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 3k44_1_A DATA FIRST_RESID 41 DATA SEQUENCE EQELATKMLQ IQSKRFYLDV KQNRRGRFIK VAEIGADGRR SQIYLALSTA DATA SEQUENCE AEFRDHLSSF SDYYASLGPP NTDNLPEDGK LKSEMMIKDY RRYYLDLKEN DATA SEQUENCE ARGRFLRVSQ TITRGGPRSQ IALPAQGMIE FRDALTDLLE EFGAN 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 41 E HA 0.000 nan 4.350 nan 0.000 0.291 41 E C 0.000 176.614 176.600 0.023 0.000 1.382 41 E CA 0.000 56.434 56.400 0.057 0.000 0.976 41 E CB 0.000 29.753 29.700 0.088 0.000 0.812 42 Q N 3.368 123.167 119.800 -0.002 0.000 2.274 42 Q HA 0.418 4.758 4.340 -0.000 0.000 0.260 42 Q C -0.478 175.469 176.000 -0.089 0.000 0.974 42 Q CA -0.882 54.900 55.803 -0.034 0.000 0.876 42 Q CB 2.373 31.095 28.738 -0.027 0.000 1.297 42 Q HN 0.419 nan 8.270 nan 0.000 0.446 43 E N 3.150 123.300 120.200 -0.084 0.000 2.081 43 E HA 0.096 4.445 4.350 -0.000 0.000 0.281 43 E C -0.391 176.128 176.600 -0.135 0.000 0.986 43 E CA -0.374 55.951 56.400 -0.124 0.000 0.796 43 E CB 0.745 30.397 29.700 -0.079 0.000 1.085 43 E HN 0.688 nan 8.360 nan 0.000 0.398 44 L N 3.951 125.031 121.223 -0.238 0.000 2.162 44 L HA 0.267 4.606 4.340 -0.000 0.000 0.205 44 L C 0.604 177.366 176.870 -0.180 0.000 1.086 44 L CA 1.129 55.809 54.840 -0.267 0.000 0.778 44 L CB -0.179 41.514 42.059 -0.610 0.000 0.928 44 L HN 0.607 nan 8.230 nan 0.000 0.446 45 A N -2.400 120.292 122.820 -0.215 0.000 2.608 45 A HA 0.723 5.043 4.320 -0.000 0.000 0.292 45 A C -0.839 176.709 177.584 -0.061 0.000 1.066 45 A CA -0.447 51.558 52.037 -0.055 0.000 0.676 45 A CB 0.900 19.952 19.000 0.087 0.000 1.277 45 A HN -0.095 nan 8.150 nan 0.000 0.413 46 T N 1.763 116.315 114.554 -0.003 0.000 2.909 46 T HA 0.636 4.986 4.350 -0.000 0.000 0.299 46 T C -1.092 173.622 174.700 0.023 0.000 1.073 46 T CA -0.706 61.403 62.100 0.015 0.000 0.999 46 T CB 1.601 70.498 68.868 0.048 0.000 1.098 46 T HN 0.537 nan 8.240 nan 0.000 0.477 47 K N 2.383 122.791 120.400 0.013 0.000 2.378 47 K HA 0.536 4.856 4.320 -0.000 0.000 0.252 47 K C -1.105 175.479 176.600 -0.027 0.000 0.931 47 K CA -0.865 55.410 56.287 -0.021 0.000 0.794 47 K CB 2.645 35.099 32.500 -0.078 0.000 1.181 47 K HN 0.436 nan 8.250 nan 0.000 0.425 48 M N 3.942 123.506 119.600 -0.060 0.000 2.311 48 M HA 0.397 4.877 4.480 -0.000 0.000 0.325 48 M C -1.879 174.340 176.300 -0.134 0.000 1.061 48 M CA -1.012 54.182 55.300 -0.177 0.000 0.957 48 M CB 1.147 33.645 32.600 -0.170 0.000 1.646 48 M HN 0.393 nan 8.290 nan 0.000 0.434 49 L N 4.099 125.245 121.223 -0.127 0.000 2.386 49 L HA 0.517 4.856 4.340 -0.000 0.000 0.271 49 L C -0.372 176.510 176.870 0.021 0.000 0.993 49 L CA -0.219 54.608 54.840 -0.022 0.000 0.819 49 L CB 2.167 44.245 42.059 0.031 0.000 1.294 49 L HN 0.663 nan 8.230 nan 0.000 0.414 50 Q N 3.776 123.592 119.800 0.026 0.000 2.347 50 Q HA 0.646 4.986 4.340 -0.000 0.000 0.262 50 Q C -1.194 174.859 176.000 0.087 0.000 0.980 50 Q CA -0.250 55.581 55.803 0.047 0.000 0.867 50 Q CB 2.149 30.895 28.738 0.014 0.000 1.242 50 Q HN 0.481 nan 8.270 nan 0.000 0.453 51 I N 2.309 122.969 120.570 0.150 0.000 2.478 51 I HA 0.102 4.272 4.170 -0.000 0.000 0.287 51 I C 0.028 176.223 176.117 0.129 0.000 1.042 51 I CA -0.518 60.868 61.300 0.144 0.000 1.067 51 I CB 1.911 40.012 38.000 0.169 0.000 1.233 51 I HN 0.668 nan 8.210 nan 0.000 0.431 52 Q N 5.328 125.177 119.800 0.082 0.000 2.402 52 Q HA -0.330 4.010 4.340 -0.000 0.000 0.356 52 Q C 0.806 176.837 176.000 0.051 0.000 1.344 52 Q CA 0.936 56.777 55.803 0.063 0.000 1.062 52 Q CB -0.423 28.353 28.738 0.065 0.000 1.268 52 Q HN 1.173 nan 8.270 nan 0.000 0.383 53 S N -2.826 112.898 115.700 0.040 0.000 2.691 53 S HA -0.263 4.207 4.470 -0.000 0.000 0.262 53 S C -0.012 174.590 174.600 0.003 0.000 1.284 53 S CA 1.708 59.919 58.200 0.019 0.000 1.372 53 S CB -1.186 62.019 63.200 0.009 0.000 1.693 53 S HN 0.690 nan 8.310 nan 0.000 0.647 54 K N 1.024 121.436 120.400 0.020 0.000 2.168 54 K HA 0.735 5.055 4.320 -0.000 0.000 0.239 54 K C 0.005 176.565 176.600 -0.067 0.000 0.999 54 K CA -1.023 55.227 56.287 -0.061 0.000 0.900 54 K CB 0.970 33.387 32.500 -0.139 0.000 1.111 54 K HN 0.318 nan 8.250 nan 0.000 0.452 55 R N 0.559 120.928 120.500 -0.217 0.000 2.711 55 R HA 0.482 4.822 4.340 -0.000 0.000 0.284 55 R C -1.006 175.018 176.300 -0.460 0.000 0.968 55 R CA -0.658 55.310 56.100 -0.220 0.000 0.924 55 R CB 1.151 31.324 30.300 -0.212 0.000 1.162 55 R HN 0.439 nan 8.270 nan 0.000 0.465 56 F N 1.376 121.208 119.950 -0.196 0.000 2.551 56 F HA 0.426 4.953 4.527 -0.001 0.000 0.316 56 F C -0.668 174.939 175.800 -0.322 0.000 1.089 56 F CA -0.792 57.150 58.000 -0.096 0.000 0.915 56 F CB 1.516 40.584 39.000 0.114 0.000 1.186 56 F HN 0.334 nan 8.300 nan 0.000 0.456 57 Y N 3.081 123.486 120.300 0.176 0.000 2.341 57 Y HA 0.606 5.157 4.550 0.000 0.000 0.338 57 Y C -0.936 174.999 175.900 0.058 0.000 0.965 57 Y CA -1.023 57.123 58.100 0.076 0.000 1.108 57 Y CB 1.452 39.927 38.460 0.026 0.000 1.180 57 Y HN 0.283 nan 8.280 nan 0.000 0.458 58 L N 4.880 126.167 121.223 0.106 0.000 2.295 58 L HA 0.398 4.737 4.340 -0.000 0.000 0.281 58 L C -0.860 176.011 