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 1lts_1_A DATA FIRST_RESID 4 DATA SEQUENCE RLYRADSRPP DEIKRSGGLM PRGHNEYFDR GTQMNINLYD HARGTQTGFV DATA SEQUENCE RYDDGYVSTS LSLRSAHLAG QSILSGYSTY YIYVIATAPN MFNVNDVLGV DATA SEQUENCE YSPHPYEQEV SALGGIPYSQ IYGWYRVNFG VIDERLHRNR EYRDRYYRNL DATA SEQUENCE NIAPAEDGYR LAGFPPDHQA WREEPWIHHA PQGCG 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.160 176.300 -0.233 0.000 0.893 4 R CA 0.000 55.974 56.100 -0.211 0.000 0.921 4 R CB 0.000 30.084 30.300 -0.360 0.000 0.687 5 L N 0.741 121.763 121.223 -0.336 0.000 2.303 5 L HA 0.668 5.008 4.340 0.001 0.000 0.266 5 L C -1.222 175.370 176.870 -0.463 0.000 1.011 5 L CA -0.873 53.852 54.840 -0.190 0.000 0.818 5 L CB 1.269 43.303 42.059 -0.041 0.000 1.326 5 L HN 0.474 nan 8.230 nan 0.000 0.435 6 Y N 0.249 120.616 120.300 0.112 0.000 2.442 6 Y HA 0.636 5.187 4.550 0.001 0.000 0.344 6 Y C -0.460 175.543 175.900 0.170 0.000 0.976 6 Y CA -0.763 57.429 58.100 0.154 0.000 1.040 6 Y CB 2.092 40.637 38.460 0.142 0.000 1.228 6 Y HN 0.388 nan 8.280 nan 0.000 0.451 7 R N 1.959 122.659 120.500 0.335 0.000 2.533 7 R HA 0.850 5.190 4.340 0.001 0.000 0.288 7 R C -1.547 174.952 176.300 0.332 0.000 1.039 7 R CA -0.733 55.540 56.100 0.288 0.000 0.909 7 R CB 1.323 31.771 30.300 0.246 0.000 1.195 7 R HN 0.845 nan 8.270 nan 0.000 0.438 8 A N 3.248 126.216 122.820 0.247 0.000 2.363 8 A HA 0.412 4.732 4.320 0.001 0.000 0.270 8 A C -0.747 176.913 177.584 0.127 0.000 1.121 8 A CA -0.086 52.084 52.037 0.223 0.000 0.800 8 A CB 0.741 19.802 19.000 0.101 0.000 1.052 8 A HN 0.787 nan 8.150 nan 0.000 0.493 9 D N 0.535 121.046 120.400 0.186 0.000 2.803 9 D HA 0.214 4.855 4.640 0.001 0.000 0.218 9 D C 0.725 177.104 176.300 0.131 0.000 1.245 9 D CA 0.341 54.416 54.000 0.125 0.000 0.821 9 D CB 1.981 42.971 40.800 0.316 0.000 1.626 9 D HN 0.427 nan 8.370 nan 0.000 0.487 10 S N 1.913 117.560 115.700 -0.089 0.000 2.527 10 S HA 0.092 4.562 4.470 0.001 0.000 0.222 10 S C 0.839 175.547 174.600 0.181 0.000 0.985 10 S CA -0.030 58.170 58.200 0.001 0.000 0.921 10 S CB 0.083 63.168 63.200 -0.192 0.000 0.772 10 S HN 0.319 nan 8.310 nan 0.000 0.529 11 R N 3.346 123.958 120.500 0.188 0.000 2.370 11 R HA 0.281 4.622 4.340 0.001 0.000 0.309 11 R C -2.447 173.915 176.300 0.104 0.000 1.059 11 R CA -1.480 54.714 56.100 0.155 0.000 0.981 11 R CB 0.132 30.520 30.300 0.146 0.000 0.972 11 R HN 0.372 nan 8.270 nan 0.000 0.437 12 P HA 0.143 nan 4.420 nan 0.000 0.276 12 P C -2.311 174.752 177.300 -0.395 0.000 1.252 12 P CA -1.827 61.090 63.100 -0.306 0.000 0.802 12 P CB 0.899 32.507 31.700 -0.153 0.000 1.035 13 P HA -0.212 nan 4.420 nan 0.000 0.216 13 P C 1.219 178.306 177.300 -0.355 0.000 1.153 13 P CA 1.799 64.464 63.100 -0.724 0.000 0.858 13 P CB -0.225 30.718 31.700 -1.263 0.000 0.789 14 D N -0.554 119.684 120.400 -0.270 0.000 2.178 14 D HA -0.197 4.444 4.640 0.001 0.000 0.202 14 D C 1.861 178.071 176.300 -0.149 0.000 0.974 14 D CA 0.921 54.821 54.000 -0.166 0.000 0.841 14 D CB -0.714 40.017 40.800 -0.115 0.000 0.953 14 D HN 0.307 nan 8.370 nan 0.000 0.478 15 E N 0.282 120.401 120.200 -0.135 0.000 2.107 15 E HA -0.137 4.214 4.350 0.001 0.000 0.191 15 E C 2.139 178.671 176.600 -0.113 0.000 0.982 15 E CA 0.343 56.687 56.400 -0.093 0.000 0.809 15 E CB 0.146 29.817 29.700 -0.048 0.000 0.756 15 E HN 0.078 nan 8.360 nan 0.000 0.459 16 I N 1.774 122.257 120.570 -0.144 0.000 2.315 16 I HA -0.218 3.953 4.170 0.001 0.000 0.248 16 I C 2.394 178.419 176.117 -0.154 0.000 1.117 16 I CA 1.264 62.484 61.300 -0.132 0.000 1.404 16 I CB -1.047 36.821 38.000 -0.220 0.000 1.071 16 I HN 0.140 nan 8.210 nan 0.000 0.419 17 K N 0.804 121.024 120.400 -0.300 0.000 2.025 17 K HA -0.192 4.129 4.320 0.001 0.000 0.207 17 K C 2.330 178.684 176.600 -0.409 0.000 1.049 17 K CA 1.235 57.090 56.287 -0.721 0.000 0.933 17 K CB -0.042 32.070 32.500 -0.648 0.000 0.714 17 K HN 0.094 nan 8.250 nan 0.000 0.438 18 R N 0.263 120.620 120.500 -0.240 0.000 2.091 18 R HA -0.077 4.263 4.340 0.001 0.000 0.238 18 R C 1.773 178.002 176.300 -0.119 0.000 1.136 18 R CA 1.977 57.987 56.100 -0.149 0.000 0.959 18 R CB -0.095 30.141 30.300 -0.106 0.000 0.856 18 R HN 0.068 nan 8.270 nan 0.000 0.437 19 S N -0.977 114.656 115.700 -0.111 0.000 2.603 19 S HA 0.131 4.602 4.470 0.001 0.000 0.220 19 S C 1.021 175.583 174.600 -0.065 0.000 0.967 19 S CA 0.621 58.774 58.200 -0.079 0.000 0.920 19 S CB 0.829 63.991 63.200 -0.064 0.000 0.773 19 S HN 0.718 nan 8.310 nan 0.000 0.529 20 G N 0.724 109.467 108.800 -0.094 0.000 2.159 20 G HA2 0.042 4.003 3.960 0.001 0.000 0.256 20 G HA3 0.042 4.003 3.960 0.001 0.000 0.256 20 G C 0.422 175.274 174.900 -0.080 0.000 0.977 20 G CA -0.133 44.930 45.100 -0.061 0.000 0.652 20 G HN 1.211 nan 8.290 nan 0.000 0.531 21 G N -1.675 107.096 108.800 -0.049 0.000 2.340 21 G HA2 0.400 4.361 3.960 0.001 0.000 0.282 21 G HA3 0.400 4.361 3.960 0.001 0.000 0.282 21 G C -0.879 173.972 174.900 -0.082 0.000 1.312 21 G CA -0.463 44.597 45.100 -0.067 0.000 0.942 21 G HN 0.976 nan 8.290 nan 0.000 0.495 22 L N 1.558 122.715 121.223 -0.108 0.000 2.295 22 L HA 0.452 4.793 4.340 0.001 0.000 0.288 22 L C 0.399 177.287 176.870 0.029 0.000 1.079 22 L CA -0.550 54.248 54.840 -0.069 0.000 0.830 22 L CB 0.862 42.857 42.059 -0.106 0.000 1.200 22 L HN 0.383 nan 8.230 nan 0.000 0.438 23 M N 4.674 124.319 119.600 0.075 0.000 2.314 23 M HA 0.422 4.903 4.480 0.001 0.000 0.342 23 M C -2.154 174.224 176.300 0.129 0.000 1.171 23 M CA -2.743 52.636 55.300 0.131 0.000 1.098 23 M CB 0.710 33.375 32.600 0.108 0.000 1.559 23 M HN 0.122 nan 8.290 nan 0.000 0.459 24 P HA 0.122 nan 4.420 nan 0.000 0.271 24 P C -0.389 176.741 177.300 -0.283 0.000 1.233 24 P CA -0.420 62.623 63.100 -0.097 0.000 0.789 24 P CB 0.440 32.072 31.700 -0.113 0.000 0.951 25 R N 1.215 121.243 120.500 -0.786 0.000 2.502 25 R HA 0.206 4.546 4.340 0.001 0.000 0.292 25 R C 1.177 177.294 176.300 -0.305 0.000 0.998 25 R CA 1.352 56.954 56.100 -0.830 0.000 1.056 25 R CB -1.051 28.605 30.300 -1.072 0.000 0.939 25 R HN 0.833 nan 8.270 nan 0.000 0.411 26 G N 2.586 111.285 108.800 -0.168 0.000 2.284 26 G HA2 -0.325 3.636 3.960 0.001 0.000 0.247 26 G HA3 -0.325 3.636 3.960 0.001 0.000 0.247 26 G C -0.115 174.789 174.900 0.007 0.000 1.012 26 G CA 0.549 45.610 45.100 -0.064 0.000 0.618 26 G HN 0.810 nan 8.290 nan 0.000 0.521 27 H N 1.405 120.415 119.070 -0.100 0.000 