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 1vq6_1_H DATA FIRST_RESID 1 DATA SEQUENCE KPASMYRDID KPAYTRREYI TGIPGSKIAQ HKMGRKQKDA DDYPVQISLI DATA SEQUENCE VEETVQLRHG SLEASRLSAN RHLIKELGEE GDYKMTLRKF PHQVLRENKX DATA SEQUENCE XXXXXXXXXX DGMRAAFGKI VGTAARVQAG EQLFTAYCNV EDAEHVKEAF DATA SEQUENCE RRAYNKITPS CRIDSSPAGN A 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.658 176.600 0.096 0.000 0.988 1 K CA 0.000 56.341 56.287 0.090 0.000 0.838 1 K CB 0.000 32.586 32.500 0.144 0.000 1.064 2 P HA 0.174 nan 4.420 nan 0.000 0.271 2 P C -0.010 177.347 177.300 0.094 0.000 1.218 2 P CA -0.327 62.807 63.100 0.057 0.000 0.780 2 P CB 0.709 32.420 31.700 0.019 0.000 0.901 3 A N 1.599 124.472 122.820 0.088 0.000 2.168 3 A HA -0.101 4.219 4.320 -0.000 0.000 0.215 3 A C 2.005 179.629 177.584 0.066 0.000 1.152 3 A CA 1.279 53.389 52.037 0.120 0.000 0.716 3 A CB -1.222 17.829 19.000 0.085 0.000 0.794 3 A HN 0.621 nan 8.150 nan 0.000 0.465 4 S N -0.332 115.376 115.700 0.014 0.000 2.440 4 S HA -0.164 4.306 4.470 -0.000 0.000 0.238 4 S C 1.735 176.275 174.600 -0.100 0.000 1.010 4 S CA 1.603 59.786 58.200 -0.029 0.000 0.972 4 S CB -0.598 62.583 63.200 -0.032 0.000 0.774 4 S HN 0.568 nan 8.310 nan 0.000 0.501 5 M N -0.668 118.825 119.600 -0.179 0.000 2.506 5 M HA 0.176 4.656 4.480 -0.000 0.000 0.260 5 M C 0.685 176.527 176.300 -0.764 0.000 1.104 5 M CA 1.026 56.023 55.300 -0.505 0.000 1.112 5 M CB -0.021 32.154 32.600 -0.708 0.000 1.401 5 M HN 0.418 nan 8.290 nan 0.000 0.473 6 Y N -1.528 118.774 120.300 0.003 0.000 2.590 6 Y HA 0.204 4.754 4.550 -0.000 0.000 0.263 6 Y C 1.944 177.851 175.900 0.011 0.000 1.069 6 Y CA -0.572 57.533 58.100 0.007 0.000 1.242 6 Y CB -0.020 38.450 38.460 0.018 0.000 1.357 6 Y HN 0.097 nan 8.280 nan 0.000 0.556 7 R N 0.574 121.145 120.500 0.117 0.000 2.241 7 R HA -0.042 4.298 4.340 -0.000 0.000 0.224 7 R C -0.736 175.595 176.300 0.052 0.000 1.101 7 R CA 1.129 57.276 56.100 0.078 0.000 0.995 7 R CB -0.434 29.895 30.300 0.049 0.000 0.870 7 R HN 0.126 nan 8.270 nan 0.000 0.463 8 D N 1.488 121.910 120.400 0.037 0.000 2.264 8 D HA 0.199 4.839 4.640 -0.000 0.000 0.249 8 D C 0.124 176.447 176.300 0.038 0.000 1.070 8 D CA -0.303 53.712 54.000 0.024 0.000 0.912 8 D CB 1.630 42.432 40.800 0.003 0.000 1.193 8 D HN 0.122 nan 8.370 nan 0.000 0.427 9 I N 2.103 122.693 120.570 0.032 0.000 2.373 9 I HA 0.007 4.177 4.170 -0.000 0.000 0.287 9 I C 0.878 177.012 176.117 0.029 0.000 1.124 9 I CA -0.145 61.178 