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 1y0d_1_D DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.109 176.094 0.025 0.000 1.182 1 V CA 0.000 62.286 62.300 -0.023 0.000 1.235 1 V CB 0.000 31.810 31.823 -0.021 0.000 1.184 2 H N 1.663 120.702 119.070 -0.051 0.000 2.429 2 H HA 0.693 5.250 4.556 0.002 0.000 0.237 2 H C -1.451 173.849 175.328 -0.048 0.000 1.378 2 H CA -0.321 55.702 56.048 -0.043 0.000 1.170 2 H CB 0.469 30.211 29.762 -0.033 0.000 1.671 2 H HN 0.477 nan 8.280 nan 0.000 0.541 3 L N 2.093 123.163 121.223 -0.254 0.000 2.292 3 L HA 0.207 4.548 4.340 0.002 0.000 0.284 3 L C 0.777 177.471 176.870 -0.294 0.000 1.065 3 L CA -0.429 54.256 54.840 -0.259 0.000 0.806 3 L CB 1.687 43.640 42.059 -0.177 0.000 1.175 3 L HN 0.297 nan 8.230 nan 0.000 0.431 4 T N 4.807 119.195 114.554 -0.278 0.000 2.919 4 T HA 0.089 4.440 4.350 0.002 0.000 0.302 4 T C -1.391 173.227 174.700 -0.137 0.000 1.031 4 T CA -0.961 61.016 62.100 -0.205 0.000 1.127 4 T CB 1.151 69.926 68.868 -0.156 0.000 0.952 4 T HN 0.469 nan 8.240 nan 0.000 0.540 5 P HA -0.176 nan 4.420 nan 0.000 0.216 5 P C 1.021 178.278 177.300 -0.072 0.000 1.154 5 P CA 1.376 64.429 63.100 -0.079 0.000 0.865 5 P CB 0.313 31.977 31.700 -0.059 0.000 0.789 6 E N 0.133 120.292 120.200 -0.069 0.000 2.072 6 E HA -0.156 4.195 4.350 0.002 0.000 0.191 6 E C 2.091 178.651 176.600 -0.068 0.000 0.985 6 E CA 1.118 57.484 56.400 -0.057 0.000 0.801 6 E CB -0.745 28.926 29.700 -0.049 0.000 0.750 6 E HN 0.465 nan 8.360 nan 0.000 0.452 7 E N 0.399 120.545 120.200 -0.091 0.000 2.208 7 E HA -0.130 4.221 4.350 0.002 0.000 0.193 7 E C 1.834 178.360 176.600 -0.124 0.000 0.988 7 E CA 0.711 57.047 56.400 -0.106 0.000 0.828 7 E CB -0.003 29.621 29.700 -0.128 0.000 0.763 7 E HN 0.126 nan 8.360 nan 0.000 0.478 8 K N 0.581 120.910 120.400 -0.119 0.000 2.057 8 K HA -0.101 4.220 4.320 0.002 0.000 0.206 8 K C 2.407 178.954 176.600 -0.088 0.000 1.050 8 K CA 1.303 57.517 56.287 -0.120 0.000 0.935 8 K CB -0.121 32.316 32.500 -0.106 0.000 0.715 8 K HN -0.034 nan 8.250 nan 0.000 0.439 9 S N 0.589 116.251 115.700 -0.063 0.000 2.382 9 S HA -0.132 4.340 4.470 0.002 0.000 0.228 9 S C 2.117 176.709 174.600 -0.014 0.000 1.027 9 S CA 1.214 59.395 58.200 -0.033 0.000 0.991 9 S CB -0.217 62.968 63.200 -0.026 0.000 0.823 9 S HN 0.305 nan 8.310 nan 0.000 0.469 10 A N 0.884 123.690 122.820 -0.024 0.000 1.930 10 A HA 0.085 4.406 4.320 0.002 0.000 0.217 10 A C 2.396 180.014 177.584 0.057 0.000 1.175 10 A CA 1.634 53.675 52.037 0.007 0.000 0.627 10 A CB -1.023 17.968 19.000 -0.014 0.000 0.815 10 A HN 0.474 nan 8.150 nan 0.000 0.443 11 V N -0.913 118.976 119.914 -0.042 0.000 2.244 11 V HA -0.212 3.909 4.120 0.002 0.000 0.244 11 V C 2.731 178.899 176.094 0.123 0.000 1.042 11 V CA 2.490 64.712 62.300 -0.131 0.000 1.006 11 V CB -1.174 30.373 31.823 -0.460 0.000 0.641 11 V HN 0.570 nan 8.190 nan 0.000 0.446 12 T N 0.158 114.738 114.554 0.043 0.000 2.653 12 T HA -0.263 4.088 4.350 0.002 0.000 0.268 12 T C 1.894 176.692 174.700 0.163 0.000 1.035 12 T CA 2.037 64.194 62.100 0.095 0.000 1.154 12 T CB -0.395 68.481 68.868 0.014 0.000 0.862 12 T HN 0.569 nan 8.240 nan 0.000 0.441 13 A N 0.849 123.738 122.820 0.115 0.000 1.968 13 A HA 0.117 4.438 4.320 0.002 0.000 0.217 13 A C 2.230 179.876 177.584 0.102 0.000 1.169 13 A CA 0.776 52.872 52.037 0.098 0.000 0.638 13 A CB -0.511 18.524 19.000 0.058 0.000 0.812 13 A HN 0.451 nan 8.150 nan 0.000 0.446 14 L N -1.279 120.022 121.223 0.131 0.000 2.095 14 L HA -0.077 4.265 4.340 0.002 0.000 0.204 14 L C 2.165 179.062 176.870 0.045 0.000 1.080 14 L CA 1.564 56.389 54.840 -0.026 0.000 0.759 14 L CB -0.990 41.052 42.059 -0.028 0.000 0.914 14 L HN 0.752 nan 8.230 nan 0.000 0.439 15 W N 1.165 122.516 121.300 0.085 0.000 2.338 15 W HA -0.204 4.457 4.660 0.002 0.000 0.304 15 W C 1.937 178.519 176.519 0.105 0.000 1.212 15 W CA 1.518 58.945 57.345 0.137 0.000 1.264 15 W CB -0.331 29.250 29.460 0.202 0.000 1.142 15 W HN 0.355 nan 8.180 nan 0.000 0.512 16 G N 0.424 109.321 108.800 0.163 0.000 2.501 16 G HA2 -0.276 3.686 3.960 0.002 0.000 0.220 16 G HA3 -0.276 3.686 3.960 0.002 0.000 0.220 16 G C 1.421 176.331 174.900 0.017 0.000 1.114 16 G CA 0.690 45.835 45.100 0.076 0.000 0.757 16 G HN 0.272 nan 8.290 nan 0.000 0.559 17 K N -0.353 120.067 120.400 0.034 0.000 2.374 17 K HA 0.243 4.564 4.320 0.002 0.000 0.196 17 K C -0.058 176.603 176.600 0.102 0.000 1.023 17 K CA -0.304 56.052 56.287 0.115 0.000 1.103 17 K CB 1.116 33.795 32.500 0.299 0.000 0.848 17 K HN 0.114 nan 8.250 nan 0.000 0.528 18 V N 2.741 122.579 119.914 -0.126 0.000 2.498 18 V HA 0.044 4.165 4.120 0.002 0.000 0.279 18 V C 0.082 175.989 176.094 -0.312 0.000 1.048 18 V CA -0.898 61.218 62.300 -0.306 0.000 0.967 18 V CB 1.141 32.448 31.823 -0.861 0.000 0.988 18 V HN 0.237 nan 8.190 nan 0.000 0.473 19 N N 4.745 123.289 118.700 -0.260 0.000 2.469 19 N HA 0.107 4.848 4.740 0.002 0.000 0.239 19 N C 0.750 176.131 175.510 -0.216 0.000 1.053 19 N CA -0.027 52.910 53.050 -0.189 