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 210l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDXAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.726 176.300 -0.957 0.000 1.140 1 M CA 0.000 54.769 55.300 -0.886 0.000 0.988 1 M CB 0.000 31.799 32.600 -1.336 0.000 1.302 2 N N 1.955 120.181 118.700 -0.790 0.000 2.934 2 N HA 0.475 5.213 4.740 -0.002 0.000 0.253 2 N C -0.139 175.155 175.510 -0.361 0.000 1.466 2 N CA -0.725 52.063 53.050 -0.437 0.000 0.858 2 N CB 0.420 38.834 38.487 -0.121 0.000 1.459 2 N HN 0.645 nan 8.380 nan 0.000 0.532 3 I N -0.327 120.142 120.570 -0.169 0.000 2.248 3 I HA -0.053 4.115 4.170 -0.002 0.000 0.248 3 I C 1.108 177.037 176.117 -0.314 0.000 1.107 3 I CA 1.498 62.654 61.300 -0.240 0.000 1.373 3 I CB -0.499 37.315 38.000 -0.311 0.000 1.055 3 I HN 0.607 nan 8.210 nan 0.000 0.418 4 F N 0.879 120.729 119.950 -0.167 0.000 2.146 4 F HA -0.145 4.381 4.527 -0.002 0.000 0.298 4 F C 2.517 178.341 175.800 0.039 0.000 1.096 4 F CA 1.735 59.666 58.000 -0.114 0.000 1.275 4 F CB -0.722 38.174 39.000 -0.174 0.000 1.008 4 F HN 0.118 nan 8.300 nan 0.000 0.480 5 E N -0.285 119.960 120.200 0.075 0.000 2.150 5 E HA -0.235 4.114 4.350 -0.002 0.000 0.193 5 E C 2.224 178.770 176.600 -0.091 0.000 0.985 5 E CA 1.059 57.444 56.400 -0.024 0.000 0.814 5 E CB -0.229 29.377 29.700 -0.157 0.000 0.752 5 E HN 0.405 nan 8.360 nan 0.000 0.466 6 M N 0.581 120.051 119.600 -0.215 0.000 2.077 6 M HA -0.170 4.309 4.480 -0.002 0.000 0.261 6 M C 2.075 178.300 176.300 -0.125 0.000 1.070 6 M CA 1.511 56.619 55.300 -0.320 0.000 1.125 6 M CB 0.010 32.361 32.600 -0.415 0.000 1.339 6 M HN 0.136 nan 8.290 nan 0.000 0.409 7 L N -0.199 120.978 121.223 -0.077 0.000 2.141 7 L HA -0.175 4.164 4.340 -0.002 0.000 0.209 7 L C 2.596 179.439 176.870 -0.045 0.000 1.094 7 L CA 0.902 55.699 54.840 -0.073 0.000 0.763 7 L CB -0.534 41.416 42.059 -0.182 0.000 0.908 7 L HN 0.332 nan 8.230 nan 0.000 0.437 8 R N 0.801 121.314 120.500 0.022 0.000 2.092 8 R HA -0.133 4.206 4.340 -0.002 0.000 0.231 8 R C 1.980 178.272 176.300 -0.014 0.000 1.119 8 R CA 1.540 57.613 56.100 -0.044 0.000 0.970 8 R CB -0.470 29.860 30.300 0.049 0.000 0.864 8 R HN 0.256 nan 8.270 nan 0.000 0.440 9 I N 0.517 121.110 120.570 0.037 0.000 2.202 9 I HA -0.245 3.924 4.170 -0.002 0.000 0.242 9 I C 1.533 177.704 176.117 0.090 0.000 1.091 9 I CA 1.642 62.991 61.300 0.082 0.000 1.368 9 I CB -0.292 37.818 38.000 0.182 0.000 1.058 9 I HN 0.181 nan 8.210 nan 0.000 0.410 10 D N 0.292 120.765 120.400 0.122 0.000 2.144 10 D HA -0.132 4.507 4.640 -0.002 0.000 0.200 10 D C 2.100 178.448 176.300 0.079 0.000 0.978 10 D CA 1.086 55.160 54.000 0.123 0.000 0.833 10 D CB -0.050 40.853 40.800 0.172 0.000 0.961 10 D HN 0.343 nan 8.370 nan 0.000 0.470 11 E N -0.174 120.051 120.200 0.040 0.000 2.340 11 E HA 0.229 4.578 4.350 -0.002 0.000 0.198 11 E C 1.361 177.968 176.600 0.012 0.000 0.961 11 E CA 0.531 56.965 56.400 0.057 0.000 0.905 11 E CB 0.745 30.476 29.700 0.052 0.000 0.884 11 E HN 0.190 nan 8.360 nan 0.000 0.491 12 G N 1.566 110.343 108.800 -0.038 0.000 2.741 12 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.222 12 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.222 12 G C -0.995 173.851 174.900 -0.089 0.000 1.364 12 G CA -0.151 44.908 45.100 -0.069 0.000 0.866 12 G HN 0.186 nan 8.290 nan 0.000 0.555 13 L N -0.187 120.980 121.223 -0.094 0.000 2.482 13 L HA 0.853 5.192 4.340 -0.002 0.000 0.269 13 L C -0.181 176.646 176.870 -0.073 0.000 0.967 13 L CA -0.694 54.104 54.840 -0.070 0.000 0.851 13 L CB 1.638 43.661 42.059 -0.060 0.000 1.242 13 L HN 0.790 nan 8.230 nan 0.000 0.404 14 R N 5.386 125.868 120.500 -0.029 0.000 2.513 14 R HA 0.502 4.841 4.340 -0.002 0.000 0.301 14 R C 0.011 176.374 176.300 0.105 0.000 0.968 14 R CA -0.708 55.378 56.100 -0.022 0.000 0.872 14 R CB 1.979 32.142 30.300 -0.228 0.000 1.177 14 R HN 0.735 nan 8.270 nan 0.000 0.444 15 L N 1.530 122.795 121.223 0.070 0.000 2.592 15 L HA 0.164 4.503 4.340 -0.002 0.000 0.227 15 L C 0.379 177.304 176.870 0.091 0.000 1.127 15 L CA 0.360 55.245 54.840 0.075 0.000 0.884 15 L CB -0.141 41.943 42.059 0.040 0.000 1.065 15 L HN 0.342 nan 8.230 nan 0.000 0.457 16 K N 0.718 121.193 120.400 0.126 0.000 2.375 16 K HA 0.426 4.745 4.320 -0.002 0.000 0.249 16 K C -0.406 176.320 176.600 0.210 0.000 0.942 16 K CA -0.548 55.815 56.287 0.126 0.000 0.806 16 K CB 1.456 34.012 32.500 0.093 0.000 1.227 16 K HN -0.112 nan 8.250 nan 0.000 0.430 17 I N 5.290 125.946 120.570 0.144 0.000 2.826 17 I HA -0.028 4.141 4.170 -0.002 0.000 0.295 17 I C -0.213 176.053 176.117 0.249 0.000 1.213 17 I CA 0.605 61.987 61.300 0.138 0.000 1.436 17 I CB -0.189 37.831 38.000 0.033 0.000 1.348 17 I HN 0.677 nan 8.210 nan 0.000 0.570 18 Y N 4.676 125.082 120.300 0.176 0.000 2.669 18 Y HA 0.647 5.195 4.550 -0.002 0.000 0.335 18 Y C -1.098 174.907 175.900 0.175 0.000 1.116 18 Y CA -1.633 56.562 58.100 0.158 0.000 1.081 18 Y CB 0.870 39.384 38.460 0.090 0.000 1.297 18 Y HN 0.242 nan 8.280 nan 0.000 0.484 19 K N 2.080 122.598 120.400 0.197 0.000 2.185 19 K HA 0.213 4.532 4.320 -0.002 0.000 0.269 19 K C -0.859 175.812 176.600 0.118 0.000 0.987 19 K CA -0.834 55.447 56.287 -0.009 0.000 0.865 19 K CB 1.214 33.656 32.500 -0.096 0.000 1.090 19 K HN 0.855 nan 8.250 nan 0.000 0.450 20 D N 0.769 121.161 120.400 -0.013 0.000 2.398 20 D HA -0.076 4.563 4.640 -0.002 0.000 0.264 20 D C 1.127 177.444 176.300 0.028 0.000 1.263 20 D CA -0.077 53.982 54.000 0.098 0.000 1.037 20 D CB 0.061 40.909 40.800 0.079 0.000 1.101 20 D HN 0.570 nan 8.370 nan 