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 2x16_1_A DATA FIRST_RESID 2 DATA SEQUENCE SKPQPIAAAN XXXXXXXXSL SELIDLFNST SINHDVQCVV ASTFVHLAMT DATA SEQUENCE KERLSHPKFV IAAQNAGNAD AXXXXXXXLA SLKDFGVNWI VLGHSERRWY DATA SEQUENCE YGETNEIVAD KVAAAVASGF MVIACIGETL QERESGRTAV VVLTQIAAIA DATA SEQUENCE KKLKKADWAK VVIAYEPVWA XXXXXXATPQ QAQEAHALIR SWVSSKIGAD DATA SEQUENCE VAGELRILYG GSVNGKNART LYQQRDVNGF LAGXXXLKPE FVDIIKATQ 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.617 174.600 0.027 0.000 1.055 2 S CA 0.000 58.214 58.200 0.024 0.000 1.107 2 S CB 0.000 63.220 63.200 0.034 0.000 0.593 3 K N 1.347 121.769 120.400 0.037 0.000 2.237 3 K HA 0.530 4.718 4.320 -0.221 0.000 0.270 3 K C -2.318 174.326 176.600 0.073 0.000 1.015 3 K CA -1.573 54.741 56.287 0.045 0.000 0.949 3 K CB 0.093 32.620 32.500 0.044 0.000 0.976 3 K HN 0.439 nan 8.250 nan 0.000 0.472 4 P HA -0.084 nan 4.420 nan 0.000 0.271 4 P C -0.914 176.453 177.300 0.111 0.000 1.244 4 P CA -0.429 62.723 63.100 0.087 0.000 0.793 4 P CB 0.383 32.137 31.700 0.091 0.000 0.984 5 Q N 1.757 121.619 119.800 0.103 0.000 2.269 5 Q HA 0.017 4.224 4.340 -0.221 0.000 0.300 5 Q C -1.961 174.114 176.000 0.124 0.000 1.070 5 Q CA -1.123 54.742 55.803 0.103 0.000 0.957 5 Q CB -0.088 28.699 28.738 0.082 0.000 1.131 5 Q HN 0.250 nan 8.270 nan 0.000 0.377 6 P HA 0.177 nan 4.420 nan 0.000 0.274 6 P C -0.695 176.648 177.300 0.072 0.000 1.237 6 P CA 0.118 63.310 63.100 0.153 0.000 0.793 6 P CB 0.795 32.578 31.700 0.138 0.000 0.977 7 I N 0.540 121.164 120.570 0.091 0.000 2.465 7 I HA 0.497 4.535 4.170 -0.221 0.000 0.291 7 I C -0.097 176.055 176.117 0.057 0.000 1.014 7 I CA -1.022 60.304 61.300 0.043 0.000 1.093 7 I CB 2.074 40.141 38.000 0.111 0.000 1.267 7 I HN 0.291 nan 8.210 nan 0.000 0.431 8 A N 5.238 128.048 122.820 -0.016 0.000 2.273 8 A HA 0.891 5.078 4.320 -0.221 0.000 0.315 8 A C -0.526 177.214 177.584 0.260 0.000 1.256 8 A CA -0.429 51.667 52.037 0.099 0.000 0.851 8 A CB 1.007 19.885 19.000 -0.203 0.000 1.172 8 A HN 0.791 nan 8.150 nan 0.000 0.508 9 A N 1.809 124.849 122.820 0.368 0.000 2.371 9 A HA 0.860 5.047 4.320 -0.221 0.000 0.311 9 A C -0.144 177.403 177.584 -0.063 0.000 1.068 9 A CA 0.032 52.157 52.037 0.147 0.000 0.744 9 A CB 1.353 20.393 19.000 0.067 0.000 1.239 9 A HN 2.144 nan 8.150 nan 0.000 0.435 10 A N 2.255 124.784 122.820 -0.485 0.000 2.331 10 A HA 0.725 4.912 4.320 -0.221 0.000 0.320 10 A C -0.252 177.153 177.584 -0.298 0.000 1.138 10 A CA -0.611 51.034 52.037 -0.654 0.000 0.790 10 A CB 0.831 19.064 19.000 -1.279 0.000 1.206 10 A HN 0.864 nan 8.150 nan 0.000 0.470 21 L N 1.994 123.138 121.223 -0.132 0.000 2.056 21 L HA 0.036 4.243 4.340 -0.221 0.000 0.207 21 L C 2.502 179.291 176.870 -0.134 0.000 1.078 21 L CA 2.060 56.810 54.840 -0.149 0.000 0.749 21 L CB -0.495 41.444 42.059 -0.199 0.000 0.901 21 L HN 0.585 nan 8.230 nan 0.000 0.433 22 S N -0.461 115.172 115.700 -0.112 0.000 2.419 22 S HA -0.227 4.110 4.470 -0.221 0.000 0.233 22 S C 1.653 176.187 174.600 -0.109 0.000 1.016 22 S CA 1.553 59.697 58.200 -0.094 0.000 0.974 22 S CB -0.036 63.122 63.200 -0.069 0.000 0.786 22 S HN 0.420 nan 8.310 nan 0.000 0.492 23 E N 0.782 120.910 120.200 -0.119 0.000 2.152 23 E HA 0.090 4.308 4.350 -0.221 0.000 0.192 23 E C 1.952 178.431 176.600 -0.202 0.000 0.983 23 E CA 0.605 56.927 56.400 -0.131 0.000 0.818 23 E CB -0.210 29.425 29.700 -0.109 0.000 0.758 23 E HN 0.429 nan 8.360 nan 0.000 0.467 24 L N 0.210 121.281 121.223 -0.252 0.000 2.056 24 L HA -0.112 4.096 4.340 -0.221 0.000 0.207 24 L C 2.018 178.514 176.870 -0.623 0.000 1.078 24 L CA 1.066 55.631 54.840 -0.458 0.000 0.749 24 L CB -0.153 41.679 42.059 -0.379 0.000 0.901 24 L HN 0.232 nan 8.230 nan 0.000 0.433 25 I N -0.544 119.841 120.570 -0.308 0.000 2.315 25 I HA -0.279 3.759 4.170 -0.221 0.000 0.248 25 I C 2.006 178.040 176.117 -0.139 0.000 1.117 25 I CA 0.881 62.083 61.300 -0.163 0.000 1.404 25 I CB -0.404 37.552 38.000 -0.073 0.000 1.071 25 I HN 0.240 nan 8.210 nan 0.000 0.419 26 D N 0.996 121.313 120.400 -0.139 0.000 2.104 26 D HA -0.196 4.311 4.640 -0.221 0.000 0.194 26 D C 2.024 178.267 176.300 -0.096 0.000 0.994 26 D CA 1.236 55.179 54.000 -0.095 0.000 0.830 26 D CB -0.348 40.400 40.800 -0.087 0.000 0.959 26 D HN 0.180 nan 8.370 nan 0.000 0.452 27 L N 0.146 121.262 121.223 -0.178 0.000 1.989 27 L HA -0.168 4.039 4.340 -0.221 0.000 0.211 27 L C 2.082 178.925 176.870 -0.046 0.000 1.071 27 L CA 1.620 56.365 54.840 -0.158 0.000 0.749 27 L CB -0.813 41.079 42.059 -0.277 0.000 0.890 27 L HN -0.124 nan 8.230 nan 0.000 0.431 28 F N 0.497 120.406 119.950 -0.068 0.000 2.126 28 F HA -0.206 4.190 4.527 -0.219 0.000 0.299 28 F C 2.460 178.202 175.800 -0.096 0.000 1.096 28 F CA 1.290 59.203 58.000 -0.143 0.000 1.255 28 F CB -1.568 37.170 39.000 -0.436 0.000 0.997 28 F HN 0.259 nan 8.300 nan 0.000 0.479 29 N N -0.020 118.733 118.700 0.088 0.000 2.205 29 N HA -0.148 4.459 4.740 -0.221 0.000 0.186 29 N C 1.881 177.471 175.510 0.134 0.000 1.015 29 N CA 1.602 54.711 53.050 0.098 0.000 0.862 29 N CB -0.591 37.906 38.487 0.017 0.000 0.986 29 N HN 0.347 nan 8.380 nan 0.000 0.429 30 S N -1.592 114.171 115.700 0.104 0.000 2.575 30 S HA 0.120 4.457 4.470 -0.221 0.000 0.215 30 S C 0.588 175.260 174.600 0.121 0.000 0.966 30 S CA -0.357 57.891 58.200 0.081 0.000 0.911 30 S CB -0.118 63.103 63.200 0.036 0.000 0.780 30 S HN -0.041 nan 8.310 nan 0.000 0.514 31 T N 3.272 117.945 114.554 0.199 0.000 2.761 31 T HA 0.332 4.550 4.350 -0.221 0.000 0.296 31 T C -0.121 174.735 174.700 0.261 0.000 0.934 31 T CA -0.070 62.153 62.100 0.205 0.000 1.091 31 T CB 1.039 70.042 68.868 0.226 0.000 0.896 31 T HN 0.215 nan 8.240 nan 0.000 0.515 32 S N 3.328 119.130 115.700 0.169 0.000 2.499 32 S HA 0.391 4.729 4.470 -0.221 0.000 0.275 32 S C 0.168 174.863 174.600 0.157 0.000 1.257 32 S CA -0.576 57.720 58.200 0.161 0.000 1.050 32 S CB 0.042 63.297 63.200 0.091 0.000 0.937 32 S HN 0.508 nan 8.310 nan 0.000 0.490 33 I N 4.096 124.775 120.570 0.181 0.000 2.390 33 I HA 0.212 4.249 4.170 -0.221 0.000 0.283 33 I C 0.689 176.857 176.117 0.086 0.000 1.016 33 I CA -0.686 60.674 61.300 0.100 0.000 1.151 33 I CB 1.369 39.367 38.000 -0.004 0.000 1.293 33 I HN 0.566 nan 8.210 nan 0.000 0.458 34 N N 4.858 123.644 118.700 0.143 0.000 2.396 34 N HA -0.109 4.499 4.740 -0.221 0.000 0.180 34 N C 0.438 176.042 175.510 0.157 0.000 1.028 34 N CA 1.103 54.233 53.050 0.135 0.000 0.893 34 N CB -0.204 38.354 38.487 0.119 0.000 0.967 34 N HN 0.638 nan 8.380 nan 0.000 0.440 35 H N -1.984 117.078 119.070 -0.013 0.000 2.869 35 H HA 0.440 4.863 4.556 -0.221 0.000 0.342 35 H C -1.306 174.008 175.328 -0.023 0.000 1.250 35 H CA -0.978 55.059 56.048 -0.018 0.000 1.217 35 H CB 0.421 30.164 29.762 -0.032 0.000 1.917 35 H HN -0.164 nan 8.280 nan 0.000 0.586 36 D N 0.615 120.987 120.400 -0.047 0.000 2.339 36 D HA 0.320 4.828 4.640 -0.221 0.000 0.256 36 D C -0.905 175.263 176.300 -0.220 0.000 1.214 36 D CA 0.091 54.025 54.000 -0.111 0.000 0.877 36 D CB 0.067 40.866 40.800 -0.001 0.000 1.111 36 D HN 0.426 nan 8.370 nan 0.000 0.478 37 V N 4.368 124.097 119.914 -0.307 0.000 2.775 37 V HA 0.203 4.190 4.120 -0.221 0.000 0.295 37 V C -1.360 174.568 176.094 -0.276 0.000 1.226 37 V CA -0.808 61.316 62.300 -0.295 0.000 0.934 37 V CB 1.874 33.421 31.823 -0.459 0.000 1.056 37 V HN 0.511 nan 8.190 nan 0.000 0.436 38 Q N 5.355 125.041 119.800 -0.190 0.000 2.281 38 Q HA 0.420 4.628 4.340 -0.221 0.000 0.267 38 Q C -0.583 175.185 176.000 -0.387 0.000 1.053 38 Q CA 0.310 55.967 55.803 -0.245 0.000 0.905 38 Q CB 0.485 29.146 28.738 -0.128 0.000 1.195 38 Q HN 0.877 nan 8.270 nan 0.000 