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 2chf_1_A DATA FIRST_RESID 2 DATA SEQUENCE ADKELKFLVV DDFSTMRRIV RNLLKELGFN NVEEAEDGVD ALNKLQAGGF DATA SEQUENCE GFIISDWNMP NMDGLELLKT IRADSAMSAL 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 0.000 177.505 177.584 -0.131 0.000 1.274 2 A CA 0.000 51.753 52.037 -0.474 0.000 0.836 2 A CB 0.000 18.264 19.000 -1.227 0.000 0.831 3 D N 1.314 121.676 120.400 -0.062 0.000 2.401 3 D HA 0.227 4.866 4.640 -0.001 0.000 0.254 3 D C 0.964 177.364 176.300 0.167 0.000 1.192 3 D CA 0.221 54.237 54.000 0.028 0.000 0.885 3 D CB 1.070 41.883 40.800 0.021 0.000 1.147 3 D HN 0.331 nan 8.370 nan 0.000 0.478 4 K N 2.188 122.637 120.400 0.080 0.000 2.442 4 K HA -0.066 4.253 4.320 -0.001 0.000 0.198 4 K C 0.880 177.621 176.600 0.235 0.000 1.044 4 K CA 0.744 57.053 56.287 0.036 0.000 0.948 4 K CB 0.179 32.577 32.500 -0.171 0.000 0.762 4 K HN 0.453 nan 8.250 nan 0.000 0.472 5 E N -0.015 120.289 120.200 0.175 0.000 2.465 5 E HA -0.004 4.346 4.350 -0.001 0.000 0.191 5 E C -0.081 176.626 176.600 0.178 0.000 1.053 5 E CA -0.279 56.214 56.400 0.155 0.000 0.869 5 E CB -0.163 29.580 29.700 0.072 0.000 0.977 5 E HN 0.060 nan 8.360 nan 0.000 0.483 6 L N 1.921 123.284 121.223 0.233 0.000 2.525 6 L HA -0.037 4.302 4.340 -0.001 0.000 0.278 6 L C 0.379 177.327 176.870 0.130 0.000 1.218 6 L CA 0.609 55.509 54.840 0.100 0.000 0.878 6 L CB 0.354 42.429 42.059 0.027 0.000 1.127 6 L HN -0.206 nan 8.230 nan 0.000 0.492 7 K N 4.610 125.028 120.400 0.030 0.000 2.285 7 K HA 0.284 4.603 4.320 -0.001 0.000 0.286 7 K C -1.115 175.582 176.600 0.161 0.000 1.072 7 K CA -0.292 56.041 56.287 0.076 0.000 0.913 7 K CB 0.241 32.643 32.500 -0.163 0.000 1.067 7 K HN 0.406 nan 8.250 nan 0.000 0.479 8 F N 3.875 123.958 119.950 0.221 0.000 2.397 8 F HA 0.348 4.874 4.527 -0.002 0.000 0.331 8 F C -0.102 175.920 175.800 0.371 0.000 1.090 8 F CA -0.944 57.218 58.000 0.271 0.000 1.065 8 F CB 1.092 40.157 39.000 0.108 0.000 1.184 8 F HN 0.315 nan 8.300 nan 0.000 0.499 9 L N 3.860 125.353 121.223 0.449 0.000 2.319 9 L HA 0.624 4.963 4.340 -0.001 0.000 0.281 9 L C -1.203 175.782 176.870 0.192 0.000 1.005 9 L CA -0.552 54.414 54.840 0.211 0.000 0.828 9 L CB 1.242 43.160 42.059 -0.235 0.000 1.227 9 L HN 0.326 nan 8.230 nan 0.000 0.415 10 V N 6.111 126.129 119.914 0.174 0.000 2.370 10 V HA 0.503 4.622 4.120 -0.001 0.000 0.279 10 V C -0.356 175.797 176.094 0.099 0.000 1.029 10 V CA -0.575 61.815 62.300 0.149 0.000 0.870 10 V CB 1.666 33.574 31.823 0.142 0.000 0.984 10 V HN 0.515 nan 8.190 nan 0.000 0.451 11 V N 4.458 124.427 119.914 0.092 0.000 2.409 11 V HA 0.684 4.803 4.120 -0.001 0.000 0.291 11 V C -0.570 175.579 176.094 0.091 0.000 1.020 11 V CA -0.323 62.015 62.300 0.064 0.000 0.848 11 V CB 1.622 33.465 31.823 0.033 0.000 0.990 11 V HN 0.936 nan 8.190 nan 0.000 0.430 12 D N 2.546 122.999 120.400 0.088 0.000 2.706 12 D HA 0.135 4.775 4.640 -0.001 0.000 0.227 12 D C -0.211 176.145 176.300 0.094 0.000 1.233 12 D CA -0.300 53.775 54.000 0.125 0.000 0.768 12 D CB 2.560 43.459 40.800 0.165 0.000 1.490 12 D HN 0.617 nan 8.370 nan 0.000 0.458 13 D N 0.906 121.356 120.400 0.084 0.000 2.349 13 D HA -0.004 4.635 4.640 -0.001 0.000 0.224 13 D C 0.191 176.416 176.300 -0.126 0.000 1.029 13 D CA 0.130 54.096 54.000 -0.057 0.000 0.879 13 D CB -0.139 40.576 40.800 -0.142 0.000 0.906 13 D HN 0.084 nan 8.370 nan 0.000 0.528 14 F N 0.952 120.914 119.950 0.020 0.000 2.404 14 F HA 0.279 4.807 4.527 0.001 0.000 0.354 14 F C 1.773 177.580 175.800 0.013 0.000 1.122 14 F CA -0.816 57.192 58.000 0.014 0.000 1.080 14 F CB 1.957 40.964 39.000 0.010 0.000 1.131 14 F HN -0.274 nan 8.300 nan 0.000 0.471 15 S N 1.341 117.142 115.700 0.170 0.000 2.359 15 S HA -0.189 4.280 4.470 -0.001 0.000 0.224 15 S C 2.124 176.784 174.600 0.101 0.000 1.035 15 S CA 2.125 60.388 58.200 0.106 0.000 1.018 15 S CB -0.126 63.115 63.200 0.068 0.000 0.876 15 S HN 0.815 nan 8.310 nan 0.000 0.448 16 T N 1.383 116.007 114.554 0.116 0.000 2.821 16 T HA -0.062 4.288 4.350 -0.001 0.000 0.267 16 T C 1.748 176.467 174.700 0.031 0.000 1.046 16 T CA 1.450 63.587 62.100 0.061 0.000 1.139 16 T CB -0.241 68.660 68.868 0.054 0.000 0.871 16 T HN 0.292 nan 8.240 nan 0.000 0.454 17 M N 1.219 120.851 119.600 0.054 0.000 2.175 17 M HA 0.061 4.540 4.480 -0.001 0.000 0.264 17 M C 2.084 178.404 176.300 0.033 0.000 1.063 17 M CA 1.386 56.688 55.300 0.003 0.000 1.119 17 M CB -0.255 32.352 32.600 0.012 0.000 