0.000 0.937 19 N CB 1.572 39.977 38.487 -0.137 0.000 1.163 19 N HN 0.377 nan 8.380 nan 0.000 0.509 20 V N 3.229 123.032 119.914 -0.185 0.000 2.469 20 V HA -0.241 3.880 4.120 0.002 0.000 0.251 20 V C 1.358 177.411 176.094 -0.068 0.000 1.064 20 V CA 1.692 63.920 62.300 -0.120 0.000 1.066 20 V CB -0.437 31.374 31.823 -0.020 0.000 0.667 20 V HN 0.565 nan 8.190 nan 0.000 0.461 21 D N 0.137 120.503 120.400 -0.058 0.000 2.087 21 D HA -0.176 4.466 4.640 0.002 0.000 0.192 21 D C 2.266 178.540 176.300 -0.042 0.000 0.993 21 D CA 1.724 55.703 54.000 -0.036 0.000 0.828 21 D CB -0.193 40.590 40.800 -0.029 0.000 0.968 21 D HN 0.570 nan 8.370 nan 0.000 0.448 22 E N -0.001 120.163 120.200 -0.060 0.000 2.072 22 E HA -0.077 4.275 4.350 0.002 0.000 0.190 22 E C 2.295 178.858 176.600 -0.062 0.000 0.982 22 E CA 0.506 56.881 56.400 -0.043 0.000 0.803 22 E CB 0.027 29.714 29.700 -0.021 0.000 0.755 22 E HN 0.059 nan 8.360 nan 0.000 0.453 23 V N 1.174 120.998 119.914 -0.149 0.000 2.343 23 V HA -0.193 3.928 4.120 0.002 0.000 0.247 23 V C 2.358 178.402 176.094 -0.084 0.000 1.051 23 V CA 2.047 64.240 62.300 -0.178 0.000 1.036 23 V CB -0.937 30.705 31.823 -0.301 0.000 0.654 23 V HN 0.424 nan 8.190 nan 0.000 0.451 24 G N -0.086 108.678 108.800 -0.060 0.000 2.418 24 G HA2 -0.153 3.809 3.960 0.002 0.000 0.217 24 G HA3 -0.153 3.809 3.960 0.002 0.000 0.217 24 G C 1.608 176.493 174.900 -0.026 0.000 1.158 24 G CA 0.927 46.008 45.100 -0.030 0.000 0.771 24 G HN 0.586 nan 8.290 nan 0.000 0.545 25 G N -0.034 108.754 108.800 -0.020 0.000 2.403 25 G HA2 -0.075 3.886 3.960 0.002 0.000 0.216 25 G HA3 -0.075 3.886 3.960 0.002 0.000 0.216 25 G C 1.557 176.451 174.900 -0.009 0.000 1.154 25 G CA 0.998 46.092 45.100 -0.010 0.000 0.784 25 G HN 0.501 nan 8.290 nan 0.000 0.538 26 E N 0.097 120.293 120.200 -0.005 0.000 2.112 26 E HA 0.076 4.428 4.350 0.002 0.000 0.190 26 E C 2.854 179.447 176.600 -0.011 0.000 0.979 26 E CA 0.574 56.976 56.400 0.004 0.000 0.814 26 E CB -0.049 29.679 29.700 0.046 0.000 0.762 26 E HN 0.342 nan 8.360 nan 0.000 0.460 27 A N 1.103 123.911 122.820 -0.020 0.000 1.858 27 A HA -0.188 4.133 4.320 0.002 0.000 0.216 27 A C 2.118 179.692 177.584 -0.017 0.000 1.190 27 A CA 1.147 53.168 52.037 -0.025 0.000 0.617 27 A CB -0.715 18.257 19.000 -0.048 0.000 0.827 27 A HN 0.307 nan 8.150 nan 0.000 0.443 28 L N -0.053 121.157 121.223 -0.020 0.000 2.083 28 L HA -0.040 4.302 4.340 0.002 0.000 0.209 28 L C 2.427 179.273 176.870 -0.039 0.000 1.083 28 L CA 2.153 56.979 54.840 -0.023 0.000 0.752 28 L CB -0.751 41.291 42.059 -0.027 0.000 0.899 28 L HN 0.344 nan 8.230 nan 0.000 0.433 29 G N -1.306 107.474 108.800 -0.033 0.000 2.394 29 G HA2 -0.216 3.745 3.960 0.002 0.000 0.215 29 G HA3 -0.216 3.745 3.960 0.002 0.000 0.215 29 G C 1.761 176.631 174.900 -0.049 0.000 1.165 29 G CA 0.537 45.614 45.100 -0.038 0.000 0.784 29 G HN 0.318 nan 8.290 nan 0.000 0.535 30 R N -0.616 119.856 120.500 -0.048 0.000 2.096 30 R HA 0.017 4.358 4.340 0.002 0.000 0.235 30 R C 2.477 178.728 176.300 -0.081 0.000 1.127 30 R CA 1.027 57.083 56.100 -0.073 0.000 0.968 30 R CB -0.425 29.833 30.300 -0.069 0.000 0.861 30 R HN 0.376 nan 8.270 nan 0.000 0.440 31 L N 0.990 122.199 121.223 -0.023 0.000 2.012 31 L HA -0.168 4.173 4.340 0.002 0.000 0.210 31 L C 1.886 178.740 176.870 -0.026 0.000 1.073 31 L CA 1.705 56.568 54.840 0.038 0.000 0.748 31 L CB -0.268 41.840 42.059 0.083 0.000 0.891 31 L HN 0.154 nan 8.230 nan 0.000 0.431 32 L N -1.588 119.612 121.223 -0.039 0.000 2.265 32 L HA -0.168 4.173 4.340 0.002 0.000 0.215 32 L C 2.247 179.064 176.870 -0.089 0.000 1.117 32 L CA 0.683 55.496 54.840 -0.044 0.000 0.782 32 L CB -0.526 41.513 42.059 -0.033 0.000 0.914 32 L HN 0.205 nan 8.230 nan 0.000 0.441 33 V N -1.248 118.596 119.914 -0.118 0.000 2.426 33 V HA -0.115 4.007 4.120 0.002 0.000 0.242 33 V C 2.275 178.232 176.094 -0.228 0.000 1.036 33 V CA 0.847 63.065 62.300 -0.137 0.000 1.044 33 V CB 0.466 32.224 31.823 -0.109 0.000 0.688 33 V HN 0.123 nan 8.190 nan 0.000 0.462 34 V N -1.214 118.481 119.914 -0.366 0.000 2.379 34 V HA -0.118 4.004 4.120 0.002 0.000 0.245 34 V C 0.835 176.381 176.094 -0.914 0.000 1.044 34 V CA 1.343 63.253 62.300 -0.650 0.000 1.036 34 V CB -0.581 30.751 31.823 -0.819 0.000 0.664 34 V HN 0.605 nan 8.190 nan 0.000 0.453 35 Y N 0.187 120.243 120.300 -0.406 0.000 2.836 35 Y HA 0.405 4.956 4.550 0.002 0.000 0.359 35 Y C -1.671 173.690 175.900 -0.898 0.000 1.060 35 Y CA -3.409 54.099 58.100 -0.985 0.000 1.161 35 Y CB 0.002 37.821 38.460 -1.068 0.000 1.225 35 Y HN 0.170 nan 8.280 nan 0.000 0.621 36 P HA -0.223 nan 4.420 nan 0.000 0.218 36 P C 1.208 178.498 177.300 -0.017 0.000 1.146 36 P CA 1.772 64.809 63.100 -0.105 0.000 0.820 36 P CB -0.086 31.634 31.700 0.034 0.000 0.778 37 W N 0.575 121.928 121.300 0.088 0.000 2.525 37 W HA -0.041 4.620 4.660 0.002 0.000 0.259 37 W C 1.570 178.116 176.519 0.045 0.000 1.253 37 W CA 1.341 58.709 57.345 0.038 0.000 1.262 37 W CB -2.389 27.085 29.460 0.022 0.000 1.122 37 W HN -0.052 nan 