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 1ffw_1_A DATA FIRST_RESID 2 DATA SEQUENCE ADKELKFLVV DDFSTMRRIV RNLLKELGFN NVEEAEDGVD ALNKLQAGGY DATA SEQUENCE GFVISDWNMP NMDGLELLKT IRADGAMSAL PVLMVTAEAK KENIIAAAQA DATA SEQUENCE GASGYVVKPF TAATLEEKLN KIFEKLGM 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.498 177.584 -0.144 0.000 1.274 2 A CA 0.000 51.813 52.037 -0.373 0.000 0.836 2 A CB 0.000 18.329 19.000 -1.118 0.000 0.831 3 D N 1.669 122.026 120.400 -0.071 0.000 2.472 3 D HA 0.167 4.809 4.640 0.003 0.000 0.248 3 D C 1.221 177.585 176.300 0.106 0.000 1.174 3 D CA 0.288 54.290 54.000 0.004 0.000 0.883 3 D CB 0.813 41.620 40.800 0.013 0.000 1.149 3 D HN 0.342 nan 8.370 nan 0.000 0.488 4 K N 2.723 123.139 120.400 0.026 0.000 2.280 4 K HA -0.094 4.228 4.320 0.003 0.000 0.202 4 K C 0.646 177.349 176.600 0.173 0.000 1.047 4 K CA 0.839 57.120 56.287 -0.010 0.000 0.942 4 K CB 0.177 32.566 32.500 -0.185 0.000 0.739 4 K HN 0.566 nan 8.250 nan 0.000 0.457 5 E N 1.080 121.359 120.200 0.131 0.000 2.335 5 E HA 0.022 4.374 4.350 0.003 0.000 0.191 5 E C -0.092 176.604 176.600 0.161 0.000 1.077 5 E CA -0.350 56.134 56.400 0.140 0.000 1.010 5 E CB -0.505 29.234 29.700 0.066 0.000 1.141 5 E HN 0.074 nan 8.360 nan 0.000 0.452 6 L N 1.365 122.734 121.223 0.243 0.000 2.453 6 L HA 0.059 4.401 4.340 0.003 0.000 0.272 6 L C 0.290 177.252 176.870 0.152 0.000 1.182 6 L CA 0.312 55.239 54.840 0.144 0.000 0.858 6 L CB 0.524 42.659 42.059 0.127 0.000 1.120 6 L HN -0.199 nan 8.230 nan 0.000 0.474 7 K N 4.469 124.884 120.400 0.025 0.000 2.285 7 K HA 0.294 4.616 4.320 0.003 0.000 0.286 7 K C -1.194 175.473 176.600 0.112 0.000 1.072 7 K CA -0.270 56.046 56.287 0.047 0.000 0.913 7 K CB 0.290 32.680 32.500 -0.183 0.000 1.067 7 K HN 0.452 nan 8.250 nan 0.000 0.479 8 F N 3.902 123.971 119.950 0.197 0.000 2.397 8 F HA 0.378 4.907 4.527 0.003 0.000 0.331 8 F C -0.187 175.806 175.800 0.322 0.000 1.090 8 F CA -0.910 57.236 58.000 0.243 0.000 1.065 8 F CB 1.184 40.234 39.000 0.082 0.000 1.184 8 F HN 0.309 nan 8.300 nan 0.000 0.499 9 L N 3.949 125.438 121.223 0.443 0.000 2.343 9 L HA 0.614 4.955 4.340 0.003 0.000 0.278 9 L C -1.317 175.673 176.870 0.199 0.000 0.996 9 L CA -0.532 54.444 54.840 0.226 0.000 0.831 9 L CB 1.336 43.304 42.059 -0.151 0.000 1.232 9 L HN 0.318 nan 8.230 nan 0.000 0.413 10 V N 6.036 126.054 119.914 0.174 0.000 2.383 10 V HA 0.461 4.583 4.120 0.003 0.000 0.275 10 V C -0.268 175.887 176.094 0.101 0.000 1.036 10 V CA -0.558 61.831 62.300 0.148 0.000 0.889 10 V CB 1.485 33.386 31.823 0.131 0.000 0.985 10 V HN 0.505 nan 8.190 nan 0.000 0.459 11 V N 4.649 124.622 119.914 0.098 0.000 2.378 11 V HA 0.625 4.747 4.120 0.003 0.000 0.288 11 V C -0.451 175.697 176.094 0.090 0.000 1.016 11 V CA -0.310 62.031 62.300 0.068 0.000 0.840 11 V CB 1.480 33.326 31.823 0.038 0.000 0.994 11 V HN 0.938 nan 8.190 nan 0.000 0.431 12 D N 2.763 123.213 120.400 0.083 0.000 2.769 12 D HA 0.134 4.776 4.640 0.003 0.000 0.219 12 D C -0.130 176.215 176.300 0.076 0.000 1.245 12 D CA -0.289 53.779 54.000 0.113 0.000 0.801 12 D CB 2.753 43.646 40.800 0.156 0.000 1.598 12 D HN 0.603 nan 8.370 nan 0.000 0.485 13 D N 1.225 121.665 120.400 0.067 0.000 2.347 13 D HA -0.040 4.601 4.640 0.003 0.000 0.215 13 D C 0.384 176.530 176.300 -0.257 0.000 0.976 13 D CA 0.359 54.303 54.000 -0.093 0.000 0.884 13 D CB -0.132 40.578 40.800 -0.150 0.000 0.915 13 D HN 0.119 nan 8.370 nan 0.000 0.526 14 F N 1.576 121.542 119.950 0.025 0.000 2.404 14 F HA 0.192 4.720 4.527 0.001 0.000 0.354 14 F C 1.895 177.705 175.800 0.017 0.000 1.122 14 F CA -0.764 57.248 58.000 0.019 0.000 1.080 14 F CB 1.888 40.898 39.000 0.017 0.000 1.131 14 F HN -0.175 nan 8.300 nan 0.000 0.471 15 S N 0.131 115.907 115.700 0.128 0.000 2.419 15 S HA -0.177 4.294 4.470 0.003 0.000 0.233 15 S C 1.725 176.384 174.600 0.098 0.000 1.016 15 S CA 1.752 60.005 58.200 0.088 0.000 0.974 15 S CB -0.611 62.619 63.200 0.050 0.000 0.786 15 S HN 0.687 nan 8.310 nan 0.000 0.492 16 T N 1.967 116.598 114.554 0.128 0.000 2.777 16 T HA 0.051 4.403 4.350 0.003 0.000 0.266 16 T C 1.710 176.439 174.700 0.048 0.000 1.040 16 T CA 1.555 63.700 62.100 0.074 0.000 1.141 16 T CB -0.400 68.504 68.868 0.060 0.000 0.868 16 T HN 0.367 nan 8.240 nan 0.000 0.444 17 M N 1.341 120.985 119.600 0.073 0.000 2.159 17 M HA 0.044 4.525 4.480 0.003 0.000 0.263 17 M C 2.100 178.430 176.300 0.050 0.000 1.063 17 M CA 1.367 56.687 55.300 