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 1nvx_1_R DATA FIRST_RESID 1 DATA SEQUENCE MTEYKLVVVG AGGVGKSALT IQLIQNHFVD EYDPTIEDSY RKQVVIDGET DATA SEQUENCE CLLDILDTGG QEEYSAMRDQ YMRTGEGFLC VFAINNTKSF EDIHQYREQI DATA SEQUENCE KRVKDSDDVP MVLVGNKCDL AARTVESRQA QDLARSYGIP YIETSAKTRQ DATA SEQUENCE GVEDAFYTLV REIRQH 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 0.000 176.234 176.300 -0.110 0.000 1.140 1 M CA 0.000 55.261 55.300 -0.065 0.000 0.988 1 M CB 0.000 32.568 32.600 -0.053 0.000 1.302 2 T N 1.502 115.962 114.554 -0.157 0.000 2.926 2 T HA 0.247 4.596 4.350 -0.000 0.000 0.307 2 T C -0.517 173.956 174.700 -0.379 0.000 1.059 2 T CA 0.045 61.964 62.100 -0.301 0.000 1.122 2 T CB 0.509 69.118 68.868 -0.432 0.000 0.972 2 T HN 0.611 nan 8.240 nan 0.000 0.545 3 E N 1.484 121.435 120.200 -0.415 0.000 2.224 3 E HA 0.350 4.699 4.350 -0.000 0.000 0.265 3 E C -1.569 174.808 176.600 -0.372 0.000 0.878 3 E CA -0.735 55.485 56.400 -0.300 0.000 0.759 3 E CB 0.823 30.442 29.700 -0.135 0.000 1.164 3 E HN 0.560 nan 8.360 nan 0.000 0.414 4 Y N 2.577 122.870 120.300 -0.012 0.000 2.341 4 Y HA 0.325 4.875 4.550 -0.000 0.000 0.337 4 Y C 0.066 175.953 175.900 -0.021 0.000 1.014 4 Y CA -0.809 57.281 58.100 -0.018 0.000 1.111 4 Y CB 1.554 40.006 38.460 -0.014 0.000 1.194 4 Y HN 0.272 nan 8.280 nan 0.000 0.462 5 K N 5.052 125.514 120.400 0.104 0.000 2.257 5 K HA 0.406 4.726 4.320 -0.000 0.000 0.270 5 K C -1.100 175.469 176.600 -0.052 0.000 1.098 5 K CA -0.180 56.119 56.287 0.020 0.000 0.943 5 K CB 0.417 32.909 32.500 -0.014 0.000 1.316 5 K HN 0.574 nan 8.250 nan 0.000 0.447 6 L N 3.449 124.660 121.223 -0.019 0.000 2.289 6 L HA 0.427 4.767 4.340 -0.000 0.000 0.285 6 L C -0.198 176.604 176.870 -0.112 0.000 1.049 6 L CA -1.077 53.719 54.840 -0.073 0.000 0.804 6 L CB 1.401 43.519 42.059 0.099 0.000 1.195 6 L HN 0.172 nan 8.230 nan 0.000 0.428 7 V N 3.850 123.598 119.914 -0.277 0.000 2.555 7 V HA 0.381 4.501 4.120 -0.000 0.000 0.302 7 V C -0.073 175.992 176.094 -0.049 0.000 1.038 7 V CA -0.670 61.528 62.300 -0.169 0.000 0.887 7 V CB 2.388 34.068 31.823 -0.239 0.000 0.991 7 V HN 0.417 nan 8.190 nan 0.000 0.434 8 V N 5.756 125.678 119.914 0.014 0.000 2.313 8 V HA 0.464 4.584 4.120 -0.000 0.000 0.278 8 V C 0.050 176.151 176.094 0.012 0.000 1.017 8 V CA -0.418 61.891 62.300 0.015 0.000 0.823 8 V CB 1.426 33.270 31.823 0.036 0.000 1.010 8 V HN 0.742 nan 8.190 nan 0.000 0.443 9 V N 2.524 122.442 119.914 0.007 0.000 3.093 9 V HA 1.157 5.277 4.120 -0.000 0.000 0.320 9 V C 0.275 176.176 176.094 -0.321 0.000 1.093 9 V CA 0.034 62.289 62.300 -0.075 0.000 1.016 9 V CB 1.539 33.384 31.823 0.037 0.000 1.096 9 V HN 1.328 nan 8.190 nan 0.000 0.452 10 G N -0.073 108.323 108.800 -0.674 0.000 2.361 10 G HA2 0.607 4.567 3.960 -0.000 0.000 0.305 10 G HA3 0.607 4.567 3.960 -0.000 0.000 0.305 10 G C -0.569 174.128 174.900 -0.339 0.000 1.367 10 G CA -0.241 44.416 45.100 -0.738 0.000 0.951 10 G HN 1.867 nan 8.290 nan 0.000 0.615 11 A N -0.590 122.186 122.820 -0.073 0.000 2.332 11 A HA 0.789 5.109 4.320 -0.000 0.000 0.258 11 A C 1.193 178.828 177.584 0.086 0.000 1.087 11 A CA 0.746 52.870 52.037 0.145 0.000 0.802 11 A CB 0.336 19.454 19.000 0.196 0.000 1.042 11 A HN 2.292 nan 8.150 nan 0.000 0.489 12 G N -1.167 107.693 108.800 0.100 0.000 2.483 12 G HA2 0.518 4.478 3.960 -0.000 0.000 0.248 12 G HA3 0.518 4.478 3.960 -0.000 0.000 0.248 12 G C 1.085 176.023 174.900 0.064 0.000 1.248 12 G CA 0.348 45.490 45.100 0.071 0.000 0.838 12 G HN 2.251 nan 8.290 nan 0.000 0.566 13 G N -0.810 108.019 108.800 0.048 0.000 2.175 13 G HA2 -0.186 3.773 3.960 -0.000 0.000 0.244 13 G HA3 -0.186 3.773 3.960 -0.000 0.000 0.244 13 G C 1.109 176.033 174.900 0.039 0.000 0.982 13 G CA 0.823 45.949 45.100 0.044 0.000 0.641 13 G HN 2.039 nan 8.290 nan 0.000 0.527 14 V N -1.565 118.371 119.914 0.037 0.000 3.633 14 V HA 0.600 4.720 4.120 -0.000 0.000 0.283 14 V C 1.848 177.936 176.094 -0.010 0.000 1.305 14 V CA 1.460 63.775 62.300 0.024 0.000 1.153 14 V CB -0.166 31.681 31.823 0.040 0.000 0.950 14 V HN 2.227 nan 8.190 nan 0.000 0.432 15 G N 0.819 109.617 108.800 -0.004 0.000 2.176 15 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.253 15 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.253 15 G C 0.802 175.695 174.900 -0.011 0.000 0.979 15 G CA 0.560 45.652 45.100 -0.013 0.000 0.641 15 G HN 0.513 nan 8.290 nan 0.000 0.530 16 K N 0.408 120.802 120.400 -0.010 0.000 2.163 16 K HA -0.203 4.117 4.320 -0.000 0.000 0.210 16 K C 2.510 179.125 176.600 0.025 0.000 1.048 16 K CA 1.900 58.186 56.287 -0.002 0.000 0.928 16 K CB -0.323 32.172 32.500 -0.009 0.000 0.716 16 K HN 0.443 nan 8.250 nan 0.000 0.459 17 S N 0.477 116.188 115.700 0.019 0.000 2.406 17 S HA -0.052 4.418 4.470 -0.000 0.000 0.228 17 S C 2.073 176.676 174.600 0.006 0.000 1.020 17 S CA 0.951 59.166 58.200 0.024 0.000 0.965 17 S CB -0.043 63.172 63.200 0.026 0.000 0.798 17 S HN 0.454 nan 8.310 nan 0.000 0.488 18 A N 1.355 124.171 122.820 -0.007 0.000 1.968 18 A HA 0.103 4.423 4.320 -0.000 0.000 0.217 18 A C 2.041 179.618 177.584 -0.012 0.000 1.169 18 A CA 0.785 52.802 52.037 -0.033 0.000 0.638 18 A CB -0.540 18.441 19.000 -0.033 0.000 0.812 18 A HN 0.419 nan 8.150 nan 0.000 0.446 19 L N -0.735 120.512 121.223 0.039 0.000 1.976 19 L HA -0.169 4.171 4.340 -0.000 0.000 0.209 19 L C 2.866 179.844 176.870 0.179 0.000 1.071 19 L CA 1.965 56.886 54.840 0.134 0.000 0.746 19 L CB -1.042 41.111 42.059 0.157 0.000 0.890 19 L HN 0.362 nan 8.230 nan 0.000 0.432 20 T N 0.291 114.939 114.554 0.158 0.000 2.684 20 T HA -0.209 4.141 4.350 -0.000 0.000 0.267 20 T C 1.884 176.541 174.700 -0.071 0.000 1.036 20 T CA 1.573 63.700 62.100 0.046 0.000 1.148 20 T CB -0.312 68.602 68.868 0.078 0.000 0.863 20 T HN 0.179 nan 8.240 nan 0.000 0.436 21 I N 0.890 121.411 120.570 -0.083 0.000 2.142 