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 2h66_1_A DATA FIRST_RESID 2 DATA SEQUENCE PTYVGKEAPF FKAEAVFGDN SFGEVNLTQF IGKKYVLLYF YPLDFTFVCP DATA SEQUENCE SEIIALDKAL DAFHERNVEL LGCSVDSKYT HLAWKKTPLA KGGIGNIKHT DATA SEQUENCE LLSDITKSIS KDYNVLFDDS VSLRAFVLID MNGIVQHLLV NNLAIGRSVD DATA SEQUENCE EILRIIDAIQ HHEKYGD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.273 177.300 -0.046 0.000 1.155 2 P CA 0.000 63.084 63.100 -0.026 0.000 0.800 2 P CB 0.000 31.695 31.700 -0.008 0.000 0.726 3 T N 0.648 115.141 114.554 -0.103 0.000 2.855 3 T HA 0.197 4.547 4.350 -0.001 0.000 0.314 3 T C 0.786 175.390 174.700 -0.160 0.000 1.077 3 T CA 0.168 62.128 62.100 -0.232 0.000 1.095 3 T CB 0.198 68.886 68.868 -0.301 0.000 0.987 3 T HN 0.458 nan 8.240 nan 0.000 0.546 4 Y N 1.125 121.403 120.300 -0.038 0.000 2.457 4 Y HA 0.552 5.101 4.550 -0.001 0.000 0.263 4 Y C 0.377 176.274 175.900 -0.005 0.000 1.164 4 Y CA -0.873 57.205 58.100 -0.037 0.000 1.274 4 Y CB -0.406 37.999 38.460 -0.091 0.000 1.097 4 Y HN 0.128 nan 8.280 nan 0.000 0.523 5 V N 2.679 122.509 119.914 -0.139 0.000 2.529 5 V HA 0.331 4.450 4.120 -0.001 0.000 0.292 5 V C 1.284 177.401 176.094 0.039 0.000 1.028 5 V CA 0.955 63.251 62.300 -0.007 0.000 1.074 5 V CB 0.301 32.072 31.823 -0.088 0.000 0.958 5 V HN 0.813 nan 8.190 nan 0.000 0.481 6 G N 4.103 112.955 108.800 0.086 0.000 2.179 6 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.260 6 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.260 6 G C 0.205 175.149 174.900 0.074 0.000 0.977 6 G CA 0.471 45.613 45.100 0.071 0.000 0.641 6 G HN 0.599 nan 8.290 nan 0.000 0.533 7 K N -0.301 120.158 120.400 0.098 0.000 2.246 7 K HA 0.480 4.800 4.320 -0.001 0.000 0.239 7 K C -0.050 176.612 176.600 0.103 0.000 1.089 7 K CA -0.980 55.361 56.287 0.090 0.000 0.892 7 K CB 1.153 33.704 32.500 0.086 0.000 1.334 7 K HN 0.157 nan 8.250 nan 0.000 0.507 8 E N 1.023 121.271 120.200 0.080 0.000 2.376 8 E HA 0.085 4.435 4.350 -0.001 0.000 0.266 8 E C -0.582 176.055 176.600 0.062 0.000 1.009 8 E CA -0.139 56.304 56.400 0.071 0.000 0.902 8 E CB 1.026 30.758 29.700 0.053 0.000 0.972 8 E HN 0.503 nan 8.360 nan 0.000 0.439 9 A N 5.395 128.255 122.820 0.066 0.000 2.477 9 A HA 0.259 4.579 4.320 -0.001 0.000 0.246 9 A C -2.085 175.465 177.584 -0.058 0.000 1.078 9 A CA -1.156 50.877 52.037 -0.006 0.000 0.770 9 A CB -0.219 18.874 19.000 0.155 0.000 1.011 9 A HN 0.313 nan 8.150 nan 0.000 0.494 10 P HA 0.121 nan 4.420 nan 0.000 0.268 10 P C -0.322 177.059 177.300 0.136 0.000 1.205 10 P CA 0.024 63.018 63.100 -0.176 0.000 0.771 10 P CB 0.186 31.589 31.700 -0.496 0.000 0.858 11 F N 5.039 125.013 119.950 0.040 0.000 2.518 11 F HA 0.377 4.904 4.527 -0.001 0.000 0.359 11 F C -0.189 175.725 175.800 0.189 0.000 1.118 11 F CA 0.196 58.221 58.000 0.042 0.000 1.287 11 F CB 0.007 38.998 39.000 -0.016 0.000 1.132 11 F HN 0.281 nan 8.300 nan 0.000 0.587 12 F N 3.109 122.561 119.950 -0.830 0.000 2.664 12 F HA 0.661 5.188 4.527 -0.001 0.000 0.317 12 F C -1.515 173.681 175.800 -1.007 0.000 1.108 12 F CA -1.411 56.187 58.000 -0.671 0.000 0.957 12 F CB 1.664 40.526 39.000 -0.231 0.000 1.365 12 F HN 0.470 nan 8.300 nan 0.000 0.475 13 K N 1.756 122.007 120.400 -0.248 0.000 2.651 13 K HA 0.733 5.053 4.320 -0.001 0.000 0.259 13 K C -2.237 174.397 176.600 0.057 0.000 1.017 13 K CA -0.428 55.770 56.287 -0.148 0.000 0.897 13 K CB 1.566 34.030 32.500 -0.059 0.000 1.262 13 K HN 1.287 nan 8.250 nan 0.000 0.460 14 A N 3.590 126.470 122.820 0.099 0.000 2.498 14 A HA 0.539 4.859 4.320 -0.001 0.000 0.298 14 A C -1.117 176.474 177.584 0.012 0.000 1.075 14 A CA -0.826 51.237 52.037 0.043 0.000 0.714 14 A CB 1.167 20.172 19.000 0.008 0.000 1.299 14 A HN 0.756 nan 8.150 nan 0.000 0.407 15 E N 0.006 120.188 120.200 -0.029 0.000 2.390 15 E HA 0.493 4.842 4.350 -0.001 0.000 0.261 15 E C 0.056 176.603 176.600 -0.087 0.000 1.076 15 E CA 0.236 56.600 56.400 -0.059 0.000 0.905 15 E CB 1.117 30.746 29.700 -0.119 0.000 0.984 15 E HN 0.898 nan 8.360 nan 0.000 0.427 16 A N 1.677 124.434 122.820 -0.106 0.000 2.594 16 A HA 0.535 4.855 4.320 -0.001 0.000 0.291 16 A C -1.334 176.171 177.584 -0.132 0.000 1.105 16 A CA -0.705 51.218 52.037 -0.190 0.000 0.694 16 A CB 1.614 20.366 19.000 -0.413 0.000 1.291 16 A HN 0.322 nan 8.150 nan 0.000 0.410 17 V N 1.720 121.564 119.914 -0.117 0.000 2.357 17 V HA 0.423 4.543 4.120 -0.001 0.000 0.284 17 V C -0.615 175.361 176.094 -0.196 0.000 1.018 17 V CA -0.128 62.159 62.300 -0.021 0.000 0.841 17 V CB 0.391 32.284 31.823 0.117 0.000 0.991 17 V HN 0.700 nan 8.190 nan 0.000 0.437 18 F N 2.048 122.023 119.950 0.041 0.000 2.375 18 F HA 0.423 4.949 4.527 -0.001 0.000 0.313 18 F C 1.829 177.617 175.800 -0.019 0.000 1.176 18 F CA 0.690 58.702 58.000 0.020 0.000 1.142 18 F CB 0.605 39.622 39.000 0.027 0.000 1.275 18 F HN 0.548 nan 8.300 nan 0.000 0.544 19 G N 0.132 109.060 108.800 0.214 0.000 2.442 19 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.219 19 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.219 19 G C 1.074 176.003 174.900 0.049 0.000 1.141 19 G CA 1.047 46.198 45.100 0.084 0.000 0.763 19 G HN 0.742 nan 8.290 nan 0.000 0.554 20 D N -0.298 120.144 120.400 0.070 0.000 2.363 20 D HA -0.003 4.636 4.640 -0.001 0.000 0.226 20 D C 0.797 177.092 176.300 -0.009 0.000 1.020 20 D CA 0.214 54.226 54.000 0.020 0.000 0.892 20 D CB -0.426 40.378 40.800 0.007 0.000 0.900 20 D HN 0.190 nan 8.370 nan 0.000 0.531 21 N N -1.027 117.670 118.700 -0.006 0.000 2.901 21 N HA -0.161 4.579 4.740 -0.001 0.000 0.248 21 N C -0.657 174.735 175.510 -0.197 0.000 1.044 21 N CA 1.018 54.019 53.050 -0.082 0.000 0.847 21 N CB -1.759 36.678 38.487 -0.084 0.000 1.127 21 N HN 0.568 nan 8.380 nan 0.000 0.562 22 S N -1.164 114.476 115.700 -0.100 0.000 2.745 22 S HA 0.795 5.265 4.470 -0.001 0.000 0.292 22 S C 0.037 174.627 174.600 -0.017 0.000 1.133 22 S CA -0.790 57.308 58.200 -0.169 0.000 0.998 22 S CB 1.653 64.836 63.200 -0.028 0.000 1.087 22 S HN 0.130 nan 8.310 nan 0.000 0.551 23 F N -0.188 119.838 119.950 0.126 0.000 2.432 23 F HA 0.748 5.275 4.527 -0.000 0.000 0.329 23 F C 1.171 177.111 175.800 0.232 0.000 1.076 23 F CA -0.164 57.900 58.000 0.107 0.000 1.018 23 F CB 2.178 41.167 39.000 -0.018 0.000 1.201 23 F HN 1.048 nan 8.300 nan 0.000 0.489 24 G N 1.156 110.234 108.800 0.463 0.000 2.489 24 G HA2 0.405 4.365 3.960 -0.001 0.000 0.305 24 G HA3 0.405 4.365 3.960 -0.001 0.000 0.305 24 G C -2.185 172.877 174.900 0.269 0.000 1.311 24 G CA -0.766 44.614 45.100 0.467 0.000 0.813 24 G HN 0.500 nan 8.290 nan 0.000 0.480 25 E N -1.280 119.077 120.200 0.262 0.000 2.277 25 E HA 0.661 5.011 4.350 -0.001 0.000 0.266 25 E C -1.184 175.533 176.600 0.196 0.000 0.901 25 E CA -0.739 55.751 56.400 0.149 0.000 0.782 25 E CB 2.926 32.688 29.700 0.103 0.000 1.228 25 E HN 0.273 nan 8.360 nan 0.000 0.424 26 V N 3.201 123.194 119.914 0.132 0.000 2.789 26 V HA 0.436 4.556 4.120 -0.001 0.000 0.311 26 V C -0.684 175.459 176.094 0.081 0.000 1.073 26 V CA -0.885 61.512 62.300 0.161 0.000 0.921 26 V CB 1.993 33.954 31.823 0.230 0.000 1.009 26 V HN 0.755 nan 8.190 nan 0.000 0.426 27 N N 4.336 123.008 118.700 -0.047 0.000 2.235 27 N HA 0.263 5.002 4.740 -0.001 0.000 0.293 27 N C 0.603 175.849 175.510 -0.440 0.000 1.083 27 N CA -0.792 52.056 53.050 -0.338 0.000 0.801 27 N CB 2.460 40.821 38.487 -0.210 0.000 1.559 27 N HN 0.555 nan 8.380 nan 0.000 0.472 28 L N 1.548 122.150 121.223 -1.034 0.000 2.064 28 L HA -0.204 4.136 4.340 -0.001 0.000 0.216 28 L C 1.719 178.549 176.870 -0.068 0.000 1.077 28 L CA 2.118 56.617 54.840 -0.569 0.000 0.766 28 L CB -0.803 40.788 42.059 -0.781 0.000 0.890 28 L HN 0.748 nan 8.230 nan 0.000 0.435 29 T N -0.163 114.374 114.554 -0.028 0.000 2.778 29 T HA -0.254 4.095 4.350 -0.001 0.000 0.269 29 T C 1.750 176.410 174.700 -0.066 0.000 1.050 29 T CA 1.513 63.636 62.100 0.039 0.000 1.137 29 T CB -0.111 68.828 68.868 0.119 0.000 0.860 29 T HN 0.516 nan 8.240 nan 0.000 0.468 30 Q N -0.592 119.076 119.800 -0.220 0.000 2.248 30 Q HA -0.122 4.217 4.340 -0.001 0.000 0.208 30 Q C 1.496 177.215 176.000 -0.469 0.000 0.984 30 Q CA 1.509 57.045 55.803 -0.444 0.000 0.875 30 Q CB -0.216 28.035 28.738 -0.813 0.000 0.910 30 Q HN 0.609 nan 8.270 nan 0.000 0.433 31 F N 0.213 120.174 119.950 0.017 0.000 2.717 31 F HA 0.174 4.701 4.527 -0.001 0.000 0.295 31 F C 1.180 176.991 175.800 0.019 0.000 1.117 31 F CA -0.619 57.401 58.000 0.033 0.000 1.361 31 F CB 0.261 39.290 39.000 0.050 0.000 1.112 31 F HN -0.018 nan 8.300 nan 0.000 0.594 32 I N -0.231 120.422 120.570 0.138 0.000 2.710 32 I HA 0.265 4.435 4.170 -0.001 0.000 0.286 32 I C 1.295 177.444 176.117 0.053 0.000 1.181 32 I CA 0.549 61.896 61.300 0.080 0.000 1.430 32 I CB -0.017 38.014 38.000 0.052 0.000 1.367 32 I HN 0.407 nan 8.210 nan 0.000 0.577 33 G N 4.590 113.411 108.800 0.034 0.000 2.269 33 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.277 33 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.277 33 G C 0.715 175.646 174.900 0.051 0.000 1.008 33 G CA 0.805 45.923 45.100 0.029 0.000 0.774 33 G HN 0.848 nan 8.290 nan 0.000 0.511 34 K N -0.891 119.559 120.400 0.084 0.000 2.625 34 K HA 0.171 4.490 4.320 -0.001 0.000 0.202 34 K C 1.057 177.761 176.600 0.173 0.000 1.412 34 K CA 1.339 57.696 56.287 0.117 0.000 0.989 34 K CB 0.674 33.243 32.500 0.114 0.000 1.682 34 K HN 0.672 nan 8.250 nan 0.000 0.496 35 K N -0.558 119.979 120.400 0.227 0.000 2.555 35 K HA 0.339 4.659 4.320 -0.001 0.000 0.279 35 K C -1.128 175.577 176.600 0.176 0.000 0.986 35 K CA -0.840 55.592 56.287 0.241 0.000 0.880 35 K CB 0.843 33.513 32.500 0.282 0.000 1.474 35 K HN -0.210 nan 8.250 nan 0.000 0.433 36 Y N 0.549 120.901 120.300 0.085 0.000 2.597 36 Y HA 0.208 4.758 4.550 -0.001 0.000 0.336 36 Y C 0.191 176.064 175.900 -0.045 0.000 1.216 36 Y CA -0.222 57.907 58.100 0.050 0.000 1.463 36 Y CB 1.080 39.579 38.460 0.065 0.000 1.303 36 Y HN 0.161 nan 8.280 nan 0.000 0.576 37 V N 5.266 125.214 119.914 0.057 0.000 2.495 37 V HA 0.231 4.351 4.120 -0.001 0.000 0.298 37 V C -0.494 175.604 176.094 0.007 0.000 1.031 37 V CA -1.032 61.204 62.300 -0.108 0.000 0.871 37 V CB 1.798 33.502 31.823 -0.198 0.000 0.988 37 V HN 0.546 nan 8.190 nan 0.000 0.432 38 L N 6.318 127.503 121.223 -0.062 0.000 2.283 38 L HA 0.519 4.859 4.340 -0.001 0.000 0.281 38 L C -0.854 175.973 176.870 -0.072 0.000 1.033 38 L CA -0.246 54.590 54.840 -0.008 0.000 0.848 38 L CB 1.059 43.086 42.059 -0.054 0.000 1.226 38 L HN 0.580 nan 8.230 nan 0.000 0.429 39 L N 6.553 127.742 121.223 -0.057 0.000 2.264 39 L HA 0.394 4.733 4.340 -0.001 0.000 0.289 39 L C -1.030 175.729 176.870 -0.186 0.000 1.044 39 L CA -0.686 54.007 54.840 -0.246 0.000 0.807 39 L CB 1.252 43.093 42.059 -0.364 0.000 1.192 39 L HN 0.555 nan 8.230 nan 0.000 0.425 40 Y N 2.787 122.819 120.300 -0.447 0.000 2.468 40 Y HA 0.675 5.225 4.550 -0.001 0.000 0.342 40 Y C -1.429 174.150 175.900 -0.535 0.000 1.021 40 Y CA -1.633 56.138 58.100 -0.549 0.000 1.079 40 Y CB 0.970 38.934 38.460 -0.826 0.000 1.226 40 Y HN 0.270 nan 8.280 nan 0.000 0.460 41 F N 3.104 122.854 119.950 -0.332 0.000 2.492 41 F HA 0.611 5.137 4.527 -0.001 0.000 0.327 41 F C -0.610 175.168 175.800 -0.036 0.000 1.079 41 F CA -1.064 56.770 58.000 -0.276 0.000 0.967 41 F CB 1.512 40.365 39.000 -0.245 0.000 1.169 41 F HN 0.632 nan 8.300 nan 0.000 0.472 42 Y N 0.537 120.864 120.300 0.045 0.000 2.588 42 Y HA 0.601 5.150 4.550 -0.000 0.000 0.343 42 Y C -2.769 173.165 175.900 0.055 0.000 1.065 42 Y CA -2.933 55.211 58.100 0.075 0.000 1.038 42 Y CB 0.899 39.433 38.460 0.123 0.000 1.297 42 Y HN 0.203 nan 8.280 nan 0.000 0.467 43 P HA 0.081 nan 4.420 nan 0.000 0.215 43 P C -0.655 176.610 177.300 -0.058 0.000 1.157 43 P CA 1.213 64.312 63.100 -0.001 0.000 0.856 43 P CB 