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 1yl4_1_J DATA FIRST_RESID 2 DATA SEQUENCE ARRRRAEVRQ LQPDLVYGDV LVTAFINKIM RDGKKNLAAR IFYDACKIIQ DATA SEQUENCE EKTGQEPLKV FKQAVENVKP RMEVRSRRVG GANYQVPMEV SPRRQQSLAL DATA SEQUENCE RWLVQAANQR PERRAAVRIA HELMDAAEGK GGAVKKKEDV ERMAEANRAY DATA SEQUENCE AHYRW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.584 177.584 0.000 0.000 1.274 2 A CA 0.000 52.039 52.037 0.003 0.000 0.836 2 A CB 0.000 19.003 19.000 0.005 0.000 0.831 3 R N 0.513 121.012 120.500 -0.001 0.000 2.159 3 R HA -0.220 4.120 4.340 -0.000 0.000 0.249 3 R C 1.745 178.044 176.300 -0.003 0.000 1.136 3 R CA 2.463 58.561 56.100 -0.003 0.000 0.951 3 R CB -0.059 30.239 30.300 -0.004 0.000 0.876 3 R HN 0.804 nan 8.270 nan 0.000 0.440 4 R N -0.685 119.814 120.500 -0.002 0.000 1.806 4 R HA 0.194 4.534 4.340 -0.000 0.000 0.156 4 R C 2.089 178.389 176.300 0.000 0.000 1.954 4 R CA -0.469 55.630 56.100 -0.001 0.000 1.548 4 R CB -0.346 29.953 30.300 -0.001 0.000 1.149 4 R HN 0.064 nan 8.270 nan 0.000 0.478 5 R N 0.936 121.436 120.500 0.001 0.000 1.339 5 R HA -0.148 4.192 4.340 -0.000 0.000 0.081 5 R C 0.736 177.039 176.300 0.004 0.000 0.440 5 R CA 1.325 57.427 56.100 0.003 0.000 1.983 5 R CB -0.163 30.139 30.300 0.003 0.000 0.459 5 R HN 0.275 nan 8.270 nan 0.000 0.766 6 R N -0.846 119.657 120.500 0.005 0.000 2.310 6 R HA 0.077 4.417 4.340 -0.000 0.000 0.145 6 R C -1.541 174.763 176.300 0.008 0.000 1.024 6 R CA 0.480 56.584 56.100 0.007 0.000 0.753 6 R CB -0.449 29.856 30.300 0.008 0.000 1.244 6 R HN 0.700 nan 8.270 nan 0.000 0.544 7 A N 2.108 124.932 122.820 0.007 0.000 1.710 7 A HA -0.206 4.114 4.320 -0.000 0.000 0.344 7 A C -0.005 177.584 177.584 0.008 0.000 0.753 7 A CA 1.538 53.579 52.037 0.007 0.000 1.569 7 A CB -0.341 18.663 19.000 0.006 0.000 0.613 7 A HN 0.537 nan 8.150 nan 0.000 0.182 8 E N 2.456 122.660 120.200 0.007 0.000 1.986 8 E HA 0.483 4.833 4.350 -0.000 0.000 0.264 8 E C -0.126 176.479 176.600 0.009 0.000 1.023 8 E CA -0.798 55.607 56.400 0.009 0.000 0.834 8 E CB 0.438 30.142 29.700 0.008 0.000 1.111 8 E HN 0.614 nan 8.360 nan 0.000 0.417 9 V N 4.389 124.309 119.914 0.010 0.000 2.982 9 V HA -0.299 3.821 4.120 -0.000 0.000 0.290 9 V C 1.367 177.467 176.094 0.011 0.000 1.233 9 V CA 0.872 63.178 62.300 0.011 0.000 1.336 9 V CB -0.995 30.837 31.823 0.014 0.000 0.813 9 V HN 0.668 nan 8.190 nan 0.000 0.460 10 R N 3.225 123.730 120.500 0.009 0.000 3.444 10 R HA 0.159 4.499 4.340 -0.000 0.000 0.171 10 R C 0.172 176.478 176.300 0.010 0.000 0.726 10 R CA 0.133 56.238 56.100 0.008 0.000 1.330 10 R CB 0.050 30.354 30.300 0.006 0.000 0.626 10 R HN 0.704 nan 8.270 nan 0.000 0.480 11 Q N -0.942 118.864 119.800 0.009 0.000 2.575 11 Q HA 0.474 4.814 4.340 -0.000 0.000 0.290 11 Q C -2.138 173.867 176.000 0.008 0.000 0.963 11 Q CA -0.540 55.269 55.803 0.011 0.000 0.783 11 Q CB 1.766 30.511 28.738 0.010 0.000 1.467 11 Q HN 0.308 nan 8.270 nan 0.000 0.402 12 L N 1.235 122.464 121.223 0.010 0.000 2.422 12 L HA 0.528 4.868 4.340 -0.000 0.000 0.264 12 L C -0.688 176.185 176.870 0.006 0.000 0.984 12 L CA -0.706 54.137 54.840 0.005 0.000 0.819 12 L CB 2.172 44.233 42.059 0.004 0.000 1.330 12 L HN 0.489 nan 8.230 nan 0.000 0.410 13 Q N 3.352 123.153 119.800 0.002 0.000 2.844 13 Q HA 0.260 4.600 4.340 -0.000 0.000 0.235 13 Q C -2.179 173.823 176.000 0.003 0.000 1.336 13 Q CA -1.705 54.100 55.803 0.004 0.000 1.026 13 Q CB -0.034 28.705 28.738 0.002 0.000 1.513 13 Q HN 0.349 nan 8.270 nan 0.000 0.577 14 P HA -0.271 nan 4.420 nan 0.000 0.278 14 P C -0.013 177.291 177.300 0.007 0.000 1.241 14 P CA 0.455 63.562 63.100 0.011 0.000 0.823 14 P CB 0.567 32.285 31.700 0.031 0.000 0.791 15 D N 0.087 120.487 120.400 -0.000 0.000 2.772 15 D HA -0.109 4.531 4.640 -0.000 0.000 0.227 15 D C 0.746 177.089 176.300 0.072 0.000 1.114 15 D CA 0.375 54.378 54.000 0.005 0.000 0.832 15 D CB -0.030 40.805 40.800 0.059 0.000 1.154 15 D HN 0.202 nan 8.370 nan 0.000 0.514 16 L N 3.984 125.255 121.223 0.080 0.000 2.801 16 L HA 0.077 4.417 4.340 -0.000 0.000 0.250 16 L C 0.537 177.480 176.870 0.122 0.000 1.222 16 L CA -0.204 54.686 54.840 0.083 0.000 1.054 16 L CB -0.342 41.761 42.059 0.073 0.000 1.330 16 L HN 0.441 nan 8.230 nan 0.000 0.426 17 V N -2.450 117.569 119.914 0.175 0.000 3.799 17 V HA 0.013 4.133 4.120 -0.000 0.000 0.274 17 V C 0.011 176.105 176.094 0.000 0.000 1.719 17 V CA -0.023 62.373 62.300 0.160 0.000 1.171 17 V CB 0.356 32.461 31.823 0.469 0.000 0.963 17 V HN 0.334 nan 8.190 nan 0.000 0.383 18 Y N -0.120 120.232 120.300 0.086 0.000 2.926 18 Y HA 0.465 5.015 4.550 -0.000 0.000 0.279 18 Y C 1.738 177.657 175.900 0.031 0.000 1.035 18 Y CA 0.114 58.250 58.100 0.060 0.000 1.268 18 Y CB 0.986 39.486 38.460 0.066 0.000 1.392 18 Y HN 0.151 nan 8.280 nan 0.000 0.585 19 G N 1.154 110.030 108.800 0.127 0.000 2.243 19 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.276 19 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.276 19 G C -0.031 174.918 174.900 0.082 0.000 0.997 19 G CA 1.190 46.336 45.100 0.078 0.000 0.693 19 G HN 0.437 nan 8.290 nan 0.000 0.529 20 D N -0.521 119.943 120.400 0.106 0.000 2.280 20 D HA 0.472 5.112 4.640 -0.000 0.000 0.243 20 D C 1.787 178.117 176.300 0.050 0.000 1.129 20 D CA 0.083 54.133 54.000 0.083 0.000 0.848 20 D CB 1.385 42.242 40.800 0.096 0.000 1.107 20 D HN 0.381 nan 8.370 nan 0.000 0.471 21 V N 2.968 122.913 119.914 0.052 