176.870 0.000 0.000 1.018 58 L CA -0.409 54.438 54.840 0.010 0.000 0.841 58 L CB 0.739 42.710 42.059 -0.147 0.000 1.218 58 L HN 0.535 nan 8.230 nan 0.000 0.424 59 D N 2.808 123.201 120.400 -0.012 0.000 2.344 59 D HA 0.342 4.981 4.640 -0.000 0.000 0.239 59 D C -0.389 175.806 176.300 -0.175 0.000 1.064 59 D CA -0.296 53.659 54.000 -0.074 0.000 0.829 59 D CB 2.694 43.459 40.800 -0.058 0.000 1.129 59 D HN 0.051 nan 8.370 nan 0.000 0.506 60 V N 3.284 123.043 119.914 -0.258 0.000 2.461 60 V HA 0.270 4.390 4.120 -0.000 0.000 0.275 60 V C 0.563 176.354 176.094 -0.505 0.000 1.047 60 V CA -0.114 61.933 62.300 -0.422 0.000 0.955 60 V CB 0.725 32.175 31.823 -0.621 0.000 0.988 60 V HN 0.310 nan 8.190 nan 0.000 0.471 61 K N 3.760 123.745 120.400 -0.692 0.000 2.480 61 K HA 0.701 5.021 4.320 -0.000 0.000 0.258 61 K C -1.189 174.991 176.600 -0.701 0.000 0.990 61 K CA -0.943 54.909 56.287 -0.725 0.000 0.857 61 K CB 2.849 34.813 32.500 -0.893 0.000 1.384 61 K HN 0.612 nan 8.250 nan 0.000 0.446 62 Q N 1.372 120.974 119.800 -0.331 0.000 2.284 62 Q HA 0.267 4.607 4.340 -0.000 0.000 0.269 62 Q C -1.578 174.470 176.000 0.082 0.000 1.026 62 Q CA -0.485 55.272 55.803 -0.077 0.000 0.831 62 Q CB 2.178 30.873 28.738 -0.071 0.000 1.322 62 Q HN 0.871 nan 8.270 nan 0.000 0.419 63 N N 0.314 119.133 118.700 0.198 0.000 3.387 63 N HA 0.408 5.148 4.740 -0.000 0.000 0.322 63 N C -0.102 175.472 175.510 0.106 0.000 1.588 63 N CA -0.817 52.319 53.050 0.145 0.000 0.778 63 N CB 1.044 39.630 38.487 0.165 0.000 1.883 63 N HN 0.290 nan 8.380 nan 0.000 0.628 64 R N -0.402 120.141 120.500 0.070 0.000 2.285 64 R HA 0.099 4.439 4.340 -0.000 0.000 0.213 64 R C 1.225 177.553 176.300 0.046 0.000 1.068 64 R CA 0.763 56.892 56.100 0.049 0.000 1.004 64 R CB -0.085 30.234 30.300 0.030 0.000 0.873 64 R HN 0.337 nan 8.270 nan 0.000 0.467 65 R N 0.329 120.861 120.500 0.054 0.000 2.388 65 R HA 0.136 4.476 4.340 -0.000 0.000 0.247 65 R C 0.297 176.647 176.300 0.084 0.000 0.931 65 R CA 0.423 56.546 56.100 0.038 0.000 1.082 65 R CB 0.931 31.219 30.300 -0.020 0.000 1.135 65 R HN 0.286 nan 8.270 nan 0.000 0.525 66 G N 1.225 110.102 108.800 0.128 0.000 2.549 66 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.404 66 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.404 66 G C -1.161 173.894 174.900 0.259 0.000 1.292 66 G CA -0.855 44.338 45.100 0.155 0.000 0.935 66 G HN 0.251 nan 8.290 nan 0.000 0.512 67 R N -0.316 120.307 120.500 0.205 0.000 2.486 67 R HA 0.787 5.126 4.340 -0.000 0.000 0.286 67 R C -0.104 176.364 176.300 0.280 0.000 0.999 67 R CA -0.263 55.921 56.100 0.140 0.000 0.993 67 R CB 0.515 30.840 30.300 0.042 0.000 1.084 67 R HN 1.067 nan 8.270 nan 0.000 0.487 68 F N 0.658 120.625 119.950 0.027 0.000 2.773 68 F HA 0.515 5.041 4.527 -0.001 0.000 0.314 68 F C -1.567 174.259 175.800 0.044 0.000 1.160 68 F CA -1.296 56.742 58.000 0.064 0.000 0.920 68 F CB 1.010 40.084 39.000 0.123 0.000 1.323 68 F HN 0.178 nan 8.300 nan 0.000 0.457 69 I N 2.332 123.032 120.570 0.217 0.000 2.362 69 I HA 0.359 4.529 4.170 -0.000 0.000 0.289 69 I C -0.616 175.638 176.117 0.228 0.000 0.994 69 I CA -0.756 60.601 61.300 0.095 0.000 1.158 69 I CB 1.870 39.915 38.000 0.075 0.000 1.315 69 I HN 0.607 nan 8.210 nan 0.000 0.451 70 K N 6.272 126.742 120.400 0.116 0.000 2.183 70 K HA 0.600 4.920 4.320 -0.000 0.000 0.274 70 K C -1.364 175.219 176.600 -0.027 0.000 1.009 70 K CA -0.451 55.801 56.287 -0.058 0.000 0.888 70 K CB 1.457 33.912 32.500 -0.076 0.000 1.078 70 K HN 0.405 nan 8.250 nan 0.000 0.459 71 V N 3.352 123.250 119.914 -0.026 0.000 2.407 71 V HA 0.530 4.650 4.120 -0.000 0.000 0.291 71 V C -0.456 175.712 176.094 0.125 0.000 1.018 71 V CA -0.902 61.490 62.300 0.153 0.000 0.842 71 V CB 1.109 33.135 31.823 0.338 0.000 0.996 71 V HN 0.914 nan 8.190 nan 0.000 0.426 72 A N 3.959 126.890 122.820 0.185 0.000 2.337 72 A HA 0.841 5.160 4.320 -0.000 0.000 0.329 72 A C -0.441 177.241 177.584 0.162 0.000 1.146 72 A CA -0.594 51.528 52.037 0.141 0.000 0.800 72 A CB 1.350 20.413 19.000 0.105 0.000 1.220 72 A HN 0.841 nan 8.150 nan 0.000 0.472 73 E N 2.096 122.300 120.200 0.007 0.000 2.222 73 E HA 0.512 4.862 4.350 -0.000 0.000 0.267 73 E C -1.446 175.020 176.600 -0.224 0.000 0.884 73 E CA -0.654 55.558 56.400 -0.312 0.000 0.764 73 E CB 1.038 30.556 29.700 -0.304 0.000 1.169 73 E HN 0.471 nan 8.360 nan 0.000 0.413 74 I N 3.799 124.188 120.570 -0.302 0.000 2.328 74 I HA 0.287 4.457 4.170 -0.000 0.000 0.287 74 I C 0.930 176.913 176.117 -0.223 0.000 1.012 74 I CA -0.335 60.864 61.300 -0.168 0.000 1.195 74 I CB 0.501 38.468 38.000 -0.055 0.000 1.350 74 I HN 0.646 nan 8.210 nan 0.000 0.464 75 G N 4.022 112.728 108.800 -0.156 0.000 2.664 75 G HA2 0.274 4.233 3.960 -0.000 0.000 0.242 75 G HA3 0.274 4.233 3.960 -0.000 0.000 0.242 75 G C 1.017 175.861 174.900 -0.093 0.000 1.225 75 G CA 0.186 45.209 45.100 -0.130 0.000 0.849 75 G HN 0.776 nan 8.290 nan 0.000 0.581 76 A N 0.462 123.236 122.820 -0.077 0.000 2.024 76 A HA -0.103 4.217 4.320 -0.000 0.000 0.220 76 A C 1.901 179.460 177.584 -0.041 0.000 1.164 76 A CA 2.176 54.183 52.037 -0.050 