0.000 0.551 21 T N -2.922 111.657 114.554 0.040 0.000 2.881 21 T HA -0.126 4.223 4.350 -0.002 0.000 0.270 21 T C 1.081 175.726 174.700 -0.092 0.000 1.068 21 T CA 0.889 62.986 62.100 -0.005 0.000 1.131 21 T CB -0.225 68.660 68.868 0.029 0.000 0.871 21 T HN 0.401 nan 8.240 nan 0.000 0.479 22 E N 1.025 121.111 120.200 -0.190 0.000 2.479 22 E HA 0.242 4.591 4.350 -0.002 0.000 0.193 22 E C 1.620 177.820 176.600 -0.666 0.000 1.049 22 E CA 0.562 56.711 56.400 -0.418 0.000 0.870 22 E CB -0.003 29.366 29.700 -0.553 0.000 0.944 22 E HN 0.746 nan 8.360 nan 0.000 0.492 23 G N 1.206 109.724 108.800 -0.471 0.000 2.132 23 G HA2 -0.256 3.702 3.960 -0.002 0.000 0.234 23 G HA3 -0.256 3.702 3.960 -0.002 0.000 0.234 23 G C -0.368 174.245 174.900 -0.479 0.000 0.989 23 G CA -0.108 44.745 45.100 -0.411 0.000 0.676 23 G HN 0.123 nan 8.290 nan 0.000 0.522 24 Y N -0.329 119.840 120.300 -0.218 0.000 2.334 24 Y HA 0.640 5.189 4.550 -0.002 0.000 0.328 24 Y C 0.743 176.450 175.900 -0.320 0.000 1.130 24 Y CA -2.110 55.824 58.100 -0.277 0.000 1.163 24 Y CB 0.477 38.852 38.460 -0.141 0.000 1.207 24 Y HN 0.164 nan 8.280 nan 0.000 0.471 25 Y N 1.351 121.699 120.300 0.081 0.000 2.526 25 Y HA 0.295 4.843 4.550 -0.002 0.000 0.330 25 Y C 0.661 176.479 175.900 -0.135 0.000 1.156 25 Y CA 0.134 58.202 58.100 -0.054 0.000 1.419 25 Y CB 0.235 38.683 38.460 -0.021 0.000 1.250 25 Y HN 0.514 nan 8.280 nan 0.000 0.540 26 T N 4.324 118.775 114.554 -0.172 0.000 2.864 26 T HA 0.725 5.074 4.350 -0.002 0.000 0.299 26 T C -1.336 173.091 174.700 -0.455 0.000 1.166 26 T CA -0.714 61.166 62.100 -0.366 0.000 1.007 26 T CB 2.144 70.643 68.868 -0.615 0.000 1.219 26 T HN 0.508 nan 8.240 nan 0.000 0.506 27 I N -0.416 120.086 120.570 -0.113 0.000 2.984 27 I HA 0.573 4.742 4.170 -0.002 0.000 0.303 27 I C 0.457 176.745 176.117 0.285 0.000 1.381 27 I CA 0.458 61.856 61.300 0.163 0.000 0.988 27 I CB 1.594 39.672 38.000 0.130 0.000 1.307 27 I HN 0.962 nan 8.210 nan 0.000 0.460 28 G N 4.716 113.688 108.800 0.285 0.000 2.531 28 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.274 28 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.274 28 G C -0.079 174.913 174.900 0.153 0.000 1.159 28 G CA 0.262 45.466 45.100 0.174 0.000 0.969 28 G HN 0.802 nan 8.290 nan 0.000 0.554 29 I N 2.694 123.295 120.570 0.051 0.000 2.234 29 I HA 0.465 4.634 4.170 -0.002 0.000 0.287 29 I C 1.461 177.660 176.117 0.136 0.000 1.131 29 I CA 0.784 62.018 61.300 -0.110 0.000 1.335 29 I CB 0.028 37.596 38.000 -0.720 0.000 1.511 29 I HN 1.830 nan 8.210 nan 0.000 0.588 30 G N 2.762 111.732 108.800 0.284 0.000 2.160 30 G HA2 -0.347 3.612 3.960 -0.002 0.000 0.251 30 G HA3 -0.347 3.612 3.960 -0.002 0.000 0.251 30 G C 0.190 175.249 174.900 0.265 0.000 1.008 30 G CA 0.022 45.343 45.100 0.367 0.000 0.724 30 G HN 0.759 nan 8.290 nan 0.000 0.514 31 H N -0.257 118.902 119.070 0.149 0.000 3.004 31 H HA 0.515 5.070 4.556 -0.002 0.000 0.267 31 H C 0.745 176.070 175.328 -0.006 0.000 1.165 31 H CA -0.780 55.304 56.048 0.061 0.000 1.450 31 H CB 0.306 30.123 29.762 0.093 0.000 1.488 31 H HN 0.367 nan 8.280 nan 0.000 0.478 32 L N 5.768 126.740 121.223 -0.418 0.000 2.534 32 L HA 0.033 4.372 4.340 -0.002 0.000 0.271 32 L C -0.117 176.571 176.870 -0.303 0.000 1.178 32 L CA 0.483 55.151 54.840 -0.286 0.000 0.907 32 L CB 0.232 42.151 42.059 -0.234 0.000 1.164 32 L HN 0.853 nan 8.230 nan 0.000 0.482 33 L N 3.228 124.404 121.223 -0.078 0.000 2.200 33 L HA 0.241 4.580 4.340 -0.002 0.000 0.200 33 L C 0.855 177.718 176.870 -0.011 0.000 1.072 33 L CA 0.729 55.578 54.840 0.015 0.000 0.787 33 L CB -0.033 42.079 42.059 0.088 0.000 0.957 33 L HN 0.780 nan 8.230 nan 0.000 0.459 34 T N -2.064 112.492 114.554 0.003 0.000 2.830 34 T HA 0.202 4.550 4.350 -0.002 0.000 0.322 34 T C -0.208 174.436 174.700 -0.093 0.000 1.501 34 T CA -0.669 61.414 62.100 -0.029 0.000 1.036 34 T CB 1.517 70.412 68.868 0.045 0.000 1.379 34 T HN -0.037 nan 8.240 nan 0.000 0.493 35 K N 0.956 121.219 120.400 -0.229 0.000 2.314 35 K HA 0.141 4.459 4.320 -0.002 0.000 0.198 35 K C 1.173 177.722 176.600 -0.086 0.000 1.045 35 K CA 0.059 56.078 56.287 -0.447 0.000 0.988 35 K CB 0.080 32.196 32.500 -0.641 0.000 0.783 35 K HN 0.498 nan 8.250 nan 0.000 0.484 36 S N 2.166 117.867 115.700 0.003 0.000 2.563 36 S HA 0.025 4.494 4.470 -0.002 0.000 0.284 36 S C -1.728 172.985 174.600 0.188 0.000 1.331 36 S CA -1.071 57.180 58.200 0.085 0.000 1.047 36 S CB 0.626 63.869 63.200 0.071 0.000 0.859 36 S HN -0.028 nan 8.310 nan 0.000 0.514 37 P HA 0.156 nan 4.420 nan 0.000 0.249 37 P C -0.098 177.385 177.300 0.305 0.000 1.229 37 P CA 0.107 63.327 63.100 0.200 0.000 0.788 37 P CB 0.104 31.872 31.700 0.113 0.000 1.072 38 S N 0.535 116.372 115.700 0.229 0.000 2.452 38 S HA 0.217 4.686 4.470 -0.002 0.000 0.284 38 S C 1.031 175.638 174.600 0.013 0.000 1.171 38 S CA -0.604 57.669 58.200 0.120 0.000 1.064 38 S CB 0.235 63.465 63.200 0.050 0.000 0.967 38 S HN -0.112 nan 8.310 nan 0.000 0.484 39 L N 6.185 127.332 121.223 -0.128 0.000 2.217 39 L HA 0.031 4.370 4.340 -0.002 0.000 0.211 39 L C 1.799 178.511 176.870 -0.263 0.000 1.107 39 L CA 1.676 56.239 54.840 -0.462 0.000 0.783 39 L CB -0.444 41.415 42.059 -0.333 0.000 0.919 39 L HN 0.643 nan 8.230 nan 0.000 0.442 40 N N 0.397 119.023 118.700 -0.122 0.000 2.084 40 N HA -0.163 4.576 4.740 -0.002 0.000 0.190 40 N C 1.854 177.320 175.510 -0.073 0.000 1.030 40 N CA 1.543 54.545 53.050 -0.081 0.000 0.849 40 N CB -0.350 38.112 38.487 -0.041 0.000 1.012 40 N HN 0.512 nan 8.380 nan 0.000 0.423 41 A N 1.414 124.203 122.820 -0.052 0.000 