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 2nup_1_C DATA FIRST_RESID 1 DATA SEQUENCE MVLLTMIARV ADGLPLAASM QEDXXXXXDL QQYQSQAKQL FRKLNEQSPT DATA SEQUENCE RCTLEAGAMT FHYIIEQGVC YLVLCEAAFP KKLAFAYLED LHSEFDEQHG DATA SEQUENCE KKVPTVSRPY SFIEFDTFIQ KTKKLYIDSR ARXXXXXXXX XXXXXXXIMV DATA SEQUENCE ANIEEVL 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 0.000 176.061 176.300 -0.399 0.000 1.140 1 M CA 0.000 55.219 55.300 -0.135 0.000 0.988 1 M CB 0.000 32.647 32.600 0.079 0.000 1.302 2 V N 2.470 122.180 119.914 -0.341 0.000 3.553 2 V HA 0.579 4.699 4.120 0.000 0.000 0.287 2 V C 0.455 176.320 176.094 -0.382 0.000 1.111 2 V CA -0.790 61.319 62.300 -0.319 0.000 0.950 2 V CB 1.510 33.207 31.823 -0.211 0.000 1.243 2 V HN 0.370 nan 8.190 nan 0.000 0.443 3 L N 0.329 121.388 121.223 -0.274 0.000 2.365 3 L HA 0.905 5.245 4.340 0.000 0.000 0.267 3 L C -0.825 175.951 176.870 -0.156 0.000 1.033 3 L CA -0.851 53.852 54.840 -0.228 0.000 0.802 3 L CB 1.112 43.072 42.059 -0.166 0.000 1.267 3 L HN 0.442 nan 8.230 nan 0.000 0.457 4 L N 0.269 121.444 121.223 -0.080 0.000 5.028 4 L HA 0.208 4.548 4.340 0.000 0.000 0.238 4 L C -1.376 175.540 176.870 0.078 0.000 1.136 4 L CA 0.434 55.268 54.840 -0.010 0.000 1.270 4 L CB 0.240 42.262 42.059 -0.061 0.000 1.798 4 L HN 0.789 nan 8.230 nan 0.000 0.615 5 T N 5.658 120.295 114.554 0.139 0.000 2.807 5 T HA 0.836 5.186 4.350 0.000 0.000 0.279 5 T C -0.382 174.445 174.700 0.212 0.000 0.993 5 T CA -0.343 61.878 62.100 0.202 0.000 0.970 5 T CB 1.663 70.682 68.868 0.251 0.000 0.950 5 T HN 0.499 nan 8.240 nan 0.000 0.441 6 M N 3.642 123.383 119.600 0.235 0.000 2.324 6 M HA 0.518 4.998 4.480 0.000 0.000 0.288 6 M C -1.303 175.078 176.300 0.135 0.000 1.097 6 M CA -0.572 54.884 55.300 0.261 0.000 0.928 6 M CB 2.421 35.276 32.600 0.425 0.000 1.648 6 M HN 0.401 nan 8.290 nan 0.000 0.460 7 I N 2.476 122.982 120.570 -0.106 0.000 2.389 7 I HA 0.784 4.954 4.170 0.000 0.000 0.288 7 I C -0.386 175.356 176.117 -0.625 0.000 0.999 7 I CA -0.539 60.462 61.300 -0.498 0.000 1.129 7 I CB 1.703 39.246 38.000 -0.762 0.000 1.288 7 I HN 0.782 nan 8.210 nan 0.000 0.444 8 A N 6.020 128.326 122.820 -0.857 0.000 2.449 8 A HA 0.611 4.931 4.320 0.000 0.000 0.302 8 A C -0.534 176.635 177.584 -0.693 0.000 1.048 8 A CA -0.770 50.706 52.037 -0.934 0.000 0.708 8 A CB 1.535 19.494 19.000 -1.736 0.000 1.274 8 A HN 0.763 nan 8.150 nan 0.000 0.410 9 R N 1.967 122.187 120.500 -0.467 0.000 2.404 9 R HA 0.254 4.594 4.340 0.000 0.000 0.315 9 R C 0.736 176.867 176.300 -0.283 0.000 1.032 9 R CA -0.075 55.847 56.100 -0.297 0.000 0.992 9 R CB 0.289 30.481 30.300 -0.180 0.000 0.959 9 R HN 0.564 nan 8.270 nan 0.000 0.428 10 V N 4.943 124.721 119.914 -0.228 0.000 2.324 10 V HA -0.346 3.774 4.120 0.000 0.000 0.250 10 V C 2.353 178.381 176.094 -0.110 0.000 1.060 10 V CA 2.190 64.392 62.300 -0.163 0.000 1.042 10 V CB -0.988 30.765 31.823 -0.116 0.000 0.650 10 V HN 0.986 nan 8.190 nan 0.000 0.450 11 A N 1.766 124.531 122.820 -0.091 0.000 1.852 11 A HA -0.324 3.996 4.320 0.000 0.000 0.217 11 A C 1.952 179.498 177.584 -0.063 0.000 1.215 11 A CA 2.591 54.589 52.037 -0.064 0.000 0.641 11 A CB -0.875 18.093 19.000 -0.054 0.000 0.838 11 A HN 0.741 nan 8.150 nan 0.000 0.450 12 D N -3.197 117.156 120.400 -0.078 0.000 2.366 12 D HA 0.308 4.948 4.640 0.000 0.000 0.205 12 D C 1.167 177.415 176.300 -0.085 0.000 1.022 12 D CA 1.092 55.050 54.000 -0.070 0.000 0.868 12 D CB -0.502 40.258 40.800 -0.066 0.000 0.953 12 D HN 1.221 nan 8.370 nan 0.000 0.514 13 G N 0.648 109.363 108.800 -0.142 0.000 2.132 13 G HA2 -0.245 3.715 3.960 0.000 0.000 0.228 13 G HA3 -0.245 3.715 3.960 0.000 0.000 0.228 13 G C -0.155 174.588 174.900 -0.261 0.000 1.000 13 G CA 0.012 44.997 45.100 -0.192 0.000 0.693 13 G HN 0.438 nan 8.290 nan 0.000 0.515 14 L N 1.844 122.922 121.223 -0.242 0.000 2.562 14 L HA 0.485 4.825 4.340 0.000 0.000 0.271 14 L C -1.660 174.983 176.870 -0.377 0.000 1.167 14 L CA -1.602 53.090 54.840 -0.247 0.000 0.917 14 L CB 0.154 42.108 42.059 -0.174 0.000 1.187 14 L HN -0.034 nan 8.230 nan 0.000 0.482 15 P HA 0.048 nan 4.420 nan 0.000 0.264 15 P C 0.165 177.112 177.300 -0.588 0.000 1.193 15 P CA 0.283 62.970 63.100 -0.687 0.000 0.763 15 P CB 0.663 31.691 31.700 -1.120 0.000 0.810 16 L N 2.088 123.080 121.223 -0.385 0.000 2.433 16 L HA 0.463 4.803 4.340 0.000 0.000 0.200 16 L C 0.829 177.813 176.870 0.190 0.000 1.059 16 L CA 0.426 55.244 54.840 -0.037 0.000 0.835 16 L CB -0.020 41.970 42.059 -0.114 0.000 1.076 16 L HN 0.353 nan 8.230 nan 0.000 0.481 17 A N -0.515 122.383 122.820 0.130 0.000 2.589 17 A HA 0.818 5.138 