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 3ms1_1_P DATA FIRST_RESID 1 DATA SEQUENCE MNRGALIKLV ESRYVRTDLP EFRPGDTVRV SYKVKEGNRT RIQDFEGIVI DATA SEQUENCE RIRRNGFNTT FTVRKVSYGV GVERIFPLHS PLIQKIDIVQ RGRARRAKLY DATA SEQUENCE FIRNLSDREI RRKLRADRKR IDKDRAAERA AKEEVQK 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 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 N N 2.547 121.249 118.700 0.002 0.000 2.950 2 N HA 0.162 4.902 4.740 -0.000 0.000 0.313 2 N C 0.005 175.517 175.510 0.002 0.000 1.213 2 N CA 0.322 53.374 53.050 0.002 0.000 1.184 2 N CB -0.168 38.321 38.487 0.002 0.000 1.454 2 N HN 0.346 nan 8.380 nan 0.000 0.532 3 R N -1.018 119.484 120.500 0.002 0.000 2.494 3 R HA 0.116 4.456 4.340 -0.000 0.000 0.400 3 R C 1.462 177.764 176.300 0.003 0.000 0.856 3 R CA -0.118 55.983 56.100 0.002 0.000 1.112 3 R CB -0.235 30.066 30.300 0.001 0.000 1.697 3 R HN 0.322 nan 8.270 nan 0.000 0.544 4 G N 1.177 109.980 108.800 0.004 0.000 2.547 4 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.221 4 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.221 4 G C 1.352 176.256 174.900 0.006 0.000 1.140 4 G CA 1.532 46.635 45.100 0.005 0.000 0.760 4 G HN 0.376 nan 8.290 nan 0.000 0.583 5 A N 0.340 123.164 122.820 0.007 0.000 1.841 5 A HA 0.136 4.456 4.320 -0.000 0.000 0.214 5 A C 2.373 179.959 177.584 0.003 0.000 1.195 5 A CA 1.713 53.754 52.037 0.008 0.000 0.611 5 A CB -0.646 18.360 19.000 0.009 0.000 0.835 5 A HN 0.558 nan 8.150 nan 0.000 0.443 6 L N 0.003 121.226 121.223 0.000 0.000 2.129 6 L HA -0.179 4.161 4.340 -0.000 0.000 0.212 6 L C 2.053 178.919 176.870 -0.007 0.000 1.087 6 L CA 1.593 56.430 54.840 -0.005 0.000 0.757 6 L CB -0.482 41.574 42.059 -0.004 0.000 0.896 6 L HN 0.359 nan 8.230 nan 0.000 0.434 7 I N -0.180 120.388 120.570 -0.003 0.000 2.127 7 I HA -0.313 3.857 4.170 -0.000 0.000 0.241 7 I C 2.468 178.583 176.117 -0.004 0.000 1.075 7 I CA 1.558 62.857 61.300 -0.002 0.000 1.334 7 I CB -1.187 36.814 38.000 0.001 0.000 1.040 7 I HN 0.343 nan 8.210 nan 0.000 0.405 8 K N 0.344 120.743 120.400 -0.000 0.000 2.147 8 K HA -0.085 4.235 4.320 -0.000 0.000 0.205 8 K C 2.136 178.725 176.600 -0.018 0.000 1.049 8 K CA 0.934 57.221 56.287 0.001 0.000 0.936 8 K CB -0.120 32.389 32.500 0.016 0.000 0.722 8 K HN 0.278 nan 8.250 nan 0.000 0.446 9 L N 0.347 121.556 121.223 -0.023 0.000 2.217 9 L HA -0.129 4.211 4.340 -0.000 0.000 0.211 9 L C 2.152 178.982 176.870 -0.067 0.000 1.107 9 L CA 0.471 55.281 54.840 -0.052 0.000 0.783 9 L CB -0.272 41.767 42.059 -0.033 0.000 0.919 9 L HN -0.000 nan 8.230 nan 0.000 0.442 10 V N 0.038 119.929 119.914 -0.039 0.000 2.233 10 V HA -0.297 3.823 4.120 -0.000 0.000 0.247 10 V C 2.344 178.422 176.094 -0.027 0.000 1.050 10 V CA 1.891 64.172 62.300 -0.031 0.000 1.010 10 V CB -0.400 31.415 31.823 -0.015 0.000 0.637 10 V HN 0.384 nan 8.190 nan 0.000 0.444 11 E N 0.474 120.667 120.200 -0.012 0.000 2.171 11 E HA -0.154 4.196 4.350 -0.000 0.000 0.197 11 E C 1.566 178.176 176.600 0.016 0.000 0.997 11 E CA 1.138 57.556 56.400 0.029 0.000 0.810 11 E CB -0.308 29.395 29.700 0.005 0.000 0.738 11 E HN 0.469 nan 8.360 nan 0.000 0.467 12 S N 0.965 116.577 115.700 -0.147 0.000 3.864 12 S HA 0.027 4.497 4.470 -0.000 0.000 0.202 12 S C 0.875 175.329 174.600 -0.244 0.000 1.402 12 S CA -0.087 57.876 58.200 -0.395 0.000 1.072 12 S CB -0.385 62.483 63.200 -0.552 0.000 1.383 12 S HN 0.292 nan 8.310 nan 0.000 0.458 13 R N -0.540 119.931 120.500 -0.050 0.000 2.334 13 R HA 0.126 4.466 4.340 -0.000 0.000 0.216 13 R C 0.148 176.379 176.300 -0.115 0.000 0.905 13 R CA 0.183 56.222 56.100 -0.101 0.000 1.064 13 R CB -0.364 29.862 30.300 -0.122 0.000 1.046 13 R HN 0.346 nan 8.270 nan 0.000 0.508 14 Y N 2.258 122.431 120.300 -0.212 0.000 2.584 14 Y HA 0.026 4.576 4.550 -0.000 0.000 0.317 14 Y C 1.325 177.213 175.900 -0.020 0.000 1.208 14 Y CA -0.710 57.343 58.100 -0.079 0.000 1.299 14 Y CB -0.689 37.774 38.460 0.004 0.000 1.047 14 Y HN -0.035 nan 8.280 nan 0.000 0.506 15 V N -0.901 119.010 119.914 -0.005 0.000 3.376 15 V HA 0.426 4.546 4.120 -0.000 0.000 0.303 15 V C 0.279 176.524 176.094 0.252 0.000 1.100 15 V CA -1.048 61.291 62.300 0.066 0.000 1.126 15 V CB 1.142 32.916 31.823 -0.082 0.000 1.085 15 V HN 0.118 nan 8.190 nan 0.000 0.480 16 R N 0.431 121.202 120.500 0.452 0.000 2.604 16 R HA 0.460 4.800 4.340 -0.000 0.000 0.270 16 R C 0.035 176.464 176.300 0.214 0.000 1.052 16 R CA 0.141 56.399 56.100 0.264 0.000 0.902 16 R CB 1.486 31.919 30.300 0.223 0.000 1.233 16 R HN 0.951 nan 8.270 nan 0.000 0.455 17 T N -0.600 114.030 114.554 0.125 0.000 3.003 17 T HA -0.032 4.318 4.350 -0.000 0.000 0.261 17 T C 0.726 175.460 174.700 0.056 0.000 1.003 17 T CA 0.527 62.683 62.100 0.093 0.000 0.917 17 T CB 0.201 69.116 68.868 