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 1vlz_1_A DATA FIRST_RESID 2 DATA SEQUENCE ADKELKFLVV DDFSTMRRIV RNLLKELGFN NVEEAEDGVD ALNKLQAGGY DATA SEQUENCE GFVISDWNMP NMDGLELLKT IRADGAMSAL PVLMVIAEAK 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 0.000 177.533 177.584 -0.086 0.000 1.274 2 A CA 0.000 51.859 52.037 -0.296 0.000 0.836 2 A CB 0.000 18.494 19.000 -0.843 0.000 0.831 3 D N 0.838 121.200 120.400 -0.064 0.000 2.382 3 D HA 0.153 4.794 4.640 0.001 0.000 0.259 3 D C 0.832 177.214 176.300 0.138 0.000 1.224 3 D CA 0.048 54.055 54.000 0.013 0.000 0.894 3 D CB 0.829 41.630 40.800 0.001 0.000 1.127 3 D HN 0.360 nan 8.370 nan 0.000 0.487 4 K N 2.870 123.308 120.400 0.064 0.000 2.442 4 K HA -0.108 4.212 4.320 0.001 0.000 0.198 4 K C 0.860 177.576 176.600 0.194 0.000 1.044 4 K CA 0.671 56.975 56.287 0.029 0.000 0.948 4 K CB 0.153 32.559 32.500 -0.158 0.000 0.762 4 K HN 0.635 nan 8.250 nan 0.000 0.472 5 E N 0.519 120.812 120.200 0.155 0.000 2.463 5 E HA 0.008 4.359 4.350 0.001 0.000 0.193 5 E C -0.087 176.613 176.600 0.168 0.000 1.041 5 E CA -0.395 56.090 56.400 0.142 0.000 0.879 5 E CB 0.062 29.799 29.700 0.063 0.000 0.997 5 E HN -0.018 nan 8.360 nan 0.000 0.478 6 L N 2.304 123.667 121.223 0.233 0.000 2.578 6 L HA -0.064 4.277 4.340 0.001 0.000 0.279 6 L C 0.199 177.151 176.870 0.138 0.000 1.227 6 L CA 0.898 55.796 54.840 0.097 0.000 0.900 6 L CB 0.278 42.343 42.059 0.011 0.000 1.144 6 L HN -0.168 nan 8.230 nan 0.000 0.496 7 K N 4.949 125.349 120.400 -0.000 0.000 2.267 7 K HA 0.282 4.602 4.320 0.001 0.000 0.282 7 K C -1.144 175.500 176.600 0.074 0.000 1.078 7 K CA -0.414 55.900 56.287 0.045 0.000 0.903 7 K CB 0.259 32.669 32.500 -0.150 0.000 1.111 7 K HN 0.408 nan 8.250 nan 0.000 0.475 8 F N 3.457 123.512 119.950 0.175 0.000 2.399 8 F HA 0.388 4.917 4.527 0.003 0.000 0.328 8 F C -0.071 175.923 175.800 0.324 0.000 1.084 8 F CA -0.965 57.179 58.000 0.239 0.000 1.053 8 F CB 1.090 40.149 39.000 0.097 0.000 1.209 8 F HN 0.313 nan 8.300 nan 0.000 0.502 9 L N 2.954 124.441 121.223 0.439 0.000 2.325 9 L HA 0.649 4.989 4.340 0.001 0.000 0.281 9 L C -1.244 175.754 176.870 0.214 0.000 1.004 9 L CA -0.535 54.447 54.840 0.238 0.000 0.823 9 L CB 1.441 43.444 42.059 -0.092 0.000 1.236 9 L HN 0.325 nan 8.230 nan 0.000 0.415 10 V N 5.948 125.968 119.914 0.177 0.000 2.370 10 V HA 0.519 4.640 4.120 0.001 0.000 0.283 10 V C -0.430 175.724 176.094 0.101 0.000 1.023 10 V CA -0.624 61.766 62.300 0.149 0.000 0.857 10 V CB 1.577 33.477 31.823 0.128 0.000 0.985 10 V HN 0.500 nan 8.190 nan 0.000 0.443 11 V N 3.898 123.870 119.914 0.097 0.000 2.409 11 V HA 0.713 4.834 4.120 0.001 0.000 0.291 11 V C -0.683 175.465 176.094 0.089 0.000 1.020 11 V CA -0.335 62.007 62.300 0.070 0.000 0.848 11 V CB 1.641 33.489 31.823 0.041 0.000 0.990 11 V HN 0.920 nan 8.190 nan 0.000 0.430 12 D N 2.365 122.815 120.400 0.084 0.000 2.745 12 D HA 0.169 4.810 4.640 0.001 0.000 0.221 12 D C 0.053 176.414 176.300 0.102 0.000 1.237 12 D CA -0.304 53.761 54.000 0.110 0.000 0.781 12 D CB 2.516 43.397 40.800 0.134 0.000 1.575 12 D HN 0.615 nan 8.370 nan 0.000 0.482 13 D N 1.222 121.694 120.400 0.120 0.000 2.323 13 D HA -0.067 4.573 4.640 0.001 0.000 0.209 13 D C 0.727 177.140 176.300 0.187 0.000 0.973 13 D CA -0.065 54.005 54.000 0.116 0.000 0.874 13 D CB -0.015 40.838 40.800 0.088 0.000 0.930 13 D HN 0.143 nan 8.370 nan 0.000 0.521 14 F N 3.123 123.089 119.950 0.027 0.000 2.413 14 F HA 0.220 4.747 4.527 -0.001 0.000 0.359 14 F C 1.619 177.430 175.800 0.019 0.000 1.122 14 F CA -1.457 56.556 58.000 0.021 0.000 1.160 14 F CB 1.018 40.031 39.000 0.021 0.000 1.146 14 F HN -0.120 nan 8.300 nan 0.000 0.514 15 S N 2.111 117.711 115.700 -0.167 0.000 2.383 15 S HA -0.209 4.262 4.470 0.001 0.000 0.229 15 S C 1.794 176.125 174.600 -0.448 0.000 1.030 15 S CA 1.755 59.810 58.200 -0.241 0.000 1.002 15 S CB -0.898 62.221 63.200 -0.137 0.000 0.829 15 S HN 0.698 nan 8.310 nan 0.000 0.467 16 T N 2.261 116.262 114.554 -0.921 0.000 2.684 16 T HA -0.093 4.257 4.350 0.001 0.000 0.267 16 T C 1.750 176.146 174.700 -0.508 0.000 1.036 16 T CA 1.816 63.448 62.100 -0.779 0.000 1.148 16 T CB -0.492 67.795 68.868 -0.968 0.000 0.863 16 T HN 0.412 nan 8.240 nan 0.000 0.436 17 M N 1.229 120.525 119.600 -0.506 0.000 2.117 17 M HA -0.002 4.479 4.480 0.001 0.000 0.262 17 M C 2.146 178.398 176.300 -0.080 0.000 1.065 17 M CA 1.486 56.713 55.300 -0.121 0.000 1.114 17 M CB -0.354 