2.800 27 H HA 0.471 5.028 4.556 0.001 0.000 0.291 27 H C 1.443 176.745 175.328 -0.042 0.000 1.076 27 H CA 0.541 56.547 56.048 -0.069 0.000 1.452 27 H CB 0.266 29.982 29.762 -0.077 0.000 1.461 27 H HN 0.227 nan 8.280 nan 0.000 0.488 28 N N 3.507 122.036 118.700 -0.285 0.000 2.058 28 N HA -0.133 4.608 4.740 0.001 0.000 0.191 28 N C -0.438 174.918 175.510 -0.258 0.000 1.037 28 N CA 1.449 54.362 53.050 -0.228 0.000 0.848 28 N CB 0.431 38.820 38.487 -0.164 0.000 1.021 28 N HN 0.863 nan 8.380 nan 0.000 0.422 29 E N -2.539 117.414 120.200 -0.411 0.000 2.433 29 E HA 0.067 4.418 4.350 0.001 0.000 0.278 29 E C -0.278 176.151 176.600 -0.285 0.000 0.976 29 E CA -0.805 55.456 56.400 -0.232 0.000 0.793 29 E CB 0.376 30.010 29.700 -0.110 0.000 1.311 29 E HN -0.011 nan 8.360 nan 0.000 0.460 30 Y N 0.892 121.037 120.300 -0.258 0.000 2.224 30 Y HA -0.070 4.481 4.550 0.001 0.000 0.289 30 Y C 0.838 176.596 175.900 -0.237 0.000 1.146 30 Y CA 1.497 59.437 58.100 -0.267 0.000 1.182 30 Y CB 0.110 38.267 38.460 -0.504 0.000 0.983 30 Y HN 0.601 nan 8.280 nan 0.000 0.524 31 F N -0.043 119.881 119.950 -0.044 0.000 2.693 31 F HA 0.150 4.678 4.527 0.001 0.000 0.303 31 F C 0.370 176.136 175.800 -0.057 0.000 1.097 31 F CA -0.416 57.517 58.000 -0.112 0.000 1.330 31 F CB -0.538 38.441 39.000 -0.034 0.000 1.067 31 F HN -0.092 nan 8.300 nan 0.000 0.565 32 D N 1.085 121.531 120.400 0.078 0.000 2.349 32 D HA 0.015 4.656 4.640 0.001 0.000 0.266 32 D C 1.136 177.511 176.300 0.125 0.000 1.293 32 D CA 0.242 54.273 54.000 0.051 0.000 0.926 32 D CB 0.599 41.324 40.800 -0.125 0.000 1.090 32 D HN 0.196 nan 8.370 nan 0.000 0.502 33 R N 2.922 123.465 120.500 0.072 0.000 2.317 33 R HA 0.152 4.493 4.340 0.001 0.000 0.208 33 R C 1.490 177.809 176.300 0.033 0.000 0.914 33 R CA 0.178 56.306 56.100 0.046 0.000 1.060 33 R CB 0.531 30.847 30.300 0.027 0.000 1.015 33 R HN 0.413 nan 8.270 nan 0.000 0.498 34 G N 1.197 110.017 108.800 0.033 0.000 3.279 34 G HA2 0.013 3.973 3.960 0.001 0.000 0.230 34 G HA3 0.013 3.973 3.960 0.001 0.000 0.230 34 G C -0.301 174.612 174.900 0.020 0.000 1.230 34 G CA 0.232 45.343 45.100 0.019 0.000 0.891 34 G HN 0.065 nan 8.290 nan 0.000 0.518 35 T N -0.427 114.145 114.554 0.029 0.000 3.295 35 T HA 0.196 4.547 4.350 0.001 0.000 0.331 35 T C -1.181 173.525 174.700 0.010 0.000 1.142 35 T CA -0.647 61.467 62.100 0.024 0.000 1.078 35 T CB 2.055 70.949 68.868 0.043 0.000 1.150 35 T HN -0.077 nan 8.240 nan 0.000 0.465 36 Q N 2.938 122.736 119.800 -0.003 0.000 2.452 36 Q HA 0.346 4.687 4.340 0.001 0.000 0.230 36 Q C -0.172 175.814 176.000 -0.023 0.000 1.180 36 Q CA -0.094 55.700 55.803 -0.015 0.000 0.914 36 Q CB 0.290 29.021 28.738 -0.011 0.000 1.408 36 Q HN 0.681 nan 8.270 nan 0.000 0.520 37 M N 3.093 122.667 119.600 -0.044 0.000 2.217 37 M HA 0.068 4.549 4.480 0.001 0.000 0.352 37 M C 0.014 176.278 176.300 -0.060 0.000 1.376 37 M CA 0.188 55.448 55.300 -0.066 0.000 1.107 37 M CB 0.376 32.893 32.600 -0.138 0.000 1.723 37 M HN 0.488 nan 8.290 nan 0.000 0.461 38 N N 5.655 124.332 118.700 -0.039 0.000 2.497 38 N HA 0.201 4.941 4.740 0.001 0.000 0.268 38 N C -1.488 174.011 175.510 -0.018 0.000 1.171 38 N CA 0.066 53.105 53.050 -0.018 0.000 0.948 38 N CB 0.538 39.025 38.487 0.001 0.000 1.069 38 N HN 0.678 nan 8.380 nan 0.000 0.460 39 I N 2.997 123.564 120.570 -0.005 0.000 2.410 39 I HA 0.253 4.423 4.170 0.001 0.000 0.286 39 I C -0.425 175.758 176.117 0.111 0.000 1.009 39 I CA -0.714 60.596 61.300 0.017 0.000 1.111 39 I CB 1.555 39.502 38.000 -0.089 0.000 1.262 39 I HN 0.483 nan 8.210 nan 0.000 0.443 40 N N 5.943 124.769 118.700 0.211 0.000 2.572 40 N HA 0.137 4.877 4.740 0.001 0.000 0.287 40 N C -0.002 175.549 175.510 0.067 0.000 1.136 40 N CA -0.431 52.707 53.050 0.147 0.000 0.900 40 N CB 2.170 40.713 38.487 0.092 0.000 1.484 40 N HN 0.516 nan 8.380 nan 0.000 0.526 41 L N 5.354 126.507 121.223 -0.117 0.000 2.017 41 L HA -0.032 4.309 4.340 0.001 0.000 0.208 41 L C 1.854 178.587 176.870 -0.228 0.000 1.073 41 L CA 1.886 56.423 54.840 -0.504 0.000 0.745 41 L CB -1.022 40.696 42.059 -0.568 0.000 0.894 41 L HN 0.708 nan 8.230 nan 0.000 0.432 42 Y N 0.753 120.850 120.300 -0.338 0.000 2.097 42 Y HA -0.291 4.259 4.550 0.001 0.000 0.282 42 Y C 2.327 178.138 175.900 -0.149 0.000 1.152 42 Y CA 2.162 60.076 58.100 -0.311 0.000 1.136 42 Y CB -0.597 37.616 38.460 -0.412 0.000 0.975 42 Y HN 0.341 nan 8.280 nan 0.000 0.498 43 D N -1.340 119.009 120.400 -0.086 0.000 2.123 43 D HA -0.224 4.417 4.640 0.001 0.000 0.196 43 D C 2.071 178.321 176.300 -0.083 0.000 0.992 43 D CA 1.982 55.916 54.000 -0.110 0.000 0.833 43 D CB -0.602 40.201 40.800 0.005 0.000 0.954 43 D HN 0.624 nan 8.370 nan 0.000 0.455 44 H N 0.381 119.374 119.070 -0.129 0.000 2.357 44 H HA 0.065 4.621 4.556 0.001 0.000 0.301 44 H C 1.806 177.072 175.328 -0.103 0.000 1.082 44 H CA 2.100 58.090 56.048 -0.095 0.000 1.342 44 H CB -0.136 29.551 29.762 -0.125 0.000 1.389 44 H HN 0.040 nan 8.280 nan 0.000 0.511 45 A N 0.660 123.346 122.820 -0.222 0.000 2.015 45 A HA -0.072 4.248 4.320 0.001 0.000 0.219 45 A C 2.222 179.718 177.584 -0.147 0.000 1.163 45 A CA 1.335 53.242 52.037 -0.216 0.000 0.646 45 A CB -0.259 18.676 19.000 -0.108 0.000 0.806 45 A HN 0.535 nan 8.150 nan 0.000 0.448 46 R N -0.493 119.887 120.500 -0.200 0.000 2.300 46 R HA 0.142 4.483 4.340 0.001 0.000 0.199 46 R C 1.112 177.374 176.300 -0.064 0.000 0.920 46 R CA 0.235 56.255 56.100 -0.135 0.000 1.046 46 R CB 0.121 30.251 30.300 -0.283 0.000 0.984 46 R HN 0.421 nan 8.270 nan 0.000 0.493 47 G N 0.128 108.866 108.800 -0.103 0.000 2.562 47 G HA2 0.330 4.290 3.960 0.001 0.000 0.275 47 G HA3 0.330 4.290 3.960 0.001 0.000 0.275 47 G C -0.628 174.246 174.900 -0.042 0.000 1.196 47 G CA -0.019 45.045 45.100 -0.059 0.000 0.908 47 G HN -0.046 nan 8.290 nan 0.000 0.524 48 T N 0.523 115.077 114.554 0.001 0.000 2.952 48 T HA 0.520 4.870 4.350 0.001 0.000 0.305 48 T C -0.956 173.786 174.700 0.069 0.000 1.064 48 T CA -0.387 61.721 62.100 0.013 0.000 1.008 48 T CB 1.973 70.845 68.868 0.007 0.000 1.078 48 T HN 0.449 nan 8.240 nan 0.000 0.459 49 Q N 1.496 121.366 119.800 0.117 0.000 2.347 49 Q HA 0.541 4.882 4.340 0.001 0.000 0.271 49 Q C -0.560 175.533 176.000 0.154 0.000 1.064 49 Q CA -0.811 55.106 55.803 0.190 0.000 0.800 49 Q CB 1.600 30.561 28.738 0.370 0.000 1.304 49 Q HN 0.730 nan 8.270 nan 0.000 0.438 50 T N -0.568 114.071 