0.077 0.000 1.084 17 T HN 0.586 nan 8.240 nan 0.000 0.522 18 D N 1.373 121.802 120.400 0.049 0.000 2.354 18 D HA -0.070 4.570 4.640 -0.000 0.000 0.216 18 D C 0.539 176.844 176.300 0.009 0.000 0.970 18 D CA 0.340 54.355 54.000 0.026 0.000 0.905 18 D CB -0.472 40.343 40.800 0.024 0.000 0.903 18 D HN 0.441 nan 8.370 nan 0.000 0.508 19 L N 1.361 122.590 121.223 0.011 0.000 2.313 19 L HA 0.334 4.674 4.340 -0.000 0.000 0.282 19 L C -1.873 175.005 176.870 0.013 0.000 1.092 19 L CA -1.882 52.950 54.840 -0.015 0.000 0.831 19 L CB 0.471 42.519 42.059 -0.019 0.000 1.159 19 L HN -0.229 nan 8.230 nan 0.000 0.442 20 P HA 0.166 nan 4.420 nan 0.000 0.275 20 P C -0.596 176.795 177.300 0.152 0.000 1.270 20 P CA -0.629 62.488 63.100 0.028 0.000 0.791 20 P CB 0.523 32.208 31.700 -0.024 0.000 1.089 21 E N -0.168 120.121 120.200 0.148 0.000 2.371 21 E HA 0.514 4.864 4.350 -0.000 0.000 0.257 21 E C -0.688 176.144 176.600 0.386 0.000 1.134 21 E CA -0.209 56.306 56.400 0.191 0.000 0.919 21 E CB 0.283 30.017 29.700 0.057 0.000 1.025 21 E HN 0.441 nan 8.360 nan 0.000 0.438 22 F N -2.096 117.785 119.950 -0.114 0.000 2.656 22 F HA 0.403 4.930 4.527 -0.000 0.000 0.317 22 F C -1.143 174.590 175.800 -0.112 0.000 1.016 22 F CA -1.164 56.764 58.000 -0.121 0.000 1.097 22 F CB 0.693 39.589 39.000 -0.172 0.000 1.360 22 F HN 0.164 nan 8.300 nan 0.000 0.593 23 R N 2.814 123.257 120.500 -0.094 0.000 2.787 23 R HA 0.628 4.968 4.340 -0.000 0.000 0.271 23 R C -2.742 173.523 176.300 -0.059 0.000 0.993 23 R CA -2.189 53.827 56.100 -0.140 0.000 0.993 23 R CB 1.874 32.118 30.300 -0.092 0.000 1.155 23 R HN 0.345 nan 8.270 nan 0.000 0.486 24 P HA -0.071 nan 4.420 nan 0.000 0.265 24 P C 0.352 177.642 177.300 -0.017 0.000 1.187 24 P CA 0.745 63.822 63.100 -0.039 0.000 0.766 24 P CB 0.520 32.185 31.700 -0.058 0.000 0.820 25 G N 1.327 110.118 108.800 -0.015 0.000 2.144 25 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.218 25 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.218 25 G C -0.703 174.203 174.900 0.011 0.000 0.988 25 G CA 0.078 45.175 45.100 -0.005 0.000 0.659 25 G HN 0.789 nan 8.290 nan 0.000 0.522 26 D N -0.162 120.252 120.400 0.023 0.000 2.787 26 D HA 0.592 5.232 4.640 -0.000 0.000 0.246 26 D C 0.052 176.373 176.300 0.035 0.000 1.150 26 D CA -0.105 53.913 54.000 0.029 0.000 0.864 26 D CB 1.269 42.091 40.800 0.036 0.000 1.481 26 D HN 0.158 nan 8.370 nan 0.000 0.509 27 T N 0.353 114.917 114.554 0.017 0.000 2.900 27 T HA 0.489 4.839 4.350 -0.000 0.000 0.307 27 T C -0.466 174.233 174.700 -0.002 0.000 1.065 27 T CA -0.211 61.894 62.100 0.009 0.000 1.105 27 T CB 0.489 69.351 68.868 -0.009 0.000 0.979 27 T HN 0.579 nan 8.240 nan 0.000 0.544 28 V N 5.479 125.388 119.914 -0.007 0.000 2.966 28 V HA 0.613 4.733 4.120 -0.000 0.000 0.288 28 V C -1.476 174.600 176.094 -0.031 0.000 1.380 28 V CA -0.961 61.309 62.300 -0.049 0.000 0.966 28 V CB 2.157 33.911 31.823 -0.115 0.000 1.115 28 V HN 1.155 nan 8.190 nan 0.000 0.436 29 R N 5.012 125.477 120.500 -0.058 0.000 2.514 29 R HA 0.888 5.228 4.340 -0.000 0.000 0.301 29 R C -0.977 175.282 176.300 -0.067 0.000 0.962 29 R CA -0.530 55.553 56.100 -0.029 0.000 0.882 29 R CB 1.994 32.273 30.300 -0.035 0.000 1.143 29 R HN 1.111 nan 8.270 nan 0.000 0.452 30 V N -0.349 119.531 119.914 -0.055 0.000 2.628 30 V HA 0.580 4.700 4.120 -0.000 0.000 0.306 30 V C -0.354 175.695 176.094 -0.075 0.000 1.045 30 V CA -0.793 61.416 62.300 -0.151 0.000 0.905 30 V CB 1.958 33.550 31.823 -0.383 0.000 0.997 30 V HN 0.812 nan 8.190 nan 0.000 0.436 31 S N 3.796 119.468 115.700 -0.048 0.000 2.475 31 S HA 0.629 5.099 4.470 -0.000 0.000 0.281 31 S C -0.999 173.663 174.600 0.103 0.000 1.198 31 S CA -0.189 58.027 58.200 0.026 0.000 1.063 31 S CB 0.602 63.811 63.200 0.015 0.000 0.972 31 S HN 0.781 nan 8.310 nan 0.000 0.486 32 Y N 2.208 122.482 120.300 -0.045 0.000 2.409 32 Y HA 0.330 4.880 4.550 -0.000 0.000 0.343 32 Y C 0.084 175.985 175.900 0.002 0.000 0.973 32 Y CA -1.647 56.436 58.100 -0.029 0.000 1.064 32 Y CB 1.106 39.565 38.460 -0.001 0.000 1.207 32 Y HN 0.525 nan 8.280 nan 0.000 0.452 33 K N 5.003 125.240 120.400 -0.271 0.000 2.449 33 K HA 0.218 4.538 4.320 -0.000 0.000 0.237 33 K C -0.706 175.694 176.600 -0.333 0.000 1.265 33 K CA -0.061 56.077 56.287 -0.248 0.000 1.193 33 K CB -0.325 32.054 32.500 -0.201 0.000 1.515 33 K HN 0.279 nan 8.250 nan 0.000 0.259 34 V N 3.156 122.952 119.914 -0.198 0.000 2.555 34 V HA -0.002 4.118 4.120 -0.000 0.000 0.286 34 V C 0.413 176.462 176.094 -0.074 0.000 1.044 34 V CA -0.479 61.747 62.300 -0.124 0.000 1.026 34 V CB 0.480 32.309 31.823 0.011 0.000 0.981 34 V HN 0.538 nan 8.190 nan 0.000 0.480 35 K N 3.429 123.788 120.400 -0.068 0.000 2.258 35 K HA 0.510 4.830 4.320 -0.000 0.000 0.284 35 K C -0.078 176.512 