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 2rfl_1_A DATA FIRST_RESID 4 DATA SEQUENCE SFPTRVYLLR HAKAAWXXXX XRDFDRGLNE AGFAEAEIIA DLAADRRYRP DATA SEQUENCE DLILSSTAAR CRQTTQAWQR AFNXXIDIVY IDEXYNARSE TYLSLIAAQT DATA SEQUENCE EVQSVXLVGH NPTXEATLEA XIGEDLLHAA LPSGFPTSGL AVLDQXXXXX DATA SEQUENCE XXXNRWRLID FLAP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.837 174.600 0.396 0.000 1.055 4 S CA 0.000 58.280 58.200 0.133 0.000 1.107 4 S CB 0.000 63.225 63.200 0.041 0.000 0.593 5 F N 1.792 121.751 119.950 0.015 0.000 2.561 5 F HA 0.702 5.230 4.527 0.001 0.000 0.313 5 F C -2.658 173.190 175.800 0.080 0.000 1.126 5 F CA -1.936 56.092 58.000 0.046 0.000 0.918 5 F CB 2.095 41.113 39.000 0.030 0.000 1.199 5 F HN 0.225 nan 8.300 nan 0.000 0.444 6 P HA 0.148 nan 4.420 nan 0.000 0.269 6 P C 0.571 177.900 177.300 0.047 0.000 1.215 6 P CA 0.163 63.259 63.100 -0.007 0.000 0.780 6 P CB 0.706 32.416 31.700 0.016 0.000 0.898 7 T N -0.673 113.766 114.554 -0.191 0.000 3.022 7 T HA 0.178 4.528 4.350 0.000 0.000 0.250 7 T C 0.547 175.267 174.700 0.034 0.000 1.060 7 T CA 0.020 62.087 62.100 -0.055 0.000 1.013 7 T CB 0.091 68.859 68.868 -0.166 0.000 0.982 7 T HN 0.286 nan 8.240 nan 0.000 0.508 8 R N 0.587 121.024 120.500 -0.104 0.000 2.538 8 R HA 0.639 4.979 4.340 0.000 0.000 0.292 8 R C -2.113 173.915 176.300 -0.453 0.000 1.008 8 R CA -0.559 55.375 56.100 -0.276 0.000 0.896 8 R CB 2.236 32.293 30.300 -0.405 0.000 1.187 8 R HN 0.120 nan 8.270 nan 0.000 0.440 9 V N 5.682 125.244 119.914 -0.586 0.000 2.384 9 V HA 0.396 4.516 4.120 0.000 0.000 0.287 9 V C -1.021 174.703 176.094 -0.617 0.000 1.020 9 V CA -0.527 61.411 62.300 -0.605 0.000 0.850 9 V CB 1.229 32.592 31.823 -0.766 0.000 0.987 9 V HN 0.655 nan 8.190 nan 0.000 0.436 10 Y N 5.279 125.411 120.300 -0.279 0.000 2.330 10 Y HA 0.646 5.195 4.550 -0.000 0.000 0.336 10 Y C 0.068 175.819 175.900 -0.249 0.000 1.036 10 Y CA -0.791 57.147 58.100 -0.269 0.000 1.125 10 Y CB 1.415 39.703 38.460 -0.287 0.000 1.194 10 Y HN 0.387 nan 8.280 nan 0.000 0.469 11 L N 5.608 126.815 121.223 -0.027 0.000 2.345 11 L HA 0.417 4.757 4.340 0.000 0.000 0.274 11 L C -1.280 175.643 176.870 0.089 0.000 0.999 11 L CA -0.728 54.116 54.840 0.007 0.000 0.849 11 L CB 1.414 43.548 42.059 0.125 0.000 1.220 11 L HN 0.452 nan 8.230 nan 0.000 0.422 12 L N 4.558 125.751 121.223 -0.051 0.000 2.319 12 L HA 0.502 4.843 4.340 0.000 0.000 0.281 12 L C -0.080 176.752 176.870 -0.063 0.000 1.005 12 L CA -0.196 54.614 54.840 -0.049 0.000 0.828 12 L CB 1.461 43.364 42.059 -0.261 0.000 1.227 12 L HN 0.522 nan 8.230 nan 0.000 0.415 13 R N 2.443 122.978 120.500 0.059 0.000 2.441 13 R HA 0.312 4.652 4.340 0.000 0.000 0.284 13 R C -0.441 175.788 176.300 -0.119 0.000 1.070 13 R CA -0.482 55.560 56.100 -0.098 0.000 1.047 13 R CB 0.482 30.755 30.300 -0.045 0.000 1.016 13 R HN 0.869 nan 8.270 nan 0.000 0.477 14 H N 1.653 120.657 119.070 -0.109 0.000 2.852 14 H HA 0.281 4.837 4.556 -0.000 0.000 0.362 14 H C -0.178 175.119 175.328 -0.051 0.000 1.122 14 H CA -0.114 55.862 56.048 -0.119 0.000 1.419 14 H CB 0.462 30.089 29.762 -0.225 0.000 1.401 14 H HN 0.710 nan 8.280 nan 0.000 0.609 15 A N 2.188 125.050 122.820 0.070 0.000 2.346 15 A HA 0.157 4.477 4.320 0.000 0.000 0.255 15 A C 0.331 177.954 177.584 0.064 0.000 1.113 15 A CA -0.436 51.618 52.037 0.029 0.000 0.798 15 A CB -0.080 18.925 19.000 0.009 0.000 1.073 15 A HN 0.900 nan 8.150 nan 0.000 0.502 16 K N 0.109 120.512 120.400 0.005 0.000 2.472 16 K HA 0.327 4.647 4.320 0.000 0.000 0.280 16 K C 0.036 176.605 176.600 -0.052 0.000 1.028 16 K CA 0.394 56.681 56.287 -0.001 0.000 1.045 16 K CB 0.067 32.573 32.500 0.010 0.000 0.902 16 K HN 0.736 nan 8.250 nan 0.000 0.478 17 A N 3.338 126.114 122.820 -0.073 0.000 2.294 17 A HA 0.710 5.030 4.320 0.000 0.000 0.330 17 A C -0.614 176.827 177.584 -0.237 0.000 1.133 17 A CA -0.536 51.390 52.037 -0.185 0.000 0.836 17 A CB 1.354 20.208 19.000 -0.243 0.000 1.190 17 A HN 0.867 nan 8.150 nan 0.000 0.492 18 A N -0.124 122.577 122.820 -0.197 0.000 2.248 18 A HA 0.707 5.027 4.320 0.000 0.000 0.316 18 A C -0.672 176.805 177.584 -0.179 0.000 1.101 18 A CA -0.500 51.475 52.037 -0.104 0.000 0.875 18 A CB 0.217 19.223 19.000 0.010 0.000 1.207 18 A HN 0.825 nan 8.150 nan 0.000 0.504 26 D N 3.205 123.681 120.400 0.126 0.000 2.123 26 D HA -0.223 4.417 4.640 0.000 0.000 0.196 26 D C 1.187 177.522 176.300 0.058 0.000 0.992 26 D CA 1.847 55.917 54.000 0.116 0.000 0.833 26 D CB 0.075 40.987 40.800 0.186 0.000 0.954 26 D HN 0.506 nan 8.370 nan 