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 253l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKA TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YKNL 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 0.000 175.737 176.300 -0.938 0.000 1.140 1 M CA 0.000 54.738 55.300 -0.936 0.000 0.988 1 M CB 0.000 31.676 32.600 -1.540 0.000 1.302 2 N N 1.959 120.206 118.700 -0.755 0.000 2.972 2 N HA 0.509 5.248 4.740 -0.001 0.000 0.262 2 N C -0.093 175.244 175.510 -0.288 0.000 1.478 2 N CA -0.740 52.086 53.050 -0.374 0.000 0.841 2 N CB 0.335 38.776 38.487 -0.076 0.000 1.512 2 N HN 0.618 nan 8.380 nan 0.000 0.548 3 I N -0.488 120.040 120.570 -0.071 0.000 2.335 3 I HA 0.021 4.191 4.170 -0.001 0.000 0.251 3 I C 0.999 176.967 176.117 -0.248 0.000 1.129 3 I CA 1.375 62.584 61.300 -0.151 0.000 1.402 3 I CB -0.502 37.373 38.000 -0.208 0.000 1.069 3 I HN 0.601 nan 8.210 nan 0.000 0.424 4 F N 0.848 120.722 119.950 -0.126 0.000 2.163 4 F HA -0.109 4.418 4.527 -0.001 0.000 0.297 4 F C 2.499 178.340 175.800 0.069 0.000 1.094 4 F CA 1.619 59.593 58.000 -0.044 0.000 1.290 4 F CB -0.646 38.306 39.000 -0.080 0.000 1.017 4 F HN 0.082 nan 8.300 nan 0.000 0.483 5 E N -0.128 120.137 120.200 0.109 0.000 2.106 5 E HA -0.247 4.102 4.350 -0.001 0.000 0.192 5 E C 2.204 178.756 176.600 -0.080 0.000 0.984 5 E CA 1.204 57.599 56.400 -0.008 0.000 0.806 5 E CB -0.246 29.369 29.700 -0.140 0.000 0.750 5 E HN 0.413 nan 8.360 nan 0.000 0.458 6 M N 0.625 120.103 119.600 -0.202 0.000 2.067 6 M HA -0.185 4.294 4.480 -0.001 0.000 0.260 6 M C 2.107 178.339 176.300 -0.114 0.000 1.069 6 M CA 1.551 56.668 55.300 -0.305 0.000 1.117 6 M CB 0.001 32.391 32.600 -0.350 0.000 1.334 6 M HN 0.115 nan 8.290 nan 0.000 0.407 7 L N -0.309 120.866 121.223 -0.079 0.000 2.201 7 L HA -0.164 4.175 4.340 -0.001 0.000 0.212 7 L C 2.545 179.381 176.870 -0.056 0.000 1.105 7 L CA 0.840 55.632 54.840 -0.079 0.000 0.775 7 L CB -0.506 41.428 42.059 -0.208 0.000 0.913 7 L HN 0.340 nan 8.230 nan 0.000 0.440 8 R N 0.742 121.246 120.500 0.007 0.000 2.115 8 R HA -0.122 4.218 4.340 -0.001 0.000 0.230 8 R C 2.017 178.292 176.300 -0.041 0.000 1.111 8 R CA 1.482 57.524 56.100 -0.096 0.000 0.976 8 R CB -0.370 29.921 30.300 -0.014 0.000 0.870 8 R HN 0.259 nan 8.270 nan 0.000 0.445 9 I N 0.476 121.062 120.570 0.028 0.000 2.252 9 I HA -0.228 3.942 4.170 -0.001 0.000 0.245 9 I C 1.427 177.594 176.117 0.084 0.000 1.102 9 I CA 1.447 62.792 61.300 0.076 0.000 1.385 9 I CB -0.236 37.868 38.000 0.174 0.000 1.064 9 I HN 0.204 nan 8.210 nan 0.000 0.414 10 D N 0.408 120.880 120.400 0.121 0.000 2.144 10 D HA -0.139 4.500 4.640 -0.001 0.000 0.200 10 D C 2.097 178.446 176.300 0.082 0.000 0.978 10 D CA 1.115 55.190 54.000 0.124 0.000 0.833 10 D CB -0.049 40.859 40.800 0.180 0.000 0.961 10 D HN 0.331 nan 8.370 nan 0.000 0.470 11 E N -0.016 120.210 120.200 0.044 0.000 2.276 11 E HA 0.212 4.561 4.350 -0.001 0.000 0.193 11 E C 1.400 178.010 176.600 0.017 0.000 0.983 11 E CA 0.560 57.000 56.400 0.066 0.000 0.861 11 E CB 0.554 30.294 29.700 0.066 0.000 0.817 11 E HN 0.204 nan 8.360 nan 0.000 0.485 12 G N 1.451 110.228 108.800 -0.039 0.000 2.741 12 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.222 12 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.222 12 G C -1.002 173.840 174.900 -0.098 0.000 1.364 12 G CA -0.155 44.904 45.100 -0.070 0.000 0.866 12 G HN 0.185 nan 8.290 nan 0.000 0.555 13 L N 0.173 121.335 121.223 -0.102 0.000 2.441 13 L HA 0.839 5.178 4.340 -0.001 0.000 0.270 13 L C -0.076 176.737 176.870 -0.095 0.000 0.973 13 L CA -0.651 54.137 54.840 -0.087 0.000 0.842 13 L CB 1.515 43.528 42.059 -0.076 0.000 1.239 13 L HN 0.743 nan 8.230 nan 0.000 0.406 14 R N 5.911 126.370 120.500 -0.068 0.000 2.502 14 R HA 0.442 4.781 4.340 -0.001 0.000 0.300 14 R C 0.008 176.344 176.300 0.059 0.000 0.984 14 R CA -0.671 55.385 56.100 -0.074 0.000 0.882 14 R CB 1.858 31.968 30.300 -0.316 0.000 1.180 14 R HN 0.744 nan 8.270 nan 0.000 0.444 15 L N 1.065 122.312 121.223 0.040 0.000 2.558 15 L HA 0.121 4.460 4.340 -0.001 0.000 0.225 15 L C 0.093 177.013 176.870 0.083 0.000 1.128 15 L CA 0.761 55.636 54.840 0.058 0.000 0.868 15 L CB -0.207 41.870 42.059 0.030 0.000 1.006 15 L HN 0.231 nan 8.230 nan 0.000 0.454 16 K N 0.094 120.562 120.400 0.115 0.000 2.281 16 K HA 0.497 4.816 4.320 -0.001 0.000 0.242 16 K C -0.228 176.513 176.600 0.234 0.000 0.971 16 K CA -0.789 55.579 56.287 0.134 0.000 0.834 16 K CB 1.800 34.375 32.500 0.125 0.000 1.181 16 K HN -0.163 nan 8.250 nan 0.000 0.435 17 I N 3.131 123.810 120.570 0.182 0.000 2.872 17 I HA -0.041 4.128 4.170 -0.001 0.000 0.291 17 I C -0.080 176.227 176.117 0.316 0.000 1.216 17 I CA 0.431 61.849 61.300 0.197 0.000 1.424 17 I CB -0.111 37.942 38.000 0.088 0.000 1.351 17 I HN 0.593 nan 8.210 nan 0.000 0.592 18 Y N 3.425 123.846 120.300 0.202 0.000 2.670 18 Y HA 0.529 5.078 4.550 -0.001 0.000 0.334 18 Y C -1.409 174.578 175.900 0.145 0.000 1.185 18 Y CA -1.603 56.592 58.100 0.159 0.000 1.053 18 Y CB 0.906 39.419 38.460 0.088 0.000 1.298 18 Y HN 0.283 nan 8.280 nan 0.000 0.459 19 K N 2.124 122.554 120.400 0.051 0.000 2.234 19 K HA 0.728 5.048 4.320 -0.001 0.000 0.277 19 K C -0.155 176.423 176.600 -0.037 0.000 1.038 19 K CA -0.473 55.715 56.287 -0.164 0.000 0.888 19 K CB 1.795 34.169 32.500 -0.208 0.000 1.091 19 K HN 0.880 nan 8.250 nan 0.000 0.467 20 A N 1.435 124.155 122.820 -0.167 0.000 2.251 20 A HA 0.056 4.375 4.320 -0.001 0.000 0.278 20 A C 1.549 179.117 177.584 -0.028 0.000 1.206 20 A CA 0.186 52.228 52.037 0.008 0.000 0.822 20 A CB 0.046 19.033 19.000 -0.022 0.000 1.187 20 A HN 0.816 nan 8.150 nan 0.000 0.504 21 T N -1.348 113.210 114.554 0.006 0.000 2.977 21 T HA -0.093 4.256 4.350 -0.001 0.000 0.271 21 T C 0.868 175.485 