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 3ibz_1_A DATA FIRST_RESID 13 DATA SEQUENCE LTKEXXGLTA VIVGLGWDIR TTTGTDFDLD ASALLLNSGG KVASDAHFIF DATA SEQUENCE FNNLKSPDGS VEHTGDNITG EGEGDDEQIK INLATVPADI EKIVFPVSIY DATA SEQUENCE DAENRQQSFG QVRNAFIRVV NQAGEAEIAR YDLSEDASTE TAXVFGELYR DATA SEQUENCE HGAEWKFRAI GQGYASGLRG IAQDFGVNV 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 13 L HA 0.000 nan 4.340 nan 0.000 0.249 13 L C 0.000 176.875 176.870 0.008 0.000 1.165 13 L CA 0.000 54.844 54.840 0.007 0.000 0.813 13 L CB 0.000 42.063 42.059 0.006 0.000 0.961 14 T N 1.188 115.747 114.554 0.008 0.000 2.824 14 T HA 0.639 4.982 4.350 -0.012 0.000 0.280 14 T C -0.040 174.666 174.700 0.011 0.000 0.995 14 T CA -0.610 61.495 62.100 0.009 0.000 1.009 14 T CB 1.862 70.735 68.868 0.008 0.000 0.955 14 T HN 0.150 nan 8.240 nan 0.000 0.452 15 K N 1.837 122.244 120.400 0.013 0.000 2.288 15 K HA 0.594 4.907 4.320 -0.012 0.000 0.234 15 K C 0.281 176.891 176.600 0.016 0.000 1.037 15 K CA -1.034 55.262 56.287 0.014 0.000 0.914 15 K CB 0.973 33.483 32.500 0.016 0.000 1.197 15 K HN 0.675 nan 8.250 nan 0.000 0.471 20 L N 1.751 123.030 121.223 0.093 0.000 2.559 20 L HA 0.321 4.654 4.340 -0.012 0.000 0.282 20 L C 1.956 178.859 176.870 0.054 0.000 1.232 20 L CA 1.657 56.535 54.840 0.064 0.000 0.885 20 L CB 0.974 43.079 42.059 0.076 0.000 1.131 20 L HN 0.916 nan 8.230 nan 0.000 0.498 21 T N -0.439 114.118 114.554 0.005 0.000 3.010 21 T HA 0.577 4.920 4.350 -0.012 0.000 0.252 21 T C 0.264 174.928 174.700 -0.059 0.000 0.963 21 T CA 0.359 62.451 62.100 -0.014 0.000 0.952 21 T CB 0.368 69.242 68.868 0.011 0.000 1.182 21 T HN 0.652 nan 8.240 nan 0.000 0.495 22 A N 0.775 123.563 122.820 -0.053 0.000 2.427 22 A HA 0.771 5.084 4.320 -0.012 0.000 0.298 22 A C -1.300 176.245 177.584 -0.065 0.000 1.036 22 A CA -0.595 51.404 52.037 -0.063 0.000 0.701 22 A CB 2.105 21.079 19.000 -0.043 0.000 1.250 22 A HN 0.330 nan 8.150 nan 0.000 0.412 23 V N 2.565 122.433 119.914 -0.078 0.000 3.007 23 V HA 0.606 4.719 4.120 -0.012 0.000 0.311 23 V C -0.881 175.157 176.094 -0.093 0.000 1.120 23 V CA -0.397 61.849 62.300 -0.091 0.000 0.980 23 V CB 2.220 33.982 31.823 -0.102 0.000 1.033 23 V HN 0.797 nan 8.190 nan 0.000 0.429 24 I N 2.713 123.216 120.570 -0.111 0.000 2.466 24 I HA 0.506 4.669 4.170 -0.012 0.000 0.289 24 I C -0.799 175.223 176.117 -0.158 0.000 1.026 24 I CA -0.871 60.362 61.300 -0.111 0.000 1.078 24 I CB 2.191 40.145 38.000 -0.075 0.000 1.249 24 I HN 0.227 nan 8.210 nan 0.000 0.429 25 V N 4.612 124.406 119.914 -0.201 0.000 2.439 25 V HA 0.709 4.822 4.120 -0.012 0.000 0.282 25 V C 0.482 176.499 176.094 -0.129 0.000 1.039 25 V CA -0.334 61.830 62.300 -0.228 0.000 0.913 25 V CB 1.470 33.028 31.823 -0.442 0.000 0.983 25 V HN 0.909 nan 8.190 nan 0.000 0.460 26 G N 4.097 112.850 108.800 -0.078 0.000 2.590 26 G HA2 0.650 4.603 3.960 -0.012 0.000 0.310 26 G HA3 0.650 4.603 3.960 -0.012 0.000 0.310 26 G C -1.718 173.126 174.900 -0.094 0.000 1.347 26 G CA -0.503 44.577 45.100 -0.033 0.000 0.963 26 G HN 0.603 nan 8.290 nan 0.000 0.494 27 L N 2.350 123.484 121.223 -0.147 0.000 2.362 27 L HA 0.934 5.266 4.340 -0.012 0.000 0.275 27 L C 0.105 176.796 176.870 -0.299 0.000 0.998 27 L CA -0.354 54.317 54.840 -0.281 0.000 0.820 27 L CB 2.003 44.029 42.059 -0.055 0.000 1.270 27 L HN 0.744 nan 8.230 nan 0.000 0.415 28 G N 3.046 111.360 108.800 -0.810 0.000 2.659 28 G HA2 0.708 4.661 3.960 -0.012 0.000 0.296 28 G HA3 0.708 4.661 3.960 -0.012 0.000 0.296 28 G C -2.193 172.684 174.900 -0.038 0.000 1.369 28 G CA -0.338 44.498 45.100 -0.439 0.000 0.937 28 G HN 0.979 nan 8.290 nan 0.000 0.485 29 W N 0.054 121.287 121.300 -0.112 0.000 2.937 29 W HA 0.690 5.343 4.660 -0.011 0.000 0.360 29 W C -1.819 174.752 176.519 0.086 0.000 1.215 29 W CA -1.061 56.292 57.345 0.013 0.000 1.183 29 W CB 0.991 30.461 29.460 0.015 0.000 1.458 29 W HN 0.420 nan 8.180 nan 0.000 0.574 30 D N 1.437 121.969 120.400 0.220 0.000 2.163 30 D HA 0.414 5.047 4.640 -0.012 0.000 0.248 30 D C 0.234 176.668 176.300 0.222 0.000 1.035 30 D CA -0.460 53.609 54.000 0.115 0.000 0.872 30 D CB 1.772 42.669 40.800 0.161 0.000 1.183 30 D HN 0.407 nan 8.370 nan 0.000 0.445 31 I N 1.131 121.751 120.570 0.084 0.000 2.815 31 I HA -0.058 4.105 4.170 -0.012 0.000 0.291 31 I C 1.401 177.632 176.117 0.190 0.000 1.209 31 I CA 0.173 61.548 61.300 0.125 0.000 1.431 31 I CB 0.364 38.375 38.000 0.019 0.000 1.351 31 I HN 0.090 nan 8.210 nan 0.000 0.585 32 R N 3.515 124.070 120.500 0.091 0.000 2.522 32 R HA -0.007 4.326 4.340 -0.012 0.000 0.284 32 R C 1.058 177.338 176.300 -0.033 0.000 1.032 32 R CA 0.532 56.570 56.100 -0.103 0.000 1.049 32 R CB 0.582 30.481 30.300 -0.668 0.000 0.956 32 R HN 0.870 nan 8.270 nan 0.000 0.422 33 T N -1.028 113.544 114.554 0.030 0.000 3.040 33 T HA -0.015 4.327 4.350 -0.012 0.000 0.252 33 T C 0.951 175.650 174.700 -0.002 0.000 1.064 33 T CA 0.463 62.576 62.100 0.021 0.000 1.110 33 T CB -0.038 68.859 68.868 0.049 0.000 0.921 33 T HN 0.666 nan 8.240 nan 0.000 0.480 34 T N 2.371 116.921 114.554 -0.008 0.000 2.849 34 T HA 0.462 4.805 4.350 -0.012 0.000 0.284 34 T C 0.512 175.183 174.700 -0.047 0.000 1.004 34 T CA -0.404 61.688 62.100 -0.013 0.000 1.021 34 T CB 0.913 69.787 68.868 0.010 0.000 1.013 34 T HN 0.453 nan 8.240 nan 0.000 0.527 35 T N -1.451 113.083 114.554 -0.033 0.000 2.860 35 T HA 0.601 4.944 4.350 -0.012 0.000 0.299 35 T C 0.688 175.354 174.700 -0.056 0.000 1.045 35 T CA -0.021 62.053 62.100 -0.043 0.000 1.071 35 T CB 0.267 69.120 68.868 -0.025 0.000 0.985 35 T HN 1.854 nan 8.240 nan 0.000 0.537 36 G N 0.640 109.400 108.800 -0.065 0.000 2.355 36 G HA2 0.250 4.202 3.960 -0.012 0.000 0.619 36 G HA3 0.250 4.202 3.960 -0.012 0.000 0.619 36 G C -0.448 174.392 174.900 -0.101 0.000 1.337 36 G CA -0.660 44.398 45.100 -0.070 0.000 0.993 36 G HN 0.916 nan 8.290 nan 0.000 0.599 37 T N 2.176 116.682 114.554 -0.080 0.000 2.934 37 T HA 0.277 4.620 4.350 -0.012 0.000 0.306 37 T C 0.636 175.248 174.700 -0.146 0.000 1.042 37 T CA 0.366 62.422 62.100 -0.073 0.000 