0.035 0.000 1.110 17 M CB -0.397 32.241 32.600 0.064 0.000 1.374 17 M HN -0.019 nan 8.290 nan 0.000 0.411 18 R N -0.970 119.579 120.500 0.082 0.000 2.105 18 R HA -0.136 4.206 4.340 0.003 0.000 0.239 18 R C 2.469 178.801 176.300 0.053 0.000 1.135 18 R CA 1.495 57.641 56.100 0.076 0.000 0.967 18 R CB -0.440 29.905 30.300 0.076 0.000 0.861 18 R HN 0.445 nan 8.270 nan 0.000 0.442 19 R N 0.628 121.153 120.500 0.041 0.000 2.073 19 R HA -0.004 4.338 4.340 0.003 0.000 0.229 19 R C 2.340 178.645 176.300 0.008 0.000 1.120 19 R CA 0.884 57.000 56.100 0.026 0.000 0.967 19 R CB -0.135 30.179 30.300 0.023 0.000 0.862 19 R HN 0.150 nan 8.270 nan 0.000 0.436 20 I N 0.369 120.933 120.570 -0.010 0.000 2.091 20 I HA -0.323 3.848 4.170 0.003 0.000 0.239 20 I C 2.275 178.374 176.117 -0.030 0.000 1.061 20 I CA 1.412 62.686 61.300 -0.043 0.000 1.317 20 I CB -0.355 37.586 38.000 -0.100 0.000 1.031 20 I HN 0.012 nan 8.210 nan 0.000 0.401 21 V N 0.849 120.759 119.914 -0.005 0.000 2.332 21 V HA -0.321 3.801 4.120 0.003 0.000 0.248 21 V C 2.619 178.723 176.094 0.016 0.000 1.055 21 V CA 2.129 64.460 62.300 0.051 0.000 1.038 21 V CB -0.940 30.956 31.823 0.122 0.000 0.651 21 V HN 0.449 nan 8.190 nan 0.000 0.450 22 R N 0.346 120.855 120.500 0.014 0.000 2.081 22 R HA -0.193 4.148 4.340 0.003 0.000 0.235 22 R C 2.145 178.443 176.300 -0.004 0.000 1.131 22 R CA 2.254 58.356 56.100 0.003 0.000 0.960 22 R CB -0.320 29.997 30.300 0.027 0.000 0.856 22 R HN 0.577 nan 8.270 nan 0.000 0.436 23 N N 0.302 119.003 118.700 0.001 0.000 2.120 23 N HA -0.110 4.631 4.740 0.003 0.000 0.188 23 N C 1.775 177.284 175.510 -0.000 0.000 1.024 23 N CA 1.242 54.292 53.050 -0.000 0.000 0.852 23 N CB -0.067 38.418 38.487 -0.004 0.000 1.003 23 N HN 0.171 nan 8.380 nan 0.000 0.424 24 L N 0.195 121.419 121.223 0.002 0.000 2.046 24 L HA -0.145 4.197 4.340 0.003 0.000 0.208 24 L C 1.923 178.799 176.870 0.009 0.000 1.077 24 L CA 0.939 55.791 54.840 0.020 0.000 0.747 24 L CB -0.430 41.668 42.059 0.065 0.000 0.896 24 L HN 0.255 nan 8.230 nan 0.000 0.432 25 L N -0.252 120.947 121.223 -0.039 0.000 2.201 25 L HA -0.219 4.123 4.340 0.003 0.000 0.212 25 L C 2.601 179.495 176.870 0.040 0.000 1.105 25 L CA 1.122 55.915 54.840 -0.078 0.000 0.775 25 L CB -0.326 41.539 42.059 -0.324 0.000 0.913 25 L HN 0.231 nan 8.230 nan 0.000 0.440 26 K N 0.312 120.720 120.400 0.014 0.000 2.103 26 K HA -0.214 4.107 4.320 0.003 0.000 0.204 26 K C 2.005 178.604 176.600 -0.001 0.000 1.052 26 K CA 1.029 57.325 56.287 0.015 0.000 0.945 26 K CB 0.143 32.649 32.500 0.011 0.000 0.722 26 K HN 0.014 nan 8.250 nan 0.000 0.443 27 E N 0.530 120.732 120.200 0.005 0.000 2.265 27 E HA -0.109 4.242 4.350 0.003 0.000 0.196 27 E C 1.166 177.763 176.600 -0.006 0.000 0.996 27 E CA 1.018 57.417 56.400 -0.000 0.000 0.832 27 E CB 0.031 29.736 29.700 0.008 0.000 0.756 27 E HN 0.362 nan 8.360 nan 0.000 0.491 28 L N -1.521 119.711 121.223 0.014 0.000 2.607 28 L HA 0.306 4.647 4.340 0.003 0.000 0.228 28 L C 1.238 177.998 176.870 -0.184 0.000 1.123 28 L CA 0.354 55.198 54.840 0.006 0.000 0.890 28 L CB 0.067 42.228 42.059 0.169 0.000 1.103 28 L HN 0.374 nan 8.230 nan 0.000 0.468 29 G N 0.146 108.836 108.800 -0.184 0.000 2.131 29 G HA2 -0.276 3.686 3.960 0.003 0.000 0.223 29 G HA3 -0.276 3.686 3.960 0.003 0.000 0.223 29 G C -0.182 174.460 174.900 -0.430 0.000 0.990 29 G CA -0.495 44.418 45.100 -0.311 0.000 0.671 29 G HN 0.168 nan 8.290 nan 0.000 0.521 30 F N 1.160 121.091 119.950 -0.032 0.000 2.402 30 F HA 0.505 5.033 4.527 0.003 0.000 0.355 30 F C 1.005 176.792 175.800 -0.023 0.000 1.123 30 F CA -1.179 56.812 58.000 -0.015 0.000 1.021 30 F CB 1.361 40.279 39.000 -0.138 0.000 1.160 30 F HN -0.010 nan 8.300 nan 0.000 0.451 31 N N 1.231 120.046 118.700 0.192 0.000 2.181 31 N HA -0.027 4.714 4.740 0.003 0.000 0.207 31 N C -0.087 175.507 175.510 0.141 0.000 1.182 31 N CA 0.040 53.163 53.050 0.121 0.000 0.893 31 N CB 0.372 38.899 38.487 0.066 0.000 1.032 31 N HN 0.324 nan 8.380 nan 0.000 0.513 32 N N 1.888 120.711 118.700 0.204 0.000 2.719 32 N HA 0.163 4.905 4.740 0.003 0.000 0.243 32 N C -1.404 174.253 175.510 0.245 0.000 1.104 32 N CA 0.069 53.228 53.050 0.181 0.000 0.981 32 N CB 0.157 38.741 38.487 0.162 0.000 1.290 32 N HN -0.192 nan 8.380 nan 0.000 0.513 33 V N 2.222 122.254 119.914 0.198 0.000 2.638 33 V HA 0.468 4.590 4.120 0.003 0.000 0.306 33 V C -0.373 175.840 176.094 0.199 0.000 1.052 33 V CA -0.873 61.567 62.300 