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 1ffs_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 0.000 177.518 177.584 -0.109 0.000 1.274 2 A CA 0.000 51.828 52.037 -0.349 0.000 0.836 2 A CB 0.000 18.370 19.000 -1.050 0.000 0.831 3 D N 1.639 122.003 120.400 -0.058 0.000 2.451 3 D HA 0.057 4.698 4.640 0.002 0.000 0.254 3 D C 1.084 177.476 176.300 0.154 0.000 1.204 3 D CA 0.461 54.475 54.000 0.024 0.000 0.896 3 D CB 0.711 41.523 40.800 0.020 0.000 1.136 3 D HN 0.408 nan 8.370 nan 0.000 0.499 4 K N 2.900 123.339 120.400 0.067 0.000 2.360 4 K HA -0.099 4.222 4.320 0.002 0.000 0.201 4 K C 0.557 177.294 176.600 0.229 0.000 1.046 4 K CA 0.705 57.013 56.287 0.035 0.000 0.945 4 K CB 0.338 32.742 32.500 -0.162 0.000 0.750 4 K HN 0.527 nan 8.250 nan 0.000 0.464 5 E N 0.970 121.275 120.200 0.176 0.000 2.419 5 E HA 0.029 4.381 4.350 0.002 0.000 0.190 5 E C -0.063 176.645 176.600 0.179 0.000 1.040 5 E CA -0.336 56.164 56.400 0.167 0.000 0.900 5 E CB -0.145 29.603 29.700 0.080 0.000 1.054 5 E HN 0.067 nan 8.360 nan 0.000 0.462 6 L N 1.977 123.346 121.223 0.243 0.000 2.578 6 L HA -0.052 4.290 4.340 0.002 0.000 0.279 6 L C 0.383 177.325 176.870 0.121 0.000 1.227 6 L CA 0.677 55.585 54.840 0.112 0.000 0.900 6 L CB 0.292 42.385 42.059 0.057 0.000 1.144 6 L HN -0.174 nan 8.230 nan 0.000 0.496 7 K N 4.672 125.076 120.400 0.007 0.000 2.285 7 K HA 0.280 4.602 4.320 0.002 0.000 0.286 7 K C -1.084 175.567 176.600 0.086 0.000 1.072 7 K CA -0.275 56.034 56.287 0.036 0.000 0.913 7 K CB 0.283 32.671 32.500 -0.186 0.000 1.067 7 K HN 0.414 nan 8.250 nan 0.000 0.479 8 F N 3.929 123.993 119.950 0.190 0.000 2.425 8 F HA 0.388 4.916 4.527 0.002 0.000 0.331 8 F C -0.205 175.796 175.800 0.335 0.000 1.085 8 F CA -0.943 57.207 58.000 0.251 0.000 1.028 8 F CB 1.212 40.279 39.000 0.111 0.000 1.177 8 F HN 0.318 nan 8.300 nan 0.000 0.487 9 L N 3.694 125.180 121.223 0.437 0.000 2.343 9 L HA 0.647 4.988 4.340 0.002 0.000 0.278 9 L C -1.336 175.655 176.870 0.202 0.000 0.996 9 L CA -0.492 54.478 54.840 0.217 0.000 0.831 9 L CB 1.348 43.299 42.059 -0.179 0.000 1.232 9 L HN 0.334 nan 8.230 nan 0.000 0.413 10 V N 5.991 126.013 119.914 0.180 0.000 2.370 10 V HA 0.545 4.666 4.120 0.002 0.000 0.279 10 V C -0.425 175.731 176.094 0.104 0.000 1.029 10 V CA -0.543 61.850 62.300 0.156 0.000 0.870 10 V CB 1.759 33.668 31.823 0.143 0.000 0.984 10 V HN 0.517 nan 8.190 nan 0.000 0.451 11 V N 4.538 124.511 119.914 0.098 0.000 2.444 11 V HA 0.669 4.791 4.120 0.002 0.000 0.294 11 V C -0.564 175.584 176.094 0.090 0.000 1.022 11 V CA -0.405 61.936 62.300 0.068 0.000 0.850 11 V CB 1.700 33.545 31.823 0.036 0.000 0.992 11 V HN 0.943 nan 8.190 nan 0.000 0.426 12 D N 2.653 123.102 120.400 0.082 0.000 2.745 12 D HA 0.101 4.743 4.640 0.002 0.000 0.221 12 D C -0.240 176.108 176.300 0.079 0.000 1.237 12 D CA -0.264 53.803 54.000 0.112 0.000 0.781 12 D CB 2.649 43.538 40.800 0.148 0.000 1.575 12 D HN 0.649 nan 8.370 nan 0.000 0.482 13 D N 1.361 121.806 120.400 0.075 0.000 2.363 13 D HA -0.048 4.593 4.640 0.002 0.000 0.220 13 D C 0.373 176.540 176.300 -0.222 0.000 0.994 13 D CA 0.246 54.210 54.000 -0.059 0.000 0.890 13 D CB -0.054 40.689 40.800 -0.095 0.000 0.906 13 D HN 0.103 nan 8.370 nan 0.000 0.530 14 F N 1.816 121.782 119.950 0.028 0.000 2.385 14 F HA 0.157 4.685 4.527 0.001 0.000 0.360 14 F C 1.860 177.671 175.800 0.019 0.000 1.122 14 F CA -0.759 57.253 58.000 0.021 0.000 1.090 14 F CB 1.846 40.857 39.000 0.019 0.000 1.150 14 F HN -0.169 nan 8.300 nan 0.000 0.472 15 S N 0.316 116.083 115.700 0.111 0.000 2.419 15 S HA -0.189 4.282 4.470 0.002 0.000 0.235 15 S C 1.824 176.488 174.600 0.106 0.000 1.019 15 S CA 1.839 60.089 58.200 0.085 0.000 0.982 15 S CB -0.585 62.642 63.200 0.045 0.000 0.789 15 S HN 0.661 nan 8.310 nan 0.000 0.490 16 T N 2.012 116.655 114.554 0.149 0.000 2.737 16 T HA 0.016 4.367 4.350 0.002 0.000 0.265 16 T C 1.704 176.443 174.700 0.066 0.000 1.038 16 T CA 1.647 63.804 62.100 0.094 0.000 1.144 16 T CB -0.424 68.496 68.868 0.087 0.000 0.866 16 T HN 0.405 nan 8.240 nan 0.000 0.434 17 M N 1.302 120.961 119.600 0.100 0.000 2.159 17 M HA 0.000 4.481 4.480 0.002 0.000 0.263 17 M C 2.075 178.412 176.300 0.062 0.000 1.063 17 M CA 1.467 56.801 55.300 0.057 0.000 1.110 17 M CB -0.312 32.346 32.600 0.097 0.000 1.374 17 M HN 0.021 nan 8.290 nan 0.000 0.411 18 R N -1.062 119.491 120.500 0.088 0.000 2.081 18 R HA -0.117 4.224 