0.000 0.455 27 F N 1.290 121.156 119.950 -0.140 0.000 2.111 27 F HA -0.231 4.296 4.527 -0.000 0.000 0.300 27 F C 1.423 177.053 175.800 -0.282 0.000 1.088 27 F CA 1.848 59.574 58.000 -0.458 0.000 1.243 27 F CB -0.287 38.417 39.000 -0.492 0.000 0.996 27 F HN -0.039 nan 8.300 nan 0.000 0.483 28 D N 0.278 120.591 120.400 -0.144 0.000 2.336 28 D HA 0.025 4.665 4.640 0.000 0.000 0.229 28 D C 0.535 176.733 176.300 -0.171 0.000 1.061 28 D CA 0.254 54.143 54.000 -0.184 0.000 0.875 28 D CB -0.297 40.482 40.800 -0.035 0.000 0.904 28 D HN 0.289 nan 8.370 nan 0.000 0.525 29 R N 0.108 120.500 120.500 -0.181 0.000 2.594 29 R HA 0.459 4.800 4.340 0.000 0.000 0.272 29 R C 0.947 177.124 176.300 -0.205 0.000 1.074 29 R CA -0.051 55.954 56.100 -0.158 0.000 1.105 29 R CB 0.869 31.068 30.300 -0.168 0.000 1.008 29 R HN -0.026 nan 8.270 nan 0.000 0.472 30 G N 1.629 110.332 108.800 -0.162 0.000 2.521 30 G HA2 0.439 4.399 3.960 0.000 0.000 0.323 30 G HA3 0.439 4.399 3.960 0.000 0.000 0.323 30 G C -0.519 174.223 174.900 -0.263 0.000 1.211 30 G CA -0.942 44.047 45.100 -0.185 0.000 0.979 30 G HN 0.328 nan 8.290 nan 0.000 0.490 31 L N 1.626 122.583 121.223 -0.444 0.000 2.367 31 L HA 0.192 4.532 4.340 0.000 0.000 0.275 31 L C 0.657 177.255 176.870 -0.454 0.000 1.129 31 L CA -1.014 53.447 54.840 -0.632 0.000 0.839 31 L CB 0.579 41.869 42.059 -1.282 0.000 1.133 31 L HN 0.695 nan 8.230 nan 0.000 0.453 32 N N 2.325 120.910 118.700 -0.192 0.000 2.322 32 N HA 0.032 4.772 4.740 0.000 0.000 0.270 32 N C 0.585 176.197 175.510 0.170 0.000 1.286 32 N CA -0.437 52.629 53.050 0.026 0.000 0.948 32 N CB 0.442 38.953 38.487 0.040 0.000 1.164 32 N HN 0.394 nan 8.380 nan 0.000 0.551 33 E N -0.060 120.271 120.200 0.218 0.000 2.023 33 E HA -0.160 4.190 4.350 0.000 0.000 0.196 33 E C 1.844 178.555 176.600 0.185 0.000 1.003 33 E CA 2.064 58.607 56.400 0.238 0.000 0.809 33 E CB -1.166 28.619 29.700 0.143 0.000 0.755 33 E HN 0.738 nan 8.360 nan 0.000 0.449 34 A N 1.350 124.239 122.820 0.115 0.000 1.902 34 A HA -0.088 4.232 4.320 0.000 0.000 0.217 34 A C 2.527 180.159 177.584 0.080 0.000 1.181 34 A CA 2.122 54.212 52.037 0.089 0.000 0.623 34 A CB -1.255 17.787 19.000 0.070 0.000 0.818 34 A HN 0.341 nan 8.150 nan 0.000 0.443 35 G N -0.948 107.880 108.800 0.045 0.000 2.491 35 G HA2 -0.257 3.703 3.960 0.000 0.000 0.218 35 G HA3 -0.257 3.703 3.960 0.000 0.000 0.218 35 G C 1.342 176.236 174.900 -0.010 0.000 1.180 35 G CA 1.261 46.351 45.100 -0.018 0.000 0.774 35 G HN 0.390 nan 8.290 nan 0.000 0.562 36 F N 1.824 121.792 119.950 0.030 0.000 2.154 36 F HA -0.035 4.492 4.527 -0.000 0.000 0.301 36 F C 3.010 178.821 175.800 0.017 0.000 1.087 36 F CA 0.984 58.998 58.000 0.023 0.000 1.274 36 F CB -0.497 38.511 39.000 0.013 0.000 1.009 36 F HN 0.264 nan 8.300 nan 0.000 0.485 37 A N -0.600 122.352 122.820 0.219 0.000 1.897 37 A HA -0.138 4.182 4.320 0.000 0.000 0.215 37 A C 2.156 179.788 177.584 0.079 0.000 1.181 37 A CA 1.440 53.548 52.037 0.119 0.000 0.620 37 A CB -0.684 18.366 19.000 0.084 0.000 0.821 37 A HN 0.386 nan 8.150 nan 0.000 0.443 38 E N -0.208 120.039 120.200 0.077 0.000 2.051 38 E HA -0.141 4.209 4.350 0.000 0.000 0.192 38 E C 2.316 178.952 176.600 0.060 0.000 0.991 38 E CA 1.030 57.465 56.400 0.058 0.000 0.799 38 E CB -0.263 29.473 29.700 0.060 0.000 0.748 38 E HN 0.599 nan 8.360 nan 0.000 0.449 39 A N 1.047 123.919 122.820 0.087 0.000 1.933 39 A HA -0.245 4.075 4.320 0.000 0.000 0.218 39 A C 1.992 179.601 177.584 0.041 0.000 1.175 39 A CA 1.664 53.770 52.037 0.115 0.000 0.628 39 A CB -0.421 18.671 19.000 0.154 0.000 0.814 39 A HN 0.206 nan 8.150 nan 0.000 0.444 40 E N -0.399 119.824 120.200 0.038 0.000 2.038 40 E HA -0.197 4.153 4.350 0.000 0.000 0.195 40 E C 1.703 178.247 176.600 -0.093 0.000 1.000 40 E CA 1.550 57.928 56.400 -0.037 0.000 0.803 40 E CB -0.245 29.453 29.700 -0.004 0.000 0.750 40 E HN 0.466 nan 8.360 nan 0.000 0.448 41 I N 0.978 121.519 120.570 -0.048 0.000 2.151 41 I HA -0.305 3.865 4.170 0.000 0.000 0.243 41 I C 2.086 178.146 176.117 -0.095 0.000 1.080 41 I CA 1.135 62.399 61.300 -0.060 0.000 1.339 41 I CB -0.545 37.443 38.000 -0.020 0.000 1.039 41 I HN 0.297 nan 8.210 nan 0.000 0.409 42 I N 0.244 120.772 120.570 -0.071 0.000 2.193 42 I HA -0.217 3.953 4.170 0.000 0.000 0.240 42 I C 2.721 178.678 176.117 -0.267 0.000 1.084 42 I CA 1.474 62.733 61.300 -0.068 0.000 1.365 42 I CB -1.846 36.191 38.000 0.061 0.000 1.064 42 I HN 0.185 nan 8.210 nan 0.000 0.410 43 A N 1.254 123.767 122.820 -0.511 0.000 1.894 43 A HA -0.324 3.996 4.320 