174.700 -0.138 0.000 1.105 21 T CA 2.051 64.126 62.100 -0.041 0.000 1.116 21 T CB -0.451 68.417 68.868 0.000 0.000 0.878 21 T HN 0.640 nan 8.240 nan 0.000 0.509 22 E N 0.069 120.107 120.200 -0.269 0.000 2.474 22 E HA 0.269 4.618 4.350 -0.001 0.000 0.195 22 E C 1.476 177.636 176.600 -0.733 0.000 1.039 22 E CA 0.326 56.433 56.400 -0.488 0.000 0.881 22 E CB 0.141 29.527 29.700 -0.523 0.000 0.970 22 E HN 0.658 nan 8.360 nan 0.000 0.486 23 G N 1.396 109.889 108.800 -0.511 0.000 2.141 23 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.242 23 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.242 23 G C -0.231 174.421 174.900 -0.413 0.000 0.982 23 G CA -0.041 44.817 45.100 -0.402 0.000 0.662 23 G HN 0.156 nan 8.290 nan 0.000 0.527 24 Y N -0.278 119.883 120.300 -0.231 0.000 2.320 24 Y HA 0.629 5.178 4.550 -0.002 0.000 0.324 24 Y C 0.797 176.511 175.900 -0.310 0.000 1.190 24 Y CA -2.149 55.798 58.100 -0.255 0.000 1.215 24 Y CB 0.323 38.708 38.460 -0.125 0.000 1.221 24 Y HN 0.151 nan 8.280 nan 0.000 0.486 25 Y N 1.318 121.667 120.300 0.081 0.000 2.544 25 Y HA 0.275 4.824 4.550 -0.002 0.000 0.330 25 Y C 0.671 176.489 175.900 -0.138 0.000 1.136 25 Y CA 0.241 58.304 58.100 -0.062 0.000 1.417 25 Y CB 0.244 38.692 38.460 -0.020 0.000 1.229 25 Y HN 0.530 nan 8.280 nan 0.000 0.532 26 T N 4.394 118.851 114.554 -0.162 0.000 2.841 26 T HA 0.733 5.082 4.350 -0.001 0.000 0.296 26 T C -1.177 173.394 174.700 -0.216 0.000 1.166 26 T CA -0.739 61.200 62.100 -0.268 0.000 1.007 26 T CB 2.149 70.677 68.868 -0.567 0.000 1.253 26 T HN 0.549 nan 8.240 nan 0.000 0.511 27 I N -1.005 119.616 120.570 0.085 0.000 3.176 27 I HA 0.539 4.708 4.170 -0.001 0.000 0.311 27 I C 0.537 176.860 176.117 0.343 0.000 1.373 27 I CA 0.304 61.784 61.300 0.300 0.000 0.938 27 I CB 1.422 39.542 38.000 0.200 0.000 1.322 27 I HN 0.931 nan 8.210 nan 0.000 0.499 28 G N 3.426 112.391 108.800 0.274 0.000 2.583 28 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.292 28 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.292 28 G C -0.150 174.835 174.900 0.142 0.000 1.203 28 G CA 0.413 45.615 45.100 0.169 0.000 0.987 28 G HN 0.753 nan 8.290 nan 0.000 0.554 29 I N 2.637 123.254 120.570 0.079 0.000 2.318 29 I HA 0.471 4.641 4.170 -0.001 0.000 0.285 29 I C 1.416 177.649 176.117 0.194 0.000 1.127 29 I CA 0.780 62.041 61.300 -0.064 0.000 1.243 29 I CB 0.232 37.850 38.000 -0.637 0.000 1.498 29 I HN 1.755 nan 8.210 nan 0.000 0.535 30 G N 3.066 112.043 108.800 0.295 0.000 2.179 30 G HA2 -0.351 3.608 3.960 -0.001 0.000 0.257 30 G HA3 -0.351 3.608 3.960 -0.001 0.000 0.257 30 G C 0.212 175.275 174.900 0.272 0.000 1.010 30 G CA 0.101 45.425 45.100 0.374 0.000 0.736 30 G HN 0.760 nan 8.290 nan 0.000 0.513 31 H N -0.243 118.936 119.070 0.181 0.000 3.004 31 H HA 0.511 5.066 4.556 -0.001 0.000 0.267 31 H C 0.722 176.068 175.328 0.030 0.000 1.165 31 H CA -0.807 55.294 56.048 0.088 0.000 1.450 31 H CB 0.318 30.150 29.762 0.117 0.000 1.488 31 H HN 0.356 nan 8.280 nan 0.000 0.478 32 L N 5.603 126.571 121.223 -0.426 0.000 2.455 32 L HA 0.049 4.389 4.340 -0.001 0.000 0.272 32 L C -0.161 176.542 176.870 -0.277 0.000 1.174 32 L CA 0.514 55.194 54.840 -0.267 0.000 0.869 32 L CB 0.236 42.164 42.059 -0.219 0.000 1.130 32 L HN 0.863 nan 8.230 nan 0.000 0.474 33 L N 2.967 124.157 121.223 -0.056 0.000 2.189 33 L HA 0.241 4.580 4.340 -0.001 0.000 0.199 33 L C 0.830 177.693 176.870 -0.012 0.000 1.074 33 L CA 0.738 55.593 54.840 0.025 0.000 0.783 33 L CB -0.032 42.082 42.059 0.091 0.000 0.955 33 L HN 0.780 nan 8.230 nan 0.000 0.460 34 T N -2.082 112.473 114.554 0.002 0.000 2.885 34 T HA 0.240 4.589 4.350 -0.001 0.000 0.322 34 T C -0.224 174.409 174.700 -0.111 0.000 1.387 34 T CA -0.606 61.471 62.100 -0.038 0.000 1.041 34 T CB 1.841 70.721 68.868 0.020 0.000 1.287 34 T HN -0.061 nan 8.240 nan 0.000 0.491 35 K N 0.891 121.129 120.400 -0.269 0.000 2.323 35 K HA 0.226 4.545 4.320 -0.001 0.000 0.197 35 K C 0.908 177.413 176.600 -0.159 0.000 1.043 35 K CA 0.059 55.990 56.287 -0.593 0.000 0.997 35 K CB 0.244 32.294 32.500 -0.749 0.000 0.807 35 K HN 0.453 nan 8.250 nan 0.000 0.497 36 S N 1.988 117.670 115.700 -0.030 0.000 2.546 36 S HA 0.045 4.514 4.470 -0.001 0.000 0.290 36 S C -1.729 172.985 174.600 0.189 0.000 1.290 36 S CA -1.337 56.902 58.200 0.064 0.000 1.069 36 S CB 0.569 63.793 63.200 0.040 0.000 0.846 36 S HN -0.008 nan 8.310 nan 0.000 0.495 37 P HA 0.014 nan 4.420 nan 0.000 0.231 37 P C 0.176 177.655 177.300 0.299 0.000 1.158 37 P CA 0.393 63.619 63.100 0.209 0.000 0.763 37 P CB -0.052 31.721 31.700 0.122 0.000 0.805 38 S N -0.077 115.742 115.700 0.199 0.000 2.499 38 S HA 0.218 4.687 4.470 -0.001 0.000 0.279 38 S C 1.005 175.566 174.600 -0.064 0.000 1.219 38 S CA -0.729 57.528 58.200 0.095 0.000 1.062 38 S CB 0.304 63.524 63.200 0.033 0.000 0.978 38 S HN -0.147 nan 8.310 nan 0.000 0.489 39 L N 5.913 127.042 121.223 -0.156 0.000 2.141 39 L HA 0.036 4.375 4.340 -0.001 0.000 0.209 39 L C 1.866 178.570 176.870 -0.278 0.000 1.094 39 L CA 1.730 56.309 54.840 -0.433 0.000 0.763 39 L CB -0.728 41.179 42.059 -0.255 0.000 0.908 39 L HN 0.697 nan 8.230 nan 0.000 0.437 40 N N 0.159 118.777 118.700 -0.137 0.000 2.142 40 N HA -0.141 4.598 4.740 -0.001 0.000 0.186 40 N C 1.848 177.304 175.510 -0.089 0.000 1.023 40 N CA 1.462 54.457 53.050 -0.092 0.000 0.852 40 N CB -0.326 38.132 38.487 -0.049 0.000 0.998 40 N HN 0.480 nan 8.380 nan 0.000 0.424 41 A N 1.531 124.305 122.820 -0.077 0.000 1.892 41 A HA -0.079 4.240 4.320 -0.001 0.000 0.218 41 A C 2.445 179.984 177.584 -0.075 0.000 1.188 41 A CA 2.160 54.165 52.037 -0.053 0.000 0.631 41 A CB -0.859 18.130 19.000 -0.019 0.000 0.822 41 A HN 0.350 nan 8.150 nan 0.000 0.447 42 A N -0.597 122.130 122.820 -0.154 0.000 1.902 42 A