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 2bj3_1_A DATA FIRST_RESID 1 DATA SEQUENCE MELIRFSISI PSKLLEKFDQ IIEEIGYENR SEAIRDLIRD FIIRHEWEVG DATA SEQUENCE NEEVAGTITI VYNHDEGDVV KALLDLQHEY LDEIISSLHV HMDEHNCLEV DATA SEQUENCE IVVKGEAKKI KMIADKLLSL KGVKHGKLVM TSTGKE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.315 176.300 0.025 0.000 1.140 1 M CA 0.000 55.315 55.300 0.024 0.000 0.988 1 M CB 0.000 32.615 32.600 0.026 0.000 1.302 2 E N 4.946 125.162 120.200 0.026 0.000 1.941 2 E HA 0.300 4.649 4.350 -0.002 0.000 0.275 2 E C -0.616 176.006 176.600 0.037 0.000 1.113 2 E CA -0.151 56.266 56.400 0.028 0.000 0.878 2 E CB 0.576 30.291 29.700 0.023 0.000 1.070 2 E HN 0.708 nan 8.360 nan 0.000 0.399 3 L N 4.161 125.407 121.223 0.039 0.000 2.369 3 L HA 0.282 4.621 4.340 -0.002 0.000 0.279 3 L C 0.516 177.424 176.870 0.063 0.000 1.108 3 L CA -0.219 54.651 54.840 0.050 0.000 0.852 3 L CB 0.265 42.348 42.059 0.040 0.000 1.169 3 L HN 0.325 nan 8.230 nan 0.000 0.452 4 I N 4.684 125.311 120.570 0.095 0.000 2.315 4 I HA 0.287 4.456 4.170 -0.002 0.000 0.291 4 I C 0.408 176.645 176.117 0.200 0.000 1.006 4 I CA -0.345 61.032 61.300 0.128 0.000 1.265 4 I CB 1.076 39.149 38.000 0.122 0.000 1.387 4 I HN 0.553 nan 8.210 nan 0.000 0.475 5 R N 7.072 127.661 120.500 0.147 0.000 2.254 5 R HA 0.595 4.934 4.340 -0.002 0.000 0.318 5 R C -1.183 175.243 176.300 0.209 0.000 1.031 5 R CA -0.302 55.862 56.100 0.107 0.000 0.905 5 R CB 0.993 31.315 30.300 0.037 0.000 1.050 5 R HN 0.571 nan 8.270 nan 0.000 0.456 6 F N -0.530 119.413 119.950 -0.012 0.000 2.685 6 F HA 0.581 5.106 4.527 -0.002 0.000 0.315 6 F C -1.072 174.716 175.800 -0.021 0.000 1.126 6 F CA -1.110 56.880 58.000 -0.016 0.000 0.950 6 F CB 1.293 40.282 39.000 -0.019 0.000 1.360 6 F HN 0.370 nan 8.300 nan 0.000 0.469 7 S N 1.592 117.341 115.700 0.082 0.000 2.568 7 S HA 0.913 5.382 4.470 -0.002 0.000 0.302 7 S C -0.800 173.832 174.600 0.055 0.000 1.082 7 S CA -0.595 57.581 58.200 -0.041 0.000 1.009 7 S CB 1.867 65.061 63.200 -0.012 0.000 1.069 7 S HN 1.145 nan 8.310 nan 0.000 0.500 8 I N -1.731 118.821 120.570 -0.030 0.000 2.969 8 I HA 0.738 4.907 4.170 -0.002 0.000 0.307 8 I C -0.974 175.124 176.117 -0.030 0.000 1.149 8 I CA -0.952 60.352 61.300 0.007 0.000 1.008 8 I CB 2.297 40.294 38.000 -0.005 0.000 1.232 8 I HN 0.503 nan 8.210 nan 0.000 0.435 9 S N 4.947 120.632 115.700 -0.024 0.000 2.474 9 S HA 0.680 5.149 4.470 -0.002 0.000 0.321 9 S C -0.493 174.078 174.600 -0.049 0.000 1.080 9 S CA -0.490 57.689 58.200 -0.034 0.000 1.106 9 S CB 0.767 63.954 63.200 -0.021 0.000 0.984 9 S HN 0.339 nan 8.310 nan 0.000 0.464 10 I N 5.130 125.664 120.570 -0.060 0.000 2.498 10 I HA 0.390 4.559 4.170 -0.002 0.000 0.290 10 I C -2.128 173.958 176.117 -0.051 0.000 1.032 10 I CA -2.707 58.549 61.300 -0.073 0.000 1.073 10 I CB 1.403 39.332 38.000 -0.118 0.000 1.251 10 I HN 0.372 nan 8.210 nan 0.000 0.426 11 P HA 0.101 nan 4.420 nan 0.000 0.262 11 P C 0.782 178.071 177.300 -0.019 0.000 1.182 11 P CA 0.160 63.244 63.100 -0.026 0.000 0.761 11 P CB 0.721 32.408 31.700 -0.022 0.000 0.795 12 S N 2.608 118.302 115.700 -0.010 0.000 2.381 12 S HA -0.237 4.231 4.470 -0.002 0.000 0.230 12 S C 1.729 176.335 174.600 0.009 0.000 1.052 12 S CA 1.683 59.883 58.200 -0.000 0.000 1.068 12 S CB -0.437 62.764 63.200 0.001 0.000 0.918 12 S HN 0.648 nan 8.310 nan 0.000 0.448 13 K N 0.644 121.050 120.400 0.009 0.000 2.009 13 K HA -0.132 4.187 4.320 -0.002 0.000 0.210 13 K C 2.198 178.815 176.600 0.027 0.000 1.049 13 K CA 1.377 57.674 56.287 0.017 0.000 0.929 13 K CB -0.367 32.141 32.500 0.013 0.000 0.714 13 K HN 0.227 nan 8.250 nan 0.000 0.440 14 L N 1.485 122.719 121.223 0.018 0.000 2.012 14 L HA -0.179 4.159 4.340 -0.002 0.000 0.210 14 L C 2.376 179.283 176.870 0.060 0.000 1.073 14 L CA 1.342 56.198 54.840 0.025 0.000 0.748 14 L CB -0.673 41.377 42.059 -0.016 0.000 0.891 14 L HN 0.273 nan 8.230 nan 0.000 0.431 15 L N -0.671 120.573 121.223 0.034 0.000 2.083 15 L HA -0.180 4.159 4.340 -0.002 0.000 0.209 15 L C 2.446 179.389 176.870 0.122 0.000 1.083 15 L CA 1.788 56.671 54.840 0.072 0.000 0.752 15 L CB -0.670 41.399 42.059 0.017 0.000 0.899 15 L HN 0.419 nan 8.230 nan 0.000 0.433 16 E N 0.309 120.553 120.200 0.074 0.000 2.031 16 E HA -0.294 4.055 4.350 -0.002 0.000 0.193 16 E C 2.293 178.935 176.600 0.071 0.000 0.994 16 E CA 2.003 58.439 56.400 0.060 0.000 0.800 16 E CB -0.295 29.427 29.700 0.037 0.000 0.752 16 E HN 0.459 nan 8.360 nan 0.000 0.447 17 K N -1.191 119.256 120.400 0.079 0.000 2.097 17 K HA -0.125 4.194 4.320 -0.002 0.000 0.206 17 K C 2.133 178.792 176.600 0.098 0.000 1.049 17 K CA 1.192 57.522 56.287 0.073 0.000 0.933 17 K CB -0.431 32.110 32.500 0.069 0.000 0.717 17 K HN 0.184 nan 8.250 nan 0.000 0.442 18 F N 