8.180 nan 0.000 0.607 38 T N -1.451 112.990 114.554 -0.188 0.000 3.007 38 T HA -0.178 4.174 4.350 0.002 0.000 0.270 38 T C 1.464 176.295 174.700 0.218 0.000 1.107 38 T CA 1.428 63.579 62.100 0.086 0.000 1.118 38 T CB -0.554 68.356 68.868 0.070 0.000 0.889 38 T HN 0.482 nan 8.240 nan 0.000 0.506 39 Q N 1.047 120.919 119.800 0.120 0.000 2.437 39 Q HA -0.035 4.306 4.340 0.002 0.000 0.210 39 Q C 2.482 178.483 176.000 0.002 0.000 0.972 39 Q CA 0.772 56.671 55.803 0.159 0.000 0.903 39 Q CB -0.329 28.462 28.738 0.088 0.000 0.967 39 Q HN 0.751 nan 8.270 nan 0.000 0.486 40 R N 0.138 120.528 120.500 -0.182 0.000 2.200 40 R HA -0.135 4.206 4.340 0.002 0.000 0.234 40 R C 0.813 176.767 176.300 -0.577 0.000 1.127 40 R CA 1.361 57.220 56.100 -0.403 0.000 0.989 40 R CB -0.319 29.637 30.300 -0.573 0.000 0.869 40 R HN 0.235 nan 8.270 nan 0.000 0.459 41 F N -0.422 119.285 119.950 -0.404 0.000 2.749 41 F HA 0.286 4.815 4.527 0.002 0.000 0.300 41 F C 0.336 175.542 175.800 -0.990 0.000 1.103 41 F CA -0.208 57.351 58.000 -0.734 0.000 1.342 41 F CB 0.408 38.813 39.000 -0.992 0.000 1.098 41 F HN -0.135 nan 8.300 nan 0.000 0.586 42 F N -0.046 119.779 119.950 -0.208 0.000 2.831 42 F HA 0.290 4.818 4.527 0.002 0.000 0.355 42 F C 1.242 176.891 175.800 -0.253 0.000 1.341 42 F CA -0.452 57.212 58.000 -0.560 0.000 1.201 42 F CB 0.039 38.526 39.000 -0.855 0.000 1.058 42 F HN -0.130 nan 8.300 nan 0.000 0.514 43 E N 0.114 120.310 120.200 -0.007 0.000 2.152 43 E HA -0.130 4.221 4.350 0.002 0.000 0.192 43 E C 2.234 178.909 176.600 0.124 0.000 0.983 43 E CA 1.264 57.694 56.400 0.050 0.000 0.818 43 E CB -0.058 29.648 29.700 0.011 0.000 0.758 43 E HN 0.431 nan 8.360 nan 0.000 0.467 44 S N -0.181 115.622 115.700 0.171 0.000 2.555 44 S HA 0.005 4.476 4.470 0.002 0.000 0.230 44 S C 1.760 176.595 174.600 0.393 0.000 0.978 44 S CA 0.164 58.509 58.200 0.242 0.000 0.934 44 S CB -0.609 62.732 63.200 0.235 0.000 0.766 44 S HN 0.204 nan 8.310 nan 0.000 0.533 45 F N 1.819 121.829 119.950 0.100 0.000 2.367 45 F HA 0.305 4.833 4.527 0.002 0.000 0.298 45 F C 2.035 177.867 175.800 0.052 0.000 1.094 45 F CA 0.200 58.249 58.000 0.080 0.000 1.409 45 F CB 0.062 39.117 39.000 0.093 0.000 1.064 45 F HN 0.607 nan 8.300 nan 0.000 0.528 46 G N 0.185 109.128 108.800 0.238 0.000 2.317 46 G HA2 -0.209 3.753 3.960 0.002 0.000 0.196 46 G HA3 -0.209 3.753 3.960 0.002 0.000 0.196 46 G C -1.563 173.403 174.900 0.109 0.000 1.255 46 G CA -0.483 44.697 45.100 0.134 0.000 1.243 46 G HN 0.056 nan 8.290 nan 0.000 0.535 47 D N 1.234 121.682 120.400 0.081 0.000 2.336 47 D HA 0.568 5.209 4.640 0.002 0.000 0.249 47 D C 1.108 177.444 176.300 0.060 0.000 1.213 47 D CA -0.053 53.983 54.000 0.059 0.000 0.870 47 D CB 0.356 41.181 40.800 0.040 0.000 1.076 47 D HN 0.438 nan 8.370 nan 0.000 0.483 48 L N 2.661 123.918 121.223 0.056 0.000 3.229 48 L HA 0.182 4.523 4.340 0.002 0.000 0.286 48 L C 1.723 178.610 176.870 0.028 0.000 1.239 48 L CA -0.246 54.622 54.840 0.046 0.000 1.035 48 L CB 0.373 42.469 42.059 0.061 0.000 1.408 48 L HN 0.221 nan 8.230 nan 0.000 0.593 49 S N 0.006 115.721 115.700 0.026 0.000 2.419 49 S HA -0.069 4.403 4.470 0.002 0.000 0.233 49 S C 1.042 175.648 174.600 0.010 0.000 1.016 49 S CA 1.589 59.800 58.200 0.018 0.000 0.974 49 S CB -0.224 62.986 63.200 0.018 0.000 0.786 49 S HN 0.688 nan 8.310 nan 0.000 0.492 50 T N -2.707 111.851 114.554 0.006 0.000 2.883 50 T HA 0.444 4.795 4.350 0.002 0.000 0.301 50 T C -2.831 171.864 174.700 -0.009 0.000 1.158 50 T CA -1.881 60.218 62.100 -0.003 0.000 1.007 50 T CB 1.813 70.680 68.868 -0.002 0.000 1.186 50 T HN -0.294 nan 8.240 nan 0.000 0.499 51 P HA -0.108 nan 4.420 nan 0.000 0.215 51 P C 1.132 178.420 177.300 -0.020 0.000 1.157 51 P CA 1.278 64.361 63.100 -0.029 0.000 0.874 51 P CB -0.025 31.652 31.700 -0.038 0.000 0.790 52 D N -0.146 120.245 120.400 -0.016 0.000 2.123 52 D HA -0.172 4.469 4.640 0.002 0.000 0.196 52 D C 1.921 178.219 176.300 -0.005 0.000 0.992 52 D CA 1.697 55.691 54.000 -0.011 0.000 0.833 52 D CB -0.698 40.096 40.800 -0.010 0.000 0.954 52 D HN 0.149 nan 8.370 nan 0.000 0.455 53 A N 0.973 123.794 122.820 0.000 0.000 1.969 53 A HA -0.059 4.262 4.320 0.002 0.000 0.218 53 A C 2.588 180.181 177.584 0.015 0.000 1.169 53 A CA 0.883 52.925 52.037 0.010 0.000 0.635 53 A CB -0.516 18.492 19.000 0.015 0.000 0.810 53 A HN 0.142 nan 8.150 nan 0.000 0.445 54 V N -0.270 119.650 119.914 0.009 0.000 2.302 54 V HA -0.204 3.918 4.120 0.002 0.000 0.243 54 V C 2.592 178.689 176.094 0.005 0.000 1.036 54 V CA 1.766 64.073 62.300 0.012 0.000 1.020 54 V CB -0.624 31.197 31.823 -0.003 0.000 0.657 54 V HN 0.456 nan 8.190 nan 0.000 0.453 55 M N 0.791 120.387 119.600 -0.007 0.000 2.144 55 M HA -0.113 4.368 4.480 0.002 0.000 0.260 55 M C 2.170 178.467 176.300 -0.004 0.000 1.067 55 M CA 2.056 57.351 55.300 -0.010 0.000 1.095 55 M CB -1.851 30.739 32.600 -0.017 0.000 1.365 55 M HN 0.440 nan 8.290 nan 0.000 0.406 56 G N -0.277 108.522 108.800 -0.001 0.000 2.494 56 G HA2 -0.120 3.841 3.960 0.002 0.000 