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 3arn_1_B DATA FIRST_RESID 24 DATA SEQUENCE MQLRFARLSE HATAPTRGSA RAAGYDLYSA YDYTIPPMEK AVVKTDIQIA DATA SEQUENCE LPSGCYGRVA PRSGLAAKHF IDVGAGVIDE DYRGNVGVVL FNFGKEKFEV DATA SEQUENCE KKGDRIAQLI CERIFYPEIE EVQAL 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 24 M HA 0.000 nan 4.480 nan 0.000 0.227 24 M C 0.000 176.317 176.300 0.028 0.000 1.140 24 M CA 0.000 55.315 55.300 0.025 0.000 0.988 24 M CB 0.000 32.615 32.600 0.025 0.000 1.302 25 Q N 1.962 121.775 119.800 0.023 0.000 2.256 25 Q HA 0.677 5.016 4.340 -0.001 0.000 0.232 25 Q C -0.364 175.642 176.000 0.011 0.000 0.965 25 Q CA -0.658 55.158 55.803 0.022 0.000 0.908 25 Q CB 1.612 30.361 28.738 0.018 0.000 1.209 25 Q HN 0.242 nan 8.270 nan 0.000 0.489 26 L N 0.924 122.141 121.223 -0.010 0.000 2.265 26 L HA 0.373 4.713 4.340 -0.001 0.000 0.288 26 L C -0.871 176.001 176.870 0.003 0.000 1.058 26 L CA 0.107 54.927 54.840 -0.033 0.000 0.809 26 L CB 0.796 42.768 42.059 -0.144 0.000 1.179 26 L HN 0.536 nan 8.230 nan 0.000 0.429 27 R N 4.966 125.484 120.500 0.030 0.000 2.604 27 R HA 0.732 5.072 4.340 -0.001 0.000 0.287 27 R C -1.209 175.166 176.300 0.126 0.000 0.970 27 R CA -0.521 55.599 56.100 0.035 0.000 0.946 27 R CB 1.662 31.950 30.300 -0.021 0.000 1.127 27 R HN 0.702 nan 8.270 nan 0.000 0.473 28 F N -1.000 118.914 119.950 -0.061 0.000 2.662 28 F HA 0.861 5.388 4.527 -0.001 0.000 0.312 28 F C -1.654 174.126 175.800 -0.033 0.000 1.113 28 F CA -1.203 56.770 58.000 -0.044 0.000 0.951 28 F CB 1.551 40.521 39.000 -0.050 0.000 1.344 28 F HN 0.550 nan 8.300 nan 0.000 0.462 29 A N 1.760 124.560 122.820 -0.033 0.000 2.475 29 A HA 0.775 5.094 4.320 -0.001 0.000 0.301 29 A C -1.141 176.508 177.584 0.108 0.000 1.059 29 A CA -1.219 50.734 52.037 -0.140 0.000 0.710 29 A CB 1.544 20.481 19.000 -0.105 0.000 1.288 29 A HN 0.836 nan 8.150 nan 0.000 0.408 30 R N 1.582 122.128 120.500 0.076 0.000 2.298 30 R HA 0.319 4.658 4.340 -0.001 0.000 0.310 30 R C 0.022 176.359 176.300 0.062 0.000 1.068 30 R CA -0.279 55.896 56.100 0.125 0.000 0.957 30 R CB 0.626 30.990 30.300 0.106 0.000 1.003 30 R HN 0.696 nan 8.270 nan 0.000 0.454 31 L N 1.085 122.355 121.223 0.079 0.000 2.509 31 L HA 0.039 4.379 4.340 -0.001 0.000 0.222 31 L C 0.677 177.576 176.870 0.049 0.000 1.123 31 L CA 0.379 55.255 54.840 0.059 0.000 0.856 31 L CB 0.009 42.117 42.059 0.081 0.000 0.985 31 L HN 0.686 nan 8.230 nan 0.000 0.456 32 S N -2.963 112.762 115.700 0.043 0.000 2.625 32 S HA 0.275 4.745 4.470 -0.001 0.000 0.271 32 S C 0.291 174.854 174.600 -0.061 0.000 1.161 32 S CA -0.813 57.380 58.200 -0.012 0.000 0.820 32 S CB 1.449 64.661 63.200 0.019 0.000 1.137 32 S HN -0.080 nan 8.310 nan 0.000 0.470 33 E N 0.229 120.327 120.200 -0.170 0.000 2.478 33 E HA -0.049 4.300 4.350 -0.001 0.000 0.198 33 E C 0.799 177.323 176.600 -0.127 0.000 1.046 33 E CA 0.648 56.957 56.400 -0.153 0.000 0.870 33 E CB -0.298 29.297 29.700 -0.176 0.000 0.818 33 E HN 0.611 nan 8.360 nan 0.000 0.527 34 H N -0.099 118.919 119.070 -0.086 0.000 2.547 34 H HA 0.176 4.732 4.556 -0.001 0.000 0.272 34 H C 0.755 175.983 175.328 -0.167 0.000 0.989 34 H CA 0.423 56.360 56.048 -0.185 0.000 1.214 34 H CB -0.080 29.445 29.762 -0.395 0.000 1.389 34 H HN 0.015 nan 8.280 nan 0.000 0.577 35 A N 0.900 123.733 122.820 0.022 0.000 2.351 35 A HA 0.382 4.702 4.320 -0.001 0.000 0.257 35 A C 0.266 177.836 177.584 -0.022 0.000 1.087 35 A CA -0.016 52.035 52.037 0.024 0.000 0.798 35 A CB 0.372 19.420 19.000 0.079 0.000 1.033 35 A HN 0.195 nan 8.150 nan 0.000 0.488 36 T N 1.301 115.810 114.554 -0.075 0.000 2.841 36 T HA 0.577 4.926 4.350 -0.001 0.000 0.283 36 T C 0.228 174.800 174.700 -0.215 0.000 1.000 36 T CA 0.313 62.266 62.100 -0.246 0.000 0.977 36 T CB 1.457 69.944 68.868 -0.634 0.000 0.979 36 T HN 1.146 nan 8.240 nan 0.000 0.446 37 A N 4.960 127.688 122.820 -0.153 0.000 2.548 37 A HA 0.429 4.748 4.320 -0.001 0.000 0.247 37 A C -2.271 175.166 177.584 -0.245 0.000 1.067 37 A CA -0.785 51.120 52.037 -0.219 0.000 0.757 37 A CB -0.574 18.499 19.000 0.122 0.000 0.996 37 A HN 0.476 nan 8.150 nan 0.000 0.504 38 P HA 0.231 nan 4.420 nan 0.000 0.269 38 P C 0.065 177.503 177.300 0.229 0.000 1.209 38 P CA 0.326 63.441 63.100 0.025 0.000 0.776 38 P CB 0.763 32.356 31.700 -0.178 0.000 0.876 39 T N -0.007 114.782 114.554 0.391 0.000 2.916 