114.554 0.142 0.000 2.851 50 T HA 0.470 4.821 4.350 0.001 0.000 0.298 50 T C 1.103 175.850 174.700 0.079 0.000 0.977 50 T CA 0.044 62.195 62.100 0.085 0.000 1.126 50 T CB 0.770 69.683 68.868 0.075 0.000 0.916 50 T HN 0.955 nan 8.240 nan 0.000 0.529 51 G N 1.370 110.146 108.800 -0.040 0.000 2.148 51 G HA2 -0.207 3.754 3.960 0.001 0.000 0.254 51 G HA3 -0.207 3.754 3.960 0.001 0.000 0.254 51 G C -0.177 174.385 174.900 -0.563 0.000 0.981 51 G CA -0.269 44.697 45.100 -0.222 0.000 0.670 51 G HN 0.690 nan 8.290 nan 0.000 0.528 52 F N -0.770 119.068 119.950 -0.187 0.000 2.588 52 F HA 0.523 5.051 4.527 0.001 0.000 0.314 52 F C 0.424 176.093 175.800 -0.218 0.000 1.134 52 F CA -0.947 56.858 58.000 -0.324 0.000 0.961 52 F CB 1.981 40.587 39.000 -0.657 0.000 1.239 52 F HN 0.046 nan 8.300 nan 0.000 0.448 53 V N 3.416 123.321 119.914 -0.015 0.000 2.740 53 V HA 0.117 4.238 4.120 0.001 0.000 0.303 53 V C 0.862 177.020 176.094 0.107 0.000 1.054 53 V CA -0.475 61.837 62.300 0.021 0.000 1.106 53 V CB 0.454 32.294 31.823 0.029 0.000 0.957 53 V HN 0.614 nan 8.190 nan 0.000 0.486 54 R N 3.062 123.618 120.500 0.093 0.000 2.504 54 R HA -0.099 4.241 4.340 0.001 0.000 0.302 54 R C -0.012 176.513 176.300 0.375 0.000 0.893 54 R CA 0.731 56.904 56.100 0.122 0.000 1.138 54 R CB -0.052 30.167 30.300 -0.135 0.000 0.880 54 R HN 0.866 nan 8.270 nan 0.000 0.415 55 Y N -0.243 120.141 120.300 0.140 0.000 2.954 55 Y HA 0.384 4.935 4.550 0.001 0.000 0.267 55 Y C -0.914 175.074 175.900 0.147 0.000 1.093 55 Y CA -1.386 56.823 58.100 0.182 0.000 1.257 55 Y CB -0.492 37.996 38.460 0.046 0.000 1.317 55 Y HN 0.334 nan 8.280 nan 0.000 0.587 56 D N 0.969 121.414 120.400 0.074 0.000 2.478 56 D HA 0.252 4.892 4.640 0.001 0.000 0.263 56 D C 0.034 176.413 176.300 0.130 0.000 1.153 56 D CA 0.437 54.387 54.000 -0.083 0.000 1.038 56 D CB 0.811 41.560 40.800 -0.083 0.000 1.120 56 D HN 0.244 nan 8.370 nan 0.000 0.564 57 D N 0.119 120.545 120.400 0.043 0.000 2.689 57 D HA -0.164 4.476 4.640 0.001 0.000 0.237 57 D C 0.632 177.016 176.300 0.141 0.000 1.148 57 D CA 1.129 55.181 54.000 0.087 0.000 0.656 57 D CB -1.094 39.778 40.800 0.120 0.000 1.050 57 D HN 0.764 nan 8.370 nan 0.000 0.426 58 G N -0.838 107.967 108.800 0.008 0.000 2.155 58 G HA2 -0.344 3.617 3.960 0.001 0.000 0.257 58 G HA3 -0.344 3.617 3.960 0.001 0.000 0.257 58 G C -0.120 174.646 174.900 -0.224 0.000 0.983 58 G CA 0.782 45.809 45.100 -0.123 0.000 0.676 58 G HN 0.498 nan 8.290 nan 0.000 0.528 59 Y N -1.906 118.250 120.300 -0.239 0.000 2.576 59 Y HA 0.643 5.194 4.550 0.001 0.000 0.346 59 Y C 0.043 175.804 175.900 -0.233 0.000 1.018 59 Y CA -1.132 56.734 58.100 -0.391 0.000 1.050 59 Y CB 2.398 40.305 38.460 -0.922 0.000 1.280 59 Y HN 0.107 nan 8.280 nan 0.000 0.474 60 V N 1.688 121.658 119.914 0.093 0.000 2.444 60 V HA 0.355 4.476 4.120 0.001 0.000 0.294 60 V C -0.283 175.963 176.094 0.254 0.000 1.022 60 V CA -0.756 61.680 62.300 0.227 0.000 0.850 60 V CB 1.637 33.559 31.823 0.166 0.000 0.992 60 V HN 0.791 nan 8.190 nan 0.000 0.426 61 S N 3.881 119.795 115.700 0.356 0.000 2.584 61 S HA 0.717 5.188 4.470 0.001 0.000 0.273 61 S C 0.139 174.860 174.600 0.200 0.000 1.311 61 S CA 0.093 58.471 58.200 0.296 0.000 1.034 61 S CB 0.903 64.266 63.200 0.270 0.000 0.939 61 S HN 1.062 nan 8.310 nan 0.000 0.513 62 T N 0.811 115.467 114.554 0.170 0.000 2.865 62 T HA 0.734 5.085 4.350 0.001 0.000 0.294 62 T C -0.802 173.988 174.700 0.151 0.000 1.119 62 T CA -0.792 61.402 62.100 0.156 0.000 1.007 62 T CB 1.397 70.341 68.868 0.127 0.000 1.225 62 T HN 0.452 nan 8.240 nan 0.000 0.515 63 S N 0.128 115.937 115.700 0.182 0.000 2.600 63 S HA 0.512 4.983 4.470 0.001 0.000 0.300 63 S C 1.021 175.760 174.600 0.231 0.000 1.087 63 S CA -0.959 57.348 58.200 0.178 0.000 0.965 63 S CB 1.390 64.692 63.200 0.171 0.000 1.089 63 S HN 0.683 nan 8.310 nan 0.000 0.496 64 L N 1.577 122.906 121.223 0.177 0.000 2.622 64 L HA 0.096 4.437 4.340 0.001 0.000 0.233 64 L C 0.810 177.810 176.870 0.217 0.000 1.156 64 L CA 0.343 55.292 54.840 0.182 0.000 0.866 64 L CB -0.271 41.855 42.059 0.112 0.000 0.980 64 L HN 0.735 nan 8.230 nan 0.000 0.448 65 S N -2.732 113.059 115.700 0.151 0.000 2.565 65 S HA 0.247 4.718 4.470 0.001 0.000 0.269 65 S C 0.017 174.331 174.600 -0.476 0.000 1.153 65 S CA -0.813 57.307 58.200 -0.133 0.000 0.835 65 S CB 1.594 64.745 63.200 -0.081 0.000 1.122 65 S HN -0.106 nan 8.310 nan 0.000 0.462 66 L N 1.818 122.500 121.223 -0.901 0.000 2.093 66 L HA 0.083 4.423 4.340 0.001 0.000 0.208 66 L C 2.730 179.449 176.870 -0.253 0.000 1.085 66 L CA 2.164 56.571 54.840 -0.723 0.000 0.755 66 L CB -0.884 40.780 42.059 -0.659 0.000 0.904 66 L HN 0.897 nan 8.230 nan 0.000 0.435 67 R N -1.606 118.786 120.500 -0.180 0.000 2.075 67 R HA -0.061 4.280 4.340 0.001 0.000 0.232 67 R C 1.969 178.274 176.300 0.008 0.000 1.126 67 R CA 1.592 57.663 56.100 -0.048 0.000 0.963 67 R CB -1.173 29.101 30.300 -0.044 0.000 0.858 67 R HN 0.272 nan 8.270 nan 0.000 0.435 68 S N 1.365 117.063 115.700 -0.003 0.000 2.399 68 S HA -0.055 4.416 4.470 0.001 0.000 0.231 68 S C 2.219 176.860 174.600 0.069 0.000 1.022 68 S CA 1.061 59.284 58.200 0.039 0.000 0.983 68 S CB -0.180 63.052 63.200 0.052 0.000 0.803 68 S HN 0.569 nan 8.310 nan 0.000 0.480 69 A N 1.134 124.007 122.820 0.087 0.000 1.930 69 A HA -0.144 4.177 4.320 0.001 0.000 0.217 69 A C 1.944 179.634 177.584 0.175 0.000 1.175 69 A CA 1.429 53.555 52.037 0.148 0.000 0.627 69 A CB -0.878 18.255 19.000 0.222 0.000 0.815 69 A HN 0.692 nan 8.150 nan 0.000 0.443 70 H N -0.246 118.850 119.070 0.044 0.000 2.357 70 H HA -0.015 4.541 4.556 0.001 0.000 0.301 70 H C 1.943 177.304 175.328 0.056 0.000 1.082 70 H CA 1.250 57.340 56.048 0.069 0.000 1.342 70 H CB -0.053 29.709 29.762 0.001 0.000 1.389 70 H HN 0.391 nan 8.280 nan 0.000 0.511 71 L N 0.454 121.676 121.223 -0.001 0.000 1.990 71 L HA -0.227 4.114 4.340 0.001 0.000 0.213 71 L C 3.065 179.901 176.870 -0.057 0.000 1.072 71 L CA 1.279 56.077 54.840 -0.071 0.000 0.755 71 L CB -0.791 41.256 42.059 -0.020 0.000 0.889 71 L HN 0.353 nan 8.230 nan 0.000 0.432 72 A N 0.363 123.176 122.820 -0.013 0.000 1.902 72 A HA -0.126 4.195 4.320 0.001 0.000 0.217 72 A C 2.418 179.948 177.584 -0.089 0.000 1.181 72 A CA 1.758 53.776 52.037 -0.032 0.000 0.623 72 A CB -1.273 17.725 19.000 -0.002 0.000 0.818 72 A HN 0.472 nan 8.150 nan 0.000 0.443 73 G N -1.263 107.492 