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 2c8g_1_A DATA FIRST_RESID 44 DATA SEQUENCE NTYQEFTNID QAKAWGNAQY KKYGLSKSEK EAIVSYTKSA SEINGKLRQN DATA SEQUENCE KGVINGFPSN LIKQVELLDK SFNKMKTPEN IMLFRGDDPA YLGTEFQNTL DATA SEQUENCE LNSNGTINKT AFEKAKAKFL NKDRLEYGYI STSLMNVSAF AGRPIITKFK DATA SEQUENCE VAKGSKAGYI DPISAFAGQL EMLLPRHSTY HIDDMRLSSD GKQIIITATM DATA SEQUENCE MGTAINP 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 44 N HA 0.000 nan 4.740 nan 0.000 0.220 44 N C 0.000 175.472 175.510 -0.064 0.000 1.280 44 N CA 0.000 53.015 53.050 -0.058 0.000 0.885 44 N CB 0.000 38.458 38.487 -0.048 0.000 1.341 45 T N 0.206 114.658 114.554 -0.172 0.000 2.859 45 T HA 0.688 5.038 4.350 0.000 0.000 0.281 45 T C -1.823 172.709 174.700 -0.279 0.000 1.005 45 T CA -0.210 61.831 62.100 -0.099 0.000 1.025 45 T CB 0.373 69.207 68.868 -0.057 0.000 0.977 45 T HN 0.329 nan 8.240 nan 0.000 0.458 46 Y N 2.827 123.097 120.300 -0.050 0.000 2.328 46 Y HA 0.396 4.946 4.550 0.000 0.000 0.336 46 Y C 0.352 176.184 175.900 -0.113 0.000 0.960 46 Y CA -1.106 56.954 58.100 -0.068 0.000 1.134 46 Y CB 1.670 40.096 38.460 -0.056 0.000 1.166 46 Y HN 0.549 nan 8.280 nan 0.000 0.464 47 Q N 3.238 122.994 119.800 -0.073 0.000 2.247 47 Q HA -0.010 4.330 4.340 0.000 0.000 0.288 47 Q C -0.718 175.136 176.000 -0.243 0.000 1.079 47 Q CA 0.477 56.134 55.803 -0.243 0.000 0.932 47 Q CB 0.444 28.926 28.738 -0.427 0.000 1.133 47 Q HN 0.687 nan 8.270 nan 0.000 0.377 48 E N 4.669 124.736 120.200 -0.221 0.000 2.145 48 E HA 0.233 4.584 4.350 0.000 0.000 0.262 48 E C -1.202 175.306 176.600 -0.152 0.000 0.883 48 E CA -0.740 55.615 56.400 -0.074 0.000 0.748 48 E CB 0.510 30.248 29.700 0.063 0.000 1.140 48 E HN 0.570 nan 8.360 nan 0.000 0.417 49 F N 2.242 122.203 119.950 0.020 0.000 2.538 49 F HA 0.046 4.573 4.527 0.000 0.000 0.371 49 F C 1.746 177.545 175.800 -0.002 0.000 1.087 49 F CA 0.542 58.532 58.000 -0.018 0.000 1.250 49 F CB 1.226 40.205 39.000 -0.035 0.000 1.110 49 F HN 0.476 nan 8.300 nan 0.000 0.570 50 T N -1.541 113.113 114.554 0.166 0.000 3.040 50 T HA 0.168 4.518 4.350 0.000 0.000 0.266 50 T C 0.085 174.826 174.700 0.068 0.000 1.005 50 T CA -0.377 61.770 62.100 0.078 0.000 0.906 50 T CB -0.165 68.727 68.868 0.040 0.000 1.082 50 T HN 0.502 nan 8.240 nan 0.000 0.531 51 N N 0.475 119.239 118.700 0.108 0.000 2.478 51 N HA 0.340 5.080 4.740 0.000 0.000 0.291 51 N C 0.381 175.918 175.510 0.045 0.000 1.090 51 N CA -0.385 52.704 53.050 0.065 0.000 0.911 51 N CB 1.858 40.388 38.487 0.072 0.000 1.546 51 N HN 0.018 nan 8.380 nan 0.000 0.500 52 I N 1.679 122.254 120.570 0.008 0.000 2.163 52 I HA -0.265 3.905 4.170 0.000 0.000 0.243 52 I C 1.334 177.437 176.117 -0.024 0.000 1.085 52 I CA 1.163 62.453 61.300 -0.015 0.000 1.347 52 I CB 0.047 38.035 38.000 -0.019 0.000 1.044 52 I HN 0.538 nan 8.210 nan 0.000 0.408 53 D N 0.336 120.732 120.400 -0.006 0.000 2.144 53 D HA -0.188 4.453 4.640 0.000 0.000 0.199 53 D C 2.212 178.507 176.300 -0.009 0.000 0.984 53 D CA 1.088 55.086 54.000 -0.005 0.000 0.834 53 D CB -0.290 40.515 40.800 0.008 0.000 0.955 53 D HN 0.464 nan 8.370 nan 0.000 0.465 54 Q N 0.280 120.090 119.800 0.016 0.000 2.084 54 Q HA -0.084 4.256 4.340 0.000 0.000 0.202 54 Q C 2.241 178.170 176.000 -0.119 0.000 0.978 54 Q CA 1.286 57.123 55.803 0.057 0.000 0.844 54 Q CB -0.085 28.767 28.738 0.189 0.000 0.898 54 Q HN 0.214 nan 8.270 nan 0.000 0.426 55 A N 1.382 124.000 122.820 -0.337 0.000 1.877 55 A HA -0.215 4.105 4.320 0.000 0.000 0.216 55 A C 2.003 179.332 177.584 -0.425 0.000 1.186 55 A CA 1.549 53.078 52.037 -0.846 0.000 0.620 55 A CB -0.398 18.260 19.000 -0.570 0.000 0.822 55 A HN 0.171 nan 8.150 nan 0.000 0.443 56 K N -0.539 119.751 120.400 -0.184 0.000 2.032 56 K HA -0.149 4.171 4.320 0.000 0.000 0.209 56 K C 2.281 178.805 176.600 -0.126 0.000 1.048 56 K CA 1.256 57.492 56.287 -0.086 0.000 0.927 56 K CB -0.316 32.183 32.500 -0.001 0.000 0.712 56 K HN 0.447 nan 8.250 nan 0.000 0.441 57 A N 0.284 123.059 122.820 -0.076 0.000 1.877 57 A HA -0.215 4.105 4.320 0.000 0.000 0.216 57 A C 1.927 179.483 177.584 -0.046 0.000 1.186 57 A CA 1.574 53.589 52.037 -0.036 0.000 0.620 57 A CB -1.040 17.971 19.000 0.018 0.000 0.822 57 A HN 0.677 nan 8.150 nan 0.000 0.443 58 W N 0.639 121.799 121.300 -0.234 0.000 2.358 58 W HA -0.032 4.629 4.660 0.000 0.000 0.303 58 W C 2.188 178.508 176.519 -0.331 0.000 1.208 58 W CA 1.953 59.183 57.345 -0.192 0.000 1.274 58 W CB -0.402 29.007 29.460 -0.085 0.000 1.138 58 W HN 0.264 nan 8.180 nan 0.000 0.515 59 G N 0.109 108.669 108.800 -0.400 0.000 2.421 59 G HA2 -0.336 3.624 3.960 0.000 0.000 0.216 59 G HA3 -0.336 3.624 3.960 0.000 0.000 0.216 59 G C 1.267 175.687 174.900 -0.800 0.000 1.171 59 G CA 1.264 45.631 45.100 -1.221 0.000 0.775 59 G HN 0.429 nan 8.290 nan 0.000 0.543 60 N N 0.699 119.155 118.700 -0.408 0.000 2.149 60 N HA -0.062 4.678 4.740 0.000 0.000 0.188 60 N C 2.500 177.926 175.510 -0.141 0.000 1.019 60 N CA 0.759 53.761 53.050 -0.080 0.000 0.857 60 N CB -0.117 38.354 38.487 -0.027 0.000 0.997 60 N HN 0.360 nan 8.380 nan 0.000 0.426 61 A N 0.866 123.530 122.820 -0.260 0.000 1.930 61 A HA -0.138 4.182 4.320 0.000 0.000 0.217 61 A C 2.106 179.445 177.584 -0.408 0.000 1.175 61 A CA 1.032 52.900 52.037 -0.281 0.000 0.627 61 A CB -0.160 18.679 19.000 -0.269 0.000 0.815 61 A HN 0.176 nan 8.150 nan 0.000 0.443 62 Q N -1.390 118.052 119.800 -0.597 0.000 2.046 62 Q HA -0.173 4.167 4.340 0.000 0.000 0.200 62 Q C 1.945 177.356 176.000 -0.982 0.000 0.975 62 Q CA 1.792 57.173 55.803 -0.705 0.000 0.836 62 Q CB -0.821 27.480 28.738 -0.728 0.000 0.896 62 Q HN 0.831 nan 8.270 nan 0.000 0.428 63 Y N 1.972 121.814 120.300 -0.763 0.000 2.165 63 Y HA -0.203 4.347 4.550 0.000 0.000 0.286 63 Y C 2.011 177.607 175.900 -0.506 0.000 1.155 63 Y CA 1.617 59.301 58.100 -0.693 0.000 1.164 63 Y CB 0.008 38.414 38.460 -0.090 0.000 0.978 63 Y HN 0.009 nan 8.280 nan 0.000 0.513 64 K N 0.015 120.208 120.400 -0.345 0.000 2.211 64 K HA -0.180 4.140 4.320 0.000 0.000 0.204 64 K C 1.845 178.248 176.600 -0.328 0.000 1.047 64 K CA 1.593 57.715 56.287 -0.276 0.000 0.935 64 K CB -0.101 32.314 32.500 -0.142 0.000 0.728 64 K HN 0.339 nan 8.250 nan 0.000 0.452 65 K N -0.513 119.646 120.400 -0.402 0.000 2.400 65 K HA -0.018 4.302 4.320 0.000 0.000 0.194 65 K C 1.488 177.991 176.600 -0.161 0.000 1.033 65 K CA 0.360 56.492 56.287 -0.258 0.000 1.021 65 K CB 0.200 32.568 32.500 -0.220 0.000 0.808 65 K HN 0.095 nan 8.250 nan 0.000 0.505 66 Y N 0.752 120.909 120.300 -0.239 0.000 2.200 66 Y HA -0.029 4.521 4.550 0.000 0.000 0.290 66 Y C 1.722 177.511 175.900 -0.184 0.000 1.137 66 Y CA 0.842 58.815 58.100 -0.212 0.000 1.163 66 Y CB -0.804 37.495 38.460 -0.269 0.000 0.988 66 Y HN 0.232 nan 8.280 nan 0.000 0.518 67 G N 0.752 109.511 108.800 -0.067 0.000 2.272 67 G HA2 -0.285 3.675 3.960 0.000 0.000 0.280 67 G HA3 -0.285 3.675 3.960 0.000 0.000 0.280 67 G C -0.106 174.762 174.900 -0.053 0.000 1.067 67 G CA 0.086 45.146 45.100 -0.068 0.000 0.902 67 G HN 0.279 nan 8.290 nan 0.000 0.500 68 L N 0.907 122.088 121.223 -0.070 0.000 2.485 68 L HA 0.332 4.672 4.340 0.000 0.000 0.275 68 L C 1.660 178.510 176.870 -0.034 0.000 1.207 68 L CA 0.296 55.104 54.840 -0.053 0.000 0.855 68 L CB 0.639 42.674 