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 1gf3_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAcHLS cSALLQDNIA DSVAcAKRVV DATA SEQUENCE RDPQGIRAWV AWRNRcQNRD VRQYVQGcGV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.563 176.600 -0.062 0.000 0.988 1 K CA 0.000 56.220 56.287 -0.111 0.000 0.838 1 K CB 0.000 32.352 32.500 -0.247 0.000 1.064 2 V N 5.021 124.892 119.914 -0.072 0.000 2.328 2 V HA 0.417 4.540 4.120 0.005 0.000 0.278 2 V C -0.321 175.774 176.094 0.003 0.000 1.021 2 V CA -0.585 61.734 62.300 0.033 0.000 0.838 2 V CB 0.405 32.248 31.823 0.033 0.000 0.999 2 V HN 0.571 nan 8.190 nan 0.000 0.447 3 F N 2.586 122.548 119.950 0.020 0.000 2.459 3 F HA 0.271 4.800 4.527 0.004 0.000 0.346 3 F C 1.162 176.943 175.800 -0.031 0.000 1.128 3 F CA 0.137 58.113 58.000 -0.040 0.000 1.268 3 F CB 0.671 39.593 39.000 -0.130 0.000 1.161 3 F HN 0.459 nan 8.300 nan 0.000 0.583 4 E N 1.743 122.014 120.200 0.118 0.000 2.283 4 E HA 0.186 4.539 4.350 0.005 0.000 0.271 4 E C 0.941 177.506 176.600 -0.059 0.000 1.031 4 E CA -0.639 55.796 56.400 0.058 0.000 0.868 4 E CB 1.346 31.064 29.700 0.030 0.000 1.094 4 E HN 0.559 nan 8.360 nan 0.000 0.401 5 R N 1.354 121.799 120.500 -0.092 0.000 2.154 5 R HA -0.252 4.091 4.340 0.005 0.000 0.236 5 R C 1.871 178.074 176.300 -0.162 0.000 1.121 5 R CA 2.568 58.536 56.100 -0.220 0.000 0.915 5 R CB -0.596 29.710 30.300 0.010 0.000 0.856 5 R HN 0.676 nan 8.270 nan 0.000 0.431 6 c N 0.537 119.106 118.600 -0.053 0.000 2.422 6 c HA -0.044 4.529 4.570 0.005 0.000 0.279 6 c C 2.569 176.646 174.090 -0.022 0.000 1.305 6 c CA 0.823 57.135 56.329 -0.028 0.000 1.757 6 c CB -0.965 41.544 42.510 -0.002 0.000 1.962 6 c HN 0.678 nan 8.230 nan 0.000 0.499 7 E N 0.707 120.909 120.200 0.003 0.000 2.051 7 E HA -0.249 4.104 4.350 0.005 0.000 0.192 7 E C 2.053 178.697 176.600 0.074 0.000 0.991 7 E CA 1.218 57.658 56.400 0.066 0.000 0.799 7 E CB -0.204 29.563 29.700 0.112 0.000 0.748 7 E HN 0.517 nan 8.360 nan 0.000 0.449 8 L N 0.852 122.059 121.223 -0.028 0.000 2.093 8 L HA -0.035 4.308 4.340 0.005 0.000 0.208 8 L C 2.283 179.006 176.870 -0.245 0.000 1.085 8 L CA 2.045 56.692 54.840 -0.322 0.000 0.755 8 L CB -0.699 40.990 42.059 -0.615 0.000 0.904 8 L HN 0.191 nan 8.230 nan 0.000 0.435 9 A N -0.201 122.528 122.820 -0.153 0.000 1.883 9 A HA -0.243 4.079 4.320 0.005 0.000 0.217 9 A C 2.433 179.986 177.584 -0.053 0.000 1.186 9 A CA 1.995 53.986 52.037 -0.076 0.000 0.624 9 A CB -0.569 18.417 19.000 -0.023 0.000 0.822 9 A HN 0.511 nan 8.150 nan 0.000 0.444 10 R N -1.146 119.332 120.500 -0.037 0.000 2.115 10 R HA -0.063 4.279 4.340 0.005 0.000 0.230 10 R C 2.227 178.508 176.300 -0.032 0.000 1.111 10 R CA 1.638 57.727 56.100 -0.020 0.000 0.976 10 R CB -0.635 29.664 30.300 -0.001 0.000 0.870 10 R HN 0.540 nan 8.270 nan 0.000 0.445 11 T N 1.610 116.135 114.554 -0.049 0.000 2.777 11 T HA -0.065 4.287 4.350 0.005 0.000 0.266 11 T C 1.878 176.510 174.700 -0.113 0.000 1.040 11 T CA 0.969 63.034 62.100 -0.058 0.000 1.141 11 T CB -0.083 68.753 68.868 -0.053 0.000 0.868 11 T HN 0.125 nan 8.240 nan 0.000 0.444 12 L N 0.489 121.618 121.223 -0.157 0.000 2.056 12 L HA -0.046 4.297 4.340 0.005 0.000 0.207 12 L C 2.712 179.511 176.870 -0.119 0.000 1.078 12 L CA 1.277 56.015 54.840 -0.170 0.000 0.749 12 L CB -0.429 41.532 42.059 -0.164 0.000 0.901 12 L HN 0.199 nan 8.230 nan 0.000 0.433 13 K N 0.368 120.729 120.400 -0.064 0.000 2.057 13 K HA -0.208 4.115 4.320 0.005 0.000 0.207 13 K C 2.285 178.866 176.600 -0.032 0.000 1.049 13 K CA 1.319 57.589 56.287 -0.028 0.000 0.931 13 K CB 0.042 32.541 32.500 -0.003 0.000 0.714 13 K HN 0.034 nan 8.250 nan 0.000 0.440 14 R N 0.269 120.748 120.500 -0.036 0.000 2.152 14 R HA -0.023 4.320 4.340 0.005 0.000 0.232 14 R C 1.709 177.984 176.300 -0.043 0.000 1.117 14 R CA 1.012 57.094 56.100 -0.028 0.000 0.981 14 R CB -0.016 30.271 30.300 -0.022 0.000 0.870 14 R HN 0.206 nan 8.270 nan 0.000 0.451 15 L N -0.805 120.373 121.223 -0.074 0.000 2.612 15 L HA 0.217 4.559 4.340 0.005 0.000 0.230 15 L C 0.876 177.675 176.870 -0.119 0.000 1.140 15 L CA 0.349 55.128 54.840 -0.101 0.000 0.896 15 L CB 0.393 42.370 42.059 -0.137 0.000 1.065 15 L HN 0.454 nan 8.230 nan 0.000 0.447 16 G N -0.526 108.228 108.800 -0.077 0.000 2.149 16 G HA2 -0.277 3.686 3.960 0.005 0.000 0.235 16 G HA3 -0.277 3.686 3.960 0.005 0.000 0.235 16 G C 0.774 175.650 174.900 -0.040 0.000 1.018 16 G CA 0.193 45.272 45.100 -0.035 0.000 0.728 16 G HN 0.137 nan 8.290 nan 0.000 0.508 17 M N 0.148 