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 2qeb_1_A DATA FIRST_RESID 0 DATA SEQUENCE METVQDcENK LPPSLKSRLc EIRRYEIIEG PEMDKHIHcV MRALDFVYED DATA SEQUENCE GRGDYHKLYD PLNIIELDKR HDVNLEKcIG ECVQVPTSER AHVFYKcLLK DATA SEQUENCE STTGRTFKKV FDLMELKKAG KVPQHQRYTA EFVQIMKDYD KALNc 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.289 176.300 -0.018 0.000 1.140 0 M CA 0.000 55.285 55.300 -0.025 0.000 0.988 0 M CB 0.000 32.574 32.600 -0.043 0.000 1.302 1 E N 2.194 122.387 120.200 -0.011 0.000 2.481 1 E HA 0.119 4.467 4.350 -0.002 0.000 0.263 1 E C -0.241 176.350 176.600 -0.015 0.000 0.992 1 E CA 0.690 57.088 56.400 -0.003 0.000 0.938 1 E CB 0.868 30.573 29.700 0.008 0.000 0.933 1 E HN 0.571 nan 8.360 nan 0.000 0.453 2 T N -0.340 114.213 114.554 -0.001 0.000 2.948 2 T HA 0.223 4.572 4.350 -0.002 0.000 0.285 2 T C 1.207 175.916 174.700 0.015 0.000 1.019 2 T CA -0.830 61.267 62.100 -0.005 0.000 1.013 2 T CB 1.387 70.263 68.868 0.013 0.000 1.117 2 T HN 0.238 nan 8.240 nan 0.000 0.533 3 V N 1.051 120.975 119.914 0.017 0.000 2.332 3 V HA -0.201 3.918 4.120 -0.002 0.000 0.248 3 V C 3.015 179.176 176.094 0.113 0.000 1.055 3 V CA 2.366 64.705 62.300 0.064 0.000 1.038 3 V CB -1.036 30.839 31.823 0.086 0.000 0.651 3 V HN 1.019 nan 8.190 nan 0.000 0.450 4 Q N -0.307 119.555 119.800 0.103 0.000 2.096 4 Q HA -0.258 4.080 4.340 -0.002 0.000 0.204 4 Q C 1.954 177.998 176.000 0.075 0.000 0.982 4 Q CA 2.103 57.964 55.803 0.097 0.000 0.850 4 Q CB -0.128 28.664 28.738 0.090 0.000 0.901 4 Q HN 0.635 nan 8.270 nan 0.000 0.422 5 D N -0.171 120.266 120.400 0.062 0.000 2.117 5 D HA -0.154 4.484 4.640 -0.002 0.000 0.197 5 D C 2.014 178.358 176.300 0.074 0.000 0.987 5 D CA 1.293 55.325 54.000 0.052 0.000 0.829 5 D CB -0.487 40.336 40.800 0.038 0.000 0.961 5 D HN 0.378 nan 8.370 nan 0.000 0.460 6 c N 1.120 119.782 118.600 0.103 0.000 2.413 6 c HA -0.121 4.448 4.570 -0.002 0.000 0.276 6 c C 2.592 176.810 174.090 0.214 0.000 1.236 6 c CA 0.531 56.966 56.329 0.177 0.000 1.735 6 c CB -0.897 41.717 42.510 0.174 0.000 2.031 6 c HN 0.426 nan 8.230 nan 0.000 0.474 7 E N 0.883 121.199 120.200 0.192 0.000 2.072 7 E HA -0.149 4.200 4.350 -0.002 0.000 0.191 7 E C 1.799 178.401 176.600 0.004 0.000 0.985 7 E CA 0.857 57.301 56.400 0.073 0.000 0.801 7 E CB -0.291 29.460 29.700 0.086 0.000 0.750 7 E HN 0.590 nan 8.360 nan 0.000 0.452 8 N N 1.439 120.156 118.700 0.027 0.000 2.272 8 N HA -0.176 4.562 4.740 -0.002 0.000 0.185 8 N C 1.463 176.975 175.510 0.002 0.000 1.014 8 N CA 1.230 54.285 53.050 0.009 0.000 0.870 8 N CB -0.106 38.390 38.487 0.016 0.000 0.975 8 N HN 0.338 nan 8.380 nan 0.000 0.433 9 K N 0.066 120.474 120.400 0.014 0.000 2.358 9 K HA 0.162 4.480 4.320 -0.002 0.000 0.197 9 K C 0.310 176.905 176.600 -0.008 0.000 1.025 9 K CA -0.187 56.107 56.287 0.011 0.000 1.104 9 K CB 0.132 32.651 32.500 0.031 0.000 0.855 9 K HN -0.009 nan 8.250 nan 0.000 0.531 10 L N 3.724 124.917 121.223 -0.050 0.000 2.543 10 L HA 0.066 4.405 4.340 -0.002 0.000 0.285 10 L C -1.844 174.989 176.870 -0.062 0.000 1.236 10 L CA -1.447 53.332 54.840 -0.103 0.000 0.871 10 L CB 0.033 41.977 42.059 -0.193 0.000 1.121 10 L HN 0.137 nan 8.230 nan 0.000 0.501 11 P HA 0.114 nan 4.420 nan 0.000 0.271 11 P C -2.236 175.041 177.300 -0.039 0.000 1.218 11 P CA -1.534 61.546 63.100 -0.034 0.000 0.780 11 P CB 0.166 31.852 31.700 -0.024 0.000 0.901 12 P HA -0.240 nan 4.420 nan 0.000 0.218 12 P C 1.633 178.916 177.300 -0.028 0.000 1.152 12 P CA 2.093 65.177 63.100 -0.027 0.000 0.857 12 P CB -0.435 31.254 31.700 -0.018 0.000 0.787 13 S N -1.560 114.125 115.700 -0.025 0.000 2.399 13 S HA -0.099 4.370 4.470 -0.002 0.000 0.231 13 S C 1.844 176.426 174.600 -0.029 0.000 1.022 13 S CA 1.069 59.257 58.200 -0.020 0.000 0.983 13 S CB -1.196 61.996 63.200 -0.013 0.000 0.803 13 S HN 0.139 nan 8.310 nan 0.000 0.480 14 L N 0.049 121.243 121.223 -0.048 0.000 2.425 14 L HA 0.245 4.584 4.340 -0.002 0.000 0.215 14 L C 2.514 179.331 176.870 -0.089 0.000 1.065 14 L CA 0.311 55.109 54.840 -0.071 0.000 0.842 14 L CB -0.199 41.798 42.059 -0.103 0.000 1.033 14 L HN 0.194 nan 8.230 nan 0.000 0.474 15 K N 0.501 120.850 120.400 -0.084 0.000 2.113 15 K HA -0.192 4.126 4.320 -0.002 0.000 0.208 15 K C 2.120 178.688 176.600 -0.052 0.000 1.047 15 K CA 1.927 58.169 56.287 -0.074 0.000 0.928 15 K CB -0.100 32.365 32.500 -0.057 0.000 0.716 15 K HN 0.323 nan 8.250 nan 0.000 0.446 16 S N 0.308 115.984 115.700 -0.040 0.000 2.561 16 S HA -0.028 4.441 4.470 -0.002 0.000 0.225 16 S C 1.247 175.833 174.600 -0.024 0.000 0.977 16 S CA 0.311 58.494 58.200 -0.028 0.000 0.926 16 S CB -0.011 63.177 63.200 -0.020 0.000 0.769 16 S HN 0.242 nan 8.310 nan 0.000 0.533 17 R N 0.109 120.591 120.500 -0.030 0.000 2.586 17 R HA 0.380 4.719 4.340 -0.002 0.000 0.336 17 R C 1.181 177.463 176.300 -0.030 0.000 1.060 17 R CA -0.216 55.870 56.100 -0.022 0.000 1.079 17 R CB -0.140 30.152 30.300 -0.014 0.000 1.317 17 R HN 0.253 nan 8.270 nan 0.000 0.568 18 L N 0.612 121.810 121.223 -0.042 0.000 2.079 18 L HA -0.216 4.123 