4.320 0.000 0.000 0.296 17 A C -1.368 176.424 177.584 0.347 0.000 1.062 17 A CA 0.098 52.357 52.037 0.370 0.000 0.686 17 A CB 1.459 20.699 19.000 0.400 0.000 1.282 17 A HN 0.110 nan 8.150 nan 0.000 0.404 18 A N 0.149 123.198 122.820 0.382 0.000 2.524 18 A HA 1.009 5.329 4.320 0.000 0.000 0.289 18 A C -0.382 177.311 177.584 0.182 0.000 1.248 18 A CA -0.091 52.119 52.037 0.288 0.000 0.712 18 A CB 1.293 20.504 19.000 0.351 0.000 1.312 18 A HN 2.315 nan 8.150 nan 0.000 0.441 19 S N -0.697 115.086 115.700 0.138 0.000 2.582 19 S HA 0.650 5.120 4.470 0.000 0.000 0.287 19 S C -1.462 173.174 174.600 0.060 0.000 1.146 19 S CA -0.373 57.879 58.200 0.087 0.000 0.941 19 S CB 0.273 63.532 63.200 0.097 0.000 1.115 19 S HN 0.710 nan 8.310 nan 0.000 0.458 20 M N 3.349 122.966 119.600 0.028 0.000 2.413 20 M HA 0.487 4.967 4.480 0.000 0.000 0.287 20 M C -1.680 174.618 176.300 -0.004 0.000 1.186 20 M CA -0.409 54.899 55.300 0.013 0.000 0.927 20 M CB 2.728 35.342 32.600 0.023 0.000 1.715 20 M HN 0.616 nan 8.290 nan 0.000 0.478 21 Q N 1.434 121.224 119.800 -0.016 0.000 2.281 21 Q HA 0.321 4.661 4.340 0.000 0.000 0.263 21 Q C -0.580 175.404 176.000 -0.027 0.000 0.989 21 Q CA -0.497 55.294 55.803 -0.021 0.000 0.852 21 Q CB 2.911 31.633 28.738 -0.026 0.000 1.337 21 Q HN 0.712 nan 8.270 nan 0.000 0.418 22 E N 0.776 120.964 120.200 -0.020 0.000 2.175 22 E HA 0.017 4.367 4.350 0.000 0.000 0.195 22 E C -0.249 176.338 176.600 -0.022 0.000 0.934 22 E CA 0.479 56.867 56.400 -0.021 0.000 0.870 22 E CB 0.610 30.304 29.700 -0.010 0.000 0.838 22 E HN 0.537 nan 8.360 nan 0.000 0.474 30 L N 1.779 123.063 121.223 0.102 0.000 2.051 30 L HA -0.239 4.101 4.340 0.000 0.000 0.214 30 L C 2.531 179.478 176.870 0.128 0.000 1.076 30 L CA 2.188 57.094 54.840 0.110 0.000 0.758 30 L CB -0.486 41.611 42.059 0.064 0.000 0.890 30 L HN 0.547 nan 8.230 nan 0.000 0.433 31 Q N -0.062 119.792 119.800 0.089 0.000 2.028 31 Q HA -0.374 3.966 4.340 0.000 0.000 0.213 31 Q C 2.098 178.131 176.000 0.054 0.000 1.017 31 Q CA 2.885 58.726 55.803 0.063 0.000 0.875 31 Q CB -0.817 27.945 28.738 0.041 0.000 0.962 31 Q HN 0.792 nan 8.270 nan 0.000 0.413 32 Q N -0.728 119.092 119.800 0.033 0.000 1.948 32 Q HA -0.200 4.140 4.340 0.000 0.000 0.205 32 Q C 2.172 178.124 176.000 -0.080 0.000 0.992 32 Q CA 2.024 57.781 55.803 -0.077 0.000 0.849 32 Q CB -0.450 28.165 28.738 -0.205 0.000 0.918 32 Q HN 0.583 nan 8.270 nan 0.000 0.421 33 Y N 0.813 121.163 120.300 0.084 0.000 2.365 33 Y HA -0.249 4.301 4.550 0.000 0.000 0.287 33 Y C 2.443 178.445 175.900 0.169 0.000 1.162 33 Y CA 1.497 59.700 58.100 0.171 0.000 1.260 33 Y CB -0.168 38.358 38.460 0.111 0.000 0.976 33 Y HN 0.350 nan 8.280 nan 0.000 0.548 34 Q N -0.212 119.714 119.800 0.210 0.000 2.083 34 Q HA -0.179 4.161 4.340 0.000 0.000 0.198 34 Q C 2.565 178.611 176.000 0.078 0.000 0.969 34 Q CA 1.716 57.609 55.803 0.151 0.000 0.838 34 Q CB -0.090 28.722 28.738 0.124 0.000 0.900 34 Q HN 0.610 nan 8.270 nan 0.000 0.436 35 S N 0.401 116.124 115.700 0.038 0.000 2.353 35 S HA -0.251 4.219 4.470 0.000 0.000 0.222 35 S C 1.847 176.411 174.600 -0.061 0.000 1.035 35 S CA 1.296 59.491 58.200 -0.009 0.000 1.025 35 S CB -0.553 62.631 63.200 -0.026 0.000 0.902 35 S HN 0.373 nan 8.310 nan 0.000 0.440 36 Q N 1.608 121.362 119.800 -0.077 0.000 2.096 36 Q HA -0.162 4.178 4.340 0.000 0.000 0.208 36 Q C 2.705 178.520 176.000 -0.309 0.000 0.993 36 Q CA 1.690 57.386 55.803 -0.177 0.000 0.862 36 Q CB -0.786 27.860 28.738 -0.153 0.000 0.915 36 Q HN 0.780 nan 8.270 nan 0.000 0.416 37 A N 1.808 124.489 122.820 -0.232 0.000 1.892 37 A HA -0.256 4.064 4.320 0.000 0.000 0.218 37 A C 1.962 179.155 177.584 -0.651 0.000 1.188 37 A CA 1.936 53.714 52.037 -0.430 0.000 0.631 37 A CB -0.452 18.471 19.000 -0.128 0.000 0.822 37 A HN 0.264 nan 8.150 nan 0.000 0.447 38 K N -0.764 119.474 120.400 -0.270 0.000 2.288 38 K HA -0.090 4.230 4.320 0.000 0.000 0.201 38 K C 2.132 178.675 176.600 -0.094 0.000 1.048 38 K CA 0.994 57.237 56.287 -0.073 0.000 0.956 38 K CB -0.095 32.440 32.500 0.058 0.000 0.746 38 K HN 0.471 nan 8.250 nan 0.000 0.461 39 Q N 0.807 120.509 119.800 -0.163 0.000 2.046 39 Q HA -0.123 4.217 4.340 0.000 0.000 0.200 39 Q C 2.236 178.142 176.000 -0.158 0.000 0.975 39 Q CA 0.951 56.674 55.803 -0.133 0.000 0.836 39 Q CB -0.423 28.226 28.738 -0.147 0.000 0.896 39 Q HN 0.216 nan 8.270 nan 0.000 0.428 40 L N 0.372 121.424 121.223 -0.286 0.000 1.989 40 L HA -0.120 4.220 4.340 0.000 0.000 0.211 40 L C 2.198 178.972 176.870 -0.160 0.000 1.071 40 L CA 1.639 56.308 54.840 -0.284 0.000 0.749 40 L CB -1.079 40.706 42.059 -0.456 