HA -0.147 4.173 4.320 -0.001 0.000 0.217 42 A C 2.113 179.625 177.584 -0.121 0.000 1.181 42 A CA 1.916 53.853 52.037 -0.166 0.000 0.623 42 A CB -0.421 18.331 19.000 -0.413 0.000 0.818 42 A HN 0.537 nan 8.150 nan 0.000 0.443 43 K N -0.447 119.867 120.400 -0.143 0.000 2.057 43 K HA -0.115 4.204 4.320 -0.001 0.000 0.207 43 K C 2.483 179.055 176.600 -0.047 0.000 1.049 43 K CA 1.391 57.626 56.287 -0.086 0.000 0.931 43 K CB -0.210 32.239 32.500 -0.085 0.000 0.714 43 K HN 0.453 nan 8.250 nan 0.000 0.440 44 S N 0.706 116.379 115.700 -0.045 0.000 2.356 44 S HA -0.170 4.299 4.470 -0.001 0.000 0.223 44 S C 1.818 176.409 174.600 -0.015 0.000 1.032 44 S CA 1.279 59.463 58.200 -0.027 0.000 1.005 44 S CB -0.135 63.049 63.200 -0.027 0.000 0.867 44 S HN 0.201 nan 8.310 nan 0.000 0.449 45 E N 0.909 121.102 120.200 -0.013 0.000 2.077 45 E HA -0.105 4.244 4.350 -0.001 0.000 0.193 45 E C 2.104 178.717 176.600 0.022 0.000 0.989 45 E CA 0.893 57.299 56.400 0.009 0.000 0.800 45 E CB -0.757 28.953 29.700 0.017 0.000 0.746 45 E HN 0.484 nan 8.360 nan 0.000 0.452 46 L N 2.000 123.230 121.223 0.013 0.000 2.012 46 L HA -0.195 4.144 4.340 -0.001 0.000 0.210 46 L C 1.486 178.356 176.870 0.000 0.000 1.073 46 L CA 2.029 56.878 54.840 0.015 0.000 0.748 46 L CB -0.648 41.414 42.059 0.006 0.000 0.891 46 L HN -0.071 nan 8.230 nan 0.000 0.431 47 D N -0.437 119.960 120.400 -0.005 0.000 2.144 47 D HA -0.211 4.428 4.640 -0.001 0.000 0.200 47 D C 2.118 178.415 176.300 -0.005 0.000 0.978 47 D CA 1.460 55.456 54.000 -0.006 0.000 0.833 47 D CB -0.109 40.686 40.800 -0.009 0.000 0.961 47 D HN 0.497 nan 8.370 nan 0.000 0.470 48 K N 0.994 121.393 120.400 -0.001 0.000 2.026 48 K HA -0.105 4.214 4.320 -0.001 0.000 0.208 48 K C 2.017 178.618 176.600 0.002 0.000 1.048 48 K CA 1.527 57.815 56.287 0.002 0.000 0.929 48 K CB -0.108 32.395 32.500 0.005 0.000 0.713 48 K HN 0.008 nan 8.250 nan 0.000 0.439 49 A N 1.106 123.928 122.820 0.003 0.000 1.933 49 A HA -0.091 4.228 4.320 -0.001 0.000 0.218 49 A C 2.050 179.616 177.584 -0.031 0.000 1.175 49 A CA 1.344 53.373 52.037 -0.012 0.000 0.628 49 A CB -0.364 18.621 19.000 -0.024 0.000 0.814 49 A HN 0.368 nan 8.150 nan 0.000 0.444 50 I N -1.565 118.989 120.570 -0.026 0.000 2.852 50 I HA 0.104 4.273 4.170 -0.001 0.000 0.264 50 I C 1.763 177.873 176.117 -0.012 0.000 1.179 50 I CA 1.366 62.653 61.300 -0.022 0.000 1.480 50 I CB -1.304 36.685 38.000 -0.018 0.000 1.111 50 I HN 0.538 nan 8.210 nan 0.000 0.441 51 G N 2.784 111.580 108.800 -0.008 0.000 2.142 51 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.225 51 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.225 51 G C 0.356 175.254 174.900 -0.004 0.000 1.015 51 G CA 0.432 45.529 45.100 -0.005 0.000 0.716 51 G HN 0.601 nan 8.290 nan 0.000 0.508 52 R N -1.935 118.562 120.500 -0.005 0.000 2.741 52 R HA 0.405 4.744 4.340 -0.001 0.000 0.276 52 R C -1.344 174.954 176.300 -0.004 0.000 1.028 52 R CA -0.794 55.304 56.100 -0.004 0.000 0.865 52 R CB 0.015 30.313 30.300 -0.003 0.000 1.268 52 R HN 0.038 nan 8.270 nan 0.000 0.475 53 N N 0.620 119.317 118.700 -0.004 0.000 2.415 53 N HA 0.054 4.793 4.740 -0.001 0.000 0.250 53 N C 0.692 176.200 175.510 -0.003 0.000 1.127 53 N CA 0.349 53.396 53.050 -0.004 0.000 0.945 53 N CB 1.246 39.730 38.487 -0.004 0.000 1.196 53 N HN 0.642 nan 8.380 nan 0.000 0.499 54 T N 0.023 114.574 114.554 -0.004 0.000 3.044 54 T HA 0.048 4.397 4.350 -0.001 0.000 0.255 54 T C 0.796 175.497 174.700 0.000 0.000 1.073 54 T CA -0.046 62.054 62.100 -0.000 0.000 1.125 54 T CB -0.076 68.793 68.868 0.002 0.000 0.908 54 T HN 0.489 nan 8.240 nan 0.000 0.480 55 N N 1.215 119.913 118.700 -0.004 0.000 2.738 55 N HA -0.133 4.606 4.740 -0.001 0.000 0.249 55 N C 0.863 176.373 175.510 -0.001 0.000 1.047 55 N CA 1.249 54.296 53.050 -0.005 0.000 0.707 55 N CB -1.672 36.814 38.487 -0.001 0.000 0.937 55 N HN 1.067 nan 8.380 nan 0.000 0.545 56 G N -1.995 106.802 108.800 -0.004 0.000 2.244 56 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.274 56 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.274 56 G C 0.004 174.921 174.900 0.028 0.000 1.002 56 G CA 0.720 45.823 45.100 0.005 0.000 0.740 56 G HN 0.823 nan 8.290 nan 0.000 0.516 57 V N 1.263 121.192 119.914 0.024 0.000 2.656 57 V HA 0.780 4.899 4.120 -0.001 0.000 0.307 57 V C 0.474 176.584 176.094 0.027 0.000 1.051 57 V CA -0.454 61.865 62.300 0.032 0.000 0.893 57 V CB 1.925 33.763 31.823 0.025 0.000 0.999 57 V HN 0.617 nan 8.190 nan 0.000 0.426 58 I N 0.963 121.553 120.570 0.033 0.000 3.239 58 I HA 0.882 5.051 4.170 -0.001 0.000 0.314 58 I C 0.178 176.310 176.117 0.024 0.000 1.126 58 I CA -0.678 60.637 61.300 0.025 0.000 0.973 58 I CB 2.523 40.539 38.000 0.027 0.000 1.252 58 I HN 0.638 nan 8.210 nan 0.000 0.463 59 T N -1.333 113.232 114.554 0.019 0.000 2.881 59 T HA 0.304 4.653 4.350 -0.001 0.000 0.278 59 T C 0.785 175.498 174.700 0.021 0.000 0.982 59 T CA -0.479 61.631 62.100 0.017 0.000 0.989 59 T CB 1.880 70.755 68.868 0.012 0.000 1.058 59 T HN 0.917 nan 8.240 nan 0.000 0.529 60 K N 0.384 120.794 120.400 0.018 0.000 2.032 60 K HA -0.209 4.111 4.320 -0.001 0.000 0.209 60 K C 1.590 178.208 176.600 0.029 0.000 1.048 60 K CA 2.127 58.426 56.287 0.020 0.000 0.927 60 K CB -0.520 31.987 32.500 0.012 0.000 0.712 60 K HN 0.691 nan 8.250 nan 0.000 0.441 61 D N 0.298 120.712 120.400 0.023 0.000 2.123 61 D HA -0.139 4.500 4.640 -0.001 0.000 0.196 61 D C 1.670 177.991 176.300 0.034 0.000 0.992 61 D CA 1.370 55.386 54.000 0.026 0.000 0.833 61 D CB 0.145 40.953 40.800 0.015 0.000 0.954 61 D HN 0.356 nan 8.370 nan 0.000 0.455 62 E N -0.111 120.105 120.200 0.027 0.000 2.072 62 E HA -0.114 4.235 4.350 -0.001 0.000 0.191 62 E C 2.136 178.758 176.600 0.037 0.000 0.985 62 E CA 0.760 57.173 56.400 0.023 