0.906 32.637 31.700 0.052 0.000 0.786 44 L N -1.272 119.979 121.223 0.046 0.000 2.549 44 L HA 0.322 4.662 4.340 -0.001 0.000 0.259 44 L C -1.051 175.756 176.870 -0.105 0.000 0.934 44 L CA -1.013 53.810 54.840 -0.028 0.000 0.865 44 L CB 2.448 44.494 42.059 -0.022 0.000 1.352 44 L HN -0.264 nan 8.230 nan 0.000 0.410 45 D N 1.421 121.612 120.400 -0.349 0.000 2.344 45 D HA 0.386 5.026 4.640 -0.001 0.000 0.244 45 D C 0.369 176.104 176.300 -0.942 0.000 1.134 45 D CA 0.355 53.596 54.000 -1.265 0.000 0.930 45 D CB 0.640 40.842 40.800 -0.996 0.000 1.175 45 D HN 0.444 nan 8.370 nan 0.000 0.437 46 F N -2.125 116.957 119.950 -1.446 0.000 2.884 46 F HA -0.284 4.242 4.527 -0.001 0.000 0.294 46 F C 1.027 176.665 175.800 -0.271 0.000 0.723 46 F CA 0.612 58.259 58.000 -0.588 0.000 1.294 46 F CB -1.823 36.943 39.000 -0.390 0.000 1.551 46 F HN 0.349 nan 8.300 nan 0.000 0.363 47 T N -2.912 111.598 114.554 -0.073 0.000 2.881 47 T HA 0.520 4.869 4.350 -0.001 0.000 0.278 47 T C 0.544 175.254 174.700 0.016 0.000 0.982 47 T CA -0.418 61.724 62.100 0.071 0.000 0.989 47 T CB 1.172 70.093 68.868 0.089 0.000 1.058 47 T HN 0.024 nan 8.240 nan 0.000 0.529 48 F N -0.101 119.933 119.950 0.141 0.000 2.731 48 F HA 0.279 4.806 4.527 -0.001 0.000 0.298 48 F C 0.909 176.776 175.800 0.113 0.000 1.106 48 F CA -0.539 57.545 58.000 0.139 0.000 1.329 48 F CB 0.208 39.275 39.000 0.111 0.000 1.100 48 F HN 0.302 nan 8.300 nan 0.000 0.592 49 V N 0.506 120.564 119.914 0.240 0.000 2.506 49 V HA -0.153 3.967 4.120 -0.001 0.000 0.296 49 V C 1.332 177.510 176.094 0.141 0.000 1.004 49 V CA -0.183 62.214 62.300 0.160 0.000 1.150 49 V CB -0.598 31.303 31.823 0.130 0.000 0.911 49 V HN 0.615 nan 8.190 nan 0.000 0.476 50 C N 5.522 124.891 119.300 0.115 0.000 4.358 50 C HA -0.090 4.369 4.460 -0.001 0.000 0.287 50 C C 0.272 175.295 174.990 0.056 0.000 1.414 50 C CA 0.309 59.376 59.018 0.082 0.000 1.949 50 C CB -1.387 26.406 27.740 0.089 0.000 1.274 50 C HN 0.967 nan 8.230 nan 0.000 0.793 51 P HA -0.021 nan 4.420 nan 0.000 0.234 51 P C 1.343 178.560 177.300 -0.138 0.000 1.167 51 P CA 1.840 64.911 63.100 -0.048 0.000 0.763 51 P CB -0.296 31.347 31.700 -0.095 0.000 0.835 52 S N -0.252 115.408 115.700 -0.067 0.000 2.453 52 S HA -0.127 4.343 4.470 -0.001 0.000 0.231 52 S C 2.026 176.584 174.600 -0.070 0.000 1.005 52 S CA 0.795 58.954 58.200 -0.069 0.000 0.949 52 S CB -0.703 62.480 63.200 -0.028 0.000 0.774 52 S HN 0.056 nan 8.310 nan 0.000 0.510 53 E N 2.066 122.233 120.200 -0.055 0.000 2.110 53 E HA -0.131 4.219 4.350 -0.001 0.000 0.193 53 E C 1.777 178.307 176.600 -0.116 0.000 0.988 53 E CA 1.456 57.822 56.400 -0.055 0.000 0.804 53 E CB -0.526 29.171 29.700 -0.005 0.000 0.745 53 E HN 0.754 nan 8.360 nan 0.000 0.458 54 I N -0.446 120.031 120.570 -0.155 0.000 2.584 54 I HA -0.026 4.144 4.170 -0.001 0.000 0.255 54 I C 1.978 178.035 176.117 -0.100 0.000 1.145 54 I CA 0.763 61.973 61.300 -0.151 0.000 1.462 54 I CB -0.277 37.618 38.000 -0.174 0.000 1.102 54 I HN 0.264 nan 8.210 nan 0.000 0.433 55 I N 1.678 122.155 120.570 -0.154 0.000 2.353 55 I HA -0.093 4.077 4.170 -0.001 0.000 0.248 55 I C 2.285 178.367 176.117 -0.059 0.000 1.119 55 I CA 1.967 63.192 61.300 -0.124 0.000 1.417 55 I CB -1.254 36.647 38.000 -0.165 0.000 1.078 55 I HN 0.310 nan 8.210 nan 0.000 0.421 56 A N 1.671 124.457 122.820 -0.058 0.000 1.933 56 A HA -0.130 4.190 4.320 -0.001 0.000 0.218 56 A C 2.358 179.938 177.584 -0.007 0.000 1.175 56 A CA 1.606 53.622 52.037 -0.035 0.000 0.628 56 A CB -0.861 18.114 19.000 -0.041 0.000 0.814 56 A HN 0.565 nan 8.150 nan 0.000 0.444 57 L N -1.118 120.095 121.223 -0.017 0.000 2.156 57 L HA -0.144 4.196 4.340 -0.001 0.000 0.208 57 L C 2.244 179.167 176.870 0.088 0.000 1.095 57 L CA 1.555 56.403 54.840 0.012 0.000 0.770 57 L CB -0.369 41.562 42.059 -0.213 0.000 0.914 57 L HN 0.386 nan 8.230 nan 0.000 0.439 58 D N -0.070 120.404 120.400 0.124 0.000 2.123 58 D HA -0.198 4.441 4.640 -0.001 0.000 0.200 58 D C 2.111 178.476 176.300 0.107 0.000 0.976 58 D CA 0.818 54.933 54.000 0.193 0.000 0.831 58 D CB 0.201 41.092 40.800 0.151 0.000 0.974 58 D HN -0.132 nan 8.370 nan 0.000 0.469 59 K N 0.050 120.480 120.400 0.050 0.000 2.228 59 K HA -0.050 4.269 4.320 -0.001 0.000 0.205 59 K C 1.192 177.808 176.600 0.027 0.000 1.045 59 K CA 1.307 57.608 56.287 0.023 0.000 0.931 59 K CB -0.244 32.253 32.500 -0.005 0.000 0.727 59 K HN 0.136 nan 8.250 nan 0.000 0.458 60 A N -0.071 122.779 122.820 0.049 0.000 2.460 60 A HA 0.162 4.481 4.320 -0.001 0.000 0.258 60 A C 1.472 179.094 177.584 0.064 0.000 1.300 60 A CA -0.252 51.786 52.037 0.002 0.000 0.913 60 A CB -0.367 18.595 19.000 -0.064 0.000 1.031 60 A HN 0.299 nan 8.150 nan 0.000 0.512 61 L N -0.799 120.517 121.223 0.155 0.000 2.083 61 L HA -0.162 4.178 4.340 -0.001 0.000 0.209 61 L C 1.682 178.615 176.870 0.106 0.000 1.083 61 L CA 1.679 56.643 54.840 0.205 0.000 0.752 61 L CB -0.278 41.876 42.059 0.158 0.000 0.899 61 L HN 0.389 nan 8.230 nan 0.000 0.433 62 D N 0.128 120.587 120.400 0.099 0.000 2.104 62 D HA -0.185 4.455 4.640 -0.001 0.000 0.194 62 D C 2.161 178.473 176.300 0.020 0.000 0.994 62 D CA 1.478 55.545 54.000 0.111 0.000 0.830 62 D CB 0.091 40.935 40.800 0.073 0.000 0.959 62 D HN 0.396 nan 8.370 nan 0.000 0.452 63 A N 0.056 122.810 122.820 -0.111 0.000 1.986 63 A HA -0.194 4.126 4.320 -0.001 0.000 0.220 63 A C 2.119 179.532 177.584 -0.286 0.000 1.171 63 A CA 1.169 53.059 52.037 -0.245 0.000 0.640 63 A CB -1.013 17.743 19.000 -0.406 0.000 0.811 63 A HN 0.218 nan 8.150 nan 0.000 0.451 64 F N -1.120 118.760 119.950 -0.117 0.000 2.163 64 F HA -0.079 4.447 4.527 -0.001 0.000 0.297 64 F C 2.376 178.094 175.800 -0.135 0.000 1.094 64 F CA 1.642 59.544 58.000 -0.163 0.000 1.290 64 F CB -0.495 38.363 39.000 -0.237 0.000 1.017 64 F HN 0.314 nan 8.300 nan 0.000 0.483 65 H N -0.417 118.755 119.070 0.170 0.000 2.389 65 H HA -0.124 