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 3hiu_1_B DATA FIRST_RESID 4 DATA SEQUENCE GQSRERLVKW LQDAYAXEKE AETXXAAXAS RIEHYPELKR RIEQHVEETQ DATA SEQUENCE QQSAGVQRCL ELLNGSIPTA KGXXXXXXXX XXXXXXXXXT DEVTKGVGIS DATA SEQUENCE YAFEHLEIAS YRALVVAARS AGEQEVAQIC EDILQQEIEX AEWLIEHQEA DATA SEQUENCE IVVAFLEREQ L 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 4 G C 0.000 174.866 174.900 -0.057 0.000 0.946 4 G CA 0.000 45.075 45.100 -0.042 0.000 0.502 5 Q N 1.194 120.957 119.800 -0.062 0.000 2.230 5 Q HA 0.041 4.379 4.340 -0.003 0.000 0.202 5 Q C 2.577 178.511 176.000 -0.111 0.000 0.963 5 Q CA 2.554 58.307 55.803 -0.083 0.000 0.866 5 Q CB -0.319 28.374 28.738 -0.075 0.000 0.931 5 Q HN 0.576 nan 8.270 nan 0.000 0.452 6 S N -0.101 115.545 115.700 -0.091 0.000 2.348 6 S HA -0.258 4.210 4.470 -0.003 0.000 0.221 6 S C 2.029 176.565 174.600 -0.106 0.000 1.033 6 S CA 1.174 59.315 58.200 -0.098 0.000 1.010 6 S CB -0.593 62.569 63.200 -0.063 0.000 0.891 6 S HN 0.523 nan 8.310 nan 0.000 0.442 7 R N 1.274 121.727 120.500 -0.079 0.000 2.081 7 R HA -0.064 4.274 4.340 -0.003 0.000 0.235 7 R C 1.886 178.130 176.300 -0.094 0.000 1.131 7 R CA 1.730 57.788 56.100 -0.070 0.000 0.960 7 R CB -0.310 29.960 30.300 -0.050 0.000 0.856 7 R HN 0.339 nan 8.270 nan 0.000 0.436 8 E N -0.296 119.841 120.200 -0.105 0.000 2.435 8 E HA -0.075 4.273 4.350 -0.003 0.000 0.195 8 E C 1.597 178.086 176.600 -0.185 0.000 1.029 8 E CA 0.464 56.794 56.400 -0.116 0.000 0.865 8 E CB 0.144 29.790 29.700 -0.090 0.000 0.833 8 E HN 0.193 nan 8.360 nan 0.000 0.510 9 R N 0.198 120.541 120.500 -0.261 0.000 2.080 9 R HA 0.118 4.456 4.340 -0.003 0.000 0.222 9 R C 1.996 177.975 176.300 -0.535 0.000 1.107 9 R CA 0.791 56.600 56.100 -0.486 0.000 0.980 9 R CB -0.725 29.230 30.300 -0.574 0.000 0.879 9 R HN 0.245 nan 8.270 nan 0.000 0.439 10 L N 0.192 121.236 121.223 -0.299 0.000 1.989 10 L HA -0.176 4.163 4.340 -0.003 0.000 0.211 10 L C 1.908 178.744 176.870 -0.057 0.000 1.071 10 L CA 1.765 56.529 54.840 -0.128 0.000 0.749 10 L CB -0.374 41.650 42.059 -0.058 0.000 0.890 10 L HN 0.136 nan 8.230 nan 0.000 0.431 11 V N 0.042 119.911 119.914 -0.075 0.000 2.332 11 V HA -0.314 3.804 4.120 -0.003 0.000 0.248 11 V C 2.666 178.744 176.094 -0.026 0.000 1.055 11 V CA 1.771 64.048 62.300 -0.039 0.000 1.038 11 V CB -0.709 31.083 31.823 -0.051 0.000 0.651 11 V HN 0.444 nan 8.190 nan 0.000 0.450 12 K N -0.924 119.423 120.400 -0.088 0.000 2.032 12 K HA -0.224 4.094 4.320 -0.003 0.000 0.209 12 K C 2.004 178.681 176.600 0.128 0.000 1.048 12 K CA 2.048 58.305 56.287 -0.050 0.000 0.927 12 K CB -0.305 32.084 32.500 -0.185 0.000 0.712 12 K HN 0.575 nan 8.250 nan 0.000 0.441 13 W N 1.141 122.429 121.300 -0.021 0.000 2.476 13 W HA 0.041 4.701 4.660 -0.001 0.000 0.281 13 W C 2.083 178.581 176.519 -0.035 0.000 1.230 13 W CA 0.086 57.408 57.345 -0.038 0.000 1.287 13 W CB -0.951 28.482 29.460 -0.046 0.000 1.108 13 W HN 0.046 nan 8.180 nan 0.000 0.567 14 L N 0.129 121.474 121.223 0.204 0.000 2.042 14 L HA -0.265 4.073 4.340 -0.003 0.000 0.210 14 L C 2.489 179.443 176.870 0.138 0.000 1.076 14 L CA 1.515 56.442 54.840 0.145 0.000 0.749 14 L CB -0.731 41.392 42.059 0.106 0.000 0.893 14 L HN 0.024 nan 8.230 nan 0.000 0.432 15 Q N -0.463 119.403 119.800 0.110 0.000 2.079 15 Q HA -0.206 4.132 4.340 -0.003 0.000 0.200 15 Q C 1.817 177.900 176.000 0.139 0.000 0.974 15 Q CA 1.450 57.314 55.803 0.103 0.000 0.840 15 Q CB -0.051 28.718 28.738 0.051 0.000 0.898 15 Q HN 0.469 nan 8.270 nan 0.000 0.430 16 D N 0.588 121.060 120.400 0.120 0.000 2.092 16 D HA -0.177 4.461 4.640 -0.003 0.000 0.193 16 D C 1.807 178.134 176.300 0.044 0.000 0.994 16 D CA 1.565 55.611 54.000 0.076 0.000 0.828 16 D CB -0.289 40.539 40.800 0.047 0.000 0.963 16 D HN 0.267 nan 8.370 nan 0.000 0.450 17 A N 0.134 122.958 122.820 0.006 0.000 1.902 17 A HA -0.232 4.086 4.320 -0.003 0.000 0.217 17 A C 2.226 179.859 177.584 0.082 0.000 1.181 17 A CA 1.481 53.483 52.037 -0.060 0.000 0.623 17 A CB -1.207 17.683 19.000 -0.183 0.000 0.818 17 A HN 0.361 nan 8.150 nan 0.000 0.443 18 Y N 0.745 121.069 120.300 0.040 0.000 2.151 18 Y HA 0.003 4.552 4.550 -0.003 0.000 0.284 18 Y C 1.658 177.589 175.900 0.051 0.000 1.166 18 Y CA 0.515 58.650 58.100 0.057 0.000 1.163 18 Y CB -0.450 38.039 38.460 0.048 0.000 0.974 18 Y HN 0.422 nan 8.280 nan 0.000 0.511 22 K N 1.478 121.798 120.400 -0.133 0.000 2.116 22 K HA -0.007 4.311 4.320 -0.003 0.000 0.203 22 K C 1.929 178.475 176.600 -0.091 0.000 1.052 22 K CA 0.956 57.159 56.287 -0.140 0.000 0.952 