1.377 17 M HN -0.015 nan 8.290 nan 0.000 0.415 18 R N -0.653 119.892 120.500 0.074 0.000 2.091 18 R HA -0.140 4.200 4.340 -0.001 0.000 0.238 18 R C 2.158 178.488 176.300 0.051 0.000 1.136 18 R CA 1.638 57.782 56.100 0.073 0.000 0.959 18 R CB -0.435 29.913 30.300 0.081 0.000 0.856 18 R HN 0.299 nan 8.270 nan 0.000 0.437 19 R N 0.610 121.133 120.500 0.038 0.000 2.092 19 R HA 0.001 4.341 4.340 -0.001 0.000 0.231 19 R C 2.193 178.497 176.300 0.006 0.000 1.119 19 R CA 1.034 57.148 56.100 0.024 0.000 0.970 19 R CB -0.496 29.818 30.300 0.022 0.000 0.864 19 R HN 0.222 nan 8.270 nan 0.000 0.440 20 I N -0.227 120.335 120.570 -0.014 0.000 2.127 20 I HA -0.298 3.872 4.170 -0.001 0.000 0.241 20 I C 1.902 178.003 176.117 -0.027 0.000 1.075 20 I CA 1.338 62.609 61.300 -0.048 0.000 1.334 20 I CB -0.320 37.613 38.000 -0.112 0.000 1.040 20 I HN -0.036 nan 8.210 nan 0.000 0.405 21 V N 0.930 120.845 119.914 0.002 0.000 2.343 21 V HA -0.301 3.818 4.120 -0.001 0.000 0.247 21 V C 2.608 178.716 176.094 0.022 0.000 1.051 21 V CA 2.182 64.517 62.300 0.060 0.000 1.036 21 V CB -0.899 30.993 31.823 0.116 0.000 0.654 21 V HN 0.459 nan 8.190 nan 0.000 0.451 22 R N 0.616 121.127 120.500 0.018 0.000 2.096 22 R HA -0.204 4.135 4.340 -0.001 0.000 0.235 22 R C 2.249 178.549 176.300 -0.002 0.000 1.127 22 R CA 2.027 58.131 56.100 0.006 0.000 0.968 22 R CB -0.451 29.867 30.300 0.029 0.000 0.861 22 R HN 0.614 nan 8.270 nan 0.000 0.440 23 N N 0.166 118.868 118.700 0.003 0.000 2.171 23 N HA -0.126 4.614 4.740 -0.001 0.000 0.184 23 N C 1.620 177.133 175.510 0.005 0.000 1.021 23 N CA 0.808 53.859 53.050 0.002 0.000 0.854 23 N CB 0.100 38.586 38.487 -0.001 0.000 0.994 23 N HN 0.148 nan 8.380 nan 0.000 0.426 24 L N 1.528 122.759 121.223 0.013 0.000 2.012 24 L HA -0.117 4.222 4.340 -0.001 0.000 0.210 24 L C 2.370 179.253 176.870 0.022 0.000 1.073 24 L CA 0.984 55.846 54.840 0.037 0.000 0.748 24 L CB -1.320 40.794 42.059 0.093 0.000 0.891 24 L HN 0.215 nan 8.230 nan 0.000 0.431 25 L N -0.691 120.517 121.223 -0.026 0.000 2.012 25 L HA -0.233 4.107 4.340 -0.001 0.000 0.210 25 L C 2.531 179.415 176.870 0.024 0.000 1.073 25 L CA 1.571 56.374 54.840 -0.062 0.000 0.748 25 L CB -1.279 40.623 42.059 -0.262 0.000 0.891 25 L HN 0.219 nan 8.230 nan 0.000 0.431 26 K N -0.052 120.350 120.400 0.003 0.000 2.074 26 K HA -0.234 4.086 4.320 -0.001 0.000 0.209 26 K C 2.094 178.691 176.600 -0.005 0.000 1.048 26 K CA 1.532 57.823 56.287 0.006 0.000 0.926 26 K CB -0.211 32.292 32.500 0.004 0.000 0.713 26 K HN 0.366 nan 8.250 nan 0.000 0.444 27 E N -0.517 119.685 120.200 0.003 0.000 2.204 27 E HA -0.148 4.202 4.350 -0.001 0.000 0.194 27 E C 0.887 177.482 176.600 -0.008 0.000 0.989 27 E CA 0.697 57.097 56.400 -0.001 0.000 0.824 27 E CB 0.164 29.871 29.700 0.012 0.000 0.756 27 E HN 0.062 nan 8.360 nan 0.000 0.477 28 L N -0.677 120.549 121.223 0.006 0.000 2.567 28 L HA 0.258 4.597 4.340 -0.001 0.000 0.225 28 L C 1.534 178.281 176.870 -0.205 0.000 1.119 28 L CA 1.286 56.117 54.840 -0.016 0.000 0.871 28 L CB 0.406 42.548 42.059 0.138 0.000 1.036 28 L HN 0.342 nan 8.230 nan 0.000 0.459 29 G N -1.474 107.207 108.800 -0.198 0.000 2.163 29 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.213 29 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.213 29 G C 0.052 174.753 174.900 -0.331 0.000 0.991 29 G CA -0.502 44.429 45.100 -0.282 0.000 0.653 29 G HN 0.134 nan 8.290 nan 0.000 0.518 30 F N 1.952 121.879 119.950 -0.039 0.000 2.313 30 F HA 0.457 4.984 4.527 -0.001 0.000 0.369 30 F C 1.120 176.892 175.800 -0.047 0.000 1.109 30 F CA -1.015 56.966 58.000 -0.032 0.000 1.132 30 F CB 0.909 39.813 39.000 -0.159 0.000 1.291 30 F HN -0.027 nan 8.300 nan 0.000 0.496 31 N N 1.460 120.253 118.700 0.155 0.000 2.254 31 N HA -0.028 4.711 4.740 -0.001 0.000 0.190 31 N C -0.020 175.566 175.510 0.126 0.000 1.107 31 N CA 0.127 53.237 53.050 0.100 0.000 0.869 31 N CB 0.285 38.806 38.487 0.056 0.000 0.983 31 N HN 0.502 nan 8.380 nan 0.000 0.487 32 N N 1.749 120.565 118.700 0.193 0.000 2.807 32 N HA 0.140 4.880 4.740 -0.001 0.000 0.259 32 N C -1.130 174.531 175.510 0.251 0.000 1.149 32 N CA 0.192 53.355 53.050 0.190 0.000 1.042 32 N CB 0.694 39.316 38.487 0.226 0.000 1.367 32 N HN -0.148 nan 8.380 nan 0.000 0.516 33 V N 2.063 122.090 119.914 0.188 0.000 2.656 33 V HA 0.387 4.507 4.120 -0.001 0.000 0.307 33 V C -0.183 176.035 176.094 0.207 0.000 1.051 33 V CA -0.835 61.600 62.300 0.226 0.000 0.893 33 V CB 2.479 34.386 