0.000 0.643 76 A CB -0.214 18.761 19.000 -0.042 0.000 0.806 76 A HN 0.685 nan 8.150 nan 0.000 0.451 77 D N -2.975 117.397 120.400 -0.047 0.000 2.349 77 D HA 0.287 4.927 4.640 -0.000 0.000 0.214 77 D C 1.181 177.461 176.300 -0.034 0.000 1.063 77 D CA 1.017 54.995 54.000 -0.036 0.000 0.847 77 D CB -0.316 40.462 40.800 -0.037 0.000 0.933 77 D HN 0.774 nan 8.370 nan 0.000 0.513 78 G N 0.801 109.577 108.800 -0.041 0.000 2.213 78 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.226 78 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.226 78 G C 0.360 175.237 174.900 -0.039 0.000 0.992 78 G CA -0.097 44.982 45.100 -0.036 0.000 0.632 78 G HN 0.513 nan 8.290 nan 0.000 0.511 79 R N 1.196 121.669 120.500 -0.045 0.000 2.502 79 R HA 0.374 4.714 4.340 -0.000 0.000 0.292 79 R C 0.457 176.729 176.300 -0.047 0.000 0.998 79 R CA 0.246 56.321 56.100 -0.041 0.000 1.056 79 R CB 0.171 30.445 30.300 -0.043 0.000 0.939 79 R HN 0.386 nan 8.270 nan 0.000 0.411 80 R N 1.983 122.465 120.500 -0.031 0.000 2.407 80 R HA 0.318 4.658 4.340 -0.000 0.000 0.303 80 R C -0.714 175.579 176.300 -0.012 0.000 0.981 80 R CA -0.377 55.708 56.100 -0.026 0.000 0.905 80 R CB 1.829 32.120 30.300 -0.016 0.000 1.099 80 R HN 0.802 nan 8.270 nan 0.000 0.459 81 S N 1.795 117.491 115.700 -0.007 0.000 2.596 81 S HA 0.548 5.018 4.470 -0.000 0.000 0.270 81 S C -1.330 173.291 174.600 0.036 0.000 1.155 81 S CA -1.148 57.065 58.200 0.021 0.000 0.827 81 S CB 2.316 65.530 63.200 0.025 0.000 1.130 81 S HN 0.435 nan 8.310 nan 0.000 0.467 82 Q N 0.334 120.166 119.800 0.054 0.000 2.379 82 Q HA 0.778 5.117 4.340 -0.000 0.000 0.278 82 Q C -0.863 175.162 176.000 0.041 0.000 1.068 82 Q CA -0.615 55.198 55.803 0.017 0.000 0.816 82 Q CB 2.299 31.014 28.738 -0.039 0.000 1.387 82 Q HN 0.922 nan 8.270 nan 0.000 0.413 83 I N -2.861 117.698 120.570 -0.018 0.000 3.042 83 I HA 0.724 4.894 4.170 -0.000 0.000 0.310 83 I C -1.350 174.714 176.117 -0.089 0.000 1.117 83 I CA -1.192 60.157 61.300 0.082 0.000 1.003 83 I CB 2.011 40.109 38.000 0.164 0.000 1.228 83 I HN 0.528 nan 8.210 nan 0.000 0.443 84 Y N 2.820 123.242 120.300 0.204 0.000 2.442 84 Y HA 0.739 5.289 4.550 -0.000 0.000 0.344 84 Y C -0.834 175.205 175.900 0.232 0.000 0.976 84 Y CA -0.757 57.469 58.100 0.209 0.000 1.040 84 Y CB 2.276 40.789 38.460 0.088 0.000 1.228 84 Y HN 0.337 nan 8.280 nan 0.000 0.451 85 L N 2.928 124.351 121.223 0.335 0.000 2.409 85 L HA 0.786 5.125 4.340 -0.000 0.000 0.272 85 L C -0.047 176.960 176.870 0.229 0.000 0.980 85 L CA -1.111 53.837 54.840 0.180 0.000 0.826 85 L CB 1.918 44.016 42.059 0.064 0.000 1.268 85 L HN 0.775 nan 8.230 nan 0.000 0.407 86 A N 1.948 124.875 122.820 0.179 0.000 2.448 86 A HA 0.263 4.583 4.320 -0.000 0.000 0.239 86 A C 0.951 178.610 177.584 0.124 0.000 1.080 86 A CA -0.194 51.943 52.037 0.167 0.000 0.779 86 A CB 0.291 19.369 19.000 0.130 0.000 1.026 86 A HN 0.735 nan 8.150 nan 0.000 0.499 87 L N 1.729 123.023 121.223 0.119 0.000 2.201 87 L HA -0.138 4.201 4.340 -0.000 0.000 0.212 87 L C 2.859 179.775 176.870 0.076 0.000 1.105 87 L CA 2.469 57.367 54.840 0.096 0.000 0.775 87 L CB -0.801 41.315 42.059 0.094 0.000 0.913 87 L HN 0.922 nan 8.230 nan 0.000 0.440 88 S N -2.474 113.267 115.700 0.069 0.000 2.371 88 S HA -0.157 4.313 4.470 -0.000 0.000 0.224 88 S C 1.953 176.580 174.600 0.045 0.000 1.029 88 S CA 1.428 59.660 58.200 0.053 0.000 0.978 88 S CB -0.880 62.349 63.200 0.048 0.000 0.833 88 S HN 0.402 nan 8.310 nan 0.000 0.466 89 T N 2.643 117.216 114.554 0.032 0.000 2.833 89 T HA 0.131 4.481 4.350 -0.000 0.000 0.269 89 T C 2.149 176.869 174.700 0.032 0.000 1.054 89 T CA 1.255 63.343 62.100 -0.020 0.000 1.135 89 T CB -0.710 68.068 68.868 -0.151 0.000 0.869 89 T HN 0.625 nan 8.240 nan 0.000 0.466 90 A N 1.298 124.164 122.820 0.076 0.000 1.969 90 A HA 0.261 4.580 4.320 -0.000 0.000 0.218 90 A C 2.607 180.280 177.584 0.147 0.000 1.169 90 A CA 1.567 53.702 52.037 0.163 0.000 0.635 90 A CB -0.905 18.177 19.000 0.137 0.000 0.810 90 A HN 0.501 nan 8.150 nan 0.000 0.445 91 A N -0.388 122.485 122.820 0.088 0.000 1.898 91 A HA -0.131 4.188 4.320 -0.000 0.000 0.216 91 A C 2.002 179.614 177.584 0.046 0.000 1.181 91 A CA 1.651 53.721 52.037 0.054 0.000 0.620 91 A CB -0.477 18.544 19.000 0.036 0.000 0.819 91 A HN 0.627 nan 8.150 nan 0.000 0.442 92 E N -1.316 118.918 120.200 0.057 0.000 2.077 92 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 92 E C 1.767 178.446 176.600 0.131 0.000 0.989 92 E CA 1.210 57.629 56.400 0.031 0.000 0.800 92 E CB -0.240 29.491 29.700 0.052 0.000 0.746 92 E HN 0.532 nan 8.360 nan 0.000 0.452 93 F N 2.197 122.173 119.950 0.043 0.000 2.102 93 F HA -0.168 4.359 4.527 -0.001 0.000 0.298 93 F C 2.317 178.186 175.800 0.115 0.000 1.105 93 F CA 1.406 59.472 58.000 0.109 0.000 1.239 93 F CB -0.530 38.494 39.000 0.041 0.000 0.991 93 F HN -0.059 nan 8.300 nan 0.000 0.474 94 R N 0.914 121.430 120.500 0.025 0.000 2.103 94 R HA -0.180 4.160 4.340 -0.000 0.000 0.242 94 R C 1.795 178.076 176.300 -0.032 0.000 1.142 94 R CA 2.163 58.213 56.100 -0.083 0.000 0.960 94 R CB -1.060 29.219 30.300 -0.035 0.000 0.858 