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 3k1f_1_G DATA FIRST_RESID 1 DATA SEQUENCE MFFIKDLSLN ITLHPSFFGP RMKQYLKTKL LEEVEGSCTG KFGYILCVLD DATA SEQUENCE YDNIDIQRGR ILPTDGSAEF NVKYRAVVFK PFKGEVVDGT VVSCSQHGFE DATA SEQUENCE VQVGPMKVFV TKHLMPQDLT FNAGSNPPSY QSSEDVITIK SRIRVKIEGC DATA SEQUENCE ISQVSSIHAI GSIKEDYLGA I 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.911 176.300 -0.649 0.000 1.140 1 M CA 0.000 55.118 55.300 -0.304 0.000 0.988 1 M CB 0.000 32.457 32.600 -0.238 0.000 1.302 2 F N 3.507 123.279 119.950 -0.297 0.000 2.417 2 F HA -0.018 4.509 4.527 0.000 0.000 0.412 2 F C 0.091 175.762 175.800 -0.215 0.000 0.964 2 F CA 1.116 59.019 58.000 -0.162 0.000 1.081 2 F CB -0.245 38.769 39.000 0.022 0.000 0.909 2 F HN 0.007 nan 8.300 nan 0.000 0.522 3 F N 3.893 124.000 119.950 0.262 0.000 2.380 3 F HA 0.567 5.094 4.527 0.000 0.000 0.321 3 F C 0.363 176.278 175.800 0.192 0.000 1.103 3 F CA -0.939 57.177 58.000 0.193 0.000 1.067 3 F CB 0.701 39.791 39.000 0.151 0.000 1.265 3 F HN 0.068 nan 8.300 nan 0.000 0.517 4 I N 2.014 122.787 120.570 0.338 0.000 2.448 4 I HA 0.293 4.463 4.170 0.000 0.000 0.281 4 I C -0.732 175.486 176.117 0.168 0.000 1.027 4 I CA -0.671 60.760 61.300 0.219 0.000 1.111 4 I CB 1.651 39.745 38.000 0.156 0.000 1.236 4 I HN 0.432 nan 8.210 nan 0.000 0.452 5 K N 4.038 124.517 120.400 0.133 0.000 2.203 5 K HA 0.458 4.778 4.320 0.000 0.000 0.251 5 K C -1.195 175.380 176.600 -0.042 0.000 0.944 5 K CA -0.572 55.748 56.287 0.055 0.000 0.829 5 K CB 1.336 33.877 32.500 0.069 0.000 1.125 5 K HN 0.315 nan 8.250 nan 0.000 0.430 6 D N 2.891 123.242 120.400 -0.081 0.000 2.339 6 D HA 0.323 4.963 4.640 0.000 0.000 0.241 6 D C -0.759 175.369 176.300 -0.287 0.000 1.183 6 D CA -0.025 53.878 54.000 -0.160 0.000 0.859 6 D CB 0.442 41.187 40.800 -0.091 0.000 1.067 6 D HN 0.169 nan 8.370 nan 0.000 0.484 7 L N 1.476 122.353 121.223 -0.576 0.000 2.333 7 L HA 0.604 4.944 4.340 0.000 0.000 0.263 7 L C 0.069 176.502 176.870 -0.728 0.000 1.014 7 L CA -0.764 53.649 54.840 -0.711 0.000 0.820 7 L CB 2.050 43.580 42.059 -0.881 0.000 1.352 7 L HN 0.390 nan 8.230 nan 0.000 0.421 8 S N 1.064 116.552 115.700 -0.354 0.000 2.607 8 S HA 0.922 5.392 4.470 0.000 0.000 0.303 8 S C -1.150 173.483 174.600 0.056 0.000 1.086 8 S CA -0.751 57.389 58.200 -0.101 0.000 0.995 8 S CB 2.143 65.309 63.200 -0.058 0.000 1.084 8 S HN 0.492 nan 8.310 nan 0.000 0.507 9 L N 1.353 122.660 121.223 0.139 0.000 2.505 9 L HA 0.490 4.830 4.340 0.000 0.000 0.266 9 L C -1.581 175.341 176.870 0.086 0.000 0.954 9 L CA -0.431 54.482 54.840 0.121 0.000 0.852 9 L CB 1.977 44.128 42.059 0.152 0.000 1.282 9 L HN 0.845 nan 8.230 nan 0.000 0.403 10 N N 6.487 125.227 118.700 0.067 0.000 2.555 10 N HA 0.339 5.079 4.740 0.000 0.000 0.244 10 N C -0.831 174.727 175.510 0.080 0.000 1.114 10 N CA 0.004 53.100 53.050 0.076 0.000 0.963 10 N CB 0.587 39.109 38.487 0.059 0.000 1.276 10 N HN 0.502 nan 8.380 nan 0.000 0.510 11 I N 1.324 121.956 120.570 0.103 0.000 2.353 11 I HA 0.158 4.328 4.170 0.000 0.000 0.293 11 I C 0.435 176.656 176.117 0.173 0.000 0.992 11 I CA -0.359 60.992 61.300 0.085 0.000 1.268 11 I CB 1.249 39.252 38.000 0.004 0.000 1.387 11 I HN 0.141 nan 8.210 nan 0.000 0.478 12 T N 6.730 121.380 114.554 0.159 0.000 2.758 12 T HA 0.563 4.913 4.350 0.000 0.000 0.285 12 T C -0.220 174.646 174.700 0.276 0.000 0.981 12 T CA -0.574 61.662 62.100 0.227 0.000 0.965 12 T CB 0.978 69.952 68.868 0.177 0.000 0.927 12 T HN 0.288 nan 8.240 nan 0.000 0.448 13 L N 2.676 124.144 121.223 0.407 0.000 2.322 13 L HA 0.463 4.803 4.340 0.000 0.000 0.279 13 L C 0.042 177.236 176.870 0.540 0.000 1.036 13 L CA -1.028 54.119 54.840 0.512 0.000 0.807 13 L CB 1.316 43.769 42.059 0.657 0.000 1.226 13 L HN 0.722 nan 8.230 nan 0.000 0.433 14 H N 4.270 123.617 119.070 0.461 0.000 2.502 14 H HA 0.242 4.798 4.556 0.000 0.000 0.327 14 H C -1.952 173.171 175.328 -0.342 0.000 1.099 14 H CA -1.580 54.538 56.048 0.117 0.000 1.323 14 H CB 1.618 31.433 29.762 0.090 0.000 1.450 14 H HN 0.249 nan 8.280 nan 0.000 0.502 15 P HA -0.257 nan 4.420 nan 0.000 0.218 15 P C 1.335 178.042 177.300 -0.988 0.000 1.147 15 P CA 2.091 64.100 63.100 -1.819 0.000 0.827 15 P CB 0.053 31.091 31.700 -1.104 0.000 0.778 16 S N -1.448 113.882 115.700 -0.618 0.000 2.400 16 S HA -0.167 4.303 4.470 0.000 0.000 0.232 16 S C 1.235 175.637 174.600 -0.331 0.000 1.025 16 S CA 1.143 59.109 58.200 -0.390 0.000 0.993 16 S CB -1.636 61.342 63.200 -0.370 0.000 0.808 16 S HN 0.096 nan 8.310 nan 0.000 0.478 17 F N 1.055 120.968 119.950 -0.062 0.000 2.663 17 F HA 0.421 4.948 4.527 0.000 0.000 0.299 17 F C 0.064 176.059 175.800 0.326 0.000 1.143 17 F CA -0.899 57.151 58.000 0.082 0.000 1.387 17 F CB -0.366 38.695 39.000 0.101 0.000 1.019 17 F HN 0.092 nan 8.300 nan 0.000 0.523 18 F N 1.078 121.108 119.950 0.133 0.000 2.980 18 F HA 0.467 4.994 4.527 0.000 0.000 0.299 18 F C 0.995 176.838 175.800 0.071 0.000 1.211 18 F CA -1.461 56.603 58.000 0.106 0.000 1.328 18 F CB -0.423 38.623 39.000 0.077 0.000 1.154 18 F HN -0.078 nan 8.300 nan 0.000 0.528 19 G N 0.405 109.349 108.800 0.240 0.000 2.461 19 G HA2 0.483 4.443 3.960 0.000 0.000 0.323 19 G HA3 0.483 4.443 3.960 0.000 0.000 0.323 19 G C -1.670 173.298 174.900 0.113 0.000 1.229 19 G CA -1.550 43.635 45.100 0.142 0.000 0.941 19 G HN -0.031 nan 8.290 nan 0.000 0.477 20 P HA -0.265 nan 4.420 nan 0.000 0.226 20 P C 0.810 178.145 177.300 0.058 0.000 0.981 20 P CA 1.146 64.282 63.100 0.060 0.000 1.055 20 P CB 0.214 31.942 31.700 0.047 0.000 0.721 21 R N -0.436 120.102 120.500 0.065 0.000 2.891 21 R HA 0.181 4.521 4.340 0.000 0.000 0.248 21 R C 1.301 177.652 176.300 0.086 0.000 1.439 21 R CA 0.037 56.175 56.100 0.064 0.000 1.288 21 R CB -1.032 29.305 30.300 0.061 0.000 1.212 21 R HN 0.396 nan 8.270 nan 0.000 0.605 22 M N 1.425 121.066 119.600 0.069 0.000 2.557 22 M HA -0.059 4.421 4.480 0.000 0.000 