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 2v47_1_T DATA FIRST_RESID 1 DATA SEQUENCE MNRGALIKLV ESRYVRTDLP EFRPGDTVRV SYKVKEGNRT RIQDFEGIVI DATA SEQUENCE RIRRNGFNTT FTVRKVSYGV GVERIFPLHS PLIQKIDIVQ RGRARRAKLY DATA SEQUENCE FIRNLSDREI RRKLRADRKR IDQDRAAERA AKEEAQKA 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 0.000 176.300 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.001 0.000 1.302 2 N N 2.611 121.311 118.700 -0.000 0.000 3.105 2 N HA 0.158 4.898 4.740 -0.000 0.000 0.309 2 N C -0.227 175.283 175.510 -0.000 0.000 1.291 2 N CA 0.287 53.337 53.050 -0.000 0.000 1.153 2 N CB -0.161 38.326 38.487 0.000 0.000 1.447 2 N HN 0.370 nan 8.380 nan 0.000 0.555 3 R N -1.007 119.493 120.500 -0.001 0.000 2.548 3 R HA 0.146 4.486 4.340 -0.000 0.000 0.449 3 R C 1.472 177.771 176.300 -0.001 0.000 0.928 3 R CA -0.305 55.795 56.100 -0.001 0.000 1.107 3 R CB -0.361 29.939 30.300 -0.001 0.000 1.557 3 R HN 0.242 nan 8.270 nan 0.000 0.584 4 G N 1.302 110.101 108.800 -0.001 0.000 2.728 4 G HA2 -0.411 3.549 3.960 -0.000 0.000 0.224 4 G HA3 -0.411 3.549 3.960 -0.000 0.000 0.224 4 G C 1.299 176.198 174.900 -0.001 0.000 1.123 4 G CA 1.758 46.857 45.100 -0.001 0.000 0.755 4 G HN 0.428 nan 8.290 nan 0.000 0.622 5 A N 0.267 123.087 122.820 0.000 0.000 1.832 5 A HA 0.222 4.542 4.320 -0.000 0.000 0.214 5 A C 2.432 180.016 177.584 -0.000 0.000 1.204 5 A CA 1.389 53.427 52.037 0.002 0.000 0.606 5 A CB -0.684 18.318 19.000 0.004 0.000 0.849 5 A HN 0.438 nan 8.150 nan 0.000 0.445 6 L N -0.098 121.124 121.223 -0.001 0.000 2.051 6 L HA -0.256 4.084 4.340 -0.000 0.000 0.214 6 L C 2.439 179.304 176.870 -0.009 0.000 1.076 6 L CA 1.856 56.694 54.840 -0.003 0.000 0.758 6 L CB -0.349 41.709 42.059 -0.002 0.000 0.890 6 L HN 0.493 nan 8.230 nan 0.000 0.433 7 I N -0.162 120.403 120.570 -0.008 0.000 2.127 7 I HA -0.367 3.803 4.170 -0.000 0.000 0.241 7 I C 2.431 178.538 176.117 -0.018 0.000 1.075 7 I CA 1.653 62.946 61.300 -0.011 0.000 1.334 7 I CB -0.447 37.548 38.000 -0.008 0.000 1.040 7 I HN 0.256 nan 8.210 nan 0.000 0.405 8 K N 1.225 121.616 120.400 -0.015 0.000 2.585 8 K HA -0.060 4.260 4.320 -0.000 0.000 0.194 8 K C 1.187 177.769 176.600 -0.030 0.000 1.037 8 K CA 0.576 56.852 56.287 -0.018 0.000 0.964 8 K CB 0.001 32.498 32.500 -0.006 0.000 0.787 8 K HN 0.328 nan 8.250 nan 0.000 0.488 9 L N 0.958 122.162 121.223 -0.032 0.000 2.978 9 L HA 0.094 4.434 4.340 -0.000 0.000 0.239 9 L C 0.241 177.068 176.870 -0.072 0.000 1.293 9 L CA -0.413 54.399 54.840 -0.048 0.000 1.085 9 L CB 0.854 42.900 42.059 -0.021 0.000 1.432 9 L HN -0.013 nan 8.230 nan 0.000 0.512 10 V N -2.059 117.806 119.914 -0.081 0.000 3.141 10 V HA -0.002 4.118 4.120 -0.000 0.000 0.225 10 V C 1.771 177.809 176.094 -0.095 0.000 1.352 10 V CA 0.156 62.413 62.300 -0.073 0.000 1.316 10 V CB 0.539 32.339 31.823 -0.037 0.000 1.126 10 V HN 0.267 nan 8.190 nan 0.000 0.493 11 E N 2.287 122.429 120.200 -0.097 0.000 2.187 11 E HA -0.154 4.196 4.350 -0.000 0.000 0.199 11 E C 1.280 177.725 176.600 -0.258 0.000 1.004 11 E CA 1.329 57.665 56.400 -0.107 0.000 0.813 11 E CB -0.653 28.988 29.700 -0.099 0.000 0.736 11 E HN 0.681 nan 8.360 nan 0.000 0.468 12 S N 1.311 116.813 115.700 -0.331 0.000 3.455 12 S HA 0.272 4.742 4.470 -0.000 0.000 0.288 12 S C 0.600 174.964 174.600 -0.392 0.000 1.231 12 S CA -0.462 57.371 58.200 -0.613 0.000 1.031 12 S CB 0.347 63.236 63.200 -0.519 0.000 1.570 12 S HN -0.022 nan 8.310 nan 0.000 0.519 13 R N 1.595 121.966 120.500 -0.215 0.000 2.698 13 R HA 0.304 4.644 4.340 -0.000 0.000 0.422 13 R C -1.013 175.533 176.300 0.410 0.000 1.073 13 R CA -0.653 55.506 56.100 0.098 0.000 1.054 13 R CB -0.631 29.755 30.300 0.144 0.000 1.373 13 R HN 0.604 nan 8.270 nan 0.000 0.593 14 Y N -1.755 118.421 120.300 -0.207 0.000 2.453 14 Y HA 0.293 4.843 4.550 -0.000 0.000 0.247 14 Y C 0.703 176.660 175.900 0.096 0.000 1.124 14 Y CA -1.207 56.867 58.100 -0.043 0.000 1.243 14 Y CB -0.146 38.327 38.460 0.022 0.000 1.213 14 Y HN -0.100 nan 8.280 nan 0.000 0.523 15 V N 4.129 124.155 119.914 0.188 0.000 2.625 15 V HA -0.012 4.108 4.120 -0.000 0.000 0.305 15 V C 0.058 176.250 176.094 0.164 0.000 1.055 15 V CA 0.229 62.727 62.300 0.331 0.000 1.209 15 V CB 0.253 32.198 31.823 0.204 0.000 0.877 15 V HN 0.161 nan 8.190 nan 0.000 0.489 16 R N 4.848 125.358 120.500 0.016 0.000 2.310 16 R HA 0.325 4.665 4.340 -0.000 0.000 0.316 16 R C -0.196 176.045 176.300 -0.098 0.000 1.004 16 R CA -0.187 55.878 56.100 -0.059 0.000 0.900 16 R CB 1.196 31.447 30.300 -0.081 0.000 1.152 16 R HN 0.880 nan 8.270 nan 0.000 0.513 17 T N 1.799 116.333 114.554 -0.033 0.000 2.771 17 T HA 0.326 4.676 4.350 -0.000 0.000 0.291 17 T C 0.465 175.144 174.700 -0.036 0.000 0.954 17 T CA -0.009 62.075 62.100 -0.026 0.000 1.045 17 T CB 0.383 69.254 68.868 0.005 0.000 