0.000 0.890 40 L HN 0.128 nan 8.230 nan 0.000 0.431 41 F N -0.286 119.567 119.950 -0.162 0.000 2.115 41 F HA -0.349 4.178 4.527 0.000 0.000 0.300 41 F C 2.804 178.525 175.800 -0.132 0.000 1.092 41 F CA 1.409 59.310 58.000 -0.165 0.000 1.245 41 F CB -0.357 38.556 39.000 -0.144 0.000 0.995 41 F HN 0.164 nan 8.300 nan 0.000 0.481 42 R N 0.991 121.547 120.500 0.093 0.000 2.070 42 R HA -0.170 4.170 4.340 0.000 0.000 0.233 42 R C 2.244 178.543 176.300 -0.003 0.000 1.137 42 R CA 1.475 57.590 56.100 0.025 0.000 0.945 42 R CB -0.081 30.222 30.300 0.004 0.000 0.845 42 R HN 0.016 nan 8.270 nan 0.000 0.430 43 K N 0.786 121.173 120.400 -0.021 0.000 2.097 43 K HA -0.071 4.249 4.320 0.000 0.000 0.206 43 K C 0.907 177.495 176.600 -0.020 0.000 1.049 43 K CA 0.596 56.868 56.287 -0.025 0.000 0.933 43 K CB -0.594 31.884 32.500 -0.037 0.000 0.717 43 K HN 0.274 nan 8.250 nan 0.000 0.442 44 L N 2.990 124.196 121.223 -0.028 0.000 2.578 44 L HA -0.147 4.193 4.340 0.000 0.000 0.279 44 L C 0.530 177.383 176.870 -0.027 0.000 1.227 44 L CA 0.126 54.943 54.840 -0.038 0.000 0.900 44 L CB -0.251 41.755 42.059 -0.088 0.000 1.144 44 L HN 0.366 nan 8.230 nan 0.000 0.496 45 N N 0.565 119.256 118.700 -0.014 0.000 3.387 45 N HA 0.173 4.913 4.740 0.000 0.000 0.322 45 N C 0.024 175.534 175.510 -0.001 0.000 1.588 45 N CA -0.875 52.168 53.050 -0.011 0.000 0.778 45 N CB 0.345 38.828 38.487 -0.006 0.000 1.883 45 N HN 0.400 nan 8.380 nan 0.000 0.628 46 E N -0.868 119.333 120.200 0.000 0.000 2.516 46 E HA -0.133 4.217 4.350 0.000 0.000 0.199 46 E C 0.392 177.002 176.600 0.017 0.000 1.069 46 E CA 0.953 57.357 56.400 0.007 0.000 0.876 46 E CB -0.165 29.537 29.700 0.003 0.000 0.843 46 E HN 0.697 nan 8.360 nan 0.000 0.530 47 Q N 0.461 120.273 119.800 0.019 0.000 2.281 47 Q HA 0.141 4.481 4.340 0.000 0.000 0.215 47 Q C 0.011 176.035 176.000 0.039 0.000 0.867 47 Q CA -0.171 55.647 55.803 0.025 0.000 0.940 47 Q CB 0.911 29.660 28.738 0.018 0.000 1.111 47 Q HN 0.028 nan 8.270 nan 0.000 0.513 48 S N 2.126 117.855 115.700 0.049 0.000 2.585 48 S HA 0.213 4.683 4.470 0.000 0.000 0.273 48 S C -2.329 172.341 174.600 0.118 0.000 1.339 48 S CA -0.900 57.349 58.200 0.083 0.000 1.028 48 S CB 0.431 63.679 63.200 0.081 0.000 0.906 48 S HN 0.065 nan 8.310 nan 0.000 0.528 49 P HA 0.113 nan 4.420 nan 0.000 0.267 49 P C 0.930 178.370 177.300 0.233 0.000 1.209 49 P CA -0.106 63.081 63.100 0.145 0.000 0.763 49 P CB 0.289 32.052 31.700 0.105 0.000 0.816 50 T N 1.042 115.696 114.554 0.165 0.000 2.929 50 T HA -0.058 4.292 4.350 0.000 0.000 0.271 50 T C 0.596 175.441 174.700 0.242 0.000 1.085 50 T CA 0.773 62.994 62.100 0.202 0.000 1.125 50 T CB -0.149 68.788 68.868 0.116 0.000 0.874 50 T HN 0.355 nan 8.240 nan 0.000 0.494 51 R N -0.233 120.328 120.500 0.102 0.000 2.531 51 R HA 0.600 4.940 4.340 0.000 0.000 0.293 51 R C -1.618 174.578 176.300 -0.174 0.000 1.124 51 R CA -0.592 55.506 56.100 -0.004 0.000 0.945 51 R CB 1.314 31.591 30.300 -0.038 0.000 1.195 51 R HN 0.289 nan 8.270 nan 0.000 0.433 52 C N 1.227 120.233 119.300 -0.490 0.000 3.080 52 C HA 0.771 5.231 4.460 0.000 0.000 0.307 52 C C -0.548 174.328 174.990 -0.191 0.000 1.311 52 C CA -0.090 58.695 59.018 -0.388 0.000 1.533 52 C CB 2.560 30.016 27.740 -0.474 0.000 1.970 52 C HN 0.837 nan 8.230 nan 0.000 0.467 53 T N 3.948 118.486 114.554 -0.026 0.000 2.881 53 T HA 0.604 4.954 4.350 0.000 0.000 0.290 53 T C -1.036 173.645 174.700 -0.032 0.000 1.000 53 T CA -0.207 61.894 62.100 0.002 0.000 0.978 53 T CB 1.007 69.962 68.868 0.145 0.000 0.997 53 T HN 0.604 nan 8.240 nan 0.000 0.443 54 L N 2.412 123.617 121.223 -0.031 0.000 2.342 54 L HA 0.619 4.959 4.340 0.000 0.000 0.271 54 L C 0.098 177.007 176.870 0.065 0.000 1.008 54 L CA -0.997 53.869 54.840 0.044 0.000 0.818 54 L CB 1.907 44.015 42.059 0.082 0.000 1.296 54 L HN 0.524 nan 8.230 nan 0.000 0.427 55 E N 1.789 122.033 120.200 0.073 0.000 2.129 55 E HA 0.524 4.874 4.350 0.000 0.000 0.268 55 E C -0.626 176.046 176.600 0.120 0.000 0.900 55 E CA -0.485 55.963 56.400 0.080 0.000 0.755 55 E CB 2.069 31.801 29.700 0.054 0.000 1.117 55 E HN 0.663 nan 8.360 nan 0.000 0.410 56 A N 3.504 126.425 122.820 0.168 0.000 3.214 56 A HA 0.616 4.936 4.320 0.000 0.000 0.304 56 A C 0.662 178.352 177.584 0.176 0.000 0.969 56 A CA 0.145 52.303 52.037 0.202 0.000 0.986 56 A CB -0.130 19.092 19.000 0.369 0.000 1.073 56 A HN 0.834 nan 8.150 nan 0.000 0.487 57 G N 0.711 109.577 108.800 0.110 0.000 2.509 57 G HA2 0.065 4.025 3.960 0.000 0.000 0.256 57 G HA3 0.065 4.025 3.960 0.000 0.000 0.256 57 G C 1.315 176.257 174.900 0.069 0.000 1.152 57 G CA 0.380 45.533 45.100 