0.000 2.392 21 V HA -0.192 3.928 4.120 -0.000 0.000 0.249 21 V C 2.254 178.382 176.094 0.057 0.000 1.059 21 V CA 1.212 63.536 62.300 0.040 0.000 1.051 21 V CB -1.108 30.739 31.823 0.041 0.000 0.658 21 V HN 0.599 nan 8.190 nan 0.000 0.455 22 L N 0.835 122.120 121.223 0.103 0.000 2.081 22 L HA -0.129 4.211 4.340 -0.000 0.000 0.212 22 L C 2.379 179.389 176.870 0.232 0.000 1.080 22 L CA 2.178 57.129 54.840 0.184 0.000 0.754 22 L CB -0.753 41.467 42.059 0.268 0.000 0.893 22 L HN 0.225 nan 8.230 nan 0.000 0.433 23 V N -0.802 119.162 119.914 0.084 0.000 2.237 23 V HA -0.326 3.794 4.120 -0.000 0.000 0.245 23 V C 2.448 178.467 176.094 -0.125 0.000 1.046 23 V CA 2.327 64.560 62.300 -0.111 0.000 1.007 23 V CB -1.641 29.966 31.823 -0.360 0.000 0.638 23 V HN 0.560 nan 8.190 nan 0.000 0.445 24 T N 0.860 115.338 114.554 -0.127 0.000 2.620 24 T HA -0.336 4.014 4.350 -0.000 0.000 0.267 24 T C 2.051 176.718 174.700 -0.055 0.000 1.044 24 T CA 2.220 64.249 62.100 -0.117 0.000 1.161 24 T CB -0.752 68.083 68.868 -0.056 0.000 0.862 24 T HN 0.626 nan 8.240 nan 0.000 0.438 25 A N 1.800 124.639 122.820 0.032 0.000 1.859 25 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 25 A C 2.007 179.669 177.584 0.131 0.000 1.209 25 A CA 2.137 54.224 52.037 0.082 0.000 0.639 25 A CB -1.299 17.777 19.000 0.127 0.000 0.835 25 A HN 0.429 nan 8.150 nan 0.000 0.450 26 F N 1.057 121.048 119.950 0.069 0.000 2.043 26 F HA -0.236 4.291 4.527 -0.000 0.000 0.297 26 F C 2.097 177.917 175.800 0.034 0.000 1.118 26 F CA 1.827 59.896 58.000 0.116 0.000 1.202 26 F CB -0.797 38.411 39.000 0.347 0.000 0.965 26 F HN 0.241 nan 8.300 nan 0.000 0.482 27 I N 0.136 120.392 120.570 -0.524 0.000 2.264 27 I HA -0.361 3.809 4.170 -0.000 0.000 0.248 27 I C 2.437 178.344 176.117 -0.350 0.000 1.111 27 I CA 1.345 62.264 61.300 -0.636 0.000 1.382 27 I CB -0.884 36.759 38.000 -0.595 0.000 1.060 27 I HN 0.264 nan 8.210 nan 0.000 0.418 28 N N 1.526 120.105 118.700 -0.201 0.000 2.021 28 N HA -0.214 4.526 4.740 -0.000 0.000 0.198 28 N C 1.832 177.290 175.510 -0.086 0.000 1.041 28 N CA 1.575 54.561 53.050 -0.107 0.000 0.862 28 N CB -0.136 38.323 38.487 -0.047 0.000 1.048 28 N HN 0.282 nan 8.380 nan 0.000 0.427 29 K N 0.998 121.373 120.400 -0.042 0.000 2.074 29 K HA -0.123 4.197 4.320 -0.000 0.000 0.209 29 K C 2.249 178.826 176.600 -0.038 0.000 1.048 29 K CA 0.810 57.105 56.287 0.012 0.000 0.926 29 K CB -0.615 31.972 32.500 0.146 0.000 0.713 29 K HN 0.363 nan 8.250 nan 0.000 0.444 30 I N 0.977 121.446 120.570 -0.168 0.000 2.151 30 I HA -0.273 3.897 4.170 -0.000 0.000 0.243 30 I C 2.145 178.206 176.117 -0.094 0.000 1.080 30 I CA 0.434 61.638 61.300 -0.161 0.000 1.339 30 I CB -0.393 37.409 38.000 -0.329 0.000 1.039 30 I HN 0.259 nan 8.210 nan 0.000 0.409 31 M N 1.313 120.847 119.600 -0.111 0.000 1.712 31 M HA -0.220 4.260 4.480 -0.000 0.000 0.112 31 M C 0.232 176.507 176.300 -0.040 0.000 0.977 31 M CA 1.836 57.093 55.300 -0.072 0.000 0.398 31 M CB 0.172 32.729 32.600 -0.071 0.000 0.664 31 M HN 0.426 nan 8.290 nan 0.000 0.181 32 R N 0.045 120.527 120.500 -0.031 0.000 7.363 32 R HA 0.043 4.383 4.340 -0.000 0.000 0.261 32 R C -1.668 174.622 176.300 -0.016 0.000 0.794 32 R CA -0.026 56.062 56.100 -0.020 0.000 1.826 32 R CB -1.469 28.823 30.300 -0.014 0.000 1.258 32 R HN 0.797 nan 8.270 nan 0.000 0.877 33 D N 1.836 122.227 120.400 -0.014 0.000 2.885 33 D HA -0.091 4.549 4.640 -0.000 0.000 0.228 33 D C 1.306 177.599 176.300 -0.012 0.000 1.091 33 D CA 2.871 56.865 54.000 -0.011 0.000 0.763 33 D CB -1.238 39.558 40.800 -0.008 0.000 1.092 33 D HN 1.293 nan 8.370 nan 0.000 0.439 34 G N 0.626 109.417 108.800 -0.015 0.000 3.639 34 G HA2 -0.527 3.433 3.960 -0.000 0.000 0.224 34 G HA3 -0.527 3.433 3.960 -0.000 0.000 0.224 34 G C 0.814 175.702 174.900 -0.021 0.000 1.339 34 G CA 0.770 45.860 45.100 -0.017 0.000 0.933 34 G HN 0.559 nan 8.290 nan 0.000 0.568 35 K N 0.818 121.208 120.400 -0.016 0.000 3.105 35 K HA -0.322 3.998 4.320 -0.000 0.000 0.236 35 K C 1.727 178.314 176.600 -0.022 0.000 0.806 35 K CA 1.125 57.404 56.287 -0.015 0.000 0.578 35 K CB -0.362 32.130 32.500 -0.013 0.000 1.435 35 K HN 0.623 nan 8.250 nan 0.000 0.487 36 K N 1.450 121.834 120.400 -0.026 0.000 2.163 36 K HA -0.314 4.006 4.320 -0.000 0.000 0.210 36 K C 1.364 177.951 176.600 -0.020 0.000 1.048 36 K CA 2.258 58.523 56.287 -0.037 0.000 0.928 36 K CB -0.170 32.315 32.500 -0.026 0.000 0.716 36 K HN 0.474 nan 8.250 nan 0.000 0.459 37 N N -0.562 118.140 118.700 0.003 0.000 2.005 37 N HA -0.239 4.501 4.740 -0.000 0.000 0.191 37 N C 1.523 177.056 175.510 0.038 0.000 1.095 37 N CA 1.756 54.824 53.050 0.030 0.000 0.899 37 N CB -0.416 38.086 38.487 0.024 0.000 1.062 37 N HN 0.143 nan 8.380 nan 0.000 0.449 38 L N 0.549 121.789 121.223 0.028 0.000 2.151 38 L HA -0.180 4.160 4.340 -0.000 0.000 0.215 38 L C 2.137 179.015 176.870 0.014 0.000 1.084 38 L CA 2.052 56.911 54.840 0.031 0.000 0.764 38 L CB -1.132 40.938 42.059 0.018 0.000 0.891 38 L HN 0.476 nan 8.230 nan 0.000 0.435 39 A N -0.692 122.113 122.820 -0.025 0.000 1.845 39 A HA -0.128 4.192 4.320 -0.000 0.000 0.215 39 A C 2.494 180.013 177.584 -0.109 0.000 1.195 39 A CA 2.119 54.106 52.037 -0.084 0.000 0.616 39 A CB -1.293 17.633 19.000 -0.124 0.000 0.832 39 A HN 0.568 nan 8.150 nan 0.000 0.443 40 A N -0.071 122.684 122.820 -0.108 0.000 1.892 40 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 40 A C 2.231 179.786 