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_C DATA FIRST_RESID 1 DATA SEQUENCE MELIRFSISI PSKLLEKFDQ IIEEIGYENR SEAIRDLIRD FIIRHEWEVG DATA SEQUENCE NEEVAGTITI VYNHDEGDVV KALLDLQHEY LDEIISSLHV HMDEHNCLEV DATA SEQUENCE IVVKGEAKKI KMIADKLLSL KGVKHGKLVM TSTGKELV 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 0.000 176.309 176.300 0.016 0.000 1.140 1 M CA 0.000 55.309 55.300 0.014 0.000 0.988 1 M CB 0.000 32.610 32.600 0.017 0.000 1.302 2 E N 1.884 122.096 120.200 0.020 0.000 3.575 2 E HA 0.254 4.594 4.350 -0.018 0.000 0.390 2 E C -2.175 174.444 176.600 0.032 0.000 1.009 2 E CA -0.261 56.152 56.400 0.023 0.000 0.750 2 E CB 0.914 30.625 29.700 0.019 0.000 1.339 2 E HN 0.680 nan 8.360 nan 0.000 0.475 3 L N 5.821 127.065 121.223 0.034 0.000 2.433 3 L HA 0.357 4.686 4.340 -0.018 0.000 0.275 3 L C 0.243 177.148 176.870 0.057 0.000 1.128 3 L CA 0.106 54.974 54.840 0.046 0.000 0.875 3 L CB 0.162 42.243 42.059 0.036 0.000 1.171 3 L HN 0.484 nan 8.230 nan 0.000 0.463 4 I N 4.468 125.091 120.570 0.088 0.000 2.392 4 I HA 0.357 4.516 4.170 -0.018 0.000 0.295 4 I C 0.335 176.558 176.117 0.177 0.000 0.985 4 I CA -0.481 60.889 61.300 0.117 0.000 1.221 4 I CB 1.636 39.706 38.000 0.118 0.000 1.366 4 I HN 0.619 nan 8.210 nan 0.000 0.467 5 R N 6.934 127.517 120.500 0.139 0.000 2.474 5 R HA 0.689 5.019 4.340 -0.018 0.000 0.295 5 R C -1.636 174.787 176.300 0.206 0.000 0.980 5 R CA -0.283 55.870 56.100 0.088 0.000 0.934 5 R CB 1.276 31.588 30.300 0.019 0.000 1.101 5 R HN 0.584 nan 8.270 nan 0.000 0.469 6 F N -0.552 119.394 119.950 -0.006 0.000 2.693 6 F HA 0.403 4.919 4.527 -0.018 0.000 0.309 6 F C -1.041 174.752 175.800 -0.012 0.000 1.129 6 F CA -1.107 56.887 58.000 -0.009 0.000 0.948 6 F CB 1.219 40.211 39.000 -0.012 0.000 1.315 6 F HN 0.417 nan 8.300 nan 0.000 0.447 7 S N 1.372 117.162 115.700 0.150 0.000 2.617 7 S HA 0.818 5.277 4.470 -0.018 0.000 0.269 7 S C -0.690 173.974 174.600 0.107 0.000 1.292 7 S CA -0.315 57.911 58.200 0.044 0.000 1.010 7 S CB 0.408 63.638 63.200 0.051 0.000 0.944 7 S HN 0.587 nan 8.310 nan 0.000 0.536 8 I N 1.512 122.090 120.570 0.013 0.000 2.827 8 I HA 0.302 4.462 4.170 -0.018 0.000 0.298 8 I C -0.935 175.179 176.117 -0.005 0.000 1.235 8 I CA -0.584 60.732 61.300 0.027 0.000 1.021 8 I CB 2.629 40.612 38.000 -0.028 0.000 1.259 8 I HN 0.446 nan 8.210 nan 0.000 0.427 9 S N 5.449 121.146 115.700 -0.005 0.000 2.596 9 S HA 0.716 5.176 4.470 -0.018 0.000 0.318 9 S C -0.646 173.934 174.600 -0.033 0.000 1.097 9 S CA -0.436 57.754 58.200 -0.016 0.000 1.080 9 S CB 1.128 64.323 63.200 -0.009 0.000 0.991 9 S HN 0.316 nan 8.310 nan 0.000 0.471 10 I N 3.232 123.778 120.570 -0.039 0.000 2.647 10 I HA 0.397 4.556 4.170 -0.018 0.000 0.295 10 I C -2.459 173.635 176.117 -0.038 0.000 1.078 10 I CA -2.536 58.731 61.300 -0.055 0.000 1.048 10 I CB 2.122 40.071 38.000 -0.084 0.000 1.239 10 I HN 0.339 nan 8.210 nan 0.000 0.421 11 P HA 0.059 nan 4.420 nan 0.000 0.268 11 P C 0.719 178.010 177.300 -0.014 0.000 1.204 11 P CA 0.100 63.186 63.100 -0.023 0.000 0.768 11 P CB 0.924 32.610 31.700 -0.024 0.000 0.842 12 S N 3.032 118.729 115.700 -0.005 0.000 2.359 12 S HA -0.245 4.215 4.470 -0.018 0.000 0.223 12 S C 1.522 176.130 174.600 0.012 0.000 1.039 12 S CA 1.802 60.005 58.200 0.004 0.000 1.042 12 S CB -0.373 62.829 63.200 0.004 0.000 0.915 12 S HN 0.344 nan 8.310 nan 0.000 0.439 13 K N 1.185 121.590 120.400 0.008 0.000 2.103 13 K HA 0.018 4.328 4.320 -0.018 0.000 0.207 13 K C 1.956 178.569 176.600 0.020 0.000 1.048 13 K CA 1.200 57.494 56.287 0.013 0.000 0.930 13 K CB -0.881 31.623 32.500 0.007 0.000 0.716 13 K HN 0.393 nan 8.250 nan 0.000 0.444 14 L N 0.154 121.383 121.223 0.010 0.000 2.109 14 L HA 0.044 4.373 4.340 -0.018 0.000 0.207 14 L C 1.874 178.771 176.870 0.045 0.000 1.086 14 L CA 1.087 55.932 54.840 0.009 0.000 0.760 14 L CB -0.353 41.686 42.059 -0.034 0.000 0.910 14 L HN 0.137 nan 8.230 nan 0.000 0.437 15 L N 0.131 121.379 121.223 0.043 0.000 2.093 15 L HA -0.069 4.261 4.340 -0.018 0.000 0.208 15 L C 2.642 179.600 176.870 0.146 0.000 1.085 15 L CA 2.312 57.216 54.840 0.107 0.000 0.755 15 L CB -1.184 40.913 42.059 0.062 0.000 0.904 15 L HN 0.427 nan 8.230 nan 0.000 0.435 16 E N -0.139 120.110 120.200 0.082 0.000 2.031 16 E HA -0.317 4.022 4.350 -0.018 0.000 0.193 16 E C 2.294 178.934 176.600 0.067 0.000 0.994 16 E CA 1.698 58.133 56.400 0.059 0.000 0.800 16 E CB -0.833 28.888 29.700 0.034 0.000 0.752 16 E HN 0.445 nan 8.360 nan 0.000 0.447 17 K N -0.680 119.766 120.400 0.078 0.000 2.147 17 K HA -0.026 4.283 4.320 -0.018 0.000 0.205 17 K C 1.759 178.433 176.600 0.122 0.000 1.049 17 K CA 1.308 57.641 56.287 0.077 0.000 0.936 17 K CB -0.606 31.936 32.500 0.070 0.000 0.722 17 K HN 0.417 nan 8.250 nan 0.000 0.446 18 F N 1.610 121.548 119.950 -0.019 0.000 2.084 18 F HA -0.165 4.351 4.527 -0.018 0.000 0.296 18 F C 1.536 177.321 175.800 -0.024 0.000 1.111 18 F CA 1.776 59.759 58.000 -0.028 0.000 1.224 18 F CB -0.459 38.515 39.000 -0.043 0.000 0.991 18 F HN 0.086 nan 8.300 nan 0.000 0.471 19 D N 0.084 120.434 120.400 -0.083 0.000 2.123 19 D HA -0.269 4.360 4.640 -0.018 0.000 0.196 19 D C 2.204 178.413 176.300 -0.151 0.000 0.992 19 D CA 1.620 55.507 54.000 -0.189 0.000 0.833 19 D CB -0.716 40.055 40.800 -0.050 0.000 0.954 19 D HN 0.515 nan 8.370 nan 0.000 0.455 20 Q N 0.279 120.037 119.800 -0.069 0.000 2.135 20 Q HA -0.145 4.185 4.340 -0.018 0.000 0.204 20 Q C 2.285 178.251 176.000 -0.056 0.000 0.981 20 Q CA 1.040 56.815 55.803 -0.046 0.000 0.856 20 Q CB -0.049 28.681 28.738 -0.013 0.000 0.902 20 Q HN 0.310 nan 8.270 nan 0.000 0.425 21 I N 1.096 121.624 120.570 -0.071 0.000 2.277 21 I HA -0.228 3.932 4.170 -0.018 0.000 0.243 21 I C 2.426 178.501 176.117 -0.069 0.000 1.094 21 I CA 0.883 62.154 61.300 -0.049 0.000 1.393 21 I CB -0.373 37.623 38.000 -0.007 0.000 1.078 21 I HN 0.354 nan 8.210 nan 0.000 0.417 22 I N -0.625 119.823 120.570 -0.203 0.000 2.567 22 I HA -0.224 3.936 4.170 -0.018 0.000 0.257 22 I C 2.362 178.473 176.117 -0.010 0.000 1.184 22 I CA 1.458 62.693 61.300 -0.109 0.000 1.451 22 I CB -0.695 37.041 38.000 -0.440 0.000 1.089 22 I HN 0.370 nan 8.210 nan 0.000 0.441 23 E N 2.425 122.582 120.200 -0.071 0.000 2.007 23 E HA -0.337 4.002 4.350 -0.018 0.000 0.194 23 E C 2.086 178.675 176.600 -0.019 0.000 0.999 23 E CA 1.946 58.322 56.400 -0.040 0.000 0.811 23 E CB -0.244 29.427 29.700 -0.048 0.000 0.762 23 E HN 0.578 nan 8.360 nan 0.000 0.450 24 E N 0.845 121.034 120.200 -0.018 0.000 2.118 24 E HA -0.154 4.186 4.350 -0.018 0.000 0.195 24 E C 2.050 178.647 176.600 -0.006 0.000 0.992 24 E CA 1.493 57.886 56.400 -0.011 0.000 0.804 24 E CB -0.313 29.383 29.700 -0.007 0.000 0.741 24 E HN 0.501 nan 8.360 nan 0.000 0.458 25 I N -0.914 119.665 120.570 0.015 0.000 2.761 25 I HA 0.022 4.181 4.170 -0.018 0.000 0.261 25 I C 1.335 177.412 176.117 -0.066 0.000 1.198 25 I CA 0.748 62.053 61.300 0.008 0.000 1.482 25 I CB -0.165 37.901 38.000 0.109 0.000 1.100 25 I HN 0.405 nan 8.210 nan 0.000 0.445 26 G N 0.437 109.211 108.800 -0.042 0.000 2.164 26 G HA2 -0.274 3.676 3.960 -0.018 0.000 0.212 26 G HA3 -0.274 3.676 3.960 -0.018 0.000 0.212 26 G C -0.134 174.694 174.900 -0.120 0.000 1.031 26 G CA -0.625 44.427 45.100 -0.080 0.000 0.730 26 G HN 0.263 nan 8.290 nan 0.000 0.501 27 Y N 0.646 120.906 120.300 -0.066 0.000 2.319 27 Y HA 0.377 4.916 4.550 -0.018 0.000 0.328 27 Y C 1.893 177.757 175.900 -0.061 0.000 1.133 27 Y CA 0.136 58.198 58.100 -0.064 0.000 1.265 27 Y CB 0.843 39.246 38.460 -0.095 0.000 1.218 27 Y HN 0.289 nan 8.280 nan 0.000 0.508 28 E N 1.693 121.968 120.200 0.125 0.000 2.033 28 E HA -0.203 4.136 4.350 -0.018 0.000 0.199 28 E C -0.274 176.355 176.600 0.050 0.000 1.011 28 E CA 1.930 58.367 56.400 0.062 0.000 0.815 28 E CB -0.151 29.583 29.700 0.057 0.000 0.755 28 E HN 0.745 nan 8.360 nan 0.000 0.451 29 N N -2.780 115.957 118.700 0.063 0.000 3.106 29 N HA 0.294 5.023 4.740 -0.018 0.000 0.253 29 N C -0.234 175.266 175.510 -0.016 0.000 1.506 29 N CA -0.784 52.272 53.050 0.011 0.000 0.876 29 N CB 0.632 39.123 38.487 0.007 0.000 1.452 29 N HN -0.216 nan 8.380 nan 0.000 0.542 30 R N -0.241 120.244 120.500 -0.025 0.000 2.103 30 R HA -0.066 4.263 4.340 -0.018 0.000 0.242 30 R C 1.389 177.708 176.300 0.030 0.000 1.142 30 R CA 2.086 58.202 56.100 0.026 0.000 0.960 30 R CB -0.535 29.828 30.300 0.105 0.000 0.858 30 R HN 0.587 nan 8.270 nan 0.000 0.439 31 S N 0.621 116.320 115.700 -0.001 0.000 2.359 31 S HA -0.138 4.322 4.470 -0.018 0.000 0.224 31 S C 1.697 176.306 174.600 0.015 0.000 1.035 31 S CA 1.278 59.471 58.200 -0.012 0.000 1.018 31 S CB -0.114 63.071 63.200 -0.026 0.000 0.876 31 S HN 0.320 nan 8.310 nan 0.000 0.448 32 E N 1.632 121.857 120.200 0.041 0.000 2.077 32 E HA -0.072 4.267 4.350 -0.018 0.000 0.193 32 E C 2.363 178.991 176.600 0.046 0.000 0.989 32 E CA 1.118 57.581 56.400 0.105 0.000 0.800 32 E CB -0.637 29.183 29.700 0.201 0.000 0.746 32 E HN 0.498 nan 8.360 nan 0.000 0.452 33 A N 1.692 124.388 122.820 -0.207 0.000 1.845 33 A HA -0.154 4.155 4.320 -0.018 0.000 0.215 33 A C 2.391 179.861 177.584 -0.190 0.000 1.195 33 A CA 1.354 52.972 52.037 -0.698 0.000 0.616 33 A CB -0.851 17.697 19.000 -0.755 0.000 0.832 33 A HN 0.172 nan 8.150 nan 0.000 0.443 34 I N -0.881 119.688 120.570 -0.001 0.000 2.335 34 I HA -0.267 3.893 4.170 -0.018 0.000 0.251 34 I C 2.708 178.840 176.117 0.024 0.000 1.129 34 I CA 1.533 62.847 61.300 0.022 0.000 1.402 34 I CB -0.292 37.717 38.000 0.015 0.000 1.069 34 I HN 0.381 nan 8.210 nan 0.000 0.424 35 R N 0.868 121.390 120.500 0.036 0.000 2.075 35 R HA -0.180 4.150 4.340 -0.018 0.000 0.232 35 R C 1.803 178.144 176.300 0.068 0.000 1.126 35 R CA 1.720 