0.917 17 T HN 0.744 nan 8.240 nan 0.000 0.484 18 D N 3.166 123.537 120.400 -0.048 0.000 2.775 18 D HA -0.083 4.557 4.640 -0.000 0.000 0.693 18 D C -0.082 176.174 176.300 -0.072 0.000 0.434 18 D CA -0.251 53.718 54.000 -0.052 0.000 1.178 18 D CB -0.942 39.828 40.800 -0.051 0.000 1.270 18 D HN 0.514 nan 8.370 nan 0.000 0.310 19 L N 2.630 123.798 121.223 -0.092 0.000 2.367 19 L HA 0.471 4.811 4.340 -0.000 0.000 0.275 19 L C -1.735 175.051 176.870 -0.141 0.000 1.129 19 L CA -1.446 53.313 54.840 -0.136 0.000 0.839 19 L CB -0.384 41.583 42.059 -0.155 0.000 1.133 19 L HN -0.200 nan 8.230 nan 0.000 0.453 20 P HA -0.024 nan 4.420 nan 0.000 0.275 20 P C -0.691 176.527 177.300 -0.136 0.000 1.262 20 P CA -0.215 62.789 63.100 -0.159 0.000 0.834 20 P CB 0.444 32.028 31.700 -0.194 0.000 1.098 21 E N -0.587 119.593 120.200 -0.033 0.000 2.227 21 E HA 0.600 4.950 4.350 -0.000 0.000 0.268 21 E C -0.945 175.826 176.600 0.284 0.000 0.907 21 E CA -0.622 55.876 56.400 0.162 0.000 0.786 21 E CB 0.746 30.510 29.700 0.106 0.000 1.191 21 E HN 0.434 nan 8.360 nan 0.000 0.411 22 F N 0.468 120.364 119.950 -0.090 0.000 3.129 22 F HA 0.712 5.239 4.527 -0.000 0.000 0.326 22 F C -1.153 174.608 175.800 -0.065 0.000 1.202 22 F CA -1.431 56.523 58.000 -0.077 0.000 0.929 22 F CB 1.332 40.272 39.000 -0.100 0.000 1.473 22 F HN 0.510 nan 8.300 nan 0.000 0.512 23 R N -1.703 118.788 120.500 -0.016 0.000 4.584 23 R HA 0.164 4.504 4.340 -0.000 0.000 0.251 23 R C -3.187 173.089 176.300 -0.039 0.000 0.957 23 R CA -1.223 54.789 56.100 -0.147 0.000 1.195 23 R CB 0.078 30.322 30.300 -0.094 0.000 1.233 23 R HN 0.360 nan 8.270 nan 0.000 0.630 24 P HA -0.363 nan 4.420 nan 0.000 0.193 24 P C 0.944 178.261 177.300 0.029 0.000 1.091 24 P CA 2.591 65.676 63.100 -0.025 0.000 0.737 24 P CB -0.308 31.374 31.700 -0.030 0.000 0.560 25 G N -1.056 107.776 108.800 0.052 0.000 2.751 25 G HA2 0.118 4.078 3.960 -0.000 0.000 0.142 25 G HA3 0.118 4.078 3.960 -0.000 0.000 0.142 25 G C -0.305 174.647 174.900 0.086 0.000 1.783 25 G CA 0.859 46.001 45.100 0.070 0.000 1.018 25 G HN 0.286 nan 8.290 nan 0.000 0.474 26 D N -2.111 118.346 120.400 0.095 0.000 2.354 26 D HA 0.387 5.027 4.640 -0.000 0.000 0.230 26 D C 0.113 176.466 176.300 0.090 0.000 1.361 26 D CA -0.326 53.731 54.000 0.095 0.000 0.992 26 D CB 1.076 41.913 40.800 0.060 0.000 1.409 26 D HN 0.313 nan 8.370 nan 0.000 0.573 27 T N 1.198 115.831 114.554 0.131 0.000 3.030 27 T HA 0.799 5.149 4.350 -0.000 0.000 0.274 27 T C -0.705 174.054 174.700 0.099 0.000 1.187 27 T CA -0.220 61.925 62.100 0.074 0.000 0.949 27 T CB 0.430 69.299 68.868 0.001 0.000 2.268 27 T HN 0.405 nan 8.240 nan 0.000 0.554 28 V N 1.148 121.136 119.914 0.123 0.000 2.830 28 V HA 0.313 4.433 4.120 -0.000 0.000 0.262 28 V C -1.439 174.738 176.094 0.137 0.000 1.866 28 V CA -0.672 61.739 62.300 0.184 0.000 0.916 28 V CB 1.042 32.916 31.823 0.085 0.000 1.346 28 V HN 0.994 nan 8.190 nan 0.000 0.563 29 R N 2.640 123.266 120.500 0.211 0.000 2.594 29 R HA 0.766 5.106 4.340 -0.000 0.000 0.265 29 R C -0.166 176.149 176.300 0.026 0.000 1.070 29 R CA 0.134 56.279 56.100 0.076 0.000 0.909 29 R CB 2.043 32.326 30.300 -0.028 0.000 1.243 29 R HN 1.546 nan 8.270 nan 0.000 0.455 30 V N 0.857 120.764 119.914 -0.012 0.000 3.629 30 V HA 0.328 4.448 4.120 -0.000 0.000 0.280 30 V C -0.015 175.911 176.094 -0.280 0.000 1.307 30 V CA 0.597 62.846 62.300 -0.086 0.000 1.393 30 V CB 0.087 31.861 31.823 -0.081 0.000 1.090 30 V HN 1.141 nan 8.190 nan 0.000 0.513 31 S N -0.078 115.389 115.700 -0.389 0.000 2.686 31 S HA 0.461 4.931 4.470 -0.000 0.000 0.273 31 S C -0.249 173.895 174.600 -0.761 0.000 1.060 31 S CA -0.512 57.220 58.200 -0.780 0.000 0.845 31 S CB 0.063 62.366 63.200 -1.495 0.000 1.086 31 S HN 2.426 nan 8.310 nan 0.000 0.461 32 Y N -0.003 120.286 120.300 -0.017 0.000 1.339 32 Y HA 0.012 4.562 4.550 -0.000 0.000 0.085 32 Y C 0.417 176.320 175.900 0.004 0.000 0.588 32 Y CA 1.093 59.190 58.100 -0.006 0.000 0.250 32 Y CB -1.137 37.318 38.460 -0.007 0.000 0.534 32 Y HN 1.193 nan 8.280 nan 0.000 0.829 33 K N -2.427 118.228 120.400 0.425 0.000 1.735 33 K HA -0.003 4.317 4.320 -0.000 0.000 1.049 33 K C -0.848 175.820 176.600 0.112 0.000 0.760 33 K CA 0.608 57.030 56.287 0.226 0.000 0.857 33 K CB -1.308 31.289 32.500 0.161 0.000 3.476 33 K HN 0.563 nan 8.250 nan 0.000 0.109 34 V N 3.067 123.021 119.914 0.067 0.000 3.416 34 V HA -0.053 4.067 4.120 -0.000 0.000 0.334 34 V C 1.249 177.361 176.094 0.030 0.000 1.271 34 V CA 0.549 62.870 62.300 0.035 0.000 1.274 34 V CB -0.915 30.912 31.823 0.007 0.000 1.153 34 V HN 0.505 nan 8.190 nan 0.000 0.433 35 K N 0.219 120.643 120.400 0.039 0.000 2.419 35 K HA 0.509 4.829 4.320 -0.000 0.000 0.246 35 K C 0.483 177.100 176.600 0.029 0.000 1.037 35 K CA -0.526 55.780 56.287 0.032 0.000 0.982 35 K