1.940 41 A HA -0.031 4.288 4.320 -0.002 0.000 0.219 41 A C 2.432 179.989 177.584 -0.045 0.000 1.176 41 A CA 1.949 53.969 52.037 -0.028 0.000 0.631 41 A CB -0.728 18.276 19.000 0.007 0.000 0.814 41 A HN 0.350 nan 8.150 nan 0.000 0.446 42 A N -0.280 122.476 122.820 -0.105 0.000 1.902 42 A HA -0.148 4.171 4.320 -0.002 0.000 0.217 42 A C 2.103 179.625 177.584 -0.103 0.000 1.181 42 A CA 1.819 53.781 52.037 -0.124 0.000 0.623 42 A CB -0.406 18.386 19.000 -0.348 0.000 0.818 42 A HN 0.546 nan 8.150 nan 0.000 0.443 43 K N -0.269 120.056 120.400 -0.126 0.000 2.097 43 K HA -0.103 4.215 4.320 -0.002 0.000 0.205 43 K C 2.442 179.017 176.600 -0.042 0.000 1.050 43 K CA 1.363 57.603 56.287 -0.078 0.000 0.938 43 K CB -0.183 32.272 32.500 -0.076 0.000 0.718 43 K HN 0.494 nan 8.250 nan 0.000 0.442 44 S N 0.985 116.662 115.700 -0.038 0.000 2.368 44 S HA -0.152 4.317 4.470 -0.002 0.000 0.224 44 S C 1.848 176.443 174.600 -0.008 0.000 1.029 44 S CA 1.085 59.273 58.200 -0.020 0.000 0.988 44 S CB -0.102 63.087 63.200 -0.017 0.000 0.838 44 S HN 0.162 nan 8.310 nan 0.000 0.462 45 E N 0.998 121.196 120.200 -0.003 0.000 2.085 45 E HA -0.124 4.225 4.350 -0.002 0.000 0.194 45 E C 2.071 178.687 176.600 0.026 0.000 0.994 45 E CA 1.049 57.460 56.400 0.018 0.000 0.801 45 E CB -0.758 28.960 29.700 0.030 0.000 0.743 45 E HN 0.501 nan 8.360 nan 0.000 0.453 46 L N 1.883 123.115 121.223 0.015 0.000 2.012 46 L HA -0.200 4.139 4.340 -0.002 0.000 0.210 46 L C 1.569 178.438 176.870 -0.002 0.000 1.073 46 L CA 1.989 56.836 54.840 0.011 0.000 0.748 46 L CB -0.546 41.515 42.059 0.003 0.000 0.891 46 L HN -0.046 nan 8.230 nan 0.000 0.431 47 D N -0.536 119.861 120.400 -0.006 0.000 2.144 47 D HA -0.225 4.414 4.640 -0.002 0.000 0.199 47 D C 2.111 178.408 176.300 -0.004 0.000 0.984 47 D CA 1.409 55.405 54.000 -0.007 0.000 0.834 47 D CB -0.109 40.686 40.800 -0.008 0.000 0.955 47 D HN 0.426 nan 8.370 nan 0.000 0.465 48 K N 0.871 121.271 120.400 -0.000 0.000 2.026 48 K HA -0.106 4.213 4.320 -0.002 0.000 0.208 48 K C 2.031 178.633 176.600 0.003 0.000 1.048 48 K CA 1.459 57.748 56.287 0.003 0.000 0.929 48 K CB -0.089 32.416 32.500 0.008 0.000 0.713 48 K HN 0.020 nan 8.250 nan 0.000 0.439 49 A N 1.041 123.863 122.820 0.003 0.000 1.933 49 A HA -0.110 4.209 4.320 -0.002 0.000 0.218 49 A C 2.019 179.582 177.584 -0.034 0.000 1.175 49 A CA 1.321 53.349 52.037 -0.015 0.000 0.628 49 A CB -0.399 18.578 19.000 -0.038 0.000 0.814 49 A HN 0.333 nan 8.150 nan 0.000 0.444 50 I N -1.398 119.154 120.570 -0.030 0.000 2.480 50 I HA 0.082 4.251 4.170 -0.002 0.000 0.251 50 I C 1.773 177.882 176.117 -0.013 0.000 1.124 50 I CA 1.440 62.724 61.300 -0.026 0.000 1.444 50 I CB -1.643 36.344 38.000 -0.021 0.000 1.098 50 I HN 0.543 nan 8.210 nan 0.000 0.428 51 G N 2.834 111.629 108.800 -0.009 0.000 2.204 51 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.244 51 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.244 51 G C 0.296 175.193 174.900 -0.005 0.000 1.062 51 G CA 0.417 45.513 45.100 -0.005 0.000 0.798 51 G HN 0.669 nan 8.290 nan 0.000 0.496 52 R N -1.928 118.568 120.500 -0.005 0.000 2.765 52 R HA 0.369 4.708 4.340 -0.002 0.000 0.277 52 R C -1.104 175.193 176.300 -0.005 0.000 1.028 52 R CA -0.667 55.430 56.100 -0.004 0.000 0.860 52 R CB 0.076 30.374 30.300 -0.004 0.000 1.270 52 R HN 0.111 nan 8.270 nan 0.000 0.484 53 N N 0.555 119.252 118.700 -0.005 0.000 2.399 53 N HA 0.037 4.776 4.740 -0.002 0.000 0.259 53 N C 0.754 176.261 175.510 -0.005 0.000 1.160 53 N CA 0.280 53.327 53.050 -0.006 0.000 0.946 53 N CB 1.099 39.583 38.487 -0.006 0.000 1.156 53 N HN 0.655 nan 8.380 nan 0.000 0.489 54 T N 0.497 115.047 114.554 -0.006 0.000 3.031 54 T HA 0.041 4.390 4.350 -0.002 0.000 0.254 54 T C 0.870 175.568 174.700 -0.004 0.000 1.060 54 T CA 0.043 62.141 62.100 -0.004 0.000 1.135 54 T CB -0.077 68.789 68.868 -0.003 0.000 0.896 54 T HN 0.598 nan 8.240 nan 0.000 0.472 55 N N 0.999 119.694 118.700 -0.009 0.000 2.780 55 N HA -0.136 4.603 4.740 -0.002 0.000 0.248 55 N C 0.877 176.382 175.510 -0.008 0.000 1.102 55 N CA 1.376 54.420 53.050 -0.010 0.000 0.697 55 N CB -1.654 36.830 38.487 -0.005 0.000 1.028 55 N HN 1.113 nan 8.380 nan 0.000 0.554 56 G N -2.309 106.484 108.800 -0.011 0.000 2.187 56 G HA2 -0.248 3.710 3.960 -0.002 0.000 0.261 56 G HA3 -0.248 3.710 3.960 -0.002 0.000 0.261 56 G C -0.063 174.847 174.900 0.018 0.000 1.000 56 G CA 0.614 45.711 45.100 -0.006 0.000 0.718 56 G HN 0.921 nan 8.290 nan 0.000 0.519 57 V N 1.340 121.264 119.914 0.017 0.000 2.709 57 V HA 0.779 4.898 4.120 -0.002 0.000 0.308 57 V C 0.475 176.582 176.094 0.022 0.000 1.062 57 V CA -0.438 61.878 62.300 0.026 0.000 0.901 57 V CB 1.928 33.763 31.823 0.021 0.000 1.003 57 V HN 0.677 nan 8.190 nan 0.000 0.425 58 I N 1.014 121.602 120.570 0.029 0.000 3.206 58 I HA 0.907 5.076 4.170 -0.002 0.000 0.313 58 I C 0.195 176.326 176.117 0.022 0.000 1.103 58 I CA -0.651 60.662 61.300 0.022 0.000 0.985 58 I CB 2.550 40.563 38.000 0.021 0.000 1.240 58 I HN 0.648 nan 8.210 nan 0.000 0.464 59 T N -1.356 113.208 114.554 0.017 0.000 2.912 59 T HA 0.317 4.666 4.350 -0.002 0.000 0.280 59 T C 0.708 175.420 174.700 0.020 0.000 0.989 59 T CA -0.534 61.575 62.100 0.016 0.000 0.995 59 T CB 1.868 70.743 68.868 0.011 0.000 1.077 59 T HN 0.904 nan 8.240 nan 0.000 0.531 60 K N 0.220 120.631 120.400 0.018 0.000 2.097 60 K HA -0.156 4.162 4.320 -0.002 0.000 0.206 60 K C 1.507 178.123 176.600 0.028 0.000 1.049 60 K CA 1.721 58.021 56.287 0.021 0.000 0.933 60 K CB -0.250 32.258 32.500 0.014 0.000 0.717 60 K HN 0.620 nan 8.250 nan 0.000 