22 K CB 0.333 32.744 32.500 -0.149 0.000 0.729 22 K HN 0.255 nan 8.250 nan 0.000 0.446 23 E N 1.070 121.238 120.200 -0.053 0.000 2.107 23 E HA -0.111 4.237 4.350 -0.003 0.000 0.191 23 E C 1.884 178.340 176.600 -0.241 0.000 0.982 23 E CA 0.850 57.187 56.400 -0.104 0.000 0.809 23 E CB 0.058 29.736 29.700 -0.036 0.000 0.756 23 E HN 0.182 nan 8.360 nan 0.000 0.459 24 A N 1.674 124.387 122.820 -0.178 0.000 1.877 24 A HA -0.249 4.069 4.320 -0.003 0.000 0.216 24 A C 2.112 179.586 177.584 -0.184 0.000 1.186 24 A CA 1.722 53.621 52.037 -0.231 0.000 0.620 24 A CB -0.699 18.372 19.000 0.117 0.000 0.822 24 A HN 0.500 nan 8.150 nan 0.000 0.443 25 E N -0.425 119.690 120.200 -0.143 0.000 2.118 25 E HA -0.109 4.239 4.350 -0.003 0.000 0.195 25 E C 0.567 177.093 176.600 -0.124 0.000 0.992 25 E CA 1.274 57.590 56.400 -0.140 0.000 0.804 25 E CB -0.129 29.492 29.700 -0.132 0.000 0.741 25 E HN 0.519 nan 8.360 nan 0.000 0.458 33 S N 0.275 115.965 115.700 -0.016 0.000 2.447 33 S HA -0.056 4.412 4.470 -0.003 0.000 0.233 33 S C 1.700 176.295 174.600 -0.009 0.000 1.006 33 S CA 1.390 59.581 58.200 -0.014 0.000 0.957 33 S CB -0.260 62.929 63.200 -0.018 0.000 0.773 33 S HN 0.552 nan 8.310 nan 0.000 0.507 34 R N 0.103 120.603 120.500 -0.000 0.000 2.300 34 R HA 0.291 4.629 4.340 -0.003 0.000 0.199 34 R C -0.110 176.200 176.300 0.017 0.000 0.920 34 R CA 0.132 56.236 56.100 0.007 0.000 1.046 34 R CB 0.144 30.454 30.300 0.017 0.000 0.984 34 R HN 0.329 nan 8.270 nan 0.000 0.493 35 I N 1.737 122.325 120.570 0.029 0.000 2.379 35 I HA 0.007 4.175 4.170 -0.003 0.000 0.290 35 I C 0.743 176.851 176.117 -0.015 0.000 1.063 35 I CA 0.375 61.717 61.300 0.070 0.000 1.351 35 I CB 1.189 39.264 38.000 0.125 0.000 1.410 35 I HN 0.159 nan 8.210 nan 0.000 0.505 36 E N 3.086 123.202 120.200 -0.140 0.000 2.434 36 E HA 0.066 4.414 4.350 -0.003 0.000 0.207 36 E C 0.506 176.913 176.600 -0.322 0.000 0.929 36 E CA 0.333 56.539 56.400 -0.324 0.000 1.001 36 E CB 0.484 29.797 29.700 -0.645 0.000 1.016 36 E HN 0.717 nan 8.360 nan 0.000 0.502 37 H N -1.192 117.786 119.070 -0.153 0.000 2.923 37 H HA 0.195 4.749 4.556 -0.003 0.000 0.268 37 H C -0.822 174.044 175.328 -0.770 0.000 1.148 37 H CA -0.171 55.588 56.048 -0.482 0.000 1.146 37 H CB 0.605 29.992 29.762 -0.625 0.000 1.607 37 H HN 0.027 nan 8.280 nan 0.000 0.566 38 Y N -0.644 119.751 120.300 0.159 0.000 2.592 38 Y HA 0.250 4.798 4.550 -0.003 0.000 0.354 38 Y C -2.237 173.735 175.900 0.121 0.000 1.063 38 Y CA -2.639 55.552 58.100 0.151 0.000 1.205 38 Y CB 0.958 39.521 38.460 0.171 0.000 1.106 38 Y HN 0.031 nan 8.280 nan 0.000 0.649 39 P HA -0.196 nan 4.420 nan 0.000 0.217 39 P C 1.374 178.762 177.300 0.147 0.000 1.148 39 P CA 1.497 64.674 63.100 0.127 0.000 0.828 39 P CB 0.628 32.384 31.700 0.093 0.000 0.783 40 E N -0.670 119.667 120.200 0.228 0.000 2.015 40 E HA -0.119 4.229 4.350 -0.003 0.000 0.191 40 E C 1.945 178.681 176.600 0.228 0.000 0.991 40 E CA 0.701 57.270 56.400 0.282 0.000 0.802 40 E CB -1.130 28.821 29.700 0.418 0.000 0.759 40 E HN 0.040 nan 8.360 nan 0.000 0.447 41 L N 0.889 122.338 121.223 0.376 0.000 1.965 41 L HA -0.365 3.973 4.340 -0.003 0.000 0.226 41 L C 2.542 179.371 176.870 -0.068 0.000 1.083 41 L CA 2.276 57.236 54.840 0.201 0.000 0.790 41 L CB -0.484 41.727 42.059 0.253 0.000 0.898 41 L HN 0.209 nan 8.230 nan 0.000 0.439 42 K N -0.355 120.070 120.400 0.043 0.000 2.044 42 K HA -0.294 4.024 4.320 -0.003 0.000 0.210 42 K C 2.306 178.862 176.600 -0.073 0.000 1.049 42 K CA 1.871 58.155 56.287 -0.005 0.000 0.927 42 K CB -0.302 32.224 32.500 0.043 0.000 0.713 42 K HN 0.215 nan 8.250 nan 0.000 0.443 43 R N 0.314 120.777 120.500 -0.062 0.000 2.103 43 R HA -0.177 4.161 4.340 -0.003 0.000 0.242 43 R C 2.375 178.554 176.300 -0.201 0.000 1.142 43 R CA 1.498 57.544 56.100 -0.090 0.000 0.960 43 R CB -0.161 30.116 30.300 -0.039 0.000 0.858 43 R HN 0.102 nan 8.270 nan 0.000 0.439 44 R N 1.023 121.287 120.500 -0.393 0.000 2.062 44 R HA -0.030 4.308 4.340 -0.003 0.000 0.231 44 R C 2.208 178.268 176.300 -0.400 0.000 1.136 44 R CA 1.218 56.929 56.100 -0.648 0.000 0.948 44 R CB -0.849 28.507 30.300 -1.573 0.000 0.845 44 R HN 0.239 nan 8.270 nan 0.000 0.430 45 I N 1.198 121.585 120.570 -0.305 0.000 2.208 45 I HA -0.240 3.928 4.170 -0.003 0.000 0.245 45 I C 2.018 178.084 176.117 -0.086 0.000 1.097 45 I CA 1.362 62.575 61.300 -0.144 0.000 1.363 45 I CB -1.057 36.883 38.000 -0.099 0.000 1.051 45 I HN 0.273 nan 8.210 nan 0.000 0.413 46 E N 0.416 120.558 120.200 -0.096 0.000 2.058 46 E HA -0.300 4.048 4.350 -0.003 0.000 0.194 46 E C 2.190 178.754 176.600 -0.060 0.000 0.997 46 E CA 1.496 57.855 56.400 -0.069 0.000 0.801 46 E CB -0.218 29.446 29.700 -0.061 0.000 0.746 46 E HN 0.511 nan 8.360 nan 0.000 0.450 47 Q N -0.141 119.614 119.800 -0.076 0.000 2.170 47 Q HA -0.241 4.097 4.340 -0.003 0.000 0.203 47 Q C 1.853 177.857 176.000 0.006 0.000 0.976 47 Q CA 1.446 57.217 55.803 -0.053 0.000 0.858 47 Q CB -0.024 28.659 28.738 -0.093 0.000 0.907 47 Q HN 0.299 nan 8.270 nan 0.000 0.433 48 H N -0.763 118.228 119.070 -0.131 0.000 2.512 48 H HA 0.069 4.623 4.556 -0.003 0.000 0.279 48 H C 1.713 176.994 175.328 -0.078 0.000 0.999 48 H CA 0.850 56.835 56.048 -0.105 0.000 1.283 48 H CB 0.209 29.901 29.762 -0.116 0.000 1.421 48 H HN 0.075 nan 8.280 nan 0.000 0.554 49 V N 0.597 120.461 119.914 -0.084 0.000 2.490 49 V HA -0.175 3.943 4.120 -0.003 0.000 0.250 49 V C 2.135 178.159 176.094 -0.116 0.000 1.061 49 V CA 1.898 64.122 62.300 -0.126 0.000 1.064 49 V CB -0.124 31.648 31.823 -0.086 0.000 0.670 49 V HN 0.464 nan 8.190 nan 0.000 0.461 50 E N -0.180 119.974 120.200 -0.077 0.000 2.076 50 E HA -0.163 4.185 4.350 -0.003 0.000 0.190 50 E C 2.192 178.756 176.600 -0.060 0.000 0.979 50 E CA 0.805 57.170 56.400 -0.059 0.000 0.807 50 E CB -0.083 29.595 29.700 -0.037 0.000 0.761 50 E HN 0.674 nan 8.360 nan 0.000 0.454 51 E N 0.408 120.581 120.200 -0.044 0.000 2.058 51 E HA -0.155 4.193 4.350 -0.003 0.000 0.194 51 E C 2.096 178.633 176.600 -0.105 0.000 0.997 51 E CA 1.792 58.178 56.400 -0.023 0.000 0.801 51 E CB -0.071 29.707 29.700 0.130 0.000 0.746 51 E HN 0.099 nan 8.360 nan 0.000 0.450 52 T N 0.754 115.161 114.554 -0.244 0.000 2.652 52 T HA -0.217 4.131 4.350 -0.003 0.000 0.267 52 T C 1.769 176.385 174.700 -0.140 0.000 1.039 52 T CA 1.528 63.483 62.100 -0.242 0.000 1.153 52 T CB -0.260 68.422 68.868 -0.310 0.000 0.863 52 T HN 0.213 nan 8.240 nan 0.000 0.428 53 Q N 0.665 120.391 119.800 -0.123 0.000 2.173 53 Q HA -0.203 4.135 4.340 -0.003 0.000 0.208 53 Q C 2.464 178.429 176.000 -0.059 0.000 0.989 53 Q CA 1.540 57.290 55.803 -0.089 0.000 0.872 53 Q CB -0.199 28.498 28.738 -0.069 0.000 0.909 53 Q HN 0.607 nan 8.270 nan 0.000 0.420 54 Q N -0.077 119.693 119.800 -0.050 0.000 2.311 54 Q HA -0.122 4.216 4.340 -0.003 0.000 0.203 54 Q C 1.911 177.899 176.000 -0.021 0.000 0.954 54 Q CA 0.632 56.419 55.803 -0.026 0.000 0.885 54 Q CB 0.118 28.843 28.738 -0.022 0.000 0.963 54 Q HN 0.485 nan 8.270 nan 0.000 0.471 55 Q N 0.408 120.185 119.800 -0.040 0.000 1.942 55 Q HA -0.158 4.180 4.340 -0.003 0.000 0.203 55 Q C 2.387 178.401 176.000 0.023 0.000 0.987 55 Q CA 2.004 57.791 55.803 -0.027 0.000 0.844 55 Q CB -0.104 28.607 28.738 -0.045 0.000 0.911 55 Q HN 0.377 nan 8.270 nan 0.000 0.423 56 S N 0.667 116.363 115.700 -0.008 0.000 2.383 56 S HA -0.188 4.280 4.470 -0.003 0.000 0.229 56 S C 2.142 176.825 174.600 0.140 0.000 1.030 56 S CA 1.088 59.286 58.200 -0.002 0.000 1.002 56 S CB -0.529 62.456 63.200 -0.357 0.000 0.829 56 S HN 0.417 nan 8.310 nan 0.000 0.467 57 A N 1.778 124.646 122.820 0.079 0.000 2.024 57 A HA 0.185 4.503 4.320 -0.003 0.000 0.220 57 A C 2.326 179.971 177.584 0.101 0.000 1.164 57 A CA 1.579 53.683 52.037 0.111 0.000 0.643 57 A CB -1.596 17.437 19.000 0.054 0.000 0.806 57 A HN 0.669 nan 8.150 nan 0.000 0.451 58 G N -0.798 108.050 108.800 0.079 0.000 2.396 58 G HA2 -0.008 3.950 3.960 -0.003 0.000 0.214 58 G HA3 -0.008 3.950 3.960 -0.003 0.000 0.214 58 G C 1.462 176.426 174.900 0.106 0.000 1.166 58 G CA 1.010 46.152 45.100 0.069 0.000 0.793 58 G HN 0.293 nan 8.290 nan 0.000 0.533 59 V N 0.989 120.998 119.914 0.159 0.000 2.343 59 V HA -0.269 3.849 4.120 -0.003 0.000 0.247 59 V C 2.781 178.985 176.094 0.183 0.000 1.051 59 V CA 2.378 64.803 62.300 0.209 0.000 1.036 59 V CB -0.509 31.497 31.823 0.305 0.000 0.654 59 V HN 0.591 nan 8.190 nan 0.000 0.451 60 Q N 0.076 120.008 119.800 0.220 0.000 2.119 60 Q HA -0.186 4.152 4.340 -0.003 0.000 0.201 60 Q C 2.389 178.413 176.000 0.040 0.000 0.972 60 Q CA 1.438 57.295 55.803 0.091 0.000 0.847 60 Q CB -0.141 28.680 28.738 0.139 0.000 0.903 60 Q HN 0.531 nan 8.270 nan 0.000 0.433 61 R N -0.373 120.163 120.500 0.061 0.000 2.127 61 R HA -0.136 4.202 4.340 -0.003 0.000 0.238 61 R C 2.289 178.607 176.300 0.030 0.000 1.134 61 R CA 1.414 57.536 56.100 0.037 0.000 0.975 61 R CB -0.429 29.894 30.300 0.039 0.000 0.865 61 R HN 0.399 nan 8.270 nan 0.000 0.447 62 C N 0.291 119.619 119.300 0.046 0.000 2.464 62 C HA 0.056 4.514 4.460 -0.003 0.000 0.278 62 C C 2.546 177.549 174.990 0.022 0.000 1.375 62 C