108.800 -0.075 0.000 2.446 73 G HA2 -0.245 3.715 3.960 0.001 0.000 0.217 73 G HA3 -0.245 3.715 3.960 0.001 0.000 0.217 73 G C 1.555 176.298 174.900 -0.261 0.000 1.168 73 G CA 1.043 46.002 45.100 -0.235 0.000 0.771 73 G HN 0.453 nan 8.290 nan 0.000 0.551 74 Q N 0.599 120.333 119.800 -0.109 0.000 2.297 74 Q HA 0.032 4.372 4.340 0.001 0.000 0.204 74 Q C 2.905 178.852 176.000 -0.089 0.000 0.962 74 Q CA 1.001 56.752 55.803 -0.088 0.000 0.879 74 Q CB -0.098 28.534 28.738 -0.177 0.000 0.947 74 Q HN 0.491 nan 8.270 nan 0.000 0.462 75 S N 0.371 116.013 115.700 -0.097 0.000 2.387 75 S HA 0.023 4.494 4.470 0.001 0.000 0.226 75 S C 1.952 176.501 174.600 -0.084 0.000 1.026 75 S CA 0.729 58.886 58.200 -0.072 0.000 0.972 75 S CB 0.072 63.238 63.200 -0.057 0.000 0.814 75 S HN 0.289 nan 8.310 nan 0.000 0.477 76 I N 0.313 120.800 120.570 -0.139 0.000 3.081 76 I HA 0.164 4.334 4.170 0.001 0.000 0.274 76 I C 0.539 176.533 176.117 -0.205 0.000 1.178 76 I CA 0.752 61.958 61.300 -0.157 0.000 1.460 76 I CB 0.214 38.107 38.000 -0.179 0.000 1.137 76 I HN 0.114 nan 8.210 nan 0.000 0.443 77 L N -0.013 121.016 121.223 -0.323 0.000 3.154 77 L HA 0.285 4.626 4.340 0.001 0.000 0.266 77 L C 0.527 177.371 176.870 -0.045 0.000 1.300 77 L CA -0.182 54.401 54.840 -0.428 0.000 1.028 77 L CB 0.365 41.735 42.059 -1.149 0.000 1.412 77 L HN -0.016 nan 8.230 nan 0.000 0.564 78 S N 0.059 115.785 115.700 0.044 0.000 2.576 78 S HA 0.413 4.884 4.470 0.001 0.000 0.276 78 S C 1.382 176.095 174.600 0.188 0.000 1.339 78 S CA 0.849 59.117 58.200 0.114 0.000 1.039 78 S CB 0.989 64.221 63.200 0.053 0.000 0.902 78 S HN 0.739 nan 8.310 nan 0.000 0.516 79 G N 2.319 111.233 108.800 0.190 0.000 2.220 79 G HA2 -0.287 3.674 3.960 0.001 0.000 0.269 79 G HA3 -0.287 3.674 3.960 0.001 0.000 0.269 79 G C 0.043 175.066 174.900 0.204 0.000 0.977 79 G CA 0.464 45.668 45.100 0.175 0.000 0.634 79 G HN 0.720 nan 8.290 nan 0.000 0.539 80 Y N 2.000 122.353 120.300 0.088 0.000 2.805 80 Y HA 0.224 4.775 4.550 0.001 0.000 0.331 80 Y C 2.120 178.022 175.900 0.004 0.000 1.241 80 Y CA 1.014 59.153 58.100 0.065 0.000 1.546 80 Y CB 0.728 39.266 38.460 0.130 0.000 1.248 80 Y HN 0.148 nan 8.280 nan 0.000 0.559 81 S N 1.161 116.865 115.700 0.007 0.000 2.399 81 S HA -0.084 4.386 4.470 0.001 0.000 0.231 81 S C 0.407 174.786 174.600 -0.367 0.000 1.022 81 S CA 1.503 59.548 58.200 -0.258 0.000 0.983 81 S CB -0.064 63.034 63.200 -0.171 0.000 0.803 81 S HN 0.701 nan 8.310 nan 0.000 0.480 82 T N 0.834 115.329 114.554 -0.098 0.000 3.041 82 T HA 0.586 4.937 4.350 0.001 0.000 0.321 82 T C -1.232 173.471 174.700 0.005 0.000 1.184 82 T CA -0.806 61.181 62.100 -0.188 0.000 1.050 82 T CB 1.744 70.471 68.868 -0.234 0.000 1.159 82 T HN 0.350 nan 8.240 nan 0.000 0.469 83 Y N -0.048 120.064 120.300 -0.314 0.000 2.689 83 Y HA 0.852 5.403 4.550 0.001 0.000 0.333 83 Y C -2.222 173.376 175.900 -0.504 0.000 1.190 83 Y CA -1.750 56.179 58.100 -0.285 0.000 1.063 83 Y CB 0.990 39.286 38.460 -0.272 0.000 1.294 83 Y HN 0.573 nan 8.280 nan 0.000 0.466 84 Y N 0.818 121.195 120.300 0.129 0.000 2.499 84 Y HA 0.666 5.217 4.550 0.001 0.000 0.347 84 Y C -0.678 175.215 175.900 -0.011 0.000 0.987 84 Y CA -1.537 56.505 58.100 -0.096 0.000 1.044 84 Y CB 2.188 40.377 38.460 -0.451 0.000 1.245 84 Y HN 0.523 nan 8.280 nan 0.000 0.461 85 I N 3.378 124.032 120.570 0.140 0.000 2.330 85 I HA 0.244 4.415 4.170 0.001 0.000 0.289 85 I C -1.096 175.131 176.117 0.183 0.000 1.001 85 I CA -0.715 60.737 61.300 0.253 0.000 1.193 85 I CB 0.506 38.701 38.000 0.326 0.000 1.345 85 I HN 0.499 nan 8.210 nan 0.000 0.461 86 Y N 5.228 125.734 120.300 0.343 0.000 2.299 86 Y HA 0.327 4.878 4.550 0.001 0.000 0.326 86 Y C 0.326 176.321 175.900 0.159 0.000 1.164 86 Y CA -0.489 57.777 58.100 0.275 0.000 1.234 86 Y CB 1.198 39.779 38.460 0.201 0.000 1.219 86 Y HN 0.192 nan 8.280 nan 0.000 0.497 87 V N 5.816 125.845 119.914 0.192 0.000 2.370 87 V HA 0.373 4.493 4.120 0.001 0.000 0.279 87 V C -0.161 175.883 176.094 -0.083 0.000 1.029 87 V CA -0.698 61.550 62.300 -0.086 0.000 0.870 87 V CB 0.819 32.626 31.823 -0.027 0.000 0.984 87 V HN 0.553 nan 8.190 nan 0.000 0.451 88 I N 3.636 124.089 120.570 -0.194 0.000 2.509 88 I HA 0.705 4.875 4.170 0.001 0.000 0.293 88 I C 0.470 176.478 176.117 -0.182 0.000 1.020 88 I CA -0.533 60.685 61.300 -0.137 0.000 1.088 88 I CB 2.004 39.953 38.000 -0.085 0.000 1.267 88 I HN 0.658 nan 8.210 nan 0.000 0.430 89 A N 3.270 125.996 122.820 -0.156 0.000 2.340 89 A HA 0.555 4.876 4.320 0.001 0.000 0.268 89 A C 0.328 177.843 177.584 -0.115 0.000 1.100 89 A CA -0.358 51.604 52.037 -0.125 0.000 0.803 89 A CB 0.156 19.145 19.000 -0.018 0.000 1.043 89 A HN 0.751 nan 8.150 nan 0.000 0.488 90 T N -0.447 114.069 114.554 -0.062 0.000 2.919 90 T HA 0.586 4.936 4.350 0.001 0.000 0.302 90 T C 0.007 174.710 174.700 0.005 0.000 1.031 90 T CA 0.206 62.282 62.100 -0.039 0.000 1.127 90 T CB 0.945 69.793 68.868 -0.033 0.000 0.952 90 T HN 1.898 nan 8.240 nan 0.000 0.540 91 A N 3.497 126.315 122.820 -0.004 0.000 2.610 91 A HA 0.719 5.040 4.320 0.001 0.000 0.291 91 A C -2.656 174.896 177.584 -0.054 0.000 1.086 91 A CA -1.717 50.342 52.037 0.037 0.000 0.677 91 A CB 0.947 20.062 19.000 0.191 0.000 1.278 91 A HN 0.489 nan 8.150 nan 0.000 0.414 92 P HA -0.056 nan 4.420 nan 0.000 0.236 92 P C 0.651 177.816 177.300 -0.225 0.000 1.172 92 P CA 1.095 64.093 63.100 -0.170 0.000 0.759 92 P CB -0.045 31.588 31.700 -0.112 0.000 0.843 93 N N -1.757 116.876 118.700 -0.111 0.000 2.461 93 N HA -0.020 4.720 4.740 0.001 0.000 0.188 93 N C 0.303 175.738 175.510 -0.125 0.000 1.134 93 N CA 0.641 53.644 53.050 -0.078 0.000 0.878 93 N CB -0.431 38.081 38.487 0.042 0.000 0.972 93 N HN 0.076 nan 8.380 nan 0.000 0.456 94 M N 0.748 120.219 119.600 -0.216 0.000 2.300 94 M HA 0.373 4.854 4.480 0.001 0.000 0.348 94 M C -1.078 175.038 176.300 -0.307 0.000 1.151 94 M CA -0.735 54.502 55.300 -0.105 0.000 1.046 94 M CB 0.640 33.212 32.600 -0.046 0.000 1.647 94 M HN -0.155 nan 8.290 nan 0.000 0.451 95 F N 1.529 121.530 119.950 0.085 0.000 2.507 95 F HA 0.343 4.870 4.527 0.001 0.000 0.325 95 F C 0.828 176.655 175.800 0.044 0.000 1.116 95 F CA -0.851 57.184 58.000 0.057 0.000 0.930 95 F CB 1.170 40.217 39.000 0.077 0.000 1.146 95 F HN 0.521 nan 8.300 nan 0.000 0.447 96 N N 2.725 121.542 118.700 0.194 0.000 2.416 96 N HA 0.045 4.786 4.740 0.001 0.000 0.265 96 N C 0.885 