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 1m7e_1_C DATA FIRST_RESID 32 DATA SEQUENCE MEKTDEYLLA RFKGDGVKYK AKLIGIDDVP DARGDKMSQD SMMKLKGMAA DATA SEQUENCE AGRSQGQHKQ RIWVNISLSG IKIIDEKTGV IEHEHPVNKI SFIARDVTDN DATA SEQUENCE RAFGYVCGGE GQHQFFAIKT GQQAEPLVVD LKDLFQVIYN VKKKEEDKKK 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 32 M HA 0.000 nan 4.480 nan 0.000 0.227 32 M C 0.000 176.175 176.300 -0.208 0.000 1.140 32 M CA 0.000 55.195 55.300 -0.175 0.000 0.988 32 M CB 0.000 32.521 32.600 -0.131 0.000 1.302 33 E N 3.992 124.069 120.200 -0.206 0.000 1.896 33 E HA 0.114 4.464 4.350 -0.000 0.000 0.276 33 E C -0.790 175.661 176.600 -0.248 0.000 1.171 33 E CA 0.282 56.581 56.400 -0.168 0.000 1.118 33 E CB -0.167 29.467 29.700 -0.110 0.000 1.077 33 E HN 0.242 nan 8.360 nan 0.000 0.452 34 K N 2.027 122.298 120.400 -0.215 0.000 2.408 34 K HA 0.023 4.343 4.320 -0.000 0.000 0.231 34 K C 0.671 177.294 176.600 0.039 0.000 1.261 34 K CA -0.005 56.196 56.287 -0.142 0.000 1.193 34 K CB -0.731 31.744 32.500 -0.041 0.000 1.431 34 K HN 0.318 nan 8.250 nan 0.000 0.243 35 T N -2.215 112.374 114.554 0.058 0.000 2.868 35 T HA 0.068 4.418 4.350 -0.000 0.000 0.292 35 T C 0.940 175.724 174.700 0.140 0.000 1.028 35 T CA -0.651 61.501 62.100 0.087 0.000 1.059 35 T CB 1.051 69.959 68.868 0.066 0.000 0.991 35 T HN 0.154 nan 8.240 nan 0.000 0.531 36 D N 0.907 121.370 120.400 0.104 0.000 2.133 36 D HA -0.093 4.547 4.640 -0.000 0.000 0.195 36 D C 1.974 178.329 176.300 0.091 0.000 0.997 36 D CA 1.491 55.553 54.000 0.103 0.000 0.840 36 D CB -0.193 40.653 40.800 0.076 0.000 0.947 36 D HN 0.729 nan 8.370 nan 0.000 0.452 37 E N -0.500 119.747 120.200 0.079 0.000 2.051 37 E HA -0.172 4.178 4.350 -0.000 0.000 0.192 37 E C 1.942 178.573 176.600 0.051 0.000 0.991 37 E CA 0.721 57.154 56.400 0.055 0.000 0.799 37 E CB -0.551 29.179 29.700 0.049 0.000 0.748 37 E HN 0.506 nan 8.360 nan 0.000 0.449 38 Y N 0.577 120.860 120.300 -0.029 0.000 2.145 38 Y HA -0.230 4.320 4.550 -0.000 0.000 0.286 38 Y C 1.777 177.615 175.900 -0.105 0.000 1.145 38 Y CA 1.224 59.287 58.100 -0.061 0.000 1.148 38 Y CB -0.273 38.154 38.460 -0.055 0.000 0.981 38 Y HN 0.011 nan 8.280 nan 0.000 0.507 39 L N -0.026 121.186 121.223 -0.018 0.000 2.042 39 L HA -0.241 4.099 4.340 -0.000 0.000 0.210 39 L C 2.404 179.175 176.870 -0.164 0.000 1.076 39 L CA 1.265 56.024 54.840 -0.135 0.000 0.749 39 L CB -1.342 40.826 42.059 0.182 0.000 0.893 39 L HN 0.357 nan 8.230 nan 0.000 0.432 40 L N -0.734 120.464 121.223 -0.042 0.000 2.017 40 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 40 L C 2.624 179.434 176.870 -0.101 0.000 1.073 40 L CA 2.116 56.951 54.840 -0.008 0.000 0.745 40 L CB -1.650 40.416 42.059 0.011 0.000 0.894 40 L HN 0.310 nan 8.230 nan 0.000 0.432 41 A N -0.714 122.001 122.820 -0.176 0.000 2.019 41 A HA -0.232 4.088 4.320 -0.000 0.000 0.219 41 A C 2.502 179.899 177.584 -0.313 0.000 1.164 41 A CA 1.611 53.526 52.037 -0.204 0.000 0.644 41 A CB -0.510 18.374 19.000 -0.193 0.000 0.805 41 A HN 0.392 nan 8.150 nan 0.000 0.449 42 R N -1.690 118.484 120.500 -0.544 0.000 2.075 42 R HA -0.027 4.313 4.340 -0.000 0.000 0.226 42 R C 0.758 176.722 176.300 -0.561 0.000 1.114 42 R CA 1.414 57.083 56.100 -0.719 0.000 0.972 42 R CB -0.182 29.394 30.300 -1.207 0.000 0.869 42 R HN 0.454 nan 8.270 nan 0.000 0.437 43 F N 1.048 120.928 119.950 -0.117 0.000 2.693 43 F HA 0.292 4.819 4.527 0.000 0.000 0.303 43 F C 0.677 176.447 175.800 -0.050 0.000 1.097 43 F CA -0.249 57.712 58.000 -0.064 0.000 1.330 43 F CB -0.030 38.948 39.000 -0.036 0.000 1.067 43 F HN -0.242 nan 8.300 nan 0.000 0.565 44 K N 1.180 121.607 120.400 0.045 0.000 2.270 44 K HA 0.389 4.709 4.320 -0.000 0.000 0.276 44 K C 1.070 177.674 176.600 0.007 0.000 1.023 44 K CA 1.075 57.376 56.287 0.022 0.000 0.955 44 K CB 0.557 33.045 32.500 -0.020 0.000 0.975 44 K HN 0.437 nan 8.250 nan 0.000 0.471 45 G N 4.858 113.664 108.800 0.010 0.000 2.565 45 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.295 45 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.295 45 G C 0.553 175.453 174.900 -0.001 0.000 1.165 45 G CA 0.454 45.551 45.100 -0.004 0.000 0.977 45 G HN 0.714 nan 8.290 nan 0.000 0.546 46 D N 2.884 123.271 120.400 -0.021 0.000 2.312 46 D HA 0.271 4.911 4.640 -0.000 0.000 0.211 46 D C 1.936 178.233 176.300 -0.005 0.000 0.964 46 D CA 2.258 56.241 54.000 -0.028 0.000 0.877 46 D CB -0.509 40.253 40.800 -0.063 0.000 0.924 46 D HN 1.558 nan 8.370 nan 0.000 0.515 47 G N 0.364 109.170 108.800 0.011 0.000 2.574 47 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.282 47 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.282 47 G C 0.075 174.987 174.900 0.020 0.000 1.257 47 G CA 0.168 45.305 45.100 0.062 0.000 0.956 47 G HN 0.212 nan 8.290 nan 0.000 0.560 48 V N 0.874 120.849 119.914 0.102 0.000 2.837 48 V HA 0.735 4.855 4.120 -0.000 0.000 0.310 48 V C 0.503 176.620 176.094 0.039 0.000 1.059 48 V CA 0.049 62.368 62.300 0.032 0.000 1.004 48 V CB 1.739 33.632 31.823 0.117 0.000 1.045 48 V HN 0.907 nan 8.190 nan 0.000 0.465 49 K N 1.485 121.821 120.400 -0.107 0.000 2.468 49 K HA 0.582 4.902 4.320 -0.000 0.000 0.252 49 K C -2.206 174.372 176.600 -0.036 0.000 0.932 49 K CA -0.596 55.693 56.287 0.003 0.000 0.794 49 K CB 1.908 34.316 32.500 -0.154 0.000 1.241 49 K HN 0.627 nan 8.250 