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 2rct_1_A DATA FIRST_RESID -3 DATA SEQUENCE MRGSTRDQNG TWEMESNENF EGYMKALDID FATRKIAVRL TQTKVIDQDG DATA SEQUENCE DNFKTKTTST FRNYDVDFTV GVEFDEYTKS LDNRHVKALV TWEGDVLVCV DATA SEQUENCE QKGEKENRGW KQWIEGDKLY LELTCGDQVC RQVFKKKLVP R 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 -3 M HA 0.000 nan 4.480 nan 0.000 0.227 -3 M C 0.000 175.976 176.300 -0.540 0.000 1.140 -3 M CA 0.000 54.943 55.300 -0.595 0.000 0.988 -3 M CB 0.000 31.761 32.600 -1.399 0.000 1.302 -2 R N 0.798 121.028 120.500 -0.451 0.000 2.548 -2 R HA 0.727 4.999 4.340 -0.114 0.000 0.280 -2 R C -0.730 175.538 176.300 -0.053 0.000 1.061 -2 R CA 0.069 56.033 56.100 -0.226 0.000 0.915 -2 R CB 2.152 32.389 30.300 -0.106 0.000 1.210 -2 R HN 1.147 nan 8.270 nan 0.000 0.442 -1 G N 0.767 109.595 108.800 0.047 0.000 2.415 -1 G HA2 0.184 4.076 3.960 -0.114 0.000 0.269 -1 G HA3 0.184 4.076 3.960 -0.114 0.000 0.269 -1 G C 0.753 175.733 174.900 0.132 0.000 1.209 -1 G CA -0.317 44.920 45.100 0.229 0.000 0.835 -1 G HN 0.699 nan 8.290 nan 0.000 0.534 0 S N -0.060 115.731 115.700 0.153 0.000 2.528 0 S HA 0.233 4.634 4.470 -0.114 0.000 0.219 0 S C 0.945 175.587 174.600 0.070 0.000 0.985 0 S CA 0.678 58.935 58.200 0.097 0.000 0.914 0 S CB 0.221 63.486 63.200 0.109 0.000 0.776 0 S HN 0.853 nan 8.310 nan 0.000 0.526 1 T N -0.067 114.536 114.554 0.082 0.000 2.886 1 T HA 0.416 4.698 4.350 -0.114 0.000 0.330 1 T C -0.418 174.295 174.700 0.022 0.000 1.488 1 T CA -0.769 61.354 62.100 0.038 0.000 1.054 1 T CB 1.441 70.353 68.868 0.072 0.000 1.348 1 T HN 0.071 nan 8.240 nan 0.000 0.489 2 R N 0.709 121.144 120.500 -0.107 0.000 2.297 2 R HA 0.121 4.392 4.340 -0.114 0.000 0.197 2 R C -0.152 176.236 176.300 0.146 0.000 0.943 2 R CA -0.030 55.940 56.100 -0.216 0.000 1.038 2 R CB 0.136 29.992 30.300 -0.739 0.000 0.957 2 R HN 0.467 nan 8.270 nan 0.000 0.484 3 D N 1.446 121.918 120.400 0.119 0.000 2.374 3 D HA 0.001 4.573 4.640 -0.114 0.000 0.240 3 D C 0.241 176.681 176.300 0.233 0.000 1.229 3 D CA 0.289 54.380 54.000 0.152 0.000 0.895 3 D CB 0.817 41.673 40.800 0.095 0.000 1.046 3 D HN 0.086 nan 8.370 nan 0.000 0.498 4 Q N 2.137 122.106 119.800 0.283 0.000 2.247 4 Q HA 0.104 4.375 4.340 -0.114 0.000 0.204 4 Q C -0.140 176.083 176.000 0.372 0.000 0.872 4 Q CA -0.367 55.623 55.803 0.311 0.000 0.951 4 Q CB 0.075 29.024 28.738 0.351 0.000 1.099 4 Q HN 0.444 nan 8.270 nan 0.000 0.501 5 N N 1.116 119.961 118.700 0.241 0.000 2.356 5 N HA 0.201 4.873 4.740 -0.114 0.000 0.252 5 N C 0.154 175.810 175.510 0.242 0.000 1.241 5 N CA 1.240 54.393 53.050 0.172 0.000 0.861 5 N CB 0.491 39.009 38.487 0.052 0.000 1.075 5 N HN 0.316 nan 8.380 nan 0.000 0.461 6 G N 0.099 108.980 108.800 0.136 0.000 2.357 6 G HA2 0.067 3.958 3.960 -0.114 0.000 0.289 6 G HA3 0.067 3.958 3.960 -0.114 0.000 0.289 6 G C -1.401 173.365 174.900 -0.223 0.000 1.302 6 G CA -0.939 44.066 45.100 -0.158 0.000 0.936 6 G HN 0.451 nan 8.290 nan 0.000 0.513 7 T N 0.478 114.735 114.554 -0.496 0.000 2.807 7 T HA 0.653 4.935 4.350 -0.114 0.000 0.279 7 T C -1.296 173.087 174.700 -0.528 0.000 0.993 7 T CA 0.062 61.973 62.100 -0.316 0.000 0.970 7 T CB 1.046 69.806 68.868 -0.180 0.000 0.950 7 T HN 0.514 nan 8.240 nan 0.000 0.441 8 W N 1.441 122.726 121.300 -0.026 0.000 2.883 8 W HA 0.540 5.121 4.660 -0.131 0.000 0.335 8 W C -0.066 176.551 176.519 0.163 0.000 1.083 8 W CA -0.825 56.535 57.345 0.024 0.000 1.233 8 W CB 1.264 30.675 29.460 -0.081 0.000 1.412 8 W HN 0.555 nan 8.180 nan 0.000 0.490 9 E N 3.808 124.230 120.200 0.371 0.000 2.171 9 E HA 0.383 4.665 4.350 -0.114 0.000 0.271 9 E C -0.455 176.207 176.600 0.103 0.000 0.916 9 E CA -0.948 55.602 56.400 0.250 0.000 0.774 9 E CB 1.327 31.077 29.700 0.084 0.000 1.128 9 E HN 0.639 nan 8.360 nan 0.000 0.403 10 M N 4.598 124.088 119.600 -0.184 0.000 2.284 10 M HA -0.033 4.379 4.480 -0.114 0.000 0.351 10 M C 0.569 176.631 176.300 -0.397 0.000 1.443 10 M CA 0.927 55.760 55.300 -0.777 0.000 1.031 10 M CB 0.396 32.510 32.600 -0.810 0.000 1.893 10 M HN 0.678 nan 8.290 nan 0.000 0.456 11 E N 2.244 122.207 120.200 -0.394 0.000 2.465 11 E HA 0.187 4.469 4.350 -0.114 0.000 0.209 11 E C -0.440 176.026 176.600 -0.223 0.000 0.951 11 E CA 0.083 56.344 56.400 -0.232 0.000 0.997 11 E CB 0.434 30.040 29.700 -0.157 0.000 1.025 11 E HN 0.655 nan 8.360 nan 0.000 0.500 12 S N 0.105 115.625 115.700 -0.300 0.000 2.547 12 S HA 0.542 4.943 4.470 -0.114 0.000 0.270 12 S C -1.385 173.051 174.600 -0.274 0.000 1.150 12 S CA -1.061 57.006 58.200 -0.222 0.000 0.850 12 S CB 1.684 64.799 63.200 -0.143 0.000 1.118 12 S HN 0.085 nan 8.310 nan 0.000 0.461 13 N N 0.894 119.480 118.700 -0.190 0.000 2.542 13 N HA 0.361 5.033 4.740 -0.114 0.000 0.288 13 N C -2.062 173.410 175.510 -0.063 0.000 1.115 13 N CA -0.122 52.818 53.050 -0.184 0.000 0.924 13 N CB 1.711 40.044 38.487 -0.256 0.000 1.526 13 N HN 0.684 nan 8.380 nan 0.000 0.515 14 E N 1.895 122.082 120.200 -0.020 0.000 2.234 14 E HA 0.291 4.573 4.350 -0.114 0.000 0.266 14 E C -0.250 176.398 176.600 0.079 0.000 0.877 14 E CA -0.469 55.950 56.400 0.031 0.000 0.758 14 E CB 1.428 31.142 29.700 0.024 0.000 1.170 14 E HN 0.675 nan 8.360 nan 0.000 0.415 15 N N 1.437 120.198 118.700 0.101 0.000 2.747 15 N HA -0.250 4.422 4.740 -0.114 0.000 0.249 15 N C 0.158 175.799 175.510 0.217 0.000 1.107 15 N CA 0.303 53.430 53.050 0.127 0.000 0.707 15 N CB -1.343 37.207 38.487 0.105 0.000 1.054 15 N HN 0.487 nan 8.380 nan 0.000 0.555 16 F N 0.986 120.960 119.950 0.041 0.000 2.171 16 F HA -0.018 4.442 4.527 -0.113 0.000 0.300 16 F C 2.138 178.003 175.800 0.110 0.000 1.090 16 F CA 2.051 60.099 58.000 0.080 0.000 1.293 16 F CB -0.401 38.620 39.000 0.034 0.000 1.013 16 F HN 0.414 nan 8.300 nan 0.000 0.486 17 E N -0.226 120.003 120.200 0.049 0.000 2.058 17 E HA -0.122 4.160 4.350 -0.114 0.000 0.194 17 E C 2.525 179.097 176.600 -0.047 0.000 0.997 17 E CA 1.756 58.110 56.400 -0.077 0.000 0.801 17 E CB -0.969 28.707 29.700 -0.039 0.000 0.746 17 E HN 0.390 nan 8.360 nan 0.000 0.450 18 G N -0.584 108.238 108.800 0.036 0.000 2.421 18 G HA2 -0.327 3.565 3.960 -0.114 0.000 0.216 18 G HA3 -0.327 3.565 3.960 -0.114 0.000 0.216 18 G C 1.507 176.444 174.900 0.062 0.000 1.171 18 G CA 1.009 46.137 45.100 0.047 0.000 0.775 18 G HN 0.435 nan 8.290 nan 0.000 0.543 19 Y N 1.041 121.337 120.300 -0.007 0.000 2.145 19 Y HA -0.104 4.378 4.550 -0.113 0.000 0.286 19 Y C 2.897 178.751 175.900 -0.077 0.000 1.145 19 Y CA 1.994 60.095 58.100 0.002 0.000 1.148 19 Y CB -0.226 38.291 38.460 0.094 0.000 0.981 19 Y HN 0.153 nan 8.280 nan 0.000 0.507 20 M N 0.066 119.525 119.600 -0.235 0.000 2.117 20 M HA -0.252 4.159 4.480 -0.114 0.000 0.262 20 M C 2.130 178.271 176.300 -0.265 0.000 1.065 20 M CA 1.956 57.032 55.300 -0.374 0.000 1.114 20 M CB -0.357 31.978 32.600 -0.442 0.000 1.361 20 M HN 0.183 nan 8.290 nan 0.000 0.408 21 K N 0.345 120.640 120.400 -0.174 0.000 2.063 21 K HA -0.113 4.139 4.320 -0.114 0.000 0.208 21 K C 2.052 178.585 176.600 -0.112 0.000 1.048 21 K CA 1.491 57.712 56.287 -0.110 0.000 0.928 21 K CB -0.293 32.171 32.500 -0.060 0.000 0.713 21 K HN 0.307 nan 8.250 nan 0.000 0.442 22 A N 1.097 123.838 122.820 -0.131 0.000 2.019 22 A HA -0.097 4.155 4.320 -0.114 0.000 0.219 22 A C 1.886 179.371 177.584 -0.165 0.000 1.164 22 A CA 1.149 53.114 52.037 -0.120 0.000 0.644 22 A CB -0.418 18.527 19.000 -0.091 0.000 0.805 22 A HN 0.189 nan 8.150 nan 0.000 0.449 23 L N -0.842 120.226 121.223 -0.260 0.000 2.599 23 L HA 0.010 4.282 4.340 -0.114 0.000 0.230 23 L C -0.106 176.674 176.870 -0.150 0.000 1.141 23 L CA 0.221 54.917 54.840 -0.241 0.000 0.877 23 L CB -0.302 41.538 42.059 -0.364 0.000 1.009 23 L HN 0.336 nan 8.230 nan 0.000 0.447 24 D N -0.109 120.220 120.400 -0.120 0.000 3.041 24 D HA -0.189 4.383 4.640 -0.114 0.000 0.220 24 D C 0.244 176.503 176.300 -0.069 0.000 1.157 24 D CA 0.747 54.703 54.000 -0.073 0.000 0.876 24 D CB -1.451 39.319 40.800 -0.049 0.000 1.107 24 D HN 0.283 nan 8.370 nan 0.000 0.422 25 I N 2.347 122.854 120.570 -0.105 0.000 2.618 25 I HA -0.063 4.039 4.170 -0.114 0.000 0.284 25 I C 1.476 177.564 176.117 -0.048 0.000 1.146 25 I CA 0.168 61.416 61.300 -0.087 0.000 1.425 25 I CB 0.433 38.351 38.000 -0.137 0.000 1.383 25 I HN 0.013 nan 8.210 nan 0.000 0.562 26 D N 5.736 126.133 120.400 -0.006 0.000 2.382 26 D HA -0.124 4.448 4.640 -0.114 0.000 0.240 26 D C 1.005 177.343 176.300 0.063 0.000 1.146 26 D CA -0.299 53.728 54.000 0.044 0.000 0.897 26 D CB 0.988 41.824 40.800 0.060 0.000 1.197 26 D HN 0.532 nan 8.370 nan 0.000 0.432 27 F N 1.672 121.600 119.950 -0.037 0.000 2.087 27 F HA -0.232 4.227 4.527 -0.113 0.000 0.299 27 F C 2.498 178.271 175.800 -0.045 0.000 1.100 27 F CA 2.481 60.456 58.000 -0.041 0.000 1.226 27 F CB -0.303 38.677 39.000 -0.034 0.000 0.983 27 F HN 0.533 nan 8.300 nan 0.000 0.479 28 A N -0.594 122.355 122.820 0.216 0.000 1.902 28 A HA -0.186 4.066 4.320 -0.114 0.000 0.217 28 A C 2.162 179.704 177.584 -0.070 0.000 1.181 28 A CA 2.312 54.404 52.037 0.091 0.000 0.623 28 A CB -1.449 17.617 19.000 0.110 0.000 0.818 28 A HN 0.467 nan 8.150 nan 0.000 0.443 29 T N -0.225 114.318 114.554 -0.019 0.000 2.708 29 T HA -0.151 4.131 4.350 -0.114 0.000 0.266 29 T C 2.051 176.701 174.700 -0.083 0.000 1.037 29 T CA 1.524 63.630 62.100 0.010 0.000 1.146 29 T CB -0.266 68.674 68.868 0.120 0.000 0.865 29 T HN 0.505 nan 8.240 nan 0.000 0.435 30 R N 0.882 121.286 120.500 -0.160 0.000 2.091 30 R HA -0.053 4.219 4.340 -0.114 0.000 0.238 30 R C 2.519 178.655 176.300 -0.273 0.000 1.136 30 R CA 0.996 56.950 56.100 -0.243 0.000 0.959 30 R CB -0.145 29.976 30.300 -0.299 0.000 0.856 30 R HN 0.219 nan 8.270 nan 0.000 0.437 31 K N 0.762 120.938 120.400 -0.373 0.000 2.097 31 K HA -0.070 4.182 4.320 -0.114 0.000 0.205 31 K C 2.080 178.539 176.600 -0.235 0.000 1.050 31 K CA 1.141 57.223 56.287 -0.342 0.000 0.938 31 K CB -0.282 31.974 32.500 -0.406 0.000 0.718 31 K HN 0.250 nan 8.250 nan 0.000 0.442 32 I N 0.669 121.068 120.570 -0.285 0.000 2.202 32 I HA -0.226 3.876 4.170 -0.114 0.000 0.242 32 I C 2.275 178.247 176.117 -0.241 0.000 1.091 32 I CA 1.316 62.388 61.300 -0.380 0.000 1.368 32 I CB -0.251 37.255 38.000 -0.825 0.000 1.058 32 I HN 0.022 nan 8.210 nan 0.000 0.410 33 A N -0.255 122.501 122.820 -0.107 0.000 2.021 33 A HA -0.056 4.196 4.320 -0.114 0.000 0.216 33 A C 2.395 180.111 177.584 0.220 0.000 1.163 33 A CA 0.805 52.947 52.037 0.174 0.000 0.676 33 A CB -0.714 18.496 19.000 0.350 0.000 0.818 33 A HN 0.254 nan 8.150 nan 0.000 0.453 34 V N 0.281 120.253 119.914 0.098 0.000 2.324 34 V HA -0.197 3.854 4.120 -0.114 0.000 0.250 34 V C 1.817 178.037 176.094 0.210 0.000 1.060 34 V CA 2.345 64.757 62.300 0.186 0.000 1.042 34 V CB -0.447 31.387 31.823 0.018 0.000 0.650 34 V HN 0.632 nan 8.190 nan 0.000 0.450 35 R N -0.836 119.717 120.500 0.088 0.000 2.613 35 R HA 0.376 4.647 4.340 -0.114 0.000 0.361 35 R C -0.320 175.992 176.300 0.020 0.000 1.072 35 R CA -0.273 55.851 56.100 0.039 0.000 1.089 35 R CB 0.328 30.633 30.300 0.009 0.000 1.343 35 R HN 0.382 nan 8.270 nan 0.000 0.571 36 L N 1.777 123.031 121.223 0.051 0.000 2.319 36 L HA 0.185 4.457 4.340 -0.114 0.000 0.280 36 L C 0.332 177.206 176.870 0.006 0.000 1.099 36 L CA -0.087 54.779 54.840 0.042 0.000 0.828 36 L CB 1.324 43.439 42.059 0.094 0.000 1.150 36 L HN 0.026 nan 8.230 nan 0.000 0.442 37 T N 3.488 118.031 114.554 -0.018 0.000 2.867 37 T HA 0.079 4.361 4.350 -0.114 0.000 0.297 37 T C 0.080 174.767 174.700 -0.022 0.000 0.989 37 T CA -0.126 61.941 62.100 -0.056 0.000 1.159 37 T CB 0.281 69.120 68.868 -0.049 0.000 0.928 37 T HN 0.498 nan 8.240 nan 0.000 0.538 38 Q N 1.633 121.403 119.800 -0.050 0.000 2.214 38 Q HA 0.499 4.771 4.340 -0.114 0.000 0.251 38 Q C -0.225 175.875 176.000 0.167 0.000 0.936 38 Q CA -0.690 55.147 55.803 0.058 0.000 0.894 38 Q CB 1.436 30.220 28.738 0.077 0.000 1.252 38 Q HN 0.514 nan 8.270 nan 0.000 0.448 39 T N 1.604 116.264 114.554 0.177 0.000 2.856 39 T HA 0.414 4.696 4.350 -0.114 0.000 0.283 39 T C -0.899 173.890 174.700 0.147 0.000 1.008 39 T CA -0.705 61.513 62.100 0.197 0.000 0.997 39 T CB 1.249 70.178 68.868 0.102 0.000 0.992 39 T HN 0.303 nan 8.240 nan 0.000 0.454 40 K N 2.285 122.749 120.400 0.105 0.000 2.323 40 K HA 0.664 4.916 4.320 -0.114 0.000 0.259 40 K C -1.418 175.228 176.600 0.075 0.000 0.947 40 K CA -0.629 55.636 56.287 -0.036 0.000 0.819 40 K CB 1.200 33.469 32.500 -0.385 0.000 1.109 40 K HN 0.335 nan 8.250 nan 0.000 0.429 41 V N 6.185 126.124 119.914 0.041 0.000 2.384 41 V HA 0.450 4.502 4.120 -0.114 0.000 0.287 41 V C -0.324 175.804 176.094 0.057 0.000 1.020 41 V CA -0.728 61.604 62.300 0.054 0.000 0.850 41 V CB 1.315 33.142 31.823 0.007 0.000 0.987 41 V HN 0.685 nan 8.190 nan 0.000 0.436 42 I N 3.900 124.537 120.570 0.113 0.000 2.389 42 I HA 0.434 4.536 4.170 -0.114 0.000 0.288 42 I C -0.954 175.182 176.117 0.031 0.000 0.999 42 I CA -0.331 61.030 61.300 0.101 0.000 1.129 42 I CB 1.970 40.088 38.000 0.197 0.000 1.288 42 I HN 0.517 nan 8.210 nan 0.000 0.444 43 D N 6.745 127.119 120.400 -0.044 0.000 2.453 43 D HA 0.226 4.798 4.640 -0.114 0.000 0.238 43 D C -0.901 175.266 176.300 -0.221 0.000 1.088 43 D CA -0.180 53.759 54.000 -0.101 0.000 0.854 43 D CB 1.176 41.925 40.800 -0.086 0.000 1.076 43 D HN 0.480 nan 8.370 nan 0.000 0.533 44 Q N 3.247 122.874 119.800 -0.288 0.000 2.321 44 Q HA 0.395 4.667 4.340 -0.114 0.000 0.270 44 Q C -1.792 174.021 176.000 -0.312 0.000 1.032 44 Q CA -0.836 54.644 55.803 -0.538 0.000 0.784 44 Q CB 1.589 29.834 28.738 -0.822 0.000 1.264 44 Q HN 0.289 nan 8.270 nan 0.000 0.448 45 D N 3.328 123.568 120.400 -0.267 0.000 2.440 45 D HA 0.444 5.016 4.640 -0.114 0.000 0.252 45 D C 0.675 176.923 176.300 -0.087 0.000 1.180 45 D CA 0.935 54.854 54.000 -0.136 0.000 0.894 45 D CB 0.833 41.578 40.800 -0.093 0.000 1.111 45 D HN 0.850 nan 8.370 nan 0.000 0.544 46 G N 4.605 113.380 108.800 -0.042 0.000 2.602 46 G HA2 -0.368 3.524 3.960 -0.114 0.000 0.310 46 G HA3 -0.368 3.524 3.960 -0.114 0.000 0.310 46 G C 0.778 175.768 174.900 0.149 0.000 1.183 46 G CA 0.540 45.671 45.100 0.051 0.000 0.979 46 G HN 0.539 nan 8.290 nan 0.000 0.545 47 D N 2.200 122.717 120.400 0.195 0.000 2.339 47 D HA 0.120 4.692 4.640 -0.114 0.000 0.217 47 D C 0.737 177.214 176.300 0.297 0.000 1.050 47 D CA 0.256 54.456 54.000 0.335 0.000 0.856 47 D CB -0.210 40.755 40.800 0.275 0.000 0.922 47 D HN 0.477 nan 8.370 nan 0.000 0.518 48 N N 0.164 118.920 118.700 0.093 0.000 2.426 48 N HA 0.275 4.946 4.740 -0.114 0.000 0.257 48 N C -0.932 174.480 175.510 -0.164 0.000 1.002 48 N CA -0.292 52.760 53.050 0.005 0.000 0.942 48 N CB 0.783 39.246 38.487 -0.040 0.000 1.112 48 N HN -0.174 nan 8.380 nan 0.000 0.499 49 F N 1.483 121.190 119.950 -0.405 0.000 2.495 49 F HA 0.469 4.990 4.527 -0.010 0.000 0.327 49 F C -0.004 175.471 175.800 -0.542 0.000 1.103 49 F CA -0.827 