176.476 175.510 0.135 0.000 1.195 96 N CA 0.147 53.276 53.050 0.132 0.000 0.943 96 N CB 1.258 39.800 38.487 0.093 0.000 1.115 96 N HN 0.508 nan 8.380 nan 0.000 0.481 97 V N 4.400 124.379 119.914 0.109 0.000 2.343 97 V HA -0.254 3.867 4.120 0.001 0.000 0.247 97 V C 1.922 178.070 176.094 0.090 0.000 1.051 97 V CA 1.468 63.814 62.300 0.076 0.000 1.036 97 V CB -0.524 31.331 31.823 0.053 0.000 0.654 97 V HN 0.657 nan 8.190 nan 0.000 0.451 98 N N 0.424 119.175 118.700 0.085 0.000 2.120 98 N HA -0.157 4.584 4.740 0.001 0.000 0.188 98 N C 1.528 177.121 175.510 0.139 0.000 1.024 98 N CA 1.607 54.714 53.050 0.095 0.000 0.852 98 N CB -0.475 38.053 38.487 0.068 0.000 1.003 98 N HN 0.481 nan 8.380 nan 0.000 0.424 99 D N -0.326 120.153 120.400 0.133 0.000 2.144 99 D HA -0.043 4.597 4.640 0.001 0.000 0.200 99 D C 1.933 178.380 176.300 0.246 0.000 0.978 99 D CA 0.521 54.614 54.000 0.155 0.000 0.833 99 D CB -0.073 40.790 40.800 0.105 0.000 0.961 99 D HN 0.067 nan 8.370 nan 0.000 0.470 100 V N 0.635 120.690 119.914 0.234 0.000 2.446 100 V HA -0.055 4.065 4.120 0.001 0.000 0.244 100 V C 2.386 178.797 176.094 0.528 0.000 1.039 100 V CA 0.774 63.267 62.300 0.322 0.000 1.045 100 V CB -0.120 31.776 31.823 0.122 0.000 0.681 100 V HN 0.170 nan 8.190 nan 0.000 0.459 101 L N -0.299 121.133 121.223 0.349 0.000 2.418 101 L HA 0.282 4.623 4.340 0.001 0.000 0.218 101 L C 1.717 178.933 176.870 0.576 0.000 1.125 101 L CA 0.793 55.869 54.840 0.394 0.000 0.835 101 L CB -0.969 41.196 42.059 0.176 0.000 0.953 101 L HN 0.559 nan 8.230 nan 0.000 0.454 102 G N 1.191 110.272 108.800 0.468 0.000 2.596 102 G HA2 -0.417 3.543 3.960 0.001 0.000 0.295 102 G HA3 -0.417 3.543 3.960 0.001 0.000 0.295 102 G C 0.893 175.885 174.900 0.153 0.000 1.240 102 G CA 1.083 46.390 45.100 0.345 0.000 0.985 102 G HN 0.237 nan 8.290 nan 0.000 0.555 103 V N -2.668 117.251 119.914 0.009 0.000 2.867 103 V HA 0.013 4.133 4.120 0.001 0.000 0.260 103 V C 2.144 178.041 176.094 -0.329 0.000 1.099 103 V CA 2.609 64.784 62.300 -0.208 0.000 1.122 103 V CB -0.843 30.780 31.823 -0.332 0.000 0.708 103 V HN 0.739 nan 8.190 nan 0.000 0.490 104 Y N 0.737 121.104 120.300 0.110 0.000 2.490 104 Y HA 0.410 4.960 4.550 0.001 0.000 0.281 104 Y C 1.834 177.815 175.900 0.134 0.000 1.174 104 Y CA -0.081 58.076 58.100 0.095 0.000 1.295 104 Y CB -0.540 37.922 38.460 0.002 0.000 1.062 104 Y HN 0.260 nan 8.280 nan 0.000 0.522 105 S N 1.859 117.665 115.700 0.176 0.000 2.515 105 S HA 0.040 4.511 4.470 0.001 0.000 0.285 105 S C -1.487 173.114 174.600 0.002 0.000 1.265 105 S CA -1.085 57.172 58.200 0.095 0.000 1.079 105 S CB 0.688 63.926 63.200 0.063 0.000 0.877 105 S HN 0.109 nan 8.310 nan 0.000 0.493 106 P HA 0.009 nan 4.420 nan 0.000 0.221 106 P C -0.168 176.802 177.300 -0.549 0.000 1.150 106 P CA 1.020 63.959 63.100 -0.269 0.000 0.800 106 P CB 0.155 31.671 31.700 -0.307 0.000 0.787 107 H N -2.312 116.601 119.070 -0.261 0.000 2.511 107 H HA 0.189 4.745 4.556 0.001 0.000 0.228 107 H C -1.834 172.951 175.328 -0.904 0.000 1.424 107 H CA -1.423 54.176 56.048 -0.749 0.000 1.321 107 H CB 0.879 30.320 29.762 -0.536 0.000 1.720 107 H HN 0.147 nan 8.280 nan 0.000 0.512 108 P HA -0.178 nan 4.420 nan 0.000 0.220 108 P C 1.397 178.619 177.300 -0.131 0.000 1.148 108 P CA 1.113 64.099 63.100 -0.190 0.000 0.803 108 P CB -0.108 31.576 31.700 -0.026 0.000 0.782 109 Y N 0.142 120.485 120.300 0.072 0.000 2.421 109 Y HA 0.007 4.558 4.550 0.001 0.000 0.292 109 Y C 2.195 178.133 175.900 0.063 0.000 1.136 109 Y CA 0.693 58.829 58.100 0.060 0.000 1.255 109 Y CB -1.704 36.789 38.460 0.055 0.000 0.991 109 Y HN -0.077 nan 8.280 nan 0.000 0.552 110 E N 0.195 120.276 120.200 -0.199 0.000 2.208 110 E HA -0.119 4.232 4.350 0.001 0.000 0.193 110 E C 0.491 177.093 176.600 0.004 0.000 0.988 110 E CA 0.694 57.066 56.400 -0.047 0.000 0.828 110 E CB -0.088 29.523 29.700 -0.147 0.000 0.763 110 E HN 0.280 nan 8.360 nan 0.000 0.478 111 Q N 0.698 120.493 119.800 -0.008 0.000 2.453 111 Q HA -0.218 4.123 4.340 0.001 0.000 0.330 111 Q C -1.089 174.941 176.000 0.050 0.000 1.417 111 Q CA 0.868 56.690 55.803 0.033 0.000 0.902 111 Q CB -1.746 27.024 28.738 0.054 0.000 1.154 111 Q HN 0.504 nan 8.270 nan 0.000 0.395 112 E N -0.520 119.707 120.200 0.044 0.000 2.319 112 E HA 0.517 4.867 4.350 0.001 0.000 0.268 112 E C -0.161 176.497 176.600 0.096 0.000 1.050 112 E CA -0.614 55.831 56.400 0.075 0.000 0.878 112 E CB 1.473 31.216 29.700 0.072 0.000 1.066 112 E HN 0.025 nan 8.360 nan 0.000 0.406 113 V N 2.140 122.124 119.914 0.117 0.000 2.444 113 V HA 0.238 4.358 4.120 0.001 0.000 0.294 113 V C -0.465 175.724 176.094 0.159 0.000 1.022 113 V CA -0.538 61.837 62.300 0.126 0.000 0.850 113 V CB 1.798 33.679 31.823 0.097 0.000 0.992 113 V HN 0.567 nan 8.190 nan 0.000 0.426 114 S N 3.225 119.044 115.700 0.199 0.000 2.475 114 S HA 0.785 5.256 4.470 0.001 0.000 0.298 114 S C 0.065 174.854 174.600 0.314 0.000 1.119 114 S CA -0.419 57.922 58.200 0.235 0.000 1.085 114 S CB 1.681 64.973 63.200 0.153 0.000 1.028 114 S HN 0.990 nan 8.310 nan 0.000 0.489 115 A N 3.007 125.970 122.820 0.238 0.000 2.249 115 A HA 0.550 4.871 4.320 0.001 0.000 0.314 115 A C -0.393 177.233 177.584 0.071 0.000 1.290 115 A CA -0.596 51.539 52.037 0.164 0.000 0.893 115 A CB 0.126 19.172 19.000 0.078 0.000 1.165 115 A HN 0.677 nan 8.150 nan 0.000 0.530 116 L N 3.639 124.862 121.223 -0.001 0.000 2.500 116 L HA 0.475 4.816 4.340 0.001 0.000 0.272 116 L C 1.189 177.910 176.870 -0.248 0.000 1.149 116 L CA 1.654 56.232 54.840 -0.437 0.000 0.897 116 L CB -0.363 41.603 42.059 -0.155 0.000 1.178 116 L HN 1.523 nan 8.230 nan 0.000 0.473 117 G N 2.617 111.220 108.800 -0.329 0.000 2.179 117 G HA2 0.100 4.060 3.960 0.001 0.000 0.260 117 G HA3 0.100 4.060 3.960 0.001 0.000 0.260 117 G C 0.968 175.868 174.900 -0.001 0.000 0.977 117 G CA 0.218 45.199 45.100 -0.199 0.000 0.641 117 G HN 2.155 nan 8.290 nan 0.000 0.533 118 G N -1.396 107.417 108.800 0.020 0.000 2.592 118 G HA2 0.242 4.203 3.960 0.001 0.000 0.684 118 G HA3 0.242 4.203 3.960 0.001 0.000 0.684 118 G C -0.597 174.324 174.900 0.034 0.000 1.291 118 G CA -0.288 44.860 45.100 0.081 0.000 0.891 118 G HN 1.221 nan 8.290 nan 0.000 0.544 119 I N 2.744 123.277 120.570 -0.062 0.000 2.382 119 I HA 0.369 4.540 4.170 0.001 0.000 0.286 119 I C -1.733 174.180 176.117 -0.341 0.000 1.002 119 I CA -2.121 59.086 61.300 -0.154 0.000 1.135 