21 I HA -0.183 3.987 4.170 -0.000 0.000 0.240 21 I C 2.877 178.841 176.117 -0.255 0.000 1.078 21 I CA 1.185 62.339 61.300 -0.242 0.000 1.343 21 I CB -0.415 37.367 38.000 -0.364 0.000 1.046 21 I HN 0.162 nan 8.210 nan 0.000 0.405 22 Q N 0.174 119.891 119.800 -0.137 0.000 2.368 22 Q HA -0.187 4.152 4.340 -0.000 0.000 0.210 22 Q C 2.044 178.088 176.000 0.074 0.000 0.982 22 Q CA 1.339 57.131 55.803 -0.018 0.000 0.884 22 Q CB -0.189 28.559 28.738 0.016 0.000 0.933 22 Q HN 0.468 nan 8.270 nan 0.000 0.460 23 L N -0.554 120.630 121.223 -0.065 0.000 2.116 23 L HA -0.058 4.282 4.340 -0.000 0.000 0.200 23 L C 1.915 178.730 176.870 -0.091 0.000 1.084 23 L CA 0.912 55.674 54.840 -0.130 0.000 0.766 23 L CB -0.523 41.233 42.059 -0.506 0.000 0.930 23 L HN -0.030 nan 8.230 nan 0.000 0.453 24 I N 0.531 121.010 120.570 -0.151 0.000 2.045 24 I HA -0.243 3.926 4.170 -0.000 0.000 0.233 24 I C 1.381 177.437 176.117 -0.102 0.000 1.048 24 I CA 1.113 62.355 61.300 -0.096 0.000 1.313 24 I CB -1.761 36.206 38.000 -0.055 0.000 1.043 24 I HN 0.589 nan 8.210 nan 0.000 0.393 25 Q N 2.672 122.358 119.800 -0.191 0.000 2.375 25 Q HA -0.182 4.157 4.340 -0.000 0.000 0.344 25 Q C 0.161 175.891 176.000 -0.450 0.000 1.169 25 Q CA 0.381 56.012 55.803 -0.287 0.000 1.035 25 Q CB 0.063 28.488 28.738 -0.521 0.000 1.222 25 Q HN 0.341 nan 8.270 nan 0.000 0.412 26 N N 1.208 119.761 118.700 -0.245 0.000 2.430 26 N HA 0.028 4.768 4.740 -0.000 0.000 0.265 26 N C -0.754 174.570 175.510 -0.309 0.000 1.100 26 N CA -0.095 52.884 53.050 -0.118 0.000 0.961 26 N CB 0.561 39.060 38.487 0.020 0.000 1.075 26 N HN 0.592 nan 8.380 nan 0.000 0.478 27 H N 2.918 121.830 119.070 -0.263 0.000 2.536 27 H HA 0.202 4.758 4.556 -0.000 0.000 0.276 27 H C -0.405 174.324 175.328 -0.998 0.000 1.019 27 H CA 0.342 55.998 56.048 -0.653 0.000 1.159 27 H CB -0.187 29.068 29.762 -0.844 0.000 1.373 27 H HN 0.438 nan 8.280 nan 0.000 0.584 28 F N -0.093 119.899 119.950 0.070 0.000 2.749 28 F HA 0.353 4.880 4.527 -0.000 0.000 0.380 28 F C -0.467 175.347 175.800 0.024 0.000 1.365 28 F CA -0.517 57.511 58.000 0.046 0.000 1.186 28 F CB 0.898 39.925 39.000 0.045 0.000 1.080 28 F HN -0.181 nan 8.300 nan 0.000 0.513 29 V N 0.126 120.086 119.914 0.077 0.000 2.709 29 V HA 0.207 4.327 4.120 -0.000 0.000 0.308 29 V C 0.374 176.485 176.094 0.029 0.000 1.062 29 V CA -0.773 61.563 62.300 0.061 0.000 0.901 29 V CB 2.168 34.021 31.823 0.050 0.000 1.003 29 V HN 0.094 nan 8.190 nan 0.000 0.425 30 D N 2.022 122.443 120.400 0.034 0.000 2.092 30 D HA -0.088 4.552 4.640 -0.000 0.000 0.193 30 D C 0.637 176.954 176.300 0.027 0.000 0.994 30 D CA 1.549 55.563 54.000 0.025 0.000 0.828 30 D CB 0.498 41.312 40.800 0.024 0.000 0.963 30 D HN 0.709 nan 8.370 nan 0.000 0.450 31 E N -0.663 119.557 120.200 0.033 0.000 2.214 31 E HA 0.324 4.674 4.350 -0.000 0.000 0.274 31 E C -0.883 175.768 176.600 0.084 0.000 0.977 31 E CA -0.649 55.778 56.400 0.045 0.000 0.827 31 E CB 2.047 31.757 29.700 0.017 0.000 1.130 31 E HN 0.067 nan 8.360 nan 0.000 0.394 32 Y N 1.648 121.920 120.300 -0.046 0.000 2.391 32 Y HA 0.309 4.859 4.550 -0.000 0.000 0.341 32 Y C -1.509 174.366 175.900 -0.042 0.000 0.965 32 Y CA -0.982 57.083 58.100 -0.058 0.000 1.067 32 Y CB 1.639 40.053 38.460 -0.077 0.000 1.199 32 Y HN 0.379 nan 8.280 nan 0.000 0.450 33 D N 8.491 128.473 120.400 -0.697 0.000 2.505 33 D HA 0.314 4.954 4.640 -0.000 0.000 0.250 33 D C -2.104 173.768 176.300 -0.714 0.000 1.164 33 D CA -2.246 51.406 54.000 -0.580 0.000 0.870 33 D CB 2.511 43.149 40.800 -0.270 0.000 1.160 33 D HN 0.426 nan 8.370 nan 0.000 0.549 34 P HA -0.116 nan 4.420 nan 0.000 0.217 34 P C 1.252 178.465 177.300 -0.145 0.000 1.151 34 P CA 1.118 64.006 63.100 -0.353 0.000 0.828 34 P CB -0.033 31.574 31.700 -0.155 0.000 0.788 35 T N -2.506 111.976 114.554 -0.120 0.000 3.025 35 T HA -0.046 4.303 4.350 -0.000 0.000 0.270 35 T C 1.158 175.829 174.700 -0.049 0.000 1.126 35 T CA 0.211 62.280 62.100 -0.052 0.000 1.105 35 T CB -0.817 68.023 68.868 -0.047 0.000 0.884 35 T HN -0.141 nan 8.240 nan 0.000 0.522 36 I N 2.577 123.086 120.570 -0.101 0.000 2.556 36 I HA 0.161 4.330 4.170 -0.000 0.000 0.284 36 I C 0.795 176.855 176.117 -0.095 0.000 1.114 36 I CA -0.650 60.591 61.300 -0.098 0.000 1.418 36 I CB 0.115 38.035 38.000 -0.133 0.000 1.394 36 I HN 0.312 nan 8.210 nan 0.000 0.552 37 E N 5.352 125.504 120.200 -0.080 0.000 2.765 37 E HA -0.138 4.212 4.350 -0.000 0.000 0.256 37 E C -0.294 176.149 176.600 -0.260 0.000 0.935 37 E CA 0.614 56.952 56.400 -0.104 0.000 0.954 37 E CB 0.065 29.725 29.700 -0.068 0.000 0.908 37 E HN 0.400 nan 8.360 nan 0.000 0.500 38 D N 1.532 121.597 120.400 -0.558 0.000 2.689 38 D HA -0.168 4.472 4.640 -0.000 0.000 0.237 38 D C 0.493 176.409 176.300 -0.640 0.000 1.148 38 D CA 1.320 54.756 54.000 -0.940 0.000 0.656 38 D CB -1.625 38.901 40.800 -0.456 0.000 1.050 38 D HN 0.417 nan 8.370 nan 0.000 0.426 39 S N -1.367 114.012 115.700 -0.536 0.000 2.557 39 S HA 0.083 4.553 4.470 -0.000 0.000 0.223 39 S C 1.292 175.839 174.600 -0.087 0.000 0.969 39 S CA -0.241 57.836 58.200 -0.204 0.000 0.927 39 S CB -0.289 62.841 63.200 -0.118 0.000 0.806 39 S HN 0.532 nan 8.310 nan 0.000 0.489 40 Y N 0.118 120.416 120.300 -0.004 0.000 2.442 40 Y HA 0.545 5.094 4.550 -0.000 0.000 0.250 40 Y C 0.715 176.602 175.900 -0.022 0.000 1.113 40 Y CA -1.164 56.931 58.100 -0.009 0.000 1.273 40 Y CB 0.025 38.480 38.460 -0.008 0.000 1.138 40 Y HN 0.005 nan 8.280 nan 0.000 0.522 41 R N 1.702 122.134 120.500 -0.113 0.000 2.540 41 R HA 0.602 4.941 4.340 -0.000 0.000 0.287 41 R C -1.156 175.110 176.300 -0.056 0.000 0.980 41 R CA -0.997 55.081 56.100 -0.036 0.000 0.966 41 R CB 1.863 32.113 30.300 -0.082 0.000 1.106 41 R HN 0.036 nan 8.270 nan 0.000 0.480 42 K N 1.052 121.439 120.400 -0.022 0.000 2.557 42 K HA 0.085 4.405 4.320 -0.000 0.000 0.257 42 K C -1.766 174.833 176.600 -0.002 0.000 0.933 42 K CA -0.524 55.751 56.287 -0.019 0.000 0.820 42 K CB 2.112 34.598 32.500 -0.023 0.000 1.330 42 K HN 0.495 nan 8.250 nan 0.000 0.432 43 Q N 3.330 123.130 119.800 0.000 0.000 2.278 43 Q HA 0.620 4.960 4.340 -0.000 0.000 0.257 43 Q C -0.971 175.037 176.000 0.014 0.000 0.928 43 Q CA -0.792 55.013 55.803 0.003 0.000 0.932 43 Q CB 1.308 30.044 28.738 -0.003 0.000 1.221 43 Q HN 0.526 nan 8.270 nan 0.000 0.434 44 V N 0.606 120.521 119.914 0.002 0.000 3.130 44 V HA 0.716 4.836 4.120 -0.000 0.000 0.310 44 V C -1.016 175.049 176.094 -0.048 0.000 1.158 44 V CA -0.932 61.365 62.300 -0.004 0.000 1.029 44 V CB 2.034 33.846 31.823 -0.018 0.000 1.057 44 V HN 0.488 nan 8.190 nan 0.000 0.436 45 V N 3.195 123.086 119.914 -0.039 0.000 2.370 45 V HA 0.563 4.682 4.120 -0.000 0.000 0.283 45 V C -0.281 175.746 176.094 -0.111 0.000 1.023 45 V CA -0.200 62.075 62.300 -0.042 0.000 0.857 45 V CB 1.196 33.024 31.823 0.009 0.000 0.985 45 V HN 0.750 nan 8.190 nan 0.000 0.443 46 I N 4.259 124.743 120.570 -0.143 0.000 2.448 46 I HA 0.425 4.595 4.170 -0.000 0.000 0.281 46 I C -0.392 175.693 176.117 -0.054 0.000 1.027 46 I CA -0.442 60.745 61.300 -0.189 0.000 1.111 46 I CB 1.526 39.310 38.000 -0.361 0.000 1.236 46 I HN 0.607 nan 8.210 nan 0.000 0.452 47 D N 5.288 125.690 120.400 0.003 0.000 2.716 47 D HA -0.177 4.463 4.640 -0.000 0.000 0.239 47 D C 1.151 177.460 176.300 0.014 0.000 1.125 47 D CA 1.437 55.449 54.000 0.020 0.000 0.681 47 D CB -0.954 39.855 40.800 0.016 0.000 1.070 47 D HN 1.135 nan 8.370 nan 0.000 0.432 48 G N 0.068 108.877 108.800 0.015 0.000 2.220 48 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.269 48 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.269 48 G C 0.159 175.064 174.900 0.009 0.000 0.977 48 G CA 0.796 45.904 45.100 0.013 0.000 0.634 48 G HN 0.579 nan 8.290 nan 0.000 0.539 49 E N 0.917 121.120 120.200 0.005 0.000 2.174 49 E HA 0.516 4.866 4.350 -0.000 0.000 0.282 49 E C -0.259 176.342 176.600 0.002 0.000 0.992 49 E CA -0.304 56.102 56.400 0.010 0.000 0.803 49 E CB 0.687 30.403 29.700 0.026 0.000 1.090 49 E HN 0.097 nan 8.360 nan 0.000 0.396 50 T N 3.517 118.073 114.554 0.003 0.000 2.856 50 T HA 0.382 4.731 4.350 -0.000 0.000 0.292 50 T C -0.342 174.358 174.700 -0.000 0.000 0.980 50 T CA -0.432 61.666 62.100 -0.004 0.000 1.091 50 T CB 0.058 68.923 68.868 -0.005 0.000 0.936 50 T HN 0.651 nan 8.240 nan 0.000 0.503 51 C N 2.799 122.101 119.300 0.003 0.000 3.332 51 C HA 0.856 5.316 4.460 -0.000 0.000 0.329 51 C C -1.370 173.620 174.990 -0.000 0.000 1.434 51 C CA -1.307 57.710 59.018 -0.002 0.000 1.314 51 C CB 0.362 28.162 27.740 0.100 0.000 1.664 51 C HN 0.738 nan 8.230 nan 0.000 0.457 52 L N 1.294 122.501 121.223 -0.026 0.000 2.305 52 L HA 0.755 5.095 4.340 -0.000 0.000 0.284 52 L C -1.014 175.883 176.870 0.046 0.000 1.013 52 L CA -0.533 54.305 54.840 -0.003 0.000 0.819 52 L CB 1.109 43.152 42.059 -0.028 0.000 1.227 52 L HN 0.722 nan 8.230 nan 0.000 0.417 53 L N 4.988 126.250 121.223 0.065 0.000 2.260 53 L HA 0.404 4.744 4.340 -0.000 0.000 0.289 53 L C -0.400 176.517 176.870 0.078 0.000 1.057 53 L CA 0.128 55.025 54.840 0.094 0.000 0.811 53 L CB 0.854 42.949 42.059 0.060 0.000 1.184 53 L HN 0.530 nan 8.230 nan 0.000 0.429 54 D N 4.930 125.387 120.400 0.096 0.000 2.427 54 D HA 0.329 4.969 4.640 -0.000 0.000 0.226 54 D C -0.566 175.789 176.300 0.091 0.000 1.076 54 D CA -0.244 53.827 54.000 0.117 0.000 0.849 54 D CB 0.574 41.430 40.800 0.094 0.000 1.052 54 D HN 0.287 nan 8.370 nan 0.000 0.515 55 I N 3.696 124.330 120.570 0.106 0.000 2.336 55 I HA 0.198 4.368 4.170 -0.000 0.000 0.292 55 I C -0.212 175.919 176.117 0.023 0.000 0.991 55 I CA -1.064 60.280 61.300 0.074 0.000 1.227 55 I CB 1.736 39.777 38.000 0.069 0.000 1.366 55 I HN 0.225 nan 8.210 nan 0.000 0.466 56 L N 6.984 128.197 121.223 -0.016 0.000 2.264 56 L HA 0.441 4.781 4.340 -0.000 0.000 0.287 56 L C -0.846 175.984 176.870 -0.067 0.000 1.039 56 L CA 0.117 54.910 54.840 -0.079 0.000 0.829 56 L CB 0.697 42.704 42.059 -0.086 0.000 1.211 56 L HN 0.481 nan 8.230 nan 0.000 0.427 57 D N 2.149 122.505 120.400 -0.073 0.000 2.425 57 D HA 0.391 5.031 4.640 -0.000 0.000 0.240 57 D C 0.038 176.261 176.300 -0.128 0.000 1.080 57 D CA -0.210 53.756 54.000 -0.057 0.000 0.836 57 D CB 1.479 42.286 40.800 0.011 0.000 1.125 57 D HN 0.560 nan 8.370 nan 0.000 0.525 58 T N 0.986 115.432 114.554 -0.180 0.000 3.258 58 T HA 0.446 4.796 4.350 -0.000 0.000 0.259 58 T C 1.013 175.661 174.700 -0.086 0.000 0.963 58 T CA -0.661 61.296 62.100 -0.239 0.000 0.919 58 T CB 0.047 68.606 68.868 -0.516 0.000 1.110 58 T HN 0.376 nan 8.240 nan 0.000 0.550 59 G N 0.102 108.880 108.800 -0.036 0.000 2.321 59 G HA2 0.375 4.335 3.960 -0.000 0.000 0.237 59 G HA3 0.375 4.335 3.960 -0.000 0.000 0.237 59 G C 1.192 176.110 174.900 0.030 0.000 1.282 59 G CA 0.076 45.182 45.100 0.009 0.000 0.886 59 G HN 1.218 nan 8.290 nan 0.000 0.528 60 G N 1.184 110.016 108.800 0.053 0.000 2.241 60 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.244 60 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.244 60 G C 0.924 175.894 174.900 0.116 0.000 0.998 60 G CA 0.669 45.813 45.100 0.072 0.000 0.621 60 G HN 0.764 nan 8.290 nan 0.000 0.519 61 Q N -0.070 119.812 119.800 0.137 0.000 2.204 61 Q HA 0.328 4.668 4.340 -0.000 0.000 0.209 61 Q C 1.672 177.827 176.000 0.258 0.000 0.861 61 Q CA 0.180 56.142 55.803 0.266 0.000 0.971 61 Q CB 0.275 29.154 28.738 0.236 0.000 1.095 61 Q HN 0.557 nan 8.270 nan 0.000 0.486 62 E N 1.225 121.523 120.200 0.163 0.000 2.130 62 E HA -0.251 4.098 4.350 -0.000 0.000 0.196 62 E C 1.497 178.179 176.600 0.137 0.000 0.998 62 E CA 1.182 57.675 56.400 0.154 0.000 0.806 62 E CB 0.063 29.838 29.700 0.125 0.000 0.738 62 E HN 0.235 nan 8.360 nan 0.000 0.459 63 E N -0.569 119.679 120.200 0.080 0.000 