0.089 0.000 0.951 57 G HN 1.750 nan 8.290 nan 0.000 0.559 58 A N -0.342 122.515 122.820 0.063 0.000 2.248 58 A HA 0.450 4.770 4.320 0.000 0.000 0.210 58 A C 1.323 178.899 177.584 -0.013 0.000 1.174 58 A CA 2.006 54.058 52.037 0.025 0.000 0.750 58 A CB -0.368 18.642 19.000 0.017 0.000 0.780 58 A HN 0.576 nan 8.150 nan 0.000 0.478 59 M N -1.179 118.421 119.600 -0.001 0.000 2.705 59 M HA 0.501 4.981 4.480 0.000 0.000 0.311 59 M C -0.867 175.407 176.300 -0.044 0.000 1.214 59 M CA 0.056 55.297 55.300 -0.098 0.000 0.920 59 M CB 1.265 33.751 32.600 -0.190 0.000 1.687 59 M HN -0.055 nan 8.290 nan 0.000 0.481 60 T N 1.406 115.873 114.554 -0.146 0.000 3.483 60 T HA 0.495 4.845 4.350 0.000 0.000 0.329 60 T C -1.118 173.427 174.700 -0.259 0.000 1.014 60 T CA -0.455 61.577 62.100 -0.115 0.000 1.056 60 T CB 0.661 69.505 68.868 -0.040 0.000 1.090 60 T HN 0.267 nan 8.240 nan 0.000 0.460 61 F N 3.170 123.006 119.950 -0.190 0.000 2.384 61 F HA 0.472 4.999 4.527 0.000 0.000 0.338 61 F C 1.157 176.732 175.800 -0.375 0.000 1.103 61 F CA -0.255 57.654 58.000 -0.152 0.000 1.157 61 F CB 0.859 39.842 39.000 -0.029 0.000 1.167 61 F HN 0.450 nan 8.300 nan 0.000 0.529 62 H N 3.072 122.229 119.070 0.145 0.000 2.782 62 H HA 0.313 4.869 4.556 0.000 0.000 0.347 62 H C -1.302 174.046 175.328 0.034 0.000 1.038 62 H CA -0.635 55.356 56.048 -0.095 0.000 1.255 62 H CB 1.991 31.477 29.762 -0.459 0.000 1.623 62 H HN 0.666 nan 8.280 nan 0.000 0.525 63 Y N 2.277 122.688 120.300 0.184 0.000 2.655 63 Y HA 0.698 5.248 4.550 0.000 0.000 0.336 63 Y C -1.391 174.722 175.900 0.355 0.000 1.154 63 Y CA -1.471 56.768 58.100 0.232 0.000 1.055 63 Y CB 1.391 39.974 38.460 0.205 0.000 1.295 63 Y HN 0.575 nan 8.280 nan 0.000 0.465 64 I N 0.299 121.328 120.570 0.765 0.000 3.102 64 I HA 0.797 4.967 4.170 0.000 0.000 0.310 64 I C -1.987 174.429 176.117 0.498 0.000 1.246 64 I CA -1.329 60.319 61.300 0.579 0.000 0.979 64 I CB 2.843 41.066 38.000 0.371 0.000 1.267 64 I HN 0.690 nan 8.210 nan 0.000 0.451 65 I N 2.628 123.392 120.570 0.324 0.000 2.582 65 I HA 0.551 4.721 4.170 0.000 0.000 0.292 65 I C -1.115 175.048 176.117 0.078 0.000 1.066 65 I CA -0.442 60.967 61.300 0.182 0.000 1.053 65 I CB 2.153 40.226 38.000 0.122 0.000 1.241 65 I HN 0.562 nan 8.210 nan 0.000 0.421 66 E N 5.075 125.286 120.200 0.018 0.000 2.311 66 E HA 0.217 4.567 4.350 0.000 0.000 0.281 66 E C -1.142 175.444 176.600 -0.023 0.000 0.905 66 E CA -0.728 55.621 56.400 -0.085 0.000 0.778 66 E CB 2.032 31.422 29.700 -0.517 0.000 1.240 66 E HN 0.498 nan 8.360 nan 0.000 0.410 67 Q N 0.729 120.539 119.800 0.015 0.000 2.451 67 Q HA -0.234 4.106 4.340 0.000 0.000 0.305 67 Q C 0.690 176.696 176.000 0.010 0.000 1.345 67 Q CA 1.496 57.318 55.803 0.032 0.000 0.854 67 Q CB -1.759 27.021 28.738 0.070 0.000 1.162 67 Q HN 1.124 nan 8.270 nan 0.000 0.440 68 G N -2.319 106.475 108.800 -0.011 0.000 2.168 68 G HA2 -0.292 3.668 3.960 0.000 0.000 0.257 68 G HA3 -0.292 3.668 3.960 0.000 0.000 0.257 68 G C 0.043 174.885 174.900 -0.096 0.000 0.997 68 G CA 0.197 45.271 45.100 -0.042 0.000 0.708 68 G HN 0.660 nan 8.290 nan 0.000 0.520 69 V N 0.156 120.004 119.914 -0.111 0.000 2.448 69 V HA 0.567 4.687 4.120 0.000 0.000 0.295 69 V C 0.521 176.400 176.094 -0.358 0.000 1.025 69 V CA -0.607 61.528 62.300 -0.275 0.000 0.859 69 V CB 1.719 33.373 31.823 -0.281 0.000 0.988 69 V HN 0.548 nan 8.190 nan 0.000 0.431 70 C N 6.660 125.672 119.300 -0.481 0.000 2.295 70 C HA 0.669 5.129 4.460 0.000 0.000 0.331 70 C C -0.631 174.074 174.990 -0.476 0.000 1.280 70 C CA -0.591 58.229 59.018 -0.331 0.000 1.746 70 C CB -0.400 27.213 27.740 -0.211 0.000 2.328 70 C HN 0.762 nan 8.230 nan 0.000 0.521 71 Y N 6.307 126.609 120.300 0.003 0.000 2.417 71 Y HA 0.582 5.132 4.550 0.000 0.000 0.336 71 Y C 0.054 176.058 175.900 0.173 0.000 0.961 71 Y CA -0.629 57.491 58.100 0.033 0.000 1.215 71 Y CB 0.751 39.208 38.460 -0.005 0.000 1.120 71 Y HN 0.612 nan 8.280 nan 0.000 0.499 72 L N 4.485 125.883 121.223 0.291 0.000 2.334 72 L HA 0.888 5.228 4.340 0.000 0.000 0.276 72 L C -1.291 175.744 176.870 0.274 0.000 1.014 72 L CA -0.907 54.128 54.840 0.326 0.000 0.815 72 L CB 1.826 44.054 42.059 0.282 0.000 1.268 72 L HN 0.417 nan 8.230 nan 0.000 0.428 73 V N 5.576 125.649 119.914 0.265 0.000 2.971 73 V HA 0.660 4.780 4.120 0.000 0.000 0.309 73 V C -1.417 174.715 176.094 0.064 0.000 1.130 73 V CA -0.553 61.856 62.300 0.182 0.000 0.964 73 V CB 2.168 34.111 31.823 0.200 0.000 1.029 73 V HN 0.902 nan 8.190 nan 0.000 0.427 74 L N 6.299 127.450 121.223 -0.119 0.000 2.279 74 L HA 1.095 5.435 4.340 0.000 0.000 0.262 74 L C -0.646 