42.059 -0.040 0.000 1.114 68 L HN 0.593 nan 8.230 nan 0.000 0.485 69 S N 2.463 118.147 115.700 -0.027 0.000 2.589 69 S HA 0.038 4.508 4.470 0.000 0.000 0.265 69 S C 0.991 175.588 174.600 -0.005 0.000 1.342 69 S CA -0.393 57.798 58.200 -0.015 0.000 1.005 69 S CB 1.034 64.226 63.200 -0.013 0.000 0.909 69 S HN 0.766 nan 8.310 nan 0.000 0.555 70 K N 0.794 121.194 120.400 -0.000 0.000 2.097 70 K HA -0.110 4.210 4.320 0.000 0.000 0.206 70 K C 2.036 178.640 176.600 0.007 0.000 1.049 70 K CA 1.675 57.966 56.287 0.007 0.000 0.933 70 K CB -0.594 31.910 32.500 0.006 0.000 0.717 70 K HN 0.636 nan 8.250 nan 0.000 0.442 71 S N 0.969 116.671 115.700 0.003 0.000 2.383 71 S HA -0.093 4.377 4.470 0.000 0.000 0.227 71 S C 1.568 176.168 174.600 0.000 0.000 1.026 71 S CA 1.158 59.361 58.200 0.005 0.000 0.981 71 S CB -0.091 63.113 63.200 0.006 0.000 0.818 71 S HN 0.402 nan 8.310 nan 0.000 0.472 72 E N 1.089 121.283 120.200 -0.010 0.000 2.072 72 E HA -0.105 4.246 4.350 0.000 0.000 0.191 72 E C 2.082 178.670 176.600 -0.020 0.000 0.985 72 E CA 0.907 57.290 56.400 -0.028 0.000 0.801 72 E CB -0.031 29.640 29.700 -0.049 0.000 0.750 72 E HN 0.403 nan 8.360 nan 0.000 0.452 73 K N 0.870 121.273 120.400 0.006 0.000 2.057 73 K HA -0.164 4.156 4.320 0.000 0.000 0.207 73 K C 2.076 178.688 176.600 0.020 0.000 1.049 73 K CA 1.296 57.603 56.287 0.033 0.000 0.931 73 K CB -0.049 32.486 32.500 0.059 0.000 0.714 73 K HN 0.111 nan 8.250 nan 0.000 0.440 74 E N 0.529 120.738 120.200 0.014 0.000 2.085 74 E HA -0.221 4.129 4.350 0.000 0.000 0.194 74 E C 2.047 178.657 176.600 0.017 0.000 0.994 74 E CA 1.231 57.639 56.400 0.013 0.000 0.801 74 E CB -0.144 29.563 29.700 0.012 0.000 0.743 74 E HN 0.357 nan 8.360 nan 0.000 0.453 75 A N 0.858 123.685 122.820 0.011 0.000 1.930 75 A HA -0.136 4.184 4.320 0.000 0.000 0.217 75 A C 2.133 179.730 177.584 0.021 0.000 1.175 75 A CA 0.938 52.985 52.037 0.016 0.000 0.627 75 A CB -0.408 18.591 19.000 -0.000 0.000 0.815 75 A HN 0.136 nan 8.150 nan 0.000 0.443 76 I N -0.681 119.887 120.570 -0.003 0.000 2.286 76 I HA -0.169 4.001 4.170 0.000 0.000 0.245 76 I C 2.327 178.486 176.117 0.071 0.000 1.104 76 I CA 0.808 62.110 61.300 0.004 0.000 1.397 76 I CB -0.231 37.748 38.000 -0.036 0.000 1.072 76 I HN 0.139 nan 8.210 nan 0.000 0.417 77 V N 0.205 120.143 119.914 0.039 0.000 2.287 77 V HA -0.308 3.813 4.120 0.000 0.000 0.248 77 V C 2.541 178.661 176.094 0.043 0.000 1.053 77 V CA 2.256 64.572 62.300 0.026 0.000 1.027 77 V CB -0.637 31.184 31.823 -0.002 0.000 0.646 77 V HN 0.372 nan 8.190 nan 0.000 0.447 78 S N -1.410 114.319 115.700 0.048 0.000 2.382 78 S HA -0.239 4.231 4.470 0.000 0.000 0.228 78 S C 1.834 176.473 174.600 0.064 0.000 1.027 78 S CA 1.898 60.125 58.200 0.046 0.000 0.991 78 S CB -0.488 62.740 63.200 0.046 0.000 0.823 78 S HN 0.715 nan 8.310 nan 0.000 0.469 79 Y N 2.818 123.111 120.300 -0.013 0.000 2.165 79 Y HA -0.248 4.302 4.550 0.000 0.000 0.286 79 Y C 2.728 178.646 175.900 0.030 0.000 1.155 79 Y CA 1.983 60.072 58.100 -0.018 0.000 1.164 79 Y CB -0.865 37.536 38.460 -0.098 0.000 0.978 79 Y HN 0.410 nan 8.280 nan 0.000 0.513 80 T N -2.227 112.365 114.554 0.063 0.000 2.915 80 T HA -0.150 4.200 4.350 0.000 0.000 0.269 80 T C 1.567 176.345 174.700 0.131 0.000 1.071 80 T CA 1.597 63.739 62.100 0.070 0.000 1.132 80 T CB -0.314 68.670 68.868 0.194 0.000 0.878 80 T HN 0.387 nan 8.240 nan 0.000 0.479 81 K N 1.436 121.895 120.400 0.099 0.000 2.365 81 K HA 0.124 4.444 4.320 0.000 0.000 0.197 81 K C 1.581 178.205 176.600 0.039 0.000 1.042 81 K CA 0.978 57.358 56.287 0.154 0.000 0.987 81 K CB 0.286 32.824 32.500 0.063 0.000 0.779 81 K HN 0.554 nan 8.250 nan 0.000 0.484 82 S N -1.311 114.343 115.700 -0.077 0.000 3.073 82 S HA 0.365 4.835 4.470 0.000 0.000 0.252 82 S C 1.162 175.646 174.600 -0.193 0.000 0.953 82 S CA -0.213 57.930 58.200 -0.094 0.000 1.105 82 S CB 0.880 64.055 63.200 -0.041 0.000 1.070 82 S HN 0.151 nan 8.310 nan 0.000 0.574 83 A N 2.762 125.353 122.820 -0.382 0.000 1.902 83 A HA -0.047 4.273 4.320 0.000 0.000 0.217 83 A C 2.412 179.900 177.584 -0.159 0.000 1.181 83 A CA 2.034 53.741 52.037 -0.550 0.000 0.623 83 A CB -1.237 17.304 19.000 -0.766 0.000 0.818 83 A HN 1.095 nan 8.150 nan 0.000 0.443 84 S N -0.170 115.467 115.700 -0.105 0.000 2.402 84 S HA -0.178 4.292 4.470 0.000 0.000 0.229 84 S C 1.777 176.375 174.600 -0.003 0.000 1.021 84 S CA 1.508 59.693 58.200 -0.026 0.000 0.974 84 S CB -0.257 62.925 63.200 -0.029 0.000 0.800 84 S HN 0.608 nan 8.310 nan 0.000 0.484 85 E N 1.943 122.128 120.200 -0.025 0.000 2.028 85 E HA 0.011 4.361 4.350 0.000 0.000 0.190 85 E C 1.808 178.399 176.600 -0.014 0.000 0.984 85 E CA 1.325 57.710 56.400 -0.026 0.000 0.800 85 E CB -0.672 29.004 29.700 -0.040 0.000 0.758 85 E HN 0.624 nan 8.360 nan 0.000 0.448 86 I N 0.936 121.520 120.570 0.024 0.000 2.127 86 I HA -0.304 3.866 4.170 0.000 0.000 0.241 86 I C 1.986 178.219 176.117 0.193 0.000 1.075 86 I CA 1.333 62.703 61.300 0.116 0.000 1.334 86 I CB -0.442 37.708 38.000 0.250 0.000 1.040 86 I HN 0.170 nan 8.210 nan 0.000 0.405 87 N N 1.055 119.889 118.700 0.224 0.000 2.142 87 N HA -0.111 4.629 4.740 0.000 0.000 0.186 87 N C 1.902 177.510 175.510 0.163 0.000 1.023 87 N CA 1.528 54.723 53.050 0.242 0.000 0.852 87 N CB -0.815 37.822 38.487 0.250 0.000 0.998 87 N HN 0.435 nan 8.380 nan 0.000 0.424 88 G N 1.616 110.478 108.800 0.103 0.000 2.446 88 G HA2 -0.264 3.697 3.960 0.000 0.000 0.217 88 G HA3 -0.264 3.697 3.960 0.000 0.000 0.217 88 G C 1.591 176.527 174.900 0.060 0.000 1.168 88 G CA 0.773 45.916 45.100 0.071 0.000 0.771 88 G HN 0.316 nan 8.290 nan 0.000 0.551 89 K N -0.228 120.184 120.400 0.020 0.000 2.097 89 K HA 0.115 4.435 4.320 0.000 0.000 0.205 89 K C 2.551 179.278 176.600 0.212 0.000 1.050 89 K CA 0.540 56.822 56.287 -0.008 0.000 0.938 89 K CB -0.235 32.038 32.500 -0.378 0.000 0.718 89 K HN 0.277 nan 8.250 nan 0.000 0.442 90 L N 0.512 121.889 121.223 0.256 0.000 2.056 90 L HA -0.172 4.168 4.340 0.000 0.000 0.207 90 L C 2.532 179.475 176.870 0.121 0.000 1.078 90 L CA 1.256 56.266 54.840 0.283 0.000 0.749 90 L CB -0.301 41.918 42.059 0.265 0.000 0.901 90 L HN 0.141 nan 8.230 nan 0.000 0.433 91 R N -0.407 120.170 120.500 0.128 0.000 2.081 91 R HA -0.215 4.125 4.340 0.000 0.000 0.235 91 R C 2.269 178.544 176.300 -0.042 0.000 1.131 91 R CA 1.504 57.652 56.100 0.080 0.000 0.960 91 R CB -0.349 30.040 30.300 0.148 0.000 0.856 91 R HN 0.419 nan 8.270 nan 0.000 0.436 92 Q N 0.507 120.317 119.800 0.016 0.000 2.226 92 Q HA -0.109 4.231 4.340 0.000 0.000 0.204 92 Q C 0.715 176.698 176.000 -0.028 0.000 0.975 92 Q CA 1.266 57.074 55.803 0.007 0.000 0.866 92 Q CB 0.219 28.981 28.738 0.039 0.000 0.915 92 Q HN 0.312 nan 8.270 nan 0.000 0.440 93 N N 0.042 118.723 118.700 -0.031 0.000 2.200 93 N HA 0.068 4.808 4.740 0.000 0.000 0.224 93 N C -0.880 174.503 175.510 -0.211 0.000 1.179 93 N CA 0.045 53.064 53.050 -0.051 0.000 0.877 93 N CB 0.784 39.323 38.487 0.086 0.000 1.072 93 N HN 0.147 nan 8.380 nan 0.000 0.519 94 K N 0.341 120.442 120.400 -0.498 0.000 3.156 94 K HA -0.236 4.084 4.320 0.000 0.000 0.266 94 K C 0.797 177.120 176.600 -0.461 0.000 0.966 94 K CA 0.565 56.200 56.287 -1.087 0.000 0.719 94 K CB -1.822 30.286 32.500 -0.654 0.000 1.333 94 K HN 0.485 nan 