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 1l30_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKLVYDS LDAVRRCALI 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 0.000 175.797 176.300 -0.838 0.000 1.140 1 M CA 0.000 54.765 55.300 -0.892 0.000 0.988 1 M CB 0.000 31.579 32.600 -1.701 0.000 1.302 2 N N 2.283 120.617 118.700 -0.609 0.000 2.902 2 N HA 0.502 5.241 4.740 -0.002 0.000 0.268 2 N C -0.085 175.300 175.510 -0.209 0.000 1.450 2 N CA -0.880 52.021 53.050 -0.249 0.000 0.819 2 N CB 0.460 38.919 38.487 -0.047 0.000 1.540 2 N HN 0.589 nan 8.380 nan 0.000 0.545 3 I N -0.332 120.183 120.570 -0.093 0.000 2.264 3 I HA -0.042 4.127 4.170 -0.002 0.000 0.248 3 I C 1.176 177.089 176.117 -0.340 0.000 1.111 3 I CA 1.401 62.564 61.300 -0.227 0.000 1.382 3 I CB -0.546 37.268 38.000 -0.310 0.000 1.060 3 I HN 0.611 nan 8.210 nan 0.000 0.418 4 F N 0.839 120.696 119.950 -0.155 0.000 2.102 4 F HA -0.178 4.348 4.527 -0.001 0.000 0.298 4 F C 2.531 178.359 175.800 0.047 0.000 1.105 4 F CA 1.845 59.781 58.000 -0.107 0.000 1.239 4 F CB -0.737 38.172 39.000 -0.152 0.000 0.991 4 F HN 0.091 nan 8.300 nan 0.000 0.474 5 E N -0.175 120.084 120.200 0.098 0.000 2.110 5 E HA -0.250 4.099 4.350 -0.002 0.000 0.193 5 E C 2.213 178.760 176.600 -0.088 0.000 0.988 5 E CA 1.202 57.596 56.400 -0.010 0.000 0.804 5 E CB -0.243 29.374 29.700 -0.138 0.000 0.745 5 E HN 0.413 nan 8.360 nan 0.000 0.458 6 M N 0.570 120.033 119.600 -0.229 0.000 2.067 6 M HA -0.190 4.289 4.480 -0.002 0.000 0.260 6 M C 2.141 178.365 176.300 -0.127 0.000 1.069 6 M CA 1.521 56.609 55.300 -0.352 0.000 1.117 6 M CB -0.018 32.342 32.600 -0.400 0.000 1.334 6 M HN 0.119 nan 8.290 nan 0.000 0.407 7 L N -0.354 120.821 121.223 -0.079 0.000 2.131 7 L HA -0.206 4.133 4.340 -0.002 0.000 0.210 7 L C 2.578 179.438 176.870 -0.016 0.000 1.092 7 L CA 1.114 55.922 54.840 -0.054 0.000 0.759 7 L CB -0.627 41.329 42.059 -0.172 0.000 0.903 7 L HN 0.329 nan 8.230 nan 0.000 0.435 8 R N 0.840 121.369 120.500 0.048 0.000 2.096 8 R HA -0.143 4.196 4.340 -0.002 0.000 0.235 8 R C 2.011 178.305 176.300 -0.010 0.000 1.127 8 R CA 1.576 57.648 56.100 -0.046 0.000 0.968 8 R CB -0.496 29.828 30.300 0.039 0.000 0.861 8 R HN 0.276 nan 8.270 nan 0.000 0.440 9 I N 0.432 121.032 120.570 0.050 0.000 2.202 9 I HA -0.240 3.929 4.170 -0.002 0.000 0.242 9 I C 1.511 177.690 176.117 0.102 0.000 1.091 9 I CA 1.585 62.942 61.300 0.096 0.000 1.368 9 I CB -0.288 37.833 38.000 0.202 0.000 1.058 9 I HN 0.194 nan 8.210 nan 0.000 0.410 10 D N 0.298 120.782 120.400 0.140 0.000 2.144 10 D HA -0.128 4.511 4.640 -0.002 0.000 0.200 10 D C 2.103 178.460 176.300 0.094 0.000 0.978 10 D CA 1.084 55.167 54.000 0.139 0.000 0.833 10 D CB -0.022 40.894 40.800 0.193 0.000 0.961 10 D HN 0.333 nan 8.370 nan 0.000 0.470 11 E N -0.157 120.080 120.200 0.062 0.000 2.340 11 E HA 0.234 4.583 4.350 -0.002 0.000 0.198 11 E C 1.337 177.949 176.600 0.020 0.000 0.961 11 E CA 0.517 56.964 56.400 0.078 0.000 0.905 11 E CB 0.760 30.512 29.700 0.087 0.000 0.884 11 E HN 0.187 nan 8.360 nan 0.000 0.491 12 G N 1.524 110.304 108.800 -0.033 0.000 2.760 12 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.246 12 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.246 12 G C -1.077 173.769 174.900 -0.091 0.000 1.359 12 G CA -0.175 44.884 45.100 -0.067 0.000 0.861 12 G HN 0.157 nan 8.290 nan 0.000 0.541 13 L N -0.031 121.135 121.223 -0.095 0.000 2.438 13 L HA 0.879 5.218 4.340 -0.002 0.000 0.270 13 L C -0.119 176.704 176.870 -0.078 0.000 0.972 13 L CA -0.742 54.053 54.840 -0.074 0.000 0.831 13 L CB 1.727 43.748 42.059 -0.062 0.000 1.273 13 L HN 0.794 nan 8.230 nan 0.000 0.405 14 R N 5.561 126.039 120.500 -0.037 0.000 2.538 14 R HA 0.463 4.802 4.340 -0.002 0.000 0.292 14 R C -0.016 176.332 176.300 0.081 0.000 1.008 14 R CA -0.662 55.417 56.100 -0.035 0.000 0.896 14 R CB 1.864 32.031 30.300 -0.221 0.000 1.187 14 R HN 0.736 nan 8.270 nan 0.000 0.440 15 L N 1.253 122.510 121.223 0.056 0.000 2.591 15 L HA 0.166 4.505 4.340 -0.002 0.000 0.228 15 L C 0.559 177.480 176.870 0.086 0.000 1.133 15 L CA 0.535 55.414 54.840 0.066 0.000 0.880 15 L CB -0.164 41.916 42.059 0.036 0.000 1.033 15 L HN 0.300 nan 8.230 nan 0.000 0.450 16 K N 0.616 121.086 120.400 0.117 0.000 2.259 16 K HA 0.460 4.779 4.320 -0.002 0.000 0.249 16 K C -0.269 176.451 176.600 0.200 0.000 0.942 16 K CA -0.624 55.736 56.287 0.121 0.000 0.816 16 K CB 1.468 34.023 32.500 0.092 0.000 1.155 16 K HN -0.142 nan 8.250 nan 0.000 0.428 17 I N 4.922 125.577 120.570 0.142 0.000 2.845 17 I HA -0.041 4.128 4.170 -0.002 0.000 0.296 17 I C -0.149 176.117 176.117 0.248 0.000 1.216 17 I CA 0.601 61.986 61.300 0.141 0.000 1.438 17 I CB -0.164 37.861 38.000 0.041 0.000 1.342 17 I HN 0.637 nan 8.210 nan 0.000 0.577 18 Y N 4.362 124.766 120.300 0.173 0.000 2.677 18 Y HA 0.649 5.198 4.550 -0.002 0.000 0.334 18 Y C -1.236 174.768 175.900 0.174 0.000 1.154 18 Y CA -1.577 56.617 58.100 0.156 0.000 1.070 18 Y CB 0.978 39.492 38.460 0.090 0.000 1.294 18 Y HN 0.264 nan 8.280 nan 0.000 0.475 19 K N 2.120 122.622 120.400 0.169 0.000 2.159 19 K HA 0.230 4.549 4.320 -0.002 0.000 0.266 19 K C -0.915 175.731 176.600 0.077 0.000 0.975 19 K CA -0.853 55.412 56.287 -0.037 0.000 0.865 19 K CB 1.225 33.656 32.500 -0.114 0.000 1.087 19 K HN 0.830 nan 8.250 nan 0.000 0.446 20 D N 0.535 120.913 120.400 -0.037 0.000 2.425 20 D HA -0.053 4.586 4.640 -0.002 0.000 0.274 20 D C 1.130 177.447 176.300 0.029 0.000 1.242 20 D CA -0.190 53.862 54.000 0.087 0.000 1.060 20 D CB -0.039 40.796 40.800 0.058 0.000 1.112 20 D HN 0.551 nan 8.370 nan 0.000 0.561 21 T N -2.929 111.650 114.554 0.041 0.000 2.915 21 T HA -0.116 4.233 4.350 -0.002 0.000 0.269 21 T C 1.119 175.766 174.700 -0.089 0.000 1.071 21 T CA 0.850 62.948 