4.340 0.002 0.000 0.235 18 R C 2.481 178.812 176.300 0.053 0.000 1.131 18 R CA 1.592 57.738 56.100 0.076 0.000 0.960 18 R CB -0.525 29.821 30.300 0.076 0.000 0.856 18 R HN 0.425 nan 8.270 nan 0.000 0.436 19 R N 0.860 121.386 120.500 0.043 0.000 2.092 19 R HA -0.061 4.280 4.340 0.002 0.000 0.231 19 R C 2.274 178.579 176.300 0.009 0.000 1.119 19 R CA 1.110 57.226 56.100 0.027 0.000 0.970 19 R CB -0.165 30.149 30.300 0.024 0.000 0.864 19 R HN 0.192 nan 8.270 nan 0.000 0.440 20 I N 0.097 120.663 120.570 -0.006 0.000 2.163 20 I HA -0.298 3.873 4.170 0.002 0.000 0.243 20 I C 2.180 178.277 176.117 -0.033 0.000 1.085 20 I CA 1.257 62.532 61.300 -0.041 0.000 1.347 20 I CB -0.180 37.765 38.000 -0.091 0.000 1.044 20 I HN 0.035 nan 8.210 nan 0.000 0.408 21 V N 0.782 120.695 119.914 -0.002 0.000 2.343 21 V HA -0.288 3.833 4.120 0.002 0.000 0.247 21 V C 2.599 178.701 176.094 0.013 0.000 1.051 21 V CA 1.946 64.272 62.300 0.043 0.000 1.036 21 V CB -0.871 31.020 31.823 0.112 0.000 0.654 21 V HN 0.438 nan 8.190 nan 0.000 0.451 22 R N 0.523 121.030 120.500 0.013 0.000 2.073 22 R HA -0.213 4.128 4.340 0.002 0.000 0.234 22 R C 2.133 178.428 176.300 -0.007 0.000 1.134 22 R CA 2.407 58.508 56.100 0.001 0.000 0.952 22 R CB -0.351 29.964 30.300 0.025 0.000 0.850 22 R HN 0.593 nan 8.270 nan 0.000 0.433 23 N N 0.306 119.005 118.700 -0.003 0.000 2.120 23 N HA -0.121 4.620 4.740 0.002 0.000 0.188 23 N C 1.813 177.320 175.510 -0.005 0.000 1.024 23 N CA 1.401 54.449 53.050 -0.004 0.000 0.852 23 N CB -0.108 38.375 38.487 -0.008 0.000 1.003 23 N HN 0.170 nan 8.380 nan 0.000 0.424 24 L N 0.331 121.552 121.223 -0.003 0.000 2.042 24 L HA -0.175 4.166 4.340 0.002 0.000 0.210 24 L C 2.002 178.877 176.870 0.008 0.000 1.076 24 L CA 1.001 55.850 54.840 0.016 0.000 0.749 24 L CB -0.507 41.589 42.059 0.061 0.000 0.893 24 L HN 0.246 nan 8.230 nan 0.000 0.432 25 L N -0.099 121.102 121.223 -0.037 0.000 2.083 25 L HA -0.225 4.116 4.340 0.002 0.000 0.209 25 L C 2.683 179.566 176.870 0.022 0.000 1.083 25 L CA 1.197 55.990 54.840 -0.078 0.000 0.752 25 L CB -0.427 41.450 42.059 -0.305 0.000 0.899 25 L HN 0.228 nan 8.230 nan 0.000 0.433 26 K N 0.806 121.208 120.400 0.004 0.000 2.057 26 K HA -0.260 4.061 4.320 0.002 0.000 0.207 26 K C 1.947 178.548 176.600 0.001 0.000 1.049 26 K CA 1.671 57.965 56.287 0.011 0.000 0.931 26 K CB -0.113 32.390 32.500 0.006 0.000 0.714 26 K HN 0.092 nan 8.250 nan 0.000 0.440 27 E N 0.375 120.577 120.200 0.004 0.000 2.204 27 E HA -0.090 4.261 4.350 0.002 0.000 0.195 27 E C 1.374 177.972 176.600 -0.003 0.000 0.990 27 E CA 1.224 57.624 56.400 0.000 0.000 0.821 27 E CB -0.098 29.606 29.700 0.007 0.000 0.750 27 E HN 0.481 nan 8.360 nan 0.000 0.477 28 L N -1.401 119.834 121.223 0.019 0.000 2.592 28 L HA 0.286 4.628 4.340 0.002 0.000 0.227 28 L C 1.325 178.106 176.870 -0.148 0.000 1.127 28 L CA 0.384 55.234 54.840 0.017 0.000 0.884 28 L CB 0.031 42.189 42.059 0.165 0.000 1.065 28 L HN 0.415 nan 8.230 nan 0.000 0.457 29 G N -0.107 108.603 108.800 -0.150 0.000 2.159 29 G HA2 -0.272 3.689 3.960 0.002 0.000 0.227 29 G HA3 -0.272 3.689 3.960 0.002 0.000 0.227 29 G C -0.109 174.585 174.900 -0.344 0.000 0.986 29 G CA -0.552 44.383 45.100 -0.275 0.000 0.651 29 G HN 0.172 nan 8.290 nan 0.000 0.523 30 F N 1.452 121.383 119.950 -0.031 0.000 2.361 30 F HA 0.492 5.021 4.527 0.002 0.000 0.364 30 F C 1.020 176.802 175.800 -0.030 0.000 1.117 30 F CA -1.087 56.906 58.000 -0.011 0.000 1.071 30 F CB 1.247 40.185 39.000 -0.104 0.000 1.188 30 F HN -0.038 nan 8.300 nan 0.000 0.464 31 N N 1.306 120.117 118.700 0.185 0.000 2.220 31 N HA -0.040 4.702 4.740 0.002 0.000 0.195 31 N C 0.009 175.600 175.510 0.135 0.000 1.123 31 N CA 0.087 53.206 53.050 0.116 0.000 0.874 31 N CB 0.306 38.833 38.487 0.067 0.000 0.995 31 N HN 0.334 nan 8.380 nan 0.000 0.498 32 N N 1.748 120.567 118.700 0.198 0.000 2.868 32 N HA 0.143 4.884 4.740 0.002 0.000 0.252 32 N C -1.396 174.257 175.510 0.239 0.000 1.130 32 N CA 0.034 53.190 53.050 0.177 0.000 1.026 32 N CB 0.153 38.736 38.487 0.160 0.000 1.335 32 N HN -0.217 nan 8.380 nan 0.000 0.516 33 V N 2.194 122.223 119.914 0.192 0.000 2.656 33 V HA 0.485 4.606 4.120 0.002 0.000 0.307 33 V C -0.250 175.961 176.094 0.195 0.000 1.051 33 V CA -0.827 61.608 62.300 0.225 0.000 0.893 33 V CB 2.062 33.970 31.823 0.141 0.000 0.999 33 V HN 0.364 nan 8.190 nan 0.000 0.426 34 E N 2.427 122.781 120.200 0.257 0.000 2.320 