CA 0.221 59.264 59.018 0.041 0.000 1.761 62 C CB -0.680 27.101 27.740 0.068 0.000 1.944 62 C HN 0.416 nan 8.230 nan 0.000 0.509 63 L N 0.345 121.572 121.223 0.007 0.000 2.179 63 L HA -0.063 4.275 4.340 -0.003 0.000 0.208 63 L C 2.533 179.381 176.870 -0.035 0.000 1.096 63 L CA 1.305 56.129 54.840 -0.028 0.000 0.779 63 L CB -0.462 41.548 42.059 -0.080 0.000 0.922 63 L HN 0.389 nan 8.230 nan 0.000 0.443 64 E N -0.052 120.131 120.200 -0.029 0.000 2.106 64 E HA -0.246 4.102 4.350 -0.003 0.000 0.192 64 E C 2.031 178.623 176.600 -0.015 0.000 0.984 64 E CA 0.981 57.366 56.400 -0.025 0.000 0.806 64 E CB -0.090 29.599 29.700 -0.018 0.000 0.750 64 E HN 0.249 nan 8.360 nan 0.000 0.458 65 L N 0.641 121.861 121.223 -0.006 0.000 2.012 65 L HA -0.156 4.182 4.340 -0.003 0.000 0.210 65 L C 1.716 178.581 176.870 -0.008 0.000 1.073 65 L CA 1.785 56.623 54.840 -0.003 0.000 0.748 65 L CB -0.115 41.946 42.059 0.005 0.000 0.891 65 L HN 0.069 nan 8.230 nan 0.000 0.431 66 L N 0.050 121.267 121.223 -0.010 0.000 2.653 66 L HA 0.169 4.507 4.340 -0.003 0.000 0.231 66 L C 0.645 177.502 176.870 -0.022 0.000 1.153 66 L CA 0.126 54.956 54.840 -0.015 0.000 0.933 66 L CB -0.356 41.694 42.059 -0.015 0.000 1.175 66 L HN 0.377 nan 8.230 nan 0.000 0.473 67 N N -1.323 117.363 118.700 -0.023 0.000 2.965 67 N HA -0.140 4.598 4.740 -0.003 0.000 0.232 67 N C 0.746 176.235 175.510 -0.034 0.000 0.913 67 N CA 1.081 54.115 53.050 -0.027 0.000 0.981 67 N CB -1.305 37.167 38.487 -0.024 0.000 1.077 67 N HN 0.457 nan 8.380 nan 0.000 0.589 68 G N 0.698 109.476 108.800 -0.037 0.000 2.406 68 G HA2 0.408 4.366 3.960 -0.003 0.000 0.251 68 G HA3 0.408 4.366 3.960 -0.003 0.000 0.251 68 G C 0.584 175.448 174.900 -0.060 0.000 1.271 68 G CA 0.540 45.613 45.100 -0.044 0.000 0.859 68 G HN 0.355 nan 8.290 nan 0.000 0.540 69 S N 0.603 116.265 115.700 -0.063 0.000 2.624 69 S HA 0.458 4.926 4.470 -0.003 0.000 0.263 69 S C -0.153 174.366 174.600 -0.135 0.000 1.287 69 S CA -0.569 57.582 58.200 -0.082 0.000 0.990 69 S CB 1.188 64.352 63.200 -0.061 0.000 0.950 69 S HN 0.300 nan 8.310 nan 0.000 0.561 70 I N 2.110 122.572 120.570 -0.179 0.000 2.330 70 I HA 0.396 4.564 4.170 -0.003 0.000 0.286 70 I C -2.193 173.774 176.117 -0.251 0.000 1.025 70 I CA -2.196 58.896 61.300 -0.347 0.000 1.197 70 I CB 0.219 37.973 38.000 -0.410 0.000 1.358 70 I HN 0.483 nan 8.210 nan 0.000 0.467 71 P HA -0.060 nan 4.420 nan 0.000 0.267 71 P C -0.088 177.241 177.300 0.048 0.000 1.175 71 P CA 0.127 63.222 63.100 -0.009 0.000 0.763 71 P CB 0.161 31.930 31.700 0.115 0.000 0.795 72 T N 0.017 114.600 114.554 0.049 0.000 2.744 72 T HA 0.593 4.941 4.350 -0.003 0.000 0.291 72 T C 0.198 174.937 174.700 0.066 0.000 0.957 72 T CA -0.776 61.354 62.100 0.050 0.000 1.002 72 T CB 0.376 69.260 68.868 0.027 0.000 0.919 72 T HN 0.495 nan 8.240 nan 0.000 0.468 73 A N 4.445 127.308 122.820 0.071 0.000 2.561 73 A HA 0.318 4.636 4.320 -0.003 0.000 0.234 73 A C 0.495 178.102 177.584 0.039 0.000 1.055 73 A CA 0.085 52.158 52.037 0.061 0.000 0.756 73 A CB -0.097 18.933 19.000 0.050 0.000 0.986 73 A HN 0.935 nan 8.150 nan 0.000 0.505 74 K N 1.104 121.524 120.400 0.033 0.000 2.203 74 K HA 0.534 4.852 4.320 -0.003 0.000 0.251 74 K C 0.679 177.285 176.600 0.011 0.000 0.944 74 K CA -0.058 56.242 56.287 0.022 0.000 0.829 74 K CB 1.799 34.313 32.500 0.023 0.000 1.125 74 K HN 0.871 nan 8.250 nan 0.000 0.430 94 D N 0.376 120.854 120.400 0.131 0.000 2.350 94 D HA 0.015 4.654 4.640 -0.003 0.000 0.213 94 D C 1.945 178.185 176.300 -0.100 0.000 1.031 94 D CA 0.546 54.512 54.000 -0.056 0.000 0.861 94 D CB 0.367 41.135 40.800 -0.054 0.000 0.926 94 D HN 0.764 nan 8.370 nan 0.000 0.520 95 E N 0.454 120.655 120.200 0.002 0.000 2.267 95 E HA -0.140 4.208 4.350 -0.003 0.000 0.197 95 E C 1.777 178.363 176.600 -0.024 0.000 0.998 95 E CA 0.721 57.116 56.400 -0.007 0.000 0.830 95 E CB -0.360 29.352 29.700 0.020 0.000 0.751 95 E HN 0.178 nan 8.360 nan 0.000 0.491 96 V N 1.051 120.955 119.914 -0.016 0.000 2.446 96 V HA -0.152 3.966 4.120 -0.003 0.000 0.244 96 V C 2.590 178.611 176.094 -0.121 0.000 1.039 96 V CA 2.130 64.418 62.300 -0.020 0.000 1.045 96 V CB -0.287 31.600 31.823 0.108 0.000 0.681 96 V HN 0.503 nan 8.190 nan 0.000 0.459 97 T N -0.806 113.605 114.554 -0.238 0.000 2.746 97 T HA -0.173 4.175 4.350 -0.003 0.000 0.267 97 T C 1.837 176.438 174.700 -0.165 0.000 1.039 97 T CA 1.454 63.392 62.100 -0.269 0.000 1.142 97 T CB -0.172 68.419 68.868 -0.462 0.000 0.866 97 T HN 0.325 nan 8.240 nan 0.000 0.444 98 K N 0.524 120.839 120.400 -0.142 