61.300 0.039 0.000 1.273 9 I CB 0.029 38.052 38.000 0.038 0.000 1.578 9 I HN 0.294 nan 8.210 nan 0.000 0.572 10 D N 1.738 122.152 120.400 0.023 0.000 2.417 10 D HA 0.049 4.689 4.640 -0.000 0.000 0.207 10 D C 0.591 176.900 176.300 0.015 0.000 1.075 10 D CA -0.030 53.979 54.000 0.014 0.000 0.851 10 D CB 0.584 41.385 40.800 0.002 0.000 0.976 10 D HN 0.245 nan 8.370 nan 0.000 0.505 11 K N 1.106 121.519 120.400 0.022 0.000 2.090 11 K HA 0.440 4.760 4.320 -0.000 0.000 0.250 11 K C -2.347 174.276 176.600 0.039 0.000 1.004 11 K CA -1.561 54.737 56.287 0.018 0.000 0.919 11 K CB 0.670 33.174 32.500 0.006 0.000 1.045 11 K HN -0.082 nan 8.250 nan 0.000 0.471 12 P HA -0.019 nan 4.420 nan 0.000 0.271 12 P C -1.213 176.152 177.300 0.108 0.000 1.233 12 P CA -0.217 62.923 63.100 0.066 0.000 0.789 12 P CB 0.406 32.146 31.700 0.067 0.000 0.951 13 A N 1.402 124.292 122.820 0.115 0.000 2.450 13 A HA 0.213 4.533 4.320 -0.000 0.000 0.255 13 A C -0.993 176.730 177.584 0.232 0.000 1.096 13 A CA 0.269 52.390 52.037 0.141 0.000 0.778 13 A CB -0.769 18.289 19.000 0.096 0.000 1.031 13 A HN 0.531 nan 8.150 nan 0.000 0.494 14 Y N 3.134 123.477 120.300 0.072 0.000 2.749 14 Y HA 0.399 4.949 4.550 -0.000 0.000 0.343 14 Y C 0.984 176.936 175.900 0.086 0.000 1.015 14 Y CA -0.160 57.993 58.100 0.088 0.000 1.270 14 Y CB 1.249 39.763 38.460 0.091 0.000 1.097 14 Y HN 0.742 nan 8.280 nan 0.000 0.571 15 T N -0.706 113.827 114.554 -0.036 0.000 3.009 15 T HA 0.241 4.591 4.350 -0.000 0.000 0.267 15 T C 0.347 174.991 174.700 -0.092 0.000 0.942 15 T CA -0.340 61.721 62.100 -0.066 0.000 0.883 15 T CB 0.058 68.932 68.868 0.011 0.000 1.192 15 T HN 0.226 nan 8.240 nan 0.000 0.524 16 R N 2.960 123.428 120.500 -0.054 0.000 2.540 16 R HA 0.235 4.575 4.340 -0.000 0.000 0.317 16 R C 0.974 177.222 176.300 -0.087 0.000 1.233 16 R CA -0.106 55.995 56.100 0.002 0.000 1.003 16 R CB -0.536 29.918 30.300 0.257 0.000 1.034 16 R HN 0.522 nan 8.270 nan 0.000 0.483 17 R N 1.615 122.039 120.500 -0.128 0.000 2.328 17 R HA -0.102 4.238 4.340 -0.000 0.000 0.207 17 R C 1.128 177.311 176.300 -0.194 0.000 1.056 17 R CA 0.833 56.850 56.100 -0.139 0.000 1.016 17 R CB 0.251 30.490 30.300 -0.102 0.000 0.872 17 R HN 0.561 nan 8.270 nan 0.000 0.471 18 E N -0.201 119.788 120.200 -0.352 0.000 2.481 18 E HA -0.145 4.205 4.350 -0.000 0.000 0.195 18 E C 0.548 176.778 176.600 -0.618 0.000 1.047 18 E CA 0.951 57.036 56.400 -0.525 0.000 0.867 18 E CB 0.007 29.275 29.700 -0.720 0.000 