8.250 nan 0.000 0.468 95 G N -1.301 107.398 108.800 -0.168 0.000 2.205 95 G HA2 -0.326 3.634 3.960 0.000 0.000 0.261 95 G HA3 -0.326 3.634 3.960 0.000 0.000 0.261 95 G C 0.207 175.080 174.900 -0.045 0.000 0.980 95 G CA 0.088 45.255 45.100 0.113 0.000 0.632 95 G HN 0.273 nan 8.290 nan 0.000 0.533 96 V N 2.542 122.377 119.914 -0.131 0.000 2.405 96 V HA 0.421 4.541 4.120 0.000 0.000 0.264 96 V C 1.653 177.466 176.094 -0.467 0.000 1.048 96 V CA 0.412 62.586 62.300 -0.209 0.000 0.966 96 V CB 0.940 32.675 31.823 -0.146 0.000 1.015 96 V HN 0.565 nan 8.190 nan 0.000 0.477 97 I N 0.911 121.136 120.570 -0.575 0.000 3.956 97 I HA 0.222 4.392 4.170 0.000 0.000 0.333 97 I C 1.435 177.146 176.117 -0.678 0.000 1.302 97 I CA 0.204 60.822 61.300 -1.137 0.000 1.122 97 I CB -0.149 37.448 38.000 -0.672 0.000 1.013 97 I HN 0.431 nan 8.210 nan 0.000 0.405 98 N N 2.699 121.189 118.700 -0.350 0.000 2.149 98 N HA -0.103 4.637 4.740 0.000 0.000 0.188 98 N C 1.892 177.355 175.510 -0.078 0.000 1.019 98 N CA 1.829 54.784 53.050 -0.158 0.000 0.857 98 N CB -0.457 37.968 38.487 -0.103 0.000 0.997 98 N HN 0.587 nan 8.380 nan 0.000 0.426 99 G N -1.155 107.606 108.800 -0.065 0.000 2.985 99 G HA2 0.033 3.993 3.960 0.000 0.000 0.209 99 G HA3 0.033 3.993 3.960 0.000 0.000 0.209 99 G C -0.033 175.018 174.900 0.252 0.000 1.165 99 G CA -0.302 44.845 45.100 0.078 0.000 0.776 99 G HN 0.024 nan 8.290 nan 0.000 0.541 100 F N 1.084 121.047 119.950 0.022 0.000 2.450 100 F HA 0.345 4.872 4.527 0.000 0.000 0.339 100 F C -1.592 174.225 175.800 0.028 0.000 1.146 100 F CA -3.493 54.525 58.000 0.030 0.000 1.267 100 F CB 0.035 39.060 39.000 0.042 0.000 1.178 100 F HN -0.128 nan 8.300 nan 0.000 0.585 101 P HA -0.060 nan 4.420 nan 0.000 0.266 101 P C 0.822 178.200 177.300 0.130 0.000 1.186 101 P CA 0.397 63.569 63.100 0.120 0.000 0.767 101 P CB 0.457 32.196 31.700 0.065 0.000 0.820 102 S N 2.793 118.547 115.700 0.090 0.000 2.383 102 S HA -0.196 4.274 4.470 0.000 0.000 0.229 102 S C 1.615 176.263 174.600 0.080 0.000 1.030 102 S CA 1.725 59.972 58.200 0.079 0.000 1.002 102 S CB -0.925 62.307 63.200 0.054 0.000 0.829 102 S HN 0.620 nan 8.310 nan 0.000 0.467 103 N N 1.473 120.216 118.700 0.071 0.000 2.244 103 N HA -0.093 4.648 4.740 0.000 0.000 0.183 103 N C 1.784 177.347 175.510 0.088 0.000 1.016 103 N CA 1.240 54.329 53.050 0.066 0.000 0.866 103 N CB -0.855 37.661 38.487 0.047 0.000 0.980 103 N HN 0.489 nan 8.380 nan 0.000 0.430 104 L N 0.910 122.201 121.223 0.113 0.000 2.131 104 L HA 0.222 4.562 4.340 0.000 0.000 0.206 104 L C 2.256 179.268 176.870 0.237 0.000 1.087 104 L CA 0.804 55.737 54.840 0.156 0.000 0.767 104 L CB -0.433 41.699 42.059 0.121 0.000 0.917 104 L HN 0.050 nan 8.230 nan 0.000 0.441 105 I N -0.302 120.405 120.570 0.228 0.000 2.163 105 I HA -0.346 3.825 4.170 0.000 0.000 0.243 105 I C 2.509 178.705 176.117 0.132 0.000 1.085 105 I CA 1.694 63.101 61.300 0.178 0.000 1.347 105 I CB -0.416 37.651 38.000 0.111 0.000 1.044 105 I HN 0.293 nan 8.210 nan 0.000 0.408 106 K N 0.863 121.327 120.400 0.106 0.000 2.097 106 K HA -0.263 4.057 4.320 0.000 0.000 0.206 106 K C 2.240 178.893 176.600 0.089 0.000 1.049 106 K CA 1.532 57.868 56.287 0.081 0.000 0.933 106 K CB -0.083 32.455 32.500 0.062 0.000 0.717 106 K HN 0.298 nan 8.250 nan 0.000 0.442 107 Q N 0.183 120.047 119.800 0.107 0.000 2.079 107 Q HA -0.118 4.222 4.340 0.000 0.000 0.200 107 Q C 1.910 177.990 176.000 0.133 0.000 0.974 107 Q CA 1.454 57.319 55.803 0.103 0.000 0.840 107 Q CB 0.145 28.948 28.738 0.108 0.000 0.898 107 Q HN 0.195 nan 8.270 nan 0.000 0.430 108 V N 1.399 121.432 119.914 0.199 0.000 2.343 108 V HA -0.257 3.863 4.120 0.000 0.000 0.247 108 V C 1.985 178.209 176.094 0.215 0.000 1.051 108 V CA 2.191 64.656 62.300 0.275 0.000 1.036 108 V CB -0.524 31.494 31.823 0.325 0.000 0.654 108 V HN 0.417 nan 8.190 nan 0.000 0.451 109 E N -0.168 120.119 120.200 0.144 0.000 2.110 109 E HA -0.180 4.170 4.350 0.000 0.000 0.193 109 E C 2.216 178.869 176.600 0.089 0.000 0.988 109 E CA 1.113 57.576 56.400 0.104 0.000 0.804 109 E CB -0.160 29.583 29.700 0.071 0.000 0.745 109 E HN 0.512 nan 8.360 nan 0.000 0.458 110 L N 0.539 121.805 121.223 0.072 0.000 2.109 110 L HA -0.156 4.184 4.340 0.000 0.000 0.207 110 L C 2.375 179.253 176.870 0.014 0.000 1.086 110 L CA 0.684 55.545 54.840 0.035 0.000 0.760 110 L CB -0.225 41.848 42.059 0.022 0.000 0.910 110 L HN 0.164 nan 8.230 nan 0.000 0.437 111 L N -0.572 120.669 121.223 0.030 0.000 2.027 111 L HA -0.213 4.127 4.340 0.000 0.000 0.206 111 L C 2.235 179.203 176.870 0.162 0.000 1.074 111 L CA 1.082 55.906 54.840 -0.027 0.000 0.745 111 L CB -0.615 41.347 42.059 -0.161 0.000 0.898 111 L HN 0.268 nan 8.230 nan 0.000 0.433 112 D N 0.121 120.688 120.400 0.278 0.000 2.097 112 D HA -0.208 4.432 4.640 0.000 0.000 0.195 112 D C 2.099 178.537 176.300 0.231 0.000 0.989 112 D CA 1.177 55.372 54.000 0.325 0.000 0.827 112 D CB -0.109 40.815 40.800 0.206 0.000 0.966 112 D HN 0.169 nan 8.370 nan 0.000 0.456 113 K N 0.712 121.184 120.400 0.119 0.000 2.147 113 K HA -0.121 4.199 4.320 0.000 0.000 0.205 113 K C 2.077 178.685 176.600 0.013 0.000 1.049 113 K CA 1.249 57.573 56.287 0.062 0.000 0.936 113 K CB 0.038 32.558 32.500 0.033 0.000 0.722 113 K HN 0.139 nan 8.250 nan 0.000 0.446 114 S N -0.054 115.609 115.700 -0.061 0.000 2.399 114 S HA -0.138 4.332 4.470 0.000 0.000 0.231 114 S C 1.641 176.066 174.600 -0.293 0.000 1.022 114 S CA 0.841 58.910 58.200 -0.219 0.000 0.983 114 S CB -0.564 62.426 63.200 -0.350 0.000 0.803 114 S HN 0.262 nan 8.310 nan 0.000 0.480 115 F N 2.703 122.611 119.950 -0.070 0.000 2.699 115 F HA 0.193 4.720 4.527 0.000 0.000 0.298 115 F C 2.056 177.819 175.800 -0.061 0.000 1.154 115 F CA 0.153 58.108 58.000 -0.076 0.000 1.457 115 F CB -0.586 38.397 39.000 -0.028 0.000 1.106 115 F HN 0.215 nan 8.300 nan 0.000 0.585 116 N N 0.491 119.240 118.700 0.082 0.000 2.309 116 N HA -0.114 4.626 4.740 0.000 0.000 0.182 116 N C 1.415 176.926 175.510 0.002 0.000 1.018 116 N CA 1.016 54.091 53.050 0.043 0.000 0.876 116 N CB -0.170 38.335 38.487 0.030 0.000 0.972 116 N HN 0.360 nan 8.380 nan 0.000 0.434 117 K N -0.412 119.952 120.400 -0.059 0.000 2.361 117 K HA 0.258 4.578 4.320 0.000 0.000 0.194 117 K C 0.249 176.742 176.600 -0.177 0.000 1.032 117 K CA 0.254 56.493 56.287 -0.080 0.000 1.048 117 K CB 0.538 32.985 32.500 -0.089 0.000 0.842 117 K HN 0.083 nan 8.250 nan 0.000 0.526 118 M N 2.554 121.983 119.600 -0.285 0.000 2.060 118 M HA 0.255 4.735 4.480 0.000 0.000 0.342 118 M C -0.924 175.347 176.300 -0.048 0.000 1.031 118 M CA -0.298 54.703 55.300 -0.499 0.000 0.981 118 M CB 1.040 33.165 32.600 -0.792 0.000 1.376 118 M HN -0.199 nan 8.290 nan 0.000 0.397 119 K N 1.203 121.644 120.400 0.068 0.000 2.385 119 K HA 0.499 4.819 4.320 0.000 0.000 0.248 119 K C -0.444 176.288 176.600 0.220 0.000 0.955 119 K CA -0.710 55.667 56.287 0.151 0.000 0.816 119 K CB 2.465 35.038 32.500 0.121 0.000 1.250 119 K HN 0.381 nan 8.250 nan 0.000 0.434 120 T N 2.167 116.868 114.554 0.245 0.000 2.856 120 T HA 0.231 4.581 4.350 0.000 0.000 0.292 120 T C -1.684 173.172 174.700 0.260 0.000 0.980 120 T CA -1.689 60.606 62.100 0.324 0.000 1.091 120 T CB 0.535 69.624 68.868 0.368 0.000 0.936 120 T HN 0.270 nan 8.240 nan 0.000 0.503 