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 1dyd_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRCALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA LNLAKSRWYN 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 0.000 175.802 176.300 -0.830 0.000 1.140 1 M CA 0.000 54.803 55.300 -0.829 0.000 0.988 1 M CB 0.000 31.712 32.600 -1.479 0.000 1.302 2 N N 2.703 121.044 118.700 -0.599 0.000 2.831 2 N HA 0.528 5.267 4.740 -0.001 0.000 0.276 2 N C 0.030 175.375 175.510 -0.274 0.000 1.416 2 N CA -0.864 51.998 53.050 -0.313 0.000 0.799 2 N CB 0.412 38.855 38.487 -0.073 0.000 1.554 2 N HN 0.615 nan 8.380 nan 0.000 0.541 3 I N -0.405 120.089 120.570 -0.128 0.000 2.208 3 I HA -0.062 4.107 4.170 -0.001 0.000 0.245 3 I C 1.180 177.107 176.117 -0.318 0.000 1.097 3 I CA 1.399 62.564 61.300 -0.225 0.000 1.363 3 I CB -0.580 37.245 38.000 -0.292 0.000 1.051 3 I HN 0.600 nan 8.210 nan 0.000 0.413 4 F N 0.727 120.568 119.950 -0.182 0.000 2.146 4 F HA -0.141 4.386 4.527 -0.001 0.000 0.298 4 F C 2.501 178.313 175.800 0.019 0.000 1.096 4 F CA 1.619 59.527 58.000 -0.155 0.000 1.275 4 F CB -0.704 38.157 39.000 -0.230 0.000 1.008 4 F HN 0.096 nan 8.300 nan 0.000 0.480 5 E N -0.213 120.037 120.200 0.084 0.000 2.150 5 E HA -0.229 4.120 4.350 -0.001 0.000 0.193 5 E C 2.209 178.758 176.600 -0.084 0.000 0.985 5 E CA 1.031 57.425 56.400 -0.010 0.000 0.814 5 E CB -0.210 29.411 29.700 -0.131 0.000 0.752 5 E HN 0.395 nan 8.360 nan 0.000 0.466 6 M N 0.487 119.957 119.600 -0.217 0.000 2.067 6 M HA -0.173 4.306 4.480 -0.001 0.000 0.260 6 M C 2.030 178.269 176.300 -0.101 0.000 1.069 6 M CA 1.502 56.604 55.300 -0.331 0.000 1.117 6 M CB 0.036 32.389 32.600 -0.411 0.000 1.334 6 M HN 0.137 nan 8.290 nan 0.000 0.407 7 L N -0.362 120.826 121.223 -0.058 0.000 2.141 7 L HA -0.180 4.159 4.340 -0.001 0.000 0.209 7 L C 2.577 179.442 176.870 -0.008 0.000 1.094 7 L CA 0.948 55.762 54.840 -0.043 0.000 0.763 7 L CB -0.590 41.360 42.059 -0.182 0.000 0.908 7 L HN 0.320 nan 8.230 nan 0.000 0.437 8 R N 0.886 121.429 120.500 0.072 0.000 2.120 8 R HA -0.135 4.204 4.340 -0.001 0.000 0.234 8 R C 1.984 178.291 176.300 0.012 0.000 1.123 8 R CA 1.582 57.676 56.100 -0.011 0.000 0.975 8 R CB -0.471 29.880 30.300 0.086 0.000 0.866 8 R HN 0.285 nan 8.270 nan 0.000 0.446 9 I N 0.259 120.867 120.570 0.064 0.000 2.286 9 I HA -0.201 3.968 4.170 -0.001 0.000 0.245 9 I C 1.394 177.579 176.117 0.113 0.000 1.104 9 I CA 1.423 62.787 61.300 0.106 0.000 1.397 9 I CB -0.248 37.871 38.000 0.200 0.000 1.072 9 I HN 0.172 nan 8.210 nan 0.000 0.417 10 D N 0.302 120.792 120.400 0.150 0.000 2.183 10 D HA -0.109 4.530 4.640 -0.001 0.000 0.203 10 D C 2.057 178.416 176.300 0.097 0.000 0.969 10 D CA 1.001 55.086 54.000 0.142 0.000 0.842 10 D CB 0.048 40.969 40.800 0.202 0.000 0.957 10 D HN 0.334 nan 8.370 nan 0.000 0.484 11 E N -0.138 120.102 120.200 0.066 0.000 2.340 11 E HA 0.244 4.593 4.350 -0.001 0.000 0.198 11 E C 1.329 177.945 176.600 0.026 0.000 0.961 11 E CA 0.486 56.934 56.400 0.080 0.000 0.905 11 E CB 0.821 30.579 29.700 0.097 0.000 0.884 11 E HN 0.165 nan 8.360 nan 0.000 0.491 12 G N 1.654 110.441 108.800 -0.022 0.000 2.828 12 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.463 12 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.463 12 G C -1.047 173.811 174.900 -0.071 0.000 1.394 12 G CA -0.171 44.898 45.100 -0.053 0.000 0.862 12 G HN 0.162 nan 8.290 nan 0.000 0.540 13 L N 0.006 121.185 121.223 -0.073 0.000 2.410 13 L HA 0.926 5.265 4.340 -0.001 0.000 0.270 13 L C -0.118 176.722 176.870 -0.050 0.000 0.983 13 L CA -0.782 54.027 54.840 -0.052 0.000 0.822 13 L CB 1.765 43.798 42.059 -0.043 0.000 1.285 13 L HN 0.838 nan 8.230 nan 0.000 0.409 14 R N 5.840 126.342 120.500 0.002 0.000 2.533 14 R HA 0.444 4.783 4.340 -0.001 0.000 0.288 14 R C -0.267 176.092 176.300 0.097 0.000 1.039 14 R CA -0.696 55.410 56.100 0.011 0.000 0.909 14 R CB 1.745 31.985 30.300 -0.100 0.000 1.195 14 R HN 0.706 nan 8.270 nan 0.000 0.438 15 L N 1.155 122.418 121.223 0.067 0.000 2.592 15 L HA 0.199 4.538 4.340 -0.001 0.000 0.227 15 L C 0.377 177.297 176.870 0.083 0.000 1.127 15 L CA 0.430 55.311 54.840 0.069 0.000 0.884 15 L CB -0.193 41.889 42.059 0.040 0.000 1.065 15 L HN 0.371 nan 8.230 nan 0.000 0.457 16 K N 0.737 121.208 120.400 0.117 0.000 2.422 16 K HA 0.441 4.760 4.320 -0.001 0.000 0.251 16 K C -0.290 176.433 176.600 0.205 0.000 0.933 16 K CA -0.587 55.773 56.287 0.122 0.000 0.798 16 K CB 1.714 34.267 32.500 0.088 0.000 1.238 16 K HN -0.125 nan 8.250 nan 0.000 0.428 17 I N 5.090 125.751 120.570 0.152 0.000 2.948 17 I HA -0.053 4.116 4.170 -0.001 0.000 0.303 17 I C -0.078 176.197 176.117 0.264 0.000 1.224 17 I CA 0.724 62.114 61.300 0.149 0.000 1.442 17 I CB -0.174 37.860 38.000 0.057 0.000 1.328 17 I HN 0.706 nan 8.210 nan 0.000 0.578 18 Y N 3.960 124.362 120.300 0.169 0.000 2.744 18 Y HA 0.611 5.160 4.550 -0.001 0.000 0.330 18 Y C -1.440 174.554 175.900 0.157 0.000 1.263 18 Y CA -1.599 56.589 58.100 0.146 0.000 1.065 18 Y CB 0.966 39.477 38.460 0.085 0.000 1.306 18 Y HN 0.271 nan 8.280 nan 0.000 0.459 19 K N 2.117 122.658 120.400 0.236 0.000 2.206 19 K HA 0.256 4.575 4.320 -0.001 0.000 0.264 19 K C -0.970 175.730 176.600 0.166 0.000 0.967 19 K CA -0.877 55.419 56.287 0.017 0.000 0.844 19 K CB 1.261 33.715 32.500 -0.078 0.000 1.099 19 K HN 0.806 nan 8.250 nan 0.000 0.441 20 D N 0.650 121.053 120.400 0.004 0.000 2.380 20 D HA -0.096 4.543 4.640 -0.001 0.000 0.254 20 D C 1.213 177.541 176.300 0.045 0.000 1.288 20 D CA -0.094 53.980 54.000 0.122 0.000 1.008 20 D CB 0.197 41.039 40.800 0.071 0.000 1.099 20 D HN 0.558 nan 8.370 nan 0.000 0.537 21 T N -2.832 111.750 114.554 0.047 0.000 