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 1q6w_1_I DATA FIRST_RESID 11 DATA SEQUENCE NPIYFESIQI GEKIEGLPRT VTETDIWTFA YLTADFFPLH TDVEFAKKTI DATA SEQUENCE FGKPIAQGXL VLSIALGXVD QVILSNYDVS SVIAFFGIKD VRFLRPVFIG DATA SEQUENCE DTIAASAEVV EKQDFDEKSG VVTYKLEVKN QRGELVLTAL YSALIRKTP 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 11 N HA 0.000 nan 4.740 nan 0.000 0.220 11 N C 0.000 175.590 175.510 0.133 0.000 1.280 11 N CA 0.000 53.111 53.050 0.102 0.000 0.885 11 N CB 0.000 38.523 38.487 0.059 0.000 1.341 12 P HA 0.266 nan 4.420 nan 0.000 0.272 12 P C -0.641 176.526 177.300 -0.222 0.000 1.223 12 P CA 0.127 63.153 63.100 -0.123 0.000 0.784 12 P CB 0.719 32.261 31.700 -0.265 0.000 0.923 13 I N -0.191 120.168 120.570 -0.353 0.000 2.378 13 I HA 0.455 4.625 4.170 -0.000 0.000 0.291 13 I C -0.514 175.371 176.117 -0.385 0.000 0.992 13 I CA -1.184 59.919 61.300 -0.330 0.000 1.154 13 I CB 0.825 38.539 38.000 -0.475 0.000 1.315 13 I HN 0.176 nan 8.210 nan 0.000 0.448 14 Y N 3.644 123.933 120.300 -0.019 0.000 2.519 14 Y HA 0.332 4.882 4.550 -0.000 0.000 0.324 14 Y C 0.951 176.890 175.900 0.065 0.000 1.214 14 Y CA -0.542 57.582 58.100 0.039 0.000 1.260 14 Y CB 0.586 39.076 38.460 0.051 0.000 1.311 14 Y HN 0.588 nan 8.280 nan 0.000 0.505 15 F N 1.885 121.912 119.950 0.128 0.000 2.087 15 F HA -0.292 4.235 4.527 -0.000 0.000 0.299 15 F C 2.171 177.984 175.800 0.022 0.000 1.100 15 F CA 2.277 60.302 58.000 0.040 0.000 1.226 15 F CB -0.089 38.934 39.000 0.038 0.000 0.983 15 F HN 0.648 nan 8.300 nan 0.000 0.479 16 E N -0.844 119.361 120.200 0.009 0.000 2.268 16 E HA -0.126 4.224 4.350 -0.000 0.000 0.195 16 E C 2.157 178.687 176.600 -0.117 0.000 0.995 16 E CA 1.217 57.544 56.400 -0.122 0.000 0.836 16 E CB -0.951 28.744 29.700 -0.008 0.000 0.763 16 E HN 0.392 nan 8.360 nan 0.000 0.491 17 S N 0.774 116.448 115.700 -0.044 0.000 2.414 17 S HA 0.023 4.493 4.470 -0.000 0.000 0.227 17 S C 1.080 175.612 174.600 -0.113 0.000 1.022 17 S CA 0.161 58.333 58.200 -0.047 0.000 0.958 17 S CB 0.009 63.209 63.200 -0.000 0.000 0.797 17 S HN 0.172 nan 8.310 nan 0.000 0.493 18 I N 3.792 124.262 120.570 -0.168 0.000 2.517 18 I HA 0.129 4.299 4.170 -0.000 0.000 0.285 18 I C 0.352 176.330 176.117 -0.231 0.000 1.106 18 I CA 0.204 61.388 61.300 -0.192 0.000 1.402 18 I CB -0.439 37.441 38.000 -0.200 0.000 1.399 18 I HN 0.381 nan 8.210 nan 0.000 0.535 19 Q N 6.215 125.914 119.800 -0.169 0.000 2.340 19 Q HA 0.618 4.958 4.340 -0.000 0.000 0.268 19 Q C -0.600 175.313 176.000 -0.146 0.000 1.031 19 Q CA -0.923 54.784 55.803 -0.160 0.000 0.804 19 Q CB 2.333 31.004 28.738 -0.111 0.000 1.286 19 Q HN 0.442 nan 8.270 nan 0.000 0.448 20 I N 2.183 122.660 120.570 -0.155 0.000 2.826 20 I HA -0.036 4.134 4.170 -0.000 0.000 0.295 20 I C 1.175 177.234 176.117 -0.097 0.000 1.213 20 I CA 2.007 63.224 61.300 -0.139 0.000 1.436 20 I CB 0.028 37.954 38.000 -0.124 0.000 1.348 20 I HN 1.174 nan 8.210 nan 0.000 0.570 21 G N 4.209 112.957 108.800 -0.087 0.000 2.278 21 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.210 21 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.210 21 G C 0.116 174.996 174.900 -0.033 0.000 1.000 21 G CA -0.529 44.540 45.100 -0.053 0.000 0.635 21 G HN 0.630 nan 8.290 nan 0.000 0.495 22 E N 1.135 121.313 120.200 -0.037 0.000 2.414 22 E HA 0.403 4.753 4.350 -0.000 0.000 0.263 22 E C 0.092 176.707 176.600 0.025 0.000 1.000 22 E CA 0.413 56.811 56.400 -0.003 0.000 0.914 22 E CB 0.945 30.645 29.700 -0.002 0.000 0.948 22 E HN 0.388 nan 8.360 nan 0.000 0.444 23 K N 3.358 123.782 120.400 0.041 0.000 2.371 23 K HA 0.438 4.758 4.320 -0.000 0.000 0.251 23 K C -1.180 175.462 176.600 0.070 0.000 0.934 23 K CA -0.613 55.709 56.287 0.058 0.000 0.798 23 K CB 1.059 33.583 32.500 0.039 0.000 1.204 23 K HN 0.417 nan 8.250 nan 0.000 0.427 24 I N 2.735 123.355 120.570 0.083 0.000 2.378 24 I HA 0.219 4.389 4.170 -0.000 0.000 0.291 24 I C -0.620 175.528 176.117 0.051 0.000 0.992 24 I CA -0.805 60.538 61.300 0.071 0.000 1.154 24 I CB 1.897 39.943 38.000 0.077 0.000 1.315 24 I HN 0.581 nan 8.210 nan 0.000 0.448 25 E N 4.259 124.481 120.200 0.037 0.000 2.081 25 E HA 0.460 4.810 4.350 -0.000 0.000 0.276 25 E C 0.015 176.624 176.600 0.016 0.000 0.950 25 E CA -0.251 56.164 56.400 0.025 0.000 0.776 25 E CB 1.467 31.179 29.700 0.021 0.000 1.094 25 E HN 0.682 nan 8.360 nan 0.000 0.402 26 G N 3.332 112.138 108.800 0.011 0.000 2.507 26 G HA2 0.238 4.198 3.960 -0.000 0.000 0.271 26 G HA3 0.238 4.198 3.960 -0.000 0.000 0.271 26 G C -0.630 174.270 174.900 -0.001 0.000 1.189 26 G CA -0.657 44.444 45.100 0.001 0.000 0.859 26 G HN 0.527 nan 8.290 nan 0.000 0.542 27 L N 2.095 123.315 121.223 -0.005 0.000 2.313 27 L HA 0.358 4.698 4.340 -0.000 0.000 0.282 27 L C -1.832 175.035 176.870 -0.004 0.000 1.092 27 L CA -1.135 53.702 54.840 -0.004 0.000 0.831 27 L CB 0.861 42.915 42.059 -0.007 0.000 1.159 27 L HN 0.243 nan 8.230 nan 0.000 0.442 28 P HA 0.296 nan 4.420 nan 0.000 0.269 28 P C -1.319 175.980 177.300 -0.001 0.000 1.209 28 P CA -0.068 63.032 63.100 0.000 0.000 0.776 28 P CB 0.492 32.195 31.700 0.004 0.000 0.876 29 R N -0.797 119.702 120.500 -0.002 0.000 2.643 29 R HA 0.565 4.905 4.340 -0.000 0.000 0.269 29 R C -1.336 174.964 176.300 0.000 0.000 1.037 29 R CA -0.820 55.279 56.100 -0.001 0.000 0.894 29 R CB 0.317 30.614 30.300 -0.005 0.000 1.238 29 R HN 0.152 nan 8.270 nan 0.000 0.459 30 T N 2.158 116.715 114.554 0.005 0.000 2.737 30 T HA 0.092 4.442 4.350 -0.000 0.000 0.296 30 T C 0.216 174.920 174.700 0.007 0.000 0.922 30 T CA -0.450 61.657 62.100 0.011 0.000 1.079 30 T CB 1.089 69.966 68.868 0.016 0.000 0.892 30 T HN 0.420 nan 8.240 nan 0.000 0.514 31 V N 4.742 124.659 119.914 0.004 0.000 2.585 31 V HA 0.393 4.513 4.120 -0.000 0.000 0.296 31 V C 0.493 176.597 176.094 0.017 0.000 1.035 31 V CA 0.615 62.912 62.300 -0.005 0.000 1.084 31 V CB 1.194 33.002 31.823 -0.026 0.000 0.953 31 V HN 1.000 nan 8.190 nan 0.000 0.483 32 T N 3.479 118.045 114.554 0.020 0.000 2.888 32 T HA 0.305 4.655 4.350 -0.000 0.000 0.288 32 T C 0.850 175.591 174.700 0.068 0.000 1.063 32 T CA 0.194 62.316 62.100 0.038 0.000 1.010 32 T CB 1.749 70.632 68.868 0.026 0.000 1.214 32 T HN 0.920 nan 8.240 nan 0.000 0.533 33 E N 0.322 120.564 120.200 0.071 0.000 2.058 33 E HA -0.149 4.201 4.350 -0.000 0.000 0.194 33 E C 1.598 178.295 176.600 0.162 0.000 0.997 33 E CA 2.008 58.480 56.400 0.119 0.000 0.801 33 E CB -0.318 29.353 29.700 -0.049 0.000 0.746 33 E HN 0.755 nan 8.360 nan 0.000 0.450 34 T N 1.390 115.981 114.554 0.061 0.000 2.699 34 T HA -0.174 4.176 4.350 -0.000 0.000 0.268 34 T C 1.297 176.050 174.700 0.088 0.000 1.036 34 T CA 1.503 63.643 62.100 0.068 0.000 1.147 34 T CB -0.360 68.530 68.868 0.038 0.000 0.862 34 T HN 0.226 nan 8.240 nan 0.000 0.446 35 D N 0.912 121.351 120.400 0.066 0.000 2.092 35 D HA -0.071 4.569 4.640 -0.000 0.000 0.193 35 D C 2.227 178.544 176.300 0.028 0.000 0.994 35 D CA 0.835 54.857 54.000 0.036 0.000 0.828 35 D CB -0.273 40.529 40.800 0.004 0.000 0.963 35 D HN 0.245 nan 8.370 nan 0.000 0.450 36 I N 0.155 120.755 120.570 0.051 0.000 2.127 36 I HA -0.264 3.906 4.170 -0.000 0.000 0.241 36 I C 2.639 178.663 176.117 -0.154 0.000 1.075 36 I CA 1.082 62.363 61.300 -0.033 0.000 1.334 36 I CB -1.263 36.782 38.000 0.074 0.000 1.040 36 I HN 0.258 nan 8.210 nan 0.000 0.405 37 W N 1.559 122.696 121.300 -0.271 0.000 2.358 37 W HA -0.193 4.467 4.660 -0.000 0.000 0.303 37 W C 2.709 178.769 176.519 -0.766 0.000 1.208 37 W CA 1.671 58.692 57.345 -0.539 0.000 1.274 37 W CB -0.646 28.523 29.460 -0.485 0.000 1.138 37 W HN 0.204 nan 8.180 nan 0.000 0.515 38 T N 0.572 114.991 114.554 -0.226 0.000 2.684 38 T HA -0.257 4.093 4.350 -0.000 0.000 0.267 38 T C 1.434 176.085 174.700 -0.082 0.000 1.036 38 T CA 1.629 63.669 62.100 -0.100 0.000 1.148 38 T CB -0.761 68.137 68.868 0.050 0.000 0.863 38 T HN 0.009 nan 8.240 nan 0.000 0.436 39 F N 1.905 121.722 119.950 -0.221 0.000 2.134 39 F HA 0.028 4.555 4.527 -0.000 0.000 0.299 39 F C 2.424 178.042 175.800 -0.303 0.000 1.097 39 F CA 0.859 58.724 58.000 -0.224 0.000 1.264 39 F CB -0.584 38.264 39.000 -0.255 0.000 1.001 39 F HN 0.135 nan 8.300 nan 0.000 0.479 40 A N -0.493 122.066 122.820 -0.436 0.000 1.902 40 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 40 A C 2.024 179.342 177.584 -0.444 0.000 1.181 40 A CA 1.646 53.237 52.037 -0.744 0.000 0.623 40 A CB -1.349 16.758 19.000 -1.488 0.000 0.818 40 A HN 0.467 nan 8.150 nan 0.000 0.443 41 Y N -0.728 119.419 120.300 -0.255 0.000 2.089 41 Y HA -0.161 4.389 4.550 -0.000 0.000 0.282 41 Y C 2.290 178.141 175.900 -0.082 0.000 1.139 41 Y CA 0.902 59.000 58.100 -0.003 0.000 1.123 41 Y CB -1.379 37.123 38.460 0.069 0.000 0.980 41 Y HN 0.297 nan 8.280 nan 0.000 0.493 42 L N 0.153 121.384 121.223 0.013 0.000 2.043 42 L HA -0.205 4.135 4.340 -0.000 0.000 0.212 42 L C 2.187 178.934 176.870 -0.205 0.000 1.075 42 L CA 2.730 57.502 54.840 -0.114 0.000 0.752 42 L CB -1.117 40.822 42.059 -0.201 0.000 0.891 42 L HN 0.446 nan 8.230 nan 0.000 0.432 43 T N -3.566 110.780 114.554 -0.346 0.000 3.086 43 T HA 0.412 4.762 4.350 -0.000 0.000 0.250 43 T C 1.113 175.728 174.700 -0.143 0.000 1.074 43 T CA 0.261 62.172 62.100 -0.315 0.000 0.988 43 T CB -0.333 68.221 68.868 -0.523 0.000 0.988 43 T HN 0.699 nan 8.240 nan 0.000 0.530 44 A N 1.208 124.002 122.820 -0.043 0.000 2.748 44 A HA -0.172 4.148 4.320 -0.000 0.000 0.297 44 A C 0.242 177.895 177.584 0.115 0.000 1.508 44 A CA 1.054 53.152 52.037 0.102 0.000 0.799 44 A CB -2.311 16.724 19.000 0.059 0.000 1.011 44 A HN 0.708 nan 8.150 nan 0.000 0.500 45 D N -1.145 119.256 120.400 0.001 0.000 2.461 45 D HA 0.570 5.210 4.640 -0.000 0.000 0.240 45 D C -0.667 175.584 176.300 -0.081 0.000 1.094 45 D CA -0.520 53.485 54.000 0.007 0.000 0.868 45 D CB 0.000 40.765 40.800 -0.059 0.000 1.062 45 D HN 0.126 nan 8.370 nan 0.000 0.530 46 F N 4.095 124.028 119.950 -0.029 0.000 2.611 46 F HA 0.289 4.816 4.527 -0.000 0.000 0.321 46 F C 0.109 175.875 175.800 -0.057 0.000 1.208 46 F CA -0.884 57.071 58.000 -0.075 0.000 1.249 46 F CB -0.108 38.837 39.000 -0.093 0.000 1.514 46 F HN 0.268 nan 8.300 nan 0.000 0.561 47 F N 5.407 125.317 119.950 -0.065 0.000 2.541 47 F HA 0.172 4.699 4.527 -0.000 0.000 0.378 47 F C -0.997 174.632 175.800 -0.285 0.000 1.068 47 F CA -2.511 55.401 58.000 -0.147 0.000 1.199 47 F CB 0.689 39.638 39.000 -0.085 0.000 1.091 47 F HN 0.132 nan 8.300 nan 0.000 0.555 48 P HA -0.279 nan 4.420 nan 0.000 0.218 48 P C 1.986 178.878 177.300 -0.680 0.000 1.146 48 P CA 1.460 64.012 63.100 -0.913 0.000 0.820 48 P CB 0.120 30.849 31.700 -1.618 0.000 0.778 49 L N -1.231 119.572 121.223 -0.701 0.000 2.201 49 L HA -0.141 4.199 4.340 -0.000 0.000 0.212 49 L C 2.411 179.139 176.870 -0.236 0.000 1.105 49 L CA 1.576 56.295 54.840 -0.202 0.000 0.775 49 L CB -0.484 41.526 42.059 -0.082 0.000 0.913 49 L HN 0.107 nan 8.230 nan 0.000 0.440 50 H N -2.063 116.983 119.070 -0.040 0.000 2.516 50 H HA 0.112 4.668 4.556 -0.000 0.000 0.284 50 H C 1.501 176.702 175.328 -0.212 0.000 0.999 50 H CA 1.422 57.392 56.048 -0.130 0.000 1.303 50 H CB 0.184 29.815 29.762 -0.219 0.000 1.452 50 H HN 0.360 nan 8.280 nan 0.000 0.530 51 T N -1.844 112.636 114.554 -0.124 0.000 3.231 51 T HA 0.108 4.458 4.350 -0.000 0.000 0.292 51 T C -0.044 174.769 174.700 0.188 0.000 1.001 51 T CA -0.427 61.602 62.100 -0.118 0.000 0.920 51 T CB 0.440 69.079 68.868 -0.382 0.000 1.140 51 T HN -0.024 nan 8.240 nan 0.000 0.525 52 D N 1.118 121.590 120.400 0.121 0.000 2.420 52 D HA 0.301 4.941 4.640 -0.000 0.000 0.255 52 D C 1.227 177.647 176.300 0.200 0.000 1.185 52 D CA -0.468 53.620 54.000 0.147 0.000 0.904 52 D CB 1.820 42.644 40.800 0.040 0.000 1.102 52 D HN -0.067 nan 8.370 nan 0.000 0.534 53 V N 3.575 123.615 119.914 0.209 0.000 2.324 53 V HA -0.252 3.868 4.120 -0.000 0.000 0.250 53 V C 2.151 178.340 176.094 0.158 0.000 1.060 53 V CA 1.718 64.126 62.300 0.180 0.000 1.042 53 V CB -0.224 31.686 31.823 0.146 0.000 0.650 53 V HN 0.466 nan 8.190 nan 0.000 0.450 54 E N -0.650 119.638 120.200 0.147 0.000 2.072 54 E HA -0.181 4.169 4.350 -0.000 0.000 0.191 54 E C 1.818 178.503 176.600 0.140 0.000 0.985 54 E CA 1.243 57.715 56.400 0.120 0.000 0.801 54 E CB -0.415 29.345 29.700 0.100 0.000 0.750 54 E HN 0.613 nan 8.360 nan 0.000 0.452 55 F N 0.681 120.641 119.950 0.017 0.000 2.113 55 F HA -0.120 4.407 4.527 -0.000 0.000 0.297 55 F C 2.040 177.849 175.800 0.015 0.000 1.103 55 F CA 1.496 59.492 58.000 -0.007 0.000 1.248 55 F CB -0.572 38.394 39.000 -0.056 0.000 0.999 55 F HN 0.037 nan 8.300 nan 0.000 0.475 56 A N 0.477 123.515 122.820 0.364 0.000 1.948 56 A HA -0.260 4.060 4.320 -0.000 0.000 0.220 56 A C 2.237 179.903 177.584 0.138 0.000 1.177 56 A CA 2.032 54.235 52.037 0.277 0.000 0.636 56 A CB -0.792 18.362 19.000 0.256 0.000 0.815 56 A HN 0.503 nan 8.150 nan 0.000 0.449 57 K N -0.198 120.255 120.400 0.088 0.000 2.103 57 K HA -0.160 4.160 4.320 -0.000 0.000 0.207 57 K C 1.470 178.064 176.600 -0.010 0.000 1.048 57 K CA 1.729 58.043 56.287 0.045 0.000 0.930 57 K CB -0.164 32.355 32.500 0.033 0.000 0.716 57 K HN 0.478 nan 8.250 nan 0.000 0.444 58 K N 0.890 121.237 120.400 -0.089 0.000 2.505 58 K HA -0.007 4.313 4.320 -0.000 0.000 0.192 58 K C 0.730 177.235 176.600 -0.158 0.000 1.025 58 K CA 0.404 56.604 56.287 -0.145 0.000 1.086 58 K CB 0.288 32.652 32.500 -0.227 0.000 0.840 58 K HN 0.256 nan 8.250 nan 0.000 0.514 59 T N -2.442 112.059 114.554 -0.088 0.000 2.897 59 T HA 0.249 4.599 4.350 -0.000 0.000 0.278 59 T C 1.118 175.806 174.700 -0.019 0.000 0.981 59 T CA -0.889 61.197 62.100 -0.024 0.000 0.973 59 T CB 1.219 70.187 68.868 0.167 0.000 1.092 59 T HN 0.058 nan 8.240 nan 0.000 0.543 60 I N -0.435 120.058 120.570 -0.128 0.000 2.916 60 I HA 0.035 4.205 4.170 -0.000 0.000 0.267 60 I C 0.787 176.722 176.117 -0.304 0.000 1.263 60 I CA 1.012 62.147 61.300 -0.275 0.000 1.471 60 I CB -0.201 37.536 38.000 -0.439 0.000 1.089 60 I HN 0.653 nan 8.210 nan 0.000 0.468 61 F N 0.151 120.170 119.950 0.114 0.000 2.656 61 F HA 0.289 4.816 4.527 -0.000 0.000 0.291 61 F C 2.104 178.024 175.800 0.200 0.000 1.122 61 F CA 0.726 58.853 58.000 0.212 0.000 1.427 61 F CB -0.201 38.944 39.000 0.241 0.000 1.125 61 F HN 0.178 nan 8.300 nan 0.000 0.583 62 G N -0.046 108.918 108.800 0.274 0.000 2.779 62 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.230 62 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.230 62 G C 0.706 175.718 174.900 0.187 0.000 1.243 62 G CA 0.499 45.697 45.100 0.165 0.000 0.769 62 G HN 0.193 nan 8.290 nan 0.000 0.516 63 K N 1.452 122.017 120.400 0.274 0.000 2.258 63 K HA 0.577 4.897 4.320 -0.000 0.000 0.236 63 K C -2.538 174.268 176.600 0.342 0.000 1.008 63 K CA -1.825 54.617 56.287 0.257 0.000 0.869 63 K CB 1.944 34.553 32.500 0.183 0.000 1.171 63 K HN 0.230 nan 8.250 nan 0.000 0.447 64 P HA 0.335 nan 4.420 nan 0.000 0.277 64 P C -0.356 177.056 177.300 0.187 0.000 1.240 64 P CA -0.376 62.854 63.100 0.218 0.000 0.798 64 P CB 0.662 32.499 31.700 