4.432 4.556 -0.001 0.000 0.299 65 H C 1.980 177.352 175.328 0.072 0.000 1.081 65 H CA 1.500 57.618 56.048 0.116 0.000 1.345 65 H CB -0.137 29.684 29.762 0.098 0.000 1.393 65 H HN 0.278 nan 8.280 nan 0.000 0.520 66 E N 0.449 120.733 120.200 0.140 0.000 2.118 66 E HA -0.159 4.191 4.350 -0.001 0.000 0.195 66 E C 1.780 178.402 176.600 0.038 0.000 0.992 66 E CA 0.802 57.242 56.400 0.066 0.000 0.804 66 E CB 0.186 29.895 29.700 0.014 0.000 0.741 66 E HN 0.361 nan 8.360 nan 0.000 0.458 67 R N 0.501 121.009 120.500 0.013 0.000 2.299 67 R HA 0.037 4.377 4.340 -0.001 0.000 0.197 67 R C 0.465 176.770 176.300 0.008 0.000 0.971 67 R CA 0.185 56.267 56.100 -0.030 0.000 1.030 67 R CB -0.877 29.373 30.300 -0.083 0.000 0.932 67 R HN 0.303 nan 8.270 nan 0.000 0.477 68 N N 0.287 119.048 118.700 0.102 0.000 2.816 68 N HA -0.165 4.574 4.740 -0.001 0.000 0.247 68 N C -0.992 174.639 175.510 0.200 0.000 1.100 68 N CA 0.527 53.679 53.050 0.170 0.000 0.687 68 N CB -0.637 37.956 38.487 0.176 0.000 1.003 68 N HN 0.110 nan 8.380 nan 0.000 0.554 69 V N 0.598 120.609 119.914 0.162 0.000 2.448 69 V HA 0.566 4.686 4.120 -0.001 0.000 0.295 69 V C -0.004 176.107 176.094 0.028 0.000 1.025 69 V CA -0.600 61.782 62.300 0.137 0.000 0.859 69 V CB 1.803 33.722 31.823 0.160 0.000 0.988 69 V HN 0.304 nan 8.190 nan 0.000 0.431 70 E N 5.236 125.409 120.200 -0.046 0.000 2.316 70 E HA 0.345 4.695 4.350 -0.001 0.000 0.275 70 E C -0.928 175.513 176.600 -0.266 0.000 1.029 70 E CA -0.084 56.230 56.400 -0.143 0.000 0.871 70 E CB 1.185 30.686 29.700 -0.330 0.000 1.022 70 E HN 0.867 nan 8.360 nan 0.000 0.418 71 L N 6.458 127.502 121.223 -0.298 0.000 2.272 71 L HA 0.417 4.756 4.340 -0.001 0.000 0.289 71 L C -1.180 175.548 176.870 -0.237 0.000 1.032 71 L CA -0.737 53.851 54.840 -0.421 0.000 0.810 71 L CB 0.413 42.047 42.059 -0.707 0.000 1.205 71 L HN 0.614 nan 8.230 nan 0.000 0.422 72 L N 4.731 125.815 121.223 -0.231 0.000 2.381 72 L HA 0.566 4.906 4.340 -0.001 0.000 0.274 72 L C 0.365 176.958 176.870 -0.463 0.000 0.988 72 L CA -0.534 54.167 54.840 -0.230 0.000 0.824 72 L CB 1.868 43.767 42.059 -0.267 0.000 1.263 72 L HN 0.576 nan 8.230 nan 0.000 0.410 73 G N 0.673 109.163 108.800 -0.515 0.000 2.477 73 G HA2 0.548 4.507 3.960 -0.001 0.000 0.304 73 G HA3 0.548 4.507 3.960 -0.001 0.000 0.304 73 G C -1.267 173.163 174.900 -0.784 0.000 1.175 73 G CA -0.389 43.981 45.100 -1.218 0.000 0.907 73 G HN 0.683 nan 8.290 nan 0.000 0.509 74 C N 1.115 119.919 119.300 -0.827 0.000 2.947 74 C HA 0.747 5.207 4.460 -0.001 0.000 0.401 74 C C -0.065 174.469 174.990 -0.759 0.000 1.019 74 C CA -0.177 58.396 59.018 -0.743 0.000 1.230 74 C CB 0.137 27.215 27.740 -1.104 0.000 1.644 74 C HN 1.218 nan 8.230 nan 0.000 0.523 75 S N 3.472 118.837 115.700 -0.558 0.000 2.745 75 S HA 0.642 5.111 4.470 -0.001 0.000 0.306 75 S C 0.295 174.750 174.600 -0.242 0.000 1.137 75 S CA -0.357 57.505 58.200 -0.562 0.000 0.900 75 S CB 1.400 64.047 63.200 -0.923 0.000 1.176 75 S HN 1.069 nan 8.310 nan 0.000 0.520 76 V N 1.491 121.287 119.914 -0.197 0.000 3.380 76 V HA 0.058 4.178 4.120 -0.001 0.000 0.268 76 V C 0.245 176.250 176.094 -0.149 0.000 1.168 76 V CA 0.974 63.197 62.300 -0.130 0.000 1.156 76 V CB -1.014 30.757 31.823 -0.086 0.000 0.785 76 V HN 0.716 nan 8.190 nan 0.000 0.487 77 D N 0.739 121.026 120.400 -0.189 0.000 2.368 77 D HA 0.135 4.775 4.640 -0.001 0.000 0.240 77 D C 0.641 176.714 176.300 -0.378 0.000 1.169 77 D CA 0.386 54.242 54.000 -0.241 0.000 0.906 77 D CB 1.153 41.823 40.800 -0.216 0.000 1.187 77 D HN 0.419 nan 8.370 nan 0.000 0.435 78 S N 0.235 115.781 115.700 -0.257 0.000 2.589 78 S HA 0.001 4.470 4.470 -0.001 0.000 0.265 78 S C 1.260 175.642 174.600 -0.363 0.000 1.342 78 S CA -0.422 57.640 58.200 -0.230 0.000 1.005 78 S CB 1.097 64.272 63.200 -0.041 0.000 0.909 78 S HN 0.540 nan 8.310 nan 0.000 0.555 79 K N 0.239 120.459 120.400 -0.301 0.000 2.103 79 K HA -0.202 4.117 4.320 -0.001 0.000 0.207 79 K C 1.485 178.037 176.600 -0.080 0.000 1.048 79 K CA 1.719 57.852 56.287 -0.257 0.000 0.930 79 K CB -0.757 31.423 32.500 -0.533 0.000 0.716 79 K HN 0.707 nan 8.250 nan 0.000 0.444 80 Y N 2.314 122.595 120.300 -0.031 0.000 2.224 80 Y HA -0.138 4.411 4.550 -0.001 0.000 0.289 80 Y C 2.660 178.663 175.900 0.173 0.000 1.146 80 Y CA 1.699 59.884 58.100 0.141 0.000 1.182 80 Y CB -0.364 38.134 38.460 0.063 0.000 0.983 80 Y HN 0.126 nan 8.280 nan 0.000 0.524 81 T N -1.501 113.190 114.554 0.230 0.000 2.812 81 T HA -0.142 4.207 4.350 -0.001 0.000 0.264 81 T C 1.434 176.331 174.700 0.330 0.000 1.042 81 T CA 1.409 63.665 62.100 0.260 0.000 1.140 81 T CB -0.303 68.639 68.868 0.124 0.000 0.870 81 T HN 0.341 nan 8.240 nan 0.000 0.445 82 H N 0.972 120.154 119.070 0.188 0.000 2.319 82 H HA -0.035 4.520 4.556 -0.001 0.000 0.297 82 H C 2.207 177.654 175.328 0.199 0.000 1.097 82 H CA 1.048 57.209 56.048 0.187 0.000 1.285 82 H CB -0.913 28.921 29.762 0.120 0.000 1.368 82 H HN 0.153 nan 8.280 nan 0.000 0.495 83 L N 0.724 122.152 121.223 0.342 0.000 1.989 83 L HA -0.102 4.237 4.340 -0.001 0.000 0.211 83 L C 2.497 179.514 176.870 0.245 0.000 1.071 83 L CA 2.018 57.000 54.840 0.237 0.000 0.749 83 L CB -1.140 41.055 42.059 0.225 0.000 0.890 83 L HN 0.232 nan 8.230 nan 0.000 0.431 84 A N -1.541 121.484 122.820 0.342 0.000 1.940 84 A HA -0.287 4.033 4.320 -0.001 0.000 0.219 84 A C 2.143 179.999 177.584 0.453 0.000 1.176 84 A CA 1.819 54.102 52.037 0.409 0.000 0.631 84 A CB -1.438 17.866 19.000 0.507 0.000 0.814 84 A HN 0.730 nan 8.150 nan 0.000 0.446 85 W N 0.798 122.114 121.300 0.026 0.000 2.402 85 W HA -0.036 4.623 4.660 -0.001 0.000 0.286 85 W C 1.958 178.343 176.519 -0.223 0.000 1.221 85 W CA 1.427 58.494 57.345 -0.464 0.000 1.257 85 W CB -0.155 28.890 29.460 -0.692 0.000 1.120 85 W HN 0.317 nan 8.180 nan 0.000 0.551 86 K N -0.475 119.924 120.400 -0.000 0.000 2.228 86 K HA -0.122 4.197 4.320 -0.001 