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 3fhk_1_E DATA FIRST_RESID -2 DATA SEQUENCE SNAMSMAYEE YMRQLVVPMR RELTGAGFEE LTTAEEVENF MEKAEGTTLV DATA SEQUENCE VVNSVCGCAA GLARPAATQA VLQNDKTPDN TVTVFAGQDK EATAKMREYF DATA SEQUENCE TGAAPSSPSM ALLKGKEVVH FIPRHEIEGH DMEEIMKNLT AAFDAHC 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.606 174.600 0.010 0.000 1.055 -2 S CA 0.000 58.207 58.200 0.012 0.000 1.107 -2 S CB 0.000 63.209 63.200 0.014 0.000 0.593 -1 N N 0.953 119.660 118.700 0.012 0.000 2.966 -1 N HA 0.815 5.557 4.740 0.003 0.000 0.314 -1 N C 1.057 176.577 175.510 0.016 0.000 1.397 -1 N CA -0.487 52.569 53.050 0.010 0.000 0.776 -1 N CB -0.121 38.368 38.487 0.004 0.000 1.576 -1 N HN 0.474 nan 8.380 nan 0.000 0.592 0 A N -0.408 122.420 122.820 0.013 0.000 1.908 0 A HA -0.158 4.164 4.320 0.003 0.000 0.218 0 A C 1.925 179.524 177.584 0.025 0.000 1.181 0 A CA 1.662 53.709 52.037 0.016 0.000 0.627 0 A CB -0.804 18.201 19.000 0.009 0.000 0.818 0 A HN 0.613 nan 8.150 nan 0.000 0.445 1 M N 0.833 120.445 119.600 0.021 0.000 2.086 1 M HA -0.117 4.364 4.480 0.003 0.000 0.261 1 M C 2.514 178.853 176.300 0.066 0.000 1.067 1 M CA 2.227 57.544 55.300 0.030 0.000 1.116 1 M CB -1.179 31.423 32.600 0.004 0.000 1.348 1 M HN 0.653 nan 8.290 nan 0.000 0.407 2 S N -0.361 115.369 115.700 0.050 0.000 2.368 2 S HA -0.161 4.310 4.470 0.003 0.000 0.224 2 S C 2.014 176.680 174.600 0.110 0.000 1.029 2 S CA 1.451 59.697 58.200 0.076 0.000 0.988 2 S CB -0.597 62.626 63.200 0.038 0.000 0.838 2 S HN 0.502 nan 8.310 nan 0.000 0.462 3 M N 1.867 121.509 119.600 0.071 0.000 2.086 3 M HA 0.027 4.508 4.480 0.003 0.000 0.261 3 M C 2.778 179.120 176.300 0.070 0.000 1.067 3 M CA 1.693 57.029 55.300 0.059 0.000 1.116 3 M CB -0.729 31.893 32.600 0.036 0.000 1.348 3 M HN 0.534 nan 8.290 nan 0.000 0.407 4 A N -0.771 122.093 122.820 0.073 0.000 1.930 4 A HA -0.205 4.117 4.320 0.003 0.000 0.217 4 A C 2.029 179.674 177.584 0.101 0.000 1.175 4 A CA 1.394 53.471 52.037 0.068 0.000 0.627 4 A CB -1.044 17.982 19.000 0.044 0.000 0.815 4 A HN 0.599 nan 8.150 nan 0.000 0.443 5 Y N 0.445 120.763 120.300 0.031 0.000 2.163 5 Y HA -0.183 4.368 4.550 0.002 0.000 0.288 5 Y C 2.352 178.313 175.900 0.101 0.000 1.136 5 Y CA 2.237 60.375 58.100 0.063 0.000 1.147 5 Y CB -0.319 38.157 38.460 0.026 0.000 0.987 5 Y HN 0.496 nan 8.280 nan 0.000 0.509 6 E N -0.044 120.223 120.200 0.113 0.000 2.058 6 E HA -0.323 4.028 4.350 0.003 0.000 0.194 6 E C 2.121 178.671 176.600 -0.083 0.000 0.997 6 E CA 1.587 57.992 56.400 0.008 0.000 0.801 6 E CB -0.217 29.528 29.700 0.074 0.000 0.746 6 E HN 0.520 nan 8.360 nan 0.000 0.450 7 E N -0.208 119.976 120.200 -0.027 0.000 2.110 7 E HA -0.232 4.120 4.350 0.003 0.000 0.193 7 E C 1.813 178.382 176.600 -0.051 0.000 0.988 7 E CA 1.481 57.862 56.400 -0.031 0.000 0.804 7 E CB -0.565 29.138 29.700 0.006 0.000 0.745 7 E HN 0.527 nan 8.360 nan 0.000 0.458 8 Y N -0.248 119.937 120.300 -0.192 0.000 2.145 8 Y HA -0.210 4.341 4.550 0.003 0.000 0.286 8 Y C 2.057 177.792 175.900 -0.274 0.000 1.145 8 Y CA 2.056 60.026 58.100 -0.216 0.000 1.148 8 Y CB -0.126 38.198 38.460 -0.227 0.000 0.981 8 Y HN 0.060 nan 8.280 nan 0.000 0.507 9 M N 0.254 119.600 119.600 -0.423 0.000 2.159 9 M HA -0.203 4.278 4.480 0.003 0.000 0.263 9 M C 2.326 178.427 176.300 -0.333 0.000 1.063 9 M CA 1.596 56.629 55.300 -0.445 0.000 1.110 9 M CB -1.126 31.212 32.600 -0.438 0.000 1.374 9 M HN 0.336 nan 8.290 nan 0.000 0.411 10 R N -0.080 120.268 120.500 -0.253 0.000 2.080 10 R HA -0.192 4.149 4.340 0.003 0.000 0.236 10 R C 2.114 178.304 176.300 -0.185 0.000 1.137 10 R CA 1.513 57.499 56.100 -0.190 0.000 0.943 10 R CB 0.003 30.228 30.300 -0.125 0.000 0.846 10 R HN 0.343 nan 8.270 nan 0.000 0.431 11 Q N 0.430 120.112 119.800 -0.196 0.000 2.167 11 Q HA -0.141 4.201 4.340 0.003 0.000 0.202 11 Q C 2.133 178.006 176.000 -0.212 0.000 0.970 11 Q CA 1.156 56.855 55.803 -0.174 0.000 0.855 11 Q CB -0.226 28.420 28.738 -0.154 0.000 0.911 11 Q HN 0.424 nan 8.270 nan 0.000 0.438 12 L N -1.266 119.762 121.223 -0.325 0.000 2.313 12 L HA -0.002 4.339 4.340 0.003 0.000 0.214 12 L C 1.861 178.631 176.870 -0.168 0.000 1.119 12 L CA 1.067 55.727 54.840 -0.299 0.000 0.809 12 L CB -0.776 41.003 42.059 -0.466 0.000 0.933 12 L HN 0.001 nan 8.230 nan 0.000 0.449 13 V N -4.577 115.243 119.914 -0.157 0.000 3.623 13 V HA 0.109 4.230 4.120 0.003 0.000 0.271 13 V C 2.148 178.261 176.094 0.032 0.000 1.248 13 V CA 0.726 62.993 62.300 -0.055 0.000 1.156 13 V CB -0.673 31.019 31.823 -0.218 0.000 0.870 13 V HN 0.237 nan 8.190 nan 0.000 0.453 14 V N 1.266 121.163 119.914 -0.028 0.000 2.282 14 V HA -0.156 3.966 4.120 0.003 0.000 0.249 14 V C 0.535 176.639 176.094 0.018 0.000 1.057 14 V CA 3.105 65.403 62.300 -0.003 0.000 1.032 14 V CB -1.627 30.176 31.823 -0.033 0.000 0.645 14 V HN 0.529 nan 8.190 nan 0.000 0.447 15 P HA -0.150 nan 4.420 nan 0.000 0.216 15 P C 1.789 179.095 177.300 0.011 0.000 1.150 15 P CA 1.616 64.716 63.100 0.001 0.000 0.837 15 P CB -0.139 31.555 31.700 -0.009 0.000 0.786 16 M N -1.999 117.631 119.600 0.050 