4.340 -0.002 0.000 0.210 18 L C 1.736 178.592 176.870 -0.024 0.000 1.081 18 L CA 1.899 56.712 54.840 -0.044 0.000 0.752 18 L CB -0.303 41.729 42.059 -0.044 0.000 0.896 18 L HN 0.228 nan 8.230 nan 0.000 0.433 19 c N -0.392 118.198 118.600 -0.016 0.000 2.440 19 c HA -0.094 4.475 4.570 -0.002 0.000 0.278 19 c C 2.465 176.551 174.090 -0.006 0.000 1.295 19 c CA 0.679 57.003 56.329 -0.009 0.000 1.738 19 c CB -1.007 41.501 42.510 -0.004 0.000 1.987 19 c HN 0.598 nan 8.230 nan 0.000 0.492 20 E N 1.222 121.421 120.200 -0.001 0.000 2.031 20 E HA -0.171 4.178 4.350 -0.002 0.000 0.193 20 E C 1.977 178.580 176.600 0.005 0.000 0.994 20 E CA 1.272 57.679 56.400 0.011 0.000 0.800 20 E CB -0.224 29.488 29.700 0.019 0.000 0.752 20 E HN 0.609 nan 8.360 nan 0.000 0.447 21 I N 0.882 121.449 120.570 -0.004 0.000 2.151 21 I HA -0.317 3.851 4.170 -0.002 0.000 0.243 21 I C 2.403 178.457 176.117 -0.105 0.000 1.080 21 I CA 1.392 62.687 61.300 -0.009 0.000 1.339 21 I CB -0.333 37.668 38.000 0.003 0.000 1.039 21 I HN 0.050 nan 8.210 nan 0.000 0.409 22 R N 0.374 120.808 120.500 -0.109 0.000 2.276 22 R HA 0.016 4.355 4.340 -0.002 0.000 0.203 22 R C 1.740 177.882 176.300 -0.262 0.000 1.017 22 R CA 0.343 56.322 56.100 -0.201 0.000 1.010 22 R CB -0.037 30.229 30.300 -0.057 0.000 0.900 22 R HN 0.381 nan 8.270 nan 0.000 0.469 23 R N -0.189 120.242 120.500 -0.115 0.000 2.334 23 R HA 0.040 4.378 4.340 -0.002 0.000 0.220 23 R C -0.434 175.954 176.300 0.146 0.000 0.917 23 R CA 0.014 56.130 56.100 0.026 0.000 1.073 23 R CB 0.138 30.471 30.300 0.056 0.000 1.056 23 R HN 0.212 nan 8.270 nan 0.000 0.506 24 Y N -0.091 120.207 120.300 -0.003 0.000 4.177 24 Y HA -0.278 4.270 4.550 -0.002 0.000 0.227 24 Y C -0.349 175.572 175.900 0.036 0.000 1.154 24 Y CA 0.237 58.338 58.100 0.002 0.000 1.887 24 Y CB -2.478 35.899 38.460 -0.139 0.000 1.594 24 Y HN 0.238 nan 8.280 nan 0.000 0.668 25 E N 1.155 121.443 120.200 0.146 0.000 2.360 25 E HA 0.239 4.587 4.350 -0.002 0.000 0.269 25 E C 0.330 177.032 176.600 0.170 0.000 1.022 25 E CA -0.580 55.894 56.400 0.124 0.000 0.887 25 E CB 0.719 30.468 29.700 0.081 0.000 0.990 25 E HN 0.086 nan 8.360 nan 0.000 0.426 26 I N 4.492 125.161 120.570 0.165 0.000 2.471 26 I HA 0.162 4.330 4.170 -0.002 0.000 0.286 26 I C 0.247 176.470 176.117 0.176 0.000 1.079 26 I CA 0.225 61.655 61.300 0.217 0.000 1.398 26 I CB -0.288 37.804 38.000 0.155 0.000 1.403 26 I HN 0.432 nan 8.210 nan 0.000 0.530 27 I N 5.782 126.488 120.570 0.226 0.000 2.499 27 I HA 0.279 4.448 4.170 -0.002 0.000 0.288 27 I C 0.110 176.366 176.117 0.231 0.000 1.048 27 I CA -0.764 60.637 61.300 0.167 0.000 1.062 27 I CB 2.193 40.263 38.000 0.115 0.000 1.238 27 I HN 0.436 nan 8.210 nan 0.000 0.426 28 E N 3.758 124.056 120.200 0.163 0.000 2.280 28 E HA 0.761 5.110 4.350 -0.002 0.000 0.264 28 E C 0.231 176.918 176.600 0.144 0.000 1.064 28 E CA -0.210 56.288 56.400 0.163 0.000 0.900 28 E CB 1.880 31.628 29.700 0.080 0.000 1.123 28 E HN 0.871 nan 8.360 nan 0.000 0.418 29 G N 1.412 110.300 108.800 0.145 0.000 2.497 29 G HA2 -0.125 3.834 3.960 -0.002 0.000 0.686 29 G HA3 -0.125 3.834 3.960 -0.002 0.000 0.686 29 G C -2.339 172.628 174.900 0.112 0.000 1.288 29 G CA -0.409 44.752 45.100 0.103 0.000 0.899 29 G HN 0.336 nan 8.290 nan 0.000 0.608 30 P HA 0.037 nan 4.420 nan 0.000 0.222 30 P C 1.188 178.524 177.300 0.060 0.000 1.153 30 P CA 1.147 64.289 63.100 0.071 0.000 0.798 30 P CB 0.267 31.996 31.700 0.047 0.000 0.796 31 E N -0.563 119.666 120.200 0.049 0.000 2.107 31 E HA -0.024 4.325 4.350 -0.002 0.000 0.191 31 E C 2.051 178.673 176.600 0.035 0.000 0.982 31 E CA 0.914 57.335 56.400 0.034 0.000 0.809 31 E CB -0.516 29.195 29.700 0.017 0.000 0.756 31 E HN 0.217 nan 8.360 nan 0.000 0.459 32 M N 1.005 120.625 119.600 0.034 0.000 2.175 32 M HA -0.108 4.370 4.480 -0.002 0.000 0.264 32 M C 1.381 177.583 176.300 -0.163 0.000 1.063 32 M CA 1.089 56.364 55.300 -0.042 0.000 1.119 32 M CB -0.840 31.763 32.600 0.006 0.000 1.377 32 M HN -0.044 nan 8.290 nan 0.000 0.415 33 D N 0.569 121.002 120.400 0.056 0.000 2.158 33 D HA -0.172 4.467 4.640 -0.002 0.000 0.197 33 D C 2.024 178.359 176.300 0.059 0.000 0.995 33 D CA 1.274 55.351 54.000 0.129 0.000 0.846 33 D CB -0.151 40.756 40.800 0.179 0.000 0.941 33 D HN 0.387 nan 8.370 nan 0.000 0.456 34 K N -0.634 119.796 120.400 0.050 0.000 2.031 34 K HA -0.128 4.190 4.320 -0.002 0.000 0.205 34 K C 2.152 178.806 176.600 0.090 0.000 1.049 34 K CA 0.792 57.116 56.287 0.062 0.000 0.939 34 K CB -0.190 32.340 32.500 0.050 0.000 0.717 34 K HN 0.173 nan 8.250 nan 0.000 0.438 35 H N 1.243 120.287 119.070 -0.044 0.000 2.352 35 H HA -0.073 4.481 4.556 -0.003 0.000 0.299 35 H C 1.751 177.030 175.328 -0.082 0.000 1.097 35 H CA 1.556 57.569 56.048 -0.058 0.000 1.311 35 H CB 0.035 29.743 29.762 -0.090 0.000 1.377 35 H HN 0.029 nan 8.280 nan 0.000 0.504 36 I N 0.068 120.468 120.570 -0.284 0.000 2.315 36 I HA -0.200 3.969 4.170 -0.002 0.000 0.248 36 I C 2.306 178.339 176.117 -0.139 0.000 1.117 36 I CA 1.538 62.596 61.300 -0.404 0.000 1.404 36 I