0.000 0.000 0.220 43 A C 2.052 179.230 177.584 -0.676 0.000 1.237 43 A CA 2.699 54.069 52.037 -1.112 0.000 0.660 43 A CB -1.072 17.333 19.000 -0.992 0.000 0.835 43 A HN 0.397 nan 8.150 nan 0.000 0.461 44 D N -0.803 119.342 120.400 -0.425 0.000 2.133 44 D HA -0.133 4.507 4.640 0.000 0.000 0.195 44 D C 1.771 177.899 176.300 -0.286 0.000 0.997 44 D CA 1.064 54.860 54.000 -0.339 0.000 0.840 44 D CB -0.395 40.267 40.800 -0.229 0.000 0.947 44 D HN 0.248 nan 8.370 nan 0.000 0.452 45 L N 0.703 121.795 121.223 -0.217 0.000 2.079 45 L HA -0.127 4.213 4.340 0.000 0.000 0.210 45 L C 2.185 178.946 176.870 -0.181 0.000 1.081 45 L CA 1.427 56.173 54.840 -0.157 0.000 0.752 45 L CB -1.195 40.816 42.059 -0.080 0.000 0.896 45 L HN -0.036 nan 8.230 nan 0.000 0.433 46 A N -0.790 121.913 122.820 -0.195 0.000 1.832 46 A HA -0.081 4.239 4.320 0.000 0.000 0.214 46 A C 2.309 179.884 177.584 -0.015 0.000 1.200 46 A CA 1.645 53.661 52.037 -0.034 0.000 0.610 46 A CB -1.115 17.857 19.000 -0.046 0.000 0.842 46 A HN 0.414 nan 8.150 nan 0.000 0.444 47 A N -0.696 121.996 122.820 -0.214 0.000 2.259 47 A HA -0.109 4.211 4.320 0.000 0.000 0.212 47 A C 1.637 179.043 177.584 -0.297 0.000 1.178 47 A CA 1.964 53.715 52.037 -0.477 0.000 0.734 47 A CB -0.590 17.474 19.000 -1.561 0.000 0.774 47 A HN 0.573 nan 8.150 nan 0.000 0.481 48 D N -0.411 119.827 120.400 -0.270 0.000 2.149 48 D HA -0.035 4.605 4.640 0.000 0.000 0.206 48 D C 1.897 178.061 176.300 -0.227 0.000 0.967 48 D CA 0.864 54.731 54.000 -0.222 0.000 0.848 48 D CB -0.043 40.635 40.800 -0.202 0.000 0.998 48 D HN 0.244 nan 8.370 nan 0.000 0.474 49 R N -0.050 120.234 120.500 -0.359 0.000 2.307 49 R HA 0.256 4.596 4.340 0.000 0.000 0.199 49 R C 0.363 176.417 176.300 -0.410 0.000 1.000 49 R CA 0.116 55.875 56.100 -0.568 0.000 1.023 49 R CB 0.036 29.575 30.300 -1.268 0.000 0.908 49 R HN 0.035 nan 8.270 nan 0.000 0.473 50 R N -0.720 119.684 120.500 -0.160 0.000 3.654 50 R HA -0.177 4.163 4.340 0.000 0.000 0.302 50 R C -1.042 175.444 176.300 0.309 0.000 1.166 50 R CA 0.434 56.591 56.100 0.095 0.000 0.810 50 R CB -2.354 27.990 30.300 0.073 0.000 1.323 50 R HN 0.233 nan 8.270 nan 0.000 0.478 51 Y N 1.145 121.587 120.300 0.237 0.000 2.889 51 Y HA 0.149 4.699 4.550 0.000 0.000 0.367 51 Y C 1.399 177.238 175.900 -0.101 0.000 1.197 51 Y CA -0.451 57.746 58.100 0.162 0.000 1.993 51 Y CB -0.291 38.259 38.460 0.149 0.000 2.112 51 Y HN -0.048 nan 8.280 nan 0.000 0.413 52 R N 3.206 123.779 120.500 0.121 0.000 2.221 52 R HA 0.316 4.656 4.340 0.000 0.000 0.327 52 R C -2.860 173.360 176.300 -0.133 0.000 1.033 52 R CA -1.542 54.420 56.100 -0.230 0.000 0.887 52 R CB 0.745 31.039 30.300 -0.011 0.000 1.057 52 R HN 0.125 nan 8.270 nan 0.000 0.455 53 P HA 0.233 nan 4.420 nan 0.000 0.290 53 P C -0.671 176.574 177.300 -0.091 0.000 1.275 53 P CA -0.569 62.489 63.100 -0.071 0.000 0.841 53 P CB 1.310 32.921 31.700 -0.149 0.000 1.042 54 D N 0.806 121.185 120.400 -0.034 0.000 2.097 54 D HA -0.047 4.593 4.640 0.000 0.000 0.197 54 D C 0.548 176.813 176.300 -0.059 0.000 0.984 54 D CA 1.503 55.481 54.000 -0.036 0.000 0.826 54 D CB -0.110 40.682 40.800 -0.014 0.000 0.973 54 D HN 0.195 nan 8.370 nan 0.000 0.460 55 L N 0.338 121.517 121.223 -0.074 0.000 2.385 55 L HA 0.428 4.769 4.340 0.000 0.000 0.273 55 L C -1.307 175.473 176.870 -0.152 0.000 0.990 55 L CA -0.554 54.225 54.840 -0.100 0.000 0.821 55 L CB 1.912 43.925 42.059 -0.077 0.000 1.279 55 L HN -0.201 nan 8.230 nan 0.000 0.412 56 I N 6.105 126.556 120.570 -0.198 0.000 2.330 56 I HA 0.359 4.530 4.170 0.000 0.000 0.289 56 I C -0.794 175.144 176.117 -0.299 0.000 1.001 56 I CA -0.388 60.750 61.300 -0.270 0.000 1.193 56 I CB 1.299 39.115 38.000 -0.308 0.000 1.345 56 I HN 0.447 nan 8.210 nan 0.000 0.461 57 L N 5.888 126.938 121.223 -0.288 0.000 2.287 57 L HA 0.532 4.872 4.340 0.000 0.000 0.287 57 L C 0.045 176.722 176.870 -0.321 0.000 1.022 57 L CA -0.189 54.477 54.840 -0.291 0.000 0.814 57 L CB 1.509 43.431 42.059 -0.228 0.000 1.217 57 L HN 0.551 nan 8.230 nan 0.000 0.420 58 S N 1.636 117.144 115.700 -0.320 0.000 2.548 58 S HA 0.483 4.953 4.470 0.000 0.000 0.286 58 S C -0.279 174.306 174.600 -0.026 0.000 1.098 58 S CA -0.446 57.627 58.200 -0.212 0.000 0.930 58 S CB 1.967 65.051 63.200 -0.194 0.000 1.070 58 S HN 0.555 nan 8.310 nan 0.000 0.480 59 S N 1.595 117.312 115.700 0.028 0.000 2.560 59 S HA 0.067 4.537 4.470 0.000 0.000 0.276 59 S C 1.580 176.333 174.600 0.254 0.000 1.350 59 S CA 0.548 58.865 58.200 0.196 0.000 1.024 59 S CB 0.503 63.908 63.200 0.341 0.000 