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 213l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYA 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 0.000 175.849 176.300 -0.752 0.000 1.140 1 M CA 0.000 54.813 55.300 -0.812 0.000 0.988 1 M CB 0.000 31.663 32.600 -1.561 0.000 1.302 2 N N 2.020 120.377 118.700 -0.573 0.000 2.934 2 N HA 0.469 5.209 4.740 -0.001 0.000 0.253 2 N C -0.081 175.333 175.510 -0.160 0.000 1.466 2 N CA -0.833 52.092 53.050 -0.208 0.000 0.858 2 N CB 0.428 38.921 38.487 0.009 0.000 1.459 2 N HN 0.620 nan 8.380 nan 0.000 0.532 3 I N -0.345 120.231 120.570 0.010 0.000 2.315 3 I HA -0.105 4.064 4.170 -0.001 0.000 0.251 3 I C 1.043 177.038 176.117 -0.204 0.000 1.125 3 I CA 1.496 62.740 61.300 -0.093 0.000 1.392 3 I CB -0.457 37.466 38.000 -0.129 0.000 1.065 3 I HN 0.604 nan 8.210 nan 0.000 0.424 4 F N 0.943 120.851 119.950 -0.070 0.000 2.102 4 F HA -0.182 4.345 4.527 -0.001 0.000 0.298 4 F C 2.474 178.333 175.800 0.098 0.000 1.105 4 F CA 1.968 59.990 58.000 0.036 0.000 1.239 4 F CB -0.693 38.315 39.000 0.014 0.000 0.991 4 F HN 0.137 nan 8.300 nan 0.000 0.474 5 E N -0.258 120.005 120.200 0.104 0.000 2.072 5 E HA -0.230 4.119 4.350 -0.001 0.000 0.191 5 E C 2.232 178.784 176.600 -0.080 0.000 0.985 5 E CA 1.137 57.527 56.400 -0.016 0.000 0.801 5 E CB -0.313 29.304 29.700 -0.139 0.000 0.750 5 E HN 0.376 nan 8.360 nan 0.000 0.452 6 M N 0.833 120.309 119.600 -0.206 0.000 2.082 6 M HA -0.238 4.241 4.480 -0.001 0.000 0.258 6 M C 2.151 178.398 176.300 -0.089 0.000 1.071 6 M CA 1.746 56.878 55.300 -0.280 0.000 1.103 6 M CB -0.128 32.271 32.600 -0.335 0.000 1.307 6 M HN 0.141 nan 8.290 nan 0.000 0.409 7 L N -0.642 120.537 121.223 -0.074 0.000 2.291 7 L HA -0.150 4.190 4.340 -0.001 0.000 0.214 7 L C 2.504 179.315 176.870 -0.099 0.000 1.120 7 L CA 0.674 55.455 54.840 -0.099 0.000 0.799 7 L CB -0.544 41.387 42.059 -0.213 0.000 0.925 7 L HN 0.340 nan 8.230 nan 0.000 0.446 8 R N 0.957 121.433 120.500 -0.039 0.000 2.096 8 R HA -0.122 4.218 4.340 -0.001 0.000 0.235 8 R C 2.033 178.285 176.300 -0.079 0.000 1.127 8 R CA 1.572 57.580 56.100 -0.153 0.000 0.968 8 R CB -0.365 29.900 30.300 -0.058 0.000 0.861 8 R HN 0.268 nan 8.270 nan 0.000 0.440 9 I N 0.327 120.900 120.570 0.004 0.000 2.353 9 I HA -0.197 3.972 4.170 -0.001 0.000 0.248 9 I C 1.194 177.358 176.117 0.080 0.000 1.119 9 I CA 1.319 62.659 61.300 0.066 0.000 1.417 9 I CB -0.199 37.903 38.000 0.171 0.000 1.078 9 I HN 0.223 nan 8.210 nan 0.000 0.421 10 D N 0.253 120.717 120.400 0.106 0.000 2.234 10 D HA -0.093 4.546 4.640 -0.001 0.000 0.205 10 D C 1.942 178.282 176.300 0.066 0.000 0.962 10 D CA 0.906 54.971 54.000 0.109 0.000 0.855 10 D CB 0.127 41.026 40.800 0.164 0.000 0.951 10 D HN 0.336 nan 8.370 nan 0.000 0.500 11 E N 0.064 120.274 120.200 0.018 0.000 2.340 11 E HA 0.192 4.541 4.350 -0.001 0.000 0.198 11 E C 1.401 178.001 176.600 0.001 0.000 0.961 11 E CA 0.441 56.863 56.400 0.037 0.000 0.905 11 E CB 1.004 30.716 29.700 0.020 0.000 0.884 11 E HN 0.174 nan 8.360 nan 0.000 0.491 12 G N 1.805 110.570 108.800 -0.057 0.000 2.598 12 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.244 12 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.244 12 G C -0.593 174.243 174.900 -0.107 0.000 1.302 12 G CA 0.003 45.054 45.100 -0.082 0.000 0.903 12 G HN 0.287 nan 8.290 nan 0.000 0.575 13 L N -0.300 120.862 121.223 -0.101 0.000 2.543 13 L HA 0.831 5.170 4.340 -0.001 0.000 0.265 13 L C -0.464 176.358 176.870 -0.079 0.000 0.945 13 L CA -0.761 54.033 54.840 -0.076 0.000 0.869 13 L CB 1.635 43.648 42.059 -0.076 0.000 1.294 13 L HN 0.930 nan 8.230 nan 0.000 0.405 14 R N 5.880 126.362 120.500 -0.030 0.000 2.538 14 R HA 0.430 4.769 4.340 -0.001 0.000 0.292 14 R C -0.213 176.142 176.300 0.091 0.000 1.008 14 R CA -0.850 55.233 56.100 -0.028 0.000 0.896 14 R CB 1.854 32.019 30.300 -0.226 0.000 1.187 14 R HN 0.703 nan 8.270 nan 0.000 0.440 15 L N 0.689 121.948 121.223 0.059 0.000 2.599 15 L HA 0.135 4.474 4.340 -0.001 0.000 0.230 15 L C 0.524 177.448 176.870 0.091 0.000 1.141 15 L CA 0.815 55.696 54.840 0.069 0.000 0.877 15 L CB -0.171 41.911 42.059 0.038 0.000 1.009 15 L HN 0.414 nan 8.230 nan 0.000 0.447 16 K N 0.696 121.171 120.400 0.125 0.000 2.328 16 K HA 0.419 4.739 4.320 -0.001 0.000 0.246 16 K C -0.394 176.339 176.600 0.222 0.000 0.955 16 K CA -0.975 55.393 56.287 0.135 0.000 0.817 16 K CB 2.076 34.637 32.500 0.103 0.000 1.208 16 K HN -0.147 nan 8.250 nan 0.000 0.432 17 I N 4.524 125.194 120.570 0.167 0.000 2.826 17 I HA -0.128 4.041 4.170 -0.001 0.000 0.295 17 I C 0.180 176.480 176.117 0.306 0.000 1.213 17 I CA 0.580 61.991 61.300 0.185 0.000 1.436 17 I CB -0.371 37.675 38.000 0.076 0.000 1.348 17 I HN 0.512 nan 8.210 nan 0.000 0.570 18 Y N 4.670 125.090 120.300 0.200 0.000 2.677 18 Y HA 0.636 5.185 4.550 -0.001 0.000 0.334 18 Y C -1.208 174.803 175.900 0.186 0.000 1.154 18 Y CA -1.609 56.595 58.100 0.174 0.000 1.070 18 Y CB 1.111 39.631 38.460 0.100 0.000 1.294 18 Y HN 0.228 nan 8.280 nan 0.000 0.475 19 K N 2.705 123.195 120.400 0.150 0.000 2.307 19 K HA 0.202 4.522 4.320 -0.001 0.000 0.263 19 K C -1.028 175.620 176.600 0.080 0.000 0.973 19 K CA -0.668 55.588 56.287 -0.051 0.000 0.846 19 K CB 1.419 33.860 32.500 -0.099 0.000 1.100 19 K HN 0.924 nan 8.250 nan 0.000 0.438 20 D N 1.148 121.532 120.400 -0.026 0.000 2.398 20 D HA -0.050 4.589 4.640 -0.001 0.000 0.264 20 D C 1.010 177.324 176.300 0.024 0.000 1.263 20 D CA -0.166 53.888 54.000 0.089 0.000 1.037 20 D CB 0.226 41.076 40.800 0.084 0.000 1.101 20 D HN 0.350 nan 8.370 nan 0.000 0.551 21 T N -1.394 113.183 114.554 0.038 0.000 2.822 21 T HA -0.180 4.169 4.350 -0.001 0.000 0.270 