2.881 21 T HA -0.135 4.214 4.350 -0.001 0.000 0.270 21 T C 1.083 175.726 174.700 -0.096 0.000 1.068 21 T CA 0.920 63.016 62.100 -0.007 0.000 1.131 21 T CB -0.263 68.613 68.868 0.013 0.000 0.871 21 T HN 0.398 nan 8.240 nan 0.000 0.479 22 E N 0.737 120.821 120.200 -0.193 0.000 2.479 22 E HA 0.243 4.592 4.350 -0.001 0.000 0.193 22 E C 1.642 177.869 176.600 -0.622 0.000 1.049 22 E CA 0.593 56.747 56.400 -0.411 0.000 0.870 22 E CB 0.175 29.511 29.700 -0.608 0.000 0.944 22 E HN 0.761 nan 8.360 nan 0.000 0.492 23 G N 0.921 109.463 108.800 -0.430 0.000 2.176 23 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.232 23 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.232 23 G C -0.186 174.502 174.900 -0.353 0.000 0.986 23 G CA -0.023 44.855 45.100 -0.371 0.000 0.643 23 G HN 0.149 nan 8.290 nan 0.000 0.522 24 Y N -0.387 119.807 120.300 -0.176 0.000 2.376 24 Y HA 0.677 5.226 4.550 -0.002 0.000 0.325 24 Y C 0.614 176.371 175.900 -0.240 0.000 1.199 24 Y CA -2.091 55.877 58.100 -0.220 0.000 1.206 24 Y CB 0.416 38.807 38.460 -0.114 0.000 1.229 24 Y HN 0.108 nan 8.280 nan 0.000 0.480 25 Y N 1.190 121.536 120.300 0.078 0.000 2.569 25 Y HA 0.267 4.816 4.550 -0.001 0.000 0.332 25 Y C 0.464 176.271 175.900 -0.156 0.000 1.120 25 Y CA -0.071 57.992 58.100 -0.061 0.000 1.416 25 Y CB -0.041 38.405 38.460 -0.024 0.000 1.210 25 Y HN 0.515 nan 8.280 nan 0.000 0.528 26 T N 4.737 119.165 114.554 -0.210 0.000 2.883 26 T HA 0.740 5.089 4.350 -0.001 0.000 0.296 26 T C -1.104 173.376 174.700 -0.367 0.000 1.117 26 T CA -0.737 61.132 62.100 -0.386 0.000 1.006 26 T CB 2.188 70.640 68.868 -0.693 0.000 1.191 26 T HN 0.501 nan 8.240 nan 0.000 0.508 27 I N -0.492 120.042 120.570 -0.060 0.000 3.093 27 I HA 0.566 4.735 4.170 -0.001 0.000 0.308 27 I C 0.653 176.919 176.117 0.248 0.000 1.303 27 I CA 0.236 61.627 61.300 0.150 0.000 0.975 27 I CB 1.623 39.697 38.000 0.124 0.000 1.286 27 I HN 0.904 nan 8.210 nan 0.000 0.459 28 G N 4.418 113.359 108.800 0.235 0.000 2.591 28 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.298 28 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.298 28 G C -0.075 174.906 174.900 0.136 0.000 1.195 28 G CA 0.480 45.673 45.100 0.155 0.000 0.989 28 G HN 0.735 nan 8.290 nan 0.000 0.551 29 I N 2.522 123.122 120.570 0.050 0.000 2.325 29 I HA 0.497 4.666 4.170 -0.001 0.000 0.285 29 I C 1.381 177.594 176.117 0.161 0.000 1.128 29 I CA 0.801 62.037 61.300 -0.107 0.000 1.261 29 I CB 0.352 37.908 38.000 -0.739 0.000 1.529 29 I HN 1.774 nan 8.210 nan 0.000 0.557 30 G N 2.651 111.611 108.800 0.267 0.000 2.179 30 G HA2 -0.357 3.603 3.960 -0.001 0.000 0.257 30 G HA3 -0.357 3.603 3.960 -0.001 0.000 0.257 30 G C 0.215 175.225 174.900 0.184 0.000 1.010 30 G CA 0.081 45.373 45.100 0.320 0.000 0.736 30 G HN 0.747 nan 8.290 nan 0.000 0.513 31 H N -0.269 118.865 119.070 0.107 0.000 3.067 31 H HA 0.511 5.066 4.556 -0.001 0.000 0.265 31 H C 0.734 176.048 175.328 -0.023 0.000 1.234 31 H CA -0.792 55.273 56.048 0.030 0.000 1.452 31 H CB 0.210 30.013 29.762 0.068 0.000 1.527 31 H HN 0.362 nan 8.280 nan 0.000 0.486 32 L N 5.572 126.545 121.223 -0.417 0.000 2.513 32 L HA 0.043 4.382 4.340 -0.001 0.000 0.272 32 L C -0.155 176.509 176.870 -0.345 0.000 1.187 32 L CA 0.526 55.186 54.840 -0.300 0.000 0.895 32 L CB 0.240 42.160 42.059 -0.232 0.000 1.147 32 L HN 0.842 nan 8.230 nan 0.000 0.483 33 L N 3.009 124.149 121.223 -0.137 0.000 2.262 33 L HA 0.261 4.600 4.340 -0.001 0.000 0.197 33 L C 0.813 177.648 176.870 -0.058 0.000 1.073 33 L CA 0.651 55.460 54.840 -0.051 0.000 0.800 33 L CB 0.028 42.107 42.059 0.034 0.000 0.987 33 L HN 0.761 nan 8.230 nan 0.000 0.470 34 T N -1.897 112.634 114.554 -0.038 0.000 2.840 34 T HA 0.235 4.584 4.350 -0.001 0.000 0.317 34 T C -0.221 174.389 174.700 -0.150 0.000 1.401 34 T CA -0.619 61.441 62.100 -0.067 0.000 1.028 34 T CB 1.795 70.666 68.868 0.005 0.000 1.317 34 T HN -0.022 nan 8.240 nan 0.000 0.495 35 K N 0.943 121.175 120.400 -0.281 0.000 2.379 35 K HA 0.174 4.493 4.320 -0.001 0.000 0.194 35 K C 0.923 177.444 176.600 -0.131 0.000 1.031 35 K CA -0.007 55.967 56.287 -0.523 0.000 1.037 35 K CB 0.314 32.426 32.500 -0.646 0.000 0.824 35 K HN 0.511 nan 8.250 nan 0.000 0.516 36 S N 1.822 117.516 115.700 -0.011 0.000 2.549 36 S HA 0.101 4.570 4.470 -0.001 0.000 0.283 36 S C -1.891 172.822 174.600 0.188 0.000 1.320 36 S CA -1.292 56.952 58.200 0.073 0.000 1.058 36 S CB 0.820 64.054 63.200 0.056 0.000 0.882 36 S HN -0.104 nan 8.310 nan 0.000 0.498 37 P HA 0.044 nan 4.420 nan 0.000 0.231 37 P C 0.072 177.565 177.300 0.322 0.000 1.158 37 P CA 0.511 63.726 63.100 0.191 0.000 0.763 37 P CB 0.016 31.780 31.700 0.108 0.000 0.805 38 S N -0.184 115.664 115.700 0.248 0.000 2.480 38 S HA 0.229 4.698 4.470 -0.001 0.000 0.286 38 S C 0.902 175.487 174.600 -0.025 0.000 1.180 38 S CA -0.739 57.551 58.200 0.150 0.000 1.075 38 S CB 0.409 63.642 63.200 0.056 0.000 0.996 38 S HN -0.115 nan 8.310 nan 0.000 0.487 39 L N 5.547 126.673 121.223 -0.162 0.000 2.275 39 L HA 0.078 4.417 4.340 -0.001 0.000 0.215 39 L C 1.708 178.383 176.870 -0.324 0.000 1.119 39 L CA 1.704 56.207 54.840 -0.562 0.000 0.790 39 L CB -0.517 41.367 42.059 -0.292 0.000 0.919 39 L HN 0.680 nan 8.230 nan 0.000 0.443 40 N N -0.207 118.400 118.700 -0.155 0.000 2.333 40 N HA -0.003 4.736 4.740 -0.001 0.000 0.178 40 N C 1.822 177.276 175.510 -0.092 0.000 1.018 40 N CA 1.154 54.142 53.050 -0.102 0.000 0.882 40 N CB -0.089 38.367 38.487 -0.052 0.000 0.984 40 N HN 0.482 nan 8.380 nan 0.000 0.434 41 A N 1.268 124.043 122.820 -0.076 0.000 1.933 41 A HA 0.010 4.329 4.320 -0.001 0.000 0.218 41 A C 2.368 179.908 177.584 -0.074 0.000 1.175 41 A CA 1.800 53.809 52.037 -0.048 0.000 