0.262 22 M C 1.682 177.973 176.300 -0.015 0.000 1.168 22 M CA 1.207 56.549 55.300 0.071 0.000 1.194 22 M CB 0.081 32.714 32.600 0.054 0.000 1.311 22 M HN 0.239 nan 8.290 nan 0.000 0.489 23 K N 0.481 120.847 120.400 -0.057 0.000 2.089 23 K HA -0.299 4.021 4.320 0.000 0.000 0.210 23 K C 1.929 178.474 176.600 -0.093 0.000 1.048 23 K CA 2.317 58.538 56.287 -0.111 0.000 0.926 23 K CB -0.115 32.334 32.500 -0.084 0.000 0.714 23 K HN 0.339 nan 8.250 nan 0.000 0.448 24 Q N -0.661 119.137 119.800 -0.004 0.000 2.002 24 Q HA -0.221 4.119 4.340 0.000 0.000 0.204 24 Q C 1.872 177.902 176.000 0.051 0.000 0.988 24 Q CA 2.180 58.020 55.803 0.061 0.000 0.843 24 Q CB -0.454 28.348 28.738 0.106 0.000 0.908 24 Q HN 0.494 nan 8.270 nan 0.000 0.420 25 Y N -0.194 120.063 120.300 -0.073 0.000 2.352 25 Y HA -0.124 4.426 4.550 0.000 0.000 0.292 25 Y C 1.676 177.459 175.900 -0.194 0.000 1.136 25 Y CA 1.074 59.090 58.100 -0.140 0.000 1.227 25 Y CB 0.024 38.359 38.460 -0.208 0.000 0.991 25 Y HN 0.149 nan 8.280 nan 0.000 0.545 26 L N -0.269 120.809 121.223 -0.242 0.000 2.005 26 L HA -0.247 4.093 4.340 0.000 0.000 0.207 26 L C 2.409 179.090 176.870 -0.314 0.000 1.072 26 L CA 1.682 56.317 54.840 -0.342 0.000 0.744 26 L CB -0.364 41.455 42.059 -0.399 0.000 0.895 26 L HN 0.065 nan 8.230 nan 0.000 0.433 27 K N -0.984 119.264 120.400 -0.253 0.000 2.063 27 K HA -0.171 4.149 4.320 0.000 0.000 0.208 27 K C 1.965 178.480 176.600 -0.140 0.000 1.048 27 K CA 1.968 58.118 56.287 -0.228 0.000 0.928 27 K CB -0.266 32.023 32.500 -0.351 0.000 0.713 27 K HN 0.326 nan 8.250 nan 0.000 0.442 28 T N 0.943 115.410 114.554 -0.145 0.000 2.674 28 T HA -0.152 4.198 4.350 0.000 0.000 0.265 28 T C 1.814 176.331 174.700 -0.306 0.000 1.039 28 T CA 1.485 63.486 62.100 -0.166 0.000 1.150 28 T CB -0.127 68.663 68.868 -0.129 0.000 0.864 28 T HN 0.118 nan 8.240 nan 0.000 0.427 29 K N 0.953 121.030 120.400 -0.538 0.000 2.097 29 K HA -0.007 4.313 4.320 0.000 0.000 0.206 29 K C 2.069 178.497 176.600 -0.288 0.000 1.049 29 K CA 0.808 56.801 56.287 -0.490 0.000 0.933 29 K CB -0.658 31.460 32.500 -0.637 0.000 0.717 29 K HN 0.216 nan 8.250 nan 0.000 0.442 30 L N 0.452 121.511 121.223 -0.273 0.000 2.012 30 L HA -0.107 4.233 4.340 0.000 0.000 0.210 30 L C 1.763 178.478 176.870 -0.258 0.000 1.073 30 L CA 1.673 56.356 54.840 -0.261 0.000 0.748 30 L CB -0.284 41.601 42.059 -0.290 0.000 0.891 30 L HN 0.217 nan 8.230 nan 0.000 0.431 31 L N -0.842 120.258 121.223 -0.205 0.000 2.362 31 L HA -0.124 4.217 4.340 0.000 0.000 0.219 31 L C 2.336 179.138 176.870 -0.114 0.000 1.134 31 L CA 0.834 55.587 54.840 -0.145 0.000 0.807 31 L CB -0.518 41.497 42.059 -0.073 0.000 0.927 31 L HN 0.369 nan 8.230 nan 0.000 0.447 32 E N 0.135 120.259 120.200 -0.127 0.000 2.021 32 E HA -0.177 4.173 4.350 0.000 0.000 0.189 32 E C 2.007 178.562 176.600 -0.075 0.000 0.980 32 E CA 0.834 57.179 56.400 -0.091 0.000 0.803 32 E CB -0.009 29.628 29.700 -0.105 0.000 0.766 32 E HN 0.421 nan 8.360 nan 0.000 0.449 33 E N 0.157 120.301 120.200 -0.093 0.000 2.204 33 E HA -0.147 4.203 4.350 0.000 0.000 0.195 33 E C 1.790 178.355 176.600 -0.059 0.000 0.990 33 E CA 0.802 57.162 56.400 -0.068 0.000 0.821 33 E CB 0.340 29.997 29.700 -0.073 0.000 0.750 33 E HN 0.044 nan 8.360 nan 0.000 0.477 34 V N 0.294 120.152 119.914 -0.093 0.000 2.911 34 V HA -0.017 4.103 4.120 0.000 0.000 0.237 34 V C 0.451 176.526 176.094 -0.031 0.000 1.156 34 V CA 0.149 62.405 62.300 -0.074 0.000 1.180 34 V CB 0.299 32.029 31.823 -0.154 0.000 0.932 34 V HN 0.076 nan 8.190 nan 0.000 0.483 35 E N 0.426 120.596 120.200 -0.050 0.000 2.493 35 E HA 0.269 4.619 4.350 0.000 0.000 0.255 35 E C 1.193 177.810 176.600 0.028 0.000 0.999 35 E CA 0.914 57.311 56.400 -0.005 0.000 0.934 35 E CB 0.334 30.021 29.700 -0.021 0.000 0.940 35 E HN 0.531 nan 8.360 nan 0.000 0.473 36 G N 3.112 111.955 108.800 0.072 0.000 2.336 36 G HA2 -0.360 3.600 3.960 0.000 0.000 0.233 36 G HA3 -0.360 3.600 3.960 0.000 0.000 0.233 36 G C 0.449 175.435 174.900 0.143 0.000 1.053 36 G CA 0.202 45.367 45.100 0.108 0.000 0.625 36 G HN 0.762 nan 8.290 nan 0.000 0.511 37 S N 0.156 115.907 115.700 0.085 0.000 2.552 37 S HA 0.397 4.867 4.470 0.000 0.000 0.289 37 S C 0.521 175.139 174.600 0.030 0.000 1.304 37 S CA 0.362 58.593 58.200 0.051 0.000 1.063 37 S CB 1.160 64.376 63.200 0.026 0.000 0.848 37 S HN 1.793 nan 8.310 nan 0.000 0.499 38 C N 4.757 124.008 119.300 -0.081 0.000 2.411 38 C HA 0.908 5.369 4.460 0.000 0.000 0.330 38 C C 0.197 175.102 174.990 -0.141 0.000 1.224 38 C CA 0.287 59.153 59.018 -0.253 0.000 1.770 38 C CB 0.531 27.811 27.740 -0.766 0.000 2.297 38 C HN 1.173 nan 8.230 nan 0.000 0.507 39 T N 1.882 116.382 114.554 -0.089 0.000 2.896 39 T HA 0.592 4.942 4.350 0.000 0.000 0.297 39 T C 0.847 175.515 174.700 -0.053 0.000 1.108 39 T CA 0.103 62.199 62.100 -0.006 0.000 1.004 39 T CB 1.365 70.332 68.868 0.165 0.000 1.159 39 T HN 1.039 nan 8.240 nan 0.000 0.499 40 G N 0.412 109.178 108.800 -0.057 0.000 2.404 40 G HA2 -0.100 3.860 3.960 0.000 0.000 0.214 40 G HA3 -0.100 3.860 3.960 0.000 0.000 0.214 40 G C 1.262 176.077 174.900 -0.140 0.000 1.189 40 G CA 0.538 45.581 45.100 -0.094 0.000 0.789 40 G HN 0.787 nan 8.290 nan 0.000 0.533 41 K N -0.782 119.497 120.400 -0.202 0.000 2.147 41 K HA -0.012 4.308 4.320 0.000 0.000 0.205 41 K C 1.645 177.788 176.600 -0.762 0.000 1.049 41 K CA 1.130 57.111 56.287 -0.511 0.000 0.936 41 K CB -0.107 31.979 32.500 -0.689 0.000 0.722 41 K HN 0.456 nan 8.250 nan 0.000 0.446 42 F N -1.333 118.589 119.950 -0.047 0.000 2.778 42 F HA 0.274 4.801 4.527 0.000 0.000 0.314 42 F C 1.030 176.811 175.800 -0.031 0.000 1.073 42 F CA 0.169 58.148 58.000 -0.035 0.000 1.218 42 F CB 0.856 39.852 39.000 -0.007 0.000 1.037 42 F HN 0.116 nan 8.300 nan 0.000 0.594 43 G N 0.153 109.000 108.800 0.079 0.000 2.627 43 G HA2 -0.259 3.701 3.960 0.000 0.000 0.214 43 G HA3 -0.259 3.701 3.960 0.000 0.000 0.214 