.615 119.300 -0.127 0.000 2.435 66 C HA 0.052 4.508 4.460 -0.008 0.000 0.279 66 C C 2.676 177.603 174.990 -0.104 0.000 1.321 66 C CA 0.344 59.310 59.018 -0.087 0.000 1.752 66 C CB -0.439 27.280 27.740 -0.034 0.000 1.959 66 C HN 0.418 nan 8.230 nan 0.000 0.500 67 V N 0.576 120.355 119.914 -0.225 0.000 2.270 67 V HA -0.198 3.917 4.120 -0.008 0.000 0.245 67 V C 2.569 178.656 176.094 -0.013 0.000 1.043 67 V CA 1.861 64.085 62.300 -0.128 0.000 1.014 67 V CB -0.676 30.902 31.823 -0.408 0.000 0.645 67 V HN 0.439 nan 8.190 nan 0.000 0.447 68 R N 0.060 120.502 120.500 -0.098 0.000 2.112 68 R HA -0.239 4.096 4.340 -0.008 0.000 0.242 68 R C 2.382 178.628 176.300 -0.091 0.000 1.137 68 R CA 1.965 58.020 56.100 -0.076 0.000 0.944 68 R CB -0.744 29.503 30.300 -0.088 0.000 0.857 68 R HN 0.549 nan 8.270 nan 0.000 0.435 69 A N 0.302 123.071 122.820 -0.086 0.000 1.972 69 A HA -0.125 4.190 4.320 -0.008 0.000 0.219 69 A C 2.263 179.772 177.584 -0.125 0.000 1.169 69 A CA 1.733 53.717 52.037 -0.088 0.000 0.635 69 A CB -0.647 18.318 19.000 -0.059 0.000 0.810 69 A HN 0.483 nan 8.150 nan 0.000 0.446 70 A N -0.713 122.037 122.820 -0.117 0.000 1.898 70 A HA -0.181 4.135 4.320 -0.008 0.000 0.216 70 A C 2.188 179.389 177.584 -0.638 0.000 1.181 70 A CA 1.685 53.611 52.037 -0.185 0.000 0.620 70 A CB -0.596 18.455 19.000 0.086 0.000 0.819 70 A HN 0.672 nan 8.150 nan 0.000 0.442 71 Q N -0.200 119.142 119.800 -0.765 0.000 2.045 71 Q HA -0.220 4.115 4.340 -0.008 0.000 0.206 71 Q C 2.179 177.830 176.000 -0.582 0.000 0.991 71 Q CA 2.175 57.390 55.803 -0.980 0.000 0.851 71 Q CB -0.421 28.160 28.738 -0.261 0.000 0.911 71 Q HN 0.569 nan 8.270 nan 0.000 0.418 72 A N 0.658 123.287 122.820 -0.319 0.000 1.908 72 A HA -0.159 4.156 4.320 -0.008 0.000 0.218 72 A C 2.261 179.724 177.584 -0.202 0.000 1.181 72 A CA 2.016 53.931 52.037 -0.205 0.000 0.627 72 A CB -1.001 17.920 19.000 -0.131 0.000 0.818 72 A HN 0.613 nan 8.150 nan 0.000 0.445 73 A N -1.292 121.398 122.820 -0.216 0.000 1.970 73 A HA 0.027 4.342 4.320 -0.008 0.000 0.216 73 A C 2.405 179.891 177.584 -0.163 0.000 1.170 73 A CA 1.789 53.736 52.037 -0.150 0.000 0.645 73 A CB -0.743 18.193 19.000 -0.107 0.000 0.816 73 A HN 0.559 nan 8.150 nan 0.000 0.447 74 S N -0.784 114.744 115.700 -0.287 0.000 2.423 74 S HA -0.129 4.336 4.470 -0.008 0.000 0.231 74 S C 2.152 176.654 174.600 -0.163 0.000 1.014 74 S CA 1.579 59.641 58.200 -0.230 0.000 0.965 74 S CB -0.257 62.665 63.200 -0.464 0.000 0.785 74 S HN 0.459 nan 8.310 nan 0.000 0.495 75 K N 0.995 121.270 120.400 -0.208 0.000 2.021 75 K HA -0.038 4.277 4.320 -0.008 0.000 0.205 75 K C 2.352 178.906 176.600 -0.077 0.000 1.047 75 K CA 1.935 58.143 56.287 -0.132 0.000 0.943 75 K CB -1.200 31.215 32.500 -0.143 0.000 0.725 75 K HN 0.611 nan 8.250 nan 0.000 0.439 76 T N 0.236 114.745 114.554 -0.076 0.000 2.915 76 T HA -0.108 4.237 4.350 -0.008 0.000 0.269 76 T C 1.393 176.079 174.700 -0.024 0.000 1.071 76 T CA 0.331 62.404 62.100 -0.044 0.000 1.132 76 T CB -0.267 68.576 68.868 -0.042 0.000 0.878 76 T HN 0.063 nan 8.240 nan 0.000 0.479 80 S N 0.160 115.875 115.700 0.025 0.000 2.357 80 S HA -0.036 4.429 4.470 -0.008 0.000 0.221 80 S C 2.091 176.734 174.600 0.071 0.000 1.031 80 S CA 1.091 59.317 58.200 0.042 0.000 0.982 80 S CB 0.124 63.347 63.200 0.040 0.000 0.853 80 S HN 0.080 nan 8.310 nan 0.000 0.458 81 V N 0.900 120.862 119.914 0.080 0.000 2.343 81 V HA -0.234 3.881 4.120 -0.008 0.000 0.247 81 V C 2.411 178.590 176.094 0.142 0.000 1.051 81 V CA 1.512 63.888 62.300 0.126 0.000 1.036 81 V CB -0.838 31.056 31.823 0.118 0.000 0.654 81 V HN 0.586 nan 8.190 nan 0.000 0.451 82 C N -0.482 118.857 119.300 0.064 0.000 2.440 82 C HA -0.127 4.328 4.460 -0.008 0.000 0.278 82 C C 2.787 177.866 174.990 0.149 0.000 1.295 82 C CA 1.070 60.111 59.018 0.038 0.000 1.738 82 C CB -0.817 26.893 27.740 -0.050 0.000 1.987 82 C HN 0.642 nan 8.230 nan 0.000 0.492 83 E N 0.707 120.969 120.200 0.103 0.000 2.051 83 E HA -0.172 4.173 4.350 -0.008 0.000 0.192 83 E C 1.922 178.562 176.600 0.067 0.000 0.991 83 E CA 1.184 57.634 56.400 0.083 0.000 0.799 83 E CB -0.288 29.439 29.700 0.045 0.000 0.748 83 E HN 0.691 nan 8.360 nan 0.000 0.449 84 I N 0.023 120.646 120.570 0.089 0.000 3.059 84 I HA -0.100 4.065 4.170 -0.008 0.000 0.270 84 I C 0.329 176.460 176.117 0.023 0.000 1.238 84 I CA 0.073 61.408 61.300 0.057 0.000 1.478 84 I CB 0.222 38.282 38.000 0.100 0.000 1.097 84 I HN 0.008 nan 8.210 nan 0.000 0.455 85 Y N 2.811 123.104 120.300 -0.011 0.000 2.336 85 Y HA 0.228 4.773 4.550 -0.008 0.000 0.335 85 Y C 0.168 175.899 175.900 -0.281 0.000 1.046 85 Y CA -0.516 57.566 58.100 -0.030 0.000 1.198 85 Y CB 0.498 39.092 38.460 0.223 0.000 1.182 85 Y HN 0.119 nan 8.280 nan 0.000 0.502 86 E N 7.152 126.820 120.200 -0.888 0.000 2.242 86 E HA 0.144 4.489 4.350 -0.008 0.000 0.275 86 E C -1.962 174.127 176.600 -0.852 0.000 1.002 86 E CA -1.955 53.852 56.400 -0.988 0.000 0.841 86 E CB 1.260 30.066 29.700 -1.490 0.000 1.109 86 E HN 0.525 nan 8.360 nan 0.000 0.394 87 P HA -0.273 nan 4.420 nan 0.000 0.216 87 P C 1.401 178.482 177.300 -0.365 0.000 1.153 87 P CA 1.450 63.907 63.100 -1.072 0.000 0.858 87 P CB 0.125 31.423 31.700 -0.670 0.000 0.789 88 Q N -1.544 118.092 119.800 -0.274 0.000 2.436 88 Q HA -0.117 4.218 4.340 -0.008 0.000 0.209 88 Q C 0.159 176.283 176.000 0.206 0.000 0.965 88 Q CA 0.725 56.511 55.803 -0.029 0.000 0.910 88 Q CB -0.569 28.161 28.738 -0.013 0.000 0.980 88 Q HN 0.216 nan 8.270 nan 0.000 0.491 89 W N 2.744 124.064 121.300 0.034 0.000 2.184 89 W HA 0.282 4.942 4.660 -0.000 0.000 0.338 89 W C 0.926 177.560 176.519 0.191 0.000 1.257 89 W CA -1.283 56.107 57.345 0.075 0.000 1.243 89 W CB 0.303 29.751 29.460 -0.021 0.000 1.122 89 W HN 0.078 nan 8.180 nan 0.000 0.585 90 S N 0.473 116.400 115.700 0.379 0.000 2.585 90 S HA 0.450 4.915 4.470 -0.008 0.000 0.273 90 S C 1.075 175.910 174.600 0.392 0.000 1.339 90 S CA 0.419 58.795 58.200 0.294 0.000 1.028 90 S CB 0.961 64.265 63.200 0.174 0.000 0.906 90 S HN 1.474 nan 8.310 nan 