0.628 41 A CB -0.618 18.378 19.000 -0.008 0.000 0.814 41 A HN 0.301 nan 8.150 nan 0.000 0.444 42 A N -0.228 122.497 122.820 -0.158 0.000 1.873 42 A HA -0.144 4.176 4.320 -0.001 0.000 0.215 42 A C 2.098 179.597 177.584 -0.141 0.000 1.186 42 A CA 1.884 53.808 52.037 -0.189 0.000 0.616 42 A CB -0.437 18.268 19.000 -0.492 0.000 0.823 42 A HN 0.491 nan 8.150 nan 0.000 0.442 43 K N -0.193 120.108 120.400 -0.165 0.000 2.209 43 K HA -0.098 4.221 4.320 -0.001 0.000 0.204 43 K C 2.392 178.957 176.600 -0.057 0.000 1.048 43 K CA 1.297 57.524 56.287 -0.100 0.000 0.940 43 K CB -0.112 32.332 32.500 -0.095 0.000 0.729 43 K HN 0.533 nan 8.250 nan 0.000 0.451 44 S N 0.671 116.339 115.700 -0.054 0.000 2.377 44 S HA -0.101 4.369 4.470 -0.001 0.000 0.223 44 S C 1.771 176.359 174.600 -0.019 0.000 1.030 44 S CA 0.839 59.020 58.200 -0.032 0.000 0.970 44 S CB -0.060 63.122 63.200 -0.029 0.000 0.830 44 S HN 0.155 nan 8.310 nan 0.000 0.473 45 E N 1.129 121.318 120.200 -0.019 0.000 2.110 45 E HA -0.101 4.248 4.350 -0.001 0.000 0.193 45 E C 2.065 178.675 176.600 0.016 0.000 0.988 45 E CA 0.957 57.358 56.400 0.002 0.000 0.804 45 E CB -0.675 29.028 29.700 0.004 0.000 0.745 45 E HN 0.528 nan 8.360 nan 0.000 0.458 46 L N 1.708 122.935 121.223 0.006 0.000 2.046 46 L HA -0.175 4.164 4.340 -0.001 0.000 0.208 46 L C 1.498 178.368 176.870 0.000 0.000 1.077 46 L CA 1.918 56.765 54.840 0.012 0.000 0.747 46 L CB -0.353 41.706 42.059 0.002 0.000 0.896 46 L HN -0.085 nan 8.230 nan 0.000 0.432 47 D N -0.570 119.826 120.400 -0.007 0.000 2.183 47 D HA -0.179 4.460 4.640 -0.001 0.000 0.203 47 D C 2.075 178.372 176.300 -0.005 0.000 0.969 47 D CA 1.055 55.051 54.000 -0.007 0.000 0.842 47 D CB -0.015 40.779 40.800 -0.010 0.000 0.957 47 D HN 0.418 nan 8.370 nan 0.000 0.484 48 K N 0.977 121.376 120.400 -0.001 0.000 2.009 48 K HA -0.139 4.181 4.320 -0.001 0.000 0.210 48 K C 2.027 178.630 176.600 0.004 0.000 1.049 48 K CA 1.453 57.742 56.287 0.002 0.000 0.929 48 K CB -0.053 32.450 32.500 0.005 0.000 0.714 48 K HN 0.003 nan 8.250 nan 0.000 0.440 49 A N 0.936 123.761 122.820 0.008 0.000 1.908 49 A HA -0.134 4.185 4.320 -0.001 0.000 0.218 49 A C 1.951 179.517 177.584 -0.029 0.000 1.181 49 A CA 1.458 53.493 52.037 -0.004 0.000 0.627 49 A CB -0.355 18.648 19.000 0.005 0.000 0.818 49 A HN 0.335 nan 8.150 nan 0.000 0.445 50 I N -1.957 118.599 120.570 -0.024 0.000 3.035 50 I HA 0.156 4.326 4.170 -0.001 0.000 0.271 50 I C 1.829 177.939 176.117 -0.012 0.000 1.190 50 I CA 1.198 62.484 61.300 -0.023 0.000 1.472 50 I CB -1.315 36.673 38.000 -0.019 0.000 1.116 50 I HN 0.537 nan 8.210 nan 0.000 0.443 51 G N 2.575 111.370 108.800 -0.009 0.000 2.132 51 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.234 51 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.234 51 G C 0.415 175.312 174.900 -0.005 0.000 0.989 51 G CA 0.463 45.560 45.100 -0.006 0.000 0.676 51 G HN 0.590 nan 8.290 nan 0.000 0.522 52 R N -1.808 118.689 120.500 -0.006 0.000 2.766 52 R HA 0.566 4.905 4.340 -0.001 0.000 0.270 52 R C -1.216 175.081 176.300 -0.005 0.000 1.035 52 R CA -0.962 55.135 56.100 -0.005 0.000 0.911 52 R CB 0.264 30.562 30.300 -0.004 0.000 1.243 52 R HN -0.004 nan 8.270 nan 0.000 0.460 53 N N -0.059 118.638 118.700 -0.005 0.000 2.402 53 N HA 0.218 4.957 4.740 -0.001 0.000 0.252 53 N C -0.322 175.185 175.510 -0.005 0.000 1.118 53 N CA -0.259 52.788 53.050 -0.006 0.000 0.945 53 N CB 0.904 39.388 38.487 -0.006 0.000 1.147 53 N HN 0.506 nan 8.380 nan 0.000 0.495 54 C N 1.322 120.619 119.300 -0.006 0.000 2.609 54 C HA 0.264 4.723 4.460 -0.001 0.000 0.305 54 C C 0.821 175.810 174.990 -0.003 0.000 1.319 54 C CA -0.290 58.726 59.018 -0.003 0.000 1.793 54 C CB -1.225 26.514 27.740 -0.002 0.000 2.260 54 C HN 0.946 nan 8.230 nan 0.000 0.535 55 N N 0.368 119.062 118.700 -0.009 0.000 2.671 55 N HA -0.111 4.628 4.740 -0.001 0.000 0.261 55 N C 0.649 176.154 175.510 -0.008 0.000 1.053 55 N CA 1.196 54.239 53.050 -0.011 0.000 0.732 55 N CB -1.260 37.223 38.487 -0.007 0.000 0.887 55 N HN 0.907 nan 8.380 nan 0.000 0.546 56 G N -1.457 107.335 108.800 -0.012 0.000 2.233 56 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.270 56 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.270 56 G C -0.016 174.896 174.900 0.020 0.000 1.011 56 G CA 0.647 45.746 45.100 -0.003 0.000 0.762 56 G HN 0.951 nan 8.290 nan 0.000 0.511 57 V N 1.029 120.954 119.914 0.018 0.000 2.760 57 V HA 0.771 4.891 4.120 -0.001 0.000 0.309 57 V C 0.321 176.429 176.094 0.024 0.000 1.077 57 V CA -0.415 61.901 62.300 0.027 0.000 0.910 57 V CB 2.093 33.929 31.823 0.022 0.000 1.008 57 V HN 0.705 nan 8.190 nan 0.000 0.424 58 I N 0.933 121.521 120.570 0.031 0.000 3.145 58 I HA 0.875 5.044 4.170 -0.001 0.000 0.313 58 I C 0.150 176.281 176.117 0.024 0.000 1.122 58 I CA -0.637 60.677 61.300 0.024 0.000 0.987 58 I CB 2.551 40.566 38.000 0.025 0.000 1.236 58 I HN 0.660 nan 8.210 nan 0.000 0.453 59 T N -0.889 113.676 114.554 0.019 0.000 2.881 59 T HA 0.304 4.653 4.350 -0.001 0.000 0.278 59 T C 0.785 175.499 174.700 0.023 0.000 0.982 59 T CA -0.455 61.656 62.100 0.018 0.000 0.989 59 T CB 1.743 70.618 68.868 0.012 0.000 1.058 59 T HN 0.891 nan 8.240 nan 0.000 0.529 60 K N 0.163 120.575 120.400 0.021 0.000 2.063 60 K HA -0.183 4.136 4.320 -0.001 0.000 0.208 60 K C 1.515 178.134 176.600 0.031 0.000 1.048 60 K CA 2.042 58.344 56.287 0.025 0.000 0.928 60 K CB -0.374 32.137 32.500 0.018 0.000 0.713 60 K HN 0.639 nan 8.250 nan 0.000 0.442 61 D N 0.486 120.900 120.400 0.023 0.000 2.123 61 D HA -0.146 4.493 4.640 -0.001 0.000 0.196 61 D C 1.695 178.013 176.300 0.029 0.000 0.992 61 D CA 1.261 55.274 54.000 0.022 0.000 0.833 61 D CB -0.025 40.782 40.800 0.011 