2.249 122.194 119.950 -0.007 0.000 2.102 18 F HA -0.242 4.284 4.527 -0.002 0.000 0.298 18 F C 1.719 177.513 175.800 -0.010 0.000 1.105 18 F CA 1.800 59.793 58.000 -0.013 0.000 1.239 18 F CB -0.197 38.785 39.000 -0.029 0.000 0.991 18 F HN 0.113 nan 8.300 nan 0.000 0.474 19 D N -0.136 120.303 120.400 0.065 0.000 2.117 19 D HA -0.234 4.404 4.640 -0.002 0.000 0.197 19 D C 2.181 178.437 176.300 -0.074 0.000 0.987 19 D CA 1.355 55.337 54.000 -0.030 0.000 0.829 19 D CB -0.507 40.319 40.800 0.042 0.000 0.961 19 D HN 0.483 nan 8.370 nan 0.000 0.460 20 Q N 0.275 120.053 119.800 -0.037 0.000 2.050 20 Q HA -0.139 4.200 4.340 -0.002 0.000 0.202 20 Q C 2.418 178.382 176.000 -0.060 0.000 0.980 20 Q CA 1.095 56.878 55.803 -0.033 0.000 0.840 20 Q CB -0.045 28.687 28.738 -0.009 0.000 0.898 20 Q HN 0.279 nan 8.270 nan 0.000 0.424 21 I N 0.080 120.596 120.570 -0.091 0.000 2.179 21 I HA -0.278 3.891 4.170 -0.002 0.000 0.242 21 I C 2.098 178.145 176.117 -0.117 0.000 1.088 21 I CA 0.641 61.882 61.300 -0.098 0.000 1.357 21 I CB -0.255 37.682 38.000 -0.105 0.000 1.051 21 I HN 0.257 nan 8.210 nan 0.000 0.409 22 I N 0.971 121.392 120.570 -0.248 0.000 2.194 22 I HA -0.326 3.843 4.170 -0.002 0.000 0.246 22 I C 2.568 178.689 176.117 0.007 0.000 1.093 22 I CA 1.572 62.782 61.300 -0.151 0.000 1.355 22 I CB -0.636 37.106 38.000 -0.430 0.000 1.046 22 I HN 0.291 nan 8.210 nan 0.000 0.413 23 E N 0.516 120.691 120.200 -0.042 0.000 2.031 23 E HA -0.263 4.086 4.350 -0.002 0.000 0.193 23 E C 2.043 178.633 176.600 -0.016 0.000 0.994 23 E CA 1.630 58.022 56.400 -0.014 0.000 0.800 23 E CB -0.072 29.615 29.700 -0.022 0.000 0.752 23 E HN 0.571 nan 8.360 nan 0.000 0.447 24 E N 0.686 120.871 120.200 -0.026 0.000 2.021 24 E HA -0.222 4.126 4.350 -0.002 0.000 0.200 24 E C 2.313 178.889 176.600 -0.040 0.000 1.015 24 E CA 1.635 58.018 56.400 -0.028 0.000 0.824 24 E CB -0.365 29.319 29.700 -0.026 0.000 0.762 24 E HN 0.377 nan 8.360 nan 0.000 0.454 25 I N 0.121 120.666 120.570 -0.041 0.000 2.381 25 I HA -0.247 3.922 4.170 -0.002 0.000 0.255 25 I C 1.567 177.587 176.117 -0.162 0.000 1.140 25 I CA 1.352 62.599 61.300 -0.088 0.000 1.404 25 I CB -0.517 37.445 38.000 -0.064 0.000 1.075 25 I HN 0.459 nan 8.210 nan 0.000 0.433 26 G N -0.748 107.983 108.800 -0.115 0.000 2.141 26 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.164 26 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.164 26 G C -0.000 174.819 174.900 -0.135 0.000 1.009 26 G CA -0.676 44.349 45.100 -0.124 0.000 0.677 26 G HN 0.287 nan 8.290 nan 0.000 0.508 27 Y N 0.385 120.651 120.300 -0.056 0.000 2.314 27 Y HA 0.411 4.959 4.550 -0.002 0.000 0.334 27 Y C 1.793 177.669 175.900 -0.039 0.000 1.266 27 Y CA 0.364 58.434 58.100 -0.049 0.000 1.391 27 Y CB 0.745 39.160 38.460 -0.075 0.000 1.306 27 Y HN 0.206 nan 8.280 nan 0.000 0.558 28 E N 0.656 120.970 120.200 0.191 0.000 2.140 28 E HA -0.026 4.322 4.350 -0.002 0.000 0.191 28 E C -0.490 176.149 176.600 0.065 0.000 0.973 28 E CA 0.670 57.125 56.400 0.091 0.000 0.829 28 E CB 0.213 29.957 29.700 0.072 0.000 0.781 28 E HN 0.703 nan 8.360 nan 0.000 0.466 29 N N -2.068 116.670 118.700 0.064 0.000 3.020 29 N HA 0.194 4.932 4.740 -0.002 0.000 0.248 29 N C -0.144 175.355 175.510 -0.020 0.000 1.480 29 N CA -0.736 52.325 53.050 0.018 0.000 0.874 29 N CB 0.745 39.240 38.487 0.013 0.000 1.433 29 N HN -0.287 nan 8.380 nan 0.000 0.530 30 R N -0.262 120.238 120.500 -0.000 0.000 2.096 30 R HA 0.009 4.348 4.340 -0.002 0.000 0.235 30 R C 1.358 177.653 176.300 -0.008 0.000 1.127 30 R CA 1.799 57.927 56.100 0.047 0.000 0.968 30 R CB -0.457 29.892 30.300 0.081 0.000 0.861 30 R HN 0.587 nan 8.270 nan 0.000 0.440 31 S N 0.758 116.436 115.700 -0.036 0.000 2.359 31 S HA -0.206 4.263 4.470 -0.002 0.000 0.224 31 S C 1.795 176.374 174.600 -0.036 0.000 1.035 31 S CA 1.565 59.735 58.200 -0.050 0.000 1.018 31 S CB -0.219 62.953 63.200 -0.045 0.000 0.876 31 S HN 0.274 nan 8.310 nan 0.000 0.448 32 E N 1.689 121.873 120.200 -0.028 0.000 2.058 32 E HA -0.095 4.254 4.350 -0.002 0.000 0.194 32 E C 2.043 178.566 176.600 -0.128 0.000 0.997 32 E CA 1.553 57.954 56.400 0.001 0.000 0.801 32 E CB -0.591 29.171 29.700 0.103 0.000 0.746 32 E HN 0.401 nan 8.360 nan 0.000 0.450 33 A N 0.260 122.820 122.820 -0.432 0.000 1.898 33 A HA -0.106 4.213 4.320 -0.002 0.000 0.216 33 A C 2.413 179.893 177.584 -0.174 0.000 1.181 33 A CA 1.463 53.032 52.037 -0.779 0.000 0.620 33 A CB -0.662 17.757 19.000 -0.968 0.000 0.819 33 A HN 0.347 nan 8.150 nan 0.000 0.442 34 I N -0.901 119.650 120.570 -0.031 0.000 2.394 34 I HA -0.246 3.923 4.170 -0.002 0.000 0.251 34 I C 2.728 178.855 176.117 0.017 0.000 1.136 34 I CA 1.041 62.343 61.300 0.003 0.000 1.425 34 I CB -0.299 37.673 38.000 -0.047 0.000 1.079 34 I HN 0.304 nan 8.210 nan 