0.000 0.202 86 K C 1.739 178.312 176.600 -0.046 0.000 1.051 86 K CA 0.994 57.215 56.287 -0.110 0.000 0.960 86 K CB -0.135 32.322 32.500 -0.071 0.000 0.743 86 K HN -0.177 nan 8.250 nan 0.000 0.458 87 K N 0.613 121.044 120.400 0.050 0.000 2.487 87 K HA 0.043 4.363 4.320 -0.001 0.000 0.192 87 K C -0.319 176.334 176.600 0.089 0.000 1.027 87 K CA 0.443 56.771 56.287 0.067 0.000 1.054 87 K CB 0.523 33.087 32.500 0.106 0.000 0.824 87 K HN -0.087 nan 8.250 nan 0.000 0.510 88 T N 3.566 118.181 114.554 0.102 0.000 2.767 88 T HA 0.258 4.608 4.350 -0.001 0.000 0.288 88 T C -2.654 172.072 174.700 0.043 0.000 0.963 88 T CA -1.766 60.418 62.100 0.141 0.000 1.019 88 T CB 1.358 70.411 68.868 0.309 0.000 0.923 88 T HN 0.008 nan 8.240 nan 0.000 0.468 89 P HA 0.063 nan 4.420 nan 0.000 0.265 89 P C 1.034 178.341 177.300 0.011 0.000 1.187 89 P CA -0.065 63.050 63.100 0.025 0.000 0.766 89 P CB 0.645 32.373 31.700 0.048 0.000 0.820 90 L N 2.150 123.357 121.223 -0.027 0.000 2.137 90 L HA -0.286 4.054 4.340 -0.001 0.000 0.213 90 L C 2.411 179.294 176.870 0.023 0.000 1.085 90 L CA 2.270 57.086 54.840 -0.041 0.000 0.760 90 L CB -1.102 40.932 42.059 -0.042 0.000 0.893 90 L HN 0.408 nan 8.230 nan 0.000 0.434 91 A N -0.897 121.957 122.820 0.056 0.000 2.067 91 A HA -0.057 4.263 4.320 -0.001 0.000 0.217 91 A C 2.087 179.775 177.584 0.174 0.000 1.156 91 A CA 0.842 52.937 52.037 0.096 0.000 0.683 91 A CB -0.062 18.980 19.000 0.071 0.000 0.808 91 A HN 0.214 nan 8.150 nan 0.000 0.455 92 K N -1.096 119.415 120.400 0.184 0.000 2.404 92 K HA 0.207 4.526 4.320 -0.001 0.000 0.194 92 K C 0.922 177.724 176.600 0.336 0.000 1.023 92 K CA 0.718 57.178 56.287 0.288 0.000 1.094 92 K CB 0.417 33.056 32.500 0.231 0.000 0.841 92 K HN 0.680 nan 8.250 nan 0.000 0.523 93 G N 1.075 109.979 108.800 0.174 0.000 2.163 93 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.213 93 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.213 93 G C 0.522 175.353 174.900 -0.115 0.000 0.991 93 G CA -0.201 44.848 45.100 -0.085 0.000 0.653 93 G HN 0.490 nan 8.290 nan 0.000 0.518 94 G N -0.086 108.657 108.800 -0.095 0.000 2.653 94 G HA2 0.570 4.530 3.960 -0.001 0.000 0.265 94 G HA3 0.570 4.530 3.960 -0.001 0.000 0.265 94 G C 1.181 175.685 174.900 -0.659 0.000 1.237 94 G CA -0.011 44.858 45.100 -0.385 0.000 0.946 94 G HN 1.225 nan 8.290 nan 0.000 0.522 95 I N -2.793 117.238 120.570 -0.898 0.000 4.082 95 I HA 0.505 4.674 4.170 -0.001 0.000 0.337 95 I C 1.013 176.866 176.117 -0.441 0.000 1.352 95 I CA 0.221 61.055 61.300 -0.776 0.000 1.097 95 I CB -0.229 37.091 38.000 -1.133 0.000 1.048 95 I HN 0.980 nan 8.210 nan 0.000 0.393 96 G N 2.559 111.166 108.800 -0.322 0.000 2.804 96 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.230 96 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.230 96 G C -0.332 174.459 174.900 -0.182 0.000 1.386 96 G CA -0.018 44.965 45.100 -0.195 0.000 0.875 96 G HN 0.437 nan 8.290 nan 0.000 0.557 97 N N 1.238 119.864 118.700 -0.122 0.000 3.210 97 N HA 0.141 4.881 4.740 -0.001 0.000 0.314 97 N C 1.207 176.650 175.510 -0.112 0.000 1.291 97 N CA 0.762 53.752 53.050 -0.101 0.000 1.202 97 N CB -0.692 37.758 38.487 -0.061 0.000 1.475 97 N HN 0.819 nan 8.380 nan 0.000 0.554 98 I N -2.103 118.363 120.570 -0.174 0.000 2.993 98 I HA -0.123 4.047 4.170 -0.001 0.000 0.301 98 I C 0.799 176.828 176.117 -0.147 0.000 1.229 98 I CA 0.309 61.490 61.300 -0.197 0.000 1.435 98 I CB 0.748 38.523 38.000 -0.374 0.000 1.328 98 I HN -0.042 nan 8.210 nan 0.000 0.584 99 K N 3.579 123.941 120.400 -0.065 0.000 2.323 99 K HA 0.079 4.399 4.320 -0.001 0.000 0.197 99 K C 0.607 177.250 176.600 0.071 0.000 1.043 99 K CA 0.217 56.518 56.287 0.024 0.000 0.997 99 K CB -0.212 32.341 32.500 0.089 0.000 0.807 99 K HN 0.787 nan 8.250 nan 0.000 0.497 100 H N 0.054 119.143 119.070 0.031 0.000 2.546 100 H HA 0.215 4.771 4.556 -0.001 0.000 0.365 100 H C -0.594 174.729 175.328 -0.007 0.000 1.220 100 H CA -0.189 55.873 56.048 0.024 0.000 1.386 100 H CB 0.596 30.345 29.762 -0.022 0.000 1.510 100 H HN -0.263 nan 8.280 nan 0.000 0.591 101 T N 2.460 117.093 114.554 0.131 0.000 2.889 101 T HA 0.351 4.701 4.350 -0.001 0.000 0.291 101 T C 0.382 175.024 174.700 -0.098 0.000 0.995 101 T CA -0.603 61.468 62.100 -0.048 0.000 1.092 101 T CB 0.472 69.296 68.868 -0.073 0.000 0.954 101 T HN 0.349 nan 8.240 nan 0.000 0.506 102 L N 3.604 124.702 121.223 -0.208 0.000 2.325 102 L HA 0.486 4.825 4.340 -0.001 0.000 0.281 102 L C -0.382 176.381 176.870 -0.178 0.000 1.004 102 L CA -0.769 53.915 54.840 -0.260 0.000 0.823 102 L CB 1.149 42.944 42.059 -0.440 0.000 1.236 102 L HN 0.383 nan 8.230 nan 0.000 0.415 103 L N 2.078 123.172 121.223 -0.215 0.000 2.350 103 L HA 0.359 4.699 4.340 -0.001 0.000 0.275 103 L C 0.567 177.434 176.870 -0.006 0.000 1.099 103 L CA -0.124 54.619 54.840 -0.160 0.000 0.808 103 L CB 1.566 43.442 42.059 -0.306 0.000 1.149 103 L HN 0.546 nan 8.230 nan 0.000 0.442 104 S N 0.763 116.446 115.700 -0.029 0.000 2.422 104 S HA 0.141 4.611 4.470 -0.001 0.000 0.308 104 S C -0.202 174.323 174.600 -0.124 0.000 1.097 104 S CA -0.686 57.455 58.200 -0.099 0.000 1.099 104 S CB 0.645 63.732 63.200 -0.188 0.000 0.976 104 S HN 0.603 nan 8.310 nan 0.000 0.471 105 D N 4.948 125.269 120.400 -0.132 0.000 3.168 105 D HA 0.155 4.795 4.640 -0.001 0.000 0.255 105 D C 1.076 177.328 176.300 -0.079 0.000 1.314 105 D CA -0.416 53.523 54.000 -0.101 0.000 0.900 105 D CB -0.257 40.490 40.800 -0.089 0.000 1.072 105 D HN 0.551 nan 8.370 nan 0.000 0.487 106 I N 0.639 121.159 120.570 -0.085 0.000 2.361 106 I HA -0.191 3.979 4.170 -0.001 0.000 0.251 106 I C 2.105 178.195 176.117 -0.045 0.000 1.133 106 I CA 1.684 62.939 61.300 -0.075 0.000 1.413 106 I CB -0.241 37.713 38.000 -0.077 0.000 1.073 106 I HN 0.293 nan 8.210 nan 0.000 0.424 107 T N -3.434 111.102 114.554 -0.029 0.000 3.100 107 T HA 0.078 4.428 4.350 -0.001 