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 1l53_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 VNLAKSRWYN QTPNRAKRCI 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 0.000 175.833 176.300 -0.778 0.000 1.140 1 M CA 0.000 54.775 55.300 -0.875 0.000 0.988 1 M CB 0.000 31.609 32.600 -1.652 0.000 1.302 2 N N 3.200 121.581 118.700 -0.533 0.000 2.629 2 N HA 0.575 5.314 4.740 -0.001 0.000 0.279 2 N C 0.179 175.573 175.510 -0.193 0.000 1.344 2 N CA -0.911 52.018 53.050 -0.201 0.000 0.789 2 N CB 0.574 39.049 38.487 -0.020 0.000 1.508 2 N HN 0.597 nan 8.380 nan 0.000 0.516 3 I N -0.316 120.217 120.570 -0.061 0.000 2.208 3 I HA -0.086 4.083 4.170 -0.001 0.000 0.245 3 I C 1.158 177.122 176.117 -0.255 0.000 1.097 3 I CA 1.471 62.671 61.300 -0.167 0.000 1.363 3 I CB -0.488 37.353 38.000 -0.265 0.000 1.051 3 I HN 0.609 nan 8.210 nan 0.000 0.413 4 F N 0.929 120.774 119.950 -0.176 0.000 2.134 4 F HA -0.177 4.349 4.527 -0.001 0.000 0.299 4 F C 2.515 178.320 175.800 0.009 0.000 1.097 4 F CA 1.849 59.757 58.000 -0.153 0.000 1.264 4 F CB -0.810 38.069 39.000 -0.203 0.000 1.001 4 F HN 0.111 nan 8.300 nan 0.000 0.479 5 E N -0.205 120.056 120.200 0.103 0.000 2.150 5 E HA -0.239 4.110 4.350 -0.001 0.000 0.193 5 E C 2.193 178.753 176.600 -0.067 0.000 0.985 5 E CA 1.104 57.508 56.400 0.006 0.000 0.814 5 E CB -0.237 29.392 29.700 -0.118 0.000 0.752 5 E HN 0.416 nan 8.360 nan 0.000 0.466 6 M N 0.414 119.895 119.600 -0.199 0.000 2.132 6 M HA -0.157 4.322 4.480 -0.001 0.000 0.263 6 M C 1.917 178.171 176.300 -0.076 0.000 1.065 6 M CA 1.438 56.550 55.300 -0.314 0.000 1.122 6 M CB 0.100 32.448 32.600 -0.419 0.000 1.365 6 M HN 0.136 nan 8.290 nan 0.000 0.411 7 L N -0.362 120.848 121.223 -0.023 0.000 2.156 7 L HA -0.144 4.195 4.340 -0.001 0.000 0.208 7 L C 2.556 179.443 176.870 0.029 0.000 1.095 7 L CA 0.862 55.703 54.840 0.001 0.000 0.770 7 L CB -0.536 41.449 42.059 -0.124 0.000 0.914 7 L HN 0.308 nan 8.230 nan 0.000 0.439 8 R N 0.786 121.340 120.500 0.090 0.000 2.159 8 R HA -0.144 4.195 4.340 -0.001 0.000 0.237 8 R C 1.959 178.269 176.300 0.018 0.000 1.131 8 R CA 1.534 57.631 56.100 -0.005 0.000 0.982 8 R CB -0.359 29.977 30.300 0.060 0.000 0.868 8 R HN 0.320 nan 8.270 nan 0.000 0.453 9 I N -0.084 120.530 120.570 0.074 0.000 2.333 9 I HA -0.150 4.019 4.170 -0.001 0.000 0.246 9 I C 1.318 177.503 176.117 0.114 0.000 1.106 9 I CA 1.060 62.426 61.300 0.109 0.000 1.411 9 I CB -0.209 37.918 38.000 0.211 0.000 1.082 9 I HN 0.149 nan 8.210 nan 0.000 0.420 10 D N 0.505 120.998 120.400 0.157 0.000 2.183 10 D HA -0.116 4.523 4.640 -0.001 0.000 0.203 10 D C 2.071 178.440 176.300 0.115 0.000 0.969 10 D CA 1.083 55.175 54.000 0.155 0.000 0.842 10 D CB 0.083 41.015 40.800 0.220 0.000 0.957 10 D HN 0.294 nan 8.370 nan 0.000 0.484 11 E N -0.294 119.958 120.200 0.087 0.000 2.290 11 E HA 0.258 4.607 4.350 -0.001 0.000 0.197 11 E C 1.268 177.894 176.600 0.044 0.000 0.948 11 E CA 0.535 56.996 56.400 0.102 0.000 0.895 11 E CB 0.910 30.676 29.700 0.111 0.000 0.865 11 E HN 0.175 nan 8.360 nan 0.000 0.486 12 G N 1.525 110.320 108.800 -0.009 0.000 2.757 12 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.638 12 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.638 12 G C -1.171 173.695 174.900 -0.057 0.000 1.344 12 G CA -0.244 44.831 45.100 -0.041 0.000 0.855 12 G HN 0.131 nan 8.290 nan 0.000 0.537 13 L N 0.169 121.356 121.223 -0.059 0.000 2.356 13 L HA 0.896 5.235 4.340 -0.001 0.000 0.277 13 L C 0.077 176.932 176.870 -0.026 0.000 0.996 13 L CA -0.771 54.044 54.840 -0.042 0.000 0.822 13 L CB 1.537 43.571 42.059 -0.043 0.000 1.256 13 L HN 0.723 nan 8.230 nan 0.000 0.413 14 R N 5.957 126.480 120.500 0.038 0.000 2.483 14 R HA 0.423 4.763 4.340 -0.001 0.000 0.303 14 R C -0.198 176.172 176.300 0.117 0.000 0.987 14 R CA -0.612 55.518 56.100 0.051 0.000 0.881 14 R CB 1.597 31.888 30.300 -0.015 0.000 1.177 14 R HN 0.721 nan 8.270 nan 0.000 0.451 15 L N 1.871 123.139 121.223 0.074 0.000 2.627 15 L HA 0.182 4.521 4.340 -0.001 0.000 0.232 15 L C 0.333 177.259 176.870 0.093 0.000 1.150 15 L CA 0.451 55.336 54.840 0.076 0.000 0.917 15 L CB -0.349 41.737 42.059 0.046 0.000 1.104 15 L HN 0.336 nan 8.230 nan 0.000 0.445 16 K N 0.585 121.067 120.400 0.137 0.000 2.501 16 K HA 0.435 4.754 4.320 -0.001 0.000 0.252 16 K C -0.252 176.478 176.600 0.217 0.000 0.934 16 K CA -0.630 55.740 56.287 0.138 0.000 0.797 16 K CB 1.834 34.394 32.500 0.099 0.000 1.270 16 K HN -0.114 nan 8.250 nan 0.000 0.431 17 I N 4.711 125.382 120.570 0.167 0.000 2.993 17 I HA -0.066 4.104 4.170 -0.001 0.000 0.301 17 I C -0.018 176.273 176.117 0.290 0.000 1.229 17 I CA 0.748 62.156 61.300 0.179 0.000 1.435 17 I CB -0.231 37.844 38.000 0.125 0.000 1.328 17 I HN 0.712 nan 8.210 nan 0.000 0.584 18 Y N 3.012 123.426 120.300 0.189 0.000 2.764 18 Y HA 0.613 5.162 4.550 -0.001 0.000 0.331 18 Y C -1.602 174.354 175.900 0.094 0.000 1.280 18 Y CA -1.593 56.584 58.100 0.129 0.000 1.065 18 Y CB 1.015 39.516 38.460 0.069 0.000 1.319 18 Y HN 0.289 nan 8.280 nan 0.000 0.453 19 K N 2.074 122.614 120.400 0.233 0.000 2.244 19 K HA 0.249 4.569 4.320 -0.001 0.000 0.260 19 K C -1.065 175.670 176.600 0.225 0.000 0.951 19 K CA -0.949 55.330 56.287 -0.013 0.000 0.826 19 K CB 1.731 34.120 32.500 -0.185 0.000 1.108 19 K HN 0.799 nan 8.250 nan 0.000 0.433 20 D N 1.138 121.559 120.400 0.034 0.000 2.372 20 D HA -0.068 4.571 4.640 -0.001 0.000 0.243 20 D C 0.972 177.291 176.300 0.032 0.000 1.297 20 D CA 0.082 54.145 54.000 0.105 0.000 0.958 20 D CB 0.786 41.603 40.800 0.029 0.000 1.114 20 D HN 0.617 nan 8.370 nan 0.000 0.496 21 T N -1.725 112.850 114.554 0.035 0.000 2.881 21 T HA -0.128 4.221 4.350 -0.001 0.000 0.270 21 T C 1.248 175.882 174.700 -0.110 0.000 1.068 21 T CA 0.933 