21 T C 0.969 175.615 174.700 -0.091 0.000 1.064 21 T CA 1.500 63.596 62.100 -0.007 0.000 1.131 21 T CB -0.246 68.637 68.868 0.025 0.000 0.858 21 T HN 0.448 nan 8.240 nan 0.000 0.483 22 E N -0.128 119.956 120.200 -0.192 0.000 2.451 22 E HA 0.311 4.660 4.350 -0.001 0.000 0.194 22 E C 1.052 177.269 176.600 -0.639 0.000 1.027 22 E CA 0.189 56.353 56.400 -0.394 0.000 0.914 22 E CB 0.263 29.661 29.700 -0.503 0.000 1.054 22 E HN 0.503 nan 8.360 nan 0.000 0.461 23 G N 1.839 110.387 108.800 -0.420 0.000 2.272 23 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.280 23 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.280 23 G C -0.595 174.037 174.900 -0.448 0.000 1.067 23 G CA 0.051 44.926 45.100 -0.374 0.000 0.902 23 G HN 0.171 nan 8.290 nan 0.000 0.500 24 Y N -0.984 119.133 120.300 -0.305 0.000 2.409 24 Y HA 0.595 5.144 4.550 -0.001 0.000 0.339 24 Y C 0.518 176.161 175.900 -0.428 0.000 1.033 24 Y CA -2.447 55.440 58.100 -0.355 0.000 1.094 24 Y CB 0.920 39.277 38.460 -0.171 0.000 1.210 24 Y HN 0.213 nan 8.280 nan 0.000 0.456 25 Y N 1.539 121.888 120.300 0.082 0.000 2.496 25 Y HA 0.337 4.887 4.550 -0.001 0.000 0.334 25 Y C 0.682 176.491 175.900 -0.153 0.000 1.080 25 Y CA 0.168 58.230 58.100 -0.062 0.000 1.355 25 Y CB 0.216 38.658 38.460 -0.029 0.000 1.193 25 Y HN 0.454 nan 8.280 nan 0.000 0.523 26 T N 4.534 118.995 114.554 -0.155 0.000 2.865 26 T HA 0.731 5.081 4.350 -0.001 0.000 0.294 26 T C -1.090 173.392 174.700 -0.363 0.000 1.119 26 T CA -0.718 61.190 62.100 -0.320 0.000 1.007 26 T CB 2.077 70.561 68.868 -0.641 0.000 1.225 26 T HN 0.543 nan 8.240 nan 0.000 0.515 27 I N -0.882 119.658 120.570 -0.050 0.000 3.229 27 I HA 0.531 4.700 4.170 -0.001 0.000 0.313 27 I C 0.751 177.083 176.117 0.358 0.000 1.317 27 I CA 0.160 61.601 61.300 0.235 0.000 0.940 27 I CB 1.531 39.646 38.000 0.191 0.000 1.315 27 I HN 0.876 nan 8.210 nan 0.000 0.484 28 G N 3.251 112.235 108.800 0.307 0.000 2.622 28 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.307 28 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.307 28 G C -0.020 174.988 174.900 0.181 0.000 1.226 28 G CA 0.659 45.880 45.100 0.202 0.000 0.997 28 G HN 0.679 nan 8.290 nan 0.000 0.551 29 I N 2.618 123.261 120.570 0.121 0.000 2.373 29 I HA 0.488 4.657 4.170 -0.001 0.000 0.287 29 I C 1.320 177.590 176.117 0.254 0.000 1.124 29 I CA 0.842 62.125 61.300 -0.028 0.000 1.273 29 I CB 0.261 37.884 38.000 -0.628 0.000 1.578 29 I HN 1.679 nan 8.210 nan 0.000 0.572 30 G N 2.178 111.182 108.800 0.341 0.000 2.198 30 G HA2 -0.334 3.626 3.960 -0.001 0.000 0.257 30 G HA3 -0.334 3.626 3.960 -0.001 0.000 0.257 30 G C 0.083 175.182 174.900 0.332 0.000 1.042 30 G CA -0.195 45.156 45.100 0.418 0.000 0.791 30 G HN 0.674 nan 8.290 nan 0.000 0.502 31 H N -0.382 118.806 119.070 0.196 0.000 2.846 31 H HA 0.530 5.085 4.556 -0.001 0.000 0.278 31 H C 0.504 175.843 175.328 0.017 0.000 1.117 31 H CA -0.709 55.397 56.048 0.096 0.000 1.406 31 H CB 0.499 30.330 29.762 0.115 0.000 1.445 31 H HN 0.374 nan 8.280 nan 0.000 0.469 32 L N 6.104 127.009 121.223 -0.529 0.000 2.361 32 L HA 0.113 4.453 4.340 -0.001 0.000 0.278 32 L C 0.014 176.659 176.870 -0.374 0.000 1.113 32 L CA 0.278 54.910 54.840 -0.346 0.000 0.849 32 L CB 0.294 42.196 42.059 -0.261 0.000 1.155 32 L HN 0.822 nan 8.230 nan 0.000 0.452 33 L N 3.005 124.138 121.223 -0.149 0.000 2.145 33 L HA 0.192 4.531 4.340 -0.001 0.000 0.201 33 L C 0.546 177.386 176.870 -0.049 0.000 1.075 33 L CA 0.692 55.505 54.840 -0.045 0.000 0.773 33 L CB 0.018 42.110 42.059 0.055 0.000 0.936 33 L HN 0.755 nan 8.230 nan 0.000 0.451 34 T N -1.419 113.113 114.554 -0.037 0.000 3.709 34 T HA 0.117 4.466 4.350 -0.001 0.000 0.378 34 T C 0.136 174.760 174.700 -0.127 0.000 1.352 34 T CA -0.635 61.429 62.100 -0.060 0.000 1.144 34 T CB 1.223 70.102 68.868 0.019 0.000 1.289 34 T HN 0.009 nan 8.240 nan 0.000 0.476 35 K N 1.477 121.680 120.400 -0.329 0.000 2.360 35 K HA 0.012 4.331 4.320 -0.001 0.000 0.201 35 K C 1.014 177.536 176.600 -0.130 0.000 1.046 35 K CA 0.318 56.234 56.287 -0.619 0.000 0.945 35 K CB 0.019 32.129 32.500 -0.649 0.000 0.750 35 K HN 0.449 nan 8.250 nan 0.000 0.464 36 S N 1.609 117.306 115.700 -0.005 0.000 2.516 36 S HA 0.060 4.529 4.470 -0.001 0.000 0.282 36 S C -1.657 173.077 174.600 0.223 0.000 1.286 36 S CA -1.511 56.745 58.200 0.092 0.000 1.066 36 S CB 0.789 64.024 63.200 0.058 0.000 0.884 36 S HN -0.008 nan 8.310 nan 0.000 0.491 37 P HA -0.057 nan 4.420 nan 0.000 0.222 37 P C 0.265 177.761 177.300 0.327 0.000 1.142 37 P CA 0.586 63.824 63.100 0.229 0.000 0.788 37 P CB -0.016 31.761 31.700 0.130 0.000 0.767 38 S N -0.255 115.570 115.700 0.209 0.000 2.448 38 S HA 0.168 4.637 4.470 -0.001 0.000 0.279 38 S C 1.095 175.646 174.600 -0.082 0.000 1.195 38 S CA -0.684 57.567 58.200 0.085 0.000 1.051 38 S CB -0.100 63.118 63.200 0.031 0.000 0.948 38 S HN -0.131 nan 8.310 nan 0.000 0.493 39 L N 6.254 127.354 121.223 -0.205 0.000 2.191 39 L HA -0.040 4.299 4.340 -0.001 0.000 0.212 39 L C 1.747 178.452 176.870 -0.276 0.000 1.103 39 L CA 1.796 56.349 54.840 -0.479 0.000 0.769 39 L CB -0.609 41.270 42.059 -0.299 0.000 0.908 39 L HN 0.755 nan 8.230 nan 0.000 0.438 40 N N -0.511 118.105 118.700 -0.141 0.000 2.062 40 N HA -0.181 4.559 4.740 -0.001 0.000 0.191 40 N C 1.884 177.344 175.510 -0.083 0.000 1.042 40 N CA 1.132 54.129 53.050 -0.089 0.000 0.845 40 N CB -0.265 38.194 38.487 -0.047 0.000 1.024 40 N HN 0.474 nan 8.380 nan 0.000 0.424 41 A N 1.416 124.198 122.820 -0.063 0.000 1.927 41 A HA -0.212 4.108 4.320 -0.001 0.000 0.220 41 A C 2.309 179.855 177.584 -0.063 0.000 1.185 41 A CA 2.121 54.133 52.037 -0.043 0.000 0.639 41 A CB -0.926 18.068 19.000 -0.010 