0.000 0.253 107 T C 1.180 175.876 174.700 -0.007 0.000 1.118 107 T CA 0.418 62.510 62.100 -0.013 0.000 1.058 107 T CB -0.235 68.634 68.868 0.001 0.000 0.953 107 T HN 0.444 nan 8.240 nan 0.000 0.515 108 K N -0.292 120.102 120.400 -0.011 0.000 3.500 108 K HA -0.205 4.115 4.320 -0.001 0.000 0.313 108 K C 1.467 178.079 176.600 0.021 0.000 1.338 108 K CA 0.654 56.941 56.287 -0.001 0.000 0.963 108 K CB -2.082 30.414 32.500 -0.007 0.000 1.267 108 K HN 0.326 nan 8.250 nan 0.000 0.448 109 S N 0.553 116.271 115.700 0.029 0.000 2.353 109 S HA -0.156 4.314 4.470 -0.001 0.000 0.222 109 S C 1.733 176.389 174.600 0.093 0.000 1.035 109 S CA 1.670 59.904 58.200 0.057 0.000 1.025 109 S CB 0.006 63.243 63.200 0.062 0.000 0.902 109 S HN 0.284 nan 8.310 nan 0.000 0.440 110 I N 1.663 122.289 120.570 0.093 0.000 2.099 110 I HA -0.115 4.054 4.170 -0.001 0.000 0.239 110 I C 2.451 178.698 176.117 0.217 0.000 1.066 110 I CA 1.339 62.731 61.300 0.155 0.000 1.324 110 I CB -2.022 35.969 38.000 -0.016 0.000 1.037 110 I HN 0.200 nan 8.210 nan 0.000 0.401 111 S N 0.999 116.786 115.700 0.145 0.000 2.365 111 S HA -0.228 4.241 4.470 -0.001 0.000 0.225 111 S C 1.929 176.511 174.600 -0.030 0.000 1.039 111 S CA 1.498 59.672 58.200 -0.043 0.000 1.033 111 S CB -0.352 62.826 63.200 -0.037 0.000 0.887 111 S HN 0.460 nan 8.310 nan 0.000 0.447 112 K N 0.976 121.389 120.400 0.021 0.000 2.009 112 K HA -0.131 4.189 4.320 -0.001 0.000 0.210 112 K C 1.775 178.399 176.600 0.040 0.000 1.049 112 K CA 1.595 57.895 56.287 0.021 0.000 0.929 112 K CB -0.352 32.162 32.500 0.023 0.000 0.714 112 K HN 0.249 nan 8.250 nan 0.000 0.440 113 D N -0.087 120.357 120.400 0.072 0.000 2.182 113 D HA -0.160 4.480 4.640 -0.001 0.000 0.201 113 D C 1.354 177.600 176.300 -0.090 0.000 0.986 113 D CA 1.329 55.343 54.000 0.023 0.000 0.847 113 D CB -0.135 40.701 40.800 0.060 0.000 0.942 113 D HN 0.273 nan 8.370 nan 0.000 0.467 114 Y N 0.277 120.524 120.300 -0.088 0.000 2.461 114 Y HA 0.124 4.674 4.550 -0.001 0.000 0.277 114 Y C 0.236 176.171 175.900 0.057 0.000 1.182 114 Y CA -0.156 57.887 58.100 -0.095 0.000 1.276 114 Y CB -0.674 37.646 38.460 -0.233 0.000 1.087 114 Y HN -0.053 nan 8.280 nan 0.000 0.519 115 N N -0.858 117.902 118.700 0.100 0.000 2.735 115 N HA -0.174 4.566 4.740 -0.001 0.000 0.248 115 N C 0.196 175.695 175.510 -0.017 0.000 1.083 115 N CA 0.474 53.555 53.050 0.050 0.000 0.703 115 N CB -1.339 37.192 38.487 0.073 0.000 1.005 115 N HN 0.270 nan 8.380 nan 0.000 0.550 116 V N -3.525 116.315 119.914 -0.124 0.000 3.346 116 V HA 0.316 4.435 4.120 -0.001 0.000 0.309 116 V C 0.580 176.605 176.094 -0.115 0.000 1.457 116 V CA -0.279 61.906 62.300 -0.191 0.000 1.069 116 V CB 0.627 32.166 31.823 -0.473 0.000 0.944 116 V HN 0.256 nan 8.190 nan 0.000 0.449 117 L N 2.124 123.312 121.223 -0.058 0.000 2.313 117 L HA 0.473 4.812 4.340 -0.001 0.000 0.282 117 L C -0.698 176.218 176.870 0.076 0.000 1.092 117 L CA -0.215 54.627 54.840 0.002 0.000 0.831 117 L CB 1.330 43.379 42.059 -0.017 0.000 1.159 117 L HN 0.433 nan 8.230 nan 0.000 0.442 118 F N 4.828 124.752 119.950 -0.043 0.000 2.410 118 F HA 0.204 4.731 4.527 -0.000 0.000 0.349 118 F C 0.864 176.652 175.800 -0.020 0.000 1.117 118 F CA -0.214 57.770 58.000 -0.027 0.000 1.104 118 F CB 0.474 39.463 39.000 -0.018 0.000 1.122 118 F HN 0.613 nan 8.300 nan 0.000 0.483 119 D N 4.243 124.290 120.400 -0.588 0.000 2.811 119 D HA -0.272 4.368 4.640 -0.001 0.000 0.231 119 D C -0.041 176.164 176.300 -0.158 0.000 1.157 119 D CA 1.664 55.421 54.000 -0.405 0.000 0.716 119 D CB -0.938 39.630 40.800 -0.386 0.000 1.077 119 D HN 0.782 nan 8.370 nan 0.000 0.428 120 D N -2.307 118.028 120.400 -0.107 0.000 2.811 120 D HA -0.211 4.429 4.640 -0.001 0.000 0.231 120 D C 0.749 177.033 176.300 -0.027 0.000 1.157 120 D CA 1.396 55.364 54.000 -0.054 0.000 0.716 120 D CB -1.082 39.685 40.800 -0.056 0.000 1.077 120 D HN 0.407 nan 8.370 nan 0.000 0.428 121 S N -1.741 113.958 115.700 -0.001 0.000 3.393 121 S HA 0.300 4.769 4.470 -0.001 0.000 0.209 121 S C 0.621 175.237 174.600 0.027 0.000 0.897 121 S CA 0.502 58.714 58.200 0.021 0.000 0.825 121 S CB 1.387 64.618 63.200 0.050 0.000 0.898 121 S HN 0.265 nan 8.310 nan 0.000 0.615 122 V N 1.136 121.088 119.914 0.064 0.000 3.078 122 V HA 0.861 4.981 4.120 -0.001 0.000 0.311 122 V C -0.315 175.815 176.094 0.061 0.000 1.138 122 V CA -0.994 61.331 62.300 0.041 0.000 1.007 122 V CB 1.660 33.506 31.823 0.039 0.000 1.045 122 V HN 0.481 nan 8.190 nan 0.000 0.432 123 S N 2.822 118.533 115.700 0.018 0.000 2.614 123 S HA 0.674 5.143 4.470 -0.001 0.000 0.265 123 S C 0.031 174.643 174.600 0.019 0.000 1.303 123 S CA -0.667 57.537 58.200 0.006 0.000 1.000 123 S CB 0.676 63.879 63.200 0.004 0.000 0.935 123 S HN 0.795 nan 8.310 nan 0.000 0.551 124 L N 0.540 121.762 121.223 -0.002 0.000 2.490 124 L HA 0.450 4.790 4.340 -0.001 0.000 0.245 124 L C 0.960 177.850 176.870 0.033 0.000 1.185 124 L CA -0.967 53.868 54.840 -0.008 0.000 0.813 124 L CB 0.264 42.310 42.059 -0.021 0.000 1.233 124 L HN 0.625 nan 8.230 nan 0.000 0.489 125 R N 0.538 121.075 120.500 0.062 0.000 2.267 125 R HA 0.610 4.949 4.340 -0.001 0.000 0.319 125 R C -0.739 175.621 176.300 0.100 0.000 1.067 125 R CA -0.090 56.077 56.100 0.111 0.000 0.936 125 R CB 0.961 31.352 30.300 0.151 0.000 1.006 125 R HN 0.685 nan 8.270 nan 0.000 0.452 126 A N 3.176 126.018 122.820 0.038 0.000 2.587 126 A HA 0.731 5.050 4.320 -0.001 0.000 0.293 126 A C -1.618 175.894 177.584 -0.120 0.000 1.087 126 A CA -0.687 51.399 52.037 0.083 0.000 0.692 126 A CB 1.166 20.202 19.000 0.060 0.000 1.291 126 A HN 0.520 nan 8.150 nan 0.000 0.407 127 F N 0.360 120.433 119.950 0.204 0.000 2.529 127 F HA 0.603 5.129 4.527 -0.001 0.000 0.320 127 F C -0.233 175.686 175.800 0.198 0.000 1.118 127 F CA -0.667 57.461 58.000 0.214 0.000 0.915 127 F CB 2.592 41.712 39.000 0.200 0.000 1.161 127 F HN 0.292 nan 