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 2pw5_1_A DATA FIRST_RESID 7 DATA SEQUENCE LHKEPATLIK AIDGDTVKLM YKGQPMTFRL LLVDTPETKX XXXXVEKYGP DATA SEQUENCE EASAFTKKMY ENAKKIEVEF DKGQRTDKYG RGLAYIYADG KMVNEALVRQ DATA SEQUENCE GLAKVAYVYK GNNTHEQLLR KAEAQAKKEK LNIWS 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 177.024 176.870 0.257 0.000 1.165 7 L CA 0.000 54.970 54.840 0.217 0.000 0.813 7 L CB 0.000 42.178 42.059 0.198 0.000 0.961 8 H N 0.297 119.454 119.070 0.145 0.000 2.851 8 H HA 0.559 5.103 4.556 -0.020 0.000 0.372 8 H C -1.725 173.681 175.328 0.130 0.000 1.158 8 H CA -1.045 55.069 56.048 0.110 0.000 1.159 8 H CB 2.210 32.029 29.762 0.095 0.000 1.757 8 H HN 0.484 nan 8.280 nan 0.000 0.546 9 K N 2.039 122.433 120.400 -0.009 0.000 2.205 9 K HA 0.315 4.623 4.320 -0.020 0.000 0.279 9 K C -0.436 176.160 176.600 -0.008 0.000 1.027 9 K CA -0.419 55.829 56.287 -0.066 0.000 0.932 9 K CB 1.398 33.824 32.500 -0.124 0.000 1.032 9 K HN 0.591 nan 8.250 nan 0.000 0.466 10 E N 3.097 123.309 120.200 0.020 0.000 2.238 10 E HA 0.289 4.627 4.350 -0.020 0.000 0.267 10 E C -2.494 174.183 176.600 0.128 0.000 0.887 10 E CA -2.295 54.185 56.400 0.132 0.000 0.769 10 E CB 1.878 31.748 29.700 0.284 0.000 1.187 10 E HN 0.352 nan 8.360 nan 0.000 0.416 11 P HA 0.233 nan 4.420 nan 0.000 0.274 11 P C -1.228 176.139 177.300 0.112 0.000 1.231 11 P CA -0.128 63.019 63.100 0.078 0.000 0.790 11 P CB 1.172 32.903 31.700 0.051 0.000 0.951 12 A N 1.495 124.357 122.820 0.070 0.000 2.609 12 A HA 0.738 5.046 4.320 -0.020 0.000 0.291 12 A C -1.004 176.595 177.584 0.025 0.000 1.096 12 A CA -0.451 51.630 52.037 0.074 0.000 0.684 12 A CB 1.166 20.175 19.000 0.016 0.000 1.282 12 A HN 0.421 nan 8.150 nan 0.000 0.412 13 T N 1.618 116.187 114.554 0.025 0.000 2.848 13 T HA 0.460 4.798 4.350 -0.020 0.000 0.285 13 T C -0.303 174.389 174.700 -0.014 0.000 0.995 13 T CA -0.421 61.684 62.100 0.008 0.000 0.970 13 T CB 1.136 70.016 68.868 0.020 0.000 0.976 13 T HN 0.627 nan 8.240 nan 0.000 0.441 14 L N 4.662 125.865 121.223 -0.033 0.000 2.499 14 L HA 0.246 4.574 4.340 -0.020 0.000 0.273 14 L C 0.238 177.089 176.870 -0.033 0.000 1.195 14 L CA 0.441 55.242 54.840 -0.065 0.000 0.882 14 L CB 0.229 42.261 42.059 -0.044 0.000 1.133 14 L HN 0.798 nan 8.230 nan 0.000 0.483 15 I N 3.345 123.891 120.570 -0.039 0.000 3.345 15 I HA 0.124 4.282 4.170 -0.020 0.000 0.258 15 I C 0.297 176.402 176.117 -0.020 0.000 1.134 15 I CA 0.112 61.405 61.300 -0.012 0.000 1.457 15 I CB 0.390 38.393 38.000 0.006 0.000 1.425 15 I HN 0.536 nan 8.210 nan 0.000 0.461 16 K N 1.080 121.456 120.400 -0.040 0.000 2.570 16 K HA 0.539 4.847 4.320 -0.020 0.000 0.256 16 K C -1.503 175.066 176.600 -0.051 0.000 0.939 16 K CA -0.542 55.728 56.287 -0.029 0.000 0.833 16 K CB 2.014 34.508 32.500 -0.010 0.000 1.318 16 K HN 0.061 nan 8.250 nan 0.000 0.433 17 A N 4.553 127.366 122.820 -0.012 0.000 2.409 17 A HA 0.381 4.689 4.320 -0.020 0.000 0.262 17 A C 0.552 178.157 177.584 0.035 0.000 1.113 17 A CA -0.277 51.781 52.037 0.034 0.000 0.790 17 A CB -0.018 19.076 19.000 0.157 0.000 1.046 17 A HN 0.795 nan 8.150 nan 0.000 0.496 18 I N 0.369 120.960 120.570 0.035 0.000 3.194 18 I HA 0.183 4.341 4.170 -0.020 0.000 0.271 18 I C 0.348 176.486 176.117 0.035 0.000 1.150 18 I CA 0.689 62.003 61.300 0.023 0.000 1.440 18 I CB 0.242 38.245 38.000 0.004 0.000 1.276 18 I HN 0.873 nan 8.210 nan 0.000 0.457 19 D N -1.366 119.069 120.400 0.057 0.000 2.879 19 D HA 0.065 4.693 4.640 -0.020 0.000 0.346 19 D C 0.816 177.166 176.300 0.082 0.000 1.390 19 D CA 0.126 54.159 54.000 0.056 0.000 0.838 19 D CB 0.080 40.893 40.800 0.021 0.000 1.416 19 D HN -0.054 nan 8.370 nan 0.000 0.493 20 G N -0.070 108.766 108.800 0.060 0.000 2.529 20 G HA2 -0.265 3.683 3.960 -0.020 0.000 0.219 20 G HA3 -0.265 3.683 3.960 -0.020 0.000 0.219 20 G C 0.841 175.783 174.900 0.071 0.000 1.177 20 G CA 1.988 47.127 45.100 0.065 0.000 0.773 20 G HN 0.777 nan 8.290 nan 0.000 0.573 21 D N -1.314 119.110 120.400 0.039 0.000 2.349 21 D HA 0.163 4.791 4.640 -0.020 0.000 0.214 21 D C 0.438 176.761 176.300 0.039 0.000 1.063 21 D CA 0.135 54.154 54.000 0.030 0.000 0.847 21 D CB 0.115 40.910 40.800 -0.008 0.000 0.933 21 D HN 0.135 nan 8.370 nan 0.000 0.513 22 T N -0.253 114.333 114.554 0.053 0.000 2.933 22 T HA 0.554 4.892 4.350 -0.020 0.000 0.305 22 T C -1.409 173.313 174.700 0.037 0.000 1.092 22 T CA -0.737 61.386 62.100 0.037 0.000 1.008 22 T CB 2.566 71.434 68.868 -0.000 0.000 1.102 22 T HN -0.057 nan 8.240 nan 0.000 0.469 23 V N 2.408 122.323 119.914 0.002 0.000 3.012 23 V HA 0.700 4.808 4.120 -0.020 0.000 0.307 23 V C -1.481 174.592 176.094 -0.035 0.000 1.166 23 V CA -0.902 61.332 62.300 -0.110 0.000 0.974 23 V CB 2.259 33.808 31.823 -0.458 0.000 1.040 23 V HN 0.808 nan 8.190 nan 0.000 0.428 24 K N 4.566 124.934 120.400 -0.054 0.000 2.213 24 K HA 0.731 5.039 4.320 -0.020 0.000 0.270 24 K C -1.572 175.029 176.600 0.002 0.000 1.002 24 K CA -0.479 55.820 56.287 0.020 0.000 0.868 24 K CB 1.247 33.752 32.500 0.008 0.000 1.093 24 K HN 0.512 nan 8.250 nan 0.000 0.454 25 L N 3.404 124.694 121.223 0.112 0.000 2.350 25 L HA 0.513 4.841 4.340 -0.020 0.000 0.260 25 L C -0.860 176.116 176.870 0.177 0.000 1.015 25 L CA -0.843 54.044 54.840 0.079 0.000 0.821 25 L CB 1.641 43.689 42.059 -0.018 0.000 1.370 25 L HN 0.700 nan 8.230 nan 0.000 0.416 26 M N 2.641 122.320 119.600 0.131 0.000 2.080 26 M HA 0.362 4.830 4.480 -0.020 0.000 0.350 26 M C -1.767 174.669 176.300 0.227 0.000 1.173 26 M CA -0.087 55.302 55.300 0.149 0.000 1.052 26 M CB 0.422 33.070 32.600 0.079 0.000 1.577 26 M HN 0.371 nan 8.290 nan 0.000 0.455 27 Y N 4.768 125.158 120.300 0.150 0.000 2.338 27 Y HA 0.402 4.940 4.550 -0.019 0.000 0.333 27 Y C -0.202 175.786 175.900 0.147 0.000 0.968 27 Y CA -0.872 57.336 58.100 0.180 0.000 1.123 27 Y CB 1.075 39.756 38.460 0.368 0.000 1.165 27 Y HN 0.807 nan 8.280 nan 0.000 0.452 28 K N 5.099 125.241 120.400 -0.429 0.000 3.156 28 K HA -0.261 4.047 4.320 -0.020 0.000 0.266 28 K C 0.924 177.446 176.600 -0.130 0.000 0.966 28 K CA 1.111 57.187 56.287 -0.352 0.000 0.719 28 K CB -1.588 30.577 32.500 -0.558 0.000 1.333 28 K HN 1.363 nan 8.250 nan 0.000 0.468 29 G N -0.481 108.288 108.800 -0.051 0.000 2.284 29 G HA2 -0.346 3.602 3.960 -0.020 0.000 0.247 29 G HA3 -0.346 3.602 3.960 -0.020 0.000 0.247 29 G C -0.140 174.775 174.900 0.025 0.000 1.012 29 G CA 0.680 45.775 45.100 -0.009 0.000 0.618 29 G HN 0.559 nan 8.290 nan 0.000 0.521 30 Q N 0.841 120.674 119.800 0.054 0.000 2.413 30 Q HA 0.697 5.025 4.340 -0.020 0.000 0.276 30 Q C -3.239 172.832 176.000 0.117 0.000 1.099 30 Q CA -2.463 53.384 55.803 0.074 0.000 0.814 30 Q CB 2.569 31.346 28.738 0.065 0.000 1.379 30 Q HN 0.270 nan 8.270 nan 0.000 0.436 31 P HA 0.264 nan 4.420 nan 0.000 0.271 31 P C -0.883 176.478 177.300 0.102 0.000 1.216 31 P CA -0.048 63.111 63.100 0.097 0.000 0.776 31 P CB 0.846 32.581 31.700 0.058 0.000 0.881 32 M N 1.250 120.926 119.600 0.127 0.000 2.413 32 M HA 0.249 4.717 4.480 -0.020 0.000 0.287 32 M C -0.948 175.362 176.300 0.017 0.000 1.186 32 M CA -0.319 55.002 55.300 0.035 0.000 0.927 32 M CB 2.676 35.285 32.600 0.016 0.000 1.715 32 M HN 0.133 nan 8.290 nan 0.000 0.478 33 T N 3.255 117.747 114.554 -0.104 0.000 2.767 33 T HA 0.585 4.923 4.350 -0.020 0.000 0.288 33 T C -1.126 173.446 174.700 -0.213 0.000 0.963 33 T CA -0.004 62.060 62.100 -0.060 0.000 1.019 33 T CB 0.207 69.045 68.868 -0.051 0.000 0.923 33 T HN 0.276 nan 8.240 nan 0.000 0.468 34 F N 2.095 121.996 119.950 -0.082 0.000 2.480 34 F HA 0.645 5.160 4.527 -0.021 0.000 0.329 34 F C 0.449 176.192 175.800 -0.096 0.000 1.091 34 F CA -1.214 56.721 58.000 -0.110 0.000 0.972 34 F CB 1.597 40.492 39.000 -0.174 0.000 1.150 34 F HN 0.267 nan 8.300 nan 0.000 0.467 35 R N 2.811 123.347 120.500 0.060 0.000 2.343 35 R HA 0.557 4.885 4.340 -0.020 0.000 0.320 35 R C -1.642 174.659 176.300 0.003 0.000 0.956 35 R CA -0.639 55.466 56.100 0.009 0.000 0.836 35 R CB 0.502 30.776 30.300 -0.043 0.000 1.151 35 R HN 0.531 nan 8.270 nan 0.000 0.450 36 L N 5.324 126.550 121.223 0.005 0.000 2.513 36 L HA 0.132 4.460 4.340 -0.020 0.000 0.272 36 L C 0.132 176.966 176.870 -0.059 0.000 1.187 36 L CA 0.646 55.473 54.840 -0.022 0.000 0.895 36 L CB 0.059 42.128 42.059 0.016 0.000 1.147 36 L HN 0.615 nan 8.230 nan 0.000 0.483 37 L N 5.399 126.537 121.223 -0.142 0.000 2.461 37 L HA 0.042 4.370 4.340 -0.020 0.000 0.272 37 L C 1.062 177.927 176.870 -0.008 0.000 1.197 37 L CA -0.328 54.421 54.840 -0.152 0.000 0.836 37 L CB 0.177 41.959 42.059 -0.462 0.000 1.105 37 L HN 0.581 nan 8.230 nan 0.000 0.477 38 L N 1.600 122.846 121.223 0.039 0.000 4.367 38 L HA -0.218 4.110 4.340 -0.020 0.000 0.424 38 L C -0.282 176.619 176.870 0.052 0.000 1.152 38 L CA 0.262 55.153 54.840 0.085 0.000 0.974 38 L CB -1.881 40.280 42.059 0.171 0.000 2.012 38 L HN 0.521 nan 8.230 nan 0.000 0.922 39 V N -4.991 114.933 119.914 0.017 0.000 