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 2v49_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 2.604 121.304 118.700 -0.000 0.000 3.105 2 N HA 0.159 4.899 4.740 -0.000 0.000 0.309 2 N C -0.220 175.290 175.510 0.000 0.000 1.291 2 N CA 0.285 53.335 53.050 -0.000 0.000 1.153 2 N CB -0.156 38.331 38.487 0.000 0.000 1.447 2 N HN 0.370 nan 8.380 nan 0.000 0.555 3 R N -1.004 119.496 120.500 -0.000 0.000 2.548 3 R HA 0.146 4.486 4.340 -0.000 0.000 0.449 3 R C 1.478 177.778 176.300 -0.001 0.000 0.928 3 R CA -0.301 55.798 56.100 -0.000 0.000 1.107 3 R CB -0.357 29.943 30.300 -0.001 0.000 1.557 3 R HN 0.245 nan 8.270 nan 0.000 0.584 4 G N 1.341 110.141 108.800 -0.001 0.000 2.728 4 G HA2 -0.416 3.544 3.960 -0.000 0.000 0.224 4 G HA3 -0.416 3.544 3.960 -0.000 0.000 0.224 4 G C 1.300 176.199 174.900 -0.001 0.000 1.139 4 G CA 1.790 46.889 45.100 -0.001 0.000 0.761 4 G HN 0.431 nan 8.290 nan 0.000 0.621 5 A N 0.267 123.088 122.820 0.000 0.000 1.832 5 A HA 0.220 4.540 4.320 -0.000 0.000 0.214 5 A C 2.438 180.022 177.584 -0.000 0.000 1.204 5 A CA 1.408 53.446 52.037 0.002 0.000 0.606 5 A CB -0.695 18.308 19.000 0.005 0.000 0.849 5 A HN 0.452 nan 8.150 nan 0.000 0.445 6 L N -0.117 121.106 121.223 -0.000 0.000 2.051 6 L HA -0.257 4.083 4.340 -0.000 0.000 0.214 6 L C 2.433 179.298 176.870 -0.008 0.000 1.076 6 L CA 1.840 56.679 54.840 -0.003 0.000 0.758 6 L CB -0.345 41.713 42.059 -0.001 0.000 0.890 6 L HN 0.495 nan 8.230 nan 0.000 0.433 7 I N -0.169 120.396 120.570 -0.008 0.000 2.127 7 I HA -0.363 3.807 4.170 -0.000 0.000 0.241 7 I C 2.422 178.528 176.117 -0.018 0.000 1.075 7 I CA 1.633 62.927 61.300 -0.011 0.000 1.334 7 I CB -0.444 37.551 38.000 -0.008 0.000 1.040 7 I HN 0.251 nan 8.210 nan 0.000 0.405 8 K N 1.247 121.638 120.400 -0.014 0.000 2.585 8 K HA -0.064 4.256 4.320 -0.000 0.000 0.194 8 K C 1.151 177.733 176.600 -0.030 0.000 1.037 8 K CA 0.585 56.861 56.287 -0.018 0.000 0.964 8 K CB -0.012 32.484 32.500 -0.006 0.000 0.787 8 K HN 0.329 nan 8.250 nan 0.000 0.488 9 L N 0.957 122.161 121.223 -0.032 0.000 3.034 9 L HA 0.097 4.437 4.340 -0.000 0.000 0.245 9 L C 0.213 177.041 176.870 -0.070 0.000 1.295 9 L CA -0.414 54.397 54.840 -0.048 0.000 1.068 9 L CB 0.877 42.923 42.059 -0.021 0.000 1.426 9 L HN -0.014 nan 8.230 nan 0.000 0.531 10 V N -2.071 117.794 119.914 -0.082 0.000 3.177 10 V HA -0.003 4.117 4.120 -0.000 0.000 0.220 10 V C 1.762 177.798 176.094 -0.095 0.000 1.395 10 V CA 0.149 62.406 62.300 -0.072 0.000 1.317 10 V CB 0.563 32.364 31.823 -0.037 0.000 1.148 10 V HN 0.266 nan 8.190 nan 0.000 0.499 11 E N 2.296 122.436 120.200 -0.099 0.000 2.187 11 E HA -0.153 4.197 4.350 -0.000 0.000 0.199 11 E C 1.281 177.724 176.600 -0.261 0.000 1.004 11 E CA 1.329 57.663 56.400 -0.110 0.000 0.813 11 E CB -0.650 28.988 29.700 -0.103 0.000 0.736 11 E HN 0.683 nan 8.360 nan 0.000 0.468 12 S N 1.317 116.818 115.700 -0.332 0.000 3.024 12 S HA 0.270 4.740 4.470 -0.000 0.000 0.316 12 S C 0.597 174.966 174.600 -0.385 0.000 1.197 12 S CA -0.455 57.380 58.200 -0.607 0.000 1.097 12 S CB 0.348 63.240 63.200 -0.513 0.000 1.471 12 S HN -0.021 nan 8.310 nan 0.000 0.543 13 R N 1.611 121.988 120.500 -0.204 0.000 2.698 13 R HA 0.305 4.645 4.340 -0.000 0.000 0.422 13 R C -1.022 175.529 176.300 0.419 0.000 1.073 13 R CA -0.641 55.523 56.100 0.107 0.000 1.054 13 R CB -0.632 29.756 30.300 0.146 0.000 1.373 13 R HN 0.608 nan 8.270 nan 0.000 0.593 14 Y N -1.758 118.419 120.300 -0.204 0.000 2.426 14 Y HA 0.294 4.844 4.550 -0.000 0.000 0.249 14 Y C 0.707 176.668 175.900 0.101 0.000 1.103 14 Y CA -1.187 56.889 58.100 -0.040 0.000 1.256 14 Y CB -0.125 38.349 38.460 0.023 0.000 1.208 14 Y HN -0.099 nan 8.280 nan 0.000 0.519 15 V N 4.133 124.164 119.914 0.196 0.000 2.625 15 V HA -0.018 4.102 4.120 -0.000 0.000 0.305 15 V C 0.054 176.244 176.094 0.159 0.000 1.055 15 V CA 0.237 62.737 62.300 0.333 0.000 1.209 15 V CB 0.243 32.192 31.823 0.210 0.000 0.877 15 V HN 0.160 nan 8.190 nan 0.000 0.489 16 R N 4.845 125.348 120.500 0.006 0.000 2.310 16 R HA 0.326 4.666 4.340 -0.000 0.000 0.316 16 R C -0.200 176.038 176.300 -0.105 0.000 1.004 16 R CA -0.186 55.875 56.100 -0.064 0.000 0.900 16 R CB 1.200 31.451 30.300 -0.083 0.000 1.152 16 R HN 0.878 nan 8.270 nan 0.000 0.513 17 T N 1.807 116.338 114.554 -0.037 0.000 2.767 17 T HA 0.329 4.679 4.350 -0.000 0.000 0.288 17 T C 0.454 175.132 174.700 -0.038 0.000 0.963 17 T CA -0.026 62.057 62.100 -0.029 0.000 1.019 17 T CB 0.379 69.249 68.868 0.003 0.000 0.923 17 T HN 0.741 nan 8.240 nan 0.000 0.468 18 D N 3.219 123.589 120.400 -0.050 0.000 2.775 18 D HA -0.081 4.559 4.640 -0.000 0.000 0.693 18 D C -0.088 176.168 176.300 -0.073 0.000 0.434 18 D CA -0.252 53.717 54.000 -0.053 0.000 1.178 18 D CB -0.913 39.856 40.800 -0.051 0.000 1.270 18 D HN 0.511 nan 8.370 nan 0.000 0.310 19 L N 2.638 123.805 121.223 -0.093 0.000 2.367 19 L HA 0.470 4.810 4.340 -0.000 0.000 0.275 19 L C -1.735 175.050 176.870 -0.142 0.000 1.129 19 L CA -1.450 53.308 54.840 -0.137 0.000 0.839 19 L CB -0.343 41.623 42.059 -0.154 0.000 1.133 19 L HN -0.206 nan 8.230 nan 0.000 0.453 20 P HA -0.028 nan 4.420 nan 0.000 0.275 20 P C -0.690 176.528 177.300 -0.137 0.000 1.262 20 P CA -0.207 62.797 63.100 -0.159 0.000 0.834 20 P CB 0.440 32.022 31.700 -0.197 0.000 1.098 21 E N -0.627 119.552 120.200 -0.033 0.000 2.227 21 E HA 0.602 4.952 4.350 -0.000 0.000 0.268 21 E C -0.964 175.811 176.600 0.292 0.000 0.907 21 E CA -0.625 55.875 56.400 0.167 0.000 0.786 21 E CB 0.771 30.536 29.700 0.109 0.000 1.191 21 E HN 0.432 nan 8.360 nan 0.000 0.411 22 F N 0.478 120.374 119.950 -0.091 0.000 3.129 22 F HA 0.713 5.240 4.527 -0.000 0.000 0.326 22 F C -1.137 174.625 175.800 -0.064 0.000 1.202 22 F CA -1.433 56.521 58.000 -0.077 0.000 0.929 22 F CB 1.340 40.279 39.000 -0.100 0.000 1.473 22 F HN 0.510 nan 8.300 nan 0.000 0.512 23 R N -1.693 118.800 120.500 -0.013 0.000 4.584 23 R HA 0.171 4.511 4.340 -0.000 0.000 0.251 23 R C -3.187 173.090 176.300 -0.039 0.000 0.957 23 R CA -1.242 54.771 56.100 -0.146 0.000 1.195 23 R CB 0.145 30.390 30.300 -0.093 0.000 1.233 23 R HN 0.356 nan 8.270 nan 0.000 0.630 24 P HA -0.364 nan 4.420 nan 0.000 0.193 24 P C 0.944 178.262 177.300 0.030 0.000 1.091 24 P CA 2.590 65.675 63.100 -0.024 0.000 0.737 24 P CB -0.304 31.379 31.700 -0.028 0.000 0.560 25 G N -1.043 107.789 108.800 0.053 0.000 2.751 25 G HA2 0.122 4.082 3.960 -0.000 0.000 0.142 25 G HA3 0.122 4.082 3.960 -0.000 0.000 0.142 25 G C -0.306 174.646 174.900 0.087 0.000 1.783 25 G CA 0.863 46.005 45.100 0.071 0.000 1.018 25 G HN 0.291 nan 8.290 nan 0.000 0.474 26 D N -2.174 118.284 120.400 0.097 0.000 2.354 26 D HA 0.388 5.028 4.640 -0.000 0.000 0.230 26 D C 0.087 176.442 176.300 0.091 0.000 1.361 26 D CA -0.321 53.738 54.000 0.097 0.000 0.992 26 D CB 1.090 41.927 40.800 0.062 0.000 1.409 26 D HN 0.321 nan 8.370 nan 0.000 0.573 27 T N 1.237 115.871 114.554 0.133 0.000 3.030 27 T HA 0.808 5.158 4.350 -0.000 0.000 0.274 27 T C -0.738 174.021 174.700 0.098 0.000 1.187 27 T CA -0.233 61.911 62.100 0.074 0.000 0.949 27 T CB 0.447 69.314 68.868 -0.001 0.000 2.268 27 T HN 0.422 nan 8.240 nan 0.000 0.554 28 V N 1.147 121.133 119.914 0.120 0.000 2.830 28 V HA 0.322 4.442 4.120 -0.000 0.000 0.262 28 V C -1.465 174.708 176.094 0.132 0.000 1.866 28 V CA -0.676 61.732 62.300 0.180 0.000 0.916 28 V CB 1.086 32.959 31.823 0.084 0.000 1.346 28 V HN 0.994 nan 8.190 nan 0.000 0.563 29 R N 2.641 123.263 120.500 0.204 0.000 2.594 29 R HA 0.755 5.095 4.340 -0.000 0.000 0.265 29 R C -0.179 176.132 176.300 0.018 0.000 1.070 29 R CA 0.135 56.278 56.100 0.071 0.000 0.909 29 R CB 2.029 32.310 30.300 -0.032 0.000 1.243 29 R HN 1.567 nan 8.270 nan 0.000 0.455 30 V N 0.894 120.798 119.914 -0.016 0.000 3.629 30 V HA 0.318 4.438 4.120 -0.000 0.000 0.280 30 V C -0.011 175.913 176.094 -0.284 0.000 1.307 30 V CA 0.612 62.858 62.300 -0.090 0.000 1.393 30 V CB 0.078 31.851 31.823 -0.084 0.000 1.090 30 V HN 1.161 nan 8.190 nan 0.000 0.513 31 S N -0.010 115.455 115.700 -0.392 0.000 2.710 31 S HA 0.459 4.929 4.470 -0.000 0.000 0.274 31 S C -0.251 173.888 174.600 -0.769 0.000 1.029 31 S CA -0.505 57.225 58.200 -0.784 0.000 0.864 31 S CB 0.046 62.343 63.200 -1.505 0.000 1.103 31 S HN 2.447 nan 8.310 nan 0.000 0.460 32 Y N 0.009 120.298 120.300 -0.019 0.000 1.339 32 Y HA 0.012 4.562 4.550 -0.000 0.000 0.085 32 Y C 0.423 176.325 175.900 0.004 0.000 0.588 32 Y CA 1.092 59.188 58.100 -0.007 0.000 0.250 32 Y CB -1.136 37.320 38.460 -0.008 0.000 0.534 32 Y HN 1.201 nan 8.280 nan 0.000 0.829 33 K N -2.430 118.227 120.400 0.430 0.000 1.735 33 K HA -0.005 4.315 4.320 -0.000 0.000 1.049 33 K C -0.823 175.845 176.600 0.113 0.000 0.760 33 K CA 0.612 57.035 56.287 0.227 0.000 0.857 33 K CB -1.332 31.265 32.500 0.162 0.000 3.476 33 K HN 0.566 nan 8.250 nan 0.000 0.109 34 V N 3.012 122.966 119.914 0.067 0.000 3.416 34 V HA -0.058 4.062 4.120 -0.000 0.000 0.334 34 V C 1.269 177.381 176.094 0.030 0.000 1.271 34 V CA 0.578 62.899 62.300 0.035 0.000 1.274 34 V CB -0.924 30.903 31.823 0.007 0.000 1.153 34 V HN 0.503 nan 8.190 nan 0.000 0.433 35 K N 0.250 120.674 120.400 0.039 0.000 2.399 35 K HA 0.498 4.818 4.320 -0.000 0.000 0.247 35 K C 0.490 177.107 176.600 0.029 0.000 1.036 35 K CA -0.518 55.788 56.287 0.032 0.000 0.977 35 K CB 0.957 33.480 32.500 0.037 0.000 1.272 35 K HN -0.004 nan 8.250 nan 0.000 0.501 36 E N -1.069 119.146 120.200 0.025 0.000 2.868 36 