39 T HA 0.669 5.018 4.350 -0.001 0.000 0.292 39 T C -0.732 174.027 174.700 0.098 0.000 1.055 39 T CA -1.071 61.211 62.100 0.304 0.000 1.009 39 T CB 1.893 70.909 68.868 0.247 0.000 1.118 39 T HN 0.372 nan 8.240 nan 0.000 0.497 40 R N 0.429 120.855 120.500 -0.124 0.000 2.575 40 R HA 0.455 4.794 4.340 -0.001 0.000 0.292 40 R C 1.110 177.303 176.300 -0.179 0.000 1.246 40 R CA -0.401 55.469 56.100 -0.382 0.000 0.973 40 R CB 0.695 30.396 30.300 -0.999 0.000 1.187 40 R HN 0.981 nan 8.270 nan 0.000 0.478 41 G N 1.461 110.198 108.800 -0.105 0.000 2.418 41 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.217 41 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.217 41 G C 0.432 175.294 174.900 -0.064 0.000 1.158 41 G CA 0.729 45.797 45.100 -0.055 0.000 0.771 41 G HN 0.492 nan 8.290 nan 0.000 0.545 42 S N -0.230 115.417 115.700 -0.090 0.000 2.508 42 S HA 0.571 5.040 4.470 -0.001 0.000 0.284 42 S C 1.400 175.946 174.600 -0.090 0.000 1.192 42 S CA 0.233 58.389 58.200 -0.074 0.000 1.070 42 S CB 1.586 64.746 63.200 -0.068 0.000 1.004 42 S HN 0.508 nan 8.310 nan 0.000 0.493 43 A N 4.921 127.705 122.820 -0.059 0.000 2.070 43 A HA 0.028 4.348 4.320 -0.001 0.000 0.220 43 A C 1.709 179.258 177.584 -0.058 0.000 1.159 43 A CA 0.971 52.977 52.037 -0.052 0.000 0.656 43 A CB -0.192 18.794 19.000 -0.023 0.000 0.800 43 A HN 0.723 nan 8.150 nan 0.000 0.453 44 R N -0.687 119.777 120.500 -0.059 0.000 2.613 44 R HA 0.416 4.756 4.340 -0.001 0.000 0.361 44 R C 0.247 176.506 176.300 -0.069 0.000 1.072 44 R CA 0.289 56.357 56.100 -0.053 0.000 1.089 44 R CB -0.936 29.342 30.300 -0.037 0.000 1.343 44 R HN 0.384 nan 8.270 nan 0.000 0.571 45 A N 0.366 123.126 122.820 -0.099 0.000 2.407 45 A HA 0.484 4.804 4.320 -0.001 0.000 0.248 45 A C 1.363 178.878 177.584 -0.115 0.000 1.082 45 A CA 0.456 52.425 52.037 -0.112 0.000 0.785 45 A CB 0.531 19.440 19.000 -0.152 0.000 1.020 45 A HN 0.318 nan 8.150 nan 0.000 0.489 46 A N 1.977 124.742 122.820 -0.091 0.000 1.968 46 A HA 0.411 4.730 4.320 -0.001 0.000 0.217 46 A C 1.207 178.745 177.584 -0.076 0.000 1.169 46 A CA 1.508 53.500 52.037 -0.074 0.000 0.638 46 A CB -0.427 18.536 19.000 -0.061 0.000 0.812 46 A HN 1.666 nan 8.150 nan 0.000 0.446 47 G N -2.629 106.109 108.800 -0.103 0.000 2.563 47 G HA2 0.515 4.474 3.960 -0.001 0.000 0.302 47 G HA3 0.515 4.474 3.960 -0.001 0.000 0.302 47 G C -1.247 173.565 174.900 -0.146 0.000 1.301 47 G CA -0.603 44.457 45.100 -0.068 0.000 0.965 47 G HN 0.088 nan 8.290 nan 0.000 0.480 48 Y N 0.870 121.136 120.300 -0.056 0.000 2.309 48 Y HA 0.190 4.739 4.550 -0.001 0.000 0.327 48 Y C 0.704 176.553 175.900 -0.085 0.000 1.172 48 Y CA -0.050 58.016 58.100 -0.057 0.000 1.280 48 Y CB 1.017 39.444 38.460 -0.056 0.000 1.234 48 Y HN 0.339 nan 8.280 nan 0.000 0.512 49 D N 3.765 124.173 120.400 0.014 0.000 2.389 49 D HA 0.184 4.824 4.640 -0.001 0.000 0.247 49 D C -0.576 175.642 176.300 -0.135 0.000 1.128 49 D CA 0.247 54.164 54.000 -0.138 0.000 0.884 49 D CB 0.959 41.575 40.800 -0.306 0.000 1.194 49 D HN 0.369 nan 8.370 nan 0.000 0.441 50 L N 2.292 123.403 121.223 -0.187 0.000 2.322 50 L HA 0.346 4.686 4.340 -0.001 0.000 0.281 50 L C -0.651 176.114 176.870 -0.176 0.000 1.014 50 L CA -0.898 53.893 54.840 -0.081 0.000 0.815 50 L CB 0.855 42.898 42.059 -0.026 0.000 1.247 50 L HN 0.271 nan 8.230 nan 0.000 0.421 51 Y N 0.958 121.257 120.300 -0.001 0.000 2.360 51 Y HA 0.273 4.823 4.550 -0.001 0.000 0.337 51 Y C 0.697 176.619 175.900 0.036 0.000 1.039 51 Y CA -0.244 57.865 58.100 0.014 0.000 1.109 51 Y CB 2.120 40.578 38.460 -0.003 0.000 1.201 51 Y HN 0.499 nan 8.280 nan 0.000 0.458 52 S N 1.463 117.286 115.700 0.205 0.000 2.562 52 S HA 0.313 4.783 4.470 -0.001 0.000 0.281 52 S C 0.943 175.619 174.600 0.128 0.000 1.333 52 S CA 0.016 58.340 58.200 0.207 0.000 1.052 52 S CB 0.570 63.919 63.200 0.247 0.000 0.884 52 S HN 0.859 nan 8.310 nan 0.000 0.506 53 A N 4.149 127.016 122.820 0.077 0.000 2.251 53 A HA 0.366 4.685 4.320 -0.001 0.000 0.209 53 A C -0.305 176.788 177.584 -0.818 0.000 1.187 53 A CA 0.409 52.264 52.037 -0.304 0.000 0.823 53 A CB -0.126 18.681 19.000 -0.322 0.000 0.846 53 A HN 0.798 nan 8.150 nan 0.000 0.486 54 Y N -1.568 118.735 120.300 0.006 0.000 2.655 54 Y HA 0.439 4.988 4.550 -0.001 0.000 0.336 54 Y C -1.039 174.713 175.900 -0.247 0.000 1.154 54 Y CA -1.792 56.174 58.100 -0.225 0.000 