0.398 39 C N 3.456 122.404 119.300 -0.588 0.000 2.370 39 C HA 0.804 5.132 4.460 -0.221 0.000 0.354 39 C C -0.517 174.098 174.990 -0.626 0.000 1.218 39 C CA -0.829 57.723 59.018 -0.776 0.000 2.154 39 C CB 0.869 27.567 27.740 -1.738 0.000 2.391 39 C HN 0.654 nan 8.230 nan 0.000 0.540 40 V N 3.076 122.762 119.914 -0.380 0.000 2.569 40 V HA 0.397 4.384 4.120 -0.221 0.000 0.301 40 V C -0.571 175.451 176.094 -0.119 0.000 1.044 40 V CA -0.427 61.694 62.300 -0.298 0.000 0.874 40 V CB 1.692 33.285 31.823 -0.383 0.000 1.002 40 V HN 0.652 nan 8.190 nan 0.000 0.424 41 V N 4.374 124.272 119.914 -0.026 0.000 2.311 41 V HA 0.679 4.666 4.120 -0.221 0.000 0.275 41 V C 0.575 176.663 176.094 -0.010 0.000 1.022 41 V CA -0.343 61.941 62.300 -0.026 0.000 0.830 41 V CB 1.470 33.327 31.823 0.057 0.000 1.012 41 V HN 0.995 nan 8.190 nan 0.000 0.452 42 A N 4.659 127.458 122.820 -0.037 0.000 2.289 42 A HA 0.817 5.004 4.320 -0.221 0.000 0.298 42 A C 0.329 177.917 177.584 0.008 0.000 1.208 42 A CA -0.125 51.918 52.037 0.009 0.000 0.845 42 A CB 0.796 19.794 19.000 -0.003 0.000 1.125 42 A HN 0.970 nan 8.150 nan 0.000 0.517 43 S N 1.398 117.130 115.700 0.052 0.000 2.632 43 S HA 0.780 5.118 4.470 -0.221 0.000 0.289 43 S C 0.090 174.740 174.600 0.084 0.000 1.115 43 S CA 0.059 58.300 58.200 0.067 0.000 0.889 43 S CB 1.080 64.335 63.200 0.093 0.000 1.116 43 S HN 1.413 nan 8.310 nan 0.000 0.486 44 T N -0.109 114.503 114.554 0.096 0.000 2.813 44 T HA 0.289 4.507 4.350 -0.221 0.000 0.297 44 T C 0.878 175.633 174.700 0.093 0.000 1.036 44 T CA -0.398 61.749 62.100 0.079 0.000 1.044 44 T CB -0.070 68.832 68.868 0.057 0.000 0.993 44 T HN 0.605 nan 8.240 nan 0.000 0.535 45 F N 2.018 121.927 119.950 -0.068 0.000 2.063 45 F HA -0.155 4.240 4.527 -0.221 0.000 0.298 45 F C 2.378 178.107 175.800 -0.118 0.000 1.109 45 F CA 2.308 60.256 58.000 -0.086 0.000 1.212 45 F CB -0.921 38.019 39.000 -0.100 0.000 0.973 45 F HN 0.471 nan 8.300 nan 0.000 0.480 46 V N -2.449 117.305 119.914 -0.268 0.000 2.913 46 V HA -0.172 3.815 4.120 -0.221 0.000 0.260 46 V C 1.755 177.608 176.094 -0.403 0.000 1.098 46 V CA 1.989 64.029 62.300 -0.434 0.000 1.121 46 V CB -1.072 30.529 31.823 -0.371 0.000 0.714 46 V HN 0.428 nan 8.190 nan 0.000 0.487 47 H N -0.729 118.267 119.070 -0.124 0.000 2.586 47 H HA 0.398 4.821 4.556 -0.222 0.000 0.273 47 H C 1.971 177.259 175.328 -0.067 0.000 0.997 47 H CA 0.156 56.156 56.048 -0.079 0.000 1.177 47 H CB 0.639 30.377 29.762 -0.039 0.000 1.471 47 H HN 0.389 nan 8.280 nan 0.000 0.538 48 L N 0.261 121.467 121.223 -0.030 0.000 1.994 48 L HA -0.164 4.044 4.340 -0.221 0.000 0.208 48 L C 2.631 179.564 176.870 0.106 0.000 1.071 48 L CA 1.305 56.162 54.840 0.028 0.000 0.745 48 L CB -0.352 41.678 42.059 -0.050 0.000 0.892 48 L HN 0.237 nan 8.230 nan 0.000 0.431 49 A N -0.556 122.276 122.820 0.020 0.000 1.883 49 A HA -0.299 3.888 4.320 -0.221 0.000 0.217 49 A C 2.299 179.963 177.584 0.133 0.000 1.186 49 A CA 2.082 54.226 52.037 0.179 0.000 0.624 49 A CB -0.615 18.412 19.000 0.044 0.000 0.822 49 A HN 0.459 nan 8.150 nan 0.000 0.444 50 M N -0.539 119.101 119.600 0.068 0.000 2.086 50 M HA -0.152 4.195 4.480 -0.221 0.000 0.261 50 M C 2.073 178.403 176.300 0.049 0.000 1.067 50 M CA 2.379 57.710 55.300 0.052 0.000 1.116 50 M CB -0.690 31.938 32.600 0.047 0.000 1.348 50 M HN 0.442 nan 8.290 nan 0.000 0.407 51 T N 0.762 115.353 114.554 0.062 0.000 2.720 51 T HA -0.202 4.015 4.350 -0.221 0.000 0.268 51 T C 1.679 176.411 174.700 0.053 0.000 1.037 51 T CA 1.962 64.093 62.100 0.051 0.000 1.144 51 T CB -0.308 68.600 68.868 0.067 0.000 0.864 51 T HN 0.498 nan 8.240 nan 0.000 0.444 52 K N 1.413 121.865 120.400 0.086 0.000 2.148 52 K HA -0.128 4.059 4.320 -0.221 0.000 0.204 52 K C 2.297 178.908 176.600 0.017 0.000 1.050 52 K CA 1.500 57.821 56.287 0.057 0.000 0.942 52 K CB -0.063 32.484 32.500 0.079 0.000 0.724 52 K HN 0.588 nan 8.250 nan 0.000 0.446 53 E N -0.112 120.108 120.200 0.033 0.000 2.152 53 E HA -0.154 4.063 4.350 -0.221 0.000 0.192 53 E C 1.870 178.470 176.600 0.001 0.000 0.983 53 E CA 0.467 56.874 56.400 0.012 0.000 0.818 53 E CB 0.040 29.755 29.700 0.025 0.000 0.758 53 E HN 0.148 nan 8.360 nan 0.000 0.467 54 R N 0.193 120.694 120.500 0.002 0.000 2.156 54 R HA 0.200 4.407 4.340 -0.221 0.000 0.207 54 R C 0.597 176.885 176.300 -0.020 0.000 1.040 54 R CA -0.062 56.031 56.100 -0.011 0.000 1.013 54 R CB -0.324 29.966 30.300 -0.016 0.000 0.931 54 R HN 0.219 nan 8.270 nan 0.000 0.465 55 L N 2.090 123.302 121.223 -0.018 0.000 2.315 55 L HA 0.074 4.281 4.340 -0.221 0.000 0.283 55 L C 0.637 177.496 176.870 -0.020 0.000 1.089 55 L CA 0.462 55.277 54.840 -0.042 0.000 0.833 55 L CB 1.222 43.250 42.059 -0.052 0.000 1.170 55 L HN 0.078 nan 8.230 nan 0.000 0.442 56 S N 1.997 117.689 115.700 -0.013 0.000 2.733 56 S HA 0.149 4.486 4.470 -0.221 0.000 0.247 56 S C 0.498 175.127 174.600 0.050 0.000 1.043 56 S CA -0.302 57.904 58.200 0.011 0.000 1.066 56 S CB -0.446 62.750 63.200 -0.008 0.000 1.045 56 S HN 0.708 nan 8.310 nan 0.000 0.586 57 H N 4.899 123.950 119.070 -0.031 0.000 3.026 57 H HA 0.223 4.646 4.556 -0.221 0.000 0.289 57 H C -1.760 173.656 175.328 0.147 0.000 1.022 57 H CA -0.945 55.142 56.048 0.064 0.000 1.477 57 H CB 1.493 31.302 29.762 0.078 0.000 1.510 57 H HN 0.173 nan 8.280 nan 0.000 0.535 58 P HA -0.055 nan 4.420 nan 0.000 0.230 58 P C 0.533 177.959 177.300 0.211 0.000 1.158 58 P CA 0.797 63.985 63.100 0.147 0.000 0.769 58 P CB 0.320 32.041 31.700 0.036 0.000 0.807 59 K N -1.118 119.543 120.400 0.435 0.000 2.458 59 K HA 0.136 4.323 4.320 -0.221 0.000 0.194 59 K C 0.065 176.616 176.600 -0.082 0.000 1.024 59 K CA 0.153 56.532 56.287 0.153 0.000 1.108 59 K CB -0.079 32.481 32.500 0.100 0.000 0.846 59 K HN 0.171 nan 8.250 nan 0.000 0.518 60 F N 0.550 120.479 119.950 -0.035 0.000 2.492 60 F HA 0.276 4.671 4.527 -0.220 0.000 0.327 60 F C 0.120 175.835 175.800 -0.142 0.000 1.079 60 F CA -1.228 56.688 58.000 -0.139 0.000 0.967 60 F CB 1.589 40.522 39.000 -0.112 0.000 1.169 60 F HN -0.306 nan 8.300 nan 0.000 0.472 61 V N 0.846 120.706 119.914 -0.089 0.000 2.962 61 V HA 0.672 4.660 4.120 -0.221 0.000 0.313 61 V C -0.718 175.320 176.094 -0.093 0.000 1.099 61 V CA -1.045 61.175 62.300 -0.133 0.000 0.971 61 V CB 1.835 33.433 31.823 -0.374 0.000 1.028 61 V HN 0.523 nan 8.190 nan 0.000 0.430 62 I N 3.165 123.743 120.570 0.013 0.000 2.428 62 I HA 0.737 4.774 4.170 -0.221 0.000 0.289 62 I C 0.734 176.935 176.117 0.139 0.000 1.019 62 I CA 0.360 61.704 61.300 0.073 0.000 1.351 62 I CB 1.397 39.465 38.000 0.113 0.000 1.412 62 I HN 1.072 nan 8.210 nan 0.000 0.513 63 A N 4.795 127.706 122.820 0.152 0.000 2.355 63 A HA 0.929 5.116 4.320 -0.221 0.000 0.324 63 A C -0.251 177.465 177.584 0.221 0.000 1.117 63 A CA -0.512 51.679 52.037 0.257 0.000 0.785 63 A CB 1.132 20.276 19.000 0.240 0.000 1.254 63 A HN 0.800 nan 8.150 nan 0.000 0.453 64 A N 0.834 123.812 122.820 0.263 0.000 2.240 64 A HA 0.690 4.877 4.320 -0.221 0.000 0.292 64 A C -0.089 177.557 177.584 0.102 0.000 1.121 64 A CA -0.363 51.786 52.037 0.187 0.000 0.851 64 A CB 0.448 19.569 19.000 0.201 0.000 1.167 64 A HN 0.822 nan 8.150 nan 0.000 0.503 65 Q N -0.604 119.223 119.800 0.044 0.000 2.323 65 Q HA 0.420 4.627 4.340 -0.221 0.000 0.271 65 Q C -0.518 175.443 176.000 -0.066 0.000 1.048 65 Q CA -0.383 55.411 55.803 -0.014 0.000 0.792 65 Q CB 1.666 30.385 28.738 -0.032 0.000 1.280 65 Q HN 0.896 nan 8.270 nan 0.000 0.441 66 N N -0.354 118.292 118.700 -0.090 0.000 2.929 66 N HA -0.262 4.345 4.740 -0.221 0.000 0.234 66 N C -0.271 175.146 175.510 -0.155 0.000 0.908 66 N CA 0.519 53.492 53.050 -0.128 0.000 0.993 66 