176.600 -0.017 0.000 1.051 35 K CA -0.549 55.714 56.287 -0.040 0.000 0.923 35 K CB 1.705 34.180 32.500 -0.041 0.000 1.046 35 K HN 0.523 nan 8.250 nan 0.000 0.474 36 E N 2.663 122.858 120.200 -0.009 0.000 4.616 36 E HA 0.133 4.483 4.350 -0.000 0.000 0.487 36 E C 1.662 178.262 176.600 -0.000 0.000 1.290 36 E CA 0.917 57.317 56.400 0.000 0.000 3.081 36 E CB -0.355 29.347 29.700 0.003 0.000 1.792 36 E HN 0.746 nan 8.360 nan 0.000 0.672 37 G N -0.283 108.519 108.800 0.003 0.000 2.485 37 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.221 37 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.221 37 G C 0.854 175.753 174.900 -0.000 0.000 1.115 37 G CA 1.776 46.878 45.100 0.002 0.000 0.751 37 G HN 0.542 nan 8.290 nan 0.000 0.567 38 N N -1.375 117.323 118.700 -0.002 0.000 2.050 38 N HA -0.044 4.696 4.740 -0.000 0.000 0.293 38 N C 1.033 176.538 175.510 -0.007 0.000 1.155 38 N CA 0.361 53.408 53.050 -0.004 0.000 0.731 38 N CB 0.115 38.600 38.487 -0.002 0.000 1.741 38 N HN 0.519 nan 8.380 nan 0.000 0.662 39 R N 1.043 121.539 120.500 -0.006 0.000 2.879 39 R HA 0.674 5.014 4.340 -0.000 0.000 0.219 39 R C -0.573 175.719 176.300 -0.014 0.000 1.167 39 R CA 0.084 56.179 56.100 -0.008 0.000 1.062 39 R CB -0.527 29.770 30.300 -0.004 0.000 1.093 39 R HN -0.088 nan 8.270 nan 0.000 0.510 40 T N -0.688 113.858 114.554 -0.014 0.000 2.916 40 T HA 0.526 4.876 4.350 -0.000 0.000 0.305 40 T C -0.883 173.807 174.700 -0.017 0.000 1.119 40 T CA -0.872 61.214 62.100 -0.023 0.000 1.008 40 T CB 1.899 70.749 68.868 -0.029 0.000 1.129 40 T HN 0.395 nan 8.240 nan 0.000 0.480 41 R N 0.973 121.461 120.500 -0.020 0.000 2.909 41 R HA 0.610 4.950 4.340 -0.000 0.000 0.262 41 R C -1.567 174.730 176.300 -0.006 0.000 1.095 41 R CA -0.856 55.240 56.100 -0.006 0.000 0.965 41 R CB 1.322 31.625 30.300 0.005 0.000 1.300 41 R HN 0.783 nan 8.270 nan 0.000 0.442 42 I N -0.189 120.389 120.570 0.014 0.000 2.521 42 I HA 0.420 4.590 4.170 -0.000 0.000 0.277 42 I C -0.309 175.844 176.117 0.060 0.000 1.054 42 I CA -0.723 60.596 61.300 0.031 0.000 1.117 42 I CB 1.735 39.749 38.000 0.025 0.000 1.217 42 I HN 0.311 nan 8.210 nan 0.000 0.469 43 Q N 4.608 124.467 119.800 0.098 0.000 2.295 43 Q HA 0.197 4.537 4.340 -0.000 0.000 0.259 43 Q C -0.894 175.192 176.000 0.145 0.000 0.976 43 Q CA -0.299 55.578 55.803 0.123 0.000 0.923 43 Q CB 1.012 29.844 28.738 0.157 0.000 1.185 43 Q HN 0.608 nan 8.270 nan 0.000 0.410 44 D N 3.186 123.652 120.400 0.109 0.000 2.313 44 D HA 0.247 4.886 4.640 -0.000 0.000 0.247 44 D C -1.229 175.174 176.300 0.172 0.000 1.094 44 D CA 0.184 54.244 54.000 0.101 0.000 0.925 44 D CB 0.589 41.416 40.800 0.045 0.000 1.188 44 D HN 0.441 nan 8.370 nan 0.000 0.430 45 F N 1.163 121.101 119.950 -0.021 0.000 2.902 45 F HA 0.204 4.731 4.527 0.000 0.000 0.368 45 F C -0.602 175.189 175.800 -0.014 0.000 1.202 45 F CA -0.857 57.142 58.000 -0.003 0.000 1.109 45 F CB 1.193 40.216 39.000 0.039 0.000 1.418 45 F HN 0.055 nan 8.300 nan 0.000 0.527 46 E N 3.701 123.699 120.200 -0.336 0.000 2.194 46 E HA 0.665 5.015 4.350 -0.000 0.000 0.284 46 E C -0.144 176.230 176.600 -0.377 0.000 1.035 46 E CA 0.018 56.267 56.400 -0.251 0.000 0.836 46 E CB 1.093 30.688 29.700 -0.174 0.000 1.070 46 E HN 0.865 nan 8.360 nan 0.000 0.401 47 G N 2.833 111.531 108.800 -0.170 0.000 2.387 47 G HA2 0.341 4.301 3.960 -0.000 0.000 0.294 47 G HA3 0.341 4.301 3.960 -0.000 0.000 0.294 47 G C -1.370 173.549 174.900 0.033 0.000 1.509 47 G CA -0.961 44.078 45.100 -0.102 0.000 0.806 47 G HN 0.398 nan 8.290 nan 0.000 0.546 48 I N 0.330 120.919 120.570 0.032 0.000 2.638 48 I HA 0.378 4.548 4.170 -0.000 0.000 0.286 48 I C 0.921 177.094 176.117 0.094 0.000 1.088 48 I CA -0.536 60.790 61.300 0.044 0.000 1.397 48 I CB 1.656 39.658 38.000 0.003 0.000 1.414 48 I HN 0.300 nan 8.210 nan 0.000 0.566 49 V N 6.804 126.778 119.914 0.100 0.000 2.488 49 V HA 0.184 4.304 4.120 -0.000 0.000 0.277 49 V C 0.562 176.674 176.094 0.029 0.000 1.046 49 V CA 0.343 62.725 62.300 0.137 0.000 0.986 49 V CB 0.835 32.768 31.823 0.184 0.000 0.989 49 V HN 0.669 nan 8.190 nan 0.000 0.475 50 I N 5.767 126.338 120.570 0.002 0.000 3.445 50 I HA 0.377 4.547 4.170 -0.000 0.000 0.288 50 I C 1.034 177.035 176.117 -0.193 0.000 1.198 50 I CA 0.731 61.941 61.300 -0.151 0.000 1.417 50 I CB -0.061 37.818 38.000 -0.201 0.000 1.205 50 I HN 0.674 nan 8.210 nan 0.000 0.448 51 R N 0.961 121.417 120.500 -0.074 0.000 2.698 51 R HA 0.613 4.953 4.340 -0.000 0.000 0.275 51 R C -1.815 174.523 176.300 0.063 0.000 1.001 51 R CA -0.534 55.532 56.100 -0.056 0.000 0.896 51 R CB 1.840 32.102 30.300 -0.064 0.000 1.218 51 R HN -0.006 nan 8.270 nan 0.000 0.462 52 I N 4.101 124.688 120.570 0.028 0.000 2.521 52 I HA 0.292 4.462 4.170 -0.000 0.000 0.277 52 I C 0.007 176.146 