43 G C -0.981 173.963 174.900 0.073 0.000 1.331 43 G CA -1.112 43.990 45.100 0.004 0.000 0.891 43 G HN 0.065 nan 8.290 nan 0.000 0.539 44 Y N 0.079 120.457 120.300 0.131 0.000 2.713 44 Y HA 0.331 4.881 4.550 0.000 0.000 0.341 44 Y C 1.468 177.481 175.900 0.188 0.000 1.167 44 Y CA 0.480 58.678 58.100 0.163 0.000 1.503 44 Y CB 0.095 38.684 38.460 0.214 0.000 1.199 44 Y HN 0.403 nan 8.280 nan 0.000 0.525 45 I N 6.153 126.884 120.570 0.268 0.000 2.294 45 I HA 0.003 4.173 4.170 0.000 0.000 0.295 45 I C 0.480 176.724 176.117 0.210 0.000 1.098 45 I CA 0.208 61.642 61.300 0.224 0.000 1.277 45 I CB 0.214 38.310 38.000 0.161 0.000 1.434 45 I HN 0.649 nan 8.210 nan 0.000 0.498 46 L N 5.135 126.496 121.223 0.229 0.000 2.062 46 L HA 0.125 4.465 4.340 0.000 0.000 0.202 46 L C 0.895 177.834 176.870 0.114 0.000 1.079 46 L CA 0.747 55.692 54.840 0.175 0.000 0.755 46 L CB -0.231 41.946 42.059 0.198 0.000 0.913 46 L HN 0.615 nan 8.230 nan 0.000 0.445 47 C N 0.452 119.823 119.300 0.118 0.000 2.516 47 C HA 0.611 5.071 4.460 0.000 0.000 0.338 47 C C -0.238 174.812 174.990 0.099 0.000 1.132 47 C CA -1.019 58.047 59.018 0.080 0.000 1.310 47 C CB 0.666 28.436 27.740 0.049 0.000 1.898 47 C HN 0.091 nan 8.230 nan 0.000 0.452 48 V N 7.690 127.649 119.914 0.076 0.000 2.470 48 V HA 0.232 4.352 4.120 0.000 0.000 0.276 48 V C 0.414 176.567 176.094 0.099 0.000 1.040 48 V CA 0.239 62.599 62.300 0.101 0.000 1.008 48 V CB 0.559 32.379 31.823 -0.006 0.000 0.990 48 V HN 0.746 nan 8.190 nan 0.000 0.477 49 L N 3.758 125.051 121.223 0.117 0.000 2.379 49 L HA 0.538 4.878 4.340 0.000 0.000 0.269 49 L C 0.576 177.502 176.870 0.093 0.000 1.084 49 L CA -0.616 54.280 54.840 0.092 0.000 0.802 49 L CB 0.412 42.520 42.059 0.081 0.000 1.175 49 L HN 0.599 nan 8.230 nan 0.000 0.448 50 D N 0.803 121.255 120.400 0.086 0.000 3.620 50 D HA -0.271 4.369 4.640 0.000 0.000 0.237 50 D C 0.421 176.780 176.300 0.098 0.000 1.111 50 D CA 0.537 54.587 54.000 0.083 0.000 1.070 50 D CB -0.146 40.687 40.800 0.055 0.000 0.891 50 D HN 0.679 nan 8.370 nan 0.000 0.412 51 Y N 2.525 122.824 120.300 -0.000 0.000 2.114 51 Y HA -0.267 4.283 4.550 0.000 0.000 0.282 51 Y C 1.677 177.571 175.900 -0.011 0.000 1.165 51 Y CA 2.689 60.781 58.100 -0.014 0.000 1.148 51 Y CB -0.026 38.422 38.460 -0.021 0.000 0.972 51 Y HN 0.393 nan 8.280 nan 0.000 0.504 52 D N -0.441 119.961 120.400 0.003 0.000 2.078 52 D HA -0.208 4.432 4.640 0.000 0.000 0.193 52 D C 0.727 176.974 176.300 -0.088 0.000 0.990 52 D CA 1.696 55.660 54.000 -0.060 0.000 0.827 52 D CB -0.566 40.254 40.800 0.033 0.000 0.975 52 D HN 0.338 nan 8.370 nan 0.000 0.451 53 N N 0.554 119.234 118.700 -0.034 0.000 3.115 53 N HA 0.125 4.865 4.740 0.000 0.000 0.305 53 N C -0.678 174.817 175.510 -0.026 0.000 1.305 53 N CA 0.011 53.047 53.050 -0.024 0.000 1.154 53 N CB 0.100 38.587 38.487 0.001 0.000 1.454 53 N HN 0.234 nan 8.380 nan 0.000 0.551 54 I N 0.616 121.146 120.570 -0.067 0.000 2.354 54 I HA 0.022 4.192 4.170 0.000 0.000 0.292 54 I C 0.148 176.239 176.117 -0.044 0.000 0.989 54 I CA -0.806 60.464 61.300 -0.050 0.000 1.188 54 I CB 1.369 39.299 38.000 -0.117 0.000 1.342 54 I HN 0.054 nan 8.210 nan 0.000 0.457 55 D N 5.829 126.228 120.400 -0.002 0.000 2.363 55 D HA -0.031 4.609 4.640 0.000 0.000 0.263 55 D C 0.781 177.089 176.300 0.013 0.000 1.258 55 D CA 0.214 54.218 54.000 0.006 0.000 0.907 55 D CB 0.832 41.642 40.800 0.018 0.000 1.107 55 D HN 0.431 nan 8.370 nan 0.000 0.495 56 I N 3.393 123.966 120.570 0.005 0.000 2.193 56 I HA -0.021 4.149 4.170 0.000 0.000 0.240 56 I C 0.982 177.185 176.117 0.143 0.000 1.084 56 I CA 1.244 62.556 61.300 0.020 0.000 1.365 56 I CB -0.536 37.454 38.000 -0.017 0.000 1.064 56 I HN 0.762 nan 8.210 nan 0.000 0.410 57 Q N 0.048 119.913 119.800 0.110 0.000 0.421 57 Q HA -0.228 4.112 4.340 0.000 0.000 0.233 57 Q C -0.362 175.710 176.000 0.120 0.000 1.100 57 Q CA 0.632 56.496 55.803 0.101 0.000 0.201 57 Q CB -0.286 28.504 28.738 0.087 0.000 5.634 57 Q HN 0.439 nan 8.270 nan 0.000 0.292 58 R N 0.090 120.589 120.500 -0.001 0.000 2.234 58 R HA 0.359 4.699 4.340 0.000 0.000 0.324 58 R C 0.095 176.203 176.300 -0.319 0.000 1.054 58 R CA 0.559 56.602 56.100 -0.095 0.000 0.912 58 R CB 0.914 31.165 30.300 -0.082 0.000 1.030 58 R HN 0.493 nan 8.270 nan 0.000 0.455 59 G N 3.008 111.380 108.800 -0.714 0.000 2.338 59 G HA2 0.109 4.069 3.960 0.000 0.000 0.295 59 G HA3 0.109 4.069 3.960 0.000 0.000 0.295 59 G C -0.199 174.296 174.900 -0.675 0.000 1.132 59 G CA -0.580 43.688 45.100 -1.387 0.000 0.922 59 G HN 0.503 nan 8.290 nan 0.000 0.427 60 R N 3.067 123.310 120.500 -0.427 0.000 2.404 60 R HA 0.236 4.576 4.340 0.000 0.000 0.315 60 R C -0.261 175.950 176.300 -0.149 0.000 1.032 60 R CA -0.190 55.779 56.100 -0.219 0.000 0.992 60 R CB -0.122 30.094 30.300 -0.140 0.000 0.959 60 R HN 0.348 nan 8.270 nan 0.000 0.428 61 I N 5.007 125.521 120.570 -0.092 0.000 2.474 61 I HA 0.114 4.284 4.170 0.000 0.000 0.287 61 I C 0.305 176.426 176.117 0.007 0.000 1.048 61 I CA -0.604 60.691 61.300 -0.008 0.000 1.383 61 I CB 0.752 38.770 38.000 0.029 0.000 1.412 61 I HN 0.393 nan 8.210 nan 0.000 0.531 62 L N 8.160 129.404 121.223 0.035 0.000 2.464 62 L HA 0.201 4.541 4.340 0.000 0.000 0.264 62 L C -1.426 175.460 176.870 0.027 0.000 1.199 62 L CA -0.962 53.896 54.840 0.031 0.000 0.818 62 L CB 0.021 42.108 42.059 0.047 0.000 1.102 62 L HN 0.496 nan 8.230 nan 0.000 0.473 63 P HA 0.167 nan 4.420 nan 0.000 0.269 63 P C 0.564 177.875 177.300 0.019 0.000 1.478 63 P CA 0.085 63.195 63.100 0.017 0.000 1.045 63 P CB 0.615 32.321 31.700 0.011 0.000 1.512 64 T N -1.284 113.285 114.554 0.025 0.000 3.111 64 T HA 0.098 4.448 4.350 0.000 0.000 0.236 64 T C 0.384 175.101 174.700 0.028 0.000 0.984 64 T CA 0.553 62.668 62.100 0.025 0.000 1.195 64 T CB -0.101 68.784 68.868 0.029 0.000 0.929 64 T HN 0.250 nan 8.240 nan 0.000 0.431 65 D N -0.016 120.406 120.400 0.037 0.000 2.477 