N CB -0.736 37.655 38.487 -0.160 0.000 1.075 66 N HN 0.676 nan 8.380 nan 0.000 0.603 67 A N 0.565 123.288 122.820 -0.162 0.000 2.565 67 A HA 0.423 4.610 4.320 -0.221 0.000 0.237 67 A C 1.353 178.818 177.584 -0.199 0.000 1.053 67 A CA 1.173 53.095 52.037 -0.192 0.000 0.755 67 A CB 0.156 19.034 19.000 -0.202 0.000 0.980 67 A HN 0.527 nan 8.150 nan 0.000 0.506 68 G N 1.421 110.116 108.800 -0.175 0.000 3.815 68 G HA2 0.108 3.935 3.960 -0.221 0.000 0.265 68 G HA3 0.108 3.935 3.960 -0.221 0.000 0.265 68 G C 0.162 174.984 174.900 -0.130 0.000 1.026 68 G CA -0.139 44.870 45.100 -0.152 0.000 0.868 68 G HN 0.734 nan 8.290 nan 0.000 0.476 69 N N 1.136 119.756 118.700 -0.133 0.000 2.421 69 N HA 0.425 5.032 4.740 -0.221 0.000 0.285 69 N C 1.484 176.941 175.510 -0.089 0.000 1.027 69 N CA 0.256 53.244 53.050 -0.104 0.000 0.918 69 N CB 1.966 40.388 38.487 -0.108 0.000 1.152 69 N HN -0.051 nan 8.380 nan 0.000 0.485 70 A N 3.859 126.641 122.820 -0.064 0.000 1.903 70 A HA -0.231 3.956 4.320 -0.221 0.000 0.219 70 A C 1.454 179.025 177.584 -0.021 0.000 1.191 70 A CA 1.840 53.854 52.037 -0.039 0.000 0.638 70 A CB -0.355 18.629 19.000 -0.026 0.000 0.823 70 A HN 0.813 nan 8.150 nan 0.000 0.451 71 D N 0.159 120.543 120.400 -0.028 0.000 2.117 71 D HA 0.117 4.624 4.640 -0.221 0.000 0.198 71 D C 1.474 177.765 176.300 -0.016 0.000 0.982 71 D CA 1.066 55.057 54.000 -0.015 0.000 0.828 71 D CB -0.748 40.038 40.800 -0.023 0.000 0.967 71 D HN 0.511 nan 8.370 nan 0.000 0.464 81 A N 0.710 123.615 122.820 0.142 0.000 1.917 81 A HA -0.202 3.985 4.320 -0.221 0.000 0.219 81 A C 2.231 179.903 177.584 0.146 0.000 1.182 81 A CA 2.699 54.818 52.037 0.137 0.000 0.633 81 A CB -0.592 18.454 19.000 0.075 0.000 0.819 81 A HN 0.489 nan 8.150 nan 0.000 0.448 82 S N -0.058 115.720 115.700 0.131 0.000 2.387 82 S HA -0.007 4.331 4.470 -0.221 0.000 0.226 82 S C 1.804 176.539 174.600 0.225 0.000 1.026 82 S CA 1.199 59.485 58.200 0.144 0.000 0.972 82 S CB -0.479 62.781 63.200 0.099 0.000 0.814 82 S HN 0.470 nan 8.310 nan 0.000 0.477 83 L N 1.155 122.540 121.223 0.270 0.000 2.042 83 L HA -0.145 4.063 4.340 -0.221 0.000 0.210 83 L C 2.626 179.698 176.870 0.336 0.000 1.076 83 L CA 1.348 56.416 54.840 0.379 0.000 0.749 83 L CB -0.404 41.942 42.059 0.478 0.000 0.893 83 L HN 0.222 nan 8.230 nan 0.000 0.432 84 K N 0.178 120.730 120.400 0.253 0.000 2.026 84 K HA -0.214 3.974 4.320 -0.221 0.000 0.208 84 K C 1.883 178.513 176.600 0.049 0.000 1.048 84 K CA 1.577 57.863 56.287 -0.002 0.000 0.929 84 K CB -0.362 32.117 32.500 -0.035 0.000 0.713 84 K HN 0.152 nan 8.250 nan 0.000 0.439 85 D N -0.724 119.745 120.400 0.115 0.000 2.149 85 D HA -0.175 4.333 4.640 -0.221 0.000 0.198 85 D C 1.416 177.806 176.300 0.149 0.000 0.990 85 D CA 0.894 54.959 54.000 0.109 0.000 0.839 85 D CB -0.040 40.833 40.800 0.123 0.000 0.948 85 D HN 0.254 nan 8.370 nan 0.000 0.460 86 F N 0.217 120.199 119.950 0.053 0.000 2.699 86 F HA 0.150 4.543 4.527 -0.223 0.000 0.298 86 F C 1.484 177.307 175.800 0.038 0.000 1.154 86 F CA 1.252 59.284 58.000 0.053 0.000 1.457 86 F CB 0.173 39.223 39.000 0.083 0.000 1.106 86 F HN 0.080 nan 8.300 nan 0.000 0.585 87 G N 0.606 109.394 108.800 -0.018 0.000 2.131 87 G HA2 -0.210 3.617 3.960 -0.221 0.000 0.223 87 G HA3 -0.210 3.617 3.960 -0.221 0.000 0.223 87 G C -0.227 174.657 174.900 -0.026 0.000 0.990 87 G CA 0.112 45.154 45.100 -0.098 0.000 0.671 87 G HN 0.266 nan 8.290 nan 0.000 0.521 88 V N 0.683 120.651 119.914 0.089 0.000 2.385 88 V HA 0.342 4.329 4.120 -0.221 0.000 0.269 88 V C 0.961 177.010 176.094 -0.076 0.000 1.043 88 V CA 0.397 62.787 62.300 0.150 0.000 0.906 88 V CB 1.136 33.169 31.823 0.350 0.000 0.995 88 V HN 0.441 nan 8.190 nan 0.000 0.467 89 N N 2.762 121.457 118.700 -0.010 0.000 2.184 89 N HA 0.168 4.775 4.740 -0.221 0.000 0.206 89 N C -0.581 174.896 175.510 -0.056 0.000 1.151 89 N CA -0.193 52.713 53.050 -0.241 0.000 0.878 89 N CB 0.516 38.971 38.487 -0.054 0.000 1.014 89 N HN 0.583 nan 8.380 nan 0.000 0.512 90 W N 1.004 122.367 121.300 0.103 0.000 2.781 90 W HA 0.665 5.203 4.660 -0.202 0.000 0.345 90 W C -0.579 176.163 176.519 0.371 0.000 1.085 90 W CA -0.680 56.806 57.345 0.234 0.000 1.198 90 W CB 1.234 30.768 29.460 0.124 0.000 1.423 90 W HN -0.295 nan 8.180 nan 0.000 0.532 91 I N 1.434 122.281 120.570 0.462 0.000 2.841 91 I HA 0.546 4.584 4.170 -0.221 0.000 0.298 91 I C -1.634 174.579 176.117 0.159 0.000 1.304 91 I CA -1.015 60.427 61.300 0.237 0.000 1.019 91 I CB 1.735 39.723 38.000 -0.020 0.000 1.282 91 I HN 0.073 nan 8.210 nan 0.000 0.432 92 V N 7.180 127.154 119.914 0.101 0.000 2.435 92 V HA 0.576 4.563 4.120 -0.221 0.000 0.290 92 V C -0.325 175.782 176.094 0.021 0.000 1.030 92 V CA -0.416 61.929 62.300 0.076 0.000 0.881 92 V CB 1.594 33.453 31.823 0.062 0.000 0.983 92 V HN 0.479 nan 8.190 nan 0.000 0.445 93 L N 2.868 124.104 121.223 0.022 0.000 2.409 93 L HA 0.755 4.962 4.340 -0.221 0.000 0.262 93 L C 0.997 177.880 176.870 0.022 0.000 0.992 93 L CA -0.272 54.563 54.840 -0.008 0.000 0.817 93 L CB 2.114 44.143 42.059 -0.050 0.000 1.350 93 L HN 0.822 nan 8.230 nan 0.000 0.411 94 G N -0.169 108.640 108.800 0.014 0.000 2.162 94 G HA2 -0.274 3.554 3.960 -0.221 0.000 0.260 94 G HA3 -0.274 3.554 3.960 -0.221 0.000 0.260 94 G C 0.423 175.354 174.900 0.051 0.000 0.976 94 G CA 0.299 45.412 45.100 0.021 0.000 0.655 94 G HN 0.795 nan 8.290 nan 0.000 0.533 95 H N 1.272 120.334 119.070 -0.014 0.000 3.058 95 H HA 0.130 4.552 4.556 -0.224 0.000 0.347 95 H C 2.265 177.602 175.328 0.015 0.000 1.087 95 H CA 1.346 57.392 56.048 -0.002 0.000 1.375 95 H CB 0.755 30.511 29.762 -0.010 0.000 1.312 95 H HN 0.447 nan 8.280 nan 0.000 0.607 96 S N 3.119 118.576 115.700 -0.406 0.000 2.368 96 S HA -0.286 4.051 4.470 -0.221 0.000 0.226 96 S C 1.746 176.335 174.600 -0.019 0.000 1.044 96 S CA 1.548 59.702 58.200 -0.077 0.000 1.062 96 S CB -0.309 62.868 63.200 -0.038 0.000 0.931 96 S HN 0.854 nan 8.310 nan 0.000 0.440 97 E N 2.168 122.280 120.200 -0.148 0.000 2.268 97 E HA -0.160 4.057 4.350 -0.221 0.000 0.195 97 E C 1.879 178.295 176.600 -0.306 0.000 0.995 97 E CA 0.665 56.628 56.400 -0.728 0.000 0.836 97 E CB -0.460 28.978 29.700 -0.437 0.000 0.763 97 E HN 0.416 nan 8.360 nan 0.000 0.491 98 R N 1.076 121.574 120.500 -0.003 0.000 2.096 98 R HA -0.015 4.192 4.340 -0.221 0.000 0.235 98 R C 2.468 178.798 176.300 0.051 0.000 1.127 98 R CA 1.456 57.614 56.100 0.096 0.000 0.968 98 R CB -0.633 29.674 30.300 0.013 0.000 0.861 98 R HN 0.331 nan 8.270 nan 0.000 0.440 99 R N -0.120 120.382 120.500 0.003 0.000 2.057 99 R HA -0.012 4.195 4.340 -0.221 0.000 0.224 99 R C 2.313 178.663 176.300 0.083 0.000 1.136 99 R CA 1.345 57.473 56.100 0.048 0.000 0.968 99 R CB -0.403 29.945 30.300 0.080 0.000 0.863 99 R HN 0.451 nan 8.270 nan 0.000 0.433 100 W N -0.231 121.117 121.300 0.079 0.000 2.905 100 W HA 0.002 4.528 4.660 -0.222 0.000 0.251 100 W C 0.723 177.293 176.519 0.085 0.000 1.305 100 W CA 0.177 57.560 57.345 0.064 0.000 1.465 100 W CB -0.180 29.311 29.460 0.052 0.000 1.122 100 W HN 0.097 nan 8.180 nan 0.000 0.659 101 Y N -0.127 119.839 120.300 -0.557 0.000 2.697 101 Y HA 0.110 4.527 4.550 -0.223 0.000 0.268 101 Y C 2.116 177.726 175.900 -0.483 0.000 1.092 101 Y CA 0.862 58.561 58.100 -0.668 0.000 1.304 101 Y CB -0.929 36.726 38.460 -1.341 0.000 1.446 101 Y HN -0.252 nan 8.280 nan 0.000 0.491 102 Y N 0.481 120.670 120.300 -0.185 0.000 2.516 102 Y HA 0.203 4.621 4.550 -0.221 0.000 0.291 102 Y C 1.966 177.779 175.900 -0.144 0.000 1.131 102 Y CA 1.119 59.123 58.100 -0.159 0.000 1.281 102 Y CB -0.210 38.209 38.460 -0.068 0.000 1.013 102 Y HN 0.352 nan 8.280 nan 0.000 0.554 103 