56.833 58.000 -0.568 0.000 0.949 49 F CB 1.671 39.969 39.000 -1.169 0.000 1.142 49 F HN 0.102 nan 8.300 nan 0.000 0.457 50 K N 1.472 121.760 120.400 -0.188 0.000 2.450 50 K HA 0.545 4.797 4.320 -0.114 0.000 0.257 50 K C -0.580 175.971 176.600 -0.081 0.000 0.953 50 K CA -0.683 55.516 56.287 -0.147 0.000 0.844 50 K CB 1.776 34.206 32.500 -0.116 0.000 1.103 50 K HN 0.610 nan 8.250 nan 0.000 0.429 51 T N -0.405 114.112 114.554 -0.061 0.000 2.876 51 T HA 0.651 4.932 4.350 -0.114 0.000 0.289 51 T C -0.737 173.940 174.700 -0.039 0.000 1.014 51 T CA -1.006 61.084 62.100 -0.017 0.000 0.986 51 T CB 1.207 70.094 68.868 0.032 0.000 1.021 51 T HN 0.342 nan 8.240 nan 0.000 0.458 52 K N 1.916 122.297 120.400 -0.032 0.000 2.443 52 K HA 0.576 4.827 4.320 -0.114 0.000 0.252 52 K C -1.072 175.519 176.600 -0.014 0.000 0.933 52 K CA -0.833 55.435 56.287 -0.033 0.000 0.792 52 K CB 2.423 34.905 32.500 -0.030 0.000 1.185 52 K HN 0.670 nan 8.250 nan 0.000 0.425 53 T N 1.983 116.544 114.554 0.012 0.000 2.786 53 T HA 0.348 4.630 4.350 -0.114 0.000 0.283 53 T C -0.314 174.421 174.700 0.057 0.000 0.992 53 T CA -0.666 61.455 62.100 0.035 0.000 0.954 53 T CB 1.167 70.069 68.868 0.057 0.000 0.934 53 T HN 0.703 nan 8.240 nan 0.000 0.440 54 T N -0.041 114.547 114.554 0.058 0.000 2.908 54 T HA 0.886 5.168 4.350 -0.114 0.000 0.290 54 T C -0.262 174.478 174.700 0.066 0.000 1.034 54 T CA -0.808 61.322 62.100 0.051 0.000 1.010 54 T CB 1.862 70.751 68.868 0.034 0.000 1.068 54 T HN 0.655 nan 8.240 nan 0.000 0.481 55 S N -0.277 115.462 115.700 0.065 0.000 2.643 55 S HA 0.493 4.895 4.470 -0.114 0.000 0.270 55 S C 0.788 175.443 174.600 0.092 0.000 1.166 55 S CA -0.147 58.105 58.200 0.086 0.000 0.815 55 S CB 0.830 64.106 63.200 0.126 0.000 1.139 55 S HN 1.210 nan 8.310 nan 0.000 0.472 56 T N -1.294 113.327 114.554 0.110 0.000 3.148 56 T HA 0.175 4.457 4.350 -0.114 0.000 0.253 56 T C 0.866 175.683 174.700 0.195 0.000 1.134 56 T CA 0.464 62.633 62.100 0.113 0.000 1.051 56 T CB -0.616 68.301 68.868 0.083 0.000 0.959 56 T HN 0.557 nan 8.240 nan 0.000 0.525 57 F N 1.735 121.704 119.950 0.033 0.000 2.478 57 F HA 0.544 5.004 4.527 -0.112 0.000 0.260 57 F C 0.617 176.441 175.800 0.040 0.000 0.974 57 F CA -0.699 57.322 58.000 0.034 0.000 1.075 57 F CB 0.354 39.377 39.000 0.039 0.000 1.165 57 F HN -0.100 nan 8.300 nan 0.000 0.692 58 R N 0.514 120.810 120.500 -0.340 0.000 2.807 58 R HA 0.387 4.658 4.340 -0.114 0.000 0.276 58 R C -1.366 174.862 176.300 -0.120 0.000 0.979 58 R CA -0.837 55.015 56.100 -0.414 0.000 0.928 58 R CB 1.962 31.831 30.300 -0.719 0.000 1.191 58 R HN 0.286 nan 8.270 nan 0.000 0.471 59 N N 0.176 118.835 118.700 -0.069 0.000 2.404 59 N HA 0.353 5.025 4.740 -0.114 0.000 0.297 59 N C -1.718 173.843 175.510 0.085 0.000 1.163 59 N CA -0.594 52.462 53.050 0.011 0.000 0.864 59 N CB 1.513 39.996 38.487 -0.008 0.000 1.247 59 N HN 0.389 nan 8.380 nan 0.000 0.510 60 Y N 0.614 120.891 120.300 -0.038 0.000 2.361 60 Y HA 0.309 4.792 4.550 -0.111 0.000 0.328 60 Y C -1.810 174.082 175.900 -0.013 0.000 1.044 60 Y CA -0.883 57.201 58.100 -0.028 0.000 1.085 60 Y CB 1.089 39.542 38.460 -0.012 0.000 1.194 60 Y HN 0.514 nan 8.280 nan 0.000 0.438 61 D N 4.617 124.685 120.400 -0.553 0.000 2.192 61 D HA 0.537 5.109 4.640 -0.114 0.000 0.246 61 D C -1.276 174.708 176.300 -0.527 0.000 1.042 61 D CA -0.167 53.601 54.000 -0.386 0.000 0.847 61 D CB 2.589 43.253 40.800 -0.227 0.000 1.186 61 D HN 0.345 nan 8.370 nan 0.000 0.461 62 V N 2.099 121.888 119.914 -0.208 0.000 2.711 62 V HA 0.318 4.369 4.120 -0.114 0.000 0.304 62 V C -1.745 174.385 176.094 0.059 0.000 1.097 62 V CA -0.651 61.644 62.300 -0.008 0.000 0.906 62 V CB 2.185 34.159 31.823 0.252 0.000 1.015 62 V HN 0.383 nan 8.190 nan 0.000 0.427 63 D N 6.366 126.751 120.400 -0.024 0.000 2.252 63 D HA 0.781 5.353 4.640 -0.114 0.000 0.245 63 D C -0.754 175.392 176.300 -0.257 0.000 1.009 63 D CA 0.298 54.195 54.000 -0.172 0.000 0.870 63 D CB 1.927 42.631 40.800 -0.161 0.000 1.251 63 D HN 0.536 nan 8.370 nan 0.000 0.460 64 F N -2.241 117.556 119.950 -0.255 0.000 2.741 64 F HA 0.560 5.044 4.527 -0.073 0.000 0.311 64 F C -1.044 174.699 175.800 -0.095 0.000 1.149 64 F CA -0.994 56.756 58.000 -0.417 0.000 0.930 64 F CB 1.145 39.859 39.000 -0.477 0.000 1.312 64 F HN -0.027 nan 8.300 nan 0.000 0.450 65 T N 2.093 116.745 114.554 0.163 0.000 2.779 65 T HA 0.531 4.813 4.350 -0.114 0.000 0.280 65 T C -0.484 174.392 174.700 0.293 0.000 0.987 65 T CA -0.623 61.600 62.100 0.204 0.000 0.966 65 T CB 1.601 70.538 68.868 0.115 0.000 0.933 65 T HN 0.641 nan 8.240 nan 0.000 0.442 66 V N 3.408 123.511 119.914 0.315 0.000 2.617 66 V HA 0.329 4.381 4.120 -0.114 0.000 0.304 66 V C 1.636 177.811 176.094 0.135 0.000 1.040 66 V CA 1.632 64.038 62.300 0.175 0.000 1.149 66 V CB 0.140 32.050 31.823 0.146 0.000 0.914 66 V HN 1.282 nan 8.190 nan 0.000 0.487 67 G N 3.646 112.488 108.800 0.071 0.000 2.234 67 G HA2 -0.199 3.692 3.960 -0.114 