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 3b75_1_B 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 0.000 176.139 176.094 0.074 0.000 1.182 1 V CA 0.000 62.320 62.300 0.034 0.000 1.235 1 V CB 0.000 31.823 31.823 -0.001 0.000 1.184 2 H N 6.198 125.251 119.070 -0.027 0.000 2.691 2 H HA 0.624 5.180 4.556 0.000 0.000 0.281 2 H C -1.182 174.125 175.328 -0.034 0.000 1.121 2 H CA -0.400 55.631 56.048 -0.028 0.000 1.254 2 H CB 0.928 30.677 29.762 -0.022 0.000 1.390 2 H HN 0.520 nan 8.280 nan 0.000 0.491 3 L N 3.407 124.466 121.223 -0.274 0.000 2.375 3 L HA 0.232 4.572 4.340 0.000 0.000 0.268 3 L C 1.210 177.854 176.870 -0.377 0.000 1.058 3 L CA -0.774 53.891 54.840 -0.291 0.000 0.803 3 L CB 1.794 43.745 42.059 -0.181 0.000 1.212 3 L HN 0.626 nan 8.230 nan 0.000 0.451 4 T N -2.370 112.020 114.554 -0.273 0.000 2.788 4 T HA 0.200 4.550 4.350 0.000 0.000 0.287 4 T C -1.662 172.960 174.700 -0.130 0.000 1.007 4 T CA -1.402 60.582 62.100 -0.194 0.000 1.005 4 T CB 0.922 69.708 68.868 -0.136 0.000 1.012 4 T HN 0.457 nan 8.240 nan 0.000 0.530 5 P HA -0.129 nan 4.420 nan 0.000 0.218 5 P C 1.035 178.297 177.300 -0.064 0.000 1.149 5 P CA 1.427 64.489 63.100 -0.063 0.000 0.817 5 P CB 0.044 31.719 31.700 -0.042 0.000 0.785 6 E N 0.229 120.389 120.200 -0.066 0.000 2.140 6 E HA -0.070 4.280 4.350 0.000 0.000 0.191 6 E C 2.030 178.583 176.600 -0.077 0.000 0.973 6 E CA 0.345 56.709 56.400 -0.061 0.000 0.829 6 E CB -0.802 28.868 29.700 -0.050 0.000 0.781 6 E HN 0.195 nan 8.360 nan 0.000 0.466 7 E N 1.556 121.698 120.200 -0.096 0.000 2.049 7 E HA -0.207 4.143 4.350 0.000 0.000 0.198 7 E C 1.986 178.502 176.600 -0.141 0.000 1.007 7 E CA 1.413 57.740 56.400 -0.122 0.000 0.809 7 E CB -0.023 29.594 29.700 -0.138 0.000 0.749 7 E HN 0.206 nan 8.360 nan 0.000 0.450 8 K N 0.171 120.493 120.400 -0.131 0.000 2.063 8 K HA -0.127 4.193 4.320 0.000 0.000 0.208 8 K C 2.376 178.916 176.600 -0.100 0.000 1.048 8 K CA 1.404 57.616 56.287 -0.126 0.000 0.928 8 K CB -0.115 32.325 32.500 -0.101 0.000 0.713 8 K HN -0.032 nan 8.250 nan 0.000 0.442 9 S N 0.553 116.208 115.700 -0.074 0.000 2.387 9 S HA -0.073 4.397 4.470 0.000 0.000 0.226 9 S C 2.043 176.617 174.600 -0.044 0.000 1.026 9 S CA 1.011 59.182 58.200 -0.049 0.000 0.972 9 S CB -0.062 63.116 63.200 -0.037 0.000 0.814 9 S HN 0.419 nan 8.310 nan 0.000 0.477 10 A N 0.941 123.726 122.820 -0.059 0.000 1.969 10 A HA -0.008 4.313 4.320 0.000 0.000 0.218 10 A C 2.256 179.818 177.584 -0.036 0.000 1.169 10 A CA 1.222 53.231 52.037 -0.046 0.000 0.635 10 A CB -0.630 18.334 19.000 -0.059 0.000 0.810 10 A HN 0.344 nan 8.150 nan 0.000 0.445 11 V N -0.828 119.014 119.914 -0.121 0.000 2.273 11 V HA -0.179 3.941 4.120 0.000 0.000 0.242 11 V C 2.698 178.784 176.094 -0.014 0.000 1.035 11 V CA 2.350 64.511 62.300 -0.232 0.000 1.013 11 V CB -1.249 30.278 31.823 -0.492 0.000 0.652 11 V HN 0.552 nan 8.190 nan 0.000 0.452 12 T N 0.782 115.316 114.554 -0.033 0.000 2.680 12 T HA -0.297 4.053 4.350 0.000 0.000 0.268 12 T C 1.953 176.721 174.700 0.113 0.000 1.033 12 T CA 2.001 64.132 62.100 0.051 0.000 1.152 12 T CB -0.493 68.375 68.868 0.001 0.000 0.859 12 T HN 0.571 nan 8.240 nan 0.000 0.452 13 A N 0.277 123.133 122.820 0.061 0.000 1.969 13 A HA 0.079 4.399 4.320 0.000 0.000 0.218 13 A C 2.195 179.800 177.584 0.035 0.000 1.169 13 A CA 1.091 53.154 52.037 0.044 0.000 0.635 13 A CB -0.559 18.446 19.000 0.008 0.000 0.810 13 A HN 0.428 nan 8.150 nan 0.000 0.445 14 L N -1.961 119.301 121.223 0.066 0.000 2.270 14 L HA 0.049 4.389 4.340 0.000 0.000 0.210 14 L C 2.130 179.055 176.870 0.091 0.000 1.104 14 L CA 0.855 55.647 54.840 -0.080 0.000 0.804 14 L CB -0.253 41.806 42.059 0.000 0.000 0.937 14 L HN 0.698 nan 8.230 nan 0.000 0.450 15 W N -0.082 121.285 121.300 0.112 0.000 2.418 15 W HA -0.062 4.598 4.660 0.000 0.000 0.292 15 W C 1.912 178.515 176.519 0.139 0.000 1.213 15 W CA 1.082 58.536 57.345 0.181 0.000 1.283 15 W CB -0.163 29.415 29.460 0.197 0.000 1.119 15 W HN 0.312 nan 8.180 nan 0.000 0.542 16 G N 1.065 110.001 108.800 0.228 0.000 2.475 16 G HA2 -0.312 3.649 3.960 0.000 0.000 0.220 16 G HA3 -0.312 3.649 3.960 0.000 0.000 0.220 16 G C 1.431 176.370 174.900 0.066 0.000 1.125 16 G CA 0.856 46.027 45.100 0.118 0.000 0.755 16 G HN 0.273 nan 8.290 nan 0.000 0.565 17 K N -0.239 120.223 120.400 0.104 0.000 2.487 17 K HA 0.194 4.514 4.320 0.000 0.000 0.192 17 K C 0.200 176.923 176.600 0.207 0.000 1.027 17 K CA -0.328 56.070 56.287 0.184 0.000 1.054 17 K CB 0.629 33.309 32.500 0.300 0.000 0.824 17 K HN 0.134 nan 8.250 nan 0.000 0.510 18 V N 3.149 123.091 119.914 0.047 0.000 2.470 18 V HA -0.025 4.095 4.120 0.000 0.000 0.276 18 V C 0.221 176.190 176.094 -0.208 0.000 1.040 18 V CA -0.651 61.554 62.300 -0.157 0.000 1.008 18 V CB 0.592 32.057 31.823 -0.597 0.000 0.990 18 V HN 0.262 nan 8.190 nan 0.000 0.477 19 N N 5.157 123.765 118.700 -0.153 0.000 2.406 19 N HA 0.010 4.750 4.740 0.000 0.000 0.274 19 N C 0.817 176.242 175.510 -0.141 0.000 1.249 19 N CA 0.277 53.252 53.050 -0.124 0.000 0.951 19 N CB 1.248 39.678 38.487 -0.095 0.000 1.241 19 N HN 0.411 nan 8.380 nan 0.000 0.485 20 V N 2.741 122.577 119.914 -0.129 0.000 2.688 20 V HA -0.167 3.954 4.120 0.000 0.000 0.256 20 V C 1.480 177.539 176.094 -0.058 0.000 1.084 20 V CA 1.515 63.755 62.300 -0.100 0.000 1.103 20 V CB -0.293 31.499 31.823 -0.051 0.000 0.688 20 V HN 0.645 nan 8.190 nan 0.000 0.480 21 D N -1.029 119.340 120.400 -0.053 0.000 2.333 21 D HA -0.028 4.612 4.640 0.000 0.000 0.208 21 D C 1.979 178.256 176.300 -0.038 0.000 0.984 21 D CA 0.650 54.629 54.000 -0.036 0.000 0.873 21 D CB 0.450 41.231 40.800 -0.033 0.000 0.935 21 D HN 0.510 nan 8.370 nan 0.000 0.521 22 E N -0.375 119.794 120.200 -0.051 0.000 2.414 22 E HA 0.041 4.391 4.350 0.000 0.000 0.208 22 E C 2.194 178.767 176.600 -0.044 0.000 0.820 22 E CA 0.078 56.455 56.400 -0.039 0.000 1.143 22 E CB 0.665 30.346 29.700 -0.032 0.000 1.150 22 E HN 0.006 nan 8.360 nan 0.000 0.540 23 V N 1.347 121.209 119.914 -0.086 0.000 2.358 23 V HA -0.153 3.967 4.120 0.000 0.000 0.246 23 V C 2.362 178.375 176.094 -0.135 0.000 1.047 23 V CA 2.266 64.476 62.300 -0.150 0.000 1.035 23 V CB -0.789 30.883 31.823 -0.251 0.000 0.658 23 V HN 0.323 nan 8.190 nan 0.000 0.452 24 G N -0.211 108.537 108.800 -0.085 0.000 2.422 24 G HA2 -0.120 3.840 3.960 0.000 0.000 0.218 24 G HA3 -0.120 3.840 3.960 0.000 0.000 0.218 24 G C 1.574 176.468 174.900 -0.009 0.000 1.140 24 G CA 0.867 45.947 45.100 -0.033 0.000 0.775 24 G HN 0.586 nan 8.290 nan 0.000 0.545 25 G N -0.109 108.683 108.800 -0.013 0.000 2.421 25 G HA2 -0.052 3.908 3.960 0.000 0.000 0.217 25 G HA3 -0.052 3.908 3.960 0.000 0.000 0.217 25 G C 1.568 176.453 174.900 -0.025 0.000 1.143 25 G CA 0.762 45.860 45.100 -0.003 0.000 0.784 25 G HN 0.376 nan 8.290 nan 0.000 0.541 26 E N 0.551 120.724 120.200 -0.045 0.000 2.152 26 E HA 0.030 4.380 4.350 0.000 0.000 0.192 26 E C 2.829 179.375 176.600 -0.090 0.000 0.983 26 E CA 0.777 57.140 56.400 -0.062 0.000 0.818 26 E CB -0.002 29.664 29.700 -0.056 0.000 0.758 26 E HN 0.327 nan 8.360 nan 0.000 0.467 27 A N 1.523 124.284 122.820 -0.099 0.000 1.854 27 A HA -0.116 4.204 4.320 0.000 0.000 0.214 27 A C 2.284 179.845 177.584 -0.037 0.000 1.192 27 A CA 0.913 52.895 52.037 -0.092 0.000 0.611 27 A CB -0.839 18.088 19.000 -0.121 0.000 0.832 27 A HN 0.310 nan 8.150 nan 0.000 0.442 28 L N -0.398 120.819 121.223 -0.010 0.000 2.043 28 L HA -0.164 4.176 4.340 0.000 0.000 0.212 28 L C 2.490 179.325 176.870 -0.059 0.000 1.075 28 L CA 1.785 56.621 54.840 -0.007 0.000 0.752 28 L CB -0.666 41.410 42.059 0.028 0.000 0.891 28 L HN 0.445 nan 8.230 nan 0.000 0.432 29 G N -0.635 108.132 108.800 -0.055 0.000 2.421 29 G HA2 -0.274 3.686 3.960 0.000 0.000 0.216 29 G HA3 -0.274 3.686 3.960 0.000 0.000 0.216 29 G C 1.625 176.478 174.900 -0.080 0.000 1.171 29 G CA 0.718 45.780 45.100 -0.064 0.000 0.775 29 G HN 0.349 nan 8.290 nan 0.000 0.543 30 R N -0.658 119.791 120.500 -0.085 0.000 2.115 30 R HA 0.090 4.430 4.340 0.000 0.000 0.230 30 R C 2.459 178.693 176.300 -0.109 0.000 1.111 30 R CA 0.621 56.653 56.100 -0.115 0.000 0.976 30 R CB -0.422 29.801 30.300 -0.128 0.000 0.870 30 R HN 0.347 nan 8.270 nan 0.000 0.445 31 L N 1.098 122.304 121.223 -0.029 0.000 1.997 31 L HA -0.224 4.116 4.340 0.000 0.000 0.216 31 L C 1.897 178.749 176.870 -0.030 0.000 1.074 31 L CA 1.813 56.694 54.840 0.068 0.000 0.763 31 L CB -0.294 41.823 42.059 0.096 0.000 0.890 31 L HN 0.167 nan 8.230 nan 0.000 0.434 32 L N -2.039 119.137 121.223 -0.078 0.000 2.156 32 L HA -0.148 4.192 4.340 0.000 0.000 0.208 32 L C 2.272 179.066 176.870 -0.126 0.000 1.095 32 L CA 0.573 55.355 54.840 -0.096 0.000 0.770 32 L CB -0.397 41.609 42.059 -0.089 0.000 0.914 32 L HN 0.145 nan 8.230 nan 0.000 0.439 33 V N -1.073 118.756 119.914 -0.143 0.000 2.407 33 V HA -0.156 3.964 4.120 0.000 0.000 0.245 33 V C 2.251 178.193 176.094 -0.254 0.000 1.041 33 V CA 1.122 63.326 62.300 -0.160 0.000 1.040 33 V CB 0.190 31.931 31.823 -0.137 0.000 0.671 33 V HN 0.168 nan 8.190 nan 0.000 0.455 34 V N -1.511 118.165 119.914 -0.397 0.000 2.591 34 V HA -0.059 4.062 4.120 0.000 0.000 0.249 34 V C 0.589 176.137 176.094 -0.909 0.000 1.053 34 V CA 1.101 62.992 62.300 -0.682 0.000 1.068 34 V CB -0.535 30.753 31.823 -0.891 0.000 0.689 34 V HN 0.600 nan 8.190 nan 0.000 0.462 35 Y N -0.612 119.466 120.300 -0.369 0.000 2.748 35 Y HA 0.416 4.966 4.550 0.000 0.000 0.359 35 Y C -2.052 173.326 175.900 -0.871 0.000 1.030 35 Y CA -3.101 54.476 58.100 -0.871 0.000 1.169 35 Y CB 0.512 38.335 38.460 -1.061 0.000 1.127 35 Y HN 0.157 nan 8.280 nan 0.000 0.644 36 P HA -0.140 nan 4.420 nan 0.000 0.223 36 P C 1.313 178.561 177.300 -0.086 0.000 1.151 36 P CA 1.248 64.254 63.100 -0.156 0.000 0.787 36 P CB -0.047 31.640 31.700 -0.022 0.000 0.788 37 W N 0.589 121.968 121.300 0.132 0.000 2.480 37 W HA -0.116 4.544 4.660 0.000 0.000 0.257 37 W C 1.357 177.979 176.519 0.172 0.000 1.235 37 W CA 1.569 58.981 57.345 0.112 0.000 1.218 37 W CB -2.464 27.053 29.460 0.094 0.000 1.131 37 W HN -0.039 