0.864 59 S HN 0.903 nan 8.310 nan 0.000 0.536 60 T N -0.034 114.685 114.554 0.276 0.000 3.088 60 T HA 0.285 4.635 4.350 0.000 0.000 0.259 60 T C 0.643 175.297 174.700 -0.078 0.000 1.122 60 T CA 0.276 62.487 62.100 0.185 0.000 1.095 60 T CB -0.137 68.903 68.868 0.286 0.000 0.930 60 T HN 0.665 nan 8.240 nan 0.000 0.508 61 A N 1.262 123.981 122.820 -0.168 0.000 2.520 61 A HA 0.661 4.981 4.320 0.000 0.000 0.245 61 A C 1.942 179.132 177.584 -0.656 0.000 1.072 61 A CA 0.171 51.667 52.037 -0.902 0.000 0.761 61 A CB -0.341 18.353 19.000 -0.509 0.000 1.004 61 A HN 0.549 nan 8.150 nan 0.000 0.499 62 A N 3.320 125.660 122.820 -0.799 0.000 1.909 62 A HA -0.300 4.020 4.320 0.000 0.000 0.221 62 A C 2.155 179.542 177.584 -0.330 0.000 1.223 62 A CA 2.329 54.094 52.037 -0.454 0.000 0.658 62 A CB -0.660 18.104 19.000 -0.393 0.000 0.831 62 A HN 1.092 nan 8.150 nan 0.000 0.462 63 R N -1.166 119.114 120.500 -0.367 0.000 2.249 63 R HA -0.120 4.221 4.340 0.000 0.000 0.230 63 R C 1.851 177.996 176.300 -0.259 0.000 1.121 63 R CA 1.742 57.641 56.100 -0.335 0.000 0.997 63 R CB -0.993 29.042 30.300 -0.443 0.000 0.867 63 R HN 0.488 nan 8.270 nan 0.000 0.465 64 C N 0.109 119.264 119.300 -0.241 0.000 2.524 64 C HA 0.263 4.723 4.460 0.000 0.000 0.284 64 C C 2.613 177.578 174.990 -0.041 0.000 1.346 64 C CA -0.126 58.806 59.018 -0.144 0.000 1.739 64 C CB -0.420 27.231 27.740 -0.149 0.000 2.119 64 C HN 0.526 nan 8.230 nan 0.000 0.501 65 R N 0.818 121.284 120.500 -0.057 0.000 2.094 65 R HA -0.206 4.134 4.340 0.000 0.000 0.239 65 R C 2.240 178.556 176.300 0.028 0.000 1.137 65 R CA 1.810 57.907 56.100 -0.006 0.000 0.943 65 R CB -0.414 29.778 30.300 -0.180 0.000 0.850 65 R HN 0.653 nan 8.270 nan 0.000 0.433 66 Q N -0.568 119.220 119.800 -0.019 0.000 2.050 66 Q HA -0.109 4.232 4.340 0.000 0.000 0.202 66 Q C 2.150 178.202 176.000 0.087 0.000 0.980 66 Q CA 1.978 57.810 55.803 0.049 0.000 0.840 66 Q CB -0.181 28.553 28.738 -0.007 0.000 0.898 66 Q HN 0.329 nan 8.270 nan 0.000 0.424 67 T N 0.547 115.118 114.554 0.030 0.000 2.624 67 T HA -0.235 4.115 4.350 0.000 0.000 0.268 67 T C 1.977 176.797 174.700 0.201 0.000 1.041 67 T CA 1.933 64.095 62.100 0.103 0.000 1.159 67 T CB -0.689 68.215 68.868 0.060 0.000 0.863 67 T HN 0.342 nan 8.240 nan 0.000 0.434 68 T N 2.138 116.764 114.554 0.120 0.000 2.684 68 T HA -0.157 4.193 4.350 0.000 0.000 0.267 68 T C 2.174 177.010 174.700 0.225 0.000 1.036 68 T CA 1.420 63.590 62.100 0.118 0.000 1.148 68 T CB -0.435 68.471 68.868 0.063 0.000 0.863 68 T HN 0.515 nan 8.240 nan 0.000 0.436 69 Q N 0.524 120.442 119.800 0.198 0.000 2.217 69 Q HA -0.147 4.193 4.340 0.000 0.000 0.209 69 Q C 2.616 178.738 176.000 0.204 0.000 0.988 69 Q CA 1.446 57.359 55.803 0.184 0.000 0.878 69 Q CB -0.359 28.467 28.738 0.147 0.000 0.909 69 Q HN 0.581 nan 8.270 nan 0.000 0.424 70 A N 0.304 123.274 122.820 0.250 0.000 1.877 70 A HA -0.189 4.131 4.320 0.000 0.000 0.216 70 A C 1.519 179.205 177.584 0.171 0.000 1.186 70 A CA 1.292 53.446 52.037 0.195 0.000 0.620 70 A CB -1.013 18.101 19.000 0.190 0.000 0.822 70 A HN 0.491 nan 8.150 nan 0.000 0.443 71 W N 0.033 121.392 121.300 0.098 0.000 2.338 71 W HA -0.179 4.482 4.660 0.001 0.000 0.304 71 W C 2.612 179.249 176.519 0.196 0.000 1.212 71 W CA 1.573 59.012 57.345 0.157 0.000 1.264 71 W CB -0.770 28.717 29.460 0.045 0.000 1.142 71 W HN 0.436 nan 8.180 nan 0.000 0.512 72 Q N -0.358 119.637 119.800 0.324 0.000 2.152 72 Q HA -0.266 4.074 4.340 0.000 0.000 0.206 72 Q C 2.204 178.309 176.000 0.174 0.000 0.985 72 Q CA 1.842 57.773 55.803 0.213 0.000 0.863 72 Q CB -0.310 28.519 28.738 0.152 0.000 0.904 72 Q HN 0.218 nan 8.270 nan 0.000 0.422 73 R N 0.032 120.612 120.500 0.133 0.000 2.057 73 R HA -0.051 4.289 4.340 0.000 0.000 0.229 73 R C 2.145 178.446 176.300 0.001 0.000 1.136 73 R CA 1.323 57.456 56.100 0.054 0.000 0.952 73 R CB -0.467 29.849 30.300 0.028 0.000 0.848 73 R HN 0.258 nan 8.270 nan 0.000 0.430 74 A N -0.872 121.924 122.820 -0.040 0.000 1.986 74 A HA -0.157 4.164 4.320 0.000 0.000 0.220 74 A C 1.639 179.015 177.584 -0.346 0.000 1.171 74 A CA 1.497 53.382 52.037 -0.254 0.000 0.640 74 A CB -0.423 18.322 19.000 -0.425 0.000 0.811 74 A HN 0.400 nan 8.150 nan 0.000 0.451 75 F N -2.021 117.903 119.950 -0.044 0.000 2.752 75 F HA 0.277 4.804 4.527 0.001 0.000 0.310 75 F C 1.020 176.820 175.800 0.001 0.000 1.097 75 F CA -0.289 57.703 58.000 -0.015 0.000 1.238 75 F CB 0.091 39.107 39.000 0.026 0.000 1.061 75 F HN 0.096 nan 8.300 nan 0.000 0.591 80 D N 6.508 126.877 120.400 -0.051 0.000 2.417 