94 R HN 0.290 nan 8.270 nan 0.000 0.439 95 D N -0.397 119.992 120.400 -0.018 0.000 2.117 95 D HA -0.150 4.490 4.640 -0.000 0.000 0.197 95 D C 1.947 178.246 176.300 -0.001 0.000 0.987 95 D CA 1.029 55.000 54.000 -0.048 0.000 0.829 95 D CB -0.544 40.184 40.800 -0.120 0.000 0.961 95 D HN 0.395 nan 8.370 nan 0.000 0.460 96 H N 0.445 119.607 119.070 0.153 0.000 2.422 96 H HA -0.026 4.530 4.556 -0.000 0.000 0.298 96 H C 2.424 177.948 175.328 0.327 0.000 1.098 96 H CA 0.506 56.710 56.048 0.260 0.000 1.315 96 H CB -0.298 29.724 29.762 0.432 0.000 1.382 96 H HN 0.188 nan 8.280 nan 0.000 0.523 97 L N -0.003 121.380 121.223 0.265 0.000 2.083 97 L HA -0.164 4.176 4.340 -0.000 0.000 0.209 97 L C 2.568 179.537 176.870 0.165 0.000 1.083 97 L CA 0.918 55.846 54.840 0.147 0.000 0.752 97 L CB -0.278 41.710 42.059 -0.118 0.000 0.899 97 L HN 0.136 nan 8.230 nan 0.000 0.433 98 S N -0.844 114.923 115.700 0.112 0.000 2.368 98 S HA -0.222 4.248 4.470 -0.000 0.000 0.225 98 S C 2.179 176.849 174.600 0.117 0.000 1.030 98 S CA 1.708 59.962 58.200 0.090 0.000 0.999 98 S CB -0.255 62.973 63.200 0.048 0.000 0.844 98 S HN 0.498 nan 8.310 nan 0.000 0.459 99 S N 0.489 116.262 115.700 0.123 0.000 2.387 99 S HA -0.001 4.469 4.470 -0.000 0.000 0.226 99 S C 1.604 176.249 174.600 0.075 0.000 1.026 99 S CA 0.714 58.954 58.200 0.066 0.000 0.972 99 S CB -0.484 62.720 63.200 0.007 0.000 0.814 99 S HN 0.416 nan 8.310 nan 0.000 0.477 100 F N 1.739 121.762 119.950 0.122 0.000 2.234 100 F HA 0.029 4.555 4.527 -0.002 0.000 0.299 100 F C 2.988 178.907 175.800 0.200 0.000 1.087 100 F CA 1.203 59.285 58.000 0.136 0.000 1.340 100 F CB -0.684 38.362 39.000 0.077 0.000 1.031 100 F HN 0.303 nan 8.300 nan 0.000 0.500 101 S N -0.036 115.863 115.700 0.331 0.000 2.356 101 S HA -0.201 4.269 4.470 -0.000 0.000 0.223 101 S C 1.912 176.659 174.600 0.245 0.000 1.032 101 S CA 1.868 60.243 58.200 0.292 0.000 1.005 101 S CB -0.397 62.919 63.200 0.194 0.000 0.867 101 S HN 0.279 nan 8.310 nan 0.000 0.449 102 D N -0.315 120.187 120.400 0.171 0.000 2.117 102 D HA -0.091 4.549 4.640 -0.000 0.000 0.197 102 D C 1.597 177.964 176.300 0.112 0.000 0.987 102 D CA 1.220 55.282 54.000 0.105 0.000 0.829 102 D CB -0.539 40.309 40.800 0.080 0.000 0.961 102 D HN 0.606 nan 8.370 nan 0.000 0.460 103 Y N 0.282 120.620 120.300 0.064 0.000 2.145 103 Y HA -0.304 4.248 4.550 0.003 0.000 0.286 103 Y C 2.343 178.313 175.900 0.117 0.000 1.145 103 Y CA 1.422 59.556 58.100 0.057 0.000 1.148 103 Y CB -0.569 37.904 38.460 0.022 0.000 0.981 103 Y HN -0.016 nan 8.280 nan 0.000 0.507 104 Y N 0.634 120.998 120.300 0.107 0.000 2.114 104 Y HA -0.274 4.276 4.550 0.000 0.000 0.282 104 Y C 2.349 178.216 175.900 -0.055 0.000 1.165 104 Y CA 1.776 59.898 58.100 0.035 0.000 1.148 104 Y CB -1.100 37.428 38.460 0.114 0.000 0.972 104 Y HN 0.134 nan 8.280 nan 0.000 0.504 105 A N -0.502 122.152 122.820 -0.276 0.000 2.067 105 A HA -0.108 4.212 4.320 -0.000 0.000 0.219 105 A C 2.371 179.800 177.584 -0.259 0.000 1.158 105 A CA 1.680 53.498 52.037 -0.365 0.000 0.661 105 A CB -1.178 17.709 19.000 -0.187 0.000 0.801 105 A HN 0.600 nan 8.150 nan 0.000 0.452 106 S N -0.751 114.811 115.700 -0.231 0.000 2.562 106 S HA 0.129 4.598 4.470 -0.000 0.000 0.221 106 S C 1.619 176.073 174.600 -0.243 0.000 0.975 106 S CA 0.555 58.626 58.200 -0.215 0.000 0.918 106 S CB -0.476 62.595 63.200 -0.215 0.000 0.772 106 S HN 0.455 nan 8.310 nan 0.000 0.531 107 L N 1.159 122.216 121.223 -0.278 0.000 2.179 107 L HA 0.242 4.582 4.340 -0.000 0.000 0.208 107 L C 1.814 178.604 176.870 -0.134 0.000 1.096 107 L CA 0.527 55.236 54.840 -0.220 0.000 0.779 107 L CB -1.451 40.505 42.059 -0.171 0.000 0.922 107 L HN 0.640 nan 8.230 nan 0.000 0.443 108 G N 0.241 108.960 108.800 -0.135 0.000 2.749 108 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.242 108 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.242 108 G C -2.347 172.522 174.900 -0.053 0.000 1.364 108 G CA -0.494 44.551 45.100 -0.090 0.000 0.888 108 G HN 0.167 nan 8.290 nan 0.000 0.566 109 P HA 0.395 nan 4.420 nan 0.000 0.272 109 P C -2.429 174.874 177.300 0.005 0.000 1.240 109 P CA -0.915 62.183 63.100 -0.003 0.000 0.791 109 P CB -0.399 31.300 31.700 -0.001 0.000 0.978 110 P HA 0.163 nan 4.420 nan 0.000 0.268 110 P C -0.738 176.571 177.300 0.016 0.000 1.205 110 P CA 0.446 63.560 63.100 0.024 0.000 0.771 110 P CB -0.147 31.575 31.700 0.036 0.000 0.858 111 N N 0.972 119.680 118.700 0.013 0.000 2.596 111 N HA -0.148 4.592 4.740 -0.000 0.000 0.274 111 N C 0.720 176.238 175.510 0.013 0.000 1.258 111 N CA 1.251 54.310 53.050 0.016 0.000 0.636 111 N CB -1.602 36.899 38.487 0.023 0.000 0.928 111 N HN 0.850 nan 8.380 nan 0.000 0.540 112 T N 0.563 115.123 114.554 0.010 0.000 12.996 112 T HA -0.451 3.899 4.350 -0.000 0.000 0.419 112 T C 0.384 175.091 174.700 0.011 0.000 1.441 112 T CA 3.471 65.576 62.100 0.009 0.000 2.368 112 T CB -1.418 67.455 68.868 0.009 0.000 2.821 112 T HN 2.008 nan 8.240 nan 0.000 0.685 113 D N 0.540 120.948 120.400 0.015 0.000 3.074 113 D HA -0.120 4.520 4.640 -0.000 0.000 0.207 113 D C -0.775 175.535 176.300 0.017 