177.584 -0.048 0.000 1.188 40 A CA 1.754 53.671 52.037 -0.200 0.000 0.631 40 A CB -0.617 18.398 19.000 0.024 0.000 0.822 40 A HN 0.582 nan 8.150 nan 0.000 0.447 41 R N -0.426 120.187 120.500 0.189 0.000 2.132 41 R HA -0.205 4.135 4.340 -0.000 0.000 0.233 41 R C 2.101 178.520 176.300 0.199 0.000 1.125 41 R CA 1.975 58.249 56.100 0.290 0.000 0.914 41 R CB -0.988 29.408 30.300 0.160 0.000 0.845 41 R HN 0.602 nan 8.270 nan 0.000 0.431 42 I N 0.444 121.068 120.570 0.090 0.000 2.145 42 I HA -0.341 3.829 4.170 -0.000 0.000 0.244 42 I C 2.541 178.684 176.117 0.043 0.000 1.075 42 I CA 1.694 63.028 61.300 0.058 0.000 1.332 42 I CB -0.574 37.441 38.000 0.026 0.000 1.033 42 I HN 0.130 nan 8.210 nan 0.000 0.410 43 F N 1.631 121.485 119.950 -0.158 0.000 2.063 43 F HA -0.350 4.177 4.527 -0.000 0.000 0.298 43 F C 2.397 178.148 175.800 -0.081 0.000 1.109 43 F CA 1.712 59.601 58.000 -0.185 0.000 1.212 43 F CB -0.951 37.755 39.000 -0.490 0.000 0.973 43 F HN -0.009 nan 8.300 nan 0.000 0.480 44 Y N 0.939 121.204 120.300 -0.058 0.000 2.036 44 Y HA -0.316 4.234 4.550 -0.000 0.000 0.273 44 Y C 2.647 178.470 175.900 -0.128 0.000 1.135 44 Y CA 1.113 59.134 58.100 -0.131 0.000 1.106 44 Y CB -0.956 37.573 38.460 0.114 0.000 0.976 44 Y HN 0.069 nan 8.280 nan 0.000 0.483 45 D N 0.273 120.754 120.400 0.134 0.000 2.200 45 D HA -0.323 4.317 4.640 -0.000 0.000 0.192 45 D C 2.081 178.395 176.300 0.024 0.000 1.008 45 D CA 1.604 55.648 54.000 0.073 0.000 0.872 45 D CB -0.744 40.097 40.800 0.068 0.000 0.923 45 D HN 0.439 nan 8.370 nan 0.000 0.447 46 A N 1.051 123.857 122.820 -0.023 0.000 1.834 46 A HA -0.245 4.075 4.320 -0.000 0.000 0.216 46 A C 2.708 180.233 177.584 -0.097 0.000 1.203 46 A CA 2.151 54.161 52.037 -0.046 0.000 0.621 46 A CB -1.236 17.733 19.000 -0.052 0.000 0.841 46 A HN 0.441 nan 8.150 nan 0.000 0.446 47 C N -0.349 118.799 119.300 -0.253 0.000 2.375 47 C HA -0.215 4.245 4.460 -0.000 0.000 0.274 47 C C 2.642 177.606 174.990 -0.044 0.000 1.190 47 C CA 1.437 60.340 59.018 -0.192 0.000 1.775 47 C CB -1.473 26.141 27.740 -0.211 0.000 2.067 47 C HN 0.631 nan 8.230 nan 0.000 0.463 48 K N 0.635 121.030 120.400 -0.008 0.000 2.044 48 K HA -0.156 4.164 4.320 -0.000 0.000 0.210 48 K C 1.761 178.370 176.600 0.015 0.000 1.049 48 K CA 1.707 58.007 56.287 0.021 0.000 0.927 48 K CB -0.375 32.145 32.500 0.034 0.000 0.713 48 K HN 0.518 nan 8.250 nan 0.000 0.443 49 I N 1.192 121.771 120.570 0.014 0.000 2.264 49 I HA -0.300 3.870 4.170 -0.000 0.000 0.248 49 I C 2.168 178.288 176.117 0.004 0.000 1.111 49 I CA 1.190 62.502 61.300 0.019 0.000 1.382 49 I CB -0.331 37.699 38.000 0.049 0.000 1.060 49 I HN 0.142 nan 8.210 nan 0.000 0.418 50 I N -0.046 120.525 120.570 0.000 0.000 2.069 50 I HA -0.341 3.829 4.170 -0.000 0.000 0.237 50 I C 2.700 178.818 176.117 0.001 0.000 1.053 50 I CA 1.316 62.614 61.300 -0.003 0.000 1.311 50 I CB -0.738 37.259 38.000 -0.006 0.000 1.030 50 I HN 0.284 nan 8.210 nan 0.000 0.398 51 Q N 0.931 120.737 119.800 0.009 0.000 1.978 51 Q HA -0.279 4.061 4.340 -0.000 0.000 0.211 51 Q C 2.103 178.107 176.000 0.006 0.000 1.013 51 Q CA 1.906 57.718 55.803 0.014 0.000 0.869 51 Q CB -0.821 27.931 28.738 0.023 0.000 0.953 51 Q HN 0.543 nan 8.270 nan 0.000 0.415 52 E N 0.333 120.536 120.200 0.005 0.000 2.070 52 E HA -0.169 4.181 4.350 -0.000 0.000 0.197 52 E C 1.923 178.518 176.600 -0.009 0.000 1.004 52 E CA 0.997 57.398 56.400 0.000 0.000 0.805 52 E CB 0.046 29.748 29.700 0.004 0.000 0.744 52 E HN 0.263 nan 8.360 nan 0.000 0.451 53 K N -0.388 120.002 120.400 -0.017 0.000 2.167 53 K HA -0.018 4.302 4.320 -0.000 0.000 0.203 53 K C 1.155 177.737 176.600 -0.031 0.000 1.052 53 K CA 0.604 56.870 56.287 -0.035 0.000 0.956 53 K CB 0.240 32.702 32.500 -0.064 0.000 0.735 53 K HN -0.007 nan 8.250 nan 0.000 0.451 54 T N -0.488 114.054 114.554 -0.019 0.000 3.089 54 T HA 0.330 4.680 4.350 -0.000 0.000 0.340 54 T C 0.832 175.531 174.700 -0.002 0.000 1.008 54 T CA -0.297 61.795 62.100 -0.013 0.000 1.096 54 T CB 0.902 69.761 68.868 -0.014 0.000 1.024 54 T HN 0.249 nan 8.240 nan 0.000 0.477 55 G N 2.935 111.735 108.800 0.000 0.000 2.659 55 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.219 55 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.219 55 G C 0.544 175.452 174.900 0.014 0.000 1.105 55 G CA 0.644 45.748 45.100 0.007 0.000 0.727 55 G HN 0.738 nan 8.290 nan 0.000 0.583 56 Q N 0.661 120.468 119.800 0.011 0.000 2.337 56 Q HA 0.164 4.504 4.340 -0.000 0.000 0.270 56 Q C -0.204 175.812 176.000 0.028 0.000 1.002 56 Q CA -0.137 55.677 55.803 0.018 0.000 0.888 56 Q CB 0.779 29.524 28.738 0.011 0.000 1.222 56 Q HN 0.456 nan 8.270 nan 0.000 0.400 57 E N 4.833 125.058 120.200 0.042 0.000 2.614 57 E HA -0.090 4.260 4.350 -0.000 0.000 0.245 57 E C -1.451 175.180 176.600 0.053 0.000 1.039 57 E CA -1.043 55.395 56.400 0.063 0.000 0.948 57 E CB 0.277 30.027 29.700 0.083 0.000 0.937 57 E HN 0.441 nan 8.360 nan 0.000 0.498 58 P HA -0.243 nan 4.420 nan 0.000 0.218 58 P C 1.311 178.585 177.300 -0.042 0.000 1.150 58 P CA 0.957 64.044 63.100 -0.022 0.000 0.841 58 P CB 0.254 31.906 31.700 -0.080 0.000 0.784 59 L N 0.373 121.575 121.223 -0.034 0.000 2.005 59 L HA -0.078 4.262 4.340 -0.000 0.000 0.207 59 L C 2.735 179.657 176.870 0.087 0.000 1.072 59 L CA 2.007 56.831 54.840 -0.026 0.000 0.744 59 L CB -1.320 40.795 42.059 0.093 0.000 0.895 59 L HN -0.174 nan 8.230 nan 0.000 0.433 60 K N -1.145 