G N 0.414 109.214 108.800 0.000 0.000 2.132 103 G HA2 -0.263 3.564 3.960 -0.221 0.000 0.234 103 G HA3 -0.263 3.564 3.960 -0.221 0.000 0.234 103 G C -0.255 174.653 174.900 0.013 0.000 0.989 103 G CA -0.204 44.891 45.100 -0.008 0.000 0.676 103 G HN 0.391 nan 8.290 nan 0.000 0.522 104 E N 2.071 122.289 120.200 0.029 0.000 2.328 104 E HA 0.319 4.536 4.350 -0.221 0.000 0.265 104 E C 1.372 177.978 176.600 0.011 0.000 1.057 104 E CA 0.649 57.055 56.400 0.011 0.000 0.916 104 E CB 0.449 30.150 29.700 0.002 0.000 0.993 104 E HN 0.548 nan 8.360 nan 0.000 0.446 105 T N 1.007 115.564 114.554 0.004 0.000 2.754 105 T HA 0.064 4.281 4.350 -0.221 0.000 0.286 105 T C 1.163 175.865 174.700 0.002 0.000 0.997 105 T CA -0.774 61.331 62.100 0.007 0.000 0.982 105 T CB 0.652 69.522 68.868 0.003 0.000 1.027 105 T HN 0.236 nan 8.240 nan 0.000 0.529 106 N N 0.810 119.513 118.700 0.004 0.000 2.094 106 N HA -0.123 4.485 4.740 -0.221 0.000 0.191 106 N C 1.714 177.219 175.510 -0.008 0.000 1.023 106 N CA 1.553 54.602 53.050 -0.003 0.000 0.857 106 N CB -0.514 37.971 38.487 -0.004 0.000 1.013 106 N HN 0.691 nan 8.380 nan 0.000 0.426 107 E N 0.347 120.544 120.200 -0.006 0.000 2.112 107 E HA 0.102 4.319 4.350 -0.221 0.000 0.190 107 E C 2.106 178.696 176.600 -0.017 0.000 0.979 107 E CA 0.208 56.603 56.400 -0.008 0.000 0.814 107 E CB -0.161 29.537 29.700 -0.003 0.000 0.762 107 E HN 0.346 nan 8.360 nan 0.000 0.460 108 I N 0.253 120.812 120.570 -0.019 0.000 2.163 108 I HA -0.280 3.758 4.170 -0.221 0.000 0.243 108 I C 1.987 178.081 176.117 -0.038 0.000 1.085 108 I CA 0.985 62.268 61.300 -0.028 0.000 1.347 108 I CB -0.308 37.677 38.000 -0.025 0.000 1.044 108 I HN 0.021 nan 8.210 nan 0.000 0.408 109 V N 1.087 120.981 119.914 -0.032 0.000 2.343 109 V HA -0.288 3.699 4.120 -0.221 0.000 0.247 109 V C 2.752 178.816 176.094 -0.050 0.000 1.051 109 V CA 1.876 64.151 62.300 -0.041 0.000 1.036 109 V CB -1.163 30.643 31.823 -0.028 0.000 0.654 109 V HN 0.495 nan 8.190 nan 0.000 0.451 110 A N 0.341 123.136 122.820 -0.041 0.000 1.892 110 A HA -0.297 3.890 4.320 -0.221 0.000 0.218 110 A C 1.995 179.546 177.584 -0.055 0.000 1.188 110 A CA 2.301 54.311 52.037 -0.045 0.000 0.631 110 A CB -0.725 18.261 19.000 -0.023 0.000 0.822 110 A HN 0.555 nan 8.150 nan 0.000 0.447 111 D N -0.419 119.953 120.400 -0.047 0.000 2.144 111 D HA -0.096 4.411 4.640 -0.221 0.000 0.200 111 D C 1.935 178.192 176.300 -0.071 0.000 0.978 111 D CA 1.246 55.215 54.000 -0.052 0.000 0.833 111 D CB -0.275 40.500 40.800 -0.042 0.000 0.961 111 D HN 0.510 nan 8.370 nan 0.000 0.470 112 K N 0.481 120.833 120.400 -0.080 0.000 2.026 112 K HA -0.077 4.110 4.320 -0.221 0.000 0.208 112 K C 2.231 178.758 176.600 -0.121 0.000 1.048 112 K CA 0.651 56.875 56.287 -0.106 0.000 0.929 112 K CB -0.217 32.219 32.500 -0.107 0.000 0.713 112 K HN -0.014 nan 8.250 nan 0.000 0.439 113 V N 1.591 121.438 119.914 -0.111 0.000 2.282 113 V HA -0.313 3.674 4.120 -0.221 0.000 0.249 113 V C 2.420 178.437 176.094 -0.128 0.000 1.057 113 V CA 2.184 64.407 62.300 -0.128 0.000 1.032 113 V CB -0.799 30.942 31.823 -0.138 0.000 0.645 113 V HN 0.394 nan 8.190 nan 0.000 0.447 114 A N -0.153 122.602 122.820 -0.108 0.000 1.877 114 A HA -0.136 4.051 4.320 -0.221 0.000 0.216 114 A C 2.449 179.988 177.584 -0.075 0.000 1.186 114 A CA 2.249 54.232 52.037 -0.090 0.000 0.620 114 A CB -0.895 18.066 19.000 -0.065 0.000 0.822 114 A HN 0.602 nan 8.150 nan 0.000 0.443 115 A N -0.058 122.714 122.820 -0.080 0.000 1.883 115 A HA 0.077 4.264 4.320 -0.221 0.000 0.217 115 A C 2.546 180.081 177.584 -0.081 0.000 1.186 115 A CA 2.476 54.468 52.037 -0.076 0.000 0.624 115 A CB -1.163 17.782 19.000 -0.092 0.000 0.822 115 A HN 1.145 nan 8.150 nan 0.000 0.444 116 A N -0.709 122.027 122.820 -0.139 0.000 1.902 116 A HA -0.014 4.173 4.320 -0.221 0.000 0.217 116 A C 2.247 179.851 177.584 0.033 0.000 1.181 116 A CA 1.885 53.820 52.037 -0.170 0.000 0.623 116 A CB -0.981 17.840 19.000 -0.298 0.000 0.818 116 A HN 0.436 nan 8.150 nan 0.000 0.443 117 V N -0.142 119.757 119.914 -0.026 0.000 2.343 117 V HA -0.242 3.745 4.120 -0.221 0.000 0.247 117 V C 3.034 179.134 176.094 0.009 0.000 1.051 117 V CA 1.887 64.175 62.300 -0.020 0.000 1.036 117 V CB -1.253 30.519 31.823 -0.085 0.000 0.654 117 V HN 0.612 nan 8.190 nan 0.000 0.451 118 A N -0.406 122.414 122.820 0.001 0.000 2.019 118 A HA -0.170 4.017 4.320 -0.221 0.000 0.219 118 A C 2.243 179.854 177.584 0.044 0.000 1.164 118 A CA 2.066 54.110 52.037 0.011 0.000 0.644 118 A CB -0.446 18.553 19.000 -0.002 0.000 0.805 118 A HN 0.531 nan 8.150 nan 0.000 0.449 119 S N -1.586 114.173 115.700 0.098 0.000 2.605 119 S HA 0.394 4.732 4.470 -0.221 0.000 0.217 119 S C 1.208 175.914 174.600 0.177 0.000 0.958 119 S CA 0.636 58.935 58.200 0.165 0.000 0.919 119 S CB 0.162 63.510 63.200 0.247 0.000 0.780 119 S HN 1.605 nan 8.310 nan 0.000 0.507 120 G N 1.023 109.887 108.800 0.107 0.000 2.131 120 G HA2 -0.229 3.598 3.960 -0.221 0.000 0.223 120 G HA3 -0.229 3.598 3.960 -0.221 0.000 0.223 120 G C -0.112 174.721 174.900 -0.111 0.000 0.990 120 G CA -0.584 44.504 45.100 -0.020 0.000 0.671 120 G HN 0.397 nan 8.290 nan 0.000 0.521 121 F N 0.685 120.571 119.950 -0.106 0.000 2.371 121 F HA 0.711 5.102 4.527 -0.226 0.000 0.329 121 F C 1.160 176.790 175.800 -0.285 0.000 1.107 121 F CA -0.640 57.265 58.000 -0.158 0.000 1.137 121 F CB 0.871 39.807 39.000 -0.107 0.000 1.214 121 F HN -0.086 nan 8.300 nan 0.000 0.536 122 M N 3.139 122.525 119.600 -0.358 0.000 2.144 122 M HA 0.309 4.657 4.480 -0.221 0.000 0.356 122 M C -0.944 175.108 176.300 -0.414 0.000 1.217 122 M CA -0.481 54.421 55.300 -0.664 0.000 1.087 122 M CB 1.044 32.627 32.600 -1.695 0.000 1.609 122 M HN 0.133 nan 8.290 nan 0.000 0.467 123 V N 5.516 125.282 119.914 -0.246 0.000 2.370 123 V HA 0.422 4.410 4.120 -0.221 0.000 0.283 123 V C 0.256 176.336 176.094 -0.024 0.000 1.023 123 V CA -0.600 61.646 62.300 -0.090 0.000 0.857 123 V CB 1.559 33.320 31.823 -0.104 0.000 0.985 123 V HN 0.679 nan 8.190 nan 0.000 0.443 124 I N 4.752 125.380 120.570 0.097 0.000 2.281 124 I HA 0.434 4.472 4.170 -0.221 0.000 0.293 124 I C 0.750 176.912 176.117 0.076 0.000 1.085 124 I CA 0.023 61.404 61.300 0.135 0.000 1.257 124 I CB 0.849 38.983 38.000 0.223 0.000 1.430 124 I HN 0.695 nan 8.210 nan 0.000 0.489 125 A N 6.532 129.374 122.820 0.037 0.000 2.276 125 A HA 0.491 4.678 4.320 -0.221 0.000 0.300 125 A C -0.220 177.388 177.584 0.040 0.000 1.235 125 A CA -0.381 51.664 52.037 0.013 0.000 0.867 125 A CB 0.271 19.247 19.000 -0.040 0.000 1.137 125 A HN 0.769 nan 8.150 nan 0.000 0.527 126 C N 3.269 122.595 119.300 0.043 0.000 2.365 126 C HA 0.764 5.091 4.460 -0.221 0.000 0.351 126 C C 0.425 175.424 174.990 0.015 0.000 1.240 126 C CA -0.409 58.632 59.018 0.038 0.000 2.062 126 C CB -0.689 27.082 27.740 0.050 0.000 2.387 126 C HN 0.775 nan 8.230 nan 0.000 0.537 127 I N 0.173 120.754 120.570 0.019 0.000 3.095 127 I HA 1.018 5.056 4.170 -0.221 0.000 0.310 127 I C -0.250 175.891 176.117 0.040 0.000 1.196 127 I CA -0.525 60.798 61.300 0.038 0.000 0.985 127 I CB 2.264 40.298 38.000 0.058 0.000 1.250 127 I HN 0.853 nan 8.210 nan 0.000 0.446 128 G N 2.102 110.950 108.800 0.079 0.000 2.376 128 G HA2 0.356 4.183 3.960 -0.221 0.000 0.302 128 G HA3 0.356 4.183 3.960 -0.221 0.000 0.302 128 G C -2.034 172.941 174.900 0.125 0.000 1.586 128 G CA -0.631 44.505 45.100 0.060 0.000 0.907 128 G HN 1.019 nan 8.290 nan 0.000 0.655 129 E N -0.055 120.280 120.200 0.225 0.000 2.222 129 E HA 0.707 4.924 4.350 -0.221 0.000 0.267 129 E C 0.375 177.118 176.600 0.238 0.000 0.963 129 E CA -0.225 56.302 56.400 0.212 0.000 0.837 129 E CB 1.632 