CB -1.473 36.134 38.000 -0.656 0.000 1.071 36 I HN 0.447 nan 8.210 nan 0.000 0.419 37 H N 0.188 119.206 119.070 -0.086 0.000 2.319 37 H HA -0.231 4.323 4.556 -0.003 0.000 0.299 37 H C 2.591 177.908 175.328 -0.018 0.000 1.092 37 H CA 2.564 58.614 56.048 0.002 0.000 1.302 37 H CB -0.086 29.694 29.762 0.028 0.000 1.373 37 H HN 0.353 nan 8.280 nan 0.000 0.497 38 c N 0.103 118.738 118.600 0.058 0.000 2.413 38 c HA -0.144 4.424 4.570 -0.002 0.000 0.276 38 c C 2.961 177.000 174.090 -0.085 0.000 1.236 38 c CA 1.635 57.970 56.329 0.010 0.000 1.735 38 c CB -1.324 41.200 42.510 0.023 0.000 2.031 38 c HN 0.671 nan 8.230 nan 0.000 0.474 39 V N -0.498 119.320 119.914 -0.161 0.000 2.453 39 V HA -0.105 4.014 4.120 -0.002 0.000 0.247 39 V C 2.241 178.343 176.094 0.013 0.000 1.048 39 V CA 1.923 64.178 62.300 -0.074 0.000 1.049 39 V CB -0.888 30.914 31.823 -0.036 0.000 0.672 39 V HN 0.458 nan 8.190 nan 0.000 0.457 40 M N -0.048 119.593 119.600 0.068 0.000 2.229 40 M HA 0.017 4.496 4.480 -0.002 0.000 0.264 40 M C 2.434 178.722 176.300 -0.020 0.000 1.063 40 M CA 1.418 56.833 55.300 0.191 0.000 1.114 40 M CB -1.154 31.606 32.600 0.266 0.000 1.387 40 M HN 0.362 nan 8.290 nan 0.000 0.420 41 R N 0.246 120.653 120.500 -0.155 0.000 2.075 41 R HA 0.014 4.353 4.340 -0.002 0.000 0.232 41 R C 2.217 178.420 176.300 -0.162 0.000 1.126 41 R CA 1.562 57.555 56.100 -0.179 0.000 0.963 41 R CB -1.121 29.063 30.300 -0.193 0.000 0.858 41 R HN 0.398 nan 8.270 nan 0.000 0.435 42 A N 0.905 123.639 122.820 -0.143 0.000 1.933 42 A HA -0.085 4.233 4.320 -0.002 0.000 0.218 42 A C 2.126 179.561 177.584 -0.248 0.000 1.175 42 A CA 1.161 53.108 52.037 -0.149 0.000 0.628 42 A CB -0.369 18.568 19.000 -0.105 0.000 0.814 42 A HN 0.220 nan 8.150 nan 0.000 0.444 43 L N -1.598 119.401 121.223 -0.373 0.000 2.607 43 L HA 0.110 4.449 4.340 -0.002 0.000 0.228 43 L C 0.188 176.544 176.870 -0.858 0.000 1.123 43 L CA 0.264 54.707 54.840 -0.662 0.000 0.890 43 L CB 0.042 41.538 42.059 -0.938 0.000 1.103 43 L HN 0.320 nan 8.230 nan 0.000 0.468 44 D N -1.309 118.784 120.400 -0.511 0.000 2.914 44 D HA -0.209 4.430 4.640 -0.002 0.000 0.226 44 D C 0.415 176.537 176.300 -0.296 0.000 1.112 44 D CA 0.533 54.314 54.000 -0.365 0.000 0.778 44 D CB -1.225 39.382 40.800 -0.322 0.000 1.095 44 D HN 0.130 nan 8.370 nan 0.000 0.436 45 F N -0.838 119.091 119.950 -0.034 0.000 2.714 45 F HA 0.222 4.748 4.527 -0.002 0.000 0.294 45 F C 1.410 177.188 175.800 -0.037 0.000 1.120 45 F CA 0.472 58.500 58.000 0.047 0.000 1.398 45 F CB 0.363 39.508 39.000 0.243 0.000 1.120 45 F HN 0.070 nan 8.300 nan 0.000 0.589 46 V N -3.916 116.027 119.914 0.048 0.000 3.040 46 V HA 0.522 4.641 4.120 -0.002 0.000 0.312 46 V C -0.504 175.510 176.094 -0.133 0.000 1.115 46 V CA -1.657 60.607 62.300 -0.060 0.000 0.998 46 V CB 1.345 33.156 31.823 -0.021 0.000 1.042 46 V HN -0.010 nan 8.190 nan 0.000 0.433 47 Y N 0.866 121.142 120.300 -0.041 0.000 2.220 47 Y HA 0.261 4.809 4.550 -0.003 0.000 0.347 47 Y C 1.938 177.850 175.900 0.019 0.000 1.311 47 Y CA 0.619 58.713 58.100 -0.009 0.000 1.593 47 Y CB 0.434 38.892 38.460 -0.003 0.000 1.419 47 Y HN 0.783 nan 8.280 nan 0.000 0.614 48 E N 0.012 120.362 120.200 0.250 0.000 2.204 48 E HA -0.177 4.172 4.350 -0.002 0.000 0.194 48 E C 1.078 177.841 176.600 0.272 0.000 0.989 48 E CA 1.210 57.737 56.400 0.211 0.000 0.824 48 E CB -0.109 29.686 29.700 0.158 0.000 0.756 48 E HN 0.647 nan 8.360 nan 0.000 0.477 49 D N -0.421 120.108 120.400 0.214 0.000 2.355 49 D HA -0.011 4.628 4.640 -0.002 0.000 0.218 49 D C 1.344 177.781 176.300 0.229 0.000 1.004 49 D CA 0.864 54.968 54.000 0.173 0.000 0.880 49 D CB 0.362 41.215 40.800 0.087 0.000 0.911 49 D HN 0.243 nan 8.370 nan 0.000 0.528 50 G N 0.594 109.554 108.800 0.267 0.000 2.179 50 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.220 50 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.220 50 G C 0.276 175.239 174.900 0.105 0.000 0.990 50 G CA -0.049 45.188 45.100 0.229 0.000 0.646 50 G HN 0.568 nan 8.290 nan 0.000 0.517 51 R N 1.253 121.806 120.500 0.088 0.000 2.484 51 R HA 0.421 4.760 4.340 -0.002 0.000 0.293 51 R C 1.229 177.432 176.300 -0.162 0.000 1.023 51 R CA 0.465 56.554 56.100 -0.019 0.000 1.037 51 R CB -0.009 30.295 30.300 0.007 0.000 0.951 51 R HN 0.434 nan 8.270 nan 0.000 0.418 52 G N 2.951 111.310 108.800 -0.734 0.000 2.353 52 G HA2 -0.109 3.849 3.960 -0.002 0.000 0.239 52 G HA3 -0.109 3.849 3.960 -0.002 0.000 0.239 52 G C -0.527 174.140 174.900 -0.388 0.000 1.295 52 G CA -0.279 44.013 45.100 -1.347 0.000 0.884 52 G HN 0.706 nan 8.290 nan 0.000 0.537 53 D N 1.577 121.886 120.400 -0.151 0.000 2.396 53 D HA 0.074 4.712 4.640 -0.002 0.000 0.225 53 D C 0.922 177.287 176.300 0.108 0.000 1.121 53 D CA -0.696 53.347 54.000 0.071 0.000 0.853 53 D CB 0.618 41.373 40.800 -0.074 0.000 1.043 53 D HN 0.410 nan 8.370 nan 0.000 0.500 54 Y N 4.329 124.596 120.300 -0.055 0.000 2.139 54 Y HA -0.304 4.244 4.550 -0.003 0.000 0.282 54 Y C 1.705 177.509 175.900 -0.159 0.000 1.179 54 Y CA 1.921 59.921 58.100 -0.167 