nan 0.000 0.428 50 Y N 1.414 121.930 120.300 0.360 0.000 2.462 50 Y HA 0.331 4.881 4.550 0.000 0.000 0.346 50 Y C -0.274 175.836 175.900 0.349 0.000 0.976 50 Y CA -0.934 57.367 58.100 0.336 0.000 1.044 50 Y CB 2.069 40.652 38.460 0.205 0.000 1.230 50 Y HN 0.429 nan 8.280 nan 0.000 0.455 51 K N 1.905 122.456 120.400 0.252 0.000 2.249 51 K HA 0.794 5.114 4.320 -0.000 0.000 0.280 51 K C -0.844 175.745 176.600 -0.019 0.000 1.033 51 K CA 0.121 56.291 56.287 -0.195 0.000 0.946 51 K CB 0.572 32.884 32.500 -0.313 0.000 1.005 51 K HN 0.808 nan 8.250 nan 0.000 0.469 52 A N 3.346 126.117 122.820 -0.082 0.000 2.483 52 A HA 0.585 4.905 4.320 -0.000 0.000 0.306 52 A C -1.593 175.969 177.584 -0.037 0.000 1.137 52 A CA -0.881 51.155 52.037 -0.002 0.000 0.626 52 A CB 0.977 20.035 19.000 0.096 0.000 1.352 52 A HN 0.599 nan 8.150 nan 0.000 0.508 53 K N -0.417 119.975 120.400 -0.013 0.000 2.426 53 K HA 0.570 4.890 4.320 -0.000 0.000 0.251 53 K C -1.679 174.909 176.600 -0.020 0.000 0.941 53 K CA -0.793 55.481 56.287 -0.020 0.000 0.808 53 K CB 2.462 34.944 32.500 -0.030 0.000 1.265 53 K HN 0.495 nan 8.250 nan 0.000 0.432 54 L N 4.378 125.594 121.223 -0.010 0.000 2.295 54 L HA 0.252 4.592 4.340 -0.000 0.000 0.288 54 L C 0.527 177.362 176.870 -0.058 0.000 1.079 54 L CA 0.415 55.238 54.840 -0.029 0.000 0.830 54 L CB -0.005 42.062 42.059 0.012 0.000 1.200 54 L HN 0.751 nan 8.230 nan 0.000 0.438 55 I N 3.853 124.369 120.570 -0.091 0.000 2.315 55 I HA 0.111 4.281 4.170 -0.000 0.000 0.248 55 I C 1.273 177.336 176.117 -0.090 0.000 1.117 55 I CA 1.082 62.334 61.300 -0.081 0.000 1.404 55 I CB -0.419 37.533 38.000 -0.080 0.000 1.071 55 I HN 0.806 nan 8.210 nan 0.000 0.419 56 G N 0.217 108.931 108.800 -0.144 0.000 2.321 56 G HA2 0.401 4.361 3.960 -0.000 0.000 0.298 56 G HA3 0.401 4.361 3.960 -0.000 0.000 0.298 56 G C -1.531 173.178 174.900 -0.318 0.000 1.385 56 G CA -0.795 44.202 45.100 -0.172 0.000 0.856 56 G HN -0.047 nan 8.290 nan 0.000 0.584 57 I N 0.452 120.817 120.570 -0.343 0.000 2.545 57 I HA 0.564 4.734 4.170 -0.000 0.000 0.292 57 I C -1.375 174.577 176.117 -0.274 0.000 1.040 57 I CA -0.665 60.312 61.300 -0.538 0.000 1.068 57 I CB 2.465 40.035 38.000 -0.717 0.000 1.251 57 I HN 0.513 nan 8.210 nan 0.000 0.424 58 D N 3.966 124.245 120.400 -0.201 0.000 2.934 58 D HA 0.261 4.901 4.640 -0.000 0.000 0.230 58 D C -1.244 175.042 176.300 -0.023 0.000 1.204 58 D CA -0.397 53.563 54.000 -0.067 0.000 0.873 58 D CB 1.972 42.774 40.800 0.003 0.000 1.645 58 D HN 0.304 nan 8.370 nan 0.000 0.502 59 D N 1.725 122.116 120.400 -0.015 0.000 2.390 59 D HA 0.235 4.875 4.640 -0.000 0.000 0.249 59 D C -0.377 175.941 176.300 0.030 0.000 1.144 59 D CA 0.109 54.120 54.000 0.020 0.000 0.880 59 D CB 1.761 42.570 40.800 0.015 0.000 1.182 59 D HN 0.022 nan 8.370 nan 0.000 0.451 60 V N 4.279 124.232 119.914 0.066 0.000 2.735 60 V HA 0.195 4.315 4.120 -0.000 0.000 0.310 60 V C -1.412 174.710 176.094 0.046 0.000 1.061 60 V CA -1.479 60.842 62.300 0.036 0.000 0.913 60 V CB 2.582 34.433 31.823 0.046 0.000 1.005 60 V HN 0.423 nan 8.190 nan 0.000 0.428 61 P HA 0.043 nan 4.420 nan 0.000 0.225 61 P C -0.186 177.055 177.300 -0.099 0.000 1.156 61 P CA 0.785 63.871 63.100 -0.022 0.000 0.787 61 P CB 0.617 32.289 31.700 -0.047 0.000 0.802 62 D N -2.038 118.212 120.400 -0.249 0.000 2.592 62 D HA 0.476 5.116 4.640 -0.000 0.000 0.263 62 D C 0.605 176.413 176.300 -0.821 0.000 1.132 62 D CA -0.586 53.111 54.000 -0.503 0.000 0.996 62 D CB 0.829 41.447 40.800 -0.303 0.000 1.442 62 D HN -0.245 nan 8.370 nan 0.000 0.486 63 A N 0.077 122.386 122.820 -0.852 0.000 2.072 63 A HA 0.172 4.492 4.320 -0.000 0.000 0.216 63 A C 0.671 178.156 177.584 -0.166 0.000 1.156 63 A CA 1.062 52.847 52.037 -0.419 0.000 0.701 63 A CB -0.060 18.892 19.000 -0.080 0.000 0.816 63 A HN 0.395 nan 8.150 nan 0.000 0.458 64 R N -2.967 117.339 120.500 -0.322 0.000 2.869 64 R HA 0.610 4.950 4.340 -0.000 0.000 0.263 64 R C -0.750 175.075 176.300 -0.792 0.000 1.066 64 R CA -0.156 55.568 56.100 -0.626 0.000 0.960 64 R CB 1.847 31.959 30.300 -0.313 0.000 1.221 64 R HN 0.586 nan 8.270 nan 0.000 0.474 65 G N 1.061 109.086 108.800 -1.292 0.000 2.944 65 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.471 65 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.471 65 G C -0.771 173.829 174.900 -0.500 0.000 1.388 65 G CA -0.750 43.946 45.100 -0.674 0.000 1.087 65 G HN 0.546 nan 8.290 nan 0.000 0.596 66 D N 0.897 121.196 120.400 -0.169 0.000 2.097 66 D HA -0.066 4.574 4.640 -0.000 0.000 0.197 66 D C 2.333 178.602 176.300 -0.053 0.000 0.984 66 D CA 0.945 54.967 54.000 0.036 0.000 0.826 66 D CB 0.210 41.069 40.800 0.098 0.000 0.973 66 D HN 0.367 nan 8.370 nan 0.000 0.460 67 K N 0.685 121.033 120.400 -0.087 0.000 2.026 67 K HA -0.088 4.232 4.320 -0.000 0.000 0.208 67 K C 2.092 178.603 176.600 -0.147 0.000 1.048 67 K CA 0.614 56.843 56.287 -0.096 0.000 0.929 67 K CB -0.510 31.939 32.500 -0.084 0.000 0.713 67 K HN 0.213 nan 8.250 nan 0.000 0.439 68 M N 0.421 119.907 119.600 -0.191 0.000 2.108 68 M HA -0.177 4.303 4.480 -0.000 0.000 0.261 68 M C 1.866 177.970 176.300 -0.326 0.000 1.066 68 M CA 1.775 56.937 55.300 -0.230 0.000 1.107 68 M CB -0.025 32.426 32.600 -0.247 0.000 1.356 68 M HN -0.028 nan 8.290 nan 0.000 0.406 69 S N 0.295 115.781 115.700 -0.357 0.000 2.383 69 S HA -0.210 4.260 4.470 -0.000 0.000 0.227 69 S C 1.724 176.003 174.600 -0.535 0.000 1.026 69 S CA 1.537 59.379 58.200 -0.598 0.000 0.981 69 S CB -0.392 62.689 63.200 -0.198 0.000 0.818 69 S HN 0.618 nan 8.310 nan 0.000 0.472 70 Q N 1.048 120.703 119.800 -0.243 0.000 2.050 70 Q HA -0.202 4.138 4.340 -0.000 0.000 0.202 70 Q C 1.200 177.098 176.000 -0.169 0.000 0.980 70 Q CA 1.661 57.376 55.803 -0.148 0.000 0.840 70 Q CB -0.192 28.502 28.738 -0.073 0.000 0.898 70 Q HN 0.360 nan 8.270 nan 0.000 0.424 71 D N -0.056 120.237 120.400 -0.180 0.000 2.133 71 D HA -0.132 4.508 4.640 -0.000 0.000 0.195 71 D C 2.041 178.241 176.300 -0.167 0.000 0.997 71 D CA 1.419 55.331 54.000 -0.147 0.000 0.840 71 D CB -0.293 40.426 40.800 -0.136 0.000 0.947 71 D HN 0.146 nan 8.370 nan 0.000 0.452 72 S N 0.081 115.613 115.700 -0.280 0.000 2.348 72 S HA -0.162 4.308 4.470 -0.000 0.000 0.221 72 S C 1.813 176.343 174.600 -0.117 0.000 1.033 72 S CA 1.123 59.178 58.200 -0.241 0.000 1.010 72 S CB -0.201 62.737 63.200 -0.437 0.000 0.891 72 S HN 0.168 nan 8.310 nan 0.000 0.442 73 M N 1.120 120.626 119.600 -0.157 0.000 2.082 73 M HA -0.093 4.387 4.480 -0.000 0.000 0.258 73 M C 1.967 178.275 176.300 0.013 0.000 1.069 73 M CA 1.702 57.044 55.300 0.070 0.000 1.102 73 M CB -0.585 32.069 32.600 0.091 0.000 1.336 73 M HN 0.226 nan 8.290 nan 0.000 0.404 74 M N 0.010 119.590 119.600 -0.032 0.000 2.086 74 M HA -0.193 4.286 4.480 -0.000 0.000 0.261 74 M C 2.151 178.436 176.300 -0.025 0.000 1.067 74 M CA 1.879 57.164 55.300 -0.026 0.000 1.116 74 M CB -0.660 31.917 32.600 -0.038 0.000 1.348 74 M HN 0.336 nan 8.290 nan 0.000 0.407 75 K N -0.091 120.288 120.400 -0.036 0.000 2.057 75 K HA -0.157 4.163 4.320 -0.000 0.000 0.207 75 K C 1.844 178.432 176.600 -0.021 0.000 1.049 75 K CA 1.407 57.675 56.287 -0.031 0.000 0.931 75 K CB -0.332 32.145 32.500 -0.040 0.000 0.714 75 K HN 0.367 nan 8.250 nan 0.000 0.440 76 L N 0.776 121.993 121.223 -0.011 0.000 2.046 76 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 76 L C 2.525 179.387 176.870 -0.014 0.000 1.077 76 L CA 1.350 56.183 54.840 -0.010 0.000 0.747 76 L CB -0.305 41.760 42.059 0.009 0.000 0.896 76 L HN 0.163 nan 8.230 nan 0.000 0.432 77 K N -0.091 120.305 120.400 -0.007 0.000 2.211 77 K HA -0.074 4.246 4.320 -0.000 0.000 0.203 77 K C 2.117 178.707 176.600 -0.016 0.000 1.050 77 K CA 0.998 57.278 56.287 -0.012 0.000 0.945 77 K CB -0.263 32.233 32.500 -0.005 0.000 0.732 77 K HN 0.379 nan 8.250 nan 0.000 0.451 78 G N 1.228 110.018 108.800 -0.016 0.000 2.404 78 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.215 78 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.215 78 G C 1.473 176.363 174.900 -0.016 0.000 1.174 78 G CA 0.617 45.708 45.100 -0.016 0.000 0.780 78 G HN 0.120 nan 8.290 nan 0.000 0.537 79 M N 0.806 120.395 119.600 -0.018 0.000 2.086 79 M HA 0.026 4.506 4.480 -0.000 0.000 0.261 79 M C 3.055 179.345 176.300 -0.016 0.000 1.067 79 M CA 1.411 56.700 55.300 -0.017 0.000 1.116 79 M CB -0.226 32.362 32.600 -0.021 0.000 1.348 79 M HN 0.298 nan 8.290 nan 0.000 0.407 80 A N 0.386 123.193 122.820 -0.021 0.000 1.940 80 A HA -0.085 4.235 4.320 -0.000 0.000 0.219 80 A C 2.349 179.920 177.584 -0.023 0.000 1.176 80 A CA 1.941 53.964 52.037 -0.023 0.000 0.631 80 A CB -0.912 18.068 19.000 -0.034 0.000 0.814 80 A HN 0.514 nan 8.150 nan 0.000 0.446 81 A N -0.103 122.704 122.820 -0.022 0.000 1.877 81 A HA 0.173 4.493 4.320 -0.000 0.000 0.216 81 A C 2.523 180.102 177.584 -0.009 0.000 1.186 81 A CA 2.039 54.064 52.037 -0.020 0.000 0.620 81 A CB -1.072 17.918 19.000 -0.018 0.000 0.822 81 A HN 1.084 nan 8.150 nan 0.000 0.443 82 A N -0.472 122.344 122.820 -0.007 0.000 1.940 82 A HA 0.082 4.402 4.320 -0.000 0.000 0.219 82 A C 2.391 179.978 177.584 0.005 0.000 1.176 82 A CA 2.028 54.064 52.037 -0.002 0.000 0.631 82 A CB -1.362 17.636 19.000 -0.004 0.000 0.814 82 A HN 0.730 nan 8.150 nan 0.000 0.446 83 G N -0.856 107.948 108.800 0.006 0.000 2.402 83 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.216 83 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.216 83 G C 1.729 176.652 174.900 0.039 0.000 1.162 83 G CA 0.953 46.065 45.100 0.019 0.000 0.777 83 G HN 0.548 nan 8.290 nan 0.000 0.539 84 R N 0.846 121.363 120.500 0.029 0.000 2.120 84 R HA -0.095 4.245 4.340 -0.000 0.000 0.234 84 R C 2.720 179.052 176.300 0.053 0.000 1.123 84 R CA 1.621 57.750 56.100 0.049 0.000 0.975 84 R CB -0.222 30.063 30.300 -0.024 0.000 0.866 84 R HN 0.475 nan 8.270 nan 0.000 0.446 85 S N -0.414 115.303 115.700 0.027 0.000 2.603 85 S HA -0.028 4.442 4.470 -0.000 0.000 0.229 85 S C 0.970 175.586 174.600 0.027 0.000 0.972 85 S CA 0.436 58.650 58.200 0.024 0.000 0.935 85 S CB 0.348 63.556 63.200 0.012 0.000 0.769 85 S HN 0.313 nan 8.310 nan 0.000 0.536 86 Q N 0.239 120.058 119.800 0.033 0.000 2.141 86 Q HA 0.305 4.645 4.340 -0.000 0.000 0.248 86 Q C 0.875 176.894 176.000 0.032 0.000 0.834 86 Q CA 0.301 56.120 55.803 0.026 0.000 1.096 86 Q CB 0.642 29.391 28.738 0.018 0.000 1.189 86 Q HN 0.691 nan 8.270 nan 0.000 0.471 87 G N 1.683 110.515 108.800 0.053 0.000 2.153 87 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.252 87 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.252 87 G C -0.010 174.917 174.900 0.045 0.000 0.994 87 G CA 0.240 45.364 45.100 0.040 0.000 0.698 87 G HN 0.357 