0.858 18 E HN 0.537 nan 8.360 nan 0.000 0.513 19 Y N 0.228 120.507 120.300 -0.036 0.000 2.423 19 Y HA 0.384 4.934 4.550 -0.000 0.000 0.257 19 Y C 1.042 176.937 175.900 -0.008 0.000 1.087 19 Y CA -0.533 57.559 58.100 -0.014 0.000 1.258 19 Y CB 0.990 39.450 38.460 -0.000 0.000 1.237 19 Y HN -0.158 nan 8.280 nan 0.000 0.517 20 I N 1.525 122.118 120.570 0.038 0.000 2.377 20 I HA 0.352 4.522 4.170 -0.000 0.000 0.293 20 I C -0.121 175.994 176.117 -0.004 0.000 0.987 20 I CA -0.651 60.652 61.300 0.004 0.000 1.185 20 I CB 1.774 39.664 38.000 -0.184 0.000 1.341 20 I HN -0.014 nan 8.210 nan 0.000 0.455 21 T N 1.014 115.591 114.554 0.037 0.000 2.893 21 T HA 0.667 5.017 4.350 -0.000 0.000 0.291 21 T C 0.413 175.130 174.700 0.029 0.000 1.028 21 T CA -0.165 61.947 62.100 0.021 0.000 0.995 21 T CB 1.846 70.731 68.868 0.029 0.000 1.051 21 T HN 1.097 nan 8.240 nan 0.000 0.470 22 G N 2.125 110.933 108.800 0.012 0.000 2.204 22 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.244 22 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.244 22 G C -0.084 174.818 174.900 0.004 0.000 1.062 22 G CA -0.134 44.974 45.100 0.014 0.000 0.798 22 G HN 1.017 nan 8.290 nan 0.000 0.496 23 I N 1.136 121.698 120.570 -0.013 0.000 2.396 23 I HA 0.239 4.409 4.170 -0.000 0.000 0.289 23 I C -1.355 174.737 176.117 -0.042 0.000 1.056 23 I CA -1.941 59.338 61.300 -0.034 0.000 1.365 23 I CB 0.735 38.703 38.000 -0.052 0.000 1.407 23 I HN -0.057 nan 8.210 nan 0.000 0.509 24 P HA 0.058 nan 4.420 nan 0.000 0.266 24 P C 0.296 177.555 177.300 -0.068 0.000 1.195 24 P CA -0.145 62.926 63.100 -0.047 0.000 0.768 24 P CB 0.464 32.135 31.700 -0.048 0.000 0.838 25 G N 1.590 110.382 108.800 -0.015 0.000 2.554 25 G HA2 0.240 4.200 3.960 -0.000 0.000 0.238 25 G HA3 0.240 4.200 3.960 -0.000 0.000 0.238 25 G C 0.019 174.934 174.900 0.026 0.000 1.259 25 G CA -0.289 44.813 45.100 0.002 0.000 0.843 25 G HN 0.523 nan 8.290 nan 0.000 0.582 26 S N -0.163 115.564 115.700 0.046 0.000 2.565 26 S HA 0.162 4.632 4.470 -0.000 0.000 0.276 26 S C 1.337 176.083 174.600 0.243 0.000 1.326 26 S CA -0.477 57.828 58.200 0.176 0.000 1.045 26 S CB 0.755 64.021 63.200 0.111 0.000 0.918 26 S HN 0.555 nan 8.310 nan 0.000 0.505 27 K N 3.305 123.915 120.400 0.349 0.000 2.418 27 K HA 0.207 4.527 4.320 -0.000 0.000 0.195 27 K C 0.054 176.668 176.600 0.023 0.000 1.035 27 K CA 0.296 56.627 56.287 0.073 0.000 1.003 27 K CB -0.112 32.316 32.500 -0.120 0.000 0.793 27 K HN 0.638 nan 8.250 nan 0.000 