E HA -0.187 4.163 4.350 -0.000 0.000 0.278 36 E C 0.304 176.914 176.600 0.018 0.000 1.009 36 E CA 0.457 56.870 56.400 0.022 0.000 0.856 36 E CB -1.815 27.900 29.700 0.024 0.000 1.428 36 E HN 1.087 nan 8.360 nan 0.000 0.423 37 G N 0.542 109.352 108.800 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 -0.073 174.836 174.900 0.014 0.000 1.018 37 G CA 1.097 46.205 45.100 0.013 0.000 0.855 37 G HN 0.821 nan 8.290 nan 0.000 0.507 38 N N -2.427 116.283 118.700 0.017 0.000 2.934 38 N HA 0.395 5.135 4.740 -0.000 0.000 0.253 38 N C -0.212 175.312 175.510 0.023 0.000 1.466 38 N CA -1.299 51.762 53.050 0.018 0.000 0.858 38 N CB 0.677 39.174 38.487 0.017 0.000 1.459 38 N HN 0.050 nan 8.380 nan 0.000 0.532 39 R N 0.411 120.925 120.500 0.023 0.000 3.179 39 R HA 0.226 4.566 4.340 -0.000 0.000 0.317 39 R C -0.182 176.139 176.300 0.036 0.000 1.331 39 R CA -0.190 55.928 56.100 0.030 0.000 1.184 39 R CB 0.096 30.411 30.300 0.025 0.000 1.408 39 R HN 0.724 nan 8.270 nan 0.000 0.598 40 T N -2.540 112.036 114.554 0.036 0.000 2.858 40 T HA 0.616 4.966 4.350 -0.000 0.000 0.285 40 T C -0.473 174.250 174.700 0.039 0.000 1.052 40 T CA -0.943 61.177 62.100 0.033 0.000 1.009 40 T CB 2.411 71.292 68.868 0.022 0.000 1.241 40 T HN 0.096 nan 8.240 nan 0.000 0.542 41 R N 0.181 120.698 120.500 0.028 0.000 8.797 41 R HA -0.062 4.278 4.340 -0.000 0.000 0.249 41 R C -1.367 174.939 176.300 0.009 0.000 0.811 41 R CA 0.073 56.188 56.100 0.026 0.000 2.137 41 R CB -1.376 28.949 30.300 0.042 0.000 1.139 41 R HN 1.089 nan 8.270 nan 0.000 1.043 42 I N 0.904 121.472 120.570 -0.005 0.000 2.479 42 I HA 0.389 4.559 4.170 -0.000 0.000 0.279 42 I C 0.348 176.452 176.117 -0.022 0.000 1.102 42 I CA -0.625 60.657 61.300 -0.031 0.000 1.196 42 I CB 1.414 39.397 38.000 -0.029 0.000 1.427 42 I HN 0.370 nan 8.210 nan 0.000 0.503 43 Q N 5.031 124.817 119.800 -0.023 0.000 2.322 43 Q HA 0.204 4.544 4.340 -0.000 0.000 0.256 43 Q C -0.629 175.390 176.000 0.033 0.000 0.960 43 Q CA -0.643 55.170 55.803 0.017 0.000 0.934 43 Q CB 1.228 29.999 28.738 0.055 0.000 1.200 43 Q HN 0.804 nan 8.270 nan 0.000 0.435 44 D N 2.502 122.931 120.400 0.049 0.000 2.368 44 D HA 0.172 4.812 4.640 -0.000 0.000 0.240 44 D C -0.919 175.492 176.300 0.186 0.000 1.169 44 D CA -0.064 53.981 54.000 0.075 0.000 0.906 44 D CB 0.466 41.285 40.800 0.032 0.000 1.187 44 D HN 0.398 nan 8.370 nan 0.000 0.435 45 F N 0.241 120.218 119.950 0.046 0.000 2.941 45 F HA 0.282 4.810 4.527 0.000 0.000 0.359 45 F C -1.056 174.794 175.800 0.082 0.000 1.231 45 F CA -1.016 57.031 58.000 0.079 0.000 1.089 45 F CB 1.560 40.667 39.000 0.179 0.000 1.407 45 F HN 0.287 nan 8.300 nan 0.000 0.538 46 E N 3.490 123.385 120.200 -0.508 0.000 2.301 46 E HA 0.769 5.119 4.350 -0.000 0.000 0.275 46 E C -0.086 176.173 176.600 -0.569 0.000 1.030 46 E CA 0.043 56.213 56.400 -0.384 0.000 0.852 46 E CB 1.537 31.099 29.700 -0.231 0.000 1.060 46 E HN 0.978 nan 8.360 nan 0.000 0.401 47 G N 1.888 110.531 108.800 -0.263 0.000 2.316 47 G HA2 0.357 4.317 3.960 -0.000 0.000 0.296 47 G HA3 0.357 4.317 3.960 -0.000 0.000 0.296 47 G C -1.568 173.327 174.900 -0.008 0.000 1.399 47 G CA -0.799 44.199 45.100 -0.171 0.000 0.833 47 G HN 0.378 nan 8.290 nan 0.000 0.565 48 I N -0.046 120.536 120.570 0.019 0.000 2.664 48 I HA 0.555 4.725 4.170 -0.000 0.000 0.308 48 I C 0.636 176.808 176.117 0.093 0.000 0.984 48 I CA -1.155 60.180 61.300 0.059 0.000 1.213 48 I CB 1.838 39.863 38.000 0.041 0.000 1.379 48 I HN 0.397 nan 8.210 nan 0.000 0.501 49 V N 6.104 126.089 119.914 0.119 0.000 2.368 49 V HA 0.283 4.403 4.120 -0.000 0.000 0.266 49 V C 0.293 176.389 176.094 0.003 0.000 1.045 49 V CA 0.283 62.662 62.300 0.132 0.000 0.899 49 V CB 0.087 32.022 31.823 0.188 0.000 1.006 49 V HN 0.681 nan 8.190 nan 0.000 0.470 50 I N 5.561 126.094 120.570 -0.061 0.000 2.900 50 I HA 0.373 4.543 4.170 -0.000 0.000 0.251 50 I C 1.402 177.367 176.117 -0.254 0.000 1.102 50 I CA 0.631 61.800 61.300 -0.220 0.000 1.457 50 I CB -0.309 37.489 38.000 -0.337 0.000 1.285 50 I HN 0.517 nan 8.210 nan 0.000 0.459 51 R N 2.840 123.232 120.500 -0.180 0.000 2.540 51 R HA 0.692 5.032 4.340 -0.000 0.000 0.287 51 R C -1.222 175.072 176.300 -0.009 0.000 0.980 51 R CA -0.497 55.525 56.100 -0.129 0.000 0.966 51 R CB 1.152 31.388 30.300 -0.107 0.000 1.106 51 R HN 0.322 nan 8.270 nan 0.000 0.480 52 I N 1.599 122.151 120.570 -0.029 0.000 2.612 52 I HA 0.273 4.443 4.170 -0.000 0.000 0.273 52 I C -1.079 175.023 176.117 -0.026 0.000 1.266 52 I CA -1.013 60.279 61.300 -0.014 0.000 1.125 52 I CB 1.258 39.137 38.000 -0.202 0.000 1.382 52 I HN 0.496 nan 8.210 nan 0.000 0.463 53 R N 5.391 125.900 120.500 0.015 0.000 2.288 53 R HA 0.570 4.910 4.340 -0.000 0.000 0.326 53 R C -0.940 175.369 176.300 0.014 0.000 0.959 53 R CA -0.562 55.541 56.100 0.004 0.000 0.834 53 R CB 1.194 31.498 30.300 0.006 0.000 1.157 53 R HN 0.771 nan 8.270 nan 0.000 0.470 54 R N 2.399 122.902 120.500 0.005 0.000 2.590 54 R HA 0.089 4.429 4.340 -0.000 0.000 0.274 54 R C -0.143 176.167 176.300 0.016 0.000 1.061 54 R CA 0.130 56.240 56.100 0.016 0.000 1.081 54 R CB 0.231 30.537 30.300 0.009 0.000 0.984 54 R HN 0.735 nan 8.270 nan 0.000 0.448 55 N N 0.466 119.181 118.700 0.024 0.000 2.776 55 N HA 0.100 4.840 4.740 -0.000 0.000 0.215 55 N C 0.097 175.627 175.510 0.033 0.000 1.347 55 N CA 0.724 53.783 53.050 0.015 0.000 1.323 55 N CB 0.493 38.974 38.487 -0.010 0.000 1.547 55 N HN 0.824 nan 8.380 nan 0.000 0.582 56 G N 1.491 110.327 108.800 0.061 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 0.875 175.868 174.900 0.155 0.000 1.246 56 G CA 0.571 45.731 45.100 0.100 0.000 1.000 56 G HN 0.450 nan 8.290 nan 0.000 0.550 57 F N 3.377 123.303 119.950 -0.040 0.000 2.001 57 F HA -0.107 4.420 4.527 0.000 0.000 0.301 57 F C 1.902 177.573 175.800 -0.214 0.000 1.293 57 F CA 1.655 59.577 58.000 -0.130 0.000 1.196 57 F CB -0.541 38.369 39.000 -0.150 0.000 0.944 57 F HN 0.670 nan 8.300 nan 0.000 0.525 58 N N 1.167 119.402 118.700 -0.774 0.000 2.399 58 N HA 0.010 4.750 4.740 -0.000 0.000 0.284 58 N C -1.047 174.301 175.510 -0.270 0.000 1.283 58 N CA 0.101 52.693 53.050 -0.765 0.000 0.972 58 N CB 0.510 38.560 38.487 -0.728 0.000 1.328 58 N HN 0.209 nan 8.380 nan 0.000 0.486 59 T N 1.240 115.715 114.554 -0.132 0.000 2.890 59 T HA 0.233 4.583 4.350 -0.000 0.000 0.295 59 T C -0.182 174.586 174.700 0.113 0.000 0.993 59 T CA -0.619 61.488 62.100 0.013 0.000 0.979 59 T CB 1.101 70.011 68.868 0.071 0.000 0.967 59 T HN 0.604 nan 8.240 nan 0.000 0.441 60 T N 2.485 117.091 114.554 0.086 0.000 2.944 60 T HA 0.869 5.219 4.350 -0.000 0.000 0.284 60 T C -0.372 174.454 174.700 0.211 0.000 1.010 60 T CA -0.768 61.410 62.100 0.130 0.000 1.025 60 T CB 1.080 69.944 68.868 -0.007 0.000 1.079 60 T HN 0.709 nan 8.240 nan 0.000 0.516 61 F N -1.472 118.515 119.950 0.062 0.000 2.645 61 F HA 0.812 5.338 4.527 -0.000 0.000 0.310 61 F C -0.756 175.065 175.800 0.035 0.000 1.102 61 F CA -1.004 57.002 58.000 0.009 0.000 0.952 61 F CB 1.580 40.572 39.000 -0.012 0.000 1.326 61 F HN 0.930 nan 8.300 nan 0.000 0.456 62 T N -0.226 114.321 114.554 -0.012 0.000 2.900 62 T HA 0.763 5.113 4.350 -0.000 0.000 0.303 62 T C -1.181 173.507 174.700 -0.020 0.000 1.142 62 T CA -0.680 61.306 62.100 -0.190 0.000 1.007 62 T CB 1.355 70.108 68.868 -0.191 0.000 1.156 62 T HN 1.319 nan 8.240 nan 0.000 0.490 63 V N -0.197 119.685 119.914 -0.053 0.000 2.815 63 V HA 0.895 5.015 4.120 -0.000 0.000 0.314 63 V C -0.251 175.897 176.094 0.090 0.000 1.064 63 V CA -1.263 61.096 62.300 0.098 0.000 0.952 63 V CB 1.715 33.686 31.823 0.247 0.000 1.020 63 V HN 1.257 nan 8.190 nan 0.000 0.439 64 R N 2.100 122.628 120.500 0.047 0.000 2.533 64 R HA 0.752 5.092 4.340 -0.000 0.000 0.288 64 R C -1.405 174.884 176.300 -0.018 0.000 1.039 64 R CA -0.616 55.502 56.100 0.030 0.000 0.909 64 R CB 2.022 32.335 30.300 0.021 0.000 1.195 64 R HN 0.925 nan 8.270 nan 0.000 0.438 65 K N 2.493 122.860 120.400 -0.055 0.000 2.536 65 K HA 0.379 4.699 4.320 -0.000 0.000 0.269 65 K C -1.716 174.850 176.600 -0.057 0.000 0.965 65 K CA -0.673 55.564 56.287 -0.083 0.000 0.860 65 K CB 2.292 34.683 32.500 -0.181 0.000 1.423 65 K HN 0.274 nan 8.250 nan 0.000 0.438 66 V N 1.930 121.822 119.914 -0.035 0.000 2.406 66 V HA 0.460 4.580 4.120 -0.000 0.000 0.272 66 V C -0.273 175.809 176.094 -0.021 0.000 1.043 66 V CA -0.662 61.633 62.300 -0.008 0.000 0.915 66 V CB 1.021 32.854 31.823 0.017 0.000 0.988 66 V HN 0.659 nan 8.190 nan 0.000 0.466 67 S N 4.494 120.180 115.700 -0.024 0.000 2.530 67 S HA 0.550 5.020 4.470 -0.000 0.000 0.322 67 S C -0.272 174.367 174.600 0.065 0.000 1.085 67 S CA -0.435 57.720 58.200 -0.075 0.000 1.096 67 S CB 0.044 63.134 63.200 -0.184 0.000 0.988 67 S HN 0.755 nan 8.310 nan 0.000 0.466 68 Y N 3.025 123.326 120.300 0.002 0.000 3.001 68 Y HA -0.355 4.195 4.550 -0.000 0.000 0.199 68 Y C 1.516 177.422 175.900 0.008 0.000 1.320 68 Y CA 0.257 58.361 58.100 0.006 0.000 0.974 68 Y CB -1.602 36.864 38.460 0.011 0.000 1.291 68 Y HN 1.189 nan 8.280 nan 0.000 0.465 69 G N -1.378 107.515 108.800 0.155 0.000 3.586 69 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.212 69 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.212 69 G C -0.060 174.881 174.900 0.068 0.000 1.411 69 G CA -0.210 44.943 45.100 0.088 0.000 0.898 69 G HN 0.470 nan 8.290 nan 0.000 0.575 70 V N 3.287 123.244 119.914 0.071 0.000 2.508 70 V HA 0.556 4.676 4.120 -0.000 0.000 0.281 70 V C 1.412 