1.055 54 Y CB 0.887 39.112 38.460 -0.392 0.000 1.295 54 Y HN -0.032 nan 8.280 nan 0.000 0.465 55 D N 0.621 120.910 120.400 -0.185 0.000 2.255 55 D HA 0.357 4.997 4.640 -0.001 0.000 0.249 55 D C -1.270 174.781 176.300 -0.416 0.000 1.078 55 D CA 0.359 54.253 54.000 -0.178 0.000 0.896 55 D CB 0.622 41.339 40.800 -0.139 0.000 1.194 55 D HN 0.335 nan 8.370 nan 0.000 0.429 56 Y N -0.483 119.824 120.300 0.012 0.000 2.534 56 Y HA 0.380 4.929 4.550 -0.001 0.000 0.345 56 Y C 0.057 175.947 175.900 -0.016 0.000 1.031 56 Y CA -0.837 57.272 58.100 0.015 0.000 1.022 56 Y CB 2.332 40.819 38.460 0.045 0.000 1.292 56 Y HN 0.040 nan 8.280 nan 0.000 0.459 57 T N 4.286 118.931 114.554 0.151 0.000 2.809 57 T HA 0.583 4.932 4.350 -0.001 0.000 0.284 57 T C -0.666 174.102 174.700 0.113 0.000 0.992 57 T CA -0.480 61.667 62.100 0.079 0.000 0.957 57 T CB 0.222 69.109 68.868 0.032 0.000 0.942 57 T HN 0.344 nan 8.240 nan 0.000 0.439 58 I N 5.724 126.370 120.570 0.127 0.000 2.354 58 I HA 0.321 4.490 4.170 -0.001 0.000 0.286 58 I C -2.355 173.818 176.117 0.094 0.000 1.007 58 I CA -2.553 58.818 61.300 0.119 0.000 1.167 58 I CB 1.673 39.765 38.000 0.153 0.000 1.320 58 I HN 0.269 nan 8.210 nan 0.000 0.458 59 P HA 0.145 nan 4.420 nan 0.000 0.271 59 P C -2.490 174.829 177.300 0.032 0.000 1.244 59 P CA -1.071 62.055 63.100 0.043 0.000 0.793 59 P CB -0.212 31.503 31.700 0.025 0.000 0.984 60 P HA 0.016 nan 4.420 nan 0.000 0.265 60 P C 0.123 177.414 177.300 -0.016 0.000 1.193 60 P CA 0.729 63.836 63.100 0.011 0.000 0.765 60 P CB -0.206 31.506 31.700 0.020 0.000 0.823 61 M N -1.108 118.468 119.600 -0.041 0.000 2.461 61 M HA -0.202 4.278 4.480 -0.001 0.000 0.203 61 M C -0.124 176.132 176.300 -0.074 0.000 0.428 61 M CA 1.432 56.706 55.300 -0.043 0.000 0.509 61 M CB -2.159 30.430 32.600 -0.018 0.000 1.851 61 M HN 0.470 nan 8.290 nan 0.000 0.834 62 E N 0.797 120.941 120.200 -0.093 0.000 2.410 62 E HA 0.722 5.071 4.350 -0.001 0.000 0.269 62 E C -0.142 176.408 176.600 -0.083 0.000 0.937 62 E CA -0.608 55.749 56.400 -0.073 0.000 0.793 62 E CB 2.416 32.102 29.700 -0.023 0.000 1.314 62 E HN 0.459 nan 8.360 nan 0.000 0.447 63 K N -0.708 119.675 120.400 -0.030 0.000 2.400 63 K HA 0.918 5.237 4.320 -0.001 0.000 0.246 63 K C -1.114 175.504 176.600 0.030 0.000 0.995 63 K CA -1.060 55.261 56.287 0.057 0.000 0.840 63 K CB 2.185 34.776 32.500 0.151 0.000 1.293 63 K HN 0.383 nan 8.250 nan 0.000 0.445 64 A N 0.938 123.760 122.820 0.003 0.000 2.574 64 A HA 0.511 4.830 4.320 -0.001 0.000 0.297 64 A C -1.441 176.061 177.584 -0.137 0.000 1.062 64 A CA -0.852 51.145 52.037 -0.068 0.000 0.686 64 A CB 1.952 20.885 19.000 -0.113 0.000 1.285 64 A HN 0.372 nan 8.150 nan 0.000 0.403 65 V N 2.184 122.009 119.914 -0.147 0.000 2.348 65 V HA 0.319 4.438 4.120 -0.001 0.000 0.270 65 V C -0.143 175.759 176.094 -0.320 0.000 1.037 65 V CA -0.358 61.847 62.300 -0.158 0.000 0.872 65 V CB 1.120 32.904 31.823 -0.065 0.000 1.002 65 V HN 0.612 nan 8.190 nan 0.000 0.464 66 V N 6.806 126.492 119.914 -0.381 0.000 2.406 66 V HA 0.321 4.441 4.120 -0.001 0.000 0.272 66 V C 0.465 176.531 176.094 -0.046 0.000 1.043 66 V CA -0.849 61.150 62.300 -0.502 0.000 0.915 66 V CB 1.211 32.819 31.823 -0.358 0.000 0.988 66 V HN 0.686 nan 8.190 nan 0.000 0.466 67 K N 3.106 123.634 120.400 0.213 0.000 2.249 67 K HA 0.276 4.595 4.320 -0.001 0.000 0.280 67 K C 1.171 177.966 176.600 0.325 0.000 1.033 67 K CA 0.001 56.461 56.287 0.288 0.000 0.946 67 K CB 1.497 34.219 32.500 0.369 0.000 1.005 67 K HN 0.847 nan 8.250 nan 0.000 0.469 68 T N -2.507 112.182 114.554 0.225 0.000 3.037 68 T HA -0.010 4.340 4.350 -0.001 0.000 0.251 68 T C -0.004 174.806 174.700 0.183 0.000 1.079 68 T CA -0.096 62.116 62.100 0.187 0.000 1.067 68 T CB -0.033 68.917 68.868 0.137 0.000 0.948 68 T HN 0.532 nan 8.240 nan 0.000 0.496 69 D N 1.468 122.002 120.400 0.223 0.000 2.751 69 D HA -0.131 4.508 4.640 -0.001 0.000 0.233 69 D C -0.078 176.315 176.300 0.157 0.000 1.149 69 D CA 1.054 55.173 54.000 0.198 0.000 0.682 69 D CB -1.821 39.104 40.800 0.207 0.000 1.068 69 D HN 0.879 nan 8.370 nan 0.000 0.429 70 I N -2.735 117.929 120.570 0.157 0.000 2.740 70 I HA 0.563 4.732 4.170 -0.001 0.000 0.303 70 I C -0.108 176.102 176.117 0.155 0.000 1.044 70 I CA -1.094 60.312 61.300 0.176 0.000 1.064 70 I CB 1.947 40.056 38.000 0.182 0.000 1.249 70 I HN -0.117 nan 8.210 nan 0.000 