80 D HA 0.323 4.963 4.640 0.000 0.000 0.250 80 D C -0.458 175.778 176.300 -0.106 0.000 1.166 80 D CA 0.542 54.506 54.000 -0.059 0.000 0.881 80 D CB 1.532 42.300 40.800 -0.053 0.000 1.164 80 D HN 0.352 nan 8.370 nan 0.000 0.467 81 I N 1.165 121.664 120.570 -0.118 0.000 2.533 81 I HA 0.460 4.630 4.170 0.000 0.000 0.290 81 I C -1.071 174.875 176.117 -0.285 0.000 1.056 81 I CA -0.856 60.302 61.300 -0.236 0.000 1.057 81 I CB 1.724 39.565 38.000 -0.265 0.000 1.240 81 I HN 0.014 nan 8.210 nan 0.000 0.423 82 V N 4.199 123.877 119.914 -0.393 0.000 2.656 82 V HA 0.608 4.728 4.120 0.000 0.000 0.307 82 V C -1.491 174.328 176.094 -0.460 0.000 1.051 82 V CA -0.634 61.483 62.300 -0.304 0.000 0.893 82 V CB 1.524 33.260 31.823 -0.144 0.000 0.999 82 V HN 0.673 nan 8.190 nan 0.000 0.426 83 Y N 3.914 124.201 120.300 -0.021 0.000 2.341 83 Y HA 0.767 5.317 4.550 0.000 0.000 0.337 83 Y C 0.187 176.091 175.900 0.007 0.000 1.014 83 Y CA -1.043 57.050 58.100 -0.010 0.000 1.111 83 Y CB 1.895 40.356 38.460 0.002 0.000 1.194 83 Y HN 0.583 nan 8.280 nan 0.000 0.462 84 I N 3.579 124.247 120.570 0.163 0.000 2.517 84 I HA 0.142 4.312 4.170 0.000 0.000 0.280 84 I C 0.029 176.234 176.117 0.147 0.000 1.061 84 I CA -0.429 60.934 61.300 0.105 0.000 1.091 84 I CB 1.608 39.629 38.000 0.035 0.000 1.205 84 I HN 0.701 nan 8.210 nan 0.000 0.459 85 D N 3.184 123.669 120.400 0.143 0.000 2.158 85 D HA -0.161 4.480 4.640 0.000 0.000 0.197 85 D C 0.971 177.376 176.300 0.176 0.000 0.995 85 D CA 1.630 55.725 54.000 0.158 0.000 0.846 85 D CB 0.415 41.254 40.800 0.066 0.000 0.941 85 D HN 0.552 nan 8.370 nan 0.000 0.456 89 N N 2.831 121.052 118.700 -0.798 0.000 2.667 89 N HA -0.144 4.596 4.740 0.000 0.000 0.263 89 N C -0.853 174.523 175.510 -0.225 0.000 1.038 89 N CA 1.025 53.746 53.050 -0.549 0.000 0.749 89 N CB -0.430 37.691 38.487 -0.611 0.000 0.892 89 N HN 0.946 nan 8.380 nan 0.000 0.546 90 A N 1.106 123.844 122.820 -0.137 0.000 2.425 90 A HA 0.238 4.558 4.320 0.000 0.000 0.249 90 A C 1.469 179.005 177.584 -0.081 0.000 1.084 90 A CA 0.090 52.096 52.037 -0.052 0.000 0.781 90 A CB 0.396 19.385 19.000 -0.018 0.000 1.019 90 A HN 0.592 nan 8.150 nan 0.000 0.490 91 R N 1.363 121.834 120.500 -0.048 0.000 2.237 91 R HA -0.030 4.310 4.340 0.000 0.000 0.219 91 R C 0.309 176.574 176.300 -0.057 0.000 1.080 91 R CA 1.161 57.232 56.100 -0.049 0.000 0.995 91 R CB -0.732 29.550 30.300 -0.030 0.000 0.875 91 R HN 0.618 nan 8.270 nan 0.000 0.462 92 S N 1.115 116.773 115.700 -0.070 0.000 2.651 92 S HA 0.138 4.608 4.470 0.000 0.000 0.291 92 S C 0.756 175.274 174.600 -0.136 0.000 1.141 92 S CA -0.956 57.194 58.200 -0.083 0.000 1.027 92 S CB 1.991 65.154 63.200 -0.062 0.000 1.043 92 S HN 0.349 nan 8.310 nan 0.000 0.530 93 E N 0.342 120.472 120.200 -0.117 0.000 2.285 93 E HA 0.012 4.362 4.350 0.000 0.000 0.194 93 E C 0.776 177.254 176.600 -0.204 0.000 0.997 93 E CA 0.882 57.200 56.400 -0.136 0.000 0.845 93 E CB -0.245 29.404 29.700 -0.084 0.000 0.782 93 E HN 0.745 nan 8.360 nan 0.000 0.491 94 T N -3.068 111.359 114.554 -0.211 0.000 2.838 94 T HA 0.349 4.699 4.350 0.000 0.000 0.292 94 T C -0.483 174.055 174.700 -0.269 0.000 1.113 94 T CA -0.889 61.059 62.100 -0.253 0.000 1.008 94 T CB 0.872 69.677 68.868 -0.104 0.000 1.259 94 T HN 0.022 nan 8.240 nan 0.000 0.520 95 Y N -0.028 120.247 120.300 -0.042 0.000 2.555 95 Y HA 0.460 5.010 4.550 -0.000 0.000 0.259 95 Y C 1.815 177.690 175.900 -0.041 0.000 1.179 95 Y CA -0.853 57.221 58.100 -0.043 0.000 1.230 95 Y CB -0.566 37.857 38.460 -0.062 0.000 1.146 95 Y HN 0.492 nan 8.280 nan 0.000 0.526 96 L N -0.918 120.354 121.223 0.081 0.000 2.129 96 L HA -0.289 4.051 4.340 0.000 0.000 0.212 96 L C 2.187 179.098 176.870 0.069 0.000 1.087 96 L CA 1.590 56.466 54.840 0.059 0.000 0.757 96 L CB -0.260 41.832 42.059 0.055 0.000 0.896 96 L HN 0.173 nan 8.230 nan 0.000 0.434 97 S N -0.543 115.198 115.700 0.068 0.000 2.387 97 S HA -0.067 4.404 4.470 0.000 0.000 0.226 97 S C 1.894 176.526 174.600 0.054 0.000 1.026 97 S CA 0.784 59.019 58.200 0.060 0.000 0.972 97 S CB -0.148 63.084 63.200 0.052 0.000 0.814 97 S HN 0.314 nan 8.310 nan 0.000 0.477 98 L N 0.987 122.245 121.223 0.058 0.000 2.079 98 L HA -0.148 4.192 4.340 0.000 0.000 0.210 98 L C 2.149 179.020 176.870 0.003 0.000 1.081 98 L CA 1.241 56.094 54.840 0.022 0.000 0.752 98 L CB -0.671 41.390 42.059 0.003 0.000 0.896 98 L HN 0.331 nan 8.230 nan 0.000 0.433 99 I N -0.085 120.489 120.570 0.008 0.000 2.110 99 I HA -0.265 3.905 4.170 0.000 0.000 0.236 99 I C 2.795 178.945 176.117 0.055 