31.823 0.141 0.000 0.999 33 V HN 0.346 nan 8.190 nan 0.000 0.426 34 E N 2.738 123.111 120.200 0.289 0.000 2.320 34 E HA 0.676 5.025 4.350 -0.001 0.000 0.264 34 E C -1.183 175.546 176.600 0.214 0.000 0.923 34 E CA -0.806 55.753 56.400 0.265 0.000 0.796 34 E CB 3.051 32.999 29.700 0.413 0.000 1.262 34 E HN 0.720 nan 8.360 nan 0.000 0.428 35 E N -0.030 120.258 120.200 0.147 0.000 2.312 35 E HA 0.741 5.090 4.350 -0.001 0.000 0.267 35 E C -1.233 175.405 176.600 0.063 0.000 0.894 35 E CA -1.074 55.386 56.400 0.099 0.000 0.773 35 E CB 2.345 32.096 29.700 0.084 0.000 1.241 35 E HN 0.498 nan 8.360 nan 0.000 0.432 36 A N 1.168 124.011 122.820 0.039 0.000 2.549 36 A HA 0.365 4.685 4.320 -0.001 0.000 0.297 36 A C -0.192 177.402 177.584 0.017 0.000 1.061 36 A CA -0.580 51.464 52.037 0.012 0.000 0.690 36 A CB 1.385 20.369 19.000 -0.025 0.000 1.287 36 A HN 0.718 nan 8.150 nan 0.000 0.402 37 E N -0.005 120.197 120.200 0.003 0.000 2.400 37 E HA 0.097 4.446 4.350 -0.001 0.000 0.195 37 E C -0.339 176.254 176.600 -0.013 0.000 1.012 37 E CA 1.029 57.426 56.400 -0.003 0.000 0.875 37 E CB 0.336 30.026 29.700 -0.017 0.000 0.859 37 E HN 0.805 nan 8.360 nan 0.000 0.498 38 D N -3.050 117.339 120.400 -0.018 0.000 2.792 38 D HA 0.058 4.697 4.640 -0.001 0.000 0.335 38 D C 0.889 177.169 176.300 -0.033 0.000 1.353 38 D CA -0.224 53.761 54.000 -0.026 0.000 0.839 38 D CB -0.055 40.723 40.800 -0.037 0.000 1.396 38 D HN -0.120 nan 8.370 nan 0.000 0.479 39 G N -0.417 108.358 108.800 -0.042 0.000 2.440 39 G HA2 -0.173 3.786 3.960 -0.001 0.000 0.218 39 G HA3 -0.173 3.786 3.960 -0.001 0.000 0.218 39 G C 1.519 176.389 174.900 -0.051 0.000 1.154 39 G CA 1.932 47.002 45.100 -0.050 0.000 0.767 39 G HN 0.825 nan 8.290 nan 0.000 0.552 40 V N 0.460 120.347 119.914 -0.045 0.000 2.427 40 V HA -0.098 4.021 4.120 -0.001 0.000 0.248 40 V C 2.211 178.282 176.094 -0.038 0.000 1.051 40 V CA 2.868 65.144 62.300 -0.040 0.000 1.048 40 V CB -0.344 31.458 31.823 -0.035 0.000 0.666 40 V HN 0.334 nan 8.190 nan 0.000 0.456 41 D N 0.689 121.068 120.400 -0.035 0.000 2.117 41 D HA -0.113 4.527 4.640 -0.001 0.000 0.197 41 D C 2.130 178.403 176.300 -0.045 0.000 0.987 41 D CA 1.936 55.918 54.000 -0.030 0.000 0.829 41 D CB -0.299 40.488 40.800 -0.022 0.000 0.961 41 D HN 0.590 nan 8.370 nan 0.000 0.460 42 A N 0.288 123.070 122.820 -0.062 0.000 1.883 42 A HA -0.126 4.193 4.320 -0.001 0.000 0.217 42 A C 2.507 180.015 177.584 -0.127 0.000 1.186 42 A CA 1.379 53.349 52.037 -0.110 0.000 0.624 42 A CB -0.988 17.951 19.000 -0.102 0.000 0.822 42 A HN 0.377 nan 8.150 nan 0.000 0.444 43 L N -0.552 120.618 121.223 -0.088 0.000 2.079 43 L HA -0.261 4.078 4.340 -0.001 0.000 0.210 43 L C 2.379 179.219 176.870 -0.050 0.000 1.081 43 L CA 1.778 56.575 54.840 -0.071 0.000 0.752 43 L CB -0.761 41.267 42.059 -0.052 0.000 0.896 43 L HN 0.524 nan 8.230 nan 0.000 0.433 44 N N -0.295 118.383 118.700 -0.037 0.000 2.069 44 N HA -0.198 4.541 4.740 -0.001 0.000 0.191 44 N C 1.780 177.291 175.510 0.002 0.000 1.031 44 N CA 1.174 54.217 53.050 -0.012 0.000 0.852 44 N CB 0.048 38.532 38.487 -0.006 0.000 1.018 44 N HN 0.326 nan 8.380 nan 0.000 0.423 45 K N 0.828 121.215 120.400 -0.022 0.000 2.057 45 K HA -0.049 4.270 4.320 -0.001 0.000 0.206 45 K C 1.924 178.540 176.600 0.026 0.000 1.050 45 K CA 0.775 57.070 56.287 0.012 0.000 0.935 45 K CB -0.298 32.173 32.500 -0.049 0.000 0.715 45 K HN 0.237 nan 8.250 nan 0.000 0.439 46 L N 1.589 122.731 121.223 -0.136 0.000 2.450 46 L HA -0.163 4.176 4.340 -0.001 0.000 0.224 46 L C 2.426 179.349 176.870 0.089 0.000 1.149 46 L CA 0.587 55.380 54.840 -0.079 0.000 0.816 46 L CB -0.311 41.642 42.059 -0.176 0.000 0.932 46 L HN 0.178 nan 8.230 nan 0.000 0.449 47 Q N 0.012 119.850 119.800 0.063 0.000 2.079 47 Q HA -0.137 4.202 4.340 -0.001 0.000 0.200 47 Q C 2.514 178.567 176.000 0.088 0.000 0.974 47 Q CA 1.686 57.525 55.803 0.059 0.000 0.840 47 Q CB -0.505 28.255 28.738 0.038 0.000 0.898 47 Q HN 0.508 nan 8.270 nan 0.000 0.430 48 A N 0.465 123.359 122.820 0.123 0.000 2.024 48 A HA 0.134 4.454 4.320 -0.001 0.000 0.220 48 A C 1.181 178.832 177.584 0.111 0.000 1.164 48 A CA 1.513 53.621 52.037 0.118 0.000 0.643 48 A CB -0.831 18.264 19.000 0.158 0.000 0.806 48 A HN 0.485 nan 8.150 nan 0.000 0.451 49 G N -3.349 105.556 108.800 0.175 0.000 2.796 49 G HA2 0.345 4.305 3.960 -0.001 0.000 0.571 49 G HA3 0.345 4.305 3.960 -0.001 0.000 0.571 49 G C 1.107 176.033 174.900 0.044 0.000 1.370 49 G CA 