0.000 0.954 61 D HN 0.341 nan 8.370 nan 0.000 0.455 62 E N 0.161 120.375 120.200 0.023 0.000 2.072 62 E HA -0.099 4.250 4.350 -0.001 0.000 0.191 62 E C 2.087 178.704 176.600 0.029 0.000 0.985 62 E CA 0.959 57.370 56.400 0.017 0.000 0.801 62 E CB -0.068 29.637 29.700 0.008 0.000 0.750 62 E HN 0.218 nan 8.360 nan 0.000 0.452 63 A N 1.159 124.006 122.820 0.044 0.000 1.933 63 A HA -0.250 4.069 4.320 -0.001 0.000 0.218 63 A C 1.888 179.548 177.584 0.127 0.000 1.175 63 A CA 1.535 53.612 52.037 0.066 0.000 0.628 63 A CB -0.354 18.680 19.000 0.056 0.000 0.814 63 A HN 0.169 nan 8.150 nan 0.000 0.444 64 E N -0.778 119.501 120.200 0.131 0.000 2.107 64 E HA -0.149 4.200 4.350 -0.001 0.000 0.191 64 E C 2.053 178.761 176.600 0.180 0.000 0.982 64 E CA 1.192 57.712 56.400 0.201 0.000 0.809 64 E CB -0.056 29.717 29.700 0.121 0.000 0.756 64 E HN 0.663 nan 8.360 nan 0.000 0.459 65 K N 1.037 121.498 120.400 0.102 0.000 2.057 65 K HA -0.121 4.198 4.320 -0.001 0.000 0.206 65 K C 2.010 178.671 176.600 0.101 0.000 1.050 65 K CA 0.901 57.232 56.287 0.074 0.000 0.935 65 K CB -0.027 32.492 32.500 0.033 0.000 0.715 65 K HN 0.042 nan 8.250 nan 0.000 0.439 66 L N 0.149 121.423 121.223 0.085 0.000 2.083 66 L HA -0.166 4.173 4.340 -0.001 0.000 0.209 66 L C 2.421 179.455 176.870 0.273 0.000 1.083 66 L CA 0.882 55.754 54.840 0.054 0.000 0.752 66 L CB -0.528 41.444 42.059 -0.145 0.000 0.899 66 L HN 0.233 nan 8.230 nan 0.000 0.433 67 F N 1.532 121.582 119.950 0.168 0.000 2.113 67 F HA -0.174 4.352 4.527 -0.001 0.000 0.297 67 F C 2.418 178.414 175.800 0.327 0.000 1.103 67 F CA 1.309 59.481 58.000 0.287 0.000 1.248 67 F CB -0.641 38.511 39.000 0.253 0.000 0.999 67 F HN 0.106 nan 8.300 nan 0.000 0.475 68 N N 0.739 119.616 118.700 0.295 0.000 2.061 68 N HA -0.228 4.511 4.740 -0.001 0.000 0.193 68 N C 1.839 177.457 175.510 0.179 0.000 1.030 68 N CA 1.876 55.039 53.050 0.189 0.000 0.856 68 N CB -0.701 37.832 38.487 0.075 0.000 1.023 68 N HN 0.506 nan 8.380 nan 0.000 0.424 69 Q N 0.264 120.164 119.800 0.166 0.000 2.084 69 Q HA -0.123 4.216 4.340 -0.001 0.000 0.202 69 Q C 1.161 177.260 176.000 0.165 0.000 0.978 69 Q CA 1.227 57.111 55.803 0.135 0.000 0.844 69 Q CB -0.065 28.735 28.738 0.104 0.000 0.898 69 Q HN 0.377 nan 8.270 nan 0.000 0.426 70 D N 0.022 120.578 120.400 0.260 0.000 2.117 70 D HA -0.111 4.528 4.640 -0.001 0.000 0.198 70 D C 2.015 178.492 176.300 0.296 0.000 0.982 70 D CA 0.915 55.083 54.000 0.280 0.000 0.828 70 D CB -0.179 40.842 40.800 0.369 0.000 0.967 70 D HN 0.051 nan 8.370 nan 0.000 0.464 71 V N 1.045 121.130 119.914 0.285 0.000 2.358 71 V HA -0.228 3.892 4.120 -0.001 0.000 0.246 71 V C 2.117 178.232 176.094 0.036 0.000 1.047 71 V CA 1.814 64.158 62.300 0.074 0.000 1.035 71 V CB -0.467 31.122 31.823 -0.390 0.000 0.658 71 V HN 0.090 nan 8.190 nan 0.000 0.452 72 D N 0.376 120.815 120.400 0.064 0.000 2.097 72 D HA -0.159 4.480 4.640 -0.001 0.000 0.195 72 D C 2.139 178.457 176.300 0.031 0.000 0.989 72 D CA 1.621 55.649 54.000 0.046 0.000 0.827 72 D CB -0.186 40.652 40.800 0.063 0.000 0.966 72 D HN 0.351 nan 8.370 nan 0.000 0.456 73 A N 0.421 123.271 122.820 0.050 0.000 1.908 73 A HA -0.005 4.314 4.320 -0.001 0.000 0.218 73 A C 2.362 179.953 177.584 0.011 0.000 1.181 73 A CA 2.309 54.362 52.037 0.028 0.000 0.627 73 A CB -1.100 17.922 19.000 0.036 0.000 0.818 73 A HN 0.339 nan 8.150 nan 0.000 0.445 74 A N -0.609 122.235 122.820 0.039 0.000 1.877 74 A HA -0.015 4.305 4.320 -0.001 0.000 0.216 74 A C 2.258 179.828 177.584 -0.024 0.000 1.186 74 A CA 1.844 53.901 52.037 0.033 0.000 0.620 74 A CB -1.017 18.059 19.000 0.126 0.000 0.822 74 A HN 0.390 nan 8.150 nan 0.000 0.443 75 V N 0.071 119.961 119.914 -0.040 0.000 2.295 75 V HA -0.281 3.838 4.120 -0.001 0.000 0.246 75 V C 2.667 178.679 176.094 -0.137 0.000 1.049 75 V CA 2.320 64.552 62.300 -0.114 0.000 1.024 75 V CB -0.824 30.951 31.823 -0.080 0.000 0.648 75 V HN 0.529 nan 8.190 nan 0.000 0.447 76 R N 0.011 120.466 120.500 -0.075 0.000 2.105 76 R HA -0.121 4.218 4.340 -0.001 0.000 0.239 76 R C 2.443 178.699 176.300 -0.074 0.000 1.135 76 R CA 1.444 57.504 56.100 -0.068 0.000 0.967 76 R CB -0.830 29.449 30.300 -0.035 0.000 0.861 76 R HN 0.608 nan 8.270 nan 0.000 0.442 77 G N 1.147 109.910 108.800 -0.062 0.000 2.418 77 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.217 77 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.217 77 G C 1.448 176.302 174.900 -0.076 0.000 1.158 77 G CA 0.500 45.566 45.100 -0.056 0.000 0.771 77 G HN 0.164 nan 8.290 nan 0.000 0.545 78 I N 0.352 120.853 120.570 -0.115 0.000 2.226 78 I HA -0.146 4.024 4.170 -0.001 0.000 0.245 78 I C 2.656 178.678 176.117 -0.157 0.000 1.100 78 I CA 0.765 61.977 61.300 -0.146 0.000 1.374 78 I CB -0.136 37.706 38.000 -0.262 0.000 1.057 78 I HN 0.130 nan 8.210 nan 0.000 0.413 79 L N -0.180 120.927 121.223 -0.194 0.000 2.131 79 L HA -0.164 4.175 4.340 -0.001 0.000 0.210 79 L C 2.487 179.313 176.870 -0.074 0.000 1.092 79 L CA 1.176 55.928 54.840 -0.147 0.000 0.759 79 L CB -0.463 41.506 42.059 -0.149 0.000 0.903 79 L HN 0.154 nan 8.230 nan 0.000 0.435 80 R N -0.470 119.992 120.500 -0.063 0.000 2.300 80 R HA 0.048 4.387 4.340 -0.001 0.000 0.199 80 R C 0.578 176.860 176.300 -0.029 0.000 0.920 80 R CA -0.111 55.967 56.100 -0.038 0.000 1.046 80 R CB 0.089 30.368 30.300 -0.035 0.000 0.984 80 R HN 0.253 nan 8.270 nan 0.000 0.493 81 N N 0.260 118.940 118.700 -0.034 0.000 2.426 81 N HA 0.082 4.821 4.740 -0.001 0.000 0.275 81 N C 0.310 175.814 175.510 -0.009 0.000 1.019 81 N CA 0.122 53.160 53.050 -0.021 0.000 0.941 81 N CB 1.849 40.322 38.487 -0.023 0.000 1.123 81 N HN -0.010 nan 8.380 nan 0.000 0.486 82 A N 4.075 126.893 122.820 -0.003 