2.333 63 E HA -0.142 4.208 4.350 -0.000 0.000 0.198 63 E C -0.054 176.533 176.600 -0.020 0.000 1.007 63 E CA 0.560 56.955 56.400 -0.008 0.000 0.845 63 E CB -0.119 29.520 29.700 -0.102 0.000 0.766 63 E HN 0.342 nan 8.360 nan 0.000 0.507 64 Y N 0.706 121.049 120.300 0.073 0.000 2.994 64 Y HA 0.058 4.608 4.550 -0.000 0.000 0.393 64 Y C 1.674 177.619 175.900 0.075 0.000 1.118 64 Y CA 0.213 58.358 58.100 0.074 0.000 1.906 64 Y CB -0.645 37.877 38.460 0.103 0.000 1.925 64 Y HN 0.108 nan 8.280 nan 0.000 0.446 65 S N -0.410 115.386 115.700 0.160 0.000 2.392 65 S HA -0.349 4.121 4.470 -0.000 0.000 0.232 65 S C 2.271 176.926 174.600 0.092 0.000 1.041 65 S CA 1.202 59.467 58.200 0.109 0.000 1.026 65 S CB -0.394 62.835 63.200 0.048 0.000 0.845 65 S HN 0.542 nan 8.310 nan 0.000 0.465 66 A N 1.203 124.078 122.820 0.092 0.000 2.121 66 A HA 0.262 4.582 4.320 -0.000 0.000 0.218 66 A C 2.102 179.705 177.584 0.033 0.000 1.154 66 A CA 1.126 53.195 52.037 0.053 0.000 0.679 66 A CB -0.678 18.352 19.000 0.050 0.000 0.795 66 A HN 0.644 nan 8.150 nan 0.000 0.458 67 M N -1.715 117.919 119.600 0.056 0.000 2.494 67 M HA 0.131 4.611 4.480 -0.000 0.000 0.232 67 M C 1.816 178.124 176.300 0.014 0.000 1.137 67 M CA 0.104 55.375 55.300 -0.049 0.000 1.012 67 M CB 0.072 32.600 32.600 -0.121 0.000 1.567 67 M HN 0.368 nan 8.290 nan 0.000 0.486 68 R N 1.451 122.016 120.500 0.108 0.000 2.070 68 R HA -0.151 4.189 4.340 -0.000 0.000 0.232 68 R C 1.528 177.899 176.300 0.118 0.000 1.138 68 R CA 2.099 58.299 56.100 0.166 0.000 0.936 68 R CB -0.145 30.225 30.300 0.116 0.000 0.839 68 R HN 0.228 nan 8.270 nan 0.000 0.429 69 D N 0.045 120.471 120.400 0.044 0.000 2.149 69 D HA -0.250 4.390 4.640 -0.000 0.000 0.194 69 D C 1.775 178.088 176.300 0.021 0.000 1.001 69 D CA 1.358 55.371 54.000 0.022 0.000 0.849 69 D CB -0.251 40.544 40.800 -0.009 0.000 0.939 69 D HN 0.427 nan 8.370 nan 0.000 0.449 70 Q N -0.788 118.987 119.800 -0.041 0.000 1.993 70 Q HA -0.196 4.144 4.340 -0.000 0.000 0.202 70 Q C 2.186 178.175 176.000 -0.017 0.000 0.984 70 Q CA 1.194 56.943 55.803 -0.091 0.000 0.837 70 Q CB -0.128 28.466 28.738 -0.240 0.000 0.902 70 Q HN 0.283 nan 8.270 nan 0.000 0.423 71 Y N 0.256 120.578 120.300 0.038 0.000 2.114 71 Y HA -0.278 4.272 4.550 -0.000 0.000 0.282 71 Y C 2.331 178.295 175.900 0.107 0.000 1.165 71 Y CA 1.556 59.687 58.100 0.051 0.000 1.148 71 Y CB -0.482 38.010 38.460 0.053 0.000 0.972 71 Y HN 0.209 nan 8.280 nan 0.000 0.504 72 M N -0.889 118.901 119.600 0.318 0.000 2.117 72 M HA -0.255 4.225 4.480 -0.000 0.000 0.262 72 M C 2.363 178.887 176.300 0.372 0.000 1.065 72 M CA 1.650 57.184 55.300 0.389 0.000 1.114 72 M CB -0.366 32.373 32.600 0.231 0.000 1.361 72 M HN 0.093 nan 8.290 nan 0.000 0.408 73 R N 0.216 120.838 120.500 0.203 0.000 2.127 73 R HA -0.146 4.194 4.340 -0.000 0.000 0.238 73 R C 1.950 178.340 176.300 0.149 0.000 1.134 73 R CA 1.879 58.073 56.100 0.157 0.000 0.975 73 R CB -0.358 29.987 30.300 0.074 0.000 0.865 73 R HN 0.513 nan 8.270 nan 0.000 0.447 74 T N -2.694 111.937 114.554 0.129 0.000 3.155 74 T HA 0.058 4.408 4.350 -0.000 0.000 0.264 74 T C 0.693 175.419 174.700 0.043 0.000 1.160 74 T CA 0.468 62.614 62.100 0.076 0.000 1.075 74 T CB 0.133 69.042 68.868 0.069 0.000 0.921 74 T HN 0.253 nan 8.240 nan 0.000 0.533 75 G N -0.167 108.671 108.800 0.065 0.000 2.400 75 G HA2 0.512 4.472 3.960 -0.000 0.000 0.333 75 G HA3 0.512 4.472 3.960 -0.000 0.000 0.333 75 G C 0.129 174.964 174.900 -0.109 0.000 1.143 75 G CA -0.715 44.288 45.100 -0.161 0.000 0.914 75 G HN 0.319 nan 8.290 nan 0.000 0.480 76 E N 0.592 120.691 120.200 -0.168 0.000 2.166 76 E HA 0.164 4.514 4.350 -0.000 0.000 0.192 76 E C 1.212 177.764 176.600 -0.080 0.000 0.967 76 E CA 0.423 56.797 56.400 -0.044 0.000 0.840 76 E CB 0.629 30.342 29.700 0.021 0.000 0.795 76 E HN 0.511 nan 8.360 nan 0.000 0.470 77 G N 0.259 108.866 108.800 -0.322 0.000 2.612 77 G HA2 0.547 4.506 3.960 -0.000 0.000 0.298 77 G HA3 0.547 4.506 3.960 -0.000 0.000 0.298 77 G C -1.433 173.095 174.900 -0.619 0.000 1.336 77 G CA -0.638 44.324 45.100 -0.231 0.000 0.953 77 G HN -0.072 nan 8.290 nan 0.000 0.482 78 F N -0.106 119.841 119.950 -0.005 0.000 2.551 78 F HA 0.584 5.111 4.527 -0.000 0.000 0.316 78 F C -0.423 175.349 175.800 -0.047 0.000 1.089 78 F CA -1.088 56.904 58.000 -0.014 0.000 0.915 78 F CB 2.494 41.490 39.000 -0.006 0.000 1.186 78 F HN 0.223 nan 8.300 nan 0.000 0.456 79 L N 3.271 124.525 121.223 0.052 0.000 2.277 79 L HA 0.478 4.818 4.340 -0.000 0.000 0.284 79 L C -1.003 175.862 176.870 -0.010 0.000 1.028 79 L CA -0.488 54.319 54.840 -0.055 0.000 0.835 79 L CB 0.647 42.575 42.059 -0.219 0.000 1.215 79 L HN 0.699 nan 8.230 nan 0.000 0.425 80 C N 4.679 123.991 119.300 0.020 0.000 2.281 80 C HA 0.615 5.075 4.460 -0.000 0.000 0.336 80 C C 0.381 175.393 174.990 0.038 0.000 1.217 80 C CA -0.979 58.045 59.018 0.009 0.000 1.730 80 C CB 0.015 27.791 27.740 0.059 0.000 2.338 80 C HN 0.497 nan 8.230 nan 0.000 0.521 81 V N 4.697 124.594 119.914 -0.027 0.000 2.667 81 V HA 0.757 4.877 4.120 -0.000 0.000 0.308 81 V C -0.274 175.880 176.094 0.099 0.000 1.048 81 V CA -0.443 61.847 62.300 -0.016 0.000 0.928 81 V CB 1.448 33.218 31.823 -0.090 0.000 1.004 81 V HN 0.770 nan 8.190 nan 0.000 0.444 82 F N 1.493 121.478 119.950 0.058 0.000 2.631 82 F HA 0.931 5.457 4.527 -0.000 0.000 0.308 82 F C -0.236 175.625 175.800 0.101 0.000 1.097 82 F CA -1.334 56.730 58.000 0.107 0.000 0.952 82 F CB 1.217 40.357 39.000 0.233 0.000 1.307 82 F HN 0.632 nan 8.300 nan 0.000 0.450 83 A N 3.203 126.136 122.820 0.189 0.000 2.331 83 A HA 0.533 4.853 4.320 -0.000 0.000 0.283 83 A C 1.095 178.801 177.584 0.202 0.000 1.142 83 A CA -0.376 51.694 52.037 0.056 0.000 0.812 83 A CB 0.045 19.095 19.000 0.083 0.000 1.074 83 A HN 1.193 nan 8.150 nan 0.000 0.497 84 I N 0.099 120.696 120.570 0.045 0.000 2.916 