57.858 56.100 0.063 0.000 0.963 35 R CB -0.148 30.195 30.300 0.071 0.000 0.858 35 R HN 0.354 nan 8.270 nan 0.000 0.435 36 D N 0.670 121.115 120.400 0.076 0.000 2.117 36 D HA -0.153 4.477 4.640 -0.018 0.000 0.198 36 D C 2.067 178.414 176.300 0.079 0.000 0.982 36 D CA 1.098 55.159 54.000 0.101 0.000 0.828 36 D CB -0.092 40.816 40.800 0.180 0.000 0.967 36 D HN 0.269 nan 8.370 nan 0.000 0.464 37 L N 0.794 122.048 121.223 0.052 0.000 2.012 37 L HA -0.182 4.148 4.340 -0.018 0.000 0.210 37 L C 2.669 179.581 176.870 0.070 0.000 1.073 37 L CA 0.906 55.773 54.840 0.045 0.000 0.748 37 L CB -0.437 41.619 42.059 -0.006 0.000 0.891 37 L HN 0.028 nan 8.230 nan 0.000 0.431 38 I N -0.478 120.131 120.570 0.065 0.000 2.179 38 I HA -0.318 3.841 4.170 -0.018 0.000 0.242 38 I C 2.887 179.084 176.117 0.133 0.000 1.088 38 I CA 1.304 62.671 61.300 0.111 0.000 1.357 38 I CB -0.341 37.712 38.000 0.088 0.000 1.051 38 I HN 0.264 nan 8.210 nan 0.000 0.409 39 R N 0.922 121.468 120.500 0.076 0.000 2.081 39 R HA -0.194 4.136 4.340 -0.018 0.000 0.235 39 R C 1.817 178.118 176.300 0.000 0.000 1.131 39 R CA 1.928 58.046 56.100 0.030 0.000 0.960 39 R CB -0.106 30.209 30.300 0.025 0.000 0.856 39 R HN 0.306 nan 8.270 nan 0.000 0.436 40 D N -0.177 120.247 120.400 0.040 0.000 2.144 40 D HA -0.176 4.454 4.640 -0.018 0.000 0.200 40 D C 1.527 177.851 176.300 0.040 0.000 0.978 40 D CA 0.987 54.996 54.000 0.014 0.000 0.833 40 D CB -0.330 40.508 40.800 0.064 0.000 0.961 40 D HN 0.258 nan 8.370 nan 0.000 0.470 41 F N 1.195 121.115 119.950 -0.050 0.000 2.095 41 F HA -0.186 4.332 4.527 -0.016 0.000 0.298 41 F C 2.130 177.901 175.800 -0.048 0.000 1.104 41 F CA 1.220 59.199 58.000 -0.035 0.000 1.232 41 F CB -0.021 38.960 39.000 -0.032 0.000 0.987 41 F HN -0.142 nan 8.300 nan 0.000 0.475 42 I N 0.477 120.943 120.570 -0.173 0.000 2.202 42 I HA -0.314 3.845 4.170 -0.018 0.000 0.242 42 I C 2.303 178.235 176.117 -0.308 0.000 1.091 42 I CA 1.387 62.503 61.300 -0.307 0.000 1.368 42 I CB -0.488 37.413 38.000 -0.165 0.000 1.058 42 I HN 0.157 nan 8.210 nan 0.000 0.410 43 I N 0.400 120.770 120.570 -0.334 0.000 2.335 43 I HA -0.305 3.854 4.170 -0.018 0.000 0.251 43 I C 2.624 178.272 176.117 -0.782 0.000 1.129 43 I CA 1.465 62.395 61.300 -0.615 0.000 1.402 43 I CB -0.419 37.172 38.000 -0.681 0.000 1.069 43 I HN 0.210 nan 8.210 nan 0.000 0.424 44 R N -0.871 119.384 120.500 -0.409 0.000 2.100 44 R HA -0.103 4.227 4.340 -0.018 0.000 0.220 44 R C 2.448 178.699 176.300 -0.082 0.000 1.091 44 R CA 0.623 56.632 56.100 -0.152 0.000 0.986 44 R CB -0.375 29.920 30.300 -0.008 0.000 0.888 44 R HN 0.419 nan 8.270 nan 0.000 0.444 45 H N 1.532 120.427 119.070 -0.292 0.000 2.353 45 H HA -0.075 4.471 4.556 -0.017 0.000 0.300 45 H C 1.324 176.554 175.328 -0.165 0.000 1.090 45 H CA 1.599 57.482 56.048 -0.275 0.000 1.327 45 H CB 0.391 29.854 29.762 -0.499 0.000 1.383 45 H HN 0.277 nan 8.280 nan 0.000 0.508 46 E N -0.427 119.756 120.200 -0.029 0.000 2.047 46 E HA -0.180 4.159 4.350 -0.018 0.000 0.191 46 E C 2.220 178.863 176.600 0.072 0.000 0.987 46 E CA 0.647 57.040 56.400 -0.011 0.000 0.799 46 E CB -0.154 29.481 29.700 -0.108 0.000 0.752 46 E HN 0.508 nan 8.360 nan 0.000 0.449 47 W N 1.708 122.986 121.300 -0.037 0.000 2.392 47 W HA -0.088 4.574 4.660 0.003 0.000 0.279 47 W C 1.824 178.306 176.519 -0.062 0.000 1.225 47 W CA 0.607 57.929 57.345 -0.038 0.000 1.233 47 W CB -0.579 28.864 29.460 -0.028 0.000 1.122 47 W HN 0.217 nan 8.180 nan 0.000 0.561 48 E N 0.147 120.417 120.200 0.116 0.000 2.008 48 E HA -0.183 4.157 4.350 -0.018 0.000 0.191 48 E C 2.261 178.831 176.600 -0.050 0.000 0.986 48 E CA 2.057 58.451 56.400 -0.011 0.000 0.807 48 E CB -0.560 29.061 29.700 -0.131 0.000 0.766 48 E HN 0.060 nan 8.360 nan 0.000 0.450 49 V N -0.848 118.995 119.914 -0.119 0.000 2.392 49 V HA -0.094 4.015 4.120 -0.018 0.000 0.249 49 V C 2.019 178.106 176.094 -0.010 0.000 1.059 49 V CA 2.118 64.369 62.300 -0.081 0.000 1.051 49 V CB -1.157 30.617 31.823 -0.081 0.000 0.658 49 V HN 0.292 nan 8.190 nan 0.000 0.455 50 G N -0.096 108.721 108.800 0.028 0.000 2.744 50 G HA2 -0.145 3.804 3.960 -0.018 0.000 0.211 50 G HA3 -0.145 3.804 3.960 -0.018 0.000 0.211 50 G C 0.792 175.718 174.900 0.044 0.000 1.143 50 G CA 0.404 45.534 45.100 0.051 0.000 0.788 50 G HN 0.826 nan 8.290 nan 0.000 0.534 51 N N 0.470 119.191 118.700 0.035 0.000 2.716 51 N HA -0.157 4.572 4.740 -0.018 0.000 0.250 51 N C 0.087 175.601 175.510 0.007 0.000 1.033 51 N CA 0.585 53.645 53.050 0.017 0.000 0.727 51 N CB -0.673 37.817 38.487 0.005 0.000 0.950 51 N HN 0.362 nan 8.380 nan 0.000 0.541 52 E N 0.186 120.399 120.200 0.021 0.000 2.425 52 E HA 0.001 4.340 4.350 -0.018 0.000 0.258 52 E C 0.276 176.799 176.600 -0.128 0.000 1.151 52 E CA -0.052 56.323 56.400 -0.042 0.000 0.958 52 E CB 0.324 30.000 29.700 -0.039 0.000 0.968 52 E HN 