119 I CB 2.321 40.261 38.000 -0.101 0.000 1.288 119 I HN 0.356 nan 8.210 nan 0.000 0.448 120 P HA -0.140 nan 4.420 nan 0.000 0.267 120 P C 0.338 177.499 177.300 -0.231 0.000 1.200 120 P CA 0.168 62.859 63.100 -0.681 0.000 0.772 120 P CB 0.784 32.122 31.700 -0.603 0.000 0.855 121 Y N 3.341 123.501 120.300 -0.233 0.000 2.193 121 Y HA -0.278 4.272 4.550 0.001 0.000 0.285 121 Y C 2.436 178.347 175.900 0.018 0.000 1.166 121 Y CA 2.770 60.823 58.100 -0.077 0.000 1.181 121 Y CB -0.750 37.685 38.460 -0.040 0.000 0.976 121 Y HN 0.393 nan 8.280 nan 0.000 0.520 122 S N -0.873 114.877 115.700 0.083 0.000 2.507 122 S HA -0.192 4.279 4.470 0.001 0.000 0.235 122 S C 1.746 176.383 174.600 0.063 0.000 0.988 122 S CA 1.041 59.300 58.200 0.099 0.000 0.944 122 S CB -0.336 62.982 63.200 0.198 0.000 0.762 122 S HN 0.684 nan 8.310 nan 0.000 0.526 123 Q N 0.341 120.078 119.800 -0.105 0.000 2.425 123 Q HA 0.296 4.636 4.340 0.001 0.000 0.204 123 Q C -0.168 175.761 176.000 -0.119 0.000 0.933 123 Q CA 0.024 55.585 55.803 -0.405 0.000 0.939 123 Q CB 0.106 28.574 28.738 -0.450 0.000 1.044 123 Q HN 0.579 nan 8.270 nan 0.000 0.513 124 I N 1.723 122.255 120.570 -0.064 0.000 2.322 124 I HA -0.035 4.135 4.170 0.001 0.000 0.292 124 I C 0.357 176.421 176.117 -0.088 0.000 1.060 124 I CA -0.267 61.001 61.300 -0.053 0.000 1.309 124 I CB 0.594 38.552 38.000 -0.069 0.000 1.415 124 I HN 0.217 nan 8.210 nan 0.000 0.492 125 Y N 7.171 127.237 120.300 -0.390 0.000 2.263 125 Y HA 0.153 4.703 4.550 0.001 0.000 0.292 125 Y C 1.136 176.709 175.900 -0.545 0.000 1.130 125 Y CA 1.129 58.757 58.100 -0.787 0.000 1.179 125 Y CB 0.286 38.227 38.460 -0.867 0.000 0.998 125 Y HN 0.566 nan 8.280 nan 0.000 0.532 126 G N -2.330 106.164 108.800 -0.509 0.000 2.341 126 G HA2 0.374 4.335 3.960 0.001 0.000 0.299 126 G HA3 0.374 4.335 3.960 0.001 0.000 0.299 126 G C -2.232 172.472 174.900 -0.326 0.000 1.274 126 G CA -0.430 44.206 45.100 -0.773 0.000 0.853 126 G HN 0.338 nan 8.290 nan 0.000 0.493 127 W N -1.887 119.275 121.300 -0.229 0.000 3.146 127 W HA 0.793 5.453 4.660 0.001 0.000 0.319 127 W C -2.143 174.221 176.519 -0.257 0.000 1.258 127 W CA -1.825 55.381 57.345 -0.231 0.000 1.189 127 W CB 0.711 29.984 29.460 -0.311 0.000 1.412 127 W HN 0.550 nan 8.180 nan 0.000 0.567 128 Y N 1.468 121.898 120.300 0.217 0.000 2.409 128 Y HA 0.580 5.131 4.550 0.001 0.000 0.339 128 Y C 0.573 176.547 175.900 0.122 0.000 1.033 128 Y CA -1.301 56.869 58.100 0.116 0.000 1.094 128 Y CB 1.895 40.344 38.460 -0.018 0.000 1.210 128 Y HN 0.445 nan 8.280 nan 0.000 0.456 129 R N 1.520 122.167 120.500 0.245 0.000 2.357 129 R HA 0.678 5.018 4.340 0.001 0.000 0.296 129 R C -1.660 174.479 176.300 -0.268 0.000 1.052 129 R CA -0.465 55.559 56.100 -0.126 0.000 0.988 129 R CB 0.738 31.038 30.300 -0.000 0.000 1.025 129 R HN 0.565 nan 8.270 nan 0.000 0.469 130 V N 4.336 123.928 119.914 -0.536 0.000 2.409 130 V HA 0.313 4.434 4.120 0.001 0.000 0.291 130 V C -0.923 174.838 176.094 -0.554 0.000 1.020 130 V CA -0.895 61.043 62.300 -0.604 0.000 0.848 130 V CB 1.706 32.877 31.823 -1.087 0.000 0.990 130 V HN 0.852 nan 8.190 nan 0.000 0.430 131 N N 4.344 122.818 118.700 -0.376 0.000 2.443 131 N HA 0.646 5.386 4.740 0.001 0.000 0.269 131 N C -0.441 174.924 175.510 -0.242 0.000 0.985 131 N CA -0.749 52.056 53.050 -0.407 0.000 0.921 131 N CB 0.914 39.230 38.487 -0.285 0.000 1.195 131 N HN 0.557 nan 8.380 nan 0.000 0.492 132 F N 1.404 121.329 119.950 -0.042 0.000 3.100 132 F HA -0.232 4.296 4.527 0.001 0.000 0.284 132 F C 1.546 177.357 175.800 0.018 0.000 0.875 132 F CA 1.149 59.152 58.000 0.004 0.000 1.039 132 F CB -1.931 37.067 39.000 -0.003 0.000 1.111 132 F HN 0.851 nan 8.300 nan 0.000 0.575 133 G N -1.964 106.889 108.800 0.089 0.000 2.175 133 G HA2 -0.149 3.812 3.960 0.001 0.000 0.244 133 G HA3 -0.149 3.812 3.960 0.001 0.000 0.244 133 G C -0.069 174.921 174.900 0.150 0.000 0.982 133 G CA -0.138 45.048 45.100 0.144 0.000 0.641 133 G HN 0.729 nan 8.290 nan 0.000 0.527 134 V N 2.139 122.069 119.914 0.027 0.000 2.435 134 V HA 0.531 4.651 4.120 0.001 0.000 0.290 134 V C 0.920 176.903 176.094 -0.185 0.000 1.030 134 V CA -0.832 61.452 62.300 -0.028 0.000 0.881 134 V CB 1.714 33.548 31.823 0.019 0.000 0.983 134 V HN 0.305 nan 8.190 nan 0.000 0.445 135 I N 3.910 124.290 120.570 -0.316 0.000 2.452 135 I HA 0.103 4.274 4.170 0.001 0.000 0.287 135 I C 0.430 176.413 176.117 -0.224 0.000 1.079 135 I CA 0.028 61.101 61.300 -0.378 0.000 1.387 135 I CB 0.495 38.162 38.000 -0.554 0.000 1.404 135 I HN 0.611 nan 8.210 nan 0.000 0.522 136 D N 6.835 127.150 120.400 -0.141 0.000 2.346 136 D HA -0.040 4.601 4.640 0.001 0.000 0.260 136 D C 1.051 177.338 176.300 -0.021 0.000 1.252 136 D CA -0.249 53.719 54.000 -0.054 0.000 0.895 136 D CB 0.853 41.655 40.800 0.002 0.000 1.097 136 D HN 0.639 nan 8.370 nan 0.000 0.489 137 E N 2.843 123.014 120.200 -0.048 0.000 2.505 137 E HA -0.062 4.289 4.350 0.001 0.000 0.197 137 E C -0.015 176.655 176.600 0.118 0.000 1.111 137 E CA 0.033 56.422 56.400 -0.017 0.000 0.887 137 E CB 0.107 29.767 29.700 -0.067 0.000 0.913 137 E HN 0.119 nan 8.360 nan 0.000 0.517 138 R N 1.628 122.158 120.500 0.050 0.000 2.202 138 R HA 0.243 4.583 4.340 0.001 0.000 0.334 138 R C -0.469 175.651 176.300 -0.301 0.000 1.036 138 R CA -0.969 55.072 56.100 -0.098 0.000 0.878 138 R CB 0.922 31.134 30.300 -0.147 0.000 1.067 138 R HN 0.207 nan 8.270 nan 0.000 0.457 139 L N 4.271 125.277 121.223 -0.362 0.000 2.361 139 L HA 0.144 4.485 4.340 0.001 0.000 0.278 139 L C -0.440 175.982 176.870 -0.747 0.000 1.113 139 L CA -0.004 54.402 54.840 -0.724 0.000 0.849 139 L CB 0.116 41.803 42.059 -0.621 0.000 1.155 139 L HN 0.504 nan 8.230 nan 0.000 0.452 140 H N 4.513 123.246 119.070 -0.561 0.000 2.562 140 H HA 0.464 5.021 4.556 0.001 0.000 0.314 140 H C -0.291 174.468 175.328 -0.949 0.000 1.079 140 H CA -0.422 55.258 56.048 -0.613 0.000 1.349 140 H CB 0.683 30.120 29.762 -0.542 0.000 1.432 140 H HN 0.518 nan 8.280 nan 0.000 0.479 141 R N 2.021 122.149 120.500 -0.621 0.000 2.410 141 R HA 0.118 4.459 4.340 0.001 0.000 0.288 141 R C -0.086 175.811 176.300 -0.671 0.000 1.051 141 R CA -0.773 54.889 56.100 -0.731 0.000 1.021 141 R CB 0.679 30.659 30.300 -0.534 0.000 1.032 141 R HN 0.561 nan 8.270 nan 0.000 0.481 142 N N 2.688 120.959 118.700 -0.714 0.000 2.406 142 N HA -0.010 4.731 4.740 0.001 0.000 0.251 142 N C 0.969 176.368 