nan 8.290 nan 0.000 0.521 88 Q N 0.035 119.900 119.800 0.108 0.000 2.325 88 Q HA 0.564 4.904 4.340 -0.000 0.000 0.262 88 Q C -0.409 175.738 176.000 0.244 0.000 0.968 88 Q CA -0.743 55.126 55.803 0.111 0.000 0.877 88 Q CB 1.187 29.961 28.738 0.060 0.000 1.253 88 Q HN 0.496 nan 8.270 nan 0.000 0.448 89 H N 0.801 119.867 119.070 -0.007 0.000 2.525 89 H HA 0.320 4.876 4.556 -0.000 0.000 0.340 89 H C -0.407 174.915 175.328 -0.010 0.000 1.168 89 H CA -0.780 55.262 56.048 -0.009 0.000 1.247 89 H CB 0.968 30.724 29.762 -0.010 0.000 1.568 89 H HN 0.330 nan 8.280 nan 0.000 0.536 90 K N 1.048 121.488 120.400 0.066 0.000 2.355 90 K HA 0.044 4.364 4.320 -0.000 0.000 0.270 90 K C 0.252 176.878 176.600 0.043 0.000 1.003 90 K CA -0.289 56.013 56.287 0.024 0.000 0.957 90 K CB 0.698 33.186 32.500 -0.021 0.000 0.939 90 K HN 0.508 nan 8.250 nan 0.000 0.482 91 Q N 2.534 122.353 119.800 0.032 0.000 2.274 91 Q HA -0.050 4.290 4.340 -0.000 0.000 0.280 91 Q C -0.458 175.553 176.000 0.018 0.000 1.047 91 Q CA 0.023 55.847 55.803 0.035 0.000 0.907 91 Q CB 0.591 29.357 28.738 0.047 0.000 1.171 91 Q HN 0.288 nan 8.270 nan 0.000 0.381 92 R N 4.306 124.809 120.500 0.005 0.000 2.347 92 R HA 0.340 4.680 4.340 -0.000 0.000 0.304 92 R C -0.407 175.860 176.300 -0.054 0.000 1.072 92 R CA 0.225 56.300 56.100 -0.043 0.000 0.980 92 R CB 0.199 30.462 30.300 -0.060 0.000 0.986 92 R HN 0.633 nan 8.270 nan 0.000 0.448 93 I N -0.814 119.703 120.570 -0.089 0.000 3.343 93 I HA 0.650 4.820 4.170 -0.000 0.000 0.315 93 I C -1.299 174.737 176.117 -0.134 0.000 1.153 93 I CA -1.434 59.845 61.300 -0.035 0.000 0.952 93 I CB 1.871 39.924 38.000 0.088 0.000 1.287 93 I HN 0.490 nan 8.210 nan 0.000 0.472 94 W N 1.519 122.881 121.300 0.104 0.000 2.600 94 W HA 0.661 5.321 4.660 -0.000 0.000 0.325 94 W C -1.157 175.445 176.519 0.138 0.000 1.034 94 W CA -0.902 56.510 57.345 0.113 0.000 1.226 94 W CB 2.182 31.692 29.460 0.083 0.000 1.379 94 W HN 0.124 nan 8.180 nan 0.000 0.466 95 V N 4.821 125.010 119.914 0.459 0.000 2.318 95 V HA 0.172 4.292 4.120 -0.000 0.000 0.271 95 V C -0.022 176.290 176.094 0.363 0.000 1.030 95 V CA -0.791 61.726 62.300 0.363 0.000 0.844 95 V CB 0.629 32.665 31.823 0.355 0.000 1.015 95 V HN 0.466 nan 8.190 nan 0.000 0.460 96 N N 5.950 124.801 118.700 0.251 0.000 2.425 96 N HA 0.455 5.195 4.740 -0.000 0.000 0.268 96 N C -1.020 174.570 175.510 0.133 0.000 0.991 96 N CA -0.350 52.804 53.050 0.173 0.000 0.931 96 N CB 1.383 39.925 38.487 0.091 0.000 1.130 96 N HN 0.565 nan 8.380 nan 0.000 0.493 97 I N 2.467 123.128 120.570 0.153 0.000 2.362 97 I HA 0.248 4.418 4.170 -0.000 0.000 0.289 97 I C 0.203 176.389 176.117 0.115 0.000 0.994 97 I CA -0.358 60.994 61.300 0.086 0.000 1.158 97 I CB 1.474 39.523 38.000 0.081 0.000 1.315 97 I HN 0.554 nan 8.210 nan 0.000 0.451 98 S N 5.176 120.898 115.700 0.037 0.000 2.752 98 S HA 0.413 4.883 4.470 -0.000 0.000 0.284 98 S C 0.203 174.815 174.600 0.020 0.000 1.189 98 S CA -0.754 57.503 58.200 0.094 0.000 0.835 98 S CB 1.220 64.470 63.200 0.082 0.000 1.192 98 S HN 0.307 nan 8.310 nan 0.000 0.506 99 L N 1.770 123.036 121.223 0.072 0.000 2.261 99 L HA 0.072 4.412 4.340 -0.000 0.000 0.216 99 L C 2.490 179.373 176.870 0.022 0.000 1.114 99 L CA 1.695 56.563 54.840 0.046 0.000 0.777 99 L CB -1.604 40.495 42.059 0.066 0.000 0.910 99 L HN 0.807 nan 8.230 nan 0.000 0.440 100 S N -0.934 114.777 115.700 0.019 0.000 2.522 100 S HA 0.333 4.803 4.470 -0.000 0.000 0.227 100 S C 1.270 175.872 174.600 0.004 0.000 0.986 100 S CA 0.569 58.774 58.200 0.009 0.000 0.929 100 S CB -0.058 63.146 63.200 0.006 0.000 0.769 100 S HN 0.665 nan 8.310 nan 0.000 0.529 101 G N 1.331 110.131 108.800 0.000 0.000 2.501 101 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.213 101 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.213 101 G C -0.789 174.098 174.900 -0.022 0.000 1.158 101 G CA -0.579 44.521 45.100 0.000 0.000 1.079 101 G HN 0.305 nan 8.290 nan 0.000 0.586 102 I N 1.274 121.826 120.570 -0.030 0.000 2.441 102 I HA 0.497 4.667 4.170 -0.000 0.000 0.295 102 I C 0.008 176.121 176.117 -0.007 0.000 0.994 102 I CA -0.623 60.658 61.300 -0.031 0.000 1.144 102 I CB 1.936 39.860 38.000 -0.127 0.000 1.314 102 I HN 0.321 nan 8.210 nan 0.000 0.445 103 K N 6.376 126.798 120.400 0.036 0.000 2.376 103 K HA 0.552 4.872 4.320 -0.000 0.000 0.257 103 K C -1.150 175.520 176.600 0.116 0.000 0.939 103 K CA -0.771 55.539 56.287 0.037 0.000 0.809 103 K CB 2.303 34.824 32.500 0.035 0.000 1.121 103 K HN 0.358 nan 8.250 nan 0.000 0.425 104 I N 5.297 125.947 120.570 0.134 0.000 2.312 104 I HA 0.354 4.524 4.170 -0.000 0.000 0.290 104 I C 0.017 176.257 176.117 0.205 0.000 1.008 104 I CA -0.508 60.922 61.300 0.217 0.000 1.226 104 I CB 0.549 38.726 38.000 0.295 0.000 1.371 104 I HN 0.513 nan 8.210 nan 0.000 0.468 105 I N 4.414 125.126 120.570 0.236 0.000 2.474 105 I HA 0.236 4.406 4.170 -0.000 0.000 0.294 105 I C -0.019 176.245 176.117 0.246 0.000 1.005 105 I CA -0.871 60.565 61.300 0.226 0.000 1.113 105 I CB 2.350 40.496 38.000 0.244 0.000 1.289 105 I HN 0.442 nan 8.210 nan 0.000 0.436 106 D N 3.951 124.461 120.400 0.183 0.000 2.383 106 D HA -0.023 4.617 4.640 -0.000 0.000 0.252 106 D C 1.095 177.509 176.300 0.190 0.000 1.166 106 D CA 0.263 54.350 54.000 0.146 0.000 0.879 106 D CB 1.084 41.946 40.800 0.103 0.000 1.164 106 