0.229 0.000 0.979 65 I N -2.011 118.569 120.570 0.018 0.000 3.002 65 I HA 0.801 4.971 4.170 -0.000 0.000 0.310 65 I C -0.393 175.708 176.117 -0.027 0.000 1.087 65 I CA -1.742 59.465 61.300 -0.154 0.000 1.017 65 I CB 2.095 39.752 38.000 -0.572 0.000 1.226 65 I HN 0.240 nan 8.210 nan 0.000 0.443 66 A N 2.588 125.306 122.820 -0.170 0.000 2.366 66 A HA 0.394 4.714 4.320 -0.000 0.000 0.249 66 A C -0.153 177.175 177.584 -0.426 0.000 1.084 66 A CA -0.168 51.717 52.037 -0.253 0.000 0.794 66 A CB 0.086 18.941 19.000 -0.241 0.000 1.034 66 A HN 0.762 nan 8.150 nan 0.000 0.491 67 Q N 0.466 119.827 119.800 -0.732 0.000 2.327 67 Q HA 0.454 4.794 4.340 -0.000 0.000 0.254 67 Q C 0.941 176.555 176.000 -0.644 0.000 0.952 67 Q CA 0.700 55.963 55.803 -0.899 0.000 0.884 67 Q CB 0.705 28.882 28.738 -0.936 0.000 1.224 67 Q HN 0.926 nan 8.270 nan 0.000 0.422 71 V N 1.186 120.900 119.914 -0.334 0.000 2.343 71 V HA -0.221 3.899 4.120 -0.000 0.000 0.247 71 V C 2.372 178.409 176.094 -0.096 0.000 1.051 71 V CA 2.129 64.330 62.300 -0.166 0.000 1.036 71 V CB -0.778 30.984 31.823 -0.101 0.000 0.654 71 V HN 0.482 nan 8.190 nan 0.000 0.451 72 L N 0.210 121.397 121.223 -0.061 0.000 2.017 72 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 72 L C 2.530 179.363 176.870 -0.061 0.000 1.073 72 L CA 2.163 56.989 54.840 -0.022 0.000 0.745 72 L CB -0.821 41.265 42.059 0.045 0.000 0.894 72 L HN 0.278 nan 8.230 nan 0.000 0.432 73 S N -0.293 115.358 115.700 -0.081 0.000 2.356 73 S HA -0.137 4.333 4.470 -0.000 0.000 0.223 73 S C 2.000 176.562 174.600 -0.063 0.000 1.032 73 S CA 1.770 59.941 58.200 -0.050 0.000 1.005 73 S CB -0.430 62.765 63.200 -0.008 0.000 0.867 73 S HN 0.473 nan 8.310 nan 0.000 0.449 74 I N 1.575 122.094 120.570 -0.085 0.000 2.286 74 I HA -0.219 3.951 4.170 -0.000 0.000 0.248 74 I C 2.664 178.742 176.117 -0.064 0.000 1.115 74 I CA 0.973 62.232 61.300 -0.067 0.000 1.392 74 I CB -0.560 37.395 38.000 -0.075 0.000 1.065 74 I HN 0.265 nan 8.210 nan 0.000 0.418 75 A N 1.365 124.144 122.820 -0.068 0.000 1.845 75 A HA -0.185 4.135 4.320 -0.000 0.000 0.215 75 A C 2.277 179.806 177.584 -0.090 0.000 1.195 75 A CA 1.452 53.453 52.037 -0.061 0.000 0.616 75 A CB -1.016 17.956 19.000 -0.047 0.000 0.832 75 A HN 0.354 nan 8.150 nan 0.000 0.443 76 L N -0.118 121.023 121.223 -0.137 0.000 2.081 76 L HA -0.101 4.239 4.340 -0.000 0.000 0.212 76 L C 2.004 178.767 176.870 -0.177 0.000 1.080 76 L CA 0.453 55.152 54.840 -0.235 0.000 0.754 76 L CB -1.192 40.687 42.059 -0.300 0.000 0.893 76 L HN 0.517 nan 8.230 nan 0.000 0.433 80 D N 0.418 120.759 120.400 -0.099 0.000 2.178 80 D HA -0.196 4.444 4.640 -0.000 0.000 0.202 80 D C 1.884 178.152 176.300 -0.053 0.000 0.974 80 D CA 1.919 55.859 54.000 -0.098 0.000 0.841 80 D CB 0.180 40.899 40.800 -0.135 0.000 0.953 80 D HN 0.534 nan 8.370 nan 0.000 0.478 81 Q N -0.490 119.283 119.800 -0.046 0.000 2.135 81 Q HA -0.141 4.199 4.340 -0.000 0.000 0.204 81 Q C 1.969 177.956 176.000 -0.022 0.000 0.981 81 Q CA 1.145 56.930 55.803 -0.031 0.000 0.856 81 Q CB 0.152 28.873 28.738 -0.028 0.000 0.902 81 Q HN 0.222 nan 8.270 nan 0.000 0.425 82 V N 0.443 120.348 119.914 -0.015 0.000 2.379 82 V HA -0.252 3.868 4.120 -0.000 0.000 0.245 82 V C 2.128 178.230 176.094 0.012 0.000 1.044 82 V CA 1.484 63.780 62.300 -0.006 0.000 1.036 82 V CB -0.382 31.445 31.823 0.008 0.000 0.664 82 V HN 0.388 nan 8.190 nan 0.000 0.453 83 I N -0.671 119.928 120.570 0.048 0.000 2.252 83 I HA -0.222 3.948 4.170 -0.000 0.000 0.245 83 I C 2.372 178.548 176.117 0.098 0.000 1.102 83 I CA 1.123 62.509 61.300 0.144 0.000 1.385 83 I CB -0.361 37.696 38.000 0.095 0.000 1.064 83 I HN 0.263 nan 8.210 nan 0.000 0.414 84 L N 0.811 122.050 121.223 0.027 0.000 2.081 84 L HA -0.210 4.130 4.340 -0.000 0.000 0.212 84 L C 2.480 179.343 176.870 -0.012 0.000 1.080 84 L CA 2.068 56.912 54.840 0.007 0.000 0.754 84 L CB -0.859 41.193 42.059 -0.013 0.000 0.893 84 L HN 0.332 nan 8.230 nan 0.000 0.433 85 S N -3.070 112.610 115.700 -0.035 0.000 2.577 85 S HA 0.136 4.606 4.470 -0.000 0.000 0.219 85 S C 1.101 175.629 174.600 -0.121 0.000 0.962 85 S CA 0.148 58.312 58.200 -0.060 0.000 0.921 85 S CB -0.147 63.022 63.200 -0.051 0.000 0.789 85 S HN 0.434 nan 8.310 nan 0.000 0.497 86 N N -0.623 117.962 118.700 -0.192 0.000 2.168 86 N HA 0.324 5.064 4.740 -0.000 0.000 0.216 86 N C -1.172 173.930 175.510 -0.680 0.000 1.259 86 N CA 0.011 52.788 53.050 -0.456 0.000 0.902 86 N CB 0.761 38.871 38.487 -0.629 0.000 1.079 86 N HN 0.329 nan 8.380 nan 0.000 0.507 87 Y N -0.344 119.942 120.300 -0.025 0.000 2.588 87 Y HA 0.319 4.869 4.550 -0.000 0.000 0.343 87 Y C -0.890 174.986 175.900 -0.041 0.000 1.065 87 Y CA -1.653 56.427 58.100 -0.033 0.000 1.038 87 Y CB 1.024 39.460 38.460 -0.040 0.000 1.297 87 Y HN -0.207 nan 8.280 nan 0.000 0.467 88 D N 1.360 121.841 120.400 0.135 0.000 2.365 88 D HA 0.158 4.798 4.640 -0.000 0.000 0.237 88 D C 0.575 176.880 176.300 0.009 0.000 1.190 88 D CA -0.084 53.942 54.000 0.044 0.000 0.867 88 D CB 