CB 1.000 33.522 32.500 0.037 0.000 1.283 35 K HN -0.005 nan 8.250 nan 0.000 0.500 36 E N -1.057 119.158 120.200 0.025 0.000 2.868 36 E HA -0.187 4.163 4.350 -0.000 0.000 0.278 36 E C 0.306 176.917 176.600 0.018 0.000 1.009 36 E CA 0.460 56.873 56.400 0.022 0.000 0.856 36 E CB -1.812 27.903 29.700 0.024 0.000 1.428 36 E HN 1.093 nan 8.360 nan 0.000 0.423 37 G N 0.546 109.356 108.800 0.016 0.000 2.321 37 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.287 37 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.287 37 G C -0.074 174.834 174.900 0.014 0.000 1.018 37 G CA 1.099 46.207 45.100 0.013 0.000 0.855 37 G HN 0.822 nan 8.290 nan 0.000 0.507 38 N N -2.421 116.290 118.700 0.017 0.000 2.934 38 N HA 0.401 5.141 4.740 -0.000 0.000 0.253 38 N C -0.216 175.307 175.510 0.022 0.000 1.466 38 N CA -1.302 51.758 53.050 0.018 0.000 0.858 38 N CB 0.686 39.183 38.487 0.017 0.000 1.459 38 N HN 0.051 nan 8.380 nan 0.000 0.532 39 R N 0.410 120.923 120.500 0.023 0.000 3.179 39 R HA 0.227 4.567 4.340 -0.000 0.000 0.317 39 R C -0.188 176.134 176.300 0.036 0.000 1.331 39 R CA -0.199 55.919 56.100 0.030 0.000 1.184 39 R CB 0.117 30.432 30.300 0.024 0.000 1.408 39 R HN 0.725 nan 8.270 nan 0.000 0.598 40 T N -2.535 112.040 114.554 0.035 0.000 2.858 40 T HA 0.614 4.964 4.350 -0.000 0.000 0.285 40 T C -0.475 174.248 174.700 0.039 0.000 1.052 40 T CA -0.940 61.180 62.100 0.033 0.000 1.009 40 T CB 2.393 71.274 68.868 0.022 0.000 1.241 40 T HN 0.097 nan 8.240 nan 0.000 0.542 41 R N 0.205 120.722 120.500 0.028 0.000 8.797 41 R HA -0.064 4.276 4.340 -0.000 0.000 0.249 41 R C -1.329 174.976 176.300 0.010 0.000 0.811 41 R CA 0.085 56.201 56.100 0.026 0.000 2.137 41 R CB -1.393 28.932 30.300 0.042 0.000 1.139 41 R HN 1.085 nan 8.270 nan 0.000 1.043 42 I N 0.914 121.481 120.570 -0.004 0.000 2.479 42 I HA 0.386 4.556 4.170 -0.000 0.000 0.279 42 I C 0.370 176.474 176.117 -0.021 0.000 1.102 42 I CA -0.616 60.666 61.300 -0.030 0.000 1.196 42 I CB 1.393 39.375 38.000 -0.028 0.000 1.427 42 I HN 0.365 nan 8.210 nan 0.000 0.503 43 Q N 5.010 124.796 119.800 -0.024 0.000 2.322 43 Q HA 0.199 4.539 4.340 -0.000 0.000 0.256 43 Q C -0.629 175.390 176.000 0.032 0.000 0.960 43 Q CA -0.642 55.170 55.803 0.016 0.000 0.934 43 Q CB 1.222 29.992 28.738 0.054 0.000 1.200 43 Q HN 0.803 nan 8.270 nan 0.000 0.435 44 D N 2.516 122.946 120.400 0.050 0.000 2.368 44 D HA 0.178 4.818 4.640 -0.000 0.000 0.240 44 D C -0.924 175.488 176.300 0.188 0.000 1.169 44 D CA -0.066 53.980 54.000 0.077 0.000 0.906 44 D CB 0.469 41.289 40.800 0.034 0.000 1.187 44 D HN 0.392 nan 8.370 nan 0.000 0.435 45 F N 0.272 120.249 119.950 0.046 0.000 2.831 45 F HA 0.289 4.816 4.527 0.000 0.000 0.346 45 F C -1.059 174.789 175.800 0.079 0.000 1.224 45 F CA -1.017 57.028 58.000 0.076 0.000 1.048 45 F CB 1.600 40.704 39.000 0.173 0.000 1.339 45 F HN 0.291 nan 8.300 nan 0.000 0.514 46 E N 3.499 123.390 120.200 -0.516 0.000 2.301 46 E HA 0.778 5.128 4.350 -0.000 0.000 0.275 46 E C -0.100 176.146 176.600 -0.591 0.000 1.030 46 E CA 0.017 56.179 56.400 -0.395 0.000 0.852 46 E CB 1.569 31.128 29.700 -0.235 0.000 1.060 46 E HN 0.986 nan 8.360 nan 0.000 0.401 47 G N 1.836 110.471 108.800 -0.275 0.000 2.316 47 G HA2 0.356 4.316 3.960 -0.000 0.000 0.296 47 G HA3 0.356 4.316 3.960 -0.000 0.000 0.296 47 G C -1.570 173.321 174.900 -0.015 0.000 1.399 47 G CA -0.793 44.199 45.100 -0.181 0.000 0.833 47 G HN 0.378 nan 8.290 nan 0.000 0.565 48 I N -0.077 120.502 120.570 0.014 0.000 2.664 48 I HA 0.564 4.734 4.170 -0.000 0.000 0.308 48 I C 0.627 176.797 176.117 0.089 0.000 0.984 48 I CA -1.172 60.161 61.300 0.056 0.000 1.213 48 I CB 1.843 39.867 38.000 0.039 0.000 1.379 48 I HN 0.406 nan 8.210 nan 0.000 0.501 49 V N 5.988 125.972 119.914 0.115 0.000 2.353 49 V HA 0.288 4.408 4.120 -0.000 0.000 0.264 49 V C 0.275 176.370 176.094 0.003 0.000 1.049 49 V CA 0.267 62.646 62.300 0.131 0.000 0.896 49 V CB 0.070 32.006 31.823 0.189 0.000 1.025 49 V HN 0.679 nan 8.190 nan 0.000 0.475 50 I N 5.532 126.065 120.570 -0.062 0.000 2.899 50 I HA 0.377 4.547 4.170 -0.000 0.000 0.257 50 I C 1.398 177.363 176.117 -0.253 0.000 1.115 50 I CA 0.635 61.801 61.300 -0.222 0.000 1.451 50 I CB -0.312 37.480 38.000 -0.345 0.000 1.251 50 I HN 0.515 nan 8.210 nan 0.000 0.456 51 R N 2.843 123.237 120.500 -0.176 0.000 2.474 51 R HA 0.697 5.037 4.340 -0.000 0.000 0.295 51 R C -1.233 175.064 176.300 -0.005 0.000 0.980 51 R CA -0.510 55.515 56.100 -0.125 0.000 0.934 51 R CB 1.179 31.416 30.300 -0.104 0.000 1.101 51 R HN 0.319 nan 8.270 nan 0.000 0.469 52 I N 1.621 122.174 120.570 -0.027 0.000 2.612 52 I HA 0.282 4.452 4.170 -0.000 0.000 0.273 52 I C -1.074 175.027 176.117 -0.026 0.000 1.266 52 I CA -1.016 60.275 61.300 -0.015 0.000 1.125 52 I CB 1.293 39.172 38.000 -0.202 0.000 1.382 52 I