0.000 1.068 99 I CA 1.375 62.672 61.300 -0.004 0.000 1.333 99 I CB -0.460 37.510 38.000 -0.050 0.000 1.054 99 I HN 0.162 nan 8.210 nan 0.000 0.402 100 A N 0.612 123.487 122.820 0.092 0.000 1.969 100 A HA -0.111 4.210 4.320 0.000 0.000 0.218 100 A C 2.508 180.146 177.584 0.089 0.000 1.169 100 A CA 1.550 53.660 52.037 0.122 0.000 0.635 100 A CB -0.880 18.195 19.000 0.124 0.000 0.810 100 A HN 0.460 nan 8.150 nan 0.000 0.445 101 A N -0.676 122.182 122.820 0.063 0.000 1.997 101 A HA -0.178 4.143 4.320 0.000 0.000 0.221 101 A C 1.213 178.828 177.584 0.051 0.000 1.172 101 A CA 1.432 53.498 52.037 0.049 0.000 0.645 101 A CB -0.378 18.643 19.000 0.034 0.000 0.813 101 A HN 0.499 nan 8.150 nan 0.000 0.454 102 Q N 0.859 120.693 119.800 0.056 0.000 3.027 102 Q HA 0.155 4.496 4.340 0.000 0.000 0.260 102 Q C 0.929 176.993 176.000 0.107 0.000 1.379 102 Q CA 0.704 56.543 55.803 0.059 0.000 1.038 102 Q CB -0.706 28.051 28.738 0.032 0.000 1.578 102 Q HN 0.674 nan 8.270 nan 0.000 0.571 103 T N -1.924 112.691 114.554 0.102 0.000 2.962 103 T HA -0.091 4.259 4.350 0.000 0.000 0.270 103 T C 0.607 175.408 174.700 0.167 0.000 1.088 103 T CA 0.896 63.069 62.100 0.121 0.000 1.127 103 T CB 0.147 69.053 68.868 0.063 0.000 0.883 103 T HN 0.409 nan 8.240 nan 0.000 0.493 104 E N 0.737 121.040 120.200 0.171 0.000 3.858 104 E HA 0.391 4.741 4.350 0.000 0.000 0.208 104 E C -1.347 175.431 176.600 0.297 0.000 1.041 104 E CA -0.294 56.245 56.400 0.231 0.000 1.368 104 E CB 1.274 31.016 29.700 0.069 0.000 1.176 104 E HN 0.209 nan 8.360 nan 0.000 0.448 105 V N 1.526 121.613 119.914 0.289 0.000 2.444 105 V HA 0.113 4.233 4.120 0.000 0.000 0.294 105 V C 1.068 177.139 176.094 -0.039 0.000 1.022 105 V CA -0.606 61.772 62.300 0.130 0.000 0.850 105 V CB 1.802 33.651 31.823 0.043 0.000 0.992 105 V HN 0.305 nan 8.190 nan 0.000 0.426 106 Q N 3.081 122.771 119.800 -0.183 0.000 2.046 106 Q HA -0.054 4.287 4.340 0.000 0.000 0.200 106 Q C 0.767 176.532 176.000 -0.392 0.000 0.975 106 Q CA 1.622 57.055 55.803 -0.617 0.000 0.836 106 Q CB 0.364 28.887 28.738 -0.358 0.000 0.896 106 Q HN 0.891 nan 8.270 nan 0.000 0.428 107 S N -0.434 115.159 115.700 -0.179 0.000 2.521 107 S HA 0.671 5.141 4.470 0.000 0.000 0.295 107 S C -0.733 173.836 174.600 -0.051 0.000 1.098 107 S CA -0.901 57.230 58.200 -0.116 0.000 0.999 107 S CB 2.180 65.368 63.200 -0.021 0.000 1.034 107 S HN 0.194 nan 8.310 nan 0.000 0.483 111 V N 1.777 121.478 119.914 -0.355 0.000 2.305 111 V HA 0.842 4.962 4.120 0.000 0.000 0.275 111 V C 0.395 176.320 176.094 -0.283 0.000 1.020 111 V CA 0.099 62.217 62.300 -0.303 0.000 0.811 111 V CB 0.975 32.625 31.823 -0.288 0.000 1.031 111 V HN 0.989 nan 8.190 nan 0.000 0.439 112 G N 3.260 111.908 108.800 -0.253 0.000 3.003 112 G HA2 0.594 4.554 3.960 0.000 0.000 0.243 112 G HA3 0.594 4.554 3.960 0.000 0.000 0.243 112 G C -1.142 173.716 174.900 -0.069 0.000 1.176 112 G CA -0.536 44.474 45.100 -0.150 0.000 0.812 112 G HN 0.568 nan 8.290 nan 0.000 0.584 113 H N 0.121 119.338 119.070 0.245 0.000 2.747 113 H HA 0.406 4.962 4.556 -0.000 0.000 0.371 113 H C -0.582 174.770 175.328 0.040 0.000 1.161 113 H CA -0.940 55.223 56.048 0.191 0.000 1.167 113 H CB 1.796 31.683 29.762 0.209 0.000 1.732 113 H HN 0.227 nan 8.280 nan 0.000 0.544 114 N N 2.017 120.780 118.700 0.105 0.000 2.453 114 N HA 0.016 4.756 4.740 0.000 0.000 0.253 114 N C -1.342 174.181 175.510 0.022 0.000 1.252 114 N CA -1.177 51.879 53.050 0.010 0.000 0.917 114 N CB 0.585 39.080 38.487 0.012 0.000 1.117 114 N HN 0.514 nan 8.380 nan 0.000 0.442 115 P HA 0.008 nan 4.420 nan 0.000 0.229 115 P C 0.051 177.279 177.300 -0.119 0.000 1.160 115 P CA 0.597 63.663 63.100 -0.056 0.000 0.777 115 P CB 0.018 31.688 31.700 -0.050 0.000 0.814 119 A N 0.778 123.572 122.820 -0.043 0.000 1.933 119 A HA -0.133 4.187 4.320 0.000 0.000 0.218 119 A C 2.115 179.683 177.584 -0.028 0.000 1.175 119 A CA 2.226 54.240 52.037 -0.037 0.000 0.628 119 A CB -0.853 18.098 19.000 -0.083 0.000 0.814 119 A HN 0.337 nan 8.150 nan 0.000 0.444 120 T N 0.197 114.718 114.554 -0.056 0.000 2.684 120 T HA -0.167 4.183 4.350 0.000 0.000 0.267 120 T C 1.821 176.532 174.700 0.019 0.000 1.036 120 T CA 1.567 63.653 62.100 -0.024 0.000 1.148 120 T CB -0.395 68.468 68.868 -0.008 0.000 0.863 120 T HN 0.310 nan 8.240 nan 0.000 0.436 121 L N 1.317 122.590 121.223 0.082 0.000 2.056 121 L HA 0.024 4.364 4.340 0.000 0.000 0.207 121 L C 2.464 179.399 176.870 0.108 0.000 1.078 121 L CA 1.808 56.732 54.840 0.140 0.000 0.749 121 L CB -0.755 41.503 42.059 0.332 0.000 