177.531 176.094 0.042 0.000 1.041 70 V CA 0.289 62.620 62.300 0.052 0.000 1.016 70 V CB 0.887 32.741 31.823 0.052 0.000 0.984 70 V HN 1.045 nan 8.190 nan 0.000 0.478 71 G N 3.673 112.495 108.800 0.037 0.000 2.476 71 G HA2 0.528 4.488 3.960 -0.000 0.000 0.269 71 G HA3 0.528 4.488 3.960 -0.000 0.000 0.269 71 G C -0.876 174.046 174.900 0.036 0.000 1.195 71 G CA -0.225 44.893 45.100 0.030 0.000 0.843 71 G HN 0.608 nan 8.290 nan 0.000 0.545 72 V N 0.907 120.845 119.914 0.040 0.000 3.120 72 V HA 0.536 4.656 4.120 -0.000 0.000 0.303 72 V C -0.789 175.366 176.094 0.101 0.000 1.238 72 V CA -0.818 61.523 62.300 0.069 0.000 1.008 72 V CB 2.345 34.226 31.823 0.096 0.000 1.064 72 V HN 1.032 nan 8.190 nan 0.000 0.434 73 E N 3.487 123.743 120.200 0.092 0.000 2.317 73 E HA 0.755 5.105 4.350 -0.000 0.000 0.270 73 E C -1.205 175.390 176.600 -0.009 0.000 0.885 73 E CA -1.081 55.368 56.400 0.081 0.000 0.760 73 E CB 3.280 32.993 29.700 0.021 0.000 1.227 73 E HN 0.502 nan 8.360 nan 0.000 0.434 74 R N 1.325 121.740 120.500 -0.142 0.000 2.807 74 R HA 0.496 4.836 4.340 -0.000 0.000 0.276 74 R C -1.082 174.860 176.300 -0.598 0.000 0.979 74 R CA -0.986 54.816 56.100 -0.497 0.000 0.928 74 R CB 1.492 31.112 30.300 -1.133 0.000 1.191 74 R HN 0.486 nan 8.270 nan 0.000 0.471 75 I N 2.860 123.126 120.570 -0.507 0.000 2.339 75 I HA 0.301 4.471 4.170 -0.000 0.000 0.290 75 I C -0.682 175.228 176.117 -0.344 0.000 0.994 75 I CA 0.147 61.204 61.300 -0.406 0.000 1.191 75 I CB 0.991 38.867 38.000 -0.206 0.000 1.343 75 I HN 0.399 nan 8.210 nan 0.000 0.458 76 F N 7.172 126.782 119.950 -0.567 0.000 2.375 76 F HA 0.317 4.844 4.527 0.000 0.000 0.361 76 F C -1.436 174.134 175.800 -0.383 0.000 1.117 76 F CA -1.796 55.817 58.000 -0.646 0.000 1.037 76 F CB 1.714 39.892 39.000 -1.371 0.000 1.192 76 F HN 0.393 nan 8.300 nan 0.000 0.452 77 P HA -0.188 nan 4.420 nan 0.000 0.216 77 P C 0.751 178.229 177.300 0.297 0.000 1.150 77 P CA 1.451 64.617 63.100 0.109 0.000 0.837 77 P CB 0.413 32.155 31.700 0.069 0.000 0.786 78 L N -4.702 116.777 121.223 0.427 0.000 4.447 78 L HA -0.185 4.155 4.340 -0.000 0.000 0.400 78 L C -1.257 175.899 176.870 0.477 0.000 1.110 78 L CA 0.395 55.580 54.840 0.576 0.000 1.010 78 L CB -1.919 40.554 42.059 0.689 0.000 2.154 78 L HN 0.166 nan 8.230 nan 0.000 0.685 79 H N -1.375 117.797 119.070 0.170 0.000 3.038 79 H HA 0.782 5.338 4.556 -0.000 0.000 0.362 79 H C 0.284 175.705 175.328 0.156 0.000 1.167 79 H CA 0.138 56.296 56.048 0.184 0.000 1.197 79 H CB 1.784 31.713 29.762 0.279 0.000 1.840 79 H HN 0.287 nan 8.280 nan 0.000 0.540 80 S N 0.779 116.615 115.700 0.227 0.000 3.704 80 S HA -0.160 4.310 4.470 -0.000 0.000 0.630 80 S C -2.449 172.224 174.600 0.122 0.000 2.383 80 S CA 0.002 58.301 58.200 0.165 0.000 3.461 80 S CB -1.670 61.653 63.200 0.203 0.000 0.276 80 S HN 0.710 nan 8.310 nan 0.000 1.191 81 P HA 0.120 nan 4.420 nan 0.000 0.198 81 P C -0.138 177.229 177.300 0.112 0.000 0.910 81 P CA 1.259 64.482 63.100 0.205 0.000 1.202 81 P CB -0.276 31.662 31.700 0.398 0.000 1.231 82 L N 3.337 124.528 121.223 -0.053 0.000 1.492 82 L HA 0.213 4.553 4.340 -0.000 0.000 0.135 82 L C 1.057 177.827 176.870 -0.167 0.000 1.363 82 L CA 0.111 54.836 54.840 -0.191 0.000 1.164 82 L CB -0.987 40.984 42.059 -0.146 0.000 2.427 82 L HN 0.271 nan 8.230 nan 0.000 0.476 83 I N -0.331 120.177 120.570 -0.102 0.000 8.541 83 I HA -0.408 3.762 4.170 -0.000 0.000 0.126 83 I C 0.177 176.230 176.117 -0.106 0.000 1.723 83 I CA 0.799 62.046 61.300 -0.088 0.000 2.209 83 I CB -0.573 37.383 38.000 -0.073 0.000 3.608 83 I HN 0.577 nan 8.210 nan 0.000 0.219 84 Q N 1.360 121.107 119.800 -0.089 0.000 4.116 84 Q HA -0.168 4.172 4.340 -0.000 0.000 0.395 84 Q C -0.012 175.924 176.000 -0.107 0.000 1.060 84 Q CA 1.459 57.209 55.803 -0.088 0.000 1.343 84 Q CB -0.410 28.286 28.738 -0.070 0.000 1.049 84 Q HN 0.604 nan 8.270 nan 0.000 0.477 85 K N 4.809 125.134 120.400 -0.126 0.000 3.010 85 K HA 0.249 4.569 4.320 -0.000 0.000 0.211 85 K C 0.141 176.637 176.600 -0.172 0.000 1.146 85 K CA -0.579 55.617 56.287 -0.150 0.000 1.070 85 K CB 0.282 32.671 32.500 -0.185 0.000 0.908 85 K HN 0.812 nan 8.250 nan 0.000 0.463 86 I N 2.098 122.593 120.570 -0.125 0.000 2.880 86 I HA -0.102 4.068 4.170 -0.000 0.000 0.296 86 I C 0.500 176.544 176.117 -0.123 0.000 1.220 86 I CA 0.218 61.446 61.300 -0.120 0.000 1.435 86 I CB 0.425 38.379 38.000 -0.078 0.000 1.339 86 I HN 0.455 nan 8.210 nan 0.000 0.583 87 D N 5.881 126.198 120.400 -0.139 0.000 2.363 87 D HA -0.003 4.637 4.640 -0.000 0.000 0.240 87 D C 0.321 176.590 176.300 -0.051 0.000 1.236 87 D CA -0.057 53.874 54.000 -0.115 0.000 0.927 87 D CB 1.340 42.076 40.800 -0.106 0.000 1.150 87 D HN 0.433 nan 8.370 nan 0.000 