65 D HA 0.416 5.056 4.640 0.000 0.000 0.234 65 D C 0.888 177.211 176.300 0.037 0.000 1.048 65 D CA -0.781 53.242 54.000 0.038 0.000 0.959 65 D CB 1.221 42.057 40.800 0.060 0.000 1.408 65 D HN 0.182 nan 8.370 nan 0.000 0.496 66 G N -0.167 108.638 108.800 0.009 0.000 2.776 66 G HA2 -0.028 3.932 3.960 0.000 0.000 0.209 66 G HA3 -0.028 3.932 3.960 0.000 0.000 0.209 66 G C 0.364 175.301 174.900 0.062 0.000 1.145 66 G CA -0.009 45.097 45.100 0.011 0.000 0.791 66 G HN 0.403 nan 8.290 nan 0.000 0.530 67 S N 0.025 115.770 115.700 0.075 0.000 2.568 67 S HA 0.484 4.954 4.470 0.000 0.000 0.282 67 S C 0.396 175.153 174.600 0.261 0.000 1.338 67 S CA 0.048 58.355 58.200 0.178 0.000 1.045 67 S CB 1.394 64.702 63.200 0.180 0.000 0.873 67 S HN 0.536 nan 8.310 nan 0.000 0.516 68 A N 2.034 125.096 122.820 0.403 0.000 2.303 68 A HA 0.572 4.892 4.320 0.000 0.000 0.320 68 A C -0.309 177.388 177.584 0.189 0.000 1.192 68 A CA -0.710 51.463 52.037 0.227 0.000 0.821 68 A CB 0.666 19.762 19.000 0.159 0.000 1.188 68 A HN 0.733 nan 8.150 nan 0.000 0.492 69 E N 1.906 122.115 120.200 0.014 0.000 2.152 69 E HA 0.533 4.883 4.350 0.000 0.000 0.285 69 E C -1.593 174.940 176.600 -0.112 0.000 1.043 69 E CA 0.181 56.599 56.400 0.030 0.000 0.839 69 E CB 0.187 29.891 29.700 0.006 0.000 1.069 69 E HN 0.405 nan 8.360 nan 0.000 0.399 70 F N 3.472 123.436 119.950 0.024 0.000 2.508 70 F HA 0.351 4.878 4.527 0.000 0.000 0.325 70 F C 0.169 175.972 175.800 0.005 0.000 1.090 70 F CA -0.962 57.041 58.000 0.004 0.000 0.945 70 F CB 1.711 40.709 39.000 -0.003 0.000 1.156 70 F HN 0.413 nan 8.300 nan 0.000 0.463 71 N N 2.285 121.089 118.700 0.172 0.000 2.707 71 N HA 0.351 5.092 4.740 0.000 0.000 0.235 71 N C -1.600 173.985 175.510 0.124 0.000 1.028 71 N CA -0.191 52.926 53.050 0.113 0.000 0.906 71 N CB 0.784 39.303 38.487 0.053 0.000 1.131 71 N HN 0.289 nan 8.380 nan 0.000 0.509 72 V N 3.817 123.808 119.914 0.128 0.000 2.427 72 V HA 0.158 4.278 4.120 0.000 0.000 0.268 72 V C 0.281 176.463 176.094 0.146 0.000 1.046 72 V CA -0.185 62.179 62.300 0.107 0.000 0.970 72 V CB 0.425 32.272 31.823 0.040 0.000 1.001 72 V HN 0.509 nan 8.190 nan 0.000 0.476 73 K N 5.998 126.459 120.400 0.101 0.000 2.211 73 K HA 0.558 4.878 4.320 0.000 0.000 0.275 73 K C -0.714 175.951 176.600 0.109 0.000 1.024 73 K CA -0.349 55.974 56.287 0.059 0.000 0.887 73 K CB 1.267 33.769 32.500 0.002 0.000 1.084 73 K HN 0.733 nan 8.250 nan 0.000 0.463 74 Y N -0.242 120.036 120.300 -0.038 0.000 2.876 74 Y HA 0.667 5.217 4.550 0.000 0.000 0.317 74 Y C -0.952 174.935 175.900 -0.021 0.000 1.369 74 Y CA -1.527 56.552 58.100 -0.034 0.000 1.101 74 Y CB 1.433 39.869 38.460 -0.040 0.000 1.346 74 Y HN 0.321 nan 8.280 nan 0.000 0.505 75 R N 1.157 121.738 120.500 0.134 0.000 2.584 75 R HA 0.817 5.157 4.340 0.000 0.000 0.276 75 R C -2.040 174.385 176.300 0.207 0.000 1.046 75 R CA -0.720 55.410 56.100 0.050 0.000 0.906 75 R CB 2.142 32.467 30.300 0.042 0.000 1.215 75 R HN 1.154 nan 8.270 nan 0.000 0.449 76 A N 2.802 125.723 122.820 0.168 0.000 2.572 76 A HA 0.509 4.829 4.320 0.000 0.000 0.295 76 A C -1.270 176.427 177.584 0.188 0.000 1.072 76 A CA -0.582 51.582 52.037 0.212 0.000 0.691 76 A CB 1.986 21.169 19.000 0.306 0.000 1.291 76 A HN 0.377 nan 8.150 nan 0.000 0.404 77 V N 2.107 122.135 119.914 0.190 0.000 2.427 77 V HA 0.413 4.533 4.120 0.000 0.000 0.268 77 V C 0.231 176.506 176.094 0.302 0.000 1.046 77 V CA 0.121 62.559 62.300 0.230 0.000 0.970 77 V CB 0.603 32.527 31.823 0.168 0.000 1.001 77 V HN 0.987 nan 8.190 nan 0.000 0.476 78 V N 3.276 123.412 119.914 0.370 0.000 2.815 78 V HA 0.716 4.837 4.120 0.000 0.000 0.314 78 V C -0.928 175.437 176.094 0.452 0.000 1.064 78 V CA -0.976 61.561 62.300 0.396 0.000 0.952 78 V CB 1.968 33.994 31.823 0.338 0.000 1.020 78 V HN 0.580 nan 8.190 nan 0.000 0.439 79 F N 2.913 122.972 119.950 0.181 0.000 2.500 79 F HA 0.708 5.235 4.527 0.000 0.000 0.349 79 F C -0.302 175.498 175.800 -0.000 0.000 1.127 79 F CA -0.698 57.249 58.000 -0.089 0.000 0.998 79 F CB 1.385 40.236 39.000 -0.249 0.000 1.237 79 F HN 0.723 nan 8.300 nan 0.000 0.439 80 K N 8.848 128.940 120.400 -0.513 0.000 2.559 80 K HA 0.522 4.843 4.320 0.000 0.000 0.249 80 K C -2.971 172.930 176.600 -1.164 0.000 0.958 80 K CA -2.107 53.798 56.287 -0.636 0.000 0.901 80 K CB 1.602 33.903 32.500 -0.332 0.000 1.124 80 K HN 0.269 nan 8.250 nan 0.000 0.437 81 P HA 0.348 nan 4.420 nan 0.000 0.278 81 P C -1.056 175.719 177.300 -0.875 0.000 1.258 81 P CA -0.315 62.251 63.100 -0.890 0.000 0.811 81 P CB 0.759 32.150 31.700 -0.515 0.000 1.063 82 F N -1.412 118.485 119.950 -0.088 0.000 2.643 82 F HA 0.408 4.935 4.527 0.000 0.000 0.314 82 F C 0.713 176.500 175.800 -0.021 0.000 1.096 82 F CA -1.296 56.679 58.000 -0.042 0.000 0.953 82 F CB 1.408 40.394 39.000 -0.022 0.000 1.345 82 F HN 0.111 nan 8.300 nan 0.000 0.468 83 K N 0.792 121.311 120.400 0.197 0.000 2.436 83 K HA 0.342 4.662 4.320 0.000 0.000 0.275 83 K C 0.907 177.567 176.600 0.100 0.000 0.999 83 K CA 1.251 57.603 56.287 0.108 0.000 0.980 83 K CB 0.451 32.997 32.500 0.077 0.000 0.919 83 K HN 0.957 nan 8.250 nan 0.000 0.484 84 G N 2.746 111.589 108.800 0.071 0.000 2.253 84 G HA2 -0.303 3.657 3.960 0.000 0.000 0.251 84 G HA3 -0.303 3.657 3.960 0.000 0.000 0.251 84 G C 0.116 175.056 174.900 0.067 0.000 0.998 84 G CA 0.494 45.629 45.100 0.058 0.000 0.621 84 G HN 0.729 nan 8.290 nan 0.000 0.524 85 E N 0.699 120.954 120.200 0.092 0.000 2.417 85 E HA 0.373 4.723 4.350 0.000 0.000 0.261 85 E C -0.104 176.536 176.600 0.068 0.000 1.000 85 E CA -0.196 56.258 56.400 0.090 0.000 0.919 85 E CB 0.585 30.350 29.700 0.109 0.000 0.955 85 E HN 0.160 nan 8.360 nan 0.000 0.455 86 V N 6.441 126.392 119.914 0.062 0.000 2.328 86 V HA 0.259 4.379 4.120 0.000 0.000 0.278 86 V C -0.234 175.899 176.094 0.064 0.000 1.021 86 V CA -0.483 61.853 62.300 0.060 0.000 0.838 86 V CB 0.920 32.776 31.823 0.056 0.000 0.999 86 