0.433 71 Q N 5.570 125.455 119.800 0.141 0.000 2.306 71 Q HA 0.779 5.119 4.340 -0.001 0.000 0.265 71 Q C -0.919 175.159 176.000 0.129 0.000 1.022 71 Q CA -0.913 54.942 55.803 0.087 0.000 0.853 71 Q CB 2.766 31.501 28.738 -0.006 0.000 1.327 71 Q HN 0.841 nan 8.270 nan 0.000 0.449 72 I N -2.196 118.439 120.570 0.108 0.000 2.846 72 I HA 0.905 5.075 4.170 -0.001 0.000 0.307 72 I C -1.218 174.944 176.117 0.076 0.000 1.053 72 I CA -1.416 59.956 61.300 0.120 0.000 1.050 72 I CB 2.387 40.457 38.000 0.116 0.000 1.239 72 I HN 0.720 nan 8.210 nan 0.000 0.439 73 A N 5.934 128.792 122.820 0.063 0.000 2.409 73 A HA 0.685 5.004 4.320 -0.001 0.000 0.300 73 A C -0.699 176.912 177.584 0.045 0.000 1.273 73 A CA -0.464 51.599 52.037 0.043 0.000 0.774 73 A CB 0.507 19.517 19.000 0.017 0.000 1.144 73 A HN 0.738 nan 8.150 nan 0.000 0.472 74 L N 3.155 124.414 121.223 0.060 0.000 2.417 74 L HA 0.327 4.666 4.340 -0.001 0.000 0.268 74 L C -1.713 175.185 176.870 0.047 0.000 1.158 74 L CA -1.655 53.217 54.840 0.053 0.000 0.819 74 L CB 0.569 42.676 42.059 0.080 0.000 1.112 74 L HN 0.448 nan 8.230 nan 0.000 0.458 75 P HA -0.045 nan 4.420 nan 0.000 0.266 75 P C -0.429 176.905 177.300 0.056 0.000 1.193 75 P CA -0.081 63.043 63.100 0.040 0.000 0.770 75 P CB 0.517 32.238 31.700 0.035 0.000 0.836 76 S N 1.138 116.868 115.700 0.050 0.000 2.562 76 S HA 0.383 4.853 4.470 -0.001 0.000 0.281 76 S C 1.347 176.007 174.600 0.099 0.000 1.333 76 S CA 0.924 59.160 58.200 0.060 0.000 1.052 76 S CB -0.901 62.319 63.200 0.034 0.000 0.884 76 S HN 0.904 nan 8.310 nan 0.000 0.506 77 G N 1.913 110.820 108.800 0.177 0.000 2.159 77 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.227 77 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.227 77 G C 0.272 175.286 174.900 0.190 0.000 0.986 77 G CA 0.050 45.287 45.100 0.228 0.000 0.651 77 G HN 1.777 nan 8.290 nan 0.000 0.523 78 C N -1.146 118.278 119.300 0.207 0.000 3.236 78 C HA 0.963 5.422 4.460 -0.001 0.000 0.312 78 C C -0.159 174.966 174.990 0.224 0.000 1.374 78 C CA -1.222 57.865 59.018 0.115 0.000 1.455 78 C CB 1.051 28.790 27.740 -0.000 0.000 1.834 78 C HN 1.422 nan 8.230 nan 0.000 0.460 79 Y N 0.295 120.625 120.300 0.050 0.000 2.602 79 Y HA 0.813 5.363 4.550 -0.001 0.000 0.330 79 Y C 0.130 176.054 175.900 0.039 0.000 1.114 79 Y CA -0.600 57.539 58.100 0.065 0.000 1.182 79 Y CB 1.012 39.494 38.460 0.037 0.000 1.305 79 Y HN 1.100 nan 8.280 nan 0.000 0.502 80 G N 2.066 110.885 108.800 0.032 0.000 2.329 80 G HA2 0.432 4.391 3.960 -0.001 0.000 0.309 80 G HA3 0.432 4.391 3.960 -0.001 0.000 0.309 80 G C -1.219 173.630 174.900 -0.084 0.000 1.110 80 G CA -1.054 43.989 45.100 -0.094 0.000 0.923 80 G HN 0.796 nan 8.290 nan 0.000 0.430 81 R N 2.755 123.086 120.500 -0.282 0.000 2.265 81 R HA 0.410 4.749 4.340 -0.001 0.000 0.319 81 R C -0.510 175.765 176.300 -0.041 0.000 1.006 81 R CA -0.523 55.532 56.100 -0.076 0.000 0.880 81 R CB 1.147 31.360 30.300 -0.144 0.000 1.077 81 R HN 0.281 nan 8.270 nan 0.000 0.454 82 V N 4.579 124.490 119.914 -0.004 0.000 2.427 82 V HA 0.425 4.545 4.120 -0.001 0.000 0.268 82 V C 0.291 176.358 176.094 -0.045 0.000 1.046 82 V CA -0.204 62.076 62.300 -0.033 0.000 0.970 82 V CB 0.722 32.516 31.823 -0.048 0.000 1.001 82 V HN 0.915 nan 8.190 nan 0.000 0.476 83 A N 7.662 130.452 122.820 -0.051 0.000 2.386 83 A HA 0.982 5.301 4.320 -0.001 0.000 0.308 83 A C -2.914 174.635 177.584 -0.058 0.000 1.128 83 A CA -2.091 49.917 52.037 -0.049 0.000 0.789 83 A CB 1.776 20.750 19.000 -0.043 0.000 1.325 83 A HN 0.611 nan 8.150 nan 0.000 0.437 84 P HA 0.327 nan 4.420 nan 0.000 0.275 84 P C -0.651 176.620 177.300 -0.047 0.000 1.228 84 P CA -0.261 62.807 63.100 -0.053 0.000 0.786 84 P CB 0.518 32.199 31.700 -0.031 0.000 0.927 85 R N 1.252 121.723 120.500 -0.049 0.000 2.438 85 R HA 0.179 4.518 4.340 -0.001 0.000 0.287 85 R C 1.265 177.550 176.300 -0.026 0.000 1.077 85 R CA 0.036 56.112 56.100 -0.040 0.000 1.034 85 R CB 0.232 30.511 30.300 -0.034 0.000 0.993 85 R HN 0.503 nan 8.270 nan 0.000 0.459 86 S N 1.682 117.367 115.700 -0.026 0.000 2.368 86 S HA -0.110 4.359 4.470 -0.001 0.000 0.224 86 S C 1.921 176.510 174.600 -0.018 0.000 1.029 86 S CA 1.349 59.535 58.200 -0.023 0.000 0.988 86 S CB -0.114 63.070 63.200 -0.028 0.000 0.838 86 S HN 0.915 nan 8.310 nan 0.000 0.462 87 G N 1.892 110.688 108.800 -0.007 0.000 2.422 87 G