0.494 28 I N 2.110 122.704 120.570 0.040 0.000 2.680 28 I HA -0.121 4.049 4.170 -0.000 0.000 0.286 28 I C 1.532 177.646 176.117 -0.005 0.000 1.144 28 I CA -0.381 60.898 61.300 -0.034 0.000 1.370 28 I CB 0.788 38.724 38.000 -0.107 0.000 1.420 28 I HN 0.167 nan 8.210 nan 0.000 0.540 29 A N 6.578 129.389 122.820 -0.015 0.000 1.865 29 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 29 A C 0.758 178.363 177.584 0.035 0.000 1.191 29 A CA 1.451 53.496 52.037 0.013 0.000 0.623 29 A CB -0.125 18.878 19.000 0.006 0.000 0.826 29 A HN 0.833 nan 8.150 nan 0.000 0.444 30 Q N -4.447 115.357 119.800 0.007 0.000 2.527 30 Q HA 0.571 4.911 4.340 -0.000 0.000 0.280 30 Q C -0.564 175.428 176.000 -0.013 0.000 0.977 30 Q CA -0.579 55.262 55.803 0.063 0.000 0.837 30 Q CB 0.992 29.773 28.738 0.073 0.000 1.454 30 Q HN 0.332 nan 8.270 nan 0.000 0.387 31 H N -0.059 119.016 119.070 0.009 0.000 2.476 31 H HA 0.262 4.818 4.556 -0.000 0.000 0.292 31 H C -0.409 174.965 175.328 0.077 0.000 1.019 31 H CA 0.482 56.519 56.048 -0.018 0.000 1.330 31 H CB 0.790 30.487 29.762 -0.109 0.000 1.451 31 H HN 0.242 nan 8.280 nan 0.000 0.535 32 K N 1.265 121.792 120.400 0.212 0.000 2.240 32 K HA 0.418 4.738 4.320 -0.000 0.000 0.271 32 K C -0.808 175.865 176.600 0.122 0.000 1.018 32 K CA -0.178 56.211 56.287 0.170 0.000 0.874 32 K CB 1.836 34.427 32.500 0.152 0.000 1.098 32 K HN 0.054 nan 8.250 nan 0.000 0.458 33 M N 0.478 120.153 119.600 0.126 0.000 2.819 33 M HA 0.508 4.988 4.480 -0.000 0.000 0.300 33 M C 0.718 177.025 176.300 0.011 0.000 1.237 33 M CA -0.366 54.987 55.300 0.089 0.000 0.813 33 M CB 1.868 34.552 32.600 0.141 0.000 1.755 33 M HN 0.832 nan 8.290 nan 0.000 0.484 34 G N 0.834 109.560 108.800 -0.123 0.000 2.498 34 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.251 34 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.251 34 G C -0.598 174.111 174.900 -0.319 0.000 1.170 34 G CA -0.487 44.275 45.100 -0.563 0.000 0.944 34 G HN 0.685 nan 8.290 nan 0.000 0.567 35 R N 1.524 121.858 120.500 -0.277 0.000 2.522 35 R HA 0.291 4.631 4.340 -0.000 0.000 0.290 35 R C 1.479 177.758 176.300 -0.036 0.000 1.216 35 R CA 0.274 56.307 56.100 -0.111 0.000 1.250 35 R CB 0.485 30.751 30.300 -0.057 0.000 1.143 35 R HN 0.680 nan 8.270 nan 0.000 0.553 36 K N 0.620 121.006 120.400 -0.024 0.000 2.555 36 K HA -0.114 4.206 4.320 -0.000 0.000 0.193 36 K C 0.888 177.495 176.600 0.012 0.000 1.032 36 K CA 0.957 57.249 56.287 0.008 0.000 1.004 36 K CB 