1.145 37 T CB 0.342 69.192 68.868 -0.029 0.000 0.982 37 T HN 0.496 nan 8.240 nan 0.000 0.544 38 D N 1.103 121.441 120.400 -0.103 0.000 2.390 38 D HA 0.008 4.640 4.640 -0.012 0.000 0.236 38 D C -0.046 176.237 176.300 -0.028 0.000 1.189 38 D CA 0.484 54.414 54.000 -0.117 0.000 0.887 38 D CB 0.327 41.133 40.800 0.011 0.000 1.198 38 D HN 0.304 nan 8.370 nan 0.000 0.444 39 F N 1.123 121.172 119.950 0.164 0.000 2.413 39 F HA 0.125 4.644 4.527 -0.012 0.000 0.359 39 F C 0.930 176.852 175.800 0.204 0.000 1.122 39 F CA -0.761 57.318 58.000 0.132 0.000 1.160 39 F CB 0.267 39.370 39.000 0.172 0.000 1.146 39 F HN -0.020 nan 8.300 nan 0.000 0.514 40 D N 4.542 125.077 120.400 0.226 0.000 2.472 40 D HA 0.360 4.992 4.640 -0.012 0.000 0.234 40 D C -0.939 175.287 176.300 -0.124 0.000 1.088 40 D CA -0.334 53.757 54.000 0.152 0.000 0.882 40 D CB 0.457 41.350 40.800 0.156 0.000 1.037 40 D HN 0.166 nan 8.370 nan 0.000 0.520 41 L N 2.729 123.573 121.223 -0.632 0.000 2.379 41 L HA 0.471 4.804 4.340 -0.012 0.000 0.269 41 L C 0.231 176.924 176.870 -0.294 0.000 1.084 41 L CA -0.160 54.259 54.840 -0.702 0.000 0.802 41 L CB 1.283 42.536 42.059 -1.343 0.000 1.175 41 L HN 0.265 nan 8.230 nan 0.000 0.448 42 D N 1.125 121.508 120.400 -0.029 0.000 2.780 42 D HA 0.599 5.232 4.640 -0.012 0.000 0.242 42 D C -0.937 175.504 176.300 0.236 0.000 1.135 42 D CA -0.323 53.795 54.000 0.198 0.000 0.859 42 D CB 2.275 43.276 40.800 0.336 0.000 1.530 42 D HN 0.562 nan 8.370 nan 0.000 0.493 43 A N 1.327 124.339 122.820 0.320 0.000 2.305 43 A HA 0.723 5.035 4.320 -0.012 0.000 0.322 43 A C 0.111 177.934 177.584 0.399 0.000 1.187 43 A CA -0.326 51.882 52.037 0.286 0.000 0.825 43 A CB 0.754 19.846 19.000 0.153 0.000 1.164 43 A HN 0.516 nan 8.150 nan 0.000 0.498 44 S N 0.237 116.155 115.700 0.363 0.000 2.720 44 S HA 0.939 5.402 4.470 -0.012 0.000 0.287 44 S C -0.526 174.280 174.600 0.344 0.000 1.168 44 S CA -0.198 58.222 58.200 0.367 0.000 0.832 44 S CB 1.615 65.027 63.200 0.354 0.000 1.166 44 S HN 2.248 nan 8.310 nan 0.000 0.493 45 A N 0.211 123.184 122.820 0.255 0.000 2.520 45 A HA 0.770 5.083 4.320 -0.012 0.000 0.298 45 A C -1.695 175.916 177.584 0.044 0.000 1.051 45 A CA -0.717 51.344 52.037 0.041 0.000 0.690 45 A CB 1.086 20.130 19.000 0.074 0.000 1.281 45 A HN 0.795 nan 8.150 nan 0.000 0.402 46 L N 1.993 123.116 121.223 -0.166 0.000 2.349 46 L HA 0.485 4.818 4.340 -0.012 0.000 0.278 46 L C -1.273 175.505 176.870 -0.153 0.000 0.996 46 L CA -0.550 54.217 54.840 -0.122 0.000 0.825 46 L CB 1.706 43.566 42.059 -0.332 0.000 1.243 46 L HN 0.592 nan 8.230 nan 0.000 0.412 47 L N 5.118 126.338 121.223 -0.004 0.000 2.260 47 L HA 0.457 4.790 4.340 -0.012 0.000 0.289 47 L C -0.252 176.615 176.870 -0.005 0.000 1.057 47 L CA 0.227 55.079 54.840 0.019 0.000 0.811 47 L CB 0.729 42.875 42.059 0.144 0.000 1.184 47 L HN 0.386 nan 8.230 nan 0.000 0.429 48 L N 2.955 124.167 121.223 -0.019 0.000 2.334 48 L HA 0.542 4.875 4.340 -0.012 0.000 0.275 48 L C 0.220 177.094 176.870 0.007 0.000 1.036 48 L CA -1.023 53.813 54.840 -0.007 0.000 0.807 48 L CB 1.438 43.499 42.059 0.003 0.000 1.231 48 L HN 0.652 nan 8.230 nan 0.000 0.438 49 N N -0.330 118.367 118.700 -0.006 0.000 2.374 49 N HA 0.039 4.772 4.740 -0.012 0.000 0.284 49 N C 0.812 176.327 175.510 0.007 0.000 1.280 49 N CA -0.162 52.884 53.050 -0.007 0.000 0.963 49 N CB 0.186 38.659 38.487 -0.023 0.000 1.141 49 N HN 0.582 nan 8.380 nan 0.000 0.565 50 S N -3.315 112.384 115.700 -0.002 0.000 2.474 50 S HA 0.034 4.497 4.470 -0.012 0.000 0.235 50 S C 1.587 176.187 174.600 -0.000 0.000 0.997 50 S CA 0.423 58.620 58.200 -0.004 0.000 0.949 50 S CB -1.086 62.106 63.200 -0.014 0.000 0.766 50 S HN 0.792 nan 8.310 nan 0.000 0.517 51 G N 0.348 109.149 108.800 0.002 0.000 3.088 51 G HA2 0.432 4.385 3.960 -0.012 0.000 0.212 51 G HA3 0.432 4.385 3.960 -0.012 0.000 0.212 51 G C 1.025 175.937 174.900 0.019 0.000 1.173 51 G CA -0.089 45.013 45.100 0.004 0.000 0.779 51 G HN 1.267 nan 8.290 nan 0.000 0.540 52 G N -0.279 108.545 108.800 0.040 0.000 2.160 52 G HA2 -0.290 3.662 3.960 -0.012 0.000 0.251 52 G HA3 -0.290 3.662 3.960 -0.012 0.000 0.251 52 G C 0.250 175.231 174.900 0.135 0.000 1.008 52 G CA 0.744 45.899 45.100 0.092 0.000 0.724 52 G HN 0.753 nan 8.290 nan 0.000 0.514 53 K N 0.055 120.501 120.400 0.077 0.000 2.208 53 K HA 0.676 4.988 4.320 -0.012 0.000 0.247 53 K C 1.035 177.665 176.600 0.050 0.000 0.953 53 K CA -0.475 55.855 56.287 0.072 0.000 0.837 53 K CB 1.888 34.405 32.500 0.028 0.000 1.131 53 K HN 0.529 nan 8.250 nan 0.000 0.431 54 V N 1.395 121.341 119.914 0.053 0.000 2.655 54 V HA 0.139 4.252 4.120 -0.012 0.000 0.300 54 V C 1.220 177.315 176.094 0.002 0.000 1.044 54 V CA 0.385 62.704 62.300 0.032 0.000 1.095 54 V CB 0.604 32.463 31.823 0.061 0.000 0.952 54 V HN 0.954 nan 8.190 nan 0.000 0.485 55 A N 3.442 126.213 122.820 -0.083 0.000 2.019 55 A HA 0.191 4.503 4.320 -0.012 0.000 0.219 55 A C 1.321 178.852 177.584 -0.089 0.000 1.164 55 A CA 1.555 53.471 52.037 -0.202 0.000 0.644 55 A CB -0.508 18.162 19.000 -0.551 0.000 0.805 55 A HN 1.861 nan 8.150 nan 0.000 0.449 56 S N -3.306 112.446 115.700 0.086 0.000 2.636 56 S HA 0.354 4.817 4.470 -0.012 0.000 0.268 56 S C -0.434 174.292 174.600 0.210 0.000 1.159 56 S CA -0.125 58.183 58.200 0.180 0.000 0.815 56 S CB 0.316 63.676 63.200 0.268 0.000 1.130 56 S HN 0.012 nan 8.310 nan 0.000 0.471 57 D N 1.087 121.580 120.400 0.155 0.000 2.218 57 D HA 0.056 4.689 4.640 -0.012 0.000 0.204 57 D C 1.791 178.205 176.300 0.191 0.000 0.976 57 D CA 1.658 55.752 54.000 0.157 0.000 0.853 57 D CB -0.428 40.444 40.800 0.120 0.000 0.939 57 D HN 0.731 nan 8.370 nan 0.000 0.481 58 A N -0.262 122.646 122.820 0.147 0.000 2.238 58 A HA -0.056 4.257 4.320 -0.012 0.000 0.208 58 A C 0.866 178.408 177.584 -0.070 0.000 1.177 58 A CA 0.348 52.409 52.037 0.039 0.000 0.804 58 A CB -0.539 18.438 19.000 -0.039 0.000 0.823 58 A HN 0.200 nan 8.150 nan 0.000 0.482 59 H N -2.052 117.081 119.070 0.106 0.000 2.538 59 H HA 0.245 4.794 4.556 -0.011 0.000 0.286 59 H C -0.516 174.906 175.328 