31.456 29.700 0.207 0.000 1.183 129 E HN 0.823 nan 8.360 nan 0.000 0.403 130 T N -0.445 114.201 114.554 0.153 0.000 2.788 130 T HA 0.127 4.344 4.350 -0.221 0.000 0.280 130 T C 1.347 176.158 174.700 0.185 0.000 0.984 130 T CA -0.581 61.590 62.100 0.117 0.000 0.972 130 T CB 0.705 69.592 68.868 0.031 0.000 1.039 130 T HN 0.433 nan 8.240 nan 0.000 0.530 131 L N 0.927 122.251 121.223 0.168 0.000 1.990 131 L HA -0.117 4.090 4.340 -0.221 0.000 0.213 131 L C 2.675 179.582 176.870 0.060 0.000 1.072 131 L CA 1.999 56.944 54.840 0.176 0.000 0.755 131 L CB -1.241 40.885 42.059 0.112 0.000 0.889 131 L HN 0.734 nan 8.230 nan 0.000 0.432 132 Q N -0.154 119.663 119.800 0.028 0.000 2.124 132 Q HA -0.192 4.015 4.340 -0.221 0.000 0.202 132 Q C 2.163 178.161 176.000 -0.003 0.000 0.977 132 Q CA 1.990 57.796 55.803 0.005 0.000 0.850 132 Q CB -0.298 28.441 28.738 0.001 0.000 0.901 132 Q HN 0.646 nan 8.270 nan 0.000 0.429 133 E N -0.252 119.954 120.200 0.011 0.000 2.072 133 E HA -0.179 4.038 4.350 -0.221 0.000 0.190 133 E C 2.001 178.575 176.600 -0.044 0.000 0.982 133 E CA 0.993 57.395 56.400 0.002 0.000 0.803 133 E CB -0.071 29.650 29.700 0.035 0.000 0.755 133 E HN 0.116 nan 8.360 nan 0.000 0.453 134 R N 1.816 122.263 120.500 -0.088 0.000 2.073 134 R HA -0.148 4.059 4.340 -0.221 0.000 0.234 134 R C 1.765 177.929 176.300 -0.227 0.000 1.134 134 R CA 1.799 57.736 56.100 -0.271 0.000 0.952 134 R CB -0.257 29.635 30.300 -0.680 0.000 0.850 134 R HN 0.119 nan 8.270 nan 0.000 0.433 135 E N -0.001 120.110 120.200 -0.148 0.000 2.118 135 E HA -0.142 4.075 4.350 -0.221 0.000 0.195 135 E C 1.376 177.928 176.600 -0.079 0.000 0.992 135 E CA 1.657 57.994 56.400 -0.105 0.000 0.804 135 E CB -0.055 29.613 29.700 -0.052 0.000 0.741 135 E HN 0.574 nan 8.360 nan 0.000 0.458 136 S N -0.821 114.842 115.700 -0.063 0.000 2.631 136 S HA 0.203 4.541 4.470 -0.221 0.000 0.217 136 S C 1.387 175.957 174.600 -0.049 0.000 0.958 136 S CA 0.190 58.363 58.200 -0.045 0.000 0.920 136 S CB 0.506 63.689 63.200 -0.028 0.000 0.776 136 S HN 0.354 nan 8.310 nan 0.000 0.517 137 G N 2.032 110.788 108.800 -0.072 0.000 2.198 137 G HA2 -0.293 3.534 3.960 -0.221 0.000 0.260 137 G HA3 -0.293 3.534 3.960 -0.221 0.000 0.260 137 G C 0.511 175.382 174.900 -0.048 0.000 1.025 137 G CA 0.264 45.324 45.100 -0.068 0.000 0.769 137 G HN 0.589 nan 8.290 nan 0.000 0.507 138 R N -0.348 120.127 120.500 -0.043 0.000 2.466 138 R HA 0.206 4.414 4.340 -0.221 0.000 0.279 138 R C 2.092 178.383 176.300 -0.015 0.000 0.976 138 R CA 0.487 56.574 56.100 -0.022 0.000 1.081 138 R CB -0.014 30.279 30.300 -0.012 0.000 1.215 138 R HN 0.336 nan 8.270 nan 0.000 0.546 139 T N 1.351 115.888 114.554 -0.028 0.000 2.635 139 T HA -0.259 3.958 4.350 -0.221 0.000 0.267 139 T C 2.091 176.795 174.700 0.007 0.000 1.040 139 T CA 1.935 64.036 62.100 0.002 0.000 1.156 139 T CB -0.137 68.719 68.868 -0.021 0.000 0.863 139 T HN 0.417 nan 8.240 nan 0.000 0.430 140 A N 0.826 123.638 122.820 -0.014 0.000 1.865 140 A HA -0.074 4.113 4.320 -0.221 0.000 0.217 140 A C 2.617 180.187 177.584 -0.022 0.000 1.191 140 A CA 1.851 53.877 52.037 -0.018 0.000 0.623 140 A CB -1.277 17.717 19.000 -0.010 0.000 0.826 140 A HN 0.357 nan 8.150 nan 0.000 0.444 141 V N -0.314 119.593 119.914 -0.012 0.000 2.343 141 V HA -0.195 3.792 4.120 -0.221 0.000 0.247 141 V C 2.366 178.447 176.094 -0.022 0.000 1.051 141 V CA 2.514 64.807 62.300 -0.012 0.000 1.036 141 V CB -0.454 31.368 31.823 -0.001 0.000 0.654 141 V HN 0.317 nan 8.190 nan 0.000 0.451 142 V N -0.247 119.663 119.914 -0.007 0.000 2.244 142 V HA -0.191 3.796 4.120 -0.221 0.000 0.244 142 V C 2.520 178.608 176.094 -0.011 0.000 1.042 142 V CA 2.195 64.497 62.300 0.003 0.000 1.006 142 V CB -0.491 31.352 31.823 0.034 0.000 0.641 142 V HN 0.442 nan 8.190 nan 0.000 0.446 143 V N -0.078 119.838 119.914 0.003 0.000 2.332 143 V HA -0.263 3.724 4.120 -0.221 0.000 0.248 143 V C 2.290 178.304 176.094 -0.133 0.000 1.055 143 V CA 2.047 64.343 62.300 -0.007 0.000 1.038 143 V CB -0.568 31.276 31.823 0.035 0.000 0.651 143 V HN 0.444 nan 8.190 nan 0.000 0.450 144 L N -0.528 120.577 121.223 -0.197 0.000 2.141 144 L HA -0.128 4.080 4.340 -0.221 0.000 0.209 144 L C 2.575 179.191 176.870 -0.424 0.000 1.094 144 L CA 1.676 56.253 54.840 -0.439 0.000 0.763 144 L CB -0.985 40.849 42.059 -0.376 0.000 0.908 144 L HN 0.343 nan 8.230 nan 0.000 0.437 145 T N -0.833 113.600 114.554 -0.202 0.000 2.788 145 T HA -0.199 4.018 4.350 -0.221 0.000 0.268 145 T C 1.905 176.532 174.700 -0.123 0.000 1.044 145 T CA 1.184 63.208 62.100 -0.127 0.000 1.139 145 T CB -0.111 68.725 68.868 -0.052 0.000 0.867 145 T HN 0.392 nan 8.240 nan 0.000 0.454 146 Q N 0.149 119.880 119.800 -0.115 0.000 2.046 146 Q HA 0.071 4.278 4.340 -0.221 0.000 0.200 146 Q C 2.336 178.269 176.000 -0.112 0.000 0.975 146 Q CA 1.099 56.855 55.803 -0.079 0.000 0.836 146 Q CB -0.216 28.499 28.738 -0.038 0.000 0.896 146 Q HN 0.473 nan 8.270 nan 0.000 0.428 147 I N 0.238 120.680 120.570 -0.212 0.000 2.439 147 I HA -0.182 3.856 4.170 -0.221 0.000 0.251 147 I C 2.086 178.047 176.117 -0.260 0.000 1.139 147 I CA 0.622 61.787 61.300 -0.224 0.000 1.438 147 I CB -0.080 37.749 38.000 -0.284 0.000 1.085 147 I HN 0.147 nan 8.210 nan 0.000 0.427 148 A N 0.892 123.448 122.820 -0.440 0.000 1.908 148 A HA -0.241 3.946 4.320 -0.221 0.000 0.218 148 A C 2.468 180.098 177.584 0.077 0.000 1.181 148 A CA 1.925 53.904 52.037 -0.097 0.000 0.627 148 A CB -0.994 17.994 19.000 -0.020 0.000 0.818 148 A HN 0.547 nan 8.150 nan 0.000 0.445 149 A N -0.217 122.607 122.820 0.006 0.000 1.902 149 A HA -0.086 4.101 4.320 -0.221 0.000 0.217 149 A C 2.136 179.742 177.584 0.038 0.000 1.181 149 A CA 1.537 53.591 52.037 0.028 0.000 0.623 149 A CB -0.603 18.397 19.000 0.000 0.000 0.818 149 A HN 0.502 nan 8.150 nan 0.000 0.443 150 I N -0.200 120.382 120.570 0.019 0.000 2.163 150 I HA -0.306 3.732 4.170 -0.221 0.000 0.243 150 I C 2.972 179.127 176.117 0.062 0.000 1.085 150 I CA 1.167 62.467 61.300 0.000 0.000 1.347 150 I CB -0.317 37.659 38.000 -0.041 0.000 1.044 150 I HN 0.356 nan 8.210 nan 0.000 0.408 151 A N 0.411 123.380 122.820 0.249 0.000 1.978 151 A HA -0.285 3.902 4.320 -0.221 0.000 0.220 151 A C 2.325 180.086 177.584 0.295 0.000 1.170 151 A CA 1.961 54.285 52.037 0.477 0.000 0.636 151 A CB -0.584 18.911 19.000 0.825 0.000 0.810 151 A HN 0.382 nan 8.150 nan 0.000 0.448 152 K N -0.514 120.008 120.400 0.204 0.000 2.211 152 K HA -0.138 4.049 4.320 -0.221 0.000 0.204 152 K C 0.976 177.631 176.600 0.092 0.000 1.047 152 K CA 1.373 57.744 56.287 0.141 0.000 0.935 152 K CB 0.047 32.610 32.500 0.106 0.000 0.728 152 K HN 0.206 nan 8.250 nan 0.000 0.452 153 K N 0.214 120.650 120.400 0.061 0.000 2.358 153 K HA 0.197 4.384 4.320 -0.221 0.000 0.197 153 K C -0.081 176.522 176.600 0.005 0.000 1.025 153 K CA 0.153 56.452 56.287 0.021 0.000 1.104 153 K CB 0.475 32.970 32.500 -0.009 0.000 0.855 153 K HN 0.147 nan 8.250 nan 0.000 0.531 154 L N 1.388 122.630 121.223 0.031 0.000 2.342 154 L HA 0.364 4.571 4.340 -0.221 0.000 0.271 154 L C 0.115 177.056 176.870 0.119 0.000 1.008 154 L CA -1.056 53.782 54.840 -0.002 0.000 0.818 154 L CB 1.555 43.500 42.059 -0.191 0.000 1.296 154 L HN -0.242 nan 8.230 nan 0.000 0.427 155 K N 1.287 121.747 120.400 0.099 0.000 2.087 155 K HA 0.194 4.381 4.320 -0.221 0.000 0.255 155 K C 0.528 177.298 176.600 0.283 0.000 0.988 155 K CA -0.590 55.788 56.287 0.152 0.000 0.915 155 K CB 1.519 34.072 32.500 0.088 0.000 1.043 155 K HN 0.464 nan 8.250 nan 0.000 0.457 156 K N 1.337 121.892 120.400 0.258 0.000 2.074 156 K HA -0.214 3.973 4.320 -0.221 0.000 0.209 156 K C 1.624 178.412 176.600 0.314 0.000 