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 1vqo_1_P DATA FIRST_RESID 1 DATA SEQUENCE TDLSAQKRLA ADVLDVGKNR VWFNPERQGD IADAITREDV RELVDEGAIQ DATA SEQUENCE AKDKKGNSRG RARERQKKRA YGHQKGAGSR KGKAGARQNS KEDWESRIRA DATA SEQUENCE QRTKLRELRD EGTLSSSQYR DLYDKAGGGE FDSVADLERY IDA 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.702 174.700 0.003 0.000 1.109 1 T CA 0.000 62.096 62.100 -0.006 0.000 1.349 1 T CB 0.000 68.861 68.868 -0.012 0.000 0.612 2 D N 2.192 122.597 120.400 0.007 0.000 2.542 2 D HA 0.374 5.014 4.640 -0.000 0.000 0.252 2 D C 0.330 176.651 176.300 0.035 0.000 1.222 2 D CA -0.624 53.387 54.000 0.018 0.000 0.895 2 D CB 1.313 42.120 40.800 0.013 0.000 1.207 2 D HN 0.632 nan 8.370 nan 0.000 0.558 3 L N 2.691 123.955 121.223 0.068 0.000 2.818 3 L HA 0.070 4.410 4.340 -0.000 0.000 0.243 3 L C 2.087 179.058 176.870 0.169 0.000 1.185 3 L CA -0.121 54.801 54.840 0.136 0.000 0.988 3 L CB 0.067 42.270 42.059 0.240 0.000 1.292 3 L HN 0.252 nan 8.230 nan 0.000 0.519 4 S N 0.385 116.135 115.700 0.082 0.000 2.399 4 S HA -0.161 4.309 4.470 -0.000 0.000 0.231 4 S C 2.152 176.790 174.600 0.065 0.000 1.022 4 S CA 0.918 59.149 58.200 0.053 0.000 0.983 4 S CB -0.121 63.091 63.200 0.020 0.000 0.803 4 S HN 0.412 nan 8.310 nan 0.000 0.480 5 A N 1.615 124.475 122.820 0.066 0.000 1.898 5 A HA -0.044 4.276 4.320 -0.000 0.000 0.216 5 A C 2.295 179.934 177.584 0.092 0.000 1.181 5 A CA 1.438 53.510 52.037 0.058 0.000 0.620 5 A CB -0.789 18.234 19.000 0.038 0.000 0.819 5 A HN 0.481 nan 8.150 nan 0.000 0.442 6 Q N 0.098 119.976 119.800 0.131 0.000 2.124 6 Q HA -0.108 4.232 4.340 -0.000 0.000 0.202 6 Q C 2.025 178.250 176.000 0.376 0.000 0.977 6 Q CA 1.462 57.373 55.803 0.180 0.000 0.850 6 Q CB -0.145 28.640 28.738 0.078 0.000 0.901 6 Q HN 0.408 nan 8.270 nan 0.000 0.429 7 K N 0.321 120.941 120.400 0.367 0.000 2.063 7 K HA -0.157 4.163 4.320 -0.000 0.000 0.208 7 K C 2.004 178.648 176.600 0.074 0.000 1.048 7 K CA 1.286 57.636 56.287 0.104 0.000 0.928 7 K CB -0.256 32.161 32.500 -0.138 0.000 0.713 7 K HN 0.203 nan 8.250 nan 0.000 0.442 8 R N 0.848 121.389 120.500 0.069 0.000 2.075 8 R HA -0.041 4.299 4.340 -0.000 0.000 0.232 8 R C 2.371 178.708 176.300 0.060 0.000 1.126 8 R CA 0.947 57.074 56.100 0.045 0.000 0.963 8 R CB -0.150 30.170 30.300 0.034 0.000 0.858 8 R HN 0.096 nan 8.270 nan 0.000 0.435 9 L N 0.088 121.361 121.223 0.083 0.000 2.156 9 L HA -0.038 4.302 4.340 -0.000 0.000 0.208 9 L C 2.672 179.596 176.870 0.089 0.000 1.095 9 L CA 1.035 55.918 54.840 0.072 0.000 0.770 9 L CB -0.463 41.633 42.059 0.062 0.000 0.914 9 L HN 0.300 nan 8.230 nan 0.000 0.439 10 A N 0.177 123.085 122.820 0.146 0.000 1.930 10 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 10 A C 2.542 180.192 177.584 0.110 0.000 1.175 10 A CA 1.499 53.638 52.037 0.170 0.000 0.627 10 A CB -0.573 18.638 19.000 0.352 0.000 0.815 10 A HN 0.368 nan 8.150 nan 0.000 0.443 11 A N -0.154 122.712 122.820 0.077 0.000 1.933 11 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 11 A C 1.813 179.421 177.584 0.040 0.000 1.175 11 A CA 2.153 54.216 52.037 0.043 0.000 0.628 11 A CB -0.618 18.392 19.000 0.018 0.000 0.814 11 A HN 0.601 nan 8.150 nan 0.000 0.444 12 D N -1.256 119.169 120.400 0.042 0.000 2.137 12 D HA -0.086 4.554 4.640 -0.000 0.000 0.202 12 D C 1.769 178.091 176.300 0.036 0.000 0.970 12 D CA 1.191 55.212 54.000 0.034 0.000 0.837 12 D CB 0.012 40.830 40.800 0.030 0.000 0.981 12 D HN 0.119 nan 8.370 nan 0.000 0.475 13 V N 0.100 120.042 119.914 0.045 0.000 2.548 13 V HA -0.043 4.077 4.120 -0.000 0.000 0.249 13 V C 1.774 177.895 176.094 0.045 0.000 1.055 13 V CA 1.268 63.593 62.300 0.043 0.000 1.065 13 V CB -0.263 31.588 31.823 0.047 0.000 0.681 13 V HN 0.300 nan 8.190 nan 0.000 0.462 14 L N 0.092 121.347 121.223 0.054 0.000 2.591 14 L HA 0.231 4.571 4.340 -0.000 0.000 0.228 14 L C 1.030 177.924 176.870 0.039 0.000 1.133 14 L CA 0.889 55.760 54.840 0.053 0.000 0.880 14 L CB -0.457 41.644 42.059 0.071 0.000 1.033 14 L HN 0.517 nan 8.230 nan 0.000 0.450 15 D N 0.393 120.813 120.400 0.033 0.000 2.697 15 D HA -0.170 4.471 4.640 -0.000 0.000 0.238 15 D C -0.875 175.438 176.300 0.022 0.000 1.152 15 D CA 0.337 54.352 54.000 0.025 0.000 0.666 15 D CB -0.489 40.323 40.800 0.021 0.000 1.037 15 D HN -0.011 nan 8.370 nan 0.000 0.423 16 V N -0.449 119.479 119.914 0.024 0.000 3.188 16 V HA 0.807 4.927 4.120 -0.000 0.000 0.305 16 V C 1.280 177.382 176.094 0.013 0.000 1.232 16 V CA -0.695 61.617 62.300 0.019 0.000 1.043 16 V CB 2.043 33.881 31.823 0.025 0.000 1.068 16 V HN 0.318 nan 8.190 nan 0.000 0.439 17 G N 0.568 109.372 108.800 0.007 0.000 2.432 17 G HA2 0.223 4.183 3.960 -0.000 0.000 0.239 17 G HA3 0.223 4.183 3.960 -0.000 0.000 0.239 17 G C 0.570 175.464 174.900 -0.009 0.000 1.291 17 G CA -0.161 44.939 45.100 -0.000 0.000 0.863 17 G HN 0.860 nan 8.290 nan 0.000 0.560 18 K N 1.333 121.722 120.400 -0.018 0.000 2.152 18 K HA -0.107 4.213 4.320 -0.000 0.000 0.206 18 K C 1.823 178.386 176.600 -0.062 0.000 1.048 18 K CA 1.108 57.369 56.287 -0.043 0.000 0.933 18 K CB 0.041 32.515 32.500 -0.044 0.000 0.721 18 K HN 0.420 nan 8.250 nan 0.000 0.447 19 N N 0.832 119.508 118.700 -0.040 0.000 2.571 19 N HA -0.072 4.668 4.740 -0.000 0.000 0.189 19 N C 0.963 176.460 175.510 -0.023 0.000 1.154 19 N CA 0.709 53.737 53.050 -0.037 0.000 0.907 19 N CB 0.212 38.685 38.487 -0.022 0.000 0.977 19 N HN 0.227 nan 8.380 nan 0.000 0.449 20 R N 0.189 120.680 120.500 -0.015 0.000 2.437 20 R HA 0.116 4.456 4.340 -0.000 0.000 0.257 20 R C 0.384 176.703 176.300 0.030 0.000 0.927 20 R CA -0.106 56.000 56.100 0.010 0.000 1.078 20 R CB 0.855 31.163 30.300 0.013 0.000 1.161 20 R HN -0.033 nan 8.270 nan 0.000 0.529 21 V N -0.668 119.238 119.914 -0.012 0.000 2.546 21 V HA 0.339 4.459 4.120 -0.000 0.000 0.284 21 V C -1.059 175.036 176.094 0.001 0.000 1.050 21 V CA -0.722 61.583 62.300 0.007 0.000 0.981 21 V CB 1.106 32.893 31.823 -0.061 0.000 0.990 21 V HN 0.307 nan 8.190 nan 0.000 0.474 22 W N 7.022 128.294 121.300 -0.048 0.000 2.532 22 W HA 0.721 5.381 4.660 0.000 0.000 0.321 22 W C -1.651 175.005 176.519 0.228 0.000 1.037 22 W CA -1.190 56.156 57.345 0.003 0.000 1.220 22 W CB 1.718 31.197 29.460 0.032 0.000 1.361 22 W HN 0.526 nan 8.180 nan 0.000 0.468 23 F N 5.899 125.495 119.950 -0.590 0.000 2.411 23 F HA 0.197 4.724 4.527 -0.000 0.000 0.352 23 F C 0.664 175.725 175.800 -1.232 0.000 1.123 23 F CA -1.771 55.846 58.000 -0.638 0.000 1.044 23 F CB 0.779 39.572 39.000 -0.345 0.000 1.135 23 F HN 0.340 nan 8.300 nan 0.000 0.461 24 N N 5.722 123.802 118.700 -1.033 0.000 2.414 24 N HA -0.007 4.733 4.740 -0.000 0.000 0.268 24 N C -1.750 173.508 175.510 -0.421 0.000 1.286 24 N CA -0.908 51.583 53.050 -0.931 0.000 0.896 24 N CB 1.169 39.493 38.487 -0.270 0.000 1.093 24 N HN 0.218 nan 8.380 nan 0.000 0.480 25 P HA -0.139 nan 4.420 nan 0.000 0.217 25 P C 0.130 177.382 177.300 -0.080 0.000 1.151 25 P CA 1.457 64.474 63.100 -0.138 0.000 0.849 25 P CB 0.228 31.897 31.700 -0.052 0.000 0.787 26 E N -1.141 119.027 120.200 -0.053 0.000 2.494 26 E HA 0.040 4.390 4.350 -0.000 0.000 0.193 26 E C 0.727 177.300 176.600 -0.044 0.000 1.074 26 E CA 0.144 56.528 56.400 -0.028 0.000 0.867 26 E CB -0.049 29.655 29.700 0.007 0.000 0.924 26 E HN 0.272 nan 8.360 nan 0.000 0.502 27 R N 0.248 120.699 120.500 -0.081 0.000 2.668 27 R HA 0.148 4.488 4.340 -0.000 0.000 0.435 27 R C 0.819 177.047 176.300 -0.120 0.000 1.059 27 R CA -0.027 56.019 56.100 -0.090 0.000 1.073 27 R CB 0.424 30.669 30.300 -0.093 0.000 1.401 27 R HN 0.128 nan 8.270 nan 0.000 0.590 28 Q N 0.024 119.765 119.800 -0.098 0.000 2.124 28 Q HA -0.091 4.249 4.340 -0.000 0.000 0.202 28 Q C 2.007 177.956 176.000 -0.085 0.000 0.977 28 Q CA 1.721 57.469 55.803 -0.092 0.000 0.850 28 Q CB 0.037 28.742 28.738 -0.054 0.000 0.901 28 Q HN 0.456 nan 8.270 nan 0.000 0.429 29 G N 1.388 110.148 108.800 -0.067 0.000 2.421 29 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.216 29 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.216 29 G C 1.013 175.872 174.900 -0.068 0.000 1.171 29 G CA 1.007 46.074 45.100 -0.056 0.000 0.775 29 G HN 0.239 nan 8.290 nan 0.000 0.543 30 D N 0.682 121.034 120.400 -0.080 0.000 2.117 30 D HA -0.053 4.587 4.640 -0.000 0.000 0.198 30 D C 2.605 178.833 176.300 -0.119 0.000 0.982 30 D CA 0.540 54.489 54.000 -0.085 0.000 0.828 30 D CB -0.084 40.669 40.800 -0.079 0.000 0.967 30 D HN 0.359 nan 8.370 nan 0.000 0.464 31 I N 1.511 121.976 120.570 -0.176 0.000 2.286 31 I HA -0.220 3.950 4.170 -0.000 0.000 0.248 31 I C 2.533 178.538 176.117 -0.186 0.000 1.115 31 I CA 0.805 61.947 61.300 -0.263 0.000 1.392 31 I CB -0.261 37.460 38.000 -0.464 0.000 1.065 31 I HN -0.099 nan 8.210 nan 0.000 0.418 32 A N 0.295 123.039 122.820 -0.126 0.000 2.019 32 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 32 A C 1.771 179.319 177.584 -0.061 0.000 1.164 32 A CA 1.725 53.717 52.037 -0.075 0.000 0.644 32 A CB -0.425 18.544 19.000 -0.052 0.000 0.805 32 A HN 0.363 nan 8.150 nan 0.000 0.449 33 D N 0.056 120.416 120.400 -0.066 0.000 2.355 33 D HA 0.201 4.841 4.640 -0.000 0.000 0.218 33 D C 0.809 177.079 176.300 -0.051 0.000 1.004 33 D CA 0.792 54.762 54.000 -0.050 0.000 0.880 33 D CB -0.164 40.609 40.800 -0.045 0.000 0.911 33 D HN 0.395 nan 8.370 nan 0.000 0.528 34 A N 1.187 123.965 122.820 -0.071 0.000 2.444 34 A HA 0.182 4.502 4.320 -0.000 0.000 0.273 34 A C 1.032 178.590 177.584 -0.043 0.000 1.136 34 A CA -0.101 51.897 52.037 -0.066 0.000 0.799 34 A CB 0.091 19.030 19.000 -0.101 0.000 1.081 34 A HN -0.039 nan 8.150 nan 0.000 0.509 35 I N 1.863 122.416 120.570 -0.028 0.000 3.194 35 I HA 0.030 4.200 4.170 -0.000 0.000 0.271 35 I C 1.628 177.740 176.117 -0.009 0.000 1.150 35 I CA 1.482 62.773 61.300 -0.016 0.000 1.440 35 I CB -1.389 36.604 38.000 -0.013 0.000 1.276 35 I HN 0.673 nan 8.210 nan 0.000 0.457 36 T N -1.274 113.274 114.554 -0.010 0.000 2.912 36 T HA 0.376 4.726 4.350 -0.000 0.000 0.280 36 T C 1.121 175.820 174.700 -0.002 0.000 0.989 36 T CA -0.488 61.610 62.100 -0.004 0.000 0.995 36 T CB 1.883 70.749 68.868 -0.004 0.000 