121 P HA 0.149 nan 4.420 nan 0.000 0.249 121 P C -0.184 177.233 177.300 0.195 0.000 1.229 121 P CA 0.327 63.550 63.100 0.206 0.000 0.788 121 P CB 0.106 31.914 31.700 0.181 0.000 1.072 122 E N -1.545 118.794 120.200 0.230 0.000 2.430 122 E HA 0.334 4.685 4.350 0.000 0.000 0.279 122 E C -1.000 175.655 176.600 0.091 0.000 1.003 122 E CA -1.128 55.348 56.400 0.128 0.000 0.801 122 E CB 0.106 29.876 29.700 0.117 0.000 1.313 122 E HN -0.329 nan 8.360 nan 0.000 0.459 123 N N 0.916 119.598 118.700 -0.030 0.000 2.411 123 N HA 0.199 4.939 4.740 0.000 0.000 0.261 123 N C -0.810 174.723 175.510 0.037 0.000 1.248 123 N CA 0.393 53.383 53.050 -0.099 0.000 0.885 123 N CB 0.279 38.422 38.487 -0.575 0.000 1.062 123 N HN 0.530 nan 8.380 nan 0.000 0.471 124 I N 1.525 122.235 120.570 0.232 0.000 2.769 124 I HA 0.358 4.528 4.170 0.000 0.000 0.298 124 I C -1.154 175.069 176.117 0.176 0.000 1.128 124 I CA -0.940 60.445 61.300 0.143 0.000 1.031 124 I CB 1.707 39.763 38.000 0.094 0.000 1.235 124 I HN 0.257 nan 8.210 nan 0.000 0.423 125 M N 6.908 126.549 119.600 0.067 0.000 2.180 125 M HA 0.554 5.034 4.480 0.000 0.000 0.350 125 M C -1.491 174.775 176.300 -0.056 0.000 1.125 125 M CA -0.049 55.208 55.300 -0.071 0.000 1.031 125 M CB 1.138 33.658 32.600 -0.132 0.000 1.623 125 M HN 0.347 nan 8.290 nan 0.000 0.451 126 L N 3.836 124.983 121.223 -0.127 0.000 2.319 126 L HA 0.681 5.021 4.340 0.000 0.000 0.267 126 L C -1.288 175.452 176.870 -0.217 0.000 1.011 126 L CA -0.743 54.113 54.840 0.027 0.000 0.818 126 L CB 1.771 43.933 42.059 0.172 0.000 1.316 126 L HN 0.540 nan 8.230 nan 0.000 0.432 127 F N 0.649 120.693 119.950 0.157 0.000 2.551 127 F HA 0.641 5.168 4.527 0.000 0.000 0.316 127 F C -0.044 175.715 175.800 -0.069 0.000 1.089 127 F CA -0.606 57.422 58.000 0.046 0.000 0.915 127 F CB 2.050 41.152 39.000 0.170 0.000 1.186 127 F HN 0.262 nan 8.300 nan 0.000 0.456 128 R N 0.878 121.247 120.500 -0.219 0.000 2.604 128 R HA 0.648 4.988 4.340 0.000 0.000 0.281 128 R C -0.856 174.891 176.300 -0.921 0.000 1.020 128 R CA -0.817 54.955 56.100 -0.548 0.000 0.899 128 R CB 2.148 32.334 30.300 -0.190 0.000 1.205 128 R HN 0.888 nan 8.270 nan 0.000 0.450 129 G N 2.098 110.104 108.800 -1.324 0.000 2.371 129 G HA2 0.428 4.388 3.960 0.000 0.000 0.326 129 G HA3 0.428 4.388 3.960 0.000 0.000 0.326 129 G C -1.009 173.652 174.900 -0.399 0.000 1.127 129 G CA -0.236 44.398 45.100 -0.777 0.000 0.885 129 G HN 0.533 nan 8.290 nan 0.000 0.477 130 D N 0.527 120.744 120.400 -0.304 0.000 2.645 130 D HA 0.265 4.905 4.640 0.000 0.000 0.228 130 D C -0.879 175.364 176.300 -0.095 0.000 1.148 130 D CA -0.415 53.440 54.000 -0.242 0.000 0.860 130 D CB 2.848 43.347 40.800 -0.502 0.000 1.548 130 D HN 0.253 nan 8.370 nan 0.000 0.460 131 D N 0.469 120.858 120.400 -0.019 0.000 2.387 131 D HA 0.195 4.835 4.640 0.000 0.000 0.251 131 D C -1.433 174.917 176.300 0.083 0.000 1.141 131 D CA -1.456 52.565 54.000 0.034 0.000 0.987 131 D CB 0.953 41.780 40.800 0.046 0.000 1.116 131 D HN -0.044 nan 8.370 nan 0.000 0.491 132 P HA -0.114 nan 4.420 nan 0.000 0.218 132 P C 0.858 178.261 177.300 0.172 0.000 1.148 132 P CA 1.381 64.562 63.100 0.135 0.000 0.822 132 P CB 0.128 31.920 31.700 0.153 0.000 0.784 133 A N -1.542 121.375 122.820 0.161 0.000 2.121 133 A HA -0.204 4.116 4.320 0.000 0.000 0.218 133 A C 2.086 179.770 177.584 0.166 0.000 1.154 133 A CA 0.898 53.034 52.037 0.165 0.000 0.679 133 A CB -1.751 17.327 19.000 0.129 0.000 0.795 133 A HN 0.187 nan 8.150 nan 0.000 0.458 134 Y N 0.584 120.903 120.300 0.032 0.000 2.256 134 Y HA -0.152 4.398 4.550 0.000 0.000 0.288 134 Y C 1.606 177.481 175.900 -0.041 0.000 1.155 134 Y CA 1.841 59.934 58.100 -0.012 0.000 1.203 134 Y CB -0.216 38.205 38.460 -0.064 0.000 0.980 134 Y HN 0.249 nan 8.280 nan 0.000 0.530 135 L N -0.174 120.961 121.223 -0.148 0.000 2.492 135 L HA 0.253 4.593 4.340 0.000 0.000 0.223 135 L C 0.952 177.974 176.870 0.254 0.000 1.132 135 L CA 0.455 55.175 54.840 -0.200 0.000 0.850 135 L CB -0.648 41.039 42.059 -0.621 0.000 0.966 135 L HN 0.409 nan 8.230 nan 0.000 0.454 136 G N -1.123 107.839 108.800 0.269 0.000 2.334 136 G HA2 -0.116 3.844 3.960 0.000 0.000 0.566 136 G HA3 -0.116 3.844 3.960 0.000 0.000 0.566 136 G C 0.454 175.517 174.900 0.272 0.000 1.413 136 G CA -0.214 45.066 45.100 0.299 0.000 0.993 136 G HN 0.001 nan 8.290 nan 0.000 0.642 137 T N -1.368 113.280 114.554 0.157 0.000 2.737 137 T HA -0.198 4.152 4.350 0.000 0.000 0.269 137 T C 2.015 176.761 174.700 0.075 0.000 1.040 137 T CA 2.322 64.484 62.100 0.103 0.000 1.142 137 T CB -0.338 68.565 68.868 0.058 0.000 0.861 137 T HN 0.999 nan 8.240 nan 0.000 0.456 138 E N 1.039 121.254 120.200 0.025 0.000 2.204 138 E HA -0.124 4.226 4.350 0.000 0.000 0.195 138 E C 1.583 178.052 176.600 -0.218 0.000 0.990 138 E CA 0.952 57.264 56.400 -0.146 0.000 0.821 138 E CB -0.690 28.834 29.700 -0.293 0.000 0.750 138 E HN 0.650 nan 8.360 nan 0.000 0.477 139 F N 1.343 121.326 119.950 0.055 0.000 2.743 139 F HA 0.087 4.614 4.527 0.000 0.000 0.297 139 F C 2.627 178.465 175.800 0.063 0.000 1.131 139 F CA 0.488 58.529 58.000 0.068 0.000 1.426 139 F CB -0.092 38.967 39.000 0.098 0.000 1.116 139 F HN 0.021 nan 8.300 nan 0.000 0.583 140 Q N 1.192 121.112 119.800 0.201 0.000 2.096 140 Q HA -0.225 4.115 4.340 0.000 0.000 0.208 140 Q C 1.142 177.203 176.000 0.102 0.000 0.993 140 Q CA 2.165 58.051 55.803 0.138 0.000 0.862 140 Q CB -0.211 28.585 28.738 0.098 0.000 0.915 140 Q HN 0.206 nan 8.270 nan 0.000 0.416 141 N N -1.355 117.388 118.700 0.073 0.000 2.204 141 N HA 0.075 4.815 4.740 0.000 0.000 0.219 141 N C 0.110 175.648 175.510 0.047 0.000 1.151 141 N CA 0.887 53.968 53.050 0.052 0.000 0.867 141 N CB 1.221 39.727 38.487 0.031 0.000 1.043 141 N HN 0.502 nan 8.380 nan 0.000 0.516 142 T N -3.186 111.407 114.554 0.065 0.000 2.958 142 T HA 0.128 4.478 4.350 0.000 0.000 0.256 142 T C 1.587 176.359 174.700 0.120 0.000 0.983 142 T CA -0.186 61.947 62.100 0.055 0.000 0.924 142 T CB 0.003 68.858 68.868 -0.021 0.000 1.136 142 T HN -0.058 nan 8.240 nan 0.000 0.506 143 L N 0.953 122.293 121.223 0.194 0.000 2.093 143 L HA 0.465 4.805 4.340 0.000 0.000 0.208 143 L C 0.337 177.295 176.870 0.146 0.000 1.085 143 L CA 1.378 56.365 54.840 0.244 0.000 0.755 143 L CB -0.297 41.923 42.059 0.268 0.000 0.904 143 L HN 0.322 nan 8.230 nan 0.000 0.435 144 L N 0.705 121.991 121.223 0.104 0.000 2.307 144 L HA 0.312 4.652 4.340 0.000 0.000 0.284 144 L C -0.002 176.899 176.870 0.053 0.000 1.023 144 L CA -0.725 54.155 54.840 0.068 0.000 0.810 144 L CB 1.010 43.103 42.059 0.056 0.000 1.231 144 L HN 0.071 nan 8.230 nan 0.000 0.423 145 N N 0.713 119.438 118.700 0.042 0.000 2.326 145 N HA 0.055 4.795 4.740 0.000 0.000 0.239 145 N C 0.991 176.516 175.510 0.025 0.000 1.301 145 N CA -0.080 52.989 53.050 0.031 0.000 0.909 145 N CB 0.953 39.454 38.487 0.025 0.000 1.156 145 N HN 0.524 nan 8.380 nan 0.000 0.462 146 S N 0.567 116.279 115.700 0.020 0.000 2.383 146 S HA -0.198 4.272 4.470 0.000 0.000 0.229 146 S C 1.395 176.003 174.600 0.013 0.000 1.030 146 S CA 1.612 59.822 58.200 0.016 0.000 1.002 146 S CB -0.362 62.846 63.200 0.013 0.000 0.829 146 S HN 0.759 nan 8.310 nan 0.000 0.467 147 N N 0.604 119.311 118.700 0.012 0.000 2.457 147 N HA 0.164 4.904 4.740 0.000 