2.876 39 V HA 0.839 4.947 4.120 -0.020 0.000 0.312 39 V C -0.507 175.567 176.094 -0.033 0.000 1.085 39 V CA -0.778 61.521 62.300 -0.003 0.000 0.945 39 V CB 2.671 34.495 31.823 0.003 0.000 1.017 39 V HN 0.039 nan 8.190 nan 0.000 0.428 40 D N 2.672 123.040 120.400 -0.053 0.000 2.505 40 D HA 0.577 5.205 4.640 -0.020 0.000 0.250 40 D C -0.022 176.232 176.300 -0.077 0.000 1.164 40 D CA 0.073 54.031 54.000 -0.071 0.000 0.870 40 D CB 2.122 42.864 40.800 -0.097 0.000 1.160 40 D HN 1.034 nan 8.370 nan 0.000 0.549 41 T N -0.711 113.804 114.554 -0.064 0.000 2.945 41 T HA 0.716 5.054 4.350 -0.020 0.000 0.286 41 T C -2.632 172.031 174.700 -0.061 0.000 1.025 41 T CA -2.228 59.831 62.100 -0.069 0.000 1.039 41 T CB 1.761 70.604 68.868 -0.042 0.000 1.068 41 T HN -0.096 nan 8.240 nan 0.000 0.497 42 P HA 0.357 nan 4.420 nan 0.000 0.268 42 P C -0.394 176.888 177.300 -0.031 0.000 1.205 42 P CA -0.279 62.796 63.100 -0.041 0.000 0.771 42 P CB 0.393 32.085 31.700 -0.013 0.000 0.858 43 E N 0.066 120.245 120.200 -0.035 0.000 2.283 43 E HA 0.218 4.556 4.350 -0.020 0.000 0.271 43 E C 0.966 177.549 176.600 -0.028 0.000 1.031 43 E CA -0.143 56.238 56.400 -0.032 0.000 0.868 43 E CB 0.675 30.351 29.700 -0.039 0.000 1.094 43 E HN 0.475 nan 8.360 nan 0.000 0.401 44 T N -0.612 113.929 114.554 -0.023 0.000 3.023 44 T HA 0.197 4.535 4.350 -0.020 0.000 0.249 44 T C 0.542 175.227 174.700 -0.025 0.000 1.050 44 T CA 0.065 62.152 62.100 -0.021 0.000 1.088 44 T CB 0.234 69.095 68.868 -0.011 0.000 0.946 44 T HN 0.126 nan 8.240 nan 0.000 0.480 52 E N 1.816 121.988 120.200 -0.047 0.000 2.392 52 E HA 0.295 4.633 4.350 -0.020 0.000 0.256 52 E C 0.011 176.566 176.600 -0.076 0.000 1.145 52 E CA -0.658 55.710 56.400 -0.054 0.000 0.929 52 E CB 0.842 30.516 29.700 -0.043 0.000 0.998 52 E HN 0.506 nan 8.360 nan 0.000 0.442 53 K N 1.144 121.484 120.400 -0.099 0.000 2.448 53 K HA -0.094 4.214 4.320 -0.020 0.000 0.278 53 K C -0.874 175.649 176.600 -0.128 0.000 1.009 53 K CA 0.502 56.667 56.287 -0.203 0.000 0.995 53 K CB -0.061 32.317 32.500 -0.204 0.000 0.917 53 K HN 0.548 nan 8.250 nan 0.000 0.481 54 Y N 0.503 120.754 120.300 -0.081 0.000 4.916 54 Y HA -0.293 4.251 4.550 -0.009 0.000 0.247 54 Y C 1.442 177.294 175.900 -0.080 0.000 0.962 54 Y CA 1.460 59.505 58.100 -0.091 0.000 1.933 54 Y CB -1.999 36.380 38.460 -0.134 0.000 1.451 54 Y HN 0.821 nan 8.280 nan 0.000 0.539 55 G N 0.224 109.038 108.800 0.023 0.000 2.433 55 G HA2 -0.208 3.740 3.960 -0.020 0.000 0.216 55 G HA3 -0.208 3.740 3.960 -0.020 0.000 0.216 55 G C -0.189 174.721 174.900 0.016 0.000 1.186 55 G CA 1.490 46.594 45.100 0.008 0.000 0.779 55 G HN 0.432 nan 8.290 nan 0.000 0.543 56 P HA -0.008 nan 4.420 nan 0.000 0.221 56 P C 1.120 178.445 177.300 0.042 0.000 1.150 56 P CA 1.202 64.311 63.100 0.014 0.000 0.800 56 P CB 0.175 31.871 31.700 -0.006 0.000 0.787 57 E N 0.603 120.840 120.200 0.061 0.000 2.047 57 E HA -0.083 4.255 4.350 -0.020 0.000 0.191 57 E C 2.352 179.009 176.600 0.096 0.000 0.987 57 E CA 1.554 58.009 56.400 0.092 0.000 0.799 57 E CB -1.211 28.576 29.700 0.144 0.000 0.752 57 E HN 0.155 nan 8.360 nan 0.000 0.449 58 A N 0.768 123.624 122.820 0.060 0.000 1.908 58 A HA -0.228 4.080 4.320 -0.020 0.000 0.218 58 A C 2.319 179.966 177.584 0.106 0.000 1.181 58 A CA 2.242 54.304 52.037 0.041 0.000 0.627 58 A CB -0.850 18.145 19.000 -0.007 0.000 0.818 58 A HN 0.351 nan 8.150 nan 0.000 0.445 59 S N -0.057 115.691 115.700 0.079 0.000 2.406 59 S HA 0.146 4.604 4.470 -0.020 0.000 0.228 59 S C 2.067 176.719 174.600 0.087 0.000 1.020 59 S CA 1.103 59.352 58.200 0.082 0.000 0.965 59 S CB -0.565 62.669 63.200 0.056 0.000 0.798 59 S HN 0.842 nan 8.310 nan 0.000 0.488 60 A N 1.275 124.147 122.820 0.087 0.000 1.930 60 A HA 0.118 4.426 4.320 -0.020 0.000 0.217 60 A C 1.907 179.535 177.584 0.072 0.000 1.175 60 A CA 1.195 53.274 52.037 0.070 0.000 0.627 60 A CB -1.024 18.017 19.000 0.068 0.000 0.815 60 A HN 0.537 nan 8.150 nan 0.000 0.443 61 F N 1.966 121.891 119.950 -0.043 0.000 2.069 61 F HA -0.226 4.291 4.527 -0.018 0.000 0.298 61 F C 2.784 178.500 175.800 -0.139 0.000 1.113 61 F CA 2.640 60.595 58.000 -0.075 0.000 1.214 61 F CB -0.577 38.381 39.000 -0.070 0.000 0.978 61 F HN 0.339 nan 8.300 nan 0.000 0.474 62 T N -1.802 112.749 114.554 -0.005 0.000 2.821 62 T HA -0.200 4.138 4.350 -0.020 0.000 0.267 62 T C 2.057 176.531 174.700 -0.376 0.000 1.046 62 T CA 1.411 63.316 62.100 -0.325 0.000 1.139 62 T CB -0.602 68.171 68.868 -0.159 0.000 0.871 62 T HN 0.384 nan 8.240 nan 0.000 0.454 63 K N 1.410 121.775 120.400 -0.059 0.000 2.032 63 K HA -0.200 4.108 4.320 -0.020 0.000 0.209 63 K C 2.448 179.025 176.600 -0.038 0.000 1.048 63 K CA 1.800 58.120 56.287 0.055 0.000 0.927 63 K CB -0.216 32.318 32.500 0.056 0.000 0.712 63 K HN 0.323 nan 8.250 nan 0.000 0.441 64 K N 0.737 121.061 120.400 -0.125 0.000 2.032 64 K HA -0.108 4.200 4.320 -0.020 0.000 0.209 64 K C 2.010 178.480 176.600 -0.216 0.000 1.048 64 K CA 1.916 58.110 56.287 -0.154 0.000 0.927 64 K CB -0.165 32.222 32.500 -0.189 0.000 0.712 64 K HN 0.194 nan 8.250 nan 0.000 0.441 65 M N -0.756 118.611 119.600 -0.388 0.000 2.117 65 M HA -0.177 4.291 4.480 -0.020 0.000 0.262 65 M C 1.922 178.086 176.300 -0.226 0.000 1.065 65 M CA 1.823 56.884 55.300 -0.398 0.000 1.114 65 M CB -0.383 31.856 32.600 -0.602 0.000 1.361 65 M HN 0.226 nan 8.290 nan 0.000 0.408 66 Y N -0.059 120.180 120.300 -0.102 0.000 2.163 66 Y HA -0.200 4.338 4.550 -0.020 0.000 0.288 66 Y C 2.365 178.234 175.900 -0.052 0.000 1.136 66 Y CA 0.897 58.957 58.100 -0.067 0.000 1.147 66 Y CB -0.222 38.207 38.460 -0.052 0.000 0.987 66 Y HN 0.265 nan 8.280 nan 0.000 0.509 67 E N 0.189 120.455 120.200 0.110 0.000 2.150 67 E HA -0.162 4.176 4.350 -0.020 0.000 0.193 67 E C 1.082 177.692 176.600 0.017 0.000 0.985 67 E CA 1.136 57.568 56.400 0.052 0.000 0.814 67 E CB -0.243 29.478 29.700 0.034 0.000 0.752 67 E HN 0.600 nan 8.360 nan 0.000 0.466 68 N N 0.092 118.785 118.700 -0.011 0.000 2.336 68 N HA 0.118 4.846 4.740 -0.020 0.000 0.189 68 N C -0.314 175.186 175.510 -0.017 0.000 1.113 68 N CA -0.357 52.680 53.050 -0.022 0.000 0.858 68 N CB 0.710 39.169 38.487 -0.047 0.000 0.970 68 N HN -0.007 nan 8.380 nan 0.000 0.471 69 A N 0.753 123.572 122.820 -0.001 0.000 2.340 69 A HA 0.251 4.559 4.320 -0.020 0.000 0.268 69 A C 0.839 178.431 177.584 0.013 0.000 1.100 69 A CA -0.348 51.693 52.037 0.006 0.000 0.803 69 A CB 0.807 19.823 19.000 0.027 0.000 1.043 69 A HN 0.137 nan 8.150 nan 0.000 0.488 70 K N 0.235 120.641 120.400 0.010 0.000 2.166 70 K HA 0.048 4.356 4.320 -0.020 0.000 0.201 70 K C -0.112 176.497 176.600 0.016 0.000 1.052 70 K CA 1.066 57.359 56.287 0.010 0.000 0.969 70 K CB 0.083 32.587 32.500 0.006 0.000 0.761 70 K HN 0.620 nan 8.250 nan 0.000 0.459 71 K N 0.887 121.300 120.400 0.021 0.000 2.443 71 K HA 0.380 4.688 4.320 -0.020 0.000 0.252 71 K C -1.164 175.461 176.600 0.042 0.000 0.933 71 K CA -0.562 55.741 56.287 0.026 0.000 0.792 71 K CB 2.341 34.853 32.500 0.020 0.000 1.185 71 K HN -0.146 nan 8.250 nan 0.000 0.425 72 I N 2.477 123.071 120.570 0.040 0.000 2.474 72 I HA 0.379 4.537 4.170 -0.020 0.000 0.294 72 I C -0.319 175.820 176.117 0.036 0.000 1.005 72 I CA -0.567 60.763 61.300 0.050 0.000 1.113 72 I CB 1.862 39.874 38.000 0.021 0.000 1.289 72 I HN 0.688 nan 8.210 nan 0.000 0.436 73 E N 4.046 124.284 120.200 0.062 0.000 2.340 73 E HA 0.611 4.949 4.350 -0.020 0.000 0.273 73 E C -1.195 175.430 176.600 0.042 0.000 0.891 73 E CA -0.815 55.614 56.400 0.048 0.000 0.757 73 E CB 3.428 33.150 29.700 0.036 0.000 1.231 73 E HN 0.421 nan 8.360 nan 0.000 0.439 74 V N -1.060 118.824 119.914 -0.051 0.000 2.628 74 V HA 0.648 4.756 4.120 -0.020 0.000 0.306 74 V C -0.631 175.404 176.094 -0.099 0.000 1.045 74 V CA -0.623 61.551 62.300 -0.210 0.000 0.905 74 V CB 1.790 33.226 31.823 -0.645 0.000 0.997 74 V HN 0.807 nan 8.190 nan 0.000 0.436 75 E N 3.310 123.483 120.200 -0.045 0.000 2.255 75 E HA 0.492 4.830 4.350 -0.020 0.000 0.256 75 E C -1.603 175.022 176.600 0.041 0.000 0.887 75 E CA -0.648 55.815 56.400 0.105 0.000 0.782 75 E CB 1.355 31.304 29.700 0.414 0.000 1.214 75 E HN 0.692 nan 8.360 nan 0.000 0.417 76 F N 2.176 122.179 119.950 0.087 0.000 2.382 76 F HA 0.190 4.705 4.527 -0.019 0.000 0.331 76 F C 1.267 177.150 175.800 0.139 0.000 1.121 76 F CA 0.031 58.077 58.000 0.077 0.000 1.183 76 F CB 0.715 39.751 39.000 0.060 0.000 1.207 76 F HN 0.483 nan 8.300 nan 0.000 0.555 77 D N 0.667 121.242 120.400 0.293 0.000 2.511 77 D HA 0.129 4.757 4.640 -0.020 0.000 0.276 77 D C 0.699 177.121 176.300 0.204 0.000 1.220 77 D CA -0.287 53.868 54.000 0.259 0.000 1.077 77 D CB 0.987 41.905 40.800 0.196 0.000 1.126 77 D HN 0.594 nan 8.370 nan 0.000 0.583 78 K N -0.603 119.886 120.400 0.148 0.000 2.444 78 K HA 0.244 4.552 4.320 -0.020 0.000 0.193 78 K C 0.942 177.589 176.600 0.080 0.000 1.024 78 K CA -0.341 56.010 56.287 0.107 0.000 1.077 78 K CB 0.355 32.903 32.500 0.081 