D HN 0.612 nan 8.370 nan 0.000 0.462 107 E N 2.827 123.094 120.200 0.112 0.000 2.110 107 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 107 E C 1.108 177.794 176.600 0.143 0.000 0.988 107 E CA 0.908 57.368 56.400 0.100 0.000 0.804 107 E CB 0.303 29.904 29.700 -0.164 0.000 0.745 107 E HN 0.351 nan 8.360 nan 0.000 0.458 108 K N -0.150 120.302 120.400 0.087 0.000 1.991 108 K HA -0.078 4.242 4.320 -0.000 0.000 0.207 108 K C 2.475 179.124 176.600 0.082 0.000 1.045 108 K CA 1.918 58.249 56.287 0.074 0.000 0.937 108 K CB -0.907 31.621 32.500 0.046 0.000 0.720 108 K HN 0.315 nan 8.250 nan 0.000 0.438 109 T N -2.767 111.834 114.554 0.078 0.000 3.035 109 T HA 0.134 4.484 4.350 -0.000 0.000 0.259 109 T C 1.478 176.223 174.700 0.075 0.000 1.078 109 T CA 1.078 63.218 62.100 0.065 0.000 1.132 109 T CB 0.031 68.929 68.868 0.050 0.000 0.900 109 T HN 0.387 nan 8.240 nan 0.000 0.480 110 G N 0.799 109.664 108.800 0.109 0.000 2.143 110 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.249 110 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.249 110 G C 0.063 175.006 174.900 0.072 0.000 0.981 110 G CA -0.010 45.152 45.100 0.104 0.000 0.665 110 G HN 0.735 nan 8.290 nan 0.000 0.528 111 V N 1.701 121.655 119.914 0.067 0.000 2.614 111 V HA 0.325 4.445 4.120 -0.000 0.000 0.291 111 V C 1.285 177.407 176.094 0.046 0.000 1.049 111 V CA -0.164 62.160 62.300 0.041 0.000 1.038 111 V CB 1.383 33.223 31.823 0.029 0.000 0.980 111 V HN 0.305 nan 8.190 nan 0.000 0.481 112 I N 4.239 124.822 120.570 0.021 0.000 2.329 112 I HA 0.117 4.287 4.170 -0.000 0.000 0.295 112 I C 1.222 177.324 176.117 -0.026 0.000 1.109 112 I CA 0.016 61.325 61.300 0.016 0.000 1.297 112 I CB 0.692 38.691 38.000 -0.003 0.000 1.433 112 I HN 0.699 nan 8.210 nan 0.000 0.509 113 E N 3.874 124.071 120.200 -0.006 0.000 2.047 113 E HA -0.059 4.291 4.350 -0.000 0.000 0.191 113 E C -0.384 175.953 176.600 -0.438 0.000 0.987 113 E CA 1.525 57.840 56.400 -0.142 0.000 0.799 113 E CB 0.222 29.963 29.700 0.067 0.000 0.752 113 E HN 0.597 nan 8.360 nan 0.000 0.449 114 H N -1.735 117.325 119.070 -0.017 0.000 2.961 114 H HA 0.490 5.046 4.556 -0.000 0.000 0.371 114 H C -1.078 174.061 175.328 -0.315 0.000 1.190 114 H CA -0.808 55.140 56.048 -0.166 0.000 1.138 114 H CB 1.661 31.318 29.762 -0.175 0.000 1.816 114 H HN -0.120 nan 8.280 nan 0.000 0.551 115 E N 1.252 121.241 120.200 -0.352 0.000 2.274 115 E HA 0.285 4.635 4.350 -0.000 0.000 0.269 115 E C -1.524 174.837 176.600 -0.398 0.000 0.891 115 E CA -0.783 55.437 56.400 -0.300 0.000 0.784 115 E CB 1.102 30.730 29.700 -0.121 0.000 1.225 115 E HN 0.734 nan 8.360 nan 0.000 0.412 116 H N 3.919 122.976 119.070 -0.022 0.000 2.800 116 H HA 0.325 4.881 4.556 -0.000 0.000 0.322 116 H C -2.432 172.868 175.328 -0.047 0.000 0.979 116 H CA -2.077 53.947 56.048 -0.039 0.000 1.277 116 H CB 1.409 31.127 29.762 -0.075 0.000 1.484 116 H HN 0.264 nan 8.280 nan 0.000 0.512 117 P HA -0.098 nan 4.420 nan 0.000 0.269 117 P C 1.061 178.359 177.300 -0.003 0.000 1.209 117 P CA -0.098 63.015 63.100 0.022 0.000 0.776 117 P CB 1.131 32.840 31.700 0.015 0.000 0.876 118 V N 2.398 122.299 119.914 -0.022 0.000 2.317 118 V HA -0.304 3.816 4.120 -0.000 0.000 0.251 118 V C 1.688 177.662 176.094 -0.201 0.000 1.065 118 V CA 2.663 64.908 62.300 -0.092 0.000 1.049 118 V CB -1.653 30.140 31.823 -0.049 0.000 0.651 118 V HN 0.725 nan 8.190 nan 0.000 0.450 119 N N -0.495 118.138 118.700 -0.112 0.000 2.567 119 N HA -0.077 4.663 4.740 -0.000 0.000 0.195 119 N C 1.177 176.644 175.510 -0.073 0.000 1.242 119 N CA 0.533 53.522 53.050 -0.103 0.000 0.884 119 N CB 0.022 38.478 38.487 -0.052 0.000 1.007 119 N HN 0.268 nan 8.380 nan 0.000 0.450 120 K N -0.004 120.358 120.400 -0.063 0.000 2.440 120 K HA 0.286 4.606 4.320 -0.000 0.000 0.207 120 K C -0.183 176.409 176.600 -0.012 0.000 1.112 120 K CA -0.097 56.180 56.287 -0.016 0.000 1.036 120 K CB 1.049 33.567 32.500 0.029 0.000 0.935 120 K HN 0.290 nan 8.250 nan 0.000 0.564 121 I N 2.525 123.051 120.570 -0.073 0.000 2.291 121 I HA 0.022 4.192 4.170 -0.000 0.000 0.290 121 I C 1.225 177.309 176.117 -0.055 0.000 1.050 121 I CA -0.104 61.182 61.300 -0.023 0.000 1.245 121 I CB 1.361 39.345 38.000 -0.028 0.000 1.405 121 I HN -0.027 nan 8.210 nan 0.000 0.478 122 S N 5.754 121.519 115.700 0.109 0.000 2.456 122 S HA 0.145 4.615 4.470 -0.000 0.000 0.224 122 S C 0.136 174.904 174.600 0.280 0.000 1.035 122 S CA 0.136 58.420 58.200 0.140 0.000 0.940 122 S CB 0.200 63.517 63.200 0.195 0.000 0.799 122 S HN 0.480 nan 8.310 nan 0.000 0.508 123 F N 1.077 121.132 119.950 0.174 0.000 2.596 123 F HA 0.603 5.130 4.527 0.000 0.000 0.311 123 F C -1.857 174.127 175.800 0.307 0.000 1.116 123 F CA -1.488 56.637 58.000 0.209 0.000 0.957 123 F CB 1.486 40.584 39.000 0.164 0.000 1.250 123 F HN -0.095 nan 8.300 nan 0.000 0.444 124 I N 5.000 125.401 120.570 -0.283 0.000 2.339 124 I HA 0.504 4.674 4.170 -0.000 0.000 0.290 124 I C -0.133 175.787 176.117 -0.328 0.000 0.994 124 I CA -0.609 60.648 61.300 -0.071 0.000 1.191 124 I CB 0.908 38.852 38.000 -0.093 0.000 1.343 124 I HN 0.702 nan 8.210 nan 0.000 0.458 125 A N 7.043 129.978 122.820 0.191 0.000 2.292 125 A HA 0.686 5.006 4.320 -0.000 0.000 0.319 125 A C 0.065 177.822 177.584 0.288 0.000 1.206 125 A CA -0.647 51.582 52.037 0.319 0.000 0.835 125 A CB 0.721 20.126 