62.100 -0.003 0.000 1.132 21 T CB -0.269 68.611 68.868 0.021 0.000 0.878 21 T HN 0.405 nan 8.240 nan 0.000 0.479 22 E N 1.085 121.183 120.200 -0.170 0.000 2.489 22 E HA 0.229 4.578 4.350 -0.002 0.000 0.193 22 E C 1.563 177.805 176.600 -0.596 0.000 1.057 22 E CA 0.511 56.685 56.400 -0.376 0.000 0.866 22 E CB -0.012 29.383 29.700 -0.509 0.000 0.916 22 E HN 0.769 nan 8.360 nan 0.000 0.500 23 G N 1.145 109.704 108.800 -0.401 0.000 2.141 23 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.242 23 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.242 23 G C -0.051 174.621 174.900 -0.380 0.000 0.982 23 G CA 0.046 44.931 45.100 -0.358 0.000 0.662 23 G HN 0.316 nan 8.290 nan 0.000 0.527 24 Y N -0.786 119.398 120.300 -0.193 0.000 2.335 24 Y HA 0.557 5.106 4.550 -0.002 0.000 0.323 24 Y C 1.015 176.751 175.900 -0.273 0.000 1.224 24 Y CA -1.432 56.524 58.100 -0.239 0.000 1.241 24 Y CB 0.812 39.198 38.460 -0.124 0.000 1.235 24 Y HN 0.147 nan 8.280 nan 0.000 0.492 25 Y N 1.726 122.071 120.300 0.074 0.000 2.650 25 Y HA 0.117 4.666 4.550 -0.002 0.000 0.331 25 Y C 0.376 176.188 175.900 -0.148 0.000 1.165 25 Y CA 0.268 58.332 58.100 -0.060 0.000 1.473 25 Y CB 0.343 38.788 38.460 -0.025 0.000 1.224 25 Y HN 0.535 nan 8.280 nan 0.000 0.533 26 T N 4.776 119.230 114.554 -0.167 0.000 2.864 26 T HA 0.688 5.037 4.350 -0.002 0.000 0.299 26 T C -1.288 173.213 174.700 -0.331 0.000 1.166 26 T CA -0.743 61.153 62.100 -0.340 0.000 1.007 26 T CB 2.220 70.707 68.868 -0.635 0.000 1.219 26 T HN 0.530 nan 8.240 nan 0.000 0.506 27 I N -0.520 120.031 120.570 -0.032 0.000 3.066 27 I HA 0.574 4.743 4.170 -0.002 0.000 0.307 27 I C 0.446 176.740 176.117 0.295 0.000 1.366 27 I CA 0.410 61.824 61.300 0.190 0.000 0.972 27 I CB 1.601 39.687 38.000 0.143 0.000 1.307 27 I HN 0.951 nan 8.210 nan 0.000 0.470 28 G N 4.492 113.461 108.800 0.282 0.000 2.514 28 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.265 28 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.265 28 G C -0.172 174.817 174.900 0.148 0.000 1.150 28 G CA 0.271 45.476 45.100 0.174 0.000 0.959 28 G HN 0.761 nan 8.290 nan 0.000 0.556 29 I N 2.723 123.336 120.570 0.071 0.000 2.325 29 I HA 0.495 4.664 4.170 -0.002 0.000 0.285 29 I C 1.364 177.584 176.117 0.172 0.000 1.128 29 I CA 0.937 62.193 61.300 -0.073 0.000 1.261 29 I CB 0.318 37.930 38.000 -0.648 0.000 1.529 29 I HN 1.887 nan 8.210 nan 0.000 0.557 30 G N 2.436 111.411 108.800 0.292 0.000 2.176 30 G HA2 -0.346 3.613 3.960 -0.002 0.000 0.252 30 G HA3 -0.346 3.613 3.960 -0.002 0.000 0.252 30 G C 0.169 175.211 174.900 0.237 0.000 1.024 30 G CA -0.080 45.231 45.100 0.351 0.000 0.755 30 G HN 0.712 nan 8.290 nan 0.000 0.507 31 H N -0.138 119.014 119.070 0.137 0.000 2.969 31 H HA 0.533 5.088 4.556 -0.002 0.000 0.269 31 H C 0.757 176.082 175.328 -0.005 0.000 1.223 31 H CA -0.810 55.268 56.048 0.051 0.000 1.400 31 H CB 0.219 30.033 29.762 0.086 0.000 1.500 31 H HN 0.386 nan 8.280 nan 0.000 0.486 32 L N 5.394 126.374 121.223 -0.406 0.000 2.559 32 L HA 0.003 4.342 4.340 -0.002 0.000 0.274 32 L C -0.077 176.600 176.870 -0.323 0.000 1.205 32 L CA 0.574 55.242 54.840 -0.287 0.000 0.907 32 L CB 0.247 42.160 42.059 -0.243 0.000 1.153 32 L HN 0.849 nan 8.230 nan 0.000 0.490 33 L N 3.076 124.231 121.223 -0.113 0.000 2.200 33 L HA 0.235 4.574 4.340 -0.002 0.000 0.200 33 L C 0.848 177.688 176.870 -0.049 0.000 1.072 33 L CA 0.831 55.654 54.840 -0.030 0.000 0.787 33 L CB -0.084 42.005 42.059 0.051 0.000 0.957 33 L HN 0.806 nan 8.230 nan 0.000 0.459 34 T N -1.819 112.710 114.554 -0.042 0.000 2.886 34 T HA 0.202 4.551 4.350 -0.002 0.000 0.330 34 T C -0.348 174.251 174.700 -0.168 0.000 1.488 34 T CA -0.669 61.386 62.100 -0.075 0.000 1.054 34 T CB 1.533 70.402 68.868 0.001 0.000 1.348 34 T HN -0.007 nan 8.240 nan 0.000 0.489 35 K N 1.343 121.550 120.400 -0.322 0.000 2.444 35 K HA 0.163 4.482 4.320 -0.002 0.000 0.193 35 K C 0.995 177.504 176.600 -0.151 0.000 1.024 35 K CA -0.049 55.878 56.287 -0.601 0.000 1.077 35 K CB 0.272 32.343 32.500 -0.716 0.000 0.833 35 K HN 0.525 nan 8.250 nan 0.000 0.517 36 S N 1.666 117.354 115.700 -0.019 0.000 2.576 36 S HA 0.135 4.604 4.470 -0.002 0.000 0.276 36 S C -1.809 172.902 174.600 0.185 0.000 1.339 36 S CA -1.293 56.948 58.200 0.069 0.000 1.039 36 S CB 0.868 64.097 63.200 0.048 0.000 0.902 36 S HN -0.094 nan 8.310 nan 0.000 0.516 37 P HA 0.114 nan 4.420 nan 0.000 0.241 37 P C 0.119 177.607 177.300 0.313 0.000 1.191 37 P CA 0.223 63.446 63.100 0.205 0.000 0.771 37 P CB -0.024 31.745 31.700 0.116 0.000 0.929 38 S N 0.542 116.371 115.700 0.215 0.000 2.465 38 S HA 0.173 4.642 4.470 -0.002 0.000 0.279 38 S C 1.025 175.614 174.600 -0.018 0.000 1.201 38 S CA -0.690 57.580 58.200 0.117 0.000 1.053 38 S CB 0.089 63.317 63.200 0.046 0.000 0.953 38 S HN -0.097 nan 8.310 nan 0.000 0.488 39 L N 5.886 127.012 121.223 -0.162 0.000 2.353 39 L HA 0.035 4.374 4.340 -0.002 0.000 0.220 39 L C 1.736 178.422 176.870 -0.307 0.000 1.133 39 L CA 1.686 56.194 54.840 -0.553 0.000 0.798 39 L CB -0.559 41.305 42.059 -0.324 0.000 0.922 39 L HN 0.649 nan 8.230 nan 0.000 0.445 40 N N 0.143 118.755 118.700 -0.146 0.000 2.207 40 N HA -0.041 4.698 4.740 -0.002 0.000 0.182 40 N C 1.872 177.331 175.510 -0.085 0.000 1.020 40 N CA 1.376 54.369 53.050 -0.095 0.000 0.858 40 N CB -0.274 38.184 38.487 -0.048 0.000 0.991 40 N HN 0.499 nan 8.380 nan 0.000 0.427 41 A N 1.076 123.856 122.820 -0.067 0.000 1.940 41 A HA -0.053 4.267 4.320 -0.002 0.000 0.219 41 A C 2.328 179.874 177.584 -0.064 0.000 1.176 41 A CA 2.016 54.027 52.037 -0.042 0.000 0.631 41 A CB -0.699 18.297 19.000 -0.007 0.000 0.814 41 A HN 0.330 nan 8.150 nan 0.000 0.446 42 A N -0.466 122.272 122.820 -0.137 0.000 1.898 42 A HA -0.097 4.222 4.320 -0.002 0.000 0.216 42 A C 2.087 