0.000 1.161 54 Y CB 0.185 38.396 38.460 -0.415 0.000 0.970 54 Y HN 0.603 nan 8.280 nan 0.000 0.511 55 H N -0.874 118.378 119.070 0.304 0.000 2.548 55 H HA 0.057 4.612 4.556 -0.002 0.000 0.268 55 H C 1.645 177.066 175.328 0.156 0.000 0.975 55 H CA 0.912 57.102 56.048 0.237 0.000 1.195 55 H CB 0.101 29.983 29.762 0.200 0.000 1.397 55 H HN 0.387 nan 8.280 nan 0.000 0.572 56 K N 0.352 120.880 120.400 0.213 0.000 2.432 56 K HA 0.095 4.414 4.320 -0.002 0.000 0.196 56 K C 1.441 178.179 176.600 0.231 0.000 1.038 56 K CA 0.315 56.732 56.287 0.217 0.000 0.986 56 K CB 0.600 33.245 32.500 0.242 0.000 0.782 56 K HN 0.159 nan 8.250 nan 0.000 0.485 57 L N -2.184 119.107 121.223 0.114 0.000 2.806 57 L HA 0.093 4.431 4.340 -0.002 0.000 0.242 57 L C 1.742 178.555 176.870 -0.095 0.000 1.068 57 L CA -0.099 54.739 54.840 -0.004 0.000 0.923 57 L CB -0.152 41.861 42.059 -0.077 0.000 1.364 57 L HN 0.031 nan 8.230 nan 0.000 0.511 58 Y N 1.840 121.984 120.300 -0.259 0.000 2.053 58 Y HA -0.354 4.194 4.550 -0.003 0.000 0.277 58 Y C 2.199 178.033 175.900 -0.110 0.000 1.159 58 Y CA 2.302 60.231 58.100 -0.285 0.000 1.125 58 Y CB -0.016 38.234 38.460 -0.349 0.000 0.969 58 Y HN 0.185 nan 8.280 nan 0.000 0.492 59 D N -0.347 120.106 120.400 0.088 0.000 2.084 59 D HA -0.098 4.541 4.640 -0.002 0.000 0.196 59 D C -0.320 175.939 176.300 -0.069 0.000 0.985 59 D CA 1.765 55.780 54.000 0.025 0.000 0.826 59 D CB -1.765 39.123 40.800 0.147 0.000 0.978 59 D HN 0.294 nan 8.370 nan 0.000 0.456 60 P HA -0.107 nan 4.420 nan 0.000 0.216 60 P C 1.861 179.073 177.300 -0.148 0.000 1.153 60 P CA 0.843 63.911 63.100 -0.054 0.000 0.858 60 P CB -0.048 31.658 31.700 0.010 0.000 0.789 61 L N -0.850 120.218 121.223 -0.258 0.000 1.989 61 L HA -0.203 4.135 4.340 -0.002 0.000 0.211 61 L C 2.262 178.908 176.870 -0.373 0.000 1.071 61 L CA 1.597 56.149 54.840 -0.479 0.000 0.749 61 L CB -0.957 40.594 42.059 -0.846 0.000 0.890 61 L HN 0.045 nan 8.230 nan 0.000 0.431 62 N N 0.068 118.595 118.700 -0.287 0.000 2.244 62 N HA -0.101 4.638 4.740 -0.002 0.000 0.183 62 N C 1.891 177.352 175.510 -0.082 0.000 1.016 62 N CA 1.210 54.179 53.050 -0.135 0.000 0.866 62 N CB -0.015 38.308 38.487 -0.272 0.000 0.980 62 N HN 0.363 nan 8.380 nan 0.000 0.430 63 I N 0.805 121.322 120.570 -0.088 0.000 2.315 63 I HA -0.181 3.987 4.170 -0.002 0.000 0.248 63 I C 1.883 177.975 176.117 -0.042 0.000 1.117 63 I CA 0.617 61.889 61.300 -0.047 0.000 1.404 63 I CB 0.015 37.995 38.000 -0.033 0.000 1.071 63 I HN 0.031 nan 8.210 nan 0.000 0.419 64 I N 0.051 120.581 120.570 -0.066 0.000 2.333 64 I HA -0.087 4.082 4.170 -0.002 0.000 0.246 64 I C 0.999 177.094 176.117 -0.037 0.000 1.106 64 I CA 1.190 62.453 61.300 -0.061 0.000 1.411 64 I CB -0.631 37.302 38.000 -0.112 0.000 1.082 64 I HN 0.259 nan 8.210 nan 0.000 0.420 65 E N 0.889 121.081 120.200 -0.014 0.000 2.466 65 E HA 0.198 4.546 4.350 -0.002 0.000 0.308 65 E C -1.238 175.409 176.600 0.078 0.000 0.933 65 E CA -0.522 55.897 56.400 0.032 0.000 0.800 65 E CB 1.169 30.892 29.700 0.038 0.000 1.434 65 E HN -0.044 nan 8.360 nan 0.000 0.389 66 L N 4.072 125.301 121.223 0.011 0.000 2.513 66 L HA 0.341 4.680 4.340 -0.002 0.000 0.272 66 L C -0.984 175.843 176.870 -0.073 0.000 1.187 66 L CA 1.120 55.952 54.840 -0.014 0.000 0.895 66 L CB 0.649 42.695 42.059 -0.022 0.000 1.147 66 L HN 0.544 nan 8.230 nan 0.000 0.483 67 D N 3.084 123.399 120.400 -0.142 0.000 2.614 67 D HA 0.084 4.723 4.640 -0.002 0.000 0.203 67 D C 0.296 176.433 176.300 -0.272 0.000 1.312 67 D CA -0.293 53.525 54.000 -0.303 0.000 0.889 67 D CB 1.211 41.627 40.800 -0.640 0.000 1.615 67 D HN 0.674 nan 8.370 nan 0.000 0.567 68 K N 2.472 122.787 120.400 -0.142 0.000 2.360 68 K HA -0.046 4.272 4.320 -0.002 0.000 0.201 68 K C 1.137 177.699 176.600 -0.064 0.000 1.046 68 K CA 0.622 56.877 56.287 -0.053 0.000 0.945 68 K CB 0.281 32.772 32.500 -0.015 0.000 0.750 68 K HN 0.215 nan 8.250 nan 0.000 0.464 69 R N 0.065 120.463 120.500 -0.170 0.000 2.189 69 R HA -0.028 4.311 4.340 -0.002 0.000 0.218 69 R C 1.914 178.163 176.300 -0.085 0.000 1.074 69 R CA 0.861 56.880 56.100 -0.135 0.000 0.991 69 R CB -0.284 29.914 30.300 -0.171 0.000 0.883 69 R HN 0.385 nan 8.270 nan 0.000 0.457 70 H N 0.755 119.788 119.070 -0.062 0.000 2.321 70 H HA -0.150 4.405 4.556 -0.002 0.000 0.300 70 H C 1.716 177.030 175.328 -0.023 0.000 1.087 70 H CA 1.760 57.749 56.048 -0.098 0.000 1.319 70 H CB -0.498 29.149 29.762 -0.192 0.000 1.379 70 H HN 0.260 nan 8.280 nan 0.000 0.501 71 D N 0.708 121.240 120.400 0.219 0.000 2.103 71 D HA -0.143 4.496 4.640 -0.002 0.000 0.190 71 D C 2.284 178.726 176.300 0.238 0.000 0.997 71 D CA 1.792 55.993 54.000 0.336 0.000 0.833 71 D CB -0.282 40.758 40.800 0.399 0.000 0.961 71 D HN 0.094 nan 8.370 nan 0.000 0.447 72 V N 0.641 120.639 119.914 0.139 0.000 2.332 72 V HA -0.243 3.875 4.120 -0.002 0.000 0.248 72 V C 2.263 178.401 176.094 0.073 0.000 1.055 72 V CA 1.992 64.346 62.300 0.090 0.000 1.038 72 V CB -0.742 31.105 31.823 0.041 0.000 0.651 72 V HN 0.301 nan 8.190 nan 0.000 0.450 73 N N 