175.510 -0.184 0.000 1.069 142 N CA -0.312 52.489 53.050 -0.415 0.000 0.947 142 N CB 0.813 39.079 38.487 -0.369 0.000 1.111 142 N HN 0.492 nan 8.380 nan 0.000 0.497 143 R N 3.020 123.483 120.500 -0.061 0.000 2.280 143 R HA -0.008 4.333 4.340 0.001 0.000 0.207 143 R C -0.057 176.286 176.300 0.073 0.000 1.043 143 R CA 1.128 57.233 56.100 0.009 0.000 1.006 143 R CB -0.192 30.127 30.300 0.032 0.000 0.885 143 R HN 0.600 nan 8.270 nan 0.000 0.467 144 E N 0.493 120.757 120.200 0.106 0.000 2.465 144 E HA -0.011 4.340 4.350 0.001 0.000 0.191 144 E C -0.704 175.967 176.600 0.117 0.000 1.053 144 E CA -0.429 56.058 56.400 0.146 0.000 0.869 144 E CB -0.037 29.843 29.700 0.299 0.000 0.977 144 E HN 0.227 nan 8.360 nan 0.000 0.483 145 Y N 2.009 122.288 120.300 -0.036 0.000 2.511 145 Y HA 0.015 4.565 4.550 0.001 0.000 0.332 145 Y C -0.059 175.914 175.900 0.123 0.000 1.177 145 Y CA -0.294 57.811 58.100 0.008 0.000 1.422 145 Y CB 0.453 38.885 38.460 -0.047 0.000 1.271 145 Y HN -0.214 nan 8.280 nan 0.000 0.550 146 R N 6.149 126.392 120.500 -0.428 0.000 2.369 146 R HA 0.041 4.382 4.340 0.001 0.000 0.310 146 R C 0.731 176.782 176.300 -0.414 0.000 1.141 146 R CA -0.317 55.641 56.100 -0.236 0.000 1.116 146 R CB 0.342 30.625 30.300 -0.029 0.000 1.135 146 R HN 0.884 nan 8.270 nan 0.000 0.529 147 D N 2.424 122.629 120.400 -0.326 0.000 2.092 147 D HA -0.215 4.426 4.640 0.001 0.000 0.193 147 D C 1.680 177.975 176.300 -0.009 0.000 0.994 147 D CA 1.456 55.398 54.000 -0.097 0.000 0.828 147 D CB 0.374 41.264 40.800 0.150 0.000 0.963 147 D HN 0.391 nan 8.370 nan 0.000 0.450 148 R N -0.830 119.669 120.500 -0.002 0.000 2.081 148 R HA -0.211 4.130 4.340 0.001 0.000 0.235 148 R C 2.437 178.732 176.300 -0.009 0.000 1.131 148 R CA 1.157 57.262 56.100 0.008 0.000 0.960 148 R CB -0.442 29.866 30.300 0.014 0.000 0.856 148 R HN 0.259 nan 8.270 nan 0.000 0.436 149 Y N 0.065 120.239 120.300 -0.210 0.000 2.133 149 Y HA -0.216 4.334 4.550 0.001 0.000 0.287 149 Y C 1.435 177.104 175.900 -0.384 0.000 1.134 149 Y CA 1.540 59.435 58.100 -0.342 0.000 1.133 149 Y CB -0.530 37.621 38.460 -0.515 0.000 0.987 149 Y HN 0.061 nan 8.280 nan 0.000 0.502 150 Y N 0.057 120.247 120.300 -0.184 0.000 2.561 150 Y HA 0.009 4.559 4.550 0.001 0.000 0.291 150 Y C 2.575 178.409 175.900 -0.109 0.000 1.141 150 Y CA 0.880 58.859 58.100 -0.202 0.000 1.303 150 Y CB -0.522 37.882 38.460 -0.093 0.000 1.015 150 Y HN 0.070 nan 8.280 nan 0.000 0.547 151 R N 1.206 121.727 120.500 0.035 0.000 2.103 151 R HA -0.192 4.148 4.340 0.001 0.000 0.242 151 R C 1.783 178.077 176.300 -0.010 0.000 1.142 151 R CA 2.025 58.146 56.100 0.035 0.000 0.960 151 R CB -0.135 30.180 30.300 0.026 0.000 0.858 151 R HN 0.505 nan 8.270 nan 0.000 0.439 152 N N 0.388 119.053 118.700 -0.058 0.000 2.336 152 N HA -0.058 4.683 4.740 0.001 0.000 0.177 152 N C 0.721 176.190 175.510 -0.069 0.000 1.018 152 N CA 0.232 53.245 53.050 -0.062 0.000 0.878 152 N CB -0.325 38.117 38.487 -0.076 0.000 0.997 152 N HN 0.139 nan 8.380 nan 0.000 0.433 153 L N 1.204 122.363 121.223 -0.107 0.000 2.499 153 L HA 0.077 4.417 4.340 0.001 0.000 0.281 153 L C 0.560 177.400 176.870 -0.050 0.000 1.234 153 L CA 0.313 55.089 54.840 -0.107 0.000 0.839 153 L CB -0.036 41.926 42.059 -0.161 0.000 1.104 153 L HN 0.239 nan 8.230 nan 0.000 0.500 154 N N 0.446 119.111 118.700 -0.058 0.000 2.697 154 N HA 0.496 5.237 4.740 0.001 0.000 0.272 154 N C -0.693 174.775 175.510 -0.070 0.000 1.381 154 N CA -0.696 52.324 53.050 -0.050 0.000 0.797 154 N CB 1.825 40.285 38.487 -0.045 0.000 1.523 154 N HN 0.348 nan 8.380 nan 0.000 0.518 155 I N 1.292 121.818 120.570 -0.074 0.000 2.993 155 I HA 0.031 4.202 4.170 0.001 0.000 0.286 155 I C 1.043 177.060 176.117 -0.167 0.000 1.215 155 I CA -0.155 61.074 61.300 -0.119 0.000 1.393 155 I CB 0.511 38.468 38.000 -0.073 0.000 1.371 155 I HN 0.509 nan 8.210 nan 0.000 0.602 156 A N 7.596 130.228 122.820 -0.313 0.000 2.511 156 A HA 0.299 4.620 4.320 0.001 0.000 0.242 156 A C -2.117 175.363 177.584 -0.174 0.000 1.069 156 A CA -1.037 50.797 52.037 -0.339 0.000 0.763 156 A CB -0.652 17.866 19.000 -0.802 0.000 1.001 156 A HN 0.448 nan 8.150 nan 0.000 0.498 157 P HA 0.153 nan 4.420 nan 0.000 0.271 157 P C 0.783 178.042 177.300 -0.069 0.000 1.216 157 P CA 0.476 63.541 63.100 -0.059 0.000 0.776 157 P CB 0.993 32.666 31.700 -0.045 0.000 0.881 158 A N 3.344 126.091 122.820 -0.121 0.000 1.986 158 A HA -0.246 4.074 4.320 0.001 0.000 0.220 158 A C 1.926 179.031 177.584 -0.798 0.000 1.171 158 A CA 1.852 53.697 52.037 -0.320 0.000 0.640 158 A CB -1.075 17.764 19.000 -0.270 0.000 0.811 158 A HN 0.562 nan 8.150 nan 0.000 0.451 159 E N 0.454 120.337 120.200 -0.528 0.000 2.160 159 E HA -0.167 4.184 4.350 0.001 0.000 0.195 159 E C 1.187 177.623 176.600 -0.274 0.000 0.991 159 E CA 1.474 57.614 56.400 -0.434 0.000 0.810 159 E CB -0.194 29.465 29.700 -0.067 0.000 0.742 159 E HN 0.600 nan 8.360 nan 0.000 0.466 160 D N -1.043 119.299 120.400 -0.096 0.000 2.323 160 D HA 0.032 4.673 4.640 0.001 0.000 0.209 160 D C 1.725 178.112 176.300 0.146 0.000 0.973 160 D CA 0.982 55.027 54.000 0.075 0.000 0.874 160 D CB -0.021 40.861 40.800 0.136 0.000 0.930 160 D HN 0.292 nan 8.370 nan 0.000 0.521 161 G N -0.561 108.277 108.800 0.064 0.000 2.744 161 G HA2 -0.136 3.824 3.960 0.001 0.000 0.211 161 G HA3 -0.136 3.824 3.960 0.001 0.000 0.211 161 G C 1.006 175.859 174.900 -0.077 0.000 1.146 161 G CA -0.114 44.917 45.100 -0.115 0.000 0.787 161 G HN 0.140 nan 8.290 nan 0.000 0.534 162 Y N 2.095 122.406 120.300 0.018 0.000 2.207 162 Y HA -0.193 4.358 4.550 0.001 0.000 0.287 162 Y C 2.887 178.972 175.900 0.308 0.000 1.156 162 Y CA 1.284 59.463 58.100 0.131 0.000 1.182 162 Y CB -0.369 38.013 38.460 -0.130 0.000 0.979 162 Y HN 0.311 nan 8.280 nan 0.000 0.521 163 R N 0.154 120.883 120.500 0.382 0.000 2.237 163 R HA -0.044 4.296 4.340 0.001 0.000 0.219 163 R C 1.280 177.747 176.300 0.278 0.000 1.080 163 R CA 1.358 57.682 56.100 0.373 0.000 0.995 163 R CB -0.735 29.723 30.300 0.264 0.000 0.875 163 R HN 0.345 nan 8.270 nan 0.000 0.462 164 L N 0.561 121.872 121.223 0.146 0.000 2.607 164 L HA 0.300 4.640 4.340 0.001 0.000 0.228 164 L C 2.310 179.152 176.870 -0.047 0.000 1.123 164 L CA 0.123 54.976 54.840 0.021 0.000 0.890 164 L CB 0.133 42.100 42.059 -0.154 0.000 1.103 164 L HN 0.219 nan 8.230 nan 0.000 0.468 165 A N 0.597 123.385 122.820 -0.053 0.000 