119.305 120.400 0.082 0.000 2.063 60 K HA -0.152 4.168 4.320 -0.000 0.000 0.208 60 K C 1.859 178.498 176.600 0.066 0.000 1.048 60 K CA 1.826 58.156 56.287 0.073 0.000 0.928 60 K CB -0.133 32.400 32.500 0.055 0.000 0.713 60 K HN 0.246 nan 8.250 nan 0.000 0.442 61 V N 1.157 121.107 119.914 0.061 0.000 2.220 61 V HA -0.259 3.861 4.120 -0.000 0.000 0.246 61 V C 2.055 178.190 176.094 0.068 0.000 1.049 61 V CA 2.157 64.484 62.300 0.045 0.000 1.003 61 V CB -0.731 31.112 31.823 0.033 0.000 0.634 61 V HN 0.373 nan 8.190 nan 0.000 0.444 62 F N 1.465 121.369 119.950 -0.076 0.000 2.063 62 F HA -0.330 4.197 4.527 -0.000 0.000 0.297 62 F C 2.470 178.225 175.800 -0.076 0.000 1.099 62 F CA 2.277 60.220 58.000 -0.096 0.000 1.220 62 F CB -0.266 38.682 39.000 -0.088 0.000 0.972 62 F HN 0.040 nan 8.300 nan 0.000 0.487 63 K N 0.124 120.633 120.400 0.182 0.000 2.026 63 K HA -0.244 4.076 4.320 -0.000 0.000 0.208 63 K C 1.972 178.549 176.600 -0.039 0.000 1.048 63 K CA 1.757 58.079 56.287 0.059 0.000 0.929 63 K CB -1.114 31.453 32.500 0.112 0.000 0.713 63 K HN 0.440 nan 8.250 nan 0.000 0.439 64 Q N 1.200 120.987 119.800 -0.022 0.000 2.096 64 Q HA -0.086 4.254 4.340 -0.000 0.000 0.204 64 Q C 1.922 177.864 176.000 -0.095 0.000 0.982 64 Q CA 2.133 57.908 55.803 -0.046 0.000 0.850 64 Q CB -0.439 28.283 28.738 -0.028 0.000 0.901 64 Q HN 0.260 nan 8.270 nan 0.000 0.422 65 A N -0.254 122.487 122.820 -0.131 0.000 1.908 65 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 65 A C 2.306 179.751 177.584 -0.232 0.000 1.181 65 A CA 1.774 53.700 52.037 -0.185 0.000 0.627 65 A CB -0.963 17.901 19.000 -0.227 0.000 0.818 65 A HN 0.298 nan 8.150 nan 0.000 0.445 66 V N 0.142 119.887 119.914 -0.281 0.000 2.255 66 V HA -0.272 3.848 4.120 -0.000 0.000 0.247 66 V C 2.602 178.606 176.094 -0.150 0.000 1.051 66 V CA 2.467 64.615 62.300 -0.254 0.000 1.018 66 V CB -0.828 30.847 31.823 -0.247 0.000 0.641 66 V HN 0.745 nan 8.190 nan 0.000 0.445 67 E N 0.765 120.898 120.200 -0.111 0.000 2.204 67 E HA -0.183 4.167 4.350 -0.000 0.000 0.195 67 E C 1.925 178.468 176.600 -0.095 0.000 0.990 67 E CA 1.408 57.761 56.400 -0.079 0.000 0.821 67 E CB -0.320 29.348 29.700 -0.054 0.000 0.750 67 E HN 0.644 nan 8.360 nan 0.000 0.477 68 N N -0.199 118.429 118.700 -0.119 0.000 2.051 68 N HA -0.131 4.609 4.740 -0.000 0.000 0.192 68 N C 1.866 177.268 175.510 -0.180 0.000 1.049 68 N CA 1.822 54.790 53.050 -0.136 0.000 0.845 68 N CB -0.515 37.887 38.487 -0.141 0.000 1.031 68 N HN 0.108 nan 8.380 nan 0.000 0.425 69 V N 1.923 121.706 119.914 -0.218 0.000 2.453 69 V HA -0.114 4.006 4.120 -0.000 0.000 0.247 69 V C 0.652 176.583 176.094 -0.272 0.000 1.048 69 V CA 0.914 63.028 62.300 -0.310 0.000 1.049 69 V CB -0.325 31.311 31.823 -0.311 0.000 0.672 69 V HN 0.300 nan 8.190 nan 0.000 0.457 70 K N 1.915 122.240 120.400 -0.126 0.000 2.473 70 K HA -0.019 4.301 4.320 -0.000 0.000 0.277 70 K C -1.860 174.721 176.600 -0.032 0.000 1.052 70 K CA -0.573 55.704 56.287 -0.018 0.000 1.114 70 K CB 0.002 32.495 32.500 -0.012 0.000 0.869 70 K HN 0.287 nan 8.250 nan 0.000 0.481 71 P HA -0.071 nan 4.420 nan 0.000 0.335 71 P C -0.030 177.288 177.300 0.031 0.000 1.416 71 P CA 0.671 63.808 63.100 0.061 0.000 0.828 71 P CB 0.398 32.248 31.700 0.250 0.000 1.966 72 R N -4.165 116.361 120.500 0.044 0.000 2.145 72 R HA 0.246 4.586 4.340 -0.000 0.000 0.029 72 R C 0.193 176.504 176.300 0.019 0.000 0.820 72 R CA -0.225 55.888 56.100 0.022 0.000 3.384 72 R CB -0.254 30.047 30.300 0.002 0.000 0.869 72 R HN 0.159 nan 8.270 nan 0.000 0.563 73 M N 1.716 121.328 119.600 0.020 0.000 2.259 73 M HA 0.495 4.975 4.480 -0.000 0.000 0.304 73 M C -0.971 175.337 176.300 0.014 0.000 1.019 73 M CA -0.323 54.982 55.300 0.009 0.000 0.922 73 M CB 2.049 34.651 32.600 0.003 0.000 1.600 73 M HN 0.337 nan 8.290 nan 0.000 0.433 74 E N 2.464 122.658 120.200 -0.011 0.000 2.442 74 E HA 0.856 5.206 4.350 -0.000 0.000 0.261 74 E C -1.767 174.781 176.600 -0.088 0.000 0.935 74 E CA -0.699 55.684 56.400 -0.028 0.000 0.856 74 E CB 2.793 32.475 29.700 -0.031 0.000 1.571 74 E HN 0.427 nan 8.360 nan 0.000 0.431 75 V N 0.024 119.857 119.914 -0.136 0.000 3.232 75 V HA 0.594 4.714 4.120 -0.000 0.000 0.303 75 V C -1.213 174.669 176.094 -0.354 0.000 1.311 75 V CA -0.784 61.386 62.300 -0.217 0.000 1.061 75 V CB 2.412 34.170 31.823 -0.110 0.000 1.085 75 V HN 0.681 nan 8.190 nan 0.000 0.447 76 R N 0.326 120.458 120.500 -0.614 0.000 2.651 76 R HA 0.630 4.970 4.340 -0.000 0.000 0.278 76 R C -1.199 174.773 176.300 -0.546 0.000 1.010 76 R CA -0.588 55.013 56.100 -0.831 0.000 0.896 76 R CB 2.297 31.588 30.300 -1.681 0.000 1.211 76 R HN 0.710 nan 8.270 nan 0.000 0.456 77 S N 1.757 117.478 115.700 0.035 0.000 2.523 77 S HA 0.280 4.750 4.470 -0.000 0.000 0.275 77 S C -0.243 174.795 174.600 0.730 0.000 1.281 77 S CA -0.397 58.005 58.200 0.336 0.000 1.050 77 S CB 0.912 64.227 63.200 0.191 0.000 0.937 77 S HN 0.349 nan 8.310 nan 0.000 0.492 78 R N 2.491 123.336 120.500 0.575 0.000 2.295 78 R HA 0.263 4.603 4.340 -0.000 0.000 0.324 78 R C -0.562 175.737 176.300 -0.001 0.000 0.968 78 R CA -0.557 55.610 56.100 0.111 0.000 0.837 78 R CB 0.427 30.685 30.300 -0.070 0.000 1.133 78 R HN 0.338 nan 8.270 nan 0.000 0.450 79 R N 4.250 124.703 120.500 -0.078 0.000 2.474 79 R HA 0.044 4.384 4.340 -0.000 0.000 0.339 79 R C 0.007 176.175 176.300 -0.219 0.000 1.033 79 R CA 0.144 56.191 56.100 -0.089 0.000 0.997 79 