32.325 32.600 0.130 0.000 1.361 17 M HN 0.012 nan 8.290 nan 0.000 0.408 18 R N -0.580 119.871 120.500 -0.081 0.000 2.091 18 R HA -0.172 4.169 4.340 0.001 0.000 0.238 18 R C 2.475 178.750 176.300 -0.042 0.000 1.136 18 R CA 2.137 58.222 56.100 -0.025 0.000 0.959 18 R CB -0.691 29.601 30.300 -0.014 0.000 0.856 18 R HN 0.538 nan 8.270 nan 0.000 0.437 19 R N 1.129 121.574 120.500 -0.091 0.000 2.092 19 R HA -0.061 4.280 4.340 0.001 0.000 0.231 19 R C 2.045 178.303 176.300 -0.071 0.000 1.119 19 R CA 1.605 57.659 56.100 -0.078 0.000 0.970 19 R CB -1.254 28.986 30.300 -0.100 0.000 0.864 19 R HN 0.238 nan 8.270 nan 0.000 0.440 20 I N 0.312 120.827 120.570 -0.093 0.000 2.163 20 I HA -0.231 3.940 4.170 0.001 0.000 0.240 20 I C 2.383 178.461 176.117 -0.064 0.000 1.081 20 I CA 1.418 62.661 61.300 -0.095 0.000 1.353 20 I CB -0.223 37.696 38.000 -0.135 0.000 1.054 20 I HN 0.153 nan 8.210 nan 0.000 0.407 21 V N 0.745 120.640 119.914 -0.032 0.000 2.332 21 V HA -0.304 3.817 4.120 0.001 0.000 0.248 21 V C 2.594 178.694 176.094 0.011 0.000 1.055 21 V CA 1.923 64.250 62.300 0.046 0.000 1.038 21 V CB -0.887 31.012 31.823 0.127 0.000 0.651 21 V HN 0.415 nan 8.190 nan 0.000 0.450 22 R N 0.273 120.768 120.500 -0.007 0.000 2.091 22 R HA -0.189 4.152 4.340 0.001 0.000 0.238 22 R C 2.262 178.549 176.300 -0.023 0.000 1.136 22 R CA 1.900 57.989 56.100 -0.018 0.000 0.959 22 R CB -0.264 30.033 30.300 -0.006 0.000 0.856 22 R HN 0.544 nan 8.270 nan 0.000 0.437 23 N N 0.801 119.488 118.700 -0.022 0.000 2.084 23 N HA -0.161 4.579 4.740 0.001 0.000 0.190 23 N C 1.912 177.415 175.510 -0.011 0.000 1.030 23 N CA 1.224 54.262 53.050 -0.020 0.000 0.849 23 N CB -0.343 38.127 38.487 -0.029 0.000 1.012 23 N HN 0.246 nan 8.380 nan 0.000 0.423 24 L N 0.720 121.943 121.223 -0.000 0.000 2.017 24 L HA -0.134 4.207 4.340 0.001 0.000 0.208 24 L C 2.314 179.196 176.870 0.019 0.000 1.073 24 L CA 0.934 55.791 54.840 0.028 0.000 0.745 24 L CB -0.587 41.522 42.059 0.084 0.000 0.894 24 L HN 0.144 nan 8.230 nan 0.000 0.432 25 L N 0.054 121.264 121.223 -0.023 0.000 2.042 25 L HA -0.260 4.080 4.340 0.001 0.000 0.210 25 L C 2.727 179.623 176.870 0.043 0.000 1.076 25 L CA 1.542 56.352 54.840 -0.050 0.000 0.749 25 L CB -0.491 41.413 42.059 -0.259 0.000 0.893 25 L HN 0.276 nan 8.230 nan 0.000 0.432 26 K N 0.648 121.049 120.400 0.002 0.000 2.097 26 K HA -0.270 4.051 4.320 0.001 0.000 0.206 26 K C 2.022 178.612 176.600 -0.017 0.000 1.049 26 K CA 1.875 58.161 56.287 -0.002 0.000 0.933 26 K CB -0.045 32.450 32.500 -0.008 0.000 0.717 26 K HN 0.283 nan 8.250 nan 0.000 0.442 27 E N 0.327 120.521 120.200 -0.009 0.000 2.208 27 E HA -0.113 4.237 4.350 0.001 0.000 0.193 27 E C 1.416 178.004 176.600 -0.021 0.000 0.988 27 E CA 0.789 57.182 56.400 -0.013 0.000 0.828 27 E CB 0.038 29.738 29.700 -0.001 0.000 0.763 27 E HN 0.404 nan 8.360 nan 0.000 0.478 28 L N -0.633 120.588 121.223 -0.003 0.000 2.591 28 L HA 0.295 4.636 4.340 0.001 0.000 0.228 28 L C 1.348 178.082 176.870 -0.228 0.000 1.133 28 L CA 0.375 55.208 54.840 -0.012 0.000 0.880 28 L CB 0.229 42.385 42.059 0.162 0.000 1.033 28 L HN 0.442 nan 8.230 nan 0.000 0.450 29 G N -0.126 108.537 108.800 -0.228 0.000 2.157 29 G HA2 -0.287 3.674 3.960 0.001 0.000 0.239 29 G HA3 -0.287 3.674 3.960 0.001 0.000 0.239 29 G C -0.048 174.596 174.900 -0.425 0.000 0.982 29 G CA -0.483 44.407 45.100 -0.349 0.000 0.650 29 G HN 0.188 nan 8.290 nan 0.000 0.527 30 F N 1.468 121.386 119.950 -0.054 0.000 2.334 30 F HA 0.509 5.036 4.527 -0.000 0.000 0.367 30 F C 0.985 176.748 175.800 -0.062 0.000 1.115 30 F CA -1.180 56.789 58.000 -0.053 0.000 1.116 30 F CB 1.199 40.092 39.000 -0.179 0.000 1.230 30 F HN -0.089 nan 8.300 nan 0.000 0.484 31 N N 1.374 120.159 118.700 0.140 0.000 2.236 31 N HA -0.041 4.700 4.740 0.001 0.000 0.196 31 N C 0.034 175.609 175.510 0.108 0.000 1.114 31 N CA 0.156 53.257 53.050 0.085 0.000 0.859 31 N CB 0.172 38.684 38.487 0.042 0.000 0.982 31 N HN 0.346 nan 8.380 nan 0.000 0.493 32 N N 1.302 120.106 118.700 0.173 0.000 2.918 32 N HA 0.160 4.901 4.740 0.001 0.000 0.247 32 N C -1.415 174.230 175.510 0.225 0.000 1.117 32 N CA -0.023 53.124 53.050 0.163 0.000 1.005 32 N CB 0.204 38.780 38.487 0.150 0.000 1.297 32 N HN -0.255 nan 8.380 nan 0.000 0.513 33 V N 1.782 121.801 119.914 0.175 0.000 2.656 33 V HA 0.524 4.644 4.120 0.001 0.000 0.307 33 V C -0.189 176.011 176.094 0.175 0.000 1.051 33 V CA -0.867 61.554 62.300 0.202 0.000 