0.000 2.492 16 M HA -0.017 4.464 4.480 0.003 0.000 0.262 16 M C 1.995 178.297 176.300 0.003 0.000 1.090 16 M CA 1.321 56.643 55.300 0.036 0.000 1.110 16 M CB -0.366 32.316 32.600 0.136 0.000 1.407 16 M HN -0.109 nan 8.290 nan 0.000 0.470 17 R N 0.060 120.615 120.500 0.092 0.000 2.066 17 R HA 0.086 4.427 4.340 0.003 0.000 0.224 17 R C 2.280 178.576 176.300 -0.006 0.000 1.122 17 R CA 0.638 56.772 56.100 0.057 0.000 0.974 17 R CB -0.136 30.234 30.300 0.117 0.000 0.871 17 R HN 0.274 nan 8.270 nan 0.000 0.435 18 R N 1.155 121.656 120.500 0.003 0.000 2.152 18 R HA -0.154 4.188 4.340 0.003 0.000 0.232 18 R C 1.997 178.284 176.300 -0.022 0.000 1.117 18 R CA 1.154 57.251 56.100 -0.004 0.000 0.981 18 R CB -0.218 30.081 30.300 -0.002 0.000 0.870 18 R HN 0.430 nan 8.270 nan 0.000 0.451 19 E N 0.853 121.024 120.200 -0.048 0.000 2.153 19 E HA -0.144 4.208 4.350 0.003 0.000 0.194 19 E C 1.762 178.303 176.600 -0.098 0.000 0.988 19 E CA 0.932 57.291 56.400 -0.069 0.000 0.811 19 E CB 0.057 29.702 29.700 -0.092 0.000 0.746 19 E HN 0.277 nan 8.360 nan 0.000 0.466 20 L N -0.074 121.063 121.223 -0.142 0.000 2.200 20 L HA -0.003 4.339 4.340 0.003 0.000 0.200 20 L C 2.816 179.709 176.870 0.038 0.000 1.072 20 L CA 1.207 55.917 54.840 -0.216 0.000 0.787 20 L CB -0.484 41.318 42.059 -0.428 0.000 0.957 20 L HN 0.262 nan 8.230 nan 0.000 0.459 21 T N -2.696 111.879 114.554 0.035 0.000 2.867 21 T HA -0.099 4.253 4.350 0.003 0.000 0.268 21 T C 1.724 176.465 174.700 0.069 0.000 1.057 21 T CA 1.047 63.193 62.100 0.077 0.000 1.136 21 T CB -0.763 68.131 68.868 0.043 0.000 0.874 21 T HN 0.349 nan 8.240 nan 0.000 0.466 22 G N 0.177 109.003 108.800 0.044 0.000 3.061 22 G HA2 0.437 4.399 3.960 0.003 0.000 0.208 22 G HA3 0.437 4.399 3.960 0.003 0.000 0.208 22 G C 1.070 176.005 174.900 0.058 0.000 1.175 22 G CA 0.232 45.354 45.100 0.037 0.000 0.812 22 G HN 0.753 nan 8.290 nan 0.000 0.523 23 A N -1.330 121.558 122.820 0.112 0.000 2.508 23 A HA 0.572 4.893 4.320 0.003 0.000 0.250 23 A C 1.660 179.353 177.584 0.182 0.000 1.208 23 A CA 0.976 53.112 52.037 0.164 0.000 0.960 23 A CB 0.213 19.349 19.000 0.227 0.000 1.099 23 A HN 1.329 nan 8.150 nan 0.000 0.542 24 G N -1.188 107.695 108.800 0.139 0.000 2.218 24 G HA2 -0.202 3.759 3.960 0.003 0.000 0.216 24 G HA3 -0.202 3.759 3.960 0.003 0.000 0.216 24 G C -0.031 174.865 174.900 -0.005 0.000 0.994 24 G CA -0.153 44.964 45.100 0.029 0.000 0.637 24 G HN 0.295 nan 8.290 nan 0.000 0.505 25 F N 2.358 122.281 119.950 -0.045 0.000 2.578 25 F HA 0.410 4.938 4.527 0.002 0.000 0.376 25 F C 1.056 176.815 175.800 -0.068 0.000 1.085 25 F CA 0.211 58.174 58.000 -0.062 0.000 1.260 25 F CB 0.719 39.681 39.000 -0.065 0.000 1.095 25 F HN 0.226 nan 8.300 nan 0.000 0.573 26 E N 3.556 123.770 120.200 0.022 0.000 2.313 26 E HA 0.123 4.475 4.350 0.003 0.000 0.276 26 E C -0.747 175.842 176.600 -0.019 0.000 1.031 26 E CA -0.537 55.849 56.400 -0.023 0.000 0.857 26 E CB 0.622 30.262 29.700 -0.100 0.000 1.040 26 E HN 0.595 nan 8.360 nan 0.000 0.408 27 E N 3.903 124.098 120.200 -0.009 0.000 2.249 27 E HA 0.260 4.611 4.350 0.003 0.000 0.280 27 E C -0.634 175.947 176.600 -0.031 0.000 1.016 27 E CA -0.475 55.923 56.400 -0.003 0.000 0.830 27 E CB 1.283 30.998 29.700 0.026 0.000 1.081 27 E HN 0.451 nan 8.360 nan 0.000 0.395 28 L N 2.996 124.198 121.223 -0.034 0.000 2.301 28 L HA 0.212 4.554 4.340 0.003 0.000 0.278 28 L C 1.107 177.987 176.870 0.016 0.000 1.022 28 L CA -0.314 54.510 54.840 -0.027 0.000 0.854 28 L CB 0.936 42.955 42.059 -0.066 0.000 1.226 28 L HN 0.655 nan 8.230 nan 0.000 0.429 29 T N -2.792 111.777 114.554 0.024 0.000 3.086 29 T HA 0.121 4.473 4.350 0.003 0.000 0.250 29 T C 0.672 175.390 174.700 0.031 0.000 1.074 29 T CA -0.011 62.110 62.100 0.035 0.000 0.988 29 T CB 0.316 69.201 68.868 0.028 0.000 0.988 29 T HN 0.396 nan 8.240 nan 0.000 0.530 30 T N 0.095 114.668 114.554 0.032 0.000 2.900 30 T HA 0.678 5.030 4.350 0.003 0.000 0.303 30 T C 1.207 175.933 174.700 0.043 0.000 1.142 30 T CA -0.153 61.967 62.100 0.033 0.000 1.007 30 T CB 1.641 70.527 68.868 0.030 0.000 1.156 30 T HN 0.053 nan 8.240 nan 0.000 0.490 31 A N 1.828 124.673 122.820 0.042 0.000 1.883 31 A HA -0.016 4.306 4.320 0.003 0.000 0.217 31 A C 2.272 179.896 177.584 0.066 0.000 1.186 31 A CA 2.632 54.701 52.037 0.054 0.000 0.624 31 A CB -1.306 17.718 19.000 0.041 0.000 0.822 31 A HN 1.020 nan 8.150 nan 0.000 0.444 32 E N 0.011 120.243 120.200 0.053 0.000 2.110 32 E HA -0.244 4.108 4.350 0.003 0.000 0.193 32 E C 1.755 178.395 176.600 0.067 0.000 0.988 32 E CA 1.599 58.033 56.400 0.056 0.000 0.804 32 E CB -0.800 28.925 29.700 0.042 0.000 0.745 32 E HN 0.857 nan 8.360 nan 0.000 0.458 33 E N -0.238 119.998 120.200 0.061 0.000 2.150 33 E HA -0.062 4.289 4.350 0.003 0.000 0.193 33 E C 2.288 178.946 176.600 0.097 0.000 0.985 33 E CA 0.971 57.412 56.400 0.068 0.000 0.814 33 E CB 0.028 29.755 29.700 0.044 0.000 0.752 33 E HN 0.421 nan 8.360 nan 0.000 0.466 34 V N 1.699 121.669 119.914 0.094 0.000 2.244 34 V HA -0.254 3.867 4.120 0.003 0.000 0.244 34 V C 2.061 178.239 176.094 