0.000 0.528 91 G N 1.460 110.418 108.800 0.264 0.000 2.184 91 G HA2 -0.359 3.596 3.960 -0.008 0.000 0.264 91 G HA3 -0.359 3.596 3.960 -0.008 0.000 0.264 91 G C 0.341 175.292 174.900 0.084 0.000 0.975 91 G CA 0.695 45.902 45.100 0.177 0.000 0.642 91 G HN 1.145 nan 8.290 nan 0.000 0.536 92 Y N 1.327 121.692 120.300 0.108 0.000 2.200 92 Y HA -0.012 4.533 4.550 -0.009 0.000 0.290 92 Y C 2.337 178.183 175.900 -0.090 0.000 1.137 92 Y CA 2.276 60.363 58.100 -0.021 0.000 1.163 92 Y CB 0.070 38.612 38.460 0.136 0.000 0.988 92 Y HN 0.290 nan 8.280 nan 0.000 0.518 93 D N 0.147 120.522 120.400 -0.041 0.000 2.149 93 D HA -0.102 4.533 4.640 -0.008 0.000 0.201 93 D C 2.277 178.469 176.300 -0.179 0.000 0.972 93 D CA 1.226 55.149 54.000 -0.128 0.000 0.835 93 D CB -0.493 40.322 40.800 0.024 0.000 0.966 93 D HN 0.480 nan 8.370 nan 0.000 0.476 94 A N 1.031 123.778 122.820 -0.121 0.000 1.978 94 A HA -0.163 4.152 4.320 -0.008 0.000 0.220 94 A C 2.191 179.660 177.584 -0.192 0.000 1.170 94 A CA 1.011 52.978 52.037 -0.117 0.000 0.636 94 A CB -0.600 18.364 19.000 -0.061 0.000 0.810 94 A HN 0.239 nan 8.150 nan 0.000 0.448 95 L N -0.858 120.176 121.223 -0.314 0.000 2.044 95 L HA -0.137 4.198 4.340 -0.008 0.000 0.205 95 L C 2.462 179.124 176.870 -0.347 0.000 1.075 95 L CA 1.903 56.515 54.840 -0.379 0.000 0.747 95 L CB -0.544 41.127 42.059 -0.645 0.000 0.903 95 L HN 0.324 nan 8.230 nan 0.000 0.435 96 Q N 0.157 119.688 119.800 -0.448 0.000 2.133 96 Q HA -0.260 4.075 4.340 -0.008 0.000 0.208 96 Q C 2.271 178.149 176.000 -0.204 0.000 0.991 96 Q CA 2.051 57.653 55.803 -0.335 0.000 0.867 96 Q CB -0.826 27.700 28.738 -0.354 0.000 0.911 96 Q HN 0.707 nan 8.270 nan 0.000 0.417 97 A N 0.392 123.104 122.820 -0.181 0.000 1.873 97 A HA -0.199 4.116 4.320 -0.008 0.000 0.215 97 A C 2.101 179.619 177.584 -0.110 0.000 1.186 97 A CA 1.638 53.603 52.037 -0.120 0.000 0.616 97 A CB -0.454 18.487 19.000 -0.098 0.000 0.823 97 A HN 0.278 nan 8.150 nan 0.000 0.442 98 Q N -0.882 118.840 119.800 -0.129 0.000 2.297 98 Q HA -0.032 4.303 4.340 -0.008 0.000 0.204 98 Q C 1.978 177.895 176.000 -0.139 0.000 0.962 98 Q CA 1.725 57.451 55.803 -0.128 0.000 0.879 98 Q CB -0.405 28.253 28.738 -0.133 0.000 0.947 98 Q HN 0.615 nan 8.270 nan 0.000 0.462 99 T N -1.193 113.280 114.554 -0.135 0.000 2.737 99 T HA -0.076 4.269 4.350 -0.008 0.000 0.265 99 T C 1.558 176.217 174.700 -0.068 0.000 1.038 99 T CA 1.213 63.248 62.100 -0.108 0.000 1.144 99 T CB -0.577 68.224 68.868 -0.113 0.000 0.866 99 T HN 0.555 nan 8.240 nan 0.000 0.434 100 G N 1.097 109.856 108.800 -0.069 0.000 2.418 100 G HA2 -0.081 3.874 3.960 -0.008 0.000 0.217 100 G HA3 -0.081 3.874 3.960 -0.008 0.000 0.217 100 G C 1.841 176.729 174.900 -0.021 0.000 1.158 100 G CA 0.968 46.044 45.100 -0.040 0.000 0.771 100 G HN 0.563 nan 8.290 nan 0.000 0.545 101 A N 0.618 123.414 122.820 -0.040 0.000 1.917 101 A HA -0.106 4.209 4.320 -0.008 0.000 0.219 101 A C 2.643 180.223 177.584 -0.006 0.000 1.182 101 A CA 2.503 54.521 52.037 -0.032 0.000 0.633 101 A CB -0.851 18.112 19.000 -0.061 0.000 0.819 101 A HN 0.444 nan 8.150 nan 0.000 0.448 102 S N -0.801 114.892 115.700 -0.011 0.000 2.368 102 S HA -0.178 4.287 4.470 -0.008 0.000 0.224 102 S C 1.897 176.643 174.600 0.242 0.000 1.029 102 S CA 1.509 59.753 58.200 0.074 0.000 0.988 102 S CB -0.392 62.822 63.200 0.024 0.000 0.838 102 S HN 0.655 nan 8.310 nan 0.000 0.462 103 E N 0.397 120.686 120.200 0.148 0.000 2.130 103 E HA -0.104 4.241 4.350 -0.008 0.000 0.196 103 E C 2.207 178.919 176.600 0.186 0.000 0.998 103 E CA 1.447 57.937 56.400 0.150 0.000 0.806 103 E CB -0.144 29.587 29.700 0.053 0.000 0.738 103 E HN 0.469 nan 8.360 nan 0.000 0.459 104 S N 0.569 116.348 115.700 0.133 0.000 2.395 104 S HA -0.023 4.442 4.470 -0.008 0.000 0.225 104 S C 2.009 176.702 174.600 0.156 0.000 1.027 104 S CA 0.448 58.715 58.200 0.113 0.000 0.965 104 S CB -0.031 63.204 63.200 0.058 0.000 0.812 104 S HN 0.165 nan 8.310 nan 0.000 0.482 105 L N -0.558 120.765 121.223 0.166 0.000 2.046 105 L HA -0.111 4.224 4.340 -0.008 0.000 0.208 105 L C 2.243 179.308 176.870 0.325 0.000 1.077 105 L CA 1.330 56.281 54.840 0.186 0.000 0.747 105 L CB -0.493 41.608 42.059 0.070 0.000 0.896 105 L HN 0.384 nan 8.230 nan 0.000 0.432 106 W N -0.197 121.265 121.300 0.270 0.000 2.374 106 W HA -0.186 4.468 4.660 -0.009 0.000 0.288 106 W C 2.611 179.216 176.519 0.144 0.000 1.218 106 W CA 1.255 58.750 57.345 0.249 0.000 1.245 106 W CB -0.161 29.413 29.460 0.190 0.000 1.126 106 W HN 0.115 nan 8.180 nan 0.000 0.545 107 A N -0.129 122.889 122.820 0.331 0.000 1.970 107 A HA -0.140 4.175 4.320 -0.008 0.000 0.216 107 A C 1.648 179.337 177.584 0.174 0.000 1.170 107 A CA 1.696 53.853 52.037 0.201 0.000 0.645 107 A CB -0.661 18.416 19.000 0.128 0.000 0.816 107 A HN 0.137 nan 8.150 nan 0.000 0.447 108 D N -0.322 120.187 120.400 0.181 0.000 2.087 108 D HA -0.178 4.457 4.640 -0.008 0.000 0.192 108 D C 1.615 178.045 176.300 0.216 0.000 0.993 108 D CA 1.363 55.475 54.000 0.187 0.000 0.828 108 D CB -0.773 40.129 40.800 0.171 0.000 0.968 108 D HN 0.367 nan 8.370 nan 0.000 0.448 109 F N 2.015 121.969 119.950 0.006 0.000 2.045 109 F HA -0.307 4.215 4.527 -0.007 0.000 0.297 109 F C 2.281 178.021 175.800 -0.101 0.000 1.114 109 F CA 1.993 59.898 58.000 -0.158 0.000 1.207 109 F CB -0.695 37.918 39.000 -0.644 0.000 0.964 109 F HN -0.020 nan 8.300 nan 0.000 0.486 110 A N -1.621 121.118 122.820 -0.136 0.000 2.014 110 A HA -0.180 4.135 4.320 -0.008 0.000 0.218 110 A C 2.006 179.540 177.584 -0.083 0.000 1.163 110 A CA 1.596 53.506 52.037 -0.212 0.000 0.652 110 A CB -1.220 17.749 19.000 -0.052 0.000 0.808 110 A HN 0.722 nan 8.150 nan 0.000 0.449 111 H N 0.042 119.076 119.070 -0.061 0.000 2.307 111 H HA 0.021 4.572 4.556 -0.008 0.000 0.303 111 H C 1.906 177.220 175.328 -0.024 0.000 1.073 111 H CA 2.057 58.090 56.048 -0.024 0.000 1.338 111 H CB -0.122 29.646 29.762 0.010 0.000 1.389 111 H HN 0.362 nan 8.280 nan 0.000 0.503 112 K N 0.082 120.453 120.400 -0.048 0.000 2.152 112 K HA -0.117 