0.000 0.180 147 N C 1.086 176.600 175.510 0.007 0.000 1.050 147 N CA 1.110 54.164 53.050 0.008 0.000 0.906 147 N CB -0.273 38.218 38.487 0.006 0.000 0.968 147 N HN 0.389 nan 8.380 nan 0.000 0.445 148 G N -1.287 107.519 108.800 0.010 0.000 2.192 148 G HA2 -0.230 3.730 3.960 0.000 0.000 0.193 148 G HA3 -0.230 3.730 3.960 0.000 0.000 0.193 148 G C 0.123 175.026 174.900 0.004 0.000 0.999 148 G CA 0.148 45.253 45.100 0.009 0.000 0.659 148 G HN 0.730 nan 8.290 nan 0.000 0.503 149 T N -0.041 114.514 114.554 0.002 0.000 2.874 149 T HA 0.690 5.040 4.350 0.000 0.000 0.281 149 T C 0.649 175.349 174.700 -0.000 0.000 0.994 149 T CA -0.830 61.264 62.100 -0.008 0.000 1.015 149 T CB 1.774 70.634 68.868 -0.013 0.000 1.028 149 T HN 0.293 nan 8.240 nan 0.000 0.523 150 I N 3.024 123.582 120.570 -0.021 0.000 2.517 150 I HA 0.078 4.249 4.170 0.000 0.000 0.285 150 I C 1.095 177.226 176.117 0.024 0.000 1.106 150 I CA -0.467 60.831 61.300 -0.003 0.000 1.402 150 I CB -0.577 37.377 38.000 -0.077 0.000 1.399 150 I HN 0.784 nan 8.210 nan 0.000 0.535 151 N N 6.508 125.252 118.700 0.073 0.000 2.447 151 N HA -0.077 4.663 4.740 0.000 0.000 0.263 151 N C 0.989 176.583 175.510 0.139 0.000 1.226 151 N CA 0.216 53.321 53.050 0.091 0.000 0.906 151 N CB 0.924 39.469 38.487 0.098 0.000 1.060 151 N HN 0.515 nan 8.380 nan 0.000 0.468 152 K N 2.784 123.258 120.400 0.123 0.000 2.155 152 K HA -0.057 4.263 4.320 0.000 0.000 0.203 152 K C 1.076 177.806 176.600 0.216 0.000 1.052 152 K CA 1.123 57.520 56.287 0.183 0.000 0.948 152 K CB 0.021 32.595 32.500 0.123 0.000 0.728 152 K HN 0.549 nan 8.250 nan 0.000 0.448 153 T N 0.957 115.596 114.554 0.143 0.000 2.737 153 T HA -0.068 4.282 4.350 0.000 0.000 0.265 153 T C 1.863 176.648 174.700 0.142 0.000 1.038 153 T CA 1.350 63.517 62.100 0.111 0.000 1.144 153 T CB -0.210 68.697 68.868 0.064 0.000 0.866 153 T HN 0.362 nan 8.240 nan 0.000 0.434 154 A N 1.162 124.090 122.820 0.180 0.000 1.940 154 A HA -0.080 4.240 4.320 0.000 0.000 0.219 154 A C 1.992 179.827 177.584 0.419 0.000 1.176 154 A CA 1.436 53.641 52.037 0.280 0.000 0.631 154 A CB -0.957 18.221 19.000 0.298 0.000 0.814 154 A HN 0.488 nan 8.150 nan 0.000 0.446 155 F N 1.026 121.081 119.950 0.175 0.000 2.134 155 F HA -0.128 4.399 4.527 0.000 0.000 0.299 155 F C 2.154 178.025 175.800 0.119 0.000 1.097 155 F CA 1.991 60.066 58.000 0.125 0.000 1.264 155 F CB -0.189 38.855 39.000 0.073 0.000 1.001 155 F HN 0.226 nan 8.300 nan 0.000 0.479 156 E N 0.430 120.612 120.200 -0.030 0.000 2.106 156 E HA -0.219 4.131 4.350 0.000 0.000 0.192 156 E C 2.126 178.678 176.600 -0.081 0.000 0.984 156 E CA 1.132 57.441 56.400 -0.153 0.000 0.806 156 E CB -0.398 29.286 29.700 -0.026 0.000 0.750 156 E HN 0.315 nan 8.360 nan 0.000 0.458 157 K N 1.170 121.601 120.400 0.051 0.000 2.097 157 K HA -0.036 4.284 4.320 0.000 0.000 0.205 157 K C 1.887 178.594 176.600 0.180 0.000 1.050 157 K CA 1.315 57.663 56.287 0.101 0.000 0.938 157 K CB -0.310 32.255 32.500 0.108 0.000 0.718 157 K HN 0.056 nan 8.250 nan 0.000 0.442 158 A N 0.792 123.754 122.820 0.237 0.000 1.898 158 A HA -0.139 4.181 4.320 0.000 0.000 0.216 158 A C 1.899 179.496 177.584 0.022 0.000 1.181 158 A CA 1.709 53.812 52.037 0.110 0.000 0.620 158 A CB -0.391 18.572 19.000 -0.061 0.000 0.819 158 A HN 0.351 nan 8.150 nan 0.000 0.442 159 K N -0.176 120.125 120.400 -0.164 0.000 2.097 159 K HA 0.002 4.322 4.320 0.000 0.000 0.205 159 K C 2.238 178.766 176.600 -0.119 0.000 1.050 159 K CA 1.038 57.215 56.287 -0.183 0.000 0.938 159 K CB -0.303 31.981 32.500 -0.360 0.000 0.718 159 K HN 0.421 nan 8.250 nan 0.000 0.442 160 A N 1.733 124.480 122.820 -0.121 0.000 1.972 160 A HA -0.201 4.120 4.320 0.000 0.000 0.219 160 A C 2.036 179.531 177.584 -0.147 0.000 1.169 160 A CA 1.578 53.551 52.037 -0.107 0.000 0.635 160 A CB -0.282 18.668 19.000 -0.084 0.000 0.810 160 A HN 0.213 nan 8.150 nan 0.000 0.446 161 K N -2.469 117.800 120.400 -0.218 0.000 2.167 161 K HA 0.028 4.349 4.320 0.000 0.000 0.203 161 K C 0.760 176.999 176.600 -0.602 0.000 1.052 161 K CA 1.218 57.219 56.287 -0.476 0.000 0.956 161 K CB -0.044 32.031 32.500 -0.708 0.000 0.735 161 K HN 0.425 nan 8.250 nan 0.000 0.451 162 F N -0.282 119.611 119.950 -0.096 0.000 2.784 162 F HA 0.211 4.738 4.527 0.000 0.000 0.316 162 F C 0.143 175.862 175.800 -0.136 0.000 1.026 162 F CA -0.784 57.143 58.000 -0.122 0.000 1.188 162 F CB 0.090 39.011 39.000 -0.132 0.000 0.999 162 F HN -0.133 nan 8.300 nan 0.000 0.605 163 L N 1.912 123.154 121.223 0.033 0.000 2.499 163 L HA 0.142 4.482 4.340 0.000 0.000 0.273 163 L C 0.916 177.751 176.870 -0.058 0.000 1.195 163 L CA 0.049 54.872 54.840 -0.028 0.000 0.882 163 L CB -0.244 41.789 42.059 -0.044 0.000 1.133 163 L HN 0.357 nan 8.230 nan 0.000 0.483 164 N N 2.047 120.678 118.700 -0.115 0.000 2.725 164 N HA -0.235 4.505 4.740 0.000 0.000 0.249 164 N C -1.040 174.434 175.510 -0.061 0.000 1.103 164 N CA 1.220 54.221 53.050 -0.083 0.000 0.707 164 N CB -0.566 37.960 38.487 0.066 0.000 1.043 164 N HN 0.739 nan 8.380 nan 0.000 0.553 165 K N -0.429 119.820 120.400 -0.253 0.000 2.400 165 K HA 0.390 4.710 4.320 0.000 0.000 0.246 165 K C -0.841 175.693 176.600 -0.111 0.000 0.995 165 K CA -0.895 55.356 56.287 -0.059 0.000 0.840 165 K CB 1.112 33.598 32.500 -0.023 0.000 1.293 165 K HN -0.044 nan 8.250 nan 0.000 0.445 166 D N 1.054 121.502 120.400 0.080 0.000 2.312 166 D HA 0.312 4.952 4.640 0.000 0.000 0.248 166 D C -0.597 175.624 176.300 -0.132 0.000 1.086 166 D CA -0.103 53.916 54.000 0.031 0.000 0.948 166 D CB 1.075 41.903 40.800 0.046 0.000 1.162 166 D HN 0.269 nan 8.370 nan 0.000 0.446 167 R N 1.296 121.599 120.500 -0.329 0.000 2.548 167 R HA 0.470 4.810 4.340 0.000 0.000 0.280 167 R C -1.888 174.073 176.300 -0.565 0.000 1.061 167 R CA -0.805 55.021 56.100 -0.457 0.000 0.915 167 R CB 0.956 30.877 30.300 -0.630 0.000 1.210 167 R HN 0.301 nan 8.270 nan 0.000 0.442 168 L N 2.962 123.934 121.223 -0.419 0.000 2.295 168 L HA 0.532 4.872 4.340 0.000 0.000 0.285 168 L C -0.969 175.611 176.870 -0.484 0.000 1.035 168 L CA -0.148 54.409 54.840 -0.472 0.000 0.806 168 L CB 1.554 43.286 42.059 -0.546 0.000 1.214 168 L HN 0.682 nan 8.230 nan 0.000 0.426 169 E N 3.131 123.102 120.200 -0.381 0.000 2.129 169 E HA 0.237 4.587 4.350 0.000 0.000 0.268 169 E C -0.498 175.921 176.600 -0.302 0.000 0.900 169 E CA -0.139 56.133 56.400 -0.214 0.000 0.755 169 E CB 0.770 30.504 29.700 0.057 0.000 1.117 169 E HN 0.553 nan 8.360 nan 0.000 0.410 170 Y N 2.279 122.518 120.300 -0.103 0.000 2.314 170 Y HA 0.176 4.726 4.550 0.000 0.000 0.293 170 Y C 1.532 177.400 175.900 -0.054 0.000 1.129 170 Y CA 1.206 59.251 58.100 -0.091 0.000 1.201 170 Y CB -0.190 38.255 38.460 -0.024 0.000 0.999 170 Y HN 0.567 nan 8.280 nan 0.000 0.541 171 G N -1.597 107.285 108.800 0.137 0.000 2.580 171 G HA2 0.225 4.185 3.960 0.000 0.000 0.278 171 G HA3 0.225 4.185 3.960 0.000 0.000 0.278 171 G C -1.133 173.751 174.900 -0.026 0.000 1.212 171 G CA -0.566 44.594 45.100 0.101 0.000 0.939 171 G HN 0.070 nan 8.290 nan 0.000 0.513 172 Y N -1.133 119.265 120.300 0.162 0.000 2.357 172 Y HA 0.327 4.877 4.550 0.000 0.000 0.340 172 Y C 0.881 176.840 175.900 0.099 0.000 1.260 172 Y CA 0.207 58.354 58.100 0.079 0.000 1.425 172 Y CB 0.743 39.196 38.460 -0.012 0.000 