0.442 61 D N 0.711 121.123 120.400 0.021 0.000 2.144 61 D HA -0.142 4.496 4.640 -0.002 0.000 0.200 61 D C 1.652 177.969 176.300 0.028 0.000 0.978 61 D CA 1.212 55.225 54.000 0.021 0.000 0.833 61 D CB 0.050 40.857 40.800 0.011 0.000 0.961 61 D HN 0.436 nan 8.370 nan 0.000 0.470 62 E N 1.031 121.244 120.200 0.022 0.000 2.072 62 E HA -0.100 4.249 4.350 -0.002 0.000 0.191 62 E C 2.187 178.807 176.600 0.032 0.000 0.985 62 E CA 0.778 57.190 56.400 0.019 0.000 0.801 62 E CB -0.020 29.685 29.700 0.008 0.000 0.750 62 E HN 0.151 nan 8.360 nan 0.000 0.452 63 A N 1.614 124.460 122.820 0.044 0.000 1.883 63 A HA -0.263 4.055 4.320 -0.002 0.000 0.217 63 A C 1.945 179.604 177.584 0.124 0.000 1.186 63 A CA 1.650 53.726 52.037 0.065 0.000 0.624 63 A CB -0.475 18.557 19.000 0.053 0.000 0.822 63 A HN 0.156 nan 8.150 nan 0.000 0.444 64 E N -0.668 119.608 120.200 0.126 0.000 2.204 64 E HA -0.184 4.164 4.350 -0.002 0.000 0.195 64 E C 2.044 178.762 176.600 0.196 0.000 0.990 64 E CA 1.275 57.798 56.400 0.206 0.000 0.821 64 E CB -0.068 29.709 29.700 0.129 0.000 0.750 64 E HN 0.663 nan 8.360 nan 0.000 0.477 65 K N 0.771 121.239 120.400 0.114 0.000 2.001 65 K HA -0.127 4.192 4.320 -0.002 0.000 0.208 65 K C 2.074 178.743 176.600 0.115 0.000 1.048 65 K CA 0.901 57.238 56.287 0.082 0.000 0.932 65 K CB -0.041 32.482 32.500 0.038 0.000 0.715 65 K HN 0.070 nan 8.250 nan 0.000 0.437 66 L N 0.379 121.660 121.223 0.097 0.000 2.043 66 L HA -0.221 4.118 4.340 -0.002 0.000 0.212 66 L C 2.505 179.558 176.870 0.305 0.000 1.075 66 L CA 1.144 56.034 54.840 0.084 0.000 0.752 66 L CB -0.581 41.430 42.059 -0.079 0.000 0.891 66 L HN 0.244 nan 8.230 nan 0.000 0.432 67 F N 1.464 121.521 119.950 0.177 0.000 2.095 67 F HA -0.258 4.268 4.527 -0.002 0.000 0.298 67 F C 2.522 178.524 175.800 0.337 0.000 1.104 67 F CA 1.564 59.738 58.000 0.290 0.000 1.232 67 F CB -0.707 38.444 39.000 0.251 0.000 0.987 67 F HN 0.143 nan 8.300 nan 0.000 0.475 68 N N 0.424 119.290 118.700 0.276 0.000 2.104 68 N HA -0.204 4.535 4.740 -0.002 0.000 0.190 68 N C 1.886 177.496 175.510 0.168 0.000 1.024 68 N CA 1.592 54.747 53.050 0.175 0.000 0.853 68 N CB -0.499 38.028 38.487 0.067 0.000 1.008 68 N HN 0.523 nan 8.380 nan 0.000 0.424 69 Q N 0.473 120.371 119.800 0.163 0.000 2.061 69 Q HA -0.134 4.205 4.340 -0.002 0.000 0.204 69 Q C 1.253 177.350 176.000 0.160 0.000 0.984 69 Q CA 1.254 57.138 55.803 0.135 0.000 0.846 69 Q CB -0.026 28.779 28.738 0.113 0.000 0.902 69 Q HN 0.347 nan 8.270 nan 0.000 0.421 70 D N -0.166 120.383 120.400 0.248 0.000 2.117 70 D HA -0.119 4.520 4.640 -0.002 0.000 0.197 70 D C 1.984 178.440 176.300 0.260 0.000 0.987 70 D CA 0.900 55.063 54.000 0.271 0.000 0.829 70 D CB -0.140 40.907 40.800 0.412 0.000 0.961 70 D HN 0.062 nan 8.370 nan 0.000 0.460 71 V N 0.876 120.921 119.914 0.217 0.000 2.358 71 V HA -0.163 3.956 4.120 -0.002 0.000 0.246 71 V C 1.178 177.290 176.094 0.031 0.000 1.047 71 V CA 1.045 63.369 62.300 0.041 0.000 1.035 71 V CB -0.334 31.261 31.823 -0.379 0.000 0.658 71 V HN 0.124 nan 8.190 nan 0.000 0.452 75 V N 1.671 121.610 119.914 0.041 0.000 2.343 75 V HA -0.200 3.919 4.120 -0.002 0.000 0.247 75 V C 2.527 178.622 176.094 0.001 0.000 1.051 75 V CA 2.377 64.700 62.300 0.039 0.000 1.036 75 V CB -0.726 31.169 31.823 0.119 0.000 0.654 75 V HN 0.566 nan 8.190 nan 0.000 0.451 76 R N 0.068 120.560 120.500 -0.013 0.000 2.127 76 R HA -0.154 4.185 4.340 -0.002 0.000 0.238 76 R C 2.281 178.516 176.300 -0.109 0.000 1.134 76 R CA 1.601 57.655 56.100 -0.077 0.000 0.975 76 R CB -0.730 29.533 30.300 -0.061 0.000 0.865 76 R HN 0.591 nan 8.270 nan 0.000 0.447 77 G N 1.059 109.824 108.800 -0.058 0.000 2.453 77 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.215 77 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.215 77 G C 1.522 176.387 174.900 -0.058 0.000 1.201 77 G CA 0.628 45.695 45.100 -0.054 0.000 0.784 77 G HN 0.267 nan 8.290 nan 0.000 0.545 78 I N 0.658 121.204 120.570 -0.040 0.000 2.399 78 I HA -0.142 4.026 4.170 -0.002 0.000 0.254 78 I C 2.386 178.477 176.117 -0.044 0.000 1.146 78 I CA 0.564 61.844 61.300 -0.033 0.000 1.412 78 I CB -0.103 37.886 38.000 -0.019 0.000 1.076 78 I HN 0.117 nan 8.210 nan 0.000 0.432 79 L N 0.351 121.526 121.223 -0.080 0.000 2.551 79 L HA -0.081 4.258 4.340 -0.002 0.000 0.228 79 L C 2.073 178.862 176.870 -0.136 0.000 1.153 79 L CA 0.613 55.386 54.840 -0.112 0.000 0.851 79 L CB -0.371 41.556 42.059 -0.220 0.000 0.959 79 L HN 0.214 nan 8.230 nan 0.000 0.451 80 R N -0.557 119.872 120.500 -0.119 0.000 2.317 80 R HA 0.088 4.427 4.340 -0.002 0.000 0.208 80 R C 0.507 176.782 176.300 -0.043 0.000 0.914 80 R CA -0.204 55.842 56.100 -0.090 0.000 1.060 80 R CB -0.452 29.793 30.300 -0.092 0.000 1.015 80 R HN 0.488 nan 8.270 nan 0.000 0.498 81 N N 0.543 119.224 118.700 -0.031 0.000 2.119 81 N HA -0.137 4.602 4.740 -0.002 0.000 0.211 81 N C 0.917 176.425 175.510 -0.005 0.000 1.334 81 N CA 0.390 53.432 53.050 -0.013 0.000 0.880 81 N CB 0.370 38.855 38.487 -0.004 0.000 1.067 81 N HN 0.128 nan 8.380 nan 0.000 0.436 82 A N 0.356 123.177 122.820 0.001 0.000 2.115 82 A HA 0.028 4.347 4.320 -0.002 0.000 0.211 82 A C 1.580 179.171 177.584 0.011 0.000 1.169 82 A CA 0.601 52.641 52.037 0.005 0.000 0.787 82 A CB 0.136 19.138 19.000 0.003 0.000 0.858 82 A HN 0.592 nan 8.150 nan 0.000 0.474 83 K N 0.086 120.493 120.400 0.012 0.000 2.243 83 K HA 0.254 4.573 4.320 -0.002 0.000 0.201 83 K C 1.282 177.899 176.600 0.028 0.000 1.051 83 K CA 0.821 57.118 56.287 0.018 0.000 0.970 83 K CB -0.243 32.267 32.500 0.016 0.000 0.755 83 K HN 