0.000 2.418 98 K HA 0.255 4.573 4.320 -0.003 0.000 0.195 98 K C 2.287 178.865 176.600 -0.037 0.000 1.035 98 K CA 0.761 57.001 56.287 -0.078 0.000 1.003 98 K CB -0.740 31.718 32.500 -0.070 0.000 0.793 98 K HN 0.483 nan 8.250 nan 0.000 0.494 99 G N 0.619 109.395 108.800 -0.039 0.000 2.408 99 G HA2 -0.125 3.833 3.960 -0.003 0.000 0.215 99 G HA3 -0.125 3.833 3.960 -0.003 0.000 0.215 99 G C 1.514 176.422 174.900 0.012 0.000 1.156 99 G CA 0.267 45.359 45.100 -0.013 0.000 0.793 99 G HN 0.107 nan 8.290 nan 0.000 0.535 100 V N 1.495 121.406 119.914 -0.006 0.000 2.626 100 V HA -0.019 4.099 4.120 -0.003 0.000 0.252 100 V C 2.945 179.083 176.094 0.072 0.000 1.067 100 V CA 1.750 64.069 62.300 0.031 0.000 1.081 100 V CB -0.602 31.209 31.823 -0.020 0.000 0.686 100 V HN 0.415 nan 8.190 nan 0.000 0.468 101 G N 0.141 108.965 108.800 0.041 0.000 2.395 101 G HA2 -0.107 3.851 3.960 -0.003 0.000 0.214 101 G HA3 -0.107 3.851 3.960 -0.003 0.000 0.214 101 G C 1.514 176.502 174.900 0.148 0.000 1.177 101 G CA 0.637 45.783 45.100 0.077 0.000 0.794 101 G HN 0.498 nan 8.290 nan 0.000 0.532 102 I N 0.993 121.625 120.570 0.103 0.000 2.315 102 I HA -0.112 4.056 4.170 -0.003 0.000 0.248 102 I C 2.937 179.154 176.117 0.167 0.000 1.117 102 I CA 0.716 62.087 61.300 0.118 0.000 1.404 102 I CB -0.249 37.787 38.000 0.061 0.000 1.071 102 I HN 0.049 nan 8.210 nan 0.000 0.419 103 S N 0.240 116.029 115.700 0.148 0.000 2.374 103 S HA -0.260 4.208 4.470 -0.003 0.000 0.227 103 S C 2.023 176.776 174.600 0.255 0.000 1.037 103 S CA 1.683 59.986 58.200 0.172 0.000 1.024 103 S CB -0.439 62.846 63.200 0.142 0.000 0.861 103 S HN 0.495 nan 8.310 nan 0.000 0.456 104 Y N 1.902 122.289 120.300 0.145 0.000 2.200 104 Y HA 0.002 4.550 4.550 -0.003 0.000 0.290 104 Y C 2.330 178.382 175.900 0.252 0.000 1.137 104 Y CA 0.961 59.173 58.100 0.188 0.000 1.163 104 Y CB -0.694 37.856 38.460 0.149 0.000 0.988 104 Y HN 0.207 nan 8.280 nan 0.000 0.518 105 A N -0.362 122.595 122.820 0.228 0.000 1.898 105 A HA -0.186 4.132 4.320 -0.003 0.000 0.216 105 A C 2.183 179.838 177.584 0.119 0.000 1.181 105 A CA 1.480 53.593 52.037 0.128 0.000 0.620 105 A CB -1.468 17.622 19.000 0.150 0.000 0.819 105 A HN 0.613 nan 8.150 nan 0.000 0.442 106 F N 0.745 120.715 119.950 0.032 0.000 2.186 106 F HA -0.120 4.405 4.527 -0.003 0.000 0.299 106 F C 2.231 178.029 175.800 -0.004 0.000 1.090 106 F CA 1.733 59.741 58.000 0.014 0.000 1.307 106 F CB 0.123 39.135 39.000 0.020 0.000 1.019 106 F HN 0.195 nan 8.300 nan 0.000 0.489 107 E N -0.835 119.435 120.200 0.116 0.000 2.338 107 E HA -0.205 4.143 4.350 -0.003 0.000 0.197 107 E C 1.680 178.124 176.600 -0.260 0.000 1.007 107 E CA 1.212 57.590 56.400 -0.036 0.000 0.849 107 E CB -0.436 29.236 29.700 -0.048 0.000 0.774 107 E HN 0.618 nan 8.360 nan 0.000 0.506 108 H N -0.528 118.414 119.070 -0.214 0.000 2.486 108 H HA 0.040 4.594 4.556 -0.003 0.000 0.287 108 H C 1.801 177.003 175.328 -0.209 0.000 1.010 108 H CA 0.278 56.190 56.048 -0.226 0.000 1.324 108 H CB 0.185 29.771 29.762 -0.293 0.000 1.446 108 H HN -0.007 nan 8.280 nan 0.000 0.537 109 L N 1.394 122.517 121.223 -0.167 0.000 2.013 109 L HA -0.197 4.141 4.340 -0.003 0.000 0.212 109 L C 1.786 178.455 176.870 -0.336 0.000 1.073 109 L CA 1.867 56.527 54.840 -0.300 0.000 0.753 109 L CB -0.470 41.278 42.059 -0.519 0.000 0.890 109 L HN 0.296 nan 8.230 nan 0.000 0.432 110 E N -0.526 119.459 120.200 -0.357 0.000 2.031 110 E HA -0.251 4.097 4.350 -0.003 0.000 0.193 110 E C 2.218 178.809 176.600 -0.015 0.000 0.994 110 E CA 1.719 58.007 56.400 -0.187 0.000 0.800 110 E CB -0.280 29.414 29.700 -0.010 0.000 0.752 110 E HN 0.540 nan 8.360 nan 0.000 0.447 111 I N 1.501 122.039 120.570 -0.053 0.000 2.053 111 I HA -0.385 3.783 4.170 -0.003 0.000 0.236 111 I C 2.650 178.747 176.117 -0.033 0.000 1.038 111 I CA 1.546 62.826 61.300 -0.033 0.000 1.304 111 I CB -0.547 37.375 38.000 -0.130 0.000 1.023 111 I HN 0.099 nan 8.210 nan 0.000 0.395 112 A N 0.177 122.949 122.820 -0.079 0.000 1.915 112 A HA -0.304 4.014 4.320 -0.003 0.000 0.220 112 A C 2.442 179.924 177.584 -0.170 0.000 1.198 112 A CA 2.863 54.836 52.037 -0.107 0.000 0.647 112 A CB -1.130 17.797 19.000 -0.123 0.000 0.825 112 A HN 0.511 nan 8.150 nan 0.000 0.456 113 S N -1.440 114.112 115.700 -0.248 0.000 2.356 113 S HA -0.160 4.308 4.470 -0.003 0.000 0.223 113 S C 1.846 176.255 174.600 -0.317 0.000 1.032 113 S CA 1.676 59.649 58.200 -0.378 0.000 1.005 113 S CB -0.594 62.303 63.200 -0.506 0.000 0.867 113 S HN 0.652 nan 8.310 nan 0.000 0.449 114 Y N 1.802 122.035 