119.675 119.600 -0.122 0.000 2.514 17 M HA 0.137 4.620 4.480 0.005 0.000 0.258 17 M C 0.880 177.268 176.300 0.147 0.000 1.119 17 M CA 0.233 55.424 55.300 -0.180 0.000 1.111 17 M CB -0.475 31.773 32.600 -0.586 0.000 1.390 17 M HN 0.262 nan 8.290 nan 0.000 0.475 18 D N 1.248 121.723 120.400 0.125 0.000 2.349 18 D HA 0.280 4.923 4.640 0.005 0.000 0.266 18 D C 1.174 177.585 176.300 0.186 0.000 1.293 18 D CA 1.211 55.315 54.000 0.173 0.000 0.926 18 D CB 0.090 40.951 40.800 0.103 0.000 1.090 18 D HN 0.572 nan 8.370 nan 0.000 0.502 19 G N 3.693 112.626 108.800 0.221 0.000 2.143 19 G HA2 -0.338 3.625 3.960 0.005 0.000 0.249 19 G HA3 -0.338 3.625 3.960 0.005 0.000 0.249 19 G C 0.271 175.268 174.900 0.162 0.000 0.981 19 G CA 0.194 45.383 45.100 0.148 0.000 0.665 19 G HN 0.609 nan 8.290 nan 0.000 0.528 20 Y N 2.335 122.745 120.300 0.184 0.000 2.650 20 Y HA 0.347 4.900 4.550 0.005 0.000 0.331 20 Y C 1.480 177.462 175.900 0.136 0.000 1.165 20 Y CA 0.391 58.587 58.100 0.161 0.000 1.473 20 Y CB 0.351 38.925 38.460 0.190 0.000 1.224 20 Y HN 0.350 nan 8.280 nan 0.000 0.533 21 R N 4.110 124.323 120.500 -0.479 0.000 3.516 21 R HA -0.210 4.132 4.340 0.005 0.000 0.271 21 R C 1.021 177.238 176.300 -0.137 0.000 1.098 21 R CA 0.961 56.869 56.100 -0.320 0.000 0.732 21 R CB -2.263 27.861 30.300 -0.293 0.000 1.152 21 R HN 1.436 nan 8.270 nan 0.000 0.455 22 G N -0.540 108.207 108.800 -0.088 0.000 2.162 22 G HA2 -0.332 3.630 3.960 0.005 0.000 0.260 22 G HA3 -0.332 3.630 3.960 0.005 0.000 0.260 22 G C 0.281 175.145 174.900 -0.061 0.000 0.976 22 G CA 0.407 45.472 45.100 -0.058 0.000 0.655 22 G HN 0.438 nan 8.290 nan 0.000 0.533 23 I N 2.569 123.106 120.570 -0.055 0.000 2.297 23 I HA 0.374 4.547 4.170 0.005 0.000 0.291 23 I C 1.208 177.303 176.117 -0.037 0.000 1.033 23 I CA -0.190 61.003 61.300 -0.178 0.000 1.253 23 I CB 1.345 39.052 38.000 -0.489 0.000 1.396 23 I HN 0.319 nan 8.210 nan 0.000 0.476 24 S N 5.520 121.201 115.700 -0.031 0.000 2.579 24 S HA 0.072 4.545 4.470 0.005 0.000 0.275 24 S C 0.983 175.673 174.600 0.151 0.000 1.345 24 S CA -0.640 57.605 58.200 0.074 0.000 1.031 24 S CB 1.154 64.395 63.200 0.068 0.000 0.892 24 S HN 0.616 nan 8.310 nan 0.000 0.529 25 L N 2.391 123.752 121.223 0.231 0.000 2.079 25 L HA 0.014 4.357 4.340 0.005 0.000 0.210 25 L C 2.628 179.638 176.870 0.234 0.000 1.081 25 L CA 2.307 57.324 54.840 0.295 0.000 0.752 25 L CB -1.449 40.718 42.059 0.180 0.000 0.896 25 L HN 0.969 nan 8.230 nan 0.000 0.433 26 A N -0.797 122.129 122.820 0.176 0.000 1.972 26 A HA -0.216 4.107 4.320 0.005 0.000 0.219 26 A C 2.140 179.817 177.584 0.155 0.000 1.169 26 A CA 1.845 53.998 52.037 0.194 0.000 0.635 26 A CB -0.688 18.432 19.000 0.199 0.000 0.810 26 A HN 0.612 nan 8.150 nan 0.000 0.446 27 N N -1.097 117.665 118.700 0.104 0.000 2.171 27 N HA -0.158 4.585 4.740 0.005 0.000 0.184 27 N C 1.637 177.152 175.510 0.009 0.000 1.021 27 N CA 1.400 54.500 53.050 0.083 0.000 0.854 27 N CB -0.350 38.127 38.487 -0.017 0.000 0.994 27 N HN 0.774 nan 8.380 nan 0.000 0.426 28 W N 1.215 122.512 121.300 -0.004 0.000 2.363 28 W HA 0.018 4.680 4.660 0.004 0.000 0.296 28 W C 2.415 178.943 176.519 0.015 0.000 1.212 28 W CA 0.131 57.436 57.345 -0.067 0.000 1.260 28 W CB -0.134 29.278 29.460 -0.081 0.000 1.131 28 W HN 0.006 nan 8.180 nan 0.000 0.530 29 M N -0.792 118.938 119.600 0.216 0.000 2.099 29 M HA -0.190 4.292 4.480 0.005 0.000 0.262 29 M C 2.227 178.450 176.300 -0.128 0.000 1.067 29 M CA 1.252 56.609 55.300 0.095 0.000 1.124 29 M CB -1.919 30.742 32.600 0.102 0.000 1.353 29 M HN 0.195 nan 8.290 nan 0.000 0.410 30 c N 0.677 119.031 118.600 -0.410 0.000 2.425 30 c HA -0.154 4.418 4.570 0.005 0.000 0.277 30 c C 2.814 176.876 174.090 -0.047 0.000 1.280 30 c CA 0.815 56.769 56.329 -0.626 0.000 1.744 30 c CB -1.263 41.023 42.510 -0.374 0.000 1.989 30 c HN 0.520 nan 8.230 nan 0.000 0.491 31 L N 2.130 123.403 121.223 0.083 0.000 1.994 31 L HA 0.051 4.394 4.340 0.005 0.000 0.208 31 L C 2.685 179.629 176.870 0.123 0.000 1.071 31 L CA 2.754 57.665 54.840 0.118 0.000 0.745 31 L CB -1.118 40.914 42.059 -0.046 0.000 0.892 31 L HN 0.339 nan 8.230 nan 0.000 0.431 32 A N -0.563 122.379 122.820 0.203 0.000 1.908 32 A HA -0.270 4.053 4.320 0.005 0.000 0.218 32 A C 2.336 179.889 177.584 -0.052 0.000 1.181 32 A CA 2.059 54.174 52.037 0.131 0.000 0.627 32 A CB -0.695 18.395 19.000 0.151 0.000 0.818 32 A HN 0.477 nan 8.150 nan 0.000 0.445 33 K N -0.712 119.583 120.400 -0.175 0.000 2.009 33 K HA -0.187 4.136 4.320 0.005 0.000 