1.077 36 T HN 0.008 nan 8.240 nan 0.000 0.531 37 R N -0.051 120.452 120.500 0.005 0.000 2.120 37 R HA -0.052 4.288 4.340 -0.000 0.000 0.234 37 R C 2.306 178.610 176.300 0.006 0.000 1.123 37 R CA 1.269 57.375 56.100 0.010 0.000 0.975 37 R CB -0.279 30.029 30.300 0.014 0.000 0.866 37 R HN 0.755 nan 8.270 nan 0.000 0.446 38 E N 0.958 121.159 120.200 0.002 0.000 2.072 38 E HA -0.170 4.180 4.350 -0.000 0.000 0.191 38 E C 1.194 177.791 176.600 -0.006 0.000 0.985 38 E CA 1.463 57.863 56.400 -0.000 0.000 0.801 38 E CB -0.107 29.593 29.700 -0.001 0.000 0.750 38 E HN 0.164 nan 8.360 nan 0.000 0.452 39 D N -0.565 119.827 120.400 -0.013 0.000 2.144 39 D HA -0.122 4.518 4.640 -0.000 0.000 0.199 39 D C 1.933 178.214 176.300 -0.032 0.000 0.984 39 D CA 1.084 55.069 54.000 -0.024 0.000 0.834 39 D CB -0.033 40.749 40.800 -0.031 0.000 0.955 39 D HN 0.129 nan 8.370 nan 0.000 0.465 40 V N 1.073 120.973 119.914 -0.023 0.000 2.379 40 V HA -0.184 3.936 4.120 -0.000 0.000 0.245 40 V C 2.448 178.540 176.094 -0.002 0.000 1.044 40 V CA 1.373 63.660 62.300 -0.022 0.000 1.036 40 V CB -0.330 31.497 31.823 0.006 0.000 0.664 40 V HN 0.122 nan 8.190 nan 0.000 0.453 41 R N -0.171 120.334 120.500 0.007 0.000 2.096 41 R HA -0.189 4.151 4.340 -0.000 0.000 0.235 41 R C 2.320 178.625 176.300 0.010 0.000 1.127 41 R CA 1.601 57.710 56.100 0.015 0.000 0.968 41 R CB -0.280 30.029 30.300 0.014 0.000 0.861 41 R HN 0.600 nan 8.270 nan 0.000 0.440 42 E N 0.927 121.126 120.200 -0.001 0.000 2.031 42 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 42 E C 1.926 178.523 176.600 -0.005 0.000 0.994 42 E CA 1.011 57.408 56.400 -0.004 0.000 0.800 42 E CB 0.003 29.695 29.700 -0.012 0.000 0.752 42 E HN 0.249 nan 8.360 nan 0.000 0.447 43 L N 0.219 121.431 121.223 -0.020 0.000 2.275 43 L HA -0.140 4.200 4.340 -0.000 0.000 0.215 43 L C 2.243 179.117 176.870 0.008 0.000 1.119 43 L CA 0.208 55.032 54.840 -0.027 0.000 0.790 43 L CB -0.012 41.997 42.059 -0.083 0.000 0.919 43 L HN 0.095 nan 8.230 nan 0.000 0.443 44 V N -0.520 119.408 119.914 0.024 0.000 2.323 44 V HA -0.239 3.881 4.120 -0.000 0.000 0.244 44 V C 2.015 178.140 176.094 0.052 0.000 1.041 44 V CA 1.716 64.050 62.300 0.056 0.000 1.025 44 V CB -0.387 31.470 31.823 0.058 0.000 0.656 44 V HN 0.432 nan 8.190 nan 0.000 0.451 45 D N 0.032 120.452 120.400 0.033 0.000 2.178 45 D HA -0.177 4.463 4.640 -0.000 0.000 0.201 45 D C 2.061 178.379 176.300 0.031 0.000 0.980 45 D CA 1.158 55.175 54.000 0.028 0.000 0.842 45 D CB -0.132 40.679 40.800 0.019 0.000 0.948 45 D HN 0.556 nan 8.370 nan 0.000 0.472 46 E N -0.214 120.004 120.200 0.029 0.000 2.347 46 E HA 0.037 4.387 4.350 -0.000 0.000 0.196 46 E C 1.317 177.950 176.600 0.055 0.000 1.008 46 E CA 0.505 56.925 56.400 0.032 0.000 0.852 46 E CB 0.110 29.822 29.700 0.020 0.000 0.783 46 E HN 0.332 nan 8.360 nan 0.000 0.505 47 G N 0.441 109.286 108.800 0.075 0.000 2.159 47 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.256 47 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.256 47 G C 0.994 176.018 174.900 0.206 0.000 0.977 47 G CA 0.388 45.559 45.100 0.119 0.000 0.652 47 G HN 0.423 nan 8.290 nan 0.000 0.531 48 A N -0.750 122.156 122.820 0.144 0.000 2.066 48 A HA 0.559 4.879 4.320 -0.000 0.000 0.218 48 A C 1.089 178.767 177.584 0.157 0.000 1.157 48 A CA 1.282 53.393 52.037 0.124 0.000 0.670 48 A CB 0.041 19.037 19.000 -0.006 0.000 0.804 48 A HN 0.823 nan 8.150 nan 0.000 0.453 49 I N -0.190 120.497 120.570 0.196 0.000 2.466 49 I HA 0.351 4.521 4.170 -0.000 0.000 0.289 49 I C -0.762 175.559 176.117 0.340 0.000 1.026 49 I CA -0.365 61.110 61.300 0.291 0.000 1.078 49 I CB 1.890 39.987 38.000 0.162 0.000 1.249 49 I HN 0.266 nan 8.210 nan 0.000 0.429 50 Q N 3.828 123.905 119.800 0.461 0.000 2.501 50 Q HA 0.775 5.115 4.340 -0.000 0.000 0.288 50 Q C -1.146 174.996 176.000 0.237 0.000 1.051 50 Q CA -1.051 54.923 55.803 0.286 0.000 0.788 50 Q CB 2.896 31.748 28.738 0.190 0.000 1.469 50 Q HN 0.728 nan 8.270 nan 0.000 0.416 51 A N 1.466 124.359 122.820 0.123 0.000 2.271 51 A HA 0.488 4.808 4.320 -0.000 0.000 0.317 51 A C -0.653 176.955 177.584 0.040 0.000 1.245 51 A CA -0.434 51.655 52.037 0.086 0.000 0.857 51 A CB 0.595 19.630 19.000 0.059 0.000 1.175 51 A HN 0.568 nan 8.150 nan 0.000 0.512 52 K N 1.738 122.163 120.400 0.042 0.000 2.319 52 K HA 0.172 4.492 4.320 -0.000 0.000 0.265 52 K C -0.425 176.172 176.600 -0.005 0.000 1.000 52 K CA -0.039 56.247 56.287 -0.001 0.000 0.943 52 K CB 0.398 32.910 32.500 0.019 0.000 0.950 52 K HN 0.714 nan 8.250 nan 0.000 0.485 53 D N 2.224 122.611 120.400 -0.021 0.000 2.304 53 D HA 0.062 4.702 4.640 -0.000 0.000 0.247 53 D C -0.361 175.934 176.300 -0.009 0.000 1.089 53 D CA -0.085 53.906 54.000 -0.015 0.000 0.910 53 D CB 1.030 41.816 40.800 -0.023 0.000 1.199 53 D HN 0.430 nan 8.370 nan 0.000 0.426 54 K N 0.107 120.504 120.400 -0.005 0.000 2.118 54 K HA 0.371 4.691 4.320 -0.000 0.000 0.267 54 K C 0.058 176.655 176.600 -0.005 0.000 0.991 54 K CA -0.872 55.413 56.287 -0.003 0.000 0.916 54 K CB 1.575 34.075 32.500 -0.001 