120.300 -0.111 0.000 2.314 114 Y HA 0.055 4.602 4.550 -0.004 0.000 0.293 114 Y C 2.512 178.386 175.900 -0.043 0.000 1.129 114 Y CA 0.518 58.584 58.100 -0.058 0.000 1.201 114 Y CB -0.328 38.103 38.460 -0.047 0.000 0.999 114 Y HN 0.109 nan 8.280 nan 0.000 0.541 115 R N -0.251 120.295 120.500 0.077 0.000 2.083 115 R HA -0.184 4.154 4.340 -0.003 0.000 0.237 115 R C 2.403 178.713 176.300 0.017 0.000 1.137 115 R CA 1.452 57.574 56.100 0.035 0.000 0.951 115 R CB -0.675 29.626 30.300 0.001 0.000 0.851 115 R HN 0.290 nan 8.270 nan 0.000 0.434 116 A N 0.614 123.399 122.820 -0.059 0.000 2.119 116 A HA -0.039 4.279 4.320 -0.003 0.000 0.217 116 A C 2.060 179.680 177.584 0.060 0.000 1.153 116 A CA 0.743 52.729 52.037 -0.084 0.000 0.692 116 A CB -0.254 18.543 19.000 -0.340 0.000 0.799 116 A HN 0.199 nan 8.150 nan 0.000 0.458 117 L N -0.685 120.582 121.223 0.074 0.000 2.072 117 L HA -0.105 4.233 4.340 -0.003 0.000 0.205 117 L C 2.386 179.365 176.870 0.181 0.000 1.079 117 L CA 0.805 55.765 54.840 0.200 0.000 0.752 117 L CB -0.190 41.975 42.059 0.178 0.000 0.906 117 L HN 0.240 nan 8.230 nan 0.000 0.436 118 V N -0.832 119.165 119.914 0.139 0.000 2.568 118 V HA -0.256 3.862 4.120 -0.003 0.000 0.253 118 V C 2.240 178.393 176.094 0.100 0.000 1.072 118 V CA 1.448 63.812 62.300 0.106 0.000 1.084 118 V CB -0.378 31.492 31.823 0.080 0.000 0.676 118 V HN 0.255 nan 8.190 nan 0.000 0.469 119 V N 0.026 120.012 119.914 0.120 0.000 2.446 119 V HA -0.035 4.083 4.120 -0.003 0.000 0.244 119 V C 2.594 178.772 176.094 0.141 0.000 1.039 119 V CA 1.529 63.901 62.300 0.120 0.000 1.045 119 V CB -0.804 31.093 31.823 0.122 0.000 0.681 119 V HN 0.524 nan 8.190 nan 0.000 0.459 120 A N -0.048 122.902 122.820 0.217 0.000 2.066 120 A HA 0.106 4.424 4.320 -0.003 0.000 0.218 120 A C 2.302 179.927 177.584 0.068 0.000 1.157 120 A CA 1.652 53.774 52.037 0.142 0.000 0.670 120 A CB -0.409 18.709 19.000 0.196 0.000 0.804 120 A HN 0.518 nan 8.150 nan 0.000 0.453 121 A N -0.107 122.769 122.820 0.093 0.000 1.878 121 A HA 0.004 4.322 4.320 -0.003 0.000 0.213 121 A C 2.206 179.815 177.584 0.043 0.000 1.192 121 A CA 1.078 53.152 52.037 0.061 0.000 0.619 121 A CB -0.379 18.666 19.000 0.075 0.000 0.837 121 A HN 0.475 nan 8.150 nan 0.000 0.446 122 R N -0.257 120.273 120.500 0.050 0.000 2.082 122 R HA -0.145 4.193 4.340 -0.003 0.000 0.234 122 R C 2.662 178.978 176.300 0.026 0.000 1.136 122 R CA 1.738 57.859 56.100 0.036 0.000 0.935 122 R CB -0.546 29.778 30.300 0.040 0.000 0.842 122 R HN 0.570 nan 8.270 nan 0.000 0.430 123 S N 0.375 116.092 115.700 0.028 0.000 2.402 123 S HA -0.182 4.286 4.470 -0.003 0.000 0.233 123 S C 1.856 176.456 174.600 -0.001 0.000 1.030 123 S CA 1.455 59.663 58.200 0.014 0.000 1.003 123 S CB -0.115 63.093 63.200 0.014 0.000 0.813 123 S HN 0.455 nan 8.310 nan 0.000 0.477 124 A N -0.261 122.557 122.820 -0.003 0.000 2.238 124 A HA 0.498 4.816 4.320 -0.003 0.000 0.208 124 A C 1.738 179.319 177.584 -0.005 0.000 1.177 124 A CA 0.849 52.877 52.037 -0.014 0.000 0.804 124 A CB -1.214 17.773 19.000 -0.022 0.000 0.823 124 A HN 1.502 nan 8.150 nan 0.000 0.482 125 G N -0.239 108.563 108.800 0.004 0.000 2.225 125 G HA2 -0.226 3.732 3.960 -0.003 0.000 0.267 125 G HA3 -0.226 3.732 3.960 -0.003 0.000 0.267 125 G C -0.168 174.736 174.900 0.007 0.000 1.024 125 G CA 0.385 45.488 45.100 0.006 0.000 0.784 125 G HN 0.491 nan 8.290 nan 0.000 0.507 126 E N 0.306 120.512 120.200 0.011 0.000 2.026 126 E HA 0.199 4.547 4.350 -0.003 0.000 0.253 126 E C 1.254 177.866 176.600 0.021 0.000 1.056 126 E CA -0.469 55.940 56.400 0.014 0.000 0.927 126 E CB 0.678 30.387 29.700 0.015 0.000 1.172 126 E HN 0.431 nan 8.360 nan 0.000 0.445 127 Q N 0.784 120.595 119.800 0.018 0.000 2.230 127 Q HA -0.109 4.229 4.340 -0.003 0.000 0.202 127 Q C 1.051 177.064 176.000 0.021 0.000 0.963 127 Q CA 1.006 56.821 55.803 0.020 0.000 0.866 127 Q CB 0.316 29.063 28.738 0.015 0.000 0.931 127 Q HN 0.413 nan 8.270 nan 0.000 0.452 128 E N 0.070 120.282 120.200 0.019 0.000 2.072 128 E HA -0.098 4.250 4.350 -0.003 0.000 0.191 128 E C 2.161 178.777 176.600 0.027 0.000 0.985 128 E CA 0.853 57.265 56.400 0.020 0.000 0.801 128 E CB -0.172 29.538 29.700 0.016 0.000 0.750 128 E HN 0.031 nan 8.360 nan 0.000 0.452 129 V N 1.289 121.223 119.914 0.033 0.000 2.332 129 V HA -0.312 3.806 4.120 -0.003 0.000 0.248 129 V C 2.271 178.399 176.094 0.057 0.000 1.055 129 V CA 1.897 64.225 62.300 0.047 0.000 1.038 129 V CB -0.940 30.913 31.823 0.050 0.000 0.651 129 V HN 0.364 nan 8.190 nan 0.000 0.450 130 A N -1.184 121.667 