0.000 0.801 62 E CB -0.075 29.632 29.700 0.013 0.000 0.750 62 E HN 0.239 nan 8.360 nan 0.000 0.452 63 A N 1.595 124.444 122.820 0.049 0.000 1.892 63 A HA -0.283 4.036 4.320 -0.001 0.000 0.218 63 A C 1.943 179.610 177.584 0.138 0.000 1.188 63 A CA 1.772 53.853 52.037 0.073 0.000 0.631 63 A CB -0.526 18.507 19.000 0.055 0.000 0.822 63 A HN 0.178 nan 8.150 nan 0.000 0.447 64 E N -0.839 119.446 120.200 0.142 0.000 2.150 64 E HA -0.184 4.166 4.350 -0.001 0.000 0.193 64 E C 2.087 178.816 176.600 0.214 0.000 0.985 64 E CA 1.286 57.824 56.400 0.229 0.000 0.814 64 E CB -0.079 29.712 29.700 0.152 0.000 0.752 64 E HN 0.689 nan 8.360 nan 0.000 0.466 65 K N 0.937 121.412 120.400 0.125 0.000 2.057 65 K HA -0.114 4.205 4.320 -0.001 0.000 0.206 65 K C 2.033 178.703 176.600 0.117 0.000 1.050 65 K CA 0.756 57.099 56.287 0.093 0.000 0.935 65 K CB 0.022 32.549 32.500 0.046 0.000 0.715 65 K HN 0.064 nan 8.250 nan 0.000 0.439 66 L N 0.309 121.594 121.223 0.102 0.000 2.083 66 L HA -0.164 4.175 4.340 -0.001 0.000 0.209 66 L C 2.416 179.457 176.870 0.286 0.000 1.083 66 L CA 0.873 55.759 54.840 0.077 0.000 0.752 66 L CB -0.516 41.479 42.059 -0.108 0.000 0.899 66 L HN 0.211 nan 8.230 nan 0.000 0.433 67 F N 1.490 121.549 119.950 0.181 0.000 2.095 67 F HA -0.228 4.298 4.527 -0.001 0.000 0.298 67 F C 2.466 178.462 175.800 0.326 0.000 1.104 67 F CA 1.486 59.661 58.000 0.291 0.000 1.232 67 F CB -0.584 38.569 39.000 0.256 0.000 0.987 67 F HN 0.121 nan 8.300 nan 0.000 0.475 68 N N 0.466 119.315 118.700 0.247 0.000 2.104 68 N HA -0.198 4.541 4.740 -0.001 0.000 0.190 68 N C 1.855 177.448 175.510 0.139 0.000 1.024 68 N CA 1.614 54.768 53.050 0.172 0.000 0.853 68 N CB -0.519 38.033 38.487 0.108 0.000 1.008 68 N HN 0.529 nan 8.380 nan 0.000 0.424 69 Q N 0.213 120.097 119.800 0.140 0.000 2.119 69 Q HA -0.088 4.251 4.340 -0.001 0.000 0.201 69 Q C 0.990 177.064 176.000 0.124 0.000 0.972 69 Q CA 0.961 56.830 55.803 0.110 0.000 0.847 69 Q CB 0.049 28.846 28.738 0.097 0.000 0.903 69 Q HN 0.320 nan 8.270 nan 0.000 0.433 70 D N -0.150 120.370 120.400 0.200 0.000 2.149 70 D HA -0.091 4.548 4.640 -0.001 0.000 0.201 70 D C 1.932 178.356 176.300 0.206 0.000 0.972 70 D CA 0.696 54.817 54.000 0.201 0.000 0.835 70 D CB 0.021 41.001 40.800 0.299 0.000 0.966 70 D HN 0.030 nan 8.370 nan 0.000 0.476 71 V N 0.907 120.907 119.914 0.142 0.000 2.307 71 V HA -0.230 3.890 4.120 -0.001 0.000 0.245 71 V C 2.095 178.177 176.094 -0.019 0.000 1.045 71 V CA 1.809 64.085 62.300 -0.039 0.000 1.024 71 V CB -0.438 31.047 31.823 -0.562 0.000 0.651 71 V HN 0.088 nan 8.190 nan 0.000 0.449 72 D N 0.166 120.576 120.400 0.016 0.000 2.104 72 D HA -0.179 4.460 4.640 -0.001 0.000 0.194 72 D C 2.111 178.415 176.300 0.008 0.000 0.994 72 D CA 1.551 55.563 54.000 0.021 0.000 0.830 72 D CB -0.159 40.669 40.800 0.047 0.000 0.959 72 D HN 0.384 nan 8.370 nan 0.000 0.452 73 A N 0.228 123.060 122.820 0.021 0.000 1.972 73 A HA 0.019 4.338 4.320 -0.001 0.000 0.219 73 A C 2.296 179.870 177.584 -0.016 0.000 1.169 73 A CA 2.004 54.042 52.037 0.002 0.000 0.635 73 A CB -0.916 18.085 19.000 0.003 0.000 0.810 73 A HN 0.334 nan 8.150 nan 0.000 0.446 74 A N -0.548 122.275 122.820 0.004 0.000 1.873 74 A HA 0.014 4.333 4.320 -0.001 0.000 0.215 74 A C 2.217 179.775 177.584 -0.044 0.000 1.186 74 A CA 1.716 53.755 52.037 0.003 0.000 0.616 74 A CB -0.973 18.081 19.000 0.090 0.000 0.823 74 A HN 0.380 nan 8.150 nan 0.000 0.442 75 V N 0.461 120.341 119.914 -0.056 0.000 2.343 75 V HA -0.248 3.871 4.120 -0.001 0.000 0.247 75 V C 2.729 178.732 176.094 -0.152 0.000 1.051 75 V CA 2.066 64.291 62.300 -0.125 0.000 1.036 75 V CB -0.824 30.947 31.823 -0.087 0.000 0.654 75 V HN 0.459 nan 8.190 nan 0.000 0.451 76 R N 0.374 120.822 120.500 -0.088 0.000 2.092 76 R HA -0.077 4.262 4.340 -0.001 0.000 0.231 76 R C 2.459 178.709 176.300 -0.084 0.000 1.119 76 R CA 1.450 57.503 56.100 -0.079 0.000 0.970 76 R CB -1.220 29.054 30.300 -0.044 0.000 0.864 76 R HN 0.579 nan 8.270 nan 0.000 0.440 77 G N 1.241 109.997 108.800 -0.074 0.000 2.422 77 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.218 77 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.218 77 G C 1.609 176.459 174.900 -0.084 0.000 1.146 77 G CA 0.390 45.451 45.100 -0.065 0.000 0.769 77 G HN 0.203 nan 8.290 nan 0.000 0.547 78 I N 0.364 120.860 120.570 -0.124 0.000 2.179 78 I HA -0.112 4.058 4.170 -0.001 0.000 0.242 78 I C 2.584 178.596 176.117 -0.175 0.000 1.088 78 I CA 0.747 61.952 61.300 -0.159 0.000 1.357 78 I CB -0.151 37.674 38.000 -0.292 0.000 1.051 78 I HN 0.119 nan 8.210 nan 0.000 0.409 79 L N 0.105 121.202 121.223 -0.211 0.000 2.275 79 L HA -0.128 4.212 4.340 -0.001 0.000 0.215 79 L C 2.266 179.089 176.870 -0.079 0.000 1.119 79 L CA 0.745 55.490 54.840 -0.158 0.000 0.790 79 L CB -0.467 41.498 42.059 -0.156 0.000 0.919 79 L HN 0.241 nan 8.230 nan 0.000 0.443 80 R N -0.852 119.608 120.500 -0.067 0.000 2.290 80 R HA 0.130 4.469 4.340 -0.001 0.000 0.197 80 R C 0.574 176.856 176.300 -0.031 0.000 0.913 80 R CA -0.048 56.028 56.100 -0.040 0.000 1.040 80 R CB -0.610 29.669 30.300 -0.035 0.000 0.992 80 R HN 0.208 nan 8.270 nan 0.000 0.500 81 N N 1.403 120.082 118.700 -0.036 0.000 2.430 81 N HA 0.078 4.817 4.740 -0.001 0.000 0.265 81 N C 0.634 176.138 175.510 -0.010 0.000 1.100 81 N CA 0.228 53.265 53.050 -0.022 0.000 0.961 81 N CB 1.605 40.078 38.487 -0.024 0.000 1.075 81 N HN 0.040 nan 8.380 nan 0.000 0.478 82 A N 4.558 127.376 122.820 -0.004 0.000 2.019 82 A HA -0.110 4.209 4.320 -0.001 0.000 0.219 82 A C 2.026 179.616 177.584 0.010 0.000 1.164 82 A CA 1.296 53.335 52.037 0.003 0.000 0.644 82 A CB -0.048 18.953 19.000 0.002 0.000 0.805 82 A HN 0.775 nan 8.150 nan 0.000 0.449 83 K N -0.889 119.517 120.400 0.010 0.000 2.211 83 K HA 0.228 4.547 