0.000 0.235 67 G HA3 -0.199 3.692 3.960 -0.114 0.000 0.235 67 G C 0.015 174.961 174.900 0.076 0.000 0.997 67 G CA -0.044 45.097 45.100 0.068 0.000 0.623 67 G HN 0.907 nan 8.290 nan 0.000 0.514 68 V N 1.897 121.881 119.914 0.117 0.000 2.328 68 V HA 0.540 4.591 4.120 -0.114 0.000 0.278 68 V C 0.303 176.524 176.094 0.211 0.000 1.021 68 V CA -0.955 61.428 62.300 0.138 0.000 0.838 68 V CB 1.406 33.312 31.823 0.137 0.000 0.999 68 V HN 0.364 nan 8.190 nan 0.000 0.447 69 E N 4.795 125.082 120.200 0.145 0.000 2.442 69 E HA 0.386 4.668 4.350 -0.114 0.000 0.262 69 E C -0.493 176.264 176.600 0.261 0.000 1.004 69 E CA 0.413 56.891 56.400 0.129 0.000 0.928 69 E CB 0.314 30.035 29.700 0.033 0.000 0.937 69 E HN 0.589 nan 8.360 nan 0.000 0.446 70 F N -0.873 119.101 119.950 0.040 0.000 2.626 70 F HA 0.431 4.899 4.527 -0.099 0.000 0.311 70 F C -0.783 175.068 175.800 0.085 0.000 1.088 70 F CA -1.658 56.385 58.000 0.071 0.000 0.949 70 F CB 1.129 40.191 39.000 0.104 0.000 1.322 70 F HN 0.125 nan 8.300 nan 0.000 0.461 71 D N 2.002 122.515 120.400 0.188 0.000 2.374 71 D HA 0.086 4.658 4.640 -0.114 0.000 0.240 71 D C -0.773 175.672 176.300 0.243 0.000 1.229 71 D CA 0.251 54.337 54.000 0.143 0.000 0.895 71 D CB 0.521 41.430 40.800 0.182 0.000 1.046 71 D HN 0.762 nan 8.370 nan 0.000 0.498 72 E N 4.197 124.425 120.200 0.047 0.000 2.089 72 E HA 0.028 4.310 4.350 -0.114 0.000 0.284 72 E C -1.157 175.590 176.600 0.245 0.000 1.023 72 E CA -0.743 55.775 56.400 0.196 0.000 0.819 72 E CB 0.448 30.173 29.700 0.041 0.000 1.076 72 E HN 0.355 nan 8.360 nan 0.000 0.396 73 Y N 4.476 124.833 120.300 0.095 0.000 2.454 73 Y HA 0.130 4.612 4.550 -0.115 0.000 0.345 73 Y C 0.148 176.071 175.900 0.038 0.000 0.970 73 Y CA -1.296 56.730 58.100 -0.122 0.000 1.204 73 Y CB 0.765 39.134 38.460 -0.151 0.000 1.122 73 Y HN 0.420 nan 8.280 nan 0.000 0.514 74 T N 3.251 117.789 114.554 -0.027 0.000 3.820 74 T HA 0.166 4.448 4.350 -0.114 0.000 0.224 74 T C 0.085 174.673 174.700 -0.186 0.000 0.869 74 T CA -0.846 61.251 62.100 -0.005 0.000 0.932 74 T CB -1.333 67.508 68.868 -0.044 0.000 1.259 74 T HN 0.647 nan 8.240 nan 0.000 0.676 75 K N 1.104 121.273 120.400 -0.385 0.000 2.436 75 K HA 0.281 4.533 4.320 -0.114 0.000 0.275 75 K C 0.979 177.519 176.600 -0.100 0.000 0.999 75 K CA 0.331 56.374 56.287 -0.406 0.000 0.980 75 K CB 0.259 32.463 32.500 -0.494 0.000 0.919 75 K HN 0.472 nan 8.250 nan 0.000 0.484 76 S N 0.387 116.017 115.700 -0.116 0.000 2.929 76 S HA -0.219 4.183 4.470 -0.114 0.000 0.271 76 S C 0.299 174.842 174.600 -0.095 0.000 1.295 76 S CA 1.266 59.416 58.200 -0.083 0.000 1.277 76 S CB -2.134 61.029 63.200 -0.062 0.000 1.557 76 S HN 0.613 nan 8.310 nan 0.000 0.666 77 L N 1.152 122.299 121.223 -0.126 0.000 2.838 77 L HA 0.394 4.666 4.340 -0.114 0.000 0.184 77 L C 2.045 178.847 176.870 -0.114 0.000 1.336 77 L CA 0.330 55.079 54.840 -0.152 0.000 2.330 77 L CB -0.510 41.391 42.059 -0.263 0.000 2.220 77 L HN 0.423 nan 8.230 nan 0.000 1.026 78 D N -1.839 118.491 120.400 -0.117 0.000 2.398 78 D HA -0.035 4.537 4.640 -0.114 0.000 0.210 78 D C -0.168 176.104 176.300 -0.046 0.000 1.094 78 D CA -0.091 53.862 54.000 -0.079 0.000 0.839 78 D CB -0.167 40.581 40.800 -0.087 0.000 0.963 78 D HN 0.309 nan 8.370 nan 0.000 0.506 79 N N 1.007 119.660 118.700 -0.078 0.000 2.738 79 N HA -0.173 4.499 4.740 -0.114 0.000 0.249 79 N C -0.542 175.042 175.510 0.123 0.000 1.047 79 N CA 0.612 53.637 53.050 -0.042 0.000 0.707 79 N CB -1.027 37.466 38.487 0.009 0.000 0.937 79 N HN 0.529 nan 8.380 nan 0.000 0.545 80 R N -0.263 120.281 120.500 0.074 0.000 2.902 80 R HA 0.461 4.733 4.340 -0.114 0.000 0.258 80 R C -0.171 176.161 176.300 0.053 0.000 1.071 80 R CA -0.700 55.457 56.100 0.095 0.000 1.024 80 R CB 1.411 31.744 30.300 0.055 0.000 1.184 80 R HN 0.170 nan 8.270 nan 0.000 0.492 81 H N 0.907 120.066 119.070 0.148 0.000 2.467 81 H HA 0.327 4.814 4.556 -0.114 0.000 0.326 81 H C -0.469 174.883 175.328 0.040 0.000 1.094 81 H CA -0.465 55.645 56.048 0.103 0.000 1.253 81 H CB 1.751 31.524 29.762 0.017 0.000 1.439 81 H HN 0.298 nan 8.280 nan 0.000 0.479 82 V N 0.661 120.642 119.914 0.112 0.000 2.823 82 V HA 0.389 4.441 4.120 -0.114 0.000 0.312 82 V C -0.034 176.018 176.094 -0.069 0.000 1.072 82 V CA -1.242 61.064 62.300 0.010 0.000 0.937 82 V CB 2.407 34.215 31.823 -0.024 0.000 1.013 82 V HN 0.632 nan 8.190 nan 0.000 0.430 83 K N 2.958 123.299 120.400 -0.098 0.000 2.250 83 K HA 0.690 4.942 4.320 -0.114 0.000 0.285 83 K C 0.008 176.452 176.600 -0.261 0.000 1.097 83 K CA -0.002 56.189 56.287 -0.160 0.000 0.913 83 K CB 0.495 32.938 32.500 -0.096 0.000 1.179 83 K HN 1.140 nan 8.250 nan 0.000 0.462 84 A N 4.545 127.064 122.820 -0.501 0.000 2.301 84 A HA 0.514 4.766 4.320 -0.114 0.000 0.312 84 A C -1.296 176.026 177.584 -0.438 0.000 1.182 84 A CA -0.783 50.895 52.037 -0.598 0.000 0.826 84 A CB 0.721 19.119 19.000 -1.005 0.000 1.134 84 A HN 0.677 nan 8.150 nan 0.000 0.501 85 L N 