0.000 0.425 35 R N 0.687 121.198 120.500 0.018 0.000 2.083 35 R HA -0.191 4.148 4.340 -0.002 0.000 0.237 35 R C 1.891 178.238 176.300 0.079 0.000 1.137 35 R CA 1.862 57.996 56.100 0.057 0.000 0.951 35 R CB -0.442 29.894 30.300 0.059 0.000 0.851 35 R HN 0.311 nan 8.270 nan 0.000 0.434 36 D N 0.663 121.110 120.400 0.079 0.000 2.123 36 D HA -0.139 4.499 4.640 -0.002 0.000 0.196 36 D C 1.934 178.307 176.300 0.122 0.000 0.992 36 D CA 1.036 55.108 54.000 0.119 0.000 0.833 36 D CB -0.168 40.739 40.800 0.178 0.000 0.954 36 D HN 0.164 nan 8.370 nan 0.000 0.455 37 L N 0.153 121.438 121.223 0.103 0.000 2.093 37 L HA -0.093 4.245 4.340 -0.002 0.000 0.208 37 L C 2.390 179.344 176.870 0.141 0.000 1.085 37 L CA 0.672 55.581 54.840 0.114 0.000 0.755 37 L CB -0.233 41.872 42.059 0.077 0.000 0.904 37 L HN 0.046 nan 8.230 nan 0.000 0.435 38 I N -0.681 119.962 120.570 0.122 0.000 2.394 38 I HA -0.241 3.927 4.170 -0.002 0.000 0.251 38 I C 2.701 178.954 176.117 0.227 0.000 1.136 38 I CA 0.994 62.399 61.300 0.176 0.000 1.425 38 I CB -0.211 37.867 38.000 0.130 0.000 1.079 38 I HN 0.201 nan 8.210 nan 0.000 0.425 39 R N 0.445 121.042 120.500 0.162 0.000 2.066 39 R HA -0.207 4.132 4.340 -0.002 0.000 0.232 39 R C 1.958 178.342 176.300 0.140 0.000 1.131 39 R CA 1.969 58.151 56.100 0.136 0.000 0.955 39 R CB -0.470 29.894 30.300 0.107 0.000 0.851 39 R HN 0.320 nan 8.270 nan 0.000 0.432 40 D N 0.219 120.712 120.400 0.155 0.000 2.178 40 D HA -0.187 4.452 4.640 -0.002 0.000 0.202 40 D C 1.639 178.044 176.300 0.175 0.000 0.974 40 D CA 0.750 54.834 54.000 0.140 0.000 0.841 40 D CB -0.054 40.827 40.800 0.136 0.000 0.953 40 D HN 0.123 nan 8.370 nan 0.000 0.478 41 F N 0.866 120.873 119.950 0.095 0.000 2.134 41 F HA -0.055 4.471 4.527 -0.002 0.000 0.299 41 F C 1.902 177.803 175.800 0.169 0.000 1.097 41 F CA 1.290 59.378 58.000 0.146 0.000 1.264 41 F CB -0.315 38.763 39.000 0.130 0.000 1.001 41 F HN 0.001 nan 8.300 nan 0.000 0.479 42 I N 0.063 120.640 120.570 0.011 0.000 2.226 42 I HA -0.314 3.855 4.170 -0.002 0.000 0.245 42 I C 2.419 178.487 176.117 -0.082 0.000 1.100 42 I CA 1.446 62.689 61.300 -0.096 0.000 1.374 42 I CB -0.496 37.525 38.000 0.035 0.000 1.057 42 I HN 0.145 nan 8.210 nan 0.000 0.413 43 I N 0.381 120.941 120.570 -0.017 0.000 2.226 43 I HA -0.282 3.887 4.170 -0.002 0.000 0.245 43 I C 2.620 178.724 176.117 -0.023 0.000 1.100 43 I CA 1.436 62.734 61.300 -0.003 0.000 1.374 43 I CB -0.322 37.690 38.000 0.020 0.000 1.057 43 I HN 0.147 nan 8.210 nan 0.000 0.413 44 R N -0.608 119.843 120.500 -0.082 0.000 2.148 44 R HA -0.068 4.271 4.340 -0.002 0.000 0.223 44 R C 1.508 177.669 176.300 -0.233 0.000 1.088 44 R CA 0.821 56.825 56.100 -0.161 0.000 0.985 44 R CB -0.101 30.066 30.300 -0.221 0.000 0.880 44 R HN 0.481 nan 8.270 nan 0.000 0.451 45 H N -0.674 118.323 119.070 -0.121 0.000 2.755 45 H HA 0.153 4.708 4.556 -0.002 0.000 0.273 45 H C 1.064 176.207 175.328 -0.308 0.000 1.055 45 H CA -0.034 55.873 56.048 -0.235 0.000 1.191 45 H CB 0.733 30.175 29.762 -0.534 0.000 1.536 45 H HN 0.262 nan 8.280 nan 0.000 0.529 46 E N 1.368 121.540 120.200 -0.047 0.000 2.086 46 E HA -0.195 4.153 4.350 -0.002 0.000 0.200 46 E C 1.926 178.485 176.600 -0.068 0.000 1.012 46 E CA 1.469 57.839 56.400 -0.050 0.000 0.812 46 E CB -0.215 29.494 29.700 0.015 0.000 0.743 46 E HN 0.589 nan 8.360 nan 0.000 0.453 47 W N 1.271 122.543 121.300 -0.047 0.000 2.361 47 W HA -0.214 4.446 4.660 -0.001 0.000 0.270 47 W C 0.745 177.252 176.519 -0.021 0.000 1.210 47 W CA 0.919 58.243 57.345 -0.035 0.000 1.174 47 W CB -0.555 28.878 29.460 -0.044 0.000 1.131 47 W HN 0.109 nan 8.180 nan 0.000 0.575 48 E N 0.614 120.255 120.200 -0.932 0.000 2.442 48 E HA 0.017 4.366 4.350 -0.002 0.000 0.195 48 E C 0.358 176.720 176.600 -0.398 0.000 1.030 48 E CA 0.076 55.928 56.400 -0.913 0.000 0.869 48 E CB 0.317 29.399 29.700 -1.029 0.000 0.857 48 E HN -0.057 nan 8.360 nan 0.000 0.505 49 V N 1.594 121.353 119.914 -0.259 0.000 2.387 49 V HA 0.372 4.491 4.120 -0.002 0.000 0.260 49 V C 0.725 176.765 176.094 -0.090 0.000 1.054 49 V CA 0.589 62.801 62.300 -0.147 0.000 0.967 49 V CB 0.011 31.772 31.823 -0.104 0.000 1.036 49 V HN 0.474 nan 8.190 nan 0.000 0.481 50 G N 5.261 114.014 108.800 -0.079 0.000 2.445 50 G HA2 -0.155 3.804 3.960 -0.002 0.000 0.212 50 G HA3 -0.155 3.804 3.960 -0.002 0.000 0.212 50 G C -0.194 174.687 174.900 -0.031 0.000 1.217 50 G CA 0.122 45.197 45.100 -0.042 0.000 1.002 50 G HN 0.993 nan 8.290 nan 0.000 0.574 51 N N 0.820 119.519 118.700 -0.001 0.000 2.581 51 N HA 0.219 4.958 4.740 -0.002 0.000 0.274 51 N C 0.104 175.635 175.510 0.036 0.000 1.629 51 N CA 0.875 53.937 53.050 0.019 0.000 0.884 51 N CB 0.160 38.652 38.487 0.009 0.000 1.423 51 N HN 0.936 nan 8.380 nan 0.000 0.507 52 E N -1.012 119.217 