63.024 62.100 -0.016 0.000 1.131 21 T CB -0.162 68.712 68.868 0.011 0.000 0.871 21 T HN 0.452 nan 8.240 nan 0.000 0.479 22 E N 1.038 121.109 120.200 -0.214 0.000 2.435 22 E HA 0.203 4.552 4.350 -0.001 0.000 0.195 22 E C 1.728 177.946 176.600 -0.638 0.000 1.029 22 E CA 0.700 56.836 56.400 -0.439 0.000 0.865 22 E CB 0.118 29.453 29.700 -0.608 0.000 0.833 22 E HN 0.772 nan 8.360 nan 0.000 0.510 23 G N 0.633 109.141 108.800 -0.487 0.000 2.192 23 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.193 23 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.193 23 G C -0.093 174.600 174.900 -0.346 0.000 0.999 23 G CA -0.227 44.639 45.100 -0.390 0.000 0.659 23 G HN 0.235 nan 8.290 nan 0.000 0.503 24 Y N -0.409 119.795 120.300 -0.160 0.000 2.352 24 Y HA 0.638 5.187 4.550 -0.001 0.000 0.326 24 Y C 0.657 176.420 175.900 -0.229 0.000 1.166 24 Y CA -1.519 56.474 58.100 -0.179 0.000 1.182 24 Y CB 0.879 39.293 38.460 -0.076 0.000 1.216 24 Y HN 0.096 nan 8.280 nan 0.000 0.474 25 Y N 1.853 122.207 120.300 0.090 0.000 2.537 25 Y HA 0.152 4.701 4.550 -0.001 0.000 0.339 25 Y C 0.405 176.202 175.900 -0.171 0.000 1.066 25 Y CA 0.225 58.288 58.100 -0.061 0.000 1.357 25 Y CB 0.395 38.840 38.460 -0.024 0.000 1.175 25 Y HN 0.590 nan 8.280 nan 0.000 0.525 26 T N 4.912 119.311 114.554 -0.259 0.000 2.907 26 T HA 0.710 5.059 4.350 -0.001 0.000 0.290 26 T C -1.044 173.400 174.700 -0.427 0.000 1.066 26 T CA -0.778 61.049 62.100 -0.455 0.000 1.012 26 T CB 2.064 70.445 68.868 -0.812 0.000 1.184 26 T HN 0.517 nan 8.240 nan 0.000 0.522 27 I N -0.694 119.804 120.570 -0.121 0.000 2.947 27 I HA 0.485 4.654 4.170 -0.001 0.000 0.301 27 I C 0.611 176.866 176.117 0.230 0.000 1.453 27 I CA 0.084 61.463 61.300 0.132 0.000 0.984 27 I CB 1.504 39.577 38.000 0.121 0.000 1.333 27 I HN 0.889 nan 8.210 nan 0.000 0.475 28 G N 5.089 114.024 108.800 0.224 0.000 2.622 28 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.307 28 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.307 28 G C -0.071 174.913 174.900 0.140 0.000 1.226 28 G CA 0.574 45.764 45.100 0.149 0.000 0.997 28 G HN 0.692 nan 8.290 nan 0.000 0.551 29 I N 2.507 123.106 120.570 0.049 0.000 2.325 29 I HA 0.488 4.657 4.170 -0.001 0.000 0.285 29 I C 1.372 177.600 176.117 0.186 0.000 1.128 29 I CA 0.878 62.132 61.300 -0.077 0.000 1.261 29 I CB 0.282 37.864 38.000 -0.697 0.000 1.529 29 I HN 1.718 nan 8.210 nan 0.000 0.557 30 G N 2.522 111.488 108.800 0.276 0.000 2.160 30 G HA2 -0.352 3.607 3.960 -0.001 0.000 0.251 30 G HA3 -0.352 3.607 3.960 -0.001 0.000 0.251 30 G C 0.222 175.226 174.900 0.174 0.000 1.008 30 G CA -0.067 45.219 45.100 0.310 0.000 0.724 30 G HN 0.720 nan 8.290 nan 0.000 0.514 31 H N -0.160 118.968 119.070 0.097 0.000 3.157 31 H HA 0.472 5.027 4.556 -0.001 0.000 0.260 31 H C 0.800 176.107 175.328 -0.035 0.000 1.232 31 H CA -0.697 55.364 56.048 0.022 0.000 1.488 31 H CB 0.109 29.911 29.762 0.067 0.000 1.548 31 H HN 0.375 nan 8.280 nan 0.000 0.487 32 L N 5.712 126.684 121.223 -0.418 0.000 2.534 32 L HA 0.016 4.355 4.340 -0.001 0.000 0.271 32 L C -0.038 176.616 176.870 -0.359 0.000 1.178 32 L CA 0.540 55.200 54.840 -0.301 0.000 0.907 32 L CB 0.114 42.034 42.059 -0.232 0.000 1.164 32 L HN 0.822 nan 8.230 nan 0.000 0.482 33 L N 3.251 124.375 121.223 -0.166 0.000 2.145 33 L HA 0.207 4.546 4.340 -0.001 0.000 0.201 33 L C 0.904 177.722 176.870 -0.085 0.000 1.075 33 L CA 0.864 55.650 54.840 -0.091 0.000 0.773 33 L CB -0.169 41.889 42.059 -0.002 0.000 0.936 33 L HN 0.788 nan 8.230 nan 0.000 0.451 34 T N -1.692 112.826 114.554 -0.060 0.000 2.957 34 T HA 0.212 4.561 4.350 -0.001 0.000 0.336 34 T C -0.458 174.158 174.700 -0.141 0.000 1.462 34 T CA -0.676 61.373 62.100 -0.084 0.000 1.073 34 T CB 1.441 70.290 68.868 -0.031 0.000 1.319 34 T HN 0.006 nan 8.240 nan 0.000 0.485 35 K N 1.463 121.687 120.400 -0.292 0.000 2.417 35 K HA 0.195 4.514 4.320 -0.001 0.000 0.196 35 K C 0.772 177.293 176.600 -0.131 0.000 1.023 35 K CA -0.139 55.807 56.287 -0.569 0.000 1.122 35 K CB 0.427 32.481 32.500 -0.744 0.000 0.850 35 K HN 0.484 nan 8.250 nan 0.000 0.521 36 S N 1.768 117.468 115.700 -0.001 0.000 2.562 36 S HA 0.203 4.672 4.470 -0.001 0.000 0.275 36 S C -1.889 172.825 174.600 0.189 0.000 1.281 36 S CA -1.410 56.832 58.200 0.069 0.000 1.045 36 S CB 1.003 64.216 63.200 0.022 0.000 0.962 36 S HN -0.095 nan 8.310 nan 0.000 0.503 37 P HA 0.080 nan 4.420 nan 0.000 0.239 37 P C 0.074 177.526 177.300 0.253 0.000 1.184 37 P CA 0.269 63.504 63.100 0.225 0.000 0.760 37 P CB -0.105 31.682 31.700 0.145 0.000 0.884 38 S N 0.336 116.118 115.700 0.135 0.000 2.452 38 S HA 0.198 4.667 4.470 -0.001 0.000 0.284 38 S C 1.025 175.507 174.600 -0.198 0.000 1.171 38 S CA -0.710 57.504 58.200 0.022 0.000 1.064 38 S CB 0.121 63.316 63.200 -0.010 0.000 0.967 38 S HN -0.109 nan 8.310 nan 0.000 0.484 39 L N 5.945 127.035 121.223 -0.222 0.000 2.191 39 L HA -0.005 4.335 4.340 -0.001 0.000 0.212 39 L C 1.741 178.418 176.870 -0.321 0.000 1.103 39 L CA 1.795 56.343 54.840 -0.486 0.000 0.769 39 L CB -0.479 41.487 42.059 -0.154 0.000 0.908 39 L HN 0.677 nan 8.230 nan 0.000 0.438 40 N N -0.476 118.121 118.700 -0.173 0.000 2.333 40 N HA 0.017 4.756 4.740 -0.001 0.000 0.178 40 N C 1.803 177.242 175.510 -0.118 0.000 1.018 40 N CA 1.088 54.068 53.050 -0.117 0.000 0.882 40 N CB -0.075 38.375 38.487 -0.061 0.000 0.984 40 N HN 0.462 nan 8.380 nan 0.000 0.434 41 A N 1.307 124.056 122.820 -0.119 0.000 1.933 41 A HA 0.037 4.356 4.320 -0.001 0.000 0.218 41 A C 2.343 179.849 177.584 -0.130 0.000 1.175 41 A CA 1.718 53.699 52.037 -0.094 0.000 0.628 41 A CB -0.536 18.431 19.000 -0.056 0.000 0.814 41 A HN 0.296 nan 8.150 nan 0.000 0.444 42 A N -0.368 122.305 122.820 -0.245 0.000 1.930 42 A HA -0.086 4.234 4.320 -0.001 0.000 