V HN 0.504 nan 8.190 nan 0.000 0.447 87 V N 1.310 121.266 119.914 0.071 0.000 2.925 87 V HA 0.690 4.810 4.120 0.000 0.000 0.311 87 V C -0.813 175.326 176.094 0.077 0.000 1.104 87 V CA -1.086 61.263 62.300 0.082 0.000 0.954 87 V CB 2.157 34.044 31.823 0.107 0.000 1.022 87 V HN 0.673 nan 8.190 nan 0.000 0.427 88 D N 1.480 121.922 120.400 0.071 0.000 2.264 88 D HA 0.766 5.406 4.640 0.000 0.000 0.249 88 D C 0.374 176.710 176.300 0.060 0.000 1.070 88 D CA 0.611 54.647 54.000 0.060 0.000 0.912 88 D CB 1.737 42.566 40.800 0.048 0.000 1.193 88 D HN 1.180 nan 8.370 nan 0.000 0.427 89 G N -0.509 108.324 108.800 0.055 0.000 2.608 89 G HA2 0.581 4.541 3.960 0.000 0.000 0.291 89 G HA3 0.581 4.541 3.960 0.000 0.000 0.291 89 G C -1.419 173.506 174.900 0.041 0.000 1.425 89 G CA -0.851 44.278 45.100 0.050 0.000 0.787 89 G HN 0.384 nan 8.290 nan 0.000 0.484 90 T N 0.004 114.579 114.554 0.035 0.000 2.792 90 T HA 0.566 4.916 4.350 0.000 0.000 0.280 90 T C 0.377 175.100 174.700 0.038 0.000 0.990 90 T CA -0.556 61.556 62.100 0.021 0.000 0.960 90 T CB 1.699 70.572 68.868 0.007 0.000 0.939 90 T HN 0.662 nan 8.240 nan 0.000 0.439 91 V N 3.336 123.261 119.914 0.018 0.000 2.953 91 V HA 0.027 4.147 4.120 0.000 0.000 0.304 91 V C 1.028 177.160 176.094 0.064 0.000 1.138 91 V CA 0.200 62.528 62.300 0.045 0.000 1.266 91 V CB 0.156 31.945 31.823 -0.056 0.000 0.923 91 V HN 0.880 nan 8.190 nan 0.000 0.505 92 V N 1.644 121.622 119.914 0.106 0.000 3.264 92 V HA 0.178 4.298 4.120 0.000 0.000 0.217 92 V C 0.703 176.861 176.094 0.107 0.000 1.236 92 V CA 1.041 63.396 62.300 0.091 0.000 1.287 92 V CB 1.062 32.939 31.823 0.089 0.000 1.241 92 V HN 0.964 nan 8.190 nan 0.000 0.518 93 S N -0.879 114.909 115.700 0.145 0.000 2.648 93 S HA 0.716 5.186 4.470 0.000 0.000 0.305 93 S C -0.899 173.841 174.600 0.233 0.000 1.094 93 S CA -0.596 57.697 58.200 0.156 0.000 0.983 93 S CB 2.077 65.349 63.200 0.120 0.000 1.101 93 S HN 0.487 nan 8.310 nan 0.000 0.514 94 C N 1.605 121.049 119.300 0.240 0.000 2.888 94 C HA 0.937 5.397 4.460 0.000 0.000 0.308 94 C C -0.289 174.857 174.990 0.259 0.000 1.213 94 C CA 0.456 59.672 59.018 0.331 0.000 1.461 94 C CB 0.939 28.921 27.740 0.402 0.000 1.934 94 C HN 1.461 nan 8.230 nan 0.000 0.474 95 S N 3.542 119.331 115.700 0.148 0.000 2.790 95 S HA 0.375 4.845 4.470 0.000 0.000 0.292 95 S C 0.370 174.388 174.600 -0.971 0.000 1.197 95 S CA -0.028 58.070 58.200 -0.170 0.000 0.851 95 S CB 1.084 64.321 63.200 0.062 0.000 1.217 95 S HN 0.950 nan 8.310 nan 0.000 0.526 96 Q N 0.590 119.765 119.800 -1.041 0.000 2.224 96 Q HA -0.135 4.205 4.340 0.000 0.000 0.203 96 Q C 1.204 176.891 176.000 -0.522 0.000 0.970 96 Q CA 1.589 56.752 55.803 -1.067 0.000 0.865 96 Q CB -0.818 27.605 28.738 -0.526 0.000 0.922 96 Q HN 0.866 nan 8.270 nan 0.000 0.445 97 H N 0.603 119.568 119.070 -0.176 0.000 2.403 97 H HA 0.260 4.816 4.556 0.000 0.000 0.298 97 H C 1.128 176.498 175.328 0.071 0.000 1.059 97 H CA 1.237 57.285 56.048 0.000 0.000 1.363 97 H CB 0.568 30.360 29.762 0.048 0.000 1.410 97 H HN 0.467 nan 8.280 nan 0.000 0.528 98 G N 0.203 109.137 108.800 0.224 0.000 2.356 98 G HA2 0.222 4.182 3.960 0.000 0.000 0.288 98 G HA3 0.222 4.182 3.960 0.000 0.000 0.288 98 G C -1.566 173.456 174.900 0.204 0.000 1.302 98 G CA -0.507 44.598 45.100 0.008 0.000 0.887 98 G HN 0.194 nan 8.290 nan 0.000 0.521 99 F N -0.618 119.280 119.950 -0.087 0.000 2.523 99 F HA 0.889 5.416 4.527 0.000 0.000 0.329 99 F C -0.086 175.743 175.800 0.049 0.000 1.061 99 F CA -1.369 56.658 58.000 0.044 0.000 0.967 99 F CB 2.129 41.128 39.000 -0.001 0.000 1.218 99 F HN 0.558 nan 8.300 nan 0.000 0.480 100 E N 2.363 122.807 120.200 0.407 0.000 2.102 100 E HA 0.443 4.793 4.350 0.000 0.000 0.263 100 E C -1.782 174.993 176.600 0.292 0.000 0.894 100 E CA -0.668 55.926 56.400 0.324 0.000 0.746 100 E CB 1.735 31.608 29.700 0.288 0.000 1.129 100 E HN 0.692 nan 8.360 nan 0.000 0.416 101 V N 4.761 124.830 119.914 0.257 0.000 2.432 101 V HA 0.103 4.223 4.120 0.000 0.000 0.275 101 V C 0.089 176.269 176.094 0.142 0.000 1.043 101 V CA -0.330 62.097 62.300 0.212 0.000 0.925 101 V CB 1.468 33.435 31.823 0.240 0.000 0.985 101 V HN 0.710 nan 8.190 nan 0.000 0.466 102 Q N 4.448 124.310 119.800 0.104 0.000 2.314 102 Q HA 0.488 4.828 4.340 0.000 0.000 0.257 102 Q C -1.259 174.766 176.000 0.042 0.000 0.975 102 Q CA -0.246 55.599 55.803 0.069 0.000 0.933 102 Q CB 1.372 30.137 28.738 0.045 0.000 1.195 102 Q HN 0.592 nan 8.270 nan 0.000 0.426 103 V N 5.419 125.355 119.914 0.037 0.000 2.378 103 V HA 0.597 4.717 4.120 0.000 0.000 0.288 103 V C 0.957 176.977 176.094 -0.123 0.000 1.016 103 V CA 0.174 62.483 62.300 0.014 0.000 0.840 103 V CB 0.472 32.355 31.823 0.099 0.000 0.994 103 V HN 1.115 nan 8.190 nan 0.000 0.431 104 G N 7.520 116.195 108.800 -0.208 0.000 2.651 104 G HA2 -0.245 3.715 3.960 0.000 0.000 0.315 104 G HA3 -0.245 3.715 3.960 0.000 0.000 0.315 104 G C -0.812 173.859 174.900 -0.381 0.000 1.258 104 G CA 0.585 45.446 45.100 -0.399 0.000 1.002 104 G HN 0.640 nan 8.290 nan 0.000 0.551 105 P HA 0.147 nan 4.420 nan 0.000 0.236 105 P C 1.008 178.032 177.300 -0.459 0.000 1.177 105 P CA 1.445 64.207 63.100 -0.563 0.000 0.773 105 P CB 0.079 31.218 31.700 -0.934 0.000 0.878 106 M N -0.179 119.250 119.600 -0.284 0.000 2.654 106 M HA 0.461 4.941 4.480 0.000 0.000 0.310 106 M C -1.254 175.103 176.300 0.095 0.000 1.211 106 M CA -0.573 54.720 55.300 -0.011 0.000 0.947 106 M CB 2.099 34.800 32.600 0.168 0.000 1.647 106 M HN -0.405 nan 8.290 nan 0.000 0.481 107 K N 2.225 122.764 120.400 0.231 0.000 2.425 107 K HA 0.517 4.838 4.320 0.000 0.000 0.259 107 K C -1.463 175.295 176.600 0.262 0.000 0.978 107 K CA -0.620 55.809 56.287 0.237 0.000 0.883 107 K CB 2.059 34.703 32.500 0.239 0.000 1.110 107 K HN 0.512 nan 8.250 nan 0.000 0.436 108 V N 4.545 124.573 119.914 0.191 0.000 2.364 108 V HA 0.256 4.376 4.120 0.000 0.000 0.272 108 V C -0.452 