84 I HA -0.098 4.072 4.170 -0.000 0.000 0.267 84 I C 0.982 177.173 176.117 0.123 0.000 1.263 84 I CA 1.536 62.932 61.300 0.161 0.000 1.471 84 I CB -0.432 37.601 38.000 0.055 0.000 1.089 84 I HN 0.619 nan 8.210 nan 0.000 0.468 85 N N 0.501 119.258 118.700 0.094 0.000 2.238 85 N HA 0.030 4.770 4.740 -0.000 0.000 0.222 85 N C -0.158 175.403 175.510 0.086 0.000 1.133 85 N CA -0.231 52.859 53.050 0.067 0.000 0.854 85 N CB -0.269 38.243 38.487 0.041 0.000 1.041 85 N HN 0.365 nan 8.380 nan 0.000 0.510 86 N N 0.349 119.131 118.700 0.138 0.000 2.690 86 N HA 0.123 4.863 4.740 -0.000 0.000 0.255 86 N C -0.262 175.355 175.510 0.178 0.000 1.195 86 N CA 0.011 53.147 53.050 0.142 0.000 0.790 86 N CB 0.993 39.568 38.487 0.146 0.000 1.216 86 N HN -0.069 nan 8.380 nan 0.000 0.528 87 T N 1.470 116.100 114.554 0.127 0.000 2.699 87 T HA -0.152 4.197 4.350 -0.000 0.000 0.268 87 T C 1.764 176.567 174.700 0.171 0.000 1.036 87 T CA 1.100 63.283 62.100 0.138 0.000 1.147 87 T CB 0.138 69.057 68.868 0.085 0.000 0.862 87 T HN 0.346 nan 8.240 nan 0.000 0.446 88 K N 1.334 121.813 120.400 0.132 0.000 2.032 88 K HA -0.113 4.207 4.320 -0.000 0.000 0.209 88 K C 2.754 179.441 176.600 0.145 0.000 1.048 88 K CA 1.880 58.237 56.287 0.117 0.000 0.927 88 K CB -0.773 31.784 32.500 0.095 0.000 0.712 88 K HN 0.542 nan 8.250 nan 0.000 0.441 89 S N 0.107 115.919 115.700 0.187 0.000 2.383 89 S HA -0.167 4.303 4.470 -0.000 0.000 0.229 89 S C 2.054 176.799 174.600 0.240 0.000 1.030 89 S CA 1.063 59.401 58.200 0.230 0.000 1.002 89 S CB -0.683 62.676 63.200 0.265 0.000 0.829 89 S HN 0.323 nan 8.310 nan 0.000 0.467 90 F N 2.994 122.950 119.950 0.010 0.000 2.102 90 F HA 0.019 4.546 4.527 -0.000 0.000 0.298 90 F C 2.251 177.962 175.800 -0.148 0.000 1.105 90 F CA 1.790 59.604 58.000 -0.311 0.000 1.239 90 F CB -0.648 38.059 39.000 -0.488 0.000 0.991 90 F HN 0.269 nan 8.300 nan 0.000 0.474 91 E N -0.349 119.779 120.200 -0.120 0.000 2.204 91 E HA -0.199 4.151 4.350 -0.000 0.000 0.195 91 E C 1.558 178.120 176.600 -0.064 0.000 0.990 91 E CA 1.165 57.468 56.400 -0.161 0.000 0.821 91 E CB -0.289 29.401 29.700 -0.016 0.000 0.750 91 E HN 0.452 nan 8.360 nan 0.000 0.477 92 D N 0.793 121.218 120.400 0.042 0.000 2.269 92 D HA -0.097 4.543 4.640 -0.000 0.000 0.208 92 D C 1.790 178.232 176.300 0.236 0.000 0.963 92 D CA 0.404 54.492 54.000 0.145 0.000 0.864 92 D CB -0.034 40.937 40.800 0.284 0.000 0.936 92 D HN 0.129 nan 8.370 nan 0.000 0.505 93 I N 1.030 121.673 120.570 0.123 0.000 2.185 93 I HA -0.311 3.859 4.170 -0.000 0.000 0.246 93 I C 2.292 178.494 176.117 0.142 0.000 1.088 93 I CA 1.394 62.777 61.300 0.139 0.000 1.347 93 I CB -1.071 36.910 38.000 -0.031 0.000 1.041 93 I HN 0.155 nan 8.210 nan 0.000 0.415 94 H N 1.131 120.204 119.070 0.005 0.000 2.290 94 H HA -0.239 4.317 4.556 -0.000 0.000 0.298 94 H C 2.224 177.526 175.328 -0.042 0.000 1.087 94 H CA 2.358 58.412 56.048 0.010 0.000 1.291 94 H CB -0.170 29.609 29.762 0.028 0.000 1.369 94 H HN 0.137 nan 8.280 nan 0.000 0.492 95 Q N -0.387 119.314 119.800 -0.165 0.000 2.135 95 Q HA -0.152 4.188 4.340 -0.000 0.000 0.204 95 Q C 2.026 177.852 176.000 -0.291 0.000 0.981 95 Q CA 1.822 57.449 55.803 -0.295 0.000 0.856 95 Q CB -0.675 27.918 28.738 -0.242 0.000 0.902 95 Q HN 0.627 nan 8.270 nan 0.000 0.425 96 Y N -0.254 119.958 120.300 -0.146 0.000 2.181 96 Y HA -0.164 4.386 4.550 -0.000 0.000 0.288 96 Y C 2.490 178.266 175.900 -0.206 0.000 1.146 96 Y CA 1.793 59.817 58.100 -0.127 0.000 1.164 96 Y CB -0.259 38.165 38.460 -0.060 0.000 0.982 96 Y HN 0.118 nan 8.280 nan 0.000 0.515 97 R N 0.396 120.831 120.500 -0.109 0.000 2.081 97 R HA -0.170 4.170 4.340 -0.000 0.000 0.235 97 R C 1.901 178.029 176.300 -0.286 0.000 1.131 97 R CA 1.660 57.605 56.100 -0.260 0.000 0.960 97 R CB -0.012 30.012 30.300 -0.460 0.000 0.856 97 R HN 0.196 nan 8.270 nan 0.000 0.436 98 E N 0.560 120.558 120.200 -0.337 0.000 2.072 98 E HA -0.243 4.107 4.350 -0.000 0.000 0.191 98 E C 1.823 178.294 176.600 -0.215 0.000 0.985 98 E CA 1.235 57.460 56.400 -0.292 0.000 0.801 98 E CB -0.262 29.223 29.700 -0.359 0.000 0.750 98 E HN 0.514 nan 8.360 nan 0.000 0.452 99 Q N 0.387 120.062 119.800 -0.209 0.000 2.124 99 Q HA -0.109 4.231 4.340 -0.000 0.000 0.202 99 Q C 2.206 178.103 176.000 -0.173 0.000 0.977 99 Q CA 1.157 56.861 55.803 -0.166 0.000 0.850 99 Q CB -0.081 28.562 28.738 -0.158 0.000 0.901 99 Q HN 0.254 nan 8.270 nan 0.000 0.429 100 I N 0.321 120.751 120.570 -0.235 0.000 2.163 100 I HA -0.275 3.895 4.170 -0.000 0.000 0.240 100 I C 2.355 178.289 176.117 -0.305 0.000 1.081 100 I CA 1.288 62.353 61.300 -0.391 0.000 1.353 100 I CB -0.265 37.362 38.000 -0.622 0.000 1.054 100 I HN 0.150 nan 8.210 nan 0.000 0.407 101 K N 0.344 120.601 120.400 -0.239 0.000 2.113 101 K HA -0.253 4.067 4.320 -0.000 0.000 0.208 101 K C 2.251 178.782 176.600 -0.116 0.000 1.047 101 K CA 1.527 57.719 56.287 -0.158 0.000 0.928 101 K CB -0.165 32.255 32.500 -0.133 0.000 0.716 101 K HN 0.201 nan 8.250 nan 0.000 0.446 102 R N 0.669 121.098 120.500 -0.118 0.000 2.064 102 R HA -0.131 4.209 4.340 -0.000 0.000 0.228 102 R C 2.293 178.552 176.300 -0.068 0.000 1.144 102 R CA 1.797 57.847 56.100 -0.084 0.000 0.932 102 R CB -0.411 29.840 30.300 -0.083 0.000 0.833 102 R HN 0.175 nan 8.270 nan 0.000 0.429 103 V N 0.013 119.882 119.914 -0.075 0.000 2.380 103 V HA -0.187 3.933 4.120 -0.000 0.000 0.251 103 V C 1.657 177.733 176.094 -0.031 0.000 1.063 103 V CA 1.744 64.018 62.300 -0.044 0.000 1.055 103 V CB -0.531 31.274 31.823 -0.029 0.000 0.657 103 V HN 0.218 nan 8.190 nan 0.000 0.455 104 K N 0.076 120.444 120.400 -0.054 0.000 2.366 104 K HA 0.008 4.328 4.320 -0.000 0.000 0.198 104 K C 0.946 177.538 176.600 -0.014 0.000 1.044 104 K CA 0.944 57.218 56.287 -0.021 0.000 0.973 104 K CB -0.956 31.521 32.500 -0.038 0.000 0.767 104 K HN 0.803 nan 8.250 nan 0.000 