179.599 177.584 -0.120 0.000 1.181 42 A CA 1.764 53.708 52.037 -0.156 0.000 0.620 42 A CB -0.372 18.389 19.000 -0.398 0.000 0.819 42 A HN 0.504 nan 8.150 nan 0.000 0.442 43 K N -0.323 119.993 120.400 -0.141 0.000 2.147 43 K HA -0.088 4.231 4.320 -0.002 0.000 0.205 43 K C 2.385 178.956 176.600 -0.048 0.000 1.049 43 K CA 1.277 57.511 56.287 -0.087 0.000 0.936 43 K CB -0.128 32.320 32.500 -0.086 0.000 0.722 43 K HN 0.463 nan 8.250 nan 0.000 0.446 44 S N 0.624 116.297 115.700 -0.046 0.000 2.371 44 S HA -0.114 4.355 4.470 -0.002 0.000 0.224 44 S C 1.774 176.365 174.600 -0.014 0.000 1.029 44 S CA 0.978 59.162 58.200 -0.026 0.000 0.978 44 S CB -0.053 63.132 63.200 -0.025 0.000 0.833 44 S HN 0.178 nan 8.310 nan 0.000 0.466 45 E N 1.036 121.229 120.200 -0.013 0.000 2.077 45 E HA -0.106 4.243 4.350 -0.002 0.000 0.193 45 E C 2.076 178.688 176.600 0.021 0.000 0.989 45 E CA 0.861 57.265 56.400 0.007 0.000 0.800 45 E CB -0.660 29.047 29.700 0.011 0.000 0.746 45 E HN 0.480 nan 8.360 nan 0.000 0.452 46 L N 1.913 123.144 121.223 0.012 0.000 1.989 46 L HA -0.198 4.141 4.340 -0.002 0.000 0.211 46 L C 1.595 178.467 176.870 0.004 0.000 1.071 46 L CA 2.019 56.869 54.840 0.016 0.000 0.749 46 L CB -0.581 41.481 42.059 0.005 0.000 0.890 46 L HN -0.071 nan 8.230 nan 0.000 0.431 47 D N -0.393 120.005 120.400 -0.004 0.000 2.144 47 D HA -0.232 4.407 4.640 -0.002 0.000 0.199 47 D C 2.142 178.440 176.300 -0.003 0.000 0.984 47 D CA 1.446 55.443 54.000 -0.005 0.000 0.834 47 D CB -0.117 40.678 40.800 -0.008 0.000 0.955 47 D HN 0.446 nan 8.370 nan 0.000 0.465 48 K N 0.593 120.993 120.400 0.000 0.000 2.097 48 K HA -0.080 4.239 4.320 -0.002 0.000 0.206 48 K C 1.920 178.523 176.600 0.005 0.000 1.049 48 K CA 1.303 57.592 56.287 0.003 0.000 0.933 48 K CB 0.006 32.509 32.500 0.006 0.000 0.717 48 K HN 0.031 nan 8.250 nan 0.000 0.442 49 A N 0.861 123.685 122.820 0.007 0.000 1.968 49 A HA -0.034 4.285 4.320 -0.002 0.000 0.217 49 A C 1.916 179.484 177.584 -0.027 0.000 1.169 49 A CA 0.918 52.952 52.037 -0.005 0.000 0.638 49 A CB -0.185 18.814 19.000 -0.001 0.000 0.812 49 A HN 0.286 nan 8.150 nan 0.000 0.446 50 I N -1.553 119.004 120.570 -0.021 0.000 2.867 50 I HA 0.123 4.292 4.170 -0.002 0.000 0.265 50 I C 1.796 177.907 176.117 -0.011 0.000 1.162 50 I CA 1.415 62.702 61.300 -0.020 0.000 1.471 50 I CB -1.338 36.653 38.000 -0.016 0.000 1.123 50 I HN 0.508 nan 8.210 nan 0.000 0.440 51 G N 2.719 111.514 108.800 -0.007 0.000 2.132 51 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.228 51 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.228 51 G C 0.384 175.281 174.900 -0.004 0.000 1.000 51 G CA 0.469 45.566 45.100 -0.005 0.000 0.693 51 G HN 0.593 nan 8.290 nan 0.000 0.515 52 R N -1.829 118.669 120.500 -0.004 0.000 2.766 52 R HA 0.576 4.915 4.340 -0.002 0.000 0.270 52 R C -1.249 175.049 176.300 -0.004 0.000 1.035 52 R CA -0.995 55.103 56.100 -0.004 0.000 0.911 52 R CB 0.303 30.601 30.300 -0.003 0.000 1.243 52 R HN -0.010 nan 8.270 nan 0.000 0.460 53 N N 0.090 118.787 118.700 -0.004 0.000 2.415 53 N HA 0.210 4.949 4.740 -0.002 0.000 0.246 53 N C -0.214 175.293 175.510 -0.004 0.000 1.078 53 N CA -0.310 52.737 53.050 -0.005 0.000 0.942 53 N CB 0.812 39.297 38.487 -0.005 0.000 1.140 53 N HN 0.528 nan 8.380 nan 0.000 0.501 54 C N 1.339 120.636 119.300 -0.005 0.000 2.611 54 C HA 0.229 4.688 4.460 -0.002 0.000 0.282 54 C C 1.090 176.079 174.990 -0.002 0.000 1.321 54 C CA -0.317 58.700 59.018 -0.001 0.000 1.747 54 C CB -1.369 26.371 27.740 0.001 0.000 2.124 54 C HN 0.959 nan 8.230 nan 0.000 0.531 55 N N -0.055 118.640 118.700 -0.007 0.000 2.758 55 N HA -0.117 4.622 4.740 -0.002 0.000 0.248 55 N C 0.688 176.193 175.510 -0.007 0.000 1.076 55 N CA 1.396 54.440 53.050 -0.009 0.000 0.696 55 N CB -1.319 37.165 38.487 -0.004 0.000 0.979 55 N HN 0.955 nan 8.380 nan 0.000 0.550 56 G N -2.793 106.001 108.800 -0.010 0.000 2.184 56 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.264 56 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.264 56 G C -0.023 174.889 174.900 0.019 0.000 0.975 56 G CA 0.475 45.572 45.100 -0.004 0.000 0.642 56 G HN 0.997 nan 8.290 nan 0.000 0.536 57 V N 1.688 121.613 119.914 0.018 0.000 2.789 57 V HA 0.805 4.924 4.120 -0.002 0.000 0.311 57 V C 0.367 176.475 176.094 0.024 0.000 1.073 57 V CA -0.357 61.959 62.300 0.028 0.000 0.921 57 V CB 2.042 33.879 31.823 0.022 0.000 1.009 57 V HN 0.780 nan 8.190 nan 0.000 0.426 58 I N 0.706 121.295 120.570 0.031 0.000 3.145 58 I HA 0.875 5.044 4.170 -0.002 0.000 0.313 58 I C 0.124 176.255 176.117 0.024 0.000 1.122 58 I CA -0.611 60.704 61.300 0.024 0.000 0.987 58 I CB 2.566 40.582 38.000 0.026 0.000 1.236 58 I HN 0.668 nan 8.210 nan 0.000 0.453 59 T N -0.873 113.692 114.554 0.018 0.000 2.881 59 T HA 0.322 4.671 4.350 -0.002 0.000 0.278 59 T C 0.766 175.478 174.700 0.019 0.000 0.982 59 T CA -0.483 61.626 62.100 0.016 0.000 0.989 59 T CB 1.831 70.705 68.868 0.010 0.000 1.058 59 T HN 0.885 nan 8.240 nan 0.000 0.529 60 K N 0.467 120.877 120.400 0.016 0.000 2.032 60 K HA -0.202 4.117 4.320 -0.002 0.000 0.209 60 K C 1.688 178.303 176.600 0.024 0.000 1.048 60 K CA 2.233 58.530 56.287 0.018 0.000 0.927 60 K CB -0.525 31.982 32.500 0.011 0.000 0.712 60 K HN 0.733 nan 8.250 nan 0.000 0.441 61 D N 0.219 120.630 120.400 0.018 0.000 2.133 61 D HA -0.187 4.452 4.640 -0.002 0.000 0.192 61 D C 1.699 178.014 176.300 0.026 0.000 1.001 61 D CA 1.790 55.801 54.000 0.018 0.000 0.844 61 D CB 0.058 40.864 40.800 0.009 0.000 0.944 61 D HN 0.357 nan 8.370 nan 0.000 0.447 62 E N -0.067 120.145 120.200 0.021 0.000 2.106 62 E HA -0.127 4.222 4.350 -0.002 0.000 0.192 62 E C 2.109 178.727 176.600 0.030 0.000 0.984 62 E CA 0.900 57.311 56.400 0.017 0.000 0.806 62 E CB -0.081 29.624 29.700 0.009 0.000 0.750 