0.157 0.000 1.035 59 H CA -0.118 55.989 56.048 0.098 0.000 1.169 59 H CB -0.013 29.788 29.762 0.064 0.000 1.417 59 H HN 0.420 nan 8.280 nan 0.000 0.567 60 F N 2.344 122.337 119.950 0.072 0.000 2.334 60 F HA 0.315 4.837 4.527 -0.008 0.000 0.367 60 F C -1.052 174.840 175.800 0.153 0.000 1.115 60 F CA -2.070 55.948 58.000 0.030 0.000 1.116 60 F CB 0.125 39.086 39.000 -0.065 0.000 1.230 60 F HN -0.142 nan 8.300 nan 0.000 0.484 61 I N 9.387 130.016 120.570 0.099 0.000 2.312 61 I HA 0.397 4.560 4.170 -0.012 0.000 0.290 61 I C -0.229 175.877 176.117 -0.018 0.000 1.008 61 I CA -0.756 60.552 61.300 0.013 0.000 1.226 61 I CB -0.202 37.851 38.000 0.088 0.000 1.371 61 I HN 0.654 nan 8.210 nan 0.000 0.468 62 F N 4.199 123.830 119.950 -0.531 0.000 3.169 62 F HA 0.413 4.934 4.527 -0.010 0.000 0.325 62 F C 0.510 175.950 175.800 -0.599 0.000 1.175 62 F CA -1.092 56.545 58.000 -0.605 0.000 0.887 62 F CB 0.561 38.923 39.000 -1.063 0.000 1.457 62 F HN 0.171 nan 8.300 nan 0.000 0.496 63 F N 0.010 119.590 119.950 -0.616 0.000 2.250 63 F HA 0.076 4.596 4.527 -0.010 0.000 0.301 63 F C 1.132 176.449 175.800 -0.806 0.000 1.077 63 F CA 1.277 58.887 58.000 -0.650 0.000 1.348 63 F CB -1.220 37.561 39.000 -0.366 0.000 1.040 63 F HN 0.334 nan 8.300 nan 0.000 0.509 64 N N 0.196 117.974 118.700 -1.538 0.000 2.270 64 N HA 0.041 4.773 4.740 -0.012 0.000 0.198 64 N C -0.648 174.334 175.510 -0.880 0.000 1.117 64 N CA 0.245 52.698 53.050 -0.995 0.000 0.845 64 N CB -0.141 37.891 38.487 -0.758 0.000 0.980 64 N HN 0.390 nan 8.380 nan 0.000 0.486 65 N N 0.181 118.288 118.700 -0.988 0.000 2.827 65 N HA 0.191 4.923 4.740 -0.012 0.000 0.240 65 N C -0.066 175.237 175.510 -0.346 0.000 1.352 65 N CA -0.105 52.654 53.050 -0.485 0.000 0.760 65 N CB 0.341 38.640 38.487 -0.313 0.000 1.426 65 N HN -0.151 nan 8.380 nan 0.000 0.561 66 L N 0.398 121.470 121.223 -0.252 0.000 2.418 66 L HA 0.241 4.574 4.340 -0.012 0.000 0.218 66 L C 0.689 177.534 176.870 -0.042 0.000 1.125 66 L CA 0.649 55.399 54.840 -0.150 0.000 0.835 66 L CB 0.055 42.044 42.059 -0.116 0.000 0.953 66 L HN 0.349 nan 8.230 nan 0.000 0.454 67 K N 0.047 120.407 120.400 -0.066 0.000 2.468 67 K HA 0.291 4.604 4.320 -0.012 0.000 0.252 67 K C -0.218 176.336 176.600 -0.076 0.000 0.932 67 K CA -0.509 55.753 56.287 -0.042 0.000 0.794 67 K CB 1.794 34.272 32.500 -0.037 0.000 1.241 67 K HN -0.054 nan 8.250 nan 0.000 0.428 68 S N 2.872 118.528 115.700 -0.073 0.000 2.579 68 S HA 0.160 4.623 4.470 -0.012 0.000 0.275 68 S C -1.972 172.534 174.600 -0.157 0.000 1.345 68 S CA -0.867 57.234 58.200 -0.165 0.000 1.031 68 S CB 0.949 64.095 63.200 -0.090 0.000 0.892 68 S HN 0.471 nan 8.310 nan 0.000 0.529 69 P HA -0.104 nan 4.420 nan 0.000 0.218 69 P C 0.707 177.993 177.300 -0.024 0.000 1.148 69 P CA 1.565 64.596 63.100 -0.115 0.000 0.822 69 P CB -0.221 31.413 31.700 -0.110 0.000 0.784 70 D N -2.398 118.014 120.400 0.020 0.000 2.312 70 D HA 0.036 4.669 4.640 -0.012 0.000 0.211 70 D C 1.461 177.781 176.300 0.033 0.000 0.964 70 D CA 0.917 54.954 54.000 0.063 0.000 0.877 70 D CB -0.904 39.972 40.800 0.128 0.000 0.924 70 D HN 0.169 nan 8.370 nan 0.000 0.515 71 G N -0.026 108.779 108.800 0.010 0.000 2.176 71 G HA2 -0.376 3.576 3.960 -0.012 0.000 0.253 71 G HA3 -0.376 3.576 3.960 -0.012 0.000 0.253 71 G C 1.245 176.151 174.900 0.010 0.000 0.979 71 G CA 0.737 45.840 45.100 0.005 0.000 0.641 71 G HN 0.645 nan 8.290 nan 0.000 0.530 72 S N -1.379 114.332 115.700 0.020 0.000 2.489 72 S HA 0.464 4.927 4.470 -0.012 0.000 0.228 72 S C 0.720 175.322 174.600 0.005 0.000 0.995 72 S CA 0.948 59.153 58.200 0.009 0.000 0.934 72 S CB 0.590 63.796 63.200 0.010 0.000 0.771 72 S HN 1.004 nan 8.310 nan 0.000 0.522 73 V N 1.511 121.437 119.914 0.020 0.000 2.483 73 V HA 0.574 4.687 4.120 -0.012 0.000 0.297 73 V C -0.702 175.417 176.094 0.040 0.000 1.027 73 V CA -0.664 61.661 62.300 0.042 0.000 0.855 73 V CB 1.656 33.519 31.823 0.067 0.000 0.995 73 V HN 0.427 nan 8.190 nan 0.000 0.424 74 E N 3.142 123.370 120.200 0.047 0.000 2.275 74 E HA 0.353 4.696 4.350 -0.012 0.000 0.270 74 E C -1.461 175.190 176.600 0.086 0.000 0.882 74 E CA -0.724 55.708 56.400 0.053 0.000 0.758 74 E CB 1.560 31.276 29.700 0.027 0.000 1.195 74 E HN 0.807 nan 8.360 nan 0.000 0.419 75 H N 3.087 122.163 119.070 0.009 0.000 2.527 75 H HA 0.107 4.655 4.556 -0.013 0.000 0.321 75 H C 0.754 176.085 175.328 0.006 0.000 1.087 75 H CA 0.637 56.697 56.048 0.021 0.000 1.337 75 H CB 1.635 31.404 29.762 0.011 0.000 1.440 75 H HN 0.705 nan 8.280 nan 0.000 0.490 76 T N 1.090 115.729 114.554 0.141 0.000 3.072 76 T HA 0.233 4.576 4.350 -0.012 0.000 0.266 76 T C 0.879 175.694 174.700 0.192 0.000 1.127 76 T CA 0.405 62.579 62.100 0.123 0.000 1.107 76 T CB 0.078 68.965 68.868 0.033 0.000 0.910 76 T HN 0.813 nan 8.240 nan 0.000 0.513 77 G N 0.378 109.429 108.800 0.418 0.000 2.316 77 G HA2 0.242 4.194 3.960 -0.012 0.000 0.468 77 G HA3 0.242 4.194 3.960 -0.012 0.000 0.468 77 G C -1.975 173.053 174.900 0.213 0.000 1.523 77 G CA -0.772 44.440 45.100 0.186 0.000 0.972 77 G HN 0.235 nan 8.290 nan 0.000 0.667 78 D N 0.397 120.829 120.400 0.052 0.000 2.343 78 D HA 0.327 4.960 4.640 -0.012 0.000 0.255 78 D C 0.106 176.461 176.300 0.090 0.000 1.187 78 D CA -0.151 53.890 54.000 0.068 0.000 0.875 78 D CB 0.765 41.534 40.800 -0.052 0.000 1.136 78 D HN 0.422 nan 8.370 nan 0.000 0.469 79 N N 3.836 122.644 118.700 0.181 0.000 2.419 79 N HA 0.143 4.876 4.740 -0.012 0.000 0.277 79 N C 0.594 176.261 175.510 0.263 0.000 1.006 79 N CA -0.455 52.688 53.050 0.154 0.000 0.923 79 N CB 0.963 39.500 38.487 0.084 0.000 1.140 79 N HN 0.557 nan 8.380 nan 0.000 0.488 80 I N 0.768 121.433 120.570 0.159 0.000 3.976 80 I HA 0.242 4.404 4.170 -0.012 0.000 0.337 80 I C 0.712 176.981 176.117 0.253 0.000 1.359 80 I CA -0.009 61.394 61.300 0.172 0.000 1.098 80 I CB 0.239 38.253 38.000 0.024 0.000 1.027 80 I HN 0.447 nan 8.210 nan 0.000 0.394 81 T N -4.268 110.441 114.554 0.259 0.000 2.992 81 T HA 0.416 4.759 4.350 -0.012 0.000 0.255 81 T C 1.515 176.322 174.700 0.179 0.000 0.938 81 T CA 0.624 