1.326 172 Y HN 0.127 nan 8.280 nan 0.000 0.580 173 I N 1.845 122.515 120.570 0.167 0.000 2.359 173 I HA 0.212 4.382 4.170 0.000 0.000 0.284 173 I C -0.554 175.633 176.117 0.117 0.000 1.018 173 I CA -0.414 60.933 61.300 0.078 0.000 1.173 173 I CB 0.932 38.846 38.000 -0.142 0.000 1.326 173 I HN 0.490 nan 8.210 nan 0.000 0.462 174 S N 4.410 120.225 115.700 0.192 0.000 2.528 174 S HA 0.500 4.970 4.470 0.000 0.000 0.277 174 S C 0.348 175.041 174.600 0.154 0.000 1.297 174 S CA -0.546 57.777 58.200 0.205 0.000 1.052 174 S CB 0.955 64.301 63.200 0.243 0.000 0.917 174 S HN 0.788 nan 8.310 nan 0.000 0.492 175 T N -0.595 114.068 114.554 0.182 0.000 2.804 175 T HA 0.759 5.109 4.350 0.000 0.000 0.290 175 T C -0.490 174.389 174.700 0.299 0.000 1.099 175 T CA -0.851 61.382 62.100 0.223 0.000 1.011 175 T CB 1.746 70.736 68.868 0.204 0.000 1.291 175 T HN 0.431 nan 8.240 nan 0.000 0.523 176 S N -0.914 115.027 115.700 0.400 0.000 2.568 176 S HA 0.533 5.003 4.470 0.000 0.000 0.293 176 S C 0.798 175.665 174.600 0.445 0.000 1.089 176 S CA -1.015 57.425 58.200 0.400 0.000 0.945 176 S CB 1.068 64.525 63.200 0.428 0.000 1.077 176 S HN 0.713 nan 8.310 nan 0.000 0.485 177 L N 2.139 123.588 121.223 0.376 0.000 2.456 177 L HA 0.131 4.471 4.340 0.000 0.000 0.224 177 L C 0.584 177.701 176.870 0.411 0.000 1.148 177 L CA 0.918 55.990 54.840 0.387 0.000 0.825 177 L CB -0.268 41.924 42.059 0.222 0.000 0.937 177 L HN 0.536 nan 8.230 nan 0.000 0.450 178 M N -1.985 117.757 119.600 0.236 0.000 2.664 178 M HA 0.217 4.698 4.480 0.000 0.000 0.279 178 M C -0.580 175.492 176.300 -0.380 0.000 1.275 178 M CA -0.702 54.501 55.300 -0.163 0.000 0.829 178 M CB 1.775 34.307 32.600 -0.113 0.000 1.727 178 M HN -0.294 nan 8.290 nan 0.000 0.459 179 N N 2.043 120.260 118.700 -0.804 0.000 2.895 179 N HA 0.253 4.993 4.740 0.000 0.000 0.277 179 N C -1.018 174.332 175.510 -0.267 0.000 1.185 179 N CA -0.213 52.624 53.050 -0.356 0.000 1.106 179 N CB -0.305 37.934 38.487 -0.415 0.000 1.422 179 N HN 0.503 nan 8.380 nan 0.000 0.521 180 V N 0.729 120.388 119.914 -0.426 0.000 3.133 180 V HA 0.206 4.326 4.120 0.000 0.000 0.305 180 V C 1.611 177.400 176.094 -0.508 0.000 1.084 180 V CA 0.000 62.024 62.300 -0.461 0.000 1.089 180 V CB 0.735 32.293 31.823 -0.443 0.000 1.073 180 V HN 0.502 nan 8.190 nan 0.000 0.477 181 S N 1.774 117.286 115.700 -0.313 0.000 2.419 181 S HA -0.140 4.330 4.470 0.000 0.000 0.233 181 S C 1.927 176.388 174.600 -0.232 0.000 1.016 181 S CA 1.173 59.245 58.200 -0.214 0.000 0.974 181 S CB -0.940 62.177 63.200 -0.139 0.000 0.786 181 S HN 1.641 nan 8.310 nan 0.000 0.492 182 A N 1.710 124.331 122.820 -0.332 0.000 1.986 182 A HA 0.002 4.322 4.320 0.000 0.000 0.220 182 A C 1.625 179.114 177.584 -0.160 0.000 1.171 182 A CA 1.457 53.336 52.037 -0.264 0.000 0.640 182 A CB -1.025 17.800 19.000 -0.292 0.000 0.811 182 A HN 0.833 nan 8.150 nan 0.000 0.451 183 F N -2.336 117.591 119.950 -0.037 0.000 2.639 183 F HA 0.631 5.158 4.527 0.000 0.000 0.300 183 F C 1.863 177.639 175.800 -0.039 0.000 1.109 183 F CA -0.313 57.665 58.000 -0.037 0.000 1.335 183 F CB -0.722 38.258 39.000 -0.034 0.000 1.014 183 F HN 0.123 nan 8.300 nan 0.000 0.537 184 A N 1.329 124.180 122.820 0.053 0.000 1.917 184 A HA -0.082 4.238 4.320 0.000 0.000 0.219 184 A C 2.424 180.030 177.584 0.036 0.000 1.182 184 A CA 1.917 53.971 52.037 0.028 0.000 0.633 184 A CB -1.383 17.606 19.000 -0.018 0.000 0.819 184 A HN 0.523 nan 8.150 nan 0.000 0.448 185 G N -1.288 107.534 108.800 0.036 0.000 2.920 185 G HA2 0.108 4.069 3.960 0.000 0.000 0.208 185 G HA3 0.108 4.069 3.960 0.000 0.000 0.208 185 G C 0.750 175.672 174.900 0.036 0.000 1.159 185 G CA -0.422 44.695 45.100 0.028 0.000 0.784 185 G HN 0.373 nan 8.290 nan 0.000 0.535 186 R N 0.636 121.171 120.500 0.058 0.000 2.308 186 R HA 0.188 4.528 4.340 0.000 0.000 0.305 186 R C -1.690 174.615 176.300 0.009 0.000 1.053 186 R CA -1.614 54.508 56.100 0.036 0.000 0.957 186 R CB 1.661 31.989 30.300 0.046 0.000 1.022 186 R HN 0.047 nan 8.270 nan 0.000 0.461 187 P HA -0.007 nan 4.420 nan 0.000 0.233 187 P C 0.109 177.390 177.300 -0.031 0.000 1.167 187 P CA 0.991 64.087 63.100 -0.008 0.000 0.770 187 P CB 0.473 32.180 31.700 0.012 0.000 0.837 188 I N 0.795 121.328 120.570 -0.063 0.000 2.447 188 I HA 0.281 4.451 4.170 0.000 0.000 0.287 188 I C -0.198 175.811 176.117 -0.179 0.000 1.023 188 I CA -0.981 60.256 61.300 -0.106 0.000 1.083 188 I CB 2.145 40.079 38.000 -0.109 0.000 1.245 188 I HN -0.297 nan 8.210 nan 0.000 0.434 189 I N 5.158 125.634 120.570 -0.157 0.000 2.362 189 I HA 0.350 4.521 4.170 0.000 0.000 0.289 189 I C 0.107 176.074 176.117 -0.251 0.000 0.994 189 I CA -0.302 60.886 61.300 -0.187 0.000 1.158 189 I CB 1.468 39.439 38.000 -0.048 0.000 1.315 189 I HN 0.484 nan 8.210 nan 0.000 0.451 190 T N 6.731 121.045 114.554 -0.401 0.000 2.824 190 T HA 0.421 4.772 4.350 0.000 0.000 0.280 190 T C 0.094 174.392 174.700 -0.671 0.000 0.995 190 T CA -0.798 60.942 62.100 -0.599 0.000 1.009 190 T CB 1.476 69.805 68.868 -0.898 0.000 0.955 190 T HN 0.341 nan 8.240 nan 0.000 0.452 191 K N 2.674 122.657 120.400 -0.694 0.000 2.367 191 K HA 0.410 4.730 4.320 0.000 0.000 0.263 191 K C -1.188 174.984 176.600 -0.713 0.000 1.000 191 K CA -0.516 55.331 56.287 -0.733 0.000 0.891 191 K CB 0.994 33.159 32.500 -0.559 0.000 1.117 191 K HN 0.408 nan 8.250 nan 0.000 0.443 192 F N 2.326 122.021 119.950 -0.425 0.000 2.410 192 F HA 0.259 4.786 4.527 0.000 0.000 0.349 192 F C 0.640 176.237 175.800 -0.339 0.000 1.117 192 F CA -0.716 57.080 58.000 -0.339 0.000 1.104 192 F CB 1.030 39.857 39.000 -0.290 0.000 1.122 192 F HN 0.134 nan 8.300 nan 0.000 0.483 193 K N 3.390 123.661 120.400 -0.216 0.000 2.284 193 K HA 0.446 4.766 4.320 0.000 0.000 0.287 193 K C -0.950 175.554 176.600 -0.160 0.000 1.081 193 K CA -0.353 55.621 56.287 -0.522 0.000 0.910 193 K CB 0.996 32.869 32.500 -1.045 0.000 1.088 193 K HN 0.332 nan 8.250 nan 0.000 0.478 194 V N 2.931 122.894 119.914 0.083 0.000 2.370 194 V HA 0.357 4.477 4.120 0.000 0.000 0.283 194 V C 0.216 176.514 176.094 0.340 0.000 1.023 194 V CA -0.996 61.416 62.300 0.186 0.000 0.857 194 V CB 1.341 33.247 31.823 0.138 0.000 0.985 194 V HN 0.848 nan 8.190 nan 0.000 0.443 195 A N 4.469 127.457 122.820 0.279 0.000 2.351 195 A HA 0.448 4.768 4.320 0.000 0.000 0.257 195 A C 0.378 178.040 177.584 0.131 0.000 1.087 195 A CA -0.378 51.786 52.037 0.213 0.000 0.798 195 A CB 0.271 19.367 19.000 0.160 0.000 1.033 195 A HN 0.884 nan 8.150 nan 0.000 0.488 196 K N 0.559 121.002 120.400 0.072 0.000 2.527 196 K HA 0.217 4.537 4.320 0.000 0.000 0.278 196 K C 1.203 177.852 176.600 0.083 0.000 0.981 196 K CA 1.244 57.578 56.287 0.079 0.000 1.009 196 K CB -0.142 32.381 32.500 0.038 0.000 0.895 196 K HN 1.734 nan 8.250 nan 0.000 0.493 197 G N 1.891 110.750 108.800 0.099 0.000 2.234 197 G HA2 -0.276 3.685 3.960 0.000 0.000 0.260 197 G HA3 -0.276 3.685 3.960 0.000 0.000 0.260 197 G C 0.008 174.961 174.900 0.089 0.000 0.987 197 G CA 0.453 45.605 45.100 0.087 0.000 0.625 197 G HN 0.652 nan 8.290 nan 0.000 0.532 198 S N 0.666 116.426 115.700 0.101 0.000 2.585 198 S HA 0.416 4.886 4.470 0.000 0.000 0.273 198 S C 0.604 175.264 174.600 0.101 0.000 1.339 198 S CA -0.242 58.009 58.200 0.085 0.000 1.028 198 S CB 0.940 64.190 