0.414 nan 8.250 nan 0.000 0.465 84 L N 0.115 121.357 121.223 0.031 0.000 2.470 84 L HA 0.177 4.515 4.340 -0.002 0.000 0.219 84 L C 2.262 179.179 176.870 0.079 0.000 1.071 84 L CA 0.148 55.020 54.840 0.053 0.000 0.850 84 L CB -0.057 42.029 42.059 0.045 0.000 1.040 84 L HN 0.058 nan 8.230 nan 0.000 0.475 85 K N 0.876 121.306 120.400 0.049 0.000 2.074 85 K HA -0.177 4.142 4.320 -0.002 0.000 0.209 85 K C -0.625 176.032 176.600 0.094 0.000 1.048 85 K CA 1.632 57.952 56.287 0.055 0.000 0.926 85 K CB -0.698 31.813 32.500 0.018 0.000 0.713 85 K HN 0.194 nan 8.250 nan 0.000 0.444 86 P HA -0.093 nan 4.420 nan 0.000 0.219 86 P C 1.463 178.814 177.300 0.084 0.000 1.150 86 P CA 0.922 64.061 63.100 0.065 0.000 0.814 86 P CB 0.036 31.760 31.700 0.039 0.000 0.787 87 V N -0.980 118.991 119.914 0.095 0.000 2.283 87 V HA -0.235 3.884 4.120 -0.002 0.000 0.243 87 V C 2.467 178.648 176.094 0.144 0.000 1.039 87 V CA 1.567 63.925 62.300 0.096 0.000 1.016 87 V CB -1.677 30.192 31.823 0.076 0.000 0.650 87 V HN -0.027 nan 8.190 nan 0.000 0.449 88 Y N 1.923 122.252 120.300 0.049 0.000 2.165 88 Y HA -0.245 4.303 4.550 -0.003 0.000 0.286 88 Y C 2.202 178.134 175.900 0.054 0.000 1.155 88 Y CA 1.783 59.917 58.100 0.058 0.000 1.164 88 Y CB -0.643 37.844 38.460 0.045 0.000 0.978 88 Y HN 0.335 nan 8.280 nan 0.000 0.513 89 D N -0.946 119.655 120.400 0.336 0.000 2.264 89 D HA -0.116 4.523 4.640 -0.002 0.000 0.208 89 D C 2.360 178.734 176.300 0.125 0.000 0.966 89 D CA 1.338 55.476 54.000 0.231 0.000 0.864 89 D CB -0.327 40.563 40.800 0.151 0.000 0.933 89 D HN 0.501 nan 8.370 nan 0.000 0.499 90 S N -0.639 115.121 115.700 0.100 0.000 2.489 90 S HA 0.020 4.489 4.470 -0.002 0.000 0.228 90 S C 0.990 175.638 174.600 0.080 0.000 0.995 90 S CA -0.110 58.136 58.200 0.076 0.000 0.934 90 S CB -0.137 63.101 63.200 0.064 0.000 0.771 90 S HN 0.079 nan 8.310 nan 0.000 0.522 91 L N 3.064 124.309 121.223 0.037 0.000 2.439 91 L HA 0.356 4.694 4.340 -0.002 0.000 0.261 91 L C 0.642 177.488 176.870 -0.040 0.000 1.153 91 L CA -0.876 53.971 54.840 0.012 0.000 0.808 91 L CB 0.430 42.443 42.059 -0.077 0.000 1.126 91 L HN 0.371 nan 8.230 nan 0.000 0.460 92 D N 1.110 121.486 120.400 -0.040 0.000 2.398 92 D HA 0.089 4.728 4.640 -0.002 0.000 0.247 92 D C 0.790 177.008 176.300 -0.136 0.000 1.227 92 D CA -0.094 53.863 54.000 -0.071 0.000 0.980 92 D CB 1.319 42.069 40.800 -0.083 0.000 1.106 92 D HN 0.571 nan 8.370 nan 0.000 0.493 93 A N 0.693 123.453 122.820 -0.101 0.000 1.908 93 A HA -0.127 4.192 4.320 -0.002 0.000 0.218 93 A C 2.362 179.852 177.584 -0.157 0.000 1.181 93 A CA 1.663 53.646 52.037 -0.089 0.000 0.627 93 A CB -0.895 18.102 19.000 -0.005 0.000 0.818 93 A HN 0.442 nan 8.150 nan 0.000 0.445 94 V N -0.155 119.596 119.914 -0.271 0.000 2.323 94 V HA -0.223 3.896 4.120 -0.002 0.000 0.244 94 V C 2.583 178.357 176.094 -0.534 0.000 1.041 94 V CA 2.082 64.057 62.300 -0.541 0.000 1.025 94 V CB -0.804 30.560 31.823 -0.765 0.000 0.656 94 V HN 0.516 nan 8.190 nan 0.000 0.451 95 R N -0.205 120.048 120.500 -0.412 0.000 2.120 95 R HA -0.095 4.244 4.340 -0.002 0.000 0.234 95 R C 2.502 178.650 176.300 -0.252 0.000 1.123 95 R CA 1.125 57.028 56.100 -0.328 0.000 0.975 95 R CB -0.324 29.859 30.300 -0.194 0.000 0.866 95 R HN 0.471 nan 8.270 nan 0.000 0.446 96 R N 0.362 120.676 120.500 -0.309 0.000 2.096 96 R HA -0.095 4.244 4.340 -0.002 0.000 0.235 96 R C 2.309 178.490 176.300 -0.198 0.000 1.127 96 R CA 1.384 57.223 56.100 -0.435 0.000 0.968 96 R CB -0.308 29.597 30.300 -0.659 0.000 0.861 96 R HN 0.202 nan 8.270 nan 0.000 0.440 97 A N 1.093 123.801 122.820 -0.186 0.000 1.902 97 A HA -0.114 4.205 4.320 -0.002 0.000 0.217 97 A C 2.350 179.821 177.584 -0.188 0.000 1.181 97 A CA 1.637 53.612 52.037 -0.104 0.000 0.623 97 A CB -0.622 18.413 19.000 0.058 0.000 0.818 97 A HN 0.397 nan 8.150 nan 0.000 0.443 98 A N -0.711 121.867 122.820 -0.403 0.000 1.933 98 A HA -0.037 4.282 4.320 -0.002 0.000 0.218 98 A C 2.093 179.487 177.584 -0.317 0.000 1.175 98 A CA 1.740 53.418 52.037 -0.599 0.000 0.628 98 A CB -0.508 17.615 19.000 -1.462 0.000 0.814 98 A HN 0.595 nan 8.150 nan 0.000 0.444 99 L N -0.055 121.141 121.223 -0.045 0.000 2.072 99 L HA -0.024 4.315 4.340 -0.002 0.000 0.205 99 L C 2.191 179.144 176.870 0.137 0.000 1.079 99 L CA 1.486 56.464 54.840 0.229 0.000 0.752 99 L CB -0.477 41.746 42.059 0.274 0.000 0.906 99 L HN 0.436 nan 8.230 nan 0.000 0.436 100 I N -0.299 120.340 120.570 0.114 0.000 2.226 100 I HA -0.315 3.853 4.170 -0.002 0.000 0.245 100 I C 2.368 178.550 176.117 0.109 0.000 1.100 100 I CA 1.377 62.746 61.300 0.116 0.000 1.374 100 I CB -0.583 37.465 38.000 0.080 0.000 1.057 100 I HN 0.434 nan 8.210 nan 0.000 0.413 101 N N 1.406 120.135 118.700 0.047 0.000 2.043 101 N HA -0.205 4.534 4.740 -0.002 0.000 0.193 101 N C 1.971 177.567 175.510 0.143 0.000 1.037 101 N CA 1.808 54.902 53.050 0.072 0.000 0.851 101 N CB -0.151 38.356 38.487 0.035 0.000 1.027 101 N HN 0.261 nan 8.380 nan 0.000 0.422 102 M N -0.002 119.637 119.600 0.065 0.000 2.080 102 M HA -0.160 4.319 4.480 -0.002 0.000 0.260 102 M C 2.182 178.454 176.300 -0.046 0.000 1.068 102 M CA 1.309 56.567 55.300 -0.070 0.000 1.109 102 M CB -0.164 32.287 32.600 -0.248 0.000 1.342 102 M HN -0.024 nan 8.290 nan 0.000 0.405 103 V N -0.425 119.502 119.914 0.021 0.000 2.427 103 V HA -0.261 3.858 4.120 -0.002 0.000 0.248 103 V C 2.039 178.184 176.094 0.085 0.000 1.051 103 V CA 1.673 63.989 62.300 0.026 0.000 1.048 103 V CB -0.779 31.069 31.823 0.041 0.000 0.666 103 V HN 0.381 nan 8.190 nan 0.000 0.456 104 F N 0.776 120.733 