0.000 0.820 41 A HN 0.428 nan 8.150 nan 0.000 0.451 42 A N -0.765 121.973 122.820 -0.137 0.000 1.898 42 A HA -0.132 4.188 4.320 -0.001 0.000 0.216 42 A C 2.102 179.621 177.584 -0.109 0.000 1.181 42 A CA 1.956 53.898 52.037 -0.159 0.000 0.620 42 A CB -0.415 18.287 19.000 -0.497 0.000 0.819 42 A HN 0.518 nan 8.150 nan 0.000 0.442 43 K N -0.310 120.014 120.400 -0.126 0.000 2.063 43 K HA -0.126 4.193 4.320 -0.001 0.000 0.208 43 K C 2.447 179.024 176.600 -0.037 0.000 1.048 43 K CA 1.572 57.816 56.287 -0.072 0.000 0.928 43 K CB -0.191 32.264 32.500 -0.075 0.000 0.713 43 K HN 0.490 nan 8.250 nan 0.000 0.442 44 S N 0.310 115.989 115.700 -0.036 0.000 2.406 44 S HA -0.092 4.378 4.470 -0.001 0.000 0.228 44 S C 1.787 176.382 174.600 -0.009 0.000 1.020 44 S CA 0.899 59.087 58.200 -0.020 0.000 0.965 44 S CB -0.100 63.089 63.200 -0.019 0.000 0.798 44 S HN 0.164 nan 8.310 nan 0.000 0.488 45 E N 1.071 121.266 120.200 -0.009 0.000 2.106 45 E HA -0.025 4.324 4.350 -0.001 0.000 0.192 45 E C 1.970 178.588 176.600 0.029 0.000 0.984 45 E CA 0.716 57.122 56.400 0.010 0.000 0.806 45 E CB -0.564 29.143 29.700 0.011 0.000 0.750 45 E HN 0.525 nan 8.360 nan 0.000 0.458 46 L N 1.251 122.488 121.223 0.023 0.000 2.072 46 L HA -0.104 4.236 4.340 -0.001 0.000 0.205 46 L C 1.433 178.311 176.870 0.014 0.000 1.079 46 L CA 1.817 56.676 54.840 0.031 0.000 0.752 46 L CB -0.364 41.709 42.059 0.023 0.000 0.906 46 L HN -0.104 nan 8.230 nan 0.000 0.436 47 D N -0.241 120.162 120.400 0.004 0.000 2.178 47 D HA -0.201 4.439 4.640 -0.001 0.000 0.202 47 D C 2.097 178.398 176.300 0.002 0.000 0.974 47 D CA 1.366 55.367 54.000 0.001 0.000 0.841 47 D CB 0.006 40.804 40.800 -0.004 0.000 0.953 47 D HN 0.502 nan 8.370 nan 0.000 0.478 48 K N 0.844 121.247 120.400 0.005 0.000 2.057 48 K HA -0.028 4.291 4.320 -0.001 0.000 0.206 48 K C 2.000 178.604 176.600 0.007 0.000 1.050 48 K CA 1.337 57.627 56.287 0.006 0.000 0.935 48 K CB -0.067 32.438 32.500 0.008 0.000 0.715 48 K HN -0.024 nan 8.250 nan 0.000 0.439 49 A N 1.407 124.234 122.820 0.012 0.000 1.877 49 A HA -0.094 4.225 4.320 -0.001 0.000 0.216 49 A C 2.104 179.674 177.584 -0.023 0.000 1.186 49 A CA 1.452 53.487 52.037 -0.002 0.000 0.620 49 A CB -0.412 18.581 19.000 -0.011 0.000 0.822 49 A HN 0.361 nan 8.150 nan 0.000 0.443 50 I N -1.583 118.977 120.570 -0.018 0.000 2.703 50 I HA 0.103 4.272 4.170 -0.001 0.000 0.259 50 I C 1.720 177.833 176.117 -0.007 0.000 1.151 50 I CA 1.436 62.727 61.300 -0.017 0.000 1.470 50 I CB -1.448 36.545 38.000 -0.012 0.000 1.112 50 I HN 0.557 nan 8.210 nan 0.000 0.437 51 G N 2.941 111.739 108.800 -0.004 0.000 2.203 51 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.231 51 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.231 51 G C 0.230 175.130 174.900 -0.001 0.000 1.058 51 G CA 0.364 45.463 45.100 -0.002 0.000 0.781 51 G HN 0.627 nan 8.290 nan 0.000 0.496 52 R N -2.429 118.070 120.500 -0.001 0.000 2.741 52 R HA 0.472 4.811 4.340 -0.001 0.000 0.276 52 R C -0.974 175.325 176.300 -0.001 0.000 1.028 52 R CA -1.055 55.045 56.100 -0.000 0.000 0.865 52 R CB 0.173 30.473 30.300 0.000 0.000 1.268 52 R HN 0.024 nan 8.270 nan 0.000 0.475 53 N N 0.500 119.200 118.700 -0.001 0.000 2.415 53 N HA 0.055 4.794 4.740 -0.001 0.000 0.250 53 N C 0.610 176.120 175.510 0.000 0.000 1.127 53 N CA 0.243 53.292 53.050 -0.001 0.000 0.945 53 N CB 1.270 39.756 38.487 -0.002 0.000 1.196 53 N HN 0.676 nan 8.380 nan 0.000 0.499 54 T N 0.011 114.566 114.554 0.000 0.000 3.014 54 T HA -0.014 4.335 4.350 -0.001 0.000 0.263 54 T C 1.117 175.820 174.700 0.004 0.000 1.078 54 T CA 0.283 62.386 62.100 0.004 0.000 1.135 54 T CB -0.125 68.747 68.868 0.007 0.000 0.895 54 T HN 0.540 nan 8.240 nan 0.000 0.480 55 N N 0.803 119.502 118.700 -0.001 0.000 2.732 55 N HA -0.191 4.549 4.740 -0.001 0.000 0.250 55 N C 0.978 176.487 175.510 -0.002 0.000 1.097 55 N CA 1.698 54.746 53.050 -0.003 0.000 0.812 55 N CB -1.468 37.019 38.487 -0.000 0.000 1.148 55 N HN 1.123 nan 8.380 nan 0.000 0.572 56 G N -3.463 105.337 108.800 0.000 0.000 2.176 56 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.232 56 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.232 56 G C -0.177 174.741 174.900 0.030 0.000 0.986 56 G CA 0.161 45.264 45.100 0.005 0.000 0.643 56 G HN 0.747 nan 8.290 nan 0.000 0.522 57 V N 1.896 121.827 119.914 0.028 0.000 2.823 57 V HA 0.838 4.957 4.120 -0.001 0.000 0.312 57 V C 0.417 176.531 176.094 0.033 0.000 1.072 57 V CA -0.402 61.920 62.300 0.038 0.000 0.937 57 V CB 2.061 33.902 31.823 0.030 0.000 1.013 57 V HN 0.797 nan 8.190 nan 0.000 0.430 58 I N 0.218 120.812 120.570 0.040 0.000 3.145 58 I HA 0.854 5.023 4.170 -0.001 0.000 0.313 58 I C 0.137 176.272 176.117 0.030 0.000 1.122 58 I CA -0.599 60.720 61.300 0.032 0.000 0.987 58 I CB 2.498 40.518 38.000 0.034 0.000 1.236 58 I HN 0.685 nan 8.210 nan 0.000 0.453 59 T N -0.498 114.071 114.554 0.024 0.000 2.847 59 T HA 0.278 4.627 4.350 -0.001 0.000 0.279 59 T C 0.815 175.530 174.700 0.026 0.000 0.984 59 T CA -0.218 61.895 62.100 0.021 0.000 0.988 59 T CB 1.613 70.490 68.868 0.016 0.000 1.040 59 T HN 0.935 nan 8.240 nan 0.000 0.528 60 K N 0.343 120.756 120.400 0.022 0.000 2.057 60 K HA -0.144 4.175 4.320 -0.001 0.000 0.207 60 K C 1.613 178.233 176.600 0.033 0.000 1.049 60 K CA 1.990 58.292 56.287 0.024 0.000 0.931 60 K CB -0.254 32.256 32.500 0.016 0.000 0.714 60 K HN 0.679 nan 8.250 nan 0.000 0.440 61 D N 0.348 120.765 120.400 0.028 0.000 2.183 61 D HA -0.127 4.512 4.640 -0.001 0.000 0.203 61 D C 1.586 177.909 176.300 0.037 0.000 0.969 61 D CA 1.009 55.028 54.000 0.032 0.000 0.842 61 D CB 0.060 40.872 40.800 0.020 0.000 0.957 61 D HN 0.432 nan 8.370 nan 0.000 