1.252 42.064 40.800 0.020 0.000 1.050 88 D HN 0.454 nan 8.370 nan 0.000 0.491 89 V N 2.164 122.083 119.914 0.009 0.000 3.602 89 V HA -0.002 4.118 4.120 -0.000 0.000 0.289 89 V C 1.548 177.620 176.094 -0.037 0.000 1.265 89 V CA 0.723 63.011 62.300 -0.019 0.000 1.202 89 V CB -1.130 30.689 31.823 -0.007 0.000 1.012 89 V HN 0.470 nan 8.190 nan 0.000 0.431 90 S N 1.267 116.942 115.700 -0.041 0.000 2.474 90 S HA -0.159 4.311 4.470 -0.000 0.000 0.235 90 S C 1.899 176.473 174.600 -0.044 0.000 0.997 90 S CA 1.300 59.483 58.200 -0.028 0.000 0.949 90 S CB -0.677 62.516 63.200 -0.012 0.000 0.766 90 S HN 0.966 nan 8.310 nan 0.000 0.517 91 S N 0.644 116.279 115.700 -0.109 0.000 2.496 91 S HA 0.177 4.647 4.470 -0.000 0.000 0.224 91 S C 0.549 175.115 174.600 -0.056 0.000 0.996 91 S CA -0.171 57.954 58.200 -0.125 0.000 0.927 91 S CB -0.519 62.469 63.200 -0.353 0.000 0.774 91 S HN 0.302 nan 8.310 nan 0.000 0.524 92 V N 3.419 123.305 119.914 -0.047 0.000 2.352 92 V HA 0.230 4.350 4.120 -0.000 0.000 0.253 92 V C 1.207 177.303 176.094 0.004 0.000 1.083 92 V CA -0.130 62.159 62.300 -0.018 0.000 0.993 92 V CB -0.453 31.352 31.823 -0.030 0.000 1.111 92 V HN 0.444 nan 8.190 nan 0.000 0.490 93 I N 3.176 123.757 120.570 0.018 0.000 2.193 93 I HA 0.113 4.283 4.170 -0.000 0.000 0.240 93 I C 1.204 177.352 176.117 0.052 0.000 1.084 93 I CA 1.470 62.789 61.300 0.032 0.000 1.365 93 I CB 0.059 38.078 38.000 0.031 0.000 1.064 93 I HN 0.691 nan 8.210 nan 0.000 0.410 94 A N -0.466 122.402 122.820 0.079 0.000 2.610 94 A HA 0.440 4.760 4.320 -0.000 0.000 0.291 94 A C -1.377 176.347 177.584 0.234 0.000 1.086 94 A CA -0.498 51.618 52.037 0.131 0.000 0.677 94 A CB 0.678 19.747 19.000 0.115 0.000 1.278 94 A HN 0.127 nan 8.150 nan 0.000 0.414 95 F N 2.197 122.185 119.950 0.063 0.000 2.404 95 F HA 0.365 4.892 4.527 -0.000 0.000 0.359 95 F C 0.506 176.370 175.800 0.107 0.000 1.134 95 F CA -0.573 57.482 58.000 0.092 0.000 1.160 95 F CB 0.366 39.388 39.000 0.038 0.000 1.186 95 F HN 0.723 nan 8.300 nan 0.000 0.526 96 F N 4.301 124.454 119.950 0.337 0.000 2.060 96 F HA 0.207 4.734 4.527 -0.000 0.000 0.295 96 F C 1.314 177.111 175.800 -0.006 0.000 1.120 96 F CA 1.725 59.780 58.000 0.091 0.000 1.205 96 F CB -0.289 38.738 39.000 0.045 0.000 0.986 96 F HN 0.423 nan 8.300 nan 0.000 0.470 97 G N -0.994 107.918 108.800 0.187 0.000 2.506 97 G HA2 0.420 4.380 3.960 -0.000 0.000 0.292 97 G HA3 0.420 4.380 3.960 -0.000 0.000 0.292 97 G C -2.047 172.904 174.900 0.085 0.000 1.425 97 G CA -0.717 44.352 45.100 -0.052 0.000 0.788 97 G HN -0.102 nan 8.290 nan 0.000 0.490 98 I N 1.579 122.143 120.570 -0.011 0.000 2.390 98 I HA 0.327 4.497 4.170 -0.000 0.000 0.283 98 I C 1.055 177.216 176.117 0.075 0.000 1.016 98 I CA -0.468 60.894 61.300 0.103 0.000 1.151 98 I CB 1.304 39.311 38.000 0.013 0.000 1.293 98 I HN 0.834 nan 8.210 nan 0.000 0.458 99 K N 4.216 124.684 120.400 0.114 0.000 1.995 99 K HA -0.077 4.243 4.320 -0.000 0.000 0.207 99 K C 0.097 176.718 176.600 0.035 0.000 1.041 99 K CA 1.201 57.530 56.287 0.069 0.000 0.942 99 K CB 0.338 32.883 32.500 0.075 0.000 0.731 99 K HN 0.613 nan 8.250 nan 0.000 0.439 100 D N -0.240 120.179 120.400 0.032 0.000 2.649 100 D HA 0.307 4.947 4.640 -0.000 0.000 0.249 100 D C -1.822 174.448 176.300 -0.050 0.000 1.112 100 D CA -0.724 53.269 54.000 -0.011 0.000 0.850 100 D CB 2.059 42.853 40.800 -0.011 0.000 1.399 100 D HN -0.099 nan 8.370 nan 0.000 0.503 101 V N 4.321 124.157 119.914 -0.130 0.000 2.525 101 V HA 0.542 4.662 4.120 -0.000 0.000 0.299 101 V C -0.302 175.530 176.094 -0.438 0.000 1.034 101 V CA -0.768 61.357 62.300 -0.291 0.000 0.863 101 V CB 1.699 33.307 31.823 -0.357 0.000 0.999 101 V HN 0.527 nan 8.190 nan 0.000 0.423 102 R N 3.872 124.110 120.500 -0.437 0.000 2.439 102 R HA 0.556 4.896 4.340 -0.000 0.000 0.310 102 R C -1.445 174.608 176.300 -0.412 0.000 0.955 102 R CA -0.446 55.443 56.100 -0.352 0.000 0.853 102 R CB 2.025 32.241 30.300 -0.140 0.000 1.171 102 R HN 0.601 nan 8.270 nan 0.000 0.449 103 F N 4.479 124.427 119.950 -0.003 0.000 2.377 103 F HA 0.189 4.716 4.527 -0.000 0.000 0.360 103 F C 1.388 177.193 175.800 0.008 0.000 1.147 103 F CA -0.449 57.544 58.000 -0.012 0.000 1.170 103 F CB 0.586 39.571 39.000 -0.026 0.000 1.339 103 F HN 0.376 nan 8.300 nan 0.000 0.552 104 L N 1.260 122.560 121.223 0.129 0.000 2.071 104 L HA 0.139 4.479 4.340 -0.000 0.000 0.201 104 L C 1.092 178.028 176.870 0.111 0.000 1.076 104 L CA 0.773 55.670 54.840 0.096 0.000 0.755 104 L CB -0.121 41.971 42.059 0.055 0.000 0.915 104 L HN 0.383 nan 8.230 nan 0.000 0.445 105 R N -0.014 120.545 120.500 0.097 0.000 2.803 105 R HA 0.416 4.756 4.340 -0.000 0.000 0.276 105 R C -2.613 173.706 176.300 0.032 0.000 0.978 105 R CA -1.981 54.173 56.100 0.090 0.000 0.939 105 R CB 1.760 32.108 30.300 0.080 0.000 1.179 105 R HN -0.175 nan 8.270 nan 0.000 0.472 106 P HA 0.149 nan 4.420 nan 0.000 0.277 106 P C -1.038 176.024 177.300 -0.396 0.000 1.240 106 P CA -0.324 62.602 63.100 -0.290 0.000 0.798 