3.447 124.491 121.223 -0.299 0.000 2.406 85 L HA 0.633 4.905 4.340 -0.114 0.000 0.272 85 L C -1.168 175.519 176.870 -0.307 0.000 0.980 85 L CA -0.257 54.472 54.840 -0.185 0.000 0.831 85 L CB 2.020 43.994 42.059 -0.142 0.000 1.253 85 L HN 0.404 nan 8.230 nan 0.000 0.406 86 V N 3.695 123.432 119.914 -0.295 0.000 2.398 86 V HA 0.797 4.848 4.120 -0.114 0.000 0.286 86 V C 0.211 176.103 176.094 -0.337 0.000 1.026 86 V CA -0.080 61.913 62.300 -0.512 0.000 0.868 86 V CB 1.547 32.885 31.823 -0.808 0.000 0.982 86 V HN 0.913 nan 8.190 nan 0.000 0.443 87 T N 0.217 114.557 114.554 -0.356 0.000 2.901 87 T HA 0.632 4.914 4.350 -0.114 0.000 0.293 87 T C -1.107 173.452 174.700 -0.235 0.000 1.084 87 T CA -0.779 61.195 62.100 -0.210 0.000 1.008 87 T CB 1.473 70.281 68.868 -0.100 0.000 1.170 87 T HN 0.445 nan 8.240 nan 0.000 0.509 88 W N 0.966 122.269 121.300 0.005 0.000 2.351 88 W HA 0.483 5.059 4.660 -0.141 0.000 0.311 88 W C 0.356 176.872 176.519 -0.005 0.000 1.168 88 W CA -0.538 56.820 57.345 0.022 0.000 1.200 88 W CB 0.900 30.397 29.460 0.061 0.000 1.221 88 W HN 0.613 nan 8.180 nan 0.000 0.519 89 E N 3.156 123.515 120.200 0.264 0.000 2.101 89 E HA 0.374 4.656 4.350 -0.114 0.000 0.260 89 E C 0.792 177.472 176.600 0.134 0.000 0.897 89 E CA -0.137 56.343 56.400 0.133 0.000 0.744 89 E CB 1.104 30.826 29.700 0.037 0.000 1.140 89 E HN 0.721 nan 8.360 nan 0.000 0.419 90 G N 4.406 113.264 108.800 0.098 0.000 2.629 90 G HA2 -0.352 3.540 3.960 -0.114 0.000 0.313 90 G HA3 -0.352 3.540 3.960 -0.114 0.000 0.313 90 G C 0.229 175.164 174.900 0.058 0.000 1.217 90 G CA 0.472 45.598 45.100 0.043 0.000 0.994 90 G HN 0.594 nan 8.290 nan 0.000 0.549 91 D N 0.559 120.995 120.400 0.059 0.000 2.559 91 D HA 0.455 5.027 4.640 -0.114 0.000 0.234 91 D C 0.107 176.639 176.300 0.386 0.000 1.226 91 D CA 0.089 54.130 54.000 0.069 0.000 0.830 91 D CB 0.823 41.619 40.800 -0.006 0.000 1.028 91 D HN 0.358 nan 8.370 nan 0.000 0.492 92 V N 1.440 121.607 119.914 0.420 0.000 2.417 92 V HA 0.269 4.321 4.120 -0.114 0.000 0.291 92 V C -0.083 176.252 176.094 0.401 0.000 1.024 92 V CA -0.980 61.553 62.300 0.390 0.000 0.861 92 V CB 2.131 33.987 31.823 0.055 0.000 0.985 92 V HN -0.003 nan 8.190 nan 0.000 0.436 93 L N 6.742 128.110 121.223 0.243 0.000 2.278 93 L HA 0.474 4.746 4.340 -0.114 0.000 0.287 93 L C -0.279 176.496 176.870 -0.158 0.000 1.072 93 L CA 0.550 55.237 54.840 -0.254 0.000 0.819 93 L CB 1.147 42.987 42.059 -0.364 0.000 1.176 93 L HN 0.474 nan 8.230 nan 0.000 0.435 94 V N 5.093 124.807 119.914 -0.334 0.000 2.409 94 V HA 0.354 4.406 4.120 -0.114 0.000 0.291 94 V C -0.365 175.321 176.094 -0.681 0.000 1.020 94 V CA -0.652 61.421 62.300 -0.378 0.000 0.848 94 V CB 1.495 33.189 31.823 -0.214 0.000 0.990 94 V HN 0.892 nan 8.190 nan 0.000 0.430 95 C N 6.893 125.567 119.300 -1.043 0.000 2.351 95 C HA 0.830 5.222 4.460 -0.114 0.000 0.326 95 C C -0.087 174.475 174.990 -0.713 0.000 1.272 95 C CA -0.428 57.882 59.018 -1.180 0.000 1.650 95 C CB 0.524 26.876 27.740 -2.313 0.000 2.257 95 C HN 0.852 nan 8.230 nan 0.000 0.505 96 V N 4.960 124.588 119.914 -0.477 0.000 2.417 96 V HA 0.582 4.634 4.120 -0.114 0.000 0.291 96 V C -0.582 175.352 176.094 -0.268 0.000 1.024 96 V CA -0.307 61.814 62.300 -0.299 0.000 0.861 96 V CB 1.368 33.067 31.823 -0.207 0.000 0.985 96 V HN 0.905 nan 8.190 nan 0.000 0.436 97 Q N 3.919 123.605 119.800 -0.190 0.000 2.506 97 Q HA 0.417 4.689 4.340 -0.114 0.000 0.242 97 Q C -0.684 175.259 176.000 -0.095 0.000 1.060 97 Q CA -0.556 55.160 55.803 -0.144 0.000 0.826 97 Q CB 1.439 30.136 28.738 -0.069 0.000 1.169 97 Q HN 0.615 nan 8.270 nan 0.000 0.521 98 K N 1.541 121.879 120.400 -0.104 0.000 2.322 98 K HA 0.600 4.852 4.320 -0.114 0.000 0.283 98 K C 0.248 176.822 176.600 -0.045 0.000 1.042 98 K CA 0.072 56.318 56.287 -0.069 0.000 0.958 98 K CB 1.410 33.868 32.500 -0.071 0.000 0.984 98 K HN 0.782 nan 8.250 nan 0.000 0.473 99 G N 0.957 109.740 108.800 -0.027 0.000 2.392 99 G HA2 -0.080 3.811 3.960 -0.114 0.000 0.260 99 G HA3 -0.080 3.811 3.960 -0.114 0.000 0.260 99 G C 0.323 175.219 174.900 -0.007 0.000 1.226 99 G CA -0.387 44.708 45.100 -0.009 0.000 0.913 99 G HN 0.435 nan 8.290 nan 0.000 0.483 100 E N 0.212 120.413 120.200 0.001 0.000 2.051 100 E HA -0.077 4.205 4.350 -0.114 0.000 0.192 100 E C 0.247 176.841 176.600 -0.009 0.000 0.991 100 E CA 0.861 57.260 56.400 -0.002 0.000 0.799 100 E CB -0.102 29.600 29.700 0.003 0.000 0.748 100 E HN 0.211 nan 8.360 nan 0.000 0.449 101 K N 2.360 122.752 120.400 -0.013 0.000 2.298 101 K HA 0.115 4.367 4.320 -0.114 0.000 0.280 101 K C 0.161 176.753 176.600 -0.013 0.000 1.032 101 K CA -0.032 56.245 56.287 -0.018 0.000 0.958 101 K CB 0.782 33.265 32.500 -0.029 0.000 0.978 101 K HN 0.104 nan 8.250 nan 0.000 0.472 102 E N 1.836 122.030 120.200 -0.010 0.000 2.366 102 E HA 0.036 4.318 4.350 -0.114 0.000 0.266 102 E C 0.112 176.713 176.600 0.001 0.000 1.051 102 E CA -0.189 56.207 56.400 -0.008 0.000 0.884 102 