0.356 nan 8.360 nan 0.000 0.451 53 E N 1.093 121.206 120.200 -0.146 0.000 2.070 53 E HA 0.192 4.531 4.350 -0.018 0.000 0.282 53 E C -0.796 175.650 176.600 -0.258 0.000 1.104 53 E CA -0.337 55.972 56.400 -0.152 0.000 0.876 53 E CB 0.146 29.783 29.700 -0.105 0.000 1.055 53 E HN 0.338 nan 8.360 nan 0.000 0.401 54 V N 1.241 120.994 119.914 -0.267 0.000 2.919 54 V HA 1.006 5.116 4.120 -0.018 0.000 0.316 54 V C -0.191 175.775 176.094 -0.212 0.000 1.077 54 V CA -0.800 61.289 62.300 -0.351 0.000 0.977 54 V CB 1.705 33.265 31.823 -0.437 0.000 1.039 54 V HN 0.619 nan 8.190 nan 0.000 0.441 55 A N 0.744 123.443 122.820 -0.203 0.000 2.469 55 A HA 1.104 5.414 4.320 -0.018 0.000 0.299 55 A C 0.131 177.656 177.584 -0.100 0.000 1.098 55 A CA -0.111 51.855 52.037 -0.119 0.000 0.737 55 A CB 1.621 20.564 19.000 -0.095 0.000 1.312 55 A HN 2.501 nan 8.150 nan 0.000 0.414 56 G N -0.875 107.890 108.800 -0.058 0.000 2.367 56 G HA2 0.639 4.588 3.960 -0.018 0.000 0.272 56 G HA3 0.639 4.588 3.960 -0.018 0.000 0.272 56 G C -0.612 174.278 174.900 -0.016 0.000 1.271 56 G CA 0.545 45.626 45.100 -0.032 0.000 0.893 56 G HN 2.008 nan 8.290 nan 0.000 0.485 57 T N -1.916 112.637 114.554 -0.003 0.000 2.900 57 T HA 0.735 5.074 4.350 -0.018 0.000 0.303 57 T C -0.957 173.746 174.700 0.005 0.000 1.142 57 T CA -0.640 61.462 62.100 0.003 0.000 1.007 57 T CB 1.930 70.806 68.868 0.013 0.000 1.156 57 T HN 0.795 nan 8.240 nan 0.000 0.490 58 I N 2.187 122.758 120.570 0.002 0.000 2.411 58 I HA 0.339 4.498 4.170 -0.018 0.000 0.284 58 I C -0.094 176.031 176.117 0.014 0.000 1.012 58 I CA -0.667 60.633 61.300 -0.000 0.000 1.119 58 I CB 1.909 39.899 38.000 -0.017 0.000 1.261 58 I HN 0.678 nan 8.210 nan 0.000 0.448 59 T N 7.197 121.763 114.554 0.020 0.000 2.837 59 T HA 0.645 4.985 4.350 -0.018 0.000 0.285 59 T C -0.146 174.582 174.700 0.046 0.000 0.984 59 T CA -0.174 61.948 62.100 0.038 0.000 1.049 59 T CB 1.140 70.037 68.868 0.049 0.000 0.947 59 T HN 0.295 nan 8.240 nan 0.000 0.472 60 I N 2.845 123.464 120.570 0.082 0.000 2.512 60 I HA 0.381 4.540 4.170 -0.018 0.000 0.287 60 I C -0.903 175.327 176.117 0.188 0.000 1.069 60 I CA -0.961 60.415 61.300 0.128 0.000 1.056 60 I CB 2.199 40.277 38.000 0.130 0.000 1.229 60 I HN 0.272 nan 8.210 nan 0.000 0.429 61 V N 7.398 127.421 119.914 0.183 0.000 2.357 61 V HA 0.483 4.593 4.120 -0.018 0.000 0.284 61 V C -0.925 175.287 176.094 0.197 0.000 1.018 61 V CA -0.515 61.859 62.300 0.124 0.000 0.841 61 V CB 1.202 33.087 31.823 0.103 0.000 0.991 61 V HN 0.640 nan 8.190 nan 0.000 0.437 62 Y N 2.573 122.909 120.300 0.059 0.000 2.644 62 Y HA 0.579 5.118 4.550 -0.018 0.000 0.338 62 Y C -0.360 175.598 175.900 0.098 0.000 1.119 62 Y CA -1.494 56.650 58.100 0.072 0.000 1.060 62 Y CB 1.377 39.877 38.460 0.066 0.000 1.294 62 Y HN 0.450 nan 8.280 nan 0.000 0.472 63 N N 1.359 120.199 118.700 0.233 0.000 2.442 63 N HA -0.031 4.699 4.740 -0.018 0.000 0.265 63 N C 0.675 176.346 175.510 0.267 0.000 1.138 63 N CA 0.462 53.619 53.050 0.178 0.000 0.956 63 N CB 0.442 39.024 38.487 0.158 0.000 1.067 63 N HN 1.070 nan 8.380 nan 0.000 0.474 64 H N 3.766 122.894 119.070 0.097 0.000 2.319 64 H HA -0.119 4.426 4.556 -0.018 0.000 0.297 64 H C 0.674 176.129 175.328 0.213 0.000 1.097 64 H CA 2.123 58.275 56.048 0.172 0.000 1.285 64 H CB 0.394 30.233 29.762 0.129 0.000 1.368 64 H HN 0.634 nan 8.280 nan 0.000 0.495 65 D N -0.406 120.066 120.400 0.121 0.000 2.224 65 D HA -0.083 4.546 4.640 -0.018 0.000 0.205 65 D C 1.741 178.064 176.300 0.039 0.000 0.965 65 D CA 1.007 55.032 54.000 0.041 0.000 0.852 65 D CB 0.125 40.996 40.800 0.119 0.000 0.947 65 D HN 0.650 nan 8.370 nan 0.000 0.494 66 E N 0.332 120.586 120.200 0.089 0.000 2.099 66 E HA 0.104 4.443 4.350 -0.018 0.000 0.191 66 E C 1.246 177.886 176.600 0.066 0.000 0.962 66 E CA 0.039 56.484 56.400 0.075 0.000 0.826 66 E CB 0.215 29.968 29.700 0.088 0.000 0.788 66 E HN 0.011 nan 8.360 nan 0.000 0.461 67 G N 0.714 109.595 108.800 0.135 0.000 2.444 67 G HA2 0.118 4.067 3.960 -0.018 0.000 0.268 67 G HA3 0.118 4.067 3.960 -0.018 0.000 0.268 67 G C -0.440 174.415 174.900 -0.075 0.000 1.203 67 G CA -0.325 44.782 45.100 0.012 0.000 0.835 67 G HN 0.017 nan 8.290 nan 0.000 0.543 68 D N 2.354 122.662 120.400 -0.153 0.000 2.980 68 D HA 0.100 4.730 4.640 -0.018 0.000 0.333 68 D C 1.762 177.942 176.300 -0.199 0.000 1.356 68 D CA -0.262 53.659 54.000 -0.130 0.000 0.847 68 D CB 1.338 42.093 40.800 -0.074 0.000 1.122 68 D HN 0.132 nan 8.370 nan 0.000 0.475 69 V N -0.026 119.649 119.914 -0.398 0.000 2.343 69 V HA -0.223 3.886 4.120 -0.018 0.000 0.247 69 V C 2.547 178.518 176.094 -0.206 0.000 1.051 69 V CA 1.239 63.297 62.300 -0.403 0.000 1.036 69 V CB -0.154 31.173 31.823 -0.827 0.000 0.654 69 V HN 0.208 nan 8.190 nan 0.000 0.451 70 V N -0.078 119.738 119.914 -0.163 0.000 2.295 70 V HA -0.285 3.824 4.120 -0.018 0.000 0.246 70 V C 2.486 178.537 176.094 -0.071 0.000 1.049 70 V CA 2.326 64.567 62.300 -0.098 0.000 1.024 70 V CB -0.704 31.032 31.823 -0.145 0.000 0.648 70 V HN 0.489 nan 8.190 nan 0.000 0.447 71 K N 0.958 121.316 120.400 -0.070 0.000 2.032 71 K HA -0.136 4.174 4.320 -0.018 0.000 0.209 71 K C 2.121 178.699 176.600 -0.036 0.000 1.048 71 K CA 1.830 58.090 56.287 -0.045 0.000 0.927 71 K CB -0.918 31.557 32.500 -0.041 0.000 0.712 71 K HN 0.386 nan 8.250 nan 0.000 0.441 72 A N 0.697 123.486 122.820 -0.053 0.000 1.892 72 A HA -0.196 4.113 4.320 -0.018 0.000 0.218 72 A C 2.170 179.744 177.584 -0.017 0.000 1.188 72 A CA 1.951 53.966 52.037 -0.038 0.000 0.631 72 A CB -0.916 18.046 19.000 -0.064 0.000 0.822 72 A HN 0.387 nan 8.150 nan 0.000 0.447 73 L N -0.245 120.962 121.223 -0.026 0.000 2.017 73 L HA -0.122 4.208 4.340 -0.018 0.000 0.208 73 L C 2.299 179.182 176.870 0.021 0.000 1.073 73 L CA 1.781 56.619 54.840 -0.003 0.000 0.745 73 L CB -0.474 41.582 42.059 -0.004 0.000 0.894 73 L HN 0.421 nan 8.230 nan 0.000 0.432 74 L N -0.630 120.599 121.223 0.010 0.000 2.191 74 L HA -0.207 4.123 4.340 -0.018 0.000 0.212 74 L C 2.133 179.028 176.870 0.041 0.000 1.103 74 L CA 1.069 55.921 54.840 0.021 0.000 0.769 74 L CB -0.841 41.218 42.059 0.001 0.000 0.908 74 L HN 0.327 nan 8.230 nan 0.000 0.438 75 D N 0.172 120.595 120.400 0.040 0.000 2.091 75 D HA -0.121 4.508 4.640 -0.018 0.000 0.199 75 D C 2.407 178.775 176.300 0.113 0.000 0.980 75 D CA 1.078 55.114 54.000 0.060 0.000 0.831 75 D CB -0.241 40.584 40.800 0.043 0.000 0.987 75 D HN 0.219 nan 8.370 nan 0.000 0.460 76 L N 0.679 121.973 121.223 0.119 0.000 2.127 76 L HA -0.184 4.146 4.340 -0.018 0.000 0.211 76 L C 2.424 179.423 176.870 0.215 0.000 1.089 76 L CA 1.005 55.968 54.840 0.205 0.000 0.757 76 L CB -0.447 41.700 42.059 0.147 0.000 0.899 76 L HN 0.065 nan 8.230 nan 0.000 0.434 77 Q N -1.004 118.881 119.800 0.141 0.000 2.308 77 Q HA -0.278 4.052 4.340 -0.018 0.000 0.209 77 Q C 1.927 178.015 176.000 0.147 0.000 0.985 77 Q CA 1.581 57.460 55.803 0.126 0.000 0.881 77 Q CB -0.107 28.685 28.738 0.090 0.000 0.917 77 Q HN 0.541 nan 8.270 nan 0.000 0.443 78 H N 0.325 119.420 119.070 0.042 0.000 2.399 78 H HA 0.005 4.552 4.556 -0.015 0.000 0.300 78 H C 1.526 176.838 175.328 -0.027 0.000 1.048 78 H CA 1.381 57.433 56.048 0.008 0.000 1.370 78 H CB 0.417 30.177 29.762 -0.003 0.000 1.428 78 H HN 0.234 nan 8.280 nan 0.000 0.534 79 E N -0.330 119.828 120.200 -0.070 0.000 2.006 79 E HA -0.181 4.159 4.350 -0.018 0.000 0.192 79 E C 0.448 176.805 176.600 -0.405 0.000 0.993 79 E CA 1.109 57.320 56.400 -0.315 0.000 0.808 79 E CB -0.197 29.264 29.700 -0.399 0.000 0.764 79 E HN 0.537 nan 8.360 nan 0.000 0.449 80 Y N 1.261 121.531 120.300 -0.050 0.000 2.775 80 Y HA 0.115 4.651 4.550 -0.022 0.000 0.349 80 Y C 1.306 177.182 175.900 -0.041 0.000 1.094 80 Y CA -0.476 57.597 58.100 -0.044 0.000 1.467 80 Y CB -0.172 38.271 38.460 -0.027 0.000 1.272 80 Y HN 0.057 nan 8.280 nan 0.000 0.515 81 L N 0.615 121.847 121.223 0.014 0.000 2.089 81 L HA -0.290 4.039 4.340 -0.018 0.000 0.213 81 L C 1.118 178.000 176.870 0.020 0.000 1.079 81 L CA 2.113 56.958 54.840 0.009 0.000 0.758 81 L CB -0.321 41.705 42.059 -0.055 0.000 0.891 81 L HN 0.287 nan 8.230 nan 0.000 0.433 82 D N -1.441 118.965 120.400 0.011 0.000 2.194 82 D HA -0.118 4.511 4.640 -0.018 0.000 0.204 82 D C 1.967 178.283 176.300 0.028 0.000 0.964 82 D CA 1.024 55.031 54.000 0.011 0.000 0.846 82 D CB 0.009 40.806 40.800 -0.004 0.000 0.962 82 D HN 0.383 nan 8.370 nan 0.000 0.490 83 E N 0.486 120.723 120.200 0.063 0.000 2.046 83 E HA 0.065 4.405 4.350 -0.018 0.000 0.190 83 E C 0.516 177.134 176.600 0.030 0.000 0.982 83 E CA 0.394 56.826 56.400 0.054 0.000 0.800 83 E CB 0.023 29.781 29.700 0.097 0.000 0.756 83 E HN 0.291 nan 8.360 nan 0.000 0.449 84 I N 2.136 122.735 120.570 0.048 0.000 2.406 84 I HA 0.005 4.164 4.170 -0.018 0.000 0.293 84 I C 0.860 176.992 176.117 0.025 0.000 1.101 84 I CA 0.097 61.414 61.300 0.029 0.000 1.334 84 I CB 0.397 38.423 38.000 0.043 0.000 1.421 84 I HN 0.094 nan 8.210 nan 0.000 0.513 85 I N 3.353 123.931 120.570 0.014 0.000 2.339 85 I HA -0.017 4.142 4.170 -0.018 0.000 0.245 85 I C 0.800 176.927 176.117 0.016 0.000 1.096 85 I CA 0.978 62.285 61.300 0.012 0.000 1.408 85 I CB 0.043 38.045 38.000 0.004 0.000 1.092 85 I HN 0.445 nan 8.210 nan 0.000 0.423 86 S N -0.600 115.110 115.700 0.017 0.000 2.533 86 S HA 0.400 4.860 4.470 -0.018 0.000 0.271 86 S C -0.885 173.730 174.600 0.026 0.000 1.143 86 S CA -0.539 57.674 58.200 0.022 0.000 0.891 86 S CB 2.233 65.444 63.200 0.019 0.000 1.105 86 S HN 0.150 nan 8.310 nan 0.000 0.468 87 S N 2.133 117.854 115.700 0.034 0.000 2.502 87 S HA 0.812 5.272 4.470 -0.018 0.000 0.304 87 S C -1.463 173.172 174.600 0.058 0.000 1.097 87 S CA -0.569 57.659 58.200 0.046 0.000 