176.117 0.037 0.000 1.054 52 I CA -0.591 60.742 61.300 0.055 0.000 1.117 52 I CB 1.705 39.653 38.000 -0.085 0.000 1.217 52 I HN 0.507 nan 8.210 nan 0.000 0.469 53 R N 6.845 127.386 120.500 0.068 0.000 2.878 53 R HA 0.243 4.583 4.340 -0.000 0.000 0.239 53 R C -0.112 176.212 176.300 0.040 0.000 1.515 53 R CA -0.428 55.698 56.100 0.043 0.000 1.210 53 R CB 0.080 30.400 30.300 0.034 0.000 1.209 53 R HN 0.531 nan 8.270 nan 0.000 0.610 54 R N 2.163 122.678 120.500 0.025 0.000 2.537 54 R HA 0.003 4.343 4.340 -0.000 0.000 0.280 54 R C 0.006 176.327 176.300 0.034 0.000 1.058 54 R CA 0.091 56.208 56.100 0.028 0.000 1.057 54 R CB 0.376 30.681 30.300 0.009 0.000 0.973 54 R HN 0.451 nan 8.270 nan 0.000 0.438 55 N N 0.743 119.473 118.700 0.049 0.000 2.861 55 N HA 0.084 4.824 4.740 -0.000 0.000 0.203 55 N C -0.003 175.551 175.510 0.074 0.000 1.339 55 N CA 0.824 53.902 53.050 0.048 0.000 1.208 55 N CB 0.290 38.796 38.487 0.030 0.000 1.579 55 N HN 0.839 nan 8.380 nan 0.000 0.583 56 G N 1.287 110.142 108.800 0.092 0.000 2.622 56 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.307 56 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.307 56 G C 0.387 175.414 174.900 0.210 0.000 1.226 56 G CA 0.323 45.501 45.100 0.130 0.000 0.997 56 G HN 0.470 nan 8.290 nan 0.000 0.551 57 F N 3.556 123.520 119.950 0.024 0.000 2.380 57 F HA 0.267 4.793 4.527 -0.000 0.000 0.295 57 F C 2.029 177.878 175.800 0.082 0.000 1.292 57 F CA 0.992 58.996 58.000 0.008 0.000 1.248 57 F CB 0.191 39.151 39.000 -0.067 0.000 1.338 57 F HN 1.067 nan 8.300 nan 0.000 0.524 58 N N 0.380 118.481 118.700 -0.997 0.000 2.654 58 N HA -0.293 4.447 4.740 -0.000 0.000 0.248 58 N C -0.251 175.149 175.510 -0.183 0.000 1.116 58 N CA 0.519 53.186 53.050 -0.639 0.000 0.730 58 N CB -2.343 35.841 38.487 -0.506 0.000 1.040 58 N HN 0.557 nan 8.380 nan 0.000 0.548 59 T N 0.932 115.473 114.554 -0.022 0.000 2.743 59 T HA 0.200 4.550 4.350 -0.000 0.000 0.290 59 T C 1.071 175.831 174.700 0.100 0.000 0.908 59 T CA 0.374 62.508 62.100 0.057 0.000 1.092 59 T CB 0.422 69.356 68.868 0.109 0.000 0.882 59 T HN 0.407 nan 8.240 nan 0.000 0.531 60 T N 2.952 117.540 114.554 0.057 0.000 2.770 60 T HA 0.696 5.046 4.350 -0.000 0.000 0.281 60 T C -0.252 174.571 174.700 0.206 0.000 0.981 60 T CA -0.716 61.413 62.100 0.049 0.000 0.955 60 T CB 0.558 69.383 68.868 -0.071 0.000 1.060 60 T HN 0.803 nan 8.240 nan 0.000 0.531 61 F N -2.198 117.781 119.950 0.050 0.000 2.708 61 F HA 0.617 5.144 4.527 -0.000 0.000 0.309 61 F C -0.662 175.182 175.800 0.074 0.000 1.120 61 F CA -0.942 57.102 58.000 0.074 0.000 0.978 61 F CB 0.942 40.040 39.000 0.163 0.000 1.283 61 F HN 0.938 nan 8.300 nan 0.000 0.439 62 T N 0.161 114.818 114.554 0.172 0.000 2.940 62 T HA 0.883 5.233 4.350 -0.000 0.000 0.288 62 T C -1.432 173.396 174.700 0.213 0.000 1.033 62 T CA -0.797 61.326 62.100 0.038 0.000 1.033 62 T CB 1.810 70.666 68.868 -0.019 0.000 1.079 62 T HN 0.958 nan 8.240 nan 0.000 0.496 63 V N 1.810 121.826 119.914 0.169 0.000 2.668 63 V HA 0.625 4.745 4.120 -0.000 0.000 0.304 63 V C -0.267 176.005 176.094 0.297 0.000 1.071 63 V CA -0.994 61.493 62.300 0.312 0.000 0.894 63 V CB 1.842 34.005 31.823 0.566 0.000 1.008 63 V HN 1.072 nan 8.190 nan 0.000 0.425 64 R N 3.927 124.546 120.500 0.200 0.000 2.637 64 R HA 0.835 5.175 4.340 -0.000 0.000 0.291 64 R C -0.907 175.443 176.300 0.082 0.000 0.963 64 R CA -0.646 55.542 56.100 0.146 0.000 0.901 64 R CB 1.877 32.213 30.300 0.059 0.000 1.160 64 R HN 0.899 nan 8.270 nan 0.000 0.457 65 K N 0.985 121.408 120.400 0.038 0.000 2.551 65 K HA 0.331 4.651 4.320 -0.000 0.000 0.269 65 K C -1.509 175.058 176.600 -0.055 0.000 0.949 65 K CA -1.013 55.230 56.287 -0.074 0.000 0.849 65 K CB 1.867 34.199 32.500 -0.280 0.000 1.411 65 K HN 0.220 nan 8.250 nan 0.000 0.432 66 V N 1.259 121.140 119.914 -0.056 0.000 2.686 66 V HA 0.358 4.478 4.120 -0.000 0.000 0.295 66 V C -0.269 175.791 176.094 -0.058 0.000 1.055 66 V CA -0.186 62.096 62.300 -0.029 0.000 1.050 66 V CB 1.221 33.041 31.823 -0.004 0.000 0.984 66 V HN 0.808 nan 8.190 nan 0.000 0.482 67 S N 4.098 119.774 115.700 -0.039 0.000 2.461 67 S HA 0.417 4.887 4.470 -0.000 0.000 0.216 67 S C -0.584 174.015 174.600 -0.003 0.000 1.201 67 S CA -0.499 57.625 58.200 -0.126 0.000 1.171 67 S CB -0.099 62.972 63.200 -0.214 0.000 1.169 67 S HN 0.745 nan 8.310 nan 0.000 0.456 68 Y N 2.106 122.401 120.300 -0.009 0.000 3.125 68 Y HA -0.338 4.212 4.550 0.000 0.000 0.200 68 Y C 1.539 177.439 175.900 0.001 0.000 1.373 68 Y CA 0.410 58.508 58.100 -0.003 0.000 1.180 68 Y CB -1.665 36.796 38.460 0.002 0.000 1.381 68 Y HN 1.202 nan 8.280 nan 0.000 0.501 69 G N -1.473 107.414 108.800 0.146 0.000 2.304 69 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.252 69 