0.893 33 V CB 2.082 33.970 31.823 0.107 0.000 0.999 33 V HN 0.344 nan 8.190 nan 0.000 0.426 34 E N 2.185 122.524 120.200 0.232 0.000 2.299 34 E HA 0.643 4.994 4.350 0.001 0.000 0.265 34 E C -0.993 175.708 176.600 0.168 0.000 0.911 34 E CA -0.687 55.839 56.400 0.209 0.000 0.789 34 E CB 2.835 32.728 29.700 0.322 0.000 1.246 34 E HN 0.762 nan 8.360 nan 0.000 0.427 35 E N 0.007 120.275 120.200 0.114 0.000 2.299 35 E HA 0.809 5.159 4.350 0.001 0.000 0.265 35 E C -1.086 175.546 176.600 0.054 0.000 0.911 35 E CA -1.161 55.285 56.400 0.076 0.000 0.789 35 E CB 2.261 31.992 29.700 0.052 0.000 1.246 35 E HN 0.448 nan 8.360 nan 0.000 0.427 36 A N 0.986 123.828 122.820 0.037 0.000 2.549 36 A HA 0.324 4.644 4.320 0.001 0.000 0.297 36 A C -0.286 177.313 177.584 0.025 0.000 1.061 36 A CA -0.713 51.335 52.037 0.018 0.000 0.690 36 A CB 1.148 20.141 19.000 -0.011 0.000 1.287 36 A HN 0.836 nan 8.150 nan 0.000 0.402 37 E N 0.213 120.425 120.200 0.021 0.000 2.498 37 E HA 0.330 4.680 4.350 0.001 0.000 0.203 37 E C -0.435 176.181 176.600 0.026 0.000 1.013 37 E CA 0.473 56.891 56.400 0.030 0.000 0.927 37 E CB 0.053 29.771 29.700 0.031 0.000 1.012 37 E HN 0.674 nan 8.360 nan 0.000 0.482 38 D N -2.172 118.234 120.400 0.010 0.000 2.755 38 D HA 0.129 4.770 4.640 0.001 0.000 0.277 38 D C 0.764 177.053 176.300 -0.018 0.000 1.261 38 D CA -0.352 53.647 54.000 -0.001 0.000 0.759 38 D CB 0.141 40.940 40.800 -0.002 0.000 1.279 38 D HN -0.117 nan 8.370 nan 0.000 0.420 39 G N -0.565 108.215 108.800 -0.033 0.000 2.462 39 G HA2 -0.162 3.798 3.960 0.001 0.000 0.220 39 G HA3 -0.162 3.798 3.960 0.001 0.000 0.220 39 G C 1.231 176.105 174.900 -0.043 0.000 1.121 39 G CA 1.236 46.308 45.100 -0.046 0.000 0.758 39 G HN 0.325 nan 8.290 nan 0.000 0.559 40 V N 1.051 120.945 119.914 -0.033 0.000 2.307 40 V HA -0.145 3.976 4.120 0.001 0.000 0.245 40 V C 2.493 178.572 176.094 -0.026 0.000 1.045 40 V CA 2.166 64.449 62.300 -0.029 0.000 1.024 40 V CB -0.376 31.434 31.823 -0.022 0.000 0.651 40 V HN 0.398 nan 8.190 nan 0.000 0.449 41 D N 0.352 120.739 120.400 -0.021 0.000 2.117 41 D HA -0.144 4.496 4.640 0.001 0.000 0.197 41 D C 2.116 178.395 176.300 -0.035 0.000 0.987 41 D CA 1.615 55.605 54.000 -0.017 0.000 0.829 41 D CB -0.135 40.661 40.800 -0.006 0.000 0.961 41 D HN 0.353 nan 8.370 nan 0.000 0.460 42 A N 0.283 123.074 122.820 -0.047 0.000 1.865 42 A HA -0.126 4.195 4.320 0.001 0.000 0.217 42 A C 2.520 180.041 177.584 -0.104 0.000 1.191 42 A CA 1.437 53.424 52.037 -0.084 0.000 0.623 42 A CB -1.027 17.928 19.000 -0.075 0.000 0.826 42 A HN 0.364 nan 8.150 nan 0.000 0.444 43 L N -0.217 120.962 121.223 -0.074 0.000 2.042 43 L HA -0.225 4.115 4.340 0.001 0.000 0.210 43 L C 2.324 179.164 176.870 -0.050 0.000 1.076 43 L CA 1.299 56.100 54.840 -0.065 0.000 0.749 43 L CB -0.687 41.343 42.059 -0.048 0.000 0.893 43 L HN 0.394 nan 8.230 nan 0.000 0.432 44 N N 0.193 118.872 118.700 -0.036 0.000 2.166 44 N HA -0.157 4.584 4.740 0.001 0.000 0.186 44 N C 1.738 177.244 175.510 -0.007 0.000 1.019 44 N CA 1.172 54.213 53.050 -0.015 0.000 0.856 44 N CB -0.102 38.380 38.487 -0.007 0.000 0.993 44 N HN 0.389 nan 8.380 nan 0.000 0.426 45 K N 0.678 121.059 120.400 -0.032 0.000 2.062 45 K HA 0.054 4.375 4.320 0.001 0.000 0.205 45 K C 2.114 178.694 176.600 -0.032 0.000 1.051 45 K CA 0.433 56.711 56.287 -0.015 0.000 0.941 45 K CB -0.177 32.288 32.500 -0.059 0.000 0.719 45 K HN 0.134 nan 8.250 nan 0.000 0.440 46 L N 1.636 122.765 121.223 -0.156 0.000 2.127 46 L HA -0.220 4.121 4.340 0.001 0.000 0.211 46 L C 2.510 179.407 176.870 0.045 0.000 1.089 46 L CA 1.104 55.859 54.840 -0.140 0.000 0.757 46 L CB -0.368 41.585 42.059 -0.176 0.000 0.899 46 L HN 0.263 nan 8.230 nan 0.000 0.434 47 Q N -0.371 119.446 119.800 0.028 0.000 2.226 47 Q HA -0.166 4.175 4.340 0.001 0.000 0.204 47 Q C 2.371 178.414 176.000 0.073 0.000 0.975 47 Q CA 1.460 57.287 55.803 0.041 0.000 0.866 47 Q CB -0.325 28.427 28.738 0.024 0.000 0.915 47 Q HN 0.559 nan 8.270 nan 0.000 0.440 48 A N 1.127 124.013 122.820 0.110 0.000 1.933 48 A HA 0.179 4.499 4.320 0.001 0.000 0.218 48 A C 1.215 178.861 177.584 0.103 0.000 1.175 48 A CA 1.548 53.649 52.037 0.107 0.000 0.628 48 A CB -0.629 18.449 19.000 0.130 0.000 0.814 48 A HN 0.505 nan 8.150 nan 0.000 0.444 49 G N -4.366 104.536 108.800 0.171 0.000 2.612 49 G HA2 0.434 4.395 3.960 0.001 0.000 0.686 49 G HA3 0.434 4.395 3.960 0.001 0.000 0.686 49 G C 0.928 175.856 174.900 