0.139 0.000 1.042 34 V CA 1.886 64.255 62.300 0.116 0.000 1.006 34 V CB -0.523 31.366 31.823 0.109 0.000 0.641 34 V HN 0.237 nan 8.190 nan 0.000 0.446 35 E N 0.413 120.708 120.200 0.158 0.000 2.049 35 E HA -0.292 4.060 4.350 0.003 0.000 0.198 35 E C 2.206 178.863 176.600 0.096 0.000 1.007 35 E CA 1.522 58.025 56.400 0.170 0.000 0.809 35 E CB -0.462 29.330 29.700 0.154 0.000 0.749 35 E HN 0.562 nan 8.360 nan 0.000 0.450 36 N N 0.406 119.161 118.700 0.092 0.000 2.060 36 N HA -0.207 4.534 4.740 0.003 0.000 0.195 36 N C 1.803 177.352 175.510 0.066 0.000 1.028 36 N CA 1.353 54.445 53.050 0.070 0.000 0.861 36 N CB -0.178 38.355 38.487 0.076 0.000 1.029 36 N HN 0.091 nan 8.380 nan 0.000 0.428 37 F N 1.581 121.511 119.950 -0.034 0.000 2.039 37 F HA -0.079 4.449 4.527 0.002 0.000 0.294 37 F C 2.491 178.230 175.800 -0.101 0.000 1.130 37 F CA 1.323 59.288 58.000 -0.058 0.000 1.189 37 F CB -0.439 38.527 39.000 -0.057 0.000 0.983 37 F HN -0.051 nan 8.300 nan 0.000 0.471 38 M N 0.151 119.613 119.600 -0.230 0.000 2.267 38 M HA -0.190 4.291 4.480 0.003 0.000 0.263 38 M C 1.966 178.049 176.300 -0.362 0.000 1.063 38 M CA 1.435 56.443 55.300 -0.488 0.000 1.090 38 M CB -1.279 30.806 32.600 -0.859 0.000 1.392 38 M HN 0.246 nan 8.290 nan 0.000 0.422 39 E N 0.641 120.728 120.200 -0.188 0.000 2.208 39 E HA -0.070 4.282 4.350 0.003 0.000 0.193 39 E C 1.311 177.838 176.600 -0.122 0.000 0.988 39 E CA 1.059 57.413 56.400 -0.078 0.000 0.828 39 E CB 0.144 29.846 29.700 0.002 0.000 0.763 39 E HN 0.425 nan 8.360 nan 0.000 0.478 40 K N -0.618 119.666 120.400 -0.194 0.000 2.374 40 K HA 0.362 4.683 4.320 0.003 0.000 0.202 40 K C -0.055 176.384 176.600 -0.268 0.000 1.040 40 K CA 0.047 56.229 56.287 -0.175 0.000 1.085 40 K CB 1.251 33.680 32.500 -0.118 0.000 0.873 40 K HN -0.030 nan 8.250 nan 0.000 0.539 41 A N 2.157 124.707 122.820 -0.451 0.000 2.511 41 A HA 0.076 4.397 4.320 0.003 0.000 0.242 41 A C -0.222 177.197 177.584 -0.275 0.000 1.069 41 A CA 0.428 52.127 52.037 -0.563 0.000 0.763 41 A CB 0.202 18.677 19.000 -0.875 0.000 1.001 41 A HN 0.202 nan 8.150 nan 0.000 0.498 42 E N 0.514 120.598 120.200 -0.194 0.000 2.392 42 E HA 0.578 4.930 4.350 0.003 0.000 0.269 42 E C 0.532 177.093 176.600 -0.066 0.000 0.924 42 E CA -0.214 56.124 56.400 -0.104 0.000 0.784 42 E CB 1.993 31.647 29.700 -0.077 0.000 1.292 42 E HN 1.444 nan 8.360 nan 0.000 0.447 43 G N 1.017 109.792 108.800 -0.041 0.000 2.528 43 G HA2 -0.268 3.694 3.960 0.003 0.000 0.262 43 G HA3 -0.268 3.694 3.960 0.003 0.000 0.262 43 G C -0.103 174.790 174.900 -0.011 0.000 1.200 43 G CA 0.022 45.108 45.100 -0.023 0.000 0.951 43 G HN 0.744 nan 8.290 nan 0.000 0.566 44 T N -2.801 111.749 114.554 -0.007 0.000 2.918 44 T HA 0.746 5.097 4.350 0.003 0.000 0.286 44 T C -0.385 174.325 174.700 0.018 0.000 1.026 44 T CA 0.396 62.502 62.100 0.009 0.000 1.031 44 T CB 2.221 71.095 68.868 0.010 0.000 1.046 44 T HN 1.177 nan 8.240 nan 0.000 0.479 45 T N 2.647 117.237 114.554 0.059 0.000 2.921 45 T HA 0.494 4.845 4.350 0.003 0.000 0.297 45 T C -1.158 173.602 174.700 0.100 0.000 1.013 45 T CA -0.662 61.499 62.100 0.101 0.000 0.990 45 T CB 1.423 70.439 68.868 0.247 0.000 1.023 45 T HN 0.701 nan 8.240 nan 0.000 0.447 46 L N 4.801 126.059 121.223 0.059 0.000 2.276 46 L HA 0.682 5.023 4.340 0.003 0.000 0.286 46 L C -0.862 176.099 176.870 0.151 0.000 1.061 46 L CA -0.279 54.644 54.840 0.138 0.000 0.807 46 L CB 0.781 42.952 42.059 0.185 0.000 1.177 46 L HN 0.453 nan 8.230 nan 0.000 0.429 47 V N 6.113 126.133 119.914 0.176 0.000 2.398 47 V HA 0.440 4.561 4.120 0.003 0.000 0.286 47 V C -0.293 175.900 176.094 0.165 0.000 1.026 47 V CA -0.698 61.715 62.300 0.188 0.000 0.868 47 V CB 1.691 33.684 31.823 0.283 0.000 0.982 47 V HN 0.510 nan 8.190 nan 0.000 0.443 48 V N 5.773 125.773 119.914 0.142 0.000 2.328 48 V HA 0.266 4.388 4.120 0.003 0.000 0.278 48 V C 0.102 176.191 176.094 -0.007 0.000 1.021 48 V CA -0.611 61.701 62.300 0.021 0.000 0.838 48 V CB 1.730 33.483 31.823 -0.116 0.000 0.999 48 V HN 0.636 nan 8.190 nan 0.000 0.447 49 V N 5.381 125.307 119.914 0.020 0.000 2.364 49 V HA 0.132 4.254 4.120 0.003 0.000 0.252 49 V C 0.661 176.707 176.094 -0.080 0.000 1.075 49 V CA -0.037 62.280 62.300 0.028 0.000 1.033 49 V CB 0.128 32.019 31.823 0.114 0.000 1.116 49 V HN 0.862 nan 8.190 nan 0.000 0.488 50 N N 3.387 121.973 118.700 -0.191 0.000 2.445 50 N HA 0.524 5.266 4.740 0.003 0.000 0.264 50 N C -0.122 175.199 175.510 -0.315 0.000 1.227 50 N CA 0.157 52.958 53.050 -0.415 0.000 0.963 50 N CB 1.582 39.576 38.487 -0.823 0.000 1.188 50 N HN 0.809 nan 8.380 nan 0.000 0.491 51 S N -1.067 114.450 115.700 -0.304 0.000 2.615 51 S HA 0.382 4.853 4.470 0.003 0.000 0.269 51 S C -1.404 173.332 174.600 0.225 0.000 1.161 51 S CA -0.926 57.354 58.200 0.133 0.000 0.817 51 S CB 0.496 63.764 63.200 0.113 0.000 1.131 51 S HN 0.130 nan 8.310 nan 0.000 0.467 52 V N 1.715 121.852 119.914 0.373 0.000 2.299 52 V HA 0.552 4.673 4.120 0.003 0.000 0.255 52 V C 0.291 176.455 176.094 0.117 0.000 1.100 52 V CA 0.052 62.495 62.300 0.238 0.000 0.938 52 V CB -1.196 