0.483 45.668 45.100 0.142 0.000 0.856 49 G HN 2.158 nan 8.290 nan 0.000 0.538 50 G N -1.960 106.840 108.800 0.000 0.000 2.148 50 G HA2 -0.055 3.904 3.960 -0.001 0.000 0.254 50 G HA3 -0.055 3.904 3.960 -0.001 0.000 0.254 50 G C 0.471 175.256 174.900 -0.192 0.000 0.981 50 G CA 0.954 45.989 45.100 -0.109 0.000 0.670 50 G HN 1.529 nan 8.290 nan 0.000 0.528 51 F N 0.085 120.037 119.950 0.003 0.000 2.418 51 F HA 0.516 5.042 4.527 -0.002 0.000 0.341 51 F C 1.623 177.405 175.800 -0.030 0.000 1.120 51 F CA 1.111 59.110 58.000 -0.002 0.000 1.232 51 F CB 1.622 40.625 39.000 0.004 0.000 1.175 51 F HN 0.014 nan 8.300 nan 0.000 0.569 52 G N 1.352 110.223 108.800 0.119 0.000 3.342 52 G HA2 0.214 4.173 3.960 -0.001 0.000 0.252 52 G HA3 0.214 4.173 3.960 -0.001 0.000 0.252 52 G C -1.012 173.886 174.900 -0.002 0.000 1.011 52 G CA 0.179 45.293 45.100 0.023 0.000 0.869 52 G HN 0.389 nan 8.290 nan 0.000 0.514 53 F N 0.418 120.247 119.950 -0.202 0.000 2.654 53 F HA 0.590 5.116 4.527 -0.001 0.000 0.314 53 F C -1.737 173.992 175.800 -0.119 0.000 1.116 53 F CA -1.457 56.367 58.000 -0.293 0.000 1.017 53 F CB 1.463 39.978 39.000 -0.808 0.000 1.285 53 F HN -0.135 nan 8.300 nan 0.000 0.448 54 I N 6.192 126.786 120.570 0.041 0.000 2.474 54 I HA 0.525 4.695 4.170 -0.001 0.000 0.294 54 I C -0.896 175.375 176.117 0.257 0.000 1.005 54 I CA -0.656 60.718 61.300 0.124 0.000 1.113 54 I CB 2.072 40.049 38.000 -0.038 0.000 1.289 54 I HN 0.384 nan 8.210 nan 0.000 0.436 55 I N 4.659 125.396 120.570 0.279 0.000 2.411 55 I HA 0.337 4.507 4.170 -0.001 0.000 0.284 55 I C -0.323 175.891 176.117 0.162 0.000 1.012 55 I CA -0.131 61.317 61.300 0.247 0.000 1.119 55 I CB 1.754 39.914 38.000 0.267 0.000 1.261 55 I HN 0.462 nan 8.210 nan 0.000 0.448 56 S N 4.968 120.749 115.700 0.135 0.000 2.526 56 S HA 0.328 4.797 4.470 -0.001 0.000 0.293 56 S C -1.011 173.685 174.600 0.160 0.000 1.092 56 S CA -0.710 57.562 58.200 0.119 0.000 0.980 56 S CB 1.776 65.021 63.200 0.076 0.000 1.048 56 S HN 0.635 nan 8.310 nan 0.000 0.483 57 D N 2.749 123.245 120.400 0.161 0.000 2.304 57 D HA 0.048 4.688 4.640 -0.001 0.000 0.247 57 D C 0.712 177.157 176.300 0.241 0.000 1.089 57 D CA -0.414 53.711 54.000 0.210 0.000 0.910 57 D CB 0.694 41.612 40.800 0.197 0.000 1.199 57 D HN 0.783 nan 8.370 nan 0.000 0.426 58 W N 4.160 125.503 121.300 0.072 0.000 2.381 58 W HA -0.112 4.549 4.660 0.000 0.000 0.301 58 W C 0.310 176.860 176.519 0.053 0.000 1.205 58 W CA 0.400 57.778 57.345 0.056 0.000 1.285 58 W CB 0.168 29.663 29.460 0.058 0.000 1.133 58 W HN 0.350 nan 8.180 nan 0.000 0.521 59 N N 1.487 120.323 118.700 0.225 0.000 2.527 59 N HA 0.250 4.990 4.740 -0.001 0.000 0.236 59 N C -1.297 174.254 175.510 0.069 0.000 0.999 59 N CA 0.267 53.371 53.050 0.090 0.000 0.935 59 N CB 0.064 38.679 38.487 0.214 0.000 1.132 59 N HN -0.075 nan 8.380 nan 0.000 0.511 60 M N 2.818 122.408 119.600 -0.017 0.000 2.531 60 M HA 0.487 4.966 4.480 -0.001 0.000 0.286 60 M C -2.476 173.794 176.300 -0.049 0.000 1.232 60 M CA -1.824 53.468 55.300 -0.013 0.000 0.877 60 M CB 2.932 35.523 32.600 -0.015 0.000 1.726 60 M HN 0.296 nan 8.290 nan 0.000 0.463 61 P HA 0.362 nan 4.420 nan 0.000 0.279 61 P C -0.687 176.579 177.300 -0.056 0.000 1.252 61 P CA 0.078 63.146 63.100 -0.054 0.000 0.811 61 P CB 0.963 32.628 31.700 -0.058 0.000 1.035 62 N N -1.193 117.474 118.700 -0.054 0.000 1.712 62 N HA -0.214 4.526 4.740 -0.001 0.000 0.212 62 N C 0.207 175.682 175.510 -0.058 0.000 0.853 62 N CA 1.683 54.703 53.050 -0.050 0.000 4.255 62 N CB -1.252 37.209 38.487 -0.044 0.000 0.684 62 N HN 0.584 nan 8.380 nan 0.000 0.241 63 M N 2.252 121.813 119.600 -0.065 0.000 2.122 63 M HA 0.207 4.687 4.480 -0.001 0.000 0.269 63 M C -1.522 174.722 176.300 -0.094 0.000 0.954 63 M CA -0.578 54.676 55.300 -0.077 0.000 0.998 63 M CB 1.190 33.752 32.600 -0.064 0.000 1.755 63 M HN 0.229 nan 8.290 nan 0.000 0.459 64 D N 3.019 123.338 120.400 -0.134 0.000 2.433 64 D HA 0.371 5.010 4.640 -0.001 0.000 0.255 64 D C 1.191 177.378 176.300 -0.190 0.000 1.226 64 D CA -0.020 53.868 54.000 -0.187 0.000 1.015 64 D CB 0.366 40.989 40.800 -0.295 0.000 1.091 64 D HN 0.601 nan 8.370 nan 0.000 0.527 65 G N -0.661 108.009 108.800 -0.216 0.000 2.446 65 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.217 65 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.217 65 G C 1.308 176.122 174.900 -0.143 0.000 1.168 65 G CA 1.040 46.075 45.100 -0.108 0.000 0.771 65 G HN 0.439 nan 8.290 nan 