0.000 1.041 54 K HN 0.270 nan 8.250 nan 0.000 0.455 55 K N 0.286 120.683 120.400 -0.004 0.000 2.090 55 K HA 0.530 4.850 4.320 -0.000 0.000 0.249 55 K C -0.434 176.164 176.600 -0.003 0.000 0.995 55 K CA -0.951 55.334 56.287 -0.005 0.000 0.914 55 K CB 1.526 34.023 32.500 -0.004 0.000 1.057 55 K HN 0.725 nan 8.250 nan 0.000 0.462 56 G N 1.106 109.904 108.800 -0.003 0.000 2.591 56 G HA2 0.251 4.211 3.960 -0.000 0.000 0.306 56 G HA3 0.251 4.211 3.960 -0.000 0.000 0.306 56 G C -1.319 173.580 174.900 -0.002 0.000 1.334 56 G CA -0.962 44.136 45.100 -0.002 0.000 0.981 56 G HN 0.581 nan 8.290 nan 0.000 0.491 57 N N 0.692 119.392 118.700 -0.001 0.000 2.492 57 N HA 0.242 4.982 4.740 -0.000 0.000 0.262 57 N C 0.589 176.099 175.510 -0.001 0.000 1.202 57 N CA 0.098 53.148 53.050 -0.000 0.000 0.926 57 N CB 1.038 39.525 38.487 0.001 0.000 1.078 57 N HN 0.362 nan 8.380 nan 0.000 0.454 58 S N 1.682 117.381 115.700 -0.001 0.000 2.572 58 S HA 0.163 4.633 4.470 -0.000 0.000 0.279 58 S C 1.193 175.793 174.600 0.000 0.000 1.341 58 S CA -0.235 57.965 58.200 -0.001 0.000 1.043 58 S CB 1.079 64.278 63.200 -0.001 0.000 0.887 58 S HN 0.455 nan 8.310 nan 0.000 0.516 59 R N 0.971 121.471 120.500 0.000 0.000 2.543 59 R HA 0.158 4.498 4.340 -0.000 0.000 0.323 59 R C 1.993 178.294 176.300 0.002 0.000 1.002 59 R CA 0.025 56.126 56.100 0.001 0.000 1.106 59 R CB 0.133 30.434 30.300 0.002 0.000 1.280 59 R HN 0.796 nan 8.270 nan 0.000 0.549 60 G N 1.470 110.271 108.800 0.000 0.000 2.459 60 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.217 60 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.217 60 G C 1.398 176.299 174.900 0.002 0.000 1.183 60 G CA 0.428 45.528 45.100 0.000 0.000 0.776 60 G HN 0.220 nan 8.290 nan 0.000 0.552 61 R N 0.584 121.086 120.500 0.003 0.000 2.120 61 R HA 0.040 4.380 4.340 -0.000 0.000 0.234 61 R C 2.957 179.261 176.300 0.007 0.000 1.123 61 R CA 1.064 57.167 56.100 0.005 0.000 0.975 61 R CB -0.342 29.961 30.300 0.005 0.000 0.866 61 R HN 0.367 nan 8.270 nan 0.000 0.446 62 A N 1.297 124.121 122.820 0.007 0.000 1.898 62 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 62 A C 2.093 179.682 177.584 0.009 0.000 1.181 62 A CA 1.071 53.113 52.037 0.008 0.000 0.620 62 A CB -0.281 18.724 19.000 0.007 0.000 0.819 62 A HN 0.189 nan 8.150 nan 0.000 0.442 63 R N -0.214 120.290 120.500 0.006 0.000 2.073 63 R HA -0.135 4.205 4.340 -0.000 0.000 0.234 63 R C 2.182 178.486 176.300 0.006 0.000 1.134 63 R CA 1.692 57.795 56.100 0.005 0.000 0.952 63 R CB -0.365 29.936 30.300 0.002 0.000 0.850 63 R HN 0.669 nan 8.270 nan 0.000 0.433 64 E N 0.133 120.337 120.200 0.006 0.000 2.058 64 E HA -0.249 4.101 4.350 -0.000 0.000 0.194 64 E C 2.126 178.736 176.600 0.017 0.000 0.997 64 E CA 1.075 57.480 56.400 0.007 0.000 0.801 64 E CB -0.115 29.588 29.700 0.006 0.000 0.746 64 E HN 0.234 nan 8.360 nan 0.000 0.450 65 R N 1.027 121.540 120.500 0.020 0.000 2.081 65 R HA -0.214 4.126 4.340 -0.000 0.000 0.235 65 R C 2.231 178.551 176.300 0.033 0.000 1.131 65 R CA 1.709 57.827 56.100 0.029 0.000 0.960 65 R CB -0.043 30.271 30.300 0.024 0.000 0.856 65 R HN 0.191 nan 8.270 nan 0.000 0.436 66 Q N 0.117 119.932 119.800 0.023 0.000 2.096 66 Q HA -0.179 4.161 4.340 -0.000 0.000 0.204 66 Q C 2.049 178.066 176.000 0.027 0.000 0.982 66 Q CA 2.026 57.842 55.803 0.023 0.000 0.850 66 Q CB 0.087 28.834 28.738 0.015 0.000 0.901 66 Q HN 0.338 nan 8.270 nan 0.000 0.422 67 K N 0.239 120.652 120.400 0.021 0.000 2.026 67 K HA -0.120 4.200 4.320 -0.000 0.000 0.208 67 K C 2.047 178.671 176.600 0.040 0.000 1.048 67 K CA 0.921 57.219 56.287 0.018 0.000 0.929 67 K CB 0.014 32.510 32.500 -0.006 0.000 0.713 67 K HN 0.012 nan 8.250 nan 0.000 0.439 68 K N 0.976 121.408 120.400 0.053 0.000 2.044 68 K HA -0.166 4.154 4.320 -0.000 0.000 0.210 68 K C 2.153 178.821 176.600 0.114 0.000 1.049 68 K CA 1.479 57.828 56.287 0.103 0.000 0.927 68 K CB -0.261 32.315 32.500 0.128 0.000 0.713 68 K HN 0.181 nan 8.250 nan 0.000 0.443 69 R N 0.232 120.782 120.500 0.083 0.000 2.115 69 R HA -0.012 4.328 4.340 -0.000 0.000 0.230 69 R C 2.337 178.663 176.300 0.043 0.000 1.111 69 R CA 1.007 57.146 56.100 0.066 0.000 0.976 69 R CB -0.274 30.055 30.300 0.049 0.000 0.870 69 R HN 0.190 nan 8.270 nan 0.000 0.445 70 A N 0.014 122.862 122.820 0.047 0.000 2.015 70 A HA -0.179 4.141 4.320 -0.000 0.000 0.219 70 A C 1.677 179.292 177.584 0.051 0.000 1.163 70 A CA 0.895 52.956 52.037 0.039 0.000 0.646 70 A CB -0.417 18.607 19.000 0.041 0.000 0.806 70 A HN 0.418 nan 8.150 nan 0.000 0.448 71 Y N -0.042 120.192 120.300 -0.110 0.000 2.529 71 Y HA 0.310 4.860 4.550 -0.000 0.000 0.290 71 Y C 1.539 177.288 175.900 -0.252 0.000 1.177 71 Y CA 0.334 58.317 58.100 -0.196 0.000 1.305 71 Y CB -0.124 38.166 38.460 -0.284 0.000 1.047 71 Y HN 0.451 nan 8.280 nan 0.000 0.522 72 G N -0.419 108.300 108.800 -0.135 0.000 2.157 72 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.239 72 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.239 72 G C -0.079 174.877 174.900 0.094 0.000 0.982 72 G CA 