30.734 31.823 0.177 0.000 1.139 52 V HN 1.320 nan 8.190 nan 0.000 0.490 53 C N 1.283 120.626 119.300 0.071 0.000 3.303 53 C HA 0.644 5.105 4.460 0.003 0.000 0.340 53 C C 1.510 176.513 174.990 0.021 0.000 1.274 53 C CA -0.249 58.796 59.018 0.045 0.000 1.234 53 C CB 1.188 28.954 27.740 0.045 0.000 1.532 53 C HN 0.705 nan 8.230 nan 0.000 0.483 54 G N -0.168 108.644 108.800 0.019 0.000 2.462 54 G HA2 -0.191 3.771 3.960 0.003 0.000 0.220 54 G HA3 -0.191 3.771 3.960 0.003 0.000 0.220 54 G C 1.396 176.297 174.900 0.000 0.000 1.121 54 G CA 1.621 46.726 45.100 0.009 0.000 0.758 54 G HN 1.331 nan 8.290 nan 0.000 0.559 55 C N 0.597 119.899 119.300 0.003 0.000 2.446 55 C HA 0.292 4.754 4.460 0.003 0.000 0.277 55 C C 3.427 178.401 174.990 -0.026 0.000 1.275 55 C CA 1.474 60.490 59.018 -0.004 0.000 1.727 55 C CB -1.015 26.729 27.740 0.006 0.000 2.010 55 C HN 0.540 nan 8.230 nan 0.000 0.486 56 A N 0.443 123.241 122.820 -0.036 0.000 1.902 56 A HA 0.108 4.430 4.320 0.003 0.000 0.217 56 A C 2.470 180.007 177.584 -0.078 0.000 1.181 56 A CA 2.206 54.199 52.037 -0.075 0.000 0.623 56 A CB -1.187 17.756 19.000 -0.094 0.000 0.818 56 A HN 0.831 nan 8.150 nan 0.000 0.443 57 A N -0.935 121.855 122.820 -0.051 0.000 1.933 57 A HA 0.162 4.483 4.320 0.003 0.000 0.218 57 A C 2.255 179.814 177.584 -0.041 0.000 1.175 57 A CA 1.916 53.925 52.037 -0.045 0.000 0.628 57 A CB -0.969 18.018 19.000 -0.022 0.000 0.814 57 A HN 0.757 nan 8.150 nan 0.000 0.444 58 G N -2.512 106.270 108.800 -0.030 0.000 2.796 58 G HA2 0.307 4.269 3.960 0.003 0.000 0.210 58 G HA3 0.307 4.269 3.960 0.003 0.000 0.210 58 G C 1.063 175.949 174.900 -0.024 0.000 1.146 58 G CA 1.042 46.129 45.100 -0.022 0.000 0.779 58 G HN 0.336 nan 8.290 nan 0.000 0.535 59 L N -0.711 120.492 121.223 -0.033 0.000 2.775 59 L HA 0.535 4.877 4.340 0.003 0.000 0.175 59 L C 3.005 179.841 176.870 -0.058 0.000 1.110 59 L CA 0.829 55.649 54.840 -0.034 0.000 0.862 59 L CB -0.929 41.118 42.059 -0.020 0.000 1.381 59 L HN 0.308 nan 8.230 nan 0.000 0.499 60 A N 0.067 122.842 122.820 -0.075 0.000 1.865 60 A HA -0.223 4.099 4.320 0.003 0.000 0.217 60 A C 2.344 179.851 177.584 -0.129 0.000 1.191 60 A CA 2.174 54.148 52.037 -0.105 0.000 0.623 60 A CB -0.592 18.337 19.000 -0.120 0.000 0.826 60 A HN 0.506 nan 8.150 nan 0.000 0.444 61 R N -0.631 119.780 120.500 -0.148 0.000 2.066 61 R HA -0.076 4.265 4.340 0.003 0.000 0.232 61 R C -0.483 175.733 176.300 -0.140 0.000 1.131 61 R CA 1.621 57.604 56.100 -0.195 0.000 0.955 61 R CB -1.506 28.674 30.300 -0.200 0.000 0.851 61 R HN 0.411 nan 8.270 nan 0.000 0.432 62 P HA -0.090 nan 4.420 nan 0.000 0.215 62 P C 1.066 178.350 177.300 -0.026 0.000 1.157 62 P CA 1.651 64.721 63.100 -0.049 0.000 0.863 62 P CB -0.071 31.608 31.700 -0.036 0.000 0.787 63 A N 0.284 123.084 122.820 -0.033 0.000 1.883 63 A HA -0.170 4.151 4.320 0.003 0.000 0.217 63 A C 2.382 179.977 177.584 0.018 0.000 1.186 63 A CA 2.482 54.509 52.037 -0.017 0.000 0.624 63 A CB -1.713 17.263 19.000 -0.041 0.000 0.822 63 A HN 0.193 nan 8.150 nan 0.000 0.444 64 A N -0.440 122.384 122.820 0.006 0.000 1.908 64 A HA -0.138 4.184 4.320 0.003 0.000 0.218 64 A C 2.466 180.183 177.584 0.221 0.000 1.181 64 A CA 2.781 54.881 52.037 0.105 0.000 0.627 64 A CB -1.410 17.585 19.000 -0.008 0.000 0.818 64 A HN 0.820 nan 8.150 nan 0.000 0.445 65 T N -2.875 111.746 114.554 0.112 0.000 2.896 65 T HA -0.109 4.242 4.350 0.003 0.000 0.263 65 T C 1.924 176.708 174.700 0.140 0.000 1.050 65 T CA 1.409 63.620 62.100 0.185 0.000 1.140 65 T CB -0.314 68.600 68.868 0.076 0.000 0.877 65 T HN 0.540 nan 8.240 nan 0.000 0.457 66 Q N 1.050 120.903 119.800 0.089 0.000 2.046 66 Q HA 0.159 4.501 4.340 0.003 0.000 0.200 66 Q C 2.835 178.896 176.000 0.102 0.000 0.975 66 Q CA 1.498 57.344 55.803 0.073 0.000 0.836 66 Q CB -0.525 28.238 28.738 0.042 0.000 0.896 66 Q HN 0.694 nan 8.270 nan 0.000 0.428 67 A N 0.179 123.079 122.820 0.133 0.000 1.883 67 A HA -0.184 4.138 4.320 0.003 0.000 0.217 67 A C 2.294 180.044 177.584 0.277 0.000 1.186 67 A CA 1.608 53.767 52.037 0.203 0.000 0.624 67 A CB -0.923 18.202 19.000 0.208 0.000 0.822 67 A HN 0.253 nan 8.150 nan 0.000 0.444 68 V N 0.515 120.580 119.914 0.252 0.000 2.594 68 V HA -0.168 3.954 4.120 0.003 0.000 0.253 68 V C 2.203 178.310 176.094 0.022 0.000 1.069 68 V CA 1.826 64.182 62.300 0.093 0.000 1.082 68 V CB -0.464 31.389 31.823 0.050 0.000 0.680 68 V HN 0.761 nan 8.190 nan 0.000 0.469 69 L N -1.849 119.409 121.223 0.059 0.000 2.609 69 L HA 0.220 4.562 4.340 0.003 0.000 0.230 69 L C 1.724 178.612 176.870 0.029 0.000 1.087 69 L CA 1.191 56.048 54.840 0.027 0.000 0.874 69 L CB -0.607 41.471 42.059 0.032 0.000 1.114 69 L HN 0.267 nan 8.230 nan 0.000 0.488 70 Q N 0.414 120.244 119.800 0.049 0.000 2.376 70 Q HA 0.082 4.423 4.340 0.003 0.000 0.206 70 Q C 0.050 176.078 176.000 0.045 0.000 0.921 70 Q CA 0.069 55.897 55.803 0.042 0.000 0.911 70 Q CB 0.385 29.150 28.738 0.045 0.000 1.032 70 Q HN 0.449 nan 8.270 nan 0.000 0.510 71 N N 1.046 119.788 118.700 0.070 0.000 2.499 71 N HA -0.045 4.696 4.740 0.003 0.000 0.281 71 N C 