0.047 0.000 1.274 49 G CA 0.379 45.558 45.100 0.131 0.000 0.849 49 G HN 2.098 nan 8.290 nan 0.000 0.595 50 G N -1.644 107.164 108.800 0.014 0.000 2.176 50 G HA2 -0.133 3.827 3.960 0.001 0.000 0.253 50 G HA3 -0.133 3.827 3.960 0.001 0.000 0.253 50 G C 0.507 175.319 174.900 -0.148 0.000 0.979 50 G CA 1.075 46.121 45.100 -0.090 0.000 0.641 50 G HN 1.693 nan 8.290 nan 0.000 0.530 51 Y N 0.303 120.601 120.300 -0.004 0.000 2.425 51 Y HA 0.427 4.977 4.550 0.000 0.000 0.331 51 Y C 1.703 177.576 175.900 -0.044 0.000 1.157 51 Y CA 1.150 59.241 58.100 -0.014 0.000 1.372 51 Y CB 1.575 40.033 38.460 -0.003 0.000 1.253 51 Y HN 0.087 nan 8.280 nan 0.000 0.536 52 G N 2.237 111.070 108.800 0.055 0.000 3.062 52 G HA2 0.155 4.115 3.960 0.001 0.000 0.228 52 G HA3 0.155 4.115 3.960 0.001 0.000 0.228 52 G C -0.845 174.038 174.900 -0.028 0.000 1.094 52 G CA 0.218 45.306 45.100 -0.019 0.000 0.782 52 G HN 0.426 nan 8.290 nan 0.000 0.541 53 F N 0.005 119.804 119.950 -0.252 0.000 2.672 53 F HA 0.509 5.038 4.527 0.002 0.000 0.311 53 F C -1.454 174.286 175.800 -0.101 0.000 1.113 53 F CA -0.973 56.856 58.000 -0.285 0.000 0.996 53 F CB 1.939 40.506 39.000 -0.722 0.000 1.286 53 F HN -0.133 nan 8.300 nan 0.000 0.441 54 V N 6.053 126.014 119.914 0.079 0.000 2.487 54 V HA 0.544 4.665 4.120 0.001 0.000 0.298 54 V C -0.413 175.827 176.094 0.244 0.000 1.028 54 V CA -0.633 61.740 62.300 0.123 0.000 0.860 54 V CB 1.823 33.633 31.823 -0.022 0.000 0.991 54 V HN 0.539 nan 8.190 nan 0.000 0.427 55 I N 3.636 124.380 120.570 0.290 0.000 2.382 55 I HA 0.517 4.688 4.170 0.001 0.000 0.285 55 I C -0.116 176.109 176.117 0.180 0.000 1.007 55 I CA 0.003 61.464 61.300 0.269 0.000 1.142 55 I CB 1.818 39.993 38.000 0.292 0.000 1.289 55 I HN 0.610 nan 8.210 nan 0.000 0.453 56 S N 4.280 120.075 115.700 0.159 0.000 2.521 56 S HA 0.349 4.820 4.470 0.001 0.000 0.295 56 S C -0.895 173.810 174.600 0.176 0.000 1.098 56 S CA -0.640 57.641 58.200 0.135 0.000 0.999 56 S CB 1.700 64.948 63.200 0.079 0.000 1.034 56 S HN 0.644 nan 8.310 nan 0.000 0.483 57 D N 2.442 122.942 120.400 0.167 0.000 2.362 57 D HA 0.143 4.783 4.640 0.001 0.000 0.242 57 D C 0.931 177.359 176.300 0.212 0.000 1.132 57 D CA -0.219 53.911 54.000 0.216 0.000 0.907 57 D CB 0.420 41.333 40.800 0.188 0.000 1.195 57 D HN 0.663 nan 8.370 nan 0.000 0.429 58 W N 2.500 123.840 121.300 0.066 0.000 2.379 58 W HA -0.079 4.582 4.660 0.001 0.000 0.307 58 W C 0.231 176.769 176.519 0.032 0.000 1.200 58 W CA 0.572 57.944 57.345 0.045 0.000 1.297 58 W CB 0.031 29.518 29.460 0.044 0.000 1.140 58 W HN 0.364 nan 8.180 nan 0.000 0.507 59 N N 0.928 119.728 118.700 0.167 0.000 2.469 59 N HA 0.297 5.038 4.740 0.001 0.000 0.253 59 N C -1.229 174.304 175.510 0.039 0.000 0.970 59 N CA 0.196 53.287 53.050 0.068 0.000 0.940 59 N CB 0.395 38.977 38.487 0.158 0.000 1.128 59 N HN -0.127 nan 8.380 nan 0.000 0.503 60 M N 2.456 122.049 119.600 -0.011 0.000 2.578 60 M HA 0.465 4.946 4.480 0.001 0.000 0.276 60 M C -2.544 173.745 176.300 -0.018 0.000 1.245 60 M CA -1.712 53.588 55.300 0.000 0.000 0.871 60 M CB 2.497 35.097 32.600 0.001 0.000 1.722 60 M HN 0.285 nan 8.290 nan 0.000 0.473 61 P HA 0.468 nan 4.420 nan 0.000 0.278 61 P C -0.461 176.829 177.300 -0.017 0.000 1.258 61 P CA -0.004 63.090 63.100 -0.010 0.000 0.811 61 P CB 0.629 32.330 31.700 0.002 0.000 1.063 62 N N -1.618 117.071 118.700 -0.019 0.000 1.823 62 N HA -0.223 4.518 4.740 0.001 0.000 0.214 62 N C 0.089 175.579 175.510 -0.034 0.000 0.706 62 N CA 1.775 54.812 53.050 -0.022 0.000 4.239 62 N CB -1.133 37.345 38.487 -0.015 0.000 0.705 62 N HN 0.564 nan 8.380 nan 0.000 0.239 63 M N 2.098 121.672 119.600 -0.042 0.000 2.206 63 M HA 0.190 4.671 4.480 0.001 0.000 0.272 63 M C -1.506 174.745 176.300 -0.081 0.000 1.012 63 M CA -0.598 54.665 55.300 -0.062 0.000 0.986 63 M CB 1.481 34.047 32.600 -0.057 0.000 1.740 63 M HN 0.242 nan 8.290 nan 0.000 0.472 64 D N 3.404 123.733 120.400 -0.118 0.000 2.414 64 D HA 0.326 4.967 4.640 0.001 0.000 0.251 64 D C 1.078 177.245 176.300 -0.222 0.000 1.252 64 D CA 0.227 54.124 54.000 -0.172 0.000 0.999 64 D CB 0.370 41.034 40.800 -0.226 0.000 1.093 64 D HN 0.675 nan 8.370 nan 0.000 0.515 65 G N -0.466 108.151 108.800 -0.305 0.000 2.514 65 G HA2 -0.274 3.687 3.960 0.001 0.000 0.217 65 G HA3 -0.274 3.687 3.960 0.001 0.000 0.217 65 G C 1.358 176.033 174.900 -0.375 0.000 1.198 65 G CA 1.335 46.252 45.100 -0.305 0.000 0.780 65 G HN 0.478 nan 8.290 nan 