0.233 0.000 0.885 33 V CB 2.123 34.041 31.823 0.158 0.000 0.999 33 V HN 0.341 nan 8.190 nan 0.000 0.424 34 E N 2.503 122.860 120.200 0.261 0.000 2.277 34 E HA 0.641 4.993 4.350 0.003 0.000 0.266 34 E C -0.942 175.766 176.600 0.179 0.000 0.901 34 E CA -0.701 55.833 56.400 0.223 0.000 0.782 34 E CB 2.852 32.739 29.700 0.313 0.000 1.228 34 E HN 0.732 nan 8.360 nan 0.000 0.424 35 E N 0.110 120.382 120.200 0.121 0.000 2.263 35 E HA 0.785 5.137 4.350 0.003 0.000 0.264 35 E C -1.040 175.593 176.600 0.054 0.000 0.923 35 E CA -1.128 55.324 56.400 0.086 0.000 0.802 35 E CB 2.189 31.932 29.700 0.072 0.000 1.228 35 E HN 0.466 nan 8.360 nan 0.000 0.417 36 A N 0.977 123.818 122.820 0.036 0.000 2.515 36 A HA 0.282 4.604 4.320 0.003 0.000 0.298 36 A C 0.142 177.732 177.584 0.010 0.000 1.059 36 A CA -0.670 51.373 52.037 0.010 0.000 0.698 36 A CB 1.094 20.084 19.000 -0.018 0.000 1.289 36 A HN 0.842 nan 8.150 nan 0.000 0.404 37 E N 0.449 120.646 120.200 -0.006 0.000 2.318 37 E HA 0.185 4.536 4.350 0.003 0.000 0.193 37 E C -0.101 176.485 176.600 -0.024 0.000 0.998 37 E CA 0.961 57.350 56.400 -0.018 0.000 0.859 37 E CB -0.016 29.663 29.700 -0.036 0.000 0.812 37 E HN 0.711 nan 8.360 nan 0.000 0.492 38 D N -1.997 118.388 120.400 -0.024 0.000 2.713 38 D HA 0.187 4.829 4.640 0.003 0.000 0.306 38 D C 0.903 177.181 176.300 -0.036 0.000 1.299 38 D CA -0.289 53.694 54.000 -0.029 0.000 0.823 38 D CB 0.193 40.970 40.800 -0.038 0.000 1.353 38 D HN -0.122 nan 8.370 nan 0.000 0.447 39 G N -0.404 108.368 108.800 -0.047 0.000 2.476 39 G HA2 -0.237 3.725 3.960 0.003 0.000 0.218 39 G HA3 -0.237 3.725 3.960 0.003 0.000 0.218 39 G C 1.358 176.225 174.900 -0.054 0.000 1.164 39 G CA 1.828 46.894 45.100 -0.058 0.000 0.768 39 G HN 0.360 nan 8.290 nan 0.000 0.560 40 V N 1.390 121.276 119.914 -0.048 0.000 2.233 40 V HA -0.204 3.917 4.120 0.003 0.000 0.247 40 V C 2.514 178.585 176.094 -0.039 0.000 1.050 40 V CA 2.325 64.600 62.300 -0.042 0.000 1.010 40 V CB -0.659 31.142 31.823 -0.036 0.000 0.637 40 V HN 0.401 nan 8.190 nan 0.000 0.444 41 D N 0.163 120.541 120.400 -0.036 0.000 2.158 41 D HA -0.174 4.467 4.640 0.003 0.000 0.197 41 D C 2.068 178.342 176.300 -0.043 0.000 0.995 41 D CA 1.672 55.653 54.000 -0.032 0.000 0.846 41 D CB -0.157 40.627 40.800 -0.026 0.000 0.941 41 D HN 0.406 nan 8.370 nan 0.000 0.456 42 A N 0.046 122.832 122.820 -0.056 0.000 1.873 42 A HA -0.080 4.242 4.320 0.003 0.000 0.215 42 A C 2.509 180.032 177.584 -0.102 0.000 1.186 42 A CA 1.137 53.122 52.037 -0.088 0.000 0.616 42 A CB -0.875 18.076 19.000 -0.082 0.000 0.823 42 A HN 0.345 nan 8.150 nan 0.000 0.442 43 L N -0.279 120.899 121.223 -0.076 0.000 2.042 43 L HA -0.230 4.111 4.340 0.003 0.000 0.210 43 L C 2.480 179.320 176.870 -0.051 0.000 1.076 43 L CA 1.394 56.195 54.840 -0.066 0.000 0.749 43 L CB -0.634 41.395 42.059 -0.051 0.000 0.893 43 L HN 0.388 nan 8.230 nan 0.000 0.432 44 N N 0.328 119.003 118.700 -0.041 0.000 2.120 44 N HA -0.169 4.573 4.740 0.003 0.000 0.188 44 N C 1.775 177.277 175.510 -0.013 0.000 1.024 44 N CA 1.344 54.381 53.050 -0.021 0.000 0.852 44 N CB 0.026 38.503 38.487 -0.016 0.000 1.003 44 N HN 0.297 nan 8.380 nan 0.000 0.424 45 K N 0.157 120.536 120.400 -0.035 0.000 2.155 45 K HA 0.064 4.386 4.320 0.003 0.000 0.203 45 K C 2.017 178.604 176.600 -0.022 0.000 1.052 45 K CA 0.385 56.663 56.287 -0.016 0.000 0.948 45 K CB -0.034 32.437 32.500 -0.048 0.000 0.728 45 K HN 0.156 nan 8.250 nan 0.000 0.448 46 L N 1.280 122.424 121.223 -0.132 0.000 2.127 46 L HA -0.225 4.116 4.340 0.003 0.000 0.211 46 L C 2.366 179.274 176.870 0.063 0.000 1.089 46 L CA 0.880 55.656 54.840 -0.106 0.000 0.757 46 L CB -0.414 41.561 42.059 -0.140 0.000 0.899 46 L HN 0.217 nan 8.230 nan 0.000 0.434 47 Q N -0.077 119.745 119.800 0.036 0.000 2.217 47 Q HA -0.243 4.098 4.340 0.003 0.000 0.209 47 Q C 2.389 178.434 176.000 0.076 0.000 0.988 47 Q CA 1.808 57.637 55.803 0.044 0.000 0.878 47 Q CB -0.535 28.218 28.738 0.026 0.000 0.909 47 Q HN 0.582 nan 8.270 nan 0.000 0.424 48 A N 0.396 123.287 122.820 0.119 0.000 2.070 48 A HA 0.183 4.505 4.320 0.003 0.000 0.220 48 A C 1.186 178.834 177.584 0.107 0.000 1.159 48 A CA 1.306 53.413 52.037 0.117 0.000 0.656 48 A CB -0.744 18.347 19.000 0.152 0.000 0.800 48 A HN 0.482 nan 8.150 nan 0.000 0.453 49 G N -3.019 105.882 108.800 0.168 0.000 2.860 49 G HA2 0.332 4.294 3.960 0.003 0.000 0.553 49 G HA3 0.332 4.294 3.960 0.003 0.000 0.553 49 G C 1.112 176.033 