0.196 45.237 45.100 -0.098 0.000 0.650 72 G HN 0.425 nan 8.290 nan 0.000 0.527 73 H N -0.449 118.656 119.070 0.059 0.000 2.517 73 H HA 0.634 5.190 4.556 -0.000 0.000 0.346 73 H C 1.261 176.615 175.328 0.044 0.000 1.222 73 H CA 0.088 56.174 56.048 0.063 0.000 1.314 73 H CB 0.587 30.417 29.762 0.113 0.000 1.609 73 H HN 0.347 nan 8.280 nan 0.000 0.571 74 Q N -0.252 119.641 119.800 0.156 0.000 2.487 74 Q HA -0.194 4.146 4.340 -0.000 0.000 0.279 74 Q C -0.475 175.562 176.000 0.061 0.000 1.228 74 Q CA 0.771 56.623 55.803 0.082 0.000 0.873 74 Q CB -0.882 27.906 28.738 0.084 0.000 1.260 74 Q HN 0.559 nan 8.270 nan 0.000 0.471 75 K N -0.847 119.587 120.400 0.057 0.000 2.860 75 K HA 0.244 4.564 4.320 -0.000 0.000 0.204 75 K C 0.434 177.050 176.600 0.027 0.000 1.127 75 K CA 0.214 56.524 56.287 0.039 0.000 1.050 75 K CB 1.199 33.723 32.500 0.040 0.000 0.745 75 K HN 0.235 nan 8.250 nan 0.000 0.459 76 G N 0.203 109.016 108.800 0.021 0.000 2.599 76 G HA2 0.310 4.270 3.960 -0.000 0.000 0.264 76 G HA3 0.310 4.270 3.960 -0.000 0.000 0.264 76 G C 1.149 176.054 174.900 0.009 0.000 1.200 76 G CA 0.006 45.113 45.100 0.012 0.000 0.896 76 G HN 0.148 nan 8.290 nan 0.000 0.536 77 A N 0.041 122.864 122.820 0.006 0.000 1.971 77 A HA -0.098 4.222 4.320 -0.000 0.000 0.222 77 A C 2.509 180.096 177.584 0.005 0.000 1.182 77 A CA 2.616 54.656 52.037 0.005 0.000 0.649 77 A CB -0.982 18.020 19.000 0.002 0.000 0.818 77 A HN 1.251 nan 8.150 nan 0.000 0.458 78 G N -2.033 106.769 108.800 0.004 0.000 2.679 78 G HA2 0.120 4.080 3.960 -0.000 0.000 0.212 78 G HA3 0.120 4.080 3.960 -0.000 0.000 0.212 78 G C 1.270 176.173 174.900 0.006 0.000 1.137 78 G CA 1.027 46.129 45.100 0.004 0.000 0.787 78 G HN 0.502 nan 8.290 nan 0.000 0.534 79 S N -0.412 115.293 115.700 0.009 0.000 2.539 79 S HA 0.253 4.723 4.470 -0.000 0.000 0.221 79 S C 0.832 175.439 174.600 0.011 0.000 0.987 79 S CA -0.459 57.748 58.200 0.011 0.000 0.929 79 S CB 0.473 63.683 63.200 0.016 0.000 0.832 79 S HN 0.326 nan 8.310 nan 0.000 0.492 80 R N 0.789 121.295 120.500 0.009 0.000 2.368 80 R HA 0.462 4.802 4.340 -0.000 0.000 0.302 80 R C 0.401 176.705 176.300 0.007 0.000 1.002 80 R CA -0.390 55.715 56.100 0.009 0.000 0.929 80 R CB 0.842 31.147 30.300 0.008 0.000 1.073 80 R HN -0.132 nan 8.270 nan 0.000 0.464 81 K N 0.639 121.043 120.400 0.007 0.000 2.403 81 K HA 0.207 4.527 4.320 -0.000 0.000 0.199 81 K C 0.569 177.172 176.600 0.005 0.000 1.199 81 K CA 0.424 56.714 56.287 0.006 0.000 0.924 81 K CB 0.719 33.222 32.500 0.006 0.000 1.137 81 K HN 0.704 nan 8.250 nan 0.000 0.510 82 G N 0.766 109.570 108.800 0.006 0.000 2.476 82 G HA2 0.286 4.246 3.960 -0.000 0.000 0.286 82 G HA3 0.286 4.246 3.960 -0.000 0.000 0.286 82 G C -0.757 174.146 174.900 0.005 0.000 1.177 82 G CA -0.336 44.767 45.100 0.005 0.000 0.870 82 G HN 0.011 nan 8.290 nan 0.000 0.528 83 K N 0.035 120.437 120.400 0.004 0.000 2.336 83 K HA 0.390 4.710 4.320 -0.000 0.000 0.262 83 K C 1.523 178.126 176.600 0.005 0.000 0.992 83 K CA 0.611 56.900 56.287 0.003 0.000 0.927 83 K CB 0.772 33.273 32.500 0.002 0.000 0.956 83 K HN 0.395 nan 8.250 nan 0.000 0.495 84 A N 2.322 125.145 122.820 0.004 0.000 1.873 84 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 84 A C 2.028 179.616 177.584 0.007 0.000 1.193 84 A CA 2.255 54.295 52.037 0.006 0.000 0.629 84 A CB -1.462 17.541 19.000 0.004 0.000 0.826 84 A HN 0.861 nan 8.150 nan 0.000 0.447 85 G N -1.257 107.547 108.800 0.006 0.000 2.498 85 G HA2 0.100 4.060 3.960 -0.000 0.000 0.219 85 G HA3 0.100 4.060 3.960 -0.000 0.000 0.219 85 G C 1.441 176.346 174.900 0.009 0.000 1.119 85 G CA 1.281 46.385 45.100 0.008 0.000 0.766 85 G HN 0.828 nan 8.290 nan 0.000 0.552 86 A N 0.446 123.271 122.820 0.007 0.000 1.984 86 A HA 0.237 4.557 4.320 -0.000 0.000 0.214 86 A C 2.370 179.960 177.584 0.009 0.000 1.173 86 A CA 0.779 52.820 52.037 0.008 0.000 0.673 86 A CB -0.126 18.878 19.000 0.006 0.000 0.830 86 A HN 0.304 nan 8.150 nan 0.000 0.453 87 R N -1.084 119.421 120.500 0.009 0.000 2.115 87 R HA 0.039 4.379 4.340 -0.000 0.000 0.226 87 R C 0.752 177.059 176.300 0.012 0.000 1.100 87 R CA 1.074 57.180 56.100 0.010 0.000 0.980 87 R CB 0.085 30.391 30.300 0.010 0.000 0.875 87 R HN 0.600 nan 8.270 nan 0.000 0.445 88 Q N 0.702 120.510 119.800 0.013 0.000 2.269 88 Q HA 0.124 4.464 4.340 -0.000 0.000 0.263 88 Q C -1.484 174.529 176.000 0.021 0.000 0.983 88 Q CA -0.420 55.393 55.803 0.017 0.000 0.777 88 Q CB 1.377 30.126 28.738 0.018 0.000 1.273 88 Q HN 0.093 nan 8.270 nan 0.000 0.440 89 N N 2.144 120.858 118.700 0.023 0.000 2.438 89 N HA -0.049 4.691 4.740 -0.000 0.000 0.267 89 N C 0.893 176.428 175.510 0.041 0.000 1.222 89 N CA 0.608 53.674 53.050 0.028 0.000 0.930 89 N CB 0.889 39.393 38.487 0.028 0.000 1.083 89 N HN 0.779 nan 8.380 nan 0.000 0.476 90 S N 4.149 119.872 115.700 0.039 0.000 2.368 90 S HA -0.182 4.288 4.470 -0.000 0.000 0.225 90 S C 1.742 176.400 174.600 0.097 0.000 1.030 90 S CA 0.798 59.032 58.200 0.056 0.000 0.999 90 S CB -0.139 63.079 63.200 0.030 0.000 0.844 90 S HN 0.705 nan 