HN 0.495 nan 8.210 nan 0.000 0.463 53 R N 5.433 125.943 120.500 0.017 0.000 2.337 53 R HA 0.572 4.912 4.340 -0.000 0.000 0.319 53 R C -0.959 175.350 176.300 0.014 0.000 0.954 53 R CA -0.566 55.537 56.100 0.004 0.000 0.840 53 R CB 1.229 31.534 30.300 0.007 0.000 1.164 53 R HN 0.775 nan 8.270 nan 0.000 0.472 54 R N 2.391 122.894 120.500 0.004 0.000 2.590 54 R HA 0.099 4.439 4.340 -0.000 0.000 0.274 54 R C -0.150 176.159 176.300 0.015 0.000 1.061 54 R CA 0.097 56.206 56.100 0.015 0.000 1.081 54 R CB 0.237 30.541 30.300 0.007 0.000 0.984 54 R HN 0.735 nan 8.270 nan 0.000 0.448 55 N N 0.449 119.163 118.700 0.023 0.000 2.776 55 N HA 0.100 4.840 4.740 -0.000 0.000 0.215 55 N C 0.095 175.622 175.510 0.030 0.000 1.347 55 N CA 0.727 53.785 53.050 0.013 0.000 1.323 55 N CB 0.480 38.960 38.487 -0.012 0.000 1.547 55 N HN 0.825 nan 8.380 nan 0.000 0.582 56 G N 1.512 110.346 108.800 0.057 0.000 2.660 56 G HA2 -0.457 3.503 3.960 -0.000 0.000 0.321 56 G HA3 -0.457 3.503 3.960 -0.000 0.000 0.321 56 G C 0.883 175.872 174.900 0.149 0.000 1.246 56 G CA 0.589 45.747 45.100 0.096 0.000 1.000 56 G HN 0.454 nan 8.290 nan 0.000 0.550 57 F N 3.369 123.291 119.950 -0.047 0.000 2.001 57 F HA -0.108 4.419 4.527 -0.000 0.000 0.301 57 F C 1.892 177.559 175.800 -0.221 0.000 1.293 57 F CA 1.656 59.572 58.000 -0.141 0.000 1.196 57 F CB -0.542 38.364 39.000 -0.157 0.000 0.944 57 F HN 0.670 nan 8.300 nan 0.000 0.525 58 N N 1.166 119.400 118.700 -0.777 0.000 2.399 58 N HA 0.020 4.760 4.740 -0.000 0.000 0.284 58 N C -1.047 174.300 175.510 -0.271 0.000 1.283 58 N CA 0.100 52.694 53.050 -0.760 0.000 0.972 58 N CB 0.566 38.617 38.487 -0.727 0.000 1.328 58 N HN 0.212 nan 8.380 nan 0.000 0.486 59 T N 1.205 115.680 114.554 -0.132 0.000 2.949 59 T HA 0.238 4.588 4.350 -0.000 0.000 0.300 59 T C -0.229 174.541 174.700 0.117 0.000 0.988 59 T CA -0.621 61.486 62.100 0.012 0.000 0.993 59 T CB 1.145 70.054 68.868 0.068 0.000 0.984 59 T HN 0.608 nan 8.240 nan 0.000 0.442 60 T N 2.457 117.067 114.554 0.092 0.000 2.944 60 T HA 0.875 5.225 4.350 -0.000 0.000 0.284 60 T C -0.384 174.450 174.700 0.223 0.000 1.010 60 T CA -0.775 61.410 62.100 0.142 0.000 1.025 60 T CB 1.112 69.982 68.868 0.004 0.000 1.079 60 T HN 0.725 nan 8.240 nan 0.000 0.516 61 F N -1.467 118.520 119.950 0.062 0.000 2.645 61 F HA 0.811 5.338 4.527 -0.000 0.000 0.310 61 F C -0.772 175.052 175.800 0.041 0.000 1.102 61 F CA -0.992 57.015 58.000 0.012 0.000 0.952 61 F CB 1.586 40.581 39.000 -0.007 0.000 1.326 61 F HN 0.936 nan 8.300 nan 0.000 0.456 62 T N -0.248 114.307 114.554 0.001 0.000 2.900 62 T HA 0.764 5.114 4.350 -0.000 0.000 0.303 62 T C -1.199 173.492 174.700 -0.015 0.000 1.142 62 T CA -0.668 61.321 62.100 -0.184 0.000 1.007 62 T CB 1.356 70.112 68.868 -0.186 0.000 1.156 62 T HN 1.322 nan 8.240 nan 0.000 0.490 63 V N -0.247 119.637 119.914 -0.051 0.000 2.815 63 V HA 0.902 5.022 4.120 -0.000 0.000 0.314 63 V C -0.253 175.891 176.094 0.084 0.000 1.064 63 V CA -1.276 61.081 62.300 0.095 0.000 0.952 63 V CB 1.721 33.688 31.823 0.239 0.000 1.020 63 V HN 1.264 nan 8.190 nan 0.000 0.439 64 R N 2.024 122.551 120.500 0.044 0.000 2.533 64 R HA 0.748 5.088 4.340 -0.000 0.000 0.288 64 R C -1.424 174.863 176.300 -0.022 0.000 1.039 64 R CA -0.611 55.505 56.100 0.026 0.000 0.909 64 R CB 2.012 32.323 30.300 0.018 0.000 1.195 64 R HN 0.924 nan 8.270 nan 0.000 0.438 65 K N 2.506 122.871 120.400 -0.059 0.000 2.536 65 K HA 0.377 4.697 4.320 -0.000 0.000 0.269 65 K C -1.708 174.855 176.600 -0.061 0.000 0.965 65 K CA -0.675 55.560 56.287 -0.088 0.000 0.860 65 K CB 2.299 34.687 32.500 -0.186 0.000 1.423 65 K HN 0.275 nan 8.250 nan 0.000 0.438 66 V N 1.967 121.858 119.914 -0.038 0.000 2.385 66 V HA 0.449 4.569 4.120 -0.000 0.000 0.269 66 V C -0.256 175.822 176.094 -0.026 0.000 1.043 66 V CA -0.647 61.646 62.300 -0.011 0.000 0.906 66 V CB 0.992 32.823 31.823 0.014 0.000 0.995 66 V HN 0.657 nan 8.190 nan 0.000 0.467 67 S N 4.502 120.184 115.700 -0.030 0.000 2.474 67 S HA 0.551 5.021 4.470 -0.000 0.000 0.321 67 S C -0.269 174.361 174.600 0.050 0.000 1.080 67 S CA -0.441 57.708 58.200 -0.086 0.000 1.106 67 S CB 0.056 63.142 63.200 -0.190 0.000 0.984 67 S HN 0.752 nan 8.310 nan 0.000 0.464 68 Y N 3.044 123.345 120.300 0.002 0.000 3.001 68 Y HA -0.355 4.195 4.550 0.000 0.000 0.199 68 Y C 1.528 177.433 175.900 0.008 0.000 1.320 68 Y CA 0.256 58.360 58.100 0.006 0.000 0.974 68 Y CB -1.604 36.863 38.460 0.010 0.000 1.291 68 Y HN 1.194 nan 8.280 nan 0.000 0.465 69 G N -1.347 107.546 108.800 0.154 0.000 4.365 69 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.214 69 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.214 69 G C -0.049 174.892 174.900 0.067 0.000 1.450 69 G CA -0.198 44.955 45.100 0.088 0.000 0.937 69 G HN 0.477 nan 8.290 nan 0.000 0.625 70 V