1.045 87 S CB 0.882 64.110 63.200 0.048 0.000 1.019 87 S HN 0.587 nan 8.310 nan 0.000 0.481 88 L N 5.201 126.465 121.223 0.069 0.000 2.385 88 L HA 0.609 4.938 4.340 -0.018 0.000 0.273 88 L C -1.020 175.918 176.870 0.112 0.000 0.990 88 L CA -0.238 54.646 54.840 0.074 0.000 0.821 88 L CB 1.910 43.994 42.059 0.042 0.000 1.279 88 L HN 0.916 nan 8.230 nan 0.000 0.412 89 H N 4.314 123.388 119.070 0.007 0.000 2.538 89 H HA 0.761 5.306 4.556 -0.018 0.000 0.353 89 H C -1.810 173.483 175.328 -0.058 0.000 1.109 89 H CA -0.600 55.437 56.048 -0.018 0.000 1.192 89 H CB 2.196 31.948 29.762 -0.015 0.000 1.555 89 H HN 0.501 nan 8.280 nan 0.000 0.518 90 V N 5.373 124.942 119.914 -0.574 0.000 2.623 90 V HA 0.119 4.228 4.120 -0.018 0.000 0.304 90 V C -0.456 175.330 176.094 -0.512 0.000 1.054 90 V CA -0.832 61.253 62.300 -0.359 0.000 0.882 90 V CB 1.839 33.555 31.823 -0.178 0.000 1.002 90 V HN 0.784 nan 8.190 nan 0.000 0.424 91 H N 6.175 125.154 119.070 -0.153 0.000 2.872 91 H HA 0.318 4.864 4.556 -0.017 0.000 0.273 91 H C 0.748 176.003 175.328 -0.122 0.000 1.205 91 H CA -0.314 55.655 56.048 -0.132 0.000 1.342 91 H CB 1.213 30.936 29.762 -0.066 0.000 1.469 91 H HN 0.557 nan 8.280 nan 0.000 0.487 92 M N 1.444 121.001 119.600 -0.070 0.000 2.066 92 M HA -0.107 4.362 4.480 -0.018 0.000 0.259 92 M C 0.544 176.820 176.300 -0.039 0.000 1.074 92 M CA 1.726 56.993 55.300 -0.056 0.000 1.114 92 M CB -0.329 32.227 32.600 -0.073 0.000 1.306 92 M HN 0.556 nan 8.290 nan 0.000 0.411 93 D N -2.076 118.294 120.400 -0.050 0.000 2.867 93 D HA 0.122 4.752 4.640 -0.018 0.000 0.308 93 D C 0.443 176.668 176.300 -0.125 0.000 1.202 93 D CA -0.346 53.612 54.000 -0.071 0.000 1.035 93 D CB 0.201 40.970 40.800 -0.052 0.000 1.427 93 D HN 0.257 nan 8.370 nan 0.000 0.570 94 E N -1.010 119.061 120.200 -0.214 0.000 2.267 94 E HA -0.267 4.072 4.350 -0.018 0.000 0.197 94 E C 0.746 177.089 176.600 -0.429 0.000 0.998 94 E CA 1.277 57.459 56.400 -0.364 0.000 0.830 94 E CB -0.286 29.128 29.700 -0.477 0.000 0.751 94 E HN 0.445 nan 8.360 nan 0.000 0.491 95 H N -0.151 118.910 119.070 -0.015 0.000 2.426 95 H HA 0.228 4.774 4.556 -0.018 0.000 0.286 95 H C 0.295 175.619 175.328 -0.006 0.000 0.990 95 H CA -0.031 56.027 56.048 0.017 0.000 1.237 95 H CB 0.136 29.907 29.762 0.016 0.000 1.466 95 H HN 0.053 nan 8.280 nan 0.000 0.525 96 N N 1.430 120.168 118.700 0.063 0.000 2.488 96 N HA 0.147 4.876 4.740 -0.018 0.000 0.274 96 N C -0.462 174.942 175.510 -0.177 0.000 1.111 96 N CA 0.171 53.188 53.050 -0.056 0.000 0.974 96 N CB 1.494 39.960 38.487 -0.035 0.000 1.089 96 N HN 0.108 nan 8.380 nan 0.000 0.465 97 C N 1.895 120.950 119.300 -0.409 0.000 2.561 97 C HA 0.594 5.043 4.460 -0.018 0.000 0.319 97 C C 0.121 174.786 174.990 -0.542 0.000 1.198 97 C CA -0.840 57.811 59.018 -0.612 0.000 1.665 97 C CB 1.235 28.416 27.740 -0.932 0.000 2.258 97 C HN 0.646 nan 8.230 nan 0.000 0.493 98 L N 2.496 123.444 121.223 -0.460 0.000 2.376 98 L HA 0.642 4.972 4.340 -0.018 0.000 0.275 98 L C -0.787 175.975 176.870 -0.181 0.000 0.987 98 L CA 0.068 54.780 54.840 -0.214 0.000 0.828 98 L CB 1.255 43.224 42.059 -0.150 0.000 1.249 98 L HN 0.749 nan 8.230 nan 0.000 0.409 99 E N 3.997 124.236 120.200 0.066 0.000 2.165 99 E HA 0.496 4.835 4.350 -0.018 0.000 0.266 99 E C -1.813 174.839 176.600 0.087 0.000 0.889 99 E CA -0.447 56.039 56.400 0.143 0.000 0.756 99 E CB 2.032 31.907 29.700 0.291 0.000 1.131 99 E HN 0.352 nan 8.360 nan 0.000 0.411 100 V N 6.923 126.874 119.914 0.061 0.000 2.487 100 V HA 0.645 4.754 4.120 -0.018 0.000 0.298 100 V C -0.811 175.307 176.094 0.040 0.000 1.028 100 V CA -0.692 61.633 62.300 0.042 0.000 0.860 100 V CB 1.097 32.937 31.823 0.028 0.000 0.991 100 V HN 0.736 nan 8.190 nan 0.000 0.427 101 I N 4.913 125.499 120.570 0.027 0.000 2.509 101 I HA 0.737 4.896 4.170 -0.018 0.000 0.293 101 I C -1.095 175.027 176.117 0.008 0.000 1.020 101 I CA -0.879 60.432 61.300 0.019 0.000 1.088 101 I CB 2.222 40.229 38.000 0.011 0.000 1.267 101 I HN 0.319 nan 8.210 nan 0.000 0.430 102 V N 6.651 126.569 119.914 0.007 0.000 2.383 102 V HA 0.426 4.536 4.120 -0.018 0.000 0.275 102 V C 0.284 176.373 176.094 -0.007 0.000 1.036 102 V CA -0.369 61.931 62.300 -0.000 0.000 0.889 102 V CB 1.283 33.108 31.823 0.003 0.000 0.985 102 V HN 0.640 nan 8.190 nan 0.000 0.459 103 V N 2.734 122.637 119.914 -0.019 0.000 2.769 103 V HA 0.799 4.908 4.120 -0.018 0.000 0.312 103 V C -0.648 175.425 176.094 -0.036 0.000 1.061 103 V CA -1.016 61.268 62.300 -0.026 0.000 0.931 103 V CB 1.940 33.738 31.823 -0.042 0.000 1.010 103 V HN 0.810 nan 8.190 nan 0.000 0.433 104 K N 1.430 121.810 120.400 -0.032 0.000 2.553 104 K HA 0.766 5.076 4.320 -0.018 0.000 0.250 104 K C -0.316 176.263 176.600 -0.036 0.000 0.953 104 K CA 0.312 56.572 56.287 -0.044 0.000 0.800 104 K CB 1.878 34.357 32.500 -0.035 0.000 1.243 104 K HN 