0.901 121 L HN 0.260 nan 8.230 nan 0.000 0.433 122 E N 0.140 120.402 120.200 0.102 0.000 2.038 122 E HA -0.170 4.180 4.350 0.000 0.000 0.195 122 E C 1.259 177.900 176.600 0.067 0.000 1.000 122 E CA 0.773 57.222 56.400 0.082 0.000 0.803 122 E CB -0.225 29.517 29.700 0.069 0.000 0.750 122 E HN 0.600 nan 8.360 nan 0.000 0.448 126 G N 3.182 112.027 108.800 0.075 0.000 2.690 126 G HA2 -0.171 3.789 3.960 0.000 0.000 0.686 126 G HA3 -0.171 3.789 3.960 0.000 0.000 0.686 126 G C 0.273 175.205 174.900 0.054 0.000 1.277 126 G CA 0.177 45.310 45.100 0.056 0.000 0.799 126 G HN 0.802 nan 8.290 nan 0.000 0.613 127 E N -0.022 120.201 120.200 0.038 0.000 2.085 127 E HA -0.153 4.197 4.350 0.000 0.000 0.194 127 E C 1.460 178.081 176.600 0.034 0.000 0.994 127 E CA 1.596 58.019 56.400 0.038 0.000 0.801 127 E CB -0.083 29.617 29.700 -0.001 0.000 0.743 127 E HN 0.492 nan 8.360 nan 0.000 0.453 128 D N 1.009 121.413 120.400 0.007 0.000 2.123 128 D HA -0.133 4.508 4.640 0.000 0.000 0.196 128 D C 2.183 178.515 176.300 0.053 0.000 0.992 128 D CA 1.043 55.048 54.000 0.008 0.000 0.833 128 D CB -0.127 40.672 40.800 -0.002 0.000 0.954 128 D HN 0.256 nan 8.370 nan 0.000 0.455 129 L N 0.429 121.681 121.223 0.048 0.000 2.095 129 L HA -0.104 4.236 4.340 0.000 0.000 0.204 129 L C 2.440 179.334 176.870 0.041 0.000 1.080 129 L CA 0.136 55.003 54.840 0.045 0.000 0.759 129 L CB -0.217 41.868 42.059 0.043 0.000 0.914 129 L HN 0.083 nan 8.230 nan 0.000 0.439 130 L N 0.169 121.427 121.223 0.057 0.000 1.976 130 L HA -0.371 3.969 4.340 0.000 0.000 0.223 130 L C 2.525 179.417 176.870 0.038 0.000 1.081 130 L CA 2.250 57.119 54.840 0.049 0.000 0.784 130 L CB -1.171 40.944 42.059 0.095 0.000 0.896 130 L HN 0.313 nan 8.230 nan 0.000 0.438 131 H N -0.536 118.516 119.070 -0.030 0.000 2.289 131 H HA -0.161 4.395 4.556 0.000 0.000 0.294 131 H C 2.114 177.411 175.328 -0.052 0.000 1.095 131 H CA 2.357 58.384 56.048 -0.035 0.000 1.256 131 H CB -0.260 29.491 29.762 -0.018 0.000 1.359 131 H HN 0.522 nan 8.280 nan 0.000 0.487 132 A N -0.105 122.759 122.820 0.073 0.000 2.019 132 A HA -0.073 4.247 4.320 0.000 0.000 0.219 132 A C 2.436 179.988 177.584 -0.054 0.000 1.164 132 A CA 1.730 53.773 52.037 0.009 0.000 0.644 132 A CB -0.790 18.222 19.000 0.020 0.000 0.805 132 A HN 0.527 nan 8.150 nan 0.000 0.449 133 A N -1.118 121.646 122.820 -0.093 0.000 1.924 133 A HA 0.479 4.799 4.320 0.000 0.000 0.211 133 A C 0.814 178.226 177.584 -0.287 0.000 1.198 133 A CA 0.514 52.443 52.037 -0.180 0.000 0.657 133 A CB 0.010 18.889 19.000 -0.202 0.000 0.852 133 A HN 0.393 nan 8.150 nan 0.000 0.454 134 L N -0.042 121.014 121.223 -0.279 0.000 2.417 134 L HA 0.320 4.660 4.340 0.000 0.000 0.259 134 L C -2.232 174.482 176.870 -0.259 0.000 1.023 134 L CA -1.654 53.001 54.840 -0.309 0.000 0.901 134 L CB 1.971 43.807 42.059 -0.371 0.000 1.227 134 L HN 0.045 nan 8.230 nan 0.000 0.454 135 P HA -0.118 nan 4.420 nan 0.000 0.217 135 P C 1.053 178.216 177.300 -0.229 0.000 1.150 135 P CA 0.983 63.932 63.100 -0.251 0.000 0.832 135 P CB 0.296 31.906 31.700 -0.150 0.000 0.787 136 S N -2.185 113.422 115.700 -0.155 0.000 2.574 136 S HA 0.559 5.030 4.470 0.000 0.000 0.242 136 S C 0.877 175.438 174.600 -0.064 0.000 0.982 136 S CA -0.066 58.077 58.200 -0.096 0.000 0.977 136 S CB -0.589 62.577 63.200 -0.056 0.000 0.814 136 S HN 0.391 nan 8.310 nan 0.000 0.464 137 G N 1.436 110.184 108.800 -0.088 0.000 2.660 137 G HA2 -0.114 3.846 3.960 0.000 0.000 0.247 137 G HA3 -0.114 3.846 3.960 0.000 0.000 0.247 137 G C -0.883 174.039 174.900 0.037 0.000 1.328 137 G CA -0.679 44.418 45.100 -0.004 0.000 0.884 137 G HN 0.453 nan 8.290 nan 0.000 0.531 138 F N 4.141 124.087 119.950 -0.007 0.000 2.368 138 F HA 0.546 5.073 4.527 0.000 0.000 0.362 138 F C -1.028 174.812 175.800 0.068 0.000 1.137 138 F CA -2.303 55.736 58.000 0.065 0.000 1.161 138 F CB 0.819 39.880 39.000 0.101 0.000 1.265 138 F HN 0.416 nan 8.300 nan 0.000 0.530 139 P HA 0.134 nan 4.420 nan 0.000 0.274 139 P C -0.589 176.844 177.300 0.221 0.000 1.256 139 P CA -0.329 62.894 63.100 0.205 0.000 0.795 139 P CB 0.465 32.238 31.700 0.123 0.000 1.038 140 T N -3.250 111.351 114.554 0.077 0.000 2.916 140 T HA 0.120 4.470 4.350 0.000 0.000 0.303 140 T C 0.733 175.462 174.700 0.048 0.000 1.025 140 T CA 0.128 62.213 62.100 -0.024 0.000 1.142 140 T CB -0.275 68.547 68.868 -0.077 0.000 0.947 140 T HN 0.551 nan 8.240 nan 0.000 0.544 141 S N 1.686 117.411 115.700 0.042 0.000 3.473 141 S HA -0.139 4.332 4.470 0.000 0.000 0.339 141 S C 0.743 175.428 174.600 0.142 0.000 