N 3.299 123.255 119.914 0.070 0.000 2.508 70 V HA 0.553 4.673 4.120 -0.000 0.000 0.281 70 V C 1.412 177.531 176.094 0.040 0.000 1.041 70 V CA 0.298 62.629 62.300 0.051 0.000 1.016 70 V CB 0.883 32.736 31.823 0.051 0.000 0.984 70 V HN 1.048 nan 8.190 nan 0.000 0.478 71 G N 3.732 112.553 108.800 0.035 0.000 2.503 71 G HA2 0.524 4.484 3.960 -0.000 0.000 0.257 71 G HA3 0.524 4.484 3.960 -0.000 0.000 0.257 71 G C -0.874 174.047 174.900 0.035 0.000 1.214 71 G CA -0.220 44.897 45.100 0.028 0.000 0.839 71 G HN 0.605 nan 8.290 nan 0.000 0.559 72 V N 1.034 120.970 119.914 0.038 0.000 3.087 72 V HA 0.531 4.651 4.120 -0.000 0.000 0.306 72 V C -0.756 175.399 176.094 0.103 0.000 1.187 72 V CA -0.818 61.523 62.300 0.069 0.000 0.999 72 V CB 2.326 34.206 31.823 0.095 0.000 1.049 72 V HN 1.025 nan 8.190 nan 0.000 0.431 73 E N 3.632 123.887 120.200 0.092 0.000 2.317 73 E HA 0.753 5.103 4.350 -0.000 0.000 0.270 73 E C -1.190 175.403 176.600 -0.012 0.000 0.885 73 E CA -1.074 55.374 56.400 0.080 0.000 0.760 73 E CB 3.250 32.962 29.700 0.020 0.000 1.227 73 E HN 0.499 nan 8.360 nan 0.000 0.434 74 R N 1.413 121.826 120.500 -0.145 0.000 2.803 74 R HA 0.493 4.833 4.340 -0.000 0.000 0.276 74 R C -1.063 174.880 176.300 -0.595 0.000 0.978 74 R CA -0.993 54.807 56.100 -0.500 0.000 0.939 74 R CB 1.486 31.106 30.300 -1.133 0.000 1.179 74 R HN 0.487 nan 8.270 nan 0.000 0.472 75 I N 2.898 123.169 120.570 -0.498 0.000 2.339 75 I HA 0.296 4.466 4.170 -0.000 0.000 0.290 75 I C -0.674 175.245 176.117 -0.330 0.000 0.994 75 I CA 0.151 61.215 61.300 -0.393 0.000 1.191 75 I CB 0.974 38.855 38.000 -0.199 0.000 1.343 75 I HN 0.401 nan 8.210 nan 0.000 0.458 76 F N 7.222 126.829 119.950 -0.573 0.000 2.375 76 F HA 0.314 4.841 4.527 -0.000 0.000 0.361 76 F C -1.419 174.155 175.800 -0.378 0.000 1.117 76 F CA -1.802 55.804 58.000 -0.657 0.000 1.037 76 F CB 1.674 39.827 39.000 -1.413 0.000 1.192 76 F HN 0.395 nan 8.300 nan 0.000 0.452 77 P HA -0.196 nan 4.420 nan 0.000 0.216 77 P C 0.772 178.256 177.300 0.307 0.000 1.150 77 P CA 1.489 64.659 63.100 0.117 0.000 0.843 77 P CB 0.398 32.144 31.700 0.077 0.000 0.787 78 L N -4.763 116.720 121.223 0.433 0.000 4.447 78 L HA -0.187 4.153 4.340 -0.000 0.000 0.400 78 L C -1.250 175.895 176.870 0.459 0.000 1.110 78 L CA 0.394 55.578 54.840 0.573 0.000 1.010 78 L CB -1.908 40.561 42.059 0.683 0.000 2.154 78 L HN 0.168 nan 8.230 nan 0.000 0.685 79 H N -1.343 117.830 119.070 0.171 0.000 3.038 79 H HA 0.785 5.341 4.556 -0.000 0.000 0.362 79 H C 0.284 175.707 175.328 0.158 0.000 1.167 79 H CA 0.143 56.302 56.048 0.185 0.000 1.197 79 H CB 1.804 31.735 29.762 0.282 0.000 1.840 79 H HN 0.288 nan 8.280 nan 0.000 0.540 80 S N 0.845 116.676 115.700 0.219 0.000 3.704 80 S HA -0.158 4.312 4.470 -0.000 0.000 0.630 80 S C -2.443 172.229 174.600 0.119 0.000 2.383 80 S CA -0.024 58.273 58.200 0.162 0.000 3.461 80 S CB -1.679 61.643 63.200 0.204 0.000 0.276 80 S HN 0.704 nan 8.310 nan 0.000 1.191 81 P HA 0.135 nan 4.420 nan 0.000 0.212 81 P C -0.141 177.228 177.300 0.115 0.000 0.974 81 P CA 1.254 64.478 63.100 0.207 0.000 1.226 81 P CB -0.273 31.665 31.700 0.396 0.000 1.258 82 L N 3.308 124.500 121.223 -0.052 0.000 1.492 82 L HA 0.208 4.548 4.340 -0.000 0.000 0.135 82 L C 1.046 177.816 176.870 -0.166 0.000 1.363 82 L CA 0.111 54.836 54.840 -0.192 0.000 1.164 82 L CB -0.991 40.977 42.059 -0.151 0.000 2.427 82 L HN 0.269 nan 8.230 nan 0.000 0.476 83 I N -0.356 120.153 120.570 -0.102 0.000 8.541 83 I HA -0.407 3.763 4.170 -0.000 0.000 0.126 83 I C 0.174 176.227 176.117 -0.105 0.000 1.723 83 I CA 0.793 62.041 61.300 -0.088 0.000 2.209 83 I CB -0.583 37.374 38.000 -0.073 0.000 3.608 83 I HN 0.578 nan 8.210 nan 0.000 0.219 84 Q N 1.378 121.125 119.800 -0.088 0.000 4.116 84 Q HA -0.167 4.173 4.340 -0.000 0.000 0.395 84 Q C -0.021 175.916 176.000 -0.105 0.000 1.060 84 Q CA 1.467 57.218 55.803 -0.087 0.000 1.343 84 Q CB -0.413 28.284 28.738 -0.069 0.000 1.049 84 Q HN 0.602 nan 8.270 nan 0.000 0.477 85 K N 4.822 125.148 120.400 -0.125 0.000 3.010 85 K HA 0.251 4.571 4.320 -0.000 0.000 0.211 85 K C 0.134 176.632 176.600 -0.169 0.000 1.146 85 K CA -0.579 55.619 56.287 -0.147 0.000 1.070 85 K CB 0.293 32.683 32.500 -0.184 0.000 0.908 85 K HN 0.811 nan 8.250 nan 0.000 0.463 86 I N 2.033 122.530 120.570 -0.123 0.000 2.880 86 I HA -0.099 4.071 4.170 -0.000 0.000 0.296 86 I C 0.482 176.527 176.117 -0.121 0.000 1.220 86 I CA 0.216 61.445 61.300 -0.117 0.000 1.435 86 I CB 0.437 38.392 38.000 -0.076 0.000 1.339 86 I HN 0.455 nan 8.210 nan 0.000 0.583 87 D N 5.834 126.153 120.400 -0.135 0.000 2.363 87 D HA 0.003 4.643 4.640 -0.000 0.000 0.240 87 D C 0.333 176.603 176.300 -0.049 0.000 1.236 87 D CA -0.078 53.855 54.000 -0.111 0.000 0.927 87 D CB 1.348 42.087 40.800 -0.102 0.000 1.150 87 D HN 0.429 nan 