0.000 0.565 66 L N 0.470 121.305 121.223 -0.647 0.000 2.042 66 L HA -0.015 4.326 4.340 0.001 0.000 0.210 66 L C 2.582 179.298 176.870 -0.257 0.000 1.076 66 L CA 2.148 56.686 54.840 -0.503 0.000 0.749 66 L CB -0.505 41.124 42.059 -0.717 0.000 0.893 66 L HN 0.149 nan 8.230 nan 0.000 0.432 67 E N -0.453 119.611 120.200 -0.227 0.000 2.106 67 E HA -0.191 4.159 4.350 0.001 0.000 0.192 67 E C 2.162 178.694 176.600 -0.113 0.000 0.984 67 E CA 1.306 57.622 56.400 -0.141 0.000 0.806 67 E CB -0.540 29.088 29.700 -0.120 0.000 0.750 67 E HN 0.465 nan 8.360 nan 0.000 0.458 68 L N 1.119 122.269 121.223 -0.121 0.000 1.989 68 L HA -0.172 4.169 4.340 0.001 0.000 0.211 68 L C 2.334 179.157 176.870 -0.080 0.000 1.071 68 L CA 1.434 56.219 54.840 -0.091 0.000 0.749 68 L CB -0.963 41.046 42.059 -0.084 0.000 0.890 68 L HN 0.130 nan 8.230 nan 0.000 0.431 69 L N 0.098 121.271 121.223 -0.084 0.000 1.997 69 L HA -0.283 4.058 4.340 0.001 0.000 0.216 69 L C 2.512 179.350 176.870 -0.053 0.000 1.074 69 L CA 2.158 56.962 54.840 -0.060 0.000 0.763 69 L CB -0.937 41.096 42.059 -0.045 0.000 0.890 69 L HN 0.339 nan 8.230 nan 0.000 0.434 70 K N -1.360 119.004 120.400 -0.059 0.000 2.063 70 K HA -0.159 4.161 4.320 0.001 0.000 0.208 70 K C 1.866 178.440 176.600 -0.044 0.000 1.048 70 K CA 2.010 58.269 56.287 -0.047 0.000 0.928 70 K CB -0.498 31.972 32.500 -0.050 0.000 0.713 70 K HN 0.457 nan 8.250 nan 0.000 0.442 71 T N 1.607 116.131 114.554 -0.050 0.000 2.746 71 T HA -0.091 4.259 4.350 0.001 0.000 0.267 71 T C 1.906 176.582 174.700 -0.041 0.000 1.039 71 T CA 1.111 63.185 62.100 -0.044 0.000 1.142 71 T CB -0.170 68.670 68.868 -0.047 0.000 0.866 71 T HN 0.141 nan 8.240 nan 0.000 0.444 72 I N 0.502 121.043 120.570 -0.047 0.000 2.252 72 I HA -0.138 4.033 4.170 0.001 0.000 0.245 72 I C 2.790 178.883 176.117 -0.040 0.000 1.102 72 I CA 1.003 62.275 61.300 -0.047 0.000 1.385 72 I CB -0.254 37.711 38.000 -0.058 0.000 1.064 72 I HN 0.049 nan 8.210 nan 0.000 0.414 73 R N 0.815 121.291 120.500 -0.039 0.000 2.152 73 R HA -0.043 4.298 4.340 0.001 0.000 0.232 73 R C 1.980 178.265 176.300 -0.026 0.000 1.117 73 R CA 1.352 57.433 56.100 -0.032 0.000 0.981 73 R CB -0.485 29.799 30.300 -0.027 0.000 0.870 73 R HN 0.353 nan 8.270 nan 0.000 0.451 74 A N 0.449 123.253 122.820 -0.026 0.000 2.238 74 A HA -0.006 4.314 4.320 0.001 0.000 0.210 74 A C 0.384 177.956 177.584 -0.020 0.000 1.179 74 A CA -0.195 51.829 52.037 -0.021 0.000 0.827 74 A CB 0.153 19.140 19.000 -0.022 0.000 0.856 74 A HN 0.015 nan 8.150 nan 0.000 0.488 75 D N 0.097 120.484 120.400 -0.022 0.000 2.347 75 D HA 0.342 4.983 4.640 0.001 0.000 0.235 75 D C 1.457 177.748 176.300 -0.016 0.000 1.149 75 D CA 0.524 54.512 54.000 -0.019 0.000 0.850 75 D CB 1.387 42.174 40.800 -0.022 0.000 1.061 75 D HN 0.085 nan 8.370 nan 0.000 0.487 76 G N 3.625 112.417 108.800 -0.012 0.000 2.574 76 G HA2 -0.355 3.606 3.960 0.001 0.000 0.220 76 G HA3 -0.355 3.606 3.960 0.001 0.000 0.220 76 G C 1.374 176.269 174.900 -0.009 0.000 1.173 76 G CA 1.273 46.367 45.100 -0.010 0.000 0.772 76 G HN 0.621 nan 8.290 nan 0.000 0.585 77 A N 0.498 123.313 122.820 -0.007 0.000 2.015 77 A HA 0.168 4.488 4.320 0.001 0.000 0.219 77 A C 2.222 179.803 177.584 -0.006 0.000 1.163 77 A CA 1.944 53.979 52.037 -0.004 0.000 0.646 77 A CB -0.296 18.704 19.000 0.001 0.000 0.806 77 A HN 0.768 nan 8.150 nan 0.000 0.448 78 M N -1.731 117.862 119.600 -0.012 0.000 2.625 78 M HA 0.230 4.711 4.480 0.001 0.000 0.396 78 M C 1.063 177.346 176.300 -0.029 0.000 1.174 78 M CA 0.659 55.949 55.300 -0.018 0.000 0.898 78 M CB 0.177 32.767 32.600 -0.018 0.000 1.450 78 M HN 0.199 nan 8.290 nan 0.000 0.522 79 S N 1.295 116.980 115.700 -0.025 0.000 2.402 79 S HA -0.084 4.387 4.470 0.001 0.000 0.233 79 S C 1.619 176.198 174.600 -0.035 0.000 1.030 79 S CA 1.373 59.556 58.200 -0.028 0.000 1.003 79 S CB -0.483 62.704 63.200 -0.021 0.000 0.813 79 S HN 0.688 nan 8.310 nan 0.000 0.477 80 A N 0.331 123.130 122.820 -0.035 0.000 2.379 80 A HA 0.542 4.862 4.320 0.001 0.000 0.236 80 A C 0.492 178.037 177.584 -0.065 0.000 1.272 80 A CA -0.518 51.493 52.037 -0.043 0.000 0.886 80 A CB -0.337 18.646 19.000 -0.029 0.000 0.962 80 A HN 0.457 nan 8.150 nan 0.000 0.504 81 L N 1.542 122.720 121.223 -0.075 0.000 2.513 81 L HA 0.272 4.613 4.340 0.001 0.000 0.272 81 L C -2.394 174.358 176.870 -0.196 0.000 1.187 81 L CA -1.740 53.032 54.840 -0.113 0.000 0.895 81 L CB 0.157 42.162 42.059 -0.091 0.000 