8.310 nan 0.000 0.459 91 K N 1.199 121.650 120.400 0.085 0.000 2.097 91 K HA -0.116 4.204 4.320 -0.000 0.000 0.206 91 K C 2.306 179.014 176.600 0.180 0.000 1.049 91 K CA 1.535 57.904 56.287 0.137 0.000 0.933 91 K CB -0.254 32.298 32.500 0.086 0.000 0.717 91 K HN 0.586 nan 8.250 nan 0.000 0.442 92 E N 0.477 120.740 120.200 0.105 0.000 2.110 92 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 92 E C 1.510 178.150 176.600 0.066 0.000 0.988 92 E CA 1.713 58.157 56.400 0.073 0.000 0.804 92 E CB -0.005 29.723 29.700 0.046 0.000 0.745 92 E HN 0.324 nan 8.360 nan 0.000 0.458 93 D N -0.421 120.030 120.400 0.086 0.000 2.149 93 D HA -0.169 4.471 4.640 -0.000 0.000 0.201 93 D C 1.573 177.931 176.300 0.097 0.000 0.972 93 D CA 1.065 55.108 54.000 0.072 0.000 0.835 93 D CB -0.260 40.585 40.800 0.075 0.000 0.966 93 D HN 0.408 nan 8.370 nan 0.000 0.476 94 W N 1.634 122.926 121.300 -0.014 0.000 2.388 94 W HA -0.116 4.544 4.660 -0.000 0.000 0.294 94 W C 1.282 177.791 176.519 -0.018 0.000 1.212 94 W CA 1.029 58.362 57.345 -0.019 0.000 1.271 94 W CB -0.090 29.356 29.460 -0.024 0.000 1.126 94 W HN 0.047 nan 8.180 nan 0.000 0.535 95 E N 0.373 120.480 120.200 -0.155 0.000 2.106 95 E HA -0.202 4.148 4.350 -0.000 0.000 0.192 95 E C 2.374 178.820 176.600 -0.257 0.000 0.984 95 E CA 1.562 57.803 56.400 -0.266 0.000 0.806 95 E CB -0.446 29.226 29.700 -0.046 0.000 0.750 95 E HN 0.080 nan 8.360 nan 0.000 0.458 96 S N 0.560 116.169 115.700 -0.152 0.000 2.348 96 S HA -0.151 4.319 4.470 -0.000 0.000 0.221 96 S C 1.982 176.481 174.600 -0.169 0.000 1.033 96 S CA 1.070 59.198 58.200 -0.119 0.000 1.010 96 S CB 0.014 63.179 63.200 -0.058 0.000 0.891 96 S HN 0.129 nan 8.310 nan 0.000 0.442 97 R N 0.243 120.628 120.500 -0.192 0.000 2.082 97 R HA -0.040 4.300 4.340 -0.000 0.000 0.234 97 R C 2.290 178.392 176.300 -0.330 0.000 1.136 97 R CA 1.661 57.639 56.100 -0.203 0.000 0.935 97 R CB -0.592 29.632 30.300 -0.126 0.000 0.842 97 R HN 0.374 nan 8.270 nan 0.000 0.430 98 I N 1.387 121.565 120.570 -0.654 0.000 2.264 98 I HA -0.268 3.902 4.170 -0.000 0.000 0.248 98 I C 2.061 177.935 176.117 -0.405 0.000 1.111 98 I CA 1.562 62.422 61.300 -0.734 0.000 1.382 98 I CB -0.504 36.659 38.000 -1.395 0.000 1.060 98 I HN 0.175 nan 8.210 nan 0.000 0.418 99 R N 0.058 120.362 120.500 -0.326 0.000 2.092 99 R HA -0.095 4.245 4.340 -0.000 0.000 0.231 99 R C 2.278 178.506 176.300 -0.119 0.000 1.119 99 R CA 1.413 57.407 56.100 -0.178 0.000 0.970 99 R CB -0.332 29.887 30.300 -0.136 0.000 0.864 99 R HN 0.403 nan 8.270 nan 0.000 0.440 100 A N 0.969 123.714 122.820 -0.125 0.000 1.902 100 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 100 A C 2.000 179.542 177.584 -0.070 0.000 1.181 100 A CA 1.195 53.184 52.037 -0.080 0.000 0.623 100 A CB -0.338 18.617 19.000 -0.075 0.000 0.818 100 A HN 0.317 nan 8.150 nan 0.000 0.443 101 Q N -0.889 118.852 119.800 -0.099 0.000 2.167 101 Q HA -0.109 4.231 4.340 -0.000 0.000 0.202 101 Q C 2.299 178.268 176.000 -0.051 0.000 0.970 101 Q CA 1.331 57.087 55.803 -0.078 0.000 0.855 101 Q CB -0.099 28.594 28.738 -0.075 0.000 0.911 101 Q HN 0.617 nan 8.270 nan 0.000 0.438 102 R N -0.590 119.874 120.500 -0.060 0.000 2.119 102 R HA -0.013 4.327 4.340 -0.000 0.000 0.222 102 R C 2.229 178.589 176.300 0.101 0.000 1.088 102 R CA 1.310 57.431 56.100 0.035 0.000 0.984 102 R CB -0.034 30.279 30.300 0.022 0.000 0.884 102 R HN 0.137 nan 8.270 nan 0.000 0.447 103 T N 1.058 115.637 114.554 0.041 0.000 2.777 103 T HA -0.143 4.207 4.350 -0.000 0.000 0.266 103 T C 1.637 176.369 174.700 0.053 0.000 1.040 103 T CA 1.394 63.522 62.100 0.047 0.000 1.141 103 T CB -0.062 68.813 68.868 0.012 0.000 0.868 103 T HN 0.056 nan 8.240 nan 0.000 0.444 104 K N 1.489 121.906 120.400 0.028 0.000 1.991 104 K HA 0.005 4.325 4.320 -0.000 0.000 0.212 104 K C 2.062 178.700 176.600 0.063 0.000 1.049 104 K CA 1.483 57.783 56.287 0.022 0.000 0.932 104 K CB -0.895 31.597 32.500 -0.015 0.000 0.717 104 K HN 0.290 nan 8.250 nan 0.000 0.441 105 L N 0.076 121.357 121.223 0.096 0.000 2.127 105 L HA -0.145 4.195 4.340 -0.000 0.000 0.211 105 L C 2.765 179.840 176.870 0.341 0.000 1.089 105 L CA 1.459 56.417 54.840 0.196 0.000 0.757 105 L CB -0.378 41.779 42.059 0.162 0.000 0.899 105 L HN 0.265 nan 8.230 nan 0.000 0.434 106 R N 0.206 120.878 120.500 0.287 0.000 2.115 106 R HA -0.130 4.210 4.340 -0.000 0.000 0.226 106 R C 2.094 178.432 176.300 0.062 0.000 1.100 106 R CA 1.074 57.289 56.100 0.191 0.000 0.980 106 R CB 0.102 30.490 30.300 0.148 0.000 0.875 106 R HN 0.445 nan 8.270 nan 0.000 0.445 107 E N 0.280 120.517 120.200 0.062 0.000 2.072 107 E HA -0.151 4.199 4.350 -0.000 0.000 0.190 107 E C 2.032 178.645 176.600 0.022 0.000 0.982 107 E CA 0.923 57.338 56.400 0.026 0.000 0.803 107 E CB -0.022 29.690 29.700 0.021 0.000 0.755 107 E HN 0.307 nan 8.360 nan 0.000 0.453 108 L N 0.825 122.075 121.223 0.046 0.000 2.079 108 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 108 L C 2.766 179.655 176.870 0.031 0.000 1.081 108 L CA 1.135 56.000 54.840 0.042 0.000 0.752 108 L CB -0.386 41.711 42.059 0.063 0.000 0.896 108 L HN 0.112 nan 8.230 nan 0.000 0.433 109 R N 0.342 120.858 120.500 0.026 0.000 2.064 109 R HA -0.164 4.176 4.340 -0.000 0.000 0.228 109 R C 1.935 178.188 176.300 -0.078 0.000 1.144 109 R CA 1.873 57.938 56.100 -0.058 0.000 0.932 109 R CB -0.192 29.945 30.300 -0.271 0.000 0.833 109 R HN 0.295 nan 8.270 nan 0.000 0.429 110 D N 0.275 120.622 120.400 -0.088 0.000 2.221 110 D HA -0.207 4.433 4.640 -0.000 0.000 0.204 110 D C 1.572 177.848 176.300 -0.041 0.000 0.982 110 D CA 1.237 55.195 54.000 -0.070 0.000 0.857 110 D CB -0.092 40.671 40.800 -0.061 0.000 0.934 110 D HN 0.534 nan 8.370 nan 0.000 0.475 111 E N -0.004 120.180 120.200 -0.027 0.000 2.347 111 E HA -0.056 4.294 4.350 -0.000 0.000 0.196 111 E C 1.352 177.944 176.600 -0.014 0.000 1.008 111 E CA 0.970 57.360 56.400 -0.016 0.000 0.852 111 E CB 0.143 29.839 29.700 -0.007 0.000 0.783 111 E HN 0.257 nan 8.360 nan 0.000 0.505 112 G N -0.192 108.597 108.800 -0.017 0.000 2.254 112 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.225 112 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.225 112 G C 1.158 176.056 174.900 -0.003 0.000 1.003 112 G CA 0.510 45.602 45.100 -0.013 0.000 0.622 112 G HN 0.334 nan 8.290 nan 0.000 0.507 113 T N 0.823 115.379 114.554 0.003 0.000 2.778 113 T HA 0.109 4.459 4.350 -0.000 0.000 0.269 113 T C 1.027 175.740 174.700 0.021 0.000 1.050 113 T CA 1.385 63.490 62.100 0.009 0.000 1.137 113 T CB -0.020 68.854 68.868 0.010 0.000 0.860 113 T HN 0.415 nan 8.240 nan 0.000 0.468 114 L N 1.182 122.425 121.223 0.033 0.000 2.365 114 L HA 0.438 4.778 4.340 -0.000 0.000 0.273 114 L C 0.175 177.075 176.870 0.049 0.000 1.000 114 L CA -0.957 53.919 54.840 0.060 0.000 0.819 114 L CB 2.057 44.187 42.059 0.119 0.000 1.284 114 L HN 0.044 nan 8.230 nan 0.000 0.418 115 S N -0.234 115.500 115.700 0.056 0.000 2.586 115 S HA 0.146 4.616 4.470 -0.000 0.000 0.274 115 S C 1.202 175.846 174.600 0.074 0.000 1.281 115 S CA -0.131 58.094 58.200 0.041 0.000 1.035 115 S CB 1.610 64.831 63.200 0.036 0.000 0.962 115 S HN 0.762 nan 8.310 nan 0.000 0.512 116 S N 2.630 118.349 115.700 0.032 0.000 2.400 116 S HA -0.258 4.212 4.470 -0.000 0.000 0.234 116 S C 1.922 176.609 174.600 0.145 0.000 1.049 116 S CA 1.737 59.968 58.200 0.051 0.000 1.039 116 S CB -1.608 61.588 63.200 -0.008 0.000 0.856 116 S HN 1.115 nan 8.310 nan 0.000 0.465 117 S N 1.952 117.710 115.700 0.098 0.000 2.387 117 S HA -0.114 4.356 4.470 -0.000 0.000 0.226 117 S C 2.035 176.704 174.600 0.115 0.000 1.026 117 S CA 0.861 59.118 58.200 0.096 0.000 0.972 117 S CB -0.638 62.599 63.200 0.063 0.000 0.814 117 S HN 0.717 nan 8.310 nan 0.000 0.477 118 Q N -0.021 119.852 119.800 0.121 0.000 2.083 118 Q HA -0.060 4.280 4.340 -0.000 0.000 0.198 118 Q C 2.015 178.111 176.000 0.161 0.000 0.969 118 Q CA 1.470 57.347 55.803 0.122 0.000 0.838 118 Q CB -0.475 28.323 28.738 0.100 0.000 0.900 118 Q HN 0.750 nan 8.270 nan 0.000 0.436 119 Y N 1.777 122.112 120.300 0.057 0.000 2.128 119 Y HA -0.306 4.244 4.550 -0.000 0.000 0.284 119 Y C 2.468 178.430 175.900 0.103 0.000 1.154 119 Y CA 1.865 60.007 58.100 0.069 0.000 1.149 119 Y CB -0.038 38.438 38.460 0.026 0.000 0.976 119 Y HN -0.103 nan 8.280 nan 0.000 0.505 120 R N 1.136 121.716 120.500 0.135 0.000 2.080 120 R HA -0.206 4.134 4.340 -0.000 0.000 0.236 120 R C 2.246 178.573 176.300 0.045 0.000 1.137 120 R CA 2.165 58.287 56.100 0.036 0.000 0.943 120 R CB -1.169 29.194 30.300 0.105 0.000 0.846 120 R HN 0.607 nan 8.270 nan 0.000 0.431 121 D N -0.408 120.041 120.400 0.082 0.000 2.149 121 D HA -0.165 4.475 4.640 -0.000 0.000 0.198 121 D C 1.787 178.162 176.300 0.125 0.000 0.990 121 D CA 1.263 55.323 54.000 0.101 0.000 0.839 121 D CB 0.140 41.009 40.800 0.114 0.000 0.948 121 D HN 0.295 nan 8.370 nan 0.000 0.460 122 L N -0.379 120.919 121.223 0.125 0.000 2.072 122 L HA -0.146 4.194 4.340 -0.000 0.000 0.205 122 L C 2.573 179.531 176.870 0.147 0.000 1.079 122 L CA 0.656 55.606 54.840 0.183 0.000 0.752 122 L CB -0.609 41.528 42.059 0.128 0.000 0.906 122 L HN 0.111 nan 8.230 nan 0.000 0.436 123 Y N 1.339 121.534 120.300 -0.175 0.000 2.165 123 Y HA -0.318 4.232 4.550 -0.000 0.000 0.286 123 Y C 2.236 178.094 175.900 -0.070 0.000 1.155 123 Y CA 1.917 59.884 58.100 -0.222 0.000 1.164 123 Y CB -0.055 38.106 38.460 -0.499 0.000 0.978 123 Y HN 0.242 nan 8.280 nan 0.000 0.513 124 D N -0.231 120.267 120.400 0.163 0.000 2.224 124 D HA -0.112 4.528 4.640 -0.000 0.000 0.205 124 D C 1.855 178.153 176.300 -0.003 0.000 0.965 124 D CA 1.096 55.150 54.000 0.091 0.000 0.852 124 D CB -0.111 40.751 40.800 0.104 0.000 0.947 124 D HN 0.444 nan 8.370 nan 0.000 0.494 125 K N 0.639 121.038 120.400 -0.002 0.000 2.076 125 K HA 0.067 4.387 4.320 -0.000 0.000 0.204 125 K C 2.145 178.606 176.600 -0.231 0.000 1.051 125 K CA 0.799 57.004 56.287 -0.137 0.000 0.949 125 K CB 0.054 32.462 32.500 -0.155 0.000 0.726 125 K HN -0.013 nan 8.250 nan 0.000 0.443 126 A N 1.420 124.225 122.820 -0.025 0.000 1.883 126 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 