0.053 118.781 118.700 0.048 0.000 2.171 73 N HA -0.036 4.703 4.740 -0.002 0.000 0.184 73 N C 1.830 177.348 175.510 0.014 0.000 1.021 73 N CA 1.152 54.205 53.050 0.004 0.000 0.854 73 N CB -0.388 38.080 38.487 -0.031 0.000 0.994 73 N HN 0.381 nan 8.380 nan 0.000 0.426 74 L N 1.495 122.748 121.223 0.049 0.000 2.012 74 L HA -0.166 4.172 4.340 -0.002 0.000 0.210 74 L C 2.270 179.280 176.870 0.233 0.000 1.073 74 L CA 1.223 56.132 54.840 0.116 0.000 0.748 74 L CB -0.321 41.745 42.059 0.013 0.000 0.891 74 L HN 0.121 nan 8.230 nan 0.000 0.431 75 E N 0.083 120.425 120.200 0.237 0.000 2.077 75 E HA -0.260 4.089 4.350 -0.002 0.000 0.193 75 E C 2.070 178.742 176.600 0.120 0.000 0.989 75 E CA 1.076 57.584 56.400 0.179 0.000 0.800 75 E CB -0.193 29.585 29.700 0.131 0.000 0.746 75 E HN 0.417 nan 8.360 nan 0.000 0.452 76 K N 0.618 121.073 120.400 0.091 0.000 2.026 76 K HA -0.132 4.187 4.320 -0.002 0.000 0.208 76 K C 2.138 178.782 176.600 0.075 0.000 1.048 76 K CA 1.618 57.940 56.287 0.058 0.000 0.929 76 K CB -0.080 32.435 32.500 0.025 0.000 0.713 76 K HN 0.129 nan 8.250 nan 0.000 0.439 77 c N 0.358 119.014 118.600 0.093 0.000 2.485 77 c HA 0.124 4.692 4.570 -0.002 0.000 0.278 77 c C 2.507 176.793 174.090 0.326 0.000 1.356 77 c CA -0.100 56.301 56.329 0.120 0.000 1.747 77 c CB -0.587 41.874 42.510 -0.082 0.000 2.001 77 c HN 0.470 nan 8.230 nan 0.000 0.501 78 I N 1.583 122.357 120.570 0.340 0.000 2.179 78 I HA -0.112 4.056 4.170 -0.002 0.000 0.242 78 I C 2.786 178.976 176.117 0.123 0.000 1.088 78 I CA 1.855 63.282 61.300 0.212 0.000 1.357 78 I CB -0.996 37.093 38.000 0.149 0.000 1.051 78 I HN 0.422 nan 8.210 nan 0.000 0.409 79 G N 0.258 109.119 108.800 0.102 0.000 2.469 79 G HA2 -0.267 3.691 3.960 -0.002 0.000 0.219 79 G HA3 -0.267 3.691 3.960 -0.002 0.000 0.219 79 G C 1.555 176.494 174.900 0.065 0.000 1.150 79 G CA 0.848 45.987 45.100 0.064 0.000 0.763 79 G HN 0.424 nan 8.290 nan 0.000 0.561 80 E N -0.464 119.785 120.200 0.083 0.000 2.072 80 E HA -0.122 4.226 4.350 -0.002 0.000 0.191 80 E C 2.801 179.454 176.600 0.088 0.000 0.985 80 E CA 1.273 57.717 56.400 0.073 0.000 0.801 80 E CB -0.215 29.524 29.700 0.065 0.000 0.750 80 E HN 0.641 nan 8.360 nan 0.000 0.452 81 C N -0.555 118.824 119.300 0.131 0.000 2.450 81 C HA 0.040 4.499 4.460 -0.002 0.000 0.279 81 C C 2.526 177.566 174.990 0.085 0.000 1.335 81 C CA -0.148 58.951 59.018 0.135 0.000 1.749 81 C CB -0.894 26.967 27.740 0.203 0.000 1.963 81 C HN 0.081 nan 8.230 nan 0.000 0.501 82 V N 1.322 121.272 119.914 0.061 0.000 2.720 82 V HA -0.220 3.899 4.120 -0.002 0.000 0.256 82 V C 2.740 178.853 176.094 0.032 0.000 1.082 82 V CA 2.219 64.540 62.300 0.034 0.000 1.101 82 V CB -0.931 30.902 31.823 0.017 0.000 0.693 82 V HN 0.675 nan 8.190 nan 0.000 0.479 83 Q N -0.335 119.487 119.800 0.038 0.000 2.432 83 Q HA 0.061 4.400 4.340 -0.002 0.000 0.205 83 Q C 0.658 176.678 176.000 0.033 0.000 0.945 83 Q CA 0.316 56.137 55.803 0.031 0.000 0.924 83 Q CB 0.452 29.207 28.738 0.029 0.000 1.016 83 Q HN 0.714 nan 8.270 nan 0.000 0.503 84 V N -1.354 118.587 119.914 0.045 0.000 2.716 84 V HA 0.480 4.599 4.120 -0.002 0.000 0.304 84 V C -2.436 173.686 176.094 0.047 0.000 1.053 84 V CA -2.775 59.553 62.300 0.047 0.000 0.984 84 V CB 0.884 32.743 31.823 0.061 0.000 1.021 84 V HN -0.070 nan 8.190 nan 0.000 0.467 85 P HA -0.033 nan 4.420 nan 0.000 0.266 85 P C 0.827 178.157 177.300 0.049 0.000 1.186 85 P CA 0.554 63.676 63.100 0.038 0.000 0.767 85 P CB 0.557 32.277 31.700 0.033 0.000 0.820 86 T N 0.907 115.485 114.554 0.040 0.000 2.867 86 T HA -0.127 4.221 4.350 -0.002 0.000 0.268 86 T C 1.845 176.569 174.700 0.040 0.000 1.057 86 T CA 1.873 64.002 62.100 0.049 0.000 1.136 86 T CB -0.781 68.105 68.868 0.031 0.000 0.874 86 T HN 0.592 nan 8.240 nan 0.000 0.466 87 S N 0.042 115.754 115.700 0.020 0.000 2.520 87 S HA -0.120 4.349 4.470 -0.002 0.000 0.249 87 S C 1.443 176.078 174.600 0.057 0.000 0.983 87 S CA 1.741 59.946 58.200 0.008 0.000 0.958 87 S CB -0.335 62.873 63.200 0.014 0.000 0.750 87 S HN 0.816 nan 8.310 nan 0.000 0.527 88 E N -0.764 119.495 120.200 0.099 0.000 2.703 88 E HA 0.213 4.561 4.350 -0.002 0.000 0.214 88 E C 1.531 178.237 176.600 0.178 0.000 0.944 88 E CA -0.296 56.190 56.400 0.142 0.000 1.299 88 E CB 0.197 29.959 29.700 0.103 0.000 1.189 88 E HN 0.491 nan 8.360 nan 0.000 0.597 89 R N 0.178 120.787 120.500 0.183 0.000 2.112 89 R HA 0.182 4.521 4.340 -0.002 0.000 0.216 89 R C 2.050 178.501 176.300 0.251 0.000 1.080 89 R CA 1.333 57.544 56.100 0.184 0.000 0.996 89 R CB 0.032 30.418 30.300 0.143 0.000 0.902 89 R HN 0.121 nan 8.270 nan 0.000 0.449 90 A N 0.143 123.141 122.820 0.296 0.000 1.877 90 A HA -0.234 4.085 4.320 -0.002 0.000 0.216 90 A C 1.999 179.821 177.584 0.396 0.000 1.186 90 A CA 1.725 53.954 52.037 0.319 0.000 0.620 90 A CB -0.955 18.196 19.000 0.252 0.000 0.822 90 A HN 0.612 nan 8.150 nan 0.000 0.443 91 H N -1.076 118.120 119.070 0.210 0.000 2.389 91 H HA -0.050 4.505 4.556 -0.002 0.000 0.299 91 H C 2.007 177.481 175.328 0.244 0.000 1.081 91 H CA 1.156 