0.000 0.551 66 L N 0.686 121.701 121.223 -0.346 0.000 2.046 66 L HA 0.014 4.354 4.340 -0.001 0.000 0.208 66 L C 2.671 179.460 176.870 -0.134 0.000 1.077 66 L CA 2.085 56.788 54.840 -0.228 0.000 0.747 66 L CB -0.549 41.272 42.059 -0.396 0.000 0.896 66 L HN 0.395 nan 8.230 nan 0.000 0.432 67 E N -0.829 119.274 120.200 -0.162 0.000 2.072 67 E HA -0.231 4.119 4.350 -0.001 0.000 0.191 67 E C 2.109 178.662 176.600 -0.078 0.000 0.985 67 E CA 1.252 57.589 56.400 -0.105 0.000 0.801 67 E CB -0.346 29.290 29.700 -0.107 0.000 0.750 67 E HN 0.417 nan 8.360 nan 0.000 0.452 68 L N 1.368 122.543 121.223 -0.080 0.000 2.012 68 L HA -0.173 4.166 4.340 -0.001 0.000 0.210 68 L C 2.261 179.100 176.870 -0.053 0.000 1.073 68 L CA 1.379 56.181 54.840 -0.063 0.000 0.748 68 L CB -0.623 41.401 42.059 -0.058 0.000 0.891 68 L HN 0.135 nan 8.230 nan 0.000 0.431 69 L N -0.021 121.175 121.223 -0.044 0.000 1.990 69 L HA -0.274 4.065 4.340 -0.001 0.000 0.213 69 L C 2.488 179.337 176.870 -0.034 0.000 1.072 69 L CA 2.061 56.881 54.840 -0.033 0.000 0.755 69 L CB -0.841 41.217 42.059 -0.003 0.000 0.889 69 L HN 0.305 nan 8.230 nan 0.000 0.432 70 K N -1.422 118.958 120.400 -0.033 0.000 2.097 70 K HA -0.125 4.194 4.320 -0.001 0.000 0.206 70 K C 1.826 178.406 176.600 -0.033 0.000 1.049 70 K CA 1.822 58.092 56.287 -0.029 0.000 0.933 70 K CB -0.285 32.197 32.500 -0.029 0.000 0.717 70 K HN 0.462 nan 8.250 nan 0.000 0.442 71 T N 1.324 115.854 114.554 -0.039 0.000 2.857 71 T HA -0.019 4.331 4.350 -0.001 0.000 0.266 71 T C 1.852 176.529 174.700 -0.038 0.000 1.048 71 T CA 0.825 62.903 62.100 -0.038 0.000 1.139 71 T CB -0.061 68.782 68.868 -0.041 0.000 0.874 71 T HN 0.125 nan 8.240 nan 0.000 0.455 72 I N 0.551 121.095 120.570 -0.044 0.000 2.315 72 I HA -0.115 4.054 4.170 -0.001 0.000 0.248 72 I C 2.775 178.866 176.117 -0.042 0.000 1.117 72 I CA 0.932 62.203 61.300 -0.048 0.000 1.404 72 I CB -0.169 37.795 38.000 -0.061 0.000 1.071 72 I HN 0.037 nan 8.210 nan 0.000 0.419 73 R N 0.784 121.260 120.500 -0.040 0.000 2.115 73 R HA 0.013 4.353 4.340 -0.001 0.000 0.226 73 R C 2.124 178.408 176.300 -0.028 0.000 1.100 73 R CA 1.312 57.390 56.100 -0.035 0.000 0.980 73 R CB -0.567 29.714 30.300 -0.033 0.000 0.875 73 R HN 0.316 nan 8.270 nan 0.000 0.445 74 A N 0.800 123.604 122.820 -0.025 0.000 2.208 74 A HA -0.048 4.271 4.320 -0.001 0.000 0.209 74 A C 0.567 178.140 177.584 -0.019 0.000 1.161 74 A CA 0.108 52.133 52.037 -0.020 0.000 0.782 74 A CB -0.047 18.942 19.000 -0.019 0.000 0.816 74 A HN 0.071 nan 8.150 nan 0.000 0.477 75 D N 0.130 120.517 120.400 -0.021 0.000 2.317 75 D HA 0.197 4.837 4.640 -0.001 0.000 0.234 75 D C 1.393 177.684 176.300 -0.015 0.000 1.112 75 D CA 0.607 54.596 54.000 -0.018 0.000 0.840 75 D CB 1.398 42.187 40.800 -0.019 0.000 1.078 75 D HN 0.224 nan 8.370 nan 0.000 0.486 76 S N 3.119 118.812 115.700 -0.012 0.000 2.402 76 S HA -0.207 4.263 4.470 -0.001 0.000 0.233 76 S C 1.715 176.310 174.600 -0.008 0.000 1.030 76 S CA 1.179 59.373 58.200 -0.010 0.000 1.003 76 S CB -0.041 63.155 63.200 -0.007 0.000 0.813 76 S HN 0.467 nan 8.310 nan 0.000 0.477 77 A N 0.605 123.422 122.820 -0.005 0.000 2.132 77 A HA 0.497 4.817 4.320 -0.001 0.000 0.213 77 A C 1.984 179.568 177.584 -0.000 0.000 1.154 77 A CA 0.628 52.665 52.037 -0.000 0.000 0.753 77 A CB -0.264 18.740 19.000 0.006 0.000 0.826 77 A HN 0.621 nan 8.150 nan 0.000 0.469 78 M N -0.602 118.993 119.600 -0.008 0.000 2.300 78 M HA 0.045 4.524 4.480 -0.001 0.000 0.313 78 M C 1.478 177.759 176.300 -0.030 0.000 0.988 78 M CA 0.622 55.914 55.300 -0.014 0.000 1.012 78 M CB 0.539 33.128 32.600 -0.018 0.000 1.586 78 M HN 0.371 nan 8.290 nan 0.000 0.562 79 S N 0.653 116.336 115.700 -0.028 0.000 2.537 79 S HA -0.006 4.464 4.470 -0.001 0.000 0.240 79 S C 1.590 176.163 174.600 -0.046 0.000 0.981 79 S CA 0.948 59.126 58.200 -0.036 0.000 0.948 79 S CB -0.333 62.849 63.200 -0.029 0.000 0.759 79 S HN 0.476 nan 8.310 nan 0.000 0.531 80 A N 0.214 123.006 122.820 -0.046 0.000 2.303 80 A HA 0.513 4.832 4.320 -0.001 0.000 0.217 80 A C 0.494 178.027 177.584 -0.084 0.000 1.205 80 A CA -0.409 51.595 52.037 -0.055 0.000 0.875 80 A CB -0.126 18.851 19.000 -0.037 0.000 0.910 80 A HN 0.408 nan 8.150 nan 0.000 0.501 81 L N 1.871 123.039 121.223 -0.091 0.000 2.540 81 L HA 0.198 4.538 4.340 -0.001 0.000 0.276 81 L C -2.218 174.509 176.870 -0.238 0.000 1.212 81 L CA -1.582 53.174 54.840 -0.139 0.000 0.893 81 L CB 0.004 42.000 42.059 -0.104 0.000 1.138 