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.252 69 G C -0.034 174.902 174.900 0.061 0.000 1.014 69 G CA 0.081 45.230 45.100 0.082 0.000 0.619 69 G HN 0.500 nan 8.290 nan 0.000 0.525 70 V N 1.670 121.622 119.914 0.062 0.000 2.427 70 V HA 0.677 4.797 4.120 -0.000 0.000 0.286 70 V C 1.027 177.135 176.094 0.022 0.000 1.034 70 V CA -0.032 62.291 62.300 0.038 0.000 0.893 70 V CB 1.510 33.354 31.823 0.036 0.000 0.982 70 V HN 0.829 nan 8.190 nan 0.000 0.452 71 G N 4.151 112.965 108.800 0.023 0.000 2.356 71 G HA2 0.494 4.454 3.960 -0.000 0.000 0.300 71 G HA3 0.494 4.454 3.960 -0.000 0.000 0.300 71 G C -0.565 174.356 174.900 0.035 0.000 1.107 71 G CA -0.147 44.967 45.100 0.023 0.000 0.960 71 G HN 0.519 nan 8.290 nan 0.000 0.418 72 V N 2.920 122.867 119.914 0.054 0.000 2.612 72 V HA 0.446 4.566 4.120 -0.000 0.000 0.301 72 V C -0.082 176.100 176.094 0.147 0.000 1.046 72 V CA -0.715 61.640 62.300 0.092 0.000 0.946 72 V CB 1.798 33.699 31.823 0.129 0.000 1.003 72 V HN 0.800 nan 8.190 nan 0.000 0.459 73 E N 3.637 123.882 120.200 0.074 0.000 2.210 73 E HA 0.603 4.953 4.350 -0.000 0.000 0.266 73 E C -0.974 175.541 176.600 -0.141 0.000 0.883 73 E CA -0.805 55.615 56.400 0.033 0.000 0.761 73 E CB 2.653 32.355 29.700 0.004 0.000 1.156 73 E HN 0.445 nan 8.360 nan 0.000 0.412 74 R N 2.540 122.855 120.500 -0.308 0.000 2.476 74 R HA 0.392 4.732 4.340 -0.000 0.000 0.305 74 R C -0.994 174.744 176.300 -0.936 0.000 0.965 74 R CA -0.907 54.733 56.100 -0.767 0.000 0.867 74 R CB 1.167 30.707 30.300 -1.267 0.000 1.176 74 R HN 0.420 nan 8.270 nan 0.000 0.447 75 I N 4.266 124.312 120.570 -0.874 0.000 2.342 75 I HA 0.318 4.488 4.170 -0.000 0.000 0.291 75 I C -0.480 174.992 176.117 -1.074 0.000 1.010 75 I CA 0.079 60.924 61.300 -0.758 0.000 1.308 75 I CB 0.585 38.335 38.000 -0.416 0.000 1.400 75 I HN 0.355 nan 8.210 nan 0.000 0.488 76 F N 6.440 125.903 119.950 -0.811 0.000 2.532 76 F HA 0.563 5.090 4.527 -0.000 0.000 0.321 76 F C -2.254 173.164 175.800 -0.638 0.000 1.089 76 F CA -2.500 55.012 58.000 -0.812 0.000 0.926 76 F CB 1.482 39.862 39.000 -1.034 0.000 1.168 76 F HN 0.257 nan 8.300 nan 0.000 0.459 77 P HA 0.152 nan 4.420 nan 0.000 0.276 77 P C 0.748 178.123 177.300 0.124 0.000 1.235 77 P CA -0.088 62.998 63.100 -0.025 0.000 0.772 77 P CB 1.007 32.696 31.700 -0.018 0.000 0.871 78 L N 3.390 124.739 121.223 0.210 0.000 1.955 78 L HA -0.191 4.149 4.340 -0.000 0.000 0.213 78 L C 1.028 177.941 176.870 0.072 0.000 1.072 78 L CA 1.771 56.759 54.840 0.246 0.000 0.755 78 L CB -0.513 41.604 42.059 0.097 0.000 0.888 78 L HN 0.558 nan 8.230 nan 0.000 0.432 79 H N -1.109 118.073 119.070 0.187 0.000 2.842 79 H HA 0.081 4.637 4.556 0.000 0.000 0.312 79 H C 0.328 175.791 175.328 0.226 0.000 1.137 79 H CA -0.167 56.037 56.048 0.260 0.000 1.176 79 H CB -0.235 29.837 29.762 0.518 0.000 1.361 79 H HN 0.039 nan 8.280 nan 0.000 0.557 80 S N 1.400 117.242 115.700 0.237 0.000 2.474 80 S HA 0.076 4.546 4.470 -0.000 0.000 0.276 80 S C -1.350 173.378 174.600 0.212 0.000 1.227 80 S CA -1.489 56.841 58.200 0.217 0.000 1.050 80 S CB 0.722 64.052 63.200 0.215 0.000 0.939 80 S HN 0.196 nan 8.310 nan 0.000 0.490 81 P HA -0.023 nan 4.420 nan 0.000 0.222 81 P C 0.957 178.321 177.300 0.105 0.000 1.147 81 P CA 0.871 64.062 63.100 0.152 0.000 0.790 81 P CB 0.084 31.873 31.700 0.148 0.000 0.780 82 L N -1.412 119.877 121.223 0.110 0.000 2.478 82 L HA 0.042 4.382 4.340 -0.000 0.000 0.223 82 L C 1.048 177.989 176.870 0.119 0.000 1.140 82 L CA 0.160 55.003 54.840 0.006 0.000 0.842 82 L CB -0.517 41.421 42.059 -0.201 0.000 0.953 82 L HN -0.054 nan 8.230 nan 0.000 0.452 83 I N 1.030 121.740 120.570 0.232 0.000 2.372 83 I HA -0.078 4.092 4.170 -0.000 0.000 0.298 83 I C 1.295 177.465 176.117 0.088 0.000 1.137 83 I CA -0.154 61.262 61.300 0.193 0.000 1.314 83 I CB 0.859 38.925 38.000 0.111 0.000 1.444 83 I HN 0.193 nan 8.210 nan 0.000 0.541 84 Q N 6.808 126.651 119.800 0.070 0.000 1.917 84 Q HA -0.049 4.291 4.340 -0.000 0.000 0.205 84 Q C -0.134 175.870 176.000 0.007 0.000 0.988 84 Q CA 1.932 57.753 55.803 0.030 0.000 0.851 84 Q CB 0.291 29.042 28.738 0.022 0.000 0.916 84 Q HN 0.516 nan 8.270 nan 0.000 0.424 85 K N 0.415 120.808 120.400 -0.012 0.000 2.668 85 K HA 0.308 4.628 4.320 -0.000 0.000 0.246 85 K C -1.355 175.198 176.600 -0.078 0.000 0.976 85 K CA -0.386 55.878 56.287 -0.038 0.000 0.902 85 K CB 1.767 34.250 32.500 -0.028 0.000 1.172 85 K HN 0.272 nan 8.250 nan 0.000 0.452 86 I N 3.106 123.603 120.570 -0.122 0.000 2.337 86 I HA 0.198 4.368 4.170 -0.000 0.000 0.291 86 I C -1.163 174.839 176.117 -0.192 0.000 1.046 86 I CA 0.245 61.423 61.300 -0.203 0.000 1.324 86 I CB 0.485 38.288 38.000 -0.328 0.000 1.409 86 I HN 0.630 nan 8.210 nan 0.000 0.494 87 D N 7.335 127.638 120.400 -0.162 0.000 2.375 87 