4.320 -0.001 0.000 0.201 83 K C 1.627 178.243 176.600 0.026 0.000 1.052 83 K CA 0.547 56.844 56.287 0.017 0.000 0.973 83 K CB -0.068 32.442 32.500 0.016 0.000 0.766 83 K HN 0.477 nan 8.250 nan 0.000 0.466 84 L N 0.389 121.625 121.223 0.022 0.000 2.202 84 L HA 0.005 4.344 4.340 -0.001 0.000 0.205 84 L C 2.365 179.278 176.870 0.072 0.000 1.083 84 L CA 0.691 55.555 54.840 0.040 0.000 0.790 84 L CB -0.292 41.778 42.059 0.017 0.000 0.942 84 L HN 0.049 nan 8.230 nan 0.000 0.452 85 K N 0.844 121.269 120.400 0.041 0.000 2.044 85 K HA -0.175 4.144 4.320 -0.001 0.000 0.210 85 K C -0.544 176.128 176.600 0.119 0.000 1.049 85 K CA 1.775 58.099 56.287 0.061 0.000 0.927 85 K CB -0.777 31.735 32.500 0.020 0.000 0.713 85 K HN 0.179 nan 8.250 nan 0.000 0.443 86 P HA -0.110 nan 4.420 nan 0.000 0.218 86 P C 1.480 178.836 177.300 0.092 0.000 1.149 86 P CA 1.019 64.165 63.100 0.076 0.000 0.817 86 P CB -0.019 31.707 31.700 0.045 0.000 0.785 87 V N -0.867 119.108 119.914 0.102 0.000 2.270 87 V HA -0.255 3.865 4.120 -0.001 0.000 0.245 87 V C 2.551 178.736 176.094 0.151 0.000 1.043 87 V CA 1.694 64.057 62.300 0.105 0.000 1.014 87 V CB -1.677 30.201 31.823 0.091 0.000 0.645 87 V HN -0.041 nan 8.190 nan 0.000 0.447 88 Y N 1.610 121.942 120.300 0.053 0.000 2.114 88 Y HA -0.293 4.256 4.550 -0.003 0.000 0.282 88 Y C 2.378 178.311 175.900 0.054 0.000 1.165 88 Y CA 2.175 60.310 58.100 0.058 0.000 1.148 88 Y CB -0.369 38.115 38.460 0.040 0.000 0.972 88 Y HN 0.311 nan 8.280 nan 0.000 0.504 89 D N -1.027 119.515 120.400 0.236 0.000 2.263 89 D HA -0.137 4.502 4.640 -0.001 0.000 0.208 89 D C 2.275 178.599 176.300 0.039 0.000 0.971 89 D CA 1.477 55.553 54.000 0.128 0.000 0.867 89 D CB -0.353 40.521 40.800 0.124 0.000 0.929 89 D HN 0.494 nan 8.370 nan 0.000 0.492 90 S N -0.754 114.974 115.700 0.046 0.000 2.528 90 S HA 0.072 4.541 4.470 -0.001 0.000 0.219 90 S C 0.996 175.628 174.600 0.054 0.000 0.985 90 S CA -0.245 57.982 58.200 0.045 0.000 0.914 90 S CB 0.013 63.244 63.200 0.051 0.000 0.776 90 S HN 0.066 nan 8.310 nan 0.000 0.526 91 L N 2.834 124.063 121.223 0.010 0.000 2.439 91 L HA 0.379 4.718 4.340 -0.001 0.000 0.259 91 L C 0.598 177.432 176.870 -0.060 0.000 1.129 91 L CA -0.914 53.939 54.840 0.023 0.000 0.803 91 L CB 0.474 42.521 42.059 -0.021 0.000 1.161 91 L HN 0.391 nan 8.230 nan 0.000 0.462 92 D N 0.763 121.128 120.400 -0.058 0.000 2.411 92 D HA 0.106 4.745 4.640 -0.001 0.000 0.251 92 D C 0.712 176.921 176.300 -0.152 0.000 1.201 92 D CA -0.209 53.733 54.000 -0.096 0.000 0.996 92 D CB 1.400 42.140 40.800 -0.100 0.000 1.101 92 D HN 0.560 nan 8.370 nan 0.000 0.504 93 A N 0.487 123.234 122.820 -0.121 0.000 1.972 93 A HA -0.098 4.222 4.320 -0.001 0.000 0.219 93 A C 2.321 179.812 177.584 -0.155 0.000 1.169 93 A CA 1.286 53.259 52.037 -0.108 0.000 0.635 93 A CB -0.799 18.185 19.000 -0.026 0.000 0.810 93 A HN 0.424 nan 8.150 nan 0.000 0.446 94 V N -0.245 119.513 119.914 -0.260 0.000 2.379 94 V HA -0.199 3.920 4.120 -0.001 0.000 0.245 94 V C 2.545 178.328 176.094 -0.517 0.000 1.044 94 V CA 2.053 64.043 62.300 -0.517 0.000 1.036 94 V CB -0.718 30.681 31.823 -0.708 0.000 0.664 94 V HN 0.518 nan 8.190 nan 0.000 0.453 95 R N -0.407 119.861 120.500 -0.386 0.000 2.189 95 R HA 0.002 4.341 4.340 -0.001 0.000 0.218 95 R C 2.459 178.643 176.300 -0.195 0.000 1.074 95 R CA 0.644 56.556 56.100 -0.313 0.000 0.991 95 R CB -0.204 30.000 30.300 -0.159 0.000 0.883 95 R HN 0.486 nan 8.270 nan 0.000 0.457 96 R N 0.353 120.727 120.500 -0.210 0.000 2.092 96 R HA -0.044 4.295 4.340 -0.001 0.000 0.231 96 R C 2.266 178.533 176.300 -0.055 0.000 1.119 96 R CA 1.288 57.263 56.100 -0.208 0.000 0.970 96 R CB -0.277 29.765 30.300 -0.431 0.000 0.864 96 R HN 0.158 nan 8.270 nan 0.000 0.440 97 A N 1.317 124.067 122.820 -0.117 0.000 1.933 97 A HA -0.116 4.203 4.320 -0.001 0.000 0.218 97 A C 2.339 179.832 177.584 -0.153 0.000 1.175 97 A CA 1.705 53.703 52.037 -0.066 0.000 0.628 97 A CB -0.507 18.527 19.000 0.057 0.000 0.814 97 A HN 0.392 nan 8.150 nan 0.000 0.444 98 A N -0.907 121.695 122.820 -0.363 0.000 1.968 98 A HA 0.082 4.401 4.320 -0.001 0.000 0.217 98 A C 2.075 179.476 177.584 -0.305 0.000 1.169 98 A CA 1.519 53.222 52.037 -0.557 0.000 0.638 98 A CB -0.439 17.731 19.000 -1.385 0.000 0.812 98 A HN 0.585 nan 8.150 nan 0.000 0.446 99 L N -0.155 121.043 121.223 -0.041 0.000 2.072 99 L HA 0.011 4.350 4.340 -0.001 0.000 0.205 99 L C 2.149 179.089 176.870 0.115 0.000 1.079 99 L CA 1.460 56.432 54.840 0.221 0.000 0.752 99 L CB -0.365 41.894 42.059 0.333 0.000 0.906 99 L HN 0.406 nan 8.230 nan 0.000 0.436 100 I N -0.088 120.543 120.570 0.102 0.000 2.208 100 I HA -0.322 3.847 4.170 -0.001 0.000 0.245 100 I C 2.374 178.531 176.117 0.066 0.000 1.097 100 I CA 1.392 62.739 61.300 0.078 0.000 1.363 100 I CB -0.631 37.402 38.000 0.055 0.000 1.051 100 I HN 0.447 nan 8.210 nan 0.000 0.413 101 N N 1.529 120.243 118.700 0.023 0.000 2.069 101 N HA -0.213 4.527 4.740 -0.001 0.000 0.191 101 N C 1.935 177.518 175.510 0.121 0.000 1.031 101 N CA 1.940 55.023 53.050 0.054 0.000 0.852 101 N CB -0.143 38.362 38.487 0.030 0.000 1.018 101 N HN 0.296 nan 8.380 nan 0.000 0.423 102 M N -0.232 119.389 119.600 0.036 0.000 2.159 102 M HA -0.107 4.372 4.480 -0.001 0.000 0.263 102 M C 2.261 178.520 176.300 -0.069 0.000 1.063 102 M CA 0.996 56.234 55.300 -0.102 0.000 1.110 102 M CB -0.247 32.139 32.600 -0.356 0.000 1.374 102 M HN -0.078 nan 8.290 nan 0.000 0.411 103 V N 0.003 119.915 119.914 -0.003 0.000 2.427 103 V HA -0.244 3.875 4.120 -0.001 0.000 0.248 103 V C 2.162 178.295 176.094 0.066 0.000 1.051 103 V CA 1.752 64.053 62.300 0.003 0.000 1.048 103 V CB -0.696 31.131 31.823 0.007 0.000 0.666 103 V HN 0.367 nan 8.190 nan 0.000 0.456 104 F N 0.552 120.491 119.950 -0.019 0.000 