1.569 nan 8.250 nan 0.000 0.435 105 G N 1.927 110.695 108.800 -0.053 0.000 2.344 105 G HA2 0.025 3.975 3.960 -0.018 0.000 0.282 105 G HA3 0.025 3.975 3.960 -0.018 0.000 0.282 105 G C -1.705 173.163 174.900 -0.052 0.000 1.281 105 G CA -0.842 44.236 45.100 -0.036 0.000 0.877 105 G HN 0.635 nan 8.290 nan 0.000 0.494 106 E N 0.399 120.582 120.200 -0.028 0.000 2.316 106 E HA 0.557 4.897 4.350 -0.018 0.000 0.275 106 E C 1.386 177.967 176.600 -0.031 0.000 1.029 106 E CA 0.176 56.556 56.400 -0.033 0.000 0.871 106 E CB 1.747 31.441 29.700 -0.011 0.000 1.022 106 E HN 1.047 nan 8.360 nan 0.000 0.418 107 A N 5.230 128.022 122.820 -0.046 0.000 1.929 107 A HA -0.319 3.991 4.320 -0.018 0.000 0.221 107 A C 2.106 179.685 177.584 -0.007 0.000 1.211 107 A CA 2.133 54.155 52.037 -0.025 0.000 0.657 107 A CB -0.630 18.379 19.000 0.015 0.000 0.827 107 A HN 0.787 nan 8.150 nan 0.000 0.462 108 K N -0.486 119.914 120.400 -0.001 0.000 2.063 108 K HA -0.184 4.126 4.320 -0.018 0.000 0.208 108 K C 2.133 178.739 176.600 0.010 0.000 1.048 108 K CA 1.894 58.182 56.287 0.002 0.000 0.928 108 K CB -0.204 32.299 32.500 0.006 0.000 0.713 108 K HN 0.564 nan 8.250 nan 0.000 0.442 109 K N 0.281 120.699 120.400 0.029 0.000 2.031 109 K HA -0.048 4.261 4.320 -0.018 0.000 0.205 109 K C 2.205 178.768 176.600 -0.062 0.000 1.049 109 K CA 1.126 57.453 56.287 0.068 0.000 0.939 109 K CB -0.114 32.483 32.500 0.162 0.000 0.717 109 K HN 0.128 nan 8.250 nan 0.000 0.438 110 I N 1.583 122.117 120.570 -0.060 0.000 2.264 110 I HA -0.292 3.868 4.170 -0.018 0.000 0.248 110 I C 2.574 178.628 176.117 -0.104 0.000 1.111 110 I CA 1.199 62.437 61.300 -0.103 0.000 1.382 110 I CB -0.191 37.767 38.000 -0.069 0.000 1.060 110 I HN 0.178 nan 8.210 nan 0.000 0.418 111 K N 0.746 121.109 120.400 -0.062 0.000 2.148 111 K HA -0.208 4.101 4.320 -0.018 0.000 0.204 111 K C 2.187 178.745 176.600 -0.070 0.000 1.050 111 K CA 1.258 57.518 56.287 -0.045 0.000 0.942 111 K CB 0.012 32.502 32.500 -0.017 0.000 0.724 111 K HN 0.079 nan 8.250 nan 0.000 0.446 112 M N 1.330 120.875 119.600 -0.092 0.000 2.117 112 M HA -0.080 4.389 4.480 -0.018 0.000 0.262 112 M C 1.682 177.863 176.300 -0.199 0.000 1.065 112 M CA 1.436 56.675 55.300 -0.103 0.000 1.114 112 M CB -0.080 32.488 32.600 -0.053 0.000 1.361 112 M HN 0.158 nan 8.290 nan 0.000 0.408 113 I N -0.489 119.878 120.570 -0.340 0.000 2.179 113 I HA -0.291 3.868 4.170 -0.018 0.000 0.242 113 I C 2.408 178.416 176.117 -0.181 0.000 1.088 113 I CA 1.182 62.262 61.300 -0.367 0.000 1.357 113 I CB -0.897 36.857 38.000 -0.410 0.000 1.051 113 I HN 0.371 nan 8.210 nan 0.000 0.409 114 A N 0.858 123.601 122.820 -0.129 0.000 1.851 114 A HA -0.276 4.033 4.320 -0.018 0.000 0.216 114 A C 2.013 179.560 177.584 -0.061 0.000 1.195 114 A CA 2.227 54.218 52.037 -0.076 0.000 0.622 114 A CB -0.841 18.130 19.000 -0.049 0.000 0.831 114 A HN 0.359 nan 8.150 nan 0.000 0.444 115 D N -0.237 120.131 120.400 -0.054 0.000 2.154 115 D HA -0.198 4.432 4.640 -0.018 0.000 0.190 115 D C 1.932 178.210 176.300 -0.036 0.000 1.003 115 D CA 1.788 55.767 54.000 -0.035 0.000 0.849 115 D CB -0.297 40.487 40.800 -0.026 0.000 0.942 115 D HN 0.528 nan 8.370 nan 0.000 0.446 116 K N 0.164 120.534 120.400 -0.050 0.000 1.978 116 K HA -0.093 4.217 4.320 -0.018 0.000 0.214 116 K C 2.472 179.046 176.600 -0.044 0.000 1.049 116 K CA 0.748 57.011 56.287 -0.040 0.000 0.939 116 K CB -0.450 32.023 32.500 -0.044 0.000 0.721 116 K HN 0.124 nan 8.250 nan 0.000 0.441 117 L N 1.112 122.300 121.223 -0.057 0.000 2.081 117 L HA -0.226 4.104 4.340 -0.018 0.000 0.212 117 L C 2.302 179.143 176.870 -0.047 0.000 1.080 117 L CA 1.133 55.938 54.840 -0.058 0.000 0.754 117 L CB -0.468 41.556 42.059 -0.058 0.000 0.893 117 L HN 0.216 nan 8.230 nan 0.000 0.433 118 L N -1.527 119.674 121.223 -0.037 0.000 2.395 118 L HA -0.059 4.271 4.340 -0.018 0.000 0.218 118 L C 2.393 179.252 176.870 -0.018 0.000 1.130 118 L CA 0.389 55.213 54.840 -0.026 0.000 0.826 118 L CB -0.221 41.821 42.059 -0.029 0.000 0.941 118 L HN 0.128 nan 8.230 nan 0.000 0.451 119 S N -0.406 115.282 115.700 -0.021 0.000 2.470 119 S HA 0.087 4.546 4.470 -0.018 0.000 0.225 119 S C 0.740 175.331 174.600 -0.015 0.000 1.006 119 S CA -0.139 58.053 58.200 -0.013 0.000 0.934 119 S CB -0.050 63.144 63.200 -0.011 0.000 0.778 119 S HN 0.030 nan 8.310 nan 0.000 0.517 120 L N 2.986 124.192 121.223 -0.029 0.000 2.554 120 L HA -0.003 4.326 4.340 -0.018 0.000 0.293 120 L C 0.621 177.479 176.870 -0.021 0.000 1.252 120 L CA 0.472 55.289 54.840 -0.038 0.000 0.862 120 L CB -0.165 41.847 42.059 -0.078 0.000 1.113 120 L HN 0.260 nan 8.230 nan 0.000 0.510 121 K N 1.162 121.553 120.400 -0.015 0.000 2.218 121 K HA 0.586 4.896 4.320 -0.018 0.000 0.276 121 K C 0.788 177.401 176.600 0.021 0.000 1.022 121 K CA 0.045 56.336 56.287 0.007 0.000 0.946 121 K CB 0.745 33.250 32.500 