81 L HN 0.076 nan 8.230 nan 0.000 0.491 82 P HA 0.136 nan 4.420 nan 0.000 0.271 82 P C -1.001 175.884 177.300 -0.691 0.000 1.216 82 P CA -0.086 62.640 63.100 -0.623 0.000 0.771 82 P CB 0.760 31.819 31.700 -1.068 0.000 0.864 83 V N 4.848 124.482 119.914 -0.466 0.000 2.447 83 V HA 0.221 4.341 4.120 -0.001 0.000 0.292 83 V C -0.177 175.804 176.094 -0.189 0.000 1.021 83 V CA -0.714 61.419 62.300 -0.278 0.000 0.850 83 V CB 1.617 33.349 31.823 -0.151 0.000 1.005 83 V HN 0.363 nan 8.190 nan 0.000 0.426 84 L N 6.085 127.275 121.223 -0.056 0.000 2.264 84 L HA 0.685 5.025 4.340 -0.001 0.000 0.289 84 L C -0.227 176.674 176.870 0.052 0.000 1.044 84 L CA -0.046 54.804 54.840 0.016 0.000 0.807 84 L CB 1.254 43.427 42.059 0.189 0.000 1.192 84 L HN 0.744 nan 8.230 nan 0.000 0.425 85 M N 5.152 124.778 119.600 0.042 0.000 2.233 85 M HA 0.505 4.984 4.480 -0.001 0.000 0.355 85 M C -1.128 175.255 176.300 0.138 0.000 1.191 85 M CA -0.078 55.298 55.300 0.128 0.000 1.101 85 M CB 1.247 33.949 32.600 0.170 0.000 1.592 85 M HN 0.379 nan 8.290 nan 0.000 0.461 86 V N 3.669 123.693 119.914 0.183 0.000 2.435 86 V HA 0.709 4.828 4.120 -0.001 0.000 0.290 86 V C -0.100 176.110 176.094 0.193 0.000 1.030 86 V CA -0.578 61.844 62.300 0.204 0.000 0.881 86 V CB 1.442 33.426 31.823 0.269 0.000 0.983 86 V HN 0.896 nan 8.190 nan 0.000 0.445 87 T N 2.614 117.248 114.554 0.133 0.000 2.896 87 T HA 0.642 4.991 4.350 -0.001 0.000 0.297 87 T C 0.738 175.474 174.700 0.060 0.000 1.108 87 T CA 0.333 62.477 62.100 0.074 0.000 1.004 87 T CB 2.020 70.829 68.868 -0.099 0.000 1.159 87 T HN 0.751 nan 8.240 nan 0.000 0.499 88 A N 1.755 124.603 122.820 0.047 0.000 2.123 88 A HA 0.373 4.692 4.320 -0.001 0.000 0.214 88 A C 0.646 178.229 177.584 -0.002 0.000 1.152 88 A CA 0.729 52.779 52.037 0.022 0.000 0.728 88 A CB -0.234 18.779 19.000 0.021 0.000 0.814 88 A HN 0.799 nan 8.150 nan 0.000 0.464 89 E N -0.748 119.436 120.200 -0.025 0.000 2.406 89 E HA 0.494 4.843 4.350 -0.001 0.000 0.297 89 E C -0.952 175.589 176.600 -0.098 0.000 0.917 89 E CA -0.554 55.817 56.400 -0.048 0.000 0.795 89 E CB 0.954 30.637 29.700 -0.029 0.000 1.285 89 E HN 0.233 nan 8.360 nan 0.000 0.400 90 A N 4.558 127.314 122.820 -0.105 0.000 2.488 90 A HA 0.365 4.684 4.320 -0.001 0.000 0.249 90 A C -0.392 177.111 177.584 -0.135 0.000 1.083 90 A CA 0.098 52.046 52.037 -0.148 0.000 0.768 90 A CB 0.331 19.245 19.000 -0.144 0.000 1.017 90 A HN 0.540 nan 8.150 nan 0.000 0.496 91 K N 1.895 122.194 120.400 -0.169 0.000 2.507 91 K HA 0.175 4.494 4.320 -0.001 0.000 0.251 91 K C 0.447 176.969 176.600 -0.129 0.000 0.943 91 K CA -0.698 55.515 56.287 -0.124 0.000 0.794 91 K CB 2.137 34.575 32.500 -0.104 0.000 1.188 91 K HN 0.735 nan 8.250 nan 0.000 0.428 92 K N 2.119 122.466 120.400 -0.088 0.000 2.034 92 K HA -0.246 4.073 4.320 -0.001 0.000 0.214 92 K C 0.932 177.497 176.600 -0.059 0.000 1.051 92 K CA 2.230 58.474 56.287 -0.072 0.000 0.931 92 K CB 0.103 32.574 32.500 -0.049 0.000 0.715 92 K HN 0.446 nan 8.250 nan 0.000 0.446 93 E N 0.536 120.713 120.200 -0.038 0.000 2.204 93 E HA -0.089 4.261 4.350 -0.001 0.000 0.194 93 E C 1.653 178.246 176.600 -0.010 0.000 0.989 93 E CA 1.328 57.724 56.400 -0.006 0.000 0.824 93 E CB -0.494 29.220 29.700 0.024 0.000 0.756 93 E HN 0.578 nan 8.360 nan 0.000 0.477 94 N N 0.172 118.813 118.700 -0.098 0.000 2.106 94 N HA -0.048 4.692 4.740 -0.001 0.000 0.188 94 N C 1.808 177.141 175.510 -0.294 0.000 1.029 94 N CA 0.823 53.698 53.050 -0.292 0.000 0.848 94 N CB -0.109 37.981 38.487 -0.662 0.000 1.007 94 N HN 0.095 nan 8.380 nan 0.000 0.423 95 I N 0.997 121.442 120.570 -0.208 0.000 2.179 95 I HA -0.245 3.924 4.170 -0.001 0.000 0.242 95 I C 1.838 177.957 176.117 0.003 0.000 1.088 95 I CA 0.802 62.051 61.300 -0.086 0.000 1.357 95 I CB -0.111 37.837 38.000 -0.087 0.000 1.051 95 I HN 0.144 nan 8.210 nan 0.000 0.409 96 I N 0.988 121.557 120.570 -0.002 0.000 2.202 96 I HA -0.216 3.954 4.170 -0.001 0.000 0.242 96 I C 2.791 178.941 176.117 0.056 0.000 1.091 96 I CA 1.538 62.855 61.300 0.029 0.000 1.368 96 I CB -1.640 36.371 38.000 0.020 0.000 1.058 96 I HN 0.148 nan 8.210 nan 0.000 0.410 97 A N 0.676 123.545 122.820 0.082 0.000 1.883 97 A HA -0.174 4.145 4.320 -0.001 0.000 0.217 97 A C 2.552 180.232 177.584 0.160 0.000 1.186 97 A CA 2.358 54.477 52.037 0.137 0.000 0.624 97 A CB -1.030 18.107 19.000 0.228 0.000 0.822 97 A HN 0.408 nan 8.150 nan 0.000 0.444 98 A N -0.266 122.670 122.820 0.193 0.000 1.877 98 