0.216 56 G HA3 -0.120 3.841 3.960 0.002 0.000 0.216 56 G C 0.837 175.737 174.900 0.001 0.000 1.140 56 G CA -0.172 44.927 45.100 -0.001 0.000 0.801 56 G HN 0.444 nan 8.290 nan 0.000 0.536 57 N N 1.684 120.390 118.700 0.011 0.000 2.414 57 N HA 0.033 4.774 4.740 0.002 0.000 0.268 57 N C -1.121 174.385 175.510 -0.007 0.000 1.286 57 N CA -1.193 51.865 53.050 0.014 0.000 0.896 57 N CB 1.856 40.374 38.487 0.051 0.000 1.093 57 N HN 0.049 nan 8.380 nan 0.000 0.480 58 P HA -0.082 nan 4.420 nan 0.000 0.221 58 P C 0.752 177.993 177.300 -0.098 0.000 1.150 58 P CA 1.093 64.164 63.100 -0.049 0.000 0.800 58 P CB 0.467 32.139 31.700 -0.048 0.000 0.787 59 K N -0.342 119.955 120.400 -0.171 0.000 2.155 59 K HA -0.016 4.306 4.320 0.002 0.000 0.203 59 K C 2.033 178.425 176.600 -0.347 0.000 1.052 59 K CA 0.724 56.750 56.287 -0.434 0.000 0.948 59 K CB -0.312 31.728 32.500 -0.766 0.000 0.728 59 K HN -0.033 nan 8.250 nan 0.000 0.448 60 V N 1.139 121.030 119.914 -0.038 0.000 2.323 60 V HA -0.213 3.908 4.120 0.002 0.000 0.244 60 V C 1.888 178.023 176.094 0.068 0.000 1.041 60 V CA 1.646 64.026 62.300 0.133 0.000 1.025 60 V CB -0.215 31.670 31.823 0.104 0.000 0.656 60 V HN 0.177 nan 8.190 nan 0.000 0.451 61 K N 0.648 121.057 120.400 0.016 0.000 2.063 61 K HA -0.100 4.221 4.320 0.002 0.000 0.208 61 K C 2.154 178.761 176.600 0.012 0.000 1.048 61 K CA 1.663 57.954 56.287 0.006 0.000 0.928 61 K CB -0.656 31.839 32.500 -0.008 0.000 0.713 61 K HN 0.468 nan 8.250 nan 0.000 0.442 62 A N -0.289 122.533 122.820 0.003 0.000 1.968 62 A HA -0.157 4.164 4.320 0.002 0.000 0.217 62 A C 1.952 179.581 177.584 0.075 0.000 1.169 62 A CA 1.602 53.648 52.037 0.015 0.000 0.638 62 A CB -0.619 18.369 19.000 -0.019 0.000 0.812 62 A HN 0.403 nan 8.150 nan 0.000 0.446 63 H N -0.244 118.835 119.070 0.016 0.000 2.395 63 H HA 0.046 4.603 4.556 0.002 0.000 0.299 63 H C 2.155 177.541 175.328 0.096 0.000 1.070 63 H CA 1.537 57.653 56.048 0.113 0.000 1.356 63 H CB -0.497 29.433 29.762 0.281 0.000 1.401 63 H HN 0.321 nan 8.280 nan 0.000 0.524 64 G N 0.859 109.665 108.800 0.010 0.000 2.440 64 G HA2 -0.292 3.669 3.960 0.002 0.000 0.218 64 G HA3 -0.292 3.669 3.960 0.002 0.000 0.218 64 G C 1.787 176.663 174.900 -0.040 0.000 1.154 64 G CA 0.760 45.833 45.100 -0.044 0.000 0.767 64 G HN 0.292 nan 8.290 nan 0.000 0.552 65 K N 0.982 121.376 120.400 -0.011 0.000 2.097 65 K HA -0.057 4.264 4.320 0.002 0.000 0.206 65 K C 2.356 178.972 176.600 0.026 0.000 1.049 65 K CA 1.489 57.783 56.287 0.012 0.000 0.933 65 K CB -0.242 32.267 32.500 0.015 0.000 0.717 65 K HN 0.408 nan 8.250 nan 0.000 0.442 66 K N 0.224 120.624 120.400 -0.000 0.000 2.062 66 K HA -0.051 4.270 4.320 0.002 0.000 0.205 66 K C 2.000 178.608 176.600 0.012 0.000 1.051 66 K CA 0.833 57.131 56.287 0.018 0.000 0.941 66 K CB 0.129 32.653 32.500 0.039 0.000 0.719 66 K HN -0.104 nan 8.250 nan 0.000 0.440 67 V N 1.648 121.511 119.914 -0.086 0.000 2.270 67 V HA -0.242 3.880 4.120 0.002 0.000 0.245 67 V C 2.328 178.487 176.094 0.109 0.000 1.043 67 V CA 1.367 63.655 62.300 -0.020 0.000 1.014 67 V CB -0.333 31.413 31.823 -0.128 0.000 0.645 67 V HN 0.411 nan 8.190 nan 0.000 0.447 68 L N 0.322 121.607 121.223 0.104 0.000 2.191 68 L HA -0.093 4.248 4.340 0.002 0.000 0.212 68 L C 2.444 179.517 176.870 0.339 0.000 1.103 68 L CA 1.996 56.969 54.840 0.222 0.000 0.769 68 L CB -1.478 40.662 42.059 0.135 0.000 0.908 68 L HN 0.490 nan 8.230 nan 0.000 0.438 69 G N -0.496 108.437 108.800 0.222 0.000 2.453 69 G HA2 -0.267 3.694 3.960 0.002 0.000 0.215 69 G HA3 -0.267 3.694 3.960 0.002 0.000 0.215 69 G C 1.729 176.770 174.900 0.234 0.000 1.201 69 G CA 0.870 46.096 45.100 0.210 0.000 0.784 69 G HN 0.479 nan 8.290 nan 0.000 0.545 70 A N 0.214 123.165 122.820 0.219 0.000 1.940 70 A HA 0.025 4.346 4.320 0.002 0.000 0.219 70 A C 2.191 179.975 177.584 0.334 0.000 1.176 70 A CA 1.690 53.869 52.037 0.237 0.000 0.631 70 A CB -0.569 18.586 19.000 0.258 0.000 0.814 70 A HN 0.448 nan 8.150 nan 0.000 0.446 71 F N 0.704 120.777 119.950 0.205 0.000 2.075 71 F HA -0.177 4.352 4.527 0.002 0.000 0.297 71 F C 2.723 178.597 175.800 0.124 0.000 1.113 71 F CA 2.017 60.120 58.000 0.171 0.000 1.218 71 F CB -0.492 38.558 39.000 0.084 0.000 0.984 71 F HN 0.234 nan 8.300 nan 0.000 0.472 72 S N 0.183 116.142 115.700 0.432 0.000 2.372 72 S HA -0.262 4.209 4.470 0.002 0.000 0.227 72 S C 1.740 176.415 174.600 0.126 0.000 1.044 72 S CA 2.082 60.503 58.200 0.369 0.000 1.050 72 S CB -0.715 62.875 63.200 0.650 0.000 0.901 72 S HN 0.546 nan 8.310 nan 0.000 0.447 73 D N 0.419 120.890 120.400 0.118 0.000 2.218 73 D HA 0.008 4.650 4.640 0.002 0.000 0.204 73 D C 2.003 178.304 176.300 0.002 0.000 0.976 73 D CA 1.123 55.158 54.000 0.059 0.000 0.853 73 D CB -0.961 39.858 40.800 0.031 0.000 0.939 73 D HN 0.552 nan 8.370 nan 0.000 0.481 74 G N 0.400 109.136 108.800 -0.106 0.000 2.484 74 G HA2 -0.129 3.832 3.960 0.002 0.000 0.218 74 G HA3 -0.129 3.832 3.960 0.002 0.000 0.218 74 G C 1.552 176.373 174.900 -0.131 0.000 1.130 74 G CA -0.042 