174.900 0.035 0.000 1.439 49 G CA 0.392 45.566 45.100 0.123 0.000 0.879 49 G HN 2.154 nan 8.290 nan 0.000 0.545 50 G N -1.911 106.889 108.800 0.000 0.000 2.143 50 G HA2 -0.111 3.851 3.960 0.003 0.000 0.249 50 G HA3 -0.111 3.851 3.960 0.003 0.000 0.249 50 G C 0.325 175.113 174.900 -0.187 0.000 0.981 50 G CA 1.142 46.185 45.100 -0.095 0.000 0.665 50 G HN 1.635 nan 8.290 nan 0.000 0.528 51 Y N 0.107 120.404 120.300 -0.006 0.000 2.313 51 Y HA 0.492 5.044 4.550 0.003 0.000 0.332 51 Y C 1.579 177.452 175.900 -0.045 0.000 1.071 51 Y CA 0.796 58.888 58.100 -0.014 0.000 1.169 51 Y CB 1.926 40.381 38.460 -0.009 0.000 1.192 51 Y HN 0.071 nan 8.280 nan 0.000 0.487 52 G N 2.566 111.398 108.800 0.053 0.000 2.939 52 G HA2 0.101 4.063 3.960 0.003 0.000 0.216 52 G HA3 0.101 4.063 3.960 0.003 0.000 0.216 52 G C -0.838 174.024 174.900 -0.063 0.000 1.125 52 G CA 0.255 45.346 45.100 -0.015 0.000 0.766 52 G HN 0.402 nan 8.290 nan 0.000 0.541 53 F N 0.332 120.129 119.950 -0.255 0.000 2.635 53 F HA 0.538 5.066 4.527 0.002 0.000 0.314 53 F C -1.309 174.412 175.800 -0.131 0.000 1.119 53 F CA -1.079 56.712 58.000 -0.349 0.000 1.000 53 F CB 2.189 40.579 39.000 -1.017 0.000 1.278 53 F HN -0.150 nan 8.300 nan 0.000 0.446 54 V N 6.443 126.443 119.914 0.143 0.000 2.487 54 V HA 0.513 4.635 4.120 0.003 0.000 0.298 54 V C -0.339 175.953 176.094 0.330 0.000 1.028 54 V CA -0.655 61.759 62.300 0.190 0.000 0.860 54 V CB 1.811 33.632 31.823 -0.004 0.000 0.991 54 V HN 0.556 nan 8.190 nan 0.000 0.427 55 I N 3.826 124.602 120.570 0.343 0.000 2.355 55 I HA 0.536 4.708 4.170 0.003 0.000 0.288 55 I C -0.029 176.201 176.117 0.189 0.000 0.999 55 I CA 0.076 61.546 61.300 0.283 0.000 1.163 55 I CB 1.839 39.994 38.000 0.257 0.000 1.316 55 I HN 0.659 nan 8.210 nan 0.000 0.454 56 S N 4.495 120.294 115.700 0.165 0.000 2.536 56 S HA 0.383 4.855 4.470 0.003 0.000 0.287 56 S C -0.923 173.787 174.600 0.182 0.000 1.101 56 S CA -0.694 57.590 58.200 0.139 0.000 0.950 56 S CB 1.791 65.041 63.200 0.084 0.000 1.056 56 S HN 0.634 nan 8.310 nan 0.000 0.481 57 D N 2.122 122.629 120.400 0.177 0.000 2.354 57 D HA 0.223 4.865 4.640 0.003 0.000 0.247 57 D C 0.795 177.246 176.300 0.252 0.000 1.138 57 D CA -0.379 53.760 54.000 0.231 0.000 0.958 57 D CB 0.449 41.375 40.800 0.210 0.000 1.144 57 D HN 0.645 nan 8.370 nan 0.000 0.458 58 W N 1.397 122.747 121.300 0.083 0.000 2.501 58 W HA 0.020 4.680 4.660 0.001 0.000 0.309 58 W C -0.010 176.543 176.519 0.057 0.000 1.165 58 W CA 0.263 57.645 57.345 0.061 0.000 1.381 58 W CB -0.086 29.408 29.460 0.057 0.000 1.142 58 W HN 0.344 nan 8.180 nan 0.000 0.509 59 N N 1.230 120.112 118.700 0.302 0.000 2.401 59 N HA 0.210 4.952 4.740 0.003 0.000 0.255 59 N C -0.781 174.805 175.510 0.126 0.000 1.110 59 N CA 0.811 53.973 53.050 0.186 0.000 0.949 59 N CB 0.488 39.111 38.487 0.228 0.000 1.110 59 N HN -0.096 nan 8.380 nan 0.000 0.490 60 M N 2.376 122.004 119.600 0.047 0.000 2.465 60 M HA 0.409 4.890 4.480 0.003 0.000 0.284 60 M C -2.540 173.754 176.300 -0.011 0.000 1.212 60 M CA -1.659 53.654 55.300 0.021 0.000 0.910 60 M CB 2.949 35.552 32.600 0.004 0.000 1.725 60 M HN 0.259 nan 8.290 nan 0.000 0.477 61 P HA 0.297 nan 4.420 nan 0.000 0.274 61 P C -0.534 176.744 177.300 -0.036 0.000 1.246 61 P CA 0.122 63.206 63.100 -0.027 0.000 0.795 61 P CB 0.722 32.400 31.700 -0.037 0.000 1.006 62 N N -1.603 117.077 118.700 -0.034 0.000 2.124 62 N HA -0.240 4.502 4.740 0.003 0.000 0.216 62 N C 0.324 175.807 175.510 -0.045 0.000 0.473 62 N CA 1.923 54.951 53.050 -0.036 0.000 4.165 62 N CB -1.138 37.327 38.487 -0.036 0.000 0.769 62 N HN 0.594 nan 8.380 nan 0.000 0.240 63 M N 1.932 121.500 119.600 -0.053 0.000 2.234 63 M HA 0.185 4.667 4.480 0.003 0.000 0.267 63 M C -1.551 174.695 176.300 -0.089 0.000 1.022 63 M CA -0.570 54.687 55.300 -0.071 0.000 0.993 63 M CB 1.494 34.053 32.600 -0.068 0.000 1.836 63 M HN 0.224 nan 8.290 nan 0.000 0.479 64 D N 3.020 123.344 120.400 -0.126 0.000 2.414 64 D HA 0.378 5.019 4.640 0.003 0.000 0.259 64 D C 1.163 177.323 176.300 -0.234 0.000 1.269 64 D CA 0.049 53.942 54.000 -0.178 0.000 1.028 64 D CB 0.305 40.958 40.800 -0.245 0.000 1.093 64 D HN 0.628 nan 8.370 nan 0.000 0.545 65 G N -0.999 107.607 108.800 -0.322 0.000 2.408 65 G HA2 -0.187 3.775 3.960 0.003 0.000 0.217 65 G HA3 -0.187 3.775 3.960 0.003 0.000 0.217 65 G C 1.309 175.969 174.900 -0.399 0.000 1.150 65 G CA 0.746 45.668 45.100 -0.296 0.000 0.776 65 G HN 0.402 