1.148 141 S CA 0.622 58.890 58.200 0.113 0.000 0.969 141 S CB -1.671 61.600 63.200 0.119 0.000 0.936 141 S HN 1.531 nan 8.310 nan 0.000 0.530 142 G N 0.764 109.675 108.800 0.185 0.000 2.380 142 G HA2 0.495 4.455 3.960 0.000 0.000 0.262 142 G HA3 0.495 4.455 3.960 0.000 0.000 0.262 142 G C -0.680 174.145 174.900 -0.124 0.000 1.243 142 G CA -0.326 44.831 45.100 0.094 0.000 0.865 142 G HN 0.736 nan 8.290 nan 0.000 0.513 143 L N 3.224 124.144 121.223 -0.505 0.000 2.345 143 L HA 0.739 5.079 4.340 0.000 0.000 0.274 143 L C 0.361 176.691 176.870 -0.901 0.000 0.999 143 L CA -0.624 53.959 54.840 -0.428 0.000 0.849 143 L CB 1.272 43.321 42.059 -0.018 0.000 1.220 143 L HN 0.629 nan 8.230 nan 0.000 0.422 144 A N 4.888 127.263 122.820 -0.742 0.000 2.366 144 A HA 0.666 4.986 4.320 0.000 0.000 0.272 144 A C -0.671 176.798 177.584 -0.191 0.000 1.135 144 A CA -0.411 51.361 52.037 -0.442 0.000 0.804 144 A CB 0.633 19.592 19.000 -0.068 0.000 1.064 144 A HN 0.548 nan 8.150 nan 0.000 0.499 145 V N 4.237 124.046 119.914 -0.174 0.000 2.357 145 V HA 0.440 4.560 4.120 0.000 0.000 0.284 145 V C -0.425 175.529 176.094 -0.234 0.000 1.018 145 V CA -0.136 61.996 62.300 -0.280 0.000 0.841 145 V CB 0.658 32.227 31.823 -0.423 0.000 0.991 145 V HN 0.736 nan 8.190 nan 0.000 0.437 146 L N 4.513 125.551 121.223 -0.308 0.000 2.362 146 L HA 0.730 5.070 4.340 0.000 0.000 0.271 146 L C -0.458 176.364 176.870 -0.080 0.000 1.002 146 L CA -0.262 54.478 54.840 -0.166 0.000 0.818 146 L CB 2.130 44.047 42.059 -0.236 0.000 1.298 146 L HN 0.496 nan 8.230 nan 0.000 0.420 147 D N 0.768 121.243 120.400 0.126 0.000 2.547 147 D HA 0.357 4.997 4.640 0.000 0.000 0.231 147 D C -0.801 175.683 176.300 0.306 0.000 1.099 147 D CA -0.539 53.581 54.000 0.199 0.000 0.901 147 D CB 2.214 43.051 40.800 0.061 0.000 1.478 147 D HN 0.482 nan 8.370 nan 0.000 0.471 158 R N -0.700 119.682 120.500 -0.197 0.000 2.663 158 R HA 0.353 4.693 4.340 0.000 0.000 0.267 158 R C -1.517 174.662 176.300 -0.201 0.000 1.038 158 R CA -0.718 55.278 56.100 -0.173 0.000 0.886 158 R CB 0.443 30.717 30.300 -0.044 0.000 1.249 158 R HN -0.058 nan 8.270 nan 0.000 0.463 159 W N 2.535 123.833 121.300 -0.004 0.000 2.266 159 W HA 0.342 5.002 4.660 -0.001 0.000 0.317 159 W C 0.239 176.754 176.519 -0.006 0.000 1.310 159 W CA -0.596 56.742 57.345 -0.012 0.000 1.207 159 W CB 0.808 30.262 29.460 -0.010 0.000 1.199 159 W HN 0.122 nan 8.180 nan 0.000 0.544 160 R N 3.845 124.502 120.500 0.262 0.000 2.445 160 R HA 0.421 4.761 4.340 0.000 0.000 0.308 160 R C -0.870 175.507 176.300 0.128 0.000 0.961 160 R CA -1.483 54.706 56.100 0.149 0.000 0.862 160 R CB 1.172 31.527 30.300 0.092 0.000 1.144 160 R HN 0.524 nan 8.270 nan 0.000 0.447 161 L N 3.139 124.422 121.223 0.100 0.000 2.380 161 L HA 0.195 4.535 4.340 0.000 0.000 0.273 161 L C 0.605 177.515 176.870 0.067 0.000 1.138 161 L CA 0.381 55.267 54.840 0.077 0.000 0.832 161 L CB 0.418 42.535 42.059 0.095 0.000 1.124 161 L HN 0.624 nan 8.230 nan 0.000 0.454 162 I N 2.160 122.759 120.570 0.048 0.000 4.624 162 I HA 0.335 4.506 4.170 0.000 0.000 0.327 162 I C -0.388 175.776 176.117 0.079 0.000 1.295 162 I CA 0.338 61.667 61.300 0.049 0.000 1.267 162 I CB 0.274 38.283 38.000 0.015 0.000 1.249 162 I HN 0.619 nan 8.210 nan 0.000 0.440 163 D N -0.463 119.986 120.400 0.082 0.000 2.685 163 D HA 0.323 4.963 4.640 0.000 0.000 0.236 163 D C -1.888 174.510 176.300 0.163 0.000 1.233 163 D CA -0.200 53.885 54.000 0.141 0.000 0.760 163 D CB 2.268 43.194 40.800 0.210 0.000 1.410 163 D HN -0.208 nan 8.370 nan 0.000 0.439 164 F N 1.933 121.907 119.950 0.039 0.000 2.561 164 F HA 0.569 5.096 4.527 0.000 0.000 0.313 164 F C -1.279 174.540 175.800 0.032 0.000 1.126 164 F CA -0.617 57.382 58.000 -0.001 0.000 0.918 164 F CB 1.341 40.295 39.000 -0.077 0.000 1.199 164 F HN 0.222 nan 8.300 nan 0.000 0.444 165 L N 5.647 126.847 121.223 -0.040 0.000 2.296 165 L HA 0.858 5.198 4.340 0.000 0.000 0.286 165 L C -0.418 176.541 176.870 0.147 0.000 1.023 165 L CA -0.690 54.206 54.840 0.092 0.000 0.812 165 L CB 1.398 43.502 42.059 0.075 0.000 1.223 165 L HN 0.736 nan 8.230 nan 0.000 0.421 166 A N 4.291 127.232 122.820 0.201 0.000 2.469 166 A HA 0.979 5.299 4.320 0.000 0.000 0.299 166 A C -2.577 175.065 177.584 0.097 0.000 1.098 166 A CA -1.132 51.007 52.037 0.169 0.000 0.737 166 A CB 1.205 20.309 19.000 0.173 0.000 1.312 166 A HN 0.526 nan 8.150 nan 0.000 0.414 167 P HA 0.000 nan 4.420 nan 0.000 0.216 167 P CA 0.000 63.133 63.100 0.054 0.000 0.800 167 P CB 0.000 31.731 31.700 0.052 0.000 0.726