44.954 45.100 -0.173 0.000 0.784 74 G HN 0.269 nan 8.290 nan 0.000 0.543 75 L N 0.488 121.561 121.223 -0.251 0.000 2.551 75 L HA 0.109 4.450 4.340 0.002 0.000 0.228 75 L C 2.825 179.593 176.870 -0.170 0.000 1.153 75 L CA 0.484 55.143 54.840 -0.302 0.000 0.851 75 L CB -0.003 41.770 42.059 -0.478 0.000 0.959 75 L HN 0.311 nan 8.230 nan 0.000 0.451 76 A N -1.525 121.244 122.820 -0.086 0.000 2.267 76 A HA 0.018 4.339 4.320 0.002 0.000 0.213 76 A C 0.544 177.843 177.584 -0.474 0.000 1.192 76 A CA 0.250 52.157 52.037 -0.217 0.000 0.851 76 A CB -0.318 18.564 19.000 -0.197 0.000 0.881 76 A HN 0.477 nan 8.150 nan 0.000 0.494 77 H N -1.335 117.641 119.070 -0.157 0.000 2.676 77 H HA 0.299 4.856 4.556 0.002 0.000 0.238 77 H C 0.602 175.848 175.328 -0.137 0.000 1.276 77 H CA -0.639 55.321 56.048 -0.147 0.000 0.983 77 H CB 0.203 29.855 29.762 -0.183 0.000 2.000 77 H HN 0.150 nan 8.280 nan 0.000 0.584 78 L N 0.856 122.041 121.223 -0.063 0.000 2.447 78 L HA -0.107 4.234 4.340 0.002 0.000 0.225 78 L C 0.828 177.662 176.870 -0.059 0.000 1.148 78 L CA 1.511 56.300 54.840 -0.084 0.000 0.808 78 L CB -0.169 41.812 42.059 -0.129 0.000 0.928 78 L HN 0.445 nan 8.230 nan 0.000 0.448 79 D N -1.781 118.591 120.400 -0.047 0.000 2.360 79 D HA 0.024 4.665 4.640 0.002 0.000 0.210 79 D C 0.424 176.709 176.300 -0.025 0.000 1.047 79 D CA 0.261 54.239 54.000 -0.037 0.000 0.854 79 D CB 0.216 40.992 40.800 -0.041 0.000 0.936 79 D HN 0.223 nan 8.370 nan 0.000 0.514 80 N N 0.409 119.100 118.700 -0.015 0.000 2.679 80 N HA 0.090 4.832 4.740 0.002 0.000 0.240 80 N C 0.617 176.112 175.510 -0.025 0.000 1.537 80 N CA -0.021 53.017 53.050 -0.020 0.000 0.793 80 N CB 0.019 38.496 38.487 -0.017 0.000 1.391 80 N HN -0.150 nan 8.380 nan 0.000 0.524 81 L N -0.006 121.216 121.223 -0.001 0.000 2.141 81 L HA -0.027 4.314 4.340 0.002 0.000 0.209 81 L C 2.111 179.045 176.870 0.108 0.000 1.094 81 L CA 0.900 55.790 54.840 0.083 0.000 0.763 81 L CB -0.109 42.019 42.059 0.115 0.000 0.908 81 L HN 0.260 nan 8.230 nan 0.000 0.437 82 K N 0.497 120.899 120.400 0.003 0.000 2.009 82 K HA -0.132 4.189 4.320 0.002 0.000 0.210 82 K C 2.069 178.662 176.600 -0.011 0.000 1.049 82 K CA 1.652 57.907 56.287 -0.052 0.000 0.929 82 K CB -0.593 31.770 32.500 -0.227 0.000 0.714 82 K HN 0.314 nan 8.250 nan 0.000 0.440 83 G N -1.077 107.696 108.800 -0.046 0.000 2.448 83 G HA2 -0.168 3.793 3.960 0.002 0.000 0.218 83 G HA3 -0.168 3.793 3.960 0.002 0.000 0.218 83 G C 1.345 176.173 174.900 -0.119 0.000 1.135 83 G CA 1.163 46.234 45.100 -0.048 0.000 0.784 83 G HN 0.291 nan 8.290 nan 0.000 0.543 84 T N 0.582 115.005 114.554 -0.220 0.000 2.821 84 T HA 0.000 4.351 4.350 0.002 0.000 0.267 84 T C 1.530 175.893 174.700 -0.561 0.000 1.046 84 T CA 0.643 62.434 62.100 -0.515 0.000 1.139 84 T CB -0.237 68.135 68.868 -0.826 0.000 0.871 84 T HN 0.307 nan 8.240 nan 0.000 0.454 85 F N 0.548 120.439 119.950 -0.098 0.000 2.664 85 F HA 0.504 5.033 4.527 0.002 0.000 0.303 85 F C 2.095 177.893 175.800 -0.003 0.000 1.092 85 F CA -0.547 57.413 58.000 -0.066 0.000 1.305 85 F CB -0.207 38.734 39.000 -0.099 0.000 1.054 85 F HN 0.071 nan 8.300 nan 0.000 0.565 86 A N 0.361 123.263 122.820 0.137 0.000 1.873 86 A HA -0.233 4.089 4.320 0.002 0.000 0.218 86 A C 2.272 179.925 177.584 0.116 0.000 1.193 86 A CA 2.694 54.819 52.037 0.146 0.000 0.629 86 A CB -1.179 17.886 19.000 0.108 0.000 0.826 86 A HN 0.324 nan 8.150 nan 0.000 0.447 87 T N -0.311 114.289 114.554 0.077 0.000 2.821 87 T HA -0.072 4.280 4.350 0.002 0.000 0.267 87 T C 1.754 176.518 174.700 0.107 0.000 1.046 87 T CA 1.305 63.444 62.100 0.066 0.000 1.139 87 T CB -0.273 68.614 68.868 0.032 0.000 0.871 87 T HN 0.201 nan 8.240 nan 0.000 0.454 88 L N 1.242 122.563 121.223 0.163 0.000 2.093 88 L HA 0.075 4.416 4.340 0.002 0.000 0.208 88 L C 2.669 179.732 176.870 0.321 0.000 1.085 88 L CA 1.321 56.317 54.840 0.261 0.000 0.755 88 L CB -1.062 41.189 42.059 0.320 0.000 0.904 88 L HN 0.205 nan 8.230 nan 0.000 0.435 89 S N -0.854 114.982 115.700 0.227 0.000 2.368 89 S HA -0.188 4.283 4.470 0.002 0.000 0.225 89 S C 1.841 176.529 174.600 0.146 0.000 1.030 89 S CA 1.437 59.779 58.200 0.236 0.000 0.999 89 S CB -0.134 63.209 63.200 0.240 0.000 0.844 89 S HN 0.586 nan 8.310 nan 0.000 0.459 90 E N 0.331 120.582 120.200 0.086 0.000 2.072 90 E HA -0.132 4.220 4.350 0.002 0.000 0.191 90 E C 2.100 178.680 176.600 -0.034 0.000 0.985 90 E CA 1.157 57.559 56.400 0.004 0.000 0.801 90 E CB -0.289 29.420 29.700 0.015 0.000 0.750 90 E HN 0.407 nan 8.360 nan 0.000 0.452 91 L N 0.662 121.897 121.223 0.019 0.000 2.017 91 L HA -0.179 4.162 4.340 0.002 0.000 0.208 91 L C 2.009 178.814 176.870 -0.107 0.000 1.073 91 L CA 1.973 56.787 54.840 -0.043 0.000 0.745 91 L CB -0.341 41.705 42.059 -0.022 0.000 0.894 91 L HN 0.074 nan 8.230 nan 0.000 0.432 92 H N -2.374 116.688 119.070 -0.013 0.000 2.457 92 H HA -0.154 4.404 4.556 0.002 0.000 0.294 92 H C 2.282 177.539 175.328 -0.118 0.000 1.064 92 H CA 1.627 57.712 56.048 0.062 0.000 1.330 92 H CB -0.318 29.675 