0.484 62 E N 1.144 121.362 120.200 0.030 0.000 2.110 62 E HA -0.111 4.239 4.350 -0.001 0.000 0.193 62 E C 2.203 178.826 176.600 0.038 0.000 0.988 62 E CA 0.824 57.239 56.400 0.025 0.000 0.804 62 E CB -0.010 29.699 29.700 0.016 0.000 0.745 62 E HN 0.163 nan 8.360 nan 0.000 0.458 63 A N 1.335 124.187 122.820 0.053 0.000 1.908 63 A HA -0.265 4.055 4.320 -0.001 0.000 0.218 63 A C 1.916 179.585 177.584 0.141 0.000 1.181 63 A CA 1.672 53.757 52.037 0.079 0.000 0.627 63 A CB -0.438 18.600 19.000 0.064 0.000 0.818 63 A HN 0.160 nan 8.150 nan 0.000 0.445 64 E N -0.656 119.625 120.200 0.136 0.000 2.110 64 E HA -0.170 4.180 4.350 -0.001 0.000 0.193 64 E C 2.070 178.792 176.600 0.204 0.000 0.988 64 E CA 1.313 57.837 56.400 0.208 0.000 0.804 64 E CB -0.085 29.707 29.700 0.153 0.000 0.745 64 E HN 0.628 nan 8.360 nan 0.000 0.458 65 K N 0.545 121.014 120.400 0.116 0.000 2.148 65 K HA -0.078 4.241 4.320 -0.001 0.000 0.204 65 K C 1.941 178.601 176.600 0.100 0.000 1.050 65 K CA 0.606 56.946 56.287 0.089 0.000 0.942 65 K CB 0.097 32.622 32.500 0.042 0.000 0.724 65 K HN 0.098 nan 8.250 nan 0.000 0.446 66 L N -0.058 121.218 121.223 0.088 0.000 2.109 66 L HA -0.131 4.208 4.340 -0.001 0.000 0.207 66 L C 2.221 179.231 176.870 0.233 0.000 1.086 66 L CA 0.695 55.551 54.840 0.027 0.000 0.760 66 L CB -0.369 41.568 42.059 -0.203 0.000 0.910 66 L HN 0.172 nan 8.230 nan 0.000 0.437 67 F N 1.264 121.309 119.950 0.157 0.000 2.134 67 F HA -0.204 4.322 4.527 -0.001 0.000 0.299 67 F C 2.422 178.405 175.800 0.306 0.000 1.097 67 F CA 1.466 59.627 58.000 0.268 0.000 1.264 67 F CB -0.374 38.781 39.000 0.258 0.000 1.001 67 F HN 0.119 nan 8.300 nan 0.000 0.479 68 N N 0.346 119.174 118.700 0.213 0.000 2.084 68 N HA -0.208 4.531 4.740 -0.001 0.000 0.190 68 N C 1.900 177.475 175.510 0.107 0.000 1.030 68 N CA 1.570 54.724 53.050 0.173 0.000 0.849 68 N CB -0.582 37.978 38.487 0.121 0.000 1.012 68 N HN 0.499 nan 8.380 nan 0.000 0.423 69 Q N 0.621 120.482 119.800 0.100 0.000 2.030 69 Q HA -0.152 4.188 4.340 -0.001 0.000 0.204 69 Q C 1.290 177.332 176.000 0.069 0.000 0.986 69 Q CA 1.428 57.274 55.803 0.072 0.000 0.843 69 Q CB -0.005 28.771 28.738 0.064 0.000 0.904 69 Q HN 0.299 nan 8.270 nan 0.000 0.420 70 D N -0.523 119.947 120.400 0.116 0.000 2.117 70 D HA -0.127 4.512 4.640 -0.001 0.000 0.197 70 D C 1.902 178.252 176.300 0.083 0.000 0.987 70 D CA 0.902 54.960 54.000 0.096 0.000 0.829 70 D CB -0.128 40.812 40.800 0.232 0.000 0.961 70 D HN 0.061 nan 8.370 nan 0.000 0.460 71 V N 1.158 121.081 119.914 0.014 0.000 2.358 71 V HA -0.179 3.941 4.120 -0.001 0.000 0.246 71 V C 2.140 178.201 176.094 -0.054 0.000 1.047 71 V CA 1.427 63.652 62.300 -0.124 0.000 1.035 71 V CB -0.298 31.104 31.823 -0.701 0.000 0.658 71 V HN 0.148 nan 8.190 nan 0.000 0.452 72 D N 0.312 120.707 120.400 -0.008 0.000 2.116 72 D HA -0.192 4.447 4.640 -0.001 0.000 0.193 72 D C 2.193 178.488 176.300 -0.009 0.000 0.998 72 D CA 1.845 55.852 54.000 0.011 0.000 0.836 72 D CB 0.084 40.904 40.800 0.033 0.000 0.951 72 D HN 0.431 nan 8.370 nan 0.000 0.449 73 A N 0.900 123.713 122.820 -0.010 0.000 1.969 73 A HA -0.007 4.312 4.320 -0.001 0.000 0.218 73 A C 2.307 179.865 177.584 -0.044 0.000 1.169 73 A CA 1.967 53.988 52.037 -0.027 0.000 0.635 73 A CB -0.526 18.455 19.000 -0.031 0.000 0.810 73 A HN 0.281 nan 8.150 nan 0.000 0.445 74 A N -0.285 122.514 122.820 -0.035 0.000 1.841 74 A HA -0.076 4.243 4.320 -0.001 0.000 0.216 74 A C 2.208 179.757 177.584 -0.058 0.000 1.199 74 A CA 1.972 53.991 52.037 -0.029 0.000 0.621 74 A CB -1.252 17.773 19.000 0.041 0.000 0.835 74 A HN 0.440 nan 8.150 nan 0.000 0.445 75 V N 0.116 119.994 119.914 -0.060 0.000 2.282 75 V HA -0.327 3.792 4.120 -0.001 0.000 0.249 75 V C 2.704 178.708 176.094 -0.150 0.000 1.057 75 V CA 2.486 64.718 62.300 -0.113 0.000 1.032 75 V CB -0.843 30.943 31.823 -0.062 0.000 0.645 75 V HN 0.516 nan 8.190 nan 0.000 0.447 76 R N -0.319 120.126 120.500 -0.091 0.000 2.115 76 R HA -0.093 4.246 4.340 -0.001 0.000 0.230 76 R C 2.422 178.670 176.300 -0.087 0.000 1.111 76 R CA 1.249 57.299 56.100 -0.083 0.000 0.976 76 R CB -0.694 29.576 30.300 -0.049 0.000 0.870 76 R HN 0.628 nan 8.270 nan 0.000 0.445 77 G N 1.170 109.921 108.800 -0.083 0.000 2.421 77 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.216 77 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.216 77 G C 1.435 176.278 174.900 -0.095 0.000 1.171 77 G CA 0.465 45.520 45.100 -0.075 0.000 0.775 77 G HN 0.156 nan 8.290 nan 0.000 0.543 78 I N 0.428 120.917 120.570 -0.135 0.000 2.163 78 I HA -0.173 3.997 4.170 -0.001 0.000 0.243 78 I C 2.682 178.688 176.117 -0.186 0.000 1.085 78 I CA 0.862 62.056 61.300 -0.177 0.000 1.347 78 I CB -0.144 37.659 38.000 -0.329 0.000 1.044 78 I HN 0.119 nan 8.210 nan 0.000 0.408 79 L N -0.056 121.039 121.223 -0.214 0.000 2.201 79 L HA -0.157 4.182 4.340 -0.001 0.000 0.212 79 L C 2.492 179.311 176.870 -0.086 0.000 1.105 79 L CA 1.154 55.896 54.840 -0.162 0.000 0.775 79 L CB -0.431 41.541 42.059 -0.146 0.000 0.913 79 L HN 0.222 nan 8.230 nan 0.000 0.440 80 R N -0.872 119.583 120.500 -0.075 0.000 2.246 80 R HA 0.029 4.368 4.340 -0.001 0.000 0.199 80 R C 0.797 177.074 176.300 -0.038 0.000 0.984 80 R CA -0.126 55.946 56.100 -0.047 0.000 1.015 80 R CB -0.046 30.229 30.300 -0.042 0.000 0.930 80 R HN 0.233 nan 8.270 nan 0.000 0.475 81 N N 0.785 119.458 118.700 -0.045 0.000 2.458 81 N HA 0.062 4.801 4.740 -0.001 0.000 0.270 81 N C 0.418 175.919 175.510 -0.016 0.000 1.102 81 N CA 0.093 53.125 53.050 -0.029 0.000 0.967 81 N CB 1.655 40.124 38.487 -0.030 0.000 1.078 81 N HN 0.054 nan 8.380 nan 0.000 0.471 82 A N 4.594 127.409 122.820 -0.008 0.000 1.898 82 A HA -0.118 