62.861 62.100 0.229 0.000 0.895 81 T CB 0.663 69.567 68.868 0.060 0.000 1.221 81 T HN 0.547 nan 8.240 nan 0.000 0.512 82 G N 1.595 110.200 108.800 -0.324 0.000 2.175 82 G HA2 -0.246 3.706 3.960 -0.012 0.000 0.244 82 G HA3 -0.246 3.706 3.960 -0.012 0.000 0.244 82 G C -0.160 174.376 174.900 -0.606 0.000 0.982 82 G CA 0.189 44.545 45.100 -1.240 0.000 0.641 82 G HN 0.862 nan 8.290 nan 0.000 0.527 83 E N 0.579 120.595 120.200 -0.306 0.000 2.465 83 E HA 0.450 4.793 4.350 -0.012 0.000 0.260 83 E C 0.713 177.194 176.600 -0.199 0.000 0.980 83 E CA 1.000 57.287 56.400 -0.187 0.000 0.927 83 E CB 0.060 29.695 29.700 -0.108 0.000 0.934 83 E HN 1.761 nan 8.360 nan 0.000 0.459 84 G N 3.080 111.792 108.800 -0.148 0.000 2.640 84 G HA2 -0.110 3.843 3.960 -0.012 0.000 0.686 84 G HA3 -0.110 3.843 3.960 -0.012 0.000 0.686 84 G C -1.008 173.829 174.900 -0.104 0.000 1.229 84 G CA -0.904 44.128 45.100 -0.114 0.000 0.796 84 G HN 0.458 nan 8.290 nan 0.000 0.654 85 E N 0.091 120.258 120.200 -0.055 0.000 2.318 85 E HA 0.742 5.085 4.350 -0.012 0.000 0.265 85 E C 1.227 177.831 176.600 0.007 0.000 1.069 85 E CA 0.896 57.284 56.400 -0.020 0.000 0.893 85 E CB 1.113 30.806 29.700 -0.012 0.000 1.076 85 E HN 2.187 nan 8.360 nan 0.000 0.414 86 G N 2.623 111.464 108.800 0.070 0.000 2.512 86 G HA2 -0.239 3.713 3.960 -0.012 0.000 0.254 86 G HA3 -0.239 3.713 3.960 -0.012 0.000 0.254 86 G C -0.824 174.210 174.900 0.224 0.000 1.199 86 G CA -0.125 45.057 45.100 0.137 0.000 0.941 86 G HN 0.535 nan 8.290 nan 0.000 0.569 87 D N 1.687 122.191 120.400 0.174 0.000 2.343 87 D HA 0.414 5.047 4.640 -0.012 0.000 0.255 87 D C 0.929 177.217 176.300 -0.019 0.000 1.187 87 D CA -0.175 53.883 54.000 0.096 0.000 0.875 87 D CB 1.160 42.003 40.800 0.072 0.000 1.136 87 D HN 0.325 nan 8.370 nan 0.000 0.469 88 D N 1.631 121.973 120.400 -0.097 0.000 2.213 88 D HA -0.015 4.617 4.640 -0.012 0.000 0.205 88 D C 0.121 176.411 176.300 -0.016 0.000 0.961 88 D CA 0.780 54.685 54.000 -0.158 0.000 0.853 88 D CB 0.643 41.130 40.800 -0.521 0.000 0.967 88 D HN 0.505 nan 8.370 nan 0.000 0.496 89 E N 0.363 120.598 120.200 0.059 0.000 2.266 89 E HA 0.453 4.795 4.350 -0.012 0.000 0.268 89 E C -0.577 175.981 176.600 -0.071 0.000 0.879 89 E CA -0.529 55.905 56.400 0.055 0.000 0.762 89 E CB 2.430 32.243 29.700 0.189 0.000 1.199 89 E HN -0.079 nan 8.360 nan 0.000 0.422 90 Q N 1.623 121.323 119.800 -0.165 0.000 2.397 90 Q HA 0.559 4.891 4.340 -0.012 0.000 0.275 90 Q C -0.910 174.922 176.000 -0.280 0.000 1.090 90 Q CA -0.685 55.015 55.803 -0.171 0.000 0.809 90 Q CB 2.730 31.415 28.738 -0.088 0.000 1.362 90 Q HN 0.450 nan 8.270 nan 0.000 0.431 91 I N 2.025 122.480 120.570 -0.192 0.000 2.418 91 I HA 0.357 4.520 4.170 -0.012 0.000 0.287 91 I C -0.564 175.524 176.117 -0.048 0.000 1.008 91 I CA -0.707 60.527 61.300 -0.110 0.000 1.104 91 I CB 1.414 39.418 38.000 0.006 0.000 1.264 91 I HN 0.276 nan 8.210 nan 0.000 0.438 92 K N 7.064 127.451 120.400 -0.021 0.000 2.183 92 K HA 0.662 4.975 4.320 -0.012 0.000 0.274 92 K C -1.056 175.544 176.600 0.001 0.000 1.009 92 K CA -0.655 55.619 56.287 -0.022 0.000 0.888 92 K CB 2.091 34.579 32.500 -0.021 0.000 1.078 92 K HN 0.393 nan 8.250 nan 0.000 0.459 93 I N 2.327 122.887 120.570 -0.017 0.000 2.447 93 I HA 0.108 4.271 4.170 -0.012 0.000 0.287 93 I C -0.380 175.694 176.117 -0.072 0.000 1.023 93 I CA -0.645 60.640 61.300 -0.025 0.000 1.083 93 I CB 1.503 39.501 38.000 -0.003 0.000 1.245 93 I HN 0.433 nan 8.210 nan 0.000 0.434 94 N N 6.634 125.291 118.700 -0.070 0.000 2.558 94 N HA 0.303 5.036 4.740 -0.012 0.000 0.233 94 N C 0.622 176.057 175.510 -0.125 0.000 1.038 94 N CA -0.120 52.885 53.050 -0.074 0.000 0.934 94 N CB 0.831 39.296 38.487 -0.036 0.000 1.175 94 N HN 0.648 nan 8.380 nan 0.000 0.512 95 L N 2.089 123.186 121.223 -0.210 0.000 2.191 95 L HA -0.103 4.230 4.340 -0.012 0.000 0.212 95 L C 2.175 178.985 176.870 -0.100 0.000 1.103 95 L CA 1.093 55.705 54.840 -0.380 0.000 0.769 95 L CB -0.278 41.362 42.059 -0.699 0.000 0.908 95 L HN 0.540 nan 8.230 nan 0.000 0.438 96 A N -0.057 122.752 122.820 -0.017 0.000 1.972 96 A HA -0.180 4.133 4.320 -0.012 0.000 0.219 96 A C 2.209 179.832 177.584 0.066 0.000 1.169 96 A CA 2.095 54.166 52.037 0.057 0.000 0.635 96 A CB -0.668 18.354 19.000 0.038 0.000 0.810 96 A HN 0.498 nan 8.150 nan 0.000 0.446 97 T N -3.239 111.335 114.554 0.035 0.000 3.092 97 T HA 0.385 4.728 4.350 -0.012 0.000 0.258 97 T C 0.171 174.909 174.700 0.063 0.000 1.031 97 T CA -0.077 62.051 62.100 0.047 0.000 0.925 97 T CB -0.398 68.487 68.868 0.029 0.000 1.036 97 T HN -0.038 nan 8.240 nan 0.000 0.544 98 V N 3.985 123.943 119.914 0.072 0.000 2.540 98 V HA 0.201 4.314 4.120 -0.012 0.000 0.297 98 V C -1.872 174.320 176.094 0.163 0.000 1.024 98 V CA -1.389 60.980 62.300 0.115 0.000 1.105 98 V CB 0.151 32.043 31.823 0.114 0.000 0.938 98 V HN 0.353 nan 8.190 nan 0.000 0.482 99 P HA 0.110 nan 4.420 nan 0.000 0.268 99 P C 0.683 178.058 177.300 0.125 0.000 1.208 99 P CA 0.099 63.268 63.100 0.114 0.000 0.777 99 P CB 0.646 32.401 31.700 0.092 0.000 0.875 100 A N 2.246 125.119 122.820 0.088 0.000 1.948 100 A HA -0.265 4.048 4.320 -0.012 0.000 0.220 100 A C 1.906 179.515 177.584 0.041 0.000 1.177 100 A CA 2.359 54.432 52.037 0.061 0.000 0.636 100 A CB -1.412 17.609 19.000 0.036 0.000 0.815 100 A HN 0.640 nan 8.150 nan 0.000 0.449 101 D N -1.250 119.169 120.400 0.032 0.000 2.312 101 D HA -0.039 4.594 4.640 -0.012 0.000 0.211 101 D C 0.275 176.583 176.300 0.013 0.000 0.964 101 D CA 0.322 54.326 54.000 0.007 0.000 0.877 101 D CB -0.064 40.727 40.800 -0.014 0.000 0.924 101 D HN 0.243 nan 8.370 nan 0.000 0.515 102 I N 1.574 122.178 120.570 0.058 0.000 2.352 102 I HA 0.121 4.284 4.170 -0.012 0.000 0.290 102 I C 1.075 177.288 176.117 0.159 0.000 1.036 102 I CA 0.063 61.423 61.300 0.101 0.000 1.336 102 I CB 1.308 39.404 38.000 0.160 0.000 1.407 102 I HN 0.070 nan 8.210 nan 0.000 0.497 103 E N 4.799 125.063 120.200 0.107 0.000 2.372 103 E HA 0.174 4.516 4.350 -0.012 0.000 0.201 103 E C 0.011 176.684 176.600 0.121 0.000 0.938 103 E CA 