0.000 0.833 78 K HN 0.201 nan 8.250 nan 0.000 0.517 79 G N 1.049 109.901 108.800 0.085 0.000 2.641 79 G HA2 0.111 4.059 3.960 -0.020 0.000 0.239 79 G HA3 0.111 4.059 3.960 -0.020 0.000 0.239 79 G C -0.931 174.008 174.900 0.064 0.000 1.402 79 G CA -0.768 44.365 45.100 0.055 0.000 1.046 79 G HN 0.212 nan 8.290 nan 0.000 0.565 80 Q N -0.511 119.320 119.800 0.050 0.000 2.330 80 Q HA 0.158 4.486 4.340 -0.020 0.000 0.279 80 Q C 0.848 176.931 176.000 0.139 0.000 1.024 80 Q CA 0.336 56.184 55.803 0.074 0.000 0.900 80 Q CB 1.217 29.996 28.738 0.067 0.000 1.221 80 Q HN 0.408 nan 8.270 nan 0.000 0.396 81 R N 0.323 120.884 120.500 0.102 0.000 2.312 81 R HA 0.051 4.379 4.340 -0.020 0.000 0.205 81 R C 0.211 176.604 176.300 0.157 0.000 0.904 81 R CA 0.486 56.678 56.100 0.154 0.000 1.052 81 R CB 0.595 30.866 30.300 -0.049 0.000 1.014 81 R HN 0.674 nan 8.270 nan 0.000 0.503 82 T N -1.506 113.107 114.554 0.099 0.000 2.916 82 T HA 0.296 4.634 4.350 -0.020 0.000 0.305 82 T C -0.808 173.937 174.700 0.075 0.000 1.119 82 T CA -1.243 60.889 62.100 0.053 0.000 1.008 82 T CB 2.290 71.160 68.868 0.004 0.000 1.129 82 T HN -0.011 nan 8.240 nan 0.000 0.480 83 D N 0.939 121.354 120.400 0.025 0.000 2.506 83 D HA 0.237 4.865 4.640 -0.020 0.000 0.272 83 D C 1.433 177.723 176.300 -0.017 0.000 1.214 83 D CA -0.969 53.033 54.000 0.004 0.000 1.067 83 D CB 0.715 41.464 40.800 -0.086 0.000 1.117 83 D HN 0.733 nan 8.370 nan 0.000 0.578 84 K N -0.772 119.570 120.400 -0.098 0.000 2.283 84 K HA -0.169 4.139 4.320 -0.020 0.000 0.202 84 K C 0.991 177.375 176.600 -0.359 0.000 1.048 84 K CA 1.012 57.150 56.287 -0.249 0.000 0.948 84 K CB -0.555 31.726 32.500 -0.365 0.000 0.742 84 K HN 0.457 nan 8.250 nan 0.000 0.458 85 Y N 0.946 121.226 120.300 -0.034 0.000 2.471 85 Y HA 0.202 4.741 4.550 -0.019 0.000 0.286 85 Y C 1.411 177.284 175.900 -0.045 0.000 1.188 85 Y CA 0.328 58.406 58.100 -0.038 0.000 1.286 85 Y CB 0.500 38.933 38.460 -0.046 0.000 1.072 85 Y HN 0.392 nan 8.280 nan 0.000 0.517 86 G N 0.761 109.584 108.800 0.038 0.000 2.159 86 G HA2 -0.300 3.648 3.960 -0.020 0.000 0.256 86 G HA3 -0.300 3.648 3.960 -0.020 0.000 0.256 86 G C 0.252 175.131 174.900 -0.035 0.000 0.977 86 G CA -0.353 44.747 45.100 0.000 0.000 0.652 86 G HN 0.352 nan 8.290 nan 0.000 0.531 87 R N 0.372 120.858 120.500 -0.024 0.000 2.441 87 R HA 0.506 4.834 4.340 -0.020 0.000 0.284 87 R C 1.033 177.233 176.300 -0.166 0.000 1.070 87 R CA 0.048 56.081 56.100 -0.111 0.000 1.047 87 R CB 0.854 31.115 30.300 -0.066 0.000 1.016 87 R HN 0.271 nan 8.270 nan 0.000 0.477 88 G N 2.563 111.125 108.800 -0.396 0.000 2.442 88 G HA2 0.300 4.248 3.960 -0.020 0.000 0.249 88 G HA3 0.300 4.248 3.960 -0.020 0.000 0.249 88 G C -0.322 174.516 174.900 -0.105 0.000 1.263 88 G CA -0.609 44.280 45.100 -0.352 0.000 0.846 88 G HN 0.358 nan 8.290 nan 0.000 0.555 89 L N 1.939 123.203 121.223 0.069 0.000 2.276 89 L HA 0.677 5.005 4.340 -0.020 0.000 0.286 89 L C 0.424 177.248 176.870 -0.076 0.000 1.024 89 L CA -0.369 54.481 54.840 0.016 0.000 0.826 89 L CB 1.179 43.271 42.059 0.055 0.000 1.211 89 L HN 0.709 nan 8.230 nan 0.000 0.422 90 A N 2.551 125.256 122.820 -0.192 0.000 2.581 90 A HA 0.758 5.066 4.320 -0.020 0.000 0.290 90 A C -1.970 175.375 177.584 -0.398 0.000 1.119 90 A CA -0.524 51.278 52.037 -0.391 0.000 0.670 90 A CB 1.053 19.716 19.000 -0.561 0.000 1.280 90 A HN 0.400 nan 8.150 nan 0.000 0.425 91 Y N 0.523 120.770 120.300 -0.088 0.000 2.320 91 Y HA 0.601 5.139 4.550 -0.021 0.000 0.334 91 Y C 0.325 176.095 175.900 -0.217 0.000 1.055 91 Y CA -0.660 57.363 58.100 -0.128 0.000 1.143 91 Y CB 1.117 39.560 38.460 -0.029 0.000 1.193 91 Y HN 0.350 nan 8.280 nan 0.000 0.477 92 I N 3.909 124.385 120.570 -0.157 0.000 2.474 92 I HA 0.307 4.465 4.170 -0.020 0.000 0.294 92 I C -0.994 174.976 176.117 -0.246 0.000 1.005 92 I CA -1.423 59.799 61.300 -0.129 0.000 1.113 92 I CB 1.449 39.419 38.000 -0.049 0.000 1.289 92 I HN 0.558 nan 8.210 nan 0.000 0.436 93 Y N 3.086 123.385 120.300 -0.001 0.000 2.393 93 Y HA 0.658 5.197 4.550 -0.019 0.000 0.341 93 Y C 0.279 176.184 175.900 0.008 0.000 0.988 93 Y CA -0.904 57.194 58.100 -0.003 0.000 1.078 93 Y CB 2.181 40.631 38.460 -0.016 0.000 1.203 93 Y HN 0.638 nan 8.280 nan 0.000 0.453 94 A N 2.376 125.270 122.820 0.124 0.000 2.310 94 A HA 0.550 4.858 4.320 -0.020 0.000 0.304 94 A C -0.660 176.956 177.584 0.053 0.000 1.231 94 A CA -0.725 51.355 52.037 0.070 0.000 0.799 94 A CB 0.139 19.135 19.000 -0.006 