34 E HA 0.670 5.022 4.350 0.002 0.000 0.264 34 E C -0.976 175.734 176.600 0.183 0.000 0.923 34 E CA -0.737 55.797 56.400 0.223 0.000 0.796 34 E CB 2.720 32.612 29.700 0.319 0.000 1.262 34 E HN 0.720 nan 8.360 nan 0.000 0.428 35 E N -0.134 120.142 120.200 0.127 0.000 2.299 35 E HA 0.791 5.142 4.350 0.002 0.000 0.265 35 E C -1.171 175.462 176.600 0.055 0.000 0.911 35 E CA -1.090 55.363 56.400 0.088 0.000 0.789 35 E CB 2.336 32.081 29.700 0.074 0.000 1.246 35 E HN 0.466 nan 8.360 nan 0.000 0.427 36 A N 0.990 123.832 122.820 0.036 0.000 2.572 36 A HA 0.329 4.651 4.320 0.002 0.000 0.295 36 A C -0.132 177.458 177.584 0.011 0.000 1.072 36 A CA -0.677 51.367 52.037 0.010 0.000 0.691 36 A CB 1.148 20.136 19.000 -0.019 0.000 1.291 36 A HN 0.833 nan 8.150 nan 0.000 0.404 37 E N 0.133 120.330 120.200 -0.004 0.000 2.476 37 E HA 0.288 4.639 4.350 0.002 0.000 0.199 37 E C -0.289 176.300 176.600 -0.018 0.000 1.021 37 E CA 0.643 57.035 56.400 -0.013 0.000 0.907 37 E CB 0.069 29.750 29.700 -0.031 0.000 0.974 37 E HN 0.693 nan 8.360 nan 0.000 0.489 38 D N -2.050 118.339 120.400 -0.019 0.000 2.738 38 D HA 0.145 4.787 4.640 0.002 0.000 0.308 38 D C 0.848 177.128 176.300 -0.034 0.000 1.311 38 D CA -0.299 53.687 54.000 -0.024 0.000 0.799 38 D CB 0.105 40.887 40.800 -0.030 0.000 1.332 38 D HN -0.127 nan 8.370 nan 0.000 0.441 39 G N -0.575 108.197 108.800 -0.045 0.000 2.442 39 G HA2 -0.184 3.777 3.960 0.002 0.000 0.219 39 G HA3 -0.184 3.777 3.960 0.002 0.000 0.219 39 G C 1.282 176.148 174.900 -0.056 0.000 1.141 39 G CA 1.555 46.620 45.100 -0.059 0.000 0.763 39 G HN 0.347 nan 8.290 nan 0.000 0.554 40 V N 1.243 121.129 119.914 -0.047 0.000 2.270 40 V HA -0.150 3.972 4.120 0.002 0.000 0.245 40 V C 2.464 178.534 176.094 -0.039 0.000 1.043 40 V CA 2.151 64.427 62.300 -0.041 0.000 1.014 40 V CB -0.589 31.214 31.823 -0.034 0.000 0.645 40 V HN 0.384 nan 8.190 nan 0.000 0.447 41 D N 0.428 120.807 120.400 -0.035 0.000 2.182 41 D HA -0.157 4.484 4.640 0.002 0.000 0.201 41 D C 2.053 178.326 176.300 -0.045 0.000 0.986 41 D CA 1.585 55.566 54.000 -0.031 0.000 0.847 41 D CB -0.110 40.676 40.800 -0.024 0.000 0.942 41 D HN 0.389 nan 8.370 nan 0.000 0.467 42 A N -0.094 122.691 122.820 -0.059 0.000 1.898 42 A HA -0.044 4.277 4.320 0.002 0.000 0.216 42 A C 2.440 179.956 177.584 -0.112 0.000 1.181 42 A CA 0.949 52.929 52.037 -0.096 0.000 0.620 42 A CB -0.752 18.192 19.000 -0.092 0.000 0.819 42 A HN 0.344 nan 8.150 nan 0.000 0.442 43 L N -0.293 120.881 121.223 -0.082 0.000 2.083 43 L HA -0.204 4.137 4.340 0.002 0.000 0.209 43 L C 2.415 179.253 176.870 -0.055 0.000 1.083 43 L CA 1.199 55.996 54.840 -0.072 0.000 0.752 43 L CB -0.626 41.400 42.059 -0.055 0.000 0.899 43 L HN 0.347 nan 8.230 nan 0.000 0.433 44 N N 0.441 119.116 118.700 -0.042 0.000 2.084 44 N HA -0.178 4.563 4.740 0.002 0.000 0.190 44 N C 1.845 177.349 175.510 -0.010 0.000 1.030 44 N CA 1.395 54.432 53.050 -0.021 0.000 0.849 44 N CB -0.041 38.438 38.487 -0.014 0.000 1.012 44 N HN 0.214 nan 8.380 nan 0.000 0.423 45 K N 0.390 120.774 120.400 -0.028 0.000 2.097 45 K HA 0.097 4.419 4.320 0.002 0.000 0.205 45 K C 1.955 178.556 176.600 0.001 0.000 1.050 45 K CA 0.446 56.735 56.287 0.004 0.000 0.938 45 K CB -0.134 32.350 32.500 -0.026 0.000 0.718 45 K HN 0.121 nan 8.250 nan 0.000 0.442 46 L N 0.983 122.117 121.223 -0.148 0.000 2.265 46 L HA -0.222 4.119 4.340 0.002 0.000 0.215 46 L C 2.111 179.016 176.870 0.058 0.000 1.117 46 L CA 0.748 55.505 54.840 -0.138 0.000 0.782 46 L CB -0.356 41.591 42.059 -0.186 0.000 0.914 46 L HN 0.255 nan 8.230 nan 0.000 0.441 47 Q N -0.105 119.718 119.800 0.038 0.000 2.181 47 Q HA -0.158 4.183 4.340 0.002 0.000 0.205 47 Q C 2.411 178.458 176.000 0.079 0.000 0.980 47 Q CA 1.583 57.414 55.803 0.047 0.000 0.862 47 Q CB -0.436 28.318 28.738 0.026 0.000 0.905 47 Q HN 0.533 nan 8.270 nan 0.000 0.429 48 A N 0.370 123.263 122.820 0.122 0.000 2.125 48 A HA 0.212 4.533 4.320 0.002 0.000 0.219 48 A C 1.118 178.763 177.584 0.101 0.000 1.156 48 A CA 1.204 53.309 52.037 0.113 0.000 0.671 48 A CB -0.720 18.364 19.000 0.140 0.000 0.794 48 A HN 0.438 nan 8.150 nan 0.000 0.459 49 G N -2.988 105.906 108.800 0.157 0.000 2.846 49 G HA2 0.357 4.318 3.960 0.002 0.000 0.660 49 G HA3 0.357 4.318 3.960 0.002 0.000 0.660 49 G C 1.040 175.954 174.900 0.024 0.000 1.464 49 G CA 0.290 45.456 45.100 0.111 0.000 0.891 49 G HN 2.179 nan 8.290 nan 0.000 0.552 50 G N -1.502 107.296 108.800 -0.003 0.000 2.149 50 G HA2 -0.058 3.903 3.960 0.002 0.000 0.235 50 G HA3 -0.058 3.903 3.960 0.002 0.000 0.235 50 G C 0.232 175.006 174.900 -0.210 0.000 1.018 50 G CA 1.100 46.140 45.100 -0.101 0.000 0.728 50 G HN 1.622 nan 8.290 nan 0.000 0.508 51 Y N -0.522 119.771 120.300 -0.012 0.000 2.334 51 Y HA 0.518 5.069 4.550 0.003 0.000 0.328 51 Y C 1.554 177.423 175.900 -0.053 0.000 1.130 51 Y CA 0.672 58.759 58.100 -0.022 0.000 1.163 51 Y CB 2.041 40.490 38.460 -0.017 0.000 1.207 51 Y HN 0.075 nan 8.280 nan 0.000 0.471 52 G N 1.751 110.581 108.800 0.050 0.000 2.833 52 G HA2 0.125 4.087 3.960 0.002 0.000 0.214 52 G HA3 0.125 4.087 3.960 0.002 0.000 0.214 52 G C -0.895 173.968 174.900 -0.061 0.000 1.075 52 G CA 0.255 45.339 45.100 -0.026 0.000 0.799 52 G HN 0.401 nan 8.290 nan 0.000 0.541 53 F N 0.016 119.803 119.950 -0.272 0.000 2.650 53 F HA 0.572 5.100 4.527 0.002 0.000 0.310 53 F C -1.470 174.248 175.800 -0.136 0.000 1.112 53 F CA -0.945 56.856 58.000 -0.332 0.000 0.986 53 F CB 2.168 40.626 39.000 -0.903 0.000 1.285 53 F HN -0.147 nan 8.300 nan 0.000 0.440 54 V N 6.098 126.048 119.914 0.059 0.000 2.531 54 V HA 0.515 4.636 4.120 0.002 0.000 0.301 54 V C -0.476 175.777 176.094 0.266 0.000 1.034 54 V CA -0.631 61.752 62.300 0.138 0.000 0.865 54 V CB 1.893 33.698 31.823 -0.030 0.000 0.995 54 V HN 0.531 nan 8.190 nan 0.000 0.424 55 I N 3.864 124.620 120.570 0.311 0.000 2.355 55 I HA 0.505 4.676 4.170 0.002 0.000 0.288 55 I C -0.034 176.192 176.117 0.181 0.000 0.999 55 I CA -0.004 61.459 61.300 0.273 0.000 1.163 55 I CB 1.807 39.971 38.000 0.272 0.000 1.316 55 I HN 0.594 nan 8.210 nan 0.000 0.454 56 S N 4.450 120.242 115.700 0.153 0.000 2.521 56 S HA 0.329 4.801 4.470 0.002 0.000 0.295 56 S C -0.733 173.966 174.600 0.165 0.000 1.098 56 S CA -0.696 57.579 58.200 0.125 0.000 0.999 56 S CB 1.576 64.813 63.200 0.061 0.000 1.034 56 S HN 0.641 nan 8.310 nan 0.000 0.483 57 D N 2.465 122.962 120.400 0.161 0.000 2.361 57 D HA 0.105 4.747 4.640 0.002 0.000 0.239 57 D C 0.740 177.177 176.300 0.229 0.000 1.200 57 D CA -0.212 53.914 54.000 0.210 0.000 0.915 57 D CB 0.381 41.293 40.800 0.187 0.000 1.170 57 D HN 0.645 nan 8.370 nan 0.000 0.444 58 W N 1.659 123.006 121.300 0.078 0.000 2.674 58 W HA 0.093 4.754 4.660 0.001 0.000 0.298 58 W C -0.057 176.493 176.519 0.051 0.000 1.115 58 W CA 0.057 57.436 57.345 0.058 0.000 1.532 58 W CB -0.270 29.224 29.460 0.056 0.000 1.142 58 W HN 0.309 nan 8.180 nan 0.000 0.528 59 N N 1.381 120.301 118.700 0.367 0.000 2.402 59 N HA 0.208 4.949 4.740 0.002 0.000 0.252 59 N C -0.730 174.868 175.510 0.146 0.000 1.118 59 N CA 0.755 53.945 53.050 0.233 0.000 0.945 59 N CB 0.368 39.006 38.487 0.251 0.000 1.147 59 N HN -0.098 nan 8.380 nan 0.000 0.495 60 M N 2.326 121.968 119.600 0.070 0.000 2.470 60 M HA 0.460 4.941 4.480 0.002 0.000 0.285 60 M C -2.503 173.804 176.300 0.011 0.000 1.213 60 M CA -1.754 53.572 55.300 0.044 0.000 0.901 60 M CB 2.720 35.333 32.600 0.022 0.000 1.718 60 M HN 0.239 nan 8.290 nan 0.000 0.469 61 P HA 0.333 nan 4.420 nan 0.000 0.276 61 P C -0.525 176.762 177.300 -0.022 0.000 1.261 61 P CA 0.080 63.174 63.100 -0.010 0.000 0.800 61 P CB 0.704 32.393 31.700 -0.019 0.000 1.066 62 N N -1.852 116.835 118.700 -0.022 0.000 2.356 62 N HA -0.233 4.508 4.740 0.002 0.000 0.217 62 N C 0.312 175.801 175.510 -0.035 0.000 0.296 62 N CA 1.940 54.974 53.050 -0.027 0.000 4.166 62 N CB -1.248 37.221 38.487 -0.029 0.000 0.821 62 N HN 0.624 nan 8.380 nan 0.000 0.229 63 M N 1.940 121.514 119.600 -0.043 0.000 2.238 63 M HA 0.228 4.710 4.480 0.002 0.000 0.278 63 M C -1.497 174.757 176.300 -0.076 0.000 1.040 63 M CA -0.606 54.658 55.300 -0.061 0.000 0.969 63 M CB 1.527 34.090 32.600 -0.062 0.000 1.694 63 M HN 0.269 nan 8.290 nan 0.000 0.472 64 D N 3.191 123.527 120.400 -0.107 0.000 2.414 64 D HA 0.368 5.009 4.640 0.002 0.000 0.251 64 D C 1.132 177.300 176.300 -0.220 0.000 1.252 64 D CA 0.012 53.920 54.000 -0.153 0.000 0.999 64 D CB 0.348 41.031 40.800 -0.195 0.000 1.093 64 D HN 0.650 nan 8.370 nan 0.000 0.515 65 G N -0.885 107.732 108.800 -0.305 0.000 2.402 65 G HA2 -0.195 3.766 3.960 0.002 0.000 0.216 65 G HA3 -0.195 3.766 3.960 0.002 0.000 0.216 65 G C 1.327 175.967 174.900 -0.434 0.000 1.162 65 G CA 0.728 45.645 45.100 -0.305 0.000 0.777 65 G HN 0.420 nan 8.290 nan 0.000 0.539 66 L N 0.401 121.177 121.223 -0.745 0.000 2.083 66 L HA 0.052 4.394 4.340 