0.358 56.779 56.400 0.034 0.000 0.944 103 E CB 1.092 30.791 29.700 -0.001 0.000 0.937 103 E HN 0.530 nan 8.360 nan 0.000 0.495 104 K N 0.694 121.218 120.400 0.206 0.000 2.502 104 K HA 0.556 4.869 4.320 -0.012 0.000 0.257 104 K C -0.839 175.849 176.600 0.147 0.000 0.938 104 K CA -0.514 55.918 56.287 0.241 0.000 0.819 104 K CB 2.651 35.221 32.500 0.116 0.000 1.333 104 K HN -0.143 nan 8.250 nan 0.000 0.434 105 I N 2.238 122.860 120.570 0.087 0.000 2.439 105 I HA 0.282 4.444 4.170 -0.012 0.000 0.285 105 I C -0.631 175.211 176.117 -0.459 0.000 1.021 105 I CA -1.114 60.070 61.300 -0.193 0.000 1.091 105 I CB 1.874 39.760 38.000 -0.191 0.000 1.242 105 I HN 0.163 nan 8.210 nan 0.000 0.439 106 V N 6.143 125.713 119.914 -0.573 0.000 2.612 106 V HA 0.418 4.531 4.120 -0.012 0.000 0.301 106 V C -0.694 174.988 176.094 -0.686 0.000 1.046 106 V CA -0.460 61.521 62.300 -0.531 0.000 0.946 106 V CB 1.888 33.374 31.823 -0.562 0.000 1.003 106 V HN 0.381 nan 8.190 nan 0.000 0.459 107 F N 4.404 124.374 119.950 0.033 0.000 2.443 107 F HA 0.487 5.009 4.527 -0.009 0.000 0.369 107 F C -2.345 173.547 175.800 0.155 0.000 1.090 107 F CA -2.573 55.513 58.000 0.142 0.000 1.129 107 F CB 1.168 40.335 39.000 0.279 0.000 1.367 107 F HN 0.301 nan 8.300 nan 0.000 0.465 108 P HA 0.244 nan 4.420 nan 0.000 0.274 108 P C -0.924 176.515 177.300 0.231 0.000 1.237 108 P CA -0.338 62.867 63.100 0.175 0.000 0.793 108 P CB 1.855 33.608 31.700 0.089 0.000 0.977 109 V N 1.328 121.361 119.914 0.198 0.000 2.760 109 V HA 0.732 4.845 4.120 -0.012 0.000 0.309 109 V C -1.001 175.268 176.094 0.291 0.000 1.077 109 V CA -0.256 62.162 62.300 0.196 0.000 0.910 109 V CB 1.876 33.734 31.823 0.059 0.000 1.008 109 V HN 0.822 nan 8.190 nan 0.000 0.424 110 S N 6.068 121.929 115.700 0.268 0.000 2.607 110 S HA 0.716 5.178 4.470 -0.012 0.000 0.273 110 S C -1.036 173.581 174.600 0.028 0.000 1.148 110 S CA -0.873 57.436 58.200 0.182 0.000 0.833 110 S CB 1.705 65.004 63.200 0.165 0.000 1.130 110 S HN 0.705 nan 8.310 nan 0.000 0.470 111 I N 2.341 122.804 120.570 -0.179 0.000 2.321 111 I HA 0.291 4.454 4.170 -0.012 0.000 0.291 111 I C -0.672 175.425 176.117 -0.034 0.000 0.998 111 I CA -0.742 60.434 61.300 -0.207 0.000 1.227 111 I CB 0.866 38.621 38.000 -0.408 0.000 1.368 111 I HN 0.739 nan 8.210 nan 0.000 0.466 112 Y N 6.472 126.722 120.300 -0.084 0.000 2.620 112 Y HA -0.056 4.486 4.550 -0.013 0.000 0.330 112 Y C 0.984 176.858 175.900 -0.043 0.000 1.186 112 Y CA 0.224 58.297 58.100 -0.046 0.000 1.467 112 Y CB 0.166 38.561 38.460 -0.109 0.000 1.262 112 Y HN 0.734 nan 8.280 nan 0.000 0.550 113 D N 2.803 122.789 120.400 -0.689 0.000 2.751 113 D HA -0.261 4.372 4.640 -0.012 0.000 0.233 113 D C 0.873 177.021 176.300 -0.254 0.000 1.149 113 D CA 1.023 54.681 54.000 -0.571 0.000 0.682 113 D CB -0.937 39.395 40.800 -0.781 0.000 1.068 113 D HN 0.756 nan 8.370 nan 0.000 0.429 114 A N -0.061 122.649 122.820 -0.184 0.000 1.930 114 A HA -0.183 4.130 4.320 -0.012 0.000 0.217 114 A C 2.066 179.590 177.584 -0.100 0.000 1.175 114 A CA 1.854 53.811 52.037 -0.133 0.000 0.627 114 A CB -0.275 18.627 19.000 -0.163 0.000 0.815 114 A HN 0.567 nan 8.150 nan 0.000 0.443 115 E N 0.117 120.260 120.200 -0.096 0.000 2.017 115 E HA -0.226 4.117 4.350 -0.012 0.000 0.193 115 E C 1.666 178.231 176.600 -0.059 0.000 0.997 115 E CA 1.373 57.733 56.400 -0.067 0.000 0.804 115 E CB -0.197 29.469 29.700 -0.057 0.000 0.757 115 E HN 0.563 nan 8.360 nan 0.000 0.448 116 N N 0.689 119.345 118.700 -0.073 0.000 2.149 116 N HA -0.156 4.576 4.740 -0.012 0.000 0.188 116 N C 1.707 177.190 175.510 -0.046 0.000 1.019 116 N CA 1.101 54.116 53.050 -0.059 0.000 0.857 116 N CB -0.313 38.131 38.487 -0.073 0.000 0.997 116 N HN 0.200 nan 8.380 nan 0.000 0.426 117 R N 0.703 121.172 120.500 -0.053 0.000 2.299 117 R HA 0.132 4.465 4.340 -0.012 0.000 0.197 117 R C -0.049 176.250 176.300 -0.002 0.000 0.971 117 R CA 0.010 56.097 56.100 -0.022 0.000 1.030 117 R CB 0.013 30.305 30.300 -0.013 0.000 0.932 117 R HN 0.276 nan 8.270 nan 0.000 0.477 118 Q N 0.876 120.667 119.800 -0.016 0.000 2.452 118 Q HA -0.227 4.106 4.340 -0.012 0.000 0.318 118 Q C -0.960 175.045 176.000 0.008 0.000 1.386 118 Q CA 0.727 56.525 55.803 -0.007 0.000 0.872 118 Q CB -1.243 27.497 28.738 0.003 0.000 1.151 118 Q HN 0.481 nan 8.270 nan 0.000 0.417 119 Q N 0.072 119.863 119.800 -0.015 0.000 2.348 119 Q HA 0.730 5.063 4.340 -0.012 0.000 0.271 119 Q C -0.306 175.618 176.000 -0.127 0.000 1.067 119 Q CA -0.281 55.512 55.803 -0.017 0.000 0.839 119 Q CB 2.239 30.995 28.738 0.031 0.000 1.354 119 Q HN 0.360 nan 8.270 nan 0.000 0.447 120 S N -0.476 115.125 115.700 -0.165 0.000 2.607 120 S HA 0.438 4.901 4.470 -0.012 0.000 0.273 120 S C -0.154 174.301 174.600 -0.240 0.000 1.148 120 S CA -0.711 57.348 58.200 -0.235 0.000 0.833 120 S CB 0.297 63.439 63.200 -0.097 0.000 1.130 120 S HN 0.505 nan 8.310 nan 0.000 0.470 121 F N 1.473 121.355 119.950 -0.113 0.000 2.269 121 F HA 0.137 4.656 4.527 -0.013 0.000 0.301 121 F C 2.596 178.319 175.800 -0.128 0.000 1.082 121 F CA 1.630 59.545 58.000 -0.142 0.000 1.360 121 F CB -0.840 38.118 39.000 -0.070 0.000 1.041 121 F HN 0.859 nan 8.300 nan 0.000 0.512 122 G N -0.958 107.902 108.800 0.100 0.000 2.471 122 G HA2 -0.191 3.762 3.960 -0.012 0.000 0.219 122 G HA3 -0.191 3.762 3.960 -0.012 0.000 0.219 122 G C 1.467 176.371 174.900 0.007 0.000 1.125 122 G CA 0.316 45.451 45.100 0.059 0.000 0.775 122 G HN 0.366 nan 8.290 nan 0.000 0.548 123 Q N -0.469 119.295 119.800 -0.059 0.000 2.378 123 Q HA 0.122 4.454 4.340 -0.012 0.000 0.205 123 Q C 0.379 176.267 176.000 -0.187 0.000 0.954 123 Q CA 0.007 55.772 55.803 -0.063 0.000 0.901 123 Q CB 0.474 29.194 28.738 -0.031 0.000 0.981 123 Q HN 0.322 nan 8.270 nan 0.000 0.483 124 V N 2.265 121.960 119.914 -0.365 0.000 2.509 124 V HA 0.167 4.279 4.120 -0.012 0.000 0.284 124 V C 0.292 176.373 176.094 -0.022 0.000 1.047 124 V CA -0.591 61.456 62.300 -0.423 0.000 0.952 124 V CB 1.247 32.784 31.823 -0.477 0.000 0.988 124 V HN 0.186 nan 8.190 nan 0.000 0.469 125 R N 4.014 124.586 120.500 