29.762 0.384 0.000 1.395 92 H HN 0.536 nan 8.280 nan 0.000 0.541 93 C N 0.285 119.375 119.300 -0.350 0.000 2.675 93 C HA -0.089 4.372 4.460 0.002 0.000 0.285 93 C C 2.280 177.006 174.990 -0.439 0.000 1.282 93 C CA 0.963 59.522 59.018 -0.765 0.000 1.708 93 C CB -0.445 26.621 27.740 -1.124 0.000 2.134 93 C HN 0.554 nan 8.230 nan 0.000 0.494 94 D N 0.171 120.383 120.400 -0.313 0.000 2.178 94 D HA -0.061 4.581 4.640 0.002 0.000 0.202 94 D C 2.056 178.163 176.300 -0.322 0.000 0.974 94 D CA 1.313 55.188 54.000 -0.208 0.000 0.841 94 D CB -0.203 40.572 40.800 -0.041 0.000 0.953 94 D HN 0.435 nan 8.370 nan 0.000 0.478 95 K N -0.578 119.615 120.400 -0.344 0.000 2.286 95 K HA 0.285 4.606 4.320 0.002 0.000 0.203 95 K C 1.983 178.356 176.600 -0.377 0.000 1.078 95 K CA 0.130 56.244 56.287 -0.288 0.000 0.957 95 K CB 0.195 32.604 32.500 -0.152 0.000 1.018 95 K HN -0.002 nan 8.250 nan 0.000 0.484 96 L N 0.110 121.122 121.223 -0.352 0.000 2.375 96 L HA 0.107 4.449 4.340 0.002 0.000 0.215 96 L C -0.322 176.482 176.870 -0.111 0.000 1.108 96 L CA 0.083 54.795 54.840 -0.214 0.000 0.830 96 L CB -0.388 41.540 42.059 -0.219 0.000 0.959 96 L HN 0.384 nan 8.230 nan 0.000 0.457 97 H N -0.302 118.791 119.070 0.038 0.000 2.677 97 H HA -0.102 4.455 4.556 0.002 0.000 0.321 97 H C -0.436 174.995 175.328 0.170 0.000 1.171 97 H CA 0.144 56.252 56.048 0.100 0.000 1.139 97 H CB -1.945 27.880 29.762 0.105 0.000 1.515 97 H HN 0.053 nan 8.280 nan 0.000 0.423 98 V N 1.425 121.417 119.914 0.129 0.000 2.383 98 V HA 0.068 4.189 4.120 0.002 0.000 0.275 98 V C 0.926 177.000 176.094 -0.034 0.000 1.036 98 V CA -0.623 61.587 62.300 -0.150 0.000 0.889 98 V CB 1.918 33.591 31.823 -0.250 0.000 0.985 98 V HN 0.321 nan 8.190 nan 0.000 0.459 99 D N 7.382 127.760 120.400 -0.038 0.000 2.417 99 D HA 0.154 4.796 4.640 0.002 0.000 0.250 99 D C -1.574 174.411 176.300 -0.525 0.000 1.166 99 D CA -1.895 52.024 54.000 -0.135 0.000 0.881 99 D CB 1.863 42.673 40.800 0.017 0.000 1.164 99 D HN 0.217 nan 8.370 nan 0.000 0.467 100 P HA -0.121 nan 4.420 nan 0.000 0.226 100 P C 0.881 177.850 177.300 -0.553 0.000 1.146 100 P CA 0.665 63.210 63.100 -0.925 0.000 0.773 100 P CB 0.299 31.654 31.700 -0.575 0.000 0.772 101 E N 0.593 120.590 120.200 -0.337 0.000 2.153 101 E HA -0.189 4.162 4.350 0.002 0.000 0.194 101 E C 1.531 178.029 176.600 -0.171 0.000 0.988 101 E CA 1.449 57.746 56.400 -0.172 0.000 0.811 101 E CB -1.107 28.544 29.700 -0.082 0.000 0.746 101 E HN 0.257 nan 8.360 nan 0.000 0.466 102 N N -0.972 117.565 118.700 -0.270 0.000 2.223 102 N HA -0.137 4.604 4.740 0.002 0.000 0.185 102 N C 1.098 176.544 175.510 -0.107 0.000 1.016 102 N CA 1.205 54.140 53.050 -0.192 0.000 0.863 102 N CB -0.195 38.148 38.487 -0.240 0.000 0.983 102 N HN 0.154 nan 8.380 nan 0.000 0.429 103 F N 0.834 120.734 119.950 -0.084 0.000 2.234 103 F HA 0.007 4.535 4.527 0.002 0.000 0.299 103 F C 2.229 177.985 175.800 -0.073 0.000 1.087 103 F CA 0.726 58.665 58.000 -0.101 0.000 1.340 103 F CB -0.518 38.389 39.000 -0.155 0.000 1.031 103 F HN -0.075 nan 8.300 nan 0.000 0.500 104 R N 0.092 120.636 120.500 0.074 0.000 2.073 104 R HA -0.020 4.321 4.340 0.002 0.000 0.229 104 R C 2.272 178.567 176.300 -0.008 0.000 1.120 104 R CA 0.826 56.944 56.100 0.029 0.000 0.967 104 R CB -0.560 29.738 30.300 -0.004 0.000 0.862 104 R HN 0.248 nan 8.270 nan 0.000 0.436 105 L N 0.280 121.459 121.223 -0.072 0.000 2.012 105 L HA -0.220 4.121 4.340 0.002 0.000 0.210 105 L C 2.312 179.171 176.870 -0.019 0.000 1.073 105 L CA 0.977 55.719 54.840 -0.163 0.000 0.748 105 L CB -0.546 41.304 42.059 -0.347 0.000 0.891 105 L HN 0.217 nan 8.230 nan 0.000 0.431 106 L N 0.386 121.624 121.223 0.026 0.000 2.012 106 L HA -0.106 4.236 4.340 0.002 0.000 0.210 106 L C 2.413 179.301 176.870 0.029 0.000 1.073 106 L CA 2.143 57.012 54.840 0.049 0.000 0.748 106 L CB -1.090 41.011 42.059 0.070 0.000 0.891 106 L HN 0.162 nan 8.230 nan 0.000 0.431 107 G N -0.673 108.151 108.800 0.040 0.000 2.491 107 G HA2 -0.368 3.593 3.960 0.002 0.000 0.218 107 G HA3 -0.368 3.593 3.960 0.002 0.000 0.218 107 G C 1.468 176.406 174.900 0.063 0.000 1.180 107 G CA 1.055 46.185 45.100 0.050 0.000 0.774 107 G HN 0.462 nan 8.290 nan 0.000 0.562 108 N N 0.109 118.850 118.700 0.069 0.000 2.188 108 N HA -0.066 4.675 4.740 0.002 0.000 0.184 108 N C 2.334 177.898 175.510 0.090 0.000 1.018 108 N CA 0.924 54.028 53.050 0.090 0.000 0.858 108 N CB -0.467 38.073 38.487 0.089 0.000 0.989 108 N HN 0.200 nan 8.380 nan 0.000 0.426 109 V N 1.362 121.331 119.914 0.091 0.000 2.295 109 V HA -0.178 3.943 4.120 0.002 0.000 0.246 109 V C 2.361 178.464 176.094 0.015 0.000 1.049 109 V CA 0.982 63.324 62.300 0.071 0.000 1.024 109 V CB -0.534 31.343 31.823 0.090 0.000 0.648 109 V HN 0.199 nan 8.190 nan 0.000 0.447 110 L N 0.254 121.473 121.223 -0.007 0.000 1.990 110 L HA -0.183 4.158 4.340 0.002 0.000 0.213 110 L C 2.401 179.241 176.870 -0.050 0.000 1.072 110 L CA 2.098 56.905 54.840 -0.054 0.000 0.755 110 L CB -0.766 41.218 42.059 -0.125 0.000 0.889 