0.002 0.000 0.209 66 L C 2.457 179.140 176.870 -0.312 0.000 1.083 66 L CA 2.002 56.477 54.840 -0.609 0.000 0.752 66 L CB -0.278 41.350 42.059 -0.718 0.000 0.899 66 L HN 0.293 nan 8.230 nan 0.000 0.433 67 E N -0.950 119.093 120.200 -0.262 0.000 2.158 67 E HA -0.187 4.165 4.350 0.002 0.000 0.191 67 E C 2.106 178.625 176.600 -0.135 0.000 0.982 67 E CA 0.956 57.258 56.400 -0.163 0.000 0.823 67 E CB -0.054 29.569 29.700 -0.130 0.000 0.766 67 E HN 0.442 nan 8.360 nan 0.000 0.468 68 L N 1.246 122.382 121.223 -0.144 0.000 1.994 68 L HA -0.179 4.162 4.340 0.002 0.000 0.208 68 L C 2.307 179.113 176.870 -0.106 0.000 1.071 68 L CA 1.427 56.200 54.840 -0.112 0.000 0.745 68 L CB -0.882 41.113 42.059 -0.106 0.000 0.892 68 L HN 0.187 nan 8.230 nan 0.000 0.431 69 L N 0.127 121.277 121.223 -0.122 0.000 1.971 69 L HA -0.272 4.070 4.340 0.002 0.000 0.215 69 L C 2.491 179.310 176.870 -0.085 0.000 1.072 69 L CA 2.129 56.910 54.840 -0.100 0.000 0.758 69 L CB -0.949 41.047 42.059 -0.104 0.000 0.889 69 L HN 0.310 nan 8.230 nan 0.000 0.433 70 K N -1.263 119.082 120.400 -0.091 0.000 2.113 70 K HA -0.161 4.160 4.320 0.002 0.000 0.208 70 K C 1.821 178.383 176.600 -0.062 0.000 1.047 70 K CA 1.977 58.222 56.287 -0.071 0.000 0.928 70 K CB -0.410 32.047 32.500 -0.073 0.000 0.716 70 K HN 0.508 nan 8.250 nan 0.000 0.446 71 T N 1.340 115.853 114.554 -0.069 0.000 2.812 71 T HA -0.028 4.324 4.350 0.002 0.000 0.264 71 T C 1.925 176.592 174.700 -0.056 0.000 1.042 71 T CA 0.854 62.919 62.100 -0.059 0.000 1.140 71 T CB -0.119 68.713 68.868 -0.061 0.000 0.870 71 T HN 0.112 nan 8.240 nan 0.000 0.445 72 I N 0.772 121.303 120.570 -0.065 0.000 2.226 72 I HA -0.158 4.014 4.170 0.002 0.000 0.245 72 I C 2.729 178.814 176.117 -0.054 0.000 1.100 72 I CA 1.103 62.365 61.300 -0.063 0.000 1.374 72 I CB -0.200 37.754 38.000 -0.077 0.000 1.057 72 I HN 0.037 nan 8.210 nan 0.000 0.413 73 R N 0.638 121.106 120.500 -0.054 0.000 2.189 73 R HA 0.017 4.359 4.340 0.002 0.000 0.223 73 R C 1.883 178.161 176.300 -0.037 0.000 1.092 73 R CA 1.193 57.266 56.100 -0.045 0.000 0.989 73 R CB -0.427 29.847 30.300 -0.044 0.000 0.876 73 R HN 0.344 nan 8.270 nan 0.000 0.457 74 A N 0.631 123.429 122.820 -0.036 0.000 2.308 74 A HA -0.006 4.315 4.320 0.002 0.000 0.217 74 A C 0.364 177.932 177.584 -0.027 0.000 1.216 74 A CA -0.205 51.815 52.037 -0.030 0.000 0.864 74 A CB 0.146 19.128 19.000 -0.030 0.000 0.902 74 A HN 0.025 nan 8.150 nan 0.000 0.499 75 D N 0.168 120.551 120.400 -0.029 0.000 2.359 75 D HA 0.312 4.954 4.640 0.002 0.000 0.230 75 D C 1.335 177.622 176.300 -0.021 0.000 1.118 75 D CA 0.386 54.371 54.000 -0.025 0.000 0.844 75 D CB 1.350 42.133 40.800 -0.028 0.000 1.059 75 D HN 0.087 nan 8.370 nan 0.000 0.493 76 G N 3.243 112.032 108.800 -0.017 0.000 2.475 76 G HA2 -0.283 3.679 3.960 0.002 0.000 0.220 76 G HA3 -0.283 3.679 3.960 0.002 0.000 0.220 76 G C 1.307 176.200 174.900 -0.012 0.000 1.125 76 G CA 0.977 46.069 45.100 -0.014 0.000 0.755 76 G HN 0.596 nan 8.290 nan 0.000 0.565 77 A N 0.431 123.245 122.820 -0.010 0.000 2.119 77 A HA 0.318 4.640 4.320 0.002 0.000 0.216 77 A C 2.060 179.640 177.584 -0.007 0.000 1.152 77 A CA 1.511 53.545 52.037 -0.006 0.000 0.708 77 A CB -0.237 18.762 19.000 -0.001 0.000 0.805 77 A HN 0.672 nan 8.150 nan 0.000 0.460 78 M N -2.282 117.309 119.600 -0.015 0.000 2.621 78 M HA 0.212 4.694 4.480 0.002 0.000 0.421 78 M C 1.005 177.284 176.300 -0.035 0.000 1.180 78 M CA 0.649 55.937 55.300 -0.020 0.000 0.875 78 M CB -0.052 32.538 32.600 -0.018 0.000 1.572 78 M HN 0.172 nan 8.290 nan 0.000 0.541 79 S N 1.036 116.717 115.700 -0.032 0.000 2.440 79 S HA -0.026 4.446 4.470 0.002 0.000 0.238 79 S C 1.539 176.113 174.600 -0.045 0.000 1.010 79 S CA 1.233 59.411 58.200 -0.037 0.000 0.972 79 S CB -0.341 62.842 63.200 -0.029 0.000 0.774 79 S HN 0.671 nan 8.310 nan 0.000 0.501 80 A N 0.186 122.980 122.820 -0.044 0.000 2.348 80 A HA 0.529 4.850 4.320 0.002 0.000 0.224 80 A C 0.556 178.092 177.584 -0.081 0.000 1.227 80 A CA -0.506 51.500 52.037 -0.052 0.000 0.885 80 A CB -0.251 18.728 19.000 -0.036 0.000 0.933 80 A HN 0.474 nan 8.150 nan 0.000 0.506 81 L N 1.672 122.841 121.223 -0.091 0.000 2.601 81 L HA 0.197 4.539 4.340 0.002 0.000 0.277 81 L C -2.504 174.226 176.870 -0.233 0.000 1.219 81 L CA -1.503 53.255 54.840 -0.137 0.000 0.915 81 L CB -0.019 41.976 42.059 -0.108 0.000 1.160 81 L HN -0.000 nan 8.230 nan 0.000 0.494 82 P HA 0.117 