4.198 4.320 -0.008 0.000 0.206 112 K C 2.285 178.829 176.600 -0.093 0.000 1.048 112 K CA 1.467 57.703 56.287 -0.085 0.000 0.933 112 K CB -0.043 32.487 32.500 0.051 0.000 0.721 112 K HN 0.322 nan 8.250 nan 0.000 0.447 113 L N -0.372 120.776 121.223 -0.126 0.000 2.023 113 L HA -0.072 4.263 4.340 -0.008 0.000 0.205 113 L C 2.446 179.368 176.870 0.087 0.000 1.073 113 L CA 1.378 56.216 54.840 -0.003 0.000 0.745 113 L CB -0.622 41.295 42.059 -0.237 0.000 0.900 113 L HN 0.298 nan 8.230 nan 0.000 0.435 114 G N -1.489 107.283 108.800 -0.046 0.000 2.848 114 G HA2 -0.178 3.777 3.960 -0.008 0.000 0.208 114 G HA3 -0.178 3.777 3.960 -0.008 0.000 0.208 114 G C 0.905 175.782 174.900 -0.037 0.000 1.152 114 G CA 0.569 45.661 45.100 -0.014 0.000 0.789 114 G HN 0.317 nan 8.290 nan 0.000 0.531 115 D N -0.772 119.557 120.400 -0.120 0.000 3.137 115 D HA 0.023 4.658 4.640 -0.008 0.000 0.236 115 D C 2.226 178.460 176.300 -0.110 0.000 1.557 115 D CA 0.185 54.087 54.000 -0.163 0.000 1.305 115 D CB -0.164 40.395 40.800 -0.402 0.000 1.065 115 D HN -0.026 nan 8.370 nan 0.000 0.290 116 Q N 0.202 119.918 119.800 -0.141 0.000 2.096 116 Q HA -0.040 4.295 4.340 -0.008 0.000 0.204 116 Q C 2.177 178.134 176.000 -0.071 0.000 0.982 116 Q CA 1.519 57.272 55.803 -0.083 0.000 0.850 116 Q CB -0.220 28.478 28.738 -0.067 0.000 0.901 116 Q HN 0.247 nan 8.270 nan 0.000 0.422 117 V N -0.440 119.435 119.914 -0.065 0.000 2.500 117 V HA -0.100 4.015 4.120 -0.008 0.000 0.243 117 V C 1.897 177.905 176.094 -0.144 0.000 1.039 117 V CA 1.029 63.243 62.300 -0.142 0.000 1.053 117 V CB -0.481 31.243 31.823 -0.165 0.000 0.695 117 V HN 0.269 nan 8.190 nan 0.000 0.463 118 L N -0.023 121.215 121.223 0.024 0.000 2.044 118 L HA 0.005 4.340 4.340 -0.008 0.000 0.205 118 L C 2.135 179.048 176.870 0.071 0.000 1.075 118 L CA 1.822 56.734 54.840 0.121 0.000 0.747 118 L CB -0.457 41.757 42.059 0.258 0.000 0.903 118 L HN 0.149 nan 8.230 nan 0.000 0.435 119 I N 0.116 120.712 120.570 0.045 0.000 2.179 119 I HA -0.167 3.998 4.170 -0.008 0.000 0.242 119 I C -0.523 175.634 176.117 0.066 0.000 1.088 119 I CA 1.599 62.926 61.300 0.046 0.000 1.357 119 I CB -1.448 36.565 38.000 0.022 0.000 1.051 119 I HN 0.221 nan 8.210 nan 0.000 0.409 120 P HA -0.191 nan 4.420 nan 0.000 0.217 120 P C 1.876 179.324 177.300 0.247 0.000 1.148 120 P CA 1.131 64.321 63.100 0.150 0.000 0.828 120 P CB 0.016 31.794 31.700 0.130 0.000 0.783 121 L N -0.529 120.820 121.223 0.210 0.000 2.109 121 L HA -0.051 4.284 4.340 -0.008 0.000 0.207 121 L C 1.674 178.642 176.870 0.162 0.000 1.086 121 L CA 1.948 56.945 54.840 0.261 0.000 0.760 121 L CB -1.357 40.783 42.059 0.136 0.000 0.910 121 L HN -0.121 nan 8.230 nan 0.000 0.437 122 N N -1.151 117.618 118.700 0.117 0.000 2.270 122 N HA -0.105 4.630 4.740 -0.008 0.000 0.181 122 N C 1.670 177.214 175.510 0.057 0.000 1.016 122 N CA 1.610 54.710 53.050 0.084 0.000 0.870 122 N CB -0.320 38.210 38.487 0.072 0.000 0.979 122 N HN 0.371 nan 8.380 nan 0.000 0.431 123 T N -0.006 114.583 114.554 0.059 0.000 2.812 123 T HA -0.105 4.240 4.350 -0.008 0.000 0.264 123 T C 1.710 176.403 174.700 -0.012 0.000 1.042 123 T CA 0.671 62.788 62.100 0.027 0.000 1.140 123 T CB -0.282 68.611 68.868 0.041 0.000 0.870 123 T HN 0.303 nan 8.240 nan 0.000 0.445 124 Y N 1.919 122.107 120.300 -0.185 0.000 2.242 124 Y HA -0.120 4.425 4.550 -0.008 0.000 0.291 124 Y C 2.462 178.259 175.900 -0.171 0.000 1.137 124 Y CA 1.340 59.223 58.100 -0.361 0.000 1.181 124 Y CB -0.671 37.205 38.460 -0.974 0.000 0.989 124 Y HN 0.077 nan 8.280 nan 0.000 0.527 125 T N -0.353 114.175 114.554 -0.044 0.000 2.867 125 T HA -0.081 4.264 4.350 -0.008 0.000 0.268 125 T C 1.883 176.640 174.700 0.095 0.000 1.057 125 T CA 1.287 63.426 62.100 0.065 0.000 1.136 125 T CB -0.723 68.190 68.868 0.074 0.000 0.874 125 T HN 0.573 nan 8.240 nan 0.000 0.466 126 G N 1.389 110.184 108.800 -0.009 0.000 2.623 126 G HA2 -0.105 3.850 3.960 -0.008 0.000 0.214 126 G HA3 -0.105 3.850 3.960 -0.008 0.000 0.214 126 G C 1.443 176.302 174.900 -0.067 0.000 1.138 126 G CA 0.303 45.397 45.100 -0.011 0.000 0.794 126 G HN 0.635 nan 8.290 nan 0.000 0.535 127 Q N -0.596 119.077 119.800 -0.211 0.000 2.378 127 Q HA 0.070 4.405 4.340 -0.008 0.000 0.205 127 Q C 1.726 177.541 176.000 -0.310 0.000 0.954 127 Q CA 0.393 56.017 55.803 -0.299 0.000 0.901 127 Q CB -0.393 28.096 28.738 -0.414 0.000 0.981 127 Q HN 0.443 nan 8.270 nan 0.000 0.483 128 F N 2.656 122.547 119.950 -0.099 0.000 2.128 128 F HA -0.010 4.512 4.527 -0.008 0.000 0.295 128 F C -0.362 175.503 175.800 0.109 0.000 1.100 128 F CA 0.866 58.872 58.000 0.010 0.000 1.260 128 F CB -1.461 37.422 39.000 -0.194 0.000 1.009 128 F HN 0.134 nan 8.300 nan 0.000 0.476 129 P HA -0.195 nan 4.420 nan 0.000 0.218 129 P C 0.503 177.864 177.300 0.101 0.000 1.148 129 P CA 1.348 64.530 63.100 0.136 0.000 0.822 129 P CB -0.079 31.667 31.700 0.076 0.000 0.784 133 K N 1.821 122.254 120.400 0.054 0.000 2.063 133 K HA -0.122 4.193 4.320 -0.008 0.000 0.208 133 K C 1.886 178.492 176.600 0.010 0.000 1.048 133 K CA 1.865 58.171 56.287 0.031 0.000 0.928 133 K CB 0.053 32.568 32.500 0.024 0.000 0.713 133 K HN 0.056 nan 8.250 nan 0.000 0.442 134 K N 0.153 120.543 120.400 -0.017 0.000 2.097 134 K HA -0.093 4.222 4.320 -0.008 0.000 0.205 134 K C 1.820 178.411 176.600 -0.014 0.000 1.050 134 K CA 1.060 57.330 56.287 -0.028 0.000 0.938 134 K CB 0.149 32.613 32.500 -0.061 0.000 0.718 134 K HN -0.013 nan 8.250 nan 0.000 0.442 135 V N 1.458 121.353 119.914 -0.033 0.000 2.358 135 V HA -0.205 3.910 4.120 -0.008 0.000 0.246 135 V C 1.768 177.906 176.094 0.073 0.000 1.047 135 V CA 1.830 64.147 62.300 0.028 0.000 1.035 135 V CB -0.348 31.452 31.823 -0.038 0.000 0.658 135 V HN 0.369 nan 8.190 nan 0.000 0.452 136 E N -0.324 119.908 120.200 0.054 0.000 2.204 136 E HA -0.222 4.123 4.350 -0.008 0.000 0.194 136 E C 2.229 178.858 176.600 0.047 0.000 0.989 136 E CA 0.885 57.319 56.400 0.057 0.000 0.824 136 E CB -0.076 29.655 29.700 0.052 0.000 0.756 136 E HN 0.485 nan 8.360 nan 0.000 0.477 