176.031 176.870 -0.321 0.000 1.019 74 L CA 0.168 54.745 54.840 -0.437 0.000 0.823 74 L CB 1.917 43.581 42.059 -0.659 0.000 1.358 74 L HN 1.252 nan 8.230 nan 0.000 0.432 75 C N -0.912 118.170 119.300 -0.363 0.000 2.854 75 C HA 0.286 4.746 4.460 0.000 0.000 0.317 75 C C -0.947 173.921 174.990 -0.203 0.000 1.273 75 C CA -1.350 57.494 59.018 -0.289 0.000 1.203 75 C CB 0.214 27.770 27.740 -0.305 0.000 1.308 75 C HN 0.920 nan 8.230 nan 0.000 0.468 76 E N 0.842 120.953 120.200 -0.148 0.000 2.417 76 E HA 0.354 4.704 4.350 0.000 0.000 0.261 76 E C 1.370 177.991 176.600 0.035 0.000 1.000 76 E CA 0.525 56.883 56.400 -0.071 0.000 0.919 76 E CB 1.122 30.796 29.700 -0.043 0.000 0.955 76 E HN 0.931 nan 8.360 nan 0.000 0.455 77 A N 4.412 127.250 122.820 0.030 0.000 1.940 77 A HA -0.345 3.975 4.320 0.000 0.000 0.221 77 A C 2.265 179.920 177.584 0.117 0.000 1.190 77 A CA 2.373 54.461 52.037 0.086 0.000 0.647 77 A CB -0.814 18.220 19.000 0.057 0.000 0.821 77 A HN 0.791 nan 8.150 nan 0.000 0.457 78 A N -1.366 121.505 122.820 0.086 0.000 2.009 78 A HA -0.073 4.247 4.320 0.000 0.000 0.222 78 A C 1.031 178.676 177.584 0.103 0.000 1.175 78 A CA 1.152 53.236 52.037 0.078 0.000 0.651 78 A CB -0.768 18.268 19.000 0.061 0.000 0.815 78 A HN 0.653 nan 8.150 nan 0.000 0.459 79 F N 0.785 120.729 119.950 -0.009 0.000 2.607 79 F HA 0.285 4.812 4.527 0.000 0.000 0.374 79 F C -2.200 173.592 175.800 -0.015 0.000 1.104 79 F CA -2.279 55.707 58.000 -0.023 0.000 1.296 79 F CB 0.271 39.240 39.000 -0.051 0.000 1.085 79 F HN -0.042 nan 8.300 nan 0.000 0.584 80 P HA -0.049 nan 4.420 nan 0.000 0.260 80 P C -0.077 176.975 177.300 -0.412 0.000 1.207 80 P CA 0.089 62.869 63.100 -0.534 0.000 0.780 80 P CB 0.330 31.667 31.700 -0.604 0.000 0.789 81 K N 5.939 126.241 120.400 -0.164 0.000 2.209 81 K HA -0.183 4.137 4.320 0.000 0.000 0.204 81 K C 1.244 177.849 176.600 0.007 0.000 1.048 81 K CA 1.660 57.865 56.287 -0.136 0.000 0.940 81 K CB -0.540 32.067 32.500 0.179 0.000 0.729 81 K HN 0.506 nan 8.250 nan 0.000 0.451 82 K N 1.330 121.728 120.400 -0.005 0.000 2.057 82 K HA -0.042 4.278 4.320 0.000 0.000 0.207 82 K C 2.356 178.995 176.600 0.065 0.000 1.049 82 K CA 1.126 57.445 56.287 0.054 0.000 0.931 82 K CB -0.534 31.964 32.500 -0.003 0.000 0.714 82 K HN 0.049 nan 8.250 nan 0.000 0.440 83 L N 0.978 122.165 121.223 -0.061 0.000 2.240 83 L HA -0.001 4.339 4.340 0.000 0.000 0.211 83 L C 2.820 179.754 176.870 0.107 0.000 1.106 83 L CA 0.670 55.540 54.840 0.050 0.000 0.793 83 L CB -0.615 41.372 42.059 -0.120 0.000 0.927 83 L HN 0.298 nan 8.230 nan 0.000 0.446 84 A N 0.603 123.415 122.820 -0.013 0.000 1.883 84 A HA -0.210 4.110 4.320 0.000 0.000 0.217 84 A C 2.015 179.496 177.584 -0.172 0.000 1.186 84 A CA 1.654 53.635 52.037 -0.093 0.000 0.624 84 A CB -0.804 17.824 19.000 -0.621 0.000 0.822 84 A HN 0.306 nan 8.150 nan 0.000 0.444 85 F N 0.034 119.982 119.950 -0.004 0.000 2.206 85 F HA 0.010 4.538 4.527 0.000 0.000 0.298 85 F C 2.796 178.606 175.800 0.018 0.000 1.090 85 F CA 0.822 58.839 58.000 0.028 0.000 1.323 85 F CB -0.467 38.548 39.000 0.025 0.000 1.028 85 F HN 0.252 nan 8.300 nan 0.000 0.492 86 A N -0.321 122.618 122.820 0.198 0.000 1.908 86 A HA -0.295 4.025 4.320 0.000 0.000 0.218 86 A C 2.069 179.650 177.584 -0.005 0.000 1.181 86 A CA 1.826 53.965 52.037 0.171 0.000 0.627 86 A CB -1.491 17.699 19.000 0.316 0.000 0.818 86 A HN 0.510 nan 8.150 nan 0.000 0.445 87 Y N 0.588 120.599 120.300 -0.482 0.000 2.165 87 Y HA -0.170 4.380 4.550 0.000 0.000 0.286 87 Y C 1.893 177.644 175.900 -0.249 0.000 1.155 87 Y CA 1.772 59.399 58.100 -0.788 0.000 1.164 87 Y CB -0.439 37.538 38.460 -0.804 0.000 0.978 87 Y HN 0.222 nan 8.280 nan 0.000 0.513 88 L N -0.294 120.766 121.223 -0.272 0.000 2.056 88 L HA -0.154 4.186 4.340 0.000 0.000 0.207 88 L C 2.571 179.346 176.870 -0.159 0.000 1.078 88 L CA 1.290 55.991 54.840 -0.231 0.000 0.749 88 L CB -0.578 41.466 42.059 -0.024 0.000 0.901 88 L HN 0.141 nan 8.230 nan 0.000 0.433 89 E N 0.578 120.757 120.200 -0.035 0.000 2.058 89 E HA -0.241 4.109 4.350 0.000 0.000 0.194 89 E C 1.763 178.366 176.600 0.005 0.000 0.997 89 E CA 1.663 58.069 56.400 0.011 0.000 0.801 89 E CB -0.304 29.441 29.700 0.075 0.000 0.746 89 E HN 0.498 nan 8.360 nan 0.000 0.450 90 D N 0.417 120.848 120.400 0.050 0.000 2.123 90 D HA -0.145 4.495 4.640 0.000 0.000 0.196 90 D C 2.121 178.578 176.300 0.261 0.000 0.992 90 D CA 0.781 54.879 54.000 0.164 0.000 0.833 90 D CB -0.189 40.749 40.800 0.230 0.000 0.954 90 D HN 0.103 nan 8.370 nan 0.000 0.455 91 L N -0.321 120.998 121.223 0.160 0.000 2.027 91 L HA -0.183 4.157 4.340 0.000 