110 L HN 0.159 nan 8.230 nan 0.000 0.432 111 V N -1.137 118.784 119.914 0.011 0.000 2.392 111 V HA -0.372 3.750 4.120 0.002 0.000 0.249 111 V C 2.636 178.686 176.094 -0.074 0.000 1.059 111 V CA 1.894 64.210 62.300 0.027 0.000 1.051 111 V CB -0.928 31.012 31.823 0.194 0.000 0.658 111 V HN 0.665 nan 8.190 nan 0.000 0.455 112 C N -1.001 118.289 119.300 -0.016 0.000 2.440 112 C HA -0.058 4.404 4.460 0.002 0.000 0.278 112 C C 2.737 177.700 174.990 -0.044 0.000 1.295 112 C CA 0.535 59.541 59.018 -0.019 0.000 1.738 112 C CB -0.722 27.017 27.740 -0.001 0.000 1.987 112 C HN 0.438 nan 8.230 nan 0.000 0.492 113 V N 1.056 120.946 119.914 -0.040 0.000 2.358 113 V HA -0.201 3.920 4.120 0.002 0.000 0.246 113 V C 2.349 178.445 176.094 0.004 0.000 1.047 113 V CA 1.797 64.117 62.300 0.032 0.000 1.035 113 V CB -0.569 31.260 31.823 0.010 0.000 0.658 113 V HN 0.548 nan 8.190 nan 0.000 0.452 114 L N 0.003 121.099 121.223 -0.212 0.000 2.083 114 L HA -0.167 4.174 4.340 0.002 0.000 0.209 114 L C 2.700 179.283 176.870 -0.478 0.000 1.083 114 L CA 1.587 56.212 54.840 -0.359 0.000 0.752 114 L CB -0.777 40.871 42.059 -0.685 0.000 0.899 114 L HN 0.364 nan 8.230 nan 0.000 0.433 115 A N -0.750 121.673 122.820 -0.663 0.000 1.898 115 A HA -0.283 4.038 4.320 0.002 0.000 0.216 115 A C 2.141 179.730 177.584 0.007 0.000 1.181 115 A CA 1.766 53.622 52.037 -0.302 0.000 0.620 115 A CB -0.787 18.181 19.000 -0.053 0.000 0.819 115 A HN 0.473 nan 8.150 nan 0.000 0.442 116 H N -0.628 118.389 119.070 -0.088 0.000 2.319 116 H HA -0.182 4.375 4.556 0.002 0.000 0.297 116 H C 2.026 177.277 175.328 -0.128 0.000 1.097 116 H CA 2.340 58.341 56.048 -0.077 0.000 1.285 116 H CB -0.398 29.323 29.762 -0.068 0.000 1.368 116 H HN 0.637 nan 8.280 nan 0.000 0.495 117 H N -1.526 117.383 119.070 -0.268 0.000 2.307 117 H HA -0.077 4.480 4.556 0.002 0.000 0.303 117 H C 1.450 176.483 175.328 -0.491 0.000 1.073 117 H CA 1.613 57.390 56.048 -0.453 0.000 1.338 117 H CB -0.152 29.301 29.762 -0.516 0.000 1.389 117 H HN 0.376 nan 8.280 nan 0.000 0.503 118 F N 0.232 120.180 119.950 -0.004 0.000 2.727 118 F HA 0.157 4.685 4.527 0.002 0.000 0.302 118 F C 2.004 177.839 175.800 0.058 0.000 1.097 118 F CA 0.317 58.337 58.000 0.034 0.000 1.330 118 F CB 0.053 39.102 39.000 0.082 0.000 1.084 118 F HN 0.220 nan 8.300 nan 0.000 0.578 119 G N 1.917 110.807 108.800 0.149 0.000 2.678 119 G HA2 -0.478 3.483 3.960 0.002 0.000 0.362 119 G HA3 -0.478 3.483 3.960 0.002 0.000 0.362 119 G C 1.664 176.678 174.900 0.191 0.000 1.169 119 G CA 1.320 46.494 45.100 0.124 0.000 0.933 119 G HN 0.336 nan 8.290 nan 0.000 0.587 120 K N 0.387 120.870 120.400 0.138 0.000 2.052 120 K HA -0.245 4.076 4.320 0.002 0.000 0.215 120 K C 2.267 178.960 176.600 0.154 0.000 1.053 120 K CA 2.070 58.431 56.287 0.123 0.000 0.934 120 K CB -0.473 32.080 32.500 0.089 0.000 0.717 120 K HN 0.636 nan 8.250 nan 0.000 0.450 121 E N 0.097 120.417 120.200 0.200 0.000 2.209 121 E HA -0.135 4.216 4.350 0.002 0.000 0.196 121 E C 0.184 176.910 176.600 0.210 0.000 0.993 121 E CA 0.515 57.035 56.400 0.199 0.000 0.819 121 E CB -0.073 29.790 29.700 0.272 0.000 0.745 121 E HN 0.179 nan 8.360 nan 0.000 0.477 122 F N 1.900 121.910 119.950 0.100 0.000 2.573 122 F HA 0.094 4.622 4.527 0.002 0.000 0.349 122 F C 0.249 176.088 175.800 0.065 0.000 1.213 122 F CA -0.410 57.630 58.000 0.067 0.000 1.300 122 F CB -0.290 38.768 39.000 0.097 0.000 1.661 122 F HN -0.210 nan 8.300 nan 0.000 0.616 123 T N 1.659 116.143 114.554 -0.116 0.000 2.860 123 T HA 0.225 4.577 4.350 0.002 0.000 0.299 123 T C -1.590 172.996 174.700 -0.190 0.000 1.045 123 T CA -1.538 60.505 62.100 -0.096 0.000 1.071 123 T CB 1.347 70.185 68.868 -0.051 0.000 0.985 123 T HN 0.171 nan 8.240 nan 0.000 0.537 124 P HA -0.071 nan 4.420 nan 0.000 0.216 124 P C -1.453 175.784 177.300 -0.105 0.000 1.157 124 P CA 1.492 64.544 63.100 -0.080 0.000 0.880 124 P CB -1.101 30.582 31.700 -0.028 0.000 0.791 125 P HA -0.078 nan 4.420 nan 0.000 0.219 125 P C 1.514 178.747 177.300 -0.112 0.000 1.150 125 P CA 1.013 64.065 63.100 -0.079 0.000 0.814 125 P CB -0.402 31.264 31.700 -0.057 0.000 0.787 126 V N 0.064 119.868 119.914 -0.182 0.000 2.453 126 V HA -0.222 3.899 4.120 0.002 0.000 0.247 126 V C 2.762 178.679 176.094 -0.294 0.000 1.048 126 V CA 1.743 63.920 62.300 -0.205 0.000 1.049 126 V CB -1.254 30.438 31.823 -0.220 0.000 0.672 126 V HN 0.175 nan 8.190 nan 0.000 0.457 127 Q N 0.520 119.987 119.800 -0.556 0.000 2.084 127 Q HA -0.227 4.114 4.340 0.002 0.000 0.202 127 Q C 2.245 178.231 176.000 -0.024 0.000 0.978 127 Q CA 2.143 57.720 55.803 -0.376 0.000 0.844 127 Q CB -0.321 28.257 28.738 -0.267 0.000 0.898 127 Q HN 0.587 nan 8.270 nan 0.000 0.426 128 A N 0.975 123.767 122.820 -0.046 0.000 1.917 128 A HA -0.183 4.138 4.320 0.002 0.000 0.219 128 A C 2.323 179.908 177.584 0.002 0.000 1.182 128 A CA 1.994 54.028 52.037 -0.005 0.000 0.633 128 A CB -1.114 17.873 19.000 -0.021 0.000 0.819 128 A HN 0.609 nan 8.150 nan 0.000 0.448 129 A N -1.990 120.816 122.820 -0.025 