0.119 0.000 2.357 125 R HA 0.278 4.611 4.340 -0.012 0.000 0.296 125 R C 0.322 176.732 176.300 0.184 0.000 1.052 125 R CA -0.291 55.897 56.100 0.147 0.000 0.988 125 R CB 0.314 30.710 30.300 0.161 0.000 1.025 125 R HN 0.831 nan 8.270 nan 0.000 0.469 126 N N -0.231 118.566 118.700 0.162 0.000 2.740 126 N HA -0.188 4.545 4.740 -0.012 0.000 0.248 126 N C -0.899 174.794 175.510 0.305 0.000 1.062 126 N CA 1.144 54.318 53.050 0.206 0.000 0.704 126 N CB -0.804 37.796 38.487 0.189 0.000 0.968 126 N HN 0.729 nan 8.380 nan 0.000 0.547 127 A N 0.601 123.559 122.820 0.231 0.000 2.320 127 A HA 0.626 4.939 4.320 -0.012 0.000 0.287 127 A C 0.118 177.790 177.584 0.147 0.000 1.181 127 A CA -0.323 51.822 52.037 0.180 0.000 0.831 127 A CB 0.062 19.122 19.000 0.100 0.000 1.102 127 A HN 0.388 nan 8.150 nan 0.000 0.513 128 F N 0.853 120.823 119.950 0.033 0.000 2.631 128 F HA 0.799 5.319 4.527 -0.012 0.000 0.308 128 F C -1.215 174.525 175.800 -0.101 0.000 1.097 128 F CA -1.446 56.527 58.000 -0.045 0.000 0.952 128 F CB 1.290 40.273 39.000 -0.030 0.000 1.307 128 F HN 0.493 nan 8.300 nan 0.000 0.450 129 I N 3.095 123.582 120.570 -0.139 0.000 2.647 129 I HA 0.690 4.853 4.170 -0.012 0.000 0.295 129 I C -1.316 174.619 176.117 -0.303 0.000 1.078 129 I CA -0.856 60.222 61.300 -0.371 0.000 1.048 129 I CB 1.846 39.456 38.000 -0.651 0.000 1.239 129 I HN 0.998 nan 8.210 nan 0.000 0.421 130 R N 5.635 126.058 120.500 -0.127 0.000 2.799 130 R HA 0.783 5.116 4.340 -0.012 0.000 0.270 130 R C -2.164 174.154 176.300 0.031 0.000 1.010 130 R CA -0.855 55.259 56.100 0.024 0.000 0.916 130 R CB 2.082 32.447 30.300 0.109 0.000 1.228 130 R HN 0.353 nan 8.270 nan 0.000 0.469 131 V N 1.606 121.514 119.914 -0.009 0.000 2.588 131 V HA 0.602 4.715 4.120 -0.012 0.000 0.304 131 V C -1.344 174.642 176.094 -0.179 0.000 1.042 131 V CA -0.599 61.581 62.300 -0.199 0.000 0.877 131 V CB 2.011 33.494 31.823 -0.566 0.000 0.996 131 V HN 0.622 nan 8.190 nan 0.000 0.425 132 V N 5.858 125.686 119.914 -0.144 0.000 2.540 132 V HA 0.491 4.604 4.120 -0.012 0.000 0.302 132 V C -0.119 175.917 176.094 -0.097 0.000 1.035 132 V CA -0.833 61.408 62.300 -0.099 0.000 0.873 132 V CB 1.967 33.751 31.823 -0.065 0.000 0.992 132 V HN 0.901 nan 8.190 nan 0.000 0.428 133 N N 3.467 122.122 118.700 -0.076 0.000 2.402 133 N HA 0.140 4.873 4.740 -0.012 0.000 0.252 133 N C 0.890 176.373 175.510 -0.045 0.000 1.118 133 N CA 0.245 53.261 53.050 -0.057 0.000 0.945 133 N CB 1.240 39.703 38.487 -0.040 0.000 1.147 133 N HN 0.701 nan 8.380 nan 0.000 0.495 134 Q N 2.188 121.961 119.800 -0.045 0.000 2.226 134 Q HA -0.022 4.311 4.340 -0.012 0.000 0.204 134 Q C -0.006 175.978 176.000 -0.025 0.000 0.975 134 Q CA 0.775 56.557 55.803 -0.036 0.000 0.866 134 Q CB 0.066 28.783 28.738 -0.036 0.000 0.915 134 Q HN 0.726 nan 8.270 nan 0.000 0.440 135 A N 0.267 123.074 122.820 -0.021 0.000 2.655 135 A HA 0.385 4.698 4.320 -0.012 0.000 0.297 135 A C 0.954 178.529 177.584 -0.014 0.000 1.461 135 A CA 0.671 52.700 52.037 -0.014 0.000 1.146 135 A CB -0.887 18.108 19.000 -0.007 0.000 1.108 135 A HN 0.456 nan 8.150 nan 0.000 0.550 136 G N 1.167 109.958 108.800 -0.015 0.000 2.157 136 G HA2 -0.255 3.698 3.960 -0.012 0.000 0.239 136 G HA3 -0.255 3.698 3.960 -0.012 0.000 0.239 136 G C 0.311 175.199 174.900 -0.020 0.000 0.982 136 G CA 0.611 45.701 45.100 -0.016 0.000 0.650 136 G HN 1.267 nan 8.290 nan 0.000 0.527 137 E N -1.753 118.432 120.200 -0.025 0.000 3.426 137 E HA -0.256 4.087 4.350 -0.012 0.000 0.291 137 E C 1.063 177.643 176.600 -0.033 0.000 0.898 137 E CA 0.967 57.349 56.400 -0.030 0.000 0.970 137 E CB -1.356 28.328 29.700 -0.027 0.000 1.489 137 E HN 2.082 nan 8.360 nan 0.000 0.461 138 A N 1.284 124.086 122.820 -0.031 0.000 2.520 138 A HA 0.135 4.448 4.320 -0.012 0.000 0.245 138 A C 0.192 177.751 177.584 -0.041 0.000 1.072 138 A CA 0.348 52.367 52.037 -0.031 0.000 0.761 138 A CB 0.368 19.354 19.000 -0.023 0.000 1.004 138 A HN 0.326 nan 8.150 nan 0.000 0.499 139 E N 1.954 122.130 120.200 -0.041 0.000 2.290 139 E HA 0.257 4.599 4.350 -0.012 0.000 0.277 139 E C 0.428 177.001 176.600 -0.045 0.000 1.035 139 E CA -0.166 56.205 56.400 -0.048 0.000 0.873 139 E CB 0.357 30.032 29.700 -0.042 0.000 1.029 139 E HN 0.633 nan 8.360 nan 0.000 0.419 140 I N 3.084 123.607 120.570 -0.078 0.000 2.480 140 I HA 0.100 4.262 4.170 -0.012 0.000 0.251 140 I C 0.702 176.794 176.117 -0.041 0.000 1.124 140 I CA 0.385 61.637 61.300 -0.079 0.000 1.444 140 I CB 0.217 38.114 38.000 -0.172 0.000 1.098 140 I HN 0.434 nan 8.210 nan 0.000 0.428 141 A N 0.537 123.329 122.820 -0.048 0.000 2.594 141 A HA 0.754 5.067 4.320 -0.012 0.000 0.296 141 A C -0.892 176.813 177.584 0.201 0.000 1.061 141 A CA -0.533 51.563 52.037 0.097 0.000 0.689 141 A CB 1.614 20.680 19.000 0.111 0.000 1.280 141 A HN 0.120 nan 8.150 nan 0.000 0.406 142 R N 0.431 121.081 120.500 0.250 0.000 2.740 142 R HA 0.668 5.001 4.340 -0.012 0.000 0.273 142 R C -2.292 174.162 176.300 0.257 0.000 0.998 142 R CA -0.539 55.680 56.100 0.199 0.000 0.900 142 R CB 1.784 32.126 30.300 0.069 0.000 1.223 142 R HN 0.895 nan 8.270 nan 0.000 0.466 143 Y N 1.704 122.014 120.300 0.016 0.000 2.406 143 Y HA 0.239 4.782 4.550 -0.011 0.000 0.340 143 Y C -1.045 174.836 175.900 -0.031 0.000 0.975 143 Y CA -0.752 57.357 58.100 0.015 0.000 1.056 143 Y CB 1.794 40.244 38.460 -0.016 0.000 1.210 143 Y HN 0.567 nan 8.280 nan 0.000 0.448 144 D N 6.446 126.747 120.400 -0.165 0.000 2.441 144 D HA 0.133 4.766 4.640 -0.012 0.000 0.221 144 D C 0.581 176.896 176.300 0.026 0.000 1.156 144 D CA 0.310 54.288 54.000 -0.038 0.000 0.896 144 D CB 0.689 41.432 40.800 -0.095 0.000 1.028 144 D HN 0.820 nan 8.370 nan 0.000 0.509 145 L N 2.079 123.349 121.223 0.080 0.000 2.056 145 L HA -0.140 4.193 4.340 -0.012 0.000 0.207 145 L C 2.446 179.313 176.870 -0.005 0.000 1.078 145 L CA 0.563 55.363 54.840 -0.067 0.000 0.749 145 L CB -0.327 41.419 42.059 -0.523 0.000 0.901 145 L HN 0.263 nan 8.230 nan 0.000 0.433 146 S N -0.357 115.365 115.700 0.036 0.000 2.370 146 S HA -0.245 4.218 4.470 -0.012 0.000 0.226 