57.312 56.048 0.181 0.000 1.345 91 H CB 0.210 30.041 29.762 0.115 0.000 1.393 91 H HN 0.249 nan 8.280 nan 0.000 0.520 92 V N 0.828 120.881 119.914 0.232 0.000 2.295 92 V HA -0.254 3.865 4.120 -0.002 0.000 0.246 92 V C 2.225 178.432 176.094 0.190 0.000 1.049 92 V CA 1.820 64.200 62.300 0.132 0.000 1.024 92 V CB -0.798 31.093 31.823 0.114 0.000 0.648 92 V HN 0.379 nan 8.190 nan 0.000 0.447 93 F N 0.391 120.409 119.950 0.114 0.000 2.065 93 F HA -0.300 4.225 4.527 -0.002 0.000 0.298 93 F C 2.353 178.184 175.800 0.051 0.000 1.112 93 F CA 2.181 60.222 58.000 0.069 0.000 1.212 93 F CB -0.797 38.254 39.000 0.086 0.000 0.975 93 F HN 0.286 nan 8.300 nan 0.000 0.476 94 Y N 1.068 121.358 120.300 -0.018 0.000 2.097 94 Y HA -0.269 4.280 4.550 -0.002 0.000 0.282 94 Y C 2.466 178.330 175.900 -0.060 0.000 1.152 94 Y CA 2.459 60.529 58.100 -0.050 0.000 1.136 94 Y CB -0.529 38.101 38.460 0.283 0.000 0.975 94 Y HN 0.039 nan 8.280 nan 0.000 0.498 95 K N -0.576 119.943 120.400 0.197 0.000 2.026 95 K HA -0.241 4.078 4.320 -0.002 0.000 0.208 95 K C 2.447 178.981 176.600 -0.109 0.000 1.048 95 K CA 1.412 57.716 56.287 0.029 0.000 0.929 95 K CB -0.821 31.690 32.500 0.018 0.000 0.713 95 K HN 0.490 nan 8.250 nan 0.000 0.439 96 c N 1.368 119.894 118.600 -0.123 0.000 2.413 96 c HA -0.107 4.462 4.570 -0.002 0.000 0.276 96 c C 2.490 176.418 174.090 -0.270 0.000 1.236 96 c CA 0.691 56.924 56.329 -0.159 0.000 1.735 96 c CB -0.968 41.473 42.510 -0.114 0.000 2.031 96 c HN 0.431 nan 8.230 nan 0.000 0.474 97 L N 0.210 121.147 121.223 -0.478 0.000 2.012 97 L HA -0.166 4.173 4.340 -0.002 0.000 0.210 97 L C 2.606 179.250 176.870 -0.377 0.000 1.073 97 L CA 1.675 56.164 54.840 -0.585 0.000 0.748 97 L CB -0.474 40.907 42.059 -1.130 0.000 0.891 97 L HN 0.436 nan 8.230 nan 0.000 0.431 98 L N -0.712 120.312 121.223 -0.331 0.000 2.201 98 L HA -0.212 4.126 4.340 -0.002 0.000 0.212 98 L C 2.348 179.121 176.870 -0.162 0.000 1.105 98 L CA 1.216 55.920 54.840 -0.227 0.000 0.775 98 L CB -0.312 41.589 42.059 -0.263 0.000 0.913 98 L HN 0.193 nan 8.230 nan 0.000 0.440 99 K N -0.412 119.900 120.400 -0.146 0.000 2.365 99 K HA 0.011 4.329 4.320 -0.002 0.000 0.197 99 K C 1.151 177.694 176.600 -0.095 0.000 1.042 99 K CA 0.311 56.538 56.287 -0.100 0.000 0.987 99 K CB 0.130 32.583 32.500 -0.079 0.000 0.779 99 K HN 0.325 nan 8.250 nan 0.000 0.484 100 S N 0.083 115.712 115.700 -0.119 0.000 2.645 100 S HA 0.008 4.477 4.470 -0.002 0.000 0.266 100 S C 1.493 176.041 174.600 -0.088 0.000 1.258 100 S CA -0.165 57.975 58.200 -0.099 0.000 0.990 100 S CB 1.221 64.352 63.200 -0.116 0.000 0.967 100 S HN 0.264 nan 8.310 nan 0.000 0.556 101 T N -1.970 112.541 114.554 -0.071 0.000 2.897 101 T HA -0.107 4.242 4.350 -0.002 0.000 0.271 101 T C 1.535 176.207 174.700 -0.045 0.000 1.084 101 T CA 1.752 63.813 62.100 -0.065 0.000 1.123 101 T CB -1.309 67.515 68.868 -0.074 0.000 0.865 101 T HN 0.645 nan 8.240 nan 0.000 0.496 102 T N 1.119 115.658 114.554 -0.025 0.000 3.072 102 T HA 0.181 4.529 4.350 -0.002 0.000 0.266 102 T C 2.199 176.873 174.700 -0.043 0.000 1.127 102 T CA 0.692 62.822 62.100 0.050 0.000 1.107 102 T CB -0.798 68.111 68.868 0.067 0.000 0.910 102 T HN 0.642 nan 8.240 nan 0.000 0.513 103 G N 2.914 111.658 108.800 -0.093 0.000 2.529 103 G HA2 -0.343 3.616 3.960 -0.002 0.000 0.219 103 G HA3 -0.343 3.616 3.960 -0.002 0.000 0.219 103 G C 1.598 176.411 174.900 -0.145 0.000 1.177 103 G CA 1.165 46.194 45.100 -0.117 0.000 0.773 103 G HN 0.631 nan 8.290 nan 0.000 0.573 104 R N -0.585 119.832 120.500 -0.139 0.000 2.120 104 R HA 0.014 4.352 4.340 -0.002 0.000 0.234 104 R C 2.197 178.366 176.300 -0.219 0.000 1.123 104 R CA 1.849 57.840 56.100 -0.181 0.000 0.975 104 R CB -0.978 29.244 30.300 -0.130 0.000 0.866 104 R HN 0.256 nan 8.270 nan 0.000 0.446 105 T N 0.914 115.376 114.554 -0.153 0.000 2.937 105 T HA -0.050 4.299 4.350 -0.002 0.000 0.260 105 T C 1.225 175.797 174.700 -0.214 0.000 1.051 105 T CA 0.832 62.817 62.100 -0.192 0.000 1.141 105 T CB -0.291 68.501 68.868 -0.127 0.000 0.879 105 T HN 0.223 nan 8.240 nan 0.000 0.459 106 F N 2.768 122.514 119.950 -0.340 0.000 2.120 106 F HA -0.119 4.407 4.527 -0.002 0.000 0.300 106 F C 1.973 177.580 175.800 -0.322 0.000 1.095 106 F CA 1.265 59.051 58.000 -0.357 0.000 1.249 106 F CB -0.315 38.448 39.000 -0.395 0.000 0.995 106 F HN -0.008 nan 8.300 nan 0.000 0.480 107 K N 0.214 120.201 120.400 -0.688 0.000 2.097 107 K HA -0.173 4.145 4.320 -0.002 0.000 0.206 107 K C 2.054 178.424 176.600 -0.384 0.000 1.049 107 K CA 1.672 57.427 56.287 -0.887 0.000 0.933 107 K CB -0.184 31.735 32.500 -0.968 0.000 0.717 107 K HN 0.329 nan 8.250 nan 0.000 0.442 108 K N 0.531 120.704 120.400 -0.377 0.000 2.057 108 K HA -0.088 4.231 4.320 -0.002 0.000 0.206 108 K C 2.095 178.638 176.600 -0.096 0.000 1.050 108 K CA 1.136 57.222 56.287 -0.335 0.000 0.935 108 K CB -0.128 31.942 32.500 -0.717 0.000 0.715 108 K HN -0.075 nan 8.250 nan 0.000 0.439 109 V N 1.113 120.946 119.914 -0.136 0.000 2.427 109 V HA -0.224 3.894 4.120 -0.002 0.000 0.248 109 