nan 8.180 nan 0.000 0.606 38 T N -2.154 112.260 114.554 -0.232 0.000 3.023 38 T HA -0.104 4.246 4.350 0.000 0.000 0.266 38 T C 1.581 176.485 174.700 0.340 0.000 1.093 38 T CA 1.273 63.473 62.100 0.167 0.000 1.129 38 T CB -0.518 68.395 68.868 0.076 0.000 0.899 38 T HN 0.441 nan 8.240 nan 0.000 0.491 39 Q N 0.546 120.448 119.800 0.170 0.000 2.181 39 Q HA -0.070 4.270 4.340 0.000 0.000 0.205 39 Q C 2.530 178.601 176.000 0.119 0.000 0.980 39 Q CA 1.060 56.964 55.803 0.168 0.000 0.862 39 Q CB -0.272 28.509 28.738 0.071 0.000 0.905 39 Q HN 0.474 nan 8.270 nan 0.000 0.429 40 R N -0.065 120.459 120.500 0.041 0.000 2.170 40 R HA -0.164 4.176 4.340 0.000 0.000 0.242 40 R C 1.371 177.482 176.300 -0.315 0.000 1.145 40 R CA 1.206 57.221 56.100 -0.143 0.000 0.984 40 R CB -0.077 30.087 30.300 -0.227 0.000 0.869 40 R HN 0.275 nan 8.270 nan 0.000 0.455 41 F N -1.503 118.346 119.950 -0.169 0.000 2.710 41 F HA 0.028 4.555 4.527 0.000 0.000 0.298 41 F C 0.617 175.894 175.800 -0.872 0.000 1.137 41 F CA 0.483 58.178 58.000 -0.508 0.000 1.444 41 F CB 0.338 38.929 39.000 -0.682 0.000 1.111 41 F HN -0.101 nan 8.300 nan 0.000 0.580 42 F N -0.609 119.218 119.950 -0.205 0.000 2.879 42 F HA 0.244 4.771 4.527 0.000 0.000 0.354 42 F C 1.235 176.829 175.800 -0.344 0.000 1.291 42 F CA -0.471 57.173 58.000 -0.593 0.000 1.238 42 F CB -0.327 38.142 39.000 -0.887 0.000 1.005 42 F HN -0.103 nan 8.300 nan 0.000 0.508 43 E N 0.175 120.326 120.200 -0.082 0.000 2.274 43 E HA -0.144 4.206 4.350 0.000 0.000 0.194 43 E C 2.205 178.849 176.600 0.072 0.000 0.996 43 E CA 1.264 57.666 56.400 0.002 0.000 0.840 43 E CB 0.111 29.794 29.700 -0.027 0.000 0.772 43 E HN 0.380 nan 8.360 nan 0.000 0.491 44 S N -0.314 115.446 115.700 0.099 0.000 2.555 44 S HA -0.024 4.446 4.470 0.000 0.000 0.230 44 S C 1.494 176.325 174.600 0.385 0.000 0.978 44 S CA 0.273 58.595 58.200 0.203 0.000 0.934 44 S CB -0.418 62.904 63.200 0.203 0.000 0.766 44 S HN 0.257 nan 8.310 nan 0.000 0.533 45 F N 1.726 121.729 119.950 0.088 0.000 2.416 45 F HA 0.294 4.821 4.527 0.000 0.000 0.296 45 F C 2.091 177.920 175.800 0.048 0.000 1.099 45 F CA 0.119 58.165 58.000 0.077 0.000 1.427 45 F CB 0.102 39.157 39.000 0.092 0.000 1.079 45 F HN 0.597 nan 8.300 nan 0.000 0.536 46 G N 0.239 109.178 108.800 0.232 0.000 2.659 46 G HA2 -0.235 3.725 3.960 0.000 0.000 0.214 46 G HA3 -0.235 3.725 3.960 0.000 0.000 0.214 46 G C -1.245 173.717 174.900 0.104 0.000 1.191 46 G CA -0.419 44.758 45.100 0.128 0.000 1.141 46 G HN 0.056 nan 8.290 nan 0.000 0.581 47 D N 1.655 122.101 120.400 0.076 0.000 2.338 47 D HA 0.555 5.195 4.640 0.000 0.000 0.255 47 D C 1.038 177.372 176.300 0.056 0.000 1.237 47 D CA 0.134 54.166 54.000 0.054 0.000 0.883 47 D CB 0.356 41.176 40.800 0.034 0.000 1.087 47 D HN 0.422 nan 8.370 nan 0.000 0.485 48 L N 2.643 123.896 121.223 0.050 0.000 3.358 48 L HA 0.080 4.420 4.340 0.000 0.000 0.301 48 L C 1.840 178.722 176.870 0.020 0.000 1.276 48 L CA -0.173 54.690 54.840 0.038 0.000 1.028 48 L CB 0.308 42.397 42.059 0.051 0.000 1.421 48 L HN 0.282 nan 8.230 nan 0.000 0.604 49 S N -1.262 114.449 115.700 0.018 0.000 2.402 49 S HA -0.057 4.413 4.470 0.000 0.000 0.229 49 S C 1.117 175.719 174.600 0.003 0.000 1.021 49 S CA 1.018 59.225 58.200 0.012 0.000 0.974 49 S CB -0.357 62.850 63.200 0.012 0.000 0.800 49 S HN 0.492 nan 8.310 nan 0.000 0.484 50 T N -1.800 112.754 114.554 -0.001 0.000 2.916 50 T HA 0.587 4.937 4.350 0.000 0.000 0.292 50 T C -2.636 172.054 174.700 -0.017 0.000 1.055 50 T CA -1.993 60.101 62.100 -0.010 0.000 1.009 50 T CB 1.668 70.531 68.868 -0.008 0.000 1.118 50 T HN -0.188 nan 8.240 nan 0.000 0.497 51 P HA -0.066 nan 4.420 nan 0.000 0.216 51 P C 0.946 178.228 177.300 -0.030 0.000 1.150 51 P CA 1.168 64.245 63.100 -0.038 0.000 0.843 51 P CB 0.099 31.772 31.700 -0.045 0.000 0.787 52 D N -1.260 119.127 120.400 -0.023 0.000 2.249 52 D HA 0.009 4.649 4.640 0.000 0.000 0.205 52 D C 1.899 178.192 176.300 -0.012 0.000 0.962 52 D CA 0.874 54.863 54.000 -0.018 0.000 0.860 52 D CB -0.057 40.734 40.800 -0.016 0.000 0.955 52 D HN 0.085 nan 8.370 nan 0.000 0.505 53 A N 1.095 123.910 122.820 -0.008 0.000 1.902 53 A HA -0.119 4.201 4.320 0.000 0.000 0.217 53 A C 2.527 180.114 177.584 0.004 0.000 1.181 53 A CA 0.962 52.999 52.037 0.001 0.000 0.623 53 A CB -0.729 18.275 19.000 0.007 0.000 0.818 53 A HN 0.080 nan 8.150 nan 0.000 0.443 54 V N 0.095 120.008 119.914 -0.002 0.000 2.255 54 V HA -0.298 3.822 4.120 0.000 0.000 0.247 54 V C 2.644 178.732 176.094 -0.010 0.000 1.051 54 V CA 2.141 64.439 62.300 -0.002 0.000 1.018 54 V CB -0.688 31.122 31.823 -0.023 0.000 0.641 54 V HN 0.515 nan 8.190 nan 0.000 0.445 55 M N 0.439 120.027 119.600 -0.020 0.000 2.319 55 M HA 0.044 4.524 4.480 0.000 0.000 0.265 55 M C 1.871 178.160 176.300 -0.018 0.000 1.068 55 M CA 1.510 56.796 55.300 -0.023 0.000 1.118 55 M CB -1.438 31.145 32.600 -0.028 0.000 1.395 55 M HN 0.428 nan 8.290 nan 0.000 0.435 56 G N 0.682 109.474 108.800 -0.015 0.000 3.518 56 G HA2 -0.009 3.951 3.960 0.000 