0.210 33 K C 1.545 177.772 176.600 -0.622 0.000 1.049 33 K CA 2.047 57.890 56.287 -0.740 0.000 0.929 33 K CB -0.657 31.448 32.500 -0.659 0.000 0.714 33 K HN 0.645 nan 8.250 nan 0.000 0.440 34 W N 0.959 122.171 121.300 -0.147 0.000 2.584 34 W HA 0.064 4.725 4.660 0.002 0.000 0.264 34 W C 2.045 178.541 176.519 -0.039 0.000 1.264 34 W CA 0.205 57.502 57.345 -0.079 0.000 1.306 34 W CB 0.254 29.685 29.460 -0.049 0.000 1.110 34 W HN 0.112 nan 8.180 nan 0.000 0.606 35 E N -0.358 119.921 120.200 0.132 0.000 2.076 35 E HA -0.095 4.258 4.350 0.005 0.000 0.190 35 E C 1.914 178.550 176.600 0.059 0.000 0.979 35 E CA 1.771 58.246 56.400 0.126 0.000 0.807 35 E CB -0.375 29.404 29.700 0.130 0.000 0.761 35 E HN 0.304 nan 8.360 nan 0.000 0.454 36 S N -2.403 113.281 115.700 -0.027 0.000 2.817 36 S HA 0.323 4.796 4.470 0.005 0.000 0.262 36 S C 1.215 175.744 174.600 -0.119 0.000 1.051 36 S CA 0.435 58.609 58.200 -0.044 0.000 1.185 36 S CB 0.995 64.182 63.200 -0.021 0.000 1.152 36 S HN 0.234 nan 8.310 nan 0.000 0.653 37 G N 1.528 110.160 108.800 -0.280 0.000 2.221 37 G HA2 -0.321 3.642 3.960 0.005 0.000 0.265 37 G HA3 -0.321 3.642 3.960 0.005 0.000 0.265 37 G C 0.249 174.965 174.900 -0.306 0.000 1.041 37 G CA 0.029 44.871 45.100 -0.430 0.000 0.807 37 G HN 1.029 nan 8.290 nan 0.000 0.502 38 Y N -3.065 117.190 120.300 -0.075 0.000 3.929 38 Y HA -0.258 4.295 4.550 0.006 0.000 0.225 38 Y C 0.977 176.902 175.900 0.042 0.000 1.200 38 Y CA 0.471 58.547 58.100 -0.040 0.000 1.791 38 Y CB -1.740 36.734 38.460 0.025 0.000 1.561 38 Y HN 0.605 nan 8.280 nan 0.000 0.657 39 N N 1.191 119.954 118.700 0.106 0.000 2.469 39 N HA 0.194 4.936 4.740 0.005 0.000 0.253 39 N C 0.854 176.403 175.510 0.064 0.000 0.970 39 N CA 0.251 53.352 53.050 0.086 0.000 0.940 39 N CB 1.265 39.773 38.487 0.035 0.000 1.128 39 N HN 0.213 nan 8.380 nan 0.000 0.503 40 T N 1.327 115.938 114.554 0.096 0.000 2.962 40 T HA -0.154 4.198 4.350 0.005 0.000 0.270 40 T C 1.209 175.949 174.700 0.066 0.000 1.088 40 T CA 0.997 63.141 62.100 0.073 0.000 1.127 40 T CB -0.136 68.799 68.868 0.111 0.000 0.883 40 T HN 0.682 nan 8.240 nan 0.000 0.493 41 R N 1.275 121.811 120.500 0.059 0.000 2.359 41 R HA 0.676 5.018 4.340 0.005 0.000 0.231 41 R C 0.761 177.100 176.300 0.064 0.000 0.913 41 R CA -0.012 56.127 56.100 0.066 0.000 1.075 41 R CB -0.257 30.072 30.300 0.049 0.000 1.087 41 R HN 0.313 nan 8.270 nan 0.000 0.515 42 A N 1.433 124.286 122.820 0.055 0.000 2.511 42 A HA 0.372 4.695 4.320 0.005 0.000 0.242 42 A C 0.162 177.769 177.584 0.039 0.000 1.069 42 A CA 0.386 52.448 52.037 0.041 0.000 0.763 42 A CB 0.141 19.160 19.000 0.033 0.000 1.001 42 A HN 0.515 nan 8.150 nan 0.000 0.498 43 T N -0.257 114.299 114.554 0.003 0.000 2.916 43 T HA 0.614 4.967 4.350 0.005 0.000 0.305 43 T C -0.952 173.718 174.700 -0.049 0.000 1.119 43 T CA -0.882 61.171 62.100 -0.077 0.000 1.008 43 T CB 1.563 70.362 68.868 -0.114 0.000 1.129 43 T HN 0.692 nan 8.240 nan 0.000 0.480 44 N N 0.792 119.447 118.700 -0.074 0.000 2.500 44 N HA 0.328 5.071 4.740 0.005 0.000 0.291 44 N C -1.803 173.721 175.510 0.023 0.000 1.092 44 N CA -0.709 52.341 53.050 -0.000 0.000 0.890 44 N CB 1.355 39.855 38.487 0.022 0.000 1.466 44 N HN 0.823 nan 8.380 nan 0.000 0.507 45 Y N 3.110 123.371 120.300 -0.065 0.000 2.319 45 Y HA 0.392 4.944 4.550 0.003 0.000 0.328 45 Y C -0.400 175.490 175.900 -0.018 0.000 1.133 45 Y CA -0.454 57.615 58.100 -0.051 0.000 1.265 45 Y CB 0.705 39.145 38.460 -0.034 0.000 1.218 45 Y HN 0.472 nan 8.280 nan 0.000 0.508 46 N N 5.904 124.226 118.700 -0.631 0.000 2.609 46 N HA 0.194 4.936 4.740 0.005 0.000 0.234 46 N C 0.364 175.380 175.510 -0.823 0.000 1.001 46 N CA 0.216 52.961 53.050 -0.509 0.000 0.926 46 N CB 1.711 40.056 38.487 -0.236 0.000 1.130 46 N HN 0.884 nan 8.380 nan 0.000 0.510 47 A N 1.995 124.383 122.820 -0.721 0.000 1.978 47 A HA -0.105 4.218 4.320 0.005 0.000 0.220 47 A C 2.082 179.531 177.584 -0.224 0.000 1.170 47 A CA 1.984 53.744 52.037 -0.461 0.000 0.636 47 A CB -0.612 18.311 19.000 -0.129 0.000 0.810 47 A HN 0.606 nan 8.150 nan 0.000 0.448 48 G N 0.334 109.026 108.800 -0.179 0.000 2.418 48 G HA2 -0.224 3.739 3.960 0.005 0.000 0.217 48 G HA3 -0.224 3.739 3.960 0.005 0.000 0.217 48 G C 1.067 175.918 174.900 -0.081 0.000 1.158 48 G CA 1.424 46.467 45.100 -0.096 0.000 0.771 48 G HN 0.715 nan 8.290 nan 0.000 0.545 49 D N -1.570 118.765 120.400 -0.109 0.000 2.513 49 D HA 0.055 4.698 4.640 0.005 0.000 0.222 49 D C 0.903 177.163 176.300 -0.067 0.000 1.210 49 D CA -0.427 