nan 4.420 nan 0.000 0.267 82 P C -1.290 175.612 177.300 -0.663 0.000 1.205 82 P CA 0.053 62.766 63.100 -0.644 0.000 0.765 82 P CB 0.695 31.646 31.700 -1.248 0.000 0.828 83 V N 5.070 124.742 119.914 -0.403 0.000 2.482 83 V HA 0.276 4.398 4.120 0.002 0.000 0.295 83 V C -0.377 175.672 176.094 -0.076 0.000 1.026 83 V CA -0.653 61.523 62.300 -0.207 0.000 0.856 83 V CB 1.692 33.450 31.823 -0.109 0.000 1.001 83 V HN 0.336 nan 8.190 nan 0.000 0.424 84 L N 6.468 127.729 121.223 0.063 0.000 2.272 84 L HA 0.661 5.002 4.340 0.002 0.000 0.289 84 L C -0.213 176.743 176.870 0.144 0.000 1.032 84 L CA -0.002 54.921 54.840 0.138 0.000 0.810 84 L CB 1.273 43.481 42.059 0.248 0.000 1.205 84 L HN 0.502 nan 8.230 nan 0.000 0.422 85 M N 5.491 125.197 119.600 0.177 0.000 2.180 85 M HA 0.360 4.842 4.480 0.002 0.000 0.358 85 M C -0.636 175.821 176.300 0.262 0.000 1.233 85 M CA -0.330 55.126 55.300 0.260 0.000 1.114 85 M CB 1.257 34.088 32.600 0.386 0.000 1.594 85 M HN 0.304 nan 8.290 nan 0.000 0.467 86 V N 2.510 122.593 119.914 0.281 0.000 2.384 86 V HA 0.570 4.691 4.120 0.002 0.000 0.287 86 V C 0.230 176.495 176.094 0.284 0.000 1.020 86 V CA -0.463 61.992 62.300 0.259 0.000 0.850 86 V CB 1.662 33.655 31.823 0.283 0.000 0.987 86 V HN 0.949 nan 8.190 nan 0.000 0.436 87 T N 2.987 117.662 114.554 0.201 0.000 2.916 87 T HA 0.648 5.000 4.350 0.002 0.000 0.292 87 T C 0.700 175.437 174.700 0.061 0.000 1.055 87 T CA 0.326 62.469 62.100 0.071 0.000 1.009 87 T CB 1.959 70.749 68.868 -0.129 0.000 1.118 87 T HN 0.743 nan 8.240 nan 0.000 0.497 88 A N 1.949 124.769 122.820 -0.000 0.000 2.275 88 A HA 0.450 4.772 4.320 0.002 0.000 0.212 88 A C 0.526 178.098 177.584 -0.020 0.000 1.201 88 A CA 0.248 52.288 52.037 0.005 0.000 0.843 88 A CB -0.161 18.838 19.000 -0.002 0.000 0.873 88 A HN 0.738 nan 8.150 nan 0.000 0.492 89 E N -1.036 119.131 120.200 -0.054 0.000 2.381 89 E HA 0.511 4.862 4.350 0.002 0.000 0.286 89 E C -1.175 175.380 176.600 -0.074 0.000 0.960 89 E CA -0.573 55.794 56.400 -0.054 0.000 0.793 89 E CB 1.525 31.179 29.700 -0.076 0.000 1.225 89 E HN 0.214 nan 8.360 nan 0.000 0.420 90 A N 4.412 127.223 122.820 -0.015 0.000 2.396 90 A HA 0.434 4.756 4.320 0.002 0.000 0.279 90 A C -0.402 177.130 177.584 -0.087 0.000 1.165 90 A CA 0.080 52.107 52.037 -0.016 0.000 0.824 90 A CB 0.281 19.331 19.000 0.084 0.000 1.100 90 A HN 0.453 nan 8.150 nan 0.000 0.516 91 K N 2.920 123.221 120.400 -0.165 0.000 2.535 91 K HA 0.263 4.584 4.320 0.002 0.000 0.250 91 K C 0.905 177.407 176.600 -0.162 0.000 0.948 91 K CA -0.519 55.681 56.287 -0.143 0.000 0.796 91 K CB 1.280 33.685 32.500 -0.157 0.000 1.216 91 K HN 0.674 nan 8.250 nan 0.000 0.432 92 K N 3.275 123.609 120.400 -0.110 0.000 2.077 92 K HA -0.274 4.047 4.320 0.002 0.000 0.213 92 K C 0.880 177.418 176.600 -0.103 0.000 1.051 92 K CA 2.136 58.363 56.287 -0.100 0.000 0.929 92 K CB -0.191 32.273 32.500 -0.060 0.000 0.715 92 K HN 0.653 nan 8.250 nan 0.000 0.451 93 E N 1.344 121.495 120.200 -0.083 0.000 2.118 93 E HA -0.215 4.137 4.350 0.002 0.000 0.195 93 E C 1.544 178.110 176.600 -0.057 0.000 0.992 93 E CA 1.736 58.105 56.400 -0.051 0.000 0.804 93 E CB -0.724 28.961 29.700 -0.026 0.000 0.741 93 E HN 0.661 nan 8.360 nan 0.000 0.458 94 N N 0.440 119.047 118.700 -0.156 0.000 2.250 94 N HA -0.037 4.704 4.740 0.002 0.000 0.181 94 N C 1.918 177.272 175.510 -0.260 0.000 1.017 94 N CA 0.595 53.489 53.050 -0.260 0.000 0.866 94 N CB 0.071 38.156 38.487 -0.671 0.000 0.985 94 N HN 0.058 nan 8.380 nan 0.000 0.429 95 I N 1.641 122.005 120.570 -0.343 0.000 2.179 95 I HA -0.204 3.967 4.170 0.002 0.000 0.242 95 I C 2.198 178.203 176.117 -0.187 0.000 1.088 95 I CA 1.233 62.278 61.300 -0.424 0.000 1.357 95 I CB -1.136 36.576 38.000 -0.481 0.000 1.051 95 I HN 0.157 nan 8.210 nan 0.000 0.409 96 I N 1.299 121.802 120.570 -0.111 0.000 2.127 96 I HA -0.286 3.885 4.170 0.002 0.000 0.241 96 I C 2.848 178.967 176.117 0.004 0.000 1.075 96 I CA 1.522 62.796 61.300 -0.043 0.000 1.334 96 I CB -0.562 37.421 38.000 -0.029 0.000 1.040 96 I HN 0.142 nan 8.210 nan 0.000 0.405 97 A N 0.861 123.707 122.820 0.044 0.000 1.917 97 A HA -0.242 4.080 4.320 0.002 0.000 0.219 97 A C 2.546 180.209 177.584 0.133 0.000 1.182 97 A CA 2.231 54.334 52.037 0.110 0.000 0.633 97 A CB -0.944 18.182 19.000 0.209 0.000 0.819 97 A HN 0.470 nan 8.150 nan 0.000 0.448 98 A N -0.335 122.600 122.820 0.191 0.000 1.877 98 A HA 0.169 4.490 4.320 