nan 8.290 nan 0.000 0.542 66 L N 0.484 121.286 121.223 -0.702 0.000 2.046 66 L HA 0.052 4.393 4.340 0.003 0.000 0.208 66 L C 2.448 179.150 176.870 -0.280 0.000 1.077 66 L CA 1.982 56.493 54.840 -0.548 0.000 0.747 66 L CB -0.400 41.273 42.059 -0.644 0.000 0.896 66 L HN 0.244 nan 8.230 nan 0.000 0.432 67 E N -0.837 119.212 120.200 -0.252 0.000 2.152 67 E HA -0.201 4.151 4.350 0.003 0.000 0.192 67 E C 2.121 178.647 176.600 -0.123 0.000 0.983 67 E CA 1.171 57.477 56.400 -0.156 0.000 0.818 67 E CB -0.085 29.535 29.700 -0.133 0.000 0.758 67 E HN 0.450 nan 8.360 nan 0.000 0.467 68 L N 1.058 122.201 121.223 -0.132 0.000 2.027 68 L HA -0.155 4.187 4.340 0.003 0.000 0.206 68 L C 2.310 179.128 176.870 -0.087 0.000 1.074 68 L CA 1.305 56.086 54.840 -0.098 0.000 0.745 68 L CB -0.761 41.243 42.059 -0.091 0.000 0.898 68 L HN 0.152 nan 8.230 nan 0.000 0.433 69 L N 0.093 121.259 121.223 -0.095 0.000 1.970 69 L HA -0.252 4.090 4.340 0.003 0.000 0.212 69 L C 2.481 179.313 176.870 -0.064 0.000 1.071 69 L CA 2.082 56.880 54.840 -0.070 0.000 0.751 69 L CB -0.992 41.032 42.059 -0.058 0.000 0.889 69 L HN 0.280 nan 8.230 nan 0.000 0.432 70 K N -1.133 119.224 120.400 -0.071 0.000 2.089 70 K HA -0.199 4.122 4.320 0.003 0.000 0.210 70 K C 1.875 178.444 176.600 -0.051 0.000 1.048 70 K CA 2.199 58.452 56.287 -0.056 0.000 0.926 70 K CB -0.485 31.978 32.500 -0.061 0.000 0.714 70 K HN 0.504 nan 8.250 nan 0.000 0.448 71 T N 1.490 116.010 114.554 -0.057 0.000 2.821 71 T HA -0.073 4.279 4.350 0.003 0.000 0.267 71 T C 1.801 176.473 174.700 -0.046 0.000 1.046 71 T CA 0.807 62.877 62.100 -0.050 0.000 1.139 71 T CB -0.040 68.797 68.868 -0.053 0.000 0.871 71 T HN 0.052 nan 8.240 nan 0.000 0.454 72 I N 1.451 121.989 120.570 -0.053 0.000 2.142 72 I HA -0.112 4.060 4.170 0.003 0.000 0.240 72 I C 2.587 178.677 176.117 -0.045 0.000 1.078 72 I CA 1.404 62.672 61.300 -0.053 0.000 1.343 72 I CB -0.983 36.979 38.000 -0.063 0.000 1.046 72 I HN 0.162 nan 8.210 nan 0.000 0.405 73 R N 0.937 121.411 120.500 -0.044 0.000 2.091 73 R HA -0.090 4.252 4.340 0.003 0.000 0.238 73 R C 2.083 178.365 176.300 -0.030 0.000 1.136 73 R CA 1.573 57.651 56.100 -0.037 0.000 0.959 73 R CB -0.959 29.321 30.300 -0.033 0.000 0.856 73 R HN 0.398 nan 8.270 nan 0.000 0.437 74 A N 1.181 123.983 122.820 -0.030 0.000 2.239 74 A HA -0.075 4.246 4.320 0.003 0.000 0.209 74 A C 0.622 178.193 177.584 -0.023 0.000 1.171 74 A CA 0.170 52.192 52.037 -0.025 0.000 0.768 74 A CB -0.240 18.745 19.000 -0.025 0.000 0.790 74 A HN 0.146 nan 8.150 nan 0.000 0.478 75 D N 0.323 120.707 120.400 -0.026 0.000 2.393 75 D HA 0.255 4.897 4.640 0.003 0.000 0.232 75 D C 1.304 177.593 176.300 -0.019 0.000 1.192 75 D CA 0.395 54.382 54.000 -0.022 0.000 0.882 75 D CB 0.971 41.756 40.800 -0.025 0.000 1.038 75 D HN 0.114 nan 8.370 nan 0.000 0.499 76 G N 3.035 111.826 108.800 -0.015 0.000 2.537 76 G HA2 -0.200 3.762 3.960 0.003 0.000 0.220 76 G HA3 -0.200 3.762 3.960 0.003 0.000 0.220 76 G C 1.150 176.043 174.900 -0.011 0.000 1.111 76 G CA 0.863 45.955 45.100 -0.013 0.000 0.748 76 G HN 0.574 nan 8.290 nan 0.000 0.564 77 A N 0.209 123.023 122.820 -0.010 0.000 2.140 77 A HA 0.437 4.759 4.320 0.003 0.000 0.209 77 A C 1.963 179.544 177.584 -0.006 0.000 1.181 77 A CA 1.012 53.046 52.037 -0.006 0.000 0.824 77 A CB 0.002 19.002 19.000 -0.001 0.000 0.879 77 A HN 0.557 nan 8.150 nan 0.000 0.480 78 M N -1.643 117.950 119.600 -0.012 0.000 2.410 78 M HA 0.215 4.697 4.480 0.003 0.000 0.376 78 M C 1.051 177.332 176.300 -0.032 0.000 1.051 78 M CA 0.692 55.982 55.300 -0.017 0.000 0.949 78 M CB 0.063 32.654 32.600 -0.013 0.000 1.577 78 M HN 0.141 nan 8.290 nan 0.000 0.560 79 S N 1.385 117.068 115.700 -0.029 0.000 2.420 79 S HA -0.094 4.378 4.470 0.003 0.000 0.237 79 S C 1.584 176.159 174.600 -0.041 0.000 1.023 79 S CA 1.428 59.609 58.200 -0.033 0.000 0.991 79 S CB -0.518 62.667 63.200 -0.025 0.000 0.792 79 S HN 0.689 nan 8.310 nan 0.000 0.488 80 A N 0.162 122.957 122.820 -0.043 0.000 2.423 80 A HA 0.565 4.887 4.320 0.003 0.000 0.246 80 A C 0.440 177.975 177.584 -0.081 0.000 1.278 80 A CA -0.570 51.436 52.037 -0.052 0.000 0.903 80 A CB -0.188 18.790 19.000 -0.037 0.000 0.997 80 A HN 0.428 nan 8.150 nan 0.000 0.510 81 L N 2.356 123.525 121.223 -0.091 0.000 2.499 81 L HA 0.246 4.588 4.340 0.003 0.000 0.273 81 L C -2.142 174.591 176.870 -0.229 0.000 1.195 81 L CA -1.640 53.118 54.840 -0.136 0.000 0.882 81 L CB 0.097 42.094 42.059 -0.103 0.000 1.133 81 L HN 0.080 nan 8.230 nan 0.000 0.483 82 P HA 0.103 nan 4.420 nan 0.000 0.271 82 P C -1.256 175.644 177.300 -0.667 0.000 1.220 82 P CA -0.073 62.667 63.100 -0.600 0.000 0.768 82 P CB 1.024 32.155 31.700 -0.949 0.000 0.848 83 V N 5.016 124.698 119.914 -0.386 0.000 2.525 83 V HA 0.246 4.368 4.120 0.003 0.000 0.299 83 V C -0.122 175.947 176.094 -0.042 0.000 1.034 83 V CA -0.726 61.464 62.300 -0.183 0.000 0.863 83 V CB 1.834 33.603 31.823 -0.090 0.000 0.999 83 V HN 0.399 nan 8.190 nan 0.000 0.423 84 L N 6.520 127.808 121.223 0.108 0.000 2.287 84 L HA 0.656 4.998 4.340 0.003 0.000 0.287 84 L C -0.278 176.686 176.870 0.157 0.000 1.022 84 L CA -0.118 54.814 54.840 0.154 0.000 0.814 84 L CB 1.368 43.565 42.059 0.231 0.000 1.217 84 L HN 0.507 nan 8.230 nan 0.000 0.420 85 M N 5.608 125.317 119.600 0.181 0.000 2.146 85 M HA 0.339 4.821 4.480 0.003 0.000 0.357 85 M C -0.612 175.837 176.300 0.248 0.000 1.261 85 M CA -0.324 55.134 55.300 0.263 0.000 1.106 85 M CB 1.194 34.029 32.600 0.392 0.000 1.612 85 M HN 0.262 nan 8.290 nan 0.000 0.470 86 V N 2.927 123.000 119.914 0.265 0.000 2.370 86 V HA 0.508 4.629 4.120 0.003 0.000 0.279 86 V C 0.361 176.617 176.094 0.270 0.000 1.029 86 V CA -0.388 62.064 62.300 0.254 0.000 0.870 86 V CB 1.523 33.528 31.823 0.304 0.000 0.984 86 V HN 0.934 nan 8.190 nan 0.000 0.451 87 T N 3.236 117.905 114.554 0.192 0.000 2.907 87 T HA 0.626 4.978 4.350 0.003 0.000 0.292 87 T C 0.688 175.427 174.700 0.065 0.000 1.043 87 T CA 0.246 62.389 62.100 0.071 0.000 1.003 87 T CB 1.880 70.647 68.868 -0.167 0.000 1.084 87 T HN 0.746 nan 8.240 nan 0.000 0.483 88 A N 2.592 125.424 122.820 0.019 0.000 2.251 88 A HA 0.441 4.763 4.320 0.003 0.000 0.209 88 A C 0.545 178.124 177.584 -0.008 0.000 1.187 88 A CA 0.276 52.324 52.037 0.018 0.000 0.823 88 A CB -0.173 18.835 19.000 0.013 0.000 0.846 88 A HN 0.756 nan 8.150 nan 0.000 0.486 89 E N -1.494 118.680 120.200 -0.043 0.000 2.388 89 E HA 0.473 4.824 4.350 0.003 0.000 0.289 89 E C -0.992 175.563 176.600 -0.075 0.000 0.944 89 E CA -0.372 55.999 56.400 -0.047 0.000 0.792 89 E CB 1.662 31.323 29.700 -0.065 0.000 1.239 89 E HN 0.166 nan 8.360 nan 0.000 0.412 90 A N 4.641 127.450 122.820 -0.019 0.000 3.026 90 A HA 0.098 4.420 4.320 0.003 0.000 0.272 90 A C 0.140 177.662 177.584 -0.104 0.000 1.782 90 A CA 0.174 52.197 52.037 -0.023 0.000 1.451 90 A CB -0.420 18.625 19.000 0.076 0.000 1.081 90 A HN 0.342 nan 8.150 nan 0.000 0.611 91 K N 1.882 122.174 120.400 -0.181 0.000 2.258 91 K HA 0.148 4.470 4.320 0.003 0.000 0.284 91 K C 1.181 177.669 176.600 -0.188 0.000 1.051 91 K CA -0.449 55.740 56.287 -0.164 0.000 0.923 91 K CB 0.692 33.087 32.500 -0.176 0.000 1.046 91 K HN 0.550 nan 8.250 nan 0.000 0.474 92 K N 3.762 124.087 120.400 -0.125 0.000 2.032 92 K HA -0.246 4.076 4.320 0.003 0.000 0.218 92 K C 1.123 177.654 176.600 -0.114 0.000 1.054 92 K CA 2.371 58.592 56.287 -0.110 0.000 0.941 92 K CB 0.017 32.477 32.500 -0.066 0.000 0.720 92 K HN 0.747 nan 8.250 nan 0.000 0.449 93 E N 0.360 120.507 120.200 -0.088 0.000 2.204 93 E HA -0.190 4.161 4.350 0.003 0.000 0.195 93 E C 1.485 178.044 176.600 -0.069 0.000 0.990 93 E CA 1.462 57.828 56.400 -0.057 0.000 0.821 93 E CB -0.633 29.053 29.700 -0.023 0.000 0.750 93 E HN 0.582 nan 8.360 nan 0.000 0.477 94 N N 0.618 119.217 118.700 -0.169 0.000 2.250 94 N HA 0.056 4.798 4.740 0.003 0.000 0.181 94 N C 2.100 177.391 175.510 -0.365 0.000 1.017 94 N CA 0.488 53.361 53.050 -0.295 0.000 0.866 94 N CB 0.017 38.112 38.487 -0.653 0.000 0.985 94 N HN 0.100 nan 8.380 nan 0.000 0.429 95 I N 1.232 121.564 120.570 -0.396 0.000 2.315 95 I HA -0.199 3.973 4.170 0.003 0.000 0.248 95 I C 1.798 177.783 176.117 -0.219 0.000 1.117 95 I CA 0.642 61.667 61.300 -0.459 0.000 1.404 95 I CB -0.165 37.506 38.000 -0.548 0.000 1.071 95 I HN 0.130 nan 8.210 nan 0.000 0.419 96 I N 1.375 121.868 120.570 -0.129 0.000 2.142 96 I HA -0.241 3.931 4.170 0.003 0.000 0.240 96 I C 2.956 179.072 176.117 -0.000 0.000 1.078 96 I CA 1.691 62.959 61.300 -0.053 0.000 1.343 96 I CB -1.803 36.178 38.000 -0.033 0.000 1.046 96 I HN 0.156 nan 8.210 nan 0.000 0.405 97 A N 1.179 124.025 122.820 0.043 0.000 1.917 97 A HA -0.200 4.122 4.320 0.003 0.000 0.219 97 A C 2.594 180.276 177.584 0.163 0.000 1.182 97 A CA 2.557 54.669 52.037 0.125 0.000 0.633 97 A CB -0.917 18.223 19.000 0.234 0.000 0.819 97 A HN 0.456 nan 8.150 nan 0.000 0.448 98 A N -0.278 122.662 122.820 