0.000 1.006 113 D CA 0.892 54.902 54.000 0.016 0.000 0.976 113 D CB -2.147 38.662 40.800 0.014 0.000 1.052 113 D HN 0.717 nan 8.370 nan 0.000 0.448 114 N N 1.011 119.722 118.700 0.017 0.000 2.706 114 N HA 0.484 5.224 4.740 -0.000 0.000 0.240 114 N C -0.299 175.224 175.510 0.022 0.000 1.039 114 N CA -0.245 52.815 53.050 0.018 0.000 0.888 114 N CB 1.088 39.584 38.487 0.015 0.000 1.128 114 N HN 0.301 nan 8.380 nan 0.000 0.512 115 L N 1.880 123.116 121.223 0.023 0.000 2.360 115 L HA 0.586 4.926 4.340 -0.000 0.000 0.271 115 L C -1.482 175.400 176.870 0.020 0.000 1.057 115 L CA -1.762 53.093 54.840 0.025 0.000 0.803 115 L CB 0.547 42.622 42.059 0.026 0.000 1.207 115 L HN 0.239 nan 8.230 nan 0.000 0.445 116 P HA -0.041 nan 4.420 nan 0.000 0.265 116 P C 0.393 177.698 177.300 0.009 0.000 1.187 116 P CA 0.050 63.157 63.100 0.012 0.000 0.766 116 P CB 0.620 32.325 31.700 0.009 0.000 0.820 117 E N 1.670 121.874 120.200 0.006 0.000 2.147 117 E HA -0.296 4.053 4.350 -0.000 0.000 0.199 117 E C 1.012 177.614 176.600 0.004 0.000 1.005 117 E CA 1.925 58.328 56.400 0.006 0.000 0.810 117 E CB 0.115 29.817 29.700 0.003 0.000 0.736 117 E HN 0.581 nan 8.360 nan 0.000 0.460 118 D N -2.141 118.258 120.400 -0.001 0.000 2.271 118 D HA 0.015 4.655 4.640 -0.000 0.000 0.206 118 D C 1.371 177.669 176.300 -0.004 0.000 0.967 118 D CA 1.127 55.124 54.000 -0.005 0.000 0.867 118 D CB 0.229 41.019 40.800 -0.017 0.000 0.960 118 D HN 0.310 nan 8.370 nan 0.000 0.509 119 G N -0.383 108.413 108.800 -0.007 0.000 2.205 119 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.180 119 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.180 119 G C -0.141 174.736 174.900 -0.039 0.000 1.004 119 G CA -0.231 44.861 45.100 -0.012 0.000 0.670 119 G HN 0.394 nan 8.290 nan 0.000 0.496 120 K N 0.378 120.757 120.400 -0.034 0.000 2.183 120 K HA 0.656 4.976 4.320 -0.000 0.000 0.274 120 K C 0.479 177.070 176.600 -0.015 0.000 1.009 120 K CA -0.869 55.392 56.287 -0.043 0.000 0.888 120 K CB 1.831 34.306 32.500 -0.041 0.000 1.078 120 K HN -0.010 nan 8.250 nan 0.000 0.459 121 L N 1.714 122.936 121.223 -0.002 0.000 2.425 121 L HA 0.238 4.578 4.340 -0.000 0.000 0.215 121 L C 0.153 176.953 176.870 -0.116 0.000 1.065 121 L CA 1.171 56.034 54.840 0.039 0.000 0.842 121 L CB -0.245 41.930 42.059 0.194 0.000 1.033 121 L HN 0.594 nan 8.230 nan 0.000 0.474 122 K N -1.014 119.302 120.400 -0.140 0.000 2.546 122 K HA 0.576 4.896 4.320 -0.000 0.000 0.264 122 K C -1.398 175.199 176.600 -0.004 0.000 0.937 122 K CA -0.268 55.855 56.287 -0.274 0.000 0.833 122 K CB 1.848 33.959 32.500 -0.649 0.000 1.378 122 K HN -0.140 nan 8.250 nan 0.000 0.432 123 S N 1.848 117.518 115.700 -0.050 0.000 2.540 123 S HA 0.509 4.979 4.470 -0.000 0.000 0.275 123 S C -1.581 173.036 174.600 0.028 0.000 1.123 123 S CA -0.959 57.286 58.200 0.074 0.000 0.907 123 S CB 1.760 64.982 63.200 0.037 0.000 1.081 123 S HN 0.561 nan 8.310 nan 0.000 0.476 124 E N 1.193 121.454 120.200 0.103 0.000 2.433 124 E HA 0.551 4.901 4.350 -0.000 0.000 0.273 124 E C -1.047 175.541 176.600 -0.021 0.000 0.950 124 E CA -0.798 55.567 56.400 -0.057 0.000 0.796 124 E CB 2.263 31.735 29.700 -0.380 0.000 1.330 124 E HN 0.603 nan 8.360 nan 0.000 0.455 125 M N 1.445 121.007 119.600 -0.063 0.000 2.324 125 M HA 0.468 4.948 4.480 -0.000 0.000 0.288 125 M C -1.738 174.540 176.300 -0.037 0.000 1.097 125 M CA -0.310 54.943 55.300 -0.078 0.000 0.928 125 M CB 1.709 34.268 32.600 -0.067 0.000 1.648 125 M HN 0.473 nan 8.290 nan 0.000 0.460 126 M N 4.682 124.265 119.600 -0.027 0.000 2.528 126 M HA 0.619 5.099 4.480 -0.000 0.000 0.321 126 M C -1.105 175.240 176.300 0.075 0.000 1.153 126 M CA -0.941 54.400 55.300 0.069 0.000 0.951 126 M CB 2.269 34.920 32.600 0.086 0.000 1.705 126 M HN 0.460 nan 8.290 nan 0.000 0.451 127 I N 2.288 122.902 120.570 0.074 0.000 2.498 127 I HA 0.463 4.633 4.170 -0.000 0.000 0.290 127 I C -0.689 175.472 176.117 0.073 0.000 1.032 127 I CA -0.609 60.714 61.300 0.039 0.000 1.073 127 I CB 1.831 39.822 38.000 -0.014 0.000 1.251 127 I HN 0.594 nan 8.210 nan 0.000 0.426 128 K N 5.597 126.044 120.400 0.080 0.000 2.705 128 K HA 0.390 4.709 4.320 -0.000 0.000 0.238 128 K C -0.294 176.304 176.600 -0.003 0.000 0.996 128 K CA -0.132 56.199 56.287 0.074 0.000 1.007 128 K CB 0.588 33.198 32.500 0.183 0.000 1.206 128 K HN 0.581 nan 8.250 nan 0.000 0.488 129 D N 1.673 122.008 120.400 -0.109 0.000 4.207 129 D HA -0.347 4.293 4.640 -0.000 0.000 0.160 129 D C 0.681 176.699 176.300 -0.470 0.000 0.724 129 D CA 2.492 56.293 54.000 -0.333 0.000 1.104 129 D CB -0.892 39.802 40.800 -0.176 0.000 0.509 129 D HN 0.628 nan 8.370 nan 0.000 0.475 130 Y N 1.083 121.373 120.300 -0.017 0.000 2.457 130 Y HA 0.257 4.807 4.550 -0.000 0.000 0.263 130 Y C 1.123 176.980 175.900 -0.072 0.000 1.164 130 Y CA 0.129 58.207 58.100 -0.037 0.000 1.274 130 Y CB 0.310 38.750 38.460 -0.034 0.000 1.097 130 Y HN -0.139 nan 8.280 nan 0.000 0.523 131 R N 1.420 121.922 120.500 0.005 0.000 2.297 131 R HA 0.479 4.819 4.340 -0.000 0.000 0.308 131 R C -0.313 175.847 176.300 -0.234 0.000 1.029 131 R CA -0.435 55.579 56.100 -0.143 0.000 0.929 131 R CB 1.002 31.226 30.300 -0.127 0.000 1.046 131 R HN 0.085 nan 8.270 nan 0.000 0.461 132 R N 2.406 122.684 120.500 -0.369 0.000 2.637 132 R HA 0.341 4.681 4.340 -0.000 0.000 0.291 132 R C -1.199 174.709 176.300 -0.653 0.000 0.963 132 R CA -0.717 55.133 56.100 -0.416 0.000 0.901 132 R CB 1.616 31.683 30.300 -0.388 0.000 1.160 132 R HN 0.503 nan 8.270 nan 0.000 0.457 133 Y N 1.878 121.953 120.300 -0.376 0.000 2.326 133 Y HA 0.312 4.861 4.550 -0.001 0.000 0.331 133 Y C -0.783 174.864 175.900 -0.422 0.000 0.962 133 Y CA -0.856 57.054 58.100 -0.316 0.000 1.167 133 Y CB 1.208 39.531 38.460 -0.229 0.000 1.148 133 Y HN 0.440 nan 8.280 nan 0.000 0.463 134 Y N 3.809 124.127 120.300 0.029 0.000 2.341 134 Y HA 0.476 5.026 4.550 -0.001 0.000 0.340 134 Y C -0.282 175.588 175.900 -0.050 0.000 0.997 134 Y CA -0.874 57.220 58.100 -0.009 0.000 1.149 134 Y CB 0.801 39.250 38.460 -0.017 0.000 1.171 134 Y HN 0.410 nan 8.280 nan 0.000 0.494 135 L N 5.161 126.420 121.223 0.060 0.000 2.301 135 L HA 0.416 4.756 4.340 -0.000 0.000 0.278 135 L C -0.980 175.887 176.870 -0.006 0.000 1.022 135 L CA -0.470 54.328 54.840 -0.069 0.000 0.854 135 L CB 0.670 42.650 42.059 -0.133 0.000 1.226 135 L HN 0.579 nan 8.230 nan 0.000 0.429 136 D N 4.332 124.694 120.400 -0.063 0.000 2.440 136 D HA 0.218 4.858 4.640 -0.000 0.000 0.239 136 D C -0.401 175.812 176.300 -0.145 0.000 1.084 136 D CA -0.552 53.426 54.000 -0.036 0.000 0.843 136 D CB 2.994 43.773 40.800 -0.034 0.000 1.097 136 D HN 0.183 nan 8.370 nan 0.000 0.531 137 L N 2.824 124.019 121.223 -0.046 0.000 2.565 137 L HA 0.107 4.447 4.340 -0.000 0.000 0.275 137 L C 0.114 176.875 176.870 -0.182 0.000 1.137 137 L CA 0.555 55.339 54.840 -0.094 0.000 0.915 137 L CB -0.299 41.868 42.059 0.181 0.000 1.232 137 L HN 0.131 nan 8.230 nan 0.000 0.473 138 K N 3.520 123.631 120.400 -0.482 0.000 2.166 138 K HA 0.467 4.787 4.320 -0.000 0.000 0.245 138 K C -0.807 175.513 176.600 -0.468 0.000 0.967 138 K CA -0.710 55.255 56.287 -0.536 0.000 0.863 138 K CB 1.523 33.542 32.500 -0.802 0.000 1.107 138 K HN 0.535 nan 8.250 nan 0.000 0.436 139 E N 2.527 122.608 120.200 -0.198 0.000 2.267 139 E HA 0.112 4.461 4.350 -0.000 0.000 0.248 139 E C -1.154 175.483 176.600 0.062 0.000 0.899 139 E CA -0.460 55.922 56.400 -0.031 0.000 0.764 139 E CB 0.532 30.245 29.700 0.023 0.000 1.227 139 E HN 0.699 nan 8.360 nan 0.000 0.421 140 N N 2.389 121.198 118.700 0.182 0.000 2.879 140 N HA 0.414 5.154 4.740 -0.000 0.000 0.329 140 N C 1.009 176.598 175.510 0.132 0.000 1.337 140 N CA -0.310 52.847 53.050 0.179 0.000 0.844 140 N CB 0.910 39.544 38.487 0.245 0.000 1.236 140 N HN 0.269 nan 8.380 nan 0.000 0.601 141 A N -0.052 122.829 122.820 0.101 0.000 1.859 141 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 141 A C 2.585 180.213 177.584 0.073 0.000 1.198 141 A CA 3.051 55.131 52.037 0.071 0.000 0.629 141 A CB -1.678 17.353 19.000 0.051 0.000 0.830 141 A HN 0.847 nan 8.150 nan 0.000 0.446 142 R N -0.880 119.664 120.500 0.073 0.000 2.193 142 R HA 0.315 4.655 4.340 -0.000 0.000 0.229 142 R C 1.653 178.010 176.300 0.095 0.000 1.110 142 R CA 2.321 58.459 56.100 0.063 0.000 0.988 142 R CB -1.572 28.745 30.300 0.027 0.000 0.871 142 R HN 2.176 nan 8.270 nan 0.000 0.458 143 G N -1.937 106.949 108.800 0.144 0.000 2.334 143 G HA2 0.279 4.239 3.960 -0.000 0.000 0.249 143 G HA3 0.279 4.239 3.960 -0.000 0.000 0.249 143 G C -1.557 173.472 174.900 0.214 0.000 1.327 143 G CA -0.386 44.809 45.100 0.159 0.000 0.979 143 G HN 0.455 nan 8.290 nan 0.000 0.471 144 R N -0.223 120.384 120.500 0.179 0.000 2.460 144 R HA 0.743 5.083 4.340 -0.000 0.000 0.303 144 R C -0.860 175.524 176.300 0.141 0.000 0.968 144 R CA -0.470 55.692 56.100 0.103 0.000 0.889 144 R CB 1.210 31.546 30.300 0.061 0.000 1.123 144 R HN 0.703 nan 8.270 nan 0.000 0.455 145 F N 0.446 120.363 119.950 -0.055 0.000 2.619 145 F HA 0.459 4.986 4.527 -0.001 0.000 0.308 145 F C -1.591 174.144 175.800 -0.109 0.000 1.097 145 F CA -1.610 56.336 58.000 -0.091 0.000 0.953 145 F CB 0.893 39.866 39.000 -0.045 0.000 1.287 145 F HN 0.234 nan 8.300 nan 0.000 0.446 146 L N 4.165 125.345 121.223 -0.072 0.000 2.295 146 L HA 0.455 4.795 4.340 -0.000 0.000 0.288 146 L C 0.211 177.067 176.870 -0.023 0.000 1.079 146 L CA -0.158 54.563 54.840 -0.197 0.000 0.830 146 L CB 0.333 42.185 42.059 -0.345 0.000 1.200 146 L HN 0.813 nan 8.230 nan 0.000 0.438 147 R N 4.052 124.554 120.500 0.004 0.000 2.316 147 R HA 0.414 4.754 4.340 -0.000 0.000 0.314 147 R C -1.123 175.174 176.300 -0.004 0.000 1.069 147 R CA -0.216 55.950 56.100 0.111 0.000 0.959 147 R CB 0.893 31.297 30.300 0.172 0.000 0.987 147 R HN 0.558 nan 8.270 nan 0.000 0.446 148 V N 3.702 123.616 119.914 -0.000 0.000 2.350 148 V HA 0.437 4.556 4.120 -0.000 0.000 0.285 148 V C -1.002 175.115 176.094 0.038 0.000 1.014 148 V CA -0.293 61.980 62.300 -0.045 0.000 0.831 148 V CB 1.823 33.508 31.823 -0.230 0.000 1.000 148 V HN 0.749 nan 8.190 nan 0.000 0.433 149 S N 6.000 121.754 115.700 0.089 0.000 2.437 149 S HA 0.505 4.975 4.470 -0.000 0.000 0.305 149 S C -0.600 174.061 174.600 0.101 0.000 