175.729 176.094 0.145 0.000 1.036 108 V CA -0.771 61.625 62.300 0.161 0.000 0.880 108 V CB 0.139 32.029 31.823 0.111 0.000 0.991 108 V HN 0.573 nan 8.190 nan 0.000 0.460 109 F N 6.272 126.214 119.950 -0.012 0.000 2.410 109 F HA 0.571 5.098 4.527 0.000 0.000 0.348 109 F C -0.007 175.691 175.800 -0.170 0.000 1.106 109 F CA -0.355 57.593 58.000 -0.087 0.000 1.163 109 F CB 1.191 40.139 39.000 -0.087 0.000 1.129 109 F HN 0.263 nan 8.300 nan 0.000 0.516 110 V N 6.251 125.470 119.914 -1.157 0.000 2.328 110 V HA 0.217 4.337 4.120 0.000 0.000 0.278 110 V C 0.357 175.480 176.094 -1.619 0.000 1.021 110 V CA -0.658 60.936 62.300 -1.177 0.000 0.838 110 V CB 0.914 31.997 31.823 -1.232 0.000 0.999 110 V HN 0.912 nan 8.190 nan 0.000 0.447 111 T N 3.195 117.082 114.554 -1.112 0.000 2.868 111 T HA 0.161 4.511 4.350 0.000 0.000 0.292 111 T C 1.274 175.594 174.700 -0.634 0.000 1.028 111 T CA -0.169 61.468 62.100 -0.772 0.000 1.059 111 T CB 0.973 69.728 68.868 -0.189 0.000 0.991 111 T HN 0.845 nan 8.240 nan 0.000 0.531 112 K N 1.731 121.776 120.400 -0.592 0.000 2.034 112 K HA -0.196 4.124 4.320 0.000 0.000 0.214 112 K C 1.928 178.307 176.600 -0.368 0.000 1.051 112 K CA 2.223 58.235 56.287 -0.460 0.000 0.931 112 K CB -0.466 31.790 32.500 -0.407 0.000 0.715 112 K HN 0.746 nan 8.250 nan 0.000 0.446 113 H N -0.594 118.444 119.070 -0.053 0.000 2.489 113 H HA -0.056 4.500 4.556 0.000 0.000 0.293 113 H C 1.341 176.628 175.328 -0.069 0.000 1.066 113 H CA 0.961 56.986 56.048 -0.037 0.000 1.305 113 H CB -0.065 29.689 29.762 -0.013 0.000 1.386 113 H HN 0.126 nan 8.280 nan 0.000 0.551 114 L N 0.295 121.462 121.223 -0.093 0.000 2.591 114 L HA 0.141 4.481 4.340 0.000 0.000 0.228 114 L C 0.603 177.388 176.870 -0.142 0.000 1.133 114 L CA 0.515 55.283 54.840 -0.121 0.000 0.880 114 L CB -0.352 41.589 42.059 -0.197 0.000 1.033 114 L HN 0.122 nan 8.230 nan 0.000 0.450 115 M N 0.248 119.763 119.600 -0.142 0.000 2.537 115 M HA 0.417 4.897 4.480 0.000 0.000 0.324 115 M C -2.095 174.189 176.300 -0.026 0.000 1.187 115 M CA -1.815 53.426 55.300 -0.098 0.000 0.993 115 M CB 1.497 34.015 32.600 -0.136 0.000 1.666 115 M HN -0.259 nan 8.290 nan 0.000 0.461 116 P HA 0.088 nan 4.420 nan 0.000 0.274 116 P C -0.334 176.988 177.300 0.036 0.000 1.260 116 P CA -0.031 63.078 63.100 0.014 0.000 0.793 116 P CB 0.521 32.226 31.700 0.009 0.000 1.048 117 Q N 0.925 120.746 119.800 0.036 0.000 1.978 117 Q HA -0.254 4.086 4.340 0.000 0.000 0.211 117 Q C 1.787 177.823 176.000 0.059 0.000 1.013 117 Q CA 2.761 58.591 55.803 0.045 0.000 0.869 117 Q CB -1.397 27.360 28.738 0.032 0.000 0.953 117 Q HN 0.645 nan 8.270 nan 0.000 0.415 118 D N 0.079 120.509 120.400 0.051 0.000 2.172 118 D HA -0.196 4.444 4.640 0.000 0.000 0.196 118 D C 0.098 176.451 176.300 0.089 0.000 0.999 118 D CA 0.636 54.670 54.000 0.056 0.000 0.856 118 D CB -0.595 40.229 40.800 0.041 0.000 0.934 118 D HN 0.180 nan 8.370 nan 0.000 0.453 119 L N 1.622 122.913 121.223 0.114 0.000 2.638 119 L HA 0.150 4.490 4.340 0.000 0.000 0.273 119 L C 0.328 177.378 176.870 0.299 0.000 1.147 119 L CA 0.679 55.641 54.840 0.202 0.000 0.941 119 L CB 0.136 42.291 42.059 0.160 0.000 1.251 119 L HN 0.161 nan 8.230 nan 0.000 0.479 120 T N 0.794 115.519 114.554 0.286 0.000 2.824 120 T HA 0.437 4.787 4.350 0.000 0.000 0.282 120 T C -0.377 174.311 174.700 -0.020 0.000 0.993 120 T CA -0.751 61.456 62.100 0.178 0.000 0.967 120 T CB 1.039 69.951 68.868 0.073 0.000 0.960 120 T HN 0.128 nan 8.240 nan 0.000 0.441 121 F N 2.812 122.513 119.950 -0.414 0.000 2.471 121 F HA 0.569 5.096 4.527 0.000 0.000 0.353 121 F C 0.205 175.771 175.800 -0.391 0.000 1.113 121 F CA -0.448 57.038 58.000 -0.856 0.000 1.262 121 F CB 0.636 39.187 39.000 -0.747 0.000 1.146 121 F HN 0.819 nan 8.300 nan 0.000 0.578 122 N N 3.723 121.648 118.700 -1.292 0.000 2.599 122 N HA 0.450 5.190 4.740 0.000 0.000 0.283 122 N C -0.405 174.507 175.510 -0.996 0.000 1.160 122 N CA 0.116 52.622 53.050 -0.906 0.000 0.869 122 N CB 1.507 39.737 38.487 -0.430 0.000 1.448 122 N HN 0.635 nan 8.380 nan 0.000 0.535 123 A N 2.120 124.391 122.820 -0.915 0.000 2.132 123 A HA 0.254 4.574 4.320 0.000 0.000 0.213 123 A C 1.471 178.921 177.584 -0.223 0.000 1.154 123 A CA 0.708 52.475 52.037 -0.449 0.000 0.753 123 A CB -0.227 18.679 19.000 -0.156 0.000 0.826 123 A HN 0.607 nan 8.150 nan 0.000 0.469 124 G N 0.911 109.577 108.800 -0.224 0.000 3.397 124 G HA2 0.365 4.325 3.960 0.000 0.000 0.248 124 G HA3 0.365 4.325 3.960 0.000 0.000 0.248 124 G C 0.140 174.969 174.900 -0.118 0.000 1.284 124 G CA 0.693 45.712 45.100 -0.135 0.000 1.570 124 G HN 0.976 nan 8.290 nan 0.000 0.587 125 S N -1.060 114.570 115.700 -0.117 0.000 2.550 125 S HA 0.202 4.672 4.470 0.000 0.000 0.274 125 S C -1.126 173.433 174.600 -0.067 0.000 1.110 125 S CA -1.029 57.119 58.200 -0.086 0.000 1.013 125 S CB 0.574 63.714 63.200 -0.100 0.000 1.152 125 S HN 0.191 nan 8.310 nan 0.000 0.450 126 N N 4.026 122.703 118.700 -0.039 0.000 2.444 126 N HA 0.411 5.151 4.740 0.000 0.000 0.271 126 N C -2.231 173.273 175.510 -0.011 0.000 1.069 126 N CA -0.878 52.161 53.050 -0.018 0.000 0.965 126 N CB 0.778 39.260 38.487 -0.008 0.000 1.092 126 N HN 0.558 nan 8.380 nan 0.000 0.476 127 P HA 0.378 nan 4.420 nan 0.000 0.282 127 P C -2.811 174.501 177.300 0.019 0.000 1.249 127 P CA -1.466 61.647 63.100 0.021 0.000 0.806 127 P CB 0.176 31.898 31.700 0.036 0.000 0.984 128 P HA -0.053 nan 4.420 nan 0.000 0.257 128 P C 0.120 177.462 177.300 0.069 0.000 1.153 128 P CA 0.905 64.018 63.100 0.021 0.000 0.762 128 P CB -0.009 31.821 31.700 0.217 0.000 0.743 129 S N 2.880 118.528 115.700 -0.086 0.000 2.806 129 S HA 0.654 5.124 4.470 0.000 0.000 0.315 129 S C -1.264 173.309 174.600 -0.044 0.000 1.127 129 S CA -0.659 57.548 58.200 0.012 0.000 0.918 129 S CB 1.053 64.240 63.200 -0.022 0.000 1.240 129 S HN 0.245 nan 8.310 nan 0.000 0.552 130 Y N 0.359 120.680 120.300 0.035 0.000 