1.940 165 A HA -0.074 4.247 4.320 0.001 0.000 0.219 165 A C 1.993 179.282 177.584 -0.493 0.000 1.176 165 A CA 1.594 53.389 52.037 -0.402 0.000 0.631 165 A CB -0.664 17.944 19.000 -0.653 0.000 0.814 165 A HN 0.549 nan 8.150 nan 0.000 0.446 166 G N -2.879 105.822 108.800 -0.164 0.000 2.143 166 G HA2 -0.240 3.721 3.960 0.001 0.000 0.249 166 G HA3 -0.240 3.721 3.960 0.001 0.000 0.249 166 G C 0.033 174.865 174.900 -0.113 0.000 0.981 166 G CA 0.067 45.146 45.100 -0.035 0.000 0.665 166 G HN 0.391 nan 8.290 nan 0.000 0.528 167 F N 2.297 121.990 119.950 -0.429 0.000 2.602 167 F HA 0.330 4.858 4.527 0.001 0.000 0.367 167 F C -0.482 175.202 175.800 -0.194 0.000 1.126 167 F CA -1.225 56.233 58.000 -0.904 0.000 1.321 167 F CB -0.006 37.981 39.000 -1.689 0.000 1.094 167 F HN -0.028 nan 8.300 nan 0.000 0.594 168 P HA -0.008 nan 4.420 nan 0.000 0.270 168 P C -2.107 175.384 177.300 0.318 0.000 1.223 168 P CA -1.124 62.102 63.100 0.209 0.000 0.785 168 P CB 0.228 32.027 31.700 0.165 0.000 0.923 169 P HA -0.161 nan 4.420 nan 0.000 0.222 169 P C 0.740 178.177 177.300 0.227 0.000 1.147 169 P CA 1.519 64.751 63.100 0.219 0.000 0.790 169 P CB -0.101 31.643 31.700 0.075 0.000 0.780 170 D N -2.668 117.824 120.400 0.153 0.000 2.339 170 D HA -0.073 4.568 4.640 0.001 0.000 0.217 170 D C 0.641 176.950 176.300 0.015 0.000 1.050 170 D CA -0.212 53.830 54.000 0.070 0.000 0.856 170 D CB -0.893 39.920 40.800 0.021 0.000 0.922 170 D HN 0.213 nan 8.370 nan 0.000 0.518 171 H N 1.752 120.764 119.070 -0.097 0.000 2.732 171 H HA 0.023 4.580 4.556 0.001 0.000 0.351 171 H C 1.088 176.162 175.328 -0.423 0.000 1.090 171 H CA 0.343 56.163 56.048 -0.381 0.000 1.431 171 H CB 1.737 31.071 29.762 -0.713 0.000 1.447 171 H HN 0.039 nan 8.280 nan 0.000 0.582 172 Q N 3.758 123.263 119.800 -0.491 0.000 2.135 172 Q HA -0.174 4.167 4.340 0.001 0.000 0.204 172 Q C 2.001 177.841 176.000 -0.267 0.000 0.981 172 Q CA 1.777 57.409 55.803 -0.285 0.000 0.856 172 Q CB -0.061 28.515 28.738 -0.270 0.000 0.902 172 Q HN 0.825 nan 8.270 nan 0.000 0.425 173 A N 0.261 122.719 122.820 -0.604 0.000 1.927 173 A HA -0.236 4.085 4.320 0.001 0.000 0.220 173 A C 1.629 178.968 177.584 -0.408 0.000 1.185 173 A CA 1.666 53.125 52.037 -0.964 0.000 0.639 173 A CB -1.490 15.806 19.000 -2.840 0.000 0.820 173 A HN 0.746 nan 8.150 nan 0.000 0.451 174 W N -1.042 120.076 121.300 -0.303 0.000 2.480 174 W HA -0.107 4.554 4.660 0.001 0.000 0.257 174 W C 1.944 178.460 176.519 -0.005 0.000 1.235 174 W CA 0.747 58.057 57.345 -0.058 0.000 1.218 174 W CB 0.069 29.494 29.460 -0.057 0.000 1.131 174 W HN 0.234 nan 8.180 nan 0.000 0.606 175 R N -0.067 120.544 120.500 0.185 0.000 2.397 175 R HA 0.091 4.431 4.340 0.001 0.000 0.241 175 R C 0.242 176.596 176.300 0.089 0.000 0.914 175 R CA 0.207 56.373 56.100 0.111 0.000 1.071 175 R CB -0.075 30.261 30.300 0.061 0.000 1.116 175 R HN 0.227 nan 8.270 nan 0.000 0.524 176 E N -0.274 120.015 120.200 0.148 0.000 2.378 176 E HA 0.318 4.669 4.350 0.001 0.000 0.265 176 E C -0.917 175.762 176.600 0.132 0.000 0.932 176 E CA -0.922 55.561 56.400 0.139 0.000 0.795 176 E CB 1.254 31.070 29.700 0.194 0.000 1.296 176 E HN -0.113 nan 8.360 nan 0.000 0.438 177 E N 1.427 121.613 120.200 -0.022 0.000 2.360 177 E HA 0.065 4.416 4.350 0.001 0.000 0.269 177 E C -1.543 174.777 176.600 -0.467 0.000 1.022 177 E CA -1.473 54.808 56.400 -0.197 0.000 0.887 177 E CB 1.201 30.827 29.700 -0.123 0.000 0.990 177 E HN 0.430 nan 8.360 nan 0.000 0.426 178 P HA -0.004 nan 4.420 nan 0.000 0.257 178 P C 0.763 177.807 177.300 -0.427 0.000 1.241 178 P CA 0.246 62.933 63.100 -0.689 0.000 0.816 178 P CB 0.247 31.419 31.700 -0.879 0.000 1.150 179 W N 1.417 122.650 121.300 -0.111 0.000 2.392 179 W HA -0.061 4.600 4.660 0.001 0.000 0.279 179 W C 2.081 178.788 176.519 0.314 0.000 1.225 179 W CA 0.484 57.934 57.345 0.175 0.000 1.233 179 W CB -1.102 28.437 29.460 0.133 0.000 1.122 179 W HN -0.001 nan 8.180 nan 0.000 0.561 180 I N -0.531 120.195 120.570 0.259 0.000 2.194 180 I HA -0.331 3.840 4.170 0.001 0.000 0.246 180 I C 2.030 178.177 176.117 0.050 0.000 1.093 180 I CA 1.784 63.138 61.300 0.090 0.000 1.355 180 I CB -1.389 36.502 38.000 -0.182 0.000 1.046 180 I HN -0.050 nan 8.210 nan 0.000 0.413 181 H N 0.354 119.482 119.070 0.097 0.000 2.556 181 H HA 0.049 4.606 4.556 0.001 0.000 0.268 181 H C 0.498 175.642 175.328 -0.307 0.000 0.996 181 H CA 0.867 56.846 56.048 -0.115 0.000 1.157 181 H CB -0.345 29.292 29.762 -0.207 0.000 1.355 181 H HN 0.674 nan 8.280 nan 0.000 0.597 182 H N -1.594 117.638 119.070 0.271 0.000 3.182 182 H HA 0.413 4.969 4.556 0.001 0.000 0.254 182 H C 0.452 175.913 175.328 0.222 0.000 1.197 182 H CA -0.003 56.210 56.048 0.276 0.000 1.061 182 H CB 0.667 30.668 29.762 0.398 0.000 1.722 182 H HN 0.177 nan 8.280 nan 0.000 0.662 183 A N 2.303 125.231 122.820 0.180 0.000 2.451 183 A HA 0.340 4.661 4.320 0.001 0.000 0.266 183 A C -1.914 175.501 177.584 -0.282 0.000 1.119 183 A CA -1.027 50.885 52.037 -0.208 0.000 0.786 183 A CB -0.019 18.850 19.000 -0.218 0.000 1.061 183 A HN 0.088 nan 8.150 nan 0.000 0.503 184 P HA 0.046 nan 4.420 nan 0.000 0.272 184 P C -0.289 176.868 177.300 -0.237 0.000 1.248 184 P CA -0.275 62.679 63.100 -0.243 0.000 0.799 184 P CB 0.345 31.917 31.700 -0.214 0.000 0.997 185 Q N 0.488 120.204 119.800 -0.140 0.000 2.262 185 Q HA 0.286 4.627 4.340 0.001 0.000 0.272 185 Q C 1.178 177.099 176.000 -0.133 0.000 1.076 185 Q CA 1.294 57.028 55.803 -0.114 0.000 0.905 185 Q CB -0.036 28.662 28.738 -0.066 0.000 1.182 185 Q HN 0.875 nan 8.270 nan 0.000 0.390 186 G N 2.166 110.880 108.800 -0.143 0.000 2.144 186 G HA2 -0.218 3.743 3.960 0.001 0.000 0.218 186 G HA3 -0.218 3.743 3.960 0.001 0.000 0.218 186 G C -0.036 174.760 174.900 -0.173 0.000 0.988 186 G CA -0.245 44.781 45.100 -0.122 0.000 0.659 186 G HN 0.601 nan 8.290 nan 0.000 0.522 187 C N 0.768 119.872 119.300 -0.328 0.000 2.351 187 C HA 0.901 5.361 4.460 0.001 0.000 0.326 187 C C 1.266 176.016 174.990 -0.400 0.000 1.272 187 C CA 0.264 58.955 59.018 -0.545 0.000 1.650 187 C CB 0.445 27.344 27.740 -1.403 0.000 2.257 187 C HN 2.126 nan 8.230 nan 0.000 0.505 188 G N 0.000 108.729 108.800 -0.119 0.000 5.446 188 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 188 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 188 G CA 0.000 45.116 45.100 0.027 0.000 0.502 188 G HN 0.000 nan 8.290 nan 0.000 0.925