0.000 0.273 56 G HA3 -0.009 3.951 3.960 0.000 0.000 0.273 56 G C 0.196 175.088 174.900 -0.013 0.000 1.199 56 G CA -0.290 44.801 45.100 -0.015 0.000 0.899 56 G HN 0.317 nan 8.290 nan 0.000 0.533 57 N N 0.878 119.571 118.700 -0.012 0.000 2.426 57 N HA 0.242 4.982 4.740 0.000 0.000 0.275 57 N C -1.806 173.679 175.510 -0.042 0.000 1.019 57 N CA -1.733 51.308 53.050 -0.015 0.000 0.941 57 N CB 2.752 41.247 38.487 0.012 0.000 1.123 57 N HN -0.145 nan 8.380 nan 0.000 0.486 58 P HA -0.002 nan 4.420 nan 0.000 0.229 58 P C 0.828 178.048 177.300 -0.132 0.000 1.160 58 P CA 0.900 63.956 63.100 -0.073 0.000 0.777 58 P CB 0.519 32.184 31.700 -0.059 0.000 0.814 59 K N -0.340 119.928 120.400 -0.220 0.000 2.076 59 K HA 0.016 4.337 4.320 0.000 0.000 0.204 59 K C 2.023 178.349 176.600 -0.457 0.000 1.051 59 K CA 0.892 56.876 56.287 -0.505 0.000 0.949 59 K CB -1.156 30.803 32.500 -0.902 0.000 0.726 59 K HN 0.071 nan 8.250 nan 0.000 0.443 60 V N 2.373 122.181 119.914 -0.177 0.000 2.295 60 V HA -0.251 3.869 4.120 0.000 0.000 0.246 60 V C 2.266 178.374 176.094 0.023 0.000 1.049 60 V CA 1.770 64.088 62.300 0.030 0.000 1.024 60 V CB -0.411 31.440 31.823 0.047 0.000 0.648 60 V HN 0.329 nan 8.190 nan 0.000 0.447 61 K N 0.229 120.615 120.400 -0.024 0.000 2.026 61 K HA -0.132 4.188 4.320 0.000 0.000 0.208 61 K C 2.325 178.921 176.600 -0.008 0.000 1.048 61 K CA 1.544 57.822 56.287 -0.015 0.000 0.929 61 K CB -0.473 32.010 32.500 -0.028 0.000 0.713 61 K HN 0.467 nan 8.250 nan 0.000 0.439 62 A N 0.931 123.731 122.820 -0.033 0.000 1.877 62 A HA -0.235 4.085 4.320 0.000 0.000 0.216 62 A C 1.995 179.602 177.584 0.037 0.000 1.186 62 A CA 1.901 53.927 52.037 -0.018 0.000 0.620 62 A CB -0.844 18.125 19.000 -0.052 0.000 0.822 62 A HN 0.416 nan 8.150 nan 0.000 0.443 63 H N -0.537 118.519 119.070 -0.023 0.000 2.387 63 H HA 0.001 4.557 4.556 0.000 0.000 0.299 63 H C 2.144 177.548 175.328 0.127 0.000 1.090 63 H CA 1.681 57.796 56.048 0.113 0.000 1.332 63 H CB -0.415 29.523 29.762 0.293 0.000 1.386 63 H HN 0.379 nan 8.280 nan 0.000 0.516 64 G N 0.844 109.727 108.800 0.138 0.000 2.469 64 G HA2 -0.360 3.600 3.960 0.000 0.000 0.219 64 G HA3 -0.360 3.600 3.960 0.000 0.000 0.219 64 G C 1.492 176.415 174.900 0.040 0.000 1.150 64 G CA 1.169 46.317 45.100 0.081 0.000 0.763 64 G HN 0.630 nan 8.290 nan 0.000 0.561 65 K N 0.524 120.937 120.400 0.022 0.000 2.439 65 K HA 0.114 4.434 4.320 0.000 0.000 0.197 65 K C 2.033 178.653 176.600 0.034 0.000 1.041 65 K CA 0.912 57.215 56.287 0.026 0.000 0.970 65 K CB -0.019 32.489 32.500 0.013 0.000 0.773 65 K HN 0.228 nan 8.250 nan 0.000 0.479 66 K N 1.081 121.472 120.400 -0.015 0.000 2.076 66 K HA -0.012 4.308 4.320 0.000 0.000 0.204 66 K C 2.094 178.704 176.600 0.017 0.000 1.051 66 K CA 0.981 57.246 56.287 -0.037 0.000 0.949 66 K CB -0.157 32.258 32.500 -0.142 0.000 0.726 66 K HN -0.061 nan 8.250 nan 0.000 0.443 67 V N 2.608 122.533 119.914 0.017 0.000 2.255 67 V HA -0.260 3.860 4.120 0.000 0.000 0.247 67 V C 2.332 178.664 176.094 0.396 0.000 1.051 67 V CA 1.522 63.948 62.300 0.211 0.000 1.018 67 V CB -0.476 31.496 31.823 0.249 0.000 0.641 67 V HN 0.344 nan 8.190 nan 0.000 0.445 68 L N 0.486 121.887 121.223 0.297 0.000 2.012 68 L HA -0.178 4.162 4.340 0.000 0.000 0.210 68 L C 2.511 179.629 176.870 0.414 0.000 1.073 68 L CA 2.478 57.528 54.840 0.351 0.000 0.748 68 L CB -1.375 40.778 42.059 0.157 0.000 0.891 68 L HN 0.493 nan 8.230 nan 0.000 0.431 69 G N -0.905 108.050 108.800 0.258 0.000 2.440 69 G HA2 -0.302 3.658 3.960 0.000 0.000 0.218 69 G HA3 -0.302 3.658 3.960 0.000 0.000 0.218 69 G C 1.664 176.687 174.900 0.204 0.000 1.154 69 G CA 0.914 46.141 45.100 0.213 0.000 0.767 69 G HN 0.566 nan 8.290 nan 0.000 0.552 70 A N 0.006 122.940 122.820 0.189 0.000 1.969 70 A HA 0.195 4.515 4.320 0.000 0.000 0.218 70 A C 2.151 179.849 177.584 0.191 0.000 1.169 70 A CA 1.111 53.211 52.037 0.105 0.000 0.635 70 A CB -0.455 18.603 19.000 0.096 0.000 0.810 70 A HN 0.303 nan 8.150 nan 0.000 0.445 71 F N 0.674 120.779 119.950 0.258 0.000 2.146 71 F HA -0.150 4.377 4.527 0.000 0.000 0.298 71 F C 2.822 178.675 175.800 0.087 0.000 1.096 71 F CA 1.749 59.882 58.000 0.222 0.000 1.275 71 F CB -0.270 38.884 39.000 0.256 0.000 1.008 71 F HN 0.151 nan 8.300 nan 0.000 0.480 72 S N -0.231 115.708 115.700 0.398 0.000 2.359 72 S HA -0.211 4.259 4.470 0.000 0.000 0.224 72 S C 1.580 176.240 174.600 0.100 0.000 1.035 72 S CA 1.573 59.941 58.200 0.280 0.000 1.018 72 S CB -0.423 63.050 63.200 0.455 0.000 0.876 72 S HN 0.363 nan 8.310 nan 0.000 0.448 73 D N 1.026 121.484 120.400 0.096 0.000 2.263 73 D HA -0.019 4.621 4.640 0.000 0.000 0.208 73 D C 2.010 178.349 176.300 0.065 0.000 0.971 73 D CA 0.932 54.971 54.000 0.065 0.000 0.867 73 D CB -0.645 40.141 40.800 -0.022 0.000 0.929 73 D HN 0.468 nan 8.370 nan 0.000 0.492 74 G N 1.189 110.026 108.800 0.062 0.000 2.484 74 G HA2 -0.203 3.757 3.960 0.000 0.000 0.215 74 G HA3 -0.203 3.757 3.960 0.000 0.000 0.215 74 G C 1.762 176.664 174.900 0.003 0.000 1.219 74 G CA 0.375 