62 E HN 0.279 nan 8.360 nan 0.000 0.458 63 A N 1.191 124.036 122.820 0.043 0.000 1.930 63 A HA -0.212 4.107 4.320 -0.002 0.000 0.217 63 A C 1.895 179.550 177.584 0.119 0.000 1.175 63 A CA 1.345 53.421 52.037 0.065 0.000 0.627 63 A CB -0.290 18.741 19.000 0.051 0.000 0.815 63 A HN 0.130 nan 8.150 nan 0.000 0.443 64 E N -0.612 119.658 120.200 0.117 0.000 2.152 64 E HA -0.150 4.199 4.350 -0.002 0.000 0.192 64 E C 2.026 178.736 176.600 0.184 0.000 0.983 64 E CA 1.168 57.682 56.400 0.191 0.000 0.818 64 E CB -0.039 29.733 29.700 0.120 0.000 0.758 64 E HN 0.678 nan 8.360 nan 0.000 0.467 65 K N 0.948 121.410 120.400 0.103 0.000 2.057 65 K HA -0.125 4.194 4.320 -0.002 0.000 0.206 65 K C 2.012 178.673 176.600 0.101 0.000 1.050 65 K CA 0.845 57.177 56.287 0.076 0.000 0.935 65 K CB -0.015 32.505 32.500 0.033 0.000 0.715 65 K HN 0.067 nan 8.250 nan 0.000 0.439 66 L N 0.309 121.582 121.223 0.082 0.000 2.042 66 L HA -0.180 4.159 4.340 -0.002 0.000 0.210 66 L C 2.432 179.462 176.870 0.266 0.000 1.076 66 L CA 1.525 56.392 54.840 0.045 0.000 0.749 66 L CB -0.502 41.476 42.059 -0.134 0.000 0.893 66 L HN 0.270 nan 8.230 nan 0.000 0.432 67 F N 1.049 121.099 119.950 0.166 0.000 2.095 67 F HA -0.294 4.232 4.527 -0.001 0.000 0.298 67 F C 2.258 178.260 175.800 0.337 0.000 1.104 67 F CA 1.815 59.989 58.000 0.290 0.000 1.232 67 F CB -0.086 39.069 39.000 0.259 0.000 0.987 67 F HN 0.162 nan 8.300 nan 0.000 0.475 68 N N -0.146 118.719 118.700 0.276 0.000 2.069 68 N HA -0.257 4.482 4.740 -0.002 0.000 0.191 68 N C 1.665 177.273 175.510 0.163 0.000 1.031 68 N CA 1.675 54.831 53.050 0.177 0.000 0.852 68 N CB -0.227 38.297 38.487 0.062 0.000 1.018 68 N HN 0.456 nan 8.380 nan 0.000 0.423 69 Q N 0.346 120.237 119.800 0.151 0.000 2.084 69 Q HA -0.144 4.195 4.340 -0.002 0.000 0.202 69 Q C 1.060 177.148 176.000 0.147 0.000 0.978 69 Q CA 1.120 56.996 55.803 0.121 0.000 0.844 69 Q CB 0.067 28.862 28.738 0.094 0.000 0.898 69 Q HN 0.390 nan 8.270 nan 0.000 0.426 70 D N -0.232 120.308 120.400 0.234 0.000 2.178 70 D HA -0.096 4.543 4.640 -0.002 0.000 0.202 70 D C 1.917 178.374 176.300 0.263 0.000 0.974 70 D CA 0.747 54.895 54.000 0.247 0.000 0.841 70 D CB 0.018 41.025 40.800 0.345 0.000 0.953 70 D HN 0.048 nan 8.370 nan 0.000 0.478 71 V N 0.846 120.888 119.914 0.214 0.000 2.379 71 V HA -0.210 3.909 4.120 -0.002 0.000 0.245 71 V C 2.089 178.192 176.094 0.015 0.000 1.044 71 V CA 1.664 63.977 62.300 0.022 0.000 1.036 71 V CB -0.425 31.123 31.823 -0.459 0.000 0.664 71 V HN 0.077 nan 8.190 nan 0.000 0.453 72 D N 0.422 120.853 120.400 0.052 0.000 2.104 72 D HA -0.186 4.453 4.640 -0.002 0.000 0.194 72 D C 2.100 178.414 176.300 0.024 0.000 0.994 72 D CA 1.688 55.713 54.000 0.041 0.000 0.830 72 D CB -0.141 40.695 40.800 0.059 0.000 0.959 72 D HN 0.379 nan 8.370 nan 0.000 0.452 73 A N 0.165 123.008 122.820 0.039 0.000 1.969 73 A HA 0.114 4.433 4.320 -0.002 0.000 0.218 73 A C 2.306 179.892 177.584 0.003 0.000 1.169 73 A CA 1.842 53.890 52.037 0.018 0.000 0.635 73 A CB -0.897 18.118 19.000 0.024 0.000 0.810 73 A HN 0.320 nan 8.150 nan 0.000 0.445 74 A N -0.331 122.507 122.820 0.030 0.000 1.877 74 A HA -0.034 4.285 4.320 -0.002 0.000 0.216 74 A C 2.224 179.789 177.584 -0.031 0.000 1.186 74 A CA 1.862 53.916 52.037 0.028 0.000 0.620 74 A CB -1.040 18.039 19.000 0.132 0.000 0.822 74 A HN 0.390 nan 8.150 nan 0.000 0.443 75 V N -0.035 119.849 119.914 -0.050 0.000 2.287 75 V HA -0.299 3.820 4.120 -0.002 0.000 0.248 75 V C 2.654 178.655 176.094 -0.155 0.000 1.053 75 V CA 2.387 64.611 62.300 -0.127 0.000 1.027 75 V CB -0.841 30.928 31.823 -0.089 0.000 0.646 75 V HN 0.523 nan 8.190 nan 0.000 0.447 76 R N -0.069 120.379 120.500 -0.086 0.000 2.096 76 R HA -0.102 4.237 4.340 -0.002 0.000 0.235 76 R C 2.436 178.690 176.300 -0.075 0.000 1.127 76 R CA 1.396 57.454 56.100 -0.071 0.000 0.968 76 R CB -0.721 29.558 30.300 -0.035 0.000 0.861 76 R HN 0.614 nan 8.270 nan 0.000 0.440 77 G N 0.797 109.557 108.800 -0.068 0.000 2.403 77 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.216 77 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.216 77 G C 1.422 176.273 174.900 -0.081 0.000 1.154 77 G CA 0.342 45.405 45.100 -0.061 0.000 0.784 77 G HN 0.150 nan 8.290 nan 0.000 0.538 78 I N 0.525 121.021 120.570 -0.123 0.000 2.226 78 I HA -0.146 4.023 4.170 -0.002 0.000 0.245 78 I C 2.573 178.593 176.117 -0.162 0.000 1.100 78 I CA 0.795 62.001 61.300 -0.156 0.000 1.374 78 I CB -0.160 37.670 38.000 -0.283 0.000 1.057 78 I HN 0.117 nan 8.210 nan 0.000 0.413 79 L N -0.055 121.051 121.223 -0.195 0.000 2.265 79 L HA -0.148 4.191 4.340 -0.002 0.000 0.215 79 L C 2.453 179.279 176.870 -0.074 0.000 1.117 79 L CA 1.121 55.874 54.840 -0.145 0.000 0.782 79 L CB -0.506 41.469 42.059 -0.140 0.000 0.914 79 L HN 0.181 nan 8.230 nan 0.000 0.441 80 R N -0.780 119.682 120.500 -0.064 0.000 2.254 80 R HA 0.064 4.403 4.340 -0.002 0.000 0.195 80 R C 0.707 176.989 176.300 -0.030 0.000 0.957 80 R CA -0.074 56.003 56.100 -0.039 0.000 1.024 80 R CB 0.070 30.349 30.300 -0.034 0.000 0.952 80 R HN 0.212 nan 8.270 nan 0.000 0.484 81 N N 0.761 119.440 118.700 -0.035 0.000 2.422 81 N HA 0.104 4.843 4.740 -0.002 0.000 0.266 81 N C 0.479 175.982 175.510 -0.012 0.000 1.007 81 N CA 0.080 53.117 53.050 -0.021 0.000 0.941 81 N CB 1.725 40.197 38.487 -0.024 0.000 1.115 81 N HN 0.017 nan 8.380 nan 0.000 0.492 82 A N 5.573 128.391 122.820 -0.004 0.000 1.873 82 A HA -0.216 4.103 4.320 -0.002 0.000 0.218 82 A C 1.899 179.489 177.584 0.011 0.000 1.193 82 A CA 1.541 53.580 52.037 0.003 0.000 0.629 82 A CB -0.299 18.703 19.000 0.003 0.000 0.826 82 A HN 0.834 nan 8.150 nan 0.000 0.447 83 K N -0.303 120.103 120.400 0.010 0.000 2.097 83 K HA -0.017 4.302 4.320 -0.002 0.000 0.205 83 K C 1.946 178.561 176.600 0.025 