120.200 0.048 0.000 2.622 52 E HA 0.189 4.538 4.350 -0.002 0.000 0.255 52 E C -0.458 176.181 176.600 0.065 0.000 1.313 52 E CA -0.742 55.688 56.400 0.049 0.000 1.011 52 E CB 0.933 30.660 29.700 0.045 0.000 1.173 52 E HN 0.271 nan 8.360 nan 0.000 0.601 53 E N 0.445 120.674 120.200 0.048 0.000 2.313 53 E HA 0.259 4.607 4.350 -0.002 0.000 0.276 53 E C -0.721 175.905 176.600 0.044 0.000 1.031 53 E CA -0.690 55.735 56.400 0.041 0.000 0.857 53 E CB 1.156 30.870 29.700 0.022 0.000 1.040 53 E HN 0.421 nan 8.360 nan 0.000 0.408 54 V N 0.233 120.167 119.914 0.032 0.000 3.102 54 V HA 0.981 5.100 4.120 -0.002 0.000 0.312 54 V C -0.810 175.239 176.094 -0.075 0.000 1.135 54 V CA -0.650 61.644 62.300 -0.010 0.000 1.022 54 V CB 1.411 33.241 31.823 0.011 0.000 1.056 54 V HN 0.803 nan 8.190 nan 0.000 0.436 55 A N 0.221 122.967 122.820 -0.123 0.000 2.556 55 A HA 1.095 5.414 4.320 -0.002 0.000 0.294 55 A C 0.064 177.534 177.584 -0.189 0.000 1.091 55 A CA -0.021 51.938 52.037 -0.129 0.000 0.704 55 A CB 1.537 20.489 19.000 -0.081 0.000 1.300 55 A HN 2.702 nan 8.150 nan 0.000 0.406 56 G N -0.691 108.001 108.800 -0.179 0.000 2.441 56 G HA2 0.627 4.586 3.960 -0.002 0.000 0.222 56 G HA3 0.627 4.586 3.960 -0.002 0.000 0.222 56 G C -0.495 174.302 174.900 -0.172 0.000 1.254 56 G CA 0.745 45.725 45.100 -0.198 0.000 0.959 56 G HN 2.170 nan 8.290 nan 0.000 0.474 57 T N -1.670 112.775 114.554 -0.182 0.000 2.900 57 T HA 0.729 5.078 4.350 -0.002 0.000 0.303 57 T C -0.872 173.756 174.700 -0.121 0.000 1.142 57 T CA -0.610 61.413 62.100 -0.128 0.000 1.007 57 T CB 1.997 70.812 68.868 -0.088 0.000 1.156 57 T HN 0.786 nan 8.240 nan 0.000 0.490 58 I N 2.031 122.554 120.570 -0.078 0.000 2.355 58 I HA 0.367 4.536 4.170 -0.002 0.000 0.288 58 I C -0.119 175.995 176.117 -0.006 0.000 0.999 58 I CA -0.633 60.644 61.300 -0.039 0.000 1.163 58 I CB 1.863 39.848 38.000 -0.024 0.000 1.316 58 I HN 0.677 nan 8.210 nan 0.000 0.454 59 T N 7.632 122.194 114.554 0.013 0.000 2.758 59 T HA 0.605 4.954 4.350 -0.002 0.000 0.285 59 T C -0.136 174.612 174.700 0.079 0.000 0.981 59 T CA -0.333 61.788 62.100 0.035 0.000 0.965 59 T CB 0.629 69.511 68.868 0.022 0.000 0.927 59 T HN 0.455 nan 8.240 nan 0.000 0.448 60 I N 0.175 120.815 120.570 0.117 0.000 2.740 60 I HA 0.895 5.064 4.170 -0.002 0.000 0.303 60 I C -1.066 175.179 176.117 0.213 0.000 1.044 60 I CA -1.339 60.069 61.300 0.180 0.000 1.064 60 I CB 2.013 40.139 38.000 0.209 0.000 1.249 60 I HN 0.186 nan 8.210 nan 0.000 0.433 61 V N 5.006 125.055 119.914 0.225 0.000 2.444 61 V HA 0.558 4.677 4.120 -0.002 0.000 0.294 61 V C -0.980 175.243 176.094 0.215 0.000 1.022 61 V CA -0.366 62.023 62.300 0.149 0.000 0.850 61 V CB 1.240 33.158 31.823 0.159 0.000 0.992 61 V HN 0.810 nan 8.190 nan 0.000 0.426 62 Y N 2.036 122.383 120.300 0.080 0.000 2.625 62 Y HA 0.670 5.219 4.550 -0.001 0.000 0.338 62 Y C -0.729 175.205 175.900 0.057 0.000 1.123 62 Y CA -1.672 56.465 58.100 0.061 0.000 1.046 62 Y CB 1.626 40.129 38.460 0.071 0.000 1.299 62 Y HN 0.506 nan 8.280 nan 0.000 0.464 63 N N 0.716 119.533 118.700 0.195 0.000 2.462 63 N HA 0.156 4.895 4.740 -0.002 0.000 0.242 63 N C 0.091 175.700 175.510 0.165 0.000 1.010 63 N CA -0.498 52.578 53.050 0.043 0.000 0.939 63 N CB 0.217 38.697 38.487 -0.012 0.000 1.127 63 N HN 0.850 nan 8.380 nan 0.000 0.509 64 H N 0.771 119.985 119.070 0.240 0.000 2.561 64 H HA 0.121 4.676 4.556 -0.002 0.000 0.278 64 H C 0.050 175.478 175.328 0.167 0.000 1.014 64 H CA 0.630 56.847 56.048 0.283 0.000 1.211 64 H CB 0.247 30.168 29.762 0.264 0.000 1.365 64 H HN 0.474 nan 8.280 nan 0.000 0.594 65 D N 0.503 120.890 120.400 -0.022 0.000 2.348 65 D HA -0.060 4.578 4.640 -0.002 0.000 0.211 65 D C 0.289 176.614 176.300 0.041 0.000 0.998 65 D CA 0.327 54.355 54.000 0.047 0.000 0.873 65 D CB 0.054 40.867 40.800 0.022 0.000 0.925 65 D HN 0.703 nan 8.370 nan 0.000 0.524 66 E N 0.922 121.145 120.200 0.037 0.000 2.070 66 E HA 0.349 4.698 4.350 -0.002 0.000 0.282 66 E C 1.009 177.634 176.600 0.041 0.000 1.104 66 E CA -0.094 56.322 56.400 0.025 0.000 0.876 66 E CB 0.206 29.917 29.700 0.018 0.000 1.055 66 E HN 0.147 nan 8.360 nan 0.000 0.401 67 G N 4.949 113.766 108.800 0.029 0.000 2.594 67 G HA2 -0.360 3.599 3.960 -0.002 0.000 0.297 67 G HA3 -0.360 3.599 3.960 -0.002 0.000 0.297 67 G C 0.247 175.170 174.900 0.039 0.000 1.273 67 G CA 0.323 45.439 45.100 0.027 0.000 0.974 67 G HN 0.682 nan 8.290 nan 0.000 0.552 68 D N -0.138 120.279 120.400 0.027 0.000 2.894 68 D HA 0.400 5.038 4.640 -0.002 0.000 0.273 68 D C 1.802 178.109 176.300 0.012 0.000 1.328 68 D CA 0.480 54.496 54.000 0.026 0.000 0.845 68 D CB 0.408 41.217 40.800 0.014 0.000 1.072 68 D HN 0.423 nan 8.370 nan 0.000 0.484 69 V N 0.074 119.998 119.914 0.017 0.000 2.469 69 V HA -0.219 3.900 