119.950 0.012 0.000 2.126 104 F HA -0.261 4.264 4.527 -0.002 0.000 0.299 104 F C 2.605 178.435 175.800 0.049 0.000 1.096 104 F CA 2.426 60.451 58.000 0.042 0.000 1.255 104 F CB -0.147 38.898 39.000 0.074 0.000 0.997 104 F HN 0.133 nan 8.300 nan 0.000 0.479 105 Q N 0.118 120.109 119.800 0.319 0.000 2.123 105 Q HA -0.173 4.166 4.340 -0.002 0.000 0.199 105 Q C 1.912 177.969 176.000 0.094 0.000 0.966 105 Q CA 1.819 57.765 55.803 0.237 0.000 0.845 105 Q CB -0.092 28.818 28.738 0.286 0.000 0.907 105 Q HN 0.640 nan 8.270 nan 0.000 0.439 106 M N -2.236 117.380 119.600 0.026 0.000 2.306 106 M HA 0.378 4.857 4.480 -0.002 0.000 0.292 106 M C 0.491 176.786 176.300 -0.008 0.000 1.018 106 M CA 0.506 55.812 55.300 0.010 0.000 1.007 106 M CB 1.127 33.707 32.600 -0.033 0.000 1.510 106 M HN 0.103 nan 8.290 nan 0.000 0.537 107 G N 2.061 110.842 108.800 -0.033 0.000 2.880 107 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.617 107 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.617 107 G C -0.065 174.824 174.900 -0.019 0.000 1.493 107 G CA 0.266 45.342 45.100 -0.039 0.000 0.916 107 G HN 0.614 nan 8.290 nan 0.000 0.553 108 E N -0.625 119.564 120.200 -0.017 0.000 2.065 108 E HA -0.240 4.108 4.350 -0.002 0.000 0.201 108 E C 2.935 179.541 176.600 0.011 0.000 1.016 108 E CA 2.953 59.350 56.400 -0.004 0.000 0.818 108 E CB -0.213 29.482 29.700 -0.009 0.000 0.749 108 E HN 0.965 nan 8.360 nan 0.000 0.453 109 T N -1.955 112.603 114.554 0.006 0.000 2.737 109 T HA -0.148 4.200 4.350 -0.002 0.000 0.269 109 T C 1.841 176.564 174.700 0.039 0.000 1.040 109 T CA 1.641 63.750 62.100 0.015 0.000 1.142 109 T CB -0.537 68.332 68.868 0.001 0.000 0.861 109 T HN 0.238 nan 8.240 nan 0.000 0.456 110 G N 0.447 109.275 108.800 0.046 0.000 2.411 110 G HA2 0.014 3.973 3.960 -0.002 0.000 0.213 110 G HA3 0.014 3.973 3.960 -0.002 0.000 0.213 110 G C 1.630 176.631 174.900 0.168 0.000 1.166 110 G CA 0.669 45.825 45.100 0.094 0.000 0.802 110 G HN 0.509 nan 8.290 nan 0.000 0.533 111 V N 1.802 121.768 119.914 0.087 0.000 3.078 111 V HA -0.034 4.085 4.120 -0.002 0.000 0.265 111 V C 3.125 179.327 176.094 0.180 0.000 1.122 111 V CA 1.316 63.670 62.300 0.090 0.000 1.141 111 V CB -0.619 31.181 31.823 -0.038 0.000 0.735 111 V HN 0.456 nan 8.190 nan 0.000 0.498 112 A N 1.282 124.176 122.820 0.124 0.000 1.865 112 A HA -0.126 4.193 4.320 -0.002 0.000 0.217 112 A C 2.303 179.932 177.584 0.076 0.000 1.191 112 A CA 1.896 53.982 52.037 0.081 0.000 0.623 112 A CB -1.123 17.904 19.000 0.044 0.000 0.826 112 A HN 0.560 nan 8.150 nan 0.000 0.444 113 G N -2.524 106.308 108.800 0.054 0.000 2.882 113 G HA2 0.126 4.085 3.960 -0.002 0.000 0.206 113 G HA3 0.126 4.085 3.960 -0.002 0.000 0.206 113 G C 0.561 175.364 174.900 -0.162 0.000 1.155 113 G CA 0.148 45.203 45.100 -0.075 0.000 0.800 113 G HN 0.404 nan 8.290 nan 0.000 0.524 114 F N 0.411 120.341 119.950 -0.034 0.000 2.645 114 F HA 0.186 4.711 4.527 -0.003 0.000 0.300 114 F C 2.272 178.046 175.800 -0.042 0.000 1.115 114 F CA -0.124 57.850 58.000 -0.043 0.000 1.355 114 F CB 0.175 39.127 39.000 -0.080 0.000 1.026 114 F HN -0.020 nan 8.300 nan 0.000 0.536 115 T N 0.062 114.660 114.554 0.074 0.000 2.649 115 T HA -0.268 4.080 4.350 -0.002 0.000 0.268 115 T C 1.932 176.645 174.700 0.022 0.000 1.036 115 T CA 1.975 64.097 62.100 0.036 0.000 1.157 115 T CB -0.174 68.697 68.868 0.006 0.000 0.861 115 T HN 0.253 nan 8.240 nan 0.000 0.445 116 N N 0.652 119.358 118.700 0.010 0.000 2.142 116 N HA -0.004 4.735 4.740 -0.002 0.000 0.186 116 N C 2.201 177.717 175.510 0.011 0.000 1.023 116 N CA 0.993 54.043 53.050 -0.001 0.000 0.852 116 N CB -0.509 37.968 38.487 -0.016 0.000 0.998 116 N HN 0.285 nan 8.380 nan 0.000 0.424 117 S N 0.997 116.729 115.700 0.053 0.000 2.383 117 S HA 0.069 4.538 4.470 -0.002 0.000 0.227 117 S C 2.095 176.684 174.600 -0.018 0.000 1.026 117 S CA 0.490 58.719 58.200 0.049 0.000 0.981 117 S CB -0.171 63.128 63.200 0.166 0.000 0.818 117 S HN 0.236 nan 8.310 nan 0.000 0.472 118 L N 1.137 122.361 121.223 0.002 0.000 2.046 118 L HA -0.118 4.221 4.340 -0.002 0.000 0.208 118 L C 2.713 179.562 176.870 -0.035 0.000 1.077 118 L CA 1.403 56.225 54.840 -0.029 0.000 0.747 118 L CB -0.486 41.577 42.059 0.008 0.000 0.896 118 L HN 0.265 nan 8.230 nan 0.000 0.432 119 R N 0.423 120.908 120.500 -0.025 0.000 2.091 119 R HA -0.184 4.155 4.340 -0.002 0.000 0.238 119 R C 2.329 178.588 176.300 -0.067 0.000 1.136 119 R CA 1.635 57.712 56.100 -0.037 0.000 0.959 119 R CB -0.170 30.113 30.300 -0.028 0.000 0.856 119 R HN 0.271 nan 8.270 nan 0.000 0.437 120 M N 0.285 119.843 119.600 -0.070 0.000 2.175 120 M HA -0.146 4.332 4.480 -0.002 0.000 0.264 120 M C 2.171 178.378 176.300 -0.154 0.000 1.063 120 M CA 1.452 56.690 55.300 -0.104 0.000 1.119 120 M CB -0.125 32.431 32.600 -0.074 0.000 1.377 120 M HN 0.208 nan 8.290 nan 0.000 0.415 121 L N -0.436 120.722 121.223 -0.108 0.000 2.056 121 L HA -0.201 4.138 4.340 -0.002 0.000 0.207 121 L C 2.598 179.404 176.870 -0.106 0.000 1.078 121 L CA 1.255 56.058 54.840 -0.061 0.000 0.749 121 L CB -0.636 41.396 42.059 -0.044 0.000 0.901 121 L HN 0.349 nan 8.230 nan 0.000 0.433 122 Q N 0.068 119.824 119.800 -0.075 0.000 2.197 122 Q HA -0.258 4.081 4.340 -0.002 0.000 0.207 122 Q C 1.893 177.812 176.000 -0.135 0.000 0.984 122 Q CA 1.560 57.325 55.803 -0.062 0.000 0.869 122 Q CB 0.088 28.803 28.738 -0.039 0.000 0.906 122 Q HN 0.538 nan 8.270 nan 0.000 0.426 123 Q N -0.273 119.411 119.800 -0.194 0.000 2.403 123 Q HA 0.025 4.364 4.340 -0.002 0.000 0.203 123 Q C -0.504 175.248 176.000 -0.414 0.000 0.932 123 