0.312 32.826 32.500 0.023 0.000 0.804 36 K HN 0.424 nan 8.250 nan 0.000 0.496 37 Q N 0.832 120.635 119.800 0.005 0.000 2.354 37 Q HA 0.065 4.405 4.340 -0.000 0.000 0.203 37 Q C 0.341 176.347 176.000 0.009 0.000 0.933 37 Q CA 0.369 56.175 55.803 0.005 0.000 0.901 37 Q CB 0.348 29.085 28.738 -0.001 0.000 1.007 37 Q HN 0.254 nan 8.270 nan 0.000 0.495 38 K N 1.090 121.504 120.400 0.023 0.000 2.090 38 K HA 0.076 4.396 4.320 -0.000 0.000 0.250 38 K C -0.755 175.871 176.600 0.044 0.000 1.004 38 K CA -0.427 55.883 56.287 0.038 0.000 0.919 38 K CB 0.828 33.378 32.500 0.082 0.000 1.045 38 K HN -0.135 nan 8.250 nan 0.000 0.471 39 D N 1.056 121.475 120.400 0.032 0.000 2.229 39 D HA 0.152 4.792 4.640 -0.000 0.000 0.249 39 D C 0.437 176.740 176.300 0.005 0.000 1.027 39 D CA -0.214 53.784 54.000 -0.003 0.000 0.923 39 D CB 1.801 42.591 40.800 -0.018 0.000 1.174 39 D HN 0.647 nan 8.370 nan 0.000 0.443 40 A N 1.304 124.011 122.820 -0.190 0.000 2.121 40 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 40 A C 1.353 178.847 177.584 -0.151 0.000 1.154 40 A CA 1.065 52.784 52.037 -0.531 0.000 0.679 40 A CB -0.066 18.249 19.000 -1.140 0.000 0.795 40 A HN 0.434 nan 8.150 nan 0.000 0.458 41 D N 0.212 120.585 120.400 -0.045 0.000 2.347 41 D HA -0.060 4.580 4.640 -0.000 0.000 0.215 41 D C 0.285 176.609 176.300 0.040 0.000 0.976 41 D CA 0.563 54.576 54.000 0.022 0.000 0.884 41 D CB -0.148 40.656 40.800 0.005 0.000 0.915 41 D HN 0.367 nan 8.370 nan 0.000 0.526 42 D N -0.237 120.178 120.400 0.025 0.000 2.336 42 D HA -0.037 4.603 4.640 -0.000 0.000 0.229 42 D C -0.158 175.995 176.300 -0.245 0.000 1.061 42 D CA 0.328 54.260 54.000 -0.113 0.000 0.875 42 D CB 0.091 40.770 40.800 -0.202 0.000 0.904 42 D HN 0.277 nan 8.370 nan 0.000 0.525 43 Y N -0.570 119.751 120.300 0.036 0.000 2.429 43 Y HA 0.283 4.833 4.550 -0.000 0.000 0.342 43 Y C -1.462 174.497 175.900 0.099 0.000 1.004 43 Y CA -2.073 56.080 58.100 0.089 0.000 1.075 43 Y CB 1.721 40.281 38.460 0.167 0.000 1.214 43 Y HN -0.231 nan 8.280 nan 0.000 0.455 44 P HA 0.002 nan 4.420 nan 0.000 0.221 44 P C -0.588 176.813 177.300 0.167 0.000 1.155 44 P CA 0.787 63.979 63.100 0.153 0.000 0.812 44 P CB 0.551 32.313 31.700 0.103 0.000 0.801 45 V N 1.060 121.097 119.914 0.204 0.000 2.398 45 V HA 0.365 4.485 4.120 -0.000 0.000 0.286 45 V C -0.189 175.993 176.094 0.147 0.000 1.026 45 V CA -0.475 61.912 62.300 0.146 0.000 0.868 45 V CB 1.525 33.408 31.823 0.100 0.000 0.982 45 V HN -0.016 nan 8.190 