1.147 81 L HN 0.010 nan 8.230 nan 0.000 0.483 82 P HA 0.106 nan 4.420 nan 0.000 0.267 82 P C -1.311 175.586 177.300 -0.671 0.000 1.209 82 P CA 0.063 62.824 63.100 -0.565 0.000 0.763 82 P CB 0.576 31.760 31.700 -0.860 0.000 0.816 83 V N 5.136 124.782 119.914 -0.447 0.000 2.447 83 V HA 0.283 4.403 4.120 0.001 0.000 0.292 83 V C -0.267 175.747 176.094 -0.133 0.000 1.021 83 V CA -0.653 61.495 62.300 -0.254 0.000 0.850 83 V CB 1.652 33.407 31.823 -0.113 0.000 1.005 83 V HN 0.350 nan 8.190 nan 0.000 0.426 84 L N 6.238 127.454 121.223 -0.012 0.000 2.272 84 L HA 0.635 4.976 4.340 0.001 0.000 0.289 84 L C -0.161 176.787 176.870 0.129 0.000 1.032 84 L CA 0.022 54.918 54.840 0.094 0.000 0.810 84 L CB 1.217 43.414 42.059 0.231 0.000 1.205 84 L HN 0.517 nan 8.230 nan 0.000 0.422 85 M N 5.534 125.230 119.600 0.160 0.000 2.188 85 M HA 0.341 4.822 4.480 0.001 0.000 0.357 85 M C -0.707 175.735 176.300 0.237 0.000 1.204 85 M CA -0.408 55.040 55.300 0.247 0.000 1.095 85 M CB 1.379 34.196 32.600 0.362 0.000 1.604 85 M HN 0.282 nan 8.290 nan 0.000 0.464 86 V N 5.917 125.989 119.914 0.263 0.000 2.370 86 V HA 0.543 4.663 4.120 0.001 0.000 0.279 86 V C 0.086 176.336 176.094 0.260 0.000 1.029 86 V CA -0.674 61.777 62.300 0.252 0.000 0.870 86 V CB 1.088 33.089 31.823 0.297 0.000 0.984 86 V HN 0.826 nan 8.190 nan 0.000 0.451 87 I N 1.858 122.528 120.570 0.166 0.000 2.740 87 I HA 0.838 5.008 4.170 0.001 0.000 0.303 87 I C 0.934 177.076 176.117 0.041 0.000 1.044 87 I CA -0.881 60.427 61.300 0.014 0.000 1.064 87 I CB 2.355 40.190 38.000 -0.276 0.000 1.249 87 I HN 0.473 nan 8.210 nan 0.000 0.433 88 A N 2.551 125.369 122.820 -0.004 0.000 2.067 88 A HA 0.418 4.738 4.320 0.001 0.000 0.217 88 A C 0.992 178.574 177.584 -0.004 0.000 1.156 88 A CA 1.545 53.593 52.037 0.018 0.000 0.683 88 A CB -0.560 18.452 19.000 0.020 0.000 0.808 88 A HN 0.977 nan 8.150 nan 0.000 0.455 89 E N -1.558 118.612 120.200 -0.050 0.000 2.343 89 E HA 0.625 4.976 4.350 0.001 0.000 0.278 89 E C -0.335 176.219 176.600 -0.077 0.000 0.910 89 E CA -0.277 56.095 56.400 -0.046 0.000 0.757 89 E CB 1.008 30.675 29.700 -0.054 0.000 1.218 89 E HN 1.165 nan 8.360 nan 0.000 0.435 90 A N 1.090 123.885 122.820 -0.042 0.000 2.863 90 A HA 0.515 4.835 4.320 0.001 0.000 0.246 90 A C 1.146 178.663 177.584 -0.111 0.000 1.772 90 A CA 0.771 52.773 52.037 -0.059 0.000 1.456 90 A CB -1.894 17.108 19.000 0.004 0.000 0.930 90 A HN 1.294 nan 8.150 nan 0.000 0.630 91 K N 0.410 120.717 120.400 -0.155 0.000 2.336 91 K HA 0.473 4.794 4.320 0.001 0.000 0.290 91 K C 1.308 177.796 176.600 -0.187 0.000 1.067 91 K CA 0.563 56.758 56.287 -0.154 0.000 0.962 91 K CB -0.737 31.657 32.500 -0.176 0.000 1.008 91 K HN 0.933 nan 8.250 nan 0.000 0.467 92 K N 1.704 122.020 120.400 -0.140 0.000 2.052 92 K HA -0.248 4.072 4.320 0.001 0.000 0.215 92 K C 1.759 178.270 176.600 -0.149 0.000 1.053 92 K CA 2.268 58.472 56.287 -0.138 0.000 0.934 92 K CB -0.668 31.780 32.500 -0.086 0.000 0.717 92 K HN 0.821 nan 8.250 nan 0.000 0.450 93 E N 0.475 120.604 120.200 -0.119 0.000 2.204 93 E HA -0.101 4.249 4.350 0.001 0.000 0.194 93 E C 1.918 178.442 176.600 -0.125 0.000 0.989 93 E CA 0.968 57.310 56.400 -0.096 0.000 0.824 93 E CB -0.230 29.435 29.700 -0.058 0.000 0.756 93 E HN 0.601 nan 8.360 nan 0.000 0.477 94 N N 0.573 119.147 118.700 -0.211 0.000 2.250 94 N HA 0.006 4.747 4.740 0.001 0.000 0.181 94 N C 1.977 177.229 175.510 -0.430 0.000 1.017 94 N CA 0.445 53.289 53.050 -0.343 0.000 0.866 94 N CB -0.087 38.069 38.487 -0.552 0.000 0.985 94 N HN 0.189 nan 8.380 nan 0.000 0.429 95 I N 0.610 120.928 120.570 -0.421 0.000 2.202 95 I HA -0.213 3.958 4.170 0.001 0.000 0.242 95 I C 1.889 177.851 176.117 -0.258 0.000 1.091 95 I CA 0.853 61.861 61.300 -0.486 0.000 1.368 95 I CB -0.191 37.435 38.000 -0.623 0.000 1.058 95 I HN 0.039 nan 8.210 nan 0.000 0.410 96 I N 0.884 121.353 120.570 -0.169 0.000 2.208 96 I HA -0.332 3.839 4.170 0.001 0.000 0.245 96 I C 2.810 178.914 176.117 -0.021 0.000 1.097 96 I CA 1.458 62.711 61.300 -0.079 0.000 1.363 96 I CB -0.466 37.499 38.000 -0.057 0.000 1.051 96 I HN 0.207 nan 8.210 nan 0.000 0.413 97 A N 0.691 123.516 122.820 0.007 0.000 1.883 97 A HA -0.241 4.080 4.320 0.001 0.000 0.217 97 A C 2.553 180.236 177.584 0.165 0.000 1.186 97 A CA 2.124 54.227 52.037 0.110 0.000 0.624 97 A CB -0.989 18.139 19.000 0.213 0.000 0.822 97 A HN 0.449 nan 8.150 nan 0.000 0.444 98 A N -0.231 122.704 122.820 