4.120 -0.002 0.000 0.251 69 V C 1.911 177.951 176.094 -0.090 0.000 1.064 69 V CA 1.666 63.946 62.300 -0.035 0.000 1.066 69 V CB 0.012 31.824 31.823 -0.017 0.000 0.667 69 V HN 0.211 nan 8.190 nan 0.000 0.461 70 V N 0.102 120.006 119.914 -0.016 0.000 2.307 70 V HA -0.191 3.928 4.120 -0.002 0.000 0.245 70 V C 2.579 178.659 176.094 -0.022 0.000 1.045 70 V CA 2.329 64.619 62.300 -0.017 0.000 1.024 70 V CB -0.835 31.027 31.823 0.064 0.000 0.651 70 V HN 0.520 nan 8.190 nan 0.000 0.449 71 K N 0.556 120.951 120.400 -0.009 0.000 2.148 71 K HA -0.089 4.229 4.320 -0.002 0.000 0.204 71 K C 2.126 178.717 176.600 -0.015 0.000 1.050 71 K CA 1.525 57.805 56.287 -0.012 0.000 0.942 71 K CB -0.245 32.250 32.500 -0.008 0.000 0.724 71 K HN 0.419 nan 8.250 nan 0.000 0.446 72 A N 1.477 124.284 122.820 -0.021 0.000 1.873 72 A HA -0.083 4.235 4.320 -0.002 0.000 0.215 72 A C 2.317 179.890 177.584 -0.018 0.000 1.186 72 A CA 0.978 53.005 52.037 -0.017 0.000 0.616 72 A CB -0.507 18.480 19.000 -0.023 0.000 0.823 72 A HN 0.271 nan 8.150 nan 0.000 0.442 73 L N -0.533 120.657 121.223 -0.055 0.000 1.994 73 L HA -0.196 4.142 4.340 -0.002 0.000 0.208 73 L C 2.619 179.495 176.870 0.010 0.000 1.071 73 L CA 1.305 56.111 54.840 -0.057 0.000 0.745 73 L CB -0.570 41.392 42.059 -0.162 0.000 0.892 73 L HN 0.377 nan 8.230 nan 0.000 0.431 74 L N -0.548 120.685 121.223 0.016 0.000 2.079 74 L HA -0.260 4.078 4.340 -0.002 0.000 0.210 74 L C 2.232 179.144 176.870 0.069 0.000 1.081 74 L CA 1.141 56.013 54.840 0.052 0.000 0.752 74 L CB -0.660 41.417 42.059 0.029 0.000 0.896 74 L HN 0.330 nan 8.230 nan 0.000 0.433 75 D N -0.155 120.268 120.400 0.038 0.000 2.117 75 D HA -0.162 4.477 4.640 -0.002 0.000 0.198 75 D C 2.041 178.391 176.300 0.084 0.000 0.982 75 D CA 0.957 54.985 54.000 0.047 0.000 0.828 75 D CB -0.089 40.719 40.800 0.012 0.000 0.967 75 D HN 0.117 nan 8.370 nan 0.000 0.464 76 L N 0.878 122.151 121.223 0.083 0.000 2.093 76 L HA -0.120 4.219 4.340 -0.002 0.000 0.208 76 L C 2.032 179.017 176.870 0.190 0.000 1.085 76 L CA 1.630 56.550 54.840 0.133 0.000 0.755 76 L CB -0.426 41.711 42.059 0.130 0.000 0.904 76 L HN -0.023 nan 8.230 nan 0.000 0.435 77 Q N -1.789 118.101 119.800 0.150 0.000 2.123 77 Q HA -0.234 4.105 4.340 -0.002 0.000 0.199 77 Q C 2.087 178.167 176.000 0.132 0.000 0.966 77 Q CA 1.495 57.388 55.803 0.149 0.000 0.845 77 Q CB -0.176 28.631 28.738 0.115 0.000 0.907 77 Q HN 0.617 nan 8.270 nan 0.000 0.439 78 H N 0.773 119.863 119.070 0.033 0.000 2.389 78 H HA -0.099 4.456 4.556 -0.003 0.000 0.299 78 H C 1.931 177.232 175.328 -0.044 0.000 1.081 78 H CA 1.666 57.715 56.048 0.002 0.000 1.345 78 H CB 0.249 30.007 29.762 -0.008 0.000 1.393 78 H HN 0.257 nan 8.280 nan 0.000 0.520 79 E N -0.493 119.690 120.200 -0.029 0.000 2.110 79 E HA -0.195 4.154 4.350 -0.002 0.000 0.193 79 E C 0.240 176.578 176.600 -0.437 0.000 0.988 79 E CA 0.998 57.239 56.400 -0.265 0.000 0.804 79 E CB 0.004 29.478 29.700 -0.377 0.000 0.745 79 E HN 0.638 nan 8.360 nan 0.000 0.458 80 Y N 0.713 121.002 120.300 -0.019 0.000 2.801 80 Y HA 0.129 4.677 4.550 -0.002 0.000 0.318 80 Y C 0.984 176.857 175.900 -0.044 0.000 1.073 80 Y CA -0.680 57.406 58.100 -0.024 0.000 1.360 80 Y CB 0.340 38.798 38.460 -0.004 0.000 1.220 80 Y HN 0.131 nan 8.280 nan 0.000 0.536 81 L N -2.779 118.433 121.223 -0.018 0.000 2.549 81 L HA -0.060 4.278 4.340 -0.002 0.000 0.230 81 L C 1.041 177.901 176.870 -0.018 0.000 1.162 81 L CA 1.328 56.139 54.840 -0.048 0.000 0.834 81 L CB -0.299 41.652 42.059 -0.180 0.000 0.947 81 L HN 0.039 nan 8.230 nan 0.000 0.452 82 D N 0.534 120.940 120.400 0.010 0.000 2.194 82 D HA -0.088 4.551 4.640 -0.002 0.000 0.204 82 D C 2.006 178.323 176.300 0.029 0.000 0.964 82 D CA 1.228 55.237 54.000 0.015 0.000 0.846 82 D CB 0.166 40.980 40.800 0.023 0.000 0.962 82 D HN 0.664 nan 8.370 nan 0.000 0.490 83 E N -0.001 120.233 120.200 0.057 0.000 2.364 83 E HA 0.011 4.360 4.350 -0.002 0.000 0.196 83 E C 0.616 177.225 176.600 0.015 0.000 0.990 83 E CA 0.055 56.475 56.400 0.033 0.000 0.886 83 E CB 0.798 30.518 29.700 0.035 0.000 0.866 83 E HN 0.183 nan 8.360 nan 0.000 0.493 84 I N 2.926 123.514 120.570 0.030 0.000 2.294 84 I HA 0.165 4.334 4.170 -0.002 0.000 0.295 84 I C 1.556 177.676 176.117 0.006 0.000 1.098 84 I CA -0.308 61.002 61.300 0.018 0.000 1.277 84 I CB 0.260 38.284 38.000 0.040 0.000 1.434 84 I HN -0.051 nan 8.210 nan 0.000 0.498 85 I N 3.126 123.692 120.570 -0.006 0.000 2.277 85 I HA -0.093 4.076 4.170 -0.002 0.000 0.243 85 I C 0.756 176.871 176.117 -0.003 0.000 1.094 85 I CA 1.133 62.428 61.300 -0.007 0.000 1.393 85 I CB 0.083 38.074 38.000 -0.016 0.000 1.078 85 I HN 0.507 nan 8.210 nan 0.000 0.417 86 S N -1.165 114.530 115.700 -0.008 0.000 2.587 86 S HA 0.485 4.954 4.470 -0.002 0.000 0.269 86 