122.820 0.051 0.000 1.940 130 A HA -0.274 4.044 4.320 -0.003 0.000 0.219 130 A C 2.254 179.863 177.584 0.042 0.000 1.176 130 A CA 1.893 53.962 52.037 0.055 0.000 0.631 130 A CB -0.467 18.561 19.000 0.046 0.000 0.814 130 A HN 0.514 nan 8.150 nan 0.000 0.446 131 Q N -0.323 119.494 119.800 0.029 0.000 2.049 131 Q HA -0.115 4.223 4.340 -0.003 0.000 0.198 131 Q C 2.151 178.156 176.000 0.008 0.000 0.971 131 Q CA 1.198 57.010 55.803 0.016 0.000 0.833 131 Q CB -0.305 28.440 28.738 0.012 0.000 0.896 131 Q HN 0.640 nan 8.270 nan 0.000 0.434 132 I N 0.550 121.130 120.570 0.016 0.000 2.091 132 I HA -0.394 3.774 4.170 -0.003 0.000 0.240 132 I C 2.542 178.650 176.117 -0.015 0.000 1.046 132 I CA 1.349 62.653 61.300 0.007 0.000 1.306 132 I CB -1.674 36.347 38.000 0.034 0.000 1.018 132 I HN 0.252 nan 8.210 nan 0.000 0.404 133 C N 0.354 119.671 119.300 0.029 0.000 2.435 133 C HA -0.110 4.348 4.460 -0.003 0.000 0.279 133 C C 2.644 177.619 174.990 -0.024 0.000 1.321 133 C CA 0.427 59.472 59.018 0.045 0.000 1.752 133 C CB -1.136 26.709 27.740 0.174 0.000 1.959 133 C HN 0.518 nan 8.230 nan 0.000 0.500 134 E N 0.694 120.889 120.200 -0.007 0.000 2.208 134 E HA -0.140 4.208 4.350 -0.003 0.000 0.193 134 E C 1.455 178.021 176.600 -0.057 0.000 0.988 134 E CA 0.842 57.231 56.400 -0.018 0.000 0.828 134 E CB -0.075 29.625 29.700 0.001 0.000 0.763 134 E HN 0.618 nan 8.360 nan 0.000 0.478 135 D N 0.504 120.863 120.400 -0.069 0.000 2.137 135 D HA -0.042 4.596 4.640 -0.003 0.000 0.202 135 D C 1.990 178.211 176.300 -0.131 0.000 0.970 135 D CA 0.636 54.590 54.000 -0.076 0.000 0.837 135 D CB 0.012 40.781 40.800 -0.052 0.000 0.981 135 D HN 0.157 nan 8.370 nan 0.000 0.475 136 I N 0.967 121.404 120.570 -0.222 0.000 2.208 136 I HA -0.253 3.915 4.170 -0.003 0.000 0.245 136 I C 2.403 178.286 176.117 -0.389 0.000 1.097 136 I CA 0.523 61.594 61.300 -0.381 0.000 1.363 136 I CB -0.140 37.418 38.000 -0.737 0.000 1.051 136 I HN 0.016 nan 8.210 nan 0.000 0.413 137 L N 0.465 121.487 121.223 -0.334 0.000 2.012 137 L HA -0.264 4.074 4.340 -0.003 0.000 0.210 137 L C 2.462 179.268 176.870 -0.106 0.000 1.073 137 L CA 1.952 56.692 54.840 -0.166 0.000 0.748 137 L CB -0.927 41.101 42.059 -0.052 0.000 0.891 137 L HN 0.230 nan 8.230 nan 0.000 0.431 138 Q N -0.450 119.298 119.800 -0.088 0.000 2.170 138 Q HA -0.224 4.114 4.340 -0.003 0.000 0.203 138 Q C 2.175 178.137 176.000 -0.064 0.000 0.976 138 Q CA 1.921 57.689 55.803 -0.059 0.000 0.858 138 Q CB -0.061 28.651 28.738 -0.042 0.000 0.907 138 Q HN 0.744 nan 8.270 nan 0.000 0.433 139 Q N -0.291 119.463 119.800 -0.077 0.000 2.123 139 Q HA -0.137 4.201 4.340 -0.003 0.000 0.199 139 Q C 1.762 177.703 176.000 -0.098 0.000 0.966 139 Q CA 0.837 56.598 55.803 -0.070 0.000 0.845 139 Q CB 0.116 28.839 28.738 -0.025 0.000 0.907 139 Q HN 0.260 nan 8.270 nan 0.000 0.439 140 E N 0.983 121.135 120.200 -0.079 0.000 2.072 140 E HA -0.106 4.242 4.350 -0.003 0.000 0.191 140 E C 2.016 178.536 176.600 -0.134 0.000 0.985 140 E CA 0.776 57.131 56.400 -0.075 0.000 0.801 140 E CB -0.198 29.477 29.700 -0.041 0.000 0.750 140 E HN 0.392 nan 8.360 nan 0.000 0.452 141 I N 0.964 121.463 120.570 -0.118 0.000 2.142 141 I HA -0.219 3.949 4.170 -0.003 0.000 0.240 141 I C 1.473 177.561 176.117 -0.048 0.000 1.078 141 I CA 0.657 61.895 61.300 -0.104 0.000 1.343 141 I CB -0.116 37.847 38.000 -0.061 0.000 1.046 141 I HN 0.044 nan 8.210 nan 0.000 0.405 145 E N -0.728 119.595 120.200 0.206 0.000 2.110 145 E HA -0.235 4.113 4.350 -0.003 0.000 0.193 145 E C 1.570 178.315 176.600 0.241 0.000 0.988 145 E CA 1.591 58.119 56.400 0.212 0.000 0.804 145 E CB -0.150 29.632 29.700 0.137 0.000 0.745 145 E HN 0.739 nan 8.360 nan 0.000 0.458 146 W N 1.158 122.514 121.300 0.093 0.000 2.358 146 W HA -0.174 4.484 4.660 -0.003 0.000 0.303 146 W C 1.810 178.428 176.519 0.165 0.000 1.208 146 W CA 1.256 58.667 57.345 0.109 0.000 1.274 146 W CB -0.063 29.377 29.460 -0.033 0.000 1.138 146 W HN -0.009 nan 8.180 nan 0.000 0.515 147 L N -0.509 121.015 121.223 0.501 0.000 2.072 147 L HA -0.138 4.200 4.340 -0.003 0.000 0.205 147 L C 2.221 179.170 176.870 0.131 0.000 1.079 147 L CA 0.811 55.884 54.840 0.387 0.000 0.752 147 L CB -0.831 41.455 42.059 0.379 0.000 0.906 147 L HN -0.062 nan 8.230 nan 0.000 0.436 148 I N -0.415 120.209 120.570 0.089 0.000 3.111 148 I HA -0.135 4.033 4.170 -0.003 0.000 0.272 148 I C 2.169 178.221 176.117 -0.109 0.000 1.268 148 I CA 1.150 62.365 61.300 -0.142 0.000 1.467 148 I CB -0.155 37.692 38.000 -0.255 0.000 1.087 148 I HN 0.212 nan 8.210 nan 0.000 