nan 0.000 0.443 46 Q N 5.200 125.056 119.800 0.094 0.000 2.337 46 Q HA 0.587 4.927 4.340 -0.000 0.000 0.264 46 Q C -1.717 174.257 176.000 -0.043 0.000 1.007 46 Q CA -0.396 55.405 55.803 -0.005 0.000 0.727 46 Q CB 1.618 30.427 28.738 0.118 0.000 1.256 46 Q HN 0.782 nan 8.270 nan 0.000 0.467 47 I N 1.982 122.504 120.570 -0.080 0.000 2.433 47 I HA 0.443 4.613 4.170 -0.000 0.000 0.292 47 I C -0.323 175.931 176.117 0.229 0.000 1.001 47 I CA -0.603 60.730 61.300 0.056 0.000 1.119 47 I CB 2.236 40.263 38.000 0.045 0.000 1.289 47 I HN 0.457 nan 8.210 nan 0.000 0.438 48 S N 5.406 121.236 115.700 0.216 0.000 2.607 48 S HA 0.606 5.076 4.470 -0.000 0.000 0.303 48 S C -0.811 173.776 174.600 -0.022 0.000 1.086 48 S CA -0.597 57.686 58.200 0.138 0.000 0.995 48 S CB 2.215 65.433 63.200 0.030 0.000 1.084 48 S HN 0.415 nan 8.310 nan 0.000 0.507 49 L N 2.760 123.756 121.223 -0.379 0.000 2.264 49 L HA 0.585 4.925 4.340 -0.000 0.000 0.289 49 L C -1.287 175.495 176.870 -0.145 0.000 1.044 49 L CA -0.063 54.554 54.840 -0.372 0.000 0.807 49 L CB 0.106 41.794 42.059 -0.619 0.000 1.192 49 L HN 0.581 nan 8.230 nan 0.000 0.425 50 I N 5.807 126.334 120.570 -0.071 0.000 2.362 50 I HA 0.259 4.429 4.170 -0.000 0.000 0.289 50 I C -0.295 175.794 176.117 -0.047 0.000 0.994 50 I CA -0.951 60.320 61.300 -0.049 0.000 1.158 50 I CB 1.799 39.784 38.000 -0.025 0.000 1.315 50 I HN 0.242 nan 8.210 nan 0.000 0.451 51 V N 7.065 126.951 119.914 -0.048 0.000 2.521 51 V HA -0.000 4.120 4.120 -0.000 0.000 0.286 51 V C 1.244 177.315 176.094 -0.038 0.000 1.034 51 V CA 0.459 62.734 62.300 -0.043 0.000 1.045 51 V CB 0.825 32.624 31.823 -0.040 0.000 0.974 51 V HN 0.787 nan 8.190 nan 0.000 0.480 52 E N 3.555 123.728 120.200 -0.046 0.000 2.489 52 E HA 0.108 4.458 4.350 -0.000 0.000 0.193 52 E C 0.010 176.592 176.600 -0.030 0.000 1.057 52 E CA 0.249 56.625 56.400 -0.041 0.000 0.866 52 E CB 0.491 30.158 29.700 -0.056 0.000 0.916 52 E HN 0.730 nan 8.360 nan 0.000 0.500 53 E N 0.199 120.383 120.200 -0.026 0.000 2.308 53 E HA 0.206 4.556 4.350 -0.000 0.000 0.275 53 E C -1.201 175.393 176.600 -0.009 0.000 0.890 53 E CA -0.411 55.979 56.400 -0.017 0.000 0.754 53 E CB 2.120 31.810 29.700 -0.017 0.000 1.207 53 E HN -0.168 nan 8.360 nan 0.000 0.426 54 T N 2.124 116.676 114.554 -0.003 0.000 2.784 54 T HA 0.303 4.653 4.350 -0.000 0.000 0.291 54 T C 0.038 174.742 174.700 0.008 0.000 0.942 54 T CA -0.156 61.946 62.100 0.004 0.000 1.161 54 T CB -0.120 68.752 68.868 0.007 