0.143 175.675 175.510 0.036 0.000 1.098 71 N CA 0.017 53.117 53.050 0.083 0.000 0.979 71 N CB 1.154 39.759 38.487 0.197 0.000 1.121 71 N HN -0.042 nan 8.380 nan 0.000 0.466 72 D N 1.896 122.313 120.400 0.029 0.000 2.087 72 D HA -0.125 4.517 4.640 0.003 0.000 0.192 72 D C -0.463 175.829 176.300 -0.013 0.000 0.993 72 D CA 1.584 55.587 54.000 0.005 0.000 0.828 72 D CB 0.199 41.004 40.800 0.008 0.000 0.968 72 D HN 0.453 nan 8.370 nan 0.000 0.448 73 K N 0.174 120.577 120.400 0.005 0.000 2.297 73 K HA 0.397 4.718 4.320 0.003 0.000 0.286 73 K C -0.085 176.444 176.600 -0.119 0.000 1.053 73 K CA -0.197 56.075 56.287 -0.025 0.000 0.940 73 K CB 1.611 34.129 32.500 0.030 0.000 1.019 73 K HN 0.103 nan 8.250 nan 0.000 0.475 74 T N 0.060 114.462 114.554 -0.254 0.000 2.864 74 T HA 0.524 4.876 4.350 0.003 0.000 0.299 74 T C -2.805 171.611 174.700 -0.473 0.000 1.166 74 T CA -2.595 59.163 62.100 -0.569 0.000 1.007 74 T CB 1.528 70.144 68.868 -0.420 0.000 1.219 74 T HN 0.126 nan 8.240 nan 0.000 0.506 75 P HA 0.194 nan 4.420 nan 0.000 0.268 75 P C 0.386 177.562 177.300 -0.207 0.000 1.208 75 P CA -0.142 62.775 63.100 -0.305 0.000 0.777 75 P CB 0.421 31.960 31.700 -0.267 0.000 0.875 76 D N 0.169 120.499 120.400 -0.116 0.000 2.178 76 D HA -0.070 4.572 4.640 0.003 0.000 0.201 76 D C 0.134 176.389 176.300 -0.076 0.000 0.980 76 D CA 1.591 55.542 54.000 -0.083 0.000 0.842 76 D CB 0.045 40.819 40.800 -0.045 0.000 0.948 76 D HN 0.445 nan 8.370 nan 0.000 0.472 77 N N 0.065 118.731 118.700 -0.057 0.000 2.240 77 N HA 0.238 4.979 4.740 0.003 0.000 0.302 77 N C -0.656 174.766 175.510 -0.146 0.000 1.106 77 N CA -0.251 52.776 53.050 -0.038 0.000 0.778 77 N CB 2.339 40.927 38.487 0.169 0.000 1.431 77 N HN -0.101 nan 8.380 nan 0.000 0.479 78 T N -1.828 112.560 114.554 -0.277 0.000 2.840 78 T HA 0.692 5.044 4.350 0.003 0.000 0.287 78 T C -0.440 174.075 174.700 -0.310 0.000 0.991 78 T CA -0.565 61.238 62.100 -0.495 0.000 0.964 78 T CB 0.960 69.103 68.868 -1.207 0.000 0.954 78 T HN 0.156 nan 8.240 nan 0.000 0.438 79 V N 1.898 121.752 119.914 -0.099 0.000 3.130 79 V HA 0.908 5.029 4.120 0.003 0.000 0.310 79 V C -0.296 175.864 176.094 0.111 0.000 1.158 79 V CA -0.681 61.558 62.300 -0.103 0.000 1.029 79 V CB 2.569 34.101 31.823 -0.484 0.000 1.057 79 V HN 1.174 nan 8.190 nan 0.000 0.436 80 T N 1.538 116.111 114.554 0.032 0.000 2.956 80 T HA 0.664 5.015 4.350 0.003 0.000 0.312 80 T C -1.604 173.097 174.700 0.002 0.000 1.151 80 T CA -0.293 61.822 62.100 0.025 0.000 1.024 80 T CB 1.521 70.373 68.868 -0.028 0.000 1.140 80 T HN 1.118 nan 8.240 nan 0.000 0.473 81 V N 2.744 122.671 119.914 0.020 0.000 2.604 81 V HA 0.709 4.831 4.120 0.003 0.000 0.305 81 V C -0.713 175.436 176.094 0.093 0.000 1.043 81 V CA -1.076 61.260 62.300 0.061 0.000 0.888 81 V CB 1.549 33.410 31.823 0.063 0.000 0.995 81 V HN 0.914 nan 8.190 nan 0.000 0.429 82 F N 4.135 124.084 119.950 -0.002 0.000 2.334 82 F HA 0.720 5.249 4.527 0.003 0.000 0.365 82 F C 1.088 176.892 175.800 0.006 0.000 1.124 82 F CA -0.671 57.325 58.000 -0.006 0.000 1.166 82 F CB 0.424 39.414 39.000 -0.017 0.000 1.355 82 F HN 0.963 nan 8.300 nan 0.000 0.532 83 A N 3.849 126.883 122.820 0.356 0.000 2.540 83 A HA 0.388 4.709 4.320 0.003 0.000 0.239 83 A C 1.326 179.053 177.584 0.239 0.000 1.061 83 A CA 0.816 52.995 52.037 0.236 0.000 0.758 83 A CB -0.316 18.782 19.000 0.163 0.000 0.991 83 A HN 1.524 nan 8.150 nan 0.000 0.502 84 G N 0.695 109.565 108.800 0.118 0.000 2.320 84 G HA2 -0.285 3.676 3.960 0.003 0.000 0.242 84 G HA3 -0.285 3.676 3.960 0.003 0.000 0.242 84 G C 0.933 175.817 174.900 -0.028 0.000 1.033 84 G CA 0.830 45.964 45.100 0.056 0.000 0.620 84 G HN 0.698 nan 8.290 nan 0.000 0.517 85 Q N -0.057 119.680 119.800 -0.104 0.000 2.387 85 Q HA 0.165 4.507 4.340 0.003 0.000 0.208 85 Q C 0.023 175.955 176.000 -0.114 0.000 0.935 85 Q CA 0.920 56.575 55.803 -0.245 0.000 0.891 85 Q CB 0.319 28.629 28.738 -0.713 0.000 1.007 85 Q HN 0.510 nan 8.270 nan 0.000 0.548 86 D N 1.357 121.742 120.400 -0.026 0.000 2.505 86 D HA 0.175 4.817 4.640 0.003 0.000 0.242 86 D C 0.436 176.761 176.300 0.042 0.000 1.136 86 D CA -0.057 53.955 54.000 0.020 0.000 0.954 86 D CB 0.951 41.787 40.800 0.060 0.000 1.002 86 D HN 0.023 nan 8.370 nan 0.000 0.512 87 K N 0.719 121.134 120.400 0.025 0.000 2.062 87 K HA -0.120 4.202 4.320 0.003 0.000 0.205 87 K C 1.895 178.513 176.600 0.030 0.000 1.051 87 K CA 0.737 57.043 56.287 0.032 0.000 0.941 87 K CB 0.383 32.897 32.500 0.024 0.000 0.719 87 K HN 0.370 nan 8.250 nan 0.000 0.440 88 E N 1.344 121.559 120.200 0.025 0.000 2.106 88 E HA -0.162 4.189 4.350 0.003 0.000 0.192 88 E C 2.029 178.647 176.600 0.030 0.000 0.984 88 E CA 1.105 57.519 56.400 0.023 0.000 0.806 88 E CB -0.178 29.534 29.700 0.020 0.000 0.750 88 E HN 0.211 nan 8.360 nan 0.000 0.458 89 A N 1.492 124.334 122.820 0.037 0.000 1.877 89 A HA -0.211 4.111 4.320 0.003 0.000 0.216 89 A C 2.583 180.191 177.584 0.041 0.000 1.186 89 A CA 2.584 54.648 52.037 0.043 0.000 0.620 89 A CB -1.322 17.706 19.000 0.047 0.000 0.822 89 A HN 0.551 nan 8.150 nan 0.000 0.443 