1.048 156 K CA 1.863 58.324 56.287 0.290 0.000 0.926 156 K CB -0.133 32.420 32.500 0.088 0.000 0.713 156 K HN 0.616 nan 8.250 nan 0.000 0.444 157 A N 1.252 124.180 122.820 0.180 0.000 2.070 157 A HA -0.154 4.033 4.320 -0.221 0.000 0.220 157 A C 1.471 179.131 177.584 0.127 0.000 1.159 157 A CA 1.755 53.870 52.037 0.129 0.000 0.656 157 A CB -0.354 18.689 19.000 0.072 0.000 0.800 157 A HN 0.420 nan 8.150 nan 0.000 0.453 158 D N -0.913 119.556 120.400 0.115 0.000 2.178 158 D HA -0.157 4.350 4.640 -0.221 0.000 0.202 158 D C 1.350 177.620 176.300 -0.050 0.000 0.974 158 D CA 0.842 54.831 54.000 -0.018 0.000 0.841 158 D CB -0.401 40.329 40.800 -0.116 0.000 0.953 158 D HN 0.747 nan 8.370 nan 0.000 0.478 159 W N 1.800 123.106 121.300 0.009 0.000 2.424 159 W HA -0.036 4.647 4.660 0.039 0.000 0.264 159 W C 2.399 178.921 176.519 0.004 0.000 1.229 159 W CA 0.815 58.170 57.345 0.015 0.000 1.208 159 W CB -0.454 29.023 29.460 0.029 0.000 1.127 159 W HN -0.051 nan 8.180 nan 0.000 0.588 160 A N 0.092 123.013 122.820 0.168 0.000 2.070 160 A HA -0.136 4.052 4.320 -0.221 0.000 0.220 160 A C 1.886 179.477 177.584 0.012 0.000 1.159 160 A CA 1.217 53.307 52.037 0.088 0.000 0.656 160 A CB -0.260 18.776 19.000 0.060 0.000 0.800 160 A HN 0.020 nan 8.150 nan 0.000 0.453 161 K N -0.582 119.791 120.400 -0.043 0.000 2.374 161 K HA 0.305 4.492 4.320 -0.221 0.000 0.196 161 K C -0.258 176.237 176.600 -0.175 0.000 1.023 161 K CA 0.119 56.323 56.287 -0.138 0.000 1.103 161 K CB 0.312 32.727 32.500 -0.141 0.000 0.848 161 K HN 0.278 nan 8.250 nan 0.000 0.528 162 V N 1.236 121.085 119.914 -0.107 0.000 2.581 162 V HA 0.411 4.398 4.120 -0.221 0.000 0.303 162 V C -0.282 175.821 176.094 0.015 0.000 1.041 162 V CA -0.916 61.314 62.300 -0.117 0.000 0.907 162 V CB 2.388 34.038 31.823 -0.288 0.000 0.994 162 V HN -0.235 nan 8.190 nan 0.000 0.442 163 V N 4.957 124.891 119.914 0.032 0.000 2.686 163 V HA 0.497 4.484 4.120 -0.221 0.000 0.306 163 V C -0.718 175.444 176.094 0.113 0.000 1.065 163 V CA -0.558 61.814 62.300 0.120 0.000 0.894 163 V CB 2.112 34.044 31.823 0.181 0.000 1.004 163 V HN 0.579 nan 8.190 nan 0.000 0.424 164 I N 3.663 124.315 120.570 0.136 0.000 2.336 164 I HA 0.622 4.659 4.170 -0.221 0.000 0.292 164 I C 0.511 176.689 176.117 0.101 0.000 0.991 164 I CA -0.262 61.106 61.300 0.113 0.000 1.227 164 I CB 1.570 39.649 38.000 0.132 0.000 1.366 164 I HN 0.732 nan 8.210 nan 0.000 0.466 165 A N 7.082 129.957 122.820 0.093 0.000 2.260 165 A HA 0.401 4.588 4.320 -0.221 0.000 0.314 165 A C -1.042 176.580 177.584 0.064 0.000 1.257 165 A CA -0.459 51.631 52.037 0.088 0.000 0.871 165 A CB 0.368 19.429 19.000 0.102 0.000 1.166 165 A HN 0.578 nan 8.150 nan 0.000 0.522 166 Y N 2.097 122.345 120.300 -0.087 0.000 2.383 166 Y HA 0.404 4.818 4.550 -0.226 0.000 0.344 166 Y C -0.009 175.834 175.900 -0.095 0.000 0.986 166 Y CA -0.271 57.775 58.100 -0.089 0.000 1.175 166 Y CB 0.750 39.117 38.460 -0.156 0.000 1.152 166 Y HN 0.686 nan 8.280 nan 0.000 0.511 167 E N 8.859 128.616 120.200 -0.738 0.000 2.073 167 E HA 0.240 4.457 4.350 -0.221 0.000 0.269 167 E C -2.514 173.554 176.600 -0.887 0.000 0.917 167 E CA -2.316 53.654 56.400 -0.717 0.000 0.757 167 E CB 1.046 30.488 29.700 -0.431 0.000 1.111 167 E HN 0.496 nan 8.360 nan 0.000 0.410 168 P HA -0.041 nan 4.420 nan 0.000 0.252 168 P C 0.792 177.641 177.300 -0.752 0.000 1.694 168 P CA 0.168 62.809 63.100 -0.765 0.000 1.163 168 P CB 0.149 31.366 31.700 -0.804 0.000 1.934 169 V N 2.139 121.835 119.914 -0.363 0.000 2.392 169 V HA -0.209 3.779 4.120 -0.221 0.000 0.249 169 V C 2.015 177.977 176.094 -0.220 0.000 1.059 169 V CA 1.606 63.770 62.300 -0.227 0.000 1.051 169 V CB -1.404 30.380 31.823 -0.066 0.000 0.658 169 V HN 0.618 nan 8.190 nan 0.000 0.455 170 W N 0.814 122.071 121.300 -0.071 0.000 2.662 170 W HA 0.268 4.793 4.660 -0.224 0.000 0.249 170 W C 0.485 176.986 176.519 -0.030 0.000 1.251 170 W CA 0.458 57.775 57.345 -0.047 0.000 1.277 170 W CB -0.843 28.616 29.460 -0.003 0.000 1.140 170 W HN 0.335 nan 8.180 nan 0.000 0.645 179 T N 0.217 114.881 114.554 0.185 0.000 2.929 179 T HA 0.695 4.912 4.350 -0.221 0.000 0.284 179 T C -1.902 172.825 174.700 0.045 0.000 1.014 179 T CA -1.823 60.331 62.100 0.091 0.000 1.051 179 T CB 1.454 70.373 68.868 0.084 0.000 1.028 179 T HN 0.169 nan 8.240 nan 0.000 0.485 180 P HA -0.121 nan 4.420 nan 0.000 0.217 180 P C 2.103 179.386 177.300 -0.029 0.000 1.151 180 P CA 2.183 65.249 63.100 -0.057 0.000 0.849 180 P CB -0.196 31.480 31.700 -0.040 0.000 0.787 181 Q N 0.053 119.858 119.800 0.007 0.000 2.079 181 Q HA -0.246 3.961 4.340 -0.221 0.000 0.200 181 Q C 2.174 178.202 176.000 0.046 0.000 0.974 181 Q CA 1.889 57.702 55.803 0.017 0.000 0.840 181 Q CB -1.711 27.038 28.738 0.019 0.000 0.898 181 Q HN 0.407 nan 8.270 nan 0.000 0.430 182 Q N -0.395 119.462 119.800 0.095 0.000 2.050 182 Q HA -0.028 4.180 4.340 -0.221 0.000 0.202 182 Q C 2.541 178.670 176.000 0.214 0.000 0.980 182 Q CA 1.436 57.338 55.803 0.165 0.000 0.840 182 Q CB -0.258 28.646 28.738 0.278 0.000 0.898 182 Q HN 0.734 nan 8.270 nan 0.000 0.424 183 A N 0.775 123.713 122.820 0.197 0.000 1.898 183 A HA -0.262 3.925 4.320 -0.221 0.000 0.216 183 A C 2.048 179.682 177.584 0.083 0.000 1.181 183 A CA 1.693 53.865 52.037 0.225 0.000 0.620 183 A CB -0.547 18.396 19.000 -0.096 0.000 0.819 183 A HN 0.296 nan 8.150 nan 0.000 0.442 184 Q N 0.417 120.204 119.800 -0.022 0.000 2.084 184 Q HA -0.199 4.008 4.340 -0.221 0.000 0.202 184 Q C 1.891 177.906 176.000 0.025 0.000 0.978 184 Q CA 2.383 58.163 55.803 -0.038 0.000 0.844 184 Q CB -0.441 28.267 28.738 -0.050 0.000 0.898 184 Q HN 0.758 nan 8.270 nan 0.000 0.426 185 E N -0.787 119.432 120.200 0.032 0.000 2.047 185 E HA -0.186 4.031 4.350 -0.221 0.000 0.191 185 E C 1.788 178.386 176.600 -0.003 0.000 0.987 185 E CA 1.050 57.461 56.400 0.018 0.000 0.799 185 E CB -0.298 29.412 29.700 0.017 0.000 0.752 185 E HN 0.446 nan 8.360 nan 0.000 0.449 186 A N 1.281 124.088 122.820 -0.022 0.000 1.865 186 A HA -0.233 3.955 4.320 -0.221 0.000 0.217 186 A C 2.036 179.511 177.584 -0.182 0.000 1.191 186 A CA 1.801 53.700 52.037 -0.230 0.000 0.623 186 A CB -1.158 17.482 19.000 -0.601 0.000 0.826 186 A HN 0.456 nan 8.150 nan 0.000 0.444 187 H N -0.874 118.095 119.070 -0.168 0.000 2.352 187 H HA -0.099 4.328 4.556 -0.216 0.000 0.299 187 H C 2.522 177.827 175.328 -0.038 0.000 1.097 187 H CA 1.146 57.155 56.048 -0.065 0.000 1.311 187 H CB -0.056 29.714 29.762 0.013 0.000 1.377 187 H HN 0.570 nan 8.280 nan 0.000 0.504 188 A N 1.406 124.280 122.820 0.089 0.000 1.930 188 A HA -0.126 4.061 4.320 -0.221 0.000 0.217 188 A C 2.448 180.051 177.584 0.033 0.000 1.175 188 A CA 1.316 53.382 52.037 0.048 0.000 0.627 188 A CB -0.565 18.451 19.000 0.026 0.000 0.815 188 A HN 0.390 nan 8.150 nan 0.000 0.443 189 L N -1.087 120.143 121.223 0.011 0.000 2.156 189 L HA 0.030 4.238 4.340 -0.221 0.000 0.208 189 L C 2.009 178.908 176.870 0.047 0.000 1.095 189 L CA 1.562 56.413 54.840 0.019 0.000 0.770 189 L CB -0.481 41.571 42.059 -0.012 0.000 0.914 189 L HN 0.314 nan 8.230 nan 0.000 0.439 190 I N -0.220 120.356 120.570 0.009 0.000 2.202 190 I HA -0.205 3.833 4.170 -0.221 0.000 0.242 190 I C 2.860 179.051 176.117 0.124 0.000 1.091 190 I CA 1.440 62.767 61.300 0.045 0.000 1.368 190 I CB -0.387 37.597 38.000 -0.028 0.000 1.058 190 I HN 0.279 nan 8.210 nan 0.000 0.410 191 R N 0.411 120.960 120.500 0.081 0.000 2.120 191 R HA -0.129 4.078 4.340 -0.221 0.000 0.234 191 R C 2.425 178.760 176.300 0.059 0.000 1.123 191 R CA 1.382 57.525 56.100 0.073 0.000 0.975 191 R CB -0.036 30.295 30.300 0.052 0.000 0.866 191 R HN 0.211 nan 8.270 nan 