8.370 nan 0.000 0.458 88 I N 0.389 120.947 120.570 -0.019 0.000 5.146 88 I HA 0.095 4.265 4.170 -0.000 0.000 0.233 88 I C 0.271 176.388 176.117 0.000 0.000 0.965 88 I CA 0.055 61.352 61.300 -0.005 0.000 1.750 88 I CB -0.317 37.689 38.000 0.009 0.000 1.492 88 I HN 0.307 nan 8.210 nan 0.000 0.465 89 V N 2.211 122.133 119.914 0.013 0.000 2.380 89 V HA 0.339 4.459 4.120 -0.000 0.000 0.286 89 V C -0.536 175.575 176.094 0.028 0.000 1.015 89 V CA -0.885 61.425 62.300 0.015 0.000 0.834 89 V CB 0.879 32.710 31.823 0.013 0.000 1.009 89 V HN 0.324 nan 8.190 nan 0.000 0.428 90 Q N 4.016 123.832 119.800 0.027 0.000 2.274 90 Q HA 0.358 4.698 4.340 -0.000 0.000 0.280 90 Q C 0.315 176.336 176.000 0.034 0.000 1.047 90 Q CA 0.610 56.435 55.803 0.038 0.000 0.907 90 Q CB 1.049 29.806 28.738 0.032 0.000 1.171 90 Q HN 0.690 nan 8.270 nan 0.000 0.381 91 R N 0.980 121.505 120.500 0.041 0.000 5.615 91 R HA 0.157 4.497 4.340 -0.000 0.000 0.087 91 R C 1.170 177.496 176.300 0.042 0.000 0.786 91 R CA -0.109 56.013 56.100 0.036 0.000 0.846 91 R CB -0.738 29.583 30.300 0.035 0.000 1.105 91 R HN 0.767 nan 8.270 nan 0.000 0.383 92 G N 2.041 110.872 108.800 0.050 0.000 3.947 92 G HA2 -0.460 3.500 3.960 -0.000 0.000 0.365 92 G HA3 -0.460 3.500 3.960 -0.000 0.000 0.365 92 G C 0.583 175.517 174.900 0.058 0.000 1.532 92 G CA 1.385 46.519 45.100 0.057 0.000 1.426 92 G HN 0.379 nan 8.290 nan 0.000 0.794 93 R N 0.448 120.975 120.500 0.045 0.000 3.826 93 R HA -0.162 4.178 4.340 -0.000 0.000 0.295 93 R C 0.981 177.316 176.300 0.060 0.000 1.200 93 R CA 1.866 57.992 56.100 0.042 0.000 0.818 93 R CB -2.106 28.216 30.300 0.036 0.000 1.216 93 R HN 2.051 nan 8.270 nan 0.000 0.513 94 A N 1.459 124.324 122.820 0.074 0.000 2.537 94 A HA 0.087 4.407 4.320 -0.000 0.000 0.260 94 A C 1.350 178.990 177.584 0.093 0.000 1.082 94 A CA 0.029 52.139 52.037 0.121 0.000 0.765 94 A CB 0.182 19.243 19.000 0.101 0.000 1.019 94 A HN 0.250 nan 8.150 nan 0.000 0.507 95 R N 0.998 121.566 120.500 0.113 0.000 2.397 95 R HA -0.105 4.235 4.340 -0.000 0.000 0.213 95 R C 0.786 177.127 176.300 0.069 0.000 1.102 95 R CA 1.248 57.397 56.100 0.082 0.000 1.040 95 R CB -0.719 29.630 30.300 0.082 0.000 0.844 95 R HN 0.917 nan 8.270 nan 0.000 0.478 96 R N -3.497 117.042 120.500 0.064 0.000 2.795 96 R HA 0.605 4.945 4.340 -0.000 0.000 0.268 96 R C 0.107 176.397 176.300 -0.018 0.000 1.041 96 R CA -0.226 55.890 56.100 0.027 0.000 0.927 96 R CB 0.557 30.881 30.300 0.040 0.000 1.235 96 R HN -0.197 nan 8.270 nan 0.000 0.463 97 A N 1.608 124.411 122.820 -0.028 0.000 2.243 97 A HA 0.080 4.400 4.320 -0.000 0.000 0.195 97 A C 0.077 177.599 177.584 -0.104 0.000 1.405 97 A CA 0.902 52.907 52.037 -0.054 0.000 0.651 97 A CB -0.737 18.243 19.000 -0.034 0.000 1.010 97 A HN 0.596 nan 8.150 nan 0.000 0.506 98 K N -0.934 119.410 120.400 -0.092 0.000 2.344 98 K HA 0.342 4.662 4.320 -0.000 0.000 0.260 98 K C -0.848 175.587 176.600 -0.275 0.000 0.988 98 K CA 0.653 56.843 56.287 -0.163 0.000 0.909 98 K CB 0.107 32.630 32.500 0.039 0.000 0.968 98 K HN 0.636 nan 8.250 nan 0.000 0.505 99 L N -1.145 119.774 121.223 -0.506 0.000 2.346 99 L HA 0.245 4.585 4.340 -0.000 0.000 0.260 99 L C -1.087 175.303 176.870 -0.800 0.000 1.382 99 L CA -0.177 54.161 54.840 -0.836 0.000 0.807 99 L CB -0.742 40.702 42.059 -1.025 0.000 0.957 99 L HN 0.508 nan 8.230 nan 0.000 0.524 100 Y N 0.362 120.413 120.300 -0.415 0.000 2.544 100 Y HA 0.145 4.695 4.550 -0.000 0.000 0.286 100 Y C 2.151 178.034 175.900 -0.028 0.000 1.141 100 Y CA 0.335 58.327 58.100 -0.180 0.000 1.299 100 Y CB -0.743 37.667 38.460 -0.084 0.000 1.030 100 Y HN 0.582 nan 8.280 nan 0.000 0.543 101 F N -0.060 119.994 119.950 0.173 0.000 2.244 101 F HA -0.328 4.199 4.527 -0.000 0.000 0.301 101 F C 2.047 177.889 175.800 0.069 0.000 1.050 101 F CA 1.103 59.160 58.000 0.096 0.000 1.345 101 F CB -0.963 38.077 39.000 0.067 0.000 1.070 101 F HN 0.210 nan 8.300 nan 0.000 0.519 102 I N 1.406 122.418 120.570 0.737 0.000 2.110 102 I HA -0.256 3.914 4.170 -0.000 0.000 0.236 102 I C 2.707 178.956 176.117 0.220 0.000 1.068 102 I CA 1.316 62.862 61.300 0.410 0.000 1.333 102 I CB -0.467 37.717 38.000 0.306 0.000 1.054 102 I HN 0.074 nan 8.210 nan 0.000 0.402 103 R N 0.985 121.595 120.500 0.184 0.000 2.191 103 R HA -0.303 4.037 4.340 -0.000 0.000 0.248 103 R C 2.404 178.772 176.300 0.113 0.000 1.127 103 R CA 2.454 58.635 56.100 0.135 0.000 0.943 103 R CB -1.274 29.117 30.300 0.151 0.000 0.891 103 R HN 0.612 nan 8.270 nan 0.000 0.439 104 N N 0.890 119.666 118.700 0.127 0.000 2.000 104 N HA -0.131 4.609 4.740 -0.000 0.000 0.198 104 N C 0.221 175.776 175.510 0.075 0.000 1.057 104 N CA 1.263 54.367 53.050 0.091 0.000 0.858 104 N CB -0.019 38.526 38.487 0.096 0.000 1.057 104 N HN 0.055 nan 8.380 nan 0.000 0.423 105 L N 1.224 122.496 121.223 