90 T N -2.434 112.147 114.554 0.046 0.000 2.942 90 T HA 0.184 4.535 4.350 0.003 0.000 0.265 90 T C 1.933 176.638 174.700 0.008 0.000 1.062 90 T CA 1.590 63.713 62.100 0.039 0.000 1.139 90 T CB -0.461 68.452 68.868 0.075 0.000 0.883 90 T HN 0.547 nan 8.240 nan 0.000 0.468 91 A N 2.063 124.891 122.820 0.013 0.000 1.902 91 A HA -0.038 4.284 4.320 0.003 0.000 0.217 91 A C 2.333 179.902 177.584 -0.025 0.000 1.181 91 A CA 2.230 54.264 52.037 -0.005 0.000 0.623 91 A CB -0.830 18.172 19.000 0.003 0.000 0.818 91 A HN 0.536 nan 8.150 nan 0.000 0.443 92 K N -0.547 119.854 120.400 0.002 0.000 2.002 92 K HA -0.147 4.175 4.320 0.003 0.000 0.209 92 K C 1.910 178.550 176.600 0.067 0.000 1.048 92 K CA 2.160 58.464 56.287 0.029 0.000 0.930 92 K CB -0.540 32.007 32.500 0.077 0.000 0.714 92 K HN 0.327 nan 8.250 nan 0.000 0.438 93 M N 0.772 120.390 119.600 0.029 0.000 2.108 93 M HA -0.099 4.383 4.480 0.003 0.000 0.261 93 M C 1.813 177.861 176.300 -0.420 0.000 1.066 93 M CA 1.727 56.987 55.300 -0.068 0.000 1.107 93 M CB -0.219 32.310 32.600 -0.118 0.000 1.356 93 M HN 0.120 nan 8.290 nan 0.000 0.406 94 R N -0.289 119.982 120.500 -0.382 0.000 2.193 94 R HA -0.117 4.225 4.340 0.003 0.000 0.229 94 R C 1.929 178.076 176.300 -0.254 0.000 1.110 94 R CA 1.435 57.279 56.100 -0.425 0.000 0.988 94 R CB -0.350 29.883 30.300 -0.110 0.000 0.871 94 R HN 0.594 nan 8.270 nan 0.000 0.458 95 E N -0.574 119.508 120.200 -0.197 0.000 2.204 95 E HA -0.184 4.167 4.350 0.003 0.000 0.194 95 E C 1.078 177.531 176.600 -0.245 0.000 0.989 95 E CA 0.991 57.266 56.400 -0.209 0.000 0.824 95 E CB 0.009 29.550 29.700 -0.264 0.000 0.756 95 E HN 0.445 nan 8.360 nan 0.000 0.477 96 Y N -0.336 119.868 120.300 -0.160 0.000 2.509 96 Y HA -0.034 4.517 4.550 0.002 0.000 0.293 96 Y C 0.697 176.699 175.900 0.170 0.000 1.133 96 Y CA 0.462 58.545 58.100 -0.029 0.000 1.283 96 Y CB 0.075 38.523 38.460 -0.019 0.000 1.001 96 Y HN -0.042 nan 8.280 nan 0.000 0.555 97 F N 1.158 121.181 119.950 0.122 0.000 2.626 97 F HA 0.124 4.653 4.527 0.004 0.000 0.353 97 F C 0.592 176.358 175.800 -0.056 0.000 1.230 97 F CA -0.853 57.161 58.000 0.023 0.000 1.298 97 F CB -0.474 38.512 39.000 -0.024 0.000 1.670 97 F HN -0.210 nan 8.300 nan 0.000 0.633 98 T N 1.169 115.808 114.554 0.141 0.000 2.849 98 T HA 0.065 4.416 4.350 0.003 0.000 0.289 98 T C 1.224 175.920 174.700 -0.007 0.000 1.010 98 T CA 0.906 63.032 62.100 0.043 0.000 1.161 98 T CB 0.697 69.586 68.868 0.035 0.000 0.989 98 T HN 0.910 nan 8.240 nan 0.000 0.523 99 G N 1.922 110.707 108.800 -0.025 0.000 2.187 99 G HA2 -0.077 3.885 3.960 0.003 0.000 0.261 99 G HA3 -0.077 3.885 3.960 0.003 0.000 0.261 99 G C 0.208 175.041 174.900 -0.110 0.000 1.000 99 G CA 0.051 45.120 45.100 -0.051 0.000 0.718 99 G HN 1.244 nan 8.290 nan 0.000 0.519 100 A N -0.554 122.168 122.820 -0.163 0.000 2.312 100 A HA 0.959 5.281 4.320 0.003 0.000 0.328 100 A C 0.573 178.044 177.584 -0.187 0.000 1.158 100 A CA 0.521 52.349 52.037 -0.348 0.000 0.821 100 A CB 1.254 19.778 19.000 -0.794 0.000 1.170 100 A HN 1.975 nan 8.150 nan 0.000 0.490 101 A N 2.378 125.105 122.820 -0.155 0.000 2.327 101 A HA 0.669 4.990 4.320 0.003 0.000 0.283 101 A C -2.434 175.189 177.584 0.065 0.000 1.127 101 A CA -1.376 50.653 52.037 -0.013 0.000 0.810 101 A CB -0.496 18.525 19.000 0.034 0.000 1.066 101 A HN 0.609 nan 8.150 nan 0.000 0.492 102 P HA 0.341 nan 4.420 nan 0.000 0.271 102 P C -0.448 176.949 177.300 0.161 0.000 1.216 102 P CA 0.189 63.378 63.100 0.149 0.000 0.771 102 P CB 0.918 32.678 31.700 0.100 0.000 0.864 103 S N 0.638 116.457 115.700 0.197 0.000 2.567 103 S HA 0.760 5.232 4.470 0.003 0.000 0.270 103 S C -1.188 173.491 174.600 0.131 0.000 1.152 103 S CA -0.815 57.477 58.200 0.153 0.000 0.835 103 S CB 1.277 64.572 63.200 0.159 0.000 1.115 103 S HN 0.508 nan 8.310 nan 0.000 0.459 104 S N 0.233 115.986 115.700 0.087 0.000 2.566 104 S HA 0.784 5.256 4.470 0.003 0.000 0.273 104 S C -3.382 171.237 174.600 0.032 0.000 1.157 104 S CA -1.098 57.137 58.200 0.059 0.000 0.938 104 S CB 1.616 64.863 63.200 0.078 0.000 1.087 104 S HN 0.698 nan 8.310 nan 0.000 0.474 105 P HA 0.531 nan 4.420 nan 0.000 0.276 105 P C -0.539 176.724 177.300 -0.062 0.000 1.244 105 P CA -0.294 62.782 63.100 -0.040 0.000 0.801 105 P CB 1.183 32.834 31.700 -0.083 0.000 1.006 106 S N 0.248 115.897 115.700 -0.085 0.000 2.596 106 S HA 0.806 5.277 4.470 0.003 0.000 0.270 106 S C -0.845 173.610 174.600 -0.243 0.000 1.155 106 S CA -0.897 57.177 58.200 -0.211 0.000 0.827 106 S CB 1.283 64.390 63.200 -0.155 0.000 1.130 106 S HN 0.363 nan 8.310 nan 0.000 0.467 107 M N 1.115 120.442 119.600 -0.455 0.000 2.501 107 M HA 0.800 5.282 4.480 0.003 0.000 0.293 107 M C -0.929 175.088 176.300 -0.472 0.000 1.192 107 M CA -0.853 54.264 55.300 -0.306 0.000 0.886 107 M CB 2.482 34.974 32.600 -0.179 0.000 1.710 107 M HN 0.951 nan 8.290 nan 0.000 0.457 108 A N 2.612 125.303 122.820 -0.215 0.000 2.356 108 A HA 0.781 5.102 4.320 0.003 0.000 0.310 108 A C -1.396 176.187 177.584 -0.002 0.000 1.075 108 A CA -0.667 51.249 52.037 -0.202 0.000 0.746 108 A CB 1.405 