0.458 88 I N 0.339 120.897 120.570 -0.020 0.000 5.146 88 I HA 0.101 4.271 4.170 -0.000 0.000 0.233 88 I C 0.229 176.346 176.117 -0.000 0.000 0.965 88 I CA 0.052 61.349 61.300 -0.006 0.000 1.750 88 I CB -0.294 37.711 38.000 0.009 0.000 1.492 88 I HN 0.307 nan 8.210 nan 0.000 0.465 89 V N 2.188 122.110 119.914 0.013 0.000 2.380 89 V HA 0.343 4.463 4.120 -0.000 0.000 0.286 89 V C -0.552 175.559 176.094 0.028 0.000 1.015 89 V CA -0.883 61.426 62.300 0.015 0.000 0.834 89 V CB 0.920 32.751 31.823 0.013 0.000 1.009 89 V HN 0.320 nan 8.190 nan 0.000 0.428 90 Q N 4.028 123.844 119.800 0.027 0.000 2.274 90 Q HA 0.368 4.708 4.340 -0.000 0.000 0.280 90 Q C 0.308 176.328 176.000 0.034 0.000 1.047 90 Q CA 0.583 56.409 55.803 0.038 0.000 0.907 90 Q CB 1.060 29.817 28.738 0.032 0.000 1.171 90 Q HN 0.689 nan 8.270 nan 0.000 0.381 91 R N 0.998 121.523 120.500 0.041 0.000 5.615 91 R HA 0.163 4.503 4.340 -0.000 0.000 0.087 91 R C 1.166 177.492 176.300 0.043 0.000 0.786 91 R CA -0.108 56.014 56.100 0.037 0.000 0.846 91 R CB -0.727 29.594 30.300 0.035 0.000 1.105 91 R HN 0.767 nan 8.270 nan 0.000 0.383 92 G N 2.038 110.869 108.800 0.051 0.000 4.297 92 G HA2 -0.459 3.501 3.960 -0.000 0.000 0.359 92 G HA3 -0.459 3.501 3.960 -0.000 0.000 0.359 92 G C 0.584 175.518 174.900 0.058 0.000 1.454 92 G CA 1.373 46.507 45.100 0.057 0.000 1.272 92 G HN 0.377 nan 8.290 nan 0.000 0.797 93 R N 0.465 120.992 120.500 0.045 0.000 3.826 93 R HA -0.164 4.176 4.340 -0.000 0.000 0.295 93 R C 0.999 177.334 176.300 0.059 0.000 1.200 93 R CA 1.870 57.996 56.100 0.042 0.000 0.818 93 R CB -2.106 28.215 30.300 0.035 0.000 1.216 93 R HN 2.056 nan 8.270 nan 0.000 0.513 94 A N 1.450 124.314 122.820 0.074 0.000 2.537 94 A HA 0.075 4.395 4.320 -0.000 0.000 0.260 94 A C 1.358 178.998 177.584 0.094 0.000 1.082 94 A CA 0.052 52.162 52.037 0.122 0.000 0.765 94 A CB 0.182 19.243 19.000 0.102 0.000 1.019 94 A HN 0.251 nan 8.150 nan 0.000 0.507 95 R N 0.979 121.548 120.500 0.114 0.000 2.397 95 R HA -0.106 4.234 4.340 -0.000 0.000 0.213 95 R C 0.798 177.141 176.300 0.070 0.000 1.102 95 R CA 1.273 57.422 56.100 0.082 0.000 1.040 95 R CB -0.704 29.645 30.300 0.082 0.000 0.844 95 R HN 0.916 nan 8.270 nan 0.000 0.478 96 R N -3.467 117.073 120.500 0.067 0.000 2.795 96 R HA 0.598 4.938 4.340 -0.000 0.000 0.268 96 R C 0.113 176.402 176.300 -0.018 0.000 1.041 96 R CA -0.209 55.908 56.100 0.028 0.000 0.927 96 R CB 0.586 30.910 30.300 0.039 0.000 1.235 96 R HN -0.197 nan 8.270 nan 0.000 0.463 97 A N 1.657 124.460 122.820 -0.029 0.000 2.213 97 A HA 0.064 4.384 4.320 -0.000 0.000 0.192 97 A C 0.079 177.601 177.584 -0.103 0.000 1.296 97 A CA 0.935 52.940 52.037 -0.054 0.000 0.703 97 A CB -0.737 18.243 19.000 -0.034 0.000 0.941 97 A HN 0.602 nan 8.150 nan 0.000 0.517 98 K N -0.892 119.452 120.400 -0.094 0.000 2.344 98 K HA 0.349 4.669 4.320 -0.000 0.000 0.260 98 K C -0.865 175.573 176.600 -0.271 0.000 0.988 98 K CA 0.635 56.824 56.287 -0.163 0.000 0.909 98 K CB 0.142 32.663 32.500 0.035 0.000 0.968 98 K HN 0.612 nan 8.250 nan 0.000 0.505 99 L N -0.953 119.970 121.223 -0.500 0.000 2.348 99 L HA 0.250 4.590 4.340 -0.000 0.000 0.263 99 L C -1.075 175.317 176.870 -0.798 0.000 1.434 99 L CA -0.189 54.146 54.840 -0.842 0.000 0.801 99 L CB -0.698 40.746 42.059 -1.025 0.000 0.954 99 L HN 0.503 nan 8.230 nan 0.000 0.521 100 Y N 0.285 120.332 120.300 -0.422 0.000 2.544 100 Y HA 0.145 4.695 4.550 -0.000 0.000 0.286 100 Y C 2.139 178.019 175.900 -0.034 0.000 1.141 100 Y CA 0.268 58.258 58.100 -0.184 0.000 1.299 100 Y CB -0.766 37.642 38.460 -0.087 0.000 1.030 100 Y HN 0.579 nan 8.280 nan 0.000 0.543 101 F N -0.076 119.976 119.950 0.170 0.000 2.244 101 F HA -0.326 4.201 4.527 0.000 0.000 0.301 101 F C 2.052 177.894 175.800 0.069 0.000 1.050 101 F CA 1.096 59.153 58.000 0.095 0.000 1.345 101 F CB -0.962 38.078 39.000 0.066 0.000 1.070 101 F HN 0.210 nan 8.300 nan 0.000 0.519 102 I N 1.421 122.425 120.570 0.723 0.000 2.110 102 I HA -0.259 3.911 4.170 -0.000 0.000 0.236 102 I C 2.705 178.951 176.117 0.215 0.000 1.068 102 I CA 1.334 62.874 61.300 0.400 0.000 1.333 102 I CB -0.471 37.710 38.000 0.301 0.000 1.054 102 I HN 0.075 nan 8.210 nan 0.000 0.402 103 R N 0.984 121.592 120.500 0.180 0.000 2.191 103 R HA -0.302 4.038 4.340 -0.000 0.000 0.248 103 R C 2.408 178.774 176.300 0.111 0.000 1.127 103 R CA 2.452 58.631 56.100 0.133 0.000 0.943 103 R CB -1.265 29.123 30.300 0.147 0.000 0.891 103 R HN 0.612 nan 8.270 nan 0.000 0.439 104 N N 0.887 119.662 118.700 0.124 0.000 2.000 104 N HA -0.130 4.610 4.740 -0.000 0.000 0.198 104 N C 0.214 175.769 175.510 0.074 0.000 1.057 104 N CA 1.259 54.363 53.050 0.089 0.000 0.858 104 N CB -0.011 38.533 38.487 0.095 0.000 1.057 