0.008 0.000 1.000 121 K HN 0.704 nan 8.250 nan 0.000 0.468 122 G N 1.083 109.917 108.800 0.057 0.000 2.253 122 G HA2 -0.220 3.729 3.960 -0.018 0.000 0.209 122 G HA3 -0.220 3.729 3.960 -0.018 0.000 0.209 122 G C -0.147 174.859 174.900 0.176 0.000 0.997 122 G CA -0.168 45.003 45.100 0.118 0.000 0.640 122 G HN 0.514 nan 8.290 nan 0.000 0.496 123 V N 2.467 122.456 119.914 0.125 0.000 2.529 123 V HA 0.241 4.350 4.120 -0.018 0.000 0.292 123 V C 1.457 177.629 176.094 0.131 0.000 1.028 123 V CA 1.056 63.445 62.300 0.148 0.000 1.074 123 V CB 1.355 33.223 31.823 0.075 0.000 0.958 123 V HN 0.405 nan 8.190 nan 0.000 0.481 124 K N 3.014 123.509 120.400 0.157 0.000 2.244 124 K HA 0.208 4.518 4.320 -0.018 0.000 0.200 124 K C 0.559 177.278 176.600 0.199 0.000 1.052 124 K CA 0.348 56.719 56.287 0.140 0.000 0.980 124 K CB 0.513 33.083 32.500 0.118 0.000 0.838 124 K HN 0.759 nan 8.250 nan 0.000 0.481 125 H N -1.223 117.884 119.070 0.063 0.000 3.068 125 H HA 0.400 4.946 4.556 -0.017 0.000 0.342 125 H C -1.552 173.810 175.328 0.057 0.000 1.284 125 H CA -0.310 55.769 56.048 0.050 0.000 1.181 125 H CB 2.450 32.237 29.762 0.041 0.000 1.898 125 H HN 0.260 nan 8.280 nan 0.000 0.540 126 G N 2.256 110.838 108.800 -0.364 0.000 2.519 126 G HA2 0.412 4.362 3.960 -0.018 0.000 0.292 126 G HA3 0.412 4.362 3.960 -0.018 0.000 0.292 126 G C -2.141 172.619 174.900 -0.235 0.000 1.507 126 G CA -0.718 44.275 45.100 -0.178 0.000 0.806 126 G HN 0.566 nan 8.290 nan 0.000 0.523 127 K N -0.109 120.225 120.400 -0.110 0.000 2.587 127 K HA 0.545 4.854 4.320 -0.018 0.000 0.276 127 K C -1.937 174.653 176.600 -0.017 0.000 0.956 127 K CA -0.905 55.339 56.287 -0.072 0.000 0.857 127 K CB 2.428 34.887 32.500 -0.069 0.000 1.431 127 K HN 0.660 nan 8.250 nan 0.000 0.420 128 L N 3.492 124.716 121.223 0.001 0.000 2.272 128 L HA 0.502 4.831 4.340 -0.018 0.000 0.289 128 L C -1.558 175.339 176.870 0.045 0.000 1.032 128 L CA -0.200 54.650 54.840 0.016 0.000 0.810 128 L CB 1.559 43.627 42.059 0.015 0.000 1.205 128 L HN 0.328 nan 8.230 nan 0.000 0.422 129 V N 7.460 127.401 119.914 0.045 0.000 2.350 129 V HA 0.522 4.632 4.120 -0.018 0.000 0.285 129 V C 0.133 176.262 176.094 0.060 0.000 1.014 129 V CA -0.393 61.949 62.300 0.069 0.000 0.831 129 V CB 1.160 33.018 31.823 0.059 0.000 1.000 129 V HN 0.930 nan 8.190 nan 0.000 0.433 130 M N 3.167 122.825 119.600 0.097 0.000 2.572 130 M HA 0.819 5.288 4.480 -0.018 0.000 0.299 130 M C -0.792 175.512 176.300 0.007 0.000 1.205 130 M CA -0.349 54.961 55.300 0.017 0.000 0.876 130 M CB 2.506 35.085 32.600 -0.035 0.000 1.728 130 M HN 0.435 nan 8.290 nan 0.000 0.458 131 T N -0.711 113.743 114.554 -0.167 0.000 2.916 131 T HA 0.487 4.826 4.350 -0.018 0.000 0.292 131 T C -0.052 174.328 174.700 -0.533 0.000 1.064 131 T CA -0.150 61.827 62.100 -0.206 0.000 1.011 131 T CB 2.276 71.120 68.868 -0.041 0.000 1.152 131 T HN 0.862 nan 8.240 nan 0.000 0.510 132 S N 0.214 115.600 115.700 -0.524 0.000 2.620 132 S HA 0.185 4.644 4.470 -0.018 0.000 0.234 132 S C 1.422 175.897 174.600 -0.209 0.000 1.064 132 S CA 1.075 58.959 58.200 -0.527 0.000 0.920 132 S CB -0.034 62.840 63.200 -0.543 0.000 0.826 132 S HN 0.799 nan 8.310 nan 0.000 0.557 133 T N -0.828 113.677 114.554 -0.081 0.000 3.262 133 T HA 0.437 4.777 4.350 -0.018 0.000 0.300 133 T C 0.637 175.337 174.700 0.000 0.000 0.959 133 T CA 0.951 63.032 62.100 -0.032 0.000 0.936 133 T CB -0.167 68.699 68.868 -0.003 0.000 1.169 133 T HN 0.827 nan 8.240 nan 0.000 0.532 134 G N 2.088 110.895 108.800 0.011 0.000 2.157 134 G HA2 -0.246 3.704 3.960 -0.018 0.000 0.239 134 G HA3 -0.246 3.704 3.960 -0.018 0.000 0.239 134 G C 0.717 175.653 174.900 0.060 0.000 0.982 134 G CA 0.742 45.860 45.100 0.031 0.000 0.650 134 G HN 0.607 nan 8.290 nan 0.000 0.527 135 K N -0.173 120.281 120.400 0.090 0.000 2.166 135 K HA 0.153 4.462 4.320 -0.018 0.000 0.201 135 K C 0.412 177.094 176.600 0.138 0.000 1.052 135 K CA 0.957 57.307 56.287 0.104 0.000 0.969 135 K CB 0.091 32.659 32.500 0.114 0.000 0.761 135 K HN 0.346 nan 8.250 nan 0.000 0.459 136 E N 0.436 120.768 120.200 0.219 0.000 2.312 136 E HA 0.300 4.640 4.350 -0.018 0.000 0.267 136 E C -1.536 175.246 176.600 0.303 0.000 0.894 136 E CA -0.879 55.680 56.400 0.264 0.000 0.773 136 E CB 2.173 32.082 29.700 0.349 0.000 1.241 136 E HN 0.051 nan 8.360 nan 0.000 0.432 137 L N 2.060 123.428 121.223 0.241 0.000 2.573 137 L HA 0.288 4.618 4.340 -0.018 0.000 0.260 137 L C -1.050 175.935 176.870 0.192 0.000 0.997 137 L CA -0.587 54.379 54.840 0.210 0.000 0.890 137 L CB 1.196 43.329 42.059 0.123 0.000 1.179 137 L HN 0.427 nan 8.230 nan 0.000 0.439 138 V N 0.000 120.068 119.914 0.256 0.000 2.409 138 V HA 0.000 4.109 4.120 -0.018 0.000 0.244 138 V CA 0.000 62.407 62.300 0.178 0.000 1.235 138 V CB 0.000 31.892 31.823 0.116 0.000 1.184 138 V HN 0.000 nan 8.190 nan 0.000 0.556