53.530 54.000 -0.071 0.000 0.825 49 D CB -0.191 40.576 40.800 -0.054 0.000 1.037 49 D HN 0.295 nan 8.370 nan 0.000 0.506 50 R N 0.040 120.477 120.500 -0.104 0.000 3.878 50 R HA -0.144 4.199 4.340 0.005 0.000 0.330 50 R C 0.041 176.396 176.300 0.091 0.000 1.186 50 R CA 1.015 57.134 56.100 0.031 0.000 0.885 50 R CB -2.929 27.430 30.300 0.097 0.000 1.377 50 R HN 0.501 nan 8.270 nan 0.000 0.523 51 S N -0.805 114.879 115.700 -0.027 0.000 2.747 51 S HA 0.746 5.219 4.470 0.005 0.000 0.300 51 S C 0.087 174.733 174.600 0.077 0.000 1.121 51 S CA -0.506 57.720 58.200 0.042 0.000 0.995 51 S CB 2.828 66.019 63.200 -0.014 0.000 1.113 51 S HN 0.110 nan 8.310 nan 0.000 0.547 52 T N 1.431 116.054 114.554 0.114 0.000 2.912 52 T HA 0.476 4.828 4.350 0.005 0.000 0.299 52 T C -1.806 172.830 174.700 -0.107 0.000 1.052 52 T CA -0.721 61.366 62.100 -0.021 0.000 0.996 52 T CB 1.452 70.224 68.868 -0.160 0.000 1.070 52 T HN 0.638 nan 8.240 nan 0.000 0.465 53 D N 1.700 122.012 120.400 -0.147 0.000 2.198 53 D HA 0.409 5.051 4.640 0.005 0.000 0.245 53 D C -0.877 175.324 176.300 -0.165 0.000 1.079 53 D CA 0.030 54.034 54.000 0.006 0.000 0.854 53 D CB 1.114 41.972 40.800 0.096 0.000 1.148 53 D HN 0.423 nan 8.370 nan 0.000 0.456 54 Y N 0.196 120.603 120.300 0.177 0.000 2.409 54 Y HA 0.499 5.052 4.550 0.006 0.000 0.343 54 Y C 1.140 177.122 175.900 0.136 0.000 0.973 54 Y CA -0.393 57.793 58.100 0.143 0.000 1.064 54 Y CB 2.186 40.726 38.460 0.132 0.000 1.207 54 Y HN 0.648 nan 8.280 nan 0.000 0.452 55 G N 1.901 110.848 108.800 0.246 0.000 2.693 55 G HA2 -0.305 3.658 3.960 0.005 0.000 0.226 55 G HA3 -0.305 3.658 3.960 0.005 0.000 0.226 55 G C 0.617 175.545 174.900 0.047 0.000 1.354 55 G CA -0.022 45.160 45.100 0.137 0.000 0.873 55 G HN 0.882 nan 8.290 nan 0.000 0.562 56 I N -0.500 120.012 120.570 -0.097 0.000 2.454 56 I HA 0.048 4.221 4.170 0.005 0.000 0.254 56 I C 1.945 177.849 176.117 -0.354 0.000 1.156 56 I CA 1.651 62.780 61.300 -0.284 0.000 1.433 56 I CB -0.151 37.556 38.000 -0.489 0.000 1.082 56 I HN 0.406 nan 8.210 nan 0.000 0.432 57 F N 0.169 120.153 119.950 0.056 0.000 2.678 57 F HA 0.199 4.728 4.527 0.005 0.000 0.305 57 F C 0.585 176.514 175.800 0.215 0.000 1.090 57 F CA -0.515 57.500 58.000 0.026 0.000 1.272 57 F CB 0.314 39.318 39.000 0.008 0.000 1.060 57 F HN -0.047 nan 8.300 nan 0.000 0.576 58 Q N 1.395 121.395 119.800 0.333 0.000 2.443 58 Q HA -0.203 4.140 4.340 0.005 0.000 0.337 58 Q C -0.319 175.954 176.000 0.455 0.000 1.401 58 Q CA 0.668 56.672 55.803 0.334 0.000 0.943 58 Q CB -1.827 27.078 28.738 0.278 0.000 1.177 58 Q HN 0.526 nan 8.270 nan 0.000 0.394 59 I N 1.134 121.986 120.570 0.469 0.000 2.496 59 I HA 0.063 4.236 4.170 0.005 0.000 0.285 59 I C 1.292 177.680 176.117 0.451 0.000 1.080 59 I CA -0.009 61.550 61.300 0.430 0.000 1.404 59 I CB 0.567 38.779 38.000 0.352 0.000 1.403 59 I HN 0.157 nan 8.210 nan 0.000 0.539 60 N N 3.922 122.905 118.700 0.470 0.000 2.520 60 N HA -0.001 4.742 4.740 0.005 0.000 0.273 60 N C 1.023 176.788 175.510 0.424 0.000 1.155 60 N CA -0.057 53.255 53.050 0.436 0.000 0.967 60 N CB 1.253 39.979 38.487 0.398 0.000 1.092 60 N HN 0.706 nan 8.380 nan 0.000 0.457 61 S N 3.333 119.222 115.700 0.315 0.000 2.515 61 S HA -0.101 4.372 4.470 0.005 0.000 0.231 61 S C 1.728 176.307 174.600 -0.034 0.000 0.987 61 S CA 0.365 58.688 58.200 0.206 0.000 0.936 61 S CB -0.010 63.370 63.200 0.301 0.000 0.766 61 S HN 0.698 nan 8.310 nan 0.000 0.528 62 R N 0.259 120.622 120.500 -0.228 0.000 2.115 62 R HA -0.064 4.279 4.340 0.005 0.000 0.230 62 R C 0.984 176.780 176.300 -0.841 0.000 1.111 62 R CA 1.721 57.432 56.100 -0.648 0.000 0.976 62 R CB -0.138 29.508 30.300 -1.090 0.000 0.870 62 R HN 0.674 nan 8.270 nan 0.000 0.445 63 Y N -4.321 115.782 120.300 -0.329 0.000 2.494 63 Y HA 0.216 4.769 4.550 0.004 0.000 0.271 63 Y C 1.086 176.505 175.900 -0.802 0.000 1.113 63 Y CA -0.806 56.873 58.100 -0.701 0.000 1.240 63 Y CB -0.123 37.643 38.460 -1.156 0.000 1.268 63 Y HN -0.008 nan 8.280 nan 0.000 0.510 64 W N 0.449 121.822 121.300 0.122 0.000 2.699 64 W HA 0.318 4.980 4.660 0.004 0.000 0.265 64 W C 0.494 177.011 176.519 -0.003 0.000 1.210 64 W CA 0.065 57.441 57.345 0.053 0.000 1.414 64 W CB 0.278 29.790 29.460 0.087 0.000 1.043 64 W HN 0.023 nan 8.180 nan 0.000 0.599 65 c N -0.410 118.300 118.600 0.182 0.000 2.994 65 c HA 0.667 5.240 4.570 0.005 0.000 0.304 65 c C -0.631 173.455 174.090 -0.007 0.000 1.273 65 c CA -1.338 55.028 56.329 0.063 0.000 1.537 65 c CB 0.977 43.506 42.510 0.032 0.000 