2.361 130 Y HA 0.545 5.095 4.550 0.000 0.000 0.337 130 Y C -0.018 175.889 175.900 0.012 0.000 0.965 130 Y CA -0.445 57.700 58.100 0.075 0.000 1.091 130 Y CB 2.196 40.747 38.460 0.151 0.000 1.182 130 Y HN 0.687 nan 8.280 nan 0.000 0.450 131 Q N 1.603 121.468 119.800 0.108 0.000 2.301 131 Q HA 0.784 5.124 4.340 0.000 0.000 0.267 131 Q C -0.986 175.059 176.000 0.076 0.000 1.035 131 Q CA -0.802 55.035 55.803 0.056 0.000 0.856 131 Q CB 2.436 31.169 28.738 -0.009 0.000 1.337 131 Q HN 0.599 nan 8.270 nan 0.000 0.450 132 S N -0.610 115.119 115.700 0.048 0.000 2.611 132 S HA 0.261 4.731 4.470 0.000 0.000 0.268 132 S C -0.403 174.210 174.600 0.022 0.000 1.156 132 S CA -0.624 57.600 58.200 0.040 0.000 0.817 132 S CB 1.224 64.453 63.200 0.048 0.000 1.122 132 S HN 0.470 nan 8.310 nan 0.000 0.466 133 S N 1.198 116.909 115.700 0.017 0.000 2.595 133 S HA 0.039 4.509 4.470 0.000 0.000 0.235 133 S C 0.945 175.550 174.600 0.008 0.000 0.974 133 S CA 1.324 59.530 58.200 0.010 0.000 0.942 133 S CB -0.569 62.636 63.200 0.008 0.000 0.766 133 S HN 0.705 nan 8.310 nan 0.000 0.536 134 E N -0.913 119.293 120.200 0.010 0.000 2.586 134 E HA 0.092 4.442 4.350 0.000 0.000 0.225 134 E C -1.041 175.564 176.600 0.009 0.000 1.064 134 E CA -0.384 56.021 56.400 0.008 0.000 1.695 134 E CB 0.037 29.741 29.700 0.007 0.000 2.917 134 E HN 0.168 nan 8.360 nan 0.000 1.096 135 D N 2.164 122.573 120.400 0.015 0.000 2.198 135 D HA 0.375 5.016 4.640 0.000 0.000 0.245 135 D C -0.712 175.602 176.300 0.023 0.000 1.079 135 D CA -0.280 53.730 54.000 0.016 0.000 0.854 135 D CB 2.891 43.704 40.800 0.022 0.000 1.148 135 D HN -0.074 nan 8.370 nan 0.000 0.456 136 V N 3.882 123.801 119.914 0.008 0.000 2.445 136 V HA 0.265 4.385 4.120 0.000 0.000 0.283 136 V C 0.076 176.159 176.094 -0.019 0.000 1.014 136 V CA -0.640 61.666 62.300 0.011 0.000 0.852 136 V CB 1.331 33.155 31.823 0.001 0.000 1.021 136 V HN 0.413 nan 8.190 nan 0.000 0.435 137 I N 4.835 125.394 120.570 -0.019 0.000 2.304 137 I HA 0.549 4.719 4.170 0.000 0.000 0.291 137 I C 0.332 176.405 176.117 -0.073 0.000 1.018 137 I CA 0.486 61.699 61.300 -0.146 0.000 1.260 137 I CB 1.339 39.090 38.000 -0.416 0.000 1.390 137 I HN 0.597 nan 8.210 nan 0.000 0.475 138 T N 4.925 119.427 114.554 -0.085 0.000 2.883 138 T HA 0.304 4.654 4.350 0.000 0.000 0.296 138 T C 0.953 175.631 174.700 -0.035 0.000 1.117 138 T CA -0.594 61.490 62.100 -0.026 0.000 1.006 138 T CB 2.070 70.931 68.868 -0.012 0.000 1.191 138 T HN 0.481 nan 8.240 nan 0.000 0.508 139 I N 0.566 121.140 120.570 0.008 0.000 3.647 139 I HA -0.358 3.812 4.170 0.000 0.000 0.172 139 I C 0.761 176.879 176.117 0.003 0.000 0.722 139 I CA 2.200 63.512 61.300 0.019 0.000 1.055 139 I CB -0.047 37.967 38.000 0.022 0.000 0.858 139 I HN 0.693 nan 8.210 nan 0.000 0.293 140 K N 0.265 120.656 120.400 -0.015 0.000 3.309 140 K HA 0.334 4.654 4.320 0.000 0.000 0.187 140 K C -0.785 175.795 176.600 -0.033 0.000 1.085 140 K CA 0.240 56.517 56.287 -0.017 0.000 0.867 140 K CB 0.949 33.447 32.500 -0.005 0.000 0.846 140 K HN 0.403 nan 8.250 nan 0.000 0.522 141 S N -0.077 115.585 115.700 -0.064 0.000 2.616 141 S HA 0.433 4.903 4.470 0.000 0.000 0.277 141 S C 0.007 174.569 174.600 -0.064 0.000 1.234 141 S CA -0.971 57.186 58.200 -0.072 0.000 1.028 141 S CB 1.537 64.675 63.200 -0.104 0.000 0.988 141 S HN 0.241 nan 8.310 nan 0.000 0.522 142 R N 0.781 121.256 120.500 -0.040 0.000 2.234 142 R HA 0.507 4.847 4.340 0.000 0.000 0.324 142 R C -1.097 175.194 176.300 -0.015 0.000 1.054 142 R CA -0.144 55.945 56.100 -0.018 0.000 0.912 142 R CB 0.200 30.497 30.300 -0.006 0.000 1.030 142 R HN 0.530 nan 8.270 nan 0.000 0.455 143 I N 2.035 122.609 120.570 0.007 0.000 2.582 143 I HA 0.297 4.467 4.170 0.000 0.000 0.292 143 I C -0.104 176.048 176.117 0.058 0.000 1.066 143 I CA -0.625 60.695 61.300 0.033 0.000 1.053 143 I CB 2.083 40.114 38.000 0.052 0.000 1.241 143 I HN 0.353 nan 8.210 nan 0.000 0.421 144 R N 5.350 125.885 120.500 0.059 0.000 2.202 144 R HA 0.692 5.032 4.340 0.000 0.000 0.334 144 R C -1.469 174.872 176.300 0.068 0.000 1.036 144 R CA -0.301 55.837 56.100 0.063 0.000 0.878 144 R CB 0.603 30.941 30.300 0.063 0.000 1.067 144 R HN 0.514 nan 8.270 nan 0.000 0.457 145 V N 3.943 123.897 119.914 0.066 0.000 2.715 145 V HA 0.380 4.500 4.120 0.000 0.000 0.310 145 V C -0.305 175.818 176.094 0.047 0.000 1.054 145 V CA -0.999 61.332 62.300 0.053 0.000 0.928 145 V CB 1.850 33.703 31.823 0.050 0.000 1.007 145 V HN 0.644 nan 8.190 nan 0.000 0.437 146 K N 3.781 124.201 120.400 0.033 0.000 2.334 146 K HA 0.517 4.837 4.320 0.000 0.000 0.265 146 K C -0.654 175.962 176.600 0.027 0.000 1.039 146 K CA -0.542 55.767 56.287 0.036 0.000 0.920 146 K CB 0.777 33.298 32.500 0.035 0.000 1.160 146 K HN 0.665 nan 8.250 nan 0.000 0.451 147 I N 4.000 124.594 120.570 0.039 0.000 2.683 147 I HA -0.090 4.080 4.170 0.000 0.000 0.286 147 I C 1.418 177.558 176.117 0.039 0.000 1.175 147 I CA 0.409 61.733 61.300 0.039 0.000 1.429 147 I CB 0.602 38.631 38.000 0.047 0.000 1.371 147 I HN 0.626 nan 8.210 nan 0.000 0.569 148 E N 4.112 124.331 120.200 0.032 0.000 2.399 148 E HA 0.242 4.592 4.350 0.000 0.000 0.205 148 E C 0.617 177.240 176.600 0.038 0.000 0.906 148 E CA 0.046 56.465 56.400 0.031 0.000 0.998 148 E CB 1.255 30.966 29.700 0.019 0.000 1.002 148 E HN 0.827 nan 8.360 nan 0.000 0.501 149 G N 0.183 109.010 108.800 0.044 0.000 2.742 149 G HA2 0.439 4.399 3.960 0.000 0.000 0.296 149 G HA3 0.439 4.399 3.960 0.000 0.000 0.296 149 G C -1.133 173.797 174.900 0.050 0.000 1.436 149 G CA -0.466 44.662 45.100 0.046 0.000 0.928 149 G HN 0.036 nan 8.290 nan 0.000 0.520 150 C N 0.445 119.771 119.300 0.042 0.000 2.507 150 C HA 0.759 5.219 4.460 0.000 0.000 0.319 150 C C -0.348 174.662 174.990 0.033 0.000 1.208 150 C CA -0.584 58.455 59.018 0.035 0.000 1.619 150 C CB 0.715 28.455 27.740 0.001 0.000 2.230 150 C HN 0.613 nan 8.230 nan 0.000 0.492 151 I N 2.474 