Q CA 0.173 55.835 55.803 -0.236 0.000 0.945 123 Q CB 0.460 29.084 28.738 -0.189 0.000 1.045 123 Q HN 0.218 nan 8.270 nan 0.000 0.511 124 K N 0.378 120.344 120.400 -0.723 0.000 3.129 124 K HA -0.197 4.122 4.320 -0.002 0.000 0.273 124 K C -0.659 175.097 176.600 -1.407 0.000 1.123 124 K CA 0.607 55.994 56.287 -1.501 0.000 0.800 124 K CB -1.439 30.511 32.500 -0.917 0.000 1.238 124 K HN 0.276 nan 8.250 nan 0.000 0.492 125 R N 0.307 120.301 120.500 -0.844 0.000 3.436 125 R HA 0.123 4.462 4.340 -0.002 0.000 0.247 125 R C 0.711 176.872 176.300 -0.232 0.000 1.434 125 R CA -0.392 55.440 56.100 -0.447 0.000 1.543 125 R CB -0.191 29.966 30.300 -0.238 0.000 1.289 125 R HN 0.284 nan 8.270 nan 0.000 0.664 126 W N 0.704 121.999 121.300 -0.008 0.000 2.333 126 W HA -0.180 4.479 4.660 -0.001 0.000 0.316 126 W C 1.163 177.688 176.519 0.011 0.000 1.215 126 W CA 0.486 57.834 57.345 0.004 0.000 1.278 126 W CB -0.074 29.398 29.460 0.020 0.000 1.154 126 W HN 0.346 nan 8.180 nan 0.000 0.486 127 D N 0.208 120.747 120.400 0.231 0.000 2.144 127 D HA -0.152 4.487 4.640 -0.002 0.000 0.200 127 D C 1.833 178.183 176.300 0.082 0.000 0.978 127 D CA 1.550 55.630 54.000 0.134 0.000 0.833 127 D CB -0.482 40.375 40.800 0.096 0.000 0.961 127 D HN 0.326 nan 8.370 nan 0.000 0.470 128 E N 0.659 120.888 120.200 0.049 0.000 2.072 128 E HA -0.069 4.280 4.350 -0.002 0.000 0.191 128 E C 2.137 178.755 176.600 0.029 0.000 0.985 128 E CA 0.934 57.344 56.400 0.018 0.000 0.801 128 E CB -0.113 29.576 29.700 -0.018 0.000 0.750 128 E HN 0.206 nan 8.360 nan 0.000 0.452 129 A N 1.927 124.774 122.820 0.045 0.000 1.883 129 A HA -0.147 4.172 4.320 -0.002 0.000 0.217 129 A C 2.477 180.111 177.584 0.083 0.000 1.186 129 A CA 1.799 53.865 52.037 0.049 0.000 0.624 129 A CB -0.781 18.254 19.000 0.058 0.000 0.822 129 A HN 0.292 nan 8.150 nan 0.000 0.444 130 A N -0.714 122.179 122.820 0.121 0.000 1.940 130 A HA -0.031 4.288 4.320 -0.002 0.000 0.219 130 A C 2.247 179.870 177.584 0.065 0.000 1.176 130 A CA 1.892 54.007 52.037 0.129 0.000 0.631 130 A CB -0.891 18.189 19.000 0.133 0.000 0.814 130 A HN 0.400 nan 8.150 nan 0.000 0.446 131 V N 0.905 120.841 119.914 0.037 0.000 2.358 131 V HA -0.236 3.883 4.120 -0.002 0.000 0.246 131 V C 2.502 178.591 176.094 -0.008 0.000 1.047 131 V CA 2.058 64.353 62.300 -0.008 0.000 1.035 131 V CB -0.853 30.966 31.823 -0.005 0.000 0.658 131 V HN 0.750 nan 8.190 nan 0.000 0.452 132 N N 0.276 118.991 118.700 0.026 0.000 2.120 132 N HA -0.133 4.606 4.740 -0.002 0.000 0.188 132 N C 1.913 177.486 175.510 0.106 0.000 1.024 132 N CA 1.373 54.447 53.050 0.040 0.000 0.852 132 N CB -0.090 38.417 38.487 0.034 0.000 1.003 132 N HN 0.418 nan 8.380 nan 0.000 0.424 133 L N 0.786 122.113 121.223 0.173 0.000 2.127 133 L HA -0.144 4.195 4.340 -0.002 0.000 0.211 133 L C 2.428 179.521 176.870 0.371 0.000 1.089 133 L CA 1.169 56.238 54.840 0.381 0.000 0.757 133 L CB -0.368 41.925 42.059 0.390 0.000 0.899 133 L HN 0.205 nan 8.230 nan 0.000 0.434 134 A N -0.558 122.279 122.820 0.029 0.000 2.119 134 A HA -0.078 4.241 4.320 -0.002 0.000 0.216 134 A C 1.267 178.704 177.584 -0.245 0.000 1.152 134 A CA 0.556 52.352 52.037 -0.401 0.000 0.708 134 A CB -0.172 18.351 19.000 -0.795 0.000 0.805 134 A HN 0.253 nan 8.150 nan 0.000 0.460 135 K N 1.912 122.287 120.400 -0.041 0.000 2.307 135 K HA 0.248 4.567 4.320 -0.002 0.000 0.240 135 K C -0.635 176.002 176.600 0.061 0.000 1.214 135 K CA 0.252 56.539 56.287 0.000 0.000 1.149 135 K CB -0.215 32.275 32.500 -0.018 0.000 1.668 135 K HN 0.501 nan 8.250 nan 0.000 0.314 136 S N -1.037 114.759 115.700 0.159 0.000 2.565 136 S HA 0.265 4.733 4.470 -0.002 0.000 0.269 136 S C 0.488 175.254 174.600 0.277 0.000 1.153 136 S CA -1.168 57.153 58.200 0.201 0.000 0.835 136 S CB 1.940 65.397 63.200 0.429 0.000 1.122 136 S HN 0.488 nan 8.310 nan 0.000 0.462 137 R N -0.133 120.502 120.500 0.226 0.000 2.081 137 R HA -0.120 4.219 4.340 -0.002 0.000 0.235 137 R C 1.873 178.372 176.300 0.332 0.000 1.131 137 R CA 2.071 58.306 56.100 0.224 0.000 0.960 137 R CB -0.494 29.911 30.300 0.175 0.000 0.856 137 R HN 0.793 nan 8.270 nan 0.000 0.436 138 W N 0.711 122.156 121.300 0.242 0.000 2.304 138 W HA -0.329 4.330 4.660 -0.001 0.000 0.315 138 W C 1.854 178.514 176.519 0.236 0.000 1.233 138 W CA 2.064 59.568 57.345 0.263 0.000 1.261 138 W CB -0.947 28.759 29.460 0.410 0.000 1.150 138 W HN 0.227 nan 8.180 nan 0.000 0.494 139 Y N 1.347 121.706 120.300 0.098 0.000 2.163 139 Y HA -0.191 4.358 4.550 -0.002 0.000 0.288 139 Y C 2.220 178.054 175.900 -0.109 0.000 1.136 139 Y CA 2.695 60.670 58.100 -0.208 0.000 1.147 139 Y CB -0.975 37.450 38.460 -0.059 0.000 0.987 139 Y HN 0.000 nan 8.280 nan 0.000 0.509 140 N N -0.537 118.235 118.700 0.120 0.000 2.223 140 N HA -0.180 4.559 4.740 -0.002 0.000 0.185 140 N C 1.684 177.167 175.510 -0.045 0.000 1.016 140 N CA 1.401 54.468 53.050 0.027 0.000 0.863 140 N CB -0.069 38.484 38.487 0.111 0.000 0.983 140 N HN 0.370 nan 8.380 nan 0.000 0.429 141 Q N -0.445 119.355 119.800 -0.000 0.000 2.096 141 Q HA 0.042 4.380 4.340 -0.002 0.000 0.197 141 Q C 0.494 176.457 176.000 -0.061 0.000 0.964 141 Q CA 1.157 56.958 55.803 -0.003 0.000 0.838 141 Q CB -0.088 28.692 28.738 0.070 0.000 0.906 141 Q HN 0.437 nan 8.270 nan 0.000 0.444 142 T N -1.605 112.877 114.554 -0.120 0.000 3.410 142 T HA 0.308 4.657 4.350 -0.002 0.000 0.328 142 T C -2.376 172.117 174.700 -0.345 0.000 1.567 142 T CA -1.591 60.413 62.100 -0.161 0.000 1.626 142 T CB 1.354 70.189 68.868 -0.055 0.000 0.939 142 T HN -0.101 nan 8.240 nan 0.000 0.656 143 P HA -0.063 nan 