2.001 65 c HN 0.169 nan 8.230 nan 0.000 0.471 66 N N 0.953 119.629 118.700 -0.041 0.000 2.419 66 N HA 0.483 5.226 4.740 0.005 0.000 0.277 66 N C 0.044 175.516 175.510 -0.064 0.000 1.006 66 N CA -0.091 52.935 53.050 -0.041 0.000 0.923 66 N CB 1.088 39.559 38.487 -0.027 0.000 1.140 66 N HN 0.865 nan 8.380 nan 0.000 0.488 67 D N 1.990 122.372 120.400 -0.030 0.000 2.500 67 D HA 0.194 4.836 4.640 0.005 0.000 0.217 67 D C 1.160 177.472 176.300 0.020 0.000 1.159 67 D CA 0.241 54.233 54.000 -0.012 0.000 0.828 67 D CB -0.372 40.471 40.800 0.071 0.000 1.039 67 D HN 0.686 nan 8.370 nan 0.000 0.512 68 G N 2.055 110.861 108.800 0.010 0.000 2.270 68 G HA2 -0.427 3.535 3.960 0.005 0.000 0.268 68 G HA3 -0.427 3.535 3.960 0.005 0.000 0.268 68 G C 0.888 175.798 174.900 0.018 0.000 0.982 68 G CA 0.994 46.099 45.100 0.010 0.000 0.628 68 G HN 0.634 nan 8.290 nan 0.000 0.544 69 K N -0.354 120.068 120.400 0.036 0.000 2.478 69 K HA 0.421 4.744 4.320 0.005 0.000 0.205 69 K C -0.092 176.540 176.600 0.054 0.000 1.033 69 K CA 0.195 56.507 56.287 0.041 0.000 1.091 69 K CB 0.545 33.070 32.500 0.042 0.000 0.844 69 K HN 0.163 nan 8.250 nan 0.000 0.507 70 T N 3.659 118.237 114.554 0.041 0.000 2.756 70 T HA 0.302 4.655 4.350 0.005 0.000 0.290 70 T C -2.662 172.030 174.700 -0.014 0.000 0.985 70 T CA -1.675 60.441 62.100 0.026 0.000 0.955 70 T CB 1.414 70.290 68.868 0.014 0.000 0.930 70 T HN 0.019 nan 8.240 nan 0.000 0.451 71 P HA 0.181 nan 4.420 nan 0.000 0.261 71 P C 1.079 178.347 177.300 -0.052 0.000 1.183 71 P CA 0.555 63.640 63.100 -0.024 0.000 0.761 71 P CB 0.177 31.868 31.700 -0.015 0.000 0.785 72 G N 2.298 111.069 108.800 -0.047 0.000 2.296 72 G HA2 -0.183 3.779 3.960 0.005 0.000 0.282 72 G HA3 -0.183 3.779 3.960 0.005 0.000 0.282 72 G C 0.542 175.384 174.900 -0.097 0.000 1.014 72 G CA 0.176 45.240 45.100 -0.060 0.000 0.812 72 G HN 0.856 nan 8.290 nan 0.000 0.508 73 A N -1.307 121.447 122.820 -0.111 0.000 2.313 73 A HA 0.847 5.169 4.320 0.005 0.000 0.261 73 A C 0.869 178.369 177.584 -0.141 0.000 1.090 73 A CA 0.319 52.255 52.037 -0.168 0.000 0.807 73 A CB 0.997 19.907 19.000 -0.150 0.000 1.055 73 A HN 1.833 nan 8.150 nan 0.000 0.492 74 V N -1.289 118.515 119.914 -0.183 0.000 3.204 74 V HA 0.778 4.901 4.120 0.005 0.000 0.316 74 V C -0.279 175.714 176.094 -0.169 0.000 1.160 74 V CA -0.792 61.415 62.300 -0.154 0.000 1.044 74 V CB 1.994 33.726 31.823 -0.152 0.000 1.136 74 V HN 0.840 nan 8.190 nan 0.000 0.455 75 N N -0.103 118.483 118.700 -0.190 0.000 2.733 75 N HA 0.504 5.247 4.740 0.005 0.000 0.271 75 N C 0.499 175.765 175.510 -0.406 0.000 1.720 75 N CA 0.230 53.158 53.050 -0.204 0.000 0.803 75 N CB 0.953 39.355 38.487 -0.143 0.000 1.208 75 N HN 1.017 nan 8.380 nan 0.000 0.498 76 A N 0.042 122.694 122.820 -0.280 0.000 2.019 76 A HA -0.098 4.225 4.320 0.005 0.000 0.219 76 A C 1.883 179.420 177.584 -0.079 0.000 1.164 76 A CA 1.206 53.113 52.037 -0.218 0.000 0.644 76 A CB -0.480 18.453 19.000 -0.112 0.000 0.805 76 A HN 0.639 nan 8.150 nan 0.000 0.449 77 c N -1.933 116.712 118.600 0.075 0.000 2.562 77 c HA 0.208 4.781 4.570 0.005 0.000 0.266 77 c C 0.670 174.833 174.090 0.121 0.000 1.382 77 c CA 0.133 56.551 56.329 0.148 0.000 1.742 77 c CB -1.910 40.715 42.510 0.193 0.000 1.812 77 c HN 0.799 nan 8.230 nan 0.000 0.559 78 H N -0.762 118.364 119.070 0.093 0.000 2.677 78 H HA -0.140 4.419 4.556 0.005 0.000 0.321 78 H C -0.478 174.875 175.328 0.042 0.000 1.171 78 H CA 0.461 56.541 56.048 0.054 0.000 1.139 78 H CB -1.574 28.215 29.762 0.044 0.000 1.515 78 H HN 0.466 nan 8.280 nan 0.000 0.423 79 L N -0.242 121.031 121.223 0.083 0.000 2.424 79 L HA 0.437 4.780 4.340 0.005 0.000 0.258 79 L C 0.255 177.128 176.870 0.006 0.000 0.995 79 L CA -0.929 53.941 54.840 0.051 0.000 0.821 79 L CB 2.188 44.278 42.059 0.051 0.000 1.383 79 L HN 0.243 nan 8.230 nan 0.000 0.410 80 S N -0.236 115.454 115.700 -0.015 0.000 2.580 80 S HA 0.084 4.556 4.470 0.005 0.000 0.274 80 S C 1.086 175.611 174.600 -0.125 0.000 1.329 80 S CA -0.637 57.528 58.200 -0.059 0.000 1.036 80 S CB 1.061 64.233 63.200 -0.047 0.000 0.919 80 S HN 0.722 nan 8.310 nan 0.000 0.515 81 c N 3.352 121.798 118.600 -0.257 0.000 2.419 81 c HA -0.016 4.556 4.570 0.005 0.000 0.283 81 c C 3.043 176.883 174.090 -0.417 0.000 1.373 81 c CA 0.990 56.995 56.329 -0.540 0.000 1.781 81 c CB -1.921 39.819 42.510 -1.285 0.000 1.886 81 c HN 1.007 nan 8.230 nan 0.000 0.520 82 S N 1.150 116.715 115.700 -0.226 0.000 2.383 82 S HA -0.165 4.307 4.470 0.005 0.000 0.229 82 S C 2.040 