D HA 0.347 4.987 4.640 -0.000 0.000 0.247 87 D C -0.033 176.191 176.300 -0.127 0.000 1.061 87 D CA -0.333 53.594 54.000 -0.122 0.000 0.834 87 D CB 2.236 42.990 40.800 -0.076 0.000 1.247 87 D HN 0.423 nan 8.370 nan 0.000 0.489 88 I N 2.462 122.966 120.570 -0.110 0.000 2.779 88 I HA 0.184 4.354 4.170 -0.000 0.000 0.285 88 I C 0.488 176.574 176.117 -0.052 0.000 1.134 88 I CA 0.448 61.699 61.300 -0.081 0.000 1.398 88 I CB 1.473 39.442 38.000 -0.052 0.000 1.404 88 I HN 0.283 nan 8.210 nan 0.000 0.587 89 V N 4.396 124.287 119.914 -0.038 0.000 3.221 89 V HA 0.424 4.544 4.120 -0.000 0.000 0.254 89 V C -0.709 175.375 176.094 -0.017 0.000 1.586 89 V CA 0.629 62.912 62.300 -0.028 0.000 1.074 89 V CB 0.129 31.933 31.823 -0.032 0.000 0.912 89 V HN 0.889 nan 8.190 nan 0.000 0.426 90 Q N 0.960 120.753 119.800 -0.011 0.000 2.599 90 Q HA 0.418 4.758 4.340 -0.000 0.000 0.248 90 Q C -1.398 174.605 176.000 0.005 0.000 0.964 90 Q CA -0.237 55.564 55.803 -0.003 0.000 1.011 90 Q CB 1.294 30.029 28.738 -0.004 0.000 1.592 90 Q HN 0.499 nan 8.270 nan 0.000 0.443 91 R N 1.317 121.822 120.500 0.009 0.000 2.732 91 R HA 0.948 5.288 4.340 -0.000 0.000 0.278 91 R C -0.276 176.033 176.300 0.013 0.000 0.976 91 R CA -0.677 55.432 56.100 0.015 0.000 0.963 91 R CB 2.131 32.441 30.300 0.017 0.000 1.150 91 R HN 0.712 nan 8.270 nan 0.000 0.478 92 G N 0.590 109.400 108.800 0.016 0.000 2.694 92 G HA2 0.348 4.308 3.960 -0.000 0.000 0.290 92 G HA3 0.348 4.308 3.960 -0.000 0.000 0.290 92 G C -1.412 173.500 174.900 0.021 0.000 1.386 92 G CA -0.913 44.198 45.100 0.018 0.000 0.872 92 G HN 0.326 nan 8.290 nan 0.000 0.475 93 R N 0.503 121.019 120.500 0.026 0.000 2.446 93 R HA 0.414 4.754 4.340 -0.000 0.000 0.325 93 R C 1.260 177.584 176.300 0.041 0.000 0.997 93 R CA 0.970 57.087 56.100 0.029 0.000 1.010 93 R CB 0.260 30.578 30.300 0.029 0.000 0.946 93 R HN 0.620 nan 8.270 nan 0.000 0.422 94 A N 4.316 127.155 122.820 0.032 0.000 1.821 94 A HA -0.060 4.260 4.320 -0.000 0.000 0.215 94 A C 1.277 178.899 177.584 0.064 0.000 1.214 94 A CA 1.431 53.491 52.037 0.039 0.000 0.608 94 A CB -0.303 18.707 19.000 0.017 0.000 0.862 94 A HN 0.826 nan 8.150 nan 0.000 0.448 95 R N -2.103 118.424 120.500 0.044 0.000 3.977 95 R HA -0.179 4.161 4.340 -0.000 0.000 0.428 95 R C 0.166 176.499 176.300 0.055 0.000 1.079 95 R CA 1.938 58.063 56.100 0.041 0.000 1.269 95 R CB -1.627 28.697 30.300 0.040 0.000 1.856 95 R HN 0.886 nan 8.270 nan 0.000 0.551 96 R N -2.496 118.047 120.500 0.072 0.000 2.728 96 R HA 0.558 4.898 4.340 -0.000 0.000 0.259 96 R C 0.144 176.480 176.300 0.061 0.000 1.057 96 R CA 0.060 56.214 56.100 0.090 0.000 0.908 96 R CB 0.245 30.652 30.300 0.178 0.000 1.259 96 R HN 0.043 nan 8.270 nan 0.000 0.472 97 A N 2.695 125.541 122.820 0.045 0.000 1.935 97 A HA 0.173 4.493 4.320 -0.000 0.000 0.211 97 A C -0.212 177.356 177.584 -0.027 0.000 1.388 97 A CA 0.903 52.945 52.037 0.009 0.000 0.600 97 A CB -0.434 18.575 19.000 0.015 0.000 1.011 97 A HN 0.514 nan 8.150 nan 0.000 0.481 98 K N 0.663 121.049 120.400 -0.025 0.000 2.349 98 K HA 0.403 4.723 4.320 -0.000 0.000 0.288 98 K C -1.098 175.403 176.600 -0.165 0.000 1.058 98 K CA 0.215 56.404 56.287 -0.164 0.000 0.953 98 K CB 0.437 32.915 32.500 -0.036 0.000 0.997 98 K HN 0.386 nan 8.250 nan 0.000 0.477 99 L N 1.473 122.466 121.223 -0.383 0.000 2.709 99 L HA 0.364 4.704 4.340 -0.000 0.000 0.236 99 L C -0.334 176.139 176.870 -0.662 0.000 1.266 99 L CA -0.336 54.228 54.840 -0.458 0.000 0.987 99 L CB -0.355 41.370 42.059 -0.557 0.000 1.306 99 L HN 0.499 nan 8.230 nan 0.000 0.467 100 Y N 0.097 120.286 120.300 -0.185 0.000 2.509 100 Y HA -0.099 4.451 4.550 -0.000 0.000 0.293 100 Y C 2.012 177.834 175.900 -0.131 0.000 1.133 100 Y CA 0.972 58.994 58.100 -0.130 0.000 1.283 100 Y CB -0.593 37.856 38.460 -0.019 0.000 1.001 100 Y HN 0.597 nan 8.280 nan 0.000 0.555 101 F N 0.104 120.140 119.950 0.143 0.000 2.449 101 F HA -0.142 4.385 4.527 -0.000 0.000 0.299 101 F C 1.777 177.614 175.800 0.061 0.000 1.092 101 F CA 0.456 58.510 58.000 0.089 0.000 1.446 101 F CB -1.408 37.630 39.000 0.063 0.000 1.084 101 F HN 0.156 nan 8.300 nan 0.000 0.567 102 I N -0.358 120.016 120.570 -0.327 0.000 2.439 102 I HA -0.096 4.074 4.170 -0.000 0.000 0.251 102 I C 2.453 178.557 176.117 -0.021 0.000 1.139 102 I CA 0.883 62.087 61.300 -0.158 0.000 1.438 102 I CB -0.593 37.248 38.000 -0.265 0.000 1.085 102 I HN -0.009 nan 8.210 nan 0.000 0.427 103 R N 1.572 122.071 120.500 -0.002 0.000 2.103 103 R HA -0.139 4.201 4.340 -0.000 0.000 0.242 103 R C 2.052 178.383 176.300 0.052 0.000 1.142 103 R CA 1.972 58.095 56.100 0.037 0.000 0.960 103 R CB -0.709 29.631 30.300 0.067 0.000 0.858 103 R HN 0.547 nan 8.270 nan 0.000 0.439 104 N N 0.346 119.093 118.700 0.078 0.000 2.188 104 N HA -0.072 4.668 4.740 -0.000 0.000 0.184 104 N C 0.508 176.061 175.510 0.073 0.000 1.018 104 N CA 1.001 54.098 53.050 0.080 0.000 0.858 104 N CB 0.222 38.771 38.487 0.104 0.000 0.989 104 N HN 0.174 nan 8.380 nan 0.000 0.426 105 L N 1.439 122.713 121.223 0.086 0.000 2.495 105 L HA 0.215 4.555 4.340 -0.000 0.000 0.248 105 L C -0.421 176.485 176.870 0.059 0.000 1.229 105 L CA -0.406 54.478 54.840 0.075 0.000 0.942 105 L CB 0.906 43.022 42.059 0.094 0.000 1.242 105 L HN -0.055 nan 8.230 nan 0.000 0.484 106 S N -0.092 115.633 115.700 0.040 0.000 2.681 106 S HA 0.564 5.034 4.470 -0.000 0.000 0.313 106 S C -0.484 174.133 174.600 0.027 0.000 1.137 106 S CA -0.580 57.636 58.200 0.028 0.000 1.045 106 S CB 0.185 63.397 63.200 0.020 0.000 1.208 106 S HN 0.606 nan 8.310 nan 0.000 0.523 107 D N 2.075 122.492 120.400 0.029 0.000 2.865 107 D HA 0.169 4.809 4.640 -0.000 0.000 0.343 107 D C 0.607 176.923 176.300 0.026 0.000 1.372 107 D CA -0.968 53.048 54.000 0.026 0.000 0.862 107 D CB 0.029 40.846 40.800 0.028 0.000 1.425 107 D HN 0.321 nan 8.370 nan 0.000 0.501 108 R N 0.066 120.580 120.500 0.023 0.000 2.249 108 R HA 0.009 4.349 4.340 -0.000 0.000 0.230 108 R C 1.130 177.446 176.300 0.027 0.000 1.121 108 R CA 1.588 57.701 56.100 0.021 0.000 0.997 108 R CB -0.753 29.558 30.300 0.017 0.000 0.867 108 R HN 0.518 nan 8.270 nan 0.000 0.465 109 E N 0.154 120.374 120.200 0.033 0.000 2.208 109 E HA -0.099 4.251 4.350 -0.000 0.000 0.193 109 E C 1.482 178.117 176.600 0.058 0.000 0.988 109 E CA 0.740 57.165 56.400 0.042 0.000 0.828 109 E CB -0.084 29.643 29.700 0.044 0.000 0.763 109 E HN 0.277 nan 8.360 nan 0.000 0.478 110 I N 1.524 122.129 120.570 0.058 0.000 2.493 110 I HA -0.209 3.961 4.170 -0.000 0.000 0.254 110 I C 1.964 178.113 176.117 0.054 0.000 1.160 110 I CA 1.182 62.523 61.300 0.068 0.000 1.445 110 I CB -0.010 38.017 38.000 0.044 0.000 1.086 110 I HN -0.043 nan 8.210 nan 0.000 0.433 111 R N 0.370 120.893 120.500 0.038 0.000 2.073 111 R HA -0.125 4.215 4.340 -0.000 0.000 0.229 111 R C 2.051 178.371 176.300 0.033 0.000 1.120 111 R CA 1.547 57.664 56.100 0.030 0.000 0.967 111 R CB -0.623 29.689 30.300 0.021 0.000 0.862 111 R HN 0.353 nan 8.270 nan 0.000 0.436 112 R N 0.957 121.478 120.500 0.034 0.000 2.299 112 R HA 0.059 4.399 4.340 -0.000 0.000 0.197 112 R C 1.649 177.973 176.300 0.040 0.000 0.971 112 R CA 1.062 57.180 56.100 0.031 0.000 1.030 112 R CB -0.019 30.295 30.300 0.024 0.000 0.932 112 R HN -0.005 nan 8.270 nan 0.000 0.477 113 K N 0.519 120.956 120.400 0.062 0.000 2.242 113 K HA 0.248 4.568 4.320 -0.000 0.000 0.200 113 K C -0.048 176.614 176.600 0.103 0.000 1.050 113 K CA 0.565 56.904 56.287 0.088 0.000 0.981 113 K CB 0.440 33.028 32.500 0.146 0.000 0.795 113 K HN 0.207 nan 8.250 nan 0.000 0.477 114 L N 3.417 124.692 121.223 0.086 0.000 2.321 114 L HA 0.345 4.685 4.340 -0.000 0.000 0.272 114 L C 0.182 177.079 176.870 0.044 0.000 1.050 114 L CA -0.901 53.981 54.840 0.070 0.000 0.893 114 L CB 0.876 42.969 42.059 0.056 0.000 1.272 114 L HN 0.098 nan 8.230 nan 0.000 0.435 115 R N 2.208 122.732 120.500 0.039 0.000 3.357 115 R HA 0.464 4.804 4.340 -0.000 0.000 0.218 115 R C 0.151 176.464 176.300 0.021 0.000 1.015 115 R CA -0.323 55.793 56.100 0.026 0.000 1.122 115 R CB 0.102 30.416 30.300 0.022 0.000 0.804 115 R HN 0.520 nan 8.270 nan 0.000 0.466 116 A N 1.124 123.953 122.820 0.016 0.000 2.340 116 A HA 0.168 4.488 4.320 -0.000 0.000 0.297 116 A C -0.964 176.627 177.584 0.011 0.000 1.195 116 A CA -0.661 51.384 52.037 0.013 0.000 0.769 116 A CB 0.749 19.755 19.000 0.010 0.000 1.163 116 A HN 0.505 nan 8.150 nan 0.000 0.472 117 D N 2.354 122.761 120.400 0.011 0.000 2.482 117 D HA 0.081 4.721 4.640 -0.000 0.000 0.244 117 D C 1.393 177.697 176.300 0.007 0.000 1.242 117 D CA 0.224 54.230 54.000 0.009 0.000 1.097 117 D CB 0.092 40.897 40.800 0.009 0.000 1.109 117 D HN 0.536 nan 8.370 nan 0.000 0.510 118 R N 2.265 122.768 120.500 0.006 0.000 2.200 118 R HA -0.170 4.170 4.340 -0.000 0.000 0.234 118 R C 1.937 178.239 176.300 0.004 0.000 1.127 118 R CA 0.859 56.962 56.100 0.005 0.000 0.989 118 R CB 0.047 30.349 30.300 0.004 0.000 0.869 118 R HN 0.370 nan 8.270 nan 0.000 0.459 119 K N 1.443 121.845 120.400 0.004 0.000 1.978 119 K HA -0.181 4.139 4.320 -0.000 0.000 0.214 119 K C 2.028 178.630 176.600 0.003 0.000 1.049 119 K CA 1.513 57.802 56.287 0.003 0.000 0.939 119 K CB -0.011 32.491 32.500 0.003 0.000 0.721 119 K HN 0.096 nan 8.250 nan 0.000 0.441 120 R N 0.386 120.888 120.500 0.004 0.000 2.120 120 R HA -0.055 4.285 4.340 -0.000 0.000 0.234 120 R C 2.426 178.729 176.300 0.005 0.000 1.123 120 R CA 1.341 57.443 56.100 0.004 0.000 0.975 120 R CB -0.341 29.962 30.300 0.005 0.000 0.866 120 R HN 0.337 nan 8.270 nan 0.000 0.446 121 I N 1.061 121.634 