0.201 0.000 1.858 98 A HA 0.152 4.474 4.320 0.003 0.000 0.216 98 A C 2.565 180.206 177.584 0.096 0.000 1.190 98 A CA 2.317 54.480 52.037 0.211 0.000 0.617 98 A CB -1.190 17.911 19.000 0.168 0.000 0.827 98 A HN 1.152 nan 8.150 nan 0.000 0.443 99 A N -1.088 121.756 122.820 0.041 0.000 1.865 99 A HA -0.225 4.097 4.320 0.003 0.000 0.217 99 A C 2.116 179.717 177.584 0.028 0.000 1.191 99 A CA 1.819 53.874 52.037 0.030 0.000 0.623 99 A CB -0.568 18.436 19.000 0.007 0.000 0.826 99 A HN 0.508 nan 8.150 nan 0.000 0.444 100 Q N -0.745 119.070 119.800 0.026 0.000 2.167 100 Q HA -0.030 4.312 4.340 0.003 0.000 0.202 100 Q C 2.202 178.213 176.000 0.018 0.000 0.970 100 Q CA 1.365 57.179 55.803 0.019 0.000 0.855 100 Q CB -0.643 28.105 28.738 0.017 0.000 0.911 100 Q HN 0.675 nan 8.270 nan 0.000 0.438 101 A N -0.136 122.702 122.820 0.029 0.000 2.209 101 A HA 0.237 4.559 4.320 0.003 0.000 0.212 101 A C 1.441 179.029 177.584 0.007 0.000 1.158 101 A CA 1.156 53.202 52.037 0.015 0.000 0.742 101 A CB -0.252 18.759 19.000 0.018 0.000 0.790 101 A HN 0.436 nan 8.150 nan 0.000 0.472 102 G N -2.242 106.566 108.800 0.014 0.000 2.134 102 G HA2 0.160 4.122 3.960 0.003 0.000 0.209 102 G HA3 0.160 4.122 3.960 0.003 0.000 0.209 102 G C 0.329 175.230 174.900 0.002 0.000 0.993 102 G CA 0.153 45.254 45.100 0.002 0.000 0.669 102 G HN 1.531 nan 8.290 nan 0.000 0.519 103 A N 0.195 123.033 122.820 0.029 0.000 2.498 103 A HA 0.673 4.995 4.320 0.003 0.000 0.239 103 A C 1.572 179.168 177.584 0.021 0.000 1.068 103 A CA 1.129 53.189 52.037 0.040 0.000 0.766 103 A CB 0.412 19.476 19.000 0.105 0.000 1.003 103 A HN 1.003 nan 8.150 nan 0.000 0.497 104 S N 0.642 116.334 115.700 -0.013 0.000 2.515 104 S HA 0.354 4.825 4.470 0.003 0.000 0.231 104 S C 0.904 175.508 174.600 0.007 0.000 0.987 104 S CA 0.842 59.022 58.200 -0.035 0.000 0.936 104 S CB -0.263 62.865 63.200 -0.120 0.000 0.766 104 S HN 1.689 nan 8.310 nan 0.000 0.528 105 G N 0.157 108.990 108.800 0.054 0.000 2.321 105 G HA2 0.430 4.391 3.960 0.003 0.000 0.298 105 G HA3 0.430 4.391 3.960 0.003 0.000 0.298 105 G C -1.846 173.146 174.900 0.154 0.000 1.385 105 G CA -0.871 44.278 45.100 0.082 0.000 0.856 105 G HN 0.284 nan 8.290 nan 0.000 0.584 106 Y N -1.599 118.690 120.300 -0.018 0.000 2.553 106 Y HA 0.856 5.408 4.550 0.003 0.000 0.347 106 Y C -1.298 174.564 175.900 -0.064 0.000 1.019 106 Y CA -1.663 56.425 58.100 -0.020 0.000 1.032 106 Y CB 2.283 40.727 38.460 -0.028 0.000 1.284 106 Y HN 1.070 nan 8.280 nan 0.000 0.466 107 V N 4.003 123.819 119.914 -0.163 0.000 2.733 107 V HA 0.580 4.702 4.120 0.003 0.000 0.306 107 V C -1.544 174.539 176.094 -0.018 0.000 1.084 107 V CA -0.769 61.348 62.300 -0.305 0.000 0.905 107 V CB 2.055 33.599 31.823 -0.466 0.000 1.010 107 V HN 0.854 nan 8.190 nan 0.000 0.424 108 V N 7.768 127.688 119.914 0.011 0.000 2.432 108 V HA 0.379 4.501 4.120 0.003 0.000 0.271 108 V C 0.369 176.603 176.094 0.234 0.000 1.046 108 V CA -0.490 61.891 62.300 0.134 0.000 0.945 108 V CB 1.336 33.220 31.823 0.101 0.000 0.992 108 V HN 0.948 nan 8.190 nan 0.000 0.471 109 K N 6.907 127.454 120.400 0.244 0.000 2.144 109 K HA 0.595 4.917 4.320 0.003 0.000 0.270 109 K C -2.579 174.050 176.600 0.049 0.000 1.005 109 K CA -1.610 54.781 56.287 0.173 0.000 0.932 109 K CB 0.933 33.487 32.500 0.089 0.000 1.021 109 K HN 0.405 nan 8.250 nan 0.000 0.462 110 P HA 0.091 nan 4.420 nan 0.000 0.276 110 P C -1.145 176.147 177.300 -0.013 0.000 1.230 110 P CA -0.290 62.749 63.100 -0.101 0.000 0.776 110 P CB 0.224 31.860 31.700 -0.106 0.000 0.888 111 F N -0.304 119.633 119.950 -0.022 0.000 2.556 111 F HA 0.727 5.255 4.527 0.003 0.000 0.327 111 F C 0.285 176.069 175.800 -0.027 0.000 1.059 111 F CA -1.111 56.872 58.000 -0.029 0.000 0.953 111 F CB 0.618 39.597 39.000 -0.036 0.000 1.227 111 F HN 0.320 nan 8.300 nan 0.000 0.478 112 T N -1.465 113.248 114.554 0.264 0.000 2.912 112 T HA 0.609 4.961 4.350 0.003 0.000 0.280 112 T C 0.980 175.804 174.700 0.208 0.000 0.989 112 T CA -0.263 61.929 62.100 0.153 0.000 0.995 112 T CB 1.423 70.337 68.868 0.076 0.000 1.077 112 T HN 1.009 nan 8.240 nan 0.000 0.531 113 A N 0.624 123.514 122.820 0.116 0.000 1.972 113 A HA 0.231 4.552 4.320 0.003 0.000 0.219 113 A C 2.530 180.154 177.584 0.067 0.000 1.169 113 A CA 1.609 53.705 52.037 0.097 0.000 0.635 113 A CB -1.443 17.590 19.000 0.055 0.000 0.810 113 A HN 1.186 nan 8.150 nan 0.000 0.446 114 A N -1.275 121.576 122.820 0.051 0.000 1.929 