2.134 104 F HA -0.228 4.298 4.527 -0.002 0.000 0.299 104 F C 2.554 178.373 175.800 0.031 0.000 1.097 104 F CA 2.344 60.353 58.000 0.015 0.000 1.264 104 F CB -0.151 38.874 39.000 0.043 0.000 1.001 104 F HN 0.109 nan 8.300 nan 0.000 0.479 105 Q N -0.051 119.929 119.800 0.300 0.000 2.083 105 Q HA -0.151 4.189 4.340 -0.001 0.000 0.198 105 Q C 1.802 177.847 176.000 0.075 0.000 0.969 105 Q CA 1.883 57.816 55.803 0.216 0.000 0.838 105 Q CB -0.010 28.882 28.738 0.255 0.000 0.900 105 Q HN 0.623 nan 8.270 nan 0.000 0.436 106 M N -2.840 116.762 119.600 0.004 0.000 2.300 106 M HA 0.419 4.898 4.480 -0.001 0.000 0.313 106 M C 0.413 176.693 176.300 -0.033 0.000 0.988 106 M CA 0.344 55.636 55.300 -0.014 0.000 1.012 106 M CB 1.487 34.059 32.600 -0.046 0.000 1.586 106 M HN 0.070 nan 8.290 nan 0.000 0.562 107 G N 2.257 111.026 108.800 -0.051 0.000 2.733 107 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.686 107 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.686 107 G C -0.032 174.839 174.900 -0.048 0.000 1.373 107 G CA 0.115 45.182 45.100 -0.055 0.000 0.838 107 G HN 0.618 nan 8.290 nan 0.000 0.588 108 E N -0.458 119.717 120.200 -0.042 0.000 2.085 108 E HA -0.170 4.179 4.350 -0.001 0.000 0.194 108 E C 2.447 179.036 176.600 -0.019 0.000 0.994 108 E CA 2.245 58.625 56.400 -0.034 0.000 0.801 108 E CB -0.230 29.450 29.700 -0.034 0.000 0.743 108 E HN 0.624 nan 8.360 nan 0.000 0.453 109 T N -0.145 114.402 114.554 -0.011 0.000 2.708 109 T HA -0.109 4.240 4.350 -0.001 0.000 0.266 109 T C 1.715 176.434 174.700 0.033 0.000 1.037 109 T CA 1.280 63.384 62.100 0.008 0.000 1.146 109 T CB -0.716 68.153 68.868 0.003 0.000 0.865 109 T HN 0.442 nan 8.240 nan 0.000 0.435 110 G N 1.045 109.864 108.800 0.031 0.000 2.446 110 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.217 110 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.217 110 G C 1.711 176.684 174.900 0.121 0.000 1.168 110 G CA 1.020 46.169 45.100 0.082 0.000 0.771 110 G HN 0.439 nan 8.290 nan 0.000 0.551 111 V N 1.513 121.409 119.914 -0.030 0.000 2.358 111 V HA -0.067 4.052 4.120 -0.001 0.000 0.246 111 V C 3.272 179.384 176.094 0.030 0.000 1.047 111 V CA 1.822 64.042 62.300 -0.134 0.000 1.035 111 V CB -0.784 30.919 31.823 -0.200 0.000 0.658 111 V HN 0.462 nan 8.190 nan 0.000 0.452 112 A N 0.507 123.352 122.820 0.041 0.000 2.178 112 A HA -0.013 4.306 4.320 -0.001 0.000 0.218 112 A C 2.203 179.845 177.584 0.097 0.000 1.157 112 A CA 1.463 53.533 52.037 0.055 0.000 0.689 112 A CB -0.781 18.236 19.000 0.028 0.000 0.787 112 A HN 0.557 nan 8.150 nan 0.000 0.465 113 G N -1.954 106.938 108.800 0.154 0.000 2.813 113 G HA2 0.145 4.104 3.960 -0.001 0.000 0.209 113 G HA3 0.145 4.104 3.960 -0.001 0.000 0.209 113 G C 0.323 175.301 174.900 0.130 0.000 1.150 113 G CA -0.095 45.081 45.100 0.127 0.000 0.785 113 G HN 0.360 nan 8.290 nan 0.000 0.535 114 F N 2.315 122.245 119.950 -0.033 0.000 2.783 114 F HA 0.213 4.738 4.527 -0.003 0.000 0.338 114 F C 2.040 177.818 175.800 -0.037 0.000 1.178 114 F CA -0.460 57.519 58.000 -0.036 0.000 1.343 114 F CB -0.683 38.280 39.000 -0.061 0.000 1.496 114 F HN -0.067 nan 8.300 nan 0.000 0.583 115 T N -0.314 114.284 114.554 0.073 0.000 2.620 115 T HA -0.278 4.071 4.350 -0.001 0.000 0.267 115 T C 2.041 176.753 174.700 0.019 0.000 1.044 115 T CA 1.987 64.108 62.100 0.035 0.000 1.161 115 T CB -0.081 68.790 68.868 0.004 0.000 0.862 115 T HN 0.367 nan 8.240 nan 0.000 0.438 116 N N 0.946 119.649 118.700 0.004 0.000 2.106 116 N HA -0.019 4.720 4.740 -0.001 0.000 0.188 116 N C 2.220 177.731 175.510 0.001 0.000 1.029 116 N CA 1.144 54.189 53.050 -0.008 0.000 0.848 116 N CB -0.579 37.894 38.487 -0.023 0.000 1.007 116 N HN 0.304 nan 8.380 nan 0.000 0.423 117 S N 1.534 117.256 115.700 0.037 0.000 2.382 117 S HA 0.030 4.499 4.470 -0.001 0.000 0.228 117 S C 2.191 176.775 174.600 -0.028 0.000 1.027 117 S CA 0.565 58.782 58.200 0.027 0.000 0.991 117 S CB -0.266 63.002 63.200 0.113 0.000 0.823 117 S HN 0.232 nan 8.310 nan 0.000 0.469 118 L N 1.248 122.471 121.223 -0.001 0.000 2.017 118 L HA -0.118 4.221 4.340 -0.001 0.000 0.208 118 L C 2.781 179.630 176.870 -0.034 0.000 1.073 118 L CA 1.472 56.298 54.840 -0.023 0.000 0.745 118 L CB -0.507 41.560 42.059 0.012 0.000 0.894 118 L HN 0.289 nan 8.230 nan 0.000 0.432 119 R N 0.413 120.896 120.500 -0.028 0.000 2.096 119 R HA -0.172 4.167 4.340 -0.001 0.000 0.235 119 R C 2.240 178.495 176.300 -0.075 0.000 1.127 119 R CA 1.536 57.611 56.100 -0.042 0.000 0.968 119 R CB -0.188 30.093 30.300 -0.032 0.000 0.861 119 R HN 0.288 nan 8.270 nan 0.000 0.440 120 M N 0.507 120.059 119.600 -0.080 0.000 2.175 120 M HA -0.112 4.367 4.480 -0.001 0.000 0.264 120 M C 2.168 178.363 176.300 -0.174 0.000 1.063 120 M CA 1.401 56.630 55.300 -0.118 0.000 1.119 120 M CB -0.034 32.515 32.600 -0.085 0.000 1.377 120 M HN 0.186 nan 8.290 nan 0.000 0.415 121 L N -0.581 120.567 121.223 -0.125 0.000 2.056 121 L HA -0.227 4.112 4.340 -0.001 0.000 0.207 121 L C 2.578 179.373 176.870 -0.124 0.000 1.078 121 L CA 1.372 56.159 54.840 -0.088 0.000 0.749 121 L CB -0.668 41.357 42.059 -0.058 0.000 0.901 121 L HN 0.374 nan 8.230 nan 0.000 0.433 122 Q N -0.011 119.738 119.800 -0.085 0.000 2.170 122 Q HA -0.236 4.103 4.340 -0.001 0.000 0.203 122 Q C 1.905 177.823 176.000 -0.137 0.000 0.976 122 Q CA 1.399 57.163 55.803 -0.066 0.000 0.858 122 Q CB 0.121 28.837 28.738 -0.036 0.000 0.907 122 Q HN 0.540 nan 8.270 nan 0.000 0.433 123 Q N -0.212 119.473 119.800 -0.192 0.000 2.403 123 Q HA 0.022 4.362 4.340 -0.001 0.000 0.203 123 Q C -0.493 175.272 176.000 -0.392 0.000 0.932 123 Q CA 0.156 55.823 55.803 -0.226 0.000 0.945 123 Q CB 0.465 29.093 28.738 -0.183 0.000 1.045 123 Q HN 0.216 nan 8.270 nan 0.000 0.511 124 K N 0.197 120.192 120.400 -0.675 