0.467 149 E N -0.900 119.254 120.200 -0.076 0.000 2.057 149 E HA -0.123 4.225 4.350 -0.003 0.000 0.190 149 E C 1.619 178.046 176.600 -0.287 0.000 0.969 149 E CA 0.817 57.108 56.400 -0.182 0.000 0.812 149 E CB -0.186 29.385 29.700 -0.215 0.000 0.777 149 E HN 0.538 nan 8.360 nan 0.000 0.455 150 H N 0.850 119.690 119.070 -0.383 0.000 2.559 150 H HA -0.009 4.545 4.556 -0.003 0.000 0.273 150 H C 1.882 177.079 175.328 -0.218 0.000 1.000 150 H CA 0.634 56.444 56.048 -0.396 0.000 1.195 150 H CB 0.047 29.345 29.762 -0.773 0.000 1.368 150 H HN 0.139 nan 8.280 nan 0.000 0.592 151 Q N 0.925 120.677 119.800 -0.079 0.000 2.002 151 Q HA -0.235 4.103 4.340 -0.003 0.000 0.204 151 Q C 1.979 177.932 176.000 -0.077 0.000 0.988 151 Q CA 1.683 57.438 55.803 -0.080 0.000 0.843 151 Q CB 0.017 28.680 28.738 -0.124 0.000 0.908 151 Q HN 0.609 nan 8.270 nan 0.000 0.420 152 E N -0.542 119.606 120.200 -0.087 0.000 2.097 152 E HA -0.236 4.112 4.350 -0.003 0.000 0.196 152 E C 1.784 178.369 176.600 -0.025 0.000 1.000 152 E CA 1.131 57.495 56.400 -0.061 0.000 0.804 152 E CB -0.099 29.558 29.700 -0.071 0.000 0.740 152 E HN 0.453 nan 8.360 nan 0.000 0.454 153 A N 0.739 123.544 122.820 -0.025 0.000 1.898 153 A HA -0.153 4.165 4.320 -0.003 0.000 0.216 153 A C 2.117 179.760 177.584 0.099 0.000 1.181 153 A CA 1.168 53.224 52.037 0.031 0.000 0.620 153 A CB -0.523 18.493 19.000 0.026 0.000 0.819 153 A HN 0.286 nan 8.150 nan 0.000 0.442 154 I N -0.459 120.141 120.570 0.050 0.000 2.226 154 I HA -0.217 3.951 4.170 -0.003 0.000 0.245 154 I C 2.332 178.499 176.117 0.084 0.000 1.100 154 I CA 1.072 62.367 61.300 -0.008 0.000 1.374 154 I CB -0.352 37.472 38.000 -0.293 0.000 1.057 154 I HN 0.152 nan 8.210 nan 0.000 0.413 155 V N 0.377 120.313 119.914 0.037 0.000 2.261 155 V HA -0.239 3.879 4.120 -0.003 0.000 0.246 155 V C 2.445 178.644 176.094 0.174 0.000 1.047 155 V CA 1.625 63.967 62.300 0.070 0.000 1.015 155 V CB -0.425 31.400 31.823 0.003 0.000 0.642 155 V HN 0.216 nan 8.190 nan 0.000 0.446 156 V N 0.333 120.320 119.914 0.121 0.000 2.255 156 V HA -0.288 3.830 4.120 -0.003 0.000 0.247 156 V C 2.749 178.928 176.094 0.141 0.000 1.051 156 V CA 2.198 64.565 62.300 0.111 0.000 1.018 156 V CB -1.239 30.622 31.823 0.064 0.000 0.641 156 V HN 0.565 nan 8.190 nan 0.000 0.445 157 A N -0.587 122.337 122.820 0.175 0.000 1.948 157 A HA -0.287 4.031 4.320 -0.003 0.000 0.220 157 A C 2.121 179.813 177.584 0.180 0.000 1.177 157 A CA 2.271 54.408 52.037 0.165 0.000 0.636 157 A CB -0.790 18.352 19.000 0.237 0.000 0.815 157 A HN 0.584 nan 8.150 nan 0.000 0.449 158 F N 0.534 120.582 119.950 0.164 0.000 2.102 158 F HA -0.159 4.366 4.527 -0.003 0.000 0.298 158 F C 1.901 177.745 175.800 0.073 0.000 1.105 158 F CA 1.870 59.960 58.000 0.149 0.000 1.239 158 F CB -0.259 38.831 39.000 0.149 0.000 0.991 158 F HN 0.161 nan 8.300 nan 0.000 0.474 159 L N 0.225 121.569 121.223 0.201 0.000 1.976 159 L HA -0.222 4.116 4.340 -0.003 0.000 0.209 159 L C 2.450 179.286 176.870 -0.056 0.000 1.071 159 L CA 1.965 56.853 54.840 0.080 0.000 0.746 159 L CB -0.973 41.174 42.059 0.146 0.000 0.890 159 L HN 0.154 nan 8.230 nan 0.000 0.432 160 E N -0.294 119.892 120.200 -0.024 0.000 2.118 160 E HA -0.272 4.076 4.350 -0.003 0.000 0.195 160 E C 2.283 178.824 176.600 -0.099 0.000 0.992 160 E CA 1.119 57.491 56.400 -0.047 0.000 0.804 160 E CB -0.125 29.561 29.700 -0.023 0.000 0.741 160 E HN 0.316 nan 8.360 nan 0.000 0.458 161 R N 1.111 121.523 120.500 -0.147 0.000 2.066 161 R HA -0.180 4.158 4.340 -0.003 0.000 0.232 161 R C 2.345 178.503 176.300 -0.237 0.000 1.131 161 R CA 1.695 57.673 56.100 -0.204 0.000 0.955 161 R CB -0.025 30.122 30.300 -0.255 0.000 0.851 161 R HN 0.155 nan 8.270 nan 0.000 0.432 162 E N 0.776 120.767 120.200 -0.349 0.000 2.051 162 E HA -0.262 4.086 4.350 -0.003 0.000 0.192 162 E C 1.136 177.634 176.600 -0.169 0.000 0.991 162 E CA 1.756 57.955 56.400 -0.336 0.000 0.799 162 E CB -0.002 29.395 29.700 -0.506 0.000 0.748 162 E HN 0.597 nan 8.360 nan 0.000 0.449 163 Q N 0.399 120.123 119.800 -0.127 0.000 2.212 163 Q HA 0.205 4.543 4.340 -0.003 0.000 0.213 163 Q C 0.275 176.238 176.000 -0.062 0.000 0.874 163 Q CA -0.545 55.215 55.803 -0.071 0.000 0.965 163 Q CB 0.145 28.856 28.738 -0.044 0.000 1.074 163 Q HN 0.154 nan 8.270 nan 0.000 0.473 164 L N 0.000 121.176 121.223 -0.078 0.000 2.949 164 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 164 L CA 0.000 54.800 54.840 -0.066 0.000 0.813 164 L CB 0.000 42.011 42.059 -0.081 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502