S C -1.030 173.556 174.600 -0.025 0.000 1.154 86 S CA -0.642 57.554 58.200 -0.006 0.000 0.824 86 S CB 2.286 65.481 63.200 -0.008 0.000 1.118 86 S HN 0.047 nan 8.310 nan 0.000 0.462 87 S N 1.190 116.868 115.700 -0.037 0.000 2.536 87 S HA 0.672 5.141 4.470 -0.002 0.000 0.287 87 S C -1.386 173.091 174.600 -0.204 0.000 1.101 87 S CA -0.642 57.488 58.200 -0.118 0.000 0.950 87 S CB 1.026 64.146 63.200 -0.133 0.000 1.056 87 S HN 0.518 nan 8.310 nan 0.000 0.481 88 L N 2.875 123.949 121.223 -0.248 0.000 2.322 88 L HA 0.518 4.856 4.340 -0.002 0.000 0.281 88 L C -1.079 175.590 176.870 -0.336 0.000 1.014 88 L CA -0.707 54.007 54.840 -0.209 0.000 0.815 88 L CB 1.326 43.336 42.059 -0.082 0.000 1.247 88 L HN 0.731 nan 8.230 nan 0.000 0.421 89 H N 2.008 121.107 119.070 0.049 0.000 2.541 89 H HA 0.438 4.992 4.556 -0.003 0.000 0.316 89 H C -0.728 174.623 175.328 0.037 0.000 1.043 89 H CA -0.529 55.550 56.048 0.053 0.000 1.232 89 H CB 1.551 31.346 29.762 0.056 0.000 1.406 89 H HN 0.157 nan 8.280 nan 0.000 0.469 90 V N 3.877 123.852 119.914 0.102 0.000 2.384 90 V HA 0.064 4.182 4.120 -0.002 0.000 0.287 90 V C 0.192 176.334 176.094 0.080 0.000 1.020 90 V CA -0.882 61.467 62.300 0.080 0.000 0.850 90 V CB 0.927 32.773 31.823 0.037 0.000 0.987 90 V HN 0.816 nan 8.190 nan 0.000 0.436 91 H N 5.325 124.403 119.070 0.014 0.000 2.722 91 H HA 0.324 4.879 4.556 -0.001 0.000 0.328 91 H C 0.142 175.471 175.328 0.001 0.000 1.067 91 H CA 0.269 56.320 56.048 0.005 0.000 1.447 91 H CB 1.464 31.228 29.762 0.003 0.000 1.469 91 H HN 0.680 nan 8.280 nan 0.000 0.544 92 M N 3.071 122.370 119.600 -0.501 0.000 2.751 92 M HA 0.084 4.562 4.480 -0.002 0.000 0.252 92 M C -0.126 175.910 176.300 -0.440 0.000 1.264 92 M CA 0.753 55.866 55.300 -0.311 0.000 1.237 92 M CB 0.435 32.918 32.600 -0.194 0.000 1.242 92 M HN 0.679 nan 8.290 nan 0.000 0.525 93 D N -2.127 117.869 120.400 -0.673 0.000 2.825 93 D HA 0.071 4.710 4.640 -0.002 0.000 0.327 93 D C 0.011 176.142 176.300 -0.283 0.000 1.277 93 D CA -0.679 53.115 54.000 -0.343 0.000 0.950 93 D CB 0.413 41.133 40.800 -0.134 0.000 1.438 93 D HN 0.080 nan 8.370 nan 0.000 0.526 94 E N -1.503 118.619 120.200 -0.129 0.000 2.209 94 E HA -0.264 4.084 4.350 -0.002 0.000 0.196 94 E C 0.711 177.105 176.600 -0.345 0.000 0.993 94 E CA 1.401 57.691 56.400 -0.182 0.000 0.819 94 E CB 0.065 29.536 29.700 -0.383 0.000 0.745 94 E HN 0.421 nan 8.360 nan 0.000 0.477 95 H N -1.150 117.834 119.070 -0.143 0.000 2.430 95 H HA 0.158 4.714 4.556 -0.001 0.000 0.297 95 H C 0.284 175.387 175.328 -0.375 0.000 1.016 95 H CA 0.067 55.913 56.048 -0.335 0.000 1.294 95 H CB -0.128 29.517 29.762 -0.195 0.000 1.465 95 H HN 0.008 nan 8.280 nan 0.000 0.547 96 N N 1.207 119.843 118.700 -0.106 0.000 2.470 96 N HA 0.158 4.897 4.740 -0.002 0.000 0.268 96 N C -0.480 174.909 175.510 -0.201 0.000 1.136 96 N CA 0.005 52.971 53.050 -0.141 0.000 0.961 96 N CB 1.267 39.694 38.487 -0.099 0.000 1.067 96 N HN 0.244 nan 8.380 nan 0.000 0.468 97 C N 3.707 122.841 119.300 -0.276 0.000 2.547 97 C HA 0.701 5.160 4.460 -0.002 0.000 0.313 97 C C -0.735 174.017 174.990 -0.397 0.000 1.191 97 C CA -1.027 57.793 59.018 -0.330 0.000 1.474 97 C CB -0.089 27.420 27.740 -0.386 0.000 2.081 97 C HN 0.772 nan 8.230 nan 0.000 0.476 98 L N 4.848 125.965 121.223 -0.176 0.000 2.313 98 L HA 0.669 5.007 4.340 -0.002 0.000 0.283 98 L C -0.346 176.529 176.870 0.007 0.000 1.013 98 L CA 0.078 54.876 54.840 -0.070 0.000 0.816 98 L CB 1.146 43.188 42.059 -0.029 0.000 1.236 98 L HN 0.900 nan 8.230 nan 0.000 0.419 99 E N 3.767 124.024 120.200 0.096 0.000 2.238 99 E HA 0.565 4.914 4.350 -0.002 0.000 0.267 99 E C -1.836 174.784 176.600 0.034 0.000 0.887 99 E CA -0.805 55.644 56.400 0.082 0.000 0.769 99 E CB 2.366 32.215 29.700 0.249 0.000 1.187 99 E HN 0.449 nan 8.360 nan 0.000 0.416 100 V N 5.634 125.524 119.914 -0.040 0.000 2.444 100 V HA 0.404 4.523 4.120 -0.002 0.000 0.294 100 V C -0.247 175.813 176.094 -0.056 0.000 1.022 100 V CA -0.619 61.660 62.300 -0.035 0.000 0.850 100 V CB 1.359 33.159 31.823 -0.038 0.000 0.992 100 V HN 0.620 nan 8.190 nan 0.000 0.426 101 I N 4.976 125.523 120.570 -0.039 0.000 2.339 101 I HA 0.396 4.564 4.170 -0.002 0.000 0.290 101 I C -0.263 175.824 176.117 -0.051 0.000 0.994 101 I CA -0.784 60.492 61.300 -0.041 0.000 1.191 101 I CB 1.892 39.880 38.000 -0.020 0.000 1.343 101 I HN 0.266 nan 8.210 nan 0.000 0.458 102 V N 7.480 127.365 119.914 -0.048 0.000 2.432 102 V HA 0.351 4.470 4.120 -0.002 0.000 0.271 102 V C 0.216 176.279 176.094 -0.052 0.000 1.046 102 V CA -0.346 61.921 62.300 -0.055 0.000 0.945 102 V CB 1.308 33.104 31.823 -0.045 0.000 0.992 102 V HN 0.566 nan 8.190 nan 0.000 0.471 103 V N 2.586 122.456 119.914 -0.073 0.000 3.102 103 V HA 0.837 4.956 4.120 -0.002 0.000 0.312 