A HA 0.163 4.482 4.320 -0.001 0.000 0.216 98 A C 2.542 180.181 177.584 0.091 0.000 1.186 98 A CA 2.224 54.380 52.037 0.199 0.000 0.620 98 A CB -1.123 18.004 19.000 0.211 0.000 0.822 98 A HN 1.112 nan 8.150 nan 0.000 0.443 99 A N -0.598 122.264 122.820 0.070 0.000 1.883 99 A HA -0.256 4.064 4.320 -0.001 0.000 0.217 99 A C 2.107 179.706 177.584 0.026 0.000 1.186 99 A CA 1.770 53.829 52.037 0.036 0.000 0.624 99 A CB -0.694 18.340 19.000 0.057 0.000 0.822 99 A HN 0.654 nan 8.150 nan 0.000 0.444 100 Q N -0.982 118.840 119.800 0.038 0.000 2.226 100 Q HA -0.030 4.310 4.340 -0.001 0.000 0.204 100 Q C 2.008 178.023 176.000 0.025 0.000 0.975 100 Q CA 1.087 56.907 55.803 0.029 0.000 0.866 100 Q CB -0.287 28.471 28.738 0.033 0.000 0.915 100 Q HN 0.691 nan 8.270 nan 0.000 0.440 101 A N -0.348 122.493 122.820 0.036 0.000 2.251 101 A HA 0.341 4.661 4.320 -0.001 0.000 0.209 101 A C 1.358 178.944 177.584 0.004 0.000 1.187 101 A CA 0.750 52.802 52.037 0.025 0.000 0.823 101 A CB 0.129 19.156 19.000 0.045 0.000 0.846 101 A HN 0.417 nan 8.150 nan 0.000 0.486 102 G N -2.013 106.785 108.800 -0.004 0.000 2.154 102 G HA2 0.186 4.145 3.960 -0.001 0.000 0.186 102 G HA3 0.186 4.145 3.960 -0.001 0.000 0.186 102 G C 0.362 175.227 174.900 -0.058 0.000 1.000 102 G CA 0.030 45.110 45.100 -0.033 0.000 0.664 102 G HN 1.459 nan 8.290 nan 0.000 0.513 103 A N 0.359 123.148 122.820 -0.051 0.000 2.498 103 A HA 0.670 4.989 4.320 -0.001 0.000 0.239 103 A C 1.574 179.056 177.584 -0.169 0.000 1.068 103 A CA 1.234 53.216 52.037 -0.092 0.000 0.766 103 A CB 0.412 19.374 19.000 -0.063 0.000 1.003 103 A HN 0.973 nan 8.150 nan 0.000 0.497 104 S N 0.760 116.327 115.700 -0.221 0.000 2.446 104 S HA 0.346 4.815 4.470 -0.001 0.000 0.225 104 S C 0.979 175.357 174.600 -0.370 0.000 1.016 104 S CA 0.818 58.864 58.200 -0.256 0.000 0.943 104 S CB -0.039 62.990 63.200 -0.285 0.000 0.786 104 S HN 1.480 nan 8.310 nan 0.000 0.508 105 G N 0.110 108.601 108.800 -0.514 0.000 2.489 105 G HA2 0.546 4.505 3.960 -0.001 0.000 0.305 105 G HA3 0.546 4.505 3.960 -0.001 0.000 0.305 105 G C -2.320 172.067 174.900 -0.855 0.000 1.311 105 G CA -0.829 43.643 45.100 -1.047 0.000 0.813 105 G HN 0.176 nan 8.290 nan 0.000 0.480 106 Y N -2.359 117.908 120.300 -0.054 0.000 2.519 106 Y HA 0.833 5.383 4.550 -0.001 0.000 0.336 106 Y C -1.043 174.805 175.900 -0.086 0.000 1.089 106 Y CA -2.189 55.875 58.100 -0.061 0.000 1.025 106 Y CB 1.233 39.645 38.460 -0.079 0.000 1.318 106 Y HN 0.926 nan 8.280 nan 0.000 0.452 107 V N 2.415 122.433 119.914 0.172 0.000 2.888 107 V HA 0.782 4.902 4.120 -0.001 0.000 0.309 107 V C -1.537 174.606 176.094 0.082 0.000 1.114 107 V CA -0.859 61.459 62.300 0.030 0.000 0.940 107 V CB 2.311 33.991 31.823 -0.238 0.000 1.021 107 V HN 0.760 nan 8.190 nan 0.000 0.426 108 V N 6.994 126.963 119.914 0.092 0.000 2.439 108 V HA 0.463 4.583 4.120 -0.001 0.000 0.282 108 V C 0.168 176.417 176.094 0.258 0.000 1.039 108 V CA -0.642 61.729 62.300 0.118 0.000 0.913 108 V CB 1.580 33.422 31.823 0.031 0.000 0.983 108 V HN 0.952 nan 8.190 nan 0.000 0.460 109 K N 6.283 126.815 120.400 0.220 0.000 2.118 109 K HA 0.650 4.969 4.320 -0.001 0.000 0.267 109 K C -2.594 174.008 176.600 0.002 0.000 0.991 109 K CA -1.523 54.834 56.287 0.117 0.000 0.916 109 K CB 1.197 33.689 32.500 -0.014 0.000 1.041 109 K HN 0.422 nan 8.250 nan 0.000 0.455 110 P HA 0.200 nan 4.420 nan 0.000 0.276 110 P C -1.099 176.159 177.300 -0.069 0.000 1.244 110 P CA -0.349 62.634 63.100 -0.194 0.000 0.801 110 P CB 0.267 31.873 31.700 -0.157 0.000 1.006 111 F N -2.153 117.789 119.950 -0.015 0.000 2.643 111 F HA 0.697 5.223 4.527 -0.001 0.000 0.314 111 F C -0.101 175.693 175.800 -0.010 0.000 1.096 111 F CA -1.124 56.871 58.000 -0.010 0.000 0.953 111 F CB 0.651 39.650 39.000 -0.003 0.000 1.345 111 F HN 0.397 nan 8.300 nan 0.000 0.468 112 T N -1.720 113.003 114.554 0.282 0.000 2.923 112 T HA 0.662 5.011 4.350 -0.001 0.000 0.281 112 T C 0.998 175.826 174.700 0.212 0.000 0.995 112 T CA -0.202 61.996 62.100 0.164 0.000 0.985 112 T CB 1.362 70.284 68.868 0.090 0.000 1.114 112 T HN 1.088 nan 8.240 nan 0.000 0.548 113 A N 0.532 123.426 122.820 0.123 0.000 1.902 113 A HA 0.186 4.505 4.320 -0.001 0.000 0.217 113 A C 2.623 180.253 177.584 0.077 0.000 1.181 113 A CA 1.944 54.043 52.037 0.102 0.000 0.623 113 A CB -1.620 17.418 19.000 0.063 0.000 0.818 113 A HN 1.256 nan 8.150 nan 0.000 0.443 114 A N -0.974 121.885 122.820 0.064 0.000 1.908 114 A HA -0.129 