HA2 -0.102 3.858 3.960 -0.001 0.000 0.218 87 G HA3 -0.102 3.858 3.960 -0.001 0.000 0.218 87 G C 1.314 176.233 174.900 0.031 0.000 1.146 87 G CA 0.488 45.590 45.100 0.003 0.000 0.769 87 G HN 0.424 nan 8.290 nan 0.000 0.547 88 L N 0.552 121.812 121.223 0.061 0.000 2.131 88 L HA -0.071 4.268 4.340 -0.001 0.000 0.210 88 L C 3.358 180.244 176.870 0.027 0.000 1.092 88 L CA 0.973 55.866 54.840 0.089 0.000 0.759 88 L CB -0.452 41.609 42.059 0.003 0.000 0.903 88 L HN 0.325 nan 8.230 nan 0.000 0.435 89 A N 0.189 123.011 122.820 0.003 0.000 1.840 89 A HA -0.076 4.243 4.320 -0.001 0.000 0.214 89 A C 2.530 180.098 177.584 -0.026 0.000 1.198 89 A CA 1.571 53.619 52.037 0.019 0.000 0.608 89 A CB -0.715 18.293 19.000 0.012 0.000 0.839 89 A HN 0.355 nan 8.150 nan 0.000 0.443 90 A N -1.006 121.777 122.820 -0.062 0.000 1.930 90 A HA -0.053 4.266 4.320 -0.001 0.000 0.217 90 A C 2.000 179.497 177.584 -0.146 0.000 1.175 90 A CA 1.740 53.710 52.037 -0.111 0.000 0.627 90 A CB -0.183 18.763 19.000 -0.090 0.000 0.815 90 A HN 0.312 nan 8.150 nan 0.000 0.443 91 K N -1.124 119.170 120.400 -0.177 0.000 2.284 91 K HA 0.115 4.434 4.320 -0.001 0.000 0.198 91 K C 0.649 176.947 176.600 -0.502 0.000 1.048 91 K CA 0.841 56.908 56.287 -0.366 0.000 0.987 91 K CB 0.025 32.223 32.500 -0.503 0.000 0.800 91 K HN 0.627 nan 8.250 nan 0.000 0.486 92 H N -1.670 117.433 119.070 0.055 0.000 3.230 92 H HA 0.167 4.722 4.556 -0.001 0.000 0.259 92 H C -0.496 174.923 175.328 0.151 0.000 1.195 92 H CA -0.594 55.510 56.048 0.094 0.000 1.112 92 H CB 0.377 30.179 29.762 0.065 0.000 1.638 92 H HN -0.047 nan 8.280 nan 0.000 0.624 93 F N 1.474 121.447 119.950 0.038 0.000 3.074 93 F HA -0.225 4.302 4.527 -0.001 0.000 0.287 93 F C -0.725 175.092 175.800 0.028 0.000 0.932 93 F CA -0.212 57.832 58.000 0.074 0.000 0.995 93 F CB -1.369 37.704 39.000 0.122 0.000 0.966 93 F HN 0.012 nan 8.300 nan 0.000 0.721 94 I N 0.816 121.460 120.570 0.123 0.000 2.392 94 I HA 0.357 4.526 4.170 -0.001 0.000 0.295 94 I C 0.487 176.602 176.117 -0.004 0.000 0.985 94 I CA -0.289 60.938 61.300 -0.122 0.000 1.221 94 I CB 1.479 39.226 38.000 -0.421 0.000 1.366 94 I HN 0.069 nan 8.210 nan 0.000 0.467 95 D N 4.208 124.579 120.400 -0.048 0.000 2.533 95 D HA 0.608 5.248 4.640 -0.001 0.000 0.247 95 D C -1.304 174.868 176.300 -0.213 0.000 1.056 95 D CA -0.332 53.675 54.000 0.011 0.000 1.054 95 D CB 2.507 43.490 40.800 0.305 0.000 1.400 95 D HN 0.108 nan 8.370 nan 0.000 0.533 96 V N 1.065 120.832 119.914 -0.244 0.000 2.448 96 V HA 0.776 4.896 4.120 -0.001 0.000 0.295 96 V C 0.900 176.642 176.094 -0.586 0.000 1.025 96 V CA -0.485 61.571 62.300 -0.408 0.000 0.859 96 V CB 1.287 32.977 31.823 -0.222 0.000 0.988 96 V HN 0.623 nan 8.190 nan 0.000 0.431 97 G N 2.213 110.389 108.800 -1.041 0.000 2.557 97 G HA2 0.724 4.683 3.960 -0.001 0.000 0.302 97 G HA3 0.724 4.683 3.960 -0.001 0.000 0.302 97 G C 0.422 175.114 174.900 -0.345 0.000 1.311 97 G CA 0.331 44.908 45.100 -0.871 0.000 1.030 97 G HN 1.525 nan 8.290 nan 0.000 0.509 98 A N -1.289 121.449 122.820 -0.138 0.000 5.308 98 A HA 0.256 4.576 4.320 -0.001 0.000 0.321 98 A C 2.284 179.823 177.584 -0.074 0.000 1.849 98 A CA 3.347 55.337 52.037 -0.079 0.000 0.713 98 A CB -1.393 17.554 19.000 -0.087 0.000 1.360 98 A HN 2.912 nan 8.150 nan 0.000 0.384 99 G N -4.278 104.479 108.800 -0.072 0.000 2.201 99 G HA2 0.129 4.088 3.960 -0.001 0.000 0.212 99 G HA3 0.129 4.088 3.960 -0.001 0.000 0.212 99 G C 0.379 175.311 174.900 0.053 0.000 0.994 99 G CA 0.658 45.739 45.100 -0.031 0.000 0.644 99 G HN 1.991 nan 8.290 nan 0.000 0.508 100 V N 2.721 122.649 119.914 0.023 0.000 2.320 100 V HA 0.477 4.596 4.120 -0.001 0.000 0.265 100 V C 0.605 176.718 176.094 0.032 0.000 1.048 100 V CA -0.295 62.038 62.300 0.055 0.000 0.865 100 V CB 0.969 32.707 31.823 -0.141 0.000 1.043 100 V HN 0.322 nan 8.190 nan 0.000 0.474 101 I N 4.298 124.961 120.570 0.155 0.000 2.304 101 I HA 0.296 4.465 4.170 -0.001 0.000 0.291 101 I C 0.181 176.408 176.117 0.185 0.000 1.018 101 I CA -0.516 60.822 61.300 0.063 0.000 1.260 101 I CB 1.025 39.071 38.000 0.076 0.000 1.390 101 I HN 0.466 nan 8.210 nan 0.000 0.475 102 D N 5.455 125.927 120.400 0.120 0.000 2.423 102 D HA -0.052 4.588 4.640 -0.001 0.000 0.238 102 D C 1.122 177.564 176.300 0.236 0.000 1.142 102 D CA 0.147 54.257 54.000 0.183 0.000 0.884 102 D CB 1.092 41.976 40.800 