176.617 174.600 -0.039 0.000 1.030 82 S CA 1.576 59.723 58.200 -0.088 0.000 1.002 82 S CB -0.268 62.906 63.200 -0.043 0.000 0.829 82 S HN 0.648 nan 8.310 nan 0.000 0.467 83 A N 1.069 123.865 122.820 -0.041 0.000 2.024 83 A HA 0.090 4.413 4.320 0.005 0.000 0.220 83 A C 1.906 179.500 177.584 0.016 0.000 1.164 83 A CA 1.183 53.217 52.037 -0.005 0.000 0.643 83 A CB -0.591 18.410 19.000 0.002 0.000 0.806 83 A HN 0.622 nan 8.150 nan 0.000 0.451 84 L N -0.998 120.235 121.223 0.016 0.000 2.612 84 L HA 0.162 4.504 4.340 0.005 0.000 0.230 84 L C 1.002 177.931 176.870 0.100 0.000 1.140 84 L CA 0.083 54.967 54.840 0.074 0.000 0.896 84 L CB -0.148 41.987 42.059 0.125 0.000 1.065 84 L HN 0.313 nan 8.230 nan 0.000 0.447 85 L N -0.934 120.338 121.223 0.080 0.000 2.808 85 L HA 0.210 4.553 4.340 0.005 0.000 0.246 85 L C 0.577 177.484 176.870 0.061 0.000 1.153 85 L CA -0.144 54.753 54.840 0.095 0.000 0.956 85 L CB 0.270 42.401 42.059 0.121 0.000 1.270 85 L HN 0.282 nan 8.230 nan 0.000 0.528 86 Q N 0.090 119.918 119.800 0.047 0.000 2.368 86 Q HA 0.020 4.362 4.340 0.005 0.000 0.237 86 Q C 0.152 176.178 176.000 0.042 0.000 0.987 86 Q CA -0.397 55.427 55.803 0.035 0.000 0.896 86 Q CB 1.221 29.975 28.738 0.028 0.000 1.241 86 Q HN 0.007 nan 8.270 nan 0.000 0.485 87 D N 0.283 120.697 120.400 0.024 0.000 2.183 87 D HA -0.103 4.540 4.640 0.005 0.000 0.203 87 D C 0.196 176.533 176.300 0.063 0.000 0.969 87 D CA 0.892 54.899 54.000 0.012 0.000 0.842 87 D CB 0.059 40.833 40.800 -0.043 0.000 0.957 87 D HN 0.368 nan 8.370 nan 0.000 0.484 88 N N 1.221 119.951 118.700 0.050 0.000 2.442 88 N HA 0.009 4.751 4.740 0.005 0.000 0.265 88 N C 0.916 176.466 175.510 0.068 0.000 1.138 88 N CA -0.084 53.006 53.050 0.067 0.000 0.956 88 N CB 0.847 39.354 38.487 0.033 0.000 1.067 88 N HN 0.124 nan 8.380 nan 0.000 0.474 89 I N 1.421 122.038 120.570 0.079 0.000 3.812 89 I HA 0.179 4.352 4.170 0.005 0.000 0.320 89 I C 1.590 177.694 176.117 -0.021 0.000 1.276 89 I CA -0.255 61.048 61.300 0.005 0.000 1.164 89 I CB -0.013 37.929 38.000 -0.097 0.000 1.009 89 I HN 0.347 nan 8.210 nan 0.000 0.431 90 A N 2.080 124.893 122.820 -0.011 0.000 1.892 90 A HA -0.239 4.083 4.320 0.005 0.000 0.218 90 A C 1.941 179.511 177.584 -0.023 0.000 1.188 90 A CA 2.381 54.402 52.037 -0.028 0.000 0.631 90 A CB -0.619 18.371 19.000 -0.017 0.000 0.822 90 A HN 0.515 nan 8.150 nan 0.000 0.447 91 D N -0.554 119.846 120.400 0.001 0.000 2.144 91 D HA -0.050 4.592 4.640 0.005 0.000 0.200 91 D C 2.240 178.560 176.300 0.034 0.000 0.978 91 D CA 1.410 55.419 54.000 0.014 0.000 0.833 91 D CB -0.356 40.458 40.800 0.024 0.000 0.961 91 D HN 0.363 nan 8.370 nan 0.000 0.470 92 S N -0.049 115.682 115.700 0.052 0.000 2.382 92 S HA -0.084 4.389 4.470 0.005 0.000 0.228 92 S C 2.229 176.928 174.600 0.164 0.000 1.027 92 S CA 0.318 58.596 58.200 0.129 0.000 0.991 92 S CB 0.008 63.259 63.200 0.086 0.000 0.823 92 S HN 0.066 nan 8.310 nan 0.000 0.469 93 V N 1.657 121.602 119.914 0.053 0.000 2.307 93 V HA -0.150 3.973 4.120 0.005 0.000 0.245 93 V C 2.588 178.562 176.094 -0.199 0.000 1.045 93 V CA 1.637 63.878 62.300 -0.099 0.000 1.024 93 V CB -1.059 30.662 31.823 -0.170 0.000 0.651 93 V HN 0.524 nan 8.190 nan 0.000 0.449 94 A N -1.276 121.473 122.820 -0.119 0.000 1.908 94 A HA -0.307 4.016 4.320 0.005 0.000 0.218 94 A C 2.401 179.938 177.584 -0.079 0.000 1.181 94 A CA 2.259 54.230 52.037 -0.110 0.000 0.627 94 A CB -1.191 17.783 19.000 -0.043 0.000 0.818 94 A HN 0.604 nan 8.150 nan 0.000 0.445 95 c N -1.007 117.578 118.600 -0.023 0.000 2.457 95 c HA 0.220 4.792 4.570 0.005 0.000 0.278 95 c C 3.178 177.222 174.090 -0.077 0.000 1.309 95 c CA 0.930 57.260 56.329 0.001 0.000 1.735 95 c CB -1.271 41.282 42.510 0.073 0.000 1.992 95 c HN 0.672 nan 8.230 nan 0.000 0.493 96 A N 0.257 123.032 122.820 -0.074 0.000 1.972 96 A HA -0.163 4.160 4.320 0.005 0.000 0.219 96 A C 2.190 179.736 177.584 -0.065 0.000 1.169 96 A CA 1.697 53.691 52.037 -0.071 0.000 0.635 96 A CB -0.508 18.188 19.000 -0.506 0.000 0.810 96 A HN 0.756 nan 8.150 nan 0.000 0.446 97 K N -0.890 119.366 120.400 -0.241 0.000 2.057 97 K HA -0.146 4.177 4.320 0.005 0.000 0.206 97 K C 2.315 178.935 176.600 0.034 0.000 1.050 97 K CA 1.401 57.548 56.287 -0.233 0.000 0.935 97 K CB -0.139 31.951 32.500 -0.684 0.000 0.715 97 K HN 0.325 nan 8.250 nan 0.000 0.439 98 R N 1.491 121.976 120.500 -0.024 0.000 2.091 98 R HA -0.117 4.226 4.340 0.005 0.000 0.238 98 R C 1.877 178.139 176.300 -0.064 0.000 1.136 98 R CA 1.441 57.563 56.100 0.038 0.000 