V C 1.928 178.099 176.094 0.128 0.000 1.051 109 V CA 1.576 63.860 62.300 -0.026 0.000 1.048 109 V CB -0.448 31.345 31.823 -0.050 0.000 0.666 109 V HN 0.234 nan 8.190 nan 0.000 0.456 110 F N 1.088 120.960 119.950 -0.129 0.000 2.113 110 F HA -0.189 4.336 4.527 -0.002 0.000 0.297 110 F C 2.278 178.172 175.800 0.157 0.000 1.103 110 F CA 1.934 59.977 58.000 0.071 0.000 1.248 110 F CB -0.080 38.780 39.000 -0.234 0.000 0.999 110 F HN 0.194 nan 8.300 nan 0.000 0.475 111 D N 0.717 121.421 120.400 0.507 0.000 2.097 111 D HA -0.186 4.453 4.640 -0.002 0.000 0.195 111 D C 2.365 178.908 176.300 0.405 0.000 0.989 111 D CA 1.516 55.813 54.000 0.496 0.000 0.827 111 D CB -0.581 40.574 40.800 0.591 0.000 0.966 111 D HN 0.311 nan 8.370 nan 0.000 0.456 112 L N -0.176 121.183 121.223 0.227 0.000 2.042 112 L HA -0.196 4.143 4.340 -0.002 0.000 0.210 112 L C 2.370 179.243 176.870 0.006 0.000 1.076 112 L CA 0.869 55.685 54.840 -0.040 0.000 0.749 112 L CB -0.316 41.608 42.059 -0.225 0.000 0.893 112 L HN 0.062 nan 8.230 nan 0.000 0.432 113 M N -0.063 119.548 119.600 0.019 0.000 2.117 113 M HA -0.212 4.267 4.480 -0.002 0.000 0.262 113 M C 2.129 178.355 176.300 -0.122 0.000 1.065 113 M CA 1.696 56.954 55.300 -0.069 0.000 1.114 113 M CB -0.433 32.096 32.600 -0.118 0.000 1.361 113 M HN 0.206 nan 8.290 nan 0.000 0.408 114 E N -0.290 119.843 120.200 -0.112 0.000 2.058 114 E HA -0.209 4.140 4.350 -0.002 0.000 0.194 114 E C 1.863 178.402 176.600 -0.101 0.000 0.997 114 E CA 1.573 57.905 56.400 -0.113 0.000 0.801 114 E CB -0.222 29.460 29.700 -0.030 0.000 0.746 114 E HN 0.576 nan 8.360 nan 0.000 0.450 115 L N 0.142 121.330 121.223 -0.058 0.000 2.240 115 L HA -0.070 4.269 4.340 -0.002 0.000 0.211 115 L C 2.491 179.350 176.870 -0.019 0.000 1.106 115 L CA 0.779 55.569 54.840 -0.083 0.000 0.793 115 L CB -0.286 41.786 42.059 0.022 0.000 0.927 115 L HN 0.096 nan 8.230 nan 0.000 0.446 116 K N 0.482 120.875 120.400 -0.012 0.000 2.057 116 K HA -0.146 4.172 4.320 -0.002 0.000 0.206 116 K C 2.088 178.669 176.600 -0.032 0.000 1.050 116 K CA 1.137 57.411 56.287 -0.021 0.000 0.935 116 K CB 0.046 32.523 32.500 -0.038 0.000 0.715 116 K HN 0.225 nan 8.250 nan 0.000 0.439 117 K N 0.254 120.620 120.400 -0.056 0.000 2.148 117 K HA -0.037 4.282 4.320 -0.002 0.000 0.204 117 K C 1.842 178.425 176.600 -0.029 0.000 1.050 117 K CA 1.015 57.268 56.287 -0.057 0.000 0.942 117 K CB 0.060 32.503 32.500 -0.094 0.000 0.724 117 K HN 0.079 nan 8.250 nan 0.000 0.446 118 A N 0.396 123.203 122.820 -0.022 0.000 2.238 118 A HA 0.160 4.478 4.320 -0.002 0.000 0.208 118 A C 1.339 178.940 177.584 0.029 0.000 1.177 118 A CA 0.798 52.845 52.037 0.016 0.000 0.804 118 A CB -0.370 18.650 19.000 0.033 0.000 0.823 118 A HN 0.405 nan 8.150 nan 0.000 0.482 119 G N -0.375 108.433 108.800 0.013 0.000 2.153 119 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.252 119 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.252 119 G C 0.906 175.826 174.900 0.033 0.000 0.994 119 G CA 0.717 45.830 45.100 0.022 0.000 0.698 119 G HN 0.431 nan 8.290 nan 0.000 0.521 120 K N -0.629 119.791 120.400 0.033 0.000 2.305 120 K HA 0.280 4.598 4.320 -0.002 0.000 0.199 120 K C 1.238 177.866 176.600 0.047 0.000 1.047 120 K CA 1.406 57.719 56.287 0.044 0.000 0.976 120 K CB 0.388 32.907 32.500 0.033 0.000 0.765 120 K HN 1.140 nan 8.250 nan 0.000 0.474 121 V N -1.124 118.819 119.914 0.048 0.000 3.114 121 V HA 0.507 4.626 4.120 -0.002 0.000 0.308 121 V C -2.901 173.203 176.094 0.016 0.000 1.168 121 V CA -2.622 59.706 62.300 0.047 0.000 1.015 121 V CB 2.229 34.115 31.823 0.105 0.000 1.050 121 V HN -0.164 nan 8.190 nan 0.000 0.433 122 P HA 0.207 nan 4.420 nan 0.000 0.272 122 P C 0.241 177.555 177.300 0.024 0.000 1.230 122 P CA -0.019 63.104 63.100 0.039 0.000 0.788 122 P CB 0.729 32.484 31.700 0.091 0.000 0.949 123 Q N 0.749 120.606 119.800 0.096 0.000 2.234 123 Q HA -0.166 4.173 4.340 -0.002 0.000 0.206 123 Q C 1.643 177.692 176.000 0.082 0.000 0.980 123 Q CA 1.578 57.421 55.803 0.067 0.000 0.869 123 Q CB -0.611 28.164 28.738 0.062 0.000 0.912 123 Q HN 0.690 nan 8.270 nan 0.000 0.436 124 H N -1.021 118.034 119.070 -0.025 0.000 2.526 124 H HA 0.181 4.736 4.556 -0.002 0.000 0.274 124 H C 0.140 175.442 175.328 -0.043 0.000 0.999 124 H CA -0.345 55.686 56.048 -0.028 0.000 1.157 124 H CB -0.093 29.659 29.762 -0.017 0.000 1.407 124 H HN -0.016 nan 8.280 nan 0.000 0.568 125 Q N 2.482 122.054 119.800 -0.381 0.000 2.308 125 Q HA -0.003 4.336 4.340 -0.002 0.000 0.313 125 Q C -0.266 175.568 176.000 -0.276 0.000 1.075 125 Q CA 0.374 55.960 55.803 -0.362 0.000 0.995 125 Q CB 0.422 28.999 28.738 -0.269 0.000 1.107 125 Q HN 0.462 nan 8.270 nan 0.000 0.380 126 R N 2.949 123.311 120.500 -0.230 0.000 2.607 126 R HA 0.226 4.565 4.340 -0.002 0.000 0.261 126 R C -0.736 175.448 176.300 -0.193 0.000 1.051 126 R CA -0.901 55.105 56.100 -0.157 0.000 1.110 126 R CB 0.626 30.885 30.300 -0.067 0.000 1.158 126 R HN 0.654 nan 8.270 nan 0.000 0.543 127 Y N 2.131 122.302 120.300 -0.215 0.000 2.594 127 Y HA 0.034 4.583 4.550 -0.002 0.000 0.344 127 Y C 0.017 175.915 175.900 -0.003 0.000 1.185 127 Y CA 0.124 58.135 58.100 -0.149 0.000 1.565 127 Y CB -0.239 38.160 38.460 -0.102 0.000 1.415 127 Y HN 0.525 nan 8.280 nan 0.000 0.488 128 T N -0.438 114.050 114.554 -0.110 0.000 2.938 128 T HA 0.634 4.983 4.350 -0.002 0.000 0.285 128 T C 1.320 175.976 174.700 -0.074 0.000 1.028 128 T CA -0.393 61.684 62.100 -0.038 0.000 1.005 128 T CB 1.484 70.341 68.868 -0.017 0.000 1.157 128 T HN 0.429 nan 8.240 nan 0.000 0.550 129 A N 0.013 122.815 122.820 -0.030 0.000 1.883 129 A HA -0.124 4.195 4.320 -0.002 0.000 0.217 129 A C 2.236 179.790 177.584 -0.051 0.000 1.186 129 A CA 2.083 54.099 52.037 -0.035 0.000 0.624 129 A CB -1.256 17.738 19.000 -0.011 0.000 0.822 129 A HN 1.021 nan 8.150 nan 0.000 0.444 130 E N -1.388 118.794 120.200 -0.030 0.000 2.085 130 E HA -0.227 4.121 4.350 -0.002 0.000 0.194 130 E C 1.809 178.378 176.600 -0.051 0.000 0.994 130 E CA 1.453 57.835 56.400 -0.030 0.000 0.801 130 E CB -0.269 29.427 29.700 -0.007 0.000 0.743 130 E HN 0.595 nan 8.360 nan 0.000 0.453 131 F N 1.020 120.857 119.950 -0.189 0.000 2.126 131 F HA -0.212 4.313 4.527 -0.003 0.000 0.299 131 F C 2.121 177.764 175.800 -0.263 0.000 1.096 131 F CA 1.264 59.119 58.000 -0.241 0.000 1.255 131 F CB -0.371 38.422 39.000 -0.345 0.000 0.997 131 F HN -0.128 nan 8.300 nan 0.000 0.479 132 V N 0.182 119.902 119.914 -0.324 0.000 2.332 132 V HA -0.347 3.771 4.120 -0.002 0.000 0.248 132 V C 2.357 178.305 176.094 -0.243 0.000 1.055 132 V CA 2.234 64.354 62.300 -0.299 0.000 1.038 132 V CB -0.864 30.869 31.823 -0.150 0.000 0.651 132 V HN 0.373 nan 8.190 nan 0.000 0.450 133 Q N -0.011 119.681 119.800 -0.181 0.000 2.079 133 Q HA -0.102 4.236 4.340 -0.002 0.000 0.200 133 Q C 1.948 177.854 176.000 -0.156 0.000 0.974 133 Q CA 1.756 57.482 55.803 -0.127 0.000 0.840 133 Q CB -0.419 28.270 28.738 -0.080 0.000 0.898 133 Q HN 0.648 nan 8.270 nan 0.000 0.430 134 I N -0.249 120.185 120.570 -0.227 0.000 2.163 134 I HA -0.302 3.867 4.170 -0.002 0.000 0.243 134 I C 2.199 178.162 176.117 -0.256 0.000 1.085 134 I CA 1.379 62.543 61.300 -0.227 0.000 1.347 134 I CB -0.246 37.599 38.000 -0.257 0.000 1.044 134 I HN 0.342 nan 8.210 nan 0.000 0.408 135 M N 0.801 120.122 119.600 -0.464 0.000 2.175 135 M HA -0.169 4.310 4.480 -0.002 0.000 0.264 135 M C 2.051 178.304 176.300 -0.078 0.000 1.063 135 M CA 1.843 56.952 55.300 -0.318 0.000 1.119 135 M CB -0.315 32.023 32.600 -0.437 0.000 1.377 135 M HN -0.087 nan 8.290 nan 0.000 0.415 136 K N -0.029 120.313 120.400 -0.096 0.000 2.032 136 K HA -0.172 4.147 4.320 -0.002 0.000 0.209 136 K C 1.575 178.169 176.600 -0.009 0.000 1.048 136 K CA 1.729 57.996 56.287 -0.034 0.000 0.927 136 K CB -0.266 32.208 32.500 -0.043 0.000 0.712 136 K HN 0.360 nan 8.250 nan 0.000 0.441 137 D N -0.495 119.894 120.400 -0.017 0.000 2.178 137 D HA -0.169 4.470 4.640 -0.002 0.000 0.202 137 D C 1.641 177.953 176.300 0.020 0.000 0.974 137 D CA 0.934 54.931 54.000 -0.005 0.000 0.841 137 D CB -0.195 40.598 40.800 -0.012 0.000 0.953 137 D HN 0.220 nan 8.370 nan 0.000 0.478 138 Y N 1.645 121.900 120.300 -0.075 0.000 2.200 138 Y HA -0.182 4.366 4.550 -0.002 0.000 0.290 138 Y C 1.738 177.617 175.900 -0.035 0.000 1.137 138 Y CA 1.536 59.603 58.100 -0.054 0.000 1.163 138 Y CB 0.112 38.532 38.460 -0.067 0.000 0.988 138 Y HN -0.167 nan 8.280 nan 0.000 0.518 139 D N 0.005 120.476 120.400 0.118 0.000 2.183 139 D HA -0.159 4.480 4.640 -0.002 0.000 0.203 139 D C 2.022 178.305 176.300 -0.027 0.000 0.969 139 D CA 1.092 55.122 54.000 0.050 0.000 0.842 139 D CB -0.254 40.589 40.800 0.071 0.000 0.957 139 D HN 0.359 nan 8.370 nan 0.000 0.484 140 K N 0.831 121.215 120.400 -0.028 0.000 2.063 140 K HA -0.111 4.207 4.320 -0.002 0.000 0.208 140 K C 1.848 178.408 176.600 -0.067 0.000 1.048 140 K CA 1.324 57.587 56.287 -0.039 0.000 0.928 140 K CB -0.016 32.466 32.500 -0.030 0.000 0.713 140 K HN 0.004 nan 8.250 nan 0.000 0.442 141 A N 0.649 123.404 122.820 -0.108 0.000 2.168 141 A HA -0.005 4.314 4.320 -0.002 0.000 0.215 141 A C 1.707 179.207 177.584 -0.141 0.000 1.152 141 A CA 0.757 52.715 52.037 -0.131 0.000 0.716 141 A CB -0.195 18.697 19.000 -0.180 0.000 0.794 141 A HN 0.330 nan 8.150 nan 0.000 0.465 142 L N -1.400 119.737 121.223 -0.143 0.000 2.628 142 L HA 0.111 4.449 4.340 -0.002 0.000 0.229 142 L C 0.814 177.647 176.870 -0.063 0.000 1.137 142 L CA 0.240 55.014 54.840 -0.110 0.000 0.909 142 L CB -0.151 41.845 42.059 -0.104 0.000 1.137 142 L HN 0.508 nan 8.230 nan 0.000 0.470 143 N N -1.354 117.313 118.700 -0.055 0.000 2.829 143 N HA -0.169 4.570 4.740 -0.002 0.000 0.250 143 N C -0.486 175.009 175.510 -0.025 0.000 1.090 143 N CA 0.567 53.595 53.050 -0.036 0.000 0.781 143 N CB -1.411 37.056 38.487 -0.033 0.000 1.124 143 N HN 0.266 nan 8.380 nan 0.000 0.559 144 c N 0.000 118.587 118.600 -0.022 0.000 2.653 144 c HA 0.000 4.569 4.570 -0.002 0.000 0.325 144 c CA 0.000 56.324 56.329 -0.008 0.000 1.963 144 c CB 0.000 42.510 42.510 0.001 0.000 2.134 144 c HN 0.000 nan 8.230 nan 0.000 0.568