63.200 0.083 0.000 0.906 198 S HN 0.438 nan 8.310 nan 0.000 0.528 199 K N 1.783 122.220 120.400 0.063 0.000 2.412 199 K HA 0.424 4.744 4.320 0.000 0.000 0.284 199 K C -0.354 176.322 176.600 0.128 0.000 1.046 199 K CA 0.077 56.425 56.287 0.101 0.000 0.999 199 K CB 0.317 32.789 32.500 -0.047 0.000 0.941 199 K HN 0.639 nan 8.250 nan 0.000 0.474 200 A N 2.164 125.171 122.820 0.311 0.000 2.562 200 A HA 0.543 4.863 4.320 0.000 0.000 0.305 200 A C -0.831 176.936 177.584 0.305 0.000 1.059 200 A CA -0.600 51.640 52.037 0.340 0.000 0.835 200 A CB 1.321 20.479 19.000 0.262 0.000 1.299 200 A HN 0.696 nan 8.150 nan 0.000 0.392 201 G N 0.270 109.236 108.800 0.277 0.000 2.617 201 G HA2 0.528 4.489 3.960 0.000 0.000 0.306 201 G HA3 0.528 4.489 3.960 0.000 0.000 0.306 201 G C -1.178 173.930 174.900 0.348 0.000 1.360 201 G CA -0.549 44.624 45.100 0.122 0.000 0.983 201 G HN 0.985 nan 8.290 nan 0.000 0.496 202 Y N 4.166 124.731 120.300 0.442 0.000 2.620 202 Y HA 0.250 4.801 4.550 0.000 0.000 0.352 202 Y C 1.623 177.714 175.900 0.319 0.000 1.140 202 Y CA -0.752 57.557 58.100 0.348 0.000 1.529 202 Y CB 0.333 38.959 38.460 0.277 0.000 1.321 202 Y HN 0.513 nan 8.280 nan 0.000 0.501 203 I N -0.292 120.243 120.570 -0.058 0.000 3.793 203 I HA 0.102 4.273 4.170 0.000 0.000 0.315 203 I C 1.512 177.436 176.117 -0.322 0.000 1.275 203 I CA 0.371 61.614 61.300 -0.096 0.000 1.214 203 I CB 0.026 38.006 38.000 -0.033 0.000 1.018 203 I HN 0.379 nan 8.210 nan 0.000 0.439 204 D N 2.901 122.934 120.400 -0.612 0.000 2.157 204 D HA -0.175 4.466 4.640 0.000 0.000 0.191 204 D C -0.469 175.609 176.300 -0.371 0.000 1.004 204 D CA 2.284 55.969 54.000 -0.525 0.000 0.854 204 D CB -0.682 39.651 40.800 -0.779 0.000 0.936 204 D HN 0.309 nan 8.370 nan 0.000 0.446 205 P HA -0.086 nan 4.420 nan 0.000 0.219 205 P C 1.205 178.301 177.300 -0.340 0.000 1.146 205 P CA 1.119 63.977 63.100 -0.403 0.000 0.808 205 P CB -0.253 31.035 31.700 -0.688 0.000 0.779 206 I N -6.014 114.350 120.570 -0.344 0.000 4.018 206 I HA 0.254 4.424 4.170 0.000 0.000 0.337 206 I C 0.654 176.706 176.117 -0.108 0.000 1.327 206 I CA -0.349 60.847 61.300 -0.174 0.000 1.100 206 I CB -0.044 37.900 38.000 -0.094 0.000 1.025 206 I HN -0.248 nan 8.210 nan 0.000 0.396 207 S N 1.737 117.371 115.700 -0.110 0.000 2.568 207 S HA 0.356 4.826 4.470 0.000 0.000 0.282 207 S C 1.448 175.998 174.600 -0.083 0.000 1.338 207 S CA 0.372 58.547 58.200 -0.041 0.000 1.045 207 S CB 1.227 64.426 63.200 -0.002 0.000 0.873 207 S HN 0.513 nan 8.310 nan 0.000 0.516 208 A N 4.242 126.989 122.820 -0.122 0.000 2.206 208 A HA 0.291 4.611 4.320 0.000 0.000 0.211 208 A C 0.150 177.361 177.584 -0.622 0.000 1.158 208 A CA 0.438 52.254 52.037 -0.368 0.000 0.761 208 A CB -0.339 18.373 19.000 -0.480 0.000 0.801 208 A HN 0.683 nan 8.150 nan 0.000 0.473 209 F N -1.392 118.532 119.950 -0.044 0.000 2.546 209 F HA 0.651 5.178 4.527 0.000 0.000 0.320 209 F C 0.443 176.214 175.800 -0.048 0.000 1.076 209 F CA -0.773 57.203 58.000 -0.041 0.000 0.928 209 F CB 1.789 40.769 39.000 -0.034 0.000 1.189 209 F HN 0.039 nan 8.300 nan 0.000 0.465 210 A N 0.773 123.678 122.820 0.140 0.000 2.295 210 A HA 0.622 4.942 4.320 0.000 0.000 0.318 210 A C 0.822 178.428 177.584 0.037 0.000 1.134 210 A CA -0.001 52.066 52.037 0.050 0.000 0.827 210 A CB 0.416 19.428 19.000 0.020 0.000 1.136 210 A HN 1.607 nan 8.150 nan 0.000 0.493 211 G N -0.083 108.721 108.800 0.008 0.000 2.148 211 G HA2 -0.213 3.747 3.960 0.000 0.000 0.254 211 G HA3 -0.213 3.747 3.960 0.000 0.000 0.254 211 G C 0.404 175.288 174.900 -0.028 0.000 0.981 211 G CA 0.642 45.736 45.100 -0.011 0.000 0.670 211 G HN 0.655 nan 8.290 nan 0.000 0.528 212 Q N -0.381 119.413 119.800 -0.011 0.000 2.282 212 Q HA 0.390 4.730 4.340 0.000 0.000 0.206 212 Q C 1.835 177.857 176.000 0.038 0.000 0.878 212 Q CA 0.131 55.925 55.803 -0.014 0.000 0.944 212 Q CB 0.163 28.910 28.738 0.014 0.000 1.100 212 Q HN 0.961 nan 8.270 nan 0.000 0.509 213 L N 2.149 123.404 121.223 0.053 0.000 3.739 213 L HA -0.245 4.095 4.340 0.000 0.000 0.442 213 L C 0.230 177.197 176.870 0.161 0.000 1.241 213 L CA 0.314 55.255 54.840 0.168 0.000 0.819 213 L CB -1.472 40.703 42.059 0.193 0.000 1.679 213 L HN 0.265 nan 8.230 nan 0.000 0.889 214 E N 1.372 121.545 120.200 -0.045 0.000 2.257 214 E HA 0.272 4.622 4.350 0.000 0.000 0.278 214 E C 0.088 176.702 176.600 0.023 0.000 1.049 214 E CA -0.368 56.043 56.400 0.018 0.000 0.876 214 E CB 0.579 30.278 29.700 -0.002 0.000 1.035 214 E HN 0.160 nan 8.360 nan 0.000 0.419 215 M N 5.253 124.977 119.600 0.208 0.000 2.227 215 M HA 0.283 4.763 4.480 0.000 0.000 0.335 215 M C -0.848 175.584 176.300 0.220 0.000 1.053 215 M CA -0.982 54.484 55.300 0.276 0.000 0.973 215 M CB 1.176 33.998 32.600 0.370 0.000 1.623 215 M HN 0.522 nan 8.290 nan 0.000 0.434 216 L N 4.674 126.026 121.223 0.215 0.000 2.322 216 L HA 0.667 5.007 4.340 0.000 0.000 0.279 216 L C -1.272 175.798 176.870 0.334 0.000 1.036 216 L CA -0.212 54.764 54.840 0.228 0.000 0.807 216 L CB 1.158 43.308 42.059 0.151 0.000 1.226 216 L HN 0.642 nan 8.230 nan 0.000 0.433 217 L N 5.456 126.787 121.223 0.180 0.000 2.333 217 L HA 0.648 4.988 4.340 0.000 0.000 0.269 217 L C -2.144 174.556 176.870 -0.283 0.000 1.010 217 L CA -2.038 52.758 54.840 -0.072 0.000 0.818 217 L CB 1.896 43.858 42.059 -0.162 0.000 1.306 217 L HN 0.502 nan 8.230 nan 0.000 0.430 218 P HA 0.067 nan 4.420 nan 0.000 0.270 218 P C -1.057 176.057 177.300 -0.311 0.000 1.223 218 P CA -0.412 62.247 63.100 -0.734 0.000 0.785 218 P CB 0.400 31.631 31.700 -0.781 0.000 0.923 219 R N 0.901 121.163 120.500 -0.398 0.000 2.707 219 R HA 0.120 4.460 4.340 0.000 0.000 0.270 219 R C -0.008 176.204 176.300 -0.146 0.000 1.083 219 R CA -0.270 55.564 56.100 -0.443 0.000 1.182 219 R CB -0.543 29.231 30.300 -0.877 0.000 1.084 219 R HN 0.563 nan 8.270 nan 0.000 0.528 220 H N -1.335 117.617 119.070 -0.197 0.000 2.862 220 H HA -0.150 4.407 4.556 0.000 0.000 0.290 220 H C -1.105 174.128 175.328 -0.158 0.000 1.211 220 H CA 0.943 56.898 56.048 -0.155 0.000 1.140 220 H CB -1.125 28.580 29.762 -0.094 0.000 1.341 220 H HN 0.655 nan 8.280 nan 0.000 0.392 221 S N 0.007 115.637 115.700 -0.118 0.000 2.610 221 S HA 0.481 4.952 4.470 0.000 0.000 0.273 221 S C 0.408 174.952 174.600 -0.094 0.000 1.274 221 S CA -0.209 57.939 58.200 -0.086 0.000 1.023 221 S CB 1.799 64.946 63.200 -0.090 0.000 0.962 221 S HN 0.361 nan 8.310 nan 0.000 0.523 222 T N 3.013 117.536 114.554 -0.053 0.000 2.807 222 T HA 0.583 4.933 4.350 0.000 0.000 0.279 222 T C -1.064 173.668 174.700 0.053 0.000 0.993 222 T CA -0.453 61.593 62.100 -0.089 0.000 0.970 222 T CB 0.419 69.237 68.868 -0.084 0.000 0.950 222 T HN 0.567 nan 8.240 nan 0.000 0.441 223 Y N 0.164 120.472 120.300 0.013 0.000 2.545 223 Y HA 0.759 5.309 4.550 0.000 0.000 0.348 223 Y C -0.646 175.323 175.900 0.115 0.000 1.002 223 Y CA -1.531 56.618 58.100 0.081 0.000 1.039 223 Y CB 1.084 39.637 38.460 0.156 0.000 1.271 223 Y HN 0.667 nan 8.280 nan 0.000 0.467 224 H N 2.449 121.632 119.070 0.188 0.000 2.511 224 H HA 0.521 5.077 4.556 0.000 0.000 0.328 224 H C -1.178 174.231 175.328 0.134 0.000 1.044 224 H CA -0.908 55.197 56.048 0.094 0.000 1.212 224 H CB 0.886 30.678 29.762 0.050 0.000 1.428 224 H HN 0.812 nan 8.280 nan 0.000 