8.300 nan 0.000 0.445 128 V N 4.681 124.801 119.914 0.343 0.000 2.443 128 V HA 0.411 4.531 4.120 -0.001 0.000 0.293 128 V C -0.967 175.307 176.094 0.300 0.000 1.021 128 V CA -0.685 61.806 62.300 0.318 0.000 0.848 128 V CB 1.851 33.869 31.823 0.325 0.000 0.998 128 V HN 0.556 nan 8.190 nan 0.000 0.424 129 L N 6.849 128.279 121.223 0.344 0.000 2.272 129 L HA 0.664 5.004 4.340 -0.001 0.000 0.289 129 L C -0.608 176.428 176.870 0.276 0.000 1.032 129 L CA 0.278 55.304 54.840 0.309 0.000 0.810 129 L CB 0.971 43.230 42.059 0.332 0.000 1.205 129 L HN 0.556 nan 8.230 nan 0.000 0.422 130 I N 4.380 125.086 120.570 0.227 0.000 2.406 130 I HA 0.275 4.445 4.170 -0.001 0.000 0.290 130 I C -0.088 176.059 176.117 0.048 0.000 0.999 130 I CA -0.824 60.572 61.300 0.161 0.000 1.124 130 I CB 1.489 39.578 38.000 0.149 0.000 1.289 130 I HN 0.556 nan 8.210 nan 0.000 0.441 131 D N 4.505 124.870 120.400 -0.059 0.000 2.429 131 D HA -0.025 4.614 4.640 -0.001 0.000 0.233 131 D C 1.108 177.130 176.300 -0.464 0.000 1.202 131 D CA 0.599 54.371 54.000 -0.381 0.000 0.879 131 D CB 0.793 41.507 40.800 -0.144 0.000 1.212 131 D HN 0.467 nan 8.370 nan 0.000 0.465 132 M N 1.307 120.471 119.600 -0.726 0.000 2.435 132 M HA -0.191 4.288 4.480 -0.001 0.000 0.262 132 M C 0.506 176.732 176.300 -0.124 0.000 1.065 132 M CA 1.279 56.389 55.300 -0.316 0.000 1.076 132 M CB -0.235 32.223 32.600 -0.236 0.000 1.403 132 M HN 0.300 nan 8.290 nan 0.000 0.454 133 N N -0.667 117.968 118.700 -0.109 0.000 2.214 133 N HA 0.208 4.947 4.740 -0.001 0.000 0.214 133 N C 0.569 176.078 175.510 -0.001 0.000 1.132 133 N CA 0.424 53.455 53.050 -0.032 0.000 0.856 133 N CB 0.812 39.289 38.487 -0.017 0.000 1.020 133 N HN 0.351 nan 8.380 nan 0.000 0.509 134 G N 0.880 109.679 108.800 -0.002 0.000 2.176 134 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.252 134 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.252 134 G C -0.242 174.698 174.900 0.067 0.000 1.024 134 G CA -0.116 45.014 45.100 0.050 0.000 0.755 134 G HN 0.292 nan 8.290 nan 0.000 0.507 135 I N 0.622 121.225 120.570 0.055 0.000 2.339 135 I HA 0.340 4.509 4.170 -0.001 0.000 0.290 135 I C 0.817 177.009 176.117 0.124 0.000 0.994 135 I CA -0.988 60.362 61.300 0.085 0.000 1.191 135 I CB 1.931 39.970 38.000 0.066 0.000 1.343 135 I HN -0.062 nan 8.210 nan 0.000 0.458 136 V N 7.605 127.626 119.914 0.178 0.000 2.458 136 V HA -0.015 4.105 4.120 -0.001 0.000 0.287 136 V C 0.973 177.188 176.094 0.202 0.000 1.009 136 V CA 0.164 62.608 62.300 0.239 0.000 1.091 136 V CB 0.488 32.532 31.823 0.369 0.000 0.960 136 V HN 0.751 nan 8.190 nan 0.000 0.476 137 Q N 2.630 122.559 119.800 0.215 0.000 2.350 137 Q HA 0.187 4.527 4.340 -0.001 0.000 0.225 137 Q C 0.471 176.616 176.000 0.243 0.000 0.878 137 Q CA 0.458 56.378 55.803 0.194 0.000 0.935 137 Q CB 0.714 29.569 28.738 0.194 0.000 1.099 137 Q HN 0.891 nan 8.270 nan 0.000 0.527 138 H N -0.670 118.488 119.070 0.146 0.000 3.029 138 H HA 0.442 4.998 4.556 -0.001 0.000 0.358 138 H C -1.964 173.469 175.328 0.176 0.000 1.129 138 H CA -0.738 55.389 56.048 0.131 0.000 1.230 138 H CB 1.737 31.572 29.762 0.122 0.000 1.827 138 H HN 0.046 nan 8.280 nan 0.000 0.530 139 L N 5.971 126.953 121.223 -0.402 0.000 2.438 139 L HA 0.531 4.870 4.340 -0.001 0.000 0.270 139 L C -2.063 174.601 176.870 -0.344 0.000 0.972 139 L CA -0.542 54.169 54.840 -0.214 0.000 0.831 139 L CB 1.676 43.710 42.059 -0.043 0.000 1.273 139 L HN 0.611 nan 8.230 nan 0.000 0.405 140 L N 5.738 126.888 121.223 -0.122 0.000 2.381 140 L HA 0.862 5.202 4.340 -0.001 0.000 0.274 140 L C -1.549 175.396 176.870 0.125 0.000 0.988 140 L CA -0.541 54.308 54.840 0.014 0.000 0.824 140 L CB 2.025 44.162 42.059 0.129 0.000 1.263 140 L HN 0.494 nan 8.230 nan 0.000 0.410 141 V N 3.958 123.920 119.914 0.080 0.000 2.531 141 V HA 0.543 4.662 4.120 -0.001 0.000 0.301 141 V C -0.695 175.443 176.094 0.073 0.000 1.034 141 V CA -0.766 61.580 62.300 0.077 0.000 0.865 141 V CB 1.718 33.560 31.823 0.032 0.000 0.995 141 V HN 0.700 nan 8.190 nan 0.000 0.424 142 N N 2.805 121.558 118.700 0.088 0.000 2.372 142 N HA 0.290 5.030 4.740 -0.001 0.000 0.291 142 N C 0.628 176.149 175.510 0.017 0.000 1.024 142 N CA -0.466 52.622 53.050 0.063 0.000 0.873 142 N CB 2.079 40.625 38.487 0.098 0.000 1.206 142 N HN 0.717 nan 8.380 nan 0.000 0.486 143 N N 1.753 120.443 118.700 -0.015 0.000 2.416 143 N HA 0.107 4.847 4.740 -0.001 0.000 0.177 143 N C -0.297 175.167 175.510 -0.078 0.000 1.036 143 N CA 0.887 53.889 53.050 -0.081 0.000 0.901 143 N CB 0.323 38.753 38.487 -0.094 0.000 0.976 143 N HN 0.484 nan 8.380 nan 0.000 0.444 144 L N -0.580 120.628 121.223 -0.024 0.000 2.303 144 L HA 0.636 4.976 4.340 -0.001 0.000 0.266 144 L C -0.174 176.711 176.870 0.026 0.000 1.011 144 L CA -1.433 53.401 54.840 -0.010 0.000 0.818 144 L CB 1.632 43.689 42.059 -0.003 0.000 1.326 144 L HN -0.148 nan 8.230 nan 0.000 0.435 145 A N 2.010 124.850 122.820 0.034 0.000 2.922 145 A HA 0.350 4.669 4.320 -0.001 0.000 0.298 145 A C 0.683 178.299 177.584 0.053 0.000 1.588 145 A CA -0.252 51.820 52.037 0.058 0.000 1.288 145 A CB -0.785 18.254 19.000 0.064 0.000 1.130 145 A HN 0.747 nan 8.150 nan 0.000 0.557 146 I N -0.656 119.948 120.570 0.056 0.000 4.139 146 I HA 0.497 4.666 4.170 -0.001 0.000 0.335 146 I C 0.738 176.882 176.117 0.045 0.000 1.327 146 I CA 0.264 61.590 61.300 0.043 0.000 1.112 146 I CB -0.304 37.716 38.000 0.034 0.000 1.058 146 I HN 0.666 nan 8.210 nan 0.000 0.396 147 G N 2.324 111.166 108.800 0.070 0.000 2.855 147 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.352 147 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.352 147 G C -0.554 174.372 174.900 0.043 0.000 1.415 147 G CA -0.264 44.878 45.100 0.070 0.000 0.871 147 G HN 0.686 nan 8.290 nan 0.000 0.543 148 R N -0.285 120.216 120.500 0.002 0.000 2.523 148 R HA 0.463 4.802 4.340 -0.001 0.000 0.278 148 R C 0.023 176.251 