1.109 149 S CA -0.410 57.863 58.200 0.121 0.000 1.099 149 S CB 1.474 64.774 63.200 0.167 0.000 1.004 149 S HN 0.940 nan 8.310 nan 0.000 0.475 150 Q N 2.301 122.122 119.800 0.035 0.000 2.307 150 Q HA 0.558 4.898 4.340 -0.000 0.000 0.262 150 Q C -0.585 175.344 176.000 -0.117 0.000 0.961 150 Q CA -0.493 55.212 55.803 -0.164 0.000 0.882 150 Q CB 0.912 29.592 28.738 -0.096 0.000 1.264 150 Q HN 0.780 nan 8.270 nan 0.000 0.446 151 T N 0.859 115.301 114.554 -0.187 0.000 2.901 151 T HA 0.675 5.025 4.350 -0.000 0.000 0.293 151 T C -0.789 173.835 174.700 -0.126 0.000 1.084 151 T CA -0.846 61.208 62.100 -0.075 0.000 1.008 151 T CB 1.354 70.257 68.868 0.059 0.000 1.170 151 T HN 0.573 nan 8.240 nan 0.000 0.509 152 I N 0.931 121.467 120.570 -0.057 0.000 2.474 152 I HA 0.453 4.623 4.170 -0.000 0.000 0.294 152 I C 1.667 177.789 176.117 0.008 0.000 1.005 152 I CA -0.254 61.025 61.300 -0.035 0.000 1.113 152 I CB 2.225 40.205 38.000 -0.033 0.000 1.289 152 I HN 0.959 nan 8.210 nan 0.000 0.436 153 T N 4.892 119.473 114.554 0.045 0.000 2.620 153 T HA -0.312 4.037 4.350 -0.000 0.000 0.267 153 T C 2.177 176.906 174.700 0.049 0.000 1.044 153 T CA 3.066 65.204 62.100 0.064 0.000 1.161 153 T CB -0.225 68.718 68.868 0.125 0.000 0.862 153 T HN 0.823 nan 8.240 nan 0.000 0.438 154 R N 0.342 120.865 120.500 0.038 0.000 2.143 154 R HA 0.050 4.390 4.340 -0.000 0.000 0.239 154 R C 2.454 178.761 176.300 0.011 0.000 1.126 154 R CA 2.673 58.782 56.100 0.015 0.000 0.927 154 R CB -1.799 28.493 30.300 -0.013 0.000 0.860 154 R HN 0.720 nan 8.270 nan 0.000 0.433 155 G N -2.650 106.153 108.800 0.005 0.000 3.387 155 G HA2 0.534 4.494 3.960 -0.000 0.000 0.195 155 G HA3 0.534 4.494 3.960 -0.000 0.000 0.195 155 G C 0.925 175.817 174.900 -0.013 0.000 1.853 155 G CA 0.757 45.857 45.100 0.001 0.000 0.879 155 G HN 1.583 nan 8.290 nan 0.000 0.651 156 G N -0.810 107.982 108.800 -0.014 0.000 2.347 156 G HA2 0.334 4.293 3.960 -0.000 0.000 0.224 156 G HA3 0.334 4.293 3.960 -0.000 0.000 0.224 156 G C -2.942 171.946 174.900 -0.020 0.000 1.318 156 G CA -0.195 44.892 45.100 -0.022 0.000 1.016 156 G HN 0.635 nan 8.290 nan 0.000 0.469 157 P HA 0.391 nan 4.420 nan 0.000 0.265 157 P C -0.084 177.209 177.300 -0.012 0.000 1.222 157 P CA 0.065 63.153 63.100 -0.019 0.000 0.767 157 P CB 0.303 31.986 31.700 -0.028 0.000 0.801 158 R N 1.627 122.128 120.500 0.001 0.000 2.758 158 R HA 0.881 5.221 4.340 -0.000 0.000 0.265 158 R C -0.498 175.819 176.300 0.029 0.000 1.016 158 R CA -0.830 55.276 56.100 0.010 0.000 1.040 158 R CB 1.281 31.589 30.300 0.013 0.000 1.152 158 R HN 0.509 nan 8.270 nan 0.000 0.503 159 S N -0.589 115.136 115.700 0.042 0.000 2.633 159 S HA 0.240 4.710 4.470 -0.000 0.000 0.271 159 S C -1.597 173.045 174.600 0.069 0.000 1.112 159 S CA -1.147 57.089 58.200 0.060 0.000 0.828 159 S CB 1.440 64.691 63.200 0.084 0.000 1.086 159 S HN 0.912 nan 8.310 nan 0.000 0.461 160 Q N 0.399 120.241 119.800 0.070 0.000 2.462 160 Q HA 0.791 5.130 4.340 -0.000 0.000 0.285 160 Q C -1.236 174.814 176.000 0.083 0.000 1.035 160 Q CA -1.259 54.590 55.803 0.076 0.000 0.799 160 Q CB 1.784 30.564 28.738 0.070 0.000 1.452 160 Q HN 1.125 nan 8.270 nan 0.000 0.404 161 I N -2.097 118.533 120.570 0.100 0.000 2.846 161 I HA 0.945 5.115 4.170 -0.000 0.000 0.307 161 I C -1.136 175.068 176.117 0.145 0.000 1.053 161 I CA -1.222 60.165 61.300 0.145 0.000 1.050 161 I CB 2.439 40.584 38.000 0.242 0.000 1.239 161 I HN 0.732 nan 8.210 nan 0.000 0.439 162 A N 5.675 128.604 122.820 0.182 0.000 2.363 162 A HA 0.584 4.903 4.320 -0.000 0.000 0.296 162 A C -1.014 176.708 177.584 0.231 0.000 1.237 162 A CA -0.469 51.670 52.037 0.170 0.000 0.773 162 A CB 1.048 20.023 19.000 -0.041 0.000 1.153 162 A HN 0.692 nan 8.150 nan 0.000 0.473 163 L N 4.525 125.814 121.223 0.110 0.000 2.255 163 L HA 0.431 4.771 4.340 -0.000 0.000 0.289 163 L C -2.570 174.283 176.870 -0.029 0.000 1.046 163 L CA -1.920 52.845 54.840 -0.125 0.000 0.816 163 L CB 1.159 42.964 42.059 -0.424 0.000 1.197 163 L HN 0.317 nan 8.230 nan 0.000 0.427 164 P HA 0.005 nan 4.420 nan 0.000 0.262 164 P C 0.395 177.625 177.300 -0.116 0.000 1.182 164 P CA 0.206 63.323 63.100 0.029 0.000 0.761 164 P CB 0.753 32.485 31.700 0.053 0.000 0.795 165 A N 4.575 127.272 122.820 -0.205 0.000 1.978 165 A HA -0.260 4.059 4.320 -0.000 0.000 0.220 165 A C 1.950 179.176 177.584 -0.596 0.000 1.170 165 A CA 1.702 53.422 52.037 -0.527 0.000 0.636 165 A CB -1.108 17.370 19.000 -0.869 0.000 0.810 165 A HN 0.719 nan 8.150 nan 0.000 0.448 166 Q N -0.965 118.656 119.800 -0.299 0.000 2.297 166 Q HA -0.085 4.254 4.340 -0.000 0.000 0.208 166 Q C 1.519 177.512 176.000 -0.011 0.000 0.981 166 Q CA 1.483 57.278 55.803 -0.015 0.000 0.876 166 Q CB -0.632 28.162 28.738 0.092 0.000 0.921 166 Q HN 0.480 nan 8.270 nan 0.000 0.446 167 G N 0.215 108.969 108.800 -0.077 0.000 3.042 167 G HA2 0.135 4.095 3.960 -0.000 0.000 0.212 167 G HA3 0.135 4.095 3.960 -0.000 0.000 0.212 167 G C 1.160 176.021 174.900 -0.066 0.000 1.166 167 G CA -0.245 44.820 45.100 -0.058 0.000 0.767 167 G HN 0.161 nan 8.290 nan 0.000 0.546 168 M N 0.346 119.889 