19.000 0.674 0.000 1.164 125 A HN 0.721 nan 8.150 nan 0.000 0.505 126 R N 1.348 121.956 120.500 0.180 0.000 2.404 126 R HA 0.375 4.715 4.340 -0.000 0.000 0.291 126 R C -1.110 175.292 176.300 0.170 0.000 1.025 126 R CA -0.291 55.900 56.100 0.151 0.000 0.991 126 R CB 0.862 31.200 30.300 0.063 0.000 1.053 126 R HN 0.678 nan 8.270 nan 0.000 0.479 127 D N 4.129 124.629 120.400 0.167 0.000 2.467 127 D HA 0.034 4.674 4.640 -0.000 0.000 0.220 127 D C 0.976 177.328 176.300 0.086 0.000 1.103 127 D CA -0.472 53.607 54.000 0.131 0.000 0.886 127 D CB 1.390 42.274 40.800 0.140 0.000 1.025 127 D HN 0.375 nan 8.370 nan 0.000 0.514 128 V N 2.138 122.092 119.914 0.066 0.000 3.241 128 V HA -0.091 4.029 4.120 -0.000 0.000 0.269 128 V C 1.556 177.672 176.094 0.036 0.000 1.151 128 V CA 1.966 64.293 62.300 0.046 0.000 1.158 128 V CB -1.249 30.596 31.823 0.037 0.000 0.764 128 V HN 0.626 nan 8.190 nan 0.000 0.508 129 T N -4.004 110.573 114.554 0.038 0.000 3.065 129 T HA 0.164 4.513 4.350 -0.000 0.000 0.252 129 T C 0.424 175.142 174.700 0.030 0.000 1.099 129 T CA 0.499 62.616 62.100 0.028 0.000 1.063 129 T CB 0.032 68.914 68.868 0.022 0.000 0.948 129 T HN 0.538 nan 8.240 nan 0.000 0.506 130 D N 0.160 120.584 120.400 0.042 0.000 2.964 130 D HA 0.335 4.975 4.640 -0.000 0.000 0.234 130 D C -0.200 176.131 176.300 0.050 0.000 1.223 130 D CA -0.582 53.443 54.000 0.042 0.000 0.889 130 D CB 1.651 42.479 40.800 0.046 0.000 1.609 130 D HN 0.063 nan 8.370 nan 0.000 0.523 131 N N 1.296 120.020 118.700 0.040 0.000 2.467 131 N HA 0.044 4.784 4.740 -0.000 0.000 0.184 131 N C 0.467 176.006 175.510 0.049 0.000 1.106 131 N CA 0.328 53.401 53.050 0.039 0.000 0.892 131 N CB 0.703 39.206 38.487 0.027 0.000 0.969 131 N HN 0.071 nan 8.380 nan 0.000 0.454 132 R N 0.444 120.977 120.500 0.057 0.000 2.748 132 R HA 0.443 4.783 4.340 -0.000 0.000 0.395 132 R C -1.102 175.253 176.300 0.092 0.000 1.128 132 R CA -0.205 55.936 56.100 0.068 0.000 1.042 132 R CB 1.268 31.596 30.300 0.046 0.000 1.392 132 R HN -0.023 nan 8.270 nan 0.000 0.582 133 A N 0.913 123.810 122.820 0.127 0.000 2.604 133 A HA 0.755 5.075 4.320 -0.000 0.000 0.295 133 A C -1.259 176.477 177.584 0.253 0.000 1.067 133 A CA -0.766 51.353 52.037 0.137 0.000 0.683 133 A CB 1.283 20.324 19.000 0.069 0.000 1.281 133 A HN 0.303 nan 8.150 nan 0.000 0.407 134 F N -0.754 119.220 119.950 0.041 0.000 2.858 134 F HA 0.875 5.402 4.527 -0.000 0.000 0.319 134 F C -0.183 175.652 175.800 0.058 0.000 1.166 134 F CA -0.163 57.877 58.000 0.067 0.000 0.899 134 F CB 0.747 39.761 39.000 0.024 0.000 1.332 134 F HN 1.392 nan 8.300 nan 0.000 0.461 135 G N -0.115 108.652 108.800 -0.054 0.000 2.682 135 G HA2 0.633 4.593 3.960 -0.000 0.000 0.290 135 G HA3 0.633 4.593 3.960 -0.000 0.000 0.290 135 G C -2.583 172.326 174.900 0.015 0.000 1.425 135 G CA -0.530 44.267 45.100 -0.505 0.000 0.807 135 G HN 1.543 nan 8.290 nan 0.000 0.482 136 Y N -1.935 118.188 120.300 -0.294 0.000 2.571 136 Y HA 0.750 5.300 4.550 -0.000 0.000 0.341 136 Y C -1.053 174.921 175.900 0.123 0.000 1.076 136 Y CA -1.612 56.544 58.100 0.092 0.000 1.029 136 Y CB 1.287 39.818 38.460 0.118 0.000 1.308 136 Y HN 0.466 nan 8.280 nan 0.000 0.461 137 V N 2.791 123.008 119.914 0.505 0.000 2.472 137 V HA 0.709 4.829 4.120 -0.000 0.000 0.290 137 V C 0.146 176.448 176.094 0.347 0.000 1.037 137 V CA -0.479 62.068 62.300 0.411 0.000 0.908 137 V CB 0.841 32.917 31.823 0.422 0.000 0.985 137 V HN 1.220 nan 8.190 nan 0.000 0.454 138 C N 1.582 121.019 119.300 0.229 0.000 3.241 138 C HA 1.072 5.532 4.460 -0.000 0.000 0.312 138 C C 0.079 175.114 174.990 0.075 0.000 1.350 138 C CA -0.224 58.854 59.018 0.100 0.000 1.415 138 C CB 1.063 28.718 27.740 -0.141 0.000 1.770 138 C HN 2.013 nan 8.230 nan 0.000 0.466 139 G N 0.005 108.822 108.800 0.027 0.000 2.392 139 G HA2 0.516 4.476 3.960 -0.000 0.000 0.677 139 G HA3 0.516 4.476 3.960 -0.000 0.000 0.677 139 G C -0.245 174.593 174.900 -0.104 0.000 1.334 139 G CA 0.052 45.142 45.100 -0.018 0.000 0.961 139 G HN 2.195 nan 8.290 nan 0.000 0.616 140 G N -0.859 107.866 108.800 -0.124 0.000 2.616 140 G HA2 0.541 4.501 3.960 -0.000 0.000 0.268 140 G HA3 0.541 4.501 3.960 -0.000 0.000 0.268 140 G C 0.203 174.921 174.900 -0.304 0.000 1.213 140 G CA -0.183 44.836 45.100 -0.134 0.000 0.926 140 G HN 0.797 nan 8.290 nan 0.000 0.523 141 E N -0.230 119.875 120.200 -0.160 0.000 2.465 141 E HA 0.271 4.621 4.350 -0.000 0.000 0.260 141 E C 1.140 177.666 176.600 -0.123 0.000 0.980 141 E CA 0.947 57.286 56.400 -0.101 0.000 0.927 141 E CB 0.596 30.318 29.700 0.036 0.000 0.934 141 E HN 1.026 nan 8.360 nan 0.000 0.459 142 G N 3.275 112.060 108.800 -0.025 0.000 2.179 142 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.260 142 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.260 142 G C 0.270 175.150 174.900 -0.032 0.000 0.977 142 G CA 0.570 45.696 45.100 0.043 0.000 0.641 142 G HN 0.598 nan 8.290 nan 0.000 0.533 143 Q N -0.095 119.556 119.800 -0.250 0.000 2.805 143 Q HA 0.495 4.835 4.340 -0.000 0.000 0.360 143 Q C -0.560 175.330 176.000 -0.184 0.000 0.832 143 Q CA -0.682 55.040 55.803 -0.134 0.000 1.020 143 Q CB 0.074 28.761 28.738 -0.085 0.000 1.444 143 Q HN 0.574 nan 8.270 nan 0.000 0.391 144 H N 0.829 119.930 119.070 0.052 0.000 2.525 144 H HA 0.392 4.948 4.556 -0.000 0.000 0.339 144 H C -0.465 174.913 175.328 