0.000 1.162 94 A HN 0.894 nan 8.150 nan 0.000 0.486 95 D N 2.023 122.454 120.400 0.051 0.000 2.689 95 D HA -0.198 4.430 4.640 -0.020 0.000 0.237 95 D C 1.241 177.566 176.300 0.041 0.000 1.148 95 D CA 2.632 56.650 54.000 0.030 0.000 0.656 95 D CB -1.245 39.560 40.800 0.008 0.000 1.050 95 D HN 1.916 nan 8.370 nan 0.000 0.426 96 G N -0.712 108.130 108.800 0.070 0.000 2.212 96 G HA2 -0.381 3.567 3.960 -0.020 0.000 0.266 96 G HA3 -0.381 3.567 3.960 -0.020 0.000 0.266 96 G C 0.309 175.315 174.900 0.176 0.000 0.978 96 G CA 0.805 45.949 45.100 0.073 0.000 0.632 96 G HN 0.488 nan 8.290 nan 0.000 0.537 97 K N 0.468 120.957 120.400 0.149 0.000 2.211 97 K HA 0.501 4.809 4.320 -0.020 0.000 0.275 97 K C 0.340 176.973 176.600 0.054 0.000 1.024 97 K CA -0.690 55.659 56.287 0.104 0.000 0.887 97 K CB 1.455 33.967 32.500 0.020 0.000 1.084 97 K HN 0.236 nan 8.250 nan 0.000 0.463 98 M N 4.362 123.919 119.600 -0.072 0.000 2.227 98 M HA -0.029 4.439 4.480 -0.020 0.000 0.349 98 M C 0.820 176.978 176.300 -0.237 0.000 1.443 98 M CA -0.024 54.996 55.300 -0.468 0.000 1.110 98 M CB 0.851 33.100 32.600 -0.585 0.000 1.773 98 M HN 0.487 nan 8.290 nan 0.000 0.463 99 V N 4.998 124.783 119.914 -0.215 0.000 2.407 99 V HA -0.296 3.812 4.120 -0.020 0.000 0.248 99 V C 1.628 177.696 176.094 -0.042 0.000 1.055 99 V CA 2.150 64.386 62.300 -0.105 0.000 1.049 99 V CB -1.040 30.713 31.823 -0.117 0.000 0.662 99 V HN 0.832 nan 8.190 nan 0.000 0.455 100 N N 0.482 119.145 118.700 -0.062 0.000 2.036 100 N HA -0.234 4.494 4.740 -0.020 0.000 0.195 100 N C 1.877 177.382 175.510 -0.007 0.000 1.037 100 N CA 1.864 54.914 53.050 -0.001 0.000 0.855 100 N CB -0.365 38.166 38.487 0.073 0.000 1.033 100 N HN 0.627 nan 8.380 nan 0.000 0.423 101 E N 0.281 120.451 120.200 -0.049 0.000 2.051 101 E HA -0.140 4.198 4.350 -0.020 0.000 0.192 101 E C 1.897 178.490 176.600 -0.012 0.000 0.991 101 E CA 1.080 57.456 56.400 -0.040 0.000 0.799 101 E CB -0.124 29.527 29.700 -0.082 0.000 0.748 101 E HN 0.388 nan 8.360 nan 0.000 0.449 102 A N 1.159 123.990 122.820 0.018 0.000 1.908 102 A HA -0.188 4.120 4.320 -0.020 0.000 0.218 102 A C 2.223 179.824 177.584 0.029 0.000 1.181 102 A CA 1.235 53.332 52.037 0.100 0.000 0.627 102 A CB -0.715 18.418 19.000 0.220 0.000 0.818 102 A HN 0.314 nan 8.150 nan 0.000 0.445 103 L N -0.694 120.531 121.223 0.005 0.000 2.017 103 L HA -0.174 4.154 4.340 -0.020 0.000 0.208 103 L C 2.589 179.351 176.870 -0.179 0.000 1.073 103 L CA 1.291 56.019 54.840 -0.187 0.000 0.745 103 L CB -0.487 41.526 42.059 -0.077 0.000 0.894 103 L HN 0.275 nan 8.230 nan 0.000 0.432 104 V N -0.377 119.495 119.914 -0.070 0.000 2.295 104 V HA -0.271 3.837 4.120 -0.020 0.000 0.246 104 V C 2.617 178.705 176.094 -0.009 0.000 1.049 104 V CA 1.781 64.071 62.300 -0.017 0.000 1.024 104 V CB -0.610 31.227 31.823 0.023 0.000 0.648 104 V HN 0.401 nan 8.190 nan 0.000 0.447 105 R N 0.620 121.103 120.500 -0.028 0.000 2.105 105 R HA -0.182 4.146 4.340 -0.020 0.000 0.239 105 R C 2.109 178.379 176.300 -0.050 0.000 1.135 105 R CA 1.642 57.729 56.100 -0.023 0.000 0.967 105 R CB -0.612 29.680 30.300 -0.014 0.000 0.861 105 R HN 0.491 nan 8.270 nan 0.000 0.442 106 Q N -0.722 118.996 119.800 -0.137 0.000 2.444 106 Q HA 0.166 4.494 4.340 -0.020 0.000 0.206 106 Q C 0.365 176.240 176.000 -0.208 0.000 0.948 106 Q CA 0.879 56.554 55.803 -0.214 0.000 0.946 106 Q CB 0.208 28.660 28.738 -0.478 0.000 1.027 106 Q HN 0.516 nan 8.270 nan 0.000 0.513 107 G N 0.195 108.921 108.800 -0.123 0.000 2.198 107 G HA2 -0.245 3.703 3.960 -0.020 0.000 0.257 107 G HA3 -0.245 3.703 3.960 -0.020 0.000 0.257 107 G C 0.217 174.903 174.900 -0.357 0.000 1.042 107 G CA 0.521 45.560 45.100 -0.102 0.000 0.791 107 G HN 0.407 nan 8.290 nan 0.000 0.502 108 L N -0.717 120.299 121.223 -0.345 0.000 2.808 108 L HA 0.651 4.979 4.340 -0.020 0.000 0.246 108 L C 1.046 177.760 176.870 -0.260 0.000 1.153 108 L CA 0.597 55.219 54.840 -0.362 0.000 0.956 108 L CB 0.241 42.044 42.059 -0.426 0.000 1.270 108 L HN 0.676 nan 8.230 nan 0.000 0.528 109 A N -0.179 122.508 122.820 -0.222 0.000 2.605 109 A HA 0.628 4.936 4.320 -0.020 0.000 0.294 109 A C -1.267 176.262 177.584 -0.090 0.000 1.062 109 A CA -0.709 51.238 52.037 -0.150 0.000 0.682 109 A CB 1.443 20.388 19.000 -0.092 0.000 1.278 109 A HN 0.010 nan 8.150 nan 0.000 0.410 110 K N 0.329 120.687 120.400 -0.071 0.000 2.166 110 K HA 0.655 4.963 4.320 -0.020 0.000 0.245 110 K C -0.705 175.913 176.600 0.030 0.000 0.967 110 K