4.202 4.320 -0.001 0.000 0.216 82 A C 2.043 179.631 177.584 0.008 0.000 1.181 82 A CA 1.326 53.363 52.037 -0.000 0.000 0.620 82 A CB -0.183 18.816 19.000 -0.001 0.000 0.819 82 A HN 0.699 nan 8.150 nan 0.000 0.442 83 K N -0.308 120.096 120.400 0.007 0.000 2.057 83 K HA 0.020 4.340 4.320 -0.001 0.000 0.207 83 K C 1.767 178.380 176.600 0.022 0.000 1.049 83 K CA 1.324 57.619 56.287 0.013 0.000 0.931 83 K CB -0.307 32.199 32.500 0.011 0.000 0.714 83 K HN 0.529 nan 8.250 nan 0.000 0.440 84 L N -0.155 121.078 121.223 0.016 0.000 2.145 84 L HA -0.003 4.336 4.340 -0.001 0.000 0.201 84 L C 2.366 179.274 176.870 0.063 0.000 1.075 84 L CA 0.677 55.535 54.840 0.031 0.000 0.773 84 L CB -0.458 41.602 42.059 0.001 0.000 0.936 84 L HN 0.069 nan 8.230 nan 0.000 0.451 85 K N 0.594 121.012 120.400 0.030 0.000 2.077 85 K HA -0.212 4.107 4.320 -0.001 0.000 0.213 85 K C -0.566 176.114 176.600 0.133 0.000 1.051 85 K CA 2.096 58.415 56.287 0.053 0.000 0.929 85 K CB -0.931 31.575 32.500 0.011 0.000 0.715 85 K HN 0.226 nan 8.250 nan 0.000 0.451 86 P HA -0.050 nan 4.420 nan 0.000 0.225 86 P C 1.433 178.791 177.300 0.096 0.000 1.156 86 P CA 0.790 63.940 63.100 0.084 0.000 0.787 86 P CB 0.068 31.798 31.700 0.049 0.000 0.802 87 V N -1.142 118.840 119.914 0.113 0.000 2.407 87 V HA -0.212 3.907 4.120 -0.001 0.000 0.245 87 V C 2.490 178.678 176.094 0.156 0.000 1.041 87 V CA 1.396 63.764 62.300 0.113 0.000 1.040 87 V CB -1.469 30.416 31.823 0.105 0.000 0.671 87 V HN -0.021 nan 8.190 nan 0.000 0.455 88 Y N 1.555 121.885 120.300 0.050 0.000 2.181 88 Y HA -0.225 4.323 4.550 -0.002 0.000 0.288 88 Y C 2.386 178.318 175.900 0.053 0.000 1.146 88 Y CA 1.928 60.062 58.100 0.056 0.000 1.164 88 Y CB -0.240 38.244 38.460 0.040 0.000 0.982 88 Y HN 0.302 nan 8.280 nan 0.000 0.515 89 D N -0.734 119.788 120.400 0.204 0.000 2.218 89 D HA -0.169 4.470 4.640 -0.001 0.000 0.204 89 D C 2.352 178.670 176.300 0.030 0.000 0.976 89 D CA 1.605 55.667 54.000 0.104 0.000 0.853 89 D CB -0.373 40.499 40.800 0.121 0.000 0.939 89 D HN 0.519 nan 8.370 nan 0.000 0.481 90 S N -0.132 115.592 115.700 0.041 0.000 2.436 90 S HA -0.016 4.453 4.470 -0.001 0.000 0.228 90 S C 1.268 175.896 174.600 0.047 0.000 1.014 90 S CA -0.040 58.186 58.200 0.044 0.000 0.950 90 S CB -0.289 62.944 63.200 0.055 0.000 0.784 90 S HN 0.120 nan 8.310 nan 0.000 0.504 91 L N 2.931 124.162 121.223 0.013 0.000 2.467 91 L HA 0.246 4.585 4.340 -0.001 0.000 0.270 91 L C 0.486 177.312 176.870 -0.074 0.000 1.205 91 L CA -0.412 54.430 54.840 0.002 0.000 0.828 91 L CB 0.053 42.076 42.059 -0.061 0.000 1.101 91 L HN 0.445 nan 8.230 nan 0.000 0.479 92 D N 0.575 120.932 120.400 -0.072 0.000 2.384 92 D HA 0.249 4.888 4.640 -0.001 0.000 0.244 92 D C 0.902 177.110 176.300 -0.153 0.000 1.251 92 D CA -0.036 53.902 54.000 -0.103 0.000 0.961 92 D CB 0.827 41.554 40.800 -0.122 0.000 1.116 92 D HN 0.538 nan 8.370 nan 0.000 0.484 93 A N 0.225 122.974 122.820 -0.118 0.000 1.908 93 A HA -0.152 4.167 4.320 -0.001 0.000 0.218 93 A C 2.178 179.681 177.584 -0.135 0.000 1.181 93 A CA 1.618 53.598 52.037 -0.096 0.000 0.627 93 A CB -1.110 17.878 19.000 -0.019 0.000 0.818 93 A HN 0.438 nan 8.150 nan 0.000 0.445 94 V N -0.209 119.563 119.914 -0.238 0.000 2.358 94 V HA -0.235 3.884 4.120 -0.001 0.000 0.246 94 V C 2.591 178.386 176.094 -0.497 0.000 1.047 94 V CA 2.147 64.155 62.300 -0.486 0.000 1.035 94 V CB -0.792 30.588 31.823 -0.738 0.000 0.658 94 V HN 0.510 nan 8.190 nan 0.000 0.452 95 R N -0.118 120.156 120.500 -0.377 0.000 2.148 95 R HA -0.096 4.243 4.340 -0.001 0.000 0.227 95 R C 2.479 178.662 176.300 -0.196 0.000 1.103 95 R CA 1.162 57.085 56.100 -0.296 0.000 0.983 95 R CB -0.220 29.964 30.300 -0.192 0.000 0.874 95 R HN 0.563 nan 8.270 nan 0.000 0.451 96 R N 0.021 120.401 120.500 -0.200 0.000 2.115 96 R HA 0.041 4.381 4.340 -0.001 0.000 0.226 96 R C 2.232 178.510 176.300 -0.035 0.000 1.100 96 R CA 1.029 57.028 56.100 -0.168 0.000 0.980 96 R CB -0.309 29.708 30.300 -0.471 0.000 0.875 96 R HN 0.108 nan 8.270 nan 0.000 0.445 97 A N 1.742 124.508 122.820 -0.091 0.000 1.978 97 A HA -0.127 4.193 4.320 -0.001 0.000 0.220 97 A C 2.357 179.862 177.584 -0.132 0.000 1.170 97 A CA 1.787 53.799 52.037 -0.042 0.000 0.636 97 A CB -0.494 18.547 19.000 0.069 0.000 0.810 97 A HN 0.410 nan 8.150 nan 0.000 0.448 98 A N -0.995 121.624 122.820 -0.336 0.000 1.975 98 A HA 0.196 4.516 4.320 -0.001 0.000 0.215 98 A C 2.033 179.454 177.584 -0.272 0.000 1.170 98 A CA 1.253 52.981 52.037 -0.515 0.000 0.656 98 A CB -0.448 17.772 19.000 -1.301 0.000 0.821 98 A HN 0.583 nan 8.150 nan 0.000 0.449 99 L N 0.334 121.527 121.223 -0.050 0.000 2.017 99 L HA -0.107 4.232 4.340 -0.001 0.000 0.208 99 L C 2.180 179.137 176.870 0.146 0.000 1.073 99 L CA 1.826 56.819 54.840 0.255 0.000 0.745 99 L CB -0.418 41.851 42.059 0.351 0.000 0.894 99 L HN 0.427 nan 8.230 nan 0.000 0.432 100 I N -0.191 120.458 120.570 0.132 0.000 2.264 100 I HA -0.310 3.859 4.170 -0.001 0.000 0.248 100 I C 2.363 178.531 176.117 0.085 0.000 1.111 100 I CA 1.320 62.682 61.300 0.104 0.000 1.382 100 I CB -0.674 37.382 38.000 0.094 0.000 1.060 100 I HN 0.472 nan 8.210 nan 0.000 0.418 101 N N 1.585 120.312 118.700 0.044 0.000 2.043 101 N HA -0.207 4.532 4.740 -0.001 0.000 0.193 101 N C 1.952 177.545 175.510 0.139 0.000 1.037 101 N CA 1.860 54.953 53.050 0.070 0.000 0.851 101 N CB -0.186 38.328 38.487 0.046 0.000 1.027 101 N HN 0.256 nan 8.380 nan 0.000 0.422 102 M N -0.114 119.534 119.600 0.079 0.000 2.202 102 M HA -0.130 4.350 4.480 -0.001 0.000 0.262 102 M C 2.089 178.356 176.300 -0.055 0.000 1.063 102 M CA 0.899 56.163 55.300 -0.060 0.000 1.097 102 M CB 0.050 32.517 32.600 -0.222 0.000 1.382 