0.000 1.930 129 A HA -0.037 4.284 4.320 0.002 0.000 0.217 129 A C 2.092 179.624 177.584 -0.086 0.000 1.175 129 A CA 1.469 53.461 52.037 -0.075 0.000 0.627 129 A CB -0.709 18.220 19.000 -0.118 0.000 0.815 129 A HN 0.586 nan 8.150 nan 0.000 0.443 130 Y N 0.146 120.462 120.300 0.026 0.000 2.242 130 Y HA -0.179 4.372 4.550 0.002 0.000 0.291 130 Y C 2.827 178.795 175.900 0.112 0.000 1.137 130 Y CA 1.688 59.858 58.100 0.116 0.000 1.181 130 Y CB -0.009 38.612 38.460 0.268 0.000 0.989 130 Y HN 0.310 nan 8.280 nan 0.000 0.527 131 Q N 0.522 120.451 119.800 0.214 0.000 2.135 131 Q HA -0.204 4.137 4.340 0.002 0.000 0.204 131 Q C 1.946 177.998 176.000 0.087 0.000 0.981 131 Q CA 1.489 57.381 55.803 0.149 0.000 0.856 131 Q CB -0.294 28.511 28.738 0.112 0.000 0.902 131 Q HN 0.527 nan 8.270 nan 0.000 0.425 132 K N -0.018 120.407 120.400 0.041 0.000 2.148 132 K HA -0.050 4.272 4.320 0.002 0.000 0.204 132 K C 2.191 178.785 176.600 -0.011 0.000 1.050 132 K CA 0.961 57.253 56.287 0.007 0.000 0.942 132 K CB 0.070 32.557 32.500 -0.021 0.000 0.724 132 K HN -0.007 nan 8.250 nan 0.000 0.446 133 V N 1.405 121.301 119.914 -0.030 0.000 2.323 133 V HA -0.202 3.919 4.120 0.002 0.000 0.244 133 V C 2.409 178.528 176.094 0.043 0.000 1.041 133 V CA 1.720 63.985 62.300 -0.059 0.000 1.025 133 V CB -0.464 31.252 31.823 -0.180 0.000 0.656 133 V HN 0.218 nan 8.190 nan 0.000 0.451 134 V N -0.384 119.621 119.914 0.153 0.000 2.490 134 V HA -0.150 3.971 4.120 0.002 0.000 0.250 134 V C 2.448 178.595 176.094 0.088 0.000 1.061 134 V CA 1.964 64.376 62.300 0.187 0.000 1.064 134 V CB -1.343 30.599 31.823 0.199 0.000 0.670 134 V HN 0.376 nan 8.190 nan 0.000 0.461 135 A N 1.431 124.288 122.820 0.062 0.000 1.873 135 A HA 0.089 4.410 4.320 0.002 0.000 0.215 135 A C 2.442 180.029 177.584 0.006 0.000 1.186 135 A CA 1.923 53.981 52.037 0.035 0.000 0.616 135 A CB -1.579 17.442 19.000 0.035 0.000 0.823 135 A HN 0.709 nan 8.150 nan 0.000 0.442 136 G N -0.468 108.328 108.800 -0.007 0.000 2.440 136 G HA2 -0.154 3.808 3.960 0.002 0.000 0.218 136 G HA3 -0.154 3.808 3.960 0.002 0.000 0.218 136 G C 1.527 176.389 174.900 -0.064 0.000 1.154 136 G CA 1.340 46.422 45.100 -0.029 0.000 0.767 136 G HN 0.317 nan 8.290 nan 0.000 0.552 137 V N 1.543 121.400 119.914 -0.095 0.000 2.295 137 V HA -0.140 3.981 4.120 0.002 0.000 0.246 137 V C 3.346 179.265 176.094 -0.292 0.000 1.049 137 V CA 2.083 64.236 62.300 -0.245 0.000 1.024 137 V CB -0.909 30.774 31.823 -0.233 0.000 0.648 137 V HN 0.489 nan 8.190 nan 0.000 0.447 138 A N 0.025 122.763 122.820 -0.137 0.000 1.908 138 A HA -0.260 4.061 4.320 0.002 0.000 0.218 138 A C 2.114 179.671 177.584 -0.044 0.000 1.181 138 A CA 2.131 54.127 52.037 -0.067 0.000 0.627 138 A CB -0.753 18.283 19.000 0.061 0.000 0.818 138 A HN 0.649 nan 8.150 nan 0.000 0.445 139 N N 0.053 118.735 118.700 -0.030 0.000 2.120 139 N HA -0.144 4.597 4.740 0.002 0.000 0.188 139 N C 2.019 177.539 175.510 0.017 0.000 1.024 139 N CA 1.343 54.397 53.050 0.006 0.000 0.852 139 N CB -0.253 38.238 38.487 0.006 0.000 1.003 139 N HN 0.495 nan 8.380 nan 0.000 0.424 140 A N 1.440 124.238 122.820 -0.036 0.000 1.930 140 A HA -0.042 4.279 4.320 0.002 0.000 0.217 140 A C 2.268 179.864 177.584 0.020 0.000 1.175 140 A CA 0.827 52.873 52.037 0.016 0.000 0.627 140 A CB -0.610 18.424 19.000 0.057 0.000 0.815 140 A HN 0.178 nan 8.150 nan 0.000 0.443 141 L N -1.048 120.047 121.223 -0.213 0.000 2.201 141 L HA -0.120 4.222 4.340 0.002 0.000 0.212 141 L C 2.797 179.700 176.870 0.054 0.000 1.105 141 L CA 0.872 55.520 54.840 -0.321 0.000 0.775 141 L CB -0.222 41.180 42.059 -1.095 0.000 0.913 141 L HN 0.444 nan 8.230 nan 0.000 0.440 142 A N -1.817 121.065 122.820 0.103 0.000 2.178 142 A HA -0.165 4.156 4.320 0.002 0.000 0.211 142 A C 2.116 179.855 177.584 0.258 0.000 1.157 142 A CA 0.363 52.463 52.037 0.104 0.000 0.780 142 A CB -0.731 18.266 19.000 -0.004 0.000 0.828 142 A HN 0.482 nan 8.150 nan 0.000 0.476 143 H N 0.740 119.909 119.070 0.166 0.000 2.353 143 H HA -0.091 4.466 4.556 0.002 0.000 0.298 143 H C 0.622 176.073 175.328 0.204 0.000 1.103 143 H CA 1.698 57.837 56.048 0.151 0.000 1.293 143 H CB 0.147 29.967 29.762 0.097 0.000 1.372 143 H HN 0.259 nan 8.280 nan 0.000 0.501 144 K N 0.494 120.927 120.400 0.054 0.000 2.417 144 K HA 0.015 4.336 4.320 0.002 0.000 0.196 144 K C -0.333 176.367 176.600 0.167 0.000 1.023 144 K CA -0.215 56.062 56.287 -0.018 0.000 1.122 144 K CB -0.146 32.363 32.500 0.015 0.000 0.850 144 K HN 0.315 nan 8.250 nan 0.000 0.521 145 Y N 1.696 122.048 120.300 0.085 0.000 2.497 145 Y HA -0.055 4.496 4.550 0.002 0.000 0.334 145 Y C 1.135 177.108 175.900 0.122 0.000 1.199 145 Y CA 0.226 58.385 58.100 0.099 0.000 1.425 145 Y CB 0.444 38.941 38.460 0.061 0.000 1.291 145 Y HN 0.288 nan 8.280 nan 0.000 0.562 146 H N 0.000 119.126 119.070 0.093 0.000 2.539 146 H HA 0.000 4.557 4.556 0.002 0.000 0.296 146 H CA 0.000 56.082 56.048 0.056 0.000 1.023 146 H CB 0.000 29.767 29.762 0.009 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496