0.084 0.000 1.109 144 H CA 0.005 56.096 56.048 0.072 0.000 1.352 144 H CB 1.118 30.916 29.762 0.061 0.000 1.461 144 H HN 0.302 nan 8.280 nan 0.000 0.533 145 Q N 1.619 121.560 119.800 0.234 0.000 2.372 145 Q HA 0.299 4.639 4.340 -0.000 0.000 0.273 145 Q C -1.350 174.786 176.000 0.228 0.000 1.078 145 Q CA -0.943 54.967 55.803 0.180 0.000 0.806 145 Q CB 2.815 31.660 28.738 0.178 0.000 1.332 145 Q HN 0.498 nan 8.270 nan 0.000 0.435 146 F N 2.377 122.301 119.950 -0.043 0.000 2.411 146 F HA 0.477 5.004 4.527 -0.000 0.000 0.352 146 F C -1.432 174.216 175.800 -0.253 0.000 1.123 146 F CA -0.817 57.140 58.000 -0.071 0.000 1.044 146 F CB 0.496 39.452 39.000 -0.073 0.000 1.135 146 F HN 0.394 nan 8.300 nan 0.000 0.461 147 F N 5.344 124.616 119.950 -1.130 0.000 2.361 147 F HA 0.584 5.111 4.527 -0.000 0.000 0.364 147 F C 0.393 175.412 175.800 -1.301 0.000 1.120 147 F CA -0.720 56.634 58.000 -1.078 0.000 1.102 147 F CB 0.945 39.192 39.000 -1.254 0.000 1.183 147 F HN 0.604 nan 8.300 nan 0.000 0.476 148 A N 5.968 128.337 122.820 -0.752 0.000 2.289 148 A HA 0.777 5.097 4.320 -0.000 0.000 0.298 148 A C -0.453 176.888 177.584 -0.406 0.000 1.208 148 A CA -0.416 51.297 52.037 -0.540 0.000 0.845 148 A CB 0.204 19.125 19.000 -0.133 0.000 1.125 148 A HN 0.736 nan 8.150 nan 0.000 0.517 149 I N 2.180 122.457 120.570 -0.490 0.000 2.545 149 I HA 0.335 4.505 4.170 -0.000 0.000 0.292 149 I C -0.126 175.877 176.117 -0.190 0.000 1.040 149 I CA -0.736 60.344 61.300 -0.368 0.000 1.068 149 I CB 2.223 39.893 38.000 -0.550 0.000 1.251 149 I HN 0.454 nan 8.210 nan 0.000 0.424 150 K N 5.075 125.432 120.400 -0.072 0.000 2.334 150 K HA 0.321 4.641 4.320 -0.000 0.000 0.265 150 K C -0.420 176.204 176.600 0.040 0.000 1.039 150 K CA -0.349 55.934 56.287 -0.007 0.000 0.920 150 K CB 1.371 33.857 32.500 -0.023 0.000 1.160 150 K HN 0.774 nan 8.250 nan 0.000 0.451 151 T N -0.147 114.466 114.554 0.098 0.000 2.907 151 T HA 0.171 4.521 4.350 -0.000 0.000 0.298 151 T C 1.501 176.244 174.700 0.072 0.000 1.017 151 T CA -0.367 61.804 62.100 0.118 0.000 1.118 151 T CB 1.451 70.407 68.868 0.146 0.000 0.948 151 T HN 0.554 nan 8.240 nan 0.000 0.531 152 G N 1.314 110.155 108.800 0.068 0.000 2.408 152 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.217 152 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.217 152 G C 0.830 175.762 174.900 0.053 0.000 1.150 152 G CA 0.547 45.668 45.100 0.036 0.000 0.776 152 G HN 0.642 nan 8.290 nan 0.000 0.542 153 Q N -0.885 118.968 119.800 0.088 0.000 3.018 153 Q HA 0.336 4.676 4.340 -0.000 0.000 0.209 153 Q C -0.011 176.034 176.000 0.075 0.000 1.036 153 Q CA -0.654 55.199 55.803 0.084 0.000 0.886 153 Q CB -0.085 28.721 28.738 0.113 0.000 2.058 153 Q HN 0.135 nan 8.270 nan 0.000 0.452 154 Q N 0.076 119.915 119.800 0.066 0.000 2.392 154 Q HA 0.217 4.557 4.340 -0.000 0.000 0.262 154 Q C 0.451 176.461 176.000 0.017 0.000 1.003 154 Q CA 0.279 56.107 55.803 0.041 0.000 0.888 154 Q CB 0.825 29.582 28.738 0.031 0.000 1.260 154 Q HN 0.743 nan 8.270 nan 0.000 0.435 155 A N 2.275 125.099 122.820 0.007 0.000 1.975 155 A HA -0.139 4.181 4.320 -0.000 0.000 0.215 155 A C 1.839 179.315 177.584 -0.180 0.000 1.170 155 A CA 1.127 53.138 52.037 -0.043 0.000 0.656 155 A CB -0.124 18.930 19.000 0.090 0.000 0.821 155 A HN 0.722 nan 8.150 nan 0.000 0.449 156 E N 0.791 120.928 120.200 -0.105 0.000 2.048 156 E HA -0.176 4.174 4.350 -0.000 0.000 0.202 156 E C -0.584 175.920 176.600 -0.161 0.000 1.021 156 E CA 2.440 58.766 56.400 -0.123 0.000 0.825 156 E CB -1.019 28.647 29.700 -0.057 0.000 0.756 156 E HN 0.464 nan 8.360 nan 0.000 0.454 157 P HA -0.176 nan 4.420 nan 0.000 0.218 157 P C 1.503 178.685 177.300 -0.196 0.000 1.146 157 P CA 0.998 64.059 63.100 -0.066 0.000 0.813 157 P CB 0.019 31.753 31.700 0.057 0.000 0.778 158 L N -0.209 120.741 121.223 -0.456 0.000 2.095 158 L HA -0.031 4.309 4.340 -0.000 0.000 0.204 158 L C 2.505 178.982 176.870 -0.655 0.000 1.080 158 L CA 1.442 55.813 54.840 -0.781 0.000 0.759 158 L CB -1.318 40.143 42.059 -0.997 0.000 0.914 158 L HN -0.236 nan 8.230 nan 0.000 0.439 159 V N -1.115 118.414 119.914 -0.642 0.000 2.407 159 V HA -0.258 3.862 4.120 -0.000 0.000 0.248 159 V C 2.539 178.417 176.094 -0.360 0.000 1.055 159 V CA 1.552 63.523 62.300 -0.549 0.000 1.049 159 V CB -0.503 31.087 31.823 -0.388 0.000 0.662 159 V HN 0.296 nan 8.190 nan 0.000 0.455 160 V N -0.154 119.610 119.914 -0.250 0.000 2.295 160 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 160 V C 2.359 178.380 176.094 -0.123 0.000 1.049 160 V CA 2.173 64.384 62.300 -0.148 0.000 1.024 160 V CB -0.652 31.128 31.823 -0.071 0.000 0.648 160 V HN 0.547 nan 8.190 nan 0.000 0.447 161 D N 0.103 120.449 120.400 -0.091 0.000 2.106 161 D HA -0.174 4.466 4.640 -0.000 0.000 0.191 161 D C 2.160 178.314 176.300 -0.244 0.000 0.997 161 D CA 1.486 55.513 54.000 0.045 0.000 0.834 161 D CB -0.215 40.675 40.800 0.150 0.000 0.956 161 D HN 0.335 nan 8.370 nan 0.000 0.448 162 L N 0.675 121.631 121.223 -0.445 0.000 2.079 162 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 162 L C 2.573 178.879 176.870 -0.941 0.000 1.081 162 L CA 1.119 55.493 54.840 -0.777 0.000 0.752 162 L CB -0.356 41.256 42.059 -0.745 0.000 0.896 162 L HN 0.031 nan 8.230 nan 0.000 0.433 163 K N 0.143 120.216 120.400 -0.545 0.000 2.001 163 K HA -0.199 4.121 4.320 -0.000 0.000 0.208 163 K C 1.669 178.146 176.600 -0.206 0.000 1.048 163 K CA 1.801 57.873 56.287 -0.358 0.000 0.932 163 K CB -0.041 32.341 32.500 -0.197 0.000 0.715 163 K HN 0.247 nan 8.250 nan 0.000 0.437 164 D N 1.233 121.569 120.400 -0.107 0.000 2.123 164 D HA -0.187 4.453 4.640 -0.000 0.000 0.196 164 D C 1.965 178.288 176.300 0.039 0.000 0.992 164 D CA 0.832 54.870 54.000 0.064 0.000 0.833 164 D CB -0.293 40.656 40.800 0.247 0.000 0.954 164 D HN 0.169 nan 8.370 nan 0.000 0.455 165 L N 0.445 121.493 121.223 -0.291 0.000 1.990 165 L HA -0.174 4.166 4.340 -0.000 0.000 0.213 165 L C 2.268 179.137 176.870 -0.001 0.000 1.072 165 L CA 1.665 56.218 54.840 -0.478 0.000 0.755 165 L CB -1.019 40.478 42.059 -0.935 0.000 0.889 165 L HN 0.025 nan 8.230 nan 0.000 0.432 166 F N -0.728 119.133 119.950 -0.148 0.000 2.202 166 F HA -0.275 4.252 4.527 0.000 0.000 0.301 166 F C 2.690 178.499 175.800 0.014 0.000 1.082 166 F CA 1.034 58.994 58.000 -0.067 0.000 1.313 166 F CB -0.292 38.657 39.000 -0.085 0.000 1.024 166 F HN 0.376 nan 8.300 nan 0.000 0.495 167 Q N 0.856 120.777 119.800 0.202 0.000 2.046 167 Q HA -0.147 4.193 4.340 -0.000 0.000 0.200 167 Q C 2.206 178.344 176.000 0.229 0.000 0.975 167 Q CA 1.709 57.623 55.803 0.185 0.000 0.836 167 Q CB -0.044 28.768 28.738 0.124 0.000 0.896 167 Q HN 0.274 nan 8.270 nan 0.000 0.428 168 V N 1.424 121.456 119.914 0.198 0.000 2.237 168 V HA -0.291 3.829 4.120 -0.000 0.000 0.245 168 V C 2.467 178.657 176.094 0.160 0.000 1.046 168 V CA 1.414 63.824 62.300 0.185 0.000 1.007 168 V CB -0.702 31.250 31.823 0.216 0.000 0.638 168 V HN 0.419 nan 8.190 nan 0.000 0.445 169 I N -0.389 120.275 120.570 0.157 0.000 2.143 169 I HA -0.331 3.839 4.170 -0.000 0.000 0.245 169 I C 2.428 178.620 176.117 0.124 0.000 1.068 169 I CA 2.319 63.691 61.300 0.120 0.000 1.326 169 I CB -1.217 36.850 38.000 0.112 0.000 1.028 169 I HN 0.445 nan 8.210 nan 0.000 0.412 170 Y N 2.513 122.843 120.300 0.049 0.000 2.114 170 Y HA -0.264 4.286 4.550 -0.000 0.000 0.284 170 Y C 2.520 178.442 175.900 0.036 0.000 1.143 170 Y CA 1.911 60.033 58.100 0.036 0.000 1.135 170 Y CB -0.451 38.035 38.460 0.044 0.000 0.980 170 Y HN 0.219 nan 8.280 nan 0.000 0.499 171 N N 0.143 118.882 118.700 0.066 0.000 2.018 171 N HA -0.218 4.522 4.740 -0.000 0.000 0.196 171 N C 2.056 177.515 175.510 -0.085 0.000 1.043 171 N CA 1.975 55.010 53.050 -0.026 0.000 0.856 171 N CB -1.007 37.529 38.487 0.081 0.000 1.042 171 N HN 0.312 nan 8.380 nan 0.000 0.423 172 V N 1.883 121.783 119.914 -0.023 0.000 2.231 172 V HA -0.288 3.832 4.120 -0.000 0.000 0.250 172 V C 2.287 178.340 176.094 -0.068 0.000 1.058 172 V CA 1.783 64.067 62.300 -0.026 0.000 1.022 172 V CB -0.484 31.344 31.823 0.007 0.000 0.640 172 V HN 0.371 nan 8.190 nan 0.000 0.445 173 K N -0.497 119.847 120.400 -0.092 0.000 2.074 173 K HA -0.238 4.082 4.320 -0.000 0.000 0.209 173 K C 2.365 178.869 176.600 -0.160 0.000 1.048 173 K CA 1.364 57.585 56.287 -0.111 0.000 0.926 173 K CB -0.278 32.157 32.500 -0.108 0.000 0.713 173 K HN 0.188 nan 8.250 nan 0.000 0.444 174 K N 1.840 122.076 120.400 -0.272 0.000 2.009 174 K HA -0.143 4.176 4.320 -0.000 0.000 0.210 174 K C 1.817 178.336 176.600 -0.135 0.000 1.049 174 K CA 1.591 57.720 56.287 -0.263 0.000 0.929 174 K CB -0.121 32.146 32.500 -0.389 0.000 0.714 174 K HN 0.095 nan 8.250 nan 0.000 0.440 175 K N 0.713 121.051 120.400 -0.104 0.000 2.001 175 K HA -0.182 4.138 4.320 -0.000 0.000 0.214 175 K C 2.097 178.669 176.600 -0.047 0.000 1.050 175 K CA 2.022 58.275 56.287 -0.057 0.000 0.934 175 K CB -0.221 32.257 32.500 -0.037 0.000 0.718 175 K HN 0.287 nan 8.250 nan 0.000 0.443 176 E N 0.751 120.923 120.200 -0.047 0.000 2.169 176 E HA -0.265 4.085 4.350 -0.000 0.000 0.202 176 E C 2.051 178.630 176.600 -0.035 0.000 1.016 176 E CA 1.483 57.862 56.400 -0.035 0.000 0.817 176 E CB -0.097 29.583 29.700 -0.034 0.000 0.736 176 E HN 0.379 nan 8.360 nan 0.000 0.462 177 E N 0.628 120.799 120.200 -0.048 0.000 2.028 177 E HA -0.167 4.183 4.350 -0.000 0.000 0.191 177 E C 1.744 178.325 176.600 -0.031 0.000 0.988 177 E CA 1.041 57.416 56.400 -0.041 0.000 0.799 177 E CB 0.006 29.674 29.700 -0.054 0.000 0.755 177 E HN 0.240 nan 8.360 nan 0.000 0.447 178 D N 0.380 120.760 120.400 -0.034 0.000 2.309 178 D HA -0.147 4.493 4.640 -0.000 0.000 0.212 178 D C 1.664 177.954 176.300 -0.017 0.000 0.968 178 D CA 0.888 54.874 54.000 -0.023 0.000 0.882 178 D CB 0.002 40.788 40.800 -0.024 0.000 0.918 178 D HN 0.095 nan 8.370 nan 0.000 0.503 179 K N 1.024 121.413 120.400 -0.019 0.000 2.211 179 K HA 0.004 4.324 4.320 -0.000 0.000 0.201 179 K C 1.019 177.612 176.600 -0.011 0.000 1.052 179 K CA 0.471 56.750 56.287 -0.014 0.000 0.973 179 K CB 0.333 32.824 32.500 -0.014 0.000 0.766 179 K HN -0.092 nan 8.250 nan 0.000 0.466 180 K N 1.270 121.662 120.400 -0.013 0.000 2.745 180 K HA 0.095 4.415 4.320 -0.000 0.000 0.223 180 K C -0.445 176.150 176.600 -0.009 0.000 1.057 180 K CA 0.198 56.479 56.287 -0.011 0.000 1.217 180 K CB 0.473 32.966 32.500 -0.012 0.000 0.993 180 K HN 0.020 nan 8.250 nan 0.000 0.478 181 K N 0.000 120.395 120.400 -0.009 0.000 2.780 181 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 181 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 181 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 181 K HN 0.000 nan 8.250 nan 0.000 0.543