0.217 42 A C 2.049 179.533 177.584 -0.168 0.000 1.175 42 A CA 1.746 53.630 52.037 -0.256 0.000 0.627 42 A CB -0.314 18.363 19.000 -0.539 0.000 0.815 42 A HN 0.496 nan 8.150 nan 0.000 0.443 43 K N -0.250 120.049 120.400 -0.168 0.000 2.296 43 K HA -0.032 4.287 4.320 -0.001 0.000 0.200 43 K C 2.270 178.836 176.600 -0.058 0.000 1.048 43 K CA 1.031 57.260 56.287 -0.096 0.000 0.966 43 K CB -0.026 32.422 32.500 -0.087 0.000 0.754 43 K HN 0.498 nan 8.250 nan 0.000 0.466 44 S N 0.733 116.398 115.700 -0.060 0.000 2.377 44 S HA -0.082 4.387 4.470 -0.001 0.000 0.223 44 S C 1.771 176.355 174.600 -0.026 0.000 1.030 44 S CA 0.768 58.946 58.200 -0.038 0.000 0.970 44 S CB -0.034 63.142 63.200 -0.040 0.000 0.830 44 S HN 0.126 nan 8.310 nan 0.000 0.473 45 E N 1.082 121.264 120.200 -0.031 0.000 2.118 45 E HA -0.102 4.248 4.350 -0.001 0.000 0.195 45 E C 1.999 178.607 176.600 0.012 0.000 0.992 45 E CA 0.912 57.305 56.400 -0.011 0.000 0.804 45 E CB -0.575 29.112 29.700 -0.021 0.000 0.741 45 E HN 0.532 nan 8.360 nan 0.000 0.458 46 L N 1.360 122.585 121.223 0.003 0.000 2.072 46 L HA -0.120 4.220 4.340 -0.001 0.000 0.205 46 L C 1.443 178.318 176.870 0.009 0.000 1.079 46 L CA 1.748 56.599 54.840 0.019 0.000 0.752 46 L CB -0.224 41.842 42.059 0.010 0.000 0.906 46 L HN -0.100 nan 8.230 nan 0.000 0.436 47 D N -0.425 119.974 120.400 -0.002 0.000 2.183 47 D HA -0.191 4.449 4.640 -0.001 0.000 0.203 47 D C 2.012 178.311 176.300 -0.001 0.000 0.969 47 D CA 1.110 55.108 54.000 -0.003 0.000 0.842 47 D CB 0.006 40.801 40.800 -0.007 0.000 0.957 47 D HN 0.439 nan 8.370 nan 0.000 0.484 48 K N 1.037 121.437 120.400 0.001 0.000 2.057 48 K HA -0.035 4.285 4.320 -0.001 0.000 0.206 48 K C 2.018 178.623 176.600 0.008 0.000 1.050 48 K CA 1.146 57.435 56.287 0.003 0.000 0.935 48 K CB 0.020 32.522 32.500 0.003 0.000 0.715 48 K HN -0.018 nan 8.250 nan 0.000 0.439 49 A N 1.014 123.844 122.820 0.016 0.000 1.902 49 A HA -0.092 4.227 4.320 -0.001 0.000 0.217 49 A C 1.924 179.500 177.584 -0.012 0.000 1.181 49 A CA 1.235 53.280 52.037 0.014 0.000 0.623 49 A CB -0.301 18.725 19.000 0.042 0.000 0.818 49 A HN 0.323 nan 8.150 nan 0.000 0.443 50 I N -1.579 118.985 120.570 -0.010 0.000 3.228 50 I HA 0.152 4.321 4.170 -0.001 0.000 0.279 50 I C 1.803 177.917 176.117 -0.006 0.000 1.221 50 I CA 0.952 62.244 61.300 -0.013 0.000 1.458 50 I CB -1.156 36.839 38.000 -0.009 0.000 1.105 50 I HN 0.529 nan 8.210 nan 0.000 0.445 51 G N 2.484 111.282 108.800 -0.003 0.000 2.137 51 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.237 51 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.237 51 G C 0.379 175.278 174.900 -0.002 0.000 1.002 51 G CA 0.452 45.551 45.100 -0.002 0.000 0.702 51 G HN 0.589 nan 8.290 nan 0.000 0.515 52 R N -2.026 118.473 120.500 -0.002 0.000 2.734 52 R HA 0.595 4.934 4.340 -0.001 0.000 0.271 52 R C -0.983 175.316 176.300 -0.001 0.000 1.021 52 R CA -1.055 55.044 56.100 -0.001 0.000 0.893 52 R CB 0.427 30.727 30.300 -0.000 0.000 1.244 52 R HN 0.013 nan 8.270 nan 0.000 0.464 53 N N 0.071 118.770 118.700 -0.001 0.000 2.401 53 N HA 0.198 4.937 4.740 -0.001 0.000 0.255 53 N C -0.285 175.225 175.510 -0.000 0.000 1.110 53 N CA -0.303 52.746 53.050 -0.002 0.000 0.949 53 N CB 0.875 39.360 38.487 -0.002 0.000 1.110 53 N HN 0.563 nan 8.380 nan 0.000 0.490 54 C N 1.569 120.869 119.300 -0.000 0.000 2.609 54 C HA 0.267 4.726 4.460 -0.001 0.000 0.305 54 C C 0.801 175.794 174.990 0.005 0.000 1.319 54 C CA -0.330 58.691 59.018 0.004 0.000 1.793 54 C CB -1.353 26.392 27.740 0.007 0.000 2.260 54 C HN 0.972 nan 8.230 nan 0.000 0.535 55 N N 0.380 119.079 118.700 -0.001 0.000 2.708 55 N HA -0.112 4.628 4.740 -0.001 0.000 0.255 55 N C 0.702 176.214 175.510 0.005 0.000 1.046 55 N CA 1.259 54.308 53.050 -0.001 0.000 0.715 55 N CB -1.310 37.178 38.487 0.002 0.000 0.895 55 N HN 0.938 nan 8.380 nan 0.000 0.545 56 G N -1.817 106.984 108.800 0.002 0.000 2.200 56 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.268 56 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.268 56 G C 0.080 175.001 174.900 0.035 0.000 0.986 56 G CA 0.754 45.862 45.100 0.013 0.000 0.677 56 G HN 0.990 nan 8.290 nan 0.000 0.532 57 V N 1.441 121.373 119.914 0.030 0.000 2.789 57 V HA 0.795 4.914 4.120 -0.001 0.000 0.311 57 V C 0.367 176.481 176.094 0.033 0.000 1.073 57 V CA -0.411 61.912 62.300 0.038 0.000 0.921 57 V CB 2.104 33.945 31.823 0.030 0.000 1.009 57 V HN 0.692 nan 8.190 nan 0.000 0.426 58 I N 0.731 121.325 120.570 0.040 0.000 3.042 58 I HA 0.827 4.996 4.170 -0.001 0.000 0.310 58 I C 0.123 176.258 176.117 0.030 0.000 1.117 58 I CA -0.580 60.738 61.300 0.031 0.000 1.003 58 I CB 2.546 40.566 38.000 0.033 0.000 1.228 58 I HN 0.678 nan 8.210 nan 0.000 0.443 59 T N -0.284 114.283 114.554 0.023 0.000 2.847 59 T HA 0.303 4.653 4.350 -0.001 0.000 0.279 59 T C 0.803 175.517 174.700 0.023 0.000 0.984 59 T CA -0.331 61.781 62.100 0.020 0.000 0.988 59 T CB 1.680 70.556 68.868 0.014 0.000 1.040 59 T HN 0.873 nan 8.240 nan 0.000 0.528 60 K N 0.279 120.691 120.400 0.020 0.000 2.032 60 K HA -0.169 4.150 4.320 -0.001 0.000 0.209 60 K C 1.784 178.401 176.600 0.029 0.000 1.048 60 K CA 2.152 58.453 56.287 0.023 0.000 0.927 60 K CB -0.449 32.061 32.500 0.016 0.000 0.712 60 K HN 0.701 nan 8.250 nan 0.000 0.441 61 D N 0.261 120.674 120.400 0.021 0.000 2.116 61 D HA -0.174 4.465 4.640 -0.001 0.000 0.193 61 D C 1.669 177.986 176.300 0.028 0.000 0.998 61 D CA 1.542 55.554 54.000 0.021 0.000 0.836 61 D CB 0.044 40.850 40.800 0.011 0.000 0.951 61 D HN 0.310 nan 8.370 nan 0.000 0.449 62 E N -0.127 120.087 120.200 0.023 0.000 2.110 62 E HA -0.130 4.219 4.350 -0.001 0.000 0.193 62 E C 2.054 178.670 176.600 0.027 0.000 0.988 62 E CA 0.969 57.380 56.400 0.018 0.000 0.804 62 E CB -0.073 29.634 