0.141 0.000 1.199 102 D HN 0.568 nan 8.370 nan 0.000 0.438 103 E N 0.616 120.964 120.200 0.248 0.000 2.171 103 E HA -0.224 4.126 4.350 -0.001 0.000 0.197 103 E C 0.559 177.246 176.600 0.145 0.000 0.997 103 E CA 1.090 57.610 56.400 0.201 0.000 0.810 103 E CB 0.253 30.073 29.700 0.200 0.000 0.738 103 E HN 0.439 nan 8.360 nan 0.000 0.467 104 D N -0.977 119.506 120.400 0.138 0.000 2.340 104 D HA -0.110 4.529 4.640 -0.001 0.000 0.217 104 D C -0.075 176.306 176.300 0.135 0.000 1.081 104 D CA -0.370 53.690 54.000 0.100 0.000 0.842 104 D CB -0.695 40.142 40.800 0.062 0.000 0.934 104 D HN 0.145 nan 8.370 nan 0.000 0.511 105 Y N 1.752 122.085 120.300 0.054 0.000 2.402 105 Y HA 0.312 4.862 4.550 -0.001 0.000 0.333 105 Y C 0.730 176.657 175.900 0.045 0.000 1.076 105 Y CA -0.284 57.845 58.100 0.049 0.000 1.299 105 Y CB 0.784 39.279 38.460 0.057 0.000 1.197 105 Y HN -0.255 nan 8.280 nan 0.000 0.517 106 R N 4.241 124.380 120.500 -0.602 0.000 2.565 106 R HA 0.245 4.584 4.340 -0.001 0.000 0.347 106 R C 0.531 176.460 176.300 -0.618 0.000 1.010 106 R CA 0.288 56.112 56.100 -0.459 0.000 1.126 106 R CB 0.502 30.677 30.300 -0.209 0.000 1.331 106 R HN 0.877 nan 8.270 nan 0.000 0.552 107 G N 0.789 108.801 108.800 -1.312 0.000 2.588 107 G HA2 -0.028 3.932 3.960 -0.001 0.000 0.278 107 G HA3 -0.028 3.932 3.960 -0.001 0.000 0.278 107 G C -0.064 174.689 174.900 -0.245 0.000 1.307 107 G CA -0.388 44.277 45.100 -0.725 0.000 1.016 107 G HN 0.075 nan 8.290 nan 0.000 0.503 108 N N -0.639 118.109 118.700 0.080 0.000 2.475 108 N HA 0.061 4.800 4.740 -0.001 0.000 0.267 108 N C 0.010 175.722 175.510 0.338 0.000 1.169 108 N CA -0.203 52.957 53.050 0.184 0.000 0.947 108 N CB 1.099 39.688 38.487 0.170 0.000 1.061 108 N HN 0.048 nan 8.380 nan 0.000 0.466 109 V N 2.632 122.720 119.914 0.291 0.000 2.470 109 V HA 0.357 4.476 4.120 -0.001 0.000 0.276 109 V C 1.138 177.319 176.094 0.145 0.000 1.040 109 V CA -0.351 62.099 62.300 0.251 0.000 1.008 109 V CB 0.681 32.615 31.823 0.185 0.000 0.990 109 V HN 0.718 nan 8.190 nan 0.000 0.477 110 G N 3.795 112.641 108.800 0.076 0.000 2.415 110 G HA2 0.585 4.544 3.960 -0.001 0.000 0.327 110 G HA3 0.585 4.544 3.960 -0.001 0.000 0.327 110 G C -1.075 173.807 174.900 -0.031 0.000 1.182 110 G CA -0.459 44.659 45.100 0.029 0.000 0.924 110 G HN 0.532 nan 8.290 nan 0.000 0.470 111 V N 2.588 122.469 119.914 -0.054 0.000 2.347 111 V HA 0.222 4.341 4.120 -0.001 0.000 0.280 111 V C 0.128 176.129 176.094 -0.154 0.000 1.021 111 V CA -0.662 61.578 62.300 -0.100 0.000 0.847 111 V CB 1.488 33.260 31.823 -0.085 0.000 0.990 111 V HN 0.518 nan 8.190 nan 0.000 0.444 112 V N 7.316 127.113 119.914 -0.194 0.000 2.372 112 V HA 0.280 4.399 4.120 -0.001 0.000 0.261 112 V C 0.187 176.059 176.094 -0.371 0.000 1.055 112 V CA -0.051 62.103 62.300 -0.243 0.000 0.930 112 V CB 0.566 32.236 31.823 -0.255 0.000 1.031 112 V HN 0.586 nan 8.190 nan 0.000 0.479 113 L N 5.424 126.494 121.223 -0.256 0.000 2.325 113 L HA 0.586 4.926 4.340 -0.001 0.000 0.279 113 L C -0.673 176.127 176.870 -0.116 0.000 1.054 113 L CA -0.392 54.293 54.840 -0.258 0.000 0.804 113 L CB 1.416 43.383 42.059 -0.152 0.000 1.200 113 L HN 0.394 nan 8.230 nan 0.000 0.436 114 F N 1.442 121.179 119.950 -0.354 0.000 2.444 114 F HA 0.307 4.833 4.527 -0.000 0.000 0.342 114 F C 0.360 175.742 175.800 -0.696 0.000 1.121 114 F CA -1.515 56.121 58.000 -0.606 0.000 0.997 114 F CB 1.198 39.623 39.000 -0.958 0.000 1.130 114 F HN 0.346 nan 8.300 nan 0.000 0.454 115 N N 3.078 121.548 118.700 -0.384 0.000 2.546 115 N HA 0.216 4.955 4.740 -0.001 0.000 0.238 115 N C -0.232 175.063 175.510 -0.359 0.000 0.984 115 N CA -0.289 52.579 53.050 -0.304 0.000 0.935 115 N CB 0.092 38.521 38.487 -0.097 0.000 1.122 115 N HN 0.261 nan 8.380 nan 0.000 0.510 116 F N 0.663 120.436 119.950 -0.295 0.000 2.797 116 F HA 0.366 4.892 4.527 -0.001 0.000 0.302 116 F C 1.840 177.175 175.800 -0.776 0.000 1.130 116 F CA -0.407 57.179 58.000 -0.689 0.000 1.387 116 F CB -0.435 37.852 39.000 -1.190 0.000 1.107 116 F HN 0.382 nan 8.300 nan 0.000 0.577 117 G N 0.037 108.741 108.800 -0.160 0.000 2.616 117 G HA2 0.150 4.110 3.960 -0.001 0.000 0.268 117 G HA3 0.150 4.110 3.960 -0.001 0.000 0.268 117 G C 0.809 175.738 174.900 0.048 0.000 1.213 117 G CA -0.467 44.676 45.100 0.071 0.000 0.926 117 G HN 0.194 nan 8.290 nan 0.000 0.523 118 K N -0.557 119.905 