0.475 105 D N 0.610 120.994 120.400 -0.027 0.000 2.737 105 D HA -0.160 4.479 4.640 -0.000 0.000 0.238 105 D C -1.115 175.183 176.300 -0.003 0.000 1.157 105 D CA 0.788 54.779 54.000 -0.016 0.000 0.694 105 D CB -0.950 39.846 40.800 -0.006 0.000 1.021 105 D HN 0.140 nan 8.370 nan 0.000 0.420 106 S N 0.245 115.940 115.700 -0.009 0.000 2.552 106 S HA 0.487 4.957 4.470 -0.000 0.000 0.272 106 S C -0.259 174.345 174.600 0.006 0.000 1.150 106 S CA -0.320 57.889 58.200 0.014 0.000 0.849 106 S CB 1.589 64.811 63.200 0.037 0.000 1.113 106 S HN 0.011 nan 8.310 nan 0.000 0.458 107 D N 1.016 121.432 120.400 0.026 0.000 2.379 107 D HA 0.251 4.891 4.640 -0.000 0.000 0.208 107 D C -0.706 175.620 176.300 0.043 0.000 1.065 107 D CA 0.220 54.232 54.000 0.020 0.000 0.848 107 D CB 0.398 41.212 40.800 0.024 0.000 0.949 107 D HN 0.452 nan 8.370 nan 0.000 0.509 108 D N 0.574 121.024 120.400 0.083 0.000 2.432 108 D HA 0.199 4.839 4.640 -0.000 0.000 0.265 108 D C -1.328 175.093 176.300 0.202 0.000 1.160 108 D CA -0.413 53.675 54.000 0.146 0.000 0.911 108 D CB 0.669 41.567 40.800 0.163 0.000 1.052 108 D HN -0.273 nan 8.370 nan 0.000 0.508 109 V N 4.195 124.175 119.914 0.110 0.000 2.495 109 V HA 0.486 4.605 4.120 -0.000 0.000 0.298 109 V C -2.026 174.146 176.094 0.130 0.000 1.031 109 V CA -1.944 60.404 62.300 0.081 0.000 0.871 109 V CB 1.814 33.638 31.823 0.001 0.000 0.988 109 V HN 0.408 nan 8.190 nan 0.000 0.432 110 P HA 0.270 nan 4.420 nan 0.000 0.261 110 P C -0.524 176.884 177.300 0.179 0.000 1.203 110 P CA 0.298 63.485 63.100 0.146 0.000 0.767 110 P CB 0.119 31.870 31.700 0.084 0.000 0.785 111 M N 0.998 120.680 119.600 0.137 0.000 2.603 111 M HA 0.655 5.135 4.480 -0.000 0.000 0.275 111 M C -1.918 174.438 176.300 0.094 0.000 1.226 111 M CA -1.058 54.324 55.300 0.136 0.000 0.870 111 M CB 1.886 34.573 32.600 0.145 0.000 1.716 111 M HN -0.149 nan 8.290 nan 0.000 0.482 112 V N 2.158 122.113 119.914 0.070 0.000 2.656 112 V HA 0.580 4.700 4.120 -0.000 0.000 0.307 112 V C -1.110 175.035 176.094 0.085 0.000 1.051 112 V CA -0.749 61.586 62.300 0.057 0.000 0.893 112 V CB 2.047 33.856 31.823 -0.023 0.000 0.999 112 V HN 0.815 nan 8.190 nan 0.000 0.426 113 L N 5.599 126.927 121.223 0.175 0.000 2.276 113 L HA 0.648 4.988 4.340 -0.000 0.000 0.286 113 L C -0.505 176.469 176.870 0.173 0.000 1.061 113 L CA 0.316 55.334 54.840 0.296 0.000 0.807 113 L CB 1.393 43.768 42.059 0.527 0.000 1.177 113 L HN 0.472 nan 8.230 nan 0.000 0.429 114 V N 4.923 124.881 119.914 0.074 0.000 2.407 114 V HA 0.620 4.739 4.120 -0.000 0.000 0.291 114 V C 0.558 176.432 176.094 -0.366 0.000 1.018 114 V CA -0.522 61.658 62.300 -0.200 0.000 0.842 114 V CB 1.271 32.954 31.823 -0.234 0.000 0.996 114 V HN 0.895 nan 8.190 nan 0.000 0.426 115 G N 2.729 111.226 108.800 -0.506 0.000 2.325 115 G HA2 0.484 4.444 3.960 -0.000 0.000 0.298 115 G HA3 0.484 4.444 3.960 -0.000 0.000 0.298 115 G C -0.587 173.992 174.900 -0.534 0.000 1.134 115 G CA -0.357 44.205 45.100 -0.896 0.000 0.876 115 G HN 0.651 nan 8.290 nan 0.000 0.452 116 N N 0.820 119.214 118.700 -0.510 0.000 2.321 116 N HA 0.311 5.051 4.740 -0.000 0.000 0.299 116 N C -0.612 174.800 175.510 -0.163 0.000 1.048 116 N CA -0.716 52.176 53.050 -0.263 0.000 0.836 116 N CB 1.748 40.112 38.487 -0.205 0.000 1.269 116 N HN 0.350 nan 8.380 nan 0.000 0.486 117 K N 3.329 123.663 120.400 -0.110 0.000 2.264 117 K HA 0.306 4.626 4.320 -0.000 0.000 0.277 117 K C -0.092 176.478 176.600 -0.050 0.000 1.067 117 K CA -0.571 55.678 56.287 -0.064 0.000 0.900 117 K CB 0.150 32.619 32.500 -0.053 0.000 1.124 117 K HN 0.725 nan 8.250 nan 0.000 0.469 118 C N 3.031 122.311 119.300 -0.033 0.000 2.527 118 C HA 0.120 4.580 4.460 -0.000 0.000 0.280 118 C C 0.776 175.757 174.990 -0.016 0.000 1.353 118 C CA -0.183 58.821 59.018 -0.023 0.000 1.749 118 C CB -0.725 27.008 27.740 -0.010 0.000 2.088 118 C HN 0.922 nan 8.230 nan 0.000 0.508 119 D N -0.456 119.938 120.400 -0.011 0.000 3.057 119 D HA 0.144 4.784 4.640 -0.000 0.000 0.328 119 D C -0.168 176.129 176.300 -0.006 0.000 1.317 119 D CA -0.491 53.504 54.000 -0.007 0.000 0.973 119 D CB 0.683 41.483 40.800 -0.001 0.000 1.424 119 D HN 0.071 nan 8.370 nan 0.000 0.569 120 L N 0.165 121.386 121.223 -0.004 0.000 2.611 120 L HA 0.363 4.703 4.340 -0.000 0.000 0.229 120 L C 1.268 178.139 176.870 0.001 0.000 1.137 120 L CA -0.203 54.636 54.840 -0.003 0.000 0.901 120 L CB -0.385 41.672 42.059 -0.003 0.000 1.098 120 L HN 0.358 nan 8.230 nan 0.000 0.456 121 A N 0.907 123.729 122.820 0.004 0.000 2.409 121 A HA 0.480 4.800 4.320 -0.000 0.000 0.246 121 A C 0.806 178.394 177.584 0.008 0.000 1.099 121 A CA 0.163 52.205 52.037 0.008 0.000 0.789 121 A CB 0.208 19.216 19.000 0.013 0.000 1.053 121 A HN 0.298 nan 8.150 nan 0.000 0.503 122 A N 0.637 123.462 122.820 0.008 0.000 2.520 122 A HA 0.414 4.734 4.320 -0.000 0.000 0.245 122 A C 0.877 178.467 177.584 0.009 0.000 1.072 122 A CA -0.058 51.983 52.037 0.007 0.000 0.761 122 A CB -0.125 18.878 19.000 0.006 0.000 1.004 122 A HN 0.924 nan 8.150 nan 0.000 0.499 123 R N 1.493 121.997 120.500 0.006 0.000 2.590 123 R HA 0.188 4.528 4.340 -0.000 0.000 0.274 123 R C 0.764 177.066 176.300 0.003 0.000 1.061 123 R CA 0.972 57.077 56.100 0.009 0.000 1.081 123 R CB 0.335 30.638 30.300 0.004 0.000 0.984 123 R HN 0.846 nan 8.270 nan 0.000 0.448 124 T N -0.553 114.004 114.554 0.006 0.000 3.016 124 T HA 0.184 4.534 4.350 -0.000 0.000 0.271 124 T C -0.062 174.605 174.700 -0.056 0.000 0.968 124 T CA -0.305 61.789 62.100 -0.011 0.000 0.891 124 T CB 0.553 69.427 68.868 0.011 0.000 1.149 124 T HN 0.214 nan 8.240 nan 0.000 0.524 125 V N 2.909 122.779 119.914 -0.074 0.000 2.350 125 V HA 0.473 4.593 4.120 -0.000 0.000 0.285 125 V C -0.668 175.335 176.094 -0.151 0.000 1.014 125 V CA -0.998 61.166 62.300 -0.226 0.000 0.831 125 V CB 1.567 33.178 31.823 -0.354 0.000 