137 K N 0.891 121.315 120.400 0.040 0.000 2.103 137 K HA -0.117 4.198 4.320 -0.008 0.000 0.204 137 K C 2.285 178.920 176.600 0.058 0.000 1.052 137 K CA 0.607 56.916 56.287 0.038 0.000 0.945 137 K CB 0.147 32.661 32.500 0.023 0.000 0.722 137 K HN -0.078 nan 8.250 nan 0.000 0.443 138 R N 1.264 121.805 120.500 0.068 0.000 2.062 138 R HA -0.107 4.228 4.340 -0.008 0.000 0.231 138 R C 1.447 177.816 176.300 0.114 0.000 1.136 138 R CA 1.768 57.929 56.100 0.103 0.000 0.948 138 R CB -0.646 29.696 30.300 0.070 0.000 0.845 138 R HN 0.230 nan 8.270 nan 0.000 0.430 139 N N 1.041 119.780 118.700 0.065 0.000 2.149 139 N HA -0.191 4.544 4.740 -0.008 0.000 0.188 139 N C 1.868 177.390 175.510 0.019 0.000 1.019 139 N CA 1.285 54.353 53.050 0.030 0.000 0.857 139 N CB -0.435 38.079 38.487 0.045 0.000 0.997 139 N HN 0.328 nan 8.380 nan 0.000 0.426 140 R N 1.262 121.783 120.500 0.036 0.000 2.057 140 R HA 0.032 4.367 4.340 -0.008 0.000 0.229 140 R C 1.545 177.861 176.300 0.027 0.000 1.136 140 R CA 1.011 57.126 56.100 0.026 0.000 0.952 140 R CB 0.096 30.414 30.300 0.030 0.000 0.848 140 R HN 0.034 nan 8.270 nan 0.000 0.430 141 K N 0.746 121.181 120.400 0.059 0.000 2.211 141 K HA -0.182 4.133 4.320 -0.008 0.000 0.204 141 K C 1.992 178.613 176.600 0.035 0.000 1.047 141 K CA 0.834 57.170 56.287 0.083 0.000 0.935 141 K CB -0.266 32.326 32.500 0.154 0.000 0.728 141 K HN 0.213 nan 8.250 nan 0.000 0.452 142 L N 1.840 123.024 121.223 -0.065 0.000 2.049 142 L HA -0.041 4.294 4.340 -0.008 0.000 0.203 142 L C 2.129 178.890 176.870 -0.182 0.000 1.074 142 L CA 1.217 55.863 54.840 -0.324 0.000 0.749 142 L CB -0.484 41.349 42.059 -0.377 0.000 0.907 142 L HN 0.186 nan 8.230 nan 0.000 0.439 143 I N -2.785 117.726 120.570 -0.100 0.000 2.756 143 I HA -0.122 4.043 4.170 -0.008 0.000 0.262 143 I C 1.803 177.898 176.117 -0.036 0.000 1.225 143 I CA 1.698 62.955 61.300 -0.071 0.000 1.472 143 I CB -0.644 37.332 38.000 -0.040 0.000 1.094 143 I HN 0.297 nan 8.210 nan 0.000 0.454 144 D N 0.734 121.129 120.400 -0.008 0.000 2.162 144 D HA -0.237 4.398 4.640 -0.008 0.000 0.203 144 D C 2.066 178.401 176.300 0.058 0.000 0.967 144 D CA 1.144 55.157 54.000 0.022 0.000 0.840 144 D CB -0.231 40.588 40.800 0.031 0.000 0.972 144 D HN 0.492 nan 8.370 nan 0.000 0.482 145 Y N 1.152 121.393 120.300 -0.098 0.000 2.184 145 Y HA -0.015 4.530 4.550 -0.008 0.000 0.290 145 Y C 1.590 177.438 175.900 -0.087 0.000 1.129 145 Y CA 1.473 59.511 58.100 -0.103 0.000 1.144 145 Y CB -0.589 37.773 38.460 -0.163 0.000 0.995 145 Y HN -0.104 nan 8.280 nan 0.000 0.513 146 D N -0.075 120.123 120.400 -0.337 0.000 2.178 146 D HA -0.092 4.543 4.640 -0.008 0.000 0.202 146 D C 2.256 178.492 176.300 -0.106 0.000 0.974 146 D CA 1.421 55.217 54.000 -0.340 0.000 0.841 146 D CB -0.616 40.012 40.800 -0.287 0.000 0.953 146 D HN 0.537 nan 8.370 nan 0.000 0.478 147 G N 0.097 108.871 108.800 -0.045 0.000 2.559 147 G HA2 -0.210 3.745 3.960 -0.008 0.000 0.216 147 G HA3 -0.210 3.745 3.960 -0.008 0.000 0.216 147 G C 1.458 176.350 174.900 -0.013 0.000 1.126 147 G CA 0.280 45.384 45.100 0.006 0.000 0.778 147 G HN 0.290 nan 8.290 nan 0.000 0.543 148 Q N -1.002 118.805 119.800 0.010 0.000 2.378 148 Q HA 0.221 4.556 4.340 -0.008 0.000 0.229 148 Q C 2.570 178.623 176.000 0.087 0.000 0.882 148 Q CA -0.502 55.325 55.803 0.039 0.000 0.936 148 Q CB 0.255 29.029 28.738 0.060 0.000 1.092 148 Q HN 0.218 nan 8.270 nan 0.000 0.535 149 R N 0.342 120.872 120.500 0.050 0.000 2.062 149 R HA -0.154 4.181 4.340 -0.008 0.000 0.231 149 R C 2.168 178.549 176.300 0.136 0.000 1.136 149 R CA 1.705 57.849 56.100 0.073 0.000 0.948 149 R CB -0.475 29.774 30.300 -0.085 0.000 0.845 149 R HN 0.327 nan 8.270 nan 0.000 0.430 150 H N 0.781 119.849 119.070 -0.004 0.000 2.251 150 H HA -0.125 4.426 4.556 -0.008 0.000 0.294 150 H C 2.066 177.412 175.328 0.031 0.000 1.078 150 H CA 2.434 58.482 56.048 -0.000 0.000 1.246 150 H CB -0.769 28.977 29.762 -0.026 0.000 1.358 150 H HN 0.086 nan 8.280 nan 0.000 0.488 151 S N -1.255 114.259 115.700 -0.310 0.000 2.392 151 S HA -0.216 4.249 4.470 -0.008 0.000 0.232 151 S C 2.069 176.652 174.600 -0.029 0.000 1.041 151 S CA 1.628 59.658 58.200 -0.282 0.000 1.026 151 S CB -0.826 62.264 63.200 -0.183 0.000 0.845 151 S HN 0.514 nan 8.310 nan 0.000 0.465 152 F N 0.973 120.886 119.950 -0.062 0.000 2.698 152 F HA 0.345 4.867 4.527 -0.008 0.000 0.295 152 F C 2.245 178.046 175.800 0.001 0.000 1.124 152 F CA 0.356 58.343 58.000 -0.021 0.000 1.426 152 F CB -0.115 38.885 39.000 -0.001 0.000 1.120 152 F HN 0.219 nan 8.300 nan 0.000 0.583 153 Q N 0.214 120.038 119.800 0.040 0.000 2.187 153 Q HA -0.131 4.204 4.340 -0.008 0.000 0.199 153 Q C 1.037 176.996 176.000 -0.070 0.000 0.957 153 Q CA 1.269 57.061 55.803 -0.017 0.000 0.857 153 Q CB -0.192 28.589 28.738 0.072 0.000 0.929 153 Q HN 0.427 nan 8.270 nan 0.000 0.453 154 N N -0.203 118.480 118.700 -0.028 0.000 2.295 154 N HA -0.045 4.690 4.740 -0.008 0.000 0.221 154 N C 0.860 176.313 175.510 -0.095 0.000 1.129 154 N CA 0.154 53.182 53.050 -0.036 0.000 0.836 154 N CB 0.288 38.800 38.487 0.042 0.000 1.040 154 N HN 0.117 nan 8.380 nan 0.000 0.494 155 L N -0.091 121.017 121.223 -0.191 0.000 2.362 155 L HA 0.246 4.581 4.340 -0.008 0.000 0.204 155 L C 1.817 178.513 176.870 -0.290 0.000 1.060 155 L CA 1.087 55.785 54.840 -0.237 0.000 0.827 155 L CB -0.731 41.150 42.059 -0.297 0.000 1.027 155 L HN 0.195 nan 8.230 nan 0.000 0.474 156 Q N -0.284 119.269 119.800 -0.412 0.000 2.096 156 Q HA -0.174 4.161 4.340 -0.008 0.000 0.204 156 Q C 2.113 178.018 176.000 -0.158 0.000 0.982 156 Q CA 2.063 57.681 55.803 -0.308 0.000 0.850 156 Q CB 0.029 28.590 28.738 -0.296 0.000 0.901 156 Q HN 0.593 nan 8.270 nan 0.000 0.422 157 A N 1.254 123.999 122.820 -0.125 0.000 1.823 157 A HA -0.171 4.144 4.320 -0.008 0.000 0.214 157 A C 1.772 179.319 177.584 -0.063 0.000 1.225 157 A CA 1.376 53.369 52.037 -0.073 0.000 0.604 157 A CB -0.725 18.246 19.000 -0.049 0.000 0.878 157 A HN 0.269 nan 8.150 nan 0.000 0.450 158 N N 0.134 118.799 118.700 -0.059 0.000 2.149 158 N HA -0.108 4.627 4.740 -0.008 0.000 0.188 158 N C 1.495 176.978 175.510 -0.045 0.000 1.019 158 N CA 1.880 54.904 53.050 -0.044 0.000 0.857 158 N CB -0.359 38.106 38.487 -0.037 0.000 0.997 158 N HN 0.518 nan 8.380 nan 0.000 0.426 159 A N -0.794 121.991 122.820 -0.059 0.000 2.211 159 A HA 0.187 4.502 4.320 -0.008 0.000 0.208 159 A C 0.522 178.075 177.584 -0.051 0.000 1.250 159 A CA -0.267 51.739 52.037 -0.050 0.000 0.935 159 A CB 0.180 19.149 19.000 -0.051 0.000 0.982 159 A HN 0.060 nan 8.150 nan 0.000 0.490 160 N N 2.479 121.138 118.700 -0.068 0.000 2.452 160 N HA 0.159 4.894 4.740 -0.008 0.000 0.266 160 N C -0.389 175.098 175.510 -0.039 0.000 1.175 160 N CA 0.232 53.247 53.050 -0.059 0.000 0.945 160 N CB 0.639 39.077 38.487 -0.083 0.000 1.063 160 N HN 0.576 nan 8.380 nan 0.000 0.472 161 K N 1.805 122.189 120.400 -0.027 0.000 2.130 161 K HA 0.351 4.666 4.320 -0.008 0.000 0.268 161 K C 0.556 177.147 176.600 -0.014 0.000 0.983 161 K CA -0.620 55.656 56.287 -0.018 0.000 0.893 161 K CB 1.642 34.135 32.500 -0.013 0.000 1.066 161 K HN 0.341 nan 8.250 nan 0.000 0.450 162 R N 1.503 121.997 120.500 -0.010 0.000 2.127 162 R HA -0.119 4.216 4.340 -0.008 0.000 0.238 162 R C 1.502 177.803 176.300 0.001 0.000 1.134 162 R CA 1.308 57.406 56.100 -0.004 0.000 0.975 162 R CB -0.288 30.011 30.300 -0.001 0.000 0.865 162 R HN 0.584 nan 8.270 nan 0.000 0.447 163 K N 0.161 120.561 120.400 -0.001 0.000 2.296 163 K HA 0.028 4.343 4.320 -0.008 0.000 0.200 163 K C -0.190 176.411 176.600 0.002 0.000 1.048 163 K CA 0.684 56.971 56.287 0.001 0.000 0.966 163 K CB 0.251 32.751 32.500 -0.000 0.000 0.754 163 K HN 0.140 nan 8.250 nan 0.000 0.466 164 D N 1.073 121.474 120.400 0.001 0.000 2.593 164 D HA 0.163 4.798 4.640 -0.008 0.000 0.251 164 D C -1.418 174.884 176.300 0.004 0.000 1.140 164 D CA -0.374 53.627 54.000 0.003 0.000 0.855 164 D CB 1.799 42.599 40.800 -0.000 0.000 1.267 164 D HN -0.167 nan 8.370 nan 0.000 0.532 165 D N 1.590 121.997 120.400 0.012 0.000 2.412 165 D HA 0.204 4.839 4.640 -0.008 0.000 0.224 165 D C 0.282 176.593 176.300 0.018 0.000 1.093 165 D CA -0.339 53.673 54.000 0.019 0.000 0.850 165 D CB 1.328 42.148 40.800 0.034 0.000 1.046 165 D HN -0.001 nan 8.370 nan 0.000 0.507 166 V N 3.504 123.425 119.914 0.013 0.000 3.178 166 V HA -0.078 4.037 4.120 -0.008 0.000 0.306 166 V C 1.882 177.992 176.094 0.026 0.000 1.107 166 V CA 0.011 62.319 62.300 0.014 0.000 1.195 166 V CB 0.522 32.350 31.823 0.007 0.000 0.993 166 V HN 0.474 nan 8.190 nan 0.000 0.493 167 K N 1.517 121.931 120.400 0.023 0.000 2.585 167 K HA -0.028 4.287 4.320 -0.008 0.000 0.194 167 K C 1.509 178.133 176.600 0.040 0.000 1.037 167 K CA 0.718 57.023 56.287 0.029 0.000 0.964 167 K CB -0.265 32.247 32.500 0.020 0.000 0.787 167 K HN 0.529 nan 8.250 nan 0.000 0.488 168 L N 0.515 121.762 121.223 0.040 0.000 2.109 168 L HA -0.107 4.228 4.340 -0.008 0.000 0.207 168 L C 2.368 179.298 176.870 0.100 0.000 1.086 168 L CA 1.431 56.301 54.840 0.050 0.000 0.760 168 L CB -0.717 41.357 42.059 0.025 0.000 0.910 168 L HN 0.196 nan 8.230 nan 0.000 0.437 169 T N -3.573 111.046 114.554 0.109 0.000 3.194 169 T HA 0.007 4.352 4.350 -0.008 0.000 0.251 169 T C 1.038 175.900 174.700 0.270 0.000 1.132 169 T CA 0.145 62.390 62.100 0.241 0.000 1.028 169 T CB -0.242 68.705 68.868 0.132 0.000 0.976 169 T HN 0.228 nan 8.240 nan 0.000 0.535 170 K N 0.900 121.383 120.400 0.139 0.000 2.675 170 K HA 0.359 4.674 4.320 -0.008 0.000 0.213 170 K C 1.523 178.153 176.600 0.050 0.000 1.074 170 K CA -0.275 56.061 56.287 0.081 0.000 1.172 170 K CB 0.356 32.885 32.500 0.049 0.000 0.927 170 K HN 0.356 nan 8.250 nan 0.000 0.471 171 G N 0.810 109.660 108.800 0.083 0.000 3.141 171 G HA2 -0.109 3.846 3.960 -0.008 0.000 0.218 171 G HA3 -0.109 3.846 3.960 -0.008 0.000 0.218 171 G C 1.206 176.055 174.900 -0.084 0.000 1.170 171 G CA -0.279 44.840 45.100 0.032 0.000 0.769 171 G HN 0.235 nan 8.290 nan 0.000 0.546 172 R N 0.777 121.188 120.500 -0.147 0.000 2.127 172 R HA -0.114 4.221 4.340 -0.008 0.000 0.238 172 R C 1.943 178.088 176.300 -0.258 0.000 1.134 172 R CA 1.681 57.499 56.100 -0.469 0.000 0.975 172 R CB -0.109 30.036 30.300 -0.259 0.000 0.865 172 R HN 0.451 nan 8.270 nan 0.000 0.447 173 E N -0.133 119.992 120.200 -0.125 0.000 2.150 173 E HA -0.198 4.147 4.350 -0.008 0.000 0.193 173 E C 1.989 178.533 176.600 -0.092 0.000 0.985 173 E CA 0.920 57.267 56.400 -0.089 0.000 0.814 173 E CB -0.006 29.665 29.700 -0.048 0.000 0.752 173 E HN 0.433 nan 8.360 nan 0.000 0.466 174 Q N 0.305 120.050 119.800 -0.092 0.000 2.187 174 Q HA -0.098 4.237 4.340 -0.008 0.000 0.199 174 Q C 2.198 178.147 176.000 -0.086 0.000 0.957 174 Q CA 0.458 56.219 55.803 -0.070 0.000 0.857 174 Q CB 0.112 28.825 28.738 -0.042 0.000 0.929 174 Q HN 0.232 nan 8.270 nan 0.000 0.453 175 L N 1.176 122.313 121.223 -0.143 0.000 2.046 175 L HA -0.155 4.180 4.340 -0.008 0.000 0.208 175 L C 1.778 178.571 176.870 -0.128 0.000 1.077 175 L CA 1.733 56.495 54.840 -0.131 0.000 0.747 175 L CB -0.172 41.721 42.059 -0.277 0.000 0.896 175 L HN 0.090 nan 8.230 nan 0.000 0.432 176 E N -0.131 119.979 120.200 -0.149 0.000 2.409 176 E HA -0.144 4.201 4.350 -0.008 0.000 0.198 176 E C 1.946 178.471 176.600 -0.126 0.000 1.024 176 E CA 0.523 56.842 56.400 -0.135 0.000 0.861 176 E CB -0.103 29.531 29.700 -0.111 0.000 0.788 176 E HN 0.625 nan 8.360 nan 0.000 0.521 177 E N 0.830 120.967 120.200 -0.105 0.000 2.051 177 E HA -0.035 4.310 4.350 -0.008 0.000 0.189 177 E C 2.031 178.571 176.600 -0.100 0.000 0.979 177 E CA 0.979 57.327 56.400 -0.085 0.000 0.803 177 E CB -0.290 29.375 29.700 -0.059 0.000 0.761 177 E HN 0.199 nan 8.360 nan 0.000 0.451 178 A N 1.735 124.494 122.820 -0.102 0.000 2.015 178 A HA -0.150 4.165 4.320 -0.008 0.000 0.219 178 A C 2.178 179.596 177.584 -0.277 0.000 1.163 178 A CA 1.342 53.320 52.037 -0.098 0.000 0.646 178 A CB -0.339 18.662 19.000 0.001 0.000 0.806 178 A HN 0.036 nan 8.150 nan 0.000 0.448 179 R N -0.558 119.663 120.500 -0.465 0.000 2.112 179 R HA -0.005 