176.300 -0.119 0.000 1.150 148 R CA -0.249 55.793 56.100 -0.096 0.000 0.987 148 R CB 1.150 31.301 30.300 -0.249 0.000 1.232 148 R HN 0.823 nan 8.270 nan 0.000 0.424 149 S N 1.729 117.367 115.700 -0.104 0.000 2.558 149 S HA -0.046 4.424 4.470 -0.001 0.000 0.288 149 S C 1.714 176.243 174.600 -0.118 0.000 1.318 149 S CA -0.043 58.100 58.200 -0.094 0.000 1.056 149 S CB 1.329 64.481 63.200 -0.081 0.000 0.853 149 S HN 0.571 nan 8.310 nan 0.000 0.505 150 V N 0.211 120.069 119.914 -0.094 0.000 2.913 150 V HA -0.124 3.995 4.120 -0.001 0.000 0.260 150 V C 1.278 177.289 176.094 -0.139 0.000 1.098 150 V CA 1.702 63.945 62.300 -0.096 0.000 1.121 150 V CB -0.442 31.333 31.823 -0.080 0.000 0.714 150 V HN 0.726 nan 8.190 nan 0.000 0.487 151 D N 0.749 121.076 120.400 -0.123 0.000 2.137 151 D HA -0.097 4.542 4.640 -0.001 0.000 0.202 151 D C 2.220 178.448 176.300 -0.120 0.000 0.970 151 D CA 1.694 55.620 54.000 -0.122 0.000 0.837 151 D CB -0.046 40.696 40.800 -0.097 0.000 0.981 151 D HN 0.686 nan 8.370 nan 0.000 0.475 152 E N 0.604 120.734 120.200 -0.116 0.000 2.118 152 E HA -0.151 4.199 4.350 -0.001 0.000 0.195 152 E C 2.299 178.813 176.600 -0.144 0.000 0.992 152 E CA 0.630 56.959 56.400 -0.119 0.000 0.804 152 E CB -0.028 29.603 29.700 -0.114 0.000 0.741 152 E HN 0.322 nan 8.360 nan 0.000 0.458 153 I N 0.501 120.976 120.570 -0.158 0.000 2.202 153 I HA -0.235 3.935 4.170 -0.001 0.000 0.242 153 I C 2.076 178.128 176.117 -0.108 0.000 1.091 153 I CA 0.543 61.760 61.300 -0.138 0.000 1.368 153 I CB -0.075 37.873 38.000 -0.086 0.000 1.058 153 I HN 0.103 nan 8.210 nan 0.000 0.410 154 L N 0.545 121.678 121.223 -0.150 0.000 2.083 154 L HA -0.174 4.165 4.340 -0.001 0.000 0.209 154 L C 2.540 179.327 176.870 -0.139 0.000 1.083 154 L CA 1.581 56.310 54.840 -0.184 0.000 0.752 154 L CB -1.238 40.673 42.059 -0.247 0.000 0.899 154 L HN 0.211 nan 8.230 nan 0.000 0.433 155 R N -0.197 120.227 120.500 -0.127 0.000 2.094 155 R HA -0.209 4.131 4.340 -0.001 0.000 0.239 155 R C 2.188 178.423 176.300 -0.109 0.000 1.137 155 R CA 1.757 57.792 56.100 -0.108 0.000 0.943 155 R CB -0.170 30.070 30.300 -0.100 0.000 0.850 155 R HN 0.226 nan 8.270 nan 0.000 0.433 156 I N 0.918 121.403 120.570 -0.143 0.000 2.179 156 I HA -0.288 3.881 4.170 -0.001 0.000 0.242 156 I C 2.525 178.563 176.117 -0.133 0.000 1.088 156 I CA 1.415 62.603 61.300 -0.187 0.000 1.357 156 I CB -0.849 36.926 38.000 -0.375 0.000 1.051 156 I HN 0.279 nan 8.210 nan 0.000 0.409 157 I N 0.733 121.236 120.570 -0.111 0.000 2.226 157 I HA -0.312 3.857 4.170 -0.001 0.000 0.245 157 I C 2.242 178.305 176.117 -0.089 0.000 1.100 157 I CA 1.405 62.653 61.300 -0.087 0.000 1.374 157 I CB -0.409 37.550 38.000 -0.068 0.000 1.057 157 I HN 0.205 nan 8.210 nan 0.000 0.413 158 D N 0.910 121.264 120.400 -0.076 0.000 2.097 158 D HA -0.141 4.499 4.640 -0.001 0.000 0.195 158 D C 2.295 178.613 176.300 0.029 0.000 0.989 158 D CA 1.610 55.590 54.000 -0.034 0.000 0.827 158 D CB -0.190 40.585 40.800 -0.042 0.000 0.966 158 D HN 0.337 nan 8.370 nan 0.000 0.456 159 A N 0.670 123.491 122.820 0.002 0.000 1.940 159 A HA -0.168 4.152 4.320 -0.001 0.000 0.219 159 A C 2.373 180.029 177.584 0.119 0.000 1.176 159 A CA 1.053 53.115 52.037 0.041 0.000 0.631 159 A CB -0.689 18.303 19.000 -0.012 0.000 0.814 159 A HN 0.221 nan 8.150 nan 0.000 0.446 160 I N -1.174 119.438 120.570 0.070 0.000 2.406 160 I HA -0.227 3.943 4.170 -0.001 0.000 0.249 160 I C 2.721 178.936 176.117 0.163 0.000 1.122 160 I CA 1.132 62.501 61.300 0.115 0.000 1.431 160 I CB -0.215 37.842 38.000 0.095 0.000 1.087 160 I HN 0.403 nan 8.210 nan 0.000 0.424 161 Q N -0.623 119.225 119.800 0.080 0.000 2.172 161 Q HA -0.239 4.101 4.340 -0.001 0.000 0.200 161 Q C 1.967 178.046 176.000 0.132 0.000 0.964 161 Q CA 1.347 57.187 55.803 0.061 0.000 0.855 161 Q CB -0.097 28.576 28.738 -0.107 0.000 0.918 161 Q HN 0.562 nan 8.270 nan 0.000 0.444 162 H N -0.553 118.583 119.070 0.109 0.000 2.256 162 H HA -0.180 4.376 4.556 -0.001 0.000 0.299 162 H C 1.936 177.395 175.328 0.219 0.000 1.071 162 H CA 2.202 58.368 56.048 0.197 0.000 1.280 162 H CB -0.124 29.748 29.762 0.184 0.000 1.370 162 H HN 0.306 nan 8.280 nan 0.000 0.490 163 H N -0.201 119.057 119.070 0.313 0.000 2.460 163 H HA -0.122 4.434 4.556 -0.001 0.000 0.297 163 H C 2.072 177.466 175.328 0.110 0.000 1.103 163 H CA 1.730 57.911 56.048 0.221 0.000 1.292 163 H CB 0.134 29.998 29.762 0.170 0.000 1.376 163 H HN 0.545 nan 8.280 nan 0.000 0.531 164 E N -0.517 119.815 120.200 0.219 0.000 2.216 164 E HA -0.097 4.252 4.350 -0.001 0.000 0.192 164 E C 1.916 178.495 176.600 -0.034 0.000 0.988 164 E CA 0.505 56.982 56.400 0.129 0.000 0.834 164 E CB 0.235 30.035 29.700 0.167 0.000 0.772 164 E HN 0.401 nan 8.360 nan 0.000 0.479 165 K N -0.459 119.827 120.400 -0.190 0.000 2.063 165 K HA -0.012 4.308 4.320 -0.001 0.000 0.204 165 K C 0.531 176.839 176.600 -0.487 0.000 1.039 165 K CA 0.664 56.674 56.287 -0.461 0.000 0.957 165 K CB 0.233 32.215 32.500 -0.864 0.000 0.764 165 K HN 0.076 nan 8.250 nan 0.000 0.447 166 Y N 0.657 120.838 120.300 -0.198 0.000 2.718 166 Y HA 0.273 4.823 4.550 -0.001 0.000 0.322 166 Y C 0.667 176.457 175.900 -0.182 0.000 1.122 166 Y CA -0.505 57.484 58.100 -0.183 0.000 1.348 166 Y CB 0.184 38.497 38.460 -0.245 0.000 1.174 166 Y HN 0.091 nan 8.280 nan 0.000 0.523 167 G N 1.730 110.444 108.800 -0.143 0.000 2.173 167 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.268 167 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.268 167 G C 0.184 174.845 174.900 -0.399 0.000 0.522 167 G CA 0.460 45.346 45.100 -0.356 0.000 1.020 167 G HN 0.347 nan 8.290 nan 0.000 0.416 168 D N 0.000 120.088 120.400 -0.520 0.000 6.856 168 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 168 D CA 0.000 53.909 54.000 -0.152 0.000 0.868 168 D CB 0.000 40.808 40.800 0.013 0.000 0.688 168 D HN 0.000 nan 8.370 nan 0.000 0.683