29.700 0.011 0.000 0.745 62 E HN 0.270 nan 8.360 nan 0.000 0.458 63 A N 0.863 123.709 122.820 0.043 0.000 1.968 63 A HA -0.179 4.141 4.320 -0.001 0.000 0.217 63 A C 1.869 179.526 177.584 0.122 0.000 1.169 63 A CA 1.164 53.239 52.037 0.063 0.000 0.638 63 A CB -0.192 18.840 19.000 0.053 0.000 0.812 63 A HN 0.125 nan 8.150 nan 0.000 0.446 64 E N -0.541 119.734 120.200 0.124 0.000 2.158 64 E HA -0.134 4.216 4.350 -0.001 0.000 0.191 64 E C 2.012 178.729 176.600 0.195 0.000 0.982 64 E CA 1.116 57.636 56.400 0.200 0.000 0.823 64 E CB -0.026 29.746 29.700 0.119 0.000 0.766 64 E HN 0.654 nan 8.360 nan 0.000 0.468 65 K N 0.884 121.348 120.400 0.107 0.000 2.057 65 K HA -0.141 4.179 4.320 -0.001 0.000 0.207 65 K C 1.967 178.623 176.600 0.092 0.000 1.049 65 K CA 1.031 57.362 56.287 0.074 0.000 0.931 65 K CB -0.043 32.476 32.500 0.032 0.000 0.714 65 K HN 0.075 nan 8.250 nan 0.000 0.440 66 L N 0.104 121.370 121.223 0.072 0.000 2.083 66 L HA -0.139 4.200 4.340 -0.001 0.000 0.209 66 L C 2.411 179.433 176.870 0.253 0.000 1.083 66 L CA 1.279 56.129 54.840 0.017 0.000 0.752 66 L CB -0.459 41.487 42.059 -0.188 0.000 0.899 66 L HN 0.271 nan 8.230 nan 0.000 0.433 67 F N 1.129 121.171 119.950 0.152 0.000 2.084 67 F HA -0.257 4.270 4.527 -0.001 0.000 0.296 67 F C 2.292 178.281 175.800 0.315 0.000 1.111 67 F CA 1.614 59.778 58.000 0.274 0.000 1.224 67 F CB -0.052 39.092 39.000 0.241 0.000 0.991 67 F HN 0.142 nan 8.300 nan 0.000 0.471 68 N N -0.126 118.738 118.700 0.272 0.000 2.094 68 N HA -0.266 4.473 4.740 -0.001 0.000 0.191 68 N C 1.639 177.244 175.510 0.159 0.000 1.023 68 N CA 1.608 54.771 53.050 0.188 0.000 0.857 68 N CB -0.193 38.345 38.487 0.085 0.000 1.013 68 N HN 0.487 nan 8.380 nan 0.000 0.426 69 Q N 0.361 120.253 119.800 0.154 0.000 2.084 69 Q HA -0.142 4.197 4.340 -0.001 0.000 0.202 69 Q C 1.104 177.195 176.000 0.150 0.000 0.978 69 Q CA 1.097 56.974 55.803 0.123 0.000 0.844 69 Q CB 0.063 28.856 28.738 0.092 0.000 0.898 69 Q HN 0.405 nan 8.270 nan 0.000 0.426 70 D N -0.017 120.531 120.400 0.247 0.000 2.117 70 D HA -0.108 4.531 4.640 -0.001 0.000 0.198 70 D C 2.012 178.484 176.300 0.288 0.000 0.982 70 D CA 0.890 55.063 54.000 0.288 0.000 0.828 70 D CB -0.156 40.903 40.800 0.431 0.000 0.967 70 D HN 0.041 nan 8.370 nan 0.000 0.464 71 V N 1.089 121.139 119.914 0.226 0.000 2.358 71 V HA -0.224 3.895 4.120 -0.001 0.000 0.246 71 V C 2.113 178.201 176.094 -0.011 0.000 1.047 71 V CA 1.804 64.103 62.300 -0.002 0.000 1.035 71 V CB -0.453 31.070 31.823 -0.500 0.000 0.658 71 V HN 0.091 nan 8.190 nan 0.000 0.452 72 D N 0.427 120.842 120.400 0.025 0.000 2.097 72 D HA -0.147 4.493 4.640 -0.001 0.000 0.195 72 D C 2.115 178.424 176.300 0.016 0.000 0.989 72 D CA 1.573 55.586 54.000 0.022 0.000 0.827 72 D CB -0.160 40.667 40.800 0.045 0.000 0.966 72 D HN 0.357 nan 8.370 nan 0.000 0.456 73 A N 0.270 123.113 122.820 0.038 0.000 1.969 73 A HA 0.082 4.401 4.320 -0.001 0.000 0.218 73 A C 2.325 179.911 177.584 0.004 0.000 1.169 73 A CA 1.968 54.017 52.037 0.020 0.000 0.635 73 A CB -0.914 18.104 19.000 0.030 0.000 0.810 73 A HN 0.324 nan 8.150 nan 0.000 0.445 74 A N -0.521 122.318 122.820 0.031 0.000 1.898 74 A HA 0.016 4.335 4.320 -0.001 0.000 0.216 74 A C 2.229 179.791 177.584 -0.037 0.000 1.181 74 A CA 1.721 53.771 52.037 0.022 0.000 0.620 74 A CB -0.909 18.156 19.000 0.108 0.000 0.819 74 A HN 0.349 nan 8.150 nan 0.000 0.442 75 V N 0.145 120.025 119.914 -0.056 0.000 2.261 75 V HA -0.276 3.843 4.120 -0.001 0.000 0.246 75 V C 2.635 178.644 176.094 -0.142 0.000 1.047 75 V CA 2.284 64.510 62.300 -0.124 0.000 1.015 75 V CB -0.802 30.965 31.823 -0.094 0.000 0.642 75 V HN 0.524 nan 8.190 nan 0.000 0.446 76 R N -0.017 120.433 120.500 -0.083 0.000 2.152 76 R HA -0.110 4.229 4.340 -0.001 0.000 0.232 76 R C 2.388 178.642 176.300 -0.076 0.000 1.117 76 R CA 1.309 57.366 56.100 -0.072 0.000 0.981 76 R CB -0.713 29.563 30.300 -0.039 0.000 0.870 76 R HN 0.619 nan 8.270 nan 0.000 0.451 77 G N 1.045 109.803 108.800 -0.070 0.000 2.402 77 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.216 77 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.216 77 G C 1.437 176.286 174.900 -0.083 0.000 1.162 77 G CA 0.338 45.400 45.100 -0.063 0.000 0.777 77 G HN 0.152 nan 8.290 nan 0.000 0.539 78 I N 0.383 120.877 120.570 -0.127 0.000 2.252 78 I HA -0.080 4.089 4.170 -0.001 0.000 0.245 78 I C 2.563 178.573 176.117 -0.178 0.000 1.102 78 I CA 0.623 61.826 61.300 -0.161 0.000 1.385 78 I CB -0.092 37.737 38.000 -0.285 0.000 1.064 78 I HN 0.110 nan 8.210 nan 0.000 0.414 79 L N -0.047 121.050 121.223 -0.210 0.000 2.275 79 L HA -0.133 4.206 4.340 -0.001 0.000 0.215 79 L C 2.082 178.904 176.870 -0.079 0.000 1.119 79 L CA 1.074 55.819 54.840 -0.158 0.000 0.790 79 L CB -0.400 41.562 42.059 -0.163 0.000 0.919 79 L HN 0.151 nan 8.230 nan 0.000 0.443 80 R N -0.378 120.082 120.500 -0.067 0.000 2.427 80 R HA 0.114 4.453 4.340 -0.001 0.000 0.262 80 R C 0.169 176.450 176.300 -0.032 0.000 0.943 80 R CA -0.151 55.925 56.100 -0.040 0.000 1.081 80 R CB 0.104 30.382 30.300 -0.036 0.000 1.166 80 R HN 0.179 nan 8.270 nan 0.000 0.534 81 N N 0.004 118.683 118.700 -0.036 0.000 2.372 81 N HA 0.157 4.897 4.740 -0.001 0.000 0.285 81 N C 0.254 175.757 175.510 -0.010 0.000 1.008 81 N CA 0.005 53.042 53.050 -0.023 0.000 0.880 81 N CB 1.948 40.419 38.487 -0.026 0.000 1.239 81 N HN -0.006 nan 8.380 nan 0.000 0.484 82 A N 3.839 126.657 122.820 -0.004 0.000 2.015 82 A HA -0.094 4.225 4.320 -0.001 0.000 0.219 82 A C 1.875 179.465 177.584 0.010 0.000 1.163 82 A CA 1.386 53.425 52.037 0.003 0.000 0.646 82 A CB -0.009 18.993 19.000 0.003 0.000 0.806 82 A HN 0.694 nan 8.150 nan 0.000 0.448 83 K N -0.527 119.878 120.400 0.010 0.000 2.098 83 K HA 0.244 4.563 4.320 -0.001 0.000 0.203 