104 N HN 0.056 nan 8.380 nan 0.000 0.423 105 L N 1.237 122.509 121.223 0.082 0.000 2.294 105 L HA 0.296 4.636 4.340 -0.000 0.000 0.283 105 L C -0.458 176.442 176.870 0.050 0.000 1.015 105 L CA -0.488 54.381 54.840 0.049 0.000 0.831 105 L CB 1.616 43.689 42.059 0.024 0.000 1.217 105 L HN 0.185 nan 8.230 nan 0.000 0.420 106 S N 1.843 117.570 115.700 0.044 0.000 2.599 106 S HA 0.910 5.380 4.470 -0.000 0.000 0.287 106 S C -0.977 173.638 174.600 0.025 0.000 1.105 106 S CA -0.557 57.668 58.200 0.042 0.000 0.899 106 S CB 3.102 66.337 63.200 0.057 0.000 1.100 106 S HN 0.787 nan 8.310 nan 0.000 0.482 107 D N 1.244 121.655 120.400 0.019 0.000 5.067 107 D HA -0.120 4.520 4.640 -0.000 0.000 0.375 107 D C 0.890 177.194 176.300 0.007 0.000 1.792 107 D CA -0.238 53.770 54.000 0.013 0.000 1.039 107 D CB -0.688 40.117 40.800 0.008 0.000 1.454 107 D HN 0.662 nan 8.370 nan 0.000 0.643 108 R N 1.292 121.793 120.500 0.002 0.000 2.148 108 R HA 0.075 4.415 4.340 -0.000 0.000 0.223 108 R C 1.735 178.029 176.300 -0.009 0.000 1.088 108 R CA 1.584 57.683 56.100 -0.002 0.000 0.985 108 R CB -0.315 29.984 30.300 -0.003 0.000 0.880 108 R HN 0.369 nan 8.270 nan 0.000 0.451 109 E N 0.998 121.189 120.200 -0.014 0.000 2.021 109 E HA -0.226 4.124 4.350 -0.000 0.000 0.200 109 E C 1.889 178.467 176.600 -0.038 0.000 1.015 109 E CA 1.622 58.002 56.400 -0.032 0.000 0.824 109 E CB -0.226 29.453 29.700 -0.036 0.000 0.762 109 E HN 0.181 nan 8.360 nan 0.000 0.454 110 I N 1.413 121.972 120.570 -0.019 0.000 2.141 110 I HA -0.366 3.804 4.170 -0.000 0.000 0.243 110 I C 2.435 178.551 176.117 -0.002 0.000 1.035 110 I CA 1.984 63.284 61.300 -0.000 0.000 1.302 110 I CB -0.347 37.675 38.000 0.036 0.000 1.006 110 I HN 0.155 nan 8.210 nan 0.000 0.413 111 R N 0.325 120.826 120.500 0.001 0.000 2.275 111 R HA -0.006 4.334 4.340 -0.000 0.000 0.199 111 R C 1.723 178.018 176.300 -0.008 0.000 0.989 111 R CA 0.706 56.808 56.100 0.003 0.000 1.016 111 R CB -0.393 29.912 30.300 0.008 0.000 0.918 111 R HN 0.335 nan 8.270 nan 0.000 0.473 112 R N 0.879 121.367 120.500 -0.020 0.000 2.310 112 R HA 0.194 4.534 4.340 -0.000 0.000 0.202 112 R C 0.851 177.126 176.300 -0.040 0.000 0.933 112 R CA 0.546 56.631 56.100 -0.025 0.000 1.054 112 R CB -0.031 30.253 30.300 -0.026 0.000 0.985 112 R HN 0.235 nan 8.270 nan 0.000 0.489 113 K N 0.207 120.575 120.400 -0.053 0.000 2.306 113 K HA 0.283 4.603 4.320 -0.000 0.000 0.200 113 K C 0.073 176.651 176.600 -0.037 0.000 1.083 113 K CA 0.213 56.448 56.287 -0.087 0.000 0.959 113 K CB 0.528 32.918 32.500 -0.183 0.000 0.994 113 K HN 0.043 nan 8.250 nan 0.000 0.492 114 L N 2.885 124.106 121.223 -0.004 0.000 2.407 114 L HA 0.299 4.639 4.340 -0.000 0.000 0.261 114 L C 0.639 177.522 176.870 0.022 0.000 1.108 114 L CA -0.533 54.325 54.840 0.031 0.000 0.995 114 L CB 0.247 42.343 42.059 0.062 0.000 1.349 114 L HN 0.128 nan 8.230 nan 0.000 0.423 115 R N 2.019 122.528 120.500 0.016 0.000 2.234 115 R HA 0.443 4.783 4.340 -0.000 0.000 0.102 115 R C 0.095 176.406 176.300 0.019 0.000 0.560 115 R CA 0.078 56.186 56.100 0.013 0.000 1.847 115 R CB 0.265 30.570 30.300 0.008 0.000 0.534 115 R HN 0.514 nan 8.270 nan 0.000 0.684 116 A N 1.157 123.986 122.820 0.016 0.000 2.311 116 A HA 0.178 4.498 4.320 -0.000 0.000 0.306 116 A C -0.976 176.619 177.584 0.018 0.000 1.189 116 A CA -0.585 51.463 52.037 0.018 0.000 0.791 116 A CB 0.762 19.770 19.000 0.014 0.000 1.172 116 A HN 0.466 nan 8.150 nan 0.000 0.481 117 D N 2.850 123.263 120.400 0.022 0.000 2.422 117 D HA 0.014 4.654 4.640 -0.000 0.000 0.263 117 D C 1.446 177.756 176.300 0.016 0.000 1.334 117 D CA 0.248 54.261 54.000 0.020 0.000 1.105 117 D CB 0.141 40.956 40.800 0.025 0.000 1.107 117 D HN 0.580 nan 8.370 nan 0.000 0.522 118 R N 2.777 123.285 120.500 0.013 0.000 2.094 118 R HA -0.218 4.122 4.340 -0.000 0.000 0.239 118 R C 2.025 178.331 176.300 0.010 0.000 1.137 118 R CA 1.341 57.448 56.100 0.010 0.000 0.943 118 R CB -0.219 30.086 30.300 0.008 0.000 0.850 118 R HN 0.369 nan 8.270 nan 0.000 0.433 119 K N 0.980 121.387 120.400 0.011 0.000 2.052 119 K HA -0.214 4.106 4.320 -0.000 0.000 0.215 119 K C 2.065 178.672 176.600 0.011 0.000 1.053 119 K CA 1.800 58.094 56.287 0.010 0.000 0.934 119 K CB -0.060 32.447 32.500 0.011 0.000 0.717 119 K HN 0.128 nan 8.250 nan 0.000 0.450 120 R N -0.015 120.493 120.500 0.014 0.000 2.280 120 R HA 0.003 4.343 4.340 -0.000 0.000 0.207 120 R C 2.177 178.485 176.300 0.013 0.000 1.043 120 R CA 0.653 56.763 56.100 0.016 0.000 1.006 120 R CB -0.023 30.291 30.300 0.022 0.000 0.885 120 R HN 0.399 nan 8.270 nan 0.000 0.467 121 I N -0.006 120.571 120.570 0.011 0.000 2.729 121 I HA -0.133 4.037 4.170 -0.000 0.000 0.256 121 I C 1.688 177.808 176.117 0.006 