102 M HN -0.015 nan 8.290 nan 0.000 0.413 103 V N -0.480 119.442 119.914 0.014 0.000 2.379 103 V HA -0.251 3.868 4.120 -0.001 0.000 0.245 103 V C 2.007 178.128 176.094 0.046 0.000 1.044 103 V CA 1.640 63.941 62.300 0.003 0.000 1.036 103 V CB -0.608 31.213 31.823 -0.004 0.000 0.664 103 V HN 0.408 nan 8.190 nan 0.000 0.453 104 F N 0.779 120.716 119.950 -0.022 0.000 2.126 104 F HA -0.264 4.262 4.527 -0.002 0.000 0.299 104 F C 2.520 178.339 175.800 0.030 0.000 1.096 104 F CA 2.447 60.452 58.000 0.008 0.000 1.255 104 F CB -0.295 38.722 39.000 0.029 0.000 0.997 104 F HN 0.140 nan 8.300 nan 0.000 0.479 105 Q N -0.003 119.997 119.800 0.333 0.000 2.083 105 Q HA -0.130 4.210 4.340 -0.001 0.000 0.198 105 Q C 1.291 177.341 176.000 0.083 0.000 0.969 105 Q CA 1.869 57.822 55.803 0.249 0.000 0.838 105 Q CB -0.004 28.908 28.738 0.291 0.000 0.900 105 Q HN 0.606 nan 8.270 nan 0.000 0.436 106 M N -2.124 117.474 119.600 -0.002 0.000 2.747 106 M HA 0.447 4.926 4.480 -0.001 0.000 0.402 106 M C 0.244 176.517 176.300 -0.045 0.000 1.238 106 M CA 0.016 55.300 55.300 -0.026 0.000 0.877 106 M CB 1.224 33.797 32.600 -0.046 0.000 1.424 106 M HN 0.103 nan 8.290 nan 0.000 0.511 107 G N 2.175 110.940 108.800 -0.058 0.000 2.901 107 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.654 107 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.654 107 G C 0.193 175.061 174.900 -0.054 0.000 1.550 107 G CA 0.336 45.399 45.100 -0.060 0.000 0.978 107 G HN 0.773 nan 8.290 nan 0.000 0.566 108 E N -0.641 119.530 120.200 -0.049 0.000 2.110 108 E HA -0.182 4.168 4.350 -0.001 0.000 0.193 108 E C 2.498 179.083 176.600 -0.025 0.000 0.988 108 E CA 2.331 58.706 56.400 -0.041 0.000 0.804 108 E CB -0.251 29.423 29.700 -0.043 0.000 0.745 108 E HN 0.940 nan 8.360 nan 0.000 0.458 109 T N -1.612 112.931 114.554 -0.020 0.000 2.812 109 T HA 0.014 4.364 4.350 -0.001 0.000 0.264 109 T C 1.979 176.690 174.700 0.018 0.000 1.042 109 T CA 1.429 63.528 62.100 -0.003 0.000 1.140 109 T CB -0.559 68.306 68.868 -0.006 0.000 0.870 109 T HN 0.241 nan 8.240 nan 0.000 0.445 110 G N 0.919 109.727 108.800 0.014 0.000 2.418 110 G HA2 -0.111 3.848 3.960 -0.001 0.000 0.217 110 G HA3 -0.111 3.848 3.960 -0.001 0.000 0.217 110 G C 1.701 176.657 174.900 0.094 0.000 1.158 110 G CA 1.074 46.207 45.100 0.055 0.000 0.771 110 G HN 0.492 nan 8.290 nan 0.000 0.545 111 V N 1.623 121.525 119.914 -0.019 0.000 2.307 111 V HA -0.083 4.036 4.120 -0.001 0.000 0.245 111 V C 3.276 179.384 176.094 0.023 0.000 1.045 111 V CA 1.811 64.048 62.300 -0.105 0.000 1.024 111 V CB -0.890 30.816 31.823 -0.197 0.000 0.651 111 V HN 0.446 nan 8.190 nan 0.000 0.449 112 A N 0.467 123.302 122.820 0.026 0.000 2.234 112 A HA -0.042 4.277 4.320 -0.001 0.000 0.216 112 A C 2.072 179.702 177.584 0.077 0.000 1.167 112 A CA 1.488 53.548 52.037 0.039 0.000 0.698 112 A CB -0.781 18.230 19.000 0.017 0.000 0.779 112 A HN 0.584 nan 8.150 nan 0.000 0.475 113 G N -2.601 106.277 108.800 0.130 0.000 3.141 113 G HA2 0.290 4.249 3.960 -0.001 0.000 0.218 113 G HA3 0.290 4.249 3.960 -0.001 0.000 0.218 113 G C 0.181 175.174 174.900 0.154 0.000 1.170 113 G CA -0.124 45.049 45.100 0.121 0.000 0.769 113 G HN 0.340 nan 8.290 nan 0.000 0.546 114 F N 1.954 121.880 119.950 -0.041 0.000 2.987 114 F HA 0.231 4.757 4.527 -0.002 0.000 0.302 114 F C 2.001 177.776 175.800 -0.040 0.000 1.221 114 F CA -0.622 57.353 58.000 -0.041 0.000 1.307 114 F CB -0.192 38.768 39.000 -0.066 0.000 1.108 114 F HN -0.031 nan 8.300 nan 0.000 0.521 115 T N -0.848 113.765 114.554 0.098 0.000 2.635 115 T HA -0.345 4.004 4.350 -0.001 0.000 0.265 115 T C 2.052 176.770 174.700 0.029 0.000 1.058 115 T CA 2.073 64.201 62.100 0.046 0.000 1.162 115 T CB -0.177 68.701 68.868 0.016 0.000 0.859 115 T HN 0.355 nan 8.240 nan 0.000 0.449 116 N N 0.892 119.604 118.700 0.022 0.000 2.013 116 N HA -0.072 4.668 4.740 -0.001 0.000 0.195 116 N C 2.322 177.835 175.510 0.006 0.000 1.051 116 N CA 1.580 54.632 53.050 0.004 0.000 0.851 116 N CB -0.757 37.724 38.487 -0.009 0.000 1.044 116 N HN 0.325 nan 8.380 nan 0.000 0.422 117 S N 1.649 117.371 115.700 0.038 0.000 2.374 117 S HA -0.080 4.390 4.470 -0.001 0.000 0.227 117 S C 2.202 176.782 174.600 -0.033 0.000 1.037 117 S CA 0.829 59.041 58.200 0.019 0.000 1.024 117 S CB -0.431 62.831 63.200 0.104 0.000 0.861 117 S HN 0.256 nan 8.310 nan 0.000 0.456 118 L N 0.660 121.879 121.223 -0.006 0.000 2.042 118 L HA -0.166 4.173 4.340 -0.001 0.000 0.210 118 L C 2.683 179.537 176.870 -0.027 0.000 1.076 118 L CA 1.453 56.281 54.840 -0.021 0.000 0.749 118 L CB -0.474 41.592 42.059 0.011 0.000 0.893 118 L HN 0.259 nan 8.230 nan 0.000 0.432 119 R N -0.660 119.825 120.500 -0.024 0.000 2.115 119 R HA -0.086 4.253 4.340 -0.001 0.000 0.230 119 R C 2.250 178.507 176.300 -0.072 0.000 1.111 119 R CA 1.143 57.220 56.100 -0.039 0.000 0.976 119 R CB -0.215 30.064 30.300 -0.036 0.000 0.870 119 R HN 0.318 nan 8.270 nan 0.000 0.445 120 M N 0.141 119.693 119.600 -0.079 0.000 2.394 120 M HA -0.084 4.396 4.480 -0.001 0.000 0.264 120 M C 1.780 177.974 176.300 -0.178 0.000 1.073 120 M CA 1.233 56.461 55.300 -0.120 0.000 1.111 120 M CB 0.122 32.669 32.600 -0.090 0.000 1.401 120 M HN 0.155 nan 8.290 nan 0.000 0.448 121 L N -0.872 120.282 121.223 -0.116 0.000 2.127 121 L HA -0.158 4.182 4.340 -0.001 0.000 0.203 121 L C 2.489 179.300 176.870 -0.099 0.000 1.080 121 L CA 1.061 55.864 54.840 -0.061 0.000 0.768 121 L CB -0.467 41.592 42.059 -0.000 0.000 0.924 121 L HN 0.297 nan 8.230 nan 0.000 0.444 122 Q N 0.141 119.901 119.800 -0.065 0.000 2.112 122 Q HA -0.282 4.057 4.340 -0.001 0.000 0.206 122 Q C 1.888 177.821 176.000 -0.111 0.000 0.987 122 Q CA 1.861 57.635 55.803 -0.049 