0.082 0.000 2.294 105 L HA 0.295 4.635 4.340 -0.000 0.000 0.283 105 L C -0.452 176.448 176.870 0.050 0.000 1.015 105 L CA -0.488 54.381 54.840 0.048 0.000 0.831 105 L CB 1.618 43.690 42.059 0.022 0.000 1.217 105 L HN 0.188 nan 8.230 nan 0.000 0.420 106 S N 1.884 117.610 115.700 0.044 0.000 2.599 106 S HA 0.908 5.378 4.470 -0.000 0.000 0.287 106 S C -0.982 173.633 174.600 0.025 0.000 1.105 106 S CA -0.557 57.669 58.200 0.042 0.000 0.899 106 S CB 3.101 66.336 63.200 0.057 0.000 1.100 106 S HN 0.792 nan 8.310 nan 0.000 0.482 107 D N 1.258 121.669 120.400 0.019 0.000 5.056 107 D HA -0.122 4.518 4.640 -0.000 0.000 0.373 107 D C 0.883 177.187 176.300 0.007 0.000 1.788 107 D CA -0.239 53.768 54.000 0.012 0.000 1.041 107 D CB -0.688 40.117 40.800 0.008 0.000 1.429 107 D HN 0.664 nan 8.370 nan 0.000 0.633 108 R N 1.290 121.790 120.500 0.001 0.000 2.148 108 R HA 0.067 4.407 4.340 -0.000 0.000 0.223 108 R C 1.732 178.026 176.300 -0.010 0.000 1.088 108 R CA 1.607 57.706 56.100 -0.002 0.000 0.985 108 R CB -0.321 29.977 30.300 -0.003 0.000 0.880 108 R HN 0.372 nan 8.270 nan 0.000 0.451 109 E N 1.000 121.192 120.200 -0.015 0.000 2.021 109 E HA -0.224 4.125 4.350 -0.000 0.000 0.200 109 E C 1.894 178.471 176.600 -0.039 0.000 1.015 109 E CA 1.609 57.989 56.400 -0.033 0.000 0.824 109 E CB -0.227 29.451 29.700 -0.037 0.000 0.762 109 E HN 0.181 nan 8.360 nan 0.000 0.454 110 I N 1.415 121.973 120.570 -0.019 0.000 2.141 110 I HA -0.364 3.806 4.170 -0.000 0.000 0.243 110 I C 2.435 178.551 176.117 -0.001 0.000 1.035 110 I CA 1.975 63.275 61.300 -0.000 0.000 1.302 110 I CB -0.341 37.681 38.000 0.037 0.000 1.006 110 I HN 0.155 nan 8.210 nan 0.000 0.413 111 R N 0.309 120.810 120.500 0.002 0.000 2.275 111 R HA -0.000 4.340 4.340 -0.000 0.000 0.199 111 R C 1.726 178.021 176.300 -0.007 0.000 0.989 111 R CA 0.680 56.782 56.100 0.004 0.000 1.016 111 R CB -0.378 29.927 30.300 0.008 0.000 0.918 111 R HN 0.331 nan 8.270 nan 0.000 0.473 112 R N 0.880 121.368 120.500 -0.020 0.000 2.310 112 R HA 0.194 4.534 4.340 -0.000 0.000 0.202 112 R C 0.853 177.129 176.300 -0.040 0.000 0.933 112 R CA 0.546 56.631 56.100 -0.025 0.000 1.054 112 R CB -0.033 30.251 30.300 -0.026 0.000 0.985 112 R HN 0.235 nan 8.270 nan 0.000 0.489 113 K N 0.228 120.596 120.400 -0.053 0.000 2.306 113 K HA 0.282 4.602 4.320 -0.000 0.000 0.200 113 K C 0.077 176.656 176.600 -0.034 0.000 1.083 113 K CA 0.218 56.453 56.287 -0.086 0.000 0.959 113 K CB 0.519 32.909 32.500 -0.183 0.000 0.994 113 K HN 0.044 nan 8.250 nan 0.000 0.492 114 L N 2.887 124.109 121.223 -0.001 0.000 2.407 114 L HA 0.299 4.639 4.340 -0.000 0.000 0.261 114 L C 0.643 177.527 176.870 0.024 0.000 1.108 114 L CA -0.534 54.327 54.840 0.034 0.000 0.995 114 L CB 0.234 42.332 42.059 0.065 0.000 1.349 114 L HN 0.127 nan 8.230 nan 0.000 0.423 115 R N 2.016 122.526 120.500 0.017 0.000 2.234 115 R HA 0.455 4.795 4.340 -0.000 0.000 0.102 115 R C 0.089 176.401 176.300 0.019 0.000 0.560 115 R CA 0.062 56.170 56.100 0.014 0.000 1.847 115 R CB 0.271 30.576 30.300 0.009 0.000 0.534 115 R HN 0.513 nan 8.270 nan 0.000 0.684 116 A N 1.153 123.983 122.820 0.016 0.000 2.311 116 A HA 0.178 4.498 4.320 -0.000 0.000 0.306 116 A C -0.962 176.633 177.584 0.018 0.000 1.189 116 A CA -0.581 51.467 52.037 0.018 0.000 0.791 116 A CB 0.761 19.769 19.000 0.014 0.000 1.172 116 A HN 0.467 nan 8.150 nan 0.000 0.481 117 D N 2.856 123.269 120.400 0.022 0.000 2.422 117 D HA 0.015 4.655 4.640 -0.000 0.000 0.263 117 D C 1.442 177.752 176.300 0.016 0.000 1.334 117 D CA 0.240 54.253 54.000 0.021 0.000 1.105 117 D CB 0.141 40.956 40.800 0.025 0.000 1.107 117 D HN 0.581 nan 8.370 nan 0.000 0.522 118 R N 2.754 123.262 120.500 0.013 0.000 2.094 118 R HA -0.218 4.122 4.340 -0.000 0.000 0.239 118 R C 2.028 178.334 176.300 0.010 0.000 1.137 118 R CA 1.342 57.448 56.100 0.011 0.000 0.943 118 R CB -0.216 30.089 30.300 0.009 0.000 0.850 118 R HN 0.368 nan 8.270 nan 0.000 0.433 119 K N 0.982 121.389 120.400 0.011 0.000 2.052 119 K HA -0.209 4.111 4.320 -0.000 0.000 0.215 119 K C 2.061 178.668 176.600 0.011 0.000 1.053 119 K CA 1.772 58.065 56.287 0.010 0.000 0.934 119 K CB -0.052 32.455 32.500 0.011 0.000 0.717 119 K HN 0.129 nan 8.250 nan 0.000 0.450 120 R N -0.024 120.484 120.500 0.014 0.000 2.280 120 R HA 0.011 4.351 4.340 -0.000 0.000 0.207 120 R C 2.169 178.477 176.300 0.013 0.000 1.043 120 R CA 0.622 56.732 56.100 0.016 0.000 1.006 120 R CB -0.011 30.302 30.300 0.022 0.000 0.885 120 R HN 0.393 nan 8.270 nan 0.000 0.467 121 I N 0.008 120.584 120.570 0.011 0.000 2.729 121 I HA -0.132 4.038 4.170 -0.000 0.000 0.256 121 I C 1.674 177.795 176.117 0.006 0.000 1.115 121 I CA 0.760 62.065 61.300 0.009 0.000 1.446 121 I CB 0.166 38.172 38.000 0.009 0.000 1.176 121 I HN 0.022 nan 8.210 nan 0.000 0.446 122 D N 0.648 