0.000 0.446 192 S N -0.360 115.381 115.700 0.069 0.000 2.368 192 S HA -0.165 4.173 4.470 -0.221 0.000 0.224 192 S C 1.129 175.764 174.600 0.057 0.000 1.029 192 S CA 1.158 59.384 58.200 0.044 0.000 0.988 192 S CB -0.271 62.956 63.200 0.045 0.000 0.838 192 S HN 0.553 nan 8.310 nan 0.000 0.462 193 W N 2.007 123.280 121.300 -0.045 0.000 2.358 193 W HA -0.153 4.347 4.660 -0.266 0.000 0.303 193 W C 1.878 178.346 176.519 -0.086 0.000 1.208 193 W CA 1.114 58.430 57.345 -0.048 0.000 1.274 193 W CB -0.486 28.959 29.460 -0.024 0.000 1.138 193 W HN -0.011 nan 8.180 nan 0.000 0.515 194 V N 0.088 120.116 119.914 0.190 0.000 2.255 194 V HA -0.368 3.619 4.120 -0.221 0.000 0.247 194 V C 2.486 178.396 176.094 -0.307 0.000 1.051 194 V CA 2.224 64.461 62.300 -0.105 0.000 1.018 194 V CB -1.601 30.208 31.823 -0.023 0.000 0.641 194 V HN 0.329 nan 8.190 nan 0.000 0.445 195 S N 0.593 116.184 115.700 -0.183 0.000 2.368 195 S HA -0.259 4.079 4.470 -0.221 0.000 0.226 195 S C 2.222 176.678 174.600 -0.241 0.000 1.044 195 S CA 2.562 60.653 58.200 -0.182 0.000 1.062 195 S CB -0.424 62.713 63.200 -0.106 0.000 0.931 195 S HN 0.825 nan 8.310 nan 0.000 0.440 196 S N 0.586 116.123 115.700 -0.272 0.000 2.387 196 S HA 0.122 4.459 4.470 -0.221 0.000 0.226 196 S C 1.746 176.106 174.600 -0.400 0.000 1.026 196 S CA 0.439 58.468 58.200 -0.286 0.000 0.972 196 S CB -0.240 62.818 63.200 -0.237 0.000 0.814 196 S HN 0.382 nan 8.310 nan 0.000 0.477 197 K N 0.449 120.453 120.400 -0.660 0.000 2.284 197 K HA 0.328 4.515 4.320 -0.221 0.000 0.198 197 K C 1.564 177.820 176.600 -0.574 0.000 1.048 197 K CA 0.381 56.215 56.287 -0.755 0.000 0.987 197 K CB 0.007 31.615 32.500 -1.487 0.000 0.800 197 K HN 0.403 nan 8.250 nan 0.000 0.486 198 I N -1.021 119.200 120.570 -0.582 0.000 3.565 198 I HA 0.202 4.239 4.170 -0.221 0.000 0.287 198 I C 0.884 176.783 176.117 -0.363 0.000 1.193 198 I CA 0.437 61.434 61.300 -0.505 0.000 1.402 198 I CB -0.103 37.405 38.000 -0.819 0.000 1.284 198 I HN 0.058 nan 8.210 nan 0.000 0.454 199 G N 0.212 108.817 108.800 -0.326 0.000 2.329 199 G HA2 0.314 4.141 3.960 -0.221 0.000 0.308 199 G HA3 0.314 4.141 3.960 -0.221 0.000 0.308 199 G C 0.248 175.040 174.900 -0.181 0.000 1.587 199 G CA -0.174 44.796 45.100 -0.216 0.000 0.978 199 G HN 0.156 nan 8.290 nan 0.000 0.685 200 A N 0.378 123.121 122.820 -0.128 0.000 1.969 200 A HA 0.082 4.269 4.320 -0.221 0.000 0.218 200 A C 2.085 179.625 177.584 -0.073 0.000 1.169 200 A CA 2.544 54.525 52.037 -0.094 0.000 0.635 200 A CB -0.428 18.529 19.000 -0.071 0.000 0.810 200 A HN 1.026 nan 8.150 nan 0.000 0.445 201 D N 0.024 120.382 120.400 -0.070 0.000 2.123 201 D HA -0.105 4.402 4.640 -0.221 0.000 0.200 201 D C 1.725 178.000 176.300 -0.042 0.000 0.976 201 D CA 1.483 55.456 54.000 -0.044 0.000 0.831 201 D CB -1.056 39.723 40.800 -0.035 0.000 0.974 201 D HN 0.216 nan 8.370 nan 0.000 0.469 202 V N 1.424 121.288 119.914 -0.083 0.000 2.295 202 V HA -0.184 3.803 4.120 -0.221 0.000 0.246 202 V C 2.851 178.904 176.094 -0.069 0.000 1.049 202 V CA 1.851 64.098 62.300 -0.088 0.000 1.024 202 V CB -1.039 30.637 31.823 -0.244 0.000 0.648 202 V HN 0.382 nan 8.190 nan 0.000 0.447 203 A N 0.553 123.310 122.820 -0.105 0.000 1.940 203 A HA -0.155 4.033 4.320 -0.221 0.000 0.219 203 A C 2.374 179.953 177.584 -0.008 0.000 1.176 203 A CA 2.119 54.120 52.037 -0.060 0.000 0.631 203 A CB -1.158 17.797 19.000 -0.075 0.000 0.814 203 A HN 0.556 nan 8.150 nan 0.000 0.446 204 G N -1.169 107.625 108.800 -0.010 0.000 2.448 204 G HA2 -0.061 3.766 3.960 -0.221 0.000 0.218 204 G HA3 -0.061 3.766 3.960 -0.221 0.000 0.218 204 G C 1.324 176.242 174.900 0.030 0.000 1.135 204 G CA 0.771 45.875 45.100 0.007 0.000 0.784 204 G HN 0.508 nan 8.290 nan 0.000 0.543 205 E N -0.478 119.746 120.200 0.039 0.000 2.400 205 E HA 0.096 4.313 4.350 -0.221 0.000 0.195 205 E C 0.501 177.156 176.600 0.092 0.000 1.012 205 E CA -0.445 55.993 56.400 0.063 0.000 0.875 205 E CB 0.180 29.918 29.700 0.063 0.000 0.859 205 E HN 0.322 nan 8.360 nan 0.000 0.498 206 L N 2.445 123.729 121.223 0.100 0.000 2.477 206 L HA 0.075 4.283 4.340 -0.221 0.000 0.272 206 L C -0.173 176.779 176.870 0.136 0.000 1.157 206 L CA -0.010 54.917 54.840 0.145 0.000 0.889 206 L CB 0.306 42.464 42.059 0.165 0.000 1.158 206 L HN -0.296 nan 8.230 nan 0.000 0.473 207 R N 5.717 126.308 120.500 0.152 0.000 2.316 207 R HA 0.438 4.645 4.340 -0.221 0.000 0.314 207 R C -0.733 175.659 176.300 0.154 0.000 1.069 207 R CA 0.265 56.457 56.100 0.153 0.000 0.959 207 R CB 0.168 30.571 30.300 0.171 0.000 0.987 207 R HN 0.616 nan 8.270 nan 0.000 0.446 208 I N 5.465 126.125 120.570 0.149 0.000 2.354 208 I HA 0.257 4.294 4.170 -0.221 0.000 0.286 208 I C -0.324 175.916 176.117 0.205 0.000 1.007 208 I CA -0.531 60.839 61.300 0.118 0.000 1.167 208 I CB 0.849 38.881 38.000 0.053 0.000 1.320 208 I HN 0.280 nan 8.210 nan 0.000 0.458 209 L N 5.570 126.906 121.223 0.188 0.000 2.343 209 L HA 0.383 4.591 4.340 -0.221 0.000 0.275 209 L C -0.619 176.492 176.870 0.401 0.000 1.056 209 L CA -0.915 54.076 54.840 0.252 0.000 0.804 209 L CB 1.044 43.218 42.059 0.191 0.000 1.203 209 L HN 0.457 nan 8.230 nan 0.000 0.440 210 Y N 0.537 121.010 120.300 0.288 0.000 2.383 210 Y HA 0.405 4.823 4.550 -0.221 0.000 0.344 210 Y C 0.832 176.937 175.900 0.340 0.000 0.986 210 Y CA -0.542 57.806 58.100 0.413 0.000 1.175 210 Y CB 1.509 40.123 38.460 0.256 0.000 1.152 210 Y HN 0.613 nan 8.280 nan 0.000 0.511 211 G N 3.960 112.521 108.800 -0.399 0.000 3.393 211 G HA2 0.249 4.076 3.960 -0.221 0.000 0.255 211 G HA3 0.249 4.076 3.960 -0.221 0.000 0.255 211 G C 0.629 175.239 174.900 -0.485 0.000 1.097 211 G CA 0.184 45.115 45.100 -0.280 0.000 0.780 211 G HN 0.971 nan 8.290 nan 0.000 0.540 212 G N 0.301 108.423 108.800 -1.131 0.000 2.489 212 G HA2 0.343 4.171 3.960 -0.221 0.000 0.271 212 G HA3 0.343 4.171 3.960 -0.221 0.000 0.271 212 G C 0.305 175.172 174.900 -0.055 0.000 1.427 212 G CA 0.140 44.889 45.100 -0.585 0.000 1.057 212 G HN 0.302 nan 8.290 nan 0.000 0.532 213 S N -1.478 114.267 115.700 0.074 0.000 2.531 213 S HA 0.451 4.789 4.470 -0.221 0.000 0.279 213 S C -0.349 174.373 174.600 0.204 0.000 1.305 213 S CA -0.482 57.780 58.200 0.103 0.000 1.058 213 S CB 0.108 63.331 63.200 0.037 0.000 0.899 213 S HN 0.648 nan 8.310 nan 0.000 0.493 214 V N 6.366 126.355 119.914 0.125 0.000 2.932 214 V HA 0.545 4.532 4.120 -0.221 0.000 0.307 214 V C -0.261 175.817 176.094 -0.026 0.000 1.147 214 V CA -1.068 61.260 62.300 0.045 0.000 0.951 214 V CB 1.952 33.749 31.823 -0.042 0.000 1.031 214 V HN 1.038 nan 8.190 nan 0.000 0.426 215 N N 1.318 119.982 118.700 -0.060 0.000 3.229 215 N HA 0.394 5.001 4.740 -0.221 0.000 0.315 215 N C 0.908 176.364 175.510 -0.090 0.000 1.520 215 N CA -0.273 52.745 53.050 -0.054 0.000 0.769 215 N CB 2.010 40.487 38.487 -0.017 0.000 1.766 215 N HN 0.664 nan 8.380 nan 0.000 0.618 216 G N -1.150 107.614 108.800 -0.059 0.000 2.535 216 G HA2 -0.162 3.666 3.960 -0.221 0.000 0.218 216 G HA3 -0.162 3.666 3.960 -0.221 0.000 0.218 216 G C 1.476 176.348 174.900 -0.048 0.000 1.122 216 G CA 1.495 46.558 45.100 -0.061 0.000 0.769 216 G HN 0.768 nan 8.290 nan 0.000 0.549 217 K N 1.481 121.860 120.400 -0.036 0.000 2.067 217 K HA 0.004 4.191 4.320 -0.221 0.000 0.203 217 K C 1.959 178.547 176.600 -0.020 0.000 1.048 217 K CA 1.536 57.810 56.287 -0.021 0.000 0.954 217 K CB -0.640 31.854 32.500 -0.010 0.000 0.737 217 K HN 0.549 nan 8.250 nan 0.000 0.444 218 N N -0.282 118.401 118.700 -0.028 0.000 2.282 218 N HA 0.254 4.862 4.740 -0.221 0.000 0.185 218 N C 1.784 177.287 175.510 -0.013 0.000 1.099 218 N CA 0.878 53.920 53.050 -0.014 0.000 0.878 218 N