120.400 0.104 0.000 2.426 118 K HA 0.099 4.419 4.320 -0.001 0.000 0.193 118 K C 0.493 177.138 176.600 0.076 0.000 1.028 118 K CA 0.514 56.845 56.287 0.073 0.000 1.047 118 K CB 0.334 32.882 32.500 0.080 0.000 0.821 118 K HN 0.512 nan 8.250 nan 0.000 0.513 119 E N 1.347 121.609 120.200 0.104 0.000 2.221 119 E HA 0.116 4.466 4.350 -0.001 0.000 0.268 119 E C -0.920 175.748 176.600 0.112 0.000 0.933 119 E CA -0.840 55.620 56.400 0.100 0.000 0.809 119 E CB 1.466 31.237 29.700 0.119 0.000 1.190 119 E HN 0.055 nan 8.360 nan 0.000 0.406 120 K N 1.084 121.537 120.400 0.089 0.000 2.397 120 K HA 0.118 4.438 4.320 -0.001 0.000 0.265 120 K C -0.769 175.924 176.600 0.155 0.000 0.982 120 K CA -0.039 56.307 56.287 0.099 0.000 0.931 120 K CB 0.524 33.058 32.500 0.055 0.000 0.943 120 K HN 0.350 nan 8.250 nan 0.000 0.501 121 F N 1.248 121.195 119.950 -0.004 0.000 2.493 121 F HA 0.282 4.808 4.527 -0.001 0.000 0.329 121 F C -0.869 174.922 175.800 -0.015 0.000 1.126 121 F CA -0.891 57.093 58.000 -0.028 0.000 0.937 121 F CB 1.624 40.609 39.000 -0.026 0.000 1.146 121 F HN 0.527 nan 8.300 nan 0.000 0.442 122 E N 5.186 124.951 120.200 -0.726 0.000 2.197 122 E HA 0.391 4.740 4.350 -0.001 0.000 0.281 122 E C -0.994 175.177 176.600 -0.715 0.000 0.995 122 E CA -0.530 55.567 56.400 -0.504 0.000 0.808 122 E CB 2.269 31.766 29.700 -0.338 0.000 1.093 122 E HN 0.386 nan 8.360 nan 0.000 0.394 123 V N 4.148 123.889 119.914 -0.289 0.000 2.435 123 V HA 0.289 4.409 4.120 -0.001 0.000 0.290 123 V C 0.193 176.268 176.094 -0.032 0.000 1.030 123 V CA -0.782 61.460 62.300 -0.096 0.000 0.881 123 V CB 1.498 33.430 31.823 0.181 0.000 0.983 123 V HN 0.396 nan 8.190 nan 0.000 0.445 124 K N 3.045 123.422 120.400 -0.038 0.000 2.208 124 K HA 0.429 4.748 4.320 -0.001 0.000 0.247 124 K C -0.150 176.455 176.600 0.009 0.000 0.953 124 K CA -1.044 55.227 56.287 -0.027 0.000 0.837 124 K CB 1.701 34.174 32.500 -0.045 0.000 1.131 124 K HN 0.521 nan 8.250 nan 0.000 0.431 125 K N 0.638 121.019 120.400 -0.032 0.000 2.524 125 K HA -0.081 4.238 4.320 -0.001 0.000 0.279 125 K C 0.661 177.264 176.600 0.004 0.000 0.993 125 K CA 1.703 57.961 56.287 -0.049 0.000 1.030 125 K CB -0.048 32.357 32.500 -0.160 0.000 0.891 125 K HN 0.821 nan 8.250 nan 0.000 0.488 126 G N 3.306 112.142 108.800 0.061 0.000 2.195 126 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.246 126 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.246 126 G C -0.318 174.743 174.900 0.268 0.000 0.984 126 G CA 0.292 45.471 45.100 0.131 0.000 0.633 126 G HN 0.691 nan 8.290 nan 0.000 0.525 127 D N 0.827 121.331 120.400 0.173 0.000 2.350 127 D HA 0.429 5.068 4.640 -0.001 0.000 0.249 127 D C 1.012 177.351 176.300 0.065 0.000 1.119 127 D CA -0.151 53.921 54.000 0.121 0.000 0.886 127 D CB 0.545 41.386 40.800 0.068 0.000 1.195 127 D HN 0.349 nan 8.370 nan 0.000 0.437 128 R N 1.875 122.325 120.500 -0.083 0.000 2.347 128 R HA 0.208 4.547 4.340 -0.001 0.000 0.304 128 R C 0.501 176.741 176.300 -0.100 0.000 1.072 128 R CA -0.090 55.831 56.100 -0.298 0.000 0.980 128 R CB 0.458 30.545 30.300 -0.355 0.000 0.986 128 R HN 0.422 nan 8.270 nan 0.000 0.448 129 I N -1.222 119.295 120.570 -0.089 0.000 4.442 129 I HA 0.480 4.649 4.170 -0.001 0.000 0.331 129 I C 0.059 176.146 176.117 -0.050 0.000 1.364 129 I CA -0.248 61.046 61.300 -0.010 0.000 1.207 129 I CB 0.860 38.896 38.000 0.059 0.000 1.298 129 I HN 0.529 nan 8.210 nan 0.000 0.463 130 A N 0.932 123.701 122.820 -0.084 0.000 2.483 130 A HA 0.792 5.112 4.320 -0.001 0.000 0.294 130 A C -1.781 175.751 177.584 -0.087 0.000 1.077 130 A CA -0.537 51.452 52.037 -0.080 0.000 0.633 130 A CB 0.776 19.730 19.000 -0.076 0.000 1.318 130 A HN 0.342 nan 8.150 nan 0.000 0.455 131 Q N -0.433 119.327 119.800 -0.067 0.000 2.451 131 Q HA 0.813 5.152 4.340 -0.001 0.000 0.281 131 Q C -1.715 174.268 176.000 -0.029 0.000 1.099 131 Q CA -0.895 54.877 55.803 -0.053 0.000 0.806 131 Q CB 2.096 30.798 28.738 -0.061 0.000 1.419 131 Q HN 1.156 nan 8.270 nan 0.000 0.427 132 L N 2.094 123.322 121.223 0.010 0.000 2.325 132 L HA 0.597 4.937 4.340 -0.001 0.000 0.281 132 L C -1.671 175.211 176.870 0.019 0.000 1.004 132 L CA -0.509 54.338 54.840 0.013 0.000 0.823 132 L CB 1.411 43.493 42.059 0.039 0.000 1.236 132 L HN 0.746 nan 8.230 nan 0.000 0.415 133 I N 4.306 124.847 120.570 -0.049 0.000 2.441 133 I HA 0.291 4.460 4.170 -0.001 0.000 0.295 133 I C -0.483 175.547 176.117 -0.144 0.000 0.994 133 I CA -0.641 60.613 61.300 -0.076 0.000 1.144 133 I CB 1.790 39.723 38.000 -0.112 0.000 1.314 133 I HN 0.566 nan 8.210 nan 0.000 0.445 134 C N 5.304 124.547 119.300 -0.097 0.000 2.210 134 C HA 0.168 4.627 4.460 -0.001 0.000 0.377 134 C C 0.518 175.396 174.990 -0.187 0.000 1.037 134 C CA -0.658 58.285 59.018 -0.125 0.000 1.405 134 C CB -1.655 26.066 27.740 -0.033 0.000 1.802 134 C HN 0.538 nan 8.230 nan 0.000 0.495 135 E N 2.625 122.604 120.200 -0.368 0.000 2.152 135 E HA 0.161 4.510 4.350 -0.001 0.000 0.285 135 E C 0.081 176.561 176.600 -0.201 0.000 1.043 135 E CA -0.051 56.147 56.400 -0.336 0.000 0.839 135 E CB 0.915 30.257 29.700 -0.596 0.000 1.069 135 E HN 0.613 nan 8.360 nan 0.000 0.399 136 R N 2.893 123.315 120.500 -0.129 0.000 2.442 136 R HA 0.381 4.721 4.340 -0.001 0.000 0.291 136 R C 0.491 176.684 176.300 -0.177 0.000 1.069 136 R CA 0.074 56.100 56.100 -0.123 0.000 1.022 136 R CB 0.218 30.438 30.300 -0.133 0.000 0.976 136 R HN 0.487 nan 8.270 nan 0.000 0.443 137 I N -1.752 118.690 120.570 -0.213 0.000 3.095 137 I HA 0.524 4.693 4.170 -0.001 0.000 0.310 137 I C -0.968 174.891 176.117 -0.429 0.000 1.196 137 I CA -1.284 59.821 61.300 -0.325 0.000 0.985 137 I CB 1.504 39.370 38.000 -0.222 0.000 1.250 137 I HN 0.155 nan 8.210 nan 0.000 0.446 138 F N 1.638 121.495 119.950 -0.155 0.000 2.377 138 F HA 0.485 5.011 4.527 -0.001 0.000 0.328 138 F C -0.536 175.101 175.800 -0.271 0.000 1.094 138 F CA -0.444 57.498 58.000 -0.097 0.000 1.093 138 F CB 0.834 39.821 39.000 -0.022 0.000 1.214 138 F HN 0.275 nan 8.300 nan 0.000 0.518 139 Y N 2.132 122.577 120.300 0.243 0.000 2.915 139 Y HA 0.346 4.895 4.550 -0.001 0.000 0.350 139 Y C -1.887 174.072 175.900 0.099 0.000 1.061 139 Y CA -2.181 55.998 58.100 0.132 0.000 1.179 139 Y CB -0.560 37.962 38.460 0.102 0.000 1.180 139 Y HN 0.307 nan 8.280 nan 0.000 0.605 140 P HA 0.189 nan 4.420 nan 0.000 0.277 140 P C -0.213 177.135 177.300 0.080 0.000 1.240 140 P CA -0.379 62.776 63.100 0.092 0.000 0.798 140 P CB 1.446 33.177 31.700 0.051 0.000 0.979 141 E N 0.784 121.014 120.200 0.050 0.000 2.349 141 E HA 0.333 4.682 4.350 -0.001 0.000 0.262 141 E C -0.129 176.487 176.600 0.026 0.000 1.088 141 E CA -0.554 55.869 56.400 0.039 0.000 0.899 141 E CB 1.286 31.001 29.700 0.025 0.000 1.044 141 E HN 0.449 nan 8.360 nan 0.000 0.420 142 I N 0.506 121.089 120.570 0.022 0.000 2.493 142 I HA 0.219 4.389 4.170 -0.001 0.000 0.298 142 I C -0.554 175.569 176.117 0.010 0.000 0.998 142 I CA -0.517 60.792 61.300 0.015 0.000 1.137 142 I CB 1.351 39.360 38.000 0.016 0.000 1.310 142 I HN 0.389 nan 8.210 nan 0.000 0.445 143 E N 6.564 126.768 120.200 0.006 0.000 2.263 143 E HA 0.241 4.591 4.350 -0.001 0.000 0.268 143 E C -1.470 175.132 176.600 0.003 0.000 0.884 143 E CA -0.658 55.745 56.400 0.003 0.000 0.766 143 E CB 1.701 31.401 29.700 0.000 0.000 1.196 143 E HN 0.647 nan 8.360 nan 0.000 0.416 144 E N 3.518 123.720 120.200 0.003 0.000 2.249 144 E HA 0.382 4.731 4.350 -0.001 0.000 0.280 144 E C -0.639 175.962 176.600 0.001 0.000 1.016 144 E CA -0.713 55.688 56.400 0.002 0.000 0.830 144 E CB 1.282 30.983 29.700 0.003 0.000 1.081 144 E HN 0.359 nan 8.360 nan 0.000 0.395 145 V N 1.457 121.372 119.914 0.000 0.000 3.155 145 V HA 0.325 4.445 4.120 -0.001 0.000 0.313 145 V C 0.712 176.806 176.094 0.000 0.000 1.162 145 V CA -0.743 61.557 62.300 -0.000 0.000 1.048 145 V CB 1.630 33.453 31.823 -0.001 0.000 1.092 145 V HN 0.799 nan 8.190 nan 0.000 0.447 146 Q N 0.966 120.766 119.800 -0.000 0.000 2.137 146 Q HA 0.454 4.794 4.340 -0.001 0.000 0.198 146 Q C 0.526 176.526 176.000 -0.000 0.000 0.960 146 Q CA 1.670 57.473 55.803 0.000 0.000 0.847 146 Q CB 0.129 28.867 28.738 -0.000 0.000 0.915 146 Q HN 1.371 nan 8.270 nan 0.000 0.448 147 A N -0.947 121.872 122.820 -0.000 0.000 2.589 147 A HA 0.510 4.829 4.320 -0.001 0.000 0.296 147 A C -1.345 176.239 177.584 -0.001 0.000 1.062 147 A CA -0.835 51.202 52.037 -0.000 0.000 0.686 147 A CB 0.617 19.617 19.000 -0.000 0.000 1.282 147 A HN 0.211 nan 8.150 nan 0.000 0.404 148 L N 0.000 121.223 121.223 -0.000 0.000 2.949 148 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 148 L CA 0.000 54.840 54.840 -0.001 0.000 0.813 148 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 148 L HN 0.000 nan 8.230 nan 0.000 0.502