123.072 120.570 0.047 0.000 2.410 151 I HA 0.296 4.466 4.170 0.000 0.000 0.286 151 I C 0.333 176.460 176.117 0.017 0.000 1.009 151 I CA 0.231 61.558 61.300 0.045 0.000 1.111 151 I CB 1.587 39.635 38.000 0.080 0.000 1.262 151 I HN 0.702 nan 8.210 nan 0.000 0.443 152 S N 5.757 121.450 115.700 -0.012 0.000 2.400 152 S HA 0.591 5.062 4.470 0.000 0.000 0.295 152 S C -0.274 174.306 174.600 -0.034 0.000 1.113 152 S CA -0.803 57.370 58.200 -0.046 0.000 1.064 152 S CB 0.425 63.593 63.200 -0.053 0.000 0.990 152 S HN 0.626 nan 8.310 nan 0.000 0.502 153 Q N 1.305 121.074 119.800 -0.052 0.000 2.852 153 Q HA 0.493 4.833 4.340 0.000 0.000 0.262 153 Q C 1.583 177.551 176.000 -0.052 0.000 1.051 153 Q CA -1.012 54.776 55.803 -0.025 0.000 0.894 153 Q CB 0.839 29.595 28.738 0.029 0.000 1.381 153 Q HN 0.506 nan 8.270 nan 0.000 0.501 154 V N -0.513 119.387 119.914 -0.023 0.000 2.273 154 V HA -0.322 3.798 4.120 0.000 0.000 0.248 154 V C 1.162 177.227 176.094 -0.049 0.000 1.023 154 V CA 2.418 64.706 62.300 -0.021 0.000 1.055 154 V CB -1.427 30.398 31.823 0.005 0.000 0.692 154 V HN 0.935 nan 8.190 nan 0.000 0.491 155 S N -0.152 115.516 115.700 -0.053 0.000 2.843 155 S HA 0.536 5.006 4.470 0.000 0.000 0.249 155 S C 0.079 174.599 174.600 -0.134 0.000 1.047 155 S CA 0.133 58.285 58.200 -0.081 0.000 1.042 155 S CB -0.154 63.042 63.200 -0.006 0.000 0.936 155 S HN 1.465 nan 8.310 nan 0.000 0.531 156 S N 0.701 116.290 115.700 -0.184 0.000 2.549 156 S HA 0.817 5.287 4.470 0.000 0.000 0.280 156 S C -0.981 173.417 174.600 -0.337 0.000 1.109 156 S CA -0.795 57.276 58.200 -0.216 0.000 0.905 156 S CB 1.419 64.559 63.200 -0.101 0.000 1.081 156 S HN 0.365 nan 8.310 nan 0.000 0.477 157 I N 1.990 122.351 120.570 -0.348 0.000 2.512 157 I HA 0.401 4.571 4.170 0.000 0.000 0.287 157 I C -1.119 174.872 176.117 -0.210 0.000 1.069 157 I CA -0.437 60.731 61.300 -0.219 0.000 1.056 157 I CB 1.876 39.778 38.000 -0.163 0.000 1.229 157 I HN 0.796 nan 8.210 nan 0.000 0.429 158 H N 3.908 123.034 119.070 0.093 0.000 2.710 158 H HA 0.898 5.454 4.556 0.000 0.000 0.361 158 H C -0.431 174.941 175.328 0.073 0.000 1.175 158 H CA -0.671 55.436 56.048 0.097 0.000 1.206 158 H CB 2.052 31.858 29.762 0.074 0.000 1.750 158 H HN 0.635 nan 8.280 nan 0.000 0.553 159 A N 0.890 123.847 122.820 0.229 0.000 2.566 159 A HA 0.660 4.980 4.320 0.000 0.000 0.292 159 A C -1.607 176.061 177.584 0.139 0.000 1.112 159 A CA -0.656 51.465 52.037 0.140 0.000 0.707 159 A CB 1.034 20.093 19.000 0.098 0.000 1.302 159 A HN 0.532 nan 8.150 nan 0.000 0.409 160 I N 0.777 121.406 120.570 0.098 0.000 2.410 160 I HA 0.604 4.774 4.170 0.000 0.000 0.286 160 I C 0.548 176.675 176.117 0.016 0.000 1.009 160 I CA -0.158 61.190 61.300 0.079 0.000 1.111 160 I CB 1.892 39.950 38.000 0.097 0.000 1.262 160 I HN 0.709 nan 8.210 nan 0.000 0.443 161 G N 3.207 111.980 108.800 -0.045 0.000 2.448 161 G HA2 0.717 4.677 3.960 0.000 0.000 0.324 161 G HA3 0.717 4.677 3.960 0.000 0.000 0.324 161 G C -0.771 174.056 174.900 -0.120 0.000 1.203 161 G CA -0.625 44.441 45.100 -0.056 0.000 0.954 161 G HN 0.615 nan 8.290 nan 0.000 0.480 162 S N -0.613 115.042 115.700 -0.074 0.000 2.638 162 S HA 0.628 5.098 4.470 0.000 0.000 0.298 162 S C 0.536 175.103 174.600 -0.055 0.000 1.111 162 S CA -0.597 57.552 58.200 -0.084 0.000 1.027 162 S CB 1.669 64.842 63.200 -0.046 0.000 1.064 162 S HN 1.108 nan 8.310 nan 0.000 0.525 163 I N -2.720 117.815 120.570 -0.058 0.000 4.442 163 I HA 0.472 4.642 4.170 0.000 0.000 0.331 163 I C 1.440 177.548 176.117 -0.015 0.000 1.364 163 I CA -0.490 60.800 61.300 -0.017 0.000 1.207 163 I CB 0.208 38.215 38.000 0.012 0.000 1.298 163 I HN 0.611 nan 8.210 nan 0.000 0.463 164 K N 2.211 122.595 120.400 -0.026 0.000 2.148 164 K HA -0.012 4.308 4.320 0.000 0.000 0.204 164 K C 0.530 177.117 176.600 -0.020 0.000 1.050 164 K CA 0.963 57.238 56.287 -0.020 0.000 0.942 164 K CB 0.178 32.668 32.500 -0.018 0.000 0.724 164 K HN 0.482 nan 8.250 nan 0.000 0.446 165 E N 1.715 121.907 120.200 -0.014 0.000 2.373 165 E HA 0.030 4.380 4.350 0.000 0.000 0.263 165 E C -0.520 176.060 176.600 -0.033 0.000 1.073 165 E CA -0.346 56.045 56.400 -0.015 0.000 0.894 165 E CB 0.273 29.978 29.700 0.008 0.000 1.008 165 E HN 0.070 nan 8.360 nan 0.000 0.420 166 D N 0.003 120.350 120.400 -0.089 0.000 2.443 166 D HA -0.093 4.547 4.640 0.000 0.000 0.234 166 D C -0.204 176.009 176.300 -0.145 0.000 1.172 166 D CA 0.826 54.672 54.000 -0.258 0.000 0.878 166 D CB -0.248 40.254 40.800 -0.496 0.000 1.204 166 D HN 0.524 nan 8.370 nan 0.000 0.453 167 Y N -2.884 117.423 120.300 0.012 0.000 4.604 167 Y HA -0.299 4.251 4.550 0.000 0.000 0.230 167 Y C 0.313 176.223 175.900 0.015 0.000 1.066 167 Y CA -0.199 57.909 58.100 0.013 0.000 1.990 167 Y CB -2.047 36.421 38.460 0.013 0.000 1.619 167 Y HN 0.241 nan 8.280 nan 0.000 0.649 168 L N -1.100 120.181 121.223 0.096 0.000 2.585 168 L HA 0.878 5.218 4.340 0.000 0.000 0.260 168 L C 1.398 178.300 176.870 0.053 0.000 1.085 168 L CA -0.285 54.599 54.840 0.074 0.000 0.913 168 L CB 0.709 42.801 42.059 0.055 0.000 1.638 168 L HN 0.260 nan 8.230 nan 0.000 0.531 169 G N -0.281 108.551 108.800 0.054 0.000 2.593 169 G HA2 -0.090 3.870 3.960 0.000 0.000 0.237 169 G HA3 -0.090 3.870 3.960 0.000 0.000 0.237 169 G C -0.181 174.744 174.900 0.043 0.000 1.312 169 G CA -0.378 44.755 45.100 0.056 0.000 0.896 169 G HN 1.016 nan 8.290 nan 0.000 0.574 170 A N -0.290 122.542 122.820 0.019 0.000 2.531 170 A HA 0.529 4.849 4.320 0.000 0.000 0.236 170 A C 0.921 178.512 177.584 0.011 0.000 1.062 170 A CA 1.203 53.238 52.037 -0.003 0.000 0.760 170 A CB -0.488 18.498 19.000 -0.023 0.000 0.995 170 A HN 1.993 nan 8.150 nan 0.000 0.501 171 I N 0.000 120.575 120.570 0.008 0.000 2.984 171 I HA 0.000 4.170 4.170 0.000 0.000 0.288 171 I CA 0.000 61.309 61.300 0.016 0.000 1.566 171 I CB 0.000 38.014 38.000 0.023 0.000 1.214 171 I HN 0.000 nan 8.210 nan 0.000 0.494