0.002 0.000 0.216 98 A C 2.539 180.174 177.584 0.085 0.000 1.186 98 A CA 2.216 54.366 52.037 0.190 0.000 0.620 98 A CB -1.084 18.065 19.000 0.248 0.000 0.822 98 A HN 1.088 nan 8.150 nan 0.000 0.443 99 A N -1.104 121.742 122.820 0.043 0.000 1.858 99 A HA -0.185 4.137 4.320 0.002 0.000 0.216 99 A C 2.086 179.685 177.584 0.024 0.000 1.190 99 A CA 1.637 53.693 52.037 0.033 0.000 0.617 99 A CB -0.546 18.464 19.000 0.016 0.000 0.827 99 A HN 0.485 nan 8.150 nan 0.000 0.443 100 Q N -0.648 119.163 119.800 0.019 0.000 2.291 100 Q HA -0.050 4.291 4.340 0.002 0.000 0.206 100 Q C 1.982 177.987 176.000 0.008 0.000 0.976 100 Q CA 1.310 57.121 55.803 0.012 0.000 0.875 100 Q CB -0.491 28.254 28.738 0.011 0.000 0.927 100 Q HN 0.668 nan 8.270 nan 0.000 0.450 101 A N -0.491 122.336 122.820 0.011 0.000 2.251 101 A HA 0.378 4.699 4.320 0.002 0.000 0.209 101 A C 1.304 178.882 177.584 -0.011 0.000 1.187 101 A CA 0.796 52.830 52.037 -0.006 0.000 0.823 101 A CB 0.018 19.008 19.000 -0.017 0.000 0.846 101 A HN 0.371 nan 8.150 nan 0.000 0.486 102 G N -1.658 107.142 108.800 -0.000 0.000 2.130 102 G HA2 0.143 4.104 3.960 0.002 0.000 0.216 102 G HA3 0.143 4.104 3.960 0.002 0.000 0.216 102 G C 0.364 175.260 174.900 -0.006 0.000 0.999 102 G CA 0.139 45.234 45.100 -0.007 0.000 0.686 102 G HN 1.538 nan 8.290 nan 0.000 0.515 103 A N 0.161 122.992 122.820 0.018 0.000 2.498 103 A HA 0.665 4.987 4.320 0.002 0.000 0.239 103 A C 1.608 179.206 177.584 0.023 0.000 1.068 103 A CA 1.154 53.211 52.037 0.032 0.000 0.766 103 A CB 0.374 19.432 19.000 0.097 0.000 1.003 103 A HN 1.051 nan 8.150 nan 0.000 0.497 104 S N 0.850 116.544 115.700 -0.009 0.000 2.453 104 S HA 0.328 4.800 4.470 0.002 0.000 0.231 104 S C 0.964 175.580 174.600 0.027 0.000 1.005 104 S CA 0.857 59.045 58.200 -0.020 0.000 0.949 104 S CB -0.140 63.001 63.200 -0.099 0.000 0.774 104 S HN 1.583 nan 8.310 nan 0.000 0.510 105 G N -0.063 108.779 108.800 0.069 0.000 2.349 105 G HA2 0.509 4.470 3.960 0.002 0.000 0.294 105 G HA3 0.509 4.470 3.960 0.002 0.000 0.294 105 G C -1.992 173.018 174.900 0.183 0.000 1.380 105 G CA -0.814 44.347 45.100 0.101 0.000 0.811 105 G HN 0.309 nan 8.290 nan 0.000 0.519 106 Y N -1.955 118.346 120.300 0.001 0.000 2.562 106 Y HA 0.840 5.391 4.550 0.002 0.000 0.345 106 Y C -1.383 174.490 175.900 -0.044 0.000 1.045 106 Y CA -1.607 56.497 58.100 0.008 0.000 1.028 106 Y CB 2.079 40.552 38.460 0.023 0.000 1.297 106 Y HN 1.053 nan 8.280 nan 0.000 0.463 107 V N 3.410 123.223 119.914 -0.169 0.000 2.888 107 V HA 0.663 4.784 4.120 0.002 0.000 0.309 107 V C -1.652 174.428 176.094 -0.022 0.000 1.114 107 V CA -0.792 61.330 62.300 -0.296 0.000 0.940 107 V CB 2.160 33.703 31.823 -0.467 0.000 1.021 107 V HN 0.853 nan 8.190 nan 0.000 0.426 108 V N 7.368 127.287 119.914 0.009 0.000 2.406 108 V HA 0.396 4.517 4.120 0.002 0.000 0.272 108 V C 0.289 176.519 176.094 0.227 0.000 1.043 108 V CA -0.561 61.813 62.300 0.125 0.000 0.915 108 V CB 1.346 33.221 31.823 0.087 0.000 0.988 108 V HN 0.975 nan 8.190 nan 0.000 0.466 109 K N 7.115 127.656 120.400 0.236 0.000 2.185 109 K HA 0.586 4.907 4.320 0.002 0.000 0.271 109 K C -2.512 174.119 176.600 0.052 0.000 1.013 109 K CA -1.486 54.906 56.287 0.175 0.000 0.943 109 K CB 0.659 33.216 32.500 0.095 0.000 0.998 109 K HN 0.412 nan 8.250 nan 0.000 0.468 110 P HA 0.119 nan 4.420 nan 0.000 0.279 110 P C -1.185 176.095 177.300 -0.033 0.000 1.239 110 P CA -0.372 62.662 63.100 -0.110 0.000 0.789 110 P CB 0.320 31.950 31.700 -0.116 0.000 0.933 111 F N -0.798 119.139 119.950 -0.021 0.000 2.579 111 F HA 0.698 5.226 4.527 0.002 0.000 0.324 111 F C 0.307 176.091 175.800 -0.026 0.000 1.058 111 F CA -1.121 56.862 58.000 -0.027 0.000 0.944 111 F CB 0.582 39.561 39.000 -0.034 0.000 1.245 111 F HN 0.331 nan 8.300 nan 0.000 0.477 112 T N -1.331 113.361 114.554 0.231 0.000 2.847 112 T HA 0.579 4.930 4.350 0.002 0.000 0.279 112 T C 1.057 175.880 174.700 0.205 0.000 0.984 112 T CA -0.207 61.973 62.100 0.133 0.000 0.988 112 T CB 1.351 70.264 68.868 0.075 0.000 1.040 112 T HN 1.024 nan 8.240 nan 0.000 0.528 113 A N 0.661 123.547 122.820 0.110 0.000 1.933 113 A HA 0.216 4.537 4.320 0.002 0.000 0.218 113 A C 2.586 180.213 177.584 0.072 0.000 1.175 113 A CA 1.664 53.760 52.037 0.098 0.000 0.628 113 A CB -1.501 17.530 19.000 0.052 0.000 0.814 113 A HN 1.201 nan 8.150 nan 0.000 0.444 114 A N -1.114 121.738 122.820 0.053 0.000 1.930 114 A HA -0.047 4.274 