0.000 1.050 83 K CA 1.324 57.620 56.287 0.016 0.000 0.938 83 K CB -0.489 32.020 32.500 0.015 0.000 0.718 83 K HN 0.490 nan 8.250 nan 0.000 0.442 84 L N 1.496 122.731 121.223 0.019 0.000 2.027 84 L HA -0.112 4.227 4.340 -0.002 0.000 0.206 84 L C 2.811 179.718 176.870 0.061 0.000 1.074 84 L CA 1.201 56.059 54.840 0.031 0.000 0.745 84 L CB -0.437 41.623 42.059 0.002 0.000 0.898 84 L HN 0.192 nan 8.230 nan 0.000 0.433 85 K N 0.692 121.113 120.400 0.034 0.000 2.063 85 K HA -0.202 4.117 4.320 -0.002 0.000 0.208 85 K C 2.160 178.824 176.600 0.107 0.000 1.048 85 K CA 1.342 57.663 56.287 0.057 0.000 0.928 85 K CB -0.107 32.403 32.500 0.017 0.000 0.713 85 K HN 0.179 nan 8.250 nan 0.000 0.442 86 L N 0.387 121.653 121.223 0.071 0.000 2.012 86 L HA -0.225 4.114 4.340 -0.002 0.000 0.210 86 L C 2.353 179.274 176.870 0.085 0.000 1.073 86 L CA 1.134 56.013 54.840 0.066 0.000 0.748 86 L CB -0.387 41.695 42.059 0.040 0.000 0.891 86 L HN 0.048 nan 8.230 nan 0.000 0.431 87 V N -1.413 118.557 119.914 0.094 0.000 2.307 87 V HA -0.338 3.781 4.120 -0.002 0.000 0.245 87 V C 2.157 178.345 176.094 0.156 0.000 1.045 87 V CA 1.799 64.162 62.300 0.105 0.000 1.024 87 V CB -0.809 31.067 31.823 0.088 0.000 0.651 87 V HN 0.363 nan 8.190 nan 0.000 0.449 88 Y N 1.629 121.959 120.300 0.050 0.000 2.081 88 Y HA -0.320 4.228 4.550 -0.003 0.000 0.280 88 Y C 2.459 178.389 175.900 0.050 0.000 1.163 88 Y CA 2.295 60.427 58.100 0.053 0.000 1.135 88 Y CB -0.278 38.204 38.460 0.036 0.000 0.970 88 Y HN 0.296 nan 8.280 nan 0.000 0.498 89 D N -0.861 119.680 120.400 0.234 0.000 2.218 89 D HA -0.153 4.486 4.640 -0.002 0.000 0.204 89 D C 2.322 178.649 176.300 0.046 0.000 0.976 89 D CA 1.503 55.577 54.000 0.124 0.000 0.853 89 D CB -0.432 40.442 40.800 0.123 0.000 0.939 89 D HN 0.490 nan 8.370 nan 0.000 0.481 90 S N -0.671 115.063 115.700 0.056 0.000 2.496 90 S HA 0.029 4.498 4.470 -0.002 0.000 0.224 90 S C 1.025 175.661 174.600 0.059 0.000 0.996 90 S CA -0.111 58.120 58.200 0.052 0.000 0.927 90 S CB -0.045 63.188 63.200 0.056 0.000 0.774 90 S HN 0.090 nan 8.310 nan 0.000 0.524 91 L N 2.825 124.060 121.223 0.020 0.000 2.399 91 L HA 0.374 4.713 4.340 -0.002 0.000 0.265 91 L C 0.569 177.403 176.870 -0.060 0.000 1.089 91 L CA -0.948 53.909 54.840 0.027 0.000 0.802 91 L CB 0.563 42.614 42.059 -0.013 0.000 1.180 91 L HN 0.388 nan 8.230 nan 0.000 0.454 92 D N 0.886 121.252 120.400 -0.056 0.000 2.384 92 D HA 0.065 4.704 4.640 -0.002 0.000 0.244 92 D C 0.739 176.938 176.300 -0.167 0.000 1.251 92 D CA -0.116 53.823 54.000 -0.103 0.000 0.961 92 D CB 1.388 42.124 40.800 -0.106 0.000 1.116 92 D HN 0.573 nan 8.370 nan 0.000 0.484 93 A N 0.753 123.489 122.820 -0.141 0.000 1.940 93 A HA -0.113 4.206 4.320 -0.002 0.000 0.219 93 A C 2.368 179.844 177.584 -0.180 0.000 1.176 93 A CA 1.540 53.498 52.037 -0.133 0.000 0.631 93 A CB -0.856 18.114 19.000 -0.050 0.000 0.814 93 A HN 0.447 nan 8.150 nan 0.000 0.446 94 V N -0.051 119.698 119.914 -0.275 0.000 2.270 94 V HA -0.249 3.870 4.120 -0.002 0.000 0.245 94 V C 2.586 178.358 176.094 -0.537 0.000 1.043 94 V CA 2.148 64.129 62.300 -0.532 0.000 1.014 94 V CB -0.845 30.527 31.823 -0.751 0.000 0.645 94 V HN 0.526 nan 8.190 nan 0.000 0.447 95 R N -0.160 120.089 120.500 -0.418 0.000 2.105 95 R HA -0.154 4.185 4.340 -0.002 0.000 0.239 95 R C 2.510 178.673 176.300 -0.228 0.000 1.135 95 R CA 1.424 57.328 56.100 -0.327 0.000 0.967 95 R CB -0.395 29.794 30.300 -0.184 0.000 0.861 95 R HN 0.476 nan 8.270 nan 0.000 0.442 96 R N -0.018 120.343 120.500 -0.231 0.000 2.103 96 R HA -0.159 4.180 4.340 -0.002 0.000 0.242 96 R C 2.423 178.671 176.300 -0.086 0.000 1.142 96 R CA 1.686 57.647 56.100 -0.231 0.000 0.960 96 R CB -0.514 29.492 30.300 -0.490 0.000 0.858 96 R HN 0.275 nan 8.270 nan 0.000 0.439 97 C N -0.157 119.051 119.300 -0.154 0.000 2.413 97 C HA -0.104 4.355 4.460 -0.002 0.000 0.277 97 C C 2.910 177.787 174.990 -0.188 0.000 1.265 97 C CA 0.790 59.741 59.018 -0.111 0.000 1.752 97 C CB -0.976 26.744 27.740 -0.033 0.000 1.998 97 C HN 0.615 nan 8.230 nan 0.000 0.489 98 A N -0.169 122.410 122.820 -0.403 0.000 1.902 98 A HA -0.125 4.194 4.320 -0.002 0.000 0.217 98 A C 2.024 179.420 177.584 -0.314 0.000 1.181 98 A CA 1.562 53.232 52.037 -0.611 0.000 0.623 98 A CB -0.571 17.501 19.000 -1.546 0.000 0.818 98 A HN 0.503 nan 8.150 nan 0.000 0.443 99 L N -0.169 121.037 121.223 -0.028 0.000 2.109 99 L HA -0.011 4.328 4.340 -0.002 0.000 0.207 99 L C 2.163 179.103 176.870 0.116 0.000 1.086 99 L CA 1.425 56.408 54.840 0.240 0.000 0.760 99 L CB -0.320 41.943 42.059 0.340 0.000 0.910 99 L HN 0.427 nan 8.230 nan 0.000 0.437 100 I N -0.415 120.211 120.570 0.094 0.000 2.226 100 I HA -0.289 3.880 4.170 -0.002 0.000 0.245 100 I C 2.340 178.493 176.117 0.059 0.000 1.100 100 I CA 1.233 62.575 61.300 0.070 0.000 1.374 100 I CB -0.606 37.419 38.000 0.041 0.000 1.057 100 I HN 0.420 nan 8.210 nan 0.000 0.413 101 N N 1.499 120.208 118.700 0.015 0.000 2.069 101 N HA -0.211 4.528 4.740 -0.002 0.000 0.191 101 N C 1.970 177.555 175.510 0.124 0.000 1.031 101 N CA 1.826 54.906 53.050 0.049 0.000 0.852 101 N CB -0.140 38.364 38.487 0.029 0.000 1.018 101 N HN 0.269 nan 8.380 nan 0.000 0.423 102 M N 0.024 119.650 119.600 0.044 0.000 2.082 102 M HA -0.175 4.304 4.480 -0.002 0.000 0.258 102 M C 2.245 178.504 176.300 -0.068 0.000 1.069 102 M CA 1.358 56.597 55.300 -0.102 0.000 1.102 102 M CB -0.358 32.065 32.600 -0.296 0.000 1.336 102 M HN -0.036 nan 8.290 nan 0.000 0.404 103 V N -0.245 119.666 119.914 -0.005 0.000 2.343 103 V HA -0.267 3.852 4.120 -0.002 0.000 0.247 103 V C 2.107 178.248 176.094 0.078 0.000 1.051 103 V CA 1.884 64.189 62.300 0.008 0.000 1.036 103 V CB -0.798 31.030 31.823 0.008 0.000 0.654 103 V HN 0.367 nan 8.190 nan 0.000 0.451 104 F N 0.469 120.413 