0.000 2.067 82 A HA -0.088 4.232 4.320 -0.001 0.000 0.219 82 A C 1.867 179.456 177.584 0.009 0.000 1.158 82 A CA 1.345 53.384 52.037 0.003 0.000 0.661 82 A CB 0.010 19.011 19.000 0.003 0.000 0.801 82 A HN 0.731 nan 8.150 nan 0.000 0.452 83 K N -0.876 119.530 120.400 0.009 0.000 2.284 83 K HA 0.317 4.636 4.320 -0.001 0.000 0.198 83 K C 1.583 178.197 176.600 0.023 0.000 1.048 83 K CA 0.378 56.674 56.287 0.015 0.000 0.987 83 K CB -0.012 32.497 32.500 0.015 0.000 0.800 83 K HN 0.451 nan 8.250 nan 0.000 0.486 84 L N 0.197 121.432 121.223 0.020 0.000 2.168 84 L HA 0.045 4.385 4.340 -0.001 0.000 0.203 84 L C 2.288 179.197 176.870 0.065 0.000 1.078 84 L CA 0.648 55.510 54.840 0.036 0.000 0.780 84 L CB -0.283 41.783 42.059 0.012 0.000 0.939 84 L HN 0.068 nan 8.230 nan 0.000 0.451 85 K N 0.785 121.206 120.400 0.035 0.000 2.034 85 K HA -0.214 4.105 4.320 -0.001 0.000 0.214 85 K C -0.540 176.125 176.600 0.108 0.000 1.051 85 K CA 2.112 58.430 56.287 0.051 0.000 0.931 85 K CB -0.875 31.635 32.500 0.016 0.000 0.715 85 K HN 0.162 nan 8.250 nan 0.000 0.446 86 P HA -0.126 nan 4.420 nan 0.000 0.216 86 P C 1.502 178.855 177.300 0.089 0.000 1.153 86 P CA 1.091 64.234 63.100 0.072 0.000 0.848 86 P CB -0.032 31.694 31.700 0.043 0.000 0.787 87 V N -1.185 118.787 119.914 0.097 0.000 2.270 87 V HA -0.267 3.852 4.120 -0.001 0.000 0.245 87 V C 2.451 178.635 176.094 0.150 0.000 1.043 87 V CA 1.737 64.098 62.300 0.102 0.000 1.014 87 V CB -1.643 30.231 31.823 0.085 0.000 0.645 87 V HN -0.013 nan 8.190 nan 0.000 0.447 88 Y N 1.627 121.958 120.300 0.051 0.000 2.114 88 Y HA -0.292 4.256 4.550 -0.003 0.000 0.282 88 Y C 2.468 178.398 175.900 0.050 0.000 1.165 88 Y CA 2.207 60.340 58.100 0.055 0.000 1.148 88 Y CB -0.325 38.158 38.460 0.038 0.000 0.972 88 Y HN 0.321 nan 8.280 nan 0.000 0.504 89 D N -0.840 119.699 120.400 0.231 0.000 2.178 89 D HA -0.166 4.473 4.640 -0.001 0.000 0.201 89 D C 2.325 178.656 176.300 0.052 0.000 0.980 89 D CA 1.604 55.683 54.000 0.132 0.000 0.842 89 D CB -0.496 40.376 40.800 0.120 0.000 0.948 89 D HN 0.493 nan 8.370 nan 0.000 0.472 90 S N -0.427 115.307 115.700 0.056 0.000 2.522 90 S HA 0.007 4.476 4.470 -0.001 0.000 0.227 90 S C 1.020 175.654 174.600 0.056 0.000 0.986 90 S CA -0.085 58.145 58.200 0.049 0.000 0.929 90 S CB -0.151 63.080 63.200 0.052 0.000 0.769 90 S HN 0.091 nan 8.310 nan 0.000 0.529 91 L N 2.766 123.995 121.223 0.009 0.000 2.399 91 L HA 0.407 4.746 4.340 -0.001 0.000 0.265 91 L C 0.515 177.340 176.870 -0.074 0.000 1.089 91 L CA -1.009 53.834 54.840 0.006 0.000 0.802 91 L CB 0.659 42.696 42.059 -0.038 0.000 1.180 91 L HN 0.366 nan 8.230 nan 0.000 0.454 92 D N 1.051 121.413 120.400 -0.063 0.000 2.398 92 D HA 0.083 4.722 4.640 -0.001 0.000 0.247 92 D C 0.801 177.000 176.300 -0.168 0.000 1.227 92 D CA -0.114 53.825 54.000 -0.103 0.000 0.980 92 D CB 1.407 42.146 40.800 -0.101 0.000 1.106 92 D HN 0.574 nan 8.370 nan 0.000 0.493 93 A N 0.800 123.537 122.820 -0.138 0.000 1.917 93 A HA -0.150 4.169 4.320 -0.001 0.000 0.219 93 A C 2.389 179.861 177.584 -0.186 0.000 1.182 93 A CA 1.964 53.924 52.037 -0.129 0.000 0.633 93 A CB -0.986 17.987 19.000 -0.045 0.000 0.819 93 A HN 0.459 nan 8.150 nan 0.000 0.448 94 V N -0.045 119.694 119.914 -0.291 0.000 2.270 94 V HA -0.262 3.857 4.120 -0.001 0.000 0.245 94 V C 2.575 178.352 176.094 -0.529 0.000 1.043 94 V CA 2.219 64.188 62.300 -0.552 0.000 1.014 94 V CB -0.893 30.444 31.823 -0.809 0.000 0.645 94 V HN 0.537 nan 8.190 nan 0.000 0.447 95 R N -0.253 119.999 120.500 -0.413 0.000 2.152 95 R HA -0.094 4.245 4.340 -0.001 0.000 0.232 95 R C 2.499 178.656 176.300 -0.239 0.000 1.117 95 R CA 1.085 56.985 56.100 -0.334 0.000 0.981 95 R CB -0.354 29.832 30.300 -0.190 0.000 0.870 95 R HN 0.470 nan 8.270 nan 0.000 0.451 96 R N 0.019 120.365 120.500 -0.258 0.000 2.096 96 R HA -0.120 4.219 4.340 -0.001 0.000 0.235 96 R C 2.330 178.559 176.300 -0.118 0.000 1.127 96 R CA 1.494 57.419 56.100 -0.293 0.000 0.968 96 R CB -0.367 29.634 30.300 -0.497 0.000 0.861 96 R HN 0.259 nan 8.270 nan 0.000 0.440 97 C N -0.204 119.000 119.300 -0.160 0.000 2.425 97 C HA -0.065 4.394 4.460 -0.001 0.000 0.277 97 C C 2.864 177.760 174.990 -0.157 0.000 1.280 97 C CA 0.729 59.691 59.018 -0.093 0.000 1.744 97 C CB -0.893 26.846 27.740 -0.002 0.000 1.989 97 C HN 0.591 nan 8.230 nan 0.000 0.491 98 A N -0.026 122.583 122.820 -0.352 0.000 1.930 98 A HA -0.124 4.195 4.320 -0.001 0.000 0.217 98 A C 2.023 179.425 177.584 -0.304 0.000 1.175 98 A CA 1.523 53.238 52.037 -0.537 0.000 0.627 98 A CB -0.575 17.644 19.000 -1.303 0.000 0.815 98 A HN 0.493 nan 8.150 nan 0.000 0.443 99 L N -0.080 121.103 121.223 -0.067 0.000 2.093 99 L HA -0.039 4.300 4.340 -0.001 0.000 0.208 99 L C 2.176 179.116 176.870 0.117 0.000 1.085 99 L CA 1.555 56.522 54.840 0.211 0.000 0.755 99 L CB -0.363 41.891 42.059 0.324 0.000 0.904 99 L HN 0.430 nan 8.230 nan 0.000 0.435 100 I N -0.405 120.226 120.570 0.102 0.000 2.286 100 I HA -0.280 3.889 4.170 -0.001 0.000 0.248 100 I C 2.344 178.502 176.117 0.067 0.000 1.115 100 I CA 1.153 62.503 61.300 0.083 0.000 1.392 100 I CB -0.609 37.424 38.000 0.055 0.000 1.065 100 I HN 0.432 nan 8.210 nan 0.000 0.418 101 N N 1.588 120.302 118.700 0.023 0.000 2.043 101 N HA -0.206 4.533 4.740 -0.001 0.000 0.193 101 N C 1.958 177.546 175.510 0.130 0.000 1.037 101 N CA 1.860 54.944 53.050 0.057 0.000 0.851 101 N CB -0.116 38.392 38.487 0.036 0.000 1.027 101 N HN 0.283 nan 8.380 nan 0.000 0.422 102 M N -0.069 119.560 119.600 0.050 0.000 2.159 102 M HA -0.118 4.361 4.480 -0.001 0.000 0.263 102 M C 2.207 178.474 176.300 -0.055 0.000 1.063 102 M CA 0.997 56.245 55.300 -0.087 0.000 1.110 102 M CB -0.119 32.291 32.600 -0.317 