83 K C 1.740 178.356 176.600 0.026 0.000 1.051 83 K CA 0.707 57.004 56.287 0.017 0.000 0.957 83 K CB -0.208 32.302 32.500 0.016 0.000 0.738 83 K HN 0.459 nan 8.250 nan 0.000 0.447 84 L N 0.425 121.662 121.223 0.022 0.000 2.095 84 L HA -0.050 4.289 4.340 -0.001 0.000 0.204 84 L C 2.376 179.287 176.870 0.069 0.000 1.080 84 L CA 0.978 55.840 54.840 0.038 0.000 0.759 84 L CB -0.386 41.677 42.059 0.006 0.000 0.914 84 L HN 0.152 nan 8.230 nan 0.000 0.439 85 K N 0.568 120.991 120.400 0.038 0.000 2.034 85 K HA -0.217 4.102 4.320 -0.001 0.000 0.214 85 K C -0.494 176.176 176.600 0.116 0.000 1.051 85 K CA 2.039 58.359 56.287 0.056 0.000 0.931 85 K CB -0.842 31.666 32.500 0.014 0.000 0.715 85 K HN 0.169 nan 8.250 nan 0.000 0.446 86 P HA -0.118 nan 4.420 nan 0.000 0.216 86 P C 1.481 178.840 177.300 0.098 0.000 1.153 86 P CA 0.972 64.119 63.100 0.078 0.000 0.848 86 P CB 0.042 31.771 31.700 0.048 0.000 0.787 87 V N -1.224 118.755 119.914 0.108 0.000 2.295 87 V HA -0.270 3.850 4.120 -0.001 0.000 0.246 87 V C 2.374 178.560 176.094 0.153 0.000 1.049 87 V CA 1.758 64.126 62.300 0.114 0.000 1.024 87 V CB -1.409 30.481 31.823 0.111 0.000 0.648 87 V HN 0.023 nan 8.190 nan 0.000 0.447 88 Y N 1.417 121.751 120.300 0.055 0.000 2.128 88 Y HA -0.273 4.275 4.550 -0.002 0.000 0.284 88 Y C 2.444 178.374 175.900 0.050 0.000 1.154 88 Y CA 2.168 60.302 58.100 0.057 0.000 1.149 88 Y CB -0.317 38.166 38.460 0.038 0.000 0.976 88 Y HN 0.304 nan 8.280 nan 0.000 0.505 89 D N -0.701 119.827 120.400 0.215 0.000 2.182 89 D HA -0.180 4.459 4.640 -0.001 0.000 0.201 89 D C 2.368 178.690 176.300 0.036 0.000 0.986 89 D CA 1.656 55.727 54.000 0.118 0.000 0.847 89 D CB -0.500 40.372 40.800 0.121 0.000 0.942 89 D HN 0.487 nan 8.370 nan 0.000 0.467 90 S N -0.624 115.103 115.700 0.046 0.000 2.522 90 S HA -0.003 4.466 4.470 -0.001 0.000 0.227 90 S C 1.002 175.627 174.600 0.041 0.000 0.986 90 S CA -0.042 58.182 58.200 0.041 0.000 0.929 90 S CB -0.149 63.080 63.200 0.048 0.000 0.769 90 S HN 0.099 nan 8.310 nan 0.000 0.529 91 L N 2.284 123.500 121.223 -0.011 0.000 2.399 91 L HA 0.441 4.780 4.340 -0.001 0.000 0.265 91 L C 0.328 177.152 176.870 -0.076 0.000 1.089 91 L CA -0.991 53.847 54.840 -0.003 0.000 0.802 91 L CB 0.691 42.721 42.059 -0.048 0.000 1.180 91 L HN 0.304 nan 8.230 nan 0.000 0.454 92 D N 0.413 120.777 120.400 -0.060 0.000 2.369 92 D HA 0.171 4.811 4.640 -0.001 0.000 0.241 92 D C 0.867 177.058 176.300 -0.182 0.000 1.271 92 D CA 0.035 53.970 54.000 -0.109 0.000 0.942 92 D CB 0.858 41.593 40.800 -0.108 0.000 1.129 92 D HN 0.549 nan 8.370 nan 0.000 0.476 93 A N 0.147 122.867 122.820 -0.167 0.000 1.969 93 A HA -0.062 4.257 4.320 -0.001 0.000 0.218 93 A C 2.117 179.561 177.584 -0.234 0.000 1.169 93 A CA 1.227 53.163 52.037 -0.168 0.000 0.635 93 A CB -0.823 18.126 19.000 -0.084 0.000 0.810 93 A HN 0.417 nan 8.150 nan 0.000 0.445 94 V N -0.062 119.646 119.914 -0.344 0.000 2.283 94 V HA -0.205 3.914 4.120 -0.001 0.000 0.243 94 V C 2.542 178.295 176.094 -0.568 0.000 1.039 94 V CA 1.940 63.872 62.300 -0.613 0.000 1.016 94 V CB -0.798 30.526 31.823 -0.831 0.000 0.650 94 V HN 0.505 nan 8.190 nan 0.000 0.449 95 R N -0.038 120.197 120.500 -0.441 0.000 2.127 95 R HA -0.158 4.182 4.340 -0.001 0.000 0.238 95 R C 2.482 178.626 176.300 -0.260 0.000 1.134 95 R CA 1.390 57.278 56.100 -0.353 0.000 0.975 95 R CB -0.390 29.778 30.300 -0.220 0.000 0.865 95 R HN 0.508 nan 8.270 nan 0.000 0.447 96 R N -0.099 120.240 120.500 -0.268 0.000 2.091 96 R HA -0.133 4.206 4.340 -0.001 0.000 0.238 96 R C 2.417 178.657 176.300 -0.100 0.000 1.136 96 R CA 1.568 57.507 56.100 -0.269 0.000 0.959 96 R CB -0.497 29.509 30.300 -0.491 0.000 0.856 96 R HN 0.258 nan 8.270 nan 0.000 0.437 97 C N 0.094 119.297 119.300 -0.162 0.000 2.422 97 C HA -0.056 4.404 4.460 -0.001 0.000 0.279 97 C C 2.906 177.804 174.990 -0.154 0.000 1.305 97 C CA 0.720 59.682 59.018 -0.094 0.000 1.757 97 C CB -0.919 26.791 27.740 -0.050 0.000 1.962 97 C HN 0.593 nan 8.230 nan 0.000 0.499 98 A N -0.222 122.383 122.820 -0.359 0.000 1.969 98 A HA -0.100 4.220 4.320 -0.001 0.000 0.218 98 A C 2.001 179.403 177.584 -0.303 0.000 1.169 98 A CA 1.362 53.061 52.037 -0.563 0.000 0.635 98 A CB -0.463 17.709 19.000 -1.380 0.000 0.810 98 A HN 0.513 nan 8.150 nan 0.000 0.445 99 L N -0.215 120.992 121.223 -0.025 0.000 2.131 99 L HA 0.034 4.374 4.340 -0.001 0.000 0.206 99 L C 2.136 179.082 176.870 0.127 0.000 1.087 99 L CA 1.371 56.350 54.840 0.232 0.000 0.767 99 L CB -0.298 41.965 42.059 0.341 0.000 0.917 99 L HN 0.418 nan 8.230 nan 0.000 0.441 100 I N -0.376 120.255 120.570 0.101 0.000 2.252 100 I HA -0.274 3.895 4.170 -0.001 0.000 0.245 100 I C 2.319 178.476 176.117 0.067 0.000 1.102 100 I CA 1.238 62.580 61.300 0.069 0.000 1.385 100 I CB -0.637 37.380 38.000 0.029 0.000 1.064 100 I HN 0.420 nan 8.210 nan 0.000 0.414 101 N N 1.578 120.300 118.700 0.035 0.000 2.069 101 N HA -0.195 4.544 4.740 -0.001 0.000 0.191 101 N C 1.969 177.557 175.510 0.130 0.000 1.031 101 N CA 1.792 54.886 53.050 0.073 0.000 0.852 101 N CB -0.117 38.405 38.487 0.059 0.000 1.018 101 N HN 0.270 nan 8.380 nan 0.000 0.423 102 M N -0.004 119.629 119.600 0.055 0.000 2.117 102 M HA -0.128 4.351 4.480 -0.001 0.000 0.262 102 M C 2.148 178.386 176.300 -0.104 0.000 1.065 102 M CA 1.063 56.296 55.300 -0.113 0.000 1.114 102 M CB -0.050 32.405 32.600 -0.242 0.000 1.361 102 M HN -0.034 nan 8.290 nan 0.000 0.408 103 V N -0.406 119.497 119.914 -0.019 0.000 2.515 103 V HA -0.255 3.865 4.120 -0.001 0.000 0.250 103 V C 2.019 178.146 176.094 0.055 0.000 1.058 103 V CA 1.634 63.926 62.300 -0.014 0.000 1.064 103 V CB -0.737 31.082 31.823 -0.006 0.000 0.675 103 V HN 0.407 nan 8.190 nan 0.000 0.461 104 F N 0.287 120.225 119.950 -0.020 0.000 2.259 104 F HA -0.127 4.399 4.527 -0.002 0.000 0.298 104 F C 2.432 178.254 175.800 0.036 0.000 1.088 104 F CA 1.830 59.843 58.000 0.021 0.000 1.358 104 F CB -0.069 38.965 39.000 0.056 0.000 1.040 104 F HN 0.081 nan 8.300 nan 0.000 0.505 105 Q N -0.144 119.798 119.800 0.237 0.000 2.033 105 Q HA -0.156 4.183 4.340 -0.001 0.000 0.196 105 Q C 2.101 178.115 176.000 0.023 0.000 0.970 105 Q CA 1.749 57.653 55.803 0.169 0.000 0.828 105 Q CB -0.021 28.862 28.738 0.240 0.000 0.895 105 Q HN 0.574 nan 8.270 nan 0.000 0.440 106 M N -1.141 118.420 119.600 -0.064 0.000 2.313 106 M HA 0.269 4.748 4.480 -0.001 0.000 0.273 106 M C 0.214 176.462 176.300 -0.086 0.000 1.049 106 M CA 0.776 56.021 55.300 -0.093 0.000 1.004 106 M CB 1.014 33.479 32.600 -0.224 0.000 1.461 106 M HN 0.169 nan 8.290 nan 0.000 0.514 107 G N 1.903 110.650 108.800 -0.089 0.000 2.856 107 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.674 107 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.674 107 G C -0.089 174.766 174.900 -0.076 0.000 1.519 107 G CA 0.177 45.230 45.100 -0.079 0.000 0.940 107 G HN 0.609 nan 8.290 nan 0.000 0.564 108 E N -0.590 119.574 120.200 -0.059 0.000 2.049 108 E HA -0.186 4.164 4.350 -0.001 0.000 0.198 108 E C 2.746 179.324 176.600 -0.037 0.000 1.007 108 E CA 2.280 58.651 56.400 -0.048 0.000 0.809 108 E CB -0.202 29.474 29.700 -0.039 0.000 0.749 108 E HN 0.643 nan 8.360 nan 0.000 0.450 109 T N -0.263 114.276 114.554 -0.026 0.000 2.746 109 T HA -0.136 4.213 4.350 -0.001 0.000 0.267 109 T C 1.661 176.370 174.700 0.014 0.000 1.039 109 T CA 1.092 63.190 62.100 -0.004 0.000 1.142 109 T CB -0.692 68.175 68.868 -0.002 0.000 0.866 109 T HN 0.407 nan 8.240 nan 0.000 0.444 110 G N 1.379 110.179 108.800 0.001 0.000 2.545 110 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.217 110 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.217 110 G C 1.698 176.614 174.900 0.027 0.000 1.218 110 G CA 1.180 46.299 45.100 0.031 0.000 0.787 110 G HN 0.436 nan 8.290 nan 0.000 0.571 111 V N 1.706 121.528 119.914 -0.154 0.000 2.407 111 V HA -0.104 4.015 4.120 -0.001 0.000 0.248 111 V C 3.322 179.392 176.094 -0.041 0.000 1.055 111 V CA 1.884 64.014 62.300 -0.283 0.000 1.049 111 V CB -0.916 30.739 31.823 -0.280 0.000 0.662 111 V HN 0.503 nan 8.190 nan 0.000 0.455 112 A N 0.653 123.472 122.820 -0.001 0.000 2.076 112 A HA -0.091 4.229 4.320 -0.001 0.000 0.220 112 A C 2.259 179.896 177.584 0.089 0.000 1.160 112 A CA 1.693 53.751 52.037 0.035 0.000 0.653 112 A CB -0.888 18.122 19.000 0.018 0.000 0.801 112 A HN 0.567 nan 8.150 nan 0.000 0.455 113 G N -2.093 106.797 108.800 0.149 0.000 2.744 113 G HA2 0.099 4.058 3.960 -0.001 0.000 0.211 113 G HA3 0.099 4.058 3.960 -0.001 0.000 0.211 113 G C 0.573 175.600 174.900 0.211 0.000 1.143 113 G CA -0.088 45.109 45.100 0.162 0.000 0.788 113 G HN 0.488 nan 8.290 nan 0.000 0.534 114 F N 1.991 121.923 119.950 -0.030 0.000 2.833 114 F HA 0.139 4.665 4.527 -0.002 0.000 0.327 114 F C 2.034 177.814 175.800 -0.033 0.000 1.184 114 F CA -0.674 57.307 58.000 -0.031 0.000 1.328 114 F CB -0.054 38.915 39.000 -0.053 0.000 1.440 114 F HN -0.027 nan 8.300 nan 0.000 0.569 115 T N -0.281 114.331 114.554 0.096 0.000 2.624 115 T HA -0.306 4.043 4.350 -0.001 0.000 0.266 115 T C 1.964 176.680 174.700 0.026 0.000 1.050 115 T CA 1.890 64.018 62.100 0.046 0.000 1.163 115 T CB -0.153 68.725 68.868 0.017 0.000 0.861 115 T HN 0.410 nan 8.240 nan 0.000 0.443 116 N N 0.852 119.556 118.700 0.007 0.000 2.120 116 N HA -0.038 4.701 4.740 -0.001 0.000 0.188 116 N C 2.249 177.756 175.510 -0.004 0.000 1.024 116 N CA 1.299 54.344 53.050 -0.009 0.000 0.852 116 N CB -0.525 37.946 38.487 -0.026 0.000 1.003 116 N HN 0.350 nan 8.380 nan 0.000 0.424 117 S N 1.600 117.313 115.700 0.021 0.000 2.368 117 S HA -0.003 4.466 4.470 -0.001 0.000 0.225 117 S C 2.221 176.811 174.600 -0.017 0.000 1.030 117 S CA 0.688 58.899 58.200 0.018 0.000 0.999 117 S CB -0.332 62.923 63.200 0.093 0.000 0.844 117 S HN 0.246 nan 8.310 nan 0.000 0.459 118 L N 0.957 122.187 121.223 0.011 0.000 2.046 118 L HA -0.062 4.277 4.340 -0.001 0.000 0.208 118 L C 2.798 179.659 176.870 -0.015 0.000 1.077 118 L CA 1.215 56.053 54.840 -0.005 0.000 0.747 118 L CB -0.469 41.603 42.059 0.022 0.000 0.896 118 L HN 0.220 nan 8.230 nan 0.000 0.432 119 R N 0.181 120.671 120.500 -0.016 0.000 2.092 119 R HA -0.121 4.218 4.340 -0.001 0.000 0.231 119 R C 2.272 178.538 176.300 -0.057 0.000 1.119 119 R CA 1.388 57.470 56.100 -0.030 0.000 0.970 119 R CB -0.078 30.207 30.300 -0.024 0.000 0.864 119 R HN 0.347 nan 8.270 nan 0.000 0.440 120 M N -0.014 119.549 119.600 -0.062 0.000 2.236 120 M HA -0.094 4.385 4.480 -0.001 0.000 0.266 120 M C 2.122 178.340 176.300 -0.135 0.000 1.070 120 M CA 1.243 56.486 55.300 -0.096 0.000 1.137 120 M CB -0.041 32.517 32.600 -0.069 0.000 1.378 120 M HN 0.120 nan 8.290 nan 0.000 0.426 121 L N -0.289 120.888 121.223 -0.077 0.000 2.093 121 L HA -0.198 4.141 4.340 -0.001 0.000 0.208 121 L C 2.642 179.465 176.870 -0.078 0.000 1.085 121 L CA 1.271 56.099 54.840 -0.019 0.000 0.755 121 L CB -0.619 41.465 42.059 0.043 0.000 0.904 121 L HN 0.398 nan 8.230 nan 0.000 0.435 122 Q N -0.113 119.652 119.800 -0.057 0.000 2.170 122 Q HA -0.223 4.116 4.340 -0.001 0.000 0.203 122 Q C 1.865 177.790 176.000 -0.125 0.000 0.976 122 Q CA 1.257 57.029 55.803 -0.052 0.000 0.858 122 Q CB 0.123 28.849 28.738 -0.021 0.000 0.907 122 Q HN 0.576 nan 8.270 nan 0.000 0.433 123 Q N -0.261 119.433 119.800 -0.175 0.000 2.444 123 Q HA -0.006 4.333 4.340 -0.001 0.000 0.206 123 Q C -0.258 175.519 176.000 -0.373 0.000 0.948 123 Q CA 0.195 55.871 55.803 -0.212 0.000 0.946 123 Q CB 0.411 29.048 28.738 -0.168 0.000 1.027 123 Q HN 0.192 nan 8.270 nan 0.000 0.513 124 K N -0.571 119.456 120.400 -0.623 0.000 