0.000 0.858 122 Q CB 0.071 28.788 28.738 -0.035 0.000 0.905 122 Q HN 0.530 nan 8.270 nan 0.000 0.420 123 Q N -0.290 119.407 119.800 -0.172 0.000 2.444 123 Q HA 0.025 4.365 4.340 -0.001 0.000 0.206 123 Q C -0.413 175.372 176.000 -0.359 0.000 0.948 123 Q CA 0.215 55.894 55.803 -0.207 0.000 0.946 123 Q CB 0.445 29.080 28.738 -0.172 0.000 1.027 123 Q HN 0.205 nan 8.270 nan 0.000 0.513 124 K N 0.432 120.463 120.400 -0.616 0.000 3.129 124 K HA -0.190 4.129 4.320 -0.001 0.000 0.273 124 K C -0.774 174.991 176.600 -1.391 0.000 1.123 124 K CA 0.638 56.145 56.287 -1.299 0.000 0.800 124 K CB -1.458 30.599 32.500 -0.737 0.000 1.238 124 K HN 0.303 nan 8.250 nan 0.000 0.492 125 R N 0.261 120.236 120.500 -0.875 0.000 2.825 125 R HA 0.129 4.468 4.340 -0.001 0.000 0.261 125 R C 0.732 176.814 176.300 -0.363 0.000 1.341 125 R CA -0.413 55.372 56.100 -0.525 0.000 1.353 125 R CB -0.222 29.917 30.300 -0.269 0.000 1.191 125 R HN 0.257 nan 8.270 nan 0.000 0.590 126 W N 0.925 122.221 121.300 -0.008 0.000 2.335 126 W HA -0.173 4.486 4.660 -0.000 0.000 0.311 126 W C 1.045 177.566 176.519 0.004 0.000 1.213 126 W CA 0.718 58.065 57.345 0.003 0.000 1.274 126 W CB -0.091 29.381 29.460 0.019 0.000 1.148 126 W HN 0.393 nan 8.180 nan 0.000 0.498 127 D N 0.191 120.702 120.400 0.185 0.000 2.144 127 D HA -0.147 4.492 4.640 -0.001 0.000 0.200 127 D C 1.771 178.104 176.300 0.055 0.000 0.978 127 D CA 1.496 55.562 54.000 0.110 0.000 0.833 127 D CB -0.564 40.283 40.800 0.078 0.000 0.961 127 D HN 0.299 nan 8.370 nan 0.000 0.470 128 E N 0.419 120.629 120.200 0.016 0.000 2.106 128 E HA -0.047 4.303 4.350 -0.001 0.000 0.192 128 E C 2.066 178.667 176.600 0.002 0.000 0.984 128 E CA 0.848 57.244 56.400 -0.007 0.000 0.806 128 E CB -0.048 29.628 29.700 -0.040 0.000 0.750 128 E HN 0.222 nan 8.360 nan 0.000 0.458 129 A N 1.436 124.264 122.820 0.014 0.000 1.969 129 A HA -0.046 4.274 4.320 -0.001 0.000 0.218 129 A C 2.346 179.956 177.584 0.043 0.000 1.169 129 A CA 1.491 53.536 52.037 0.014 0.000 0.635 129 A CB -0.419 18.591 19.000 0.017 0.000 0.810 129 A HN 0.278 nan 8.150 nan 0.000 0.445 130 A N -0.904 121.963 122.820 0.078 0.000 1.929 130 A HA 0.092 4.411 4.320 -0.001 0.000 0.216 130 A C 2.208 179.799 177.584 0.012 0.000 1.176 130 A CA 1.448 53.533 52.037 0.079 0.000 0.628 130 A CB -0.777 18.284 19.000 0.102 0.000 0.816 130 A HN 0.340 nan 8.150 nan 0.000 0.444 131 V N 1.163 121.079 119.914 0.003 0.000 2.343 131 V HA -0.232 3.887 4.120 -0.001 0.000 0.247 131 V C 2.477 178.550 176.094 -0.034 0.000 1.051 131 V CA 2.211 64.492 62.300 -0.032 0.000 1.036 131 V CB -0.695 31.119 31.823 -0.015 0.000 0.654 131 V HN 0.759 nan 8.190 nan 0.000 0.451 132 N N -0.088 118.612 118.700 0.000 0.000 2.270 132 N HA -0.092 4.647 4.740 -0.001 0.000 0.181 132 N C 1.840 177.388 175.510 0.063 0.000 1.016 132 N CA 1.229 54.288 53.050 0.014 0.000 0.870 132 N CB -0.054 38.443 38.487 0.016 0.000 0.979 132 N HN 0.454 nan 8.380 nan 0.000 0.431 133 L N 0.717 122.004 121.223 0.107 0.000 2.141 133 L HA -0.055 4.284 4.340 -0.001 0.000 0.209 133 L C 2.475 179.481 176.870 0.225 0.000 1.094 133 L CA 0.940 55.948 54.840 0.279 0.000 0.763 133 L CB -0.330 41.909 42.059 0.301 0.000 0.908 133 L HN 0.152 nan 8.230 nan 0.000 0.437 134 A N -0.236 122.537 122.820 -0.077 0.000 2.067 134 A HA -0.120 4.199 4.320 -0.001 0.000 0.219 134 A C 1.256 178.706 177.584 -0.223 0.000 1.158 134 A CA 0.815 52.539 52.037 -0.522 0.000 0.661 134 A CB -0.253 18.286 19.000 -0.768 0.000 0.801 134 A HN 0.233 nan 8.150 nan 0.000 0.452 135 K N 1.731 122.114 120.400 -0.029 0.000 2.307 135 K HA 0.281 4.600 4.320 -0.001 0.000 0.240 135 K C -0.586 176.066 176.600 0.087 0.000 1.214 135 K CA 0.217 56.528 56.287 0.038 0.000 1.149 135 K CB 0.121 32.621 32.500 0.001 0.000 1.668 135 K HN 0.483 nan 8.250 nan 0.000 0.314 136 S N -0.850 114.977 115.700 0.211 0.000 2.607 136 S HA 0.341 4.810 4.470 -0.001 0.000 0.273 136 S C 0.492 175.253 174.600 0.268 0.000 1.148 136 S CA -1.245 57.089 58.200 0.224 0.000 0.833 136 S CB 1.800 65.234 63.200 0.389 0.000 1.130 136 S HN 0.489 nan 8.310 nan 0.000 0.470 137 R N -0.332 120.301 120.500 0.221 0.000 2.148 137 R HA -0.037 4.302 4.340 -0.001 0.000 0.227 137 R C 1.741 178.208 176.300 0.278 0.000 1.103 137 R CA 1.496 57.715 56.100 0.199 0.000 0.983 137 R CB -0.431 29.962 30.300 0.155 0.000 0.874 137 R HN 0.762 nan 8.270 nan 0.000 0.451 138 W N 0.593 122.012 121.300 0.198 0.000 2.333 138 W HA -0.272 4.388 4.660 -0.000 0.000 0.316 138 W C 1.396 178.038 176.519 0.205 0.000 1.215 138 W CA 1.504 58.987 57.345 0.231 0.000 1.278 138 W CB -0.911 28.770 29.460 0.368 0.000 1.154 138 W HN 0.199 nan 8.180 nan 0.000 0.486 139 Y N 1.665 122.006 120.300 0.067 0.000 2.584 139 Y HA 0.191 4.740 4.550 -0.001 0.000 0.317 139 Y C 2.088 177.949 175.900 -0.065 0.000 1.208 139 Y CA 0.460 58.467 58.100 -0.155 0.000 1.299 139 Y CB -0.926 37.536 38.460 0.002 0.000 1.047 139 Y HN 0.072 nan 8.280 nan 0.000 0.506 140 A N 0.089 122.892 122.820 -0.028 0.000 1.971 140 A HA -0.353 3.966 4.320 -0.001 0.000 0.222 140 A C 2.234 179.808 177.584 -0.016 0.000 1.182 140 A CA 2.322 54.345 52.037 -0.023 0.000 0.649 140 A CB -0.716 18.296 19.000 0.020 0.000 0.818 140 A HN 0.663 nan 8.150 nan 0.000 0.458 141 Q N -1.101 118.720 119.800 0.035 0.000 1.917 141 Q HA -0.115 4.224 4.340 -0.001 0.000 0.205 141 Q C 0.671 176.686 176.000 0.024 0.000 0.988 141 Q CA 1.966 57.815 55.803 0.075 0.000 0.851 141 Q CB -0.051 28.815 28.738 0.214 0.000 0.916 141 Q HN 0.714 nan 8.270 nan 0.000 0.424 142 T N -2.964 111.569 114.554 -0.035 0.000 3.428 142 T HA 0.318 4.667 4.350 -0.001 0.000 0.301 142 T C -2.574 171.972 174.700 -0.257 0.000 1.323 142 T CA -1.557 60.489 