R CB 0.017 30.266 30.300 -0.086 0.000 0.963 79 R HN 0.559 nan 8.270 nan 0.000 0.438 80 V N 0.929 120.638 119.914 -0.342 0.000 3.506 80 V HA 0.157 4.277 4.120 -0.000 0.000 0.263 80 V C 1.224 177.033 176.094 -0.475 0.000 1.203 80 V CA 0.945 62.887 62.300 -0.596 0.000 1.133 80 V CB 0.305 31.398 31.823 -1.218 0.000 0.802 80 V HN 0.947 nan 8.190 nan 0.000 0.459 81 G N -0.753 107.863 108.800 -0.307 0.000 2.398 81 G HA2 0.387 4.347 3.960 -0.000 0.000 0.221 81 G HA3 0.387 4.347 3.960 -0.000 0.000 0.221 81 G C 0.468 175.312 174.900 -0.092 0.000 1.112 81 G CA -0.120 44.870 45.100 -0.183 0.000 0.823 81 G HN 1.013 nan 8.290 nan 0.000 0.487 82 G N -1.573 107.204 108.800 -0.039 0.000 2.705 82 G HA2 0.515 4.475 3.960 -0.000 0.000 0.193 82 G HA3 0.515 4.475 3.960 -0.000 0.000 0.193 82 G C 0.435 175.398 174.900 0.106 0.000 1.015 82 G CA 1.395 46.517 45.100 0.037 0.000 0.743 82 G HN 2.269 nan 8.290 nan 0.000 0.476 83 A N -0.038 122.897 122.820 0.192 0.000 2.587 83 A HA 0.673 4.993 4.320 -0.000 0.000 0.293 83 A C -1.002 176.794 177.584 0.353 0.000 1.087 83 A CA -0.504 51.712 52.037 0.299 0.000 0.692 83 A CB 0.826 20.054 19.000 0.379 0.000 1.291 83 A HN 0.440 nan 8.150 nan 0.000 0.407 84 N N 1.930 120.765 118.700 0.225 0.000 2.508 84 N HA 0.148 4.888 4.740 -0.000 0.000 0.253 84 N C -1.250 174.401 175.510 0.235 0.000 1.145 84 N CA 0.412 53.585 53.050 0.206 0.000 0.973 84 N CB -0.196 38.367 38.487 0.127 0.000 1.305 84 N HN 0.582 nan 8.380 nan 0.000 0.506 85 Y N 1.093 121.357 120.300 -0.060 0.000 2.537 85 Y HA -0.021 4.529 4.550 -0.000 0.000 0.339 85 Y C 1.001 176.857 175.900 -0.074 0.000 1.066 85 Y CA -0.819 57.147 58.100 -0.225 0.000 1.357 85 Y CB 0.636 38.948 38.460 -0.245 0.000 1.175 85 Y HN 0.168 nan 8.280 nan 0.000 0.525 86 Q N 3.723 123.511 119.800 -0.020 0.000 2.283 86 Q HA 0.064 4.404 4.340 -0.000 0.000 0.269 86 Q C -0.612 175.533 176.000 0.241 0.000 1.187 86 Q CA 0.064 55.959 55.803 0.153 0.000 0.922 86 Q CB 0.075 28.938 28.738 0.208 0.000 1.323 86 Q HN 0.401 nan 8.270 nan 0.000 0.432 87 V N 6.384 126.435 119.914 0.228 0.000 2.350 87 V HA 0.304 4.424 4.120 -0.000 0.000 0.276 87 V C -1.840 174.285 176.094 0.052 0.000 1.028 87 V CA -1.737 60.730 62.300 0.279 0.000 0.860 87 V CB 1.321 33.507 31.823 0.606 0.000 0.990 87 V HN 0.573 nan 8.190 nan 0.000 0.453 88 P HA 0.461 nan 4.420 nan 0.000 0.277 88 P C -0.972 176.315 177.300 -0.021 0.000 1.240 88 P CA -0.459 62.636 63.100 -0.008 0.000 0.798 88 P CB 1.424 33.137 31.700 0.022 0.000 0.979 89 M N -0.677 118.882 119.600 -0.069 0.000 2.365 89 M HA 0.391 4.871 4.480 -0.000 0.000 0.287 89 M C 0.031 176.307 176.300 -0.040 0.000 1.154 89 M CA -0.825 54.441 55.300 -0.056 0.000 0.941 89 M CB 2.406 34.914 32.600 -0.153 0.000 1.704 89 M HN 0.058 nan 8.290 nan 0.000 0.479 90 E N 1.723 121.918 120.200 -0.008 0.000 1.928 90 E HA 0.057 4.407 4.350 -0.000 0.000 0.215 90 E C -0.327 176.270 176.600 -0.005 0.000 0.964 90 E CA 1.542 57.941 56.400 -0.000 0.000 0.882 90 E CB 0.060 29.767 29.700 0.011 0.000 0.814 90 E HN 0.515 nan 8.360 nan 0.000 0.565 91 V N 0.051 119.966 119.914 0.002 0.000 3.625 91 V HA -0.051 4.069 4.120 -0.000 0.000 0.234 91 V C -0.700 175.403 176.094 0.015 0.000 1.619 91 V CA -0.241 62.062 62.300 0.005 0.000 0.966 91 V CB 1.140 32.979 31.823 0.026 0.000 1.056 91 V HN 0.453 nan 8.190 nan 0.000 0.505 92 S N 7.918 123.624 115.700 0.011 0.000 2.558 92 S HA 0.088 4.558 4.470 -0.000 0.000 0.297 92 S C -0.382 174.231 174.600 0.022 0.000 1.283 92 S CA 0.716 58.926 58.200 0.017 0.000 1.044 92 S CB 1.066 64.274 63.200 0.015 0.000 0.789 92 S HN 0.671 nan 8.310 nan 0.000 0.500 93 P HA -0.202 nan 4.420 nan 0.000 0.208 93 P C 1.556 178.872 177.300 0.027 0.000 1.195 93 P CA 1.254 64.370 63.100 0.026 0.000 0.927 93 P CB -0.223 31.491 31.700 0.023 0.000 0.778 94 R N 0.618 121.132 120.500 0.023 0.000 2.293 94 R HA -0.260 4.080 4.340 -0.000 0.000 0.245 94 R C 2.526 178.837 176.300 0.019 0.000 1.105 94 R CA 2.757 58.870 56.100 0.021 0.000 0.916 94 R CB -1.770 28.540 30.300 0.017 0.000 0.963 94 R HN 0.087 nan 8.270 nan 0.000 0.429 95 R N -0.266 120.241 120.500 0.012 0.000 2.096 95 R HA -0.195 4.145 4.340 -0.000 0.000 0.229 95 R C 2.432 178.748 176.300 0.026 0.000 1.134 95 R CA 2.138 58.238 56.100 -0.001 0.000 0.917 95 R CB -0.575 29.716 30.300 -0.015 0.000 0.832 95 R HN 0.583 nan 8.270 nan 0.000 0.430 96 Q N 0.059 119.891 119.800 0.053 0.000 2.188 96 Q HA -0.372 3.968 4.340 -0.000 0.000 0.217 96 Q C 2.132 178.197 176.000 0.109 0.000 1.018 96 Q CA 2.602 58.467 55.803 0.104 0.000 0.910 96 Q CB -0.104 28.675 28.738 0.069 0.000 0.979 96 Q HN 0.487 nan 8.270 nan 0.000 0.413 97 Q N -0.821 119.017 119.800 0.063 0.000 1.889 97 Q HA -0.168 4.172 4.340 -0.000 0.000 0.211 97 Q C 2.142 178.178 176.000 0.061 0.000 0.988 97 Q CA 2.046 57.882 55.803 0.054 0.000 0.861 97 Q CB -0.101 28.662 28.738 0.042 0.000 0.922 97 Q HN 0.352 nan 8.270 nan 0.000 0.425 98 S N 0.869 116.592 115.700 0.038 0.000 2.393 98 S HA -0.252 4.218 4.470 -0.000 0.000 0.234 98 S C 1.904 176.514 174.600 0.017 0.000 1.064 98 S CA 1.712 59.926 58.200 0.024 0.000 1.088 98 S CB -0.576 62.621 63.200 -0.005 0.000 0.939 98 S HN 0.336 nan 8.310 nan 0.000 0.448 99 L N 0.739 121.953 121.223 -0.015 0.000 2.072 99 L HA -0.070 4.270 4.340 -0.000 0.000 0.205 99 L C 2.839 179.863 176.870 0.258 0.000 1.079 99 L CA 0.966 55.734 54.840 -0.121 0.000 0.752 99 L CB -0.845 40.946 42.059 -0.446 