0.000 0.885 54 T HN 0.345 nan 8.240 nan 0.000 0.534 55 V N 1.549 121.470 119.914 0.012 0.000 3.130 55 V HA 0.632 4.752 4.120 -0.000 0.000 0.308 55 V C -1.617 174.495 176.094 0.031 0.000 1.413 55 V CA -1.302 61.011 62.300 0.020 0.000 1.053 55 V CB 2.253 34.085 31.823 0.016 0.000 1.075 55 V HN 0.609 nan 8.190 nan 0.000 0.465 56 Q N 1.080 120.906 119.800 0.044 0.000 2.333 56 Q HA 0.691 5.031 4.340 -0.000 0.000 0.268 56 Q C -1.581 174.451 176.000 0.054 0.000 1.007 56 Q CA -0.491 55.347 55.803 0.057 0.000 0.810 56 Q CB 2.357 31.147 28.738 0.086 0.000 1.264 56 Q HN 0.679 nan 8.270 nan 0.000 0.452 57 L N 3.098 124.343 121.223 0.036 0.000 2.298 57 L HA 0.519 4.859 4.340 -0.000 0.000 0.284 57 L C 0.157 177.048 176.870 0.035 0.000 1.013 57 L CA -0.795 54.061 54.840 0.028 0.000 0.824 57 L CB 1.038 43.095 42.059 -0.003 0.000 1.221 57 L HN 0.364 nan 8.230 nan 0.000 0.418 58 R N 2.041 122.571 120.500 0.049 0.000 2.590 58 R HA 0.029 4.369 4.340 -0.000 0.000 0.274 58 R C 1.334 177.692 176.300 0.097 0.000 1.061 58 R CA -0.477 55.671 56.100 0.081 0.000 1.081 58 R CB 0.576 30.912 30.300 0.059 0.000 0.984 58 R HN 0.661 nan 8.270 nan 0.000 0.448 59 H N 2.096 121.132 119.070 -0.057 0.000 2.466 59 H HA -0.123 4.433 4.556 -0.000 0.000 0.297 59 H C 1.530 176.829 175.328 -0.047 0.000 1.113 59 H CA 1.748 57.762 56.048 -0.057 0.000 1.273 59 H CB -0.514 29.218 29.762 -0.049 0.000 1.371 59 H HN 0.797 nan 8.280 nan 0.000 0.528 60 G N -0.074 108.443 108.800 -0.472 0.000 2.422 60 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.218 60 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.218 60 G C 1.853 176.658 174.900 -0.157 0.000 1.140 60 G CA 0.767 45.635 45.100 -0.386 0.000 0.775 60 G HN 0.504 nan 8.290 nan 0.000 0.545 61 S N 0.205 115.855 115.700 -0.083 0.000 2.362 61 S HA 0.060 4.529 4.470 -0.000 0.000 0.221 61 S C 2.303 176.898 174.600 -0.009 0.000 1.032 61 S CA 0.203 58.386 58.200 -0.028 0.000 0.973 61 S CB -0.144 63.056 63.200 0.001 0.000 0.849 61 S HN 0.123 nan 8.310 nan 0.000 0.465 62 L N 1.855 123.063 121.223 -0.025 0.000 1.997 62 L HA -0.161 4.179 4.340 -0.000 0.000 0.216 62 L C 2.625 179.500 176.870 0.009 0.000 1.074 62 L CA 1.974 56.797 54.840 -0.028 0.000 0.763 62 L CB -1.676 40.321 42.059 -0.104 0.000 0.890 62 L HN 0.338 nan 8.230 nan 0.000 0.434 63 E N 0.042 120.214 120.200 -0.046 0.000 2.058 63 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 63 E C 2.154 178.743 176.600 -0.018 0.000 0.997 63 E CA 1.675 