146 S C 1.917 176.556 174.600 0.065 0.000 1.033 146 S CA 1.875 60.118 58.200 0.072 0.000 1.011 146 S CB -0.146 63.097 63.200 0.073 0.000 0.852 146 S HN 0.403 nan 8.310 nan 0.000 0.457 147 E N 0.697 120.920 120.200 0.039 0.000 2.166 147 E HA -0.011 4.332 4.350 -0.012 0.000 0.192 147 E C 0.823 177.435 176.600 0.021 0.000 0.967 147 E CA 0.872 57.285 56.400 0.021 0.000 0.840 147 E CB 0.093 29.788 29.700 -0.009 0.000 0.795 147 E HN 0.245 nan 8.360 nan 0.000 0.470 148 D N -0.893 119.515 120.400 0.014 0.000 2.417 148 D HA 0.238 4.871 4.640 -0.012 0.000 0.207 148 D C -0.096 176.323 176.300 0.200 0.000 1.075 148 D CA 0.597 54.611 54.000 0.023 0.000 0.851 148 D CB 1.121 41.775 40.800 -0.243 0.000 0.976 148 D HN 0.162 nan 8.370 nan 0.000 0.505 149 A N 0.191 123.153 122.820 0.236 0.000 2.705 149 A HA 0.313 4.626 4.320 -0.012 0.000 0.294 149 A C 1.548 179.282 177.584 0.251 0.000 1.039 149 A CA -0.263 51.921 52.037 0.244 0.000 1.005 149 A CB 0.195 19.293 19.000 0.163 0.000 1.192 149 A HN -0.124 nan 8.150 nan 0.000 0.513 150 S N 0.306 116.110 115.700 0.173 0.000 2.380 150 S HA -0.180 4.283 4.470 -0.012 0.000 0.229 150 S C 2.126 176.804 174.600 0.131 0.000 1.043 150 S CA 2.427 60.712 58.200 0.142 0.000 1.038 150 S CB -0.187 63.066 63.200 0.089 0.000 0.872 150 S HN 0.925 nan 8.310 nan 0.000 0.456 151 T N -0.516 114.108 114.554 0.117 0.000 3.086 151 T HA 0.191 4.533 4.350 -0.012 0.000 0.250 151 T C 0.224 174.969 174.700 0.075 0.000 1.074 151 T CA -0.180 61.964 62.100 0.074 0.000 0.988 151 T CB 0.077 68.979 68.868 0.057 0.000 0.988 151 T HN 0.069 nan 8.240 nan 0.000 0.530 152 E N 1.893 122.185 120.200 0.154 0.000 2.283 152 E HA 0.325 4.668 4.350 -0.012 0.000 0.271 152 E C 0.884 177.458 176.600 -0.042 0.000 1.031 152 E CA -0.059 56.439 56.400 0.163 0.000 0.868 152 E CB 1.691 31.590 29.700 0.331 0.000 1.094 152 E HN 0.418 nan 8.360 nan 0.000 0.401 153 T N -2.504 111.981 114.554 -0.116 0.000 2.975 153 T HA 0.566 4.909 4.350 -0.012 0.000 0.257 153 T C 0.441 175.015 174.700 -0.211 0.000 1.003 153 T CA 0.312 62.191 62.100 -0.369 0.000 0.932 153 T CB 0.418 69.158 68.868 -0.214 0.000 1.087 153 T HN 0.481 nan 8.240 nan 0.000 0.512 157 F N 4.013 124.008 119.950 0.074 0.000 2.098 157 F HA 0.580 5.100 4.527 -0.012 0.000 0.294 157 F C 1.085 176.994 175.800 0.182 0.000 1.107 157 F CA 1.705 59.744 58.000 0.064 0.000 1.234 157 F CB 0.185 39.261 39.000 0.127 0.000 1.002 157 F HN 0.711 nan 8.300 nan 0.000 0.472 158 G N -0.583 108.197 108.800 -0.033 0.000 2.428 158 G HA2 0.458 4.410 3.960 -0.012 0.000 0.304 158 G HA3 0.458 4.410 3.960 -0.012 0.000 0.304 158 G C -1.943 172.885 174.900 -0.121 0.000 1.303 158 G CA -0.310 44.598 45.100 -0.319 0.000 0.825 158 G HN 0.425 nan 8.290 nan 0.000 0.484 159 E N -0.838 119.122 120.200 -0.400 0.000 2.366 159 E HA 0.612 4.955 4.350 -0.012 0.000 0.278 159 E C -1.462 175.167 176.600 0.047 0.000 0.923 159 E CA -0.972 55.399 56.400 -0.048 0.000 0.761 159 E CB 2.250 31.916 29.700 -0.057 0.000 1.231 159 E HN 0.409 nan 8.360 nan 0.000 0.443 160 L N 2.869 124.322 121.223 0.383 0.000 2.326 160 L HA 0.469 4.802 4.340 -0.012 0.000 0.278 160 L C -0.727 176.483 176.870 0.566 0.000 1.092 160 L CA -0.730 54.395 54.840 0.476 0.000 0.810 160 L CB 0.271 42.597 42.059 0.446 0.000 1.153 160 L HN 0.606 nan 8.230 nan 0.000 0.439 161 Y N 0.401 120.940 120.300 0.398 0.000 2.562 161 Y HA 0.643 5.186 4.550 -0.012 0.000 0.345 161 Y C -0.622 175.260 175.900 -0.031 0.000 1.045 161 Y CA -1.543 56.677 58.100 0.200 0.000 1.028 161 Y CB 1.048 39.542 38.460 0.057 0.000 1.297 161 Y HN 0.334 nan 8.280 nan 0.000 0.463 162 R N 1.371 121.648 120.500 -0.372 0.000 2.438 162 R HA 0.210 4.543 4.340 -0.012 0.000 0.287 162 R C -1.344 174.845 176.300 -0.185 0.000 1.077 162 R CA -0.487 55.212 56.100 -0.668 0.000 1.034 162 R CB 0.298 30.155 30.300 -0.739 0.000 0.993 162 R HN 0.880 nan 8.270 nan 0.000 0.459 163 H N 1.510 120.394 119.070 -0.310 0.000 2.953 163 H HA 0.260 4.809 4.556 -0.012 0.000 0.290 163 H C 0.580 175.824 175.328 -0.140 0.000 1.113 163 H CA 0.755 56.725 56.048 -0.131 0.000 1.454 163 H CB 0.633 30.324 29.762 -0.119 0.000 1.525 163 H HN 0.853 nan 8.280 nan 0.000 0.505 164 G N 2.915 111.543 108.800 -0.286 0.000 2.622 164 G HA2 -0.403 3.550 3.960 -0.012 0.000 0.307 164 G HA3 -0.403 3.550 3.960 -0.012 0.000 0.307 164 G C 1.123 175.928 174.900 -0.157 0.000 1.226 164 G CA 0.493 45.470 45.100 -0.205 0.000 0.997 164 G HN 1.160 nan 8.290 nan 0.000 0.551 165 A N 0.296 123.061 122.820 -0.092 0.000 2.238 165 A HA 0.490 4.803 4.320 -0.012 0.000 0.208 165 A C 1.046 178.596 177.584 -0.057 0.000 1.177 165 A CA 1.740 53.736 52.037 -0.070 0.000 0.804 165 A CB -0.145 18.842 19.000 -0.022 0.000 0.823 165 A HN 0.609 nan 8.150 nan 0.000 0.482 166 E N -2.345 117.816 120.200 -0.065 0.000 2.334 166 E HA 0.465 4.808 4.350 -0.012 0.000 0.256 166 E C -1.524 175.004 176.600 -0.121 0.000 0.958 166 E CA -0.789 55.613 56.400 0.002 0.000 0.821 166 E CB 0.936 30.672 29.700 0.060 0.000 1.269 166 E HN 0.450 nan 8.360 nan 0.000 0.413 167 W N 0.777 122.052 121.300 -0.041 0.000 2.702 167 W HA 0.391 5.043 4.660 -0.014 0.000 0.331 167 W C -0.094 176.311 176.519 -0.190 0.000 1.049 167 W CA -0.459 56.822 57.345 -0.106 0.000 1.230 167 W CB 1.443 30.881 29.460 -0.037 0.000 1.408 167 W HN 0.114 nan 8.180 nan 0.000 0.492 168 K N 1.915 122.191 120.400 -0.207 0.000 2.295 168 K HA 0.610 4.923 4.320 -0.012 0.000 0.239 168 K C -1.520 175.029 176.600 -0.085 0.000 0.991 168 K CA -1.205 54.922 56.287 -0.266 0.000 0.845 168 K CB 2.279 34.443 32.500 -0.560 0.000 1.197 168 K HN 0.298 nan 8.250 nan 0.000 0.441 169 F N 1.520 121.466 119.950 -0.008 0.000 2.450 169 F HA 0.404 4.925 4.527 -0.011 0.000 0.332 169 F C -0.354 175.580 175.800 0.224 0.000 1.093 169 F CA -0.602 57.471 58.000 0.121 0.000 1.003 169 F CB 1.229 40.257 39.000 0.047 0.000 1.151 169 F HN 0.296 nan 8.300 nan 0.000 0.474 170 R N 4.991 125.124 120.500 -0.611 0.000 2.502 170 R HA 0.718 5.051 4.340 -0.012 0.000 0.300 170 R C -1.394 174.452 176.300 -0.756 0.000 0.984 170 R CA -0.775 55.083 56.100 -0.403 0.000 0.882 170 R CB 1.310 31.506 30.300 -0.173 0.000 1.180 170 R HN 0.837 nan 8.270 nan 0.000 0.444 171 A N 4.833 127.458 122.820 -0.326 0.000 2.425 171 A HA 0.287 4.599 4.320 -0.012 0.000 0.249 171 A C 0.530 178.060 177.584 -0.090 0.000 1.084 171 A CA -0.199 51.761 52.037 -0.129 0.000 0.781 171 A CB 0.310 19.408 19.000 0.162 0.000 1.019 171 A HN 0.916 nan 8.150 nan 0.000 0.490 172 I N 1.140 121.686 120.570 -0.040 0.000 3.623 172 I HA 0.275 4.438 4.170 -0.012 0.000 0.253 172 I C 1.574 177.744 176.117 0.087 0.000 1.144 172 I CA 0.667 61.974 61.300 0.010 0.000 1.461 172 I CB -0.160 37.840 38.000 0.001 0.000 1.575 172 I HN 0.911 nan 8.210 nan 0.000 0.445 173 G N 2.765 111.626 108.800 0.102 0.000 2.272 173 G HA2 -0.284 3.669 3.960 -0.012 0.000 0.280 173 G HA3 -0.284 3.669 3.960 -0.012 0.000 0.280 173 G C -0.090 174.849 174.900 0.065 0.000 1.067 173 G CA 0.336 45.472 45.100 0.060 0.000 0.902 173 G HN 0.397 nan 8.290 nan 0.000 0.500 174 Q N 0.368 120.221 119.800 0.089 0.000 2.314 174 Q HA 0.627 4.960 4.340 -0.012 0.000 0.259 174 Q C 0.754 176.818 176.000 0.106 0.000 0.951 174 Q CA 0.245 56.089 55.803 0.069 0.000 0.909 174 Q CB 1.022 29.799 28.738 0.066 0.000 1.236 174 Q HN 0.755 nan 8.270 nan 0.000 0.444 175 G N 2.800 111.616 108.800 0.027 0.000 2.503 175 G HA2 0.404 4.357 3.960 -0.012 0.000 0.257 175 G HA3 0.404 4.357 3.960 -0.012 0.000 0.257 175 G C -1.303 173.542 174.900 -0.092 0.000 1.214 175 G CA -0.127 45.022 45.100 0.082 0.000 0.839 175 G HN 0.611 nan 8.290 nan 0.000 0.559 176 Y N -0.179 120.156 120.300 0.057 0.000 2.386 176 Y HA 0.448 4.990 4.550 -0.015 0.000 0.334 176 Y C 0.917 176.831 175.900 0.023 0.000 1.002 176 Y CA -0.500 57.621 58.100 0.035 0.000 1.068 176 Y CB 2.502 40.986 38.460 0.041 0.000 1.203 176 Y HN 0.633 nan 8.280 nan 0.000 0.443 177 A N 0.997 123.884 122.820 0.112 0.000 2.119 177 A HA -0.056 4.257 4.320 -0.012 0.000 0.216 177 A C 1.586 179.208 177.584 0.063 0.000 1.152 177 A CA 1.373 53.448 52.037 0.064 0.000 0.708 177 A CB -0.369 18.646 19.000 0.024 0.000 0.805 177 A HN 0.639 nan 8.150 nan 0.000 0.460 178 S N -1.251 114.507 115.700 0.097 0.000 2.597 178 S HA 0.470 4.933 4.470 -0.012 0.000 0.224 178 S C 1.041 175.669 174.600 0.046 0.000 0.955 178 S CA 0.473 58.708 58.200 0.059 0.000 0.933 178 S CB -0.768 62.468 63.200 0.060 0.000 0.788 178 S HN 1.873 nan 8.310 nan 0.000 0.488 179 G N 1.436 110.272 108.800 0.060 0.000 2.741 179 G HA2 -0.199 3.754 3.960 -0.012 0.000 0.222 179 G HA3 -0.199 3.754 3.960 -0.012 0.000 0.222 179 G C 0.130 175.044 174.900 0.025 0.000 1.364 179 G CA -0.211 44.911 45.100 0.037 0.000 0.866 179 G HN 0.649 nan 8.290 nan 0.000 0.555 180 L N 0.571 121.822 121.223 0.047 0.000 2.083 180 L HA 0.059 4.392 4.340 -0.012 0.000 0.209 180 L C 2.895 179.732 176.870 -0.055 0.000 1.083 180 L CA 2.966 57.825 54.840 0.031 0.000 0.752 180 L CB -0.622 41.532 42.059 0.157 0.000 0.899 180 L HN 0.731 nan 8.230 nan 0.000 0.433 181 R N -0.748 119.742 120.500 -0.016 0.000 2.091 181 R HA -0.160 4.173 4.340 -0.012 0.000 0.238 181 R C 2.151 178.391 176.300 -0.100 0.000 1.136 181 R CA 1.527 57.591 56.100 -0.061 0.000 0.959 181 R CB -0.781 29.515 30.300 -0.007 0.000 0.856 181 R HN 0.542 nan 8.270 nan 0.000 0.437 182 G N 0.875 109.638 108.800 -0.061 0.000 2.422 182 G HA2 -0.214 3.739 3.960 -0.012 0.000 0.218 182 G HA3 -0.214 3.739 3.960 -0.012 0.000 0.218 182 G C 1.473 176.300 174.900 -0.121 0.000 1.146 182 G CA 0.817 45.889 45.100 -0.047 0.000 0.769 182 G HN 0.277 nan 8.290 nan 0.000 0.547 183 I N 1.385 121.808 120.570 -0.245 0.000 2.142 183 I HA -0.191 3.972 4.170 -0.012 0.000 0.240 183 I C 3.342 179.335 176.117 -0.207 0.000 1.078 183 I CA 1.039 62.107 61.300 -0.387 0.000 1.343 183 I CB -0.379 37.331 38.000 -0.484 0.000 1.046 183 I HN 0.239 nan 8.210 nan 0.000 0.405 184 A N 0.405 123.015 122.820 -0.350 0.000 1.927 184 A HA -0.311 4.002 4.320 -0.012 0.000 0.220 184 A C 2.239 179.664 177.584 -0.264 0.000 1.185 184 A CA 2.050 53.781 52.037 -0.509 0.000 0.639 184 A CB -0.788 17.695 19.000 -0.863 0.000 0.820 184 A HN 0.554 nan 8.150 nan 0.000 0.451 185 Q N -1.195 118.490 119.800 -0.192 0.000 2.167 185 Q HA -0.172 4.161 4.340 -0.012 0.000 0.202 185 Q C 1.830 177.749 176.000 -0.136 0.000 0.970 185 Q CA 1.219 56.943 55.803 -0.132 0.000 0.855 185 Q CB -0.249 28.432 28.738 -0.096 0.000 0.911 185 Q HN 0.773 nan 8.270 nan 0.000 0.438 186 D N 0.302 120.595 120.400 -0.178 0.000 2.123 186 D HA -0.180 4.452 4.640 -0.012 0.000 0.196 186 D C 0.669 176.702 176.300 -0.445 0.000 0.992 186 D CA 1.133 54.947 54.000 -0.311 0.000 0.833 186 D CB -0.016 40.550 40.800 -0.391 0.000 0.954 186 D HN 0.181 nan 8.370 nan 0.000 0.455 187 F N -0.985 118.878 119.950 -0.145 0.000 2.660 187 F HA 0.373 4.894 4.527 -0.009 0.000 0.302 187 F C 1.851 177.577 175.800 -0.124 0.000 1.103 187 F CA 0.382 58.302 58.000 -0.132 0.000 1.340 187 F CB 0.762 39.661 39.000 -0.168 0.000 1.048 187 F HN 0.130 nan 8.300 nan 0.000 0.551 188 G N 0.222 109.009 108.800 -0.021 0.000 2.141 188 G HA2 -0.234 3.719 3.960 -0.012 0.000 0.231 188 G HA3 -0.234 3.719 3.960 -0.012 0.000 0.231 188 G C 0.002 174.884 174.900 -0.030 0.000 0.984 188 G CA -0.082 45.003 45.100 -0.026 0.000 0.660 188 G HN 0.106 nan 8.290 nan 0.000 0.525 189 V N 1.304 121.175 119.914 -0.073 0.000 2.614 189 V HA 0.224 4.337 4.120 -0.012 0.000 0.291 189 V C 0.716 176.778 176.094 -0.055 0.000 1.049 189 V CA -0.619 61.633 62.300 -0.079 0.000 1.038 189 V CB 1.265 32.958 31.823 -0.216 0.000 0.980 189 V HN 0.343 nan 8.190 nan 0.000 0.481 190 N N 3.743 122.438 118.700 -0.009 0.000 2.549 190 N HA 0.267 5.000 4.740 -0.012 0.000 0.267 190 N C -0.464 175.051 175.510 0.008 0.000 1.182 190 N CA 0.308 53.359 53.050 0.002 0.000 1.019 190 N CB 1.069 39.569 38.487 0.022 0.000 1.380 190 N HN 0.519 nan 8.380 nan 0.000 0.505 191 V N 0.000 119.904 119.914 -0.017 0.000 2.409 191 V HA 0.000 4.113 4.120 -0.012 0.000 0.244 191 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 191 V CB 0.000 31.806 31.823 -0.029 0.000 1.184 191 V HN 0.000 nan 8.190 nan 0.000 0.556