126 A C 2.423 179.996 177.584 -0.018 0.000 1.186 126 A CA 2.021 54.076 52.037 0.030 0.000 0.624 126 A CB -1.347 17.710 19.000 0.095 0.000 0.822 126 A HN 0.420 nan 8.150 nan 0.000 0.444 127 G N -0.904 107.844 108.800 -0.088 0.000 2.479 127 G HA2 0.064 4.024 3.960 -0.000 0.000 0.220 127 G HA3 0.064 4.024 3.960 -0.000 0.000 0.220 127 G C 1.224 176.167 174.900 0.072 0.000 1.115 127 G CA 1.121 46.227 45.100 0.011 0.000 0.757 127 G HN 0.833 nan 8.290 nan 0.000 0.560 128 G N -0.530 108.253 108.800 -0.029 0.000 3.233 128 G HA2 0.401 4.361 3.960 -0.000 0.000 0.227 128 G HA3 0.401 4.361 3.960 -0.000 0.000 0.227 128 G C 1.087 175.924 174.900 -0.105 0.000 1.175 128 G CA 0.382 45.436 45.100 -0.077 0.000 0.781 128 G HN 1.275 nan 8.290 nan 0.000 0.542 129 G N 0.393 109.181 108.800 -0.020 0.000 2.272 129 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.280 129 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.280 129 G C 0.817 175.605 174.900 -0.186 0.000 1.067 129 G CA 0.392 45.493 45.100 0.001 0.000 0.902 129 G HN 0.380 nan 8.290 nan 0.000 0.500 130 E N -1.116 118.811 120.200 -0.455 0.000 2.216 130 E HA 0.098 4.448 4.350 -0.000 0.000 0.192 130 E C 0.672 176.757 176.600 -0.858 0.000 0.988 130 E CA 0.745 56.660 56.400 -0.809 0.000 0.834 130 E CB 0.085 28.988 29.700 -1.328 0.000 0.772 130 E HN 0.658 nan 8.360 nan 0.000 0.479 131 F N 0.488 120.394 119.950 -0.073 0.000 2.482 131 F HA 0.252 4.779 4.527 -0.000 0.000 0.331 131 F C 1.128 176.919 175.800 -0.016 0.000 1.115 131 F CA -1.065 56.898 58.000 -0.062 0.000 0.955 131 F CB 1.349 40.301 39.000 -0.079 0.000 1.136 131 F HN -0.322 nan 8.300 nan 0.000 0.452 132 D N 0.656 121.148 120.400 0.154 0.000 2.178 132 D HA -0.060 4.580 4.640 -0.000 0.000 0.201 132 D C 0.815 177.168 176.300 0.088 0.000 0.980 132 D CA 1.433 55.492 54.000 0.099 0.000 0.842 132 D CB 0.165 41.007 40.800 0.071 0.000 0.948 132 D HN 0.531 nan 8.370 nan 0.000 0.472 133 S N -2.522 113.235 115.700 0.095 0.000 2.724 133 S HA 0.261 4.731 4.470 -0.000 0.000 0.278 133 S C 0.766 175.378 174.600 0.020 0.000 1.190 133 S CA -0.569 57.657 58.200 0.044 0.000 0.860 133 S CB 1.016 64.231 63.200 0.025 0.000 1.206 133 S HN -0.195 nan 8.310 nan 0.000 0.507 134 V N 1.572 121.477 119.914 -0.014 0.000 2.270 134 V HA -0.044 4.076 4.120 -0.000 0.000 0.245 134 V C 3.119 179.185 176.094 -0.047 0.000 1.043 134 V CA 2.592 64.866 62.300 -0.044 0.000 1.014 134 V CB -1.641 30.160 31.823 -0.037 0.000 0.645 134 V HN 1.007 nan 8.190 nan 0.000 0.447 135 A N -0.145 122.663 122.820 -0.021 0.000 1.908 135 A HA -0.337 3.983 4.320 -0.000 0.000 0.218 135 A C 2.011 179.593 177.584 -0.004 0.000 1.181 135 A CA 2.403 54.433 52.037 -0.012 0.000 0.627 135 A CB -0.803 18.198 19.000 0.001 0.000 0.818 135 A HN 0.587 nan 8.150 nan 0.000 0.445 136 D N -0.986 119.425 120.400 0.019 0.000 2.144 136 D HA -0.126 4.514 4.640 -0.000 0.000 0.199 136 D C 1.751 178.061 176.300 0.017 0.000 0.984 136 D CA 1.215 55.254 54.000 0.065 0.000 0.834 136 D CB -0.106 40.767 40.800 0.122 0.000 0.955 136 D HN 0.325 nan 8.370 nan 0.000 0.465 137 L N 0.710 121.842 121.223 -0.151 0.000 2.044 137 L HA -0.016 4.324 4.340 -0.000 0.000 0.205 137 L C 1.825 178.546 176.870 -0.248 0.000 1.075 137 L CA 1.663 56.186 54.840 -0.528 0.000 0.747 137 L CB -0.541 41.164 42.059 -0.590 0.000 0.903 137 L HN -0.002 nan 8.230 nan 0.000 0.435 138 E N -0.409 119.715 120.200 -0.127 0.000 2.058 138 E HA -0.249 4.101 4.350 -0.000 0.000 0.194 138 E C 2.282 178.867 176.600 -0.026 0.000 0.997 138 E CA 1.428 57.788 56.400 -0.066 0.000 0.801 138 E CB -0.251 29.423 29.700 -0.044 0.000 0.746 138 E HN 0.443 nan 8.360 nan 0.000 0.450 139 R N -0.244 120.258 120.500 0.003 0.000 2.139 139 R HA -0.198 4.142 4.340 -0.000 0.000 0.243 139 R C 2.258 178.596 176.300 0.063 0.000 1.145 139 R CA 1.447 57.566 56.100 0.032 0.000 0.976 139 R CB -0.310 30.022 30.300 0.053 0.000 0.866 139 R HN 0.298 nan 8.270 nan 0.000 0.449 140 Y N 1.032 121.304 120.300 -0.046 0.000 2.206 140 Y HA -0.070 4.480 4.550 0.000 0.000 0.292 140 Y C 1.970 177.854 175.900 -0.028 0.000 1.123 140 Y CA 1.156 59.251 58.100 -0.008 0.000 1.142 140 Y CB -0.166 38.308 38.460 0.023 0.000 1.006 140 Y HN -0.105 nan 8.280 nan 0.000 0.518 141 I N 0.400 120.944 120.570 -0.044 0.000 2.315 141 I HA -0.302 3.868 4.170 -0.000 0.000 0.251 141 I C 0.601 176.638 176.117 -0.133 0.000 1.125 141 I CA 1.531 62.768 61.300 -0.104 0.000 1.392 141 I CB -0.447 37.527 38.000 -0.044 0.000 1.065 141 I HN 0.209 nan 8.210 nan 0.000 0.424 142 D N 2.144 122.485 120.400 -0.098 0.000 2.652 142 D HA 0.340 4.980 4.640 -0.000 0.000 0.247 142 D C 0.799 177.035 176.300 -0.106 0.000 1.232 142 D CA 0.639 54.592 54.000 -0.079 0.000 0.863 142 D CB -0.429 40.344 40.800 -0.044 0.000 1.023 142 D HN 0.348 nan 8.370 nan 0.000 0.474 143 A N 0.000 122.710 122.820 -0.183 0.000 2.254 143 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 143 A CA 0.000 51.917 52.037 -0.200 0.000 0.836 143 A CB 0.000 18.930 19.000 -0.116 0.000 0.831 143 A HN 0.000 nan 8.150 nan 0.000 0.486