E CB 0.390 30.086 29.700 -0.006 0.000 1.006 102 E HN 0.426 nan 8.360 nan 0.000 0.417 103 N N 1.133 119.831 118.700 -0.003 0.000 2.725 103 N HA -0.231 4.440 4.740 -0.114 0.000 0.249 103 N C -0.206 175.321 175.510 0.028 0.000 1.103 103 N CA 0.816 53.871 53.050 0.007 0.000 0.707 103 N CB -1.141 37.356 38.487 0.017 0.000 1.043 103 N HN 0.451 nan 8.380 nan 0.000 0.553 104 R N 0.530 121.041 120.500 0.018 0.000 2.254 104 R HA 0.584 4.856 4.340 -0.114 0.000 0.318 104 R C 0.646 176.959 176.300 0.022 0.000 1.031 104 R CA 0.383 56.514 56.100 0.052 0.000 0.905 104 R CB 0.549 30.868 30.300 0.032 0.000 1.050 104 R HN 0.288 nan 8.270 nan 0.000 0.456 105 G N 3.585 112.432 108.800 0.079 0.000 2.335 105 G HA2 0.289 4.181 3.960 -0.114 0.000 0.291 105 G HA3 0.289 4.181 3.960 -0.114 0.000 0.291 105 G C -2.097 172.872 174.900 0.115 0.000 1.261 105 G CA -0.461 44.612 45.100 -0.044 0.000 0.871 105 G HN 0.661 nan 8.290 nan 0.000 0.491 106 W N -0.794 120.492 121.300 -0.023 0.000 3.059 106 W HA 0.762 5.348 4.660 -0.123 0.000 0.329 106 W C -1.758 174.752 176.519 -0.015 0.000 1.246 106 W CA -1.181 56.151 57.345 -0.021 0.000 1.190 106 W CB 1.059 30.493 29.460 -0.043 0.000 1.423 106 W HN 0.619 nan 8.180 nan 0.000 0.571 107 K N 1.705 122.382 120.400 0.461 0.000 2.443 107 K HA 0.410 4.662 4.320 -0.114 0.000 0.252 107 K C -1.228 175.752 176.600 0.634 0.000 0.933 107 K CA -0.731 55.812 56.287 0.426 0.000 0.792 107 K CB 3.185 35.844 32.500 0.264 0.000 1.185 107 K HN 0.473 nan 8.250 nan 0.000 0.425 108 Q N 3.222 123.388 119.800 0.610 0.000 2.305 108 Q HA 0.538 4.810 4.340 -0.114 0.000 0.271 108 Q C -2.034 174.275 176.000 0.515 0.000 1.046 108 Q CA -0.794 55.251 55.803 0.403 0.000 0.798 108 Q CB 1.528 30.364 28.738 0.163 0.000 1.286 108 Q HN 0.687 nan 8.270 nan 0.000 0.435 109 W N 3.681 125.055 121.300 0.124 0.000 3.137 109 W HA 0.653 5.243 4.660 -0.117 0.000 0.324 109 W C -1.929 174.665 176.519 0.125 0.000 1.253 109 W CA -1.007 56.431 57.345 0.155 0.000 1.183 109 W CB 0.693 30.239 29.460 0.143 0.000 1.424 109 W HN 0.277 nan 8.180 nan 0.000 0.566 110 I N 2.552 123.258 120.570 0.228 0.000 2.353 110 I HA 0.293 4.395 4.170 -0.114 0.000 0.293 110 I C -0.314 175.966 176.117 0.273 0.000 0.992 110 I CA -1.048 60.321 61.300 0.115 0.000 1.268 110 I CB 1.177 39.245 38.000 0.115 0.000 1.387 110 I HN 0.624 nan 8.210 nan 0.000 0.478 111 E N 3.952 124.324 120.200 0.285 0.000 2.182 111 E HA 0.489 4.771 4.350 -0.114 0.000 0.258 111 E C 0.748 177.495 176.600 0.245 0.000 0.879 111 E CA -0.339 56.217 56.400 0.261 0.000 0.754 111 E CB 1.776 31.590 29.700 0.190 0.000 1.162 111 E HN 0.856 nan 8.360 nan 0.000 0.419 112 G N 4.469 113.380 108.800 0.185 0.000 2.686 112 G HA2 -0.383 3.509 3.960 -0.114 0.000 0.329 112 G HA3 -0.383 3.509 3.960 -0.114 0.000 0.329 112 G C 0.430 175.449 174.900 0.197 0.000 1.187 112 G CA 0.755 45.953 45.100 0.164 0.000 0.965 112 G HN 0.635 nan 8.290 nan 0.000 0.549 113 D N 1.892 122.414 120.400 0.204 0.000 2.440 113 D HA 0.292 4.863 4.640 -0.114 0.000 0.216 113 D C 0.779 177.277 176.300 0.330 0.000 1.150 113 D CA 0.438 54.582 54.000 0.240 0.000 0.832 113 D CB 0.552 41.443 40.800 0.152 0.000 0.992 113 D HN 0.468 nan 8.370 nan 0.000 0.502 114 K N 0.529 121.084 120.400 0.259 0.000 2.385 114 K HA 0.536 4.788 4.320 -0.114 0.000 0.248 114 K C -0.889 175.602 176.600 -0.183 0.000 0.955 114 K CA -0.886 55.460 56.287 0.098 0.000 0.816 114 K CB 2.976 35.419 32.500 -0.095 0.000 1.250 114 K HN -0.098 nan 8.250 nan 0.000 0.434 115 L N 2.414 123.326 121.223 -0.517 0.000 2.307 115 L HA 0.467 4.739 4.340 -0.114 0.000 0.284 115 L C -1.600 174.843 176.870 -0.713 0.000 1.023 115 L CA -0.559 53.822 54.840 -0.764 0.000 0.810 115 L CB 0.543 41.801 42.059 -1.335 0.000 1.231 115 L HN 0.508 nan 8.230 nan 0.000 0.423 116 Y N 5.058 124.886 120.300 -0.787 0.000 2.429 116 Y HA 0.656 5.137 4.550 -0.116 0.000 0.342 116 Y C -0.617 174.758 175.900 -0.875 0.000 1.004 116 Y CA -0.708 56.812 58.100 -0.968 0.000 1.075 116 Y CB 2.045 39.386 38.460 -1.866 0.000 1.214 116 Y HN 0.461 nan 8.280 nan 0.000 0.455 117 L N 3.043 124.066 121.223 -0.332 0.000 2.476 117 L HA 0.528 4.799 4.340 -0.114 0.000 0.269 117 L C -1.282 175.610 176.870 0.037 0.000 0.965 117 L CA -0.575 54.196 54.840 -0.114 0.000 0.845 117 L CB 1.837 43.820 42.059 -0.127 0.000 1.259 117 L HN 0.643 nan 8.230 nan 0.000 0.403 118 E N 5.622 125.957 120.200 0.225 0.000 2.145 118 E HA 0.521 4.803 4.350 -0.114 0.000 0.270 118 E C -1.348 175.337 176.600 0.142 0.000 0.906 118 E CA -0.628 55.893 56.400 0.201 0.000 0.761 118 E CB 2.061 31.950 29.700 0.315 0.000 1.116 118 E HN 0.530 nan 8.360 nan 0.000 0.408 119 L N 2.572 123.780 121.223 -0.023 0.000 2.307 119 L HA 0.454 4.726 4.340 -0.114 0.000 0.284 119 L C 0.143 176.983 176.870 -0.050 0.000 1.023 119 L CA -0.565 54.176 54.840 -0.164 0.000 0.810 119 L CB 1.713 43.288 42.059 -0.806 0.000 1.231 119 L HN 0.543 nan 8.230 nan 0.000 0.423 120 T N -0.851 113.808 114.554 