20.146 19.000 -0.432 0.000 1.221 108 A HN 0.933 nan 8.150 nan 0.000 0.443 109 L N 3.601 124.844 121.223 0.034 0.000 2.276 109 L HA 0.541 4.883 4.340 0.003 0.000 0.286 109 L C -1.183 175.715 176.870 0.047 0.000 1.061 109 L CA -0.492 54.407 54.840 0.098 0.000 0.807 109 L CB 0.771 42.913 42.059 0.137 0.000 1.177 109 L HN 0.679 nan 8.230 nan 0.000 0.429 110 L N 5.368 126.636 121.223 0.075 0.000 2.334 110 L HA 0.521 4.863 4.340 0.003 0.000 0.276 110 L C -0.239 176.650 176.870 0.032 0.000 1.014 110 L CA -0.768 54.111 54.840 0.065 0.000 0.815 110 L CB 1.810 43.942 42.059 0.122 0.000 1.268 110 L HN 0.435 nan 8.230 nan 0.000 0.428 111 K N 1.989 122.396 120.400 0.012 0.000 2.339 111 K HA 0.498 4.819 4.320 0.003 0.000 0.264 111 K C 0.384 176.989 176.600 0.008 0.000 0.986 111 K CA 0.530 56.824 56.287 0.012 0.000 0.866 111 K CB 1.342 33.852 32.500 0.016 0.000 1.103 111 K HN 0.790 nan 8.250 nan 0.000 0.441 112 G N 5.005 113.796 108.800 -0.014 0.000 2.622 112 G HA2 -0.381 3.581 3.960 0.003 0.000 0.307 112 G HA3 -0.381 3.581 3.960 0.003 0.000 0.307 112 G C 0.285 175.158 174.900 -0.044 0.000 1.226 112 G CA 0.782 45.856 45.100 -0.044 0.000 0.997 112 G HN 0.717 nan 8.290 nan 0.000 0.551 113 K N 1.459 121.846 120.400 -0.021 0.000 2.397 113 K HA 0.310 4.631 4.320 0.003 0.000 0.202 113 K C 0.613 177.278 176.600 0.109 0.000 1.022 113 K CA 0.743 57.038 56.287 0.012 0.000 1.141 113 K CB 0.338 32.840 32.500 0.003 0.000 0.857 113 K HN 0.844 nan 8.250 nan 0.000 0.514 114 E N 0.864 121.113 120.200 0.081 0.000 2.197 114 E HA 0.152 4.503 4.350 0.003 0.000 0.281 114 E C -0.744 175.906 176.600 0.084 0.000 0.995 114 E CA -0.993 55.462 56.400 0.091 0.000 0.808 114 E CB 1.855 31.589 29.700 0.057 0.000 1.093 114 E HN -0.034 nan 8.360 nan 0.000 0.394 115 V N 5.512 125.486 119.914 0.099 0.000 2.415 115 V HA 0.002 4.123 4.120 0.003 0.000 0.267 115 V C 0.365 176.457 176.094 -0.003 0.000 1.042 115 V CA 0.153 62.483 62.300 0.049 0.000 1.000 115 V CB 0.877 32.711 31.823 0.020 0.000 1.015 115 V HN 0.840 nan 8.190 nan 0.000 0.478 116 V N 6.631 126.515 119.914 -0.049 0.000 3.471 116 V HA 0.288 4.410 4.120 0.003 0.000 0.258 116 V C 0.354 176.383 176.094 -0.109 0.000 1.192 116 V CA 0.985 63.194 62.300 -0.150 0.000 1.116 116 V CB -0.425 31.188 31.823 -0.350 0.000 0.792 116 V HN 1.036 nan 8.190 nan 0.000 0.459 117 H N -1.407 117.580 119.070 -0.139 0.000 3.094 117 H HA 0.448 5.005 4.556 0.002 0.000 0.335 117 H C -1.894 173.431 175.328 -0.006 0.000 1.254 117 H CA -0.867 55.148 56.048 -0.055 0.000 1.240 117 H CB 1.628 31.356 29.762 -0.058 0.000 1.936 117 H HN -0.029 nan 8.280 nan 0.000 0.536 118 F N 5.231 124.765 119.950 -0.694 0.000 2.574 118 F HA 0.593 5.121 4.527 0.002 0.000 0.313 118 F C -1.755 173.719 175.800 -0.545 0.000 1.130 118 F CA -0.679 57.014 58.000 -0.513 0.000 0.936 118 F CB 1.219 39.973 39.000 -0.409 0.000 1.219 118 F HN 0.471 nan 8.300 nan 0.000 0.445 119 I N 8.227 128.161 120.570 -1.060 0.000 2.382 119 I HA 0.362 4.533 4.170 0.003 0.000 0.285 119 I C -2.360 173.175 176.117 -0.969 0.000 1.007 119 I CA -1.959 58.886 61.300 -0.759 0.000 1.142 119 I CB 1.506 39.230 38.000 -0.459 0.000 1.289 119 I HN 0.347 nan 8.210 nan 0.000 0.453 120 P HA 0.206 nan 4.420 nan 0.000 0.279 120 P C 0.415 177.560 177.300 -0.259 0.000 1.276 120 P CA -0.618 62.334 63.100 -0.248 0.000 0.801 120 P CB 1.171 32.872 31.700 0.001 0.000 1.127 121 R N 0.548 120.995 120.500 -0.089 0.000 2.127 121 R HA -0.173 4.168 4.340 0.003 0.000 0.238 121 R C 2.177 178.479 176.300 0.002 0.000 1.134 121 R CA 1.592 57.671 56.100 -0.034 0.000 0.975 121 R CB -0.741 29.585 30.300 0.042 0.000 0.865 121 R HN 0.654 nan 8.270 nan 0.000 0.447 122 H N -1.122 117.975 119.070 0.044 0.000 2.546 122 H HA 0.040 4.597 4.556 0.002 0.000 0.277 122 H C 0.591 175.979 175.328 0.100 0.000 1.004 122 H CA 0.485 56.579 56.048 0.078 0.000 1.231 122 H CB 0.248 30.055 29.762 0.076 0.000 1.382 122 H HN 0.270 nan 8.280 nan 0.000 0.580 123 E N 0.884 120.912 120.200 -0.287 0.000 2.318 123 E HA 0.078 4.430 4.350 0.003 0.000 0.193 123 E C 2.114 178.492 176.600 -0.369 0.000 0.998 123 E CA 0.155 56.332 56.400 -0.372 0.000 0.859 123 E CB 0.535 29.983 29.700 -0.420 0.000 0.812 123 E HN 0.598 nan 8.360 nan 0.000 0.492 124 I N 0.725 121.215 120.570 -0.133 0.000 2.499 124 I HA -0.025 4.146 4.170 0.003 0.000 0.243 124 I C 1.410 177.587 176.117 0.101 0.000 1.085 124 I CA 0.040 61.307 61.300 -0.056 0.000 1.422 124 I CB 0.138 38.087 38.000 -0.084 0.000 1.165 124 I HN -0.062 nan 8.210 nan 0.000 0.440 125 E N 1.211 121.475 120.200 0.106 0.000 2.384 125 E HA 0.160 4.511 4.350 0.003 0.000 0.266 125 E C 0.729 177.438 176.600 0.182 0.000 1.012 125 E CA 0.842 57.312 56.400 0.116 0.000 0.901 125 E CB 0.437 30.188 29.700 0.084 0.000 0.967 125 E HN 0.481 nan 8.360 nan 0.000 0.435 126 G N 3.269 112.112 108.800 0.070 0.000 2.157 126 G HA2 -0.238 3.724 3.960 0.003 0.000 0.248 126 G HA3 -0.238 3.724 3.960 0.003 0.000 0.248 126 G C -0.382 174.340 174.900 -0.297 0.000 0.979 126 G CA 0.461 45.510 45.100 -0.084 0.000 0.650 126 G HN 0.716 nan 8.290 nan 0.000 