114 A HA -0.014 4.308 4.320 0.003 0.000 0.216 114 A C 2.270 179.862 177.584 0.014 0.000 1.176 114 A CA 2.058 54.113 52.037 0.030 0.000 0.628 114 A CB -1.064 17.950 19.000 0.022 0.000 0.816 114 A HN 0.391 nan 8.150 nan 0.000 0.444 115 T N 0.162 114.729 114.554 0.022 0.000 2.746 115 T HA -0.132 4.220 4.350 0.003 0.000 0.267 115 T C 1.829 176.468 174.700 -0.101 0.000 1.039 115 T CA 1.576 63.660 62.100 -0.027 0.000 1.142 115 T CB -0.342 68.528 68.868 0.004 0.000 0.866 115 T HN 0.305 nan 8.240 nan 0.000 0.444 116 L N 1.296 122.468 121.223 -0.084 0.000 2.046 116 L HA -0.016 4.326 4.340 0.003 0.000 0.208 116 L C 2.389 179.188 176.870 -0.118 0.000 1.077 116 L CA 1.880 56.614 54.840 -0.176 0.000 0.747 116 L CB -0.588 41.431 42.059 -0.067 0.000 0.896 116 L HN 0.281 nan 8.230 nan 0.000 0.432 117 E N -0.645 119.537 120.200 -0.031 0.000 2.077 117 E HA -0.249 4.103 4.350 0.003 0.000 0.193 117 E C 1.995 178.592 176.600 -0.005 0.000 0.989 117 E CA 1.404 57.817 56.400 0.021 0.000 0.800 117 E CB -0.066 29.665 29.700 0.053 0.000 0.746 117 E HN 0.633 nan 8.360 nan 0.000 0.452 118 E N 0.168 120.350 120.200 -0.030 0.000 2.058 118 E HA -0.196 4.155 4.350 0.003 0.000 0.194 118 E C 2.152 178.705 176.600 -0.078 0.000 0.997 118 E CA 0.984 57.361 56.400 -0.039 0.000 0.801 118 E CB 0.095 29.767 29.700 -0.048 0.000 0.746 118 E HN 0.065 nan 8.360 nan 0.000 0.450 119 K N 0.408 120.729 120.400 -0.132 0.000 2.026 119 K HA -0.137 4.185 4.320 0.003 0.000 0.208 119 K C 2.156 178.642 176.600 -0.190 0.000 1.048 119 K CA 0.788 56.974 56.287 -0.168 0.000 0.929 119 K CB -0.414 31.947 32.500 -0.233 0.000 0.713 119 K HN 0.076 nan 8.250 nan 0.000 0.439 120 L N 2.090 123.161 121.223 -0.254 0.000 1.994 120 L HA -0.164 4.178 4.340 0.003 0.000 0.208 120 L C 1.919 178.442 176.870 -0.579 0.000 1.071 120 L CA 1.607 56.130 54.840 -0.528 0.000 0.745 120 L CB -1.098 40.700 42.059 -0.435 0.000 0.892 120 L HN 0.178 nan 8.230 nan 0.000 0.431 121 N N -0.182 118.452 118.700 -0.111 0.000 2.104 121 N HA -0.227 4.515 4.740 0.003 0.000 0.190 121 N C 1.855 177.394 175.510 0.049 0.000 1.024 121 N CA 1.111 54.231 53.050 0.118 0.000 0.853 121 N CB -0.274 38.301 38.487 0.148 0.000 1.008 121 N HN 0.205 nan 8.380 nan 0.000 0.424 122 K N 1.393 121.780 120.400 -0.021 0.000 2.103 122 K HA 0.017 4.339 4.320 0.003 0.000 0.207 122 K C 1.872 178.466 176.600 -0.009 0.000 1.048 122 K CA 0.986 57.268 56.287 -0.008 0.000 0.930 122 K CB -0.447 32.034 32.500 -0.032 0.000 0.716 122 K HN 0.202 nan 8.250 nan 0.000 0.444 123 I N -0.439 120.084 120.570 -0.077 0.000 2.286 123 I HA -0.190 3.982 4.170 0.003 0.000 0.245 123 I C 1.918 178.062 176.117 0.044 0.000 1.104 123 I CA 1.077 62.343 61.300 -0.058 0.000 1.397 123 I CB -0.240 37.712 38.000 -0.080 0.000 1.072 123 I HN 0.087 nan 8.210 nan 0.000 0.417 124 F N 0.981 121.015 119.950 0.140 0.000 2.069 124 F HA -0.282 4.247 4.527 0.003 0.000 0.298 124 F C 2.719 178.565 175.800 0.076 0.000 1.113 124 F CA 1.490 59.563 58.000 0.122 0.000 1.214 124 F CB -0.446 38.638 39.000 0.140 0.000 0.978 124 F HN 0.096 nan 8.300 nan 0.000 0.474 125 E N 1.100 121.457 120.200 0.262 0.000 2.049 125 E HA -0.302 4.050 4.350 0.003 0.000 0.198 125 E C 2.094 178.758 176.600 0.105 0.000 1.007 125 E CA 1.624 58.115 56.400 0.152 0.000 0.809 125 E CB -0.178 29.590 29.700 0.112 0.000 0.749 125 E HN 0.274 nan 8.360 nan 0.000 0.450 126 K N -0.329 120.121 120.400 0.085 0.000 2.280 126 K HA -0.064 4.258 4.320 0.003 0.000 0.202 126 K C 1.525 178.157 176.600 0.054 0.000 1.047 126 K CA 0.855 57.175 56.287 0.054 0.000 0.942 126 K CB 0.109 32.628 32.500 0.032 0.000 0.739 126 K HN 0.234 nan 8.250 nan 0.000 0.457 127 L N -0.712 120.560 121.223 0.081 0.000 2.808 127 L HA 0.249 4.591 4.340 0.003 0.000 0.246 127 L C 0.407 177.323 176.870 0.077 0.000 1.153 127 L CA -0.145 54.736 54.840 0.068 0.000 0.956 127 L CB 0.902 43.002 42.059 0.069 0.000 1.270 127 L HN 0.211 nan 8.230 nan 0.000 0.528 128 G N 1.505 110.358 108.800 0.088 0.000 2.367 128 G HA2 -0.280 3.682 3.960 0.003 0.000 0.295 128 G HA3 -0.280 3.682 3.960 0.003 0.000 0.295 128 G C -0.187 174.759 174.900 0.076 0.000 1.019 128 G CA 0.378 45.522 45.100 0.073 0.000 1.224 128 G HN 0.257 nan 8.290 nan 0.000 0.510 129 M N 0.000 119.668 119.600 0.114 0.000 2.572 129 M HA 0.000 4.482 4.480 0.003 0.000 0.227 129 M CA 0.000 55.341 55.300 0.068 0.000 0.988 129 M CB 0.000 32.694 32.600 0.156 0.000 1.302 129 M HN 0.000 nan 8.290 nan 0.000 0.411