3.341 124 K HA -0.208 4.112 4.320 -0.001 0.000 0.305 124 K C -0.410 175.364 176.600 -1.377 0.000 1.270 124 K CA 0.651 56.148 56.287 -1.316 0.000 0.897 124 K CB -1.392 30.617 32.500 -0.817 0.000 1.264 124 K HN 0.217 nan 8.250 nan 0.000 0.468 125 R N 0.839 120.904 120.500 -0.724 0.000 3.710 125 R HA 0.069 4.408 4.340 -0.001 0.000 0.201 125 R C 0.874 177.052 176.300 -0.204 0.000 1.641 125 R CA -0.147 55.707 56.100 -0.411 0.000 1.390 125 R CB -0.452 29.718 30.300 -0.216 0.000 1.341 125 R HN 0.260 nan 8.270 nan 0.000 0.728 126 W N 0.736 122.041 121.300 0.007 0.000 2.301 126 W HA -0.272 4.388 4.660 0.000 0.000 0.325 126 W C 1.284 177.819 176.519 0.025 0.000 1.250 126 W CA 0.866 58.225 57.345 0.023 0.000 1.261 126 W CB -0.211 29.270 29.460 0.036 0.000 1.157 126 W HN 0.384 nan 8.180 nan 0.000 0.473 127 D N -0.020 120.524 120.400 0.239 0.000 2.117 127 D HA -0.163 4.476 4.640 -0.001 0.000 0.197 127 D C 1.797 178.151 176.300 0.091 0.000 0.987 127 D CA 1.830 55.916 54.000 0.143 0.000 0.829 127 D CB -0.440 40.420 40.800 0.099 0.000 0.961 127 D HN 0.216 nan 8.370 nan 0.000 0.460 128 E N 0.694 120.928 120.200 0.057 0.000 2.106 128 E HA -0.045 4.304 4.350 -0.001 0.000 0.192 128 E C 1.994 178.611 176.600 0.027 0.000 0.984 128 E CA 1.144 57.557 56.400 0.021 0.000 0.806 128 E CB -0.360 29.333 29.700 -0.013 0.000 0.750 128 E HN 0.259 nan 8.360 nan 0.000 0.458 129 A N 1.254 124.102 122.820 0.047 0.000 1.930 129 A HA -0.011 4.309 4.320 -0.001 0.000 0.217 129 A C 2.383 180.006 177.584 0.065 0.000 1.175 129 A CA 1.608 53.669 52.037 0.039 0.000 0.627 129 A CB -0.816 18.214 19.000 0.050 0.000 0.815 129 A HN 0.284 nan 8.150 nan 0.000 0.443 130 A N -0.514 122.373 122.820 0.110 0.000 1.883 130 A HA -0.055 4.264 4.320 -0.001 0.000 0.217 130 A C 2.235 179.856 177.584 0.063 0.000 1.186 130 A CA 1.868 53.981 52.037 0.126 0.000 0.624 130 A CB -0.997 18.087 19.000 0.138 0.000 0.822 130 A HN 0.387 nan 8.150 nan 0.000 0.444 131 V N 1.117 121.049 119.914 0.031 0.000 2.343 131 V HA -0.257 3.862 4.120 -0.001 0.000 0.247 131 V C 2.507 178.582 176.094 -0.033 0.000 1.051 131 V CA 2.166 64.455 62.300 -0.018 0.000 1.036 131 V CB -0.867 30.949 31.823 -0.010 0.000 0.654 131 V HN 0.755 nan 8.190 nan 0.000 0.451 132 N N 0.098 118.797 118.700 -0.002 0.000 2.142 132 N HA -0.116 4.623 4.740 -0.001 0.000 0.186 132 N C 1.885 177.412 175.510 0.029 0.000 1.023 132 N CA 1.316 54.363 53.050 -0.005 0.000 0.852 132 N CB -0.054 38.433 38.487 0.000 0.000 0.998 132 N HN 0.423 nan 8.380 nan 0.000 0.424 133 L N 0.870 122.161 121.223 0.113 0.000 2.191 133 L HA -0.091 4.249 4.340 -0.001 0.000 0.212 133 L C 2.486 179.515 176.870 0.266 0.000 1.103 133 L CA 0.991 56.015 54.840 0.307 0.000 0.769 133 L CB -0.303 42.006 42.059 0.416 0.000 0.908 133 L HN 0.180 nan 8.230 nan 0.000 0.438 134 A N -0.469 122.321 122.820 -0.050 0.000 2.066 134 A HA -0.111 4.209 4.320 -0.001 0.000 0.218 134 A C 1.446 178.795 177.584 -0.393 0.000 1.157 134 A CA 0.837 52.548 52.037 -0.542 0.000 0.670 134 A CB -0.227 18.255 19.000 -0.863 0.000 0.804 134 A HN 0.278 nan 8.150 nan 0.000 0.453 135 K N 1.687 122.002 120.400 -0.143 0.000 3.006 135 K HA 0.203 4.522 4.320 -0.001 0.000 0.262 135 K C -0.532 176.057 176.600 -0.019 0.000 1.289 135 K CA 0.204 56.445 56.287 -0.076 0.000 1.245 135 K CB -0.196 32.260 32.500 -0.073 0.000 1.614 135 K HN 0.534 nan 8.250 nan 0.000 0.322 136 S N -1.285 114.465 115.700 0.084 0.000 2.618 136 S HA 0.316 4.785 4.470 -0.001 0.000 0.277 136 S C 0.607 175.350 174.600 0.238 0.000 1.138 136 S CA -1.150 57.130 58.200 0.133 0.000 0.844 136 S CB 2.168 65.549 63.200 0.302 0.000 1.127 136 S HN 0.406 nan 8.310 nan 0.000 0.474 137 R N -0.415 120.216 120.500 0.220 0.000 2.092 137 R HA -0.094 4.245 4.340 -0.001 0.000 0.231 137 R C 1.868 178.362 176.300 0.324 0.000 1.119 137 R CA 1.716 57.950 56.100 0.223 0.000 0.970 137 R CB -0.448 29.963 30.300 0.184 0.000 0.864 137 R HN 0.803 nan 8.270 nan 0.000 0.440 138 W N 0.707 122.146 121.300 0.232 0.000 2.318 138 W HA -0.310 4.350 4.660 -0.000 0.000 0.313 138 W C 1.800 178.457 176.519 0.229 0.000 1.221 138 W CA 1.904 59.395 57.345 0.243 0.000 1.266 138 W CB -0.876 28.789 29.460 0.341 0.000 1.150 138 W HN 0.194 nan 8.180 nan 0.000 0.496 139 Y N 1.543 121.857 120.300 0.022 0.000 2.200 139 Y HA -0.202 4.348 4.550 -0.001 0.000 0.290 139 Y C 2.176 178.002 175.900 -0.124 0.000 1.137 139 Y CA 2.689 60.636 58.100 -0.254 0.000 1.163 139 Y CB -0.935 37.470 38.460 -0.092 0.000 0.988 139 Y HN 0.005 nan 8.280 nan 0.000 0.518 140 N N -0.501 118.291 118.700 0.154 0.000 2.188 140 N HA -0.179 4.560 4.740 -0.001 0.000 0.184 140 N C 1.697 177.178 175.510 -0.048 0.000 1.018 140 N CA 1.417 54.495 53.050 0.048 0.000 0.858 140 N CB -0.073 38.487 38.487 0.121 0.000 0.989 140 N HN 0.383 nan 8.380 nan 0.000 0.426 141 Q N -0.420 119.374 119.800 -0.010 0.000 2.062 141 Q HA 0.018 4.358 4.340 -0.001 0.000 0.196 141 Q C 0.562 176.519 176.000 -0.073 0.000 0.967 141 Q CA 1.228 57.021 55.803 -0.016 0.000 0.832 141 Q CB -0.234 28.535 28.738 0.053 0.000 0.899 141 Q HN 0.443 nan 8.270 nan 0.000 0.442 142 T N -1.476 112.998 114.554 -0.133 0.000 3.466 142 T HA 0.277 4.627 4.350 -0.001 0.000 0.297 142 T C -2.223 172.273 174.700 -0.341 0.000 1.640 142 T CA -1.541 60.460 62.100 -0.166 0.000 1.631 142 T CB 1.240 70.069 68.868 -0.066 0.000 0.928 142 T HN -0.077 nan 8.240 nan 0.000 0.688 143 P HA -0.139 nan 4.420 nan 0.000 0.215 143 P C 1.080 178.092 177.300 -0.480 0.000 1.153 143 P CA 1.214 63.921 63.100 -0.655 0.000 0.853 143 P CB 0.114 31.444 31.700 -0.616 0.000 0.788 144 N N -0.601 117.924 118.700 -0.291 0.000 2.188 144 N HA -0.102 4.637 4.740 -0.001 0.000 0.184 144 N C 2.191 177.594 175.510 -0.179 0.000 1.018 144 N CA 0.395 53.321 53.050 -0.206 0.000 0.858 