0.000 1.374 102 M HN -0.050 nan 8.290 nan 0.000 0.411 103 V N -0.285 119.636 119.914 0.012 0.000 2.453 103 V HA -0.232 3.887 4.120 -0.001 0.000 0.247 103 V C 2.097 178.240 176.094 0.082 0.000 1.048 103 V CA 1.625 63.934 62.300 0.015 0.000 1.049 103 V CB -0.705 31.128 31.823 0.017 0.000 0.672 103 V HN 0.366 nan 8.190 nan 0.000 0.457 104 F N 0.654 120.604 119.950 -0.001 0.000 2.134 104 F HA -0.237 4.289 4.527 -0.002 0.000 0.299 104 F C 2.549 178.377 175.800 0.047 0.000 1.097 104 F CA 2.368 60.389 58.000 0.035 0.000 1.264 104 F CB -0.103 38.936 39.000 0.065 0.000 1.001 104 F HN 0.119 nan 8.300 nan 0.000 0.479 105 Q N 0.110 120.078 119.800 0.281 0.000 2.020 105 Q HA -0.171 4.169 4.340 -0.001 0.000 0.198 105 Q C 1.972 178.016 176.000 0.074 0.000 0.974 105 Q CA 1.982 57.911 55.803 0.210 0.000 0.829 105 Q CB -0.100 28.809 28.738 0.285 0.000 0.894 105 Q HN 0.599 nan 8.270 nan 0.000 0.433 106 M N -1.929 117.675 119.600 0.005 0.000 2.333 106 M HA 0.391 4.870 4.480 -0.001 0.000 0.257 106 M C 0.497 176.776 176.300 -0.035 0.000 1.078 106 M CA 0.471 55.760 55.300 -0.018 0.000 1.005 106 M CB 1.036 33.594 32.600 -0.068 0.000 1.444 106 M HN 0.138 nan 8.290 nan 0.000 0.496 107 G N 2.155 110.924 108.800 -0.051 0.000 2.787 107 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.685 107 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.685 107 G C -0.013 174.858 174.900 -0.048 0.000 1.437 107 G CA 0.147 45.216 45.100 -0.053 0.000 0.872 107 G HN 0.625 nan 8.290 nan 0.000 0.566 108 E N -0.501 119.676 120.200 -0.040 0.000 2.077 108 E HA -0.137 4.212 4.350 -0.001 0.000 0.193 108 E C 2.519 179.107 176.600 -0.021 0.000 0.989 108 E CA 1.972 58.352 56.400 -0.033 0.000 0.800 108 E CB -0.213 29.468 29.700 -0.030 0.000 0.746 108 E HN 0.635 nan 8.360 nan 0.000 0.452 109 T N -0.071 114.476 114.554 -0.013 0.000 2.708 109 T HA -0.128 4.222 4.350 -0.001 0.000 0.266 109 T C 1.745 176.462 174.700 0.028 0.000 1.037 109 T CA 1.304 63.407 62.100 0.006 0.000 1.146 109 T CB -0.681 68.190 68.868 0.004 0.000 0.865 109 T HN 0.408 nan 8.240 nan 0.000 0.435 110 G N 0.971 109.787 108.800 0.026 0.000 2.421 110 G HA2 -0.162 3.797 3.960 -0.001 0.000 0.216 110 G HA3 -0.162 3.797 3.960 -0.001 0.000 0.216 110 G C 1.713 176.661 174.900 0.080 0.000 1.171 110 G CA 0.862 46.008 45.100 0.076 0.000 0.775 110 G HN 0.439 nan 8.290 nan 0.000 0.543 111 V N 1.586 121.448 119.914 -0.087 0.000 2.427 111 V HA -0.085 4.034 4.120 -0.001 0.000 0.248 111 V C 3.281 179.363 176.094 -0.019 0.000 1.051 111 V CA 1.778 63.947 62.300 -0.219 0.000 1.048 111 V CB -0.764 30.907 31.823 -0.254 0.000 0.666 111 V HN 0.457 nan 8.190 nan 0.000 0.456 112 A N 0.550 123.380 122.820 0.017 0.000 2.125 112 A HA -0.051 4.268 4.320 -0.001 0.000 0.219 112 A C 2.189 179.826 177.584 0.088 0.000 1.156 112 A CA 1.555 53.617 52.037 0.042 0.000 0.671 112 A CB -0.783 18.230 19.000 0.021 0.000 0.794 112 A HN 0.565 nan 8.150 nan 0.000 0.459 113 G N -2.135 106.755 108.800 0.151 0.000 2.920 113 G HA2 0.218 4.177 3.960 -0.001 0.000 0.208 113 G HA3 0.218 4.177 3.960 -0.001 0.000 0.208 113 G C 0.197 175.219 174.900 0.203 0.000 1.159 113 G CA -0.102 45.089 45.100 0.150 0.000 0.784 113 G HN 0.337 nan 8.290 nan 0.000 0.535 114 F N 1.983 121.911 119.950 -0.036 0.000 2.871 114 F HA 0.267 4.792 4.527 -0.003 0.000 0.317 114 F C 1.932 177.709 175.800 -0.039 0.000 1.193 114 F CA -0.949 57.028 58.000 -0.038 0.000 1.311 114 F CB -0.540 38.422 39.000 -0.063 0.000 1.380 114 F HN -0.084 nan 8.300 nan 0.000 0.557 115 T N -0.070 114.539 114.554 0.092 0.000 2.594 115 T HA -0.304 4.045 4.350 -0.001 0.000 0.266 115 T C 2.024 176.739 174.700 0.024 0.000 1.070 115 T CA 2.173 64.297 62.100 0.041 0.000 1.166 115 T CB -0.087 68.790 68.868 0.015 0.000 0.862 115 T HN 0.361 nan 8.240 nan 0.000 0.436 116 N N 0.868 119.575 118.700 0.011 0.000 2.142 116 N HA -0.027 4.712 4.740 -0.001 0.000 0.186 116 N C 2.241 177.750 175.510 -0.002 0.000 1.023 116 N CA 1.174 54.221 53.050 -0.004 0.000 0.852 116 N CB -0.612 37.864 38.487 -0.019 0.000 0.998 116 N HN 0.314 nan 8.380 nan 0.000 0.424 117 S N 1.626 117.344 115.700 0.029 0.000 2.368 117 S HA 0.009 4.478 4.470 -0.001 0.000 0.225 117 S C 2.200 176.780 174.600 -0.034 0.000 1.030 117 S CA 0.679 58.890 58.200 0.019 0.000 0.999 117 S CB -0.346 62.918 63.200 0.106 0.000 0.844 117 S HN 0.239 nan 8.310 nan 0.000 0.459 118 L N 1.000 122.219 121.223 -0.007 0.000 2.083 118 L HA -0.107 4.232 4.340 -0.001 0.000 0.209 118 L C 2.762 179.612 176.870 -0.035 0.000 1.083 118 L CA 1.292 56.115 54.840 -0.029 0.000 0.752 118 L CB -0.472 41.590 42.059 0.004 0.000 0.899 118 L HN 0.259 nan 8.230 nan 0.000 0.433 119 R N 0.472 120.955 120.500 -0.029 0.000 2.092 119 R HA -0.130 4.209 4.340 -0.001 0.000 0.231 119 R C 2.292 178.549 176.300 -0.070 0.000 1.119 119 R CA 1.351 57.427 56.100 -0.041 0.000 0.970 119 R CB -0.082 30.198 30.300 -0.032 0.000 0.864 119 R HN 0.324 nan 8.270 nan 0.000 0.440 120 M N 0.234 119.788 119.600 -0.077 0.000 2.254 120 M HA -0.086 4.393 4.480 -0.001 0.000 0.265 120 M C 2.116 178.318 176.300 -0.164 0.000 1.066 120 M CA 1.245 56.476 55.300 -0.115 0.000 1.123 120 M CB -0.110 32.437 32.600 -0.088 0.000 1.388 120 M HN 0.121 nan 8.290 nan 0.000 0.425 121 L N 0.056 121.210 121.223 -0.114 0.000 2.056 121 L HA -0.202 4.137 4.340 -0.001 0.000 0.207 121 L C 2.741 179.547 176.870 -0.107 0.000 1.078 121 L CA 1.424 56.224 54.840 -0.068 0.000 0.749 121 L CB -0.686 41.354 42.059 -0.032 0.000 0.901 121 L HN 0.369 nan 8.230 nan 0.000 0.433 122 Q N 0.148 119.906 119.800 -0.071 0.000 2.135 122 Q HA -0.266 4.074 4.340 -0.001 0.000 0.204 122 Q C 2.028 177.953 176.000 -0.124 0.000 0.981 122 Q CA 1.622 57.392 55.803 -0.054 