120.570 0.005 0.000 2.163 121 I HA -0.305 3.865 4.170 -0.000 0.000 0.243 121 I C 1.503 177.622 176.117 0.003 0.000 1.085 121 I CA 1.495 62.797 61.300 0.004 0.000 1.347 121 I CB -0.370 37.632 38.000 0.004 0.000 1.044 121 I HN 0.105 nan 8.210 nan 0.000 0.408 122 D N 1.029 121.430 120.400 0.002 0.000 2.084 122 D HA -0.161 4.479 4.640 -0.000 0.000 0.194 122 D C 2.191 178.492 176.300 0.002 0.000 0.990 122 D CA 1.253 55.254 54.000 0.002 0.000 0.826 122 D CB -0.209 40.593 40.800 0.002 0.000 0.971 122 D HN 0.215 nan 8.370 nan 0.000 0.453 123 K N 0.307 120.708 120.400 0.002 0.000 2.113 123 K HA -0.160 4.160 4.320 -0.000 0.000 0.208 123 K C 1.509 178.111 176.600 0.003 0.000 1.047 123 K CA 1.390 57.678 56.287 0.002 0.000 0.928 123 K CB -0.089 32.412 32.500 0.003 0.000 0.716 123 K HN 0.164 nan 8.250 nan 0.000 0.446 124 D N 0.166 120.567 120.400 0.003 0.000 2.075 124 D HA -0.103 4.537 4.640 -0.000 0.000 0.196 124 D C 2.041 178.341 176.300 0.001 0.000 0.985 124 D CA 1.021 55.023 54.000 0.002 0.000 0.834 124 D CB -0.111 40.690 40.800 0.003 0.000 0.987 124 D HN 0.014 nan 8.370 nan 0.000 0.452 125 R N 0.876 121.376 120.500 0.000 0.000 2.105 125 R HA 0.015 4.355 4.340 -0.000 0.000 0.239 125 R C 2.115 178.415 176.300 -0.000 0.000 1.135 125 R CA 1.114 57.213 56.100 -0.001 0.000 0.967 125 R CB -1.129 29.171 30.300 -0.001 0.000 0.861 125 R HN 0.197 nan 8.270 nan 0.000 0.442 126 A N 1.291 124.111 122.820 0.000 0.000 1.841 126 A HA -0.007 4.313 4.320 -0.000 0.000 0.214 126 A C 2.368 179.953 177.584 0.001 0.000 1.195 126 A CA 1.827 53.864 52.037 0.000 0.000 0.611 126 A CB -0.777 18.224 19.000 0.001 0.000 0.835 126 A HN 0.329 nan 8.150 nan 0.000 0.443 127 A N -0.546 122.275 122.820 0.001 0.000 2.070 127 A HA -0.109 4.211 4.320 -0.000 0.000 0.220 127 A C 1.865 179.450 177.584 0.001 0.000 1.159 127 A CA 1.560 53.598 52.037 0.001 0.000 0.656 127 A CB -0.422 18.579 19.000 0.002 0.000 0.800 127 A HN 0.679 nan 8.150 nan 0.000 0.453 128 E N -0.401 119.799 120.200 -0.000 0.000 2.008 128 E HA -0.123 4.227 4.350 -0.000 0.000 0.191 128 E C 2.311 178.910 176.600 -0.001 0.000 0.986 128 E CA 0.994 57.393 56.400 -0.001 0.000 0.807 128 E CB -0.149 29.549 29.700 -0.003 0.000 0.766 128 E HN 0.551 nan 8.360 nan 0.000 0.450 129 R N 0.515 121.014 120.500 -0.001 0.000 2.115 129 R HA 0.012 4.352 4.340 -0.000 0.000 0.226 129 R C 2.258 178.558 176.300 -0.001 0.000 1.100 129 R CA 0.906 57.005 56.100 -0.001 0.000 0.980 129 R CB -0.160 30.140 30.300 -0.001 0.000 0.875 129 R HN 0.086 nan 8.270 nan 0.000 0.445 130 A N 1.406 124.226 122.820 -0.000 0.000 1.897 130 A HA 0.005 4.325 4.320 -0.000 0.000 0.215 130 A C 2.343 179.927 177.584 0.000 0.000 1.181 130 A CA 1.383 53.421 52.037 0.000 0.000 0.620 130 A CB -0.509 18.492 19.000 0.001 0.000 0.821 130 A HN 0.344 nan 8.150 nan 0.000 0.443 131 A N -0.288 122.533 122.820 0.001 0.000 2.015 131 A HA -0.087 4.233 4.320 -0.000 0.000 0.219 131 A C 2.042 179.626 177.584 0.000 0.000 1.163 131 A CA 1.608 53.646 52.037 0.001 0.000 0.646 131 A CB -0.348 18.652 19.000 0.001 0.000 0.806 131 A HN 0.542 nan 8.150 nan 0.000 0.448 132 K N -0.084 120.316 120.400 -0.000 0.000 2.002 132 K HA -0.167 4.153 4.320 -0.000 0.000 0.209 132 K C 1.876 178.476 176.600 -0.000 0.000 1.048 132 K CA 1.713 57.999 56.287 -0.000 0.000 0.930 132 K CB -0.213 32.286 32.500 -0.001 0.000 0.714 132 K HN 0.623 nan 8.250 nan 0.000 0.438 133 E N 0.537 120.737 120.200 -0.000 0.000 2.153 133 E HA -0.179 4.171 4.350 -0.000 0.000 0.194 133 E C 1.897 178.497 176.600 0.000 0.000 0.988 133 E CA 0.807 57.207 56.400 -0.000 0.000 0.811 133 E CB 0.078 29.778 29.700 -0.000 0.000 0.746 133 E HN 0.263 nan 8.360 nan 0.000 0.466 134 E N 0.445 120.645 120.200 0.000 0.000 2.107 134 E HA -0.091 4.259 4.350 -0.000 0.000 0.191 134 E C 2.303 178.904 176.600 0.001 0.000 0.982 134 E CA 0.598 56.998 56.400 0.001 0.000 0.809 134 E CB -0.042 29.659 29.700 0.001 0.000 0.756 134 E HN 0.136 nan 8.360 nan 0.000 0.459 135 V N 1.705 121.620 119.914 0.001 0.000 2.667 135 V HA -0.226 3.894 4.120 -0.000 0.000 0.252 135 V C 2.279 178.373 176.094 0.000 0.000 1.065 135 V CA 1.374 63.674 62.300 0.001 0.000 1.083 135 V CB -0.456 31.368 31.823 0.001 0.000 0.692 135 V HN 0.213 nan 8.190 nan 0.000 0.468 136 Q N 0.049 119.849 119.800 0.000 0.000 1.942 136 Q HA -0.129 4.211 4.340 -0.000 0.000 0.203 136 Q C 1.067 177.067 176.000 -0.000 0.000 0.987 136 Q CA 1.167 56.970 55.803 -0.000 0.000 0.844 136 Q CB -0.127 28.610 28.738 -0.000 0.000 0.911 136 Q HN 0.413 nan 8.270 nan 0.000 0.423 137 K N 0.000 120.400 120.400 0.000 0.000 2.780 137 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 137 K CA 0.000 56.287 56.287 0.000 0.000 0.838 137 K CB 0.000 32.500 32.500 0.000 0.000 1.064 137 K HN 0.000 nan 8.250 nan 0.000 0.543