45.555 45.100 0.133 0.000 0.791 74 G HN 0.251 nan 8.290 nan 0.000 0.550 75 L N 1.094 122.244 121.223 -0.123 0.000 2.079 75 L HA -0.053 4.287 4.340 0.000 0.000 0.210 75 L C 3.397 180.143 176.870 -0.208 0.000 1.081 75 L CA 1.092 55.798 54.840 -0.223 0.000 0.752 75 L CB -0.537 41.262 42.059 -0.433 0.000 0.896 75 L HN 0.285 nan 8.230 nan 0.000 0.433 76 A N -0.559 122.110 122.820 -0.252 0.000 1.917 76 A HA -0.173 4.147 4.320 0.000 0.000 0.219 76 A C 1.035 178.229 177.584 -0.650 0.000 1.182 76 A CA 1.410 53.158 52.037 -0.481 0.000 0.633 76 A CB -0.581 18.038 19.000 -0.635 0.000 0.819 76 A HN 0.587 nan 8.150 nan 0.000 0.448 77 H N -1.432 117.612 119.070 -0.044 0.000 2.380 77 H HA 0.394 4.950 4.556 0.000 0.000 0.231 77 H C 0.043 175.356 175.328 -0.025 0.000 1.415 77 H CA -0.430 55.596 56.048 -0.037 0.000 1.433 77 H CB 0.095 29.830 29.762 -0.046 0.000 1.544 77 H HN 0.253 nan 8.280 nan 0.000 0.503 78 L N 0.912 122.154 121.223 0.033 0.000 2.465 78 L HA -0.123 4.217 4.340 0.000 0.000 0.224 78 L C 2.176 179.066 176.870 0.033 0.000 1.145 78 L CA 1.028 55.881 54.840 0.022 0.000 0.834 78 L CB -0.010 42.034 42.059 -0.025 0.000 0.944 78 L HN 0.520 nan 8.230 nan 0.000 0.451 79 D N -1.390 119.035 120.400 0.041 0.000 2.355 79 D HA -0.144 4.496 4.640 0.000 0.000 0.218 79 D C 0.756 177.072 176.300 0.025 0.000 1.004 79 D CA 0.432 54.452 54.000 0.032 0.000 0.880 79 D CB -0.042 40.776 40.800 0.030 0.000 0.911 79 D HN 0.211 nan 8.370 nan 0.000 0.528 80 N N 0.013 118.738 118.700 0.042 0.000 2.622 80 N HA 0.083 4.823 4.740 0.000 0.000 0.304 80 N C 0.533 176.055 175.510 0.021 0.000 1.844 80 N CA -0.284 52.771 53.050 0.009 0.000 0.886 80 N CB 0.282 38.752 38.487 -0.028 0.000 1.366 80 N HN -0.095 nan 8.380 nan 0.000 0.491 81 L N 0.807 122.067 121.223 0.061 0.000 2.005 81 L HA 0.080 4.420 4.340 0.000 0.000 0.207 81 L C 2.289 179.262 176.870 0.171 0.000 1.072 81 L CA 1.540 56.475 54.840 0.158 0.000 0.744 81 L CB -0.618 41.502 42.059 0.101 0.000 0.895 81 L HN 0.349 nan 8.230 nan 0.000 0.433 82 K N -0.744 119.672 120.400 0.028 0.000 2.089 82 K HA -0.215 4.105 4.320 0.000 0.000 0.210 82 K C 1.803 178.384 176.600 -0.032 0.000 1.048 82 K CA 1.729 57.985 56.287 -0.053 0.000 0.926 82 K CB -0.398 31.980 32.500 -0.203 0.000 0.714 82 K HN 0.481 nan 8.250 nan 0.000 0.448 83 G N -0.920 107.850 108.800 -0.051 0.000 2.539 83 G HA2 -0.100 3.860 3.960 0.000 0.000 0.215 83 G HA3 -0.100 3.860 3.960 0.000 0.000 0.215 83 G C 1.322 176.146 174.900 -0.126 0.000 1.141 83 G CA 0.604 45.656 45.100 -0.080 0.000 0.806 83 G HN 0.274 nan 8.290 nan 0.000 0.533 84 T N 0.999 115.456 114.554 -0.162 0.000 2.759 84 T HA -0.099 4.251 4.350 0.000 0.000 0.269 84 T C 1.455 175.834 174.700 -0.534 0.000 1.042 84 T CA 0.923 62.796 62.100 -0.379 0.000 1.140 84 T CB -0.286 68.302 68.868 -0.467 0.000 0.864 84 T HN 0.287 nan 8.240 nan 0.000 0.455 85 F N 0.174 120.049 119.950 -0.124 0.000 2.639 85 F HA 0.541 5.068 4.527 0.000 0.000 0.302 85 F C 1.986 177.717 175.800 -0.116 0.000 1.097 85 F CA -0.578 57.334 58.000 -0.146 0.000 1.294 85 F CB -0.198 38.675 39.000 -0.211 0.000 1.027 85 F HN 0.061 nan 8.300 nan 0.000 0.550 86 A N -0.163 122.664 122.820 0.012 0.000 1.902 86 A HA -0.163 4.157 4.320 0.000 0.000 0.217 86 A C 2.305 179.893 177.584 0.006 0.000 1.181 86 A CA 2.455 54.500 52.037 0.014 0.000 0.623 86 A CB -0.973 18.021 19.000 -0.009 0.000 0.818 86 A HN 0.281 nan 8.150 nan 0.000 0.443 87 T N 0.211 114.756 114.554 -0.015 0.000 2.770 87 T HA -0.017 4.333 4.350 0.000 0.000 0.263 87 T C 1.817 176.536 174.700 0.031 0.000 1.039 87 T CA 1.369 63.467 62.100 -0.004 0.000 1.142 87 T CB -0.372 68.483 68.868 -0.022 0.000 0.868 87 T HN 0.376 nan 8.240 nan 0.000 0.435 88 L N 0.803 122.062 121.223 0.060 0.000 2.079 88 L HA -0.121 4.219 4.340 0.000 0.000 0.210 88 L C 2.834 179.807 176.870 0.172 0.000 1.081 88 L CA 1.024 55.969 54.840 0.175 0.000 0.752 88 L CB -0.732 41.426 42.059 0.166 0.000 0.896 88 L HN 0.274 nan 8.230 nan 0.000 0.433 89 S N -0.142 115.573 115.700 0.026 0.000 2.359 89 S HA -0.299 4.171 4.470 0.000 0.000 0.222 89 S C 2.011 176.582 174.600 -0.049 0.000 1.038 89 S CA 1.978 60.142 58.200 -0.059 0.000 1.051 89 S CB -0.205 62.971 63.200 -0.039 0.000 0.944 89 S HN 0.472 nan 8.310 nan 0.000 0.433 90 E N -0.164 120.019 120.200 -0.028 0.000 2.085 90 E HA -0.188 4.162 4.350 0.000 0.000 0.194 90 E C 2.129 178.702 176.600 -0.045 0.000 0.994 90 E CA 1.416 57.787 56.400 -0.048 0.000 0.801 90 E CB -0.243 29.440 29.700 -0.028 0.000 0.743 90 E HN 0.491 nan 8.360 nan 0.000 0.453 91 L N 0.426 121.647 121.223 -0.003 0.000 2.005 91 L HA -0.157 4.183 4.340 0.000 0.000 0.207 91 L C 1.953 178.777 176.870 -0.077 0.000 1.072 91 L CA 2.145 56.958 54.840 -0.046 0.000 0.744 91 L CB -0.753 41.277 42.059 -0.049 0.000 0.895 91 L HN 0.136 nan 8.230 nan 0.000 0.433 92 H N -1.732 117.318 119.070 -0.034 0.000 2.457 92 H HA -0.069 4.487 4.556 0.000 0.000 0.294 92 H C 2.157 177.512 175.328 0.045 0.000 1.064 92 H CA 1.785 57.858 56.048 0.042 0.000 1.330 92 H CB -0.296 29.528 