0.000 1.115 121 I CA 0.747 62.052 61.300 0.008 0.000 1.446 121 I CB 0.160 38.165 38.000 0.009 0.000 1.176 121 I HN 0.020 nan 8.210 nan 0.000 0.446 122 D N 0.655 121.059 120.400 0.006 0.000 2.351 122 D HA -0.208 4.432 4.640 -0.000 0.000 0.216 122 D C 1.704 178.007 176.300 0.004 0.000 0.968 122 D CA 1.099 55.101 54.000 0.004 0.000 0.899 122 D CB 0.310 41.113 40.800 0.005 0.000 0.907 122 D HN 0.621 nan 8.370 nan 0.000 0.514 123 Q N -0.884 118.919 119.800 0.005 0.000 2.350 123 Q HA 0.045 4.385 4.340 -0.000 0.000 0.225 123 Q C 1.167 177.169 176.000 0.003 0.000 0.878 123 Q CA 0.142 55.947 55.803 0.004 0.000 0.935 123 Q CB 0.356 29.098 28.738 0.006 0.000 1.099 123 Q HN -0.101 nan 8.270 nan 0.000 0.527 124 D N 0.986 121.387 120.400 0.003 0.000 2.154 124 D HA -0.017 4.623 4.640 -0.000 0.000 0.211 124 D C 1.801 178.099 176.300 -0.003 0.000 0.977 124 D CA 0.823 54.823 54.000 0.000 0.000 0.869 124 D CB 0.281 41.082 40.800 0.002 0.000 1.022 124 D HN -0.010 nan 8.370 nan 0.000 0.461 125 R N 0.449 120.948 120.500 -0.002 0.000 2.237 125 R HA 0.102 4.442 4.340 -0.000 0.000 0.219 125 R C 1.726 178.024 176.300 -0.003 0.000 1.080 125 R CA 0.694 56.792 56.100 -0.004 0.000 0.995 125 R CB -0.793 29.505 30.300 -0.002 0.000 0.875 125 R HN 0.179 nan 8.270 nan 0.000 0.462 126 A N 0.828 123.646 122.820 -0.002 0.000 2.239 126 A HA 0.125 4.445 4.320 -0.000 0.000 0.209 126 A C 1.375 178.957 177.584 -0.003 0.000 1.171 126 A CA 0.897 52.933 52.037 -0.002 0.000 0.768 126 A CB -0.128 18.872 19.000 -0.000 0.000 0.790 126 A HN 0.192 nan 8.150 nan 0.000 0.478 127 A N 0.892 123.709 122.820 -0.004 0.000 3.105 127 A HA 0.413 4.733 4.320 -0.000 0.000 0.272 127 A C 0.769 178.349 177.584 -0.007 0.000 1.466 127 A CA 0.239 52.272 52.037 -0.006 0.000 1.101 127 A CB -0.525 18.470 19.000 -0.008 0.000 1.065 127 A HN 0.430 nan 8.150 nan 0.000 0.643 128 E N -0.607 119.589 120.200 -0.006 0.000 2.437 128 E HA 0.035 4.385 4.350 -0.000 0.000 0.189 128 E C 0.798 177.394 176.600 -0.006 0.000 1.054 128 E CA -0.225 56.171 56.400 -0.006 0.000 0.874 128 E CB -0.371 29.326 29.700 -0.005 0.000 1.011 128 E HN 0.245 nan 8.360 nan 0.000 0.474 129 R N 1.527 122.023 120.500 -0.006 0.000 4.432 129 R HA 0.191 4.531 4.340 -0.000 0.000 0.165 129 R C 0.513 176.809 176.300 -0.007 0.000 1.929 129 R CA 0.412 56.509 56.100 -0.006 0.000 1.469 129 R CB -1.293 29.004 30.300 -0.005 0.000 1.368 129 R HN 0.242 nan 8.270 nan 0.000 0.811 130 A N 1.709 124.525 122.820 -0.007 0.000 2.220 130 A HA 0.330 4.650 4.320 -0.000 0.000 0.211 130 A C 0.964 178.544 177.584 -0.007 0.000 1.176 130 A CA 0.313 52.346 52.037 -0.008 0.000 0.834 130 A CB -0.063 18.932 19.000 -0.008 0.000 0.868 130 A HN 0.620 nan 8.150 nan 0.000 0.488 131 A N 1.358 124.175 122.820 -0.006 0.000 2.336 131 A HA -0.092 4.228 4.320 -0.000 0.000 0.311 131 A C 0.326 177.907 177.584 -0.005 0.000 0.919 131 A CA 0.658 52.693 52.037 -0.005 0.000 1.275 131 A CB -0.839 18.158 19.000 -0.004 0.000 0.717 131 A HN 0.479 nan 8.150 nan 0.000 0.359 132 K N 2.419 122.816 120.400 -0.005 0.000 2.278 132 K HA 0.073 4.393 4.320 -0.000 0.000 0.237 132 K C 0.231 176.829 176.600 -0.004 0.000 1.229 132 K CA 0.201 56.485 56.287 -0.005 0.000 1.155 132 K CB 0.212 32.709 32.500 -0.005 0.000 1.590 132 K HN 0.778 nan 8.250 nan 0.000 0.290 133 E N 2.967 123.165 120.200 -0.004 0.000 2.079 133 E HA 0.053 4.403 4.350 -0.000 0.000 0.252 133 E C -1.096 175.502 176.600 -0.004 0.000 0.992 133 E CA -0.244 56.153 56.400 -0.004 0.000 0.829 133 E CB 0.466 30.164 29.700 -0.003 0.000 1.158 133 E HN 0.254 nan 8.360 nan 0.000 0.435 134 E N 1.756 121.954 120.200 -0.004 0.000 2.366 134 E HA 0.506 4.856 4.350 -0.000 0.000 0.278 134 E C -1.274 175.324 176.600 -0.003 0.000 0.923 134 E CA 0.078 56.475 56.400 -0.004 0.000 0.761 134 E CB 1.685 31.382 29.700 -0.004 0.000 1.231 134 E HN 0.425 nan 8.360 nan 0.000 0.443 135 A N 2.957 125.776 122.820 -0.003 0.000 2.578 135 A HA -0.190 4.130 4.320 -0.000 0.000 0.298 135 A C 0.509 178.092 177.584 -0.003 0.000 1.472 135 A CA 1.820 53.855 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 0.507 nan 8.150 nan 0.000 0.426 136 Q N -1.602 118.196 119.800 -0.003 0.000 1.466 136 Q HA 0.195 4.535 4.340 -0.000 0.000 0.156 136 Q C -0.045 175.953 176.000 -0.002 0.000 0.637 136 Q CA 1.263 57.065 55.803 -0.002 0.000 0.669 136 Q CB 0.513 29.249 28.738 -0.002 0.000 1.155 136 Q HN 0.692 nan 8.270 nan 0.000 0.356 137 K N 0.116 120.514 120.400 -0.002 0.000 3.157 137 K HA 0.809 5.129 4.320 -0.000 0.000 0.173 137 K C -1.268 175.331 176.600 -0.002 0.000 1.127 137 K CA 0.216 56.501 56.287 -0.002 0.000 0.849 137 K CB 1.645 34.144 32.500 -0.002 0.000 1.038 137 K HN 0.168 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