103 V C -0.777 175.272 176.094 -0.075 0.000 1.135 103 V CA -1.002 61.257 62.300 -0.068 0.000 1.022 103 V CB 2.247 34.021 31.823 -0.082 0.000 1.056 103 V HN 0.814 nan 8.190 nan 0.000 0.436 104 K N 0.569 120.937 120.400 -0.052 0.000 2.550 104 K HA 0.736 5.055 4.320 -0.002 0.000 0.252 104 K C -0.546 176.040 176.600 -0.022 0.000 0.943 104 K CA 0.307 56.568 56.287 -0.044 0.000 0.806 104 K CB 1.850 34.331 32.500 -0.032 0.000 1.289 104 K HN 1.806 nan 8.250 nan 0.000 0.435 105 G N 1.872 110.664 108.800 -0.014 0.000 2.324 105 G HA2 0.081 4.040 3.960 -0.002 0.000 0.293 105 G HA3 0.081 4.040 3.960 -0.002 0.000 0.293 105 G C -1.682 173.236 174.900 0.030 0.000 1.297 105 G CA -0.877 44.228 45.100 0.009 0.000 0.853 105 G HN 0.413 nan 8.290 nan 0.000 0.535 106 E N 0.455 120.679 120.200 0.040 0.000 2.415 106 E HA 0.360 4.709 4.350 -0.002 0.000 0.263 106 E C 1.569 178.225 176.600 0.093 0.000 0.995 106 E CA 0.368 56.803 56.400 0.057 0.000 0.915 106 E CB 1.325 31.051 29.700 0.044 0.000 0.951 106 E HN 0.879 nan 8.360 nan 0.000 0.449 107 A N 5.096 128.002 122.820 0.143 0.000 1.915 107 A HA -0.318 4.000 4.320 -0.002 0.000 0.220 107 A C 1.974 179.668 177.584 0.184 0.000 1.198 107 A CA 2.029 54.224 52.037 0.265 0.000 0.647 107 A CB -0.317 18.824 19.000 0.236 0.000 0.825 107 A HN 0.600 nan 8.150 nan 0.000 0.456 108 K N -0.807 119.640 120.400 0.078 0.000 2.032 108 K HA -0.177 4.141 4.320 -0.002 0.000 0.209 108 K C 2.281 178.900 176.600 0.033 0.000 1.048 108 K CA 1.794 58.102 56.287 0.035 0.000 0.927 108 K CB -0.184 32.325 32.500 0.016 0.000 0.712 108 K HN 0.470 nan 8.250 nan 0.000 0.441 109 K N 0.522 120.939 120.400 0.030 0.000 2.057 109 K HA -0.099 4.220 4.320 -0.002 0.000 0.206 109 K C 2.030 178.595 176.600 -0.057 0.000 1.050 109 K CA 0.875 57.152 56.287 -0.018 0.000 0.935 109 K CB 0.076 32.577 32.500 0.001 0.000 0.715 109 K HN 0.035 nan 8.250 nan 0.000 0.439 110 I N 1.746 122.332 120.570 0.025 0.000 2.226 110 I HA -0.270 3.899 4.170 -0.002 0.000 0.245 110 I C 1.924 178.096 176.117 0.091 0.000 1.100 110 I CA 1.527 62.846 61.300 0.032 0.000 1.374 110 I CB -0.908 37.136 38.000 0.075 0.000 1.057 110 I HN 0.159 nan 8.210 nan 0.000 0.413 111 K N 0.204 120.715 120.400 0.185 0.000 2.063 111 K HA -0.206 4.113 4.320 -0.002 0.000 0.208 111 K C 2.147 178.769 176.600 0.037 0.000 1.048 111 K CA 1.470 57.849 56.287 0.153 0.000 0.928 111 K CB -0.264 32.269 32.500 0.056 0.000 0.713 111 K HN 0.306 nan 8.250 nan 0.000 0.442 112 M N 1.209 120.794 119.600 -0.024 0.000 2.080 112 M HA -0.210 4.268 4.480 -0.002 0.000 0.260 112 M C 1.989 178.205 176.300 -0.140 0.000 1.068 112 M CA 1.819 57.075 55.300 -0.073 0.000 1.109 112 M CB -0.220 32.324 32.600 -0.094 0.000 1.342 112 M HN 0.112 nan 8.290 nan 0.000 0.405 113 I N 0.748 121.157 120.570 -0.268 0.000 2.179 113 I HA -0.254 3.915 4.170 -0.002 0.000 0.242 113 I C 2.755 178.805 176.117 -0.112 0.000 1.088 113 I CA 1.332 62.431 61.300 -0.335 0.000 1.357 113 I CB -0.845 36.903 38.000 -0.419 0.000 1.051 113 I HN 0.403 nan 8.210 nan 0.000 0.409 114 A N 0.548 123.341 122.820 -0.044 0.000 1.902 114 A HA -0.235 4.084 4.320 -0.002 0.000 0.217 114 A C 1.982 179.583 177.584 0.030 0.000 1.181 114 A CA 2.010 54.058 52.037 0.018 0.000 0.623 114 A CB -0.586 18.462 19.000 0.080 0.000 0.818 114 A HN 0.363 nan 8.150 nan 0.000 0.443 115 D N -0.051 120.363 120.400 0.024 0.000 2.097 115 D HA -0.139 4.499 4.640 -0.002 0.000 0.195 115 D C 1.951 178.263 176.300 0.020 0.000 0.989 115 D CA 1.473 55.488 54.000 0.026 0.000 0.827 115 D CB -0.271 40.539 40.800 0.017 0.000 0.966 115 D HN 0.508 nan 8.370 nan 0.000 0.456 116 K N 0.435 120.842 120.400 0.011 0.000 1.991 116 K HA -0.103 4.216 4.320 -0.002 0.000 0.212 116 K C 2.459 179.075 176.600 0.026 0.000 1.049 116 K CA 0.727 57.030 56.287 0.028 0.000 0.932 116 K CB -0.378 32.153 32.500 0.052 0.000 0.717 116 K HN 0.120 nan 8.250 nan 0.000 0.441 117 L N 1.193 122.429 121.223 0.021 0.000 1.990 117 L HA -0.247 4.091 4.340 -0.002 0.000 0.213 117 L C 2.439 179.319 176.870 0.017 0.000 1.072 117 L CA 1.385 56.235 54.840 0.016 0.000 0.755 117 L CB -0.692 41.378 42.059 0.017 0.000 0.889 117 L HN 0.210 nan 8.230 nan 0.000 0.432 118 L N -1.164 120.077 121.223 0.030 0.000 2.191 118 L HA -0.150 4.189 4.340 -0.002 0.000 0.212 118 L C 2.561 179.445 176.870 0.022 0.000 1.103 118 L CA 0.803 55.665 54.840 0.036 0.000 0.769 118 L CB -0.579 41.511 42.059 0.052 0.000 0.908 118 L HN 0.220 nan 8.230 nan 0.000 0.438 119 S N -0.202 115.509 115.700 0.020 0.000 2.453 119 S HA 0.065 4.534 4.470 -0.002 0.000 0.231 119 S C 1.047 175.651 174.600 0.008 0.000 1.005 119 S CA 0.187 58.395 58.200 0.014 0.000 0.949 119 S CB -0.173 63.038 63.200 0.017 0.000 0.774 119 S HN 0.183 nan 8.310 nan 0.000 0.510 120 L N 2.141 123.367 121.223 0.004 