29.762 0.104 0.000 1.395 92 H HN 0.418 nan 8.280 nan 0.000 0.541 93 C N -0.527 118.772 119.300 -0.003 0.000 2.543 93 C HA 0.034 4.495 4.460 0.000 0.000 0.289 93 C C 2.064 176.932 174.990 -0.203 0.000 1.368 93 C CA 0.238 59.116 59.018 -0.232 0.000 1.778 93 C CB 0.180 27.489 27.740 -0.717 0.000 2.155 93 C HN 0.587 nan 8.230 nan 0.000 0.529 94 D N 0.924 121.192 120.400 -0.221 0.000 2.216 94 D HA -0.021 4.619 4.640 0.000 0.000 0.208 94 D C 1.966 178.027 176.300 -0.400 0.000 0.960 94 D CA 0.956 54.818 54.000 -0.231 0.000 0.861 94 D CB -0.197 40.542 40.800 -0.101 0.000 0.985 94 D HN 0.486 nan 8.370 nan 0.000 0.493 95 K N -0.028 120.198 120.400 -0.290 0.000 2.166 95 K HA 0.196 4.516 4.320 0.000 0.000 0.201 95 K C 1.925 178.369 176.600 -0.261 0.000 1.052 95 K CA 0.397 56.550 56.287 -0.225 0.000 0.969 95 K CB 0.541 32.978 32.500 -0.104 0.000 0.761 95 K HN 0.023 nan 8.250 nan 0.000 0.459 96 L N -0.352 120.729 121.223 -0.237 0.000 2.609 96 L HA 0.152 4.493 4.340 0.000 0.000 0.230 96 L C -0.346 176.629 176.870 0.175 0.000 1.087 96 L CA -0.169 54.670 54.840 -0.001 0.000 0.874 96 L CB 0.060 42.108 42.059 -0.019 0.000 1.114 96 L HN 0.317 nan 8.230 nan 0.000 0.488 97 H N -0.183 119.012 119.070 0.208 0.000 2.604 97 H HA -0.114 4.442 4.556 0.000 0.000 0.321 97 H C -0.147 175.350 175.328 0.281 0.000 1.132 97 H CA 0.139 56.344 56.048 0.262 0.000 1.129 97 H CB -1.987 27.890 29.762 0.191 0.000 1.526 97 H HN 0.028 nan 8.280 nan 0.000 0.415 98 V N 1.217 121.292 119.914 0.267 0.000 2.455 98 V HA -0.012 4.108 4.120 0.000 0.000 0.273 98 V C 1.116 177.181 176.094 -0.048 0.000 1.045 98 V CA -0.210 62.095 62.300 0.008 0.000 0.976 98 V CB 1.260 32.974 31.823 -0.181 0.000 0.993 98 V HN 0.367 nan 8.190 nan 0.000 0.475 99 D N 7.949 128.292 120.400 -0.094 0.000 2.487 99 D HA 0.060 4.700 4.640 0.000 0.000 0.243 99 D C -1.066 174.931 176.300 -0.504 0.000 1.154 99 D CA -0.968 52.886 54.000 -0.245 0.000 0.876 99 D CB 1.221 41.928 40.800 -0.155 0.000 1.161 99 D HN 0.313 nan 8.370 nan 0.000 0.478 100 P HA -0.170 nan 4.420 nan 0.000 0.225 100 P C 0.938 178.041 177.300 -0.330 0.000 1.148 100 P CA 0.716 63.464 63.100 -0.588 0.000 0.779 100 P CB 0.318 31.989 31.700 -0.048 0.000 0.780 101 E N 0.982 121.048 120.200 -0.225 0.000 2.153 101 E HA -0.173 4.177 4.350 0.000 0.000 0.194 101 E C 1.810 178.352 176.600 -0.096 0.000 0.988 101 E CA 1.281 57.614 56.400 -0.112 0.000 0.811 101 E CB -0.835 28.810 29.700 -0.092 0.000 0.746 101 E HN 0.126 nan 8.360 nan 0.000 0.466 102 N N -0.217 118.393 118.700 -0.150 0.000 2.223 102 N HA -0.137 4.603 4.740 0.000 0.000 0.185 102 N C 1.422 176.948 175.510 0.026 0.000 1.016 102 N CA 1.000 54.011 53.050 -0.065 0.000 0.863 102 N CB -0.341 38.130 38.487 -0.027 0.000 0.983 102 N HN 0.231 nan 8.380 nan 0.000 0.429 103 F N 1.557 121.528 119.950 0.034 0.000 2.134 103 F HA -0.031 4.496 4.527 0.000 0.000 0.299 103 F C 2.533 178.355 175.800 0.035 0.000 1.097 103 F CA 0.563 58.574 58.000 0.017 0.000 1.264 103 F CB -0.923 38.059 39.000 -0.030 0.000 1.001 103 F HN 0.026 nan 8.300 nan 0.000 0.479 104 R N 0.671 121.285 120.500 0.189 0.000 2.096 104 R HA -0.127 4.213 4.340 0.000 0.000 0.235 104 R C 2.144 178.497 176.300 0.089 0.000 1.127 104 R CA 1.165 57.339 56.100 0.124 0.000 0.968 104 R CB -0.404 29.946 30.300 0.082 0.000 0.861 104 R HN 0.311 nan 8.270 nan 0.000 0.440 105 L N 0.485 121.721 121.223 0.021 0.000 2.093 105 L HA -0.176 4.164 4.340 0.000 0.000 0.208 105 L C 2.434 179.347 176.870 0.070 0.000 1.085 105 L CA 0.518 55.325 54.840 -0.055 0.000 0.755 105 L CB -0.431 41.376 42.059 -0.420 0.000 0.904 105 L HN 0.240 nan 8.230 nan 0.000 0.435 106 L N 0.363 121.658 121.223 0.120 0.000 2.046 106 L HA -0.062 4.279 4.340 0.000 0.000 0.208 106 L C 2.384 179.353 176.870 0.164 0.000 1.077 106 L CA 2.045 56.988 54.840 0.171 0.000 0.747 106 L CB -1.090 41.112 42.059 0.239 0.000 0.896 106 L HN 0.137 nan 8.230 nan 0.000 0.432 107 G N -0.847 108.083 108.800 0.217 0.000 2.440 107 G HA2 -0.339 3.621 3.960 0.000 0.000 0.218 107 G HA3 -0.339 3.621 3.960 0.000 0.000 0.218 107 G C 1.440 176.415 174.900 0.125 0.000 1.154 107 G CA 1.144 46.373 45.100 0.215 0.000 0.767 107 G HN 0.587 nan 8.290 nan 0.000 0.552 108 N N 0.040 118.813 118.700 0.122 0.000 2.142 108 N HA -0.095 4.645 4.740 0.000 0.000 0.186 108 N C 2.448 178.003 175.510 0.076 0.000 1.023 108 N CA 1.239 54.354 53.050 0.108 0.000 0.852 108 N CB -0.114 38.447 38.487 0.123 0.000 0.998 108 N HN 0.304 nan 8.380 nan 0.000 0.424 109 V N 0.163 120.129 119.914 0.086 0.000 2.407 109 V HA -0.123 3.997 4.120 0.000 0.000 0.248 109 V C 1.883 177.939 176.094 -0.064 0.000 1.055 109 V CA 1.280 63.599 62.300 0.032 0.000 1.049 109 V CB -0.732 31.132 31.823 0.068 0.000 0.662 109 V HN 0.316 nan 8.190 nan 0.000 0.455 110 L N -0.166 121.006 121.223 -0.085 0.000 2.042 110 L HA -0.118 4.222 4.340 0.000 0.000 0.210 110 L C 2.622 179.368 176.870 -0.207 0.000 1.076 110 L CA 2.230 56.958 54.840 -0.187 0.000 0.749 110 L CB -0.215 41.678 42.059 -0.276 0.000 0.893 110 L HN 0.351 