0.000 3.129 124 K HA -0.198 4.121 4.320 -0.001 0.000 0.273 124 K C -0.597 175.208 176.600 -1.325 0.000 1.123 124 K CA 0.587 56.015 56.287 -1.432 0.000 0.800 124 K CB -1.406 30.529 32.500 -0.943 0.000 1.238 124 K HN 0.235 nan 8.250 nan 0.000 0.492 125 R N 0.336 120.369 120.500 -0.777 0.000 3.570 125 R HA 0.120 4.459 4.340 -0.001 0.000 0.233 125 R C 0.786 176.947 176.300 -0.233 0.000 1.492 125 R CA -0.350 55.495 56.100 -0.426 0.000 1.504 125 R CB -0.236 29.920 30.300 -0.240 0.000 1.314 125 R HN 0.276 nan 8.270 nan 0.000 0.687 126 W N 0.694 121.990 121.300 -0.005 0.000 2.315 126 W HA -0.244 4.416 4.660 -0.000 0.000 0.323 126 W C 1.205 177.733 176.519 0.015 0.000 1.233 126 W CA 0.696 58.047 57.345 0.010 0.000 1.267 126 W CB -0.074 29.402 29.460 0.027 0.000 1.160 126 W HN 0.371 nan 8.180 nan 0.000 0.474 127 D N -0.028 120.494 120.400 0.204 0.000 2.144 127 D HA -0.144 4.495 4.640 -0.001 0.000 0.200 127 D C 1.748 178.092 176.300 0.074 0.000 0.978 127 D CA 1.557 55.632 54.000 0.125 0.000 0.833 127 D CB -0.520 40.334 40.800 0.091 0.000 0.961 127 D HN 0.271 nan 8.370 nan 0.000 0.470 128 E N 0.424 120.646 120.200 0.037 0.000 2.107 128 E HA -0.013 4.336 4.350 -0.001 0.000 0.191 128 E C 2.077 178.689 176.600 0.020 0.000 0.982 128 E CA 1.004 57.410 56.400 0.011 0.000 0.809 128 E CB -0.084 29.602 29.700 -0.023 0.000 0.756 128 E HN 0.218 nan 8.360 nan 0.000 0.459 129 A N 1.302 124.139 122.820 0.029 0.000 1.933 129 A HA -0.095 4.224 4.320 -0.001 0.000 0.218 129 A C 2.375 180.001 177.584 0.070 0.000 1.175 129 A CA 1.589 53.642 52.037 0.027 0.000 0.628 129 A CB -0.722 18.280 19.000 0.003 0.000 0.814 129 A HN 0.289 nan 8.150 nan 0.000 0.444 130 A N -0.566 122.321 122.820 0.111 0.000 1.908 130 A HA -0.031 4.289 4.320 -0.001 0.000 0.218 130 A C 2.229 179.857 177.584 0.074 0.000 1.181 130 A CA 1.865 53.983 52.037 0.135 0.000 0.627 130 A CB -0.878 18.211 19.000 0.147 0.000 0.818 130 A HN 0.382 nan 8.150 nan 0.000 0.445 131 V N 0.940 120.877 119.914 0.039 0.000 2.358 131 V HA -0.235 3.885 4.120 -0.001 0.000 0.246 131 V C 2.486 178.573 176.094 -0.012 0.000 1.047 131 V CA 2.036 64.332 62.300 -0.007 0.000 1.035 131 V CB -0.880 30.940 31.823 -0.006 0.000 0.658 131 V HN 0.741 nan 8.190 nan 0.000 0.452 132 N N 0.295 119.006 118.700 0.019 0.000 2.120 132 N HA -0.135 4.605 4.740 -0.001 0.000 0.188 132 N C 1.883 177.444 175.510 0.085 0.000 1.024 132 N CA 1.391 54.458 53.050 0.027 0.000 0.852 132 N CB -0.071 38.433 38.487 0.027 0.000 1.003 132 N HN 0.420 nan 8.380 nan 0.000 0.424 133 L N 0.808 122.128 121.223 0.162 0.000 2.191 133 L HA -0.109 4.230 4.340 -0.001 0.000 0.212 133 L C 2.487 179.554 176.870 0.328 0.000 1.103 133 L CA 1.039 56.098 54.840 0.365 0.000 0.769 133 L CB -0.344 41.984 42.059 0.449 0.000 0.908 133 L HN 0.178 nan 8.230 nan 0.000 0.438 134 A N -0.457 122.363 122.820 0.000 0.000 2.119 134 A HA -0.098 4.221 4.320 -0.001 0.000 0.217 134 A C 1.355 178.740 177.584 -0.330 0.000 1.153 134 A CA 0.772 52.519 52.037 -0.482 0.000 0.692 134 A CB -0.217 18.319 19.000 -0.773 0.000 0.799 134 A HN 0.272 nan 8.150 nan 0.000 0.458 135 K N 1.810 122.160 120.400 -0.085 0.000 2.751 135 K HA 0.224 4.544 4.320 -0.001 0.000 0.252 135 K C -0.627 175.996 176.600 0.038 0.000 1.277 135 K CA 0.240 56.509 56.287 -0.029 0.000 1.226 135 K CB -0.239 32.238 32.500 -0.038 0.000 1.658 135 K HN 0.506 nan 8.250 nan 0.000 0.303 136 S N -1.201 114.587 115.700 0.148 0.000 2.570 136 S HA 0.293 4.762 4.470 -0.001 0.000 0.270 136 S C 0.553 175.320 174.600 0.278 0.000 1.149 136 S CA -1.141 57.183 58.200 0.207 0.000 0.837 136 S CB 2.187 65.647 63.200 0.433 0.000 1.124 136 S HN 0.428 nan 8.310 nan 0.000 0.465 137 R N -0.261 120.381 120.500 0.236 0.000 2.105 137 R HA -0.129 4.210 4.340 -0.001 0.000 0.239 137 R C 1.838 178.319 176.300 0.303 0.000 1.135 137 R CA 2.065 58.297 56.100 0.220 0.000 0.967 137 R CB -0.429 29.982 30.300 0.185 0.000 0.861 137 R HN 0.812 nan 8.270 nan 0.000 0.442 138 W N 0.570 122.008 121.300 0.229 0.000 2.317 138 W HA -0.317 4.342 4.660 -0.000 0.000 0.318 138 W C 1.880 178.537 176.519 0.230 0.000 1.227 138 W CA 1.966 59.459 57.345 0.247 0.000 1.269 138 W CB -1.019 28.659 29.460 0.363 0.000 1.155 138 W HN 0.193 nan 8.180 nan 0.000 0.484 139 Y N 1.427 121.726 120.300 -0.003 0.000 2.242 139 Y HA -0.166 4.383 4.550 -0.001 0.000 0.291 139 Y C 2.134 177.942 175.900 -0.153 0.000 1.137 139 Y CA 2.606 60.528 58.100 -0.297 0.000 1.181 139 Y CB -0.896 37.505 38.460 -0.099 0.000 0.989 139 Y HN 0.032 nan 8.280 nan 0.000 0.527 140 N N -0.643 118.124 118.700 0.112 0.000 2.244 140 N HA -0.164 4.575 4.740 -0.001 0.000 0.183 140 N C 1.651 177.117 175.510 -0.073 0.000 1.016 140 N CA 1.255 54.313 53.050 0.014 0.000 0.866 140 N CB -0.022 38.530 38.487 0.108 0.000 0.980 140 N HN 0.351 nan 8.380 nan 0.000 0.430 141 Q N -0.457 119.323 119.800 -0.034 0.000 2.123 141 Q HA 0.035 4.375 4.340 -0.001 0.000 0.196 141 Q C 0.516 176.458 176.000 -0.097 0.000 0.958 141 Q CA 1.082 56.862 55.803 -0.038 0.000 0.841 141 Q CB -0.084 28.671 28.738 0.028 0.000 0.915 141 Q HN 0.411 nan 8.270 nan 0.000 0.455 142 T N -1.534 112.920 114.554 -0.167 0.000 3.401 142 T HA 0.305 4.654 4.350 -0.001 0.000 0.341 142 T C -2.306 172.164 174.700 -0.383 0.000 1.674 142 T CA -1.667 60.312 62.100 -0.201 0.000 1.600 142 T CB 1.406 70.214 68.868 -0.099 0.000 0.974 142 T HN -0.106 nan 8.240 nan 0.000 0.672 143 P HA -0.073 nan 4.420 nan 0.000 0.216 143 P C 1.235 178.266 177.300 -0.447 0.000 1.153 143 P CA 1.039 63.739 63.100 -0.667 0.000 0.848 143 P CB 0.231 31.547 31.700 -0.640 0.000 0.787 144 N N -0.175 118.360 118.700 -0.276 0.000 2.142 144 N HA -0.116 4.623 4.740 -0.001 0.000 0.186 144 N C 2.026 177.430 175.510 -0.178 0.000 1.023 144 N CA 0.828 53.760 53.050 -0.198 0.000 0.852 144 