62.100 -0.089 0.000 1.647 142 T CB 1.217 70.102 68.868 0.027 0.000 0.871 142 T HN 0.011 nan 8.240 nan 0.000 0.627 143 P HA -0.158 nan 4.420 nan 0.000 0.213 143 P C 1.590 178.673 177.300 -0.362 0.000 1.176 143 P CA 1.373 64.203 63.100 -0.450 0.000 0.919 143 P CB 0.096 31.549 31.700 -0.412 0.000 0.791 144 N N -0.640 117.921 118.700 -0.233 0.000 2.223 144 N HA -0.172 4.567 4.740 -0.001 0.000 0.185 144 N C 1.930 177.350 175.510 -0.150 0.000 1.016 144 N CA 1.106 54.056 53.050 -0.167 0.000 0.863 144 N CB -0.522 37.891 38.487 -0.122 0.000 0.983 144 N HN 0.302 nan 8.380 nan 0.000 0.429 145 R N 0.983 121.399 120.500 -0.140 0.000 2.075 145 R HA 0.126 4.465 4.340 -0.001 0.000 0.226 145 R C 2.138 178.360 176.300 -0.131 0.000 1.114 145 R CA 1.117 57.172 56.100 -0.075 0.000 0.972 145 R CB -0.292 30.021 30.300 0.023 0.000 0.869 145 R HN 0.040 nan 8.270 nan 0.000 0.437 146 A N 2.525 125.104 122.820 -0.401 0.000 1.892 146 A HA -0.242 4.077 4.320 -0.001 0.000 0.218 146 A C 1.972 179.402 177.584 -0.257 0.000 1.188 146 A CA 2.098 53.644 52.037 -0.818 0.000 0.631 146 A CB -0.539 17.690 19.000 -1.285 0.000 0.822 146 A HN 0.569 nan 8.150 nan 0.000 0.447 147 K N -0.491 119.860 120.400 -0.081 0.000 2.063 147 K HA -0.193 4.126 4.320 -0.001 0.000 0.208 147 K C 2.164 178.767 176.600 0.004 0.000 1.048 147 K CA 1.425 57.740 56.287 0.046 0.000 0.928 147 K CB -0.348 32.184 32.500 0.053 0.000 0.713 147 K HN 0.409 nan 8.250 nan 0.000 0.442 148 R N 0.948 121.413 120.500 -0.059 0.000 2.083 148 R HA -0.096 4.243 4.340 -0.001 0.000 0.237 148 R C 2.459 178.816 176.300 0.094 0.000 1.137 148 R CA 1.528 57.572 56.100 -0.092 0.000 0.951 148 R CB -0.489 29.614 30.300 -0.328 0.000 0.851 148 R HN 0.044 nan 8.270 nan 0.000 0.434 149 V N 1.238 121.246 119.914 0.157 0.000 2.379 149 V HA -0.198 3.921 4.120 -0.001 0.000 0.245 149 V C 2.274 178.489 176.094 0.202 0.000 1.044 149 V CA 1.465 63.884 62.300 0.197 0.000 1.036 149 V CB -0.339 31.711 31.823 0.377 0.000 0.664 149 V HN 0.284 nan 8.190 nan 0.000 0.453 150 I N 0.077 120.812 120.570 0.275 0.000 2.151 150 I HA -0.300 3.869 4.170 -0.001 0.000 0.243 150 I C 2.542 178.805 176.117 0.244 0.000 1.080 150 I CA 2.054 63.556 61.300 0.337 0.000 1.339 150 I CB -0.587 37.537 38.000 0.207 0.000 1.039 150 I HN 0.309 nan 8.210 nan 0.000 0.409 151 T N -0.044 114.584 114.554 0.124 0.000 2.867 151 T HA -0.143 4.206 4.350 -0.001 0.000 0.268 151 T C 1.843 176.554 174.700 0.018 0.000 1.057 151 T CA 1.856 63.996 62.100 0.067 0.000 1.136 151 T CB -0.219 68.670 68.868 0.035 0.000 0.874 151 T HN 0.407 nan 8.240 nan 0.000 0.466 152 T N 1.717 116.265 114.554 -0.010 0.000 2.674 152 T HA -0.057 4.293 4.350 -0.001 0.000 0.265 152 T C 1.536 176.104 174.700 -0.221 0.000 1.039 152 T CA 1.039 63.033 62.100 -0.177 0.000 1.150 152 T CB -0.540 68.186 68.868 -0.235 0.000 0.864 152 T HN 0.260 nan 8.240 nan 0.000 0.427 153 F N 1.381 121.271 119.950 -0.100 0.000 2.250 153 F HA -0.016 4.511 4.527 -0.001 0.000 0.301 153 F C 2.509 178.191 175.800 -0.197 0.000 1.077 153 F CA 0.690 58.614 58.000 -0.128 0.000 1.348 153 F CB -0.440 38.586 39.000 0.043 0.000 1.040 153 F HN 0.020 nan 8.300 nan 0.000 0.509 154 R N -0.219 120.335 120.500 0.089 0.000 2.055 154 R HA -0.103 4.236 4.340 -0.001 0.000 0.226 154 R C 2.339 178.546 176.300 -0.156 0.000 1.135 154 R CA 1.917 58.041 56.100 0.040 0.000 0.959 154 R CB -0.415 29.941 30.300 0.093 0.000 0.854 154 R HN 0.360 nan 8.270 nan 0.000 0.431 155 T N -3.652 110.806 114.554 -0.160 0.000 3.035 155 T HA 0.143 4.492 4.350 -0.001 0.000 0.259 155 T C 1.380 175.899 174.700 -0.301 0.000 1.078 155 T CA 0.627 62.616 62.100 -0.186 0.000 1.132 155 T CB 0.314 69.118 68.868 -0.107 0.000 0.900 155 T HN 0.428 nan 8.240 nan 0.000 0.480 156 G N 1.823 110.390 108.800 -0.388 0.000 2.168 156 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.257 156 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.257 156 G C 0.243 174.901 174.900 -0.404 0.000 0.997 156 G CA 0.813 45.645 45.100 -0.446 0.000 0.708 156 G HN 1.239 nan 8.290 nan 0.000 0.520 157 T N -4.664 109.680 114.554 -0.351 0.000 2.926 157 T HA 0.581 4.931 4.350 -0.001 0.000 0.289 157 T C 0.485 174.996 174.700 -0.316 0.000 1.054 157 T CA -0.536 61.392 62.100 -0.286 0.000 1.015 157 T CB 1.473 70.286 68.868 -0.092 0.000 1.167 157 T HN 0.256 nan 8.240 nan 0.000 0.526 158 W N 0.087 121.390 121.300 0.006 0.000 3.353 158 W HA 0.216 4.876 4.660 -0.001 0.000 0.304 158 W C 1.033 177.626 176.519 0.124 0.000 1.273 158 W CA -0.584 56.804 57.345 0.072 0.000 1.773 158 W CB 0.136 29.611 29.460 0.025 0.000 1.095 158 W HN 0.743 nan 8.180 nan 0.000 0.676 159 D N 0.847 121.382 120.400 0.225 0.000 2.172 159 D HA -0.235 4.404 4.640 -0.001 0.000 0.196 159 D C 2.190 178.564 176.300 0.123 0.000 0.999 159 D CA 1.760 55.847 54.000 0.144 0.000 0.856 159 D CB -0.486 40.355 40.800 0.068 0.000 0.934 159 D HN 0.208 nan 8.370 nan 0.000 0.453 160 A N -0.455 122.441 122.820 0.127 0.000 2.121 160 A HA -0.148 4.171 4.320 -0.001 0.000 0.218 160 A C 1.462 178.933 177.584 -0.189 0.000 1.154 160 A CA 0.753 52.767 52.037 -0.037 0.000 0.679 160 A CB -0.604 18.342 19.000 -0.090 0.000 0.795 160 A HN 0.268 nan 8.150 nan 0.000 0.458 161 Y N 0.374 120.749 120.300 0.125 0.000 2.482 161 Y HA 0.139 4.689 4.550 -0.001 0.000 0.270 161 Y C 1.080 177.010 175.900 0.051 0.000 1.152 161 Y CA 0.533 58.697 58.100 0.107 0.000 1.292 161 Y CB 0.253 38.812 38.460 0.165 0.000 1.070 161 Y HN 0.346 nan 8.280 nan 0.000 0.528 162 K N 0.000 120.478 120.400 0.129 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.329 56.287 0.070 0.000 0.838 162 K CB 0.000 32.544 32.500 0.073 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543