nan 8.230 nan 0.000 0.432 111 V N -0.853 118.993 119.914 -0.112 0.000 2.343 111 V HA -0.332 3.788 4.120 0.000 0.000 0.247 111 V C 2.643 178.614 176.094 -0.206 0.000 1.051 111 V CA 1.807 64.040 62.300 -0.113 0.000 1.036 111 V CB -0.590 31.302 31.823 0.116 0.000 0.654 111 V HN 0.578 nan 8.190 nan 0.000 0.451 112 C N -0.671 118.562 119.300 -0.112 0.000 2.413 112 C HA -0.111 4.349 4.460 0.000 0.000 0.277 112 C C 2.759 177.631 174.990 -0.195 0.000 1.265 112 C CA 0.914 59.865 59.018 -0.111 0.000 1.752 112 C CB -0.810 26.887 27.740 -0.073 0.000 1.998 112 C HN 0.444 nan 8.230 nan 0.000 0.489 113 V N 0.707 120.463 119.914 -0.263 0.000 2.453 113 V HA -0.151 3.969 4.120 0.000 0.000 0.247 113 V C 2.287 178.069 176.094 -0.519 0.000 1.048 113 V CA 1.552 63.628 62.300 -0.372 0.000 1.049 113 V CB -0.496 31.091 31.823 -0.392 0.000 0.672 113 V HN 0.554 nan 8.190 nan 0.000 0.457 114 L N 0.064 120.964 121.223 -0.539 0.000 2.083 114 L HA -0.157 4.184 4.340 0.000 0.000 0.209 114 L C 2.730 179.190 176.870 -0.684 0.000 1.083 114 L CA 1.573 56.037 54.840 -0.625 0.000 0.752 114 L CB -0.829 40.739 42.059 -0.818 0.000 0.899 114 L HN 0.372 nan 8.230 nan 0.000 0.433 115 A N -0.972 121.387 122.820 -0.767 0.000 1.873 115 A HA -0.272 4.049 4.320 0.000 0.000 0.215 115 A C 2.260 179.823 177.584 -0.036 0.000 1.186 115 A CA 1.553 53.392 52.037 -0.330 0.000 0.616 115 A CB -0.989 17.971 19.000 -0.067 0.000 0.823 115 A HN 0.492 nan 8.150 nan 0.000 0.442 116 H N -1.671 117.307 119.070 -0.153 0.000 2.421 116 H HA -0.144 4.412 4.556 0.000 0.000 0.298 116 H C 1.882 177.235 175.328 0.040 0.000 1.087 116 H CA 1.877 57.900 56.048 -0.042 0.000 1.330 116 H CB 0.017 29.747 29.762 -0.053 0.000 1.388 116 H HN 0.765 nan 8.280 nan 0.000 0.526 117 H N -1.572 117.306 119.070 -0.320 0.000 2.388 117 H HA -0.015 4.541 4.556 0.000 0.000 0.304 117 H C 1.486 176.534 175.328 -0.468 0.000 1.049 117 H CA 0.531 56.272 56.048 -0.512 0.000 1.371 117 H CB 0.129 29.466 29.762 -0.707 0.000 1.436 117 H HN 0.261 nan 8.280 nan 0.000 0.544 118 F N 1.252 121.218 119.950 0.026 0.000 2.811 118 F HA 0.089 4.616 4.527 0.000 0.000 0.301 118 F C 1.978 177.820 175.800 0.070 0.000 1.151 118 F CA 0.112 58.138 58.000 0.044 0.000 1.412 118 F CB -0.025 39.028 39.000 0.088 0.000 1.113 118 F HN 0.256 nan 8.300 nan 0.000 0.579 119 G N 1.518 110.423 108.800 0.175 0.000 2.684 119 G HA2 -0.438 3.522 3.960 0.000 0.000 0.342 119 G HA3 -0.438 3.522 3.960 0.000 0.000 0.342 119 G C 1.218 176.241 174.900 0.205 0.000 1.316 119 G CA 0.888 46.077 45.100 0.149 0.000 0.994 119 G HN 0.377 nan 8.290 nan 0.000 0.541 120 K N 1.015 121.501 120.400 0.143 0.000 2.442 120 K HA -0.019 4.301 4.320 0.000 0.000 0.198 120 K C 2.319 178.998 176.600 0.131 0.000 1.044 120 K CA 1.165 57.527 56.287 0.124 0.000 0.948 120 K CB -0.079 32.469 32.500 0.080 0.000 0.762 120 K HN 0.612 nan 8.250 nan 0.000 0.472 121 E N 0.131 120.434 120.200 0.170 0.000 2.204 121 E HA -0.130 4.220 4.350 0.000 0.000 0.194 121 E C -0.042 176.670 176.600 0.186 0.000 0.989 121 E CA 0.448 56.940 56.400 0.152 0.000 0.824 121 E CB 0.047 29.845 29.700 0.162 0.000 0.756 121 E HN 0.126 nan 8.360 nan 0.000 0.477 122 F N 2.738 122.752 119.950 0.106 0.000 2.566 122 F HA 0.034 4.561 4.527 0.000 0.000 0.349 122 F C 0.399 176.248 175.800 0.081 0.000 1.245 122 F CA -0.289 57.773 58.000 0.102 0.000 1.169 122 F CB -0.212 38.874 39.000 0.143 0.000 1.470 122 F HN -0.229 nan 8.300 nan 0.000 0.634 123 T N 2.815 117.275 114.554 -0.158 0.000 2.847 123 T HA 0.342 4.692 4.350 0.000 0.000 0.279 123 T C -1.689 172.884 174.700 -0.212 0.000 0.984 123 T CA -1.818 60.212 62.100 -0.117 0.000 0.988 123 T CB 1.374 70.205 68.868 -0.062 0.000 1.040 123 T HN 0.148 nan 8.240 nan 0.000 0.528 124 P HA -0.079 nan 4.420 nan 0.000 0.215 124 P C -1.443 175.787 177.300 -0.117 0.000 1.163 124 P CA 1.599 64.640 63.100 -0.098 0.000 0.894 124 P CB -1.222 30.452 31.700 -0.043 0.000 0.791 125 P HA -0.061 nan 4.420 nan 0.000 0.223 125 P C 1.375 178.607 177.300 -0.115 0.000 1.151 125 P CA 0.913 63.959 63.100 -0.089 0.000 0.787 125 P CB -0.334 31.326 31.700 -0.067 0.000 0.788 126 V N -0.416 119.394 119.914 -0.173 0.000 2.346 126 V HA -0.192 3.928 4.120 0.000 0.000 0.244 126 V C 2.680 178.641 176.094 -0.221 0.000 1.037 126 V CA 1.451 63.645 62.300 -0.177 0.000 1.029 126 V CB -1.197 30.503 31.823 -0.205 0.000 0.663 126 V HN 0.116 nan 8.190 nan 0.000 0.454 127 Q N 0.206 119.680 119.800 -0.543 0.000 2.077 127 Q HA -0.282 4.058 4.340 0.000 0.000 0.206 127 Q C 2.291 178.282 176.000 -0.015 0.000 0.989 127 Q CA 2.309 57.896 55.803 -0.360 0.000 0.853 127 Q CB -0.298 28.255 28.738 -0.307 0.000 0.907 127 Q HN 0.637 nan 8.270 nan 0.000 0.418 128 A N 0.309 123.098 122.820 -0.052 0.000 1.972 128 A HA -0.126 4.194 4.320 0.000 0.000 0.219 128 A C 2.145 179.727 177.584 -0.002 0.000 1.169 128 A CA 1.746 53.776 52.037 -0.011 0.000 0.635 128 A CB -0.667 18.312 19.000 -0.035 0.000 0.810 128 A HN 0.537 nan 8.150 nan 0.000 0.446 129 A N -2.201 120.600 122.820 -0.031 0.000 1.970 