4.420 nan 0.000 0.217 143 P C 1.282 178.312 177.300 -0.450 0.000 1.150 143 P CA 1.005 63.728 63.100 -0.628 0.000 0.832 143 P CB 0.212 31.566 31.700 -0.577 0.000 0.787 144 N N -0.219 118.314 118.700 -0.278 0.000 2.142 144 N HA -0.115 4.624 4.740 -0.002 0.000 0.186 144 N C 1.993 177.392 175.510 -0.184 0.000 1.023 144 N CA 0.843 53.772 53.050 -0.202 0.000 0.852 144 N CB -0.619 37.783 38.487 -0.141 0.000 0.998 144 N HN 0.170 nan 8.380 nan 0.000 0.424 145 R N 1.004 121.409 120.500 -0.158 0.000 2.073 145 R HA -0.009 4.330 4.340 -0.002 0.000 0.234 145 R C 2.123 178.338 176.300 -0.141 0.000 1.134 145 R CA 1.358 57.409 56.100 -0.083 0.000 0.952 145 R CB -0.240 30.073 30.300 0.022 0.000 0.850 145 R HN 0.155 nan 8.270 nan 0.000 0.433 146 A N 1.360 123.936 122.820 -0.406 0.000 1.917 146 A HA -0.242 4.076 4.320 -0.002 0.000 0.219 146 A C 2.004 179.425 177.584 -0.271 0.000 1.182 146 A CA 1.934 53.518 52.037 -0.756 0.000 0.633 146 A CB -0.425 17.767 19.000 -1.348 0.000 0.819 146 A HN 0.378 nan 8.150 nan 0.000 0.448 147 K N -0.793 119.505 120.400 -0.170 0.000 2.063 147 K HA -0.140 4.179 4.320 -0.002 0.000 0.208 147 K C 2.344 178.927 176.600 -0.028 0.000 1.048 147 K CA 1.544 57.816 56.287 -0.025 0.000 0.928 147 K CB -0.213 32.258 32.500 -0.048 0.000 0.713 147 K HN 0.412 nan 8.250 nan 0.000 0.442 148 R N 0.489 120.931 120.500 -0.097 0.000 2.083 148 R HA -0.121 4.218 4.340 -0.002 0.000 0.237 148 R C 2.334 178.659 176.300 0.042 0.000 1.137 148 R CA 1.447 57.452 56.100 -0.158 0.000 0.951 148 R CB -0.511 29.525 30.300 -0.440 0.000 0.851 148 R HN 0.026 nan 8.270 nan 0.000 0.434 149 V N 1.397 121.392 119.914 0.134 0.000 2.295 149 V HA -0.239 3.880 4.120 -0.002 0.000 0.246 149 V C 2.281 178.477 176.094 0.169 0.000 1.049 149 V CA 1.718 64.130 62.300 0.185 0.000 1.024 149 V CB -0.393 31.659 31.823 0.382 0.000 0.648 149 V HN 0.296 nan 8.190 nan 0.000 0.447 150 I N 0.011 120.744 120.570 0.272 0.000 2.286 150 I HA -0.233 3.936 4.170 -0.002 0.000 0.248 150 I C 2.509 178.741 176.117 0.192 0.000 1.115 150 I CA 1.783 63.279 61.300 0.326 0.000 1.392 150 I CB -0.632 37.524 38.000 0.261 0.000 1.065 150 I HN 0.325 nan 8.210 nan 0.000 0.418 151 T N 0.062 114.672 114.554 0.094 0.000 2.788 151 T HA -0.142 4.207 4.350 -0.002 0.000 0.268 151 T C 1.879 176.571 174.700 -0.014 0.000 1.044 151 T CA 1.873 63.996 62.100 0.038 0.000 1.139 151 T CB -0.276 68.595 68.868 0.005 0.000 0.867 151 T HN 0.385 nan 8.240 nan 0.000 0.454 152 T N 1.655 116.181 114.554 -0.047 0.000 2.746 152 T HA -0.025 4.323 4.350 -0.002 0.000 0.267 152 T C 1.533 176.079 174.700 -0.258 0.000 1.039 152 T CA 0.967 62.944 62.100 -0.204 0.000 1.142 152 T CB -0.442 68.272 68.868 -0.257 0.000 0.866 152 T HN 0.264 nan 8.240 nan 0.000 0.444 153 F N 1.248 121.120 119.950 -0.129 0.000 2.234 153 F HA 0.130 4.657 4.527 -0.001 0.000 0.299 153 F C 2.547 178.181 175.800 -0.278 0.000 1.087 153 F CA 0.433 58.317 58.000 -0.194 0.000 1.340 153 F CB -0.408 38.590 39.000 -0.003 0.000 1.031 153 F HN -0.019 nan 8.300 nan 0.000 0.500 154 R N -0.136 120.409 120.500 0.074 0.000 2.075 154 R HA -0.130 4.209 4.340 -0.002 0.000 0.232 154 R C 2.231 178.439 176.300 -0.153 0.000 1.126 154 R CA 2.006 58.127 56.100 0.034 0.000 0.963 154 R CB -0.364 29.992 30.300 0.094 0.000 0.858 154 R HN 0.403 nan 8.270 nan 0.000 0.435 155 T N -4.215 110.232 114.554 -0.179 0.000 3.044 155 T HA 0.144 4.493 4.350 -0.002 0.000 0.255 155 T C 1.352 175.859 174.700 -0.322 0.000 1.073 155 T CA 0.640 62.619 62.100 -0.203 0.000 1.125 155 T CB 0.417 69.213 68.868 -0.120 0.000 0.908 155 T HN 0.382 nan 8.240 nan 0.000 0.480 156 G N 1.857 110.403 108.800 -0.423 0.000 2.179 156 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.257 156 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.257 156 G C 0.255 174.916 174.900 -0.399 0.000 1.010 156 G CA 0.896 45.720 45.100 -0.459 0.000 0.736 156 G HN 1.237 nan 8.290 nan 0.000 0.513 157 T N -4.729 109.613 114.554 -0.352 0.000 2.883 157 T HA 0.586 4.935 4.350 -0.002 0.000 0.284 157 T C 0.427 174.915 174.700 -0.354 0.000 1.041 157 T CA -0.492 61.422 62.100 -0.311 0.000 1.007 157 T CB 1.295 70.090 68.868 -0.122 0.000 1.220 157 T HN 0.282 nan 8.240 nan 0.000 0.552 158 W N 0.351 121.646 121.300 -0.009 0.000 3.400 158 W HA 0.247 4.906 4.660 -0.001 0.000 0.347 158 W C 0.864 177.437 176.519 0.089 0.000 1.218 158 W CA -0.570 56.803 57.345 0.048 0.000 1.837 158 W CB -0.022 29.449 29.460 0.019 0.000 1.067 158 W HN 0.720 nan 8.180 nan 0.000 0.701 159 D N 0.879 121.381 120.400 0.170 0.000 2.158 159 D HA -0.232 4.407 4.640 -0.002 0.000 0.197 159 D C 2.214 178.571 176.300 0.095 0.000 0.995 159 D CA 1.789 55.859 54.000 0.118 0.000 0.846 159 D CB -0.608 40.220 40.800 0.047 0.000 0.941 159 D HN 0.212 nan 8.370 nan 0.000 0.456 160 A N -0.486 122.379 122.820 0.076 0.000 2.067 160 A HA -0.144 4.175 4.320 -0.002 0.000 0.219 160 A C 1.439 178.899 177.584 -0.206 0.000 1.158 160 A CA 0.832 52.815 52.037 -0.090 0.000 0.661 160 A CB -0.591 18.310 19.000 -0.164 0.000 0.801 160 A HN 0.285 nan 8.150 nan 0.000 0.452 161 Y N -0.486 119.875 120.300 0.101 0.000 2.449 161 Y HA 0.245 4.793 4.550 -0.002 0.000 0.254 161 Y C 0.951 176.881 175.900 0.050 0.000 1.140 161 Y CA 0.140 58.293 58.100 0.088 0.000 1.272 161 Y CB 0.282 38.828 38.460 0.144 0.000 1.114 161 Y HN 0.143 nan 8.280 nan 0.000 0.525 162 K N 0.000 120.498 120.400 0.163 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 162 K CA 0.000 56.346 56.287 0.099 0.000 0.838 162 K CB 0.000 32.563 32.500 0.105 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543