0.000 2.506 120 L HA 0.046 4.385 4.340 -0.002 0.000 0.281 120 L C 0.686 177.552 176.870 -0.007 0.000 1.228 120 L CA 0.128 54.965 54.840 -0.006 0.000 0.850 120 L CB 0.231 42.275 42.059 -0.025 0.000 1.110 120 L HN 0.031 nan 8.230 nan 0.000 0.496 121 K N 1.324 121.720 120.400 -0.006 0.000 2.174 121 K HA 0.369 4.688 4.320 -0.002 0.000 0.275 121 K C 0.725 177.326 176.600 0.002 0.000 1.015 121 K CA 0.619 56.904 56.287 -0.003 0.000 0.933 121 K CB 1.384 33.882 32.500 -0.003 0.000 1.025 121 K HN 0.846 nan 8.250 nan 0.000 0.463 122 G N 0.959 109.768 108.800 0.014 0.000 2.259 122 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.217 122 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.217 122 G C -0.226 174.732 174.900 0.095 0.000 1.001 122 G CA -0.244 44.885 45.100 0.049 0.000 0.627 122 G HN 0.392 nan 8.290 nan 0.000 0.501 123 V N 2.338 122.285 119.914 0.055 0.000 2.385 123 V HA 0.357 4.475 4.120 -0.002 0.000 0.269 123 V C 1.305 177.410 176.094 0.018 0.000 1.043 123 V CA 0.503 62.855 62.300 0.086 0.000 0.906 123 V CB 1.257 33.106 31.823 0.043 0.000 0.995 123 V HN 0.433 nan 8.190 nan 0.000 0.467 124 K N 3.165 123.565 120.400 0.000 0.000 2.067 124 K HA 0.184 4.502 4.320 -0.002 0.000 0.203 124 K C 0.389 176.710 176.600 -0.465 0.000 1.048 124 K CA 0.737 56.892 56.287 -0.221 0.000 0.954 124 K CB 0.154 32.546 32.500 -0.180 0.000 0.737 124 K HN 0.667 nan 8.250 nan 0.000 0.444 125 H N -1.487 117.630 119.070 0.079 0.000 2.985 125 H HA 0.518 5.073 4.556 -0.002 0.000 0.360 125 H C -0.659 174.718 175.328 0.081 0.000 1.221 125 H CA -0.875 55.215 56.048 0.070 0.000 1.121 125 H CB 2.254 32.051 29.762 0.058 0.000 1.854 125 H HN 0.244 nan 8.280 nan 0.000 0.551 126 G N 0.737 109.668 108.800 0.219 0.000 2.759 126 G HA2 0.490 4.449 3.960 -0.002 0.000 0.297 126 G HA3 0.490 4.449 3.960 -0.002 0.000 0.297 126 G C -1.479 173.500 174.900 0.132 0.000 1.434 126 G CA -0.612 44.577 45.100 0.148 0.000 0.980 126 G HN 0.350 nan 8.290 nan 0.000 0.531 127 K N 0.611 121.070 120.400 0.097 0.000 2.523 127 K HA 0.580 4.899 4.320 -0.002 0.000 0.257 127 K C -1.591 175.035 176.600 0.044 0.000 0.932 127 K CA -0.789 55.547 56.287 0.083 0.000 0.812 127 K CB 2.338 34.876 32.500 0.062 0.000 1.326 127 K HN 0.278 nan 8.250 nan 0.000 0.433 128 L N 2.337 123.585 121.223 0.041 0.000 2.346 128 L HA 0.520 4.859 4.340 -0.002 0.000 0.276 128 L C -0.819 175.981 176.870 -0.117 0.000 1.006 128 L CA -0.823 53.991 54.840 -0.044 0.000 0.817 128 L CB 1.996 44.047 42.059 -0.013 0.000 1.272 128 L HN 0.241 nan 8.230 nan 0.000 0.421 129 V N 4.200 123.997 119.914 -0.194 0.000 2.349 129 V HA 0.638 4.757 4.120 -0.002 0.000 0.284 129 V C -0.198 175.681 176.094 -0.359 0.000 1.014 129 V CA -0.349 61.824 62.300 -0.211 0.000 0.826 129 V CB 1.290 33.035 31.823 -0.131 0.000 1.009 129 V HN 0.628 nan 8.190 nan 0.000 0.431 130 M N 3.002 122.279 119.600 -0.538 0.000 2.593 130 M HA 0.659 5.138 4.480 -0.002 0.000 0.290 130 M C -0.544 175.491 176.300 -0.443 0.000 1.244 130 M CA -0.315 54.535 55.300 -0.749 0.000 0.857 130 M CB 2.326 33.832 32.600 -1.823 0.000 1.738 130 M HN 0.594 nan 8.290 nan 0.000 0.461 131 T N 0.515 114.909 114.554 -0.267 0.000 2.942 131 T HA 0.458 4.807 4.350 -0.002 0.000 0.327 131 T C -0.830 173.857 174.700 -0.021 0.000 1.360 131 T CA -0.467 61.593 62.100 -0.066 0.000 1.055 131 T CB 1.255 70.090 68.868 -0.054 0.000 1.261 131 T HN 0.816 nan 8.240 nan 0.000 0.485 132 S N 2.444 118.173 115.700 0.048 0.000 2.576 132 S HA 0.492 4.961 4.470 -0.002 0.000 0.276 132 S C 0.540 175.147 174.600 0.012 0.000 1.339 132 S CA -0.328 57.898 58.200 0.044 0.000 1.039 132 S CB 0.389 63.627 63.200 0.063 0.000 0.902 132 S HN 0.980 nan 8.310 nan 0.000 0.516 133 T N -0.044 114.513 114.554 0.006 0.000 2.909 133 T HA 0.658 5.006 4.350 -0.002 0.000 0.289 133 T C 0.819 175.521 174.700 0.004 0.000 1.005 133 T CA -0.032 62.066 62.100 -0.003 0.000 1.084 133 T CB 0.279 69.142 68.868 -0.008 0.000 0.975 133 T HN 2.136 nan 8.240 nan 0.000 0.509 134 G N 1.177 109.978 108.800 0.001 0.000 2.781 134 G HA2 0.089 4.047 3.960 -0.002 0.000 0.683 134 G HA3 0.089 4.047 3.960 -0.002 0.000 0.683 134 G C -0.123 174.780 174.900 0.005 0.000 1.390 134 G CA 0.197 45.299 45.100 0.003 0.000 0.850 134 G HN 1.013 nan 8.290 nan 0.000 0.557 135 K N -0.642 119.761 120.400 0.005 0.000 2.963 135 K HA 0.521 4.840 4.320 -0.002 0.000 0.194 135 K C 0.659 177.263 176.600 0.006 0.000 2.210 135 K CA 2.578 58.870 56.287 0.007 0.000 1.462 135 K CB -0.370 32.133 32.500 0.006 0.000 2.492 135 K HN 2.356 nan 8.250 nan 0.000 0.563 136 E N 0.000 120.203 120.200 0.004 0.000 2.725 136 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 136 E CA 0.000 nan 56.400 nan 0.000 0.976 136 E CB 0.000 nan 29.700 nan 0.000 0.812 136 E HN 0.000 nan 8.360 nan 0.000 0.440