119.950 -0.010 0.000 2.134 104 F HA -0.234 4.291 4.527 -0.002 0.000 0.299 104 F C 2.585 178.412 175.800 0.045 0.000 1.097 104 F CA 2.336 60.353 58.000 0.028 0.000 1.264 104 F CB -0.112 38.922 39.000 0.057 0.000 1.001 104 F HN 0.108 nan 8.300 nan 0.000 0.479 105 Q N -0.045 119.936 119.800 0.302 0.000 2.049 105 Q HA -0.180 4.159 4.340 -0.002 0.000 0.198 105 Q C 2.017 178.066 176.000 0.081 0.000 0.971 105 Q CA 1.881 57.818 55.803 0.223 0.000 0.833 105 Q CB -0.072 28.828 28.738 0.270 0.000 0.896 105 Q HN 0.618 nan 8.270 nan 0.000 0.434 106 M N -2.181 117.427 119.600 0.012 0.000 2.313 106 M HA 0.363 4.842 4.480 -0.002 0.000 0.273 106 M C 0.271 176.551 176.300 -0.034 0.000 1.049 106 M CA 0.600 55.890 55.300 -0.016 0.000 1.004 106 M CB 1.307 33.867 32.600 -0.066 0.000 1.461 106 M HN 0.110 nan 8.290 nan 0.000 0.514 107 G N 1.888 110.658 108.800 -0.050 0.000 2.731 107 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.686 107 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.686 107 G C -0.099 174.773 174.900 -0.047 0.000 1.395 107 G CA 0.083 45.152 45.100 -0.051 0.000 0.870 107 G HN 0.577 nan 8.290 nan 0.000 0.591 108 E N -0.274 119.902 120.200 -0.040 0.000 2.070 108 E HA -0.183 4.166 4.350 -0.002 0.000 0.197 108 E C 2.660 179.248 176.600 -0.020 0.000 1.004 108 E CA 2.210 58.590 56.400 -0.034 0.000 0.805 108 E CB -0.162 29.519 29.700 -0.031 0.000 0.744 108 E HN 0.664 nan 8.360 nan 0.000 0.451 109 T N -0.296 114.252 114.554 -0.011 0.000 2.652 109 T HA -0.152 4.197 4.350 -0.002 0.000 0.267 109 T C 1.744 176.462 174.700 0.031 0.000 1.039 109 T CA 1.309 63.413 62.100 0.008 0.000 1.153 109 T CB -0.771 68.100 68.868 0.005 0.000 0.863 109 T HN 0.411 nan 8.240 nan 0.000 0.428 110 G N 0.990 109.807 108.800 0.029 0.000 2.446 110 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.217 110 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.217 110 G C 1.711 176.672 174.900 0.101 0.000 1.168 110 G CA 1.053 46.199 45.100 0.076 0.000 0.771 110 G HN 0.447 nan 8.290 nan 0.000 0.551 111 V N 1.449 121.334 119.914 -0.048 0.000 2.427 111 V HA -0.054 4.065 4.120 -0.002 0.000 0.248 111 V C 3.301 179.405 176.094 0.016 0.000 1.051 111 V CA 1.770 63.967 62.300 -0.172 0.000 1.048 111 V CB -0.749 30.933 31.823 -0.235 0.000 0.666 111 V HN 0.475 nan 8.190 nan 0.000 0.456 112 A N 0.706 123.545 122.820 0.032 0.000 2.024 112 A HA -0.123 4.197 4.320 -0.002 0.000 0.220 112 A C 2.326 179.970 177.584 0.099 0.000 1.164 112 A CA 1.778 53.846 52.037 0.052 0.000 0.643 112 A CB -1.026 17.989 19.000 0.026 0.000 0.806 112 A HN 0.555 nan 8.150 nan 0.000 0.451 113 G N -1.565 107.325 108.800 0.149 0.000 2.509 113 G HA2 -0.049 3.910 3.960 -0.002 0.000 0.218 113 G HA3 -0.049 3.910 3.960 -0.002 0.000 0.218 113 G C 0.687 175.672 174.900 0.141 0.000 1.124 113 G CA 0.155 45.332 45.100 0.129 0.000 0.776 113 G HN 0.501 nan 8.290 nan 0.000 0.547 114 F N 2.168 122.094 119.950 -0.039 0.000 2.727 114 F HA 0.129 4.654 4.527 -0.003 0.000 0.349 114 F C 2.094 177.869 175.800 -0.041 0.000 1.172 114 F CA -0.480 57.495 58.000 -0.041 0.000 1.355 114 F CB -0.319 38.639 39.000 -0.070 0.000 1.546 114 F HN -0.045 nan 8.300 nan 0.000 0.596 115 T N -0.105 114.489 114.554 0.067 0.000 2.592 115 T HA -0.297 4.052 4.350 -0.002 0.000 0.267 115 T C 1.973 176.682 174.700 0.015 0.000 1.060 115 T CA 1.965 64.082 62.100 0.030 0.000 1.167 115 T CB -0.144 68.725 68.868 0.002 0.000 0.863 115 T HN 0.412 nan 8.240 nan 0.000 0.431 116 N N 0.912 119.611 118.700 -0.002 0.000 2.106 116 N HA -0.033 4.706 4.740 -0.002 0.000 0.188 116 N C 2.258 177.765 175.510 -0.005 0.000 1.029 116 N CA 1.200 54.243 53.050 -0.012 0.000 0.848 116 N CB -0.646 37.826 38.487 -0.026 0.000 1.007 116 N HN 0.309 nan 8.380 nan 0.000 0.423 117 S N 1.747 117.462 115.700 0.025 0.000 2.359 117 S HA -0.024 4.445 4.470 -0.002 0.000 0.224 117 S C 2.200 176.784 174.600 -0.028 0.000 1.035 117 S CA 0.736 58.949 58.200 0.022 0.000 1.018 117 S CB -0.420 62.845 63.200 0.108 0.000 0.876 117 S HN 0.246 nan 8.310 nan 0.000 0.448 118 L N 0.893 122.113 121.223 -0.004 0.000 2.042 118 L HA -0.161 4.178 4.340 -0.002 0.000 0.210 118 L C 2.820 179.669 176.870 -0.034 0.000 1.076 118 L CA 1.423 56.247 54.840 -0.027 0.000 0.749 118 L CB -0.506 41.558 42.059 0.008 0.000 0.893 118 L HN 0.261 nan 8.230 nan 0.000 0.432 119 R N 0.014 120.497 120.500 -0.029 0.000 2.073 119 R HA -0.170 4.169 4.340 -0.002 0.000 0.234 119 R C 2.383 178.640 176.300 -0.071 0.000 1.134 119 R CA 1.646 57.721 56.100 -0.041 0.000 0.952 119 R CB -0.149 30.130 30.300 -0.034 0.000 0.850 119 R HN 0.303 nan 8.270 nan 0.000 0.433 120 M N 0.163 119.718 119.600 -0.076 0.000 2.117 120 M HA -0.182 4.297 4.480 -0.002 0.000 0.262 120 M C 2.219 178.421 176.300 -0.163 0.000 1.065 120 M CA 1.553 56.786 55.300 -0.111 0.000 1.114 120 M CB -0.197 32.354 32.600 -0.082 0.000 1.361 120 M HN 0.167 nan 8.290 nan 0.000 0.408 121 L N -0.426 120.727 121.223 -0.117 0.000 2.046 121 L HA -0.229 4.110 4.340 -0.002 0.000 0.208 121 L C 2.671 179.474 176.870 -0.112 0.000 1.077 121 L CA 1.352 56.147 54.840 -0.076 0.000 0.747 121 L CB -0.682 41.341 42.059 -0.061 0.000 0.896 121 L HN 0.398 nan 8.230 nan 0.000 0.432 122 Q N -0.106 119.649 119.800 -0.075 0.000 2.135 122 Q HA -0.274 4.065 4.340 -0.002 0.000 0.204 122 Q C 2.024 177.948 176.000 -0.127 0.000 0.981 122 Q CA 1.646 57.414 55.803 -0.058 0.000 0.856 122 Q CB 0.025 28.742 28.738 -0.035 0.000 0.902 122 Q HN 0.584 nan 8.270 nan 0.000 0.425 123 Q N -0.243 119.446 119.800 -0.184 0.000 2.444 123 Q HA -0.009 4.330 4.340 -0.002 0.000 0.206 123 Q C -0.319 175.453 176.000 -0.380 0.000 0.948 123 Q CA 0.212 55.882 55.803 -0.221 0.000 0.946 123 Q CB 0.370 29.001 28.738 -0.179 0.000 1.027 123 Q HN 0.173 nan 8.270 nan 0.000 0.513 124 K N 0.240 