0.190 0.000 1.883 98 A HA 0.112 4.432 4.320 0.001 0.000 0.217 98 A C 2.544 180.195 177.584 0.113 0.000 1.186 98 A CA 2.409 54.580 52.037 0.223 0.000 0.624 98 A CB -1.123 17.979 19.000 0.169 0.000 0.822 98 A HN 1.141 nan 8.150 nan 0.000 0.444 99 A N -0.944 121.907 122.820 0.052 0.000 1.902 99 A HA -0.202 4.119 4.320 0.001 0.000 0.217 99 A C 2.116 179.722 177.584 0.036 0.000 1.181 99 A CA 1.684 53.746 52.037 0.041 0.000 0.623 99 A CB -0.586 18.425 19.000 0.019 0.000 0.818 99 A HN 0.651 nan 8.150 nan 0.000 0.443 100 Q N -0.788 119.033 119.800 0.035 0.000 2.170 100 Q HA -0.053 4.287 4.340 0.001 0.000 0.203 100 Q C 2.079 178.098 176.000 0.031 0.000 0.976 100 Q CA 1.293 57.113 55.803 0.028 0.000 0.858 100 Q CB -0.318 28.436 28.738 0.027 0.000 0.907 100 Q HN 0.674 nan 8.270 nan 0.000 0.433 101 A N -0.235 122.613 122.820 0.047 0.000 2.238 101 A HA 0.288 4.609 4.320 0.001 0.000 0.208 101 A C 1.326 178.923 177.584 0.022 0.000 1.177 101 A CA 0.757 52.814 52.037 0.033 0.000 0.804 101 A CB -0.220 18.801 19.000 0.035 0.000 0.823 101 A HN 0.445 nan 8.150 nan 0.000 0.482 102 G N -1.816 107.000 108.800 0.026 0.000 2.130 102 G HA2 0.148 4.108 3.960 0.001 0.000 0.216 102 G HA3 0.148 4.108 3.960 0.001 0.000 0.216 102 G C 0.364 175.273 174.900 0.015 0.000 0.999 102 G CA 0.149 45.257 45.100 0.013 0.000 0.686 102 G HN 1.551 nan 8.290 nan 0.000 0.515 103 A N 0.058 122.905 122.820 0.044 0.000 2.531 103 A HA 0.643 4.964 4.320 0.001 0.000 0.236 103 A C 1.594 179.192 177.584 0.024 0.000 1.062 103 A CA 1.225 53.294 52.037 0.052 0.000 0.760 103 A CB 0.361 19.436 19.000 0.124 0.000 0.995 103 A HN 1.050 nan 8.150 nan 0.000 0.501 104 S N 0.633 116.321 115.700 -0.021 0.000 2.470 104 S HA 0.358 4.828 4.470 0.001 0.000 0.225 104 S C 0.919 175.511 174.600 -0.013 0.000 1.006 104 S CA 0.774 58.947 58.200 -0.045 0.000 0.934 104 S CB -0.051 63.071 63.200 -0.131 0.000 0.778 104 S HN 1.529 nan 8.310 nan 0.000 0.517 105 G N 0.051 108.863 108.800 0.020 0.000 2.451 105 G HA2 0.533 4.493 3.960 0.001 0.000 0.292 105 G HA3 0.533 4.493 3.960 0.001 0.000 0.292 105 G C -1.947 172.991 174.900 0.064 0.000 1.427 105 G CA -0.849 44.252 45.100 0.001 0.000 0.792 105 G HN 0.256 nan 8.290 nan 0.000 0.498 106 Y N -2.164 118.119 120.300 -0.029 0.000 2.615 106 Y HA 0.863 5.413 4.550 0.001 0.000 0.341 106 Y C -1.325 174.533 175.900 -0.069 0.000 1.089 106 Y CA -1.718 56.365 58.100 -0.029 0.000 1.049 106 Y CB 1.928 40.368 38.460 -0.033 0.000 1.296 106 Y HN 1.011 nan 8.280 nan 0.000 0.470 107 V N 2.126 121.986 119.914 -0.091 0.000 2.888 107 V HA 0.660 4.780 4.120 0.001 0.000 0.309 107 V C -1.618 174.530 176.094 0.090 0.000 1.114 107 V CA -0.830 61.353 62.300 -0.196 0.000 0.940 107 V CB 2.264 33.809 31.823 -0.464 0.000 1.021 107 V HN 0.856 nan 8.190 nan 0.000 0.426 108 V N 6.905 126.897 119.914 0.131 0.000 2.432 108 V HA 0.435 4.555 4.120 0.001 0.000 0.275 108 V C 0.197 176.478 176.094 0.312 0.000 1.043 108 V CA -0.556 61.863 62.300 0.198 0.000 0.925 108 V CB 1.554 33.468 31.823 0.151 0.000 0.985 108 V HN 0.947 nan 8.190 nan 0.000 0.466 109 K N 6.628 127.208 120.400 0.300 0.000 2.118 109 K HA 0.644 4.964 4.320 0.001 0.000 0.267 109 K C -2.571 174.094 176.600 0.109 0.000 0.991 109 K CA -1.557 54.882 56.287 0.254 0.000 0.916 109 K CB 1.042 33.648 32.500 0.177 0.000 1.041 109 K HN 0.415 nan 8.250 nan 0.000 0.455 110 P HA 0.155 nan 4.420 nan 0.000 0.274 110 P C -1.095 176.210 177.300 0.007 0.000 1.231 110 P CA -0.327 62.731 63.100 -0.070 0.000 0.790 110 P CB 0.262 31.919 31.700 -0.071 0.000 0.951 111 F N -1.978 117.986 119.950 0.022 0.000 2.629 111 F HA 0.695 5.222 4.527 0.000 0.000 0.316 111 F C 0.191 175.994 175.800 0.004 0.000 1.081 111 F CA -1.086 56.920 58.000 0.009 0.000 0.954 111 F CB 0.740 39.741 39.000 0.002 0.000 1.337 111 F HN 0.392 nan 8.300 nan 0.000 0.474 112 T N -1.575 113.125 114.554 0.243 0.000 2.897 112 T HA 0.643 4.993 4.350 0.001 0.000 0.278 112 T C 0.986 175.809 174.700 0.205 0.000 0.981 112 T CA -0.183 61.999 62.100 0.137 0.000 0.973 112 T CB 1.382 70.298 68.868 0.079 0.000 1.092 112 T HN 1.034 nan 8.240 nan 0.000 0.543 113 A N 0.560 123.451 122.820 0.119 0.000 1.898 113 A HA 0.247 4.567 4.320 0.001 0.000 0.216 113 A C 2.645 180.276 177.584 0.078 0.000 1.181 113 A CA 1.751 53.851 52.037 0.104 0.000 0.620 113 A CB -1.602 17.433 19.000 0.059 0.000 0.819 113 A HN 1.252 nan 8.150 nan 0.000 0.442 114 A N -0.974 121.881 122.820 0.059 0.000 1.908 114 A