4.330 4.340 -0.008 0.000 0.216 179 R C 2.257 178.373 176.300 -0.307 0.000 1.080 179 R CA 1.156 56.819 56.100 -0.728 0.000 0.996 179 R CB -0.284 29.547 30.300 -0.782 0.000 0.902 179 R HN 0.422 nan 8.270 nan 0.000 0.449 180 R N 0.201 120.582 120.500 -0.198 0.000 2.073 180 R HA -0.077 4.258 4.340 -0.008 0.000 0.234 180 R C 2.144 178.381 176.300 -0.105 0.000 1.134 180 R CA 2.367 58.391 56.100 -0.126 0.000 0.952 180 R CB -0.895 29.348 30.300 -0.095 0.000 0.850 180 R HN 0.123 nan 8.270 nan 0.000 0.433 181 T N -0.716 113.784 114.554 -0.089 0.000 2.821 181 T HA -0.162 4.183 4.350 -0.008 0.000 0.267 181 T C 1.377 176.062 174.700 -0.026 0.000 1.046 181 T CA 1.375 63.444 62.100 -0.051 0.000 1.139 181 T CB -0.416 68.433 68.868 -0.030 0.000 0.871 181 T HN 0.441 nan 8.240 nan 0.000 0.454 182 Y N 1.529 121.743 120.300 -0.143 0.000 2.184 182 Y HA 0.054 4.599 4.550 -0.008 0.000 0.290 182 Y C 2.250 178.100 175.900 -0.084 0.000 1.129 182 Y CA 1.551 59.588 58.100 -0.105 0.000 1.144 182 Y CB -0.406 37.986 38.460 -0.113 0.000 0.995 182 Y HN 0.288 nan 8.280 nan 0.000 0.513 183 E N -0.077 119.946 120.200 -0.294 0.000 2.049 183 E HA -0.281 4.064 4.350 -0.008 0.000 0.198 183 E C 2.086 178.528 176.600 -0.263 0.000 1.007 183 E CA 1.780 58.002 56.400 -0.298 0.000 0.809 183 E CB -0.436 29.179 29.700 -0.141 0.000 0.749 183 E HN 0.492 nan 8.360 nan 0.000 0.450 184 I N 0.933 121.396 120.570 -0.177 0.000 2.226 184 I HA -0.237 3.928 4.170 -0.008 0.000 0.245 184 I C 1.981 178.016 176.117 -0.136 0.000 1.100 184 I CA 1.261 62.485 61.300 -0.126 0.000 1.374 184 I CB -0.183 37.765 38.000 -0.086 0.000 1.057 184 I HN 0.131 nan 8.210 nan 0.000 0.413 185 L N 0.070 121.193 121.223 -0.166 0.000 1.988 185 L HA -0.252 4.083 4.340 -0.008 0.000 0.207 185 L C 2.359 179.132 176.870 -0.163 0.000 1.071 185 L CA 2.144 56.902 54.840 -0.136 0.000 0.744 185 L CB -0.843 41.157 42.059 -0.099 0.000 0.893 185 L HN 0.356 nan 8.230 nan 0.000 0.433 186 N N -0.576 117.910 118.700 -0.356 0.000 2.091 186 N HA -0.212 4.523 4.740 -0.008 0.000 0.193 186 N C 1.610 177.120 175.510 -0.001 0.000 1.021 186 N CA 2.341 55.219 53.050 -0.287 0.000 0.862 186 N CB -0.091 37.987 38.487 -0.681 0.000 1.018 186 N HN 0.153 nan 8.380 nan 0.000 0.429 187 T N -0.024 114.492 114.554 -0.065 0.000 2.777 187 T HA -0.053 4.292 4.350 -0.008 0.000 0.266 187 T C 1.492 176.207 174.700 0.024 0.000 1.040 187 T CA 1.120 63.227 62.100 0.012 0.000 1.141 187 T CB -0.236 68.603 68.868 -0.048 0.000 0.868 187 T HN 0.360 nan 8.240 nan 0.000 0.444 188 E N 0.309 120.494 120.200 -0.025 0.000 2.110 188 E HA -0.082 4.263 4.350 -0.008 0.000 0.193 188 E C 1.921 178.494 176.600 -0.044 0.000 0.988 188 E CA 0.725 57.104 56.400 -0.036 0.000 0.804 188 E CB -0.043 29.626 29.700 -0.052 0.000 0.745 188 E HN 0.197 nan 8.360 nan 0.000 0.458 189 L N 0.428 121.632 121.223 -0.030 0.000 2.217 189 L HA -0.118 4.217 4.340 -0.008 0.000 0.211 189 L C 2.079 178.831 176.870 -0.196 0.000 1.107 189 L CA 1.586 56.373 54.840 -0.088 0.000 0.783 189 L CB -0.996 41.097 42.059 0.056 0.000 0.919 189 L HN 0.258 nan 8.230 nan 0.000 0.442 190 H N -0.370 118.671 119.070 -0.049 0.000 2.457 190 H HA -0.084 4.467 4.556 -0.008 0.000 0.294 190 H C 1.349 176.556 175.328 -0.202 0.000 1.064 190 H CA 1.362 57.340 56.048 -0.117 0.000 1.330 190 H CB 0.430 30.203 29.762 0.018 0.000 1.395 190 H HN 0.357 nan 8.280 nan 0.000 0.541 191 D N -0.094 120.288 120.400 -0.030 0.000 2.259 191 D HA -0.038 4.597 4.640 -0.008 0.000 0.216 191 D C 2.037 178.278 176.300 -0.098 0.000 0.961 191 D CA 0.381 54.349 54.000 -0.053 0.000 0.878 191 D CB 0.001 40.788 40.800 -0.022 0.000 1.009 191 D HN 0.414 nan 8.370 nan 0.000 0.490 192 E N 0.391 120.521 120.200 -0.118 0.000 2.107 192 E HA -0.043 4.302 4.350 -0.008 0.000 0.191 192 E C 2.237 178.750 176.600 -0.144 0.000 0.982 192 E CA 0.346 56.676 56.400 -0.117 0.000 0.809 192 E CB 0.089 29.718 29.700 -0.119 0.000 0.756 192 E HN 0.174 nan 8.360 nan 0.000 0.459 193 L N 1.061 122.138 121.223 -0.243 0.000 1.976 193 L HA -0.134 4.201 4.340 -0.008 0.000 0.209 193 L C -0.606 176.213 176.870 -0.086 0.000 1.071 193 L CA 1.225 55.917 54.840 -0.247 0.000 0.746 193 L CB -1.405 40.379 42.059 -0.457 0.000 0.890 193 L HN 0.163 nan 8.230 nan 0.000 0.432 194 P HA -0.187 nan 4.420 nan 0.000 0.217 194 P C 1.389 178.773 177.300 0.140 0.000 1.150 194 P CA 1.932 65.095 63.100 0.103 0.000 0.832 194 P CB -0.027 31.726 31.700 0.088 0.000 0.787 195 A N 0.339 123.187 122.820 0.047 0.000 1.892 195 A HA -0.207 4.108 4.320 -0.008 0.000 0.218 195 A C 2.236 179.864 177.584 0.074 0.000 1.188 195 A CA 1.979 54.044 52.037 0.047 0.000 0.631 195 A CB -1.701 17.300 19.000 0.001 0.000 0.822 195 A HN 0.209 nan 8.150 nan 0.000 0.447 196 L N -2.008 119.259 121.223 0.073 0.000 2.093 196 L HA -0.094 4.241 4.340 -0.008 0.000 0.208 196 L C 2.244 179.243 176.870 0.216 0.000 1.085 196 L CA 2.106 57.000 54.840 0.091 0.000 0.755 196 L CB -0.979 41.104 42.059 0.040 0.000 0.904 196 L HN 0.484 nan 8.230 nan 0.000 0.435 197 Y N 0.540 120.920 120.300 0.134 0.000 2.224 197 Y HA -0.232 4.313 4.550 -0.008 0.000 0.289 197 Y C 2.220 178.209 175.900 0.148 0.000 1.146 197 Y CA 1.996 60.199 58.100 0.171 0.000 1.182 197 Y CB -0.275 38.282 38.460 0.161 0.000 0.983 197 Y HN 0.349 nan 8.280 nan 0.000 0.524 198 D N -1.092 119.371 120.400 0.105 0.000 2.149 198 D HA -0.144 4.491 4.640 -0.008 0.000 0.201 198 D C 2.414 178.723 176.300 0.015 0.000 0.972 198 D CA 1.462 55.471 54.000 0.015 0.000 0.835 198 D CB -0.526 40.315 40.800 0.068 0.000 0.966 198 D HN 0.466 nan 8.370 nan 0.000 0.476 199 S N 1.772 117.515 115.700 0.070 0.000 2.423 199 S HA -0.300 4.165 4.470 -0.008 0.000 0.238 199 S C 1.960 176.639 174.600 0.131 0.000 1.028 199 S CA 1.294 59.556 58.200 0.103 0.000 1.000 199 S CB -0.653 62.630 63.200 0.138 0.000 0.797 199 S HN 0.411 nan 8.310 nan 0.000 0.487 200 R N 1.434 122.008 120.500 0.123 0.000 2.117 200 R HA -0.124 4.211 4.340 -0.008 0.000 0.243 200 R C 2.078 178.395 176.300 0.028 0.000 1.143 200 R CA 1.943 58.119 56.100 0.128 