144 N CB -0.275 38.125 38.487 -0.145 0.000 0.989 144 N HN 0.082 nan 8.380 nan 0.000 0.426 145 R N 1.170 121.576 120.500 -0.157 0.000 2.073 145 R HA 0.017 4.356 4.340 -0.001 0.000 0.229 145 R C 2.095 178.340 176.300 -0.091 0.000 1.120 145 R CA 1.148 57.208 56.100 -0.066 0.000 0.967 145 R CB -0.165 30.146 30.300 0.019 0.000 0.862 145 R HN 0.150 nan 8.270 nan 0.000 0.436 146 A N 1.466 124.067 122.820 -0.365 0.000 1.877 146 A HA -0.176 4.144 4.320 -0.001 0.000 0.216 146 A C 2.069 179.500 177.584 -0.255 0.000 1.186 146 A CA 1.563 53.163 52.037 -0.728 0.000 0.620 146 A CB -0.385 17.631 19.000 -1.640 0.000 0.822 146 A HN 0.324 nan 8.150 nan 0.000 0.443 147 K N -0.720 119.582 120.400 -0.163 0.000 2.103 147 K HA -0.137 4.182 4.320 -0.001 0.000 0.207 147 K C 2.363 178.969 176.600 0.010 0.000 1.048 147 K CA 1.494 57.784 56.287 0.004 0.000 0.930 147 K CB -0.162 32.315 32.500 -0.038 0.000 0.716 147 K HN 0.409 nan 8.250 nan 0.000 0.444 148 R N -0.095 120.371 120.500 -0.057 0.000 2.075 148 R HA -0.134 4.206 4.340 -0.001 0.000 0.232 148 R C 2.631 178.990 176.300 0.098 0.000 1.126 148 R CA 1.390 57.424 56.100 -0.110 0.000 0.963 148 R CB -0.670 29.384 30.300 -0.410 0.000 0.858 148 R HN 0.341 nan 8.270 nan 0.000 0.435 149 C N 0.753 120.175 119.300 0.205 0.000 2.446 149 C HA -0.021 4.439 4.460 -0.001 0.000 0.277 149 C C 2.524 177.695 174.990 0.302 0.000 1.275 149 C CA 0.459 59.658 59.018 0.302 0.000 1.727 149 C CB -0.845 27.171 27.740 0.460 0.000 2.010 149 C HN 0.413 nan 8.230 nan 0.000 0.486 150 I N 0.655 121.454 120.570 0.382 0.000 2.226 150 I HA -0.169 4.001 4.170 -0.001 0.000 0.245 150 I C 2.681 178.969 176.117 0.285 0.000 1.100 150 I CA 1.991 63.551 61.300 0.434 0.000 1.374 150 I CB -0.680 37.516 38.000 0.326 0.000 1.057 150 I HN 0.334 nan 8.210 nan 0.000 0.413 151 T N -0.017 114.639 114.554 0.170 0.000 2.788 151 T HA -0.149 4.200 4.350 -0.001 0.000 0.268 151 T C 1.880 176.615 174.700 0.058 0.000 1.044 151 T CA 1.926 64.087 62.100 0.102 0.000 1.139 151 T CB -0.258 68.647 68.868 0.061 0.000 0.867 151 T HN 0.380 nan 8.240 nan 0.000 0.454 152 T N 1.273 115.850 114.554 0.037 0.000 2.788 152 T HA 0.007 4.356 4.350 -0.001 0.000 0.268 152 T C 1.544 176.123 174.700 -0.202 0.000 1.044 152 T CA 0.975 63.008 62.100 -0.112 0.000 1.139 152 T CB -0.438 68.346 68.868 -0.139 0.000 0.867 152 T HN 0.394 nan 8.240 nan 0.000 0.454 153 F N 0.781 120.697 119.950 -0.056 0.000 2.234 153 F HA 0.108 4.635 4.527 -0.001 0.000 0.296 153 F C 2.750 178.448 175.800 -0.169 0.000 1.089 153 F CA 0.579 58.521 58.000 -0.098 0.000 1.343 153 F CB -0.024 39.019 39.000 0.071 0.000 1.040 153 F HN -0.065 nan 8.300 nan 0.000 0.498 154 R N 0.190 120.778 120.500 0.147 0.000 2.066 154 R HA -0.146 4.193 4.340 -0.001 0.000 0.232 154 R C 2.246 178.488 176.300 -0.097 0.000 1.131 154 R CA 2.064 58.222 56.100 0.096 0.000 0.955 154 R CB -0.462 29.914 30.300 0.127 0.000 0.851 154 R HN 0.336 nan 8.270 nan 0.000 0.432 155 T N -4.137 110.338 114.554 -0.132 0.000 3.044 155 T HA 0.175 4.525 4.350 -0.001 0.000 0.255 155 T C 1.337 175.854 174.700 -0.305 0.000 1.073 155 T CA 0.696 62.686 62.100 -0.183 0.000 1.125 155 T CB 0.516 69.330 68.868 -0.091 0.000 0.908 155 T HN 0.435 nan 8.240 nan 0.000 0.480 156 G N 1.619 110.191 108.800 -0.380 0.000 2.148 156 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.254 156 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.254 156 G C 0.256 174.928 174.900 -0.380 0.000 0.981 156 G CA 0.746 45.585 45.100 -0.436 0.000 0.670 156 G HN 1.248 nan 8.290 nan 0.000 0.528 157 T N -4.150 110.227 114.554 -0.294 0.000 2.940 157 T HA 0.581 4.930 4.350 -0.001 0.000 0.288 157 T C 0.283 174.880 174.700 -0.170 0.000 1.045 157 T CA -0.630 61.336 62.100 -0.224 0.000 1.018 157 T CB 1.503 70.328 68.868 -0.071 0.000 1.151 157 T HN 0.317 nan 8.240 nan 0.000 0.529 158 W N 0.577 121.875 121.300 -0.003 0.000 3.269 158 W HA 0.256 4.916 4.660 -0.000 0.000 0.413 158 W C 0.660 177.242 176.519 0.105 0.000 1.057 158 W CA -0.683 56.692 57.345 0.050 0.000 1.953 158 W CB 0.096 29.564 29.460 0.013 0.000 1.053 158 W HN 0.756 nan 8.180 nan 0.000 0.753 159 D N 0.848 121.400 120.400 0.253 0.000 2.104 159 D HA -0.218 4.421 4.640 -0.001 0.000 0.194 159 D C 2.291 178.680 176.300 0.147 0.000 0.994 159 D CA 1.789 55.890 54.000 0.169 0.000 0.830 159 D CB -0.672 40.180 40.800 0.086 0.000 0.959 159 D HN 0.182 nan 8.370 nan 0.000 0.452 160 A N -0.254 122.642 122.820 0.127 0.000 2.084 160 A HA -0.208 4.111 4.320 -0.001 0.000 0.221 160 A C 1.537 179.025 177.584 -0.160 0.000 1.161 160 A CA 1.222 53.238 52.037 -0.035 0.000 0.653 160 A CB -0.809 18.137 19.000 -0.090 0.000 0.802 160 A HN 0.352 nan 8.150 nan 0.000 0.457 161 Y N -1.440 118.921 120.300 0.100 0.000 2.458 161 Y HA 0.195 4.745 4.550 -0.001 0.000 0.256 161 Y C 1.992 177.906 175.900 0.024 0.000 1.159 161 Y CA 0.270 58.405 58.100 0.058 0.000 1.261 161 Y CB 0.314 38.809 38.460 0.059 0.000 1.119 161 Y HN 0.169 nan 8.280 nan 0.000 0.524 162 K N 0.239 120.742 120.400 0.171 0.000 2.296 162 K HA -0.083 4.237 4.320 -0.001 0.000 0.200 162 K C 1.261 177.892 176.600 0.052 0.000 1.048 162 K CA 0.716 57.065 56.287 0.103 0.000 0.966 162 K CB 0.083 32.646 32.500 0.104 0.000 0.754 162 K HN 0.306 nan 8.250 nan 0.000 0.466 163 N N 0.532 119.253 118.700 0.035 0.000 2.120 163 N HA -0.112 4.627 4.740 -0.001 0.000 0.188 163 N C 0.618 176.130 175.510 0.004 0.000 1.024 163 N CA 0.920 53.974 53.050 0.007 0.000 0.852 163 N CB -0.211 38.265 38.487 -0.019 0.000 1.003 163 N HN -0.013 nan 8.380 nan 0.000 0.424 164 L N 0.000 121.229 121.223 0.010 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 164 L CA 0.000 54.846 54.840 0.009 0.000 0.813 164 L CB 0.000 42.065 42.059 0.009 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502