121.052 120.400 0.006 0.000 2.351 122 D HA -0.206 4.434 4.640 -0.000 0.000 0.216 122 D C 1.697 178.000 176.300 0.004 0.000 0.968 122 D CA 1.080 55.083 54.000 0.004 0.000 0.899 122 D CB 0.316 41.119 40.800 0.005 0.000 0.907 122 D HN 0.622 nan 8.370 nan 0.000 0.514 123 Q N -0.892 118.911 119.800 0.005 0.000 2.350 123 Q HA 0.045 4.385 4.340 -0.000 0.000 0.225 123 Q C 1.174 177.176 176.000 0.003 0.000 0.878 123 Q CA 0.134 55.939 55.803 0.004 0.000 0.935 123 Q CB 0.347 29.088 28.738 0.006 0.000 1.099 123 Q HN -0.104 nan 8.270 nan 0.000 0.527 124 D N 0.983 121.385 120.400 0.003 0.000 2.154 124 D HA -0.019 4.621 4.640 -0.000 0.000 0.211 124 D C 1.795 178.093 176.300 -0.003 0.000 0.977 124 D CA 0.835 54.835 54.000 0.001 0.000 0.869 124 D CB 0.282 41.083 40.800 0.002 0.000 1.022 124 D HN -0.008 nan 8.370 nan 0.000 0.461 125 R N 0.432 120.931 120.500 -0.002 0.000 2.237 125 R HA 0.108 4.448 4.340 -0.000 0.000 0.219 125 R C 1.718 178.017 176.300 -0.003 0.000 1.080 125 R CA 0.684 56.782 56.100 -0.003 0.000 0.995 125 R CB -0.775 29.523 30.300 -0.002 0.000 0.875 125 R HN 0.177 nan 8.270 nan 0.000 0.462 126 A N 0.817 123.636 122.820 -0.002 0.000 2.239 126 A HA 0.129 4.449 4.320 -0.000 0.000 0.209 126 A C 1.396 178.979 177.584 -0.003 0.000 1.171 126 A CA 0.891 52.927 52.037 -0.001 0.000 0.768 126 A CB -0.116 18.884 19.000 0.000 0.000 0.790 126 A HN 0.191 nan 8.150 nan 0.000 0.478 127 A N 0.891 123.708 122.820 -0.004 0.000 3.105 127 A HA 0.406 4.726 4.320 -0.000 0.000 0.272 127 A C 0.792 178.372 177.584 -0.007 0.000 1.466 127 A CA 0.266 52.299 52.037 -0.006 0.000 1.101 127 A CB -0.531 18.465 19.000 -0.008 0.000 1.065 127 A HN 0.432 nan 8.150 nan 0.000 0.643 128 E N -0.613 119.583 120.200 -0.006 0.000 2.437 128 E HA 0.028 4.378 4.350 -0.000 0.000 0.189 128 E C 0.807 177.403 176.600 -0.006 0.000 1.054 128 E CA -0.202 56.194 56.400 -0.006 0.000 0.874 128 E CB -0.380 29.317 29.700 -0.005 0.000 1.011 128 E HN 0.244 nan 8.360 nan 0.000 0.474 129 R N 1.509 122.005 120.500 -0.006 0.000 4.510 129 R HA 0.197 4.537 4.340 -0.000 0.000 0.170 129 R C 0.522 176.818 176.300 -0.007 0.000 1.906 129 R CA 0.407 56.504 56.100 -0.006 0.000 1.492 129 R CB -1.299 28.998 30.300 -0.005 0.000 1.383 129 R HN 0.240 nan 8.270 nan 0.000 0.823 130 A N 1.650 124.466 122.820 -0.007 0.000 2.220 130 A HA 0.327 4.647 4.320 -0.000 0.000 0.211 130 A C 0.970 178.551 177.584 -0.006 0.000 1.176 130 A CA 0.318 52.351 52.037 -0.007 0.000 0.834 130 A CB -0.073 18.922 19.000 -0.008 0.000 0.868 130 A HN 0.617 nan 8.150 nan 0.000 0.488 131 A N 1.354 124.171 122.820 -0.005 0.000 2.336 131 A HA -0.093 4.227 4.320 -0.000 0.000 0.311 131 A C 0.334 177.915 177.584 -0.005 0.000 0.919 131 A CA 0.657 52.691 52.037 -0.005 0.000 1.275 131 A CB -0.837 18.160 19.000 -0.004 0.000 0.717 131 A HN 0.480 nan 8.150 nan 0.000 0.359 132 K N 2.414 122.811 120.400 -0.005 0.000 2.243 132 K HA 0.071 4.391 4.320 -0.000 0.000 0.232 132 K C 0.229 176.827 176.600 -0.004 0.000 1.237 132 K CA 0.205 56.489 56.287 -0.005 0.000 1.161 132 K CB 0.202 32.699 32.500 -0.005 0.000 1.505 132 K HN 0.778 nan 8.250 nan 0.000 0.271 133 E N 2.945 123.142 120.200 -0.004 0.000 2.079 133 E HA 0.054 4.404 4.350 -0.000 0.000 0.252 133 E C -1.102 175.496 176.600 -0.004 0.000 0.992 133 E CA -0.249 56.149 56.400 -0.004 0.000 0.829 133 E CB 0.471 30.169 29.700 -0.003 0.000 1.158 133 E HN 0.249 nan 8.360 nan 0.000 0.435 134 E N 1.770 121.968 120.200 -0.004 0.000 2.366 134 E HA 0.506 4.856 4.350 -0.000 0.000 0.278 134 E C -1.271 175.327 176.600 -0.003 0.000 0.923 134 E CA 0.078 56.476 56.400 -0.004 0.000 0.761 134 E CB 1.688 31.386 29.700 -0.004 0.000 1.231 134 E HN 0.429 nan 8.360 nan 0.000 0.443 135 A N 2.990 125.808 122.820 -0.003 0.000 2.578 135 A HA -0.190 4.130 4.320 -0.000 0.000 0.298 135 A C 0.510 178.092 177.584 -0.003 0.000 1.472 135 A CA 1.813 53.848 52.037 -0.003 0.000 0.734 135 A CB -1.719 17.279 19.000 -0.003 0.000 1.091 135 A HN 0.506 nan 8.150 nan 0.000 0.426 136 Q N -1.599 118.200 119.800 -0.002 0.000 1.466 136 Q HA 0.196 4.536 4.340 -0.000 0.000 0.156 136 Q C -0.050 175.948 176.000 -0.002 0.000 0.637 136 Q CA 1.265 57.067 55.803 -0.002 0.000 0.669 136 Q CB 0.516 29.253 28.738 -0.002 0.000 1.155 136 Q HN 0.694 nan 8.270 nan 0.000 0.356 137 K N 0.102 120.501 120.400 -0.002 0.000 3.157 137 K HA 0.808 5.128 4.320 -0.000 0.000 0.173 137 K C -1.269 175.330 176.600 -0.002 0.000 1.127 137 K CA 0.218 56.504 56.287 -0.002 0.000 0.849 137 K CB 1.641 34.140 32.500 -0.002 0.000 1.038 137 K HN 0.166 nan 8.250 nan 0.000 0.603 138 A N 0.000 122.819 122.820 -0.002 0.000 2.254 138 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 138 A CA 0.000 nan 52.037 nan 0.000 0.836 138 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 138 A HN 0.000 nan 8.150 nan 0.000 0.486