120.249 120.400 -0.653 0.000 3.129 124 K HA -0.199 4.120 4.320 -0.002 0.000 0.273 124 K C -0.723 175.079 176.600 -1.329 0.000 1.123 124 K CA 0.519 55.971 56.287 -1.392 0.000 0.800 124 K CB -1.368 30.629 32.500 -0.839 0.000 1.238 124 K HN 0.268 nan 8.250 nan 0.000 0.492 125 R N 0.426 120.455 120.500 -0.785 0.000 3.235 125 R HA 0.094 4.433 4.340 -0.002 0.000 0.232 125 R C 0.779 176.927 176.300 -0.253 0.000 1.475 125 R CA -0.307 55.527 56.100 -0.442 0.000 1.405 125 R CB -0.219 29.934 30.300 -0.245 0.000 1.266 125 R HN 0.287 nan 8.270 nan 0.000 0.650 126 W N 0.743 122.041 121.300 -0.003 0.000 2.335 126 W HA -0.189 4.471 4.660 -0.000 0.000 0.311 126 W C 1.153 177.682 176.519 0.017 0.000 1.213 126 W CA 0.557 57.909 57.345 0.012 0.000 1.274 126 W CB -0.111 29.367 29.460 0.029 0.000 1.148 126 W HN 0.380 nan 8.180 nan 0.000 0.498 127 D N 0.222 120.748 120.400 0.211 0.000 2.117 127 D HA -0.154 4.485 4.640 -0.002 0.000 0.198 127 D C 1.798 178.143 176.300 0.076 0.000 0.982 127 D CA 1.672 55.748 54.000 0.126 0.000 0.828 127 D CB -0.322 40.531 40.800 0.087 0.000 0.967 127 D HN 0.164 nan 8.370 nan 0.000 0.464 128 E N 0.559 120.782 120.200 0.038 0.000 2.072 128 E HA -0.020 4.330 4.350 -0.002 0.000 0.191 128 E C 2.029 178.643 176.600 0.023 0.000 0.985 128 E CA 1.110 57.517 56.400 0.011 0.000 0.801 128 E CB -0.348 29.337 29.700 -0.024 0.000 0.750 128 E HN 0.232 nan 8.360 nan 0.000 0.452 129 A N 1.195 124.035 122.820 0.033 0.000 1.933 129 A HA -0.104 4.215 4.320 -0.002 0.000 0.218 129 A C 2.364 179.991 177.584 0.072 0.000 1.175 129 A CA 1.810 53.865 52.037 0.032 0.000 0.628 129 A CB -0.842 18.172 19.000 0.024 0.000 0.814 129 A HN 0.282 nan 8.150 nan 0.000 0.444 130 A N -0.615 122.272 122.820 0.112 0.000 1.902 130 A HA -0.003 4.316 4.320 -0.002 0.000 0.217 130 A C 2.231 179.855 177.584 0.067 0.000 1.181 130 A CA 1.732 53.848 52.037 0.131 0.000 0.623 130 A CB -0.940 18.146 19.000 0.144 0.000 0.818 130 A HN 0.373 nan 8.150 nan 0.000 0.443 131 V N 1.226 121.160 119.914 0.034 0.000 2.332 131 V HA -0.280 3.840 4.120 -0.002 0.000 0.248 131 V C 2.533 178.617 176.094 -0.016 0.000 1.055 131 V CA 2.221 64.515 62.300 -0.010 0.000 1.038 131 V CB -0.888 30.931 31.823 -0.006 0.000 0.651 131 V HN 0.761 nan 8.190 nan 0.000 0.450 132 N N 0.067 118.776 118.700 0.015 0.000 2.188 132 N HA -0.124 4.615 4.740 -0.002 0.000 0.184 132 N C 1.881 177.434 175.510 0.072 0.000 1.018 132 N CA 1.350 54.412 53.050 0.020 0.000 0.858 132 N CB -0.067 38.431 38.487 0.018 0.000 0.989 132 N HN 0.434 nan 8.380 nan 0.000 0.426 133 L N 0.752 122.064 121.223 0.149 0.000 2.191 133 L HA -0.081 4.258 4.340 -0.002 0.000 0.212 133 L C 2.411 179.476 176.870 0.325 0.000 1.103 133 L CA 0.997 56.043 54.840 0.344 0.000 0.769 133 L CB -0.280 42.032 42.059 0.422 0.000 0.908 133 L HN 0.176 nan 8.230 nan 0.000 0.438 134 A N -0.577 122.247 122.820 0.006 0.000 2.167 134 A HA -0.075 4.244 4.320 -0.002 0.000 0.214 134 A C 1.307 178.732 177.584 -0.265 0.000 1.151 134 A CA 0.575 52.344 52.037 -0.447 0.000 0.735 134 A CB -0.204 18.275 19.000 -0.868 0.000 0.802 134 A HN 0.252 nan 8.150 nan 0.000 0.467 135 K N 1.848 122.214 120.400 -0.056 0.000 2.751 135 K HA 0.222 4.541 4.320 -0.002 0.000 0.252 135 K C -0.603 176.025 176.600 0.047 0.000 1.277 135 K CA 0.170 56.451 56.287 -0.011 0.000 1.226 135 K CB -0.165 32.319 32.500 -0.027 0.000 1.658 135 K HN 0.501 nan 8.250 nan 0.000 0.303 136 S N -1.228 114.565 115.700 0.155 0.000 2.579 136 S HA 0.296 4.765 4.470 -0.002 0.000 0.272 136 S C 0.592 175.350 174.600 0.264 0.000 1.141 136 S CA -1.176 57.143 58.200 0.198 0.000 0.843 136 S CB 2.148 65.594 63.200 0.410 0.000 1.122 136 S HN 0.441 nan 8.310 nan 0.000 0.468 137 R N -0.115 120.517 120.500 0.221 0.000 2.091 137 R HA -0.145 4.194 4.340 -0.002 0.000 0.238 137 R C 1.842 178.322 176.300 0.301 0.000 1.136 137 R CA 2.067 58.294 56.100 0.212 0.000 0.959 137 R CB -0.515 29.885 30.300 0.168 0.000 0.856 137 R HN 0.803 nan 8.270 nan 0.000 0.437 138 W N 0.790 122.221 121.300 0.219 0.000 2.290 138 W HA -0.349 4.311 4.660 -0.000 0.000 0.328 138 W C 1.970 178.620 176.519 0.218 0.000 1.272 138 W CA 2.273 59.763 57.345 0.242 0.000 1.262 138 W CB -1.104 28.573 29.460 0.363 0.000 1.151 138 W HN 0.228 nan 8.180 nan 0.000 0.473 139 Y N 1.482 121.796 120.300 0.024 0.000 2.145 139 Y HA -0.237 4.312 4.550 -0.001 0.000 0.286 139 Y C 2.231 178.049 175.900 -0.137 0.000 1.145 139 Y CA 2.742 60.684 58.100 -0.262 0.000 1.148 139 Y CB -1.044 37.379 38.460 -0.063 0.000 0.981 139 Y HN 0.045 nan 8.280 nan 0.000 0.507 140 N N -0.596 118.162 118.700 0.097 0.000 2.244 140 N HA -0.175 4.564 4.740 -0.002 0.000 0.183 140 N C 1.648 177.109 175.510 -0.082 0.000 1.016 140 N CA 1.295 54.344 53.050 -0.001 0.000 0.866 140 N CB -0.089 38.456 38.487 0.097 0.000 0.980 140 N HN 0.321 nan 8.380 nan 0.000 0.430 141 Q N -0.503 119.270 119.800 -0.045 0.000 2.096 141 Q HA 0.062 4.401 4.340 -0.002 0.000 0.197 141 Q C 0.521 176.458 176.000 -0.105 0.000 0.964 141 Q CA 1.129 56.907 55.803 -0.041 0.000 0.838 141 Q CB -0.184 28.574 28.738 0.034 0.000 0.906 141 Q HN 0.445 nan 8.270 nan 0.000 0.444 142 T N -2.068 112.373 114.554 -0.189 0.000 3.504 142 T HA 0.316 4.665 4.350 -0.002 0.000 0.286 142 T C -2.334 172.129 174.700 -0.395 0.000 1.530 142 T CA -1.590 60.380 62.100 -0.217 0.000 1.652 142 T CB 1.261 70.059 68.868 -0.116 0.000 0.895 142 T HN -0.084 nan 8.240 nan 0.000 0.674 143 P HA -0.113 nan 4.420 nan 0.000 0.215 143 P C 1.137 178.158 177.300 -0.465 0.000 1.153 143 P CA 1.204 63.892 63.100 -0.687 0.000 0.853 143 P CB 0.080 31.389 31.700 -0.650 0.000 0.788 144 N N -0.510 118.019 118.700 -0.285 0.000 2.106 144 N HA -0.129 4.610 4.740 -0.002 0.000 0.188 144 N C 2.091 177.495 175.510 -0.175 0.000 1.029 144 N CA 0.638 53.571 53.050 -0.196 