106 P CB 1.287 32.725 31.700 -0.436 0.000 0.979 107 V N 3.486 123.139 119.914 -0.435 0.000 2.370 107 V HA 0.277 4.397 4.120 -0.000 0.000 0.283 107 V C 0.158 176.019 176.094 -0.388 0.000 1.023 107 V CA -0.331 61.794 62.300 -0.293 0.000 0.857 107 V CB 0.203 31.927 31.823 -0.163 0.000 0.985 107 V HN 0.369 nan 8.190 nan 0.000 0.443 108 F N 3.403 123.353 119.950 0.000 0.000 2.378 108 F HA 0.474 5.000 4.527 -0.000 0.000 0.325 108 F C 1.545 177.354 175.800 0.016 0.000 1.097 108 F CA -0.715 57.293 58.000 0.014 0.000 1.079 108 F CB 0.821 39.842 39.000 0.036 0.000 1.240 108 F HN 0.325 nan 8.300 nan 0.000 0.519 109 I N 1.220 121.939 120.570 0.248 0.000 2.597 109 I HA -0.263 3.907 4.170 -0.000 0.000 0.262 109 I C 1.944 178.126 176.117 0.109 0.000 1.194 109 I CA 1.748 63.136 61.300 0.148 0.000 1.437 109 I CB -0.560 37.529 38.000 0.148 0.000 1.096 109 I HN 0.784 nan 8.210 nan 0.000 0.451 110 G N -0.924 107.951 108.800 0.124 0.000 3.192 110 G HA2 0.037 3.997 3.960 -0.000 0.000 0.239 110 G HA3 0.037 3.997 3.960 -0.000 0.000 0.239 110 G C 0.043 174.989 174.900 0.077 0.000 1.084 110 G CA -0.273 44.875 45.100 0.080 0.000 0.784 110 G HN 0.155 nan 8.290 nan 0.000 0.540 111 D N 1.068 121.529 120.400 0.102 0.000 2.382 111 D HA 0.334 4.974 4.640 -0.000 0.000 0.240 111 D C -0.053 176.275 176.300 0.046 0.000 1.146 111 D CA 0.754 54.804 54.000 0.083 0.000 0.897 111 D CB 1.226 42.086 40.800 0.101 0.000 1.197 111 D HN -0.141 nan 8.370 nan 0.000 0.432 112 T N 1.912 116.488 114.554 0.038 0.000 2.842 112 T HA 0.453 4.803 4.350 -0.000 0.000 0.308 112 T C 0.391 175.101 174.700 0.018 0.000 1.041 112 T CA -0.665 61.448 62.100 0.022 0.000 0.964 112 T CB 0.052 68.933 68.868 0.021 0.000 0.972 112 T HN 0.248 nan 8.240 nan 0.000 0.460 113 I N 0.618 121.192 120.570 0.007 0.000 2.488 113 I HA 0.935 5.105 4.170 -0.000 0.000 0.299 113 I C -0.281 175.836 176.117 0.001 0.000 0.984 113 I CA -1.137 60.164 61.300 0.002 0.000 1.250 113 I CB 1.347 39.340 38.000 -0.011 0.000 1.389 113 I HN 0.564 nan 8.210 nan 0.000 0.488 114 A N 4.248 127.071 122.820 0.004 0.000 2.398 114 A HA 0.883 5.203 4.320 -0.000 0.000 0.301 114 A C -0.648 176.940 177.584 0.007 0.000 1.041 114 A CA -0.500 51.540 52.037 0.005 0.000 0.711 114 A CB 1.458 20.463 19.000 0.009 0.000 1.240 114 A HN 1.148 nan 8.150 nan 0.000 0.420 115 A N 1.342 124.165 122.820 0.005 0.000 2.356 115 A HA 0.941 5.261 4.320 -0.000 0.000 0.323 115 A C 0.054 177.650 177.584 0.022 0.000 1.119 115 A CA 0.038 52.082 52.037 0.011 0.000 0.790 115 A CB 1.208 20.208 19.000 0.000 0.000 1.273 115 A HN 2.171 nan 8.150 nan 0.000 0.452 116 S N -0.223 115.499 115.700 0.038 0.000 2.546 116 S HA 0.850 5.320 4.470 -0.000 0.000 0.274 116 S C -0.640 174.009 174.600 0.081 0.000 1.121 116 S CA -0.091 58.139 58.200 0.050 0.000 0.887 116 S CB 1.681 64.906 63.200 0.042 0.000 1.094 116 S HN 2.127 nan 8.310 nan 0.000 0.474 117 A N 1.264 124.144 122.820 0.100 0.000 2.371 117 A HA 0.836 5.156 4.320 -0.000 0.000 0.311 117 A C -0.670 177.005 177.584 0.151 0.000 1.068 117 A CA -0.607 51.525 52.037 0.158 0.000 0.744 117 A CB 1.489 20.604 19.000 0.192 0.000 1.239 117 A HN 0.925 nan 8.150 nan 0.000 0.435 118 E N 1.985 122.266 120.200 0.135 0.000 2.272 118 E HA 0.519 4.869 4.350 -0.000 0.000 0.269 118 E C -1.390 175.205 176.600 -0.009 0.000 0.877 118 E CA -0.641 55.801 56.400 0.070 0.000 0.755 118 E CB 1.935 31.649 29.700 0.024 0.000 1.192 118 E HN 0.433 nan 8.360 nan 0.000 0.422 119 V N 5.118 124.974 119.914 -0.097 0.000 2.479 119 V HA 0.015 4.135 4.120 -0.000 0.000 0.281 119 V C 1.106 177.062 176.094 -0.229 0.000 1.031 119 V CA 0.306 62.405 62.300 -0.335 0.000 1.038 119 V CB 0.756 32.381 31.823 -0.330 0.000 0.981 119 V HN 0.672 nan 8.190 nan 0.000 0.478 120 V N 1.377 121.140 119.914 -0.252 0.000 3.604 120 V HA 0.502 4.622 4.120 -0.000 0.000 0.277 120 V C 0.306 176.311 176.094 -0.149 0.000 1.399 120 V CA 0.342 62.548 62.300 -0.157 0.000 1.034 120 V CB 0.179 31.935 31.823 -0.111 0.000 0.824 120 V HN 0.833 nan 8.190 nan 0.000 0.439 121 E N 0.447 120.530 120.200 -0.195 0.000 2.390 121 E HA 0.566 4.916 4.350 -0.000 0.000 0.280 121 E C -1.781 174.738 176.600 -0.136 0.000 0.992 121 E CA -0.779 55.539 56.400 -0.137 0.000 0.790 121 E CB 2.287 31.931 29.700 -0.094 0.000 1.248 121 E HN 0.362 nan 8.360 nan 0.000 0.447 122 K N 2.477 122.841 120.400 -0.060 0.000 2.513 122 K HA 0.372 4.692 4.320 -0.000 0.000 0.251 122 K C -1.281 175.414 176.600 0.159 0.000 0.939 122 K CA -0.676 55.645 56.287 0.057 0.000 0.793 122 K CB 2.325 34.751 32.500 -0.123 0.000 1.241 122 K HN 0.413 nan 8.250 nan 0.000 0.431 123 Q N 1.190 121.136 119.800 0.242 0.000 2.397 123 Q HA 0.249 4.589 4.340 -0.000 0.000 0.275 123 Q C -1.469 174.587 176.000 0.093 0.000 1.090 123 Q CA -1.085 54.798 55.803 0.134 0.000 0.809 123 Q CB 2.552 31.308 28.738 0.030 0.000 1.362 123 Q HN 0.507 nan 8.270 nan 0.000 0.431 124 D N -0.128 120.308 120.400 0.060 0.000 2.339 124 D HA 0.188 4.828 4.640 -0.000 0.000 0.245 124 D C -0.786 175.490 