CA -0.821 55.491 56.287 0.042 0.000 0.863 110 K CB 2.098 34.597 32.500 -0.001 0.000 1.107 110 K HN 0.394 nan 8.250 nan 0.000 0.436 111 V N 2.268 122.223 119.914 0.068 0.000 2.555 111 V HA 0.178 4.286 4.120 -0.020 0.000 0.286 111 V C 0.307 176.386 176.094 -0.025 0.000 1.044 111 V CA -0.271 62.054 62.300 0.042 0.000 1.026 111 V CB 0.871 32.736 31.823 0.070 0.000 0.981 111 V HN 0.893 nan 8.190 nan 0.000 0.480 112 A N 4.918 127.716 122.820 -0.037 0.000 2.257 112 A HA 0.625 4.933 4.320 -0.020 0.000 0.289 112 A C -0.416 177.148 177.584 -0.033 0.000 1.095 112 A CA -0.502 51.459 52.037 -0.127 0.000 0.836 112 A CB 0.271 19.229 19.000 -0.072 0.000 1.111 112 A HN 0.736 nan 8.150 nan 0.000 0.497 113 Y N -0.086 120.262 120.300 0.080 0.000 2.480 113 Y HA 0.221 4.760 4.550 -0.019 0.000 0.338 113 Y C 0.851 176.818 175.900 0.112 0.000 1.220 113 Y CA -0.440 57.713 58.100 0.087 0.000 1.430 113 Y CB 0.532 39.043 38.460 0.084 0.000 1.311 113 Y HN 0.332 nan 8.280 nan 0.000 0.575 114 V N 3.732 123.814 119.914 0.280 0.000 2.599 114 V HA -0.195 3.913 4.120 -0.020 0.000 0.300 114 V C -0.480 175.751 176.094 0.229 0.000 1.034 114 V CA 0.208 62.632 62.300 0.208 0.000 1.115 114 V CB -0.280 31.629 31.823 0.142 0.000 0.934 114 V HN 0.538 nan 8.190 nan 0.000 0.485 115 Y N 5.774 126.126 120.300 0.086 0.000 2.334 115 Y HA 0.391 4.929 4.550 -0.020 0.000 0.336 115 Y C 0.656 176.586 175.900 0.051 0.000 0.960 115 Y CA -1.469 56.672 58.100 0.068 0.000 1.164 115 Y CB 0.790 39.285 38.460 0.059 0.000 1.155 115 Y HN 0.674 nan 8.280 nan 0.000 0.478 116 K N 4.746 124.856 120.400 -0.483 0.000 3.311 116 K HA -0.235 4.073 4.320 -0.020 0.000 0.270 116 K C 0.919 177.443 176.600 -0.127 0.000 0.927 116 K CA 1.127 57.188 56.287 -0.376 0.000 0.706 116 K CB -1.941 30.215 32.500 -0.574 0.000 1.418 116 K HN 1.392 nan 8.250 nan 0.000 0.459 117 G N -0.143 108.627 108.800 -0.050 0.000 2.179 117 G HA2 -0.304 3.644 3.960 -0.020 0.000 0.260 117 G HA3 -0.304 3.644 3.960 -0.020 0.000 0.260 117 G C -0.044 174.886 174.900 0.049 0.000 0.977 117 G CA 0.148 45.250 45.100 0.003 0.000 0.641 117 G HN 0.407 nan 8.290 nan 0.000 0.533 118 N N 1.615 120.362 118.700 0.077 0.000 2.807 118 N HA 0.230 4.958 4.740 -0.020 0.000 0.259 118 N C 0.828 176.426 175.510 0.146 0.000 1.149 118 N CA 0.530 53.650 53.050 0.116 0.000 1.042 118 N CB 0.454 39.013 38.487 0.120 0.000 1.367 118 N HN 0.716 nan 8.380 nan 0.000 0.516 119 N N -0.856 117.923 118.700 0.132 0.000 2.160 119 N HA 0.010 4.738 4.740 -0.020 0.000 0.226 119 N C 0.718 176.286 175.510 0.096 0.000 1.256 119 N CA -0.210 52.920 53.050 0.132 0.000 0.890 119 N CB -0.097 38.446 38.487 0.092 0.000 1.116 119 N HN -0.115 nan 8.380 nan 0.000 0.517 120 T N 0.292 114.879 114.554 0.054 0.000 2.685 120 T HA -0.161 4.177 4.350 -0.020 0.000 0.268 120 T C 0.561 175.117 174.700 -0.240 0.000 1.034 120 T CA 1.562 63.578 62.100 -0.141 0.000 1.149 120 T CB -0.324 68.363 68.868 -0.301 0.000 0.860 120 T HN 0.446 nan 8.240 nan 0.000 0.449 121 H N 0.227 119.309 119.070 0.020 0.000 2.505 121 H HA 0.298 4.842 4.556 -0.020 0.000 0.289 121 H C 1.867 177.211 175.328 0.028 0.000 1.052 121 H CA -0.098 55.901 56.048 -0.082 0.000 1.156 121 H CB -0.017 29.516 29.762 -0.381 0.000 1.507 121 H HN 0.581 nan 8.280 nan 0.000 0.548 122 E N 0.970 121.267 120.200 0.161 0.000 2.085 122 E HA -0.186 4.152 4.350 -0.020 0.000 0.194 122 E C 1.305 177.965 176.600 0.100 0.000 0.994 122 E CA 0.928 57.412 56.400 0.141 0.000 0.801 122 E CB 0.457 30.232 29.700 0.125 0.000 0.743 122 E HN 0.222 nan 8.360 nan 0.000 0.453 123 Q N 0.447 120.296 119.800 0.081 0.000 2.079 123 Q HA -0.148 4.180 4.340 -0.020 0.000 0.200 123 Q C 2.361 178.391 176.000 0.050 0.000 0.974 123 Q CA 0.885 56.722 55.803 0.058 0.000 0.840 123 Q CB -0.560 28.206 28.738 0.046 0.000 0.898 123 Q HN 0.337 nan 8.270 nan 0.000 0.430 124 L N 0.487 121.746 121.223 0.061 0.000 2.012 124 L HA -0.167 4.161 4.340 -0.020 0.000 0.210 124 L C 2.089 178.974 176.870 0.024 0.000 1.073 124 L CA 1.640 56.501 54.840 0.034 0.000 0.748 124 L CB -0.651 41.422 42.059 0.023 0.000 0.891 124 L HN 0.155 nan 8.230 nan 0.000 0.431 125 L N -1.346 119.905 121.223 0.047 0.000 2.109 125 L HA -0.146 4.182 4.340 -0.020 0.000 0.207 125 L C 2.719 179.613 176.870 0.040 0.000 1.086 125 L CA 0.726 55.593 54.840 0.045 0.000 0.760 125 L CB -0.520 41.587 42.059 0.081 0.000 0.910 125 L HN 0.183 nan 8.230 nan 0.000 0.437 126 R N 0.793 121.320 120.500 0.045 0.000 2.091 126 R HA -0.147 4.181 