0.000 0.968 200 R CB -0.815 29.502 30.300 0.029 0.000 0.863 200 R HN 0.532 nan 8.270 nan 0.000 0.444 201 I N 0.903 121.455 120.570 -0.029 0.000 2.162 201 I HA -0.230 3.935 4.170 -0.008 0.000 0.238 201 I C 2.490 178.570 176.117 -0.062 0.000 1.076 201 I CA 0.764 62.032 61.300 -0.053 0.000 1.353 201 I CB -0.311 37.657 38.000 -0.052 0.000 1.063 201 I HN 0.147 nan 8.210 nan 0.000 0.408 202 L N 0.487 121.691 121.223 -0.033 0.000 2.079 202 L HA -0.258 4.077 4.340 -0.008 0.000 0.210 202 L C 2.321 179.141 176.870 -0.083 0.000 1.081 202 L CA 1.787 56.600 54.840 -0.045 0.000 0.752 202 L CB -0.794 41.261 42.059 -0.007 0.000 0.896 202 L HN 0.222 nan 8.230 nan 0.000 0.433 203 F N -0.338 119.489 119.950 -0.206 0.000 2.095 203 F HA -0.242 4.280 4.527 -0.008 0.000 0.298 203 F C 2.005 177.600 175.800 -0.341 0.000 1.104 203 F CA 2.029 59.821 58.000 -0.345 0.000 1.232 203 F CB -0.539 38.023 39.000 -0.730 0.000 0.987 203 F HN 0.086 nan 8.300 nan 0.000 0.475 204 L N -0.042 120.853 121.223 -0.546 0.000 2.109 204 L HA -0.132 4.203 4.340 -0.008 0.000 0.207 204 L C 2.617 179.206 176.870 -0.469 0.000 1.086 204 L CA 1.272 55.751 54.840 -0.603 0.000 0.760 204 L CB -0.705 41.193 42.059 -0.269 0.000 0.910 204 L HN 0.276 nan 8.230 nan 0.000 0.437 205 V N -3.275 116.456 119.914 -0.306 0.000 2.407 205 V HA -0.237 3.878 4.120 -0.008 0.000 0.248 205 V C 2.437 178.365 176.094 -0.276 0.000 1.055 205 V CA 2.164 64.328 62.300 -0.227 0.000 1.049 205 V CB -1.651 30.093 31.823 -0.132 0.000 0.662 205 V HN 0.631 nan 8.190 nan 0.000 0.455 206 T N -1.649 112.708 114.554 -0.328 0.000 2.812 206 T HA -0.129 4.216 4.350 -0.008 0.000 0.264 206 T C 1.859 176.317 174.700 -0.403 0.000 1.042 206 T CA 1.695 63.616 62.100 -0.299 0.000 1.140 206 T CB -0.774 67.961 68.868 -0.221 0.000 0.870 206 T HN 0.486 nan 8.240 nan 0.000 0.445 207 N N 1.384 119.689 118.700 -0.659 0.000 2.080 207 N HA 0.090 4.825 4.740 -0.008 0.000 0.189 207 N C 1.868 177.023 175.510 -0.592 0.000 1.036 207 N CA 1.153 53.791 53.050 -0.686 0.000 0.846 207 N CB -0.587 37.262 38.487 -1.062 0.000 1.015 207 N HN 0.398 nan 8.380 nan 0.000 0.423 208 L N 0.317 121.149 121.223 -0.651 0.000 2.131 208 L HA -0.152 4.183 4.340 -0.008 0.000 0.210 208 L C 2.479 178.953 176.870 -0.661 0.000 1.092 208 L CA 0.926 55.258 54.840 -0.846 0.000 0.759 208 L CB -0.548 41.016 42.059 -0.825 0.000 0.903 208 L HN 0.345 nan 8.230 nan 0.000 0.435 209 Q N 0.347 119.937 119.800 -0.350 0.000 2.050 209 Q HA -0.167 4.168 4.340 -0.008 0.000 0.202 209 Q C 2.085 178.017 176.000 -0.114 0.000 0.980 209 Q CA 2.455 58.168 55.803 -0.149 0.000 0.840 209 Q CB -0.304 28.367 28.738 -0.111 0.000 0.898 209 Q HN 0.449 nan 8.270 nan 0.000 0.424 210 T N 2.285 116.737 114.554 -0.169 0.000 2.684 210 T HA -0.172 4.173 4.350 -0.008 0.000 0.267 210 T C 1.888 176.541 174.700 -0.078 0.000 1.036 210 T CA 1.434 63.468 62.100 -0.111 0.000 1.148 210 T CB -0.454 68.327 68.868 -0.145 0.000 0.863 210 T HN 0.250 nan 8.240 nan 0.000 0.436 211 L N 0.506 121.611 121.223 -0.197 0.000 2.017 211 L HA 0.079 4.414 4.340 -0.008 0.000 0.208 211 L C 2.073 179.021 176.870 0.130 0.000 1.073 211 L CA 1.681 56.456 54.840 -0.109 0.000 0.745 211 L CB -0.883 40.973 42.059 -0.337 0.000 0.894 211 L HN 0.321 nan 8.230 nan 0.000 0.432 212 F N -0.781 119.186 119.950 0.027 0.000 2.259 212 F HA -0.098 4.424 4.527 -0.008 0.000 0.298 212 F C 2.413 178.262 175.800 0.081 0.000 1.088 212 F CA 0.277 58.310 58.000 0.055 0.000 1.358 212 F CB -0.359 38.647 39.000 0.011 0.000 1.040 212 F HN 0.261 nan 8.300 nan 0.000 0.505 213 A N -0.111 122.853 122.820 0.241 0.000 1.968 213 A HA -0.115 4.200 4.320 -0.008 0.000 0.217 213 A C 2.102 179.797 177.584 0.184 0.000 1.169 213 A CA 1.887 54.023 52.037 0.165 0.000 0.638 213 A CB -1.026 18.034 19.000 0.100 0.000 0.812 213 A HN 0.254 nan 8.150 nan 0.000 0.446 214 T N 0.015 114.697 114.554 0.213 0.000 2.737 214 T HA -0.101 4.244 4.350 -0.008 0.000 0.265 214 T C 1.817 176.750 174.700 0.388 0.000 1.038 214 T CA 1.390 63.652 62.100 0.270 0.000 1.144 214 T CB -0.198 68.814 68.868 0.240 0.000 0.866 214 T HN 0.493 nan 8.240 nan 0.000 0.434 215 E N 1.161 121.625 120.200 0.440 0.000 2.051 215 E HA -0.197 4.148 4.350 -0.008 0.000 0.192 215 E C 2.384 179.182 176.600 0.330 0.000 0.991 215 E CA 1.363 58.046 56.400 0.470 0.000 0.799 215 E CB -0.348 29.665 29.700 0.521 0.000 0.748 215 E HN 0.493 nan 8.360 nan 0.000 0.449 216 Q N 1.423 121.373 119.800 0.251 0.000 2.030 216 Q HA -0.136 4.199 4.340 -0.008 0.000 0.204 216 Q C 2.164 178.228 176.000 0.107 0.000 0.986 216 Q CA 1.917 57.813 55.803 0.155 0.000 0.843 216 Q CB -0.689 28.116 28.738 0.111 0.000 0.904 216 Q HN 0.084 nan 8.270 nan 0.000 0.420 217 V N 0.536 120.518 119.914 0.114 0.000 2.295 217 V HA -0.189 3.926 4.120 -0.008 0.000 0.246 217 V C 2.145 178.251 176.094 0.020 0.000 1.049 217 V CA 1.935 64.277 62.300 0.070 0.000 1.024 217 V CB -0.878 31.002 31.823 0.095 0.000 0.648 217 V HN 0.545 nan 8.190 nan 0.000 0.447 218 F N 0.538 120.395 119.950 -0.156 0.000 2.095 218 F HA -0.248 4.274 4.527 -0.007 0.000 0.298 218 F C 2.491 178.010 175.800 -0.467 0.000 1.104 218 F CA 2.202 59.953 58.000 -0.416 0.000 1.232 218 F CB -0.539 37.936 39.000 -0.875 0.000 0.987 218 F HN 0.278 nan 8.300 nan 0.000 0.475 219 H N -0.291 118.494 119.070 -0.476 0.000 2.395 219 H HA -0.098 4.453 4.556 -0.008 0.000 0.299 219 H C 2.178 177.291 175.328 -0.359 0.000 1.070 219 H CA 1.405 57.127 56.048 -0.542 0.000 1.356 219 H CB -0.647 28.975 29.762 -0.235 0.000 1.401 219 H HN 0.467 nan 8.280 nan 0.000 0.524 220 N N 0.641 119.275 118.700 -0.110 0.000 2.250 220 N HA -0.113 4.622 4.740 -0.008 0.000 0.181 220 N C 1.348 176.790 175.510 -0.114 0.000 1.017 220 N CA 0.446 53.448 53.050 -0.081 0.000 0.866 220 N CB 0.462 38.927 38.487 -0.036 0.000 0.985 220 N HN 0.195 nan 8.380 nan 0.000 0.429 221 E N 0.543 120.652 120.200 -0.151 0.000 2.028 221 E HA -0.072 4.273 4.350 -0.008 0.000 0.191 221 E C 1.923 178.399 176.600 -0.207 0.000 0.988 221 E CA 1.087 57.399 56.400 -0.146 0.000 0.799 221 E CB -0.948 28.682 29.700 -0.117 0.000 0.755 221 E HN 0.342 nan 8.360 nan 0.000 0.447 222 T N 1.622 115.957 114.554 -0.365 0.000 2.778 222 T HA -0.167 4.178 4.350 -0.008 0.000 0.269 222 T C 1.843 176.449 174.700 -0.157 0.000 1.050 222 T CA 1.453 63.324 62.100 -0.381 0.000 1.137 222 T CB -0.193 68.228 68.868 -0.745 0.000 0.860 222 T HN 0.282 nan 8.240 nan 0.000 0.468 223 A N 1.738 124.487 122.820 -0.119 0.000 1.873 223 A HA -0.078 4.237 4.320 -0.008 0.000 0.215 223 A C 2.246 179.827 177.584 -0.005 0.000 1.186 223 A CA 1.400 53.430 52.037 -0.013 0.000 0.616 223 A CB -0.422 18.557 19.000 -0.035 0.000 0.823 223 A HN 0.436 nan 8.150 nan 0.000 0.442 224 K N -0.354 120.017 120.400 -0.048 0.000 2.160 224 K HA -0.135 4.180 4.320 -0.008 0.000 0.206 224 K C 1.769 178.336 176.600 -0.055 0.000 1.047 224 K CA 1.540 57.801 56.287 -0.044 0.000 0.930 224 K CB -0.372 32.096 32.500 -0.054 0.000 0.720 224 K HN 0.535 nan 8.250 nan 0.000 0.450 225 I N -0.413 120.094 120.570 -0.105 0.000 2.233 225 I HA -0.253 3.912 4.170 -0.008 0.000 0.243 225 I C 1.915 177.939 176.117 -0.155 0.000 1.093 225 I CA 1.430 62.628 61.300 -0.170 0.000 1.380 225 I CB -0.359 37.462 38.000 -0.297 0.000 1.067 225 I HN 0.178 nan 8.210 nan 0.000 0.413 226 Y N 1.235 121.510 120.300 -0.042 0.000 2.352 226 Y HA -0.211 4.334 4.550 -0.008 0.000 0.292 226 Y C 2.966 178.856 175.900 -0.017 0.000 1.136 226 Y CA 1.374 59.461 58.100 -0.023 0.000 1.227 226 Y CB -0.052 38.395 38.460 -0.023 0.000 0.991 226 Y HN 0.258 nan 8.280 nan 0.000 0.545 227 S N -0.833 114.930 115.700 0.105 0.000 2.436 227 S HA -0.123 4.342 4.470 -0.008 0.000 0.228 227 S C 1.698 176.321 174.600 0.037 0.000 1.014 227 S CA 0.902 59.139 58.200 0.061 0.000 0.950 227 S CB -0.134 63.086 63.200 0.033 0.000 0.784 227 S HN 0.267 nan 8.310 nan 0.000 0.504 228 E N 1.872 122.080 120.200 0.013 0.000 2.077 228 E HA 0.016 4.361 4.350 -0.008 0.000 0.193 228 E C 1.850 178.456 176.600 0.009 0.000 0.989 228 E CA 1.183 57.580 56.400 -0.004 0.000 0.800 228 E CB -0.593 29.087 29.700 -0.034 0.000 0.746 228 E HN 0.583 nan 8.360 nan 0.000 0.452 229 L N 0.050 121.286 121.223 0.021 0.000 2.056 229 L HA -0.135 4.200 4.340 -0.008 0.000 0.207 229 L C 2.485 179.406 176.870 0.085 0.000 1.078 229 L CA 1.242 56.109 54.840 0.046 0.000 0.749 229 L CB -0.330 41.780 42.059 0.085 0.000 0.901 229 L HN 0.201 nan 8.230 nan 0.000 0.433 230 E N -0.013 120.245 120.200 0.097 0.000 2.070 230 E HA -0.282 4.063 4.350 -0.008 0.000 0.197 230 E C 2.197 178.835 176.600 0.063 0.000 1.004 230 E CA 1.405 57.853 56.400 0.081 0.000 0.805 230 E CB -0.038 29.701 29.700 0.066 0.000 0.744 230 E HN 0.506 nan 8.360 nan 0.000 0.451 231 A N 0.869 123.719 122.820 0.049 0.000 1.855 231 A HA -0.172 4.143 4.320 -0.008 0.000 0.215 231 A C 2.145 179.760 177.584 0.051 0.000 1.191 231 A CA 1.245 53.306 52.037 0.040 0.000 0.613 231 A CB -0.716 18.300 19.000 0.027 0.000 0.829 231 A HN 0.237 nan 8.150 nan 0.000 0.442 232 I N -0.179 120.424 120.570 0.053 0.000 2.143 232 I HA -0.308 3.857 4.170 -0.008 0.000 0.245 232 I C 2.238 178.430 176.117 0.125 0.000 1.068 232 I CA 1.647 62.993 61.300 0.077 0.000 1.326 232 I CB -0.304 37.725 38.000 0.048 0.000 1.028 232 I HN 0.175 nan 8.210 nan 0.000 0.412 233 V N -0.147 119.846 119.914 0.131 0.000 2.719 233 V HA -0.226 3.889 4.120 -0.008 0.000 0.252 233 V C 2.077 178.224 176.094 0.088 0.000 1.065 233 V CA 1.556 63.950 62.300 0.157 0.000 1.086 233 V CB -0.587 31.333 31.823 0.163 0.000 0.700 233 V HN 0.435 nan 8.190 nan 0.000 0.467 234 D N 0.335 120.773 120.400 0.064 0.000 2.117 234 D HA -0.165 4.470 4.640 -0.008 0.000 0.197 234 D C 2.200 178.518 176.300 0.031 0.000 0.987 234 D CA 1.212 55.234 54.000 0.037 0.000 0.829 234 D CB 0.126 40.944 40.800 0.030 0.000 0.961 234 D HN 0.414 nan 8.370 nan 0.000 0.460 235 K N 0.200 120.627 120.400 0.045 0.000 2.097 235 K HA -0.138 4.177 4.320 -0.008 0.000 0.205 235 K C 2.057 178.680 176.600 0.037 0.000 1.050 235 K CA 0.359 56.671 56.287 0.042 0.000 0.938 235 K CB -0.053 32.481 32.500 0.056 0.000 0.718 235 K HN 0.051 nan 8.250 nan 0.000 0.442 236 L N 0.783 122.040 121.223 0.056 0.000 2.156 236 L HA -0.020 4.315 4.340 -0.008 0.000 0.208 236 L C 2.070 178.901 176.870 -0.066 0.000 1.095 236 L CA 1.460 56.304 54.840 0.007 0.000 0.770 236 L CB -0.492 41.591 42.059 0.040 0.000 0.914 236 L HN 0.068 nan 8.230 nan 0.000 0.439 237 A N -1.205 121.591 122.820 -0.039 0.000 1.969 237 A HA -0.160 4.155 4.320 -0.008 0.000 0.218 237 A C 2.306 179.861 177.584 -0.048 0.000 1.169 237 A CA 2.001 54.005 52.037 -0.056 0.000 0.635 237 A CB -1.118 17.864 19.000 -0.029 0.000 0.810 237 A HN 0.598 nan 8.150 nan 0.000 0.445 238 T N -1.992 112.546 114.554 -0.027 0.000 2.809 238 T HA -0.101 4.244 4.350 -0.008 0.000 0.260 238 T C 1.811 176.492 174.700 -0.031 0.000 1.039 238 T CA 1.269 63.355 62.100 -0.023 0.000 1.141 238 T CB -0.359 68.504 68.868 -0.008 0.000 0.869 238 T HN 0.614 nan 8.240 nan 0.000 0.437 239 E N 1.868 122.050 120.200 -0.030 0.000 2.017 239 E HA -0.199 4.146 4.350 -0.008 0.000 0.193 239 E C 2.382 178.946 176.600 -0.060 0.000 0.997 239 E CA 1.680 58.061 56.400 -0.032 0.000 0.804 239 E CB -0.402 29.287 29.700 -0.017 0.000 0.757 239 E HN 0.633 nan 8.360 nan 0.000 0.448 240 S N -0.521 115.118 115.700 -0.102 0.000 2.500 240 S HA -0.147 4.318 4.470 -0.008 0.000 0.239 240 S C 1.762 176.296 174.600 -0.110 0.000 0.989 240 S CA 1.111 59.225 58.200 -0.143 0.000 0.951 240 S CB 0.017 63.066 63.200 -0.252 0.000 0.759 240 S HN 0.205 nan 8.310 nan 0.000 0.523 241 Q N 1.248 121.000 119.800 -0.081 0.000 2.297 241 Q HA 0.245 4.580 4.340 -0.008 0.000 0.203 241 Q C 1.255 177.227 176.000 -0.046 0.000 0.931 241 Q CA 0.459 56.224 55.803 -0.063 0.000 0.885 241 Q CB 0.057 28.763 28.738 -0.053 0.000 0.991 241 Q HN 0.817 nan 8.270 nan 0.000 0.498 242 R N 0.000 120.477 120.500 -0.038 0.000 2.786 242 R HA 0.000 4.335 4.340 -0.008 0.000 0.208 242 R CA 0.000 56.084 56.100 -0.028 0.000 0.921 242 R CB 0.000 30.288 30.300 -0.021 0.000 0.687 242 R HN 0.000 nan 8.270 nan 0.000 0.535