0.959 98 R CB -0.859 29.494 30.300 0.089 0.000 0.856 98 R HN -0.025 nan 8.270 nan 0.000 0.437 99 V N 0.657 120.340 119.914 -0.385 0.000 2.255 99 V HA -0.257 3.866 4.120 0.005 0.000 0.247 99 V C 2.303 178.224 176.094 -0.288 0.000 1.051 99 V CA 1.981 63.799 62.300 -0.803 0.000 1.018 99 V CB -0.771 30.381 31.823 -1.118 0.000 0.641 99 V HN 0.472 nan 8.190 nan 0.000 0.445 100 V N -1.462 118.426 119.914 -0.043 0.000 3.305 100 V HA -0.044 4.079 4.120 0.005 0.000 0.269 100 V C 2.168 178.303 176.094 0.069 0.000 1.157 100 V CA 1.339 63.668 62.300 0.049 0.000 1.157 100 V CB -1.033 30.901 31.823 0.184 0.000 0.772 100 V HN 0.418 nan 8.190 nan 0.000 0.498 101 R N 0.350 120.912 120.500 0.104 0.000 2.280 101 R HA 0.071 4.414 4.340 0.005 0.000 0.207 101 R C 0.304 176.638 176.300 0.057 0.000 1.043 101 R CA 0.506 56.661 56.100 0.092 0.000 1.006 101 R CB -0.127 30.252 30.300 0.131 0.000 0.885 101 R HN 0.553 nan 8.270 nan 0.000 0.467 102 D N -0.141 120.293 120.400 0.056 0.000 2.383 102 D HA 0.051 4.693 4.640 0.005 0.000 0.248 102 D C -1.234 175.068 176.300 0.002 0.000 1.170 102 D CA -1.843 52.188 54.000 0.052 0.000 0.977 102 D CB 0.571 41.437 40.800 0.110 0.000 1.120 102 D HN -0.160 nan 8.370 nan 0.000 0.481 103 P HA -0.231 nan 4.420 nan 0.000 0.216 103 P C 0.919 178.194 177.300 -0.042 0.000 1.157 103 P CA 1.544 64.630 63.100 -0.023 0.000 0.880 103 P CB 0.270 31.958 31.700 -0.020 0.000 0.791 104 Q N -0.738 119.031 119.800 -0.052 0.000 2.291 104 Q HA 0.020 4.363 4.340 0.005 0.000 0.206 104 Q C 1.492 177.425 176.000 -0.111 0.000 0.976 104 Q CA 0.834 56.593 55.803 -0.072 0.000 0.875 104 Q CB -0.527 28.164 28.738 -0.080 0.000 0.927 104 Q HN 0.334 nan 8.270 nan 0.000 0.450 105 G N 1.181 109.912 108.800 -0.114 0.000 2.566 105 G HA2 -0.378 3.584 3.960 0.005 0.000 0.280 105 G HA3 -0.378 3.584 3.960 0.005 0.000 0.280 105 G C 0.502 175.276 174.900 -0.212 0.000 1.225 105 G CA 0.143 45.152 45.100 -0.152 0.000 0.966 105 G HN 0.343 nan 8.290 nan 0.000 0.560 106 I N 1.554 121.887 120.570 -0.396 0.000 2.567 106 I HA -0.023 4.150 4.170 0.005 0.000 0.257 106 I C 2.635 178.491 176.117 -0.436 0.000 1.184 106 I CA 1.956 62.901 61.300 -0.592 0.000 1.451 106 I CB -0.251 36.962 38.000 -1.312 0.000 1.089 106 I HN 0.492 nan 8.210 nan 0.000 0.441 107 R N 0.207 120.498 120.500 -0.349 0.000 2.341 107 R HA -0.029 4.314 4.340 0.005 0.000 0.213 107 R C 2.226 178.546 176.300 0.033 0.000 1.082 107 R CA 0.763 56.848 56.100 -0.024 0.000 1.017 107 R CB -0.439 29.870 30.300 0.015 0.000 0.860 107 R HN 0.462 nan 8.270 nan 0.000 0.473 108 A N 0.628 123.396 122.820 -0.087 0.000 1.978 108 A HA -0.137 4.186 4.320 0.005 0.000 0.220 108 A C 0.367 177.838 177.584 -0.189 0.000 1.170 108 A CA 0.693 52.584 52.037 -0.243 0.000 0.636 108 A CB -0.185 18.467 19.000 -0.580 0.000 0.810 108 A HN 0.300 nan 8.150 nan 0.000 0.448 109 W N 0.103 121.416 121.300 0.021 0.000 2.332 109 W HA 0.379 5.042 4.660 0.004 0.000 0.306 109 W C 0.665 177.275 176.519 0.152 0.000 1.149 109 W CA -0.781 56.624 57.345 0.099 0.000 1.271 109 W CB 1.079 30.613 29.460 0.123 0.000 1.243 109 W HN -0.012 nan 8.180 nan 0.000 0.459 110 V N 3.693 123.784 119.914 0.296 0.000 2.490 110 V HA -0.325 3.797 4.120 0.005 0.000 0.250 110 V C 2.315 178.527 176.094 0.196 0.000 1.061 110 V CA 2.462 64.886 62.300 0.206 0.000 1.064 110 V CB -1.062 30.839 31.823 0.130 0.000 0.670 110 V HN 0.729 nan 8.190 nan 0.000 0.461 111 A N -0.823 122.139 122.820 0.237 0.000 1.978 111 A HA -0.287 4.035 4.320 0.005 0.000 0.220 111 A C 1.937 179.592 177.584 0.117 0.000 1.170 111 A CA 1.927 54.057 52.037 0.155 0.000 0.636 111 A CB -0.867 18.261 19.000 0.214 0.000 0.810 111 A HN 0.756 nan 8.150 nan 0.000 0.448 112 W N 0.654 122.002 121.300 0.079 0.000 2.358 112 W HA -0.179 4.484 4.660 0.005 0.000 0.303 112 W C 2.280 178.787 176.519 -0.020 0.000 1.208 112 W CA 1.967 59.320 57.345 0.013 0.000 1.274 112 W CB -0.131 29.346 29.460 0.028 0.000 1.138 112 W HN 0.258 nan 8.180 nan 0.000 0.515 113 R N 0.127 120.703 120.500 0.126 0.000 2.081 113 R HA -0.171 4.172 4.340 0.005 0.000 0.235 113 R C 1.958 178.127 176.300 -0.217 0.000 1.131 113 R CA 1.896 57.957 56.100 -0.065 0.000 0.960 113 R CB -0.696 29.673 30.300 0.114 0.000 0.856 113 R HN 0.191 nan 8.270 nan 0.000 0.436 114 N N 0.128 118.729 118.700 -0.164 0.000 2.171 114 N HA -0.091 4.651 4.740 0.005 0.000 0.184 114 N C 1.209 176.509 175.510 -0.350 0.000 1.021 114 N CA 1.132 54.053 53.050 -0.215 0.000 0.854 114 N CB 0.074 38.460 38.487 -0.168 0.000 0.994 114 N HN 0.203 