1.000 125 V HN 0.284 nan 8.190 nan 0.000 0.433 126 E N 2.286 122.383 120.200 -0.171 0.000 2.259 126 E HA 0.147 4.497 4.350 -0.000 0.000 0.281 126 E C 1.393 177.921 176.600 -0.119 0.000 1.037 126 E CA 0.237 56.574 56.400 -0.106 0.000 0.854 126 E CB 1.665 31.312 29.700 -0.087 0.000 1.051 126 E HN 0.710 nan 8.360 nan 0.000 0.409 127 S N 4.145 119.817 115.700 -0.047 0.000 2.426 127 S HA -0.367 4.103 4.470 -0.000 0.000 0.253 127 S C 1.891 176.411 174.600 -0.133 0.000 1.104 127 S CA 2.323 60.507 58.200 -0.028 0.000 1.158 127 S CB -0.018 63.208 63.200 0.043 0.000 1.043 127 S HN 0.499 nan 8.310 nan 0.000 0.443 128 R N 1.083 121.526 120.500 -0.095 0.000 2.103 128 R HA -0.074 4.266 4.340 -0.000 0.000 0.242 128 R C 2.560 178.775 176.300 -0.141 0.000 1.142 128 R CA 2.369 58.410 56.100 -0.099 0.000 0.960 128 R CB -1.145 29.116 30.300 -0.065 0.000 0.858 128 R HN 0.741 nan 8.270 nan 0.000 0.439 129 Q N -0.861 118.839 119.800 -0.166 0.000 2.014 129 Q HA -0.194 4.145 4.340 -0.000 0.000 0.207 129 Q C 2.092 178.003 176.000 -0.149 0.000 0.993 129 Q CA 2.264 57.965 55.803 -0.170 0.000 0.850 129 Q CB -0.353 28.207 28.738 -0.296 0.000 0.916 129 Q HN 0.499 nan 8.270 nan 0.000 0.417 130 A N 0.623 123.256 122.820 -0.312 0.000 1.877 130 A HA -0.239 4.081 4.320 -0.000 0.000 0.216 130 A C 2.042 179.377 177.584 -0.416 0.000 1.186 130 A CA 1.283 53.138 52.037 -0.304 0.000 0.620 130 A CB -0.521 18.102 19.000 -0.630 0.000 0.822 130 A HN 0.295 nan 8.150 nan 0.000 0.443 131 Q N 0.321 119.824 119.800 -0.496 0.000 2.029 131 Q HA -0.242 4.098 4.340 -0.000 0.000 0.209 131 Q C 1.685 177.615 176.000 -0.117 0.000 0.999 131 Q CA 2.056 57.712 55.803 -0.245 0.000 0.857 131 Q CB -0.714 27.948 28.738 -0.127 0.000 0.926 131 Q HN 0.662 nan 8.270 nan 0.000 0.415 132 D N 0.234 120.568 120.400 -0.110 0.000 2.123 132 D HA -0.138 4.502 4.640 -0.000 0.000 0.196 132 D C 2.078 178.301 176.300 -0.128 0.000 0.992 132 D CA 0.612 54.557 54.000 -0.091 0.000 0.833 132 D CB -0.220 40.531 40.800 -0.081 0.000 0.954 132 D HN 0.118 nan 8.370 nan 0.000 0.455 133 L N 0.935 122.078 121.223 -0.133 0.000 2.056 133 L HA -0.032 4.308 4.340 -0.000 0.000 0.207 133 L C 2.180 178.884 176.870 -0.277 0.000 1.078 133 L CA 1.679 56.354 54.840 -0.275 0.000 0.749 133 L CB -0.694 41.267 42.059 -0.163 0.000 0.901 133 L HN -0.041 nan 8.230 nan 0.000 0.433 134 A N -0.318 122.487 122.820 -0.025 0.000 1.940 134 A HA -0.271 4.049 4.320 -0.000 0.000 0.219 134 A C 2.548 180.185 177.584 0.088 0.000 1.176 134 A CA 1.944 54.066 52.037 0.142 0.000 0.631 134 A CB -0.682 18.455 19.000 0.228 0.000 0.814 134 A HN 0.531 nan 8.150 nan 0.000 0.446 135 R N 0.256 120.762 120.500 0.010 0.000 2.092 135 R HA -0.118 4.222 4.340 -0.000 0.000 0.231 135 R C 2.430 178.721 176.300 -0.015 0.000 1.119 135 R CA 1.859 57.967 56.100 0.013 0.000 0.970 135 R CB -0.309 29.988 30.300 -0.005 0.000 0.864 135 R HN 0.643 nan 8.270 nan 0.000 0.440 136 S N -0.474 115.159 115.700 -0.112 0.000 2.382 136 S HA -0.156 4.313 4.470 -0.000 0.000 0.228 136 S C 1.620 176.199 174.600 -0.035 0.000 1.027 136 S CA 0.836 58.954 58.200 -0.136 0.000 0.991 136 S CB -0.471 62.558 63.200 -0.285 0.000 0.823 136 S HN 0.403 nan 8.310 nan 0.000 0.469 137 Y N 2.178 122.499 120.300 0.035 0.000 2.516 137 Y HA 0.341 4.891 4.550 -0.000 0.000 0.291 137 Y C 2.104 178.034 175.900 0.049 0.000 1.131 137 Y CA -0.604 57.524 58.100 0.047 0.000 1.281 137 Y CB -0.965 37.532 38.460 0.061 0.000 1.013 137 Y HN 0.460 nan 8.280 nan 0.000 0.554 138 G N 1.237 110.149 108.800 0.185 0.000 2.198 138 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.257 138 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.257 138 G C 0.074 175.059 174.900 0.141 0.000 1.042 138 G CA 0.426 45.604 45.100 0.130 0.000 0.791 138 G HN 0.505 nan 8.290 nan 0.000 0.502 139 I N -3.395 117.282 120.570 0.178 0.000 2.892 139 I HA 0.844 5.014 4.170 -0.000 0.000 0.306 139 I C -2.542 173.676 176.117 0.168 0.000 1.078 139 I CA -3.421 57.977 61.300 0.163 0.000 1.032 139 I CB 2.019 40.126 38.000 0.179 0.000 1.229 139 I HN -0.121 nan 8.210 nan 0.000 0.435 140 P HA 0.150 nan 4.420 nan 0.000 0.272 140 P C -1.756 175.666 177.300 0.203 0.000 1.230 140 P CA 0.239 63.423 63.100 0.139 0.000 0.788 140 P CB 0.193 31.942 31.700 0.081 0.000 0.949 141 Y N 2.116 122.461 120.300 0.076 0.000 2.391 141 Y HA 0.654 5.204 4.550 -0.000 0.000 0.341 141 Y C -1.260 174.669 175.900 0.048 0.000 0.965 141 Y CA -0.852 57.302 58.100 0.090 0.000 1.067 141 Y CB 1.037 39.569 38.460 0.120 0.000 1.199 141 Y HN 0.194 nan 8.280 nan 0.000 0.450 142 I N 5.342 125.461 120.570 -0.752 0.000 2.582 142 I HA 0.366 4.536 4.170 -0.000 0.000 0.292 142 I C -0.916 174.682 176.117 -0.866 0.000 1.066 142 I CA -0.924 60.003 61.300 -0.621 0.000 1.053 142 I CB 2.361 40.171 38.000 -0.317 0.000 1.241 142 I HN 0.596 nan 8.210 nan 0.000 0.421 143 E N 3.416 123.260 120.200 -0.594 0.000 2.179 143 E HA 0.584 4.934 4.350 -0.000 0.000 0.275 143 E C -0.921 175.533 176.600 -0.243 0.000 0.945 143 E CA -0.414 55.747 56.400 -0.397 0.000 0.792 143 E CB 2.026 31.627 29.700 -0.165 0.000 1.125 143 E HN 0.715 nan 8.360 nan 0.000 0.397 144 T N -0.724 113.704 114.554 -0.211 0.000 2.865 144 T HA 0.461 4.811 4.350 -0.000 0.000 0.294 144 T C -0.413 174.218 174.700 -0.116 0.000 1.119 144 T CA -0.848 61.162 62.100 -0.150 0.000 1.007 144 T CB 1.676 70.457 68.868 -0.146 0.000 1.225 144 T HN 0.195 nan 8.240 nan 0.000 0.515 145 S N -0.148 115.500 115.700 -0.087 0.000 2.235 145 S HA 0.536 5.006 4.470 -0.000 0.000 0.152 145 S C 1.552 176.117 174.600 -0.059 0.000 1.649 145 S CA 0.005 58.165 58.200 -0.068 0.000 1.277 145 S CB -0.709 62.457 63.200 -0.056 0.000 1.299 145 S HN 1.129 nan 8.310 nan 0.000 0.388 146 A N 3.450 126.236 122.820 -0.057 0.000 2.001 146 A HA -0.213 4.107 4.320 -0.000 0.000 0.224 146 A C 2.191 179.751 177.584 -0.040 0.000 1.203 