CB 0.123 38.606 38.487 -0.006 0.000 0.993 218 N HN 0.330 nan 8.380 nan 0.000 0.481 219 A N 1.365 124.125 122.820 -0.100 0.000 1.859 219 A HA -0.176 4.011 4.320 -0.221 0.000 0.217 219 A C 2.639 180.303 177.584 0.134 0.000 1.198 219 A CA 3.092 55.008 52.037 -0.203 0.000 0.629 219 A CB -1.336 17.382 19.000 -0.470 0.000 0.830 219 A HN 0.477 nan 8.150 nan 0.000 0.446 220 R N -0.995 119.543 120.500 0.064 0.000 2.105 220 R HA -0.129 4.079 4.340 -0.221 0.000 0.239 220 R C 2.272 178.656 176.300 0.141 0.000 1.135 220 R CA 2.630 58.798 56.100 0.113 0.000 0.967 220 R CB -2.271 28.052 30.300 0.039 0.000 0.861 220 R HN 0.647 nan 8.270 nan 0.000 0.442 221 T N 1.193 115.801 114.554 0.089 0.000 2.737 221 T HA -0.018 4.200 4.350 -0.221 0.000 0.265 221 T C 2.143 176.883 174.700 0.068 0.000 1.038 221 T CA 1.337 63.473 62.100 0.060 0.000 1.144 221 T CB -0.252 68.633 68.868 0.027 0.000 0.866 221 T HN 0.329 nan 8.240 nan 0.000 0.434 222 L N -0.424 120.864 121.223 0.108 0.000 2.046 222 L HA -0.097 4.110 4.340 -0.221 0.000 0.208 222 L C 2.404 179.316 176.870 0.069 0.000 1.077 222 L CA 1.494 56.374 54.840 0.067 0.000 0.747 222 L CB -0.508 41.637 42.059 0.143 0.000 0.896 222 L HN 0.257 nan 8.230 nan 0.000 0.432 223 Y N 0.574 120.956 120.300 0.137 0.000 2.333 223 Y HA -0.243 4.173 4.550 -0.223 0.000 0.290 223 Y C 2.600 178.493 175.900 -0.012 0.000 1.144 223 Y CA 1.142 59.258 58.100 0.025 0.000 1.228 223 Y CB -0.001 38.539 38.460 0.133 0.000 0.985 223 Y HN 0.225 nan 8.280 nan 0.000 0.542 224 Q N 0.228 120.052 119.800 0.040 0.000 2.291 224 Q HA -0.123 4.084 4.340 -0.221 0.000 0.206 224 Q C 0.515 176.440 176.000 -0.125 0.000 0.976 224 Q CA 0.785 56.571 55.803 -0.029 0.000 0.875 224 Q CB -0.510 28.241 28.738 0.022 0.000 0.927 224 Q HN 0.487 nan 8.270 nan 0.000 0.450 225 Q N 0.677 120.384 119.800 -0.155 0.000 2.386 225 Q HA -0.040 4.168 4.340 -0.221 0.000 0.282 225 Q C 1.153 177.038 176.000 -0.191 0.000 1.050 225 Q CA 0.270 55.977 55.803 -0.159 0.000 0.918 225 Q CB 0.351 28.980 28.738 -0.181 0.000 1.266 225 Q HN 0.237 nan 8.270 nan 0.000 0.423 226 R N 1.867 122.291 120.500 -0.126 0.000 2.117 226 R HA -0.163 4.044 4.340 -0.221 0.000 0.243 226 R C -0.051 176.182 176.300 -0.111 0.000 1.143 226 R CA 1.663 57.700 56.100 -0.105 0.000 0.968 226 R CB 0.389 30.654 30.300 -0.059 0.000 0.863 226 R HN 0.577 nan 8.270 nan 0.000 0.444 227 D N -0.034 120.307 120.400 -0.098 0.000 2.479 227 D HA 0.097 4.604 4.640 -0.221 0.000 0.218 227 D C -0.723 175.585 176.300 0.013 0.000 1.177 227 D CA 0.005 53.993 54.000 -0.019 0.000 0.830 227 D CB 1.135 41.970 40.800 0.059 0.000 1.014 227 D HN -0.026 nan 8.370 nan 0.000 0.503 228 V N 1.733 121.527 119.914 -0.201 0.000 2.406 228 V HA 0.159 4.147 4.120 -0.221 0.000 0.272 228 V C 0.534 176.464 176.094 -0.274 0.000 1.043 228 V CA -0.341 61.803 62.300 -0.260 0.000 0.915 228 V CB 1.167 32.717 31.823 -0.456 0.000 0.988 228 V HN 0.018 nan 8.190 nan 0.000 0.466 229 N N 3.438 122.129 118.700 -0.016 0.000 2.275 229 N HA 0.529 5.136 4.740 -0.221 0.000 0.236 229 N C 0.440 176.096 175.510 0.244 0.000 1.154 229 N CA 0.376 53.492 53.050 0.109 0.000 0.866 229 N CB 1.152 39.717 38.487 0.130 0.000 1.093 229 N HN 0.938 nan 8.380 nan 0.000 0.515 230 G N -0.042 108.798 108.800 0.068 0.000 2.302 230 G HA2 0.124 3.951 3.960 -0.221 0.000 0.276 230 G HA3 0.124 3.951 3.960 -0.221 0.000 0.276 230 G C -1.935 172.679 174.900 -0.476 0.000 1.316 230 G CA -1.026 44.010 45.100 -0.106 0.000 0.988 230 G HN 0.026 nan 8.290 nan 0.000 0.479 231 F N -0.806 119.303 119.950 0.266 0.000 2.588 231 F HA 0.731 5.126 4.527 -0.219 0.000 0.310 231 F C -0.294 175.646 175.800 0.233 0.000 1.082 231 F CA -0.811 57.357 58.000 0.280 0.000 0.929 231 F CB 2.305 41.468 39.000 0.271 0.000 1.254 231 F HN 0.469 nan 8.300 nan 0.000 0.455 232 L N 2.905 124.350 121.223 0.370 0.000 2.324 232 L HA 0.891 5.098 4.340 -0.221 0.000 0.274 232 L C -0.644 176.357 176.870 0.218 0.000 1.012 232 L CA -0.169 54.815 54.840 0.240 0.000 0.859 232 L CB 0.074 42.237 42.059 0.174 0.000 1.224 232 L HN 0.715 nan 8.230 nan 0.000 0.429 233 A N 2.939 125.878 122.820 0.198 0.000 2.470 233 A HA 0.958 5.146 4.320 -0.221 0.000 0.271 233 A C 0.095 177.688 177.584 0.015 0.000 1.269 233 A CA -0.229 51.903 52.037 0.158 0.000 0.828 233 A CB 0.419 19.580 19.000 0.269 0.000 1.374 233 A HN 0.743 nan 8.150 nan 0.000 0.454 239 K N 3.995 124.456 120.400 0.103 0.000 2.523 239 K HA 0.613 4.800 4.320 -0.221 0.000 0.257 239 K C -2.151 174.535 176.600 0.143 0.000 0.932 239 K CA -1.597 54.741 56.287 0.086 0.000 0.812 239 K CB 2.480 35.023 32.500 0.071 0.000 1.326 239 K HN -0.034 nan 8.250 nan 0.000 0.433 240 P HA -0.292 nan 4.420 nan 0.000 0.219 240 P C 0.267 177.629 177.300 0.103 0.000 1.151 240 P CA 1.510 64.612 63.100 0.004 0.000 0.850 240 P CB 0.172 31.854 31.700 -0.029 0.000 0.784 241 E N -2.381 117.893 120.200 0.124 0.000 2.489 241 E HA -0.067 4.151 4.350 -0.221 0.000 0.193 241 E C 1.520 178.230 176.600 0.184 0.000 1.057 241 E CA -0.232 56.238 56.400 0.116 0.000 0.866 241 E CB -1.007 28.730 29.700 0.062 0.000 0.916 241 E HN 0.116 nan 8.360 nan 0.000 0.500 242 F N 2.004 122.038 119.950 0.140 0.000 2.192 242 F HA -0.206 4.187 4.527 -0.223 0.000 0.301 242 F C 1.786 177.672 175.800 0.143 0.000 1.079 242 F CA 1.081 59.173 58.000 0.153 0.000 1.303 242 F CB -0.184 38.985 39.000 0.282 0.000 1.024 242 F HN -0.088 nan 8.300 nan 0.000 0.494 243 V N 0.250 120.292 119.914 0.213 0.000 2.469 243 V HA -0.309 3.679 4.120 -0.221 0.000 0.251 243 V C 1.995 178.051 176.094 -0.063 0.000 1.064 243 V CA 2.206 64.552 62.300 0.077 0.000 1.066 243 V CB -0.692 31.244 31.823 0.189 0.000 0.667 243 V HN 0.299 nan 8.190 nan 0.000 0.461 244 D N -0.367 120.004 120.400 -0.048 0.000 2.249 244 D HA 0.024 4.531 4.640 -0.221 0.000 0.205 244 D C 2.119 178.328 176.300 -0.151 0.000 0.962 244 D CA 0.794 54.748 54.000 -0.076 0.000 0.860 244 D CB 0.053 40.827 40.800 -0.044 0.000 0.955 244 D HN 0.383 nan 8.370 nan 0.000 0.505 245 I N 0.876 121.315 120.570 -0.218 0.000 2.226 245 I HA -0.223 3.815 4.170 -0.221 0.000 0.245 245 I C 2.365 178.304 176.117 -0.297 0.000 1.100 245 I CA 0.752 61.861 61.300 -0.319 0.000 1.374 245 I CB -0.155 37.669 38.000 -0.292 0.000 1.057 245 I HN -0.059 nan 8.210 nan 0.000 0.413 246 I N 0.982 121.285 120.570 -0.444 0.000 2.127 246 I HA -0.319 3.719 4.170 -0.221 0.000 0.241 246 I C 2.473 178.517 176.117 -0.121 0.000 1.075 246 I CA 1.639 62.725 61.300 -0.356 0.000 1.334 246 I CB -0.364 37.368 38.000 -0.447 0.000 1.040 246 I HN 0.155 nan 8.210 nan 0.000 0.405 247 K N 0.843 121.184 120.400 -0.098 0.000 2.209 247 K HA -0.103 4.085 4.320 -0.221 0.000 0.204 247 K C 2.125 178.656 176.600 -0.116 0.000 1.048 247 K CA 1.291 57.545 56.287 -0.055 0.000 0.940 247 K CB -0.275 32.195 32.500 -0.049 0.000 0.729 247 K HN 0.331 nan 8.250 nan 0.000 0.451 248 A N 1.632 124.388 122.820 -0.107 0.000 2.070 248 A HA -0.113 4.074 4.320 -0.221 0.000 0.220 248 A C 2.021 179.512 177.584 -0.154 0.000 1.159 248 A CA 1.744 53.739 52.037 -0.071 0.000 0.656 248 A CB -0.796 18.181 19.000 -0.038 0.000 0.800 248 A HN 0.436 nan 8.150 nan 0.000 0.453 249 T N -3.158 111.231 114.554 -0.276 0.000 3.317 249 T HA 0.363 4.580 4.350 -0.221 0.000 0.250 249 T C 0.221 174.534 174.700 -0.646 0.000 1.106 249 T CA 0.334 61.964 62.100 -0.783 0.000 0.986 249 T CB -0.283 68.317 68.868 -0.448 0.000 1.010 249 T HN 0.431 nan 8.240 nan 0.000 0.560 250 Q N 0.000 119.480 119.800 -0.534 0.000 2.315 250 Q HA 0.000 4.207 4.340 -0.221 0.000 0.214 250 Q CA 0.000 55.460 55.803 -0.571 0.000 1.022 250 Q CB 0.000 28.563 28.738 -0.292 0.000 1.108 250 Q HN 0.000 nan 8.270 nan 0.000 0.481