0.000 0.206 91 L C 2.364 179.382 176.870 0.247 0.000 1.074 91 L CA 1.362 56.424 54.840 0.370 0.000 0.745 91 L CB -0.602 41.568 42.059 0.184 0.000 0.898 91 L HN 0.306 nan 8.230 nan 0.000 0.433 92 H N 0.315 119.185 119.070 -0.333 0.000 2.287 92 H HA -0.272 4.284 4.556 0.000 0.000 0.292 92 H C 2.487 177.769 175.328 -0.076 0.000 1.068 92 H CA 2.256 57.989 56.048 -0.526 0.000 1.192 92 H CB 0.003 29.362 29.762 -0.671 0.000 1.360 92 H HN 0.391 nan 8.280 nan 0.000 0.516 93 S N 0.231 115.708 115.700 -0.372 0.000 2.390 93 S HA -0.332 4.138 4.470 0.000 0.000 0.234 93 S C 2.091 176.610 174.600 -0.135 0.000 1.063 93 S CA 1.958 59.943 58.200 -0.358 0.000 1.108 93 S CB -0.747 62.311 63.200 -0.236 0.000 0.975 93 S HN 0.651 nan 8.310 nan 0.000 0.442 94 E N 0.950 121.123 120.200 -0.045 0.000 2.038 94 E HA -0.144 4.206 4.350 0.000 0.000 0.195 94 E C 1.728 178.295 176.600 -0.056 0.000 1.000 94 E CA 1.534 57.853 56.400 -0.135 0.000 0.803 94 E CB -0.701 28.753 29.700 -0.409 0.000 0.750 94 E HN 0.573 nan 8.360 nan 0.000 0.448 95 F N 1.158 121.067 119.950 -0.067 0.000 2.075 95 F HA -0.145 4.382 4.527 0.000 0.000 0.297 95 F C 2.069 177.773 175.800 -0.160 0.000 1.113 95 F CA 2.242 60.094 58.000 -0.248 0.000 1.218 95 F CB -0.667 38.132 39.000 -0.334 0.000 0.984 95 F HN 0.172 nan 8.300 nan 0.000 0.472 96 D N -0.033 120.434 120.400 0.111 0.000 2.123 96 D HA -0.274 4.366 4.640 0.000 0.000 0.196 96 D C 2.116 178.335 176.300 -0.136 0.000 0.992 96 D CA 1.840 55.865 54.000 0.041 0.000 0.833 96 D CB -0.435 40.495 40.800 0.217 0.000 0.954 96 D HN 0.569 nan 8.370 nan 0.000 0.455 97 E N -1.063 119.044 120.200 -0.154 0.000 2.051 97 E HA -0.228 4.122 4.350 0.000 0.000 0.192 97 E C 2.022 178.469 176.600 -0.254 0.000 0.991 97 E CA 1.053 57.349 56.400 -0.173 0.000 0.799 97 E CB 0.077 29.682 29.700 -0.159 0.000 0.748 97 E HN 0.283 nan 8.360 nan 0.000 0.449 98 Q N -0.743 118.825 119.800 -0.387 0.000 2.123 98 Q HA -0.051 4.289 4.340 0.000 0.000 0.196 98 Q C 1.392 176.889 176.000 -0.839 0.000 0.958 98 Q CA 1.196 56.637 55.803 -0.603 0.000 0.841 98 Q CB 0.251 28.572 28.738 -0.695 0.000 0.915 98 Q HN 0.528 nan 8.270 nan 0.000 0.455 99 H N -2.049 116.634 119.070 -0.645 0.000 3.233 99 H HA 0.264 4.820 4.556 0.000 0.000 0.263 99 H C 1.616 176.615 175.328 -0.550 0.000 1.168 99 H CA 0.514 56.149 56.048 -0.688 0.000 1.159 99 H CB 0.366 29.312 29.762 -1.361 0.000 1.593 99 H HN 0.245 nan 8.280 nan 0.000 0.580 100 G N 2.114 110.707 108.800 -0.345 0.000 2.545 100 G HA2 -0.282 3.678 3.960 0.000 0.000 0.222 100 G HA3 -0.282 3.678 3.960 0.000 0.000 0.222 100 G C 1.693 176.569 174.900 -0.040 0.000 1.126 100 G CA 0.690 45.718 45.100 -0.121 0.000 0.754 100 G HN 0.177 nan 8.290 nan 0.000 0.583 101 K N 0.128 120.505 120.400 -0.039 0.000 2.418 101 K HA 0.106 4.426 4.320 0.000 0.000 0.195 101 K C 2.003 178.624 176.600 0.035 0.000 1.035 101 K CA 0.532 56.819 56.287 0.001 0.000 1.003 101 K CB 0.236 32.732 32.500 -0.007 0.000 0.793 101 K HN 0.432 nan 8.250 nan 0.000 0.494 102 K N 0.949 121.393 120.400 0.073 0.000 2.334 102 K HA 0.046 4.366 4.320 0.000 0.000 0.195 102 K C 1.743 178.447 176.600 0.174 0.000 1.045 102 K CA 0.152 56.516 56.287 0.129 0.000 1.004 102 K CB 0.394 33.014 32.500 0.199 0.000 0.837 102 K HN -0.238 nan 8.250 nan 0.000 0.510 103 V N 3.077 123.109 119.914 0.196 0.000 2.250 103 V HA -0.223 3.898 4.120 0.000 0.000 0.253 103 V C -1.050 175.114 176.094 0.116 0.000 1.065 103 V CA 2.280 64.711 62.300 0.218 0.000 1.039 103 V CB -1.178 30.731 31.823 0.143 0.000 0.647 103 V HN 0.410 nan 8.190 nan 0.000 0.446 104 P HA -0.054 nan 4.420 nan 0.000 0.244 104 P C 1.017 178.330 177.300 0.021 0.000 1.211 104 P CA 1.737 64.855 63.100 0.030 0.000 0.760 104 P CB -0.228 31.484 31.700 0.020 0.000 0.961 105 T N -4.100 110.473 114.554 0.031 0.000 2.987 105 T HA 0.114 4.464 4.350 0.000 0.000 0.248 105 T C 1.036 175.732 174.700 -0.008 0.000 0.997 105 T CA 0.173 62.280 62.100 0.011 0.000 1.013 105 T CB -0.902 67.975 68.868 0.014 0.000 1.077 105 T HN -0.029 nan 8.240 nan 0.000 0.483 106 V N 1.887 121.795 119.914 -0.010 0.000 3.566 106 V HA 0.619 4.739 4.120 0.000 0.000 0.301 106 V C 0.945 177.007 176.094 -0.054 0.000 1.105 106 V CA 0.311 62.575 62.300 -0.059 0.000 1.142 106 V CB 0.981 32.730 31.823 -0.125 0.000 1.107 106 V HN 0.662 nan 8.190 nan 0.000 0.481 107 S N -1.008 114.648 115.700 -0.073 0.000 2.648 107 S HA 0.317 4.787 4.470 0.000 0.000 0.270 107 S C 0.444 175.003 174.600 -0.068 0.000 1.034 107 S CA -0.610 57.553 58.200 -0.062 0.000 1.376 107 S CB -0.114 63.058 63.200 -0.046 0.000 1.227 107 S HN 0.806 nan 8.310 nan 0.000 0.676 108 R N 