129 A HA 0.101 4.421 4.320 0.000 0.000 0.216 129 A C 2.006 179.540 177.584 -0.083 0.000 1.170 129 A CA 1.101 53.087 52.037 -0.086 0.000 0.645 129 A CB -0.573 18.336 19.000 -0.152 0.000 0.816 129 A HN 0.513 nan 8.150 nan 0.000 0.447 130 Y N 0.351 120.667 120.300 0.027 0.000 2.373 130 Y HA -0.112 4.438 4.550 0.000 0.000 0.293 130 Y C 2.630 178.593 175.900 0.104 0.000 1.129 130 Y CA 1.425 59.585 58.100 0.099 0.000 1.226 130 Y CB 0.075 38.675 38.460 0.233 0.000 1.000 130 Y HN 0.309 nan 8.280 nan 0.000 0.549 131 Q N 0.171 120.113 119.800 0.236 0.000 2.167 131 Q HA -0.161 4.179 4.340 0.000 0.000 0.202 131 Q C 1.986 178.053 176.000 0.111 0.000 0.970 131 Q CA 1.146 57.049 55.803 0.167 0.000 0.855 131 Q CB -0.156 28.654 28.738 0.122 0.000 0.911 131 Q HN 0.456 nan 8.270 nan 0.000 0.438 132 K N -0.035 120.406 120.400 0.068 0.000 2.001 132 K HA -0.079 4.241 4.320 0.000 0.000 0.208 132 K C 2.193 178.810 176.600 0.028 0.000 1.048 132 K CA 1.118 57.423 56.287 0.030 0.000 0.932 132 K CB -0.023 32.469 32.500 -0.012 0.000 0.715 132 K HN -0.047 nan 8.250 nan 0.000 0.437 133 V N 0.622 120.550 119.914 0.024 0.000 2.287 133 V HA -0.241 3.879 4.120 0.000 0.000 0.248 133 V C 2.172 178.315 176.094 0.083 0.000 1.053 133 V CA 1.611 63.926 62.300 0.026 0.000 1.027 133 V CB -0.373 31.456 31.823 0.011 0.000 0.646 133 V HN 0.135 nan 8.190 nan 0.000 0.447 134 V N -0.174 119.840 119.914 0.166 0.000 2.453 134 V HA -0.140 3.980 4.120 0.000 0.000 0.247 134 V C 2.619 178.780 176.094 0.112 0.000 1.048 134 V CA 1.767 64.199 62.300 0.220 0.000 1.049 134 V CB -0.514 31.478 31.823 0.283 0.000 0.672 134 V HN 0.550 nan 8.190 nan 0.000 0.457 135 A N -0.009 122.862 122.820 0.085 0.000 1.969 135 A HA -0.044 4.276 4.320 0.000 0.000 0.218 135 A C 2.318 179.906 177.584 0.007 0.000 1.169 135 A CA 1.724 53.794 52.037 0.054 0.000 0.635 135 A CB -0.931 18.104 19.000 0.058 0.000 0.810 135 A HN 0.539 nan 8.150 nan 0.000 0.445 136 G N -0.703 108.087 108.800 -0.016 0.000 2.403 136 G HA2 -0.044 3.916 3.960 0.000 0.000 0.216 136 G HA3 -0.044 3.916 3.960 0.000 0.000 0.216 136 G C 1.475 176.263 174.900 -0.188 0.000 1.154 136 G CA 1.086 46.149 45.100 -0.061 0.000 0.784 136 G HN 0.283 nan 8.290 nan 0.000 0.538 137 V N 1.437 121.182 119.914 -0.282 0.000 2.343 137 V HA -0.108 4.012 4.120 0.000 0.000 0.247 137 V C 3.292 179.004 176.094 -0.636 0.000 1.051 137 V CA 2.046 63.933 62.300 -0.687 0.000 1.036 137 V CB -0.643 30.697 31.823 -0.805 0.000 0.654 137 V HN 0.461 nan 8.190 nan 0.000 0.451 138 A N -0.199 122.447 122.820 -0.290 0.000 1.898 138 A HA -0.222 4.098 4.320 0.000 0.000 0.216 138 A C 2.172 179.725 177.584 -0.052 0.000 1.181 138 A CA 1.808 53.770 52.037 -0.125 0.000 0.620 138 A CB -0.715 18.334 19.000 0.082 0.000 0.819 138 A HN 0.550 nan 8.150 nan 0.000 0.442 139 N N 0.190 118.881 118.700 -0.015 0.000 2.289 139 N HA -0.103 4.637 4.740 0.000 0.000 0.184 139 N C 1.799 177.342 175.510 0.055 0.000 1.016 139 N CA 1.275 54.381 53.050 0.093 0.000 0.872 139 N CB -0.134 38.415 38.487 0.104 0.000 0.973 139 N HN 0.430 nan 8.380 nan 0.000 0.433 140 A N 1.194 123.937 122.820 -0.128 0.000 1.898 140 A HA 0.036 4.356 4.320 0.000 0.000 0.214 140 A C 2.302 179.787 177.584 -0.166 0.000 1.183 140 A CA 0.295 52.260 52.037 -0.120 0.000 0.622 140 A CB -0.672 18.231 19.000 -0.162 0.000 0.824 140 A HN 0.271 nan 8.150 nan 0.000 0.444 141 L N -0.584 120.373 121.223 -0.443 0.000 2.189 141 L HA -0.228 4.113 4.340 0.000 0.000 0.214 141 L C 2.604 179.226 176.870 -0.414 0.000 1.097 141 L CA 1.376 55.852 54.840 -0.607 0.000 0.764 141 L CB -0.318 41.030 42.059 -1.185 0.000 0.900 141 L HN 0.474 nan 8.230 nan 0.000 0.436 142 A N -2.159 120.576 122.820 -0.142 0.000 2.218 142 A HA -0.168 4.152 4.320 0.000 0.000 0.209 142 A C 1.750 179.163 177.584 -0.286 0.000 1.168 142 A CA 0.488 52.549 52.037 0.040 0.000 0.804 142 A CB -0.580 18.568 19.000 0.247 0.000 0.834 142 A HN 0.540 nan 8.150 nan 0.000 0.482 143 H N 0.896 119.818 119.070 -0.246 0.000 2.394 143 H HA -0.141 4.415 4.556 0.000 0.000 0.297 143 H C 1.697 176.926 175.328 -0.165 0.000 1.113 143 H CA 2.108 58.068 56.048 -0.146 0.000 1.277 143 H CB 0.161 29.928 29.762 0.008 0.000 1.370 143 H HN 0.187 nan 8.280 nan 0.000 0.506 144 K N -0.081 120.119 120.400 -0.333 0.000 2.280 144 K HA -0.138 4.182 4.320 0.000 0.000 0.202 144 K C 1.244 177.667 176.600 -0.294 0.000 1.047 144 K CA 0.924 57.003 56.287 -0.347 0.000 0.942 144 K CB -0.275 32.044 32.500 -0.302 0.000 0.739 144 K HN 0.512 nan 8.250 nan 0.000 0.457 145 Y N -0.203 119.974 120.300 -0.206 0.000 2.511 145 Y HA 0.055 4.605 4.550 0.000 0.000 0.279 145 Y C 0.915 176.745 175.900 -0.116 0.000 1.157 145 Y CA -0.198 57.813 58.100 -0.148 0.000 1.300 145 Y CB -0.393 37.988 38.460 -0.132 0.000 1.052 145 Y HN 0.164 nan 8.280 nan 0.000 0.529 146 H N 0.000 119.092 119.070 0.037 0.000 2.539 146 H HA 0.000 4.556 4.556 0.000 0.000 0.296 146 H CA 0.000 56.045 56.048 -0.004 0.000 1.023 146 H CB 0.000 29.762 29.762 0.000 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496