0.000 0.906 99 L HN 0.362 nan 8.230 nan 0.000 0.436 100 A N 0.662 123.748 122.820 0.443 0.000 1.834 100 A HA -0.238 4.082 4.320 -0.000 0.000 0.216 100 A C 2.217 179.942 177.584 0.234 0.000 1.203 100 A CA 1.684 53.994 52.037 0.454 0.000 0.621 100 A CB -1.004 18.092 19.000 0.160 0.000 0.841 100 A HN 0.274 nan 8.150 nan 0.000 0.446 101 L N -0.703 120.579 121.223 0.099 0.000 1.987 101 L HA -0.365 3.975 4.340 -0.000 0.000 0.230 101 L C 2.792 179.742 176.870 0.133 0.000 1.089 101 L CA 2.577 57.451 54.840 0.056 0.000 0.802 101 L CB -0.616 41.508 42.059 0.109 0.000 0.905 101 L HN 0.655 nan 8.230 nan 0.000 0.441 102 R N -0.834 119.751 120.500 0.142 0.000 2.196 102 R HA -0.301 4.039 4.340 -0.000 0.000 0.234 102 R C 2.227 178.641 176.300 0.189 0.000 1.113 102 R CA 2.639 58.814 56.100 0.124 0.000 0.899 102 R CB -0.947 29.364 30.300 0.018 0.000 0.863 102 R HN 0.407 nan 8.270 nan 0.000 0.430 103 W N 0.963 122.259 121.300 -0.008 0.000 2.286 103 W HA -0.320 4.340 4.660 -0.000 0.000 0.341 103 W C 2.273 178.776 176.519 -0.026 0.000 1.359 103 W CA 1.795 59.127 57.345 -0.021 0.000 1.269 103 W CB -1.116 28.320 29.460 -0.040 0.000 1.123 103 W HN 0.287 nan 8.180 nan 0.000 0.467 104 L N -0.376 120.964 121.223 0.194 0.000 1.963 104 L HA -0.297 4.043 4.340 -0.000 0.000 0.220 104 L C 2.348 179.259 176.870 0.068 0.000 1.076 104 L CA 2.260 57.114 54.840 0.023 0.000 0.772 104 L CB -2.143 39.849 42.059 -0.112 0.000 0.892 104 L HN -0.082 nan 8.230 nan 0.000 0.435 105 V N -0.258 119.733 119.914 0.128 0.000 2.233 105 V HA -0.386 3.734 4.120 -0.000 0.000 0.252 105 V C 2.656 178.831 176.094 0.135 0.000 1.063 105 V CA 2.254 64.674 62.300 0.201 0.000 1.032 105 V CB -0.777 31.207 31.823 0.269 0.000 0.645 105 V HN 0.439 nan 8.190 nan 0.000 0.446 106 Q N -0.418 119.458 119.800 0.126 0.000 2.045 106 Q HA -0.224 4.116 4.340 -0.000 0.000 0.206 106 Q C 2.345 178.393 176.000 0.079 0.000 0.991 106 Q CA 2.334 58.195 55.803 0.097 0.000 0.851 106 Q CB -0.751 28.049 28.738 0.104 0.000 0.911 106 Q HN 0.691 nan 8.270 nan 0.000 0.418 107 A N 0.535 123.406 122.820 0.084 0.000 1.884 107 A HA -0.294 4.026 4.320 -0.000 0.000 0.219 107 A C 2.245 179.847 177.584 0.030 0.000 1.197 107 A CA 2.290 54.355 52.037 0.046 0.000 0.637 107 A CB -1.364 17.646 19.000 0.018 0.000 0.827 107 A HN 0.479 nan 8.150 nan 0.000 0.450 108 A N 0.158 123.000 122.820 0.036 0.000 1.851 108 A HA -0.260 4.060 4.320 -0.000 0.000 0.216 108 A C 1.934 179.527 177.584 0.015 0.000 1.195 108 A CA 1.790 53.841 52.037 0.023 0.000 0.622 108 A CB -0.937 18.096 19.000 0.056 0.000 0.831 108 A HN 0.654 nan 8.150 nan 0.000 0.444 109 N N -0.028 118.694 118.700 0.037 0.000 2.089 109 N HA -0.266 4.474 4.740 -0.000 0.000 0.198 109 N C 1.820 177.336 175.510 0.011 0.000 1.017 109 N CA 1.946 55.011 53.050 0.026 0.000 0.880 109 N CB -0.495 38.015 38.487 0.037 0.000 1.042 109 N HN 0.564 nan 8.380 nan 0.000 0.446 110 Q N 1.166 120.977 119.800 0.017 0.000 1.985 110 Q HA -0.054 4.286 4.340 -0.000 0.000 0.207 110 Q C 0.672 176.671 176.000 -0.002 0.000 0.996 110 Q CA 0.956 56.765 55.803 0.011 0.000 0.851 110 Q CB -0.681 28.068 28.738 0.019 0.000 0.921 110 Q HN 0.424 nan 8.270 nan 0.000 0.418 111 R N 1.516 122.011 120.500 -0.009 0.000 2.651 111 R HA -0.142 4.198 4.340 -0.000 0.000 0.269 111 R C -1.472 174.808 176.300 -0.033 0.000 0.979 111 R CA -0.136 55.950 56.100 -0.023 0.000 1.096 111 R CB -0.441 29.828 30.300 -0.051 0.000 0.927 111 R HN 0.215 nan 8.270 nan 0.000 0.430 112 P HA -0.214 nan 4.420 nan 0.000 0.210 112 P C -0.777 176.504 177.300 -0.031 0.000 1.141 112 P CA 0.566 63.658 63.100 -0.013 0.000 0.757 112 P CB -0.395 31.313 31.700 0.013 0.000 0.567 113 E N 0.605 120.797 120.200 -0.013 0.000 0.841 113 E HA -0.234 4.116 4.350 -0.000 0.000 0.365 113 E C -0.181 176.404 176.600 -0.026 0.000 0.636 113 E CA 0.470 56.864 56.400 -0.009 0.000 1.382 113 E CB -0.588 29.093 29.700 -0.032 0.000 0.296 113 E HN 0.226 nan 8.360 nan 0.000 0.370 114 R N 2.592 123.090 120.500 -0.003 0.000 2.446 114 R HA -0.048 4.292 4.340 -0.000 0.000 0.209 114 R C 0.413 176.709 176.300 -0.006 0.000 1.175 114 R CA 1.048 57.146 56.100 -0.003 0.000 1.154 114 R CB -0.282 30.021 30.300 0.006 0.000 0.824 114 R HN 0.432 nan 8.270 nan 0.000 0.485 115 R N -1.874 118.615 120.500 -0.018 0.000 2.698 115 R HA 0.397 4.737 4.340 -0.000 0.000 0.275 115 R C 0.243 176.524 176.300 -0.032 0.000 1.001 115 R CA -0.153 55.939 56.100 -0.013 0.000 0.896 115 R CB 1.441 31.745 30.300 0.006 0.000 1.218 115 R HN 0.037 nan 8.270 nan 0.000 0.462 116 A N 1.990 124.803 122.820 -0.011 0.000 1.829 116 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 116 A C 2.101 179.687 177.584 0.003 0.000 1.207 116 A CA 2.235 54.270 52.037 -0.003 0.000 0.622 116 A CB -1.117 17.891 19.000 0.013 0.000 0.846 116 A HN 0.864 nan 8.150 nan 0.000 0.447 117 A N -0.669 122.165 122.820 0.024 0.000 1.923 117 A HA -0.249 4.071 4.320 -0.000 0.000 0.222 117 A C 2.257 179.864 177.584 0.038 0.000 1.258 117 A CA 3.334 55.395 52.037 0.041 0.000 0.670 117 A CB -1.728 17.300 19.000 0.048 0.000 0.834 117 A HN 0.877 nan 8.150 nan 0.000 0.470 118 V N -0.483 119.436 119.914 0.009 0.000 2.215 118 V HA -0.381 3.739 4.120 -0.000 0.000 0.246 118 V C 2.425 178.304 176.094 -0.358 0.000 1.047 118 V CA 2.481 64.746 62.300 -0.058 0.000 0.999 118 V CB -1.285 30.485 31.823 -0.089 0.000 0.635 118 V HN 0.602 nan 8.190 nan 0.000 0.450 119 R N -0.178 120.108 120.500 -0.356 0.000 2.159 119 R HA -0.223 4.117 4.340 -0.000 0.000 0.249 119 R C 2.254 178.497 176.300 -0.094 0.000 1.136 119 R CA 2.464 58.394 56.100 -0.282 0.000 0.951 119 R CB -0.752 29.477 30.300 -0.118 0.000 0.876 119 R HN 0.543 nan 8.270 nan 0.000 0.440 120 I N 0.357 120.939 120.570 0.019 0.000 2.091 120 I HA -0.340 3.830 4.170 -0.000 0.000 0.239 120 I C 2.701 178.878 176.117 0.100 0.000 1.061 120 I CA 1.511 62.886 61.300 0.125 0.000 1.317 120 I CB -0.771 37.362 38.000 0.222 0.000 1.031 120 I HN 0.264 nan 8.210 nan 0.000 0.401 121 A N 0.797 123.689 122.820 0.119 0.000 1.837 121 A HA -0.284 4.036 4.320 -0.000 0.000 0.216 121 A C 2.143 179.840 177.584 0.187 0.000 1.210 121 A CA 2.177 54.303 52.037 0.147 0.000 0.632 121 A CB -1.638 17.478 19.000 0.193 0.000 0.843 121 A HN 0.525 nan 8.150 nan 0.000 0.448 122 H N -1.171 117.901 119.070 0.003 0.000 2.260 122 H HA -0.262 4.294 4.556 -0.000 0.000 0.288 122 H C 2.247 177.565 175.328 -0.018 0.000 1.094 122 H CA 1.654 57.698 56.048 -0.006 0.000 1.197 122 H CB -0.252 29.510 29.762 -0.001 0.000 1.346 122 H HN 0.612 nan 8.280 nan 0.000 0.486 123 E N 1.185 121.463 120.200 0.130 0.000 2.019 123 E HA -0.194 4.156 4.350 -0.000 0.000 0.208 123 E C 2.413 179.011 176.600 -0.003 0.000 1.030 123 E CA 1.202 57.623 56.400 0.035 0.000 0.856 123 E CB -0.646 29.057 29.700 0.005 0.000 0.781 123 E HN 0.324 nan 8.360 nan 0.000 0.471 124 L N -0.296 120.913 121.223 -0.023 0.000 2.113 124 L HA -0.360 3.980 4.340 -0.000 0.000 0.221 124 L C 2.446 179.289 176.870 -0.046 0.000 1.084 124 L CA 1.772 56.572 54.840 -0.068 0.000 0.787 124 L CB -0.378 41.654 42.059 -0.045 0.000 0.893 124 L HN 0.383 nan 8.230 nan 0.000 0.440 125 M N -0.640 118.955 119.600 -0.007 0.000 2.315 125 M HA -0.235 4.245 4.480 -0.000 0.000 0.264 125 M C 1.890 178.173 176.300 -0.028 0.000 1.075 125 M CA 1.995 57.288 55.300 -0.013 0.000 1.093 125 M CB -1.391 31.206 32.600 -0.006 0.000 1.251 125 M HN 0.276 nan 8.290 nan 0.000 0.449 126 D N 0.833 121.221 120.400 -0.020 0.000 2.265 126 D HA -0.068 4.572 4.640 -0.000 0.000 0.208 126 D C 1.840 178.109 176.300 -0.051 0.000 0.977 126 D CA 1.293 55.275 54.000 -0.030 0.000 0.871 126 D CB -0.546 40.244 40.800 -0.017 0.000 0.925 126 D HN 0.395 nan 8.370 nan 0.000 0.485 127 A N 2.046 124.828 122.820 -0.062 0.000 1.827 127 A HA -0.072 4.248 4.320 -0.000 0.000 0.215 127 A C 2.518 180.044 177.584 -0.096 0.000 1.212 127 A CA 2.609 54.587 52.037 -0.097 0.000 0.624 127 A CB -1.280 17.648 19.000 -0.121 0.000 0.853 127 A HN 0.243 nan 8.150 nan 0.000 0.450 128 A N -1.103 121.663 122.820 -0.090 0.000 1.909 128 A HA -0.330 3.990 4.320 -0.000 0.000 0.221 128 A C 1.903 179.448 177.584 -0.065 0.000 1.223 128 A CA 2.405 54.396 52.037 -0.077 0.000 0.658 128 A CB -0.929 18.038 19.000 -0.055 0.000 0.831 128 A HN 0.615 nan 8.150 nan 0.000 0.462 129 E N -1.530 118.637 120.200 -0.054 0.000 2.154 129 E HA -0.232 4.118 4.350 -0.000 0.000 0.240 129 E C 1.367 177.935 176.600 -0.053 0.000 1.059 129 E CA 2.203 58.575 56.400 -0.047 0.000 0.954 129 E CB -0.700 28.974 29.700 -0.043 0.000 0.842 129 E HN 1.197 nan 8.360 nan 0.000 0.508 130 G N 0.359 109.121 108.800 -0.063 0.000 2.334 130 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.222 130 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.222 130 G C -0.592 174.268 174.900 -0.067 0.000 1.077 130 G CA 0.084 45.142 45.100 -0.069 0.000 0.861 130 G HN 0.259 nan 8.290 nan 0.000 0.508 131 K N -0.735 119.624 120.400 -0.069 0.000 2.589 131 K HA 0.737 5.057 4.320 -0.000 0.000 0.253 131 K C -0.258 176.304 176.600 -0.062 0.000 0.974 131 K CA -0.526 55.725 56.287 -0.060 0.000 0.835 131 K CB 1.992 34.465 32.500 -0.043 0.000 1.272 131 K HN 1.539 nan 8.250 nan 0.000 0.444 132 G N 0.680 109.438 108.800 -0.069 0.000 2.321 132 G HA2 0.349 4.309 3.960 -0.000 0.000 0.298 132 G HA3 0.349 4.309 3.960 -0.000 0.000 0.298 132 G C 0.339 175.193 174.900 -0.077 0.000 1.385 132 G CA -0.331 44.730 45.100 -0.065 0.000 0.856 132 G HN 0.600 nan 8.290 nan 0.000 0.584 133 G N 0.079 108.846 108.800 -0.055 0.000 2.491 133 G HA2 0.166 4.126 3.960 -0.000 0.000 0.218 133 G HA3 0.166 4.126 3.960 -0.000 0.000 0.218 133 G C 2.056 176.896 174.900 -0.099 0.000 1.180 133 G CA 2.885 47.957 45.100 -0.047 0.000 0.774 133 G HN 1.725 nan 8.290 nan 0.000 0.562 134 A N -0.058 122.684 122.820 -0.130 0.000 1.835 134 A HA 0.061 4.381 4.320 -0.000 0.000 0.215 134 A C 2.619 179.954 177.584 -0.415 0.000 1.199 134 A CA 1.983 53.862 52.037 -0.264 0.000 0.615 134 A CB -1.012 17.872 19.000 -0.192 0.000 0.838 134 A HN 0.307 nan 8.150 nan 0.000 0.444 135 V N 1.067 120.805 119.914 -0.293 0.000 2.317 135 V HA -0.314 3.806 4.120 -0.000 0.000 0.251 135 V C 2.696 178.622 176.094 -0.279 0.000 1.065 135 V CA 2.565 64.694 62.300 -0.286 0.000 1.049 135 V CB -0.667 31.044 31.823 -0.187 0.000 0.651 135 V HN 0.668 nan 8.190 nan 0.000 0.450 136 K N 0.823 121.098 120.400 -0.209 0.000 1.965 136 K HA -0.246 4.074 4.320 -0.000 0.000 0.218 136 K C 2.171 178.659 176.600 -0.187 0.000 1.048 136 K CA 2.156 58.350 56.287 -0.155 0.000 0.960 136 K CB -0.590 31.852 32.500 -0.098 0.000 0.732 136 K HN 0.394 nan 8.250 nan 0.000 0.444 137 K N 1.081 121.367 120.400 -0.191 0.000 2.163 137 K HA -0.245 4.075 4.320 -0.000 0.000 0.210 137 K C 2.291 178.744 176.600 -0.243 0.000 1.048 137 K CA 2.052 58.267 56.287 -0.120 0.000 0.928 137 K CB -0.207 32.296 32.500 0.005 0.000 0.716 137 K HN 