2.020 122.471 120.500 -0.083 0.000 2.531 108 R HA 0.537 4.877 4.340 0.000 0.000 0.273 108 R C -3.002 173.252 176.300 -0.076 0.000 1.070 108 R CA -1.847 54.212 56.100 -0.068 0.000 1.112 108 R CB -0.084 30.174 30.300 -0.069 0.000 1.049 108 R HN 0.145 nan 8.270 nan 0.000 0.508 109 P HA 0.042 nan 4.420 nan 0.000 0.276 109 P C -1.134 176.194 177.300 0.047 0.000 1.230 109 P CA -0.038 63.024 63.100 -0.063 0.000 0.776 109 P CB 0.258 31.982 31.700 0.040 0.000 0.888 110 Y N 0.177 120.467 120.300 -0.017 0.000 3.389 110 Y HA -0.238 4.312 4.550 0.000 0.000 0.213 110 Y C 1.236 177.107 175.900 -0.049 0.000 1.272 110 Y CA 0.404 58.511 58.100 0.012 0.000 1.444 110 Y CB -2.827 35.652 38.460 0.031 0.000 1.445 110 Y HN 0.287 nan 8.280 nan 0.000 0.583 111 S N -0.736 114.901 115.700 -0.104 0.000 2.723 111 S HA 0.038 4.508 4.470 0.000 0.000 0.231 111 S C 0.415 174.611 174.600 -0.673 0.000 0.967 111 S CA 0.676 58.645 58.200 -0.385 0.000 0.958 111 S CB -0.376 62.485 63.200 -0.565 0.000 0.778 111 S HN 0.476 nan 8.310 nan 0.000 0.537 112 F N 0.343 120.327 119.950 0.056 0.000 2.677 112 F HA 0.305 4.832 4.527 0.000 0.000 0.388 112 F C 1.320 177.240 175.800 0.201 0.000 1.400 112 F CA -0.644 57.386 58.000 0.051 0.000 1.162 112 F CB 0.195 39.228 39.000 0.055 0.000 1.135 112 F HN 0.072 nan 8.300 nan 0.000 0.516 113 I N -1.866 118.870 120.570 0.278 0.000 2.335 113 I HA -0.176 3.994 4.170 0.000 0.000 0.251 113 I C 1.391 177.660 176.117 0.254 0.000 1.129 113 I CA 1.684 63.132 61.300 0.247 0.000 1.402 113 I CB -0.898 37.175 38.000 0.121 0.000 1.069 113 I HN 0.342 nan 8.210 nan 0.000 0.424 114 E N 0.527 120.879 120.200 0.253 0.000 2.463 114 E HA -0.165 4.185 4.350 0.000 0.000 0.201 114 E C 1.496 178.298 176.600 0.336 0.000 1.045 114 E CA 0.654 57.201 56.400 0.245 0.000 0.872 114 E CB -0.338 29.491 29.700 0.214 0.000 0.797 114 E HN 0.559 nan 8.360 nan 0.000 0.538 115 F N 1.183 121.314 119.950 0.301 0.000 2.811 115 F HA 0.007 4.534 4.527 0.000 0.000 0.301 115 F C 1.306 177.286 175.800 0.301 0.000 1.151 115 F CA 0.351 58.566 58.000 0.359 0.000 1.412 115 F CB 0.119 39.394 39.000 0.458 0.000 1.113 115 F HN -0.124 nan 8.300 nan 0.000 0.579 116 D N -0.186 120.340 120.400 0.209 0.000 2.104 116 D HA -0.188 4.452 4.640 0.000 0.000 0.194 116 D C 2.139 178.446 176.300 0.011 0.000 0.994 116 D CA 2.073 56.139 54.000 0.110 0.000 0.830 116 D CB 0.039 40.902 40.800 0.105 0.000 0.959 116 D HN 0.241 nan 8.370 nan 0.000 0.452 117 T N -0.315 114.252 114.554 0.022 0.000 2.595 117 T HA -0.203 4.147 4.350 0.000 0.000 0.264 117 T C 1.668 176.343 174.700 -0.041 0.000 1.058 117 T CA 1.300 63.406 62.100 0.009 0.000 1.166 117 T CB -0.801 68.100 68.868 0.055 0.000 0.863 117 T HN 0.190 nan 8.240 nan 0.000 0.415 118 F N 1.707 121.504 119.950 -0.256 0.000 2.091 118 F HA -0.122 4.405 4.527 0.000 0.000 0.299 118 F C 2.101 177.745 175.800 -0.261 0.000 1.103 118 F CA 0.868 58.688 58.000 -0.300 0.000 1.228 118 F CB -0.659 38.039 39.000 -0.503 0.000 0.984 118 F HN 0.101 nan 8.300 nan 0.000 0.477 119 I N 0.072 120.399 120.570 -0.405 0.000 2.145 119 I HA -0.417 3.753 4.170 0.000 0.000 0.244 119 I C 2.383 178.437 176.117 -0.104 0.000 1.075 119 I CA 2.030 63.210 61.300 -0.200 0.000 1.332 119 I CB -0.625 37.376 38.000 0.001 0.000 1.033 119 I HN 0.314 nan 8.210 nan 0.000 0.410 120 Q N 0.427 120.174 119.800 -0.089 0.000 2.187 120 Q HA -0.188 4.152 4.340 0.000 0.000 0.199 120 Q C 2.140 178.092 176.000 -0.080 0.000 0.957 120 Q CA 1.243 57.015 55.803 -0.052 0.000 0.857 120 Q CB -0.055 28.665 28.738 -0.030 0.000 0.929 120 Q HN 0.574 nan 8.270 nan 0.000 0.453 121 K N -0.266 120.055 120.400 -0.132 0.000 2.217 121 K HA 0.017 4.337 4.320 0.000 0.000 0.202 121 K C 1.540 178.053 176.600 -0.145 0.000 1.051 121 K CA 1.488 57.706 56.287 -0.115 0.000 0.952 121 K CB 0.047 32.493 32.500 -0.091 0.000 0.736 121 K HN -0.105 nan 8.250 nan 0.000 0.453 122 T N 1.137 115.537 114.554 -0.258 0.000 3.009 122 T HA -0.020 4.330 4.350 0.000 0.000 0.258 122 T C 1.617 176.396 174.700 0.131 0.000 1.063 122 T CA 0.904 62.914 62.100 -0.150 0.000 1.139 122 T CB 0.042 68.638 68.868 -0.453 0.000 0.890 122 T HN 0.356 nan 8.240 nan 0.000 0.471 123 K N 1.579 122.035 120.400 0.093 0.000 2.103 123 K HA -0.109 4.211 4.320 0.000 0.000 0.207 123 K C 2.071 178.635 176.600 -0.061 0.000 1.048 123 K CA 1.301 57.577 56.287 -0.019 0.000 0.930 123 K CB -0.007 32.470 32.500 -0.039 0.000 0.716 123 K HN 0.158 nan 8.250 nan 0.000 0.444 124 K N 0.487 120.869 120.400 -0.030 0.000 2.211 124 K HA -0.043 4.277 4.320 0.000 0.000 0.203 124 K C 1.793 178.383 176.600 -0.016 0.000 1.050 124 K CA 0.863 57.129 