nan 8.380 nan 0.000 0.426 115 R N -1.015 119.210 120.500 -0.458 0.000 2.446 115 R HA 0.358 4.701 4.340 0.005 0.000 0.254 115 R C 0.941 176.947 176.300 -0.490 0.000 0.918 115 R CA 0.096 55.816 56.100 -0.634 0.000 1.069 115 R CB -0.203 29.334 30.300 -1.271 0.000 1.194 115 R HN 0.233 nan 8.270 nan 0.000 0.534 116 c N 0.130 118.369 118.600 -0.601 0.000 2.878 116 c HA 0.190 4.763 4.570 0.005 0.000 0.490 116 c C 1.203 174.785 174.090 -0.846 0.000 1.339 116 c CA -0.375 55.558 56.329 -0.659 0.000 2.353 116 c CB 0.146 42.148 42.510 -0.848 0.000 3.174 116 c HN 0.409 nan 8.230 nan 0.000 0.569 117 Q N 2.239 121.261 119.800 -1.298 0.000 2.286 117 Q HA 0.022 4.364 4.340 0.005 0.000 0.290 117 Q C -0.007 175.739 176.000 -0.423 0.000 1.049 117 Q CA 0.926 56.102 55.803 -1.045 0.000 0.923 117 Q CB -0.173 28.023 28.738 -0.904 0.000 1.183 117 Q HN 0.664 nan 8.270 nan 0.000 0.383 118 N N 1.891 120.455 118.700 -0.227 0.000 2.708 118 N HA -0.234 4.509 4.740 0.005 0.000 0.249 118 N C -1.049 174.395 175.510 -0.110 0.000 1.097 118 N CA 0.467 53.449 53.050 -0.114 0.000 0.710 118 N CB -0.365 38.066 38.487 -0.093 0.000 1.032 118 N HN 0.544 nan 8.380 nan 0.000 0.551 119 R N 0.379 120.806 120.500 -0.122 0.000 2.873 119 R HA 0.277 4.620 4.340 0.005 0.000 0.264 119 R C -0.571 175.722 176.300 -0.012 0.000 1.026 119 R CA -0.782 55.273 56.100 -0.075 0.000 1.002 119 R CB 0.761 31.005 30.300 -0.095 0.000 1.174 119 R HN -0.011 nan 8.270 nan 0.000 0.488 120 D N 2.042 122.448 120.400 0.010 0.000 2.402 120 D HA 0.064 4.706 4.640 0.005 0.000 0.235 120 D C 0.804 177.149 176.300 0.076 0.000 1.226 120 D CA -0.171 53.847 54.000 0.031 0.000 0.918 120 D CB 0.755 41.560 40.800 0.009 0.000 1.043 120 D HN 0.362 nan 8.370 nan 0.000 0.506 121 V N 1.881 121.878 119.914 0.138 0.000 3.444 121 V HA 0.222 4.345 4.120 0.005 0.000 0.308 121 V C 1.837 178.085 176.094 0.256 0.000 1.371 121 V CA -0.098 62.384 62.300 0.304 0.000 1.141 121 V CB -0.412 31.631 31.823 0.366 0.000 1.037 121 V HN 0.266 nan 8.190 nan 0.000 0.433 122 R N 1.882 122.452 120.500 0.117 0.000 2.105 122 R HA -0.211 4.132 4.340 0.005 0.000 0.239 122 R C 2.372 178.703 176.300 0.052 0.000 1.135 122 R CA 2.143 58.295 56.100 0.086 0.000 0.967 122 R CB -0.448 29.880 30.300 0.047 0.000 0.861 122 R HN 0.870 nan 8.270 nan 0.000 0.442 123 Q N -0.381 119.394 119.800 -0.042 0.000 2.308 123 Q HA -0.206 4.137 4.340 0.005 0.000 0.209 123 Q C 1.022 176.931 176.000 -0.151 0.000 0.985 123 Q CA 1.610 57.330 55.803 -0.139 0.000 0.881 123 Q CB -0.406 28.183 28.738 -0.249 0.000 0.917 123 Q HN 0.430 nan 8.270 nan 0.000 0.443 124 Y N 0.881 121.230 120.300 0.081 0.000 2.373 124 Y HA -0.053 4.500 4.550 0.003 0.000 0.293 124 Y C 2.228 178.165 175.900 0.062 0.000 1.129 124 Y CA 1.075 59.231 58.100 0.094 0.000 1.226 124 Y CB 0.313 38.852 38.460 0.132 0.000 1.000 124 Y HN 0.240 nan 8.280 nan 0.000 0.549 125 V N -3.509 116.512 119.914 0.179 0.000 3.578 125 V HA 0.183 4.306 4.120 0.005 0.000 0.290 125 V C 0.359 176.492 176.094 0.065 0.000 1.376 125 V CA -0.312 62.055 62.300 0.111 0.000 1.083 125 V CB -0.217 31.672 31.823 0.110 0.000 0.911 125 V HN -0.036 nan 8.190 nan 0.000 0.433 126 Q N 2.049 121.879 119.800 0.050 0.000 2.263 126 Q HA 0.364 4.707 4.340 0.005 0.000 0.289 126 Q C 1.429 177.442 176.000 0.022 0.000 1.061 126 Q CA 1.369 57.189 55.803 0.028 0.000 0.927 126 Q CB 0.371 29.116 28.738 0.012 0.000 1.154 126 Q HN 0.991 nan 8.270 nan 0.000 0.378 127 G N 1.781 110.593 108.800 0.020 0.000 2.179 127 G HA2 -0.322 3.641 3.960 0.005 0.000 0.260 127 G HA3 -0.322 3.641 3.960 0.005 0.000 0.260 127 G C 0.746 175.655 174.900 0.016 0.000 0.977 127 G CA 0.184 45.294 45.100 0.015 0.000 0.641 127 G HN 0.660 nan 8.290 nan 0.000 0.533 128 c N 0.847 119.459 118.600 0.020 0.000 2.618 128 c HA 0.537 5.109 4.570 0.005 0.000 0.264 128 c C 2.303 176.402 174.090 0.015 0.000 1.334 128 c CA 0.503 56.842 56.329 0.016 0.000 1.731 128 c CB -0.975 41.545 42.510 0.018 0.000 1.852 128 c HN 2.091 nan 8.230 nan 0.000 0.566 129 G N 1.340 110.151 108.800 0.018 0.000 2.198 129 G HA2 -0.153 3.810 3.960 0.005 0.000 0.257 129 G HA3 -0.153 3.810 3.960 0.005 0.000 0.257 129 G C 0.008 174.919 174.900 0.019 0.000 1.042 129 G CA 0.596 45.705 45.100 0.016 0.000 0.791 129 G HN 0.912 nan 8.290 nan 0.000 0.502 130 V N 0.000 119.929 119.914 0.024 0.000 2.409 130 V HA 0.000 4.123 4.120 0.005 0.000 0.244 130 V CA 0.000 62.317 62.300 0.028 0.000 1.235 130 V CB 0.000 31.843 31.823 0.032 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556