0.174 0.000 2.876 120 T HA 0.658 4.940 4.350 -0.114 0.000 0.289 120 T C -0.887 174.032 174.700 0.365 0.000 1.014 120 T CA -0.784 61.468 62.100 0.254 0.000 0.986 120 T CB 1.810 70.763 68.868 0.142 0.000 1.021 120 T HN 0.658 nan 8.240 nan 0.000 0.458 121 C N 2.377 121.847 119.300 0.284 0.000 2.931 121 C HA 0.771 5.163 4.460 -0.114 0.000 0.370 121 C C 1.338 176.369 174.990 0.069 0.000 1.071 121 C CA 1.099 60.193 59.018 0.127 0.000 1.266 121 C CB 0.336 28.070 27.740 -0.010 0.000 1.691 121 C HN 1.798 nan 8.230 nan 0.000 0.511 122 G N 5.870 114.692 108.800 0.036 0.000 2.629 122 G HA2 -0.287 3.605 3.960 -0.114 0.000 0.313 122 G HA3 -0.287 3.605 3.960 -0.114 0.000 0.313 122 G C 0.329 175.250 174.900 0.035 0.000 1.217 122 G CA 1.229 46.342 45.100 0.022 0.000 0.994 122 G HN 1.394 nan 8.290 nan 0.000 0.549 123 D N 0.807 121.227 120.400 0.034 0.000 2.388 123 D HA 0.272 4.843 4.640 -0.114 0.000 0.221 123 D C 0.555 176.888 176.300 0.056 0.000 1.133 123 D CA 0.336 54.359 54.000 0.039 0.000 0.831 123 D CB 0.245 41.061 40.800 0.027 0.000 0.962 123 D HN 0.411 nan 8.370 nan 0.000 0.502 124 Q N 0.359 120.207 119.800 0.081 0.000 2.312 124 Q HA 0.540 4.812 4.340 -0.114 0.000 0.263 124 Q C -0.747 175.345 176.000 0.155 0.000 0.995 124 Q CA -0.872 55.000 55.803 0.114 0.000 0.853 124 Q CB 2.996 31.809 28.738 0.126 0.000 1.300 124 Q HN -0.017 nan 8.270 nan 0.000 0.448 125 V N 1.386 121.381 119.914 0.135 0.000 2.531 125 V HA 0.355 4.407 4.120 -0.114 0.000 0.301 125 V C -0.474 175.690 176.094 0.116 0.000 1.034 125 V CA -0.936 61.439 62.300 0.125 0.000 0.865 125 V CB 2.026 33.907 31.823 0.097 0.000 0.995 125 V HN 0.927 nan 8.190 nan 0.000 0.424 126 C N 6.779 126.127 119.300 0.080 0.000 2.329 126 C HA 0.740 5.131 4.460 -0.114 0.000 0.329 126 C C 0.098 175.102 174.990 0.022 0.000 1.275 126 C CA -0.597 58.455 59.018 0.057 0.000 1.726 126 C CB 0.424 28.188 27.740 0.040 0.000 2.291 126 C HN 0.983 nan 8.230 nan 0.000 0.514 127 R N 4.345 124.866 120.500 0.035 0.000 2.387 127 R HA 0.525 4.797 4.340 -0.114 0.000 0.314 127 R C -0.797 175.484 176.300 -0.032 0.000 0.958 127 R CA -0.232 55.893 56.100 0.042 0.000 0.846 127 R CB 1.570 31.924 30.300 0.089 0.000 1.147 127 R HN 0.751 nan 8.270 nan 0.000 0.447 128 Q N 1.567 121.329 119.800 -0.063 0.000 2.377 128 Q HA 0.584 4.856 4.340 -0.114 0.000 0.271 128 Q C -1.091 174.788 176.000 -0.202 0.000 1.077 128 Q CA -1.080 54.618 55.803 -0.174 0.000 0.820 128 Q CB 3.262 31.908 28.738 -0.153 0.000 1.347 128 Q HN 0.249 nan 8.270 nan 0.000 0.444 129 V N 2.060 121.754 119.914 -0.367 0.000 2.709 129 V HA 0.550 4.602 4.120 -0.114 0.000 0.308 129 V C -1.249 174.553 176.094 -0.487 0.000 1.062 129 V CA -0.727 61.301 62.300 -0.455 0.000 0.901 129 V CB 1.276 32.836 31.823 -0.439 0.000 1.003 129 V HN 0.584 nan 8.190 nan 0.000 0.425 130 F N 3.060 122.770 119.950 -0.400 0.000 2.507 130 F HA 0.594 5.058 4.527 -0.104 0.000 0.325 130 F C 0.383 176.150 175.800 -0.056 0.000 1.116 130 F CA -0.954 56.941 58.000 -0.176 0.000 0.930 130 F CB 1.912 40.849 39.000 -0.105 0.000 1.146 130 F HN 0.491 nan 8.300 nan 0.000 0.447 131 K N 1.993 122.492 120.400 0.165 0.000 2.098 131 K HA 0.361 4.613 4.320 -0.114 0.000 0.257 131 K C -0.370 176.396 176.600 0.277 0.000 0.999 131 K CA -0.999 55.392 56.287 0.174 0.000 0.924 131 K CB 1.426 33.959 32.500 0.055 0.000 1.028 131 K HN 0.557 nan 8.250 nan 0.000 0.466 132 K N 1.815 122.319 120.400 0.173 0.000 2.368 132 K HA -0.004 4.248 4.320 -0.114 0.000 0.282 132 K C 0.045 176.533 176.600 -0.186 0.000 1.035 132 K CA -0.104 56.079 56.287 -0.175 0.000 0.973 132 K CB 0.647 33.016 32.500 -0.219 0.000 0.957 132 K HN 0.595 nan 8.250 nan 0.000 0.474 133 K N 3.306 123.526 120.400 -0.300 0.000 2.225 133 K HA 0.203 4.455 4.320 -0.114 0.000 0.204 133 K C 0.226 176.674 176.600 -0.253 0.000 1.047 133 K CA 0.594 56.756 56.287 -0.208 0.000 0.970 133 K CB 0.319 32.731 32.500 -0.147 0.000 0.939 133 K HN 0.516 nan 8.250 nan 0.000 0.472 134 L N 1.173 122.170 121.223 -0.377 0.000 2.482 134 L HA 0.371 4.643 4.340 -0.114 0.000 0.263 134 L C -0.982 175.642 176.870 -0.410 0.000 0.957 134 L CA -1.079 53.576 54.840 -0.308 0.000 0.836 134 L CB 2.476 44.407 42.059 -0.213 0.000 1.324 134 L HN -0.177 nan 8.230 nan 0.000 0.406 135 V N -0.492 119.252 119.914 -0.283 0.000 2.925 135 V HA 0.602 4.654 4.120 -0.114 0.000 0.311 135 V C -2.083 173.945 176.094 -0.110 0.000 1.104 135 V CA -1.088 61.086 62.300 -0.210 0.000 0.954 135 V CB 1.497 33.218 31.823 -0.170 0.000 1.022 135 V HN 0.662 nan 8.190 nan 0.000 0.427 136 P HA 0.047 nan 4.420 nan 0.000 0.219 136 P C 0.194 177.475 177.300 -0.032 0.000 1.150 136 P CA 0.996 64.067 63.100 -0.047 0.000 0.814 136 P CB 0.154 31.834 31.700 -0.034 0.000 0.787 137 R N 0.000 120.489 120.500 -0.018 0.000 2.786 137 R HA 0.000 4.272 4.340 -0.114 0.000 0.208 137 R CA 0.000 56.097 56.100 -0.005 0.000 0.921 137 R CB 0.000 30.300 30.300 0.000 0.000 0.687 137 R HN 0.000 nan 8.270 nan 0.000 0.535