176.300 -0.039 0.000 1.115 124 D CA 0.094 54.060 54.000 -0.057 0.000 0.917 124 D CB 0.689 41.497 40.800 0.014 0.000 1.192 124 D HN 0.416 nan 8.370 nan 0.000 0.428 125 F N 0.932 120.723 119.950 -0.264 0.000 2.495 125 F HA 0.228 4.755 4.527 -0.000 0.000 0.272 125 F C -0.133 175.597 175.800 -0.117 0.000 0.919 125 F CA 0.338 58.219 58.000 -0.198 0.000 1.178 125 F CB 0.378 39.222 39.000 -0.259 0.000 1.030 125 F HN 0.534 nan 8.300 nan 0.000 0.777 126 D N -0.756 119.598 120.400 -0.077 0.000 2.825 126 D HA 0.068 4.708 4.640 -0.000 0.000 0.327 126 D C 0.256 176.531 176.300 -0.042 0.000 1.277 126 D CA -0.044 53.886 54.000 -0.117 0.000 0.950 126 D CB 0.239 40.984 40.800 -0.091 0.000 1.438 126 D HN 0.106 nan 8.370 nan 0.000 0.526 127 E N 0.332 120.514 120.200 -0.030 0.000 2.418 127 E HA -0.111 4.239 4.350 -0.000 0.000 0.197 127 E C 0.718 177.324 176.600 0.009 0.000 1.026 127 E CA 0.962 57.355 56.400 -0.010 0.000 0.862 127 E CB -0.131 29.563 29.700 -0.010 0.000 0.799 127 E HN 0.470 nan 8.360 nan 0.000 0.518 128 K N 0.405 120.819 120.400 0.023 0.000 2.373 128 K HA 0.151 4.471 4.320 -0.000 0.000 0.200 128 K C 0.174 176.796 176.600 0.037 0.000 1.054 128 K CA 0.424 56.735 56.287 0.040 0.000 1.065 128 K CB 0.827 33.359 32.500 0.054 0.000 0.886 128 K HN 0.211 nan 8.250 nan 0.000 0.546 129 S N -1.013 114.687 115.700 0.000 0.000 2.595 129 S HA 0.671 5.141 4.470 -0.000 0.000 0.270 129 S C -0.651 173.762 174.600 -0.312 0.000 1.145 129 S CA -0.864 57.275 58.200 -0.102 0.000 0.825 129 S CB 1.854 65.032 63.200 -0.038 0.000 1.107 129 S HN 0.090 nan 8.310 nan 0.000 0.461 130 G N -0.144 108.214 108.800 -0.736 0.000 2.642 130 G HA2 0.719 4.678 3.960 -0.000 0.000 0.293 130 G HA3 0.719 4.678 3.960 -0.000 0.000 0.293 130 G C -0.719 173.729 174.900 -0.753 0.000 1.341 130 G CA -0.353 44.030 45.100 -1.194 0.000 0.916 130 G HN 1.786 nan 8.290 nan 0.000 0.474 131 V N -1.021 118.603 119.914 -0.483 0.000 2.472 131 V HA 0.806 4.926 4.120 -0.000 0.000 0.290 131 V C -0.289 175.789 176.094 -0.027 0.000 1.037 131 V CA -0.895 61.201 62.300 -0.340 0.000 0.908 131 V CB 1.206 32.661 31.823 -0.614 0.000 0.985 131 V HN 0.514 nan 8.190 nan 0.000 0.454 132 V N 3.858 123.777 119.914 0.010 0.000 2.459 132 V HA 0.534 4.654 4.120 -0.000 0.000 0.295 132 V C 0.429 176.412 176.094 -0.185 0.000 1.029 132 V CA -0.107 62.151 62.300 -0.069 0.000 0.874 132 V CB 1.878 33.645 31.823 -0.094 0.000 0.985 132 V HN 1.077 nan 8.190 nan 0.000 0.438 133 T N 4.589 118.953 114.554 -0.317 0.000 2.797 133 T HA 0.661 5.011 4.350 -0.000 0.000 0.279 133 T C -1.069 173.322 174.700 -0.515 0.000 0.991 133 T CA -0.155 61.782 62.100 -0.271 0.000 0.979 133 T CB 0.675 69.460 68.868 -0.139 0.000 0.943 133 T HN 0.429 nan 8.240 nan 0.000 0.444 134 Y N 1.325 121.343 120.300 -0.470 0.000 2.468 134 Y HA 0.529 5.079 4.550 -0.000 0.000 0.342 134 Y C 0.430 176.114 175.900 -0.360 0.000 1.021 134 Y CA -1.210 56.586 58.100 -0.507 0.000 1.079 134 Y CB 1.474 39.409 38.460 -0.874 0.000 1.226 134 Y HN 0.389 nan 8.280 nan 0.000 0.460 135 K N 2.942 123.331 120.400 -0.019 0.000 2.240 135 K HA 0.495 4.815 4.320 -0.000 0.000 0.271 135 K C -1.653 175.013 176.600 0.110 0.000 1.018 135 K CA -0.741 55.565 56.287 0.031 0.000 0.874 135 K CB 0.755 33.260 32.500 0.009 0.000 1.098 135 K HN 0.635 nan 8.250 nan 0.000 0.458 136 L N 3.699 125.022 121.223 0.166 0.000 2.295 136 L HA 0.388 4.728 4.340 -0.000 0.000 0.285 136 L C -1.044 175.880 176.870 0.090 0.000 1.035 136 L CA 0.242 55.193 54.840 0.184 0.000 0.806 136 L CB 1.382 43.596 42.059 0.257 0.000 1.214 136 L HN 0.685 nan 8.230 nan 0.000 0.426 137 E N 3.544 123.785 120.200 0.069 0.000 2.246 137 E HA 0.544 4.894 4.350 -0.000 0.000 0.266 137 E C -1.631 174.987 176.600 0.031 0.000 0.880 137 E CA -0.673 55.750 56.400 0.040 0.000 0.762 137 E CB 2.321 32.042 29.700 0.035 0.000 1.180 137 E HN 0.414 nan 8.360 nan 0.000 0.416 138 V N 4.273 124.199 119.914 0.021 0.000 2.444 138 V HA 0.384 4.504 4.120 -0.000 0.000 0.294 138 V C -0.511 175.593 176.094 0.018 0.000 1.022 138 V CA -0.821 61.488 62.300 0.015 0.000 0.850 138 V CB 1.297 33.125 31.823 0.008 0.000 0.992 138 V HN 0.573 nan 8.190 nan 0.000 0.426 139 K N 2.481 122.892 120.400 0.018 0.000 2.378 139 K HA 0.649 4.969 4.320 -0.000 0.000 0.252 139 K C -0.506 176.107 176.600 0.022 0.000 0.931 139 K CA -0.880 55.420 56.287 0.022 0.000 0.794 139 K CB 2.153 34.667 32.500 0.023 0.000 1.181 139 K HN 0.599 nan 8.250 nan 0.000 0.425 140 N N 1.008 119.725 118.700 0.029 0.000 2.322 140 N HA -0.140 4.600 4.740 -0.000 0.000 0.270 140 N C 1.048 176.578 175.510 0.033 0.000 1.286 140 N CA -0.282 52.789 53.050 0.034 0.000 0.948 140 N CB 0.258 38.775 38.487 0.050 0.000 1.164 140 N HN 0.749 nan 8.380 nan 0.000 0.551 141 Q N -0.163 119.659 119.800 0.037 0.000 2.248 141 Q HA -0.249 4.091 4.340 -0.000 0.000 0.208 141 Q C 0.270 176.289 176.000 0.031 0.000 0.984 141 Q CA 1.609 57.431 55.803 0.032 0.000 0.875 141 Q CB -0.495 28.263 28.738 0.033 0.000 0.910 141 Q HN 0.881 nan 8.270 nan 0.000 