HA -0.135 4.185 4.320 0.001 0.000 0.218 114 A C 2.317 179.913 177.584 0.020 0.000 1.181 114 A CA 2.439 54.497 52.037 0.035 0.000 0.627 114 A CB -1.303 17.715 19.000 0.029 0.000 0.818 114 A HN 0.425 nan 8.150 nan 0.000 0.445 115 T N -0.159 114.416 114.554 0.034 0.000 2.777 115 T HA -0.106 4.245 4.350 0.001 0.000 0.266 115 T C 1.847 176.489 174.700 -0.098 0.000 1.040 115 T CA 1.446 63.537 62.100 -0.015 0.000 1.141 115 T CB -0.358 68.528 68.868 0.031 0.000 0.868 115 T HN 0.334 nan 8.240 nan 0.000 0.444 116 L N 1.521 122.701 121.223 -0.072 0.000 1.989 116 L HA -0.058 4.282 4.340 0.001 0.000 0.211 116 L C 2.434 179.223 176.870 -0.134 0.000 1.071 116 L CA 2.073 56.803 54.840 -0.183 0.000 0.749 116 L CB -0.766 41.269 42.059 -0.040 0.000 0.890 116 L HN 0.292 nan 8.230 nan 0.000 0.431 117 E N -0.628 119.545 120.200 -0.044 0.000 2.070 117 E HA -0.335 4.016 4.350 0.001 0.000 0.197 117 E C 2.156 178.727 176.600 -0.048 0.000 1.004 117 E CA 1.782 58.175 56.400 -0.011 0.000 0.805 117 E CB -0.261 29.458 29.700 0.032 0.000 0.744 117 E HN 0.711 nan 8.360 nan 0.000 0.451 118 E N -0.238 119.926 120.200 -0.060 0.000 2.106 118 E HA -0.199 4.152 4.350 0.001 0.000 0.192 118 E C 1.719 178.247 176.600 -0.120 0.000 0.984 118 E CA 0.995 57.354 56.400 -0.068 0.000 0.806 118 E CB 0.158 29.825 29.700 -0.056 0.000 0.750 118 E HN 0.067 nan 8.360 nan 0.000 0.458 119 K N 0.563 120.860 120.400 -0.172 0.000 2.103 119 K HA -0.063 4.257 4.320 0.001 0.000 0.204 119 K C 2.283 178.743 176.600 -0.234 0.000 1.052 119 K CA 0.647 56.807 56.287 -0.211 0.000 0.945 119 K CB -0.391 31.950 32.500 -0.266 0.000 0.722 119 K HN 0.287 nan 8.250 nan 0.000 0.443 120 L N 1.369 122.409 121.223 -0.305 0.000 2.027 120 L HA -0.164 4.176 4.340 0.001 0.000 0.206 120 L C 2.010 178.445 176.870 -0.725 0.000 1.074 120 L CA 1.041 55.522 54.840 -0.598 0.000 0.745 120 L CB -0.581 41.088 42.059 -0.650 0.000 0.898 120 L HN 0.166 nan 8.230 nan 0.000 0.433 121 N N 0.741 119.260 118.700 -0.301 0.000 2.104 121 N HA -0.212 4.529 4.740 0.001 0.000 0.190 121 N C 2.048 177.530 175.510 -0.047 0.000 1.024 121 N CA 2.074 55.094 53.050 -0.051 0.000 0.853 121 N CB -0.382 38.146 38.487 0.069 0.000 1.008 121 N HN 0.347 nan 8.380 nan 0.000 0.424 122 K N 1.207 121.554 120.400 -0.089 0.000 2.097 122 K HA -0.000 4.320 4.320 0.001 0.000 0.206 122 K C 2.165 178.744 176.600 -0.035 0.000 1.049 122 K CA 1.147 57.407 56.287 -0.046 0.000 0.933 122 K CB -0.931 31.535 32.500 -0.057 0.000 0.717 122 K HN 0.225 nan 8.250 nan 0.000 0.442 123 I N -0.612 119.901 120.570 -0.095 0.000 2.286 123 I HA -0.106 4.064 4.170 0.001 0.000 0.245 123 I C 2.300 178.486 176.117 0.114 0.000 1.104 123 I CA 0.876 62.164 61.300 -0.020 0.000 1.397 123 I CB -0.266 37.732 38.000 -0.002 0.000 1.072 123 I HN 0.194 nan 8.210 nan 0.000 0.417 124 F N 1.736 121.761 119.950 0.125 0.000 2.043 124 F HA -0.268 4.259 4.527 0.001 0.000 0.297 124 F C 3.090 178.931 175.800 0.068 0.000 1.121 124 F CA 1.717 59.781 58.000 0.106 0.000 1.199 124 F CB -1.551 37.513 39.000 0.106 0.000 0.968 124 F HN 0.176 nan 8.300 nan 0.000 0.478 125 E N 0.706 121.057 120.200 0.251 0.000 2.097 125 E HA -0.249 4.101 4.350 0.001 0.000 0.196 125 E C 2.043 178.706 176.600 0.104 0.000 1.000 125 E CA 1.918 58.406 56.400 0.146 0.000 0.804 125 E CB -1.050 28.710 29.700 0.101 0.000 0.740 125 E HN 0.516 nan 8.360 nan 0.000 0.454 126 K N -1.118 119.335 120.400 0.089 0.000 2.148 126 K HA 0.036 4.356 4.320 0.001 0.000 0.204 126 K C 1.533 178.171 176.600 0.064 0.000 1.050 126 K CA 0.978 57.301 56.287 0.060 0.000 0.942 126 K CB 0.086 32.611 32.500 0.041 0.000 0.724 126 K HN 0.227 nan 8.250 nan 0.000 0.446 127 L N -0.219 121.060 121.223 0.094 0.000 2.607 127 L HA 0.192 4.532 4.340 0.001 0.000 0.228 127 L C 0.804 177.722 176.870 0.080 0.000 1.123 127 L CA 0.580 55.469 54.840 0.082 0.000 0.890 127 L CB -0.074 42.040 42.059 0.093 0.000 1.103 127 L HN 0.348 nan 8.230 nan 0.000 0.468 128 G N 0.052 108.904 108.800 0.086 0.000 2.283 128 G HA2 -0.352 3.609 3.960 0.001 0.000 0.280 128 G HA3 -0.352 3.609 3.960 0.001 0.000 0.280 128 G C 0.597 175.526 174.900 0.047 0.000 1.029 128 G CA 0.705 45.843 45.100 0.063 0.000 0.840 128 G HN 0.323 nan 8.290 nan 0.000 0.505 129 M N 0.000 119.642 119.600 0.069 0.000 2.572 129 M HA 0.000 4.481 4.480 0.001 0.000 0.227 129 M CA 0.000 55.290 55.300 -0.016 0.000 0.988 129 M CB 0.000 32.598 32.600 -0.004 0.000 1.302 129 M HN 0.000 nan 8.290 nan 0.000 0.411