4.340 -0.020 0.000 0.238 126 R C 2.230 178.531 176.300 0.001 0.000 1.136 126 R CA 1.489 57.607 56.100 0.029 0.000 0.959 126 R CB -0.307 30.014 30.300 0.034 0.000 0.856 126 R HN 0.276 nan 8.270 nan 0.000 0.437 127 K N -0.760 119.641 120.400 0.001 0.000 2.057 127 K HA -0.017 4.291 4.320 -0.020 0.000 0.206 127 K C 2.032 178.616 176.600 -0.025 0.000 1.050 127 K CA 1.313 57.590 56.287 -0.016 0.000 0.935 127 K CB -0.160 32.334 32.500 -0.009 0.000 0.715 127 K HN 0.186 nan 8.250 nan 0.000 0.439 128 A N 1.634 124.446 122.820 -0.013 0.000 1.902 128 A HA -0.238 4.070 4.320 -0.020 0.000 0.217 128 A C 2.085 179.659 177.584 -0.017 0.000 1.181 128 A CA 1.667 53.696 52.037 -0.014 0.000 0.623 128 A CB -0.437 18.559 19.000 -0.005 0.000 0.818 128 A HN 0.404 nan 8.150 nan 0.000 0.443 129 E N -0.127 120.070 120.200 -0.006 0.000 2.077 129 E HA -0.118 4.220 4.350 -0.020 0.000 0.193 129 E C 2.128 178.630 176.600 -0.162 0.000 0.989 129 E CA 0.967 57.364 56.400 -0.005 0.000 0.800 129 E CB -0.245 29.482 29.700 0.046 0.000 0.746 129 E HN 0.534 nan 8.360 nan 0.000 0.452 130 A N 0.769 123.498 122.820 -0.151 0.000 1.902 130 A HA -0.242 4.066 4.320 -0.020 0.000 0.217 130 A C 2.130 179.595 177.584 -0.197 0.000 1.181 130 A CA 1.721 53.636 52.037 -0.203 0.000 0.623 130 A CB -0.575 18.350 19.000 -0.126 0.000 0.818 130 A HN 0.262 nan 8.150 nan 0.000 0.443 131 Q N -0.133 119.592 119.800 -0.125 0.000 2.050 131 Q HA -0.016 4.312 4.340 -0.020 0.000 0.202 131 Q C 2.112 178.049 176.000 -0.105 0.000 0.980 131 Q CA 2.153 57.898 55.803 -0.096 0.000 0.840 131 Q CB -0.713 27.991 28.738 -0.056 0.000 0.898 131 Q HN 0.552 nan 8.270 nan 0.000 0.424 132 A N 0.290 123.054 122.820 -0.094 0.000 1.933 132 A HA -0.219 4.089 4.320 -0.020 0.000 0.218 132 A C 2.081 179.579 177.584 -0.142 0.000 1.175 132 A CA 1.823 53.842 52.037 -0.029 0.000 0.628 132 A CB -0.544 18.530 19.000 0.123 0.000 0.814 132 A HN 0.384 nan 8.150 nan 0.000 0.444 133 K N -0.125 119.975 120.400 -0.500 0.000 2.057 133 K HA -0.137 4.171 4.320 -0.020 0.000 0.207 133 K C 2.022 178.445 176.600 -0.295 0.000 1.049 133 K CA 1.666 57.517 56.287 -0.726 0.000 0.931 133 K CB -0.145 31.777 32.500 -0.962 0.000 0.714 133 K HN 0.453 nan 8.250 nan 0.000 0.440 134 K N 0.443 120.714 120.400 -0.214 0.000 2.103 134 K HA -0.162 4.146 4.320 -0.020 0.000 0.207 134 K C 1.594 178.151 176.600 -0.072 0.000 1.048 134 K CA 1.687 57.901 56.287 -0.121 0.000 0.930 134 K CB 0.019 32.461 32.500 -0.096 0.000 0.716 134 K HN 0.293 nan 8.250 nan 0.000 0.444 135 E N 0.657 120.822 120.200 -0.058 0.000 2.489 135 E HA -0.003 4.335 4.350 -0.020 0.000 0.193 135 E C -0.482 176.122 176.600 0.007 0.000 1.057 135 E CA -0.001 56.386 56.400 -0.021 0.000 0.866 135 E CB 0.173 29.863 29.700 -0.016 0.000 0.916 135 E HN 0.138 nan 8.360 nan 0.000 0.500 136 K N 0.907 121.320 120.400 0.022 0.000 3.077 136 K HA -0.197 4.111 4.320 -0.020 0.000 0.264 136 K C -0.485 176.170 176.600 0.091 0.000 1.008 136 K CA 0.275 56.613 56.287 0.086 0.000 0.740 136 K CB -1.725 30.809 32.500 0.056 0.000 1.273 136 K HN 0.271 nan 8.250 nan 0.000 0.477 137 L N 1.417 122.703 121.223 0.105 0.000 2.367 137 L HA 0.073 4.401 4.340 -0.020 0.000 0.275 137 L C 1.500 178.313 176.870 -0.096 0.000 1.129 137 L CA -0.056 54.796 54.840 0.020 0.000 0.839 137 L CB 0.489 42.555 42.059 0.012 0.000 1.133 137 L HN 0.371 nan 8.230 nan 0.000 0.453 138 N N 2.493 121.058 118.700 -0.225 0.000 1.366 138 N HA -0.383 4.345 4.740 -0.020 0.000 0.141 138 N C 1.258 176.257 175.510 -0.851 0.000 0.460 138 N CA 2.464 55.131 53.050 -0.638 0.000 1.090 138 N CB -0.683 37.322 38.487 -0.804 0.000 1.396 138 N HN 0.591 nan 8.380 nan 0.000 0.443 139 I N -0.040 119.859 120.570 -1.118 0.000 2.300 139 I HA -0.234 3.924 4.170 -0.020 0.000 0.252 139 I C 1.580 177.348 176.117 -0.583 0.000 1.119 139 I CA 1.601 62.390 61.300 -0.852 0.000 1.384 139 I CB -0.381 37.052 38.000 -0.946 0.000 1.062 139 I HN 0.403 nan 8.210 nan 0.000 0.426 140 W N 0.551 121.744 121.300 -0.178 0.000 3.438 140 W HA 0.166 4.816 4.660 -0.018 0.000 0.322 140 W C 1.404 177.888 176.519 -0.058 0.000 1.261 140 W CA -0.604 56.685 57.345 -0.093 0.000 1.788 140 W CB -0.282 29.123 29.460 -0.092 0.000 1.065 140 W HN -0.139 nan 8.180 nan 0.000 0.715 141 S N 0.000 115.754 115.700 0.091 0.000 2.498 141 S HA 0.000 4.458 4.470 -0.020 0.000 0.327 141 S CA 0.000 58.256 58.200 0.093 0.000 1.107 141 S CB 0.000 63.261 63.200 0.101 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517