0.433 142 R N -0.529 119.994 120.500 0.038 0.000 2.694 142 R HA 0.471 4.811 4.340 -0.000 0.000 0.334 142 R C 0.835 177.155 176.300 0.033 0.000 1.143 142 R CA 0.215 56.335 56.100 0.035 0.000 1.073 142 R CB -0.089 30.235 30.300 0.039 0.000 1.366 142 R HN 0.227 nan 8.270 nan 0.000 0.577 143 G N 0.787 109.605 108.800 0.030 0.000 2.257 143 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.267 143 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.267 143 G C -0.106 174.813 174.900 0.031 0.000 0.984 143 G CA 0.499 45.615 45.100 0.027 0.000 0.626 143 G HN 0.574 nan 8.290 nan 0.000 0.540 144 E N -0.155 120.067 120.200 0.038 0.000 2.413 144 E HA 0.374 4.724 4.350 -0.000 0.000 0.263 144 E C 0.090 176.713 176.600 0.038 0.000 1.015 144 E CA -0.529 55.896 56.400 0.042 0.000 0.916 144 E CB 1.031 30.764 29.700 0.055 0.000 0.947 144 E HN 0.204 nan 8.360 nan 0.000 0.440 145 L N 4.743 125.987 121.223 0.036 0.000 2.295 145 L HA 0.012 4.352 4.340 -0.000 0.000 0.288 145 L C 0.636 177.528 176.870 0.036 0.000 1.079 145 L CA 0.203 55.061 54.840 0.031 0.000 0.830 145 L CB 1.040 43.115 42.059 0.026 0.000 1.200 145 L HN 0.569 nan 8.230 nan 0.000 0.438 146 V N 3.532 123.466 119.914 0.034 0.000 2.825 146 V HA 0.282 4.402 4.120 -0.000 0.000 0.246 146 V C 0.418 176.542 176.094 0.050 0.000 1.068 146 V CA 0.484 62.808 62.300 0.040 0.000 1.088 146 V CB -0.147 31.690 31.823 0.024 0.000 0.733 146 V HN 0.578 nan 8.190 nan 0.000 0.468 147 L N -0.636 120.605 121.223 0.029 0.000 2.466 147 L HA 0.771 5.111 4.340 -0.000 0.000 0.258 147 L C -1.013 175.843 176.870 -0.024 0.000 0.973 147 L CA -0.015 54.827 54.840 0.003 0.000 0.826 147 L CB 2.336 44.414 42.059 0.031 0.000 1.372 147 L HN 0.124 nan 8.230 nan 0.000 0.409 148 T N 2.550 117.061 114.554 -0.072 0.000 2.912 148 T HA 0.919 5.269 4.350 -0.000 0.000 0.299 148 T C -1.386 173.273 174.700 -0.070 0.000 1.052 148 T CA 0.188 62.262 62.100 -0.043 0.000 0.996 148 T CB 1.635 70.486 68.868 -0.029 0.000 1.070 148 T HN 1.018 nan 8.240 nan 0.000 0.465 149 A N 2.904 125.725 122.820 0.002 0.000 2.610 149 A HA 0.824 5.144 4.320 -0.000 0.000 0.291 149 A C -2.309 175.345 177.584 0.116 0.000 1.086 149 A CA -0.613 51.444 52.037 0.032 0.000 0.677 149 A CB 1.526 20.549 19.000 0.038 0.000 1.278 149 A HN 0.694 nan 8.150 nan 0.000 0.414 150 L N 1.689 122.988 121.223 0.127 0.000 2.376 150 L HA 0.733 5.073 4.340 -0.000 0.000 0.275 150 L C -1.036 175.976 176.870 0.237 0.000 0.987 150 L CA -0.294 54.621 54.840 0.125 0.000 0.828 150 L CB 1.175 43.269 42.059 0.058 0.000 1.249 150 L HN 0.772 nan 8.230 nan 0.000 0.409 151 Y N 1.439 121.845 120.300 0.177 0.000 2.581 151 Y HA 0.913 5.463 4.550 -0.000 0.000 0.345 151 Y C -0.661 175.439 175.900 0.333 0.000 1.036 151 Y CA -1.153 57.110 58.100 0.272 0.000 1.042 151 Y CB 1.874 40.542 38.460 0.347 0.000 1.289 151 Y HN 0.516 nan 8.280 nan 0.000 0.471 152 S N 1.241 117.235 115.700 0.488 0.000 2.549 152 S HA 0.963 5.433 4.470 -0.000 0.000 0.280 152 S C -1.137 173.758 174.600 0.493 0.000 1.109 152 S CA -0.453 57.958 58.200 0.352 0.000 0.905 152 S CB 1.659 64.981 63.200 0.204 0.000 1.081 152 S HN 1.460 nan 8.310 nan 0.000 0.477 153 A N 1.865 124.889 122.820 0.340 0.000 2.374 153 A HA 0.790 5.110 4.320 -0.000 0.000 0.317 153 A C -0.975 176.666 177.584 0.096 0.000 1.094 153 A CA -0.866 51.338 52.037 0.278 0.000 0.765 153 A CB 1.301 20.421 19.000 0.200 0.000 1.268 153 A HN 1.077 nan 8.150 nan 0.000 0.438 154 L N 3.815 125.075 121.223 0.063 0.000 2.257 154 L HA 0.674 5.014 4.340 -0.000 0.000 0.290 154 L C -0.604 176.236 176.870 -0.050 0.000 1.044 154 L CA -0.619 54.142 54.840 -0.132 0.000 0.810 154 L CB 0.229 42.203 42.059 -0.141 0.000 1.193 154 L HN 0.698 nan 8.230 nan 0.000 0.425 155 I N 1.657 122.194 120.570 -0.055 0.000 2.530 155 I HA 0.544 4.714 4.170 -0.000 0.000 0.297 155 I C -0.288 175.839 176.117 0.018 0.000 1.011 155 I CA -1.090 60.219 61.300 0.016 0.000 1.107 155 I CB 1.701 39.754 38.000 0.088 0.000 1.285 155 I HN 0.610 nan 8.210 nan 0.000 0.436 156 R N 4.198 124.733 120.500 0.058 0.000 2.679 156 R HA 0.217 4.557 4.340 -0.000 0.000 0.268 156 R C -0.531 175.916 176.300 0.245 0.000 1.044 156 R CA 0.227 56.399 56.100 0.121 0.000 1.105 156 R CB 0.642 31.028 30.300 0.144 0.000 0.989 156 R HN 0.665 nan 8.270 nan 0.000 0.447 157 K N 1.754 122.277 120.400 0.206 0.000 2.098 157 K HA 0.183 4.503 4.320 -0.000 0.000 0.261 157 K C -0.389 176.305 176.600 0.156 0.000 0.987 157 K CA -0.606 55.819 56.287 0.229 0.000 0.916 157 K CB 1.420 33.997 32.500 0.128 0.000 1.039 157 K HN 0.607 nan 8.250 nan 0.000 0.455 158 T N 3.830 118.364 114.554 -0.033 0.000 2.934 158 T HA 0.046 4.396 4.350 -0.000 0.000 0.306 158 T C -1.859 172.692 174.700 -0.249 0.000 1.042 158 T CA -0.889 60.914 62.100 -0.495 0.000 1.145 158 T CB 0.025 68.629 68.868 -0.439 0.000 0.982 158 T HN 0.367 nan 8.240 nan 0.000 0.544 159 P HA 0.000 nan 4.420 nan 0.000 0.216 159 P CA 0.000 63.032 63.100 -0.112 0.000 0.800 159 P CB 0.000 31.654 31.700 -0.077 0.000 0.726