56.287 -0.035 0.000 0.945 124 K CB -0.017 32.461 32.500 -0.038 0.000 0.732 124 K HN 0.245 nan 8.250 nan 0.000 0.451 125 L N 0.051 121.281 121.223 0.012 0.000 2.622 125 L HA -0.104 4.236 4.340 0.000 0.000 0.233 125 L C 0.887 177.632 176.870 -0.209 0.000 1.156 125 L CA 0.801 55.597 54.840 -0.074 0.000 0.866 125 L CB -0.186 41.827 42.059 -0.077 0.000 0.980 125 L HN 0.189 nan 8.230 nan 0.000 0.448 126 Y N -1.706 118.566 120.300 -0.047 0.000 2.448 126 Y HA 0.298 4.848 4.550 0.000 0.000 0.257 126 Y C 1.180 177.097 175.900 0.029 0.000 1.089 126 Y CA -0.341 57.758 58.100 -0.002 0.000 1.245 126 Y CB 0.729 39.166 38.460 -0.040 0.000 1.282 126 Y HN -0.024 nan 8.280 nan 0.000 0.529 127 I N 0.949 121.553 120.570 0.056 0.000 3.207 127 I HA 0.208 4.378 4.170 0.000 0.000 0.343 127 I C -0.781 175.339 176.117 0.006 0.000 1.378 127 I CA 0.194 61.499 61.300 0.007 0.000 1.004 127 I CB 0.410 38.334 38.000 -0.127 0.000 1.836 127 I HN -0.023 nan 8.210 nan 0.000 0.513 128 D N 0.682 121.096 120.400 0.023 0.000 2.362 128 D HA 0.021 4.661 4.640 0.000 0.000 0.228 128 D C 1.051 177.347 176.300 -0.006 0.000 1.326 128 D CA 0.022 54.022 54.000 -0.001 0.000 0.927 128 D CB 1.192 41.979 40.800 -0.022 0.000 1.501 128 D HN 0.203 nan 8.370 nan 0.000 0.519 129 S N 2.535 118.238 115.700 0.005 0.000 2.461 129 S HA -0.252 4.218 4.470 0.000 0.000 0.246 129 S C 1.043 175.629 174.600 -0.024 0.000 1.007 129 S CA 0.673 58.867 58.200 -0.009 0.000 0.976 129 S CB -0.402 62.795 63.200 -0.004 0.000 0.763 129 S HN 0.588 nan 8.310 nan 0.000 0.508 130 R N 0.069 120.555 120.500 -0.024 0.000 3.436 130 R HA 0.757 5.097 4.340 0.000 0.000 0.247 130 R C 0.346 176.624 176.300 -0.037 0.000 1.434 130 R CA 0.129 56.213 56.100 -0.028 0.000 1.543 130 R CB 0.162 30.449 30.300 -0.021 0.000 1.289 130 R HN 0.237 nan 8.270 nan 0.000 0.664 131 A N 1.726 124.516 122.820 -0.050 0.000 2.380 131 A HA 0.007 4.327 4.320 0.000 0.000 0.178 131 A C 0.065 177.595 177.584 -0.090 0.000 2.395 131 A CA -0.045 51.953 52.037 -0.065 0.000 1.371 131 A CB -0.358 18.598 19.000 -0.073 0.000 1.141 131 A HN 0.717 nan 8.150 nan 0.000 0.399 149 M N 2.866 122.436 119.600 -0.050 0.000 2.534 149 M HA 0.637 5.117 4.480 0.000 0.000 0.280 149 M C -2.162 174.141 176.300 0.005 0.000 1.217 149 M CA -0.681 54.606 55.300 -0.020 0.000 0.893 149 M CB 2.876 35.461 32.600 -0.024 0.000 1.730 149 M HN 0.279 nan 8.290 nan 0.000 0.483 150 V N 1.930 121.852 119.914 0.014 0.000 2.577 150 V HA 0.960 5.080 4.120 0.000 0.000 0.303 150 V C -0.921 175.184 176.094 0.019 0.000 1.042 150 V CA -0.539 61.776 62.300 0.025 0.000 0.872 150 V CB 1.665 33.511 31.823 0.038 0.000 0.998 150 V HN 0.926 nan 8.190 nan 0.000 0.423 151 A N 3.555 126.386 122.820 0.020 0.000 2.566 151 A HA 0.598 4.918 4.320 0.000 0.000 0.297 151 A C -0.696 176.903 177.584 0.025 0.000 1.059 151 A CA -0.800 51.249 52.037 0.020 0.000 0.691 151 A CB 1.096 20.106 19.000 0.018 0.000 1.282 151 A HN 0.826 nan 8.150 nan 0.000 0.401 152 N N 1.727 120.442 118.700 0.024 0.000 2.429 152 N HA 0.064 4.804 4.740 0.000 0.000 0.271 152 N C 1.400 176.923 175.510 0.021 0.000 1.272 152 N CA -0.094 52.974 53.050 0.030 0.000 0.921 152 N CB 0.626 39.128 38.487 0.025 0.000 1.128 152 N HN 0.694 nan 8.380 nan 0.000 0.481 153 I N 2.533 123.122 120.570 0.031 0.000 2.182 153 I HA -0.384 3.786 4.170 0.000 0.000 0.248 153 I C 1.525 177.625 176.117 -0.030 0.000 1.073 153 I CA 1.601 62.895 61.300 -0.010 0.000 1.335 153 I CB 0.107 38.104 38.000 -0.004 0.000 1.031 153 I HN 0.597 nan 8.210 nan 0.000 0.420 154 E N 0.540 120.735 120.200 -0.008 0.000 2.284 154 E HA -0.311 4.039 4.350 0.000 0.000 0.200 154 E C 1.646 178.234 176.600 -0.020 0.000 1.008 154 E CA 1.514 57.903 56.400 -0.017 0.000 0.829 154 E CB -0.365 29.333 29.700 -0.003 0.000 0.744 154 E HN 0.741 nan 8.360 nan 0.000 0.491 155 E N 0.742 120.934 120.200 -0.012 0.000 2.013 155 E HA -0.122 4.229 4.350 0.000 0.000 0.194 155 E C 2.148 178.738 176.600 -0.017 0.000 0.973 155 E CA 1.108 57.502 56.400 -0.010 0.000 0.842 155 E CB 0.040 29.739 29.700 -0.000 0.000 0.801 155 E HN -0.028 nan 8.360 nan 0.000 0.476 156 V N 2.003 121.907 119.914 -0.015 0.000 2.311 156 V HA -0.295 3.825 4.120 0.000 0.000 0.259 156 V C 1.964 178.037 176.094 -0.036 0.000 1.086 156 V CA 1.589 63.879 62.300 -0.017 0.000 1.078 156 V CB -0.949 30.867 31.823 -0.011 0.000 0.668 156 V HN 0.248 nan 8.190 nan 0.000 0.452 157 L N 0.000 121.190 121.223 -0.054 0.000 2.949 157 L HA 0.000 4.340 4.340 0.000 0.000 0.249 157 L CA 0.000 54.801 54.840 -0.065 0.000 0.813 157 L CB 0.000 42.008 42.059 -0.086 0.000 0.961 157 L HN 0.000 nan 8.230 nan 0.000 0.502