0.529 127 H N -0.853 118.218 119.070 0.002 0.000 2.908 127 H HA 0.723 5.280 4.556 0.002 0.000 0.350 127 H C -0.387 174.935 175.328 -0.010 0.000 1.217 127 H CA -0.315 55.730 56.048 -0.004 0.000 1.168 127 H CB 1.674 31.430 29.762 -0.010 0.000 1.891 127 H HN 0.149 nan 8.280 nan 0.000 0.566 128 D N -0.584 119.888 120.400 0.119 0.000 2.494 128 D HA 0.138 4.779 4.640 0.003 0.000 0.259 128 D C 1.118 177.443 176.300 0.042 0.000 1.109 128 D CA -0.567 53.467 54.000 0.056 0.000 1.040 128 D CB 1.307 42.125 40.800 0.030 0.000 1.175 128 D HN 0.369 nan 8.370 nan 0.000 0.584 129 M N 0.638 120.249 119.600 0.017 0.000 2.065 129 M HA -0.111 4.371 4.480 0.003 0.000 0.259 129 M C 1.764 178.064 176.300 -0.001 0.000 1.069 129 M CA 1.894 57.195 55.300 0.002 0.000 1.110 129 M CB -0.594 32.005 32.600 -0.001 0.000 1.328 129 M HN 0.645 nan 8.290 nan 0.000 0.405 130 E N -0.408 119.796 120.200 0.005 0.000 2.114 130 E HA -0.284 4.068 4.350 0.003 0.000 0.199 130 E C 1.760 178.359 176.600 -0.002 0.000 1.008 130 E CA 2.079 58.480 56.400 0.002 0.000 0.810 130 E CB -0.137 29.568 29.700 0.008 0.000 0.739 130 E HN 0.692 nan 8.360 nan 0.000 0.456 131 E N 0.027 120.237 120.200 0.015 0.000 2.028 131 E HA -0.150 4.202 4.350 0.003 0.000 0.190 131 E C 2.301 178.873 176.600 -0.047 0.000 0.984 131 E CA 1.294 57.702 56.400 0.012 0.000 0.800 131 E CB -0.120 29.637 29.700 0.095 0.000 0.758 131 E HN 0.379 nan 8.360 nan 0.000 0.448 132 I N 0.863 121.400 120.570 -0.056 0.000 2.208 132 I HA -0.304 3.867 4.170 0.003 0.000 0.245 132 I C 2.582 178.637 176.117 -0.103 0.000 1.097 132 I CA 1.162 62.401 61.300 -0.103 0.000 1.363 132 I CB -0.238 37.710 38.000 -0.087 0.000 1.051 132 I HN 0.140 nan 8.210 nan 0.000 0.413 133 M N 0.167 119.725 119.600 -0.071 0.000 2.117 133 M HA -0.213 4.269 4.480 0.003 0.000 0.262 133 M C 2.336 178.575 176.300 -0.101 0.000 1.065 133 M CA 1.811 57.066 55.300 -0.074 0.000 1.114 133 M CB -0.332 32.248 32.600 -0.034 0.000 1.361 133 M HN 0.110 nan 8.290 nan 0.000 0.408 134 K N 0.045 120.398 120.400 -0.079 0.000 2.032 134 K HA -0.194 4.128 4.320 0.003 0.000 0.209 134 K C 1.833 178.355 176.600 -0.129 0.000 1.048 134 K CA 1.465 57.702 56.287 -0.084 0.000 0.927 134 K CB -0.394 32.075 32.500 -0.053 0.000 0.712 134 K HN 0.243 nan 8.250 nan 0.000 0.441 135 N N 1.570 120.191 118.700 -0.131 0.000 2.043 135 N HA -0.173 4.568 4.740 0.003 0.000 0.193 135 N C 1.725 177.082 175.510 -0.254 0.000 1.037 135 N CA 1.419 54.380 53.050 -0.149 0.000 0.851 135 N CB -0.335 38.081 38.487 -0.119 0.000 1.027 135 N HN 0.103 nan 8.380 nan 0.000 0.422 136 L N 0.193 121.235 121.223 -0.302 0.000 1.970 136 L HA -0.204 4.138 4.340 0.003 0.000 0.212 136 L C 2.499 178.843 176.870 -0.877 0.000 1.071 136 L CA 2.063 56.564 54.840 -0.566 0.000 0.751 136 L CB -1.041 40.746 42.059 -0.453 0.000 0.889 136 L HN 0.419 nan 8.230 nan 0.000 0.432 137 T N -2.956 111.287 114.554 -0.517 0.000 2.915 137 T HA -0.064 4.287 4.350 0.003 0.000 0.269 137 T C 1.811 176.396 174.700 -0.192 0.000 1.071 137 T CA 0.804 62.720 62.100 -0.307 0.000 1.132 137 T CB -0.312 68.523 68.868 -0.056 0.000 0.878 137 T HN 0.334 nan 8.240 nan 0.000 0.479 138 A N 1.841 124.530 122.820 -0.217 0.000 1.898 138 A HA 0.369 4.691 4.320 0.003 0.000 0.216 138 A C 2.818 180.285 177.584 -0.196 0.000 1.181 138 A CA 1.660 53.597 52.037 -0.167 0.000 0.620 138 A CB -1.355 17.550 19.000 -0.159 0.000 0.819 138 A HN 0.716 nan 8.150 nan 0.000 0.442 139 A N -0.758 121.868 122.820 -0.324 0.000 1.902 139 A HA -0.030 4.292 4.320 0.003 0.000 0.217 139 A C 2.076 179.713 177.584 0.088 0.000 1.181 139 A CA 1.369 53.255 52.037 -0.252 0.000 0.623 139 A CB -0.807 17.901 19.000 -0.486 0.000 0.818 139 A HN 0.560 nan 8.150 nan 0.000 0.443 140 F N 0.305 120.249 119.950 -0.011 0.000 2.075 140 F HA -0.215 4.314 4.527 0.003 0.000 0.297 140 F C 2.279 178.070 175.800 -0.015 0.000 1.113 140 F CA 0.712 58.718 58.000 0.011 0.000 1.218 140 F CB -0.393 38.604 39.000 -0.005 0.000 0.984 140 F HN 0.187 nan 8.300 nan 0.000 0.472 141 D N 0.750 121.237 120.400 0.145 0.000 2.149 141 D HA -0.219 4.423 4.640 0.003 0.000 0.194 141 D C 2.146 178.429 176.300 -0.028 0.000 1.001 141 D CA 1.547 55.571 54.000 0.040 0.000 0.849 141 D CB -0.554 40.243 40.800 -0.005 0.000 0.939 141 D HN 0.289 nan 8.370 nan 0.000 0.449 142 A N -0.187 122.569 122.820 -0.106 0.000 1.898 142 A HA -0.120 4.202 4.320 0.003 0.000 0.214 142 A C 1.551 178.898 177.584 -0.395 0.000 1.183 142 A CA 1.429 53.280 52.037 -0.310 0.000 0.622 142 A CB -0.403 18.296 19.000 -0.501 0.000 0.824 142 A HN 0.335 nan 8.150 nan 0.000 0.444 143 H N -3.873 115.221 119.070 0.040 0.000 2.657 143 H HA 0.446 5.004 4.556 0.002 0.000 0.262 143 H C 0.305 175.660 175.328 0.045 0.000 0.965 143 H CA 0.300 56.375 56.048 0.046 0.000 1.184 143 H CB 0.583 30.382 29.762 0.061 0.000 1.443 143 H HN 0.452 nan 8.280 nan 0.000 0.462 144 C N 0.000 119.421 119.300 0.202 0.000 2.653 144 C HA 0.000 4.462 4.460 0.003 0.000 0.325 144 C CA 0.000 59.071 59.018 0.088 0.000 1.963 144 C CB 0.000 27.757 27.740 0.029 0.000 2.134 144 C HN 0.000 nan 8.230 nan 0.000 0.568