0.294 nan 8.250 nan 0.000 0.459 138 K N 1.554 121.593 120.400 -0.602 0.000 1.968 138 K HA -0.245 4.075 4.320 -0.000 0.000 0.222 138 K C 1.758 178.215 176.600 -0.239 0.000 1.043 138 K CA 2.122 58.045 56.287 -0.607 0.000 0.991 138 K CB -0.184 31.951 32.500 -0.609 0.000 0.744 138 K HN 0.100 nan 8.250 nan 0.000 0.445 139 E N 0.645 120.725 120.200 -0.200 0.000 2.233 139 E HA -0.274 4.076 4.350 -0.000 0.000 0.210 139 E C 1.665 178.225 176.600 -0.066 0.000 1.046 139 E CA 2.178 58.511 56.400 -0.113 0.000 0.844 139 E CB -0.260 29.380 29.700 -0.101 0.000 0.741 139 E HN 0.462 nan 8.360 nan 0.000 0.465 140 D N -0.014 120.351 120.400 -0.059 0.000 2.088 140 D HA -0.157 4.483 4.640 -0.000 0.000 0.191 140 D C 2.041 178.354 176.300 0.021 0.000 0.992 140 D CA 1.400 55.393 54.000 -0.011 0.000 0.831 140 D CB -0.530 40.275 40.800 0.008 0.000 0.973 140 D HN 0.023 nan 8.370 nan 0.000 0.447 141 V N 0.840 120.794 119.914 0.067 0.000 2.453 141 V HA -0.281 3.839 4.120 -0.000 0.000 0.252 141 V C 2.143 178.273 176.094 0.060 0.000 1.068 141 V CA 1.769 64.137 62.300 0.113 0.000 1.070 141 V CB -0.665 31.321 31.823 0.271 0.000 0.664 141 V HN 0.201 nan 8.190 nan 0.000 0.461 142 E N 0.198 120.413 120.200 0.024 0.000 2.000 142 E HA -0.237 4.113 4.350 -0.000 0.000 0.199 142 E C 2.386 178.986 176.600 -0.001 0.000 1.011 142 E CA 1.657 58.059 56.400 0.003 0.000 0.836 142 E CB -0.239 29.446 29.700 -0.025 0.000 0.778 142 E HN 0.526 nan 8.360 nan 0.000 0.462 143 R N 0.168 120.662 120.500 -0.010 0.000 2.196 143 R HA -0.261 4.079 4.340 -0.000 0.000 0.244 143 R C 2.449 178.746 176.300 -0.005 0.000 1.121 143 R CA 2.283 58.376 56.100 -0.011 0.000 0.930 143 R CB -0.528 29.764 30.300 -0.013 0.000 0.890 143 R HN 0.228 nan 8.270 nan 0.000 0.435 144 M N 0.815 120.417 119.600 0.003 0.000 2.352 144 M HA -0.147 4.333 4.480 -0.000 0.000 0.260 144 M C 1.200 177.502 176.300 0.003 0.000 1.068 144 M CA 1.624 56.928 55.300 0.007 0.000 1.082 144 M CB -1.372 31.239 32.600 0.018 0.000 1.262 144 M HN 0.303 nan 8.290 nan 0.000 0.444 145 A N 0.998 123.821 122.820 0.005 0.000 2.565 145 A HA 0.088 4.407 4.320 -0.000 0.000 0.237 145 A C 1.256 178.838 177.584 -0.004 0.000 1.053 145 A CA 1.050 53.086 52.037 -0.002 0.000 0.755 145 A CB -0.002 18.997 19.000 -0.001 0.000 0.980 145 A HN 0.685 nan 8.150 nan 0.000 0.506 146 E N 0.427 120.625 120.200 -0.004 0.000 4.646 146 E HA -0.316 4.034 4.350 -0.000 0.000 0.164 146 E C 1.235 177.822 176.600 -0.021 0.000 0.971 146 E CA 2.529 58.923 56.400 -0.010 0.000 2.508 146 E CB -2.063 27.631 29.700 -0.010 0.000 1.645 146 E HN 1.646 nan 8.360 nan 0.000 0.567 147 A N 1.625 124.433 122.820 -0.020 0.000 1.885 147 A HA -0.207 4.113 4.320 -0.000 0.000 0.215 147 A C 1.040 178.593 177.584 -0.052 0.000 1.255 147 A CA 2.009 54.028 52.037 -0.030 0.000 0.692 147 A CB -0.976 18.012 19.000 -0.020 0.000 0.842 147 A HN 0.455 nan 8.150 nan 0.000 0.465 148 N N 0.391 119.067 118.700 -0.040 0.000 2.416 148 N HA 0.146 4.886 4.740 -0.000 0.000 0.291 148 N C 0.690 176.152 175.510 -0.080 0.000 1.257 148 N CA 0.376 53.379 53.050 -0.079 0.000 1.043 148 N CB 0.366 38.883 38.487 0.051 0.000 1.441 148 N HN 0.582 nan 8.380 nan 0.000 0.490 149 R N 2.162 122.586 120.500 -0.127 0.000 2.009 149 R HA 0.123 4.463 4.340 -0.000 0.000 0.213 149 R C 1.856 178.103 176.300 -0.090 0.000 1.297 149 R CA 0.835 56.886 56.100 -0.081 0.000 1.008 149 R CB -0.478 29.785 30.300 -0.063 0.000 0.852 149 R HN 0.386 nan 8.270 nan 0.000 0.475 150 A N 0.779 123.527 122.820 -0.120 0.000 1.942 150 A HA -0.330 3.990 4.320 -0.000 0.000 0.227 150 A C 2.130 179.720 177.584 0.010 0.000 1.445 150 A CA 2.279 54.280 52.037 -0.059 0.000 0.704 150 A CB -1.748 17.173 19.000 -0.132 0.000 0.841 150 A HN 0.700 nan 8.150 nan 0.000 0.495 151 Y N -0.450 119.749 120.300 -0.169 0.000 2.219 151 Y HA -0.231 4.319 4.550 -0.000 0.000 0.283 151 Y C 2.782 178.322 175.900 -0.600 0.000 1.191 151 Y CA 0.650 58.403 58.100 -0.577 0.000 1.199 151 Y CB -0.556 37.707 38.460 -0.329 0.000 0.972 151 Y HN 0.521 nan 8.280 nan 0.000 0.527 152 A N 1.464 124.257 122.820 -0.045 0.000 2.018 152 A HA -0.434 3.886 4.320 -0.000 0.000 0.250 152 A C 1.951 179.535 177.584 -0.001 0.000 2.130 152 A CA 2.860 54.913 52.037 0.026 0.000 0.912 152 A CB -1.881 17.162 19.000 0.072 0.000 0.799 152 A HN 0.746 nan 8.150 nan 0.000 0.504 153 H N -1.624 117.487 119.070 0.068 0.000 2.509 153 H HA -0.298 4.258 4.556 -0.000 0.000 0.290 153 H C 1.787 177.279 175.328 0.273 0.000 1.125 153 H CA 2.074 58.201 56.048 0.133 0.000 1.156 153 H CB -1.395 28.429 29.762 0.103 0.000 1.341 153 H HN 0.811 nan 8.280 nan 0.000 0.522 154 Y N 1.125 121.219 120.300 -0.342 0.000 2.365 154 Y HA -0.300 4.250 4.550 -0.000 0.000 0.287 154 Y C 1.963 177.885 175.900 0.038 0.000 1.162 154 Y CA 0.505 58.521 58.100 -0.141 0.000 1.260 154 Y CB 0.030 38.443 38.460 -0.079 0.000 0.976 154 Y HN 0.127 nan 8.280 nan 0.000 0.548 155 R N -2.110 118.540 120.500 0.249 0.000 1.619 155 R HA -0.336 4.004 4.340 -0.000 0.000 0.059 155 R C 0.006 176.518 176.300 0.354 0.000 0.951 155 R CA 1.790 58.027 56.100 0.228 0.000 1.904 155 R CB -1.644 28.756 30.300 0.166 0.000 0.286 155 R HN 0.635 nan 8.270 nan 0.000 0.719 156 W N 0.000 121.323 121.300 0.039 0.000 2.388 156 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 156 W CA 0.000 57.356 57.345 0.018 0.000 1.226 156 W CB 0.000 29.480 29.460 0.033 0.000 1.126 156 W HN 0.000 nan 8.180 nan 0.000 0.535