4.190 4.320 -0.001 0.000 0.218 114 A C 2.326 179.932 177.584 0.038 0.000 1.181 114 A CA 2.433 54.498 52.037 0.046 0.000 0.627 114 A CB -1.306 17.718 19.000 0.039 0.000 0.818 114 A HN 0.436 nan 8.150 nan 0.000 0.445 115 T N 0.067 114.651 114.554 0.049 0.000 2.737 115 T HA -0.074 4.276 4.350 -0.001 0.000 0.265 115 T C 1.853 176.515 174.700 -0.063 0.000 1.038 115 T CA 1.185 63.293 62.100 0.013 0.000 1.144 115 T CB -0.346 68.558 68.868 0.059 0.000 0.866 115 T HN 0.369 nan 8.240 nan 0.000 0.434 116 L N 0.825 122.009 121.223 -0.064 0.000 2.046 116 L HA -0.127 4.212 4.340 -0.001 0.000 0.208 116 L C 2.654 179.461 176.870 -0.106 0.000 1.077 116 L CA 1.800 56.531 54.840 -0.182 0.000 0.747 116 L CB -0.397 41.621 42.059 -0.068 0.000 0.896 116 L HN 0.384 nan 8.230 nan 0.000 0.432 117 E N -0.229 119.960 120.200 -0.018 0.000 2.058 117 E HA -0.327 4.022 4.350 -0.001 0.000 0.194 117 E C 1.971 178.576 176.600 0.009 0.000 0.997 117 E CA 1.623 58.041 56.400 0.029 0.000 0.801 117 E CB 0.063 29.801 29.700 0.063 0.000 0.746 117 E HN 0.393 nan 8.360 nan 0.000 0.450 118 E N 0.890 121.088 120.200 -0.003 0.000 2.077 118 E HA -0.191 4.158 4.350 -0.001 0.000 0.193 118 E C 1.836 178.419 176.600 -0.029 0.000 0.989 118 E CA 1.372 57.771 56.400 -0.000 0.000 0.800 118 E CB 0.027 29.730 29.700 0.005 0.000 0.746 118 E HN 0.050 nan 8.360 nan 0.000 0.452 119 K N 0.209 120.568 120.400 -0.069 0.000 2.026 119 K HA -0.086 4.233 4.320 -0.001 0.000 0.208 119 K C 2.330 178.839 176.600 -0.152 0.000 1.048 119 K CA 1.119 57.353 56.287 -0.089 0.000 0.929 119 K CB -0.665 31.758 32.500 -0.128 0.000 0.713 119 K HN 0.273 nan 8.250 nan 0.000 0.439 120 L N 1.336 122.427 121.223 -0.220 0.000 1.989 120 L HA -0.233 4.106 4.340 -0.001 0.000 0.211 120 L C 2.112 178.683 176.870 -0.498 0.000 1.071 120 L CA 1.249 55.801 54.840 -0.480 0.000 0.749 120 L CB -0.720 41.086 42.059 -0.421 0.000 0.890 120 L HN 0.195 nan 8.230 nan 0.000 0.431 121 N N 0.387 119.025 118.700 -0.104 0.000 2.094 121 N HA -0.232 4.508 4.740 -0.001 0.000 0.191 121 N C 1.751 177.299 175.510 0.063 0.000 1.023 121 N CA 1.352 54.467 53.050 0.109 0.000 0.857 121 N CB -0.256 38.311 38.487 0.134 0.000 1.013 121 N HN 0.306 nan 8.380 nan 0.000 0.426 122 K N 0.706 121.104 120.400 -0.004 0.000 2.032 122 K HA -0.049 4.270 4.320 -0.001 0.000 0.209 122 K C 2.051 178.644 176.600 -0.012 0.000 1.048 122 K CA 1.032 57.322 56.287 0.005 0.000 0.927 122 K CB -0.135 32.365 32.500 -0.000 0.000 0.712 122 K HN 0.088 nan 8.250 nan 0.000 0.441 123 I N 0.294 120.807 120.570 -0.095 0.000 2.202 123 I HA -0.250 3.919 4.170 -0.001 0.000 0.242 123 I C 1.886 178.023 176.117 0.034 0.000 1.091 123 I CA 1.034 62.279 61.300 -0.091 0.000 1.368 123 I CB -0.266 37.650 38.000 -0.141 0.000 1.058 123 I HN 0.087 nan 8.210 nan 0.000 0.410 124 F N 0.990 121.005 119.950 0.108 0.000 2.161 124 F HA -0.221 4.305 4.527 -0.001 0.000 0.300 124 F C 2.554 178.388 175.800 0.057 0.000 1.089 124 F CA 1.513 59.570 58.000 0.095 0.000 1.282 124 F CB -1.023 38.046 39.000 0.114 0.000 1.010 124 F HN 0.147 nan 8.300 nan 0.000 0.485 125 E N 0.679 121.016 120.200 0.228 0.000 2.051 125 E HA -0.258 4.092 4.350 -0.001 0.000 0.192 125 E C 2.310 178.963 176.600 0.090 0.000 0.991 125 E CA 1.428 57.909 56.400 0.135 0.000 0.799 125 E CB -0.130 29.629 29.700 0.098 0.000 0.748 125 E HN 0.338 nan 8.360 nan 0.000 0.449 126 K N -0.243 120.197 120.400 0.066 0.000 2.097 126 K HA -0.135 4.184 4.320 -0.001 0.000 0.206 126 K C 1.578 178.198 176.600 0.034 0.000 1.049 126 K CA 0.933 57.241 56.287 0.034 0.000 0.933 126 K CB 0.093 32.596 32.500 0.004 0.000 0.717 126 K HN 0.125 nan 8.250 nan 0.000 0.442 127 L N 0.066 121.322 121.223 0.056 0.000 2.592 127 L HA 0.222 4.561 4.340 -0.001 0.000 0.227 127 L C 0.806 177.712 176.870 0.060 0.000 1.127 127 L CA 1.027 55.895 54.840 0.048 0.000 0.884 127 L CB 0.140 42.232 42.059 0.056 0.000 1.065 127 L HN 0.401 nan 8.230 nan 0.000 0.457 128 G N 0.060 108.905 108.800 0.074 0.000 2.314 128 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.292 128 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.292 128 G C 0.292 175.230 174.900 0.063 0.000 1.059 128 G CA 0.519 45.656 45.100 0.062 0.000 0.982 128 G HN 0.274 nan 8.290 nan 0.000 0.505 129 M N 0.000 119.661 119.600 0.102 0.000 2.572 129 M HA 0.000 4.479 4.480 -0.001 0.000 0.227 129 M CA 0.000 55.331 55.300 0.052 0.000 0.988 129 M CB 0.000 32.661 32.600 0.101 0.000 1.302 129 M HN 0.000 nan 8.290 nan 0.000 0.411