119.600 -0.094 0.000 2.159 168 M HA 0.012 4.492 4.480 -0.000 0.000 0.263 168 M C 2.229 178.523 176.300 -0.010 0.000 1.063 168 M CA 1.140 56.386 55.300 -0.090 0.000 1.110 168 M CB -0.202 32.342 32.600 -0.092 0.000 1.374 168 M HN 0.118 nan 8.290 nan 0.000 0.411 169 I N 0.265 120.851 120.570 0.026 0.000 2.252 169 I HA -0.214 3.956 4.170 -0.000 0.000 0.245 169 I C 2.352 178.479 176.117 0.016 0.000 1.102 169 I CA 1.419 62.737 61.300 0.031 0.000 1.385 169 I CB -1.285 36.744 38.000 0.048 0.000 1.064 169 I HN 0.302 nan 8.210 nan 0.000 0.414 170 E N 0.331 120.541 120.200 0.018 0.000 2.077 170 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 170 E C 2.162 178.753 176.600 -0.015 0.000 0.989 170 E CA 1.184 57.583 56.400 -0.001 0.000 0.800 170 E CB -0.587 29.114 29.700 0.002 0.000 0.746 170 E HN 0.392 nan 8.360 nan 0.000 0.452 171 F N 1.840 121.696 119.950 -0.157 0.000 2.075 171 F HA -0.169 4.359 4.527 0.000 0.000 0.297 171 F C 2.711 178.389 175.800 -0.202 0.000 1.113 171 F CA 1.697 59.576 58.000 -0.202 0.000 1.218 171 F CB -0.116 38.709 39.000 -0.292 0.000 0.984 171 F HN -0.103 nan 8.300 nan 0.000 0.472 172 R N 0.432 120.963 120.500 0.051 0.000 2.133 172 R HA -0.241 4.099 4.340 -0.000 0.000 0.245 172 R C 1.838 178.098 176.300 -0.066 0.000 1.137 172 R CA 2.447 58.519 56.100 -0.047 0.000 0.947 172 R CB -0.756 29.521 30.300 -0.038 0.000 0.865 172 R HN 0.288 nan 8.270 nan 0.000 0.437 173 D N -0.232 120.136 120.400 -0.054 0.000 2.144 173 D HA -0.096 4.544 4.640 -0.000 0.000 0.200 173 D C 1.715 177.965 176.300 -0.083 0.000 0.978 173 D CA 1.364 55.331 54.000 -0.055 0.000 0.833 173 D CB -0.278 40.500 40.800 -0.037 0.000 0.961 173 D HN 0.407 nan 8.370 nan 0.000 0.470 174 A N 0.798 123.537 122.820 -0.135 0.000 1.902 174 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 174 A C 2.367 179.852 177.584 -0.164 0.000 1.181 174 A CA 0.815 52.750 52.037 -0.170 0.000 0.623 174 A CB -0.783 18.054 19.000 -0.273 0.000 0.818 174 A HN 0.189 nan 8.150 nan 0.000 0.443 175 L N -0.740 120.361 121.223 -0.203 0.000 2.012 175 L HA -0.201 4.138 4.340 -0.000 0.000 0.210 175 L C 2.809 179.647 176.870 -0.053 0.000 1.073 175 L CA 1.933 56.699 54.840 -0.124 0.000 0.748 175 L CB -1.016 40.980 42.059 -0.105 0.000 0.891 175 L HN 0.354 nan 8.230 nan 0.000 0.431 176 T N -0.760 113.762 114.554 -0.053 0.000 2.759 176 T HA -0.200 4.149 4.350 -0.000 0.000 0.269 176 T C 1.526 176.213 174.700 -0.022 0.000 1.042 176 T CA 1.720 63.801 62.100 -0.030 0.000 1.140 176 T CB -0.264 68.585 68.868 -0.032 0.000 0.864 176 T HN 0.570 nan 8.240 nan 0.000 0.455 177 D N 0.730 121.113 120.400 -0.028 0.000 2.271 177 D HA -0.003 4.637 4.640 -0.000 0.000 0.206 177 D C 2.131 178.436 176.300 0.008 0.000 0.967 177 D CA 0.329 54.317 54.000 -0.020 0.000 0.867 177 D CB -0.389 40.394 40.800 -0.028 0.000 0.960 177 D HN 0.352 nan 8.370 nan 0.000 0.509 178 L N 0.303 121.549 121.223 0.039 0.000 2.042 178 L HA -0.140 4.200 4.340 -0.000 0.000 0.210 178 L C 2.763 179.738 176.870 0.176 0.000 1.076 178 L CA 0.933 55.864 54.840 0.152 0.000 0.749 178 L CB -0.412 41.707 42.059 0.100 0.000 0.893 178 L HN 0.030 nan 8.230 nan 0.000 0.432 179 L N -0.814 120.458 121.223 0.082 0.000 2.156 179 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 179 L C 2.471 179.358 176.870 0.029 0.000 1.095 179 L CA 0.864 55.747 54.840 0.073 0.000 0.770 179 L CB -0.434 41.651 42.059 0.045 0.000 0.914 179 L HN 0.236 nan 8.230 nan 0.000 0.439 180 E N 0.122 120.318 120.200 -0.007 0.000 2.049 180 E HA -0.302 4.048 4.350 -0.000 0.000 0.198 180 E C 2.066 178.610 176.600 -0.093 0.000 1.007 180 E CA 1.766 58.140 56.400 -0.043 0.000 0.809 180 E CB 0.018 29.688 29.700 -0.051 0.000 0.749 180 E HN 0.453 nan 8.360 nan 0.000 0.450 181 E N -0.416 119.686 120.200 -0.163 0.000 2.016 181 E HA -0.144 4.206 4.350 -0.000 0.000 0.190 181 E C 1.522 177.872 176.600 -0.418 0.000 0.985 181 E CA 1.068 57.230 56.400 -0.397 0.000 0.802 181 E CB 0.017 29.304 29.700 -0.688 0.000 0.762 181 E HN 0.166 nan 8.360 nan 0.000 0.448 182 F N -0.443 119.497 119.950 -0.016 0.000 2.746 182 F HA 0.299 4.826 4.527 -0.001 0.000 0.297 182 F C 1.009 176.807 175.800 -0.003 0.000 1.113 182 F CA 0.380 58.372 58.000 -0.013 0.000 1.367 182 F CB 1.047 40.034 39.000 -0.022 0.000 1.111 182 F HN -0.028 nan 8.300 nan 0.000 0.590 183 G N -0.272 108.609 108.800 0.135 0.000 2.660 183 G HA2 0.519 4.479 3.960 -0.000 0.000 0.305 183 G HA3 0.519 4.479 3.960 -0.000 0.000 0.305 183 G C 0.483 175.412 174.900 0.049 0.000 1.329 183 G CA -0.011 45.145 45.100 0.093 0.000 1.000 183 G HN 0.181 nan 8.290 nan 0.000 0.514 184 A N 2.843 125.688 122.820 0.042 0.000 2.016 184 A HA 0.173 4.493 4.320 -0.000 0.000 0.217 184 A C 1.293 178.888 177.584 0.018 0.000 1.162 184 A CA 0.853 52.903 52.037 0.022 0.000 0.662 184 A CB -0.536 18.477 19.000 0.022 0.000 0.812 184 A HN 0.836 nan 8.150 nan 0.000 0.450 185 N N 0.000 118.715 118.700 0.024 0.000 1.763 185 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 185 N CA 0.000 53.062 53.050 0.019 0.000 0.885 185 N CB 0.000 38.495 38.487 0.013 0.000 1.341 185 N HN 0.000 nan 8.380 nan 0.000 0.667