4.320 0.002 0.000 0.217 114 A C 2.284 179.876 177.584 0.014 0.000 1.175 114 A CA 2.160 54.215 52.037 0.029 0.000 0.627 114 A CB -1.122 17.890 19.000 0.021 0.000 0.815 114 A HN 0.407 nan 8.150 nan 0.000 0.443 115 T N 0.114 114.684 114.554 0.027 0.000 2.777 115 T HA -0.118 4.233 4.350 0.002 0.000 0.266 115 T C 1.826 176.463 174.700 -0.105 0.000 1.040 115 T CA 1.479 63.564 62.100 -0.026 0.000 1.141 115 T CB -0.338 68.535 68.868 0.008 0.000 0.868 115 T HN 0.313 nan 8.240 nan 0.000 0.444 116 L N 1.445 122.621 121.223 -0.079 0.000 2.046 116 L HA -0.018 4.323 4.340 0.002 0.000 0.208 116 L C 2.385 179.175 176.870 -0.133 0.000 1.077 116 L CA 1.877 56.609 54.840 -0.181 0.000 0.747 116 L CB -0.646 41.390 42.059 -0.039 0.000 0.896 116 L HN 0.273 nan 8.230 nan 0.000 0.432 117 E N -0.588 119.584 120.200 -0.046 0.000 2.077 117 E HA -0.252 4.099 4.350 0.002 0.000 0.193 117 E C 1.979 178.555 176.600 -0.039 0.000 0.989 117 E CA 1.508 57.902 56.400 -0.010 0.000 0.800 117 E CB -0.082 29.639 29.700 0.035 0.000 0.746 117 E HN 0.658 nan 8.360 nan 0.000 0.452 118 E N 0.157 120.326 120.200 -0.051 0.000 2.077 118 E HA -0.189 4.162 4.350 0.002 0.000 0.193 118 E C 2.173 178.713 176.600 -0.100 0.000 0.989 118 E CA 0.881 57.248 56.400 -0.055 0.000 0.800 118 E CB 0.071 29.739 29.700 -0.054 0.000 0.746 118 E HN 0.082 nan 8.360 nan 0.000 0.452 119 K N 0.540 120.848 120.400 -0.153 0.000 2.026 119 K HA -0.135 4.186 4.320 0.002 0.000 0.208 119 K C 2.159 178.627 176.600 -0.219 0.000 1.048 119 K CA 0.747 56.923 56.287 -0.184 0.000 0.929 119 K CB -0.479 31.876 32.500 -0.242 0.000 0.713 119 K HN 0.082 nan 8.250 nan 0.000 0.439 120 L N 2.156 123.186 121.223 -0.322 0.000 2.046 120 L HA -0.158 4.183 4.340 0.002 0.000 0.208 120 L C 1.870 178.264 176.870 -0.793 0.000 1.077 120 L CA 1.612 56.048 54.840 -0.673 0.000 0.747 120 L CB -1.117 40.557 42.059 -0.642 0.000 0.896 120 L HN 0.184 nan 8.230 nan 0.000 0.432 121 N N -0.376 118.169 118.700 -0.259 0.000 2.120 121 N HA -0.198 4.544 4.740 0.002 0.000 0.188 121 N C 1.838 177.367 175.510 0.033 0.000 1.024 121 N CA 0.973 54.046 53.050 0.038 0.000 0.852 121 N CB -0.174 38.376 38.487 0.105 0.000 1.003 121 N HN 0.197 nan 8.380 nan 0.000 0.424 122 K N 1.363 121.742 120.400 -0.034 0.000 2.026 122 K HA -0.005 4.317 4.320 0.002 0.000 0.208 122 K C 1.703 178.311 176.600 0.014 0.000 1.048 122 K CA 0.945 57.230 56.287 -0.003 0.000 0.929 122 K CB -0.413 32.070 32.500 -0.029 0.000 0.713 122 K HN 0.007 nan 8.250 nan 0.000 0.439 123 I N 0.588 121.134 120.570 -0.040 0.000 2.179 123 I HA -0.232 3.939 4.170 0.002 0.000 0.242 123 I C 2.301 178.509 176.117 0.153 0.000 1.088 123 I CA 1.469 62.781 61.300 0.021 0.000 1.357 123 I CB -1.304 36.724 38.000 0.046 0.000 1.051 123 I HN 0.124 nan 8.210 nan 0.000 0.409 124 F N 1.268 121.306 119.950 0.147 0.000 2.126 124 F HA -0.259 4.269 4.527 0.003 0.000 0.299 124 F C 2.713 178.562 175.800 0.081 0.000 1.096 124 F CA 1.300 59.375 58.000 0.126 0.000 1.255 124 F CB -0.315 38.763 39.000 0.129 0.000 0.997 124 F HN 0.208 nan 8.300 nan 0.000 0.479 125 E N 1.278 121.636 120.200 0.262 0.000 2.031 125 E HA -0.239 4.113 4.350 0.002 0.000 0.193 125 E C 2.087 178.755 176.600 0.112 0.000 0.994 125 E CA 1.343 57.835 56.400 0.154 0.000 0.800 125 E CB -0.129 29.637 29.700 0.111 0.000 0.752 125 E HN 0.294 nan 8.360 nan 0.000 0.447 126 K N 0.021 120.479 120.400 0.096 0.000 2.074 126 K HA -0.108 4.214 4.320 0.002 0.000 0.209 126 K C 2.062 178.703 176.600 0.067 0.000 1.048 126 K CA 1.487 57.814 56.287 0.067 0.000 0.926 126 K CB -0.072 32.458 32.500 0.050 0.000 0.713 126 K HN 0.264 nan 8.250 nan 0.000 0.444 127 L N -0.533 120.746 121.223 0.094 0.000 2.591 127 L HA 0.128 4.469 4.340 0.002 0.000 0.228 127 L C 0.832 177.748 176.870 0.077 0.000 1.133 127 L CA 0.214 55.101 54.840 0.078 0.000 0.880 127 L CB 0.066 42.176 42.059 0.085 0.000 1.033 127 L HN 0.417 nan 8.230 nan 0.000 0.450 128 G N 0.858 109.711 108.800 0.089 0.000 2.246 128 G HA2 -0.292 3.669 3.960 0.002 0.000 0.273 128 G HA3 -0.292 3.669 3.960 0.002 0.000 0.273 128 G C 0.099 175.033 174.900 0.057 0.000 1.055 128 G CA 0.239 45.378 45.100 0.065 0.000 0.851 128 G HN 0.253 nan 8.290 nan 0.000 0.500 129 M N 0.000 119.650 119.600 0.083 0.000 2.572 129 M HA 0.000 4.481 4.480 0.002 0.000 0.227 129 M CA 0.000 55.309 55.300 0.015 0.000 0.988 129 M CB 0.000 32.626 32.600 0.043 0.000 1.302 129 M HN 0.000 nan 8.290 nan 0.000 0.411