146 A CA 1.774 53.788 52.037 -0.040 0.000 0.667 146 A CB -0.413 18.567 19.000 -0.033 0.000 0.823 146 A HN 0.610 nan 8.150 nan 0.000 0.473 147 K N -0.813 119.561 120.400 -0.043 0.000 2.155 147 K HA -0.062 4.258 4.320 -0.000 0.000 0.203 147 K C 1.795 178.368 176.600 -0.044 0.000 1.052 147 K CA 1.648 57.909 56.287 -0.042 0.000 0.948 147 K CB -0.772 31.706 32.500 -0.037 0.000 0.728 147 K HN 0.761 nan 8.250 nan 0.000 0.448 148 T N -2.158 112.368 114.554 -0.046 0.000 3.163 148 T HA 0.241 4.591 4.350 -0.000 0.000 0.252 148 T C 0.588 175.250 174.700 -0.062 0.000 1.056 148 T CA -0.378 61.693 62.100 -0.049 0.000 0.947 148 T CB 0.049 68.892 68.868 -0.042 0.000 1.016 148 T HN 0.190 nan 8.240 nan 0.000 0.554 149 R N -0.128 120.333 120.500 -0.064 0.000 3.953 149 R HA -0.182 4.158 4.340 -0.000 0.000 0.448 149 R C -0.232 176.018 176.300 -0.084 0.000 1.016 149 R CA 1.321 57.372 56.100 -0.082 0.000 1.398 149 R CB -1.820 28.395 30.300 -0.140 0.000 2.021 149 R HN 0.598 nan 8.270 nan 0.000 0.538 150 Q N 0.232 119.988 119.800 -0.073 0.000 2.311 150 Q HA 0.281 4.621 4.340 -0.000 0.000 0.272 150 Q C 1.387 177.338 176.000 -0.081 0.000 1.012 150 Q CA 0.870 56.628 55.803 -0.074 0.000 0.891 150 Q CB 0.899 29.599 28.738 -0.063 0.000 1.201 150 Q HN 0.422 nan 8.270 nan 0.000 0.391 151 G N 1.212 109.958 108.800 -0.090 0.000 2.304 151 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.252 151 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.252 151 G C 0.888 175.732 174.900 -0.093 0.000 1.014 151 G CA 0.337 45.375 45.100 -0.103 0.000 0.619 151 G HN 0.489 nan 8.290 nan 0.000 0.525 152 V N 0.763 120.643 119.914 -0.057 0.000 2.282 152 V HA -0.224 3.896 4.120 -0.000 0.000 0.249 152 V C 2.513 178.656 176.094 0.080 0.000 1.057 152 V CA 3.003 65.324 62.300 0.035 0.000 1.032 152 V CB -0.549 31.310 31.823 0.060 0.000 0.645 152 V HN 0.615 nan 8.190 nan 0.000 0.447 153 E N -0.490 119.653 120.200 -0.096 0.000 2.072 153 E HA -0.256 4.094 4.350 -0.000 0.000 0.191 153 E C 2.059 178.452 176.600 -0.344 0.000 0.985 153 E CA 1.346 57.544 56.400 -0.336 0.000 0.801 153 E CB -0.181 29.185 29.700 -0.558 0.000 0.750 153 E HN 0.608 nan 8.360 nan 0.000 0.452 154 D N 0.332 120.604 120.400 -0.213 0.000 2.106 154 D HA -0.179 4.461 4.640 -0.000 0.000 0.191 154 D C 1.858 178.124 176.300 -0.056 0.000 0.997 154 D CA 1.700 55.628 54.000 -0.120 0.000 0.834 154 D CB -0.221 40.517 40.800 -0.104 0.000 0.956 154 D HN 0.163 nan 8.370 nan 0.000 0.448 155 A N -0.525 122.238 122.820 -0.095 0.000 1.884 155 A HA -0.201 4.118 4.320 -0.000 0.000 0.219 155 A C 2.351 179.824 177.584 -0.185 0.000 1.197 155 A CA 1.687 53.616 52.037 -0.179 0.000 0.637 155 A CB -1.264 17.563 19.000 -0.289 0.000 0.827 155 A HN 0.337 nan 8.150 nan 0.000 0.450 156 F N -1.936 118.023 119.950 0.015 0.000 2.098 156 F HA -0.086 4.441 4.527 -0.000 0.000 0.294 156 F C 2.356 178.275 175.800 0.198 0.000 1.107 156 F CA 1.439 59.499 58.000 0.100 0.000 1.234 156 F CB -0.745 38.342 39.000 0.145 0.000 1.002 156 F HN 0.239 nan 8.300 nan 0.000 0.472 157 Y N 0.447 120.826 120.300 0.132 0.000 2.128 157 Y HA -0.226 4.324 4.550 -0.000 0.000 0.284 157 Y C 2.731 178.623 175.900 -0.013 0.000 1.154 157 Y CA 1.352 59.478 58.100 0.043 0.000 1.149 157 Y CB -1.799 36.684 38.460 0.037 0.000 0.976 157 Y HN 0.000 nan 8.280 nan 0.000 0.505 158 T N 0.781 115.425 114.554 0.151 0.000 2.699 158 T HA -0.229 4.121 4.350 -0.000 0.000 0.268 158 T C 2.049 176.758 174.700 0.015 0.000 1.036 158 T CA 1.620 63.753 62.100 0.056 0.000 1.147 158 T CB -0.728 68.149 68.868 0.015 0.000 0.862 158 T HN 0.198 nan 8.240 nan 0.000 0.446 159 L N 1.151 122.373 121.223 -0.002 0.000 2.017 159 L HA -0.014 4.326 4.340 -0.000 0.000 0.208 159 L C 2.474 179.290 176.870 -0.089 0.000 1.073 159 L CA 1.458 56.277 54.840 -0.034 0.000 0.745 159 L CB -0.853 41.175 42.059 -0.053 0.000 0.894 159 L HN 0.078 nan 8.230 nan 0.000 0.432 160 V N 0.314 120.147 119.914 -0.136 0.000 2.324 160 V HA -0.343 3.777 4.120 -0.000 0.000 0.250 160 V C 2.774 178.679 176.094 -0.315 0.000 1.060 160 V CA 2.218 64.287 62.300 -0.386 0.000 1.042 160 V CB -0.741 30.820 31.823 -0.437 0.000 0.650 160 V HN 0.490 nan 8.190 nan 0.000 0.450 161 R N -0.410 120.004 120.500 -0.143 0.000 2.105 161 R HA -0.158 4.182 4.340 -0.000 0.000 0.239 161 R C 2.300 178.577 176.300 -0.039 0.000 1.135 161 R CA 1.388 57.444 56.100 -0.072 0.000 0.967 161 R CB -0.386 29.907 30.300 -0.013 0.000 0.861 161 R HN 0.545 nan 8.270 nan 0.000 0.442 162 E N 0.967 121.152 120.200 -0.025 0.000 2.058 162 E HA -0.177 4.173 4.350 -0.000 0.000 0.194 162 E C 2.138 178.766 176.600 0.045 0.000 0.997 162 E CA 1.122 57.537 56.400 0.025 0.000 0.801 162 E CB -0.295 29.429 29.700 0.040 0.000 0.746 162 E HN 0.373 nan 8.360 nan 0.000 0.450 163 I N 0.807 121.362 120.570 -0.024 0.000 2.127 163 I HA -0.320 3.850 4.170 -0.000 0.000 0.241 163 I C 2.668 178.826 176.117 0.069 0.000 1.075 163 I CA 1.359 62.660 61.300 0.001 0.000 1.334 163 I CB -0.304 37.635 38.000 -0.102 0.000 1.040 163 I HN 0.041 nan 8.210 nan 0.000 0.405 164 R N 0.432 120.935 120.500 0.004 0.000 2.083 164 R HA -0.176 4.164 4.340 -0.000 0.000 0.237 164 R C 1.736 178.088 176.300 0.086 0.000 1.137 164 R CA 1.227 57.369 56.100 0.070 0.000 0.951 164 R CB -0.275 30.041 30.300 0.026 0.000 0.851 164 R HN 0.488 nan 8.270 nan 0.000 0.434 165 Q N 0.077 119.918 119.800 0.068 0.000 2.253 165 Q HA 0.012 4.352 4.340 -0.000 0.000 0.210 165 Q C 0.040 176.091 176.000 0.084 0.000 0.907 165 Q CA -0.115 55.726 55.803 0.064 0.000 0.948 165 Q CB 0.216 28.979 28.738 0.041 0.000 1.033 165 Q HN 0.340 nan 8.270 nan 0.000 0.471 166 H N 0.000 119.091 119.070 0.035 0.000 2.539 166 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 166 H CA 0.000 56.072 56.048 0.040 0.000 1.023 166 H CB 0.000 29.791 29.762 0.049 0.000 1.292 166 H HN 0.000 nan 8.280 nan 0.000 0.496