0.000 0.848 144 N CB -0.379 38.024 38.487 -0.140 0.000 1.007 144 N HN 0.068 nan 8.380 nan 0.000 0.423 145 R N 1.311 121.718 120.500 -0.155 0.000 2.080 145 R HA -0.111 4.228 4.340 -0.002 0.000 0.236 145 R C 2.189 178.421 176.300 -0.114 0.000 1.137 145 R CA 1.583 57.636 56.100 -0.078 0.000 0.943 145 R CB -0.347 29.960 30.300 0.011 0.000 0.846 145 R HN 0.183 nan 8.270 nan 0.000 0.431 146 A N 1.274 123.865 122.820 -0.382 0.000 1.892 146 A HA -0.219 4.100 4.320 -0.002 0.000 0.218 146 A C 2.104 179.566 177.584 -0.202 0.000 1.188 146 A CA 1.935 53.548 52.037 -0.706 0.000 0.631 146 A CB -0.492 17.635 19.000 -1.455 0.000 0.822 146 A HN 0.428 nan 8.150 nan 0.000 0.447 147 K N -0.811 119.517 120.400 -0.121 0.000 2.103 147 K HA -0.140 4.179 4.320 -0.002 0.000 0.207 147 K C 2.357 178.964 176.600 0.012 0.000 1.048 147 K CA 1.490 57.794 56.287 0.027 0.000 0.930 147 K CB -0.178 32.314 32.500 -0.012 0.000 0.716 147 K HN 0.424 nan 8.250 nan 0.000 0.444 148 R N 0.218 120.685 120.500 -0.054 0.000 2.073 148 R HA -0.110 4.229 4.340 -0.002 0.000 0.234 148 R C 2.276 178.630 176.300 0.090 0.000 1.134 148 R CA 1.419 57.458 56.100 -0.102 0.000 0.952 148 R CB -0.429 29.652 30.300 -0.364 0.000 0.850 148 R HN 0.030 nan 8.270 nan 0.000 0.433 149 V N 1.327 121.357 119.914 0.192 0.000 2.358 149 V HA -0.215 3.904 4.120 -0.002 0.000 0.246 149 V C 2.270 178.495 176.094 0.218 0.000 1.047 149 V CA 1.590 64.031 62.300 0.234 0.000 1.035 149 V CB -0.391 31.690 31.823 0.430 0.000 0.658 149 V HN 0.265 nan 8.190 nan 0.000 0.452 150 I N 0.040 120.811 120.570 0.334 0.000 2.179 150 I HA -0.257 3.913 4.170 -0.002 0.000 0.242 150 I C 2.585 178.845 176.117 0.239 0.000 1.088 150 I CA 1.913 63.441 61.300 0.380 0.000 1.357 150 I CB -0.606 37.581 38.000 0.312 0.000 1.051 150 I HN 0.297 nan 8.210 nan 0.000 0.409 151 T N 0.045 114.680 114.554 0.134 0.000 2.720 151 T HA -0.181 4.168 4.350 -0.002 0.000 0.268 151 T C 1.880 176.591 174.700 0.019 0.000 1.037 151 T CA 2.059 64.201 62.100 0.071 0.000 1.144 151 T CB -0.365 68.524 68.868 0.035 0.000 0.864 151 T HN 0.398 nan 8.240 nan 0.000 0.444 152 T N 1.478 116.025 114.554 -0.013 0.000 2.665 152 T HA -0.081 4.268 4.350 -0.002 0.000 0.268 152 T C 1.604 176.160 174.700 -0.240 0.000 1.035 152 T CA 1.301 63.294 62.100 -0.178 0.000 1.151 152 T CB -0.592 68.138 68.868 -0.231 0.000 0.862 152 T HN 0.415 nan 8.240 nan 0.000 0.438 153 F N 0.659 120.550 119.950 -0.097 0.000 2.206 153 F HA 0.069 4.596 4.527 -0.001 0.000 0.298 153 F C 2.820 178.498 175.800 -0.205 0.000 1.090 153 F CA 0.509 58.421 58.000 -0.146 0.000 1.323 153 F CB -0.081 38.943 39.000 0.039 0.000 1.028 153 F HN -0.053 nan 8.300 nan 0.000 0.492 154 R N 0.222 120.804 120.500 0.137 0.000 2.073 154 R HA -0.166 4.173 4.340 -0.002 0.000 0.234 154 R C 2.270 178.515 176.300 -0.093 0.000 1.134 154 R CA 2.131 58.284 56.100 0.087 0.000 0.952 154 R CB -0.477 29.893 30.300 0.117 0.000 0.850 154 R HN 0.346 nan 8.270 nan 0.000 0.433 155 T N -4.418 110.050 114.554 -0.144 0.000 3.040 155 T HA 0.161 4.510 4.350 -0.002 0.000 0.252 155 T C 1.301 175.816 174.700 -0.308 0.000 1.064 155 T CA 0.691 62.683 62.100 -0.181 0.000 1.110 155 T CB 0.565 69.374 68.868 -0.099 0.000 0.921 155 T HN 0.412 nan 8.240 nan 0.000 0.480 156 G N 1.633 110.194 108.800 -0.399 0.000 2.153 156 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.252 156 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.252 156 G C 0.254 174.918 174.900 -0.394 0.000 0.994 156 G CA 0.904 45.731 45.100 -0.455 0.000 0.698 156 G HN 1.293 nan 8.290 nan 0.000 0.521 157 T N -4.676 109.670 114.554 -0.346 0.000 2.831 157 T HA 0.604 4.953 4.350 -0.002 0.000 0.287 157 T C 0.174 174.701 174.700 -0.288 0.000 1.070 157 T CA -0.500 61.429 62.100 -0.284 0.000 1.010 157 T CB 1.341 70.152 68.868 -0.094 0.000 1.264 157 T HN 0.345 nan 8.240 nan 0.000 0.532 158 W N 0.394 121.695 121.300 0.001 0.000 3.194 158 W HA 0.287 4.946 4.660 -0.001 0.000 0.408 158 W C 0.802 177.375 176.519 0.090 0.000 1.072 158 W CA -0.586 56.794 57.345 0.059 0.000 1.953 158 W CB 0.178 29.656 29.460 0.030 0.000 1.091 158 W HN 0.726 nan 8.180 nan 0.000 0.699 159 D N 0.932 121.464 120.400 0.220 0.000 2.133 159 D HA -0.226 4.413 4.640 -0.002 0.000 0.195 159 D C 2.234 178.606 176.300 0.120 0.000 0.997 159 D CA 1.793 55.880 54.000 0.146 0.000 0.840 159 D CB -0.542 40.299 40.800 0.069 0.000 0.947 159 D HN 0.200 nan 8.370 nan 0.000 0.452 160 A N -0.566 122.314 122.820 0.100 0.000 2.121 160 A HA -0.154 4.165 4.320 -0.002 0.000 0.218 160 A C 1.360 178.810 177.584 -0.222 0.000 1.154 160 A CA 0.905 52.899 52.037 -0.071 0.000 0.679 160 A CB -0.580 18.346 19.000 -0.123 0.000 0.795 160 A HN 0.300 nan 8.150 nan 0.000 0.458 161 Y N -1.171 119.199 120.300 0.117 0.000 2.467 161 Y HA 0.208 4.757 4.550 -0.002 0.000 0.250 161 Y C 1.731 177.659 175.900 0.045 0.000 1.155 161 Y CA 0.323 58.476 58.100 0.089 0.000 1.249 161 Y CB 0.416 38.953 38.460 0.129 0.000 1.146 161 Y HN 0.161 nan 8.280 nan 0.000 0.524 162 K N -0.187 120.300 120.400 0.144 0.000 2.404 162 K HA 0.027 4.346 4.320 -0.002 0.000 0.194 162 K C 0.935 177.561 176.600 0.044 0.000 1.023 162 K CA 0.124 56.465 56.287 0.090 0.000 1.094 162 K CB 0.168 32.725 32.500 0.096 0.000 0.841 162 K HN 0.182 nan 8.250 nan 0.000 0.523 163 N N 0.347 119.064 118.700 0.029 0.000 2.132 163 N HA -0.024 4.715 4.740 -0.002 0.000 0.187 163 N C 0.341 175.851 175.510 0.000 0.000 1.038 163 N CA 0.699 53.751 53.050 0.003 0.000 0.846 163 N CB 0.023 38.495 38.487 -0.024 0.000 1.012 163 N HN -0.061 nan 8.380 nan 0.000 0.429 164 L N 0.000 121.224 121.223 0.002 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 164 L CA 0.000 54.843 54.840 0.004 0.000 0.813 164 L CB 0.000 42.061 42.059 0.003 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502