0.000 0.856 122 Q CB 0.014 28.736 28.738 -0.027 0.000 0.902 122 Q HN 0.522 nan 8.270 nan 0.000 0.425 123 Q N -0.086 119.608 119.800 -0.176 0.000 2.482 123 Q HA -0.034 4.305 4.340 -0.001 0.000 0.209 123 Q C -0.313 175.457 176.000 -0.384 0.000 0.961 123 Q CA 0.473 56.145 55.803 -0.218 0.000 0.945 123 Q CB 0.265 28.895 28.738 -0.180 0.000 1.012 123 Q HN 0.265 nan 8.270 nan 0.000 0.515 124 K N -0.031 119.978 120.400 -0.652 0.000 3.160 124 K HA -0.207 4.113 4.320 -0.001 0.000 0.280 124 K C -0.574 175.200 176.600 -1.376 0.000 1.154 124 K CA 0.596 56.051 56.287 -1.386 0.000 0.822 124 K CB -1.245 30.743 32.500 -0.853 0.000 1.239 124 K HN 0.234 nan 8.250 nan 0.000 0.489 125 R N 0.425 120.444 120.500 -0.802 0.000 3.171 125 R HA 0.106 4.445 4.340 -0.001 0.000 0.241 125 R C 0.722 176.874 176.300 -0.248 0.000 1.421 125 R CA -0.376 55.455 56.100 -0.449 0.000 1.444 125 R CB -0.180 29.977 30.300 -0.238 0.000 1.247 125 R HN 0.256 nan 8.270 nan 0.000 0.636 126 W N 1.024 122.321 121.300 -0.005 0.000 2.298 126 W HA -0.271 4.389 4.660 0.000 0.000 0.328 126 W C 1.331 177.858 176.519 0.014 0.000 1.259 126 W CA 0.762 58.112 57.345 0.010 0.000 1.251 126 W CB -0.215 29.261 29.460 0.027 0.000 1.161 126 W HN 0.382 nan 8.180 nan 0.000 0.466 127 D N 0.139 120.670 120.400 0.219 0.000 2.104 127 D HA -0.187 4.452 4.640 -0.001 0.000 0.194 127 D C 1.795 178.141 176.300 0.077 0.000 0.994 127 D CA 1.962 56.038 54.000 0.126 0.000 0.830 127 D CB -0.628 40.225 40.800 0.088 0.000 0.959 127 D HN 0.358 nan 8.370 nan 0.000 0.452 128 E N 0.484 120.708 120.200 0.040 0.000 2.106 128 E HA -0.029 4.320 4.350 -0.001 0.000 0.192 128 E C 2.095 178.705 176.600 0.018 0.000 0.984 128 E CA 0.986 57.392 56.400 0.010 0.000 0.806 128 E CB -0.115 29.572 29.700 -0.023 0.000 0.750 128 E HN 0.230 nan 8.360 nan 0.000 0.458 129 A N 1.587 124.425 122.820 0.030 0.000 1.930 129 A HA -0.060 4.259 4.320 -0.001 0.000 0.217 129 A C 2.398 180.022 177.584 0.065 0.000 1.175 129 A CA 1.533 53.586 52.037 0.026 0.000 0.627 129 A CB -0.617 18.400 19.000 0.027 0.000 0.815 129 A HN 0.286 nan 8.150 nan 0.000 0.443 130 A N -0.137 122.747 122.820 0.108 0.000 1.898 130 A HA -0.012 4.307 4.320 -0.001 0.000 0.216 130 A C 2.139 179.765 177.584 0.068 0.000 1.181 130 A CA 1.439 53.554 52.037 0.130 0.000 0.620 130 A CB -0.574 18.514 19.000 0.145 0.000 0.819 130 A HN 0.469 nan 8.150 nan 0.000 0.442 131 L N -0.121 121.122 121.223 0.033 0.000 2.093 131 L HA -0.178 4.161 4.340 -0.001 0.000 0.208 131 L C 2.598 179.455 176.870 -0.021 0.000 1.085 131 L CA 1.462 56.295 54.840 -0.013 0.000 0.755 131 L CB -0.610 41.443 42.059 -0.010 0.000 0.904 131 L HN 0.558 nan 8.230 nan 0.000 0.435 132 N N 0.824 119.531 118.700 0.010 0.000 2.216 132 N HA -0.144 4.596 4.740 -0.001 0.000 0.183 132 N C 1.997 177.542 175.510 0.059 0.000 1.017 132 N CA 1.073 54.130 53.050 0.013 0.000 0.861 132 N CB 0.079 38.573 38.487 0.011 0.000 0.986 132 N HN 0.289 nan 8.380 nan 0.000 0.428 133 L N 0.961 122.269 121.223 0.141 0.000 2.131 133 L HA -0.103 4.236 4.340 -0.001 0.000 0.210 133 L C 2.535 179.591 176.870 0.310 0.000 1.092 133 L CA 1.189 56.233 54.840 0.340 0.000 0.759 133 L CB -0.376 41.945 42.059 0.436 0.000 0.903 133 L HN 0.165 nan 8.230 nan 0.000 0.435 134 A N -0.496 122.304 122.820 -0.034 0.000 2.121 134 A HA -0.133 4.186 4.320 -0.001 0.000 0.218 134 A C 1.373 178.742 177.584 -0.359 0.000 1.154 134 A CA 0.952 52.639 52.037 -0.583 0.000 0.679 134 A CB -0.293 18.183 19.000 -0.874 0.000 0.795 134 A HN 0.275 nan 8.150 nan 0.000 0.458 135 K N 1.630 121.967 120.400 -0.105 0.000 2.518 135 K HA 0.265 4.585 4.320 -0.001 0.000 0.244 135 K C -0.725 175.878 176.600 0.006 0.000 1.232 135 K CA 0.174 56.434 56.287 -0.045 0.000 1.189 135 K CB 0.013 32.482 32.500 -0.051 0.000 1.737 135 K HN 0.504 nan 8.250 nan 0.000 0.333 136 S N -1.221 114.542 115.700 0.106 0.000 2.570 136 S HA 0.288 4.757 4.470 -0.001 0.000 0.270 136 S C 0.512 175.249 174.600 0.228 0.000 1.149 136 S CA -1.175 57.104 58.200 0.132 0.000 0.837 136 S CB 1.938 65.337 63.200 0.332 0.000 1.124 136 S HN 0.449 nan 8.310 nan 0.000 0.465 137 R N -0.162 120.452 120.500 0.191 0.000 2.091 137 R HA -0.140 4.199 4.340 -0.001 0.000 0.238 137 R C 1.878 178.361 176.300 0.306 0.000 1.136 137 R CA 2.139 58.359 56.100 0.200 0.000 0.959 137 R CB -0.486 29.910 30.300 0.161 0.000 0.856 137 R HN 0.809 nan 8.270 nan 0.000 0.437 138 W N 0.621 122.054 121.300 0.221 0.000 2.304 138 W HA -0.326 4.334 4.660 0.000 0.000 0.315 138 W C 1.876 178.535 176.519 0.234 0.000 1.233 138 W CA 2.084 59.579 57.345 0.250 0.000 1.261 138 W CB -0.905 28.784 29.460 0.382 0.000 1.150 138 W HN 0.220 nan 8.180 nan 0.000 0.494 139 Y N 1.453 121.788 120.300 0.059 0.000 2.242 139 Y HA -0.166 4.384 4.550 -0.001 0.000 0.291 139 Y C 2.142 177.966 175.900 -0.126 0.000 1.137 139 Y CA 2.574 60.532 58.100 -0.237 0.000 1.181 139 Y CB -0.876 37.547 38.460 -0.061 0.000 0.989 139 Y HN 0.025 nan 8.280 nan 0.000 0.527 140 N N -0.579 118.205 118.700 0.139 0.000 2.188 140 N HA -0.183 4.556 4.740 -0.001 0.000 0.184 140 N C 1.652 177.134 175.510 -0.046 0.000 1.018 140 N CA 1.423 54.501 53.050 0.047 0.000 0.858 140 N CB -0.090 38.459 38.487 0.104 0.000 0.989 140 N HN 0.296 nan 8.380 nan 0.000 0.426 141 Q N -0.412 119.377 119.800 -0.018 0.000 2.096 141 Q HA 0.043 4.382 4.340 -0.001 0.000 0.197 141 Q C 0.532 176.475 176.000 -0.096 0.000 0.964 141 Q CA 1.162 56.947 55.803 -0.030 0.000 0.838 141 Q CB -0.290 28.470 28.738 0.037 0.000 0.906 141 Q HN 0.450 nan 8.270 nan 0.000 0.444 142 T N -1.895 112.552 114.554 -0.178 0.000 3.466 142 T HA 0.313 4.662 4.350 -0.001 0.000 0.297 142 T C -2.329 172.140 174.700 -0.386 0.000 1.640 142 T CA -1.593 60.380 62.100 -0.212 0.000 1.631 142 T CB 1.292 70.085 68.868 -0.125 0.000 0.928 142 T HN -0.088 nan 8.240 nan 0.000 0.688 143 P HA -0.099 nan 4.420 nan 0.000 0.215 143 P C 1.323 178.331 177.300 -0.487 0.000 1.153 143 P CA 1.107 63.805 63.100 -0.669 0.000 0.853 143 P CB 0.194 31.522 31.700 -0.619 0.000 0.788 144 N N -0.315 118.206 118.700 -0.299 0.000 2.142 144 N HA -0.135 4.604 4.740 -0.001 0.000 0.186 144 N C 1.975 177.370 175.510 -0.193 0.000 1.023 144 N CA 0.978 53.901 53.050 -0.211 0.000 0.852 144 N CB -0.714 37.684 38.487 -0.149 0.000 0.998 144 N HN 0.203 nan 8.380 nan 0.000 0.424 145 R N 0.996 121.392 120.500 -0.174 0.000 2.062 145 R HA -0.013 4.326 4.340 -0.001 0.000 0.231 145 R C 2.053 178.269 176.300 -0.140 0.000 1.136 145 R CA 1.470 57.513 56.100 -0.094 0.000 0.948 145 R CB -0.343 29.958 30.300 0.002 0.000 0.845 145 R HN 0.119 nan 8.270 nan 0.000 0.430 146 A N 1.577 124.138 122.820 -0.432 0.000 1.903 146 A HA -0.242 4.077 4.320 -0.001 0.000 0.219 146 A C 2.101 179.552 177.584 -0.221 0.000 1.191 146 A CA 2.042 53.619 52.037 -0.767 0.000 0.638 146 A CB -0.549 17.709 19.000 -1.237 0.000 0.823 146 A HN 0.441 nan 8.150 nan 0.000 0.451 147 K N -0.896 119.415 120.400 -0.148 0.000 2.063 147 K HA -0.152 4.168 4.320 -0.001 0.000 0.208 147 K C 2.368 178.969 176.600 0.003 0.000 1.048 147 K CA 1.524 57.814 56.287 0.006 0.000 0.928 147 K CB -0.209 32.267 32.500 -0.039 0.000 0.713 147 K HN 0.431 nan 8.250 nan 0.000 0.442 148 R N 0.370 120.827 120.500 -0.071 0.000 2.073 148 R HA -0.112 4.228 4.340 -0.001 0.000 0.234 148 R C 2.335 178.677 176.300 0.070 0.000 1.134 148 R CA 1.407 57.431 56.100 -0.127 0.000 0.952 148 R CB -0.508 29.555 30.300 -0.396 0.000 0.850 148 R HN 0.029 nan 8.270 nan 0.000 0.433 149 V N 1.436 121.463 119.914 0.188 0.000 2.358 149 V HA -0.216 3.903 4.120 -0.001 0.000 0.246 149 V C 2.293 178.523 176.094 0.227 0.000 1.047 149 V CA 1.632 64.080 62.300 0.246 0.000 1.035 149 V CB -0.385 31.705 31.823 0.446 0.000 0.658 149 V HN 0.268 nan 8.190 nan 0.000 0.452 150 I N -0.051 120.731 120.570 0.353 0.000 2.226 150 I HA -0.243 3.926 4.170 -0.001 0.000 0.245 150 I C 2.523 178.791 176.117 0.252 0.000 1.100 150 I CA 1.819 63.360 61.300 0.403 0.000 1.374 150 I CB -0.575 37.630 38.000 0.341 0.000 1.057 150 I HN 0.292 nan 8.210 nan 0.000 0.413 151 T N -0.111 114.529 114.554 0.143 0.000 2.867 151 T HA -0.135 4.214 4.350 -0.001 0.000 0.268 151 T C 1.881 176.597 174.700 0.027 0.000 1.057 151 T CA 1.789 63.936 62.100 0.079 0.000 1.136 151 T CB -0.214 68.677 68.868 0.039 0.000 0.874 151 T HN 0.374 nan 8.240 nan 0.000 0.466 152 T N 1.553 116.106 114.554 -0.003 0.000 2.788 152 T HA -0.046 4.303 4.350 -0.001 0.000 0.268 152 T C 1.480 176.045 174.700 -0.224 0.000 1.044 152 T CA 1.002 63.008 62.100 -0.157 0.000 1.139 152 T CB -0.383 68.368 68.868 -0.194 0.000 0.867 152 T HN 0.273 nan 8.240 nan 0.000 0.454 153 F N 1.111 121.007 119.950 -0.090 0.000 2.163 153 F HA 0.168 4.695 4.527 -0.001 0.000 0.297 153 F C 2.556 178.238 175.800 -0.196 0.000 1.094 153 F CA 0.448 58.371 58.000 -0.127 0.000 1.290 153 F CB -0.396 38.632 39.000 0.047 0.000 1.017 153 F HN -0.038 nan 8.300 nan 0.000 0.483 154 R N -0.156 120.423 120.500 0.131 0.000 2.066 154 R HA -0.151 4.189 4.340 -0.001 0.000 0.232 154 R C 2.329 178.578 176.300 -0.084 0.000 1.131 154 R CA 2.153 58.310 56.100 0.095 0.000 0.955 154 R CB -0.499 29.873 30.300 0.120 0.000 0.851 154 R HN 0.413 nan 8.270 nan 0.000 0.432 155 T N -3.970 110.509 114.554 -0.126 0.000 3.010 155 T HA 0.126 4.475 4.350 -0.001 0.000 0.252 155 T C 1.325 175.850 174.700 -0.291 0.000 1.047 155 T CA 0.925 62.924 62.100 -0.168 0.000 1.140 155 T CB 0.353 69.168 68.868 -0.089 0.000 0.885 155 T HN 0.433 nan 8.240 nan 0.000 0.464 156 G N 1.479 110.054 108.800 -0.374 0.000 2.143 156 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.248 156 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.248 156 G C 0.252 174.925 174.900 -0.378 0.000 0.991 156 G CA 0.803 45.646 45.100 -0.430 0.000 0.689 156 G HN 1.286 nan 8.290 nan 0.000 0.522 157 T N -4.625 109.731 114.554 -0.330 0.000 2.831 157 T HA 0.584 4.933 4.350 -0.001 0.000 0.287 157 T C 0.299 174.825 174.700 -0.289 0.000 1.070 157 T CA -0.513 61.419 62.100 -0.281 0.000 1.010 157 T CB 1.270 70.082 68.868 -0.093 0.000 1.264 157 T HN 0.307 nan 8.240 nan 0.000 0.532 158 W N 0.508 121.809 121.300 0.001 0.000 3.400 158 W HA 0.242 4.902 4.660 -0.001 0.000 0.347 158 W C 0.790 177.370 176.519 0.101 0.000 1.218 158 W CA -0.602 56.778 57.345 0.057 0.000 1.837 158 W CB -0.018 29.454 29.460 0.019 0.000 1.067 158 W HN 0.729 nan 8.180 nan 0.000 0.701 159 D N 0.994 121.525 120.400 0.218 0.000 2.116 159 D HA -0.244 4.395 4.640 -0.001 0.000 0.193 159 D C 2.244 178.622 176.300 0.131 0.000 0.998 159 D CA 1.900 55.988 54.000 0.146 0.000 0.836 159 D CB -0.689 40.152 40.800 0.069 0.000 0.951 159 D HN 0.193 nan 8.370 nan 0.000 0.449 160 A N -0.531 122.357 122.820 0.113 0.000 2.125 160 A HA -0.157 4.162 4.320 -0.001 0.000 0.219 160 A C 1.349 178.835 177.584 -0.163 0.000 1.156 160 A CA 0.899 52.906 52.037 -0.051 0.000 0.671 160 A CB -0.629 18.291 19.000 -0.134 0.000 0.794 160 A HN 0.301 nan 8.150 nan 0.000 0.459 161 Y N -0.571 119.800 120.300 0.118 0.000 2.458 161 Y HA 0.259 4.808 4.550 -0.002 0.000 0.256 161 Y C 0.906 176.837 175.900 0.053 0.000 1.159 161 Y CA 0.053 58.210 58.100 0.094 0.000 1.261 161 Y CB 0.311 38.852 38.460 0.135 0.000 1.119 161 Y HN 0.147 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.504 120.400 0.173 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.348 56.287 0.102 0.000 0.838 162 K CB 0.000 32.558 32.500 0.097 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543