N CB -0.650 37.753 38.487 -0.139 0.000 0.998 144 N HN 0.188 nan 8.380 nan 0.000 0.424 145 R N 1.064 121.471 120.500 -0.155 0.000 2.073 145 R HA -0.016 4.323 4.340 -0.001 0.000 0.234 145 R C 2.078 178.312 176.300 -0.109 0.000 1.134 145 R CA 1.406 57.460 56.100 -0.077 0.000 0.952 145 R CB -0.253 30.055 30.300 0.013 0.000 0.850 145 R HN 0.143 nan 8.270 nan 0.000 0.433 146 A N 1.359 123.956 122.820 -0.371 0.000 1.917 146 A HA -0.219 4.100 4.320 -0.001 0.000 0.219 146 A C 2.029 179.473 177.584 -0.233 0.000 1.182 146 A CA 1.849 53.463 52.037 -0.705 0.000 0.633 146 A CB -0.418 17.796 19.000 -1.309 0.000 0.819 146 A HN 0.385 nan 8.150 nan 0.000 0.448 147 K N -0.851 119.455 120.400 -0.155 0.000 2.097 147 K HA -0.104 4.215 4.320 -0.001 0.000 0.206 147 K C 2.314 178.908 176.600 -0.010 0.000 1.049 147 K CA 1.318 57.599 56.287 -0.011 0.000 0.933 147 K CB -0.160 32.319 32.500 -0.036 0.000 0.717 147 K HN 0.424 nan 8.250 nan 0.000 0.442 148 R N 0.295 120.750 120.500 -0.075 0.000 2.075 148 R HA -0.075 4.264 4.340 -0.001 0.000 0.232 148 R C 2.281 178.622 176.300 0.068 0.000 1.126 148 R CA 1.094 57.108 56.100 -0.143 0.000 0.963 148 R CB -0.318 29.713 30.300 -0.448 0.000 0.858 148 R HN 0.009 nan 8.270 nan 0.000 0.435 149 V N 1.406 121.426 119.914 0.176 0.000 2.358 149 V HA -0.220 3.899 4.120 -0.001 0.000 0.246 149 V C 2.280 178.493 176.094 0.198 0.000 1.047 149 V CA 1.602 64.036 62.300 0.223 0.000 1.035 149 V CB -0.356 31.715 31.823 0.413 0.000 0.658 149 V HN 0.261 nan 8.190 nan 0.000 0.452 150 I N 0.108 120.874 120.570 0.328 0.000 2.163 150 I HA -0.276 3.893 4.170 -0.001 0.000 0.243 150 I C 2.549 178.813 176.117 0.245 0.000 1.085 150 I CA 1.984 63.515 61.300 0.386 0.000 1.347 150 I CB -0.595 37.593 38.000 0.313 0.000 1.044 150 I HN 0.322 nan 8.210 nan 0.000 0.408 151 T N -0.077 114.556 114.554 0.132 0.000 2.759 151 T HA -0.171 4.178 4.350 -0.001 0.000 0.269 151 T C 1.853 176.563 174.700 0.016 0.000 1.042 151 T CA 1.951 64.091 62.100 0.067 0.000 1.140 151 T CB -0.341 68.543 68.868 0.027 0.000 0.864 151 T HN 0.401 nan 8.240 nan 0.000 0.455 152 T N 1.647 116.192 114.554 -0.015 0.000 2.708 152 T HA -0.039 4.310 4.350 -0.001 0.000 0.266 152 T C 1.558 176.123 174.700 -0.225 0.000 1.037 152 T CA 1.013 63.010 62.100 -0.172 0.000 1.146 152 T CB -0.474 68.257 68.868 -0.228 0.000 0.865 152 T HN 0.253 nan 8.240 nan 0.000 0.435 153 F N 1.298 121.192 119.950 -0.094 0.000 2.171 153 F HA 0.078 4.604 4.527 -0.001 0.000 0.300 153 F C 2.553 178.235 175.800 -0.197 0.000 1.090 153 F CA 0.614 58.534 58.000 -0.133 0.000 1.293 153 F CB -0.420 38.607 39.000 0.045 0.000 1.013 153 F HN -0.006 nan 8.300 nan 0.000 0.486 154 R N -0.114 120.467 120.500 0.135 0.000 2.075 154 R HA -0.129 4.210 4.340 -0.001 0.000 0.232 154 R C 2.108 178.358 176.300 -0.085 0.000 1.126 154 R CA 2.022 58.176 56.100 0.090 0.000 0.963 154 R CB -0.331 30.042 30.300 0.121 0.000 0.858 154 R HN 0.398 nan 8.270 nan 0.000 0.435 155 T N -4.442 110.030 114.554 -0.137 0.000 3.040 155 T HA 0.197 4.546 4.350 -0.001 0.000 0.252 155 T C 1.325 175.855 174.700 -0.284 0.000 1.064 155 T CA 0.516 62.515 62.100 -0.168 0.000 1.110 155 T CB 0.569 69.378 68.868 -0.099 0.000 0.921 155 T HN 0.380 nan 8.240 nan 0.000 0.480 156 G N 1.864 110.439 108.800 -0.375 0.000 2.153 156 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.252 156 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.252 156 G C 0.245 174.915 174.900 -0.384 0.000 0.994 156 G CA 0.832 45.666 45.100 -0.443 0.000 0.698 156 G HN 1.234 nan 8.290 nan 0.000 0.521 157 T N -4.577 109.783 114.554 -0.323 0.000 2.910 157 T HA 0.589 4.938 4.350 -0.001 0.000 0.287 157 T C 0.322 174.835 174.700 -0.310 0.000 1.050 157 T CA -0.535 61.400 62.100 -0.275 0.000 1.011 157 T CB 1.338 70.150 68.868 -0.093 0.000 1.195 157 T HN 0.307 nan 8.240 nan 0.000 0.540 158 W N 0.427 121.728 121.300 0.001 0.000 3.305 158 W HA 0.272 4.932 4.660 -0.001 0.000 0.392 158 W C 0.754 177.335 176.519 0.103 0.000 1.121 158 W CA -0.577 56.805 57.345 0.061 0.000 1.909 158 W CB -0.028 29.446 29.460 0.023 0.000 1.065 158 W HN 0.719 nan 8.180 nan 0.000 0.714 159 D N 0.800 121.318 120.400 0.197 0.000 2.190 159 D HA -0.209 4.430 4.640 -0.001 0.000 0.200 159 D C 2.208 178.578 176.300 0.115 0.000 0.992 159 D CA 1.606 55.687 54.000 0.136 0.000 0.854 159 D CB -0.492 40.345 40.800 0.063 0.000 0.936 159 D HN 0.214 nan 8.370 nan 0.000 0.462 160 A N -0.675 122.209 122.820 0.107 0.000 2.121 160 A HA -0.137 4.182 4.320 -0.001 0.000 0.218 160 A C 1.339 178.798 177.584 -0.207 0.000 1.154 160 A CA 0.880 52.877 52.037 -0.068 0.000 0.679 160 A CB -0.478 18.428 19.000 -0.156 0.000 0.795 160 A HN 0.293 nan 8.150 nan 0.000 0.458 161 Y N -0.612 119.754 120.300 0.110 0.000 2.444 161 Y HA 0.217 4.766 4.550 -0.002 0.000 0.252 161 Y C 0.403 176.334 175.900 0.052 0.000 1.091 161 Y CA -0.146 58.010 58.100 0.092 0.000 1.276 161 Y CB 0.442 38.994 38.460 0.154 0.000 1.170 161 Y HN 0.042 nan 8.280 nan 0.000 0.517 162 K N 1.927 122.441 120.400 0.189 0.000 2.312 162 K HA 0.148 4.467 4.320 -0.001 0.000 0.287 162 K C -0.080 176.556 176.600 0.060 0.000 1.062 162 K CA 0.292 56.643 56.287 0.106 0.000 0.934 162 K CB 0.406 32.966 32.500 0.101 0.000 1.027 162 K HN 0.255 nan 8.250 nan 0.000 0.478 163 N N 0.371 119.095 118.700 0.040 0.000 2.490 163 N HA -0.143 4.596 4.740 -0.001 0.000 0.144 163 N C 0.120 175.638 175.510 0.013 0.000 1.661 163 N CA 0.312 53.373 53.050 0.018 0.000 3.258 163 N CB -0.725 37.766 38.487 0.007 0.000 1.495 163 N HN 0.277 nan 8.380 nan 0.000 1.121 164 L N 0.000 121.237 121.223 0.024 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 164 L CA 0.000 54.854 54.840 0.024 0.000 0.813 164 L CB 0.000 42.084 42.059 0.041 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502