0.483 225 I N 5.772 126.157 120.570 -0.308 0.000 2.421 225 I HA -0.027 4.143 4.170 0.000 0.000 0.291 225 I C 0.372 176.348 176.117 -0.234 0.000 1.089 225 I CA 0.108 61.308 61.300 -0.167 0.000 1.354 225 I CB 0.757 38.705 38.000 -0.088 0.000 1.413 225 I HN 0.753 nan 8.210 nan 0.000 0.513 226 D N 3.909 124.263 120.400 -0.076 0.000 2.183 226 D HA 0.003 4.644 4.640 0.000 0.000 0.205 226 D C 0.236 176.526 176.300 -0.016 0.000 0.962 226 D CA 1.079 55.076 54.000 -0.005 0.000 0.849 226 D CB 0.238 41.055 40.800 0.030 0.000 0.978 226 D HN 0.514 nan 8.370 nan 0.000 0.488 227 D N -1.084 119.296 120.400 -0.033 0.000 2.736 227 D HA 0.386 5.026 4.640 0.000 0.000 0.223 227 D C -1.473 174.825 176.300 -0.004 0.000 1.231 227 D CA -0.464 53.528 54.000 -0.012 0.000 0.818 227 D CB 1.855 42.651 40.800 -0.006 0.000 1.587 227 D HN -0.275 nan 8.370 nan 0.000 0.463 228 M N 3.045 122.669 119.600 0.040 0.000 2.224 228 M HA 0.470 4.950 4.480 0.000 0.000 0.281 228 M C -0.753 175.699 176.300 0.253 0.000 1.025 228 M CA -0.700 54.668 55.300 0.113 0.000 0.954 228 M CB 2.342 34.998 32.600 0.093 0.000 1.639 228 M HN 0.393 nan 8.290 nan 0.000 0.461 229 R N 2.537 123.179 120.500 0.237 0.000 2.781 229 R HA 0.814 5.154 4.340 0.000 0.000 0.269 229 R C -1.845 174.426 176.300 -0.048 0.000 1.025 229 R CA -1.010 55.215 56.100 0.209 0.000 0.914 229 R CB 1.598 31.956 30.300 0.097 0.000 1.236 229 R HN 0.619 nan 8.270 nan 0.000 0.465 230 L N 1.758 122.841 121.223 -0.233 0.000 2.375 230 L HA 0.275 4.615 4.340 0.000 0.000 0.271 230 L C 0.692 177.473 176.870 -0.148 0.000 1.107 230 L CA -0.614 54.029 54.840 -0.327 0.000 0.806 230 L CB 1.658 43.465 42.059 -0.421 0.000 1.146 230 L HN 0.889 nan 8.230 nan 0.000 0.447 231 S N 0.773 116.398 115.700 -0.124 0.000 2.589 231 S HA 0.075 4.545 4.470 0.000 0.000 0.265 231 S C 1.163 175.725 174.600 -0.063 0.000 1.342 231 S CA -0.503 57.655 58.200 -0.070 0.000 1.005 231 S CB 1.323 64.491 63.200 -0.055 0.000 0.909 231 S HN 0.622 nan 8.310 nan 0.000 0.555 232 S N 1.599 117.276 115.700 -0.040 0.000 2.372 232 S HA -0.184 4.286 4.470 0.000 0.000 0.227 232 S C 1.524 176.103 174.600 -0.034 0.000 1.044 232 S CA 1.870 60.051 58.200 -0.031 0.000 1.050 232 S CB -0.749 62.439 63.200 -0.020 0.000 0.901 232 S HN 0.991 nan 8.310 nan 0.000 0.447 233 D N -0.177 120.203 120.400 -0.034 0.000 2.349 233 D HA 0.172 4.812 4.640 0.000 0.000 0.224 233 D C 1.177 177.452 176.300 -0.042 0.000 1.029 233 D CA 0.837 54.818 54.000 -0.032 0.000 0.879 233 D CB -0.777 40.009 40.800 -0.024 0.000 0.906 233 D HN 0.436 nan 8.370 nan 0.000 0.528 234 G N 0.835 109.597 108.800 -0.063 0.000 2.155 234 G HA2 -0.382 3.578 3.960 0.000 0.000 0.257 234 G HA3 -0.382 3.578 3.960 0.000 0.000 0.257 234 G C 0.992 175.845 174.900 -0.079 0.000 0.983 234 G CA 0.583 45.632 45.100 -0.086 0.000 0.676 234 G HN 0.478 nan 8.290 nan 0.000 0.528 235 K N -0.576 119.788 120.400 -0.059 0.000 2.379 235 K HA 0.153 4.473 4.320 0.000 0.000 0.194 235 K C 0.994 177.567 176.600 -0.045 0.000 1.031 235 K CA 0.547 56.808 56.287 -0.042 0.000 1.037 235 K CB 0.335 32.820 32.500 -0.025 0.000 0.824 235 K HN 0.569 nan 8.250 nan 0.000 0.516 236 Q N 0.320 120.079 119.800 -0.068 0.000 2.421 236 Q HA 0.425 4.765 4.340 0.000 0.000 0.280 236 Q C -1.053 174.882 176.000 -0.109 0.000 1.085 236 Q CA -0.614 55.149 55.803 -0.066 0.000 0.807 236 Q CB 2.754 31.467 28.738 -0.042 0.000 1.405 236 Q HN 0.028 nan 8.270 nan 0.000 0.419 237 I N 2.516 123.035 120.570 -0.085 0.000 2.315 237 I HA 0.234 4.404 4.170 0.000 0.000 0.291 237 I C -0.509 175.580 176.117 -0.047 0.000 1.006 237 I CA -0.674 60.585 61.300 -0.068 0.000 1.265 237 I CB 0.693 38.714 38.000 0.035 0.000 1.387 237 I HN 0.348 nan 8.210 nan 0.000 0.475 238 I N 7.841 128.388 120.570 -0.039 0.000 2.304 238 I HA 0.375 4.545 4.170 0.000 0.000 0.291 238 I C 0.166 176.256 176.117 -0.045 0.000 1.018 238 I CA -0.400 60.873 61.300 -0.045 0.000 1.260 238 I CB 0.717 38.700 38.000 -0.029 0.000 1.390 238 I HN 0.393 nan 8.210 nan 0.000 0.475 239 I N 5.651 126.153 120.570 -0.113 0.000 2.404 239 I HA 0.322 4.492 4.170 0.000 0.000 0.293 239 I C 0.107 176.089 176.117 -0.225 0.000 0.992 239 I CA -0.340 60.876 61.300 -0.140 0.000 1.149 239 I CB 1.970 39.868 38.000 -0.169 0.000 1.315 239 I HN 0.466 nan 8.210 nan 0.000 0.446 240 T N 5.236 119.682 114.554 -0.178 0.000 2.797 240 T HA 0.736 5.086 4.350 0.000 0.000 0.279 240 T C -0.367 174.222 174.700 -0.185 0.000 0.991 240 T CA -0.573 61.397 62.100 -0.217 0.000 0.979 240 T CB 1.659 70.439 68.868 -0.147 0.000 0.943 240 T HN 0.703 nan 8.240 nan 0.000 0.444 241 A N 2.362 125.045 122.820 -0.228 0.000 2.449 241 A HA 0.747 5.067 4.320 0.000 0.000 0.302 241 A C -0.206 177.377 177.584 -0.003 0.000 1.048 241 A CA -0.843 51.153 52.037 -0.069 0.000 0.708 241 A CB 1.413 20.377 19.000 -0.060 0.000 1.274 241 A HN 0.635 nan 8.150 nan 0.000 0.410 242 T N 2.664 117.278 114.554 0.100 0.000 2.743 242 T HA 0.424 4.774 4.350 0.000 0.000 0.292 242 T C 0.044 174.851 174.700 0.178 0.000 0.972 242 T CA -0.062 62.088 62.100 0.083 0.000 0.967 242 T CB 0.443 69.362 68.868 0.085 0.000 0.926 242 T HN 0.621 nan 8.240 nan 0.000 0.459 243 M N 5.190 124.872 119.600 0.137 0.000 2.200 243 M HA 0.415 4.895 4.480 0.000 0.000 0.355 243 M C -0.305 176.053 176.300 0.096 0.000 1.283 243 M CA 0.317 55.688 55.300 0.119 0.000 1.124 243 M CB -0.106 32.504 32.600 0.017 0.000 1.625 243 M HN 0.637 nan 8.290 nan 0.000 0.463 244 M N 1.960 121.612 119.600 0.087 0.000 2.329 244 M HA 0.655 5.135 4.480 0.000 0.000 0.224 244 M C 0.794 177.107 176.300 0.022 0.000 0.781 244 M CA -0.796 54.536 55.300 0.054 0.000 1.750 244 M CB -0.065 32.565 32.600 0.050 0.000 1.181 244 M HN 0.707 nan 8.290 nan 0.000 0.876 245 G N -0.149 108.657 108.800 0.009 0.000 2.557 245 G HA2 0.472 4.433 3.960 0.000 0.000 0.292 245 G HA3 0.472 4.433 3.960 0.000 0.000 0.292 245 G C -1.054 173.833 174.900 -0.022 0.000 1.237 245 G CA -0.239 44.857 45.100 -0.008 0.000 0.978 245 G HN 0.521 nan 8.290 nan 0.000 0.498 246 T N -2.153 112.381 114.554 -0.033 0.000 2.912 246 T HA 0.517 4.867 4.350 0.000 0.000 0.288 246 T C 0.902 175.601 174.700 -0.003 0.000 1.030 246 T CA 0.248 62.334 62.100 -0.023 0.000 1.020 246 T CB 1.504 70.322 68.868 -0.083 0.000 1.056 246 T HN 0.859 nan 8.240 nan 0.000 0.480 247 A N 3.858 126.698 122.820 0.033 0.000 2.278 247 A HA 0.444 4.765 4.320 0.000 0.000 0.212 247 A C 0.538 178.054 177.584 -0.114 0.000 1.213 247 A CA -0.033 51.980 52.037 -0.039 0.000 0.840 247 A CB -0.534 18.438 19.000 -0.047 0.000 0.866 247 A HN 0.758 nan 8.150 nan 0.000 0.489 248 I N 1.565 122.082 120.570 -0.088 0.000 2.390 248 I HA 0.232 4.402 4.170 0.000 0.000 0.283 248 I C -0.959 175.139 176.117 -0.032 0.000 1.016 248 I CA -0.346 60.907 61.300 -0.079 0.000 1.151 248 I CB 1.178 39.130 38.000 -0.081 0.000 1.293 248 I HN 0.145 nan 8.210 nan 0.000 0.458 249 N N 7.444 126.132 118.700 -0.021 0.000 2.762 249 N HA 0.357 5.097 4.740 0.000 0.000 0.252 249 N C -2.318 173.198 175.510 0.009 0.000 1.269 249 N CA -0.902 52.149 53.050 0.001 0.000 0.799 249 N CB 1.237 39.722 38.487 -0.004 0.000 1.173 249 N HN 0.371 nan 8.380 nan 0.000 0.516 250 P HA 0.000 nan 4.420 nan 0.000 0.216 250 P CA 0.000 63.114 63.100 0.023 0.000 0.800 250 P CB 0.000 31.724 31.700 0.039 0.000 0.726