58.048 56.400 -0.044 0.000 0.801 63 E CB -0.161 29.491 29.700 -0.079 0.000 0.746 63 E HN 0.356 nan 8.360 nan 0.000 0.450 64 A N 0.278 123.083 122.820 -0.026 0.000 1.877 64 A HA -0.203 4.117 4.320 -0.000 0.000 0.216 64 A C 2.459 180.041 177.584 -0.003 0.000 1.186 64 A CA 2.685 54.710 52.037 -0.020 0.000 0.620 64 A CB -1.102 17.883 19.000 -0.025 0.000 0.822 64 A HN 0.457 nan 8.150 nan 0.000 0.443 65 S N -0.811 114.911 115.700 0.036 0.000 2.406 65 S HA -0.111 4.359 4.470 -0.000 0.000 0.228 65 S C 2.068 176.663 174.600 -0.008 0.000 1.020 65 S CA 1.008 59.235 58.200 0.044 0.000 0.965 65 S CB -0.393 62.892 63.200 0.142 0.000 0.798 65 S HN 0.572 nan 8.310 nan 0.000 0.488 66 R N 0.525 121.093 120.500 0.113 0.000 2.062 66 R HA 0.034 4.374 4.340 -0.000 0.000 0.229 66 R C 2.340 178.602 176.300 -0.064 0.000 1.128 66 R CA 1.366 57.487 56.100 0.035 0.000 0.960 66 R CB -0.717 29.722 30.300 0.233 0.000 0.855 66 R HN 0.472 nan 8.270 nan 0.000 0.432 67 L N 1.246 122.456 121.223 -0.022 0.000 1.970 67 L HA -0.202 4.138 4.340 -0.000 0.000 0.212 67 L C 2.494 179.338 176.870 -0.044 0.000 1.071 67 L CA 2.561 57.384 54.840 -0.028 0.000 0.751 67 L CB -0.797 41.249 42.059 -0.022 0.000 0.889 67 L HN 0.333 nan 8.230 nan 0.000 0.432 68 S N -0.943 114.725 115.700 -0.054 0.000 2.442 68 S HA -0.123 4.347 4.470 -0.000 0.000 0.236 68 S C 1.934 176.485 174.600 -0.081 0.000 1.007 68 S CA 0.935 59.098 58.200 -0.062 0.000 0.965 68 S CB -0.675 62.483 63.200 -0.070 0.000 0.773 68 S HN 0.521 nan 8.310 nan 0.000 0.504 69 A N 2.326 125.071 122.820 -0.126 0.000 1.861 69 A HA 0.082 4.402 4.320 -0.000 0.000 0.212 69 A C 2.234 179.754 177.584 -0.107 0.000 1.199 69 A CA 1.027 52.974 52.037 -0.150 0.000 0.613 69 A CB -1.039 17.793 19.000 -0.280 0.000 0.846 69 A HN 0.651 nan 8.150 nan 0.000 0.446 70 N N -0.496 118.144 118.700 -0.100 0.000 2.166 70 N HA -0.171 4.569 4.740 -0.000 0.000 0.186 70 N C 2.032 177.526 175.510 -0.027 0.000 1.019 70 N CA 0.999 54.021 53.050 -0.046 0.000 0.856 70 N CB -0.171 38.326 38.487 0.017 0.000 0.993 70 N HN 0.446 nan 8.380 nan 0.000 0.426 71 R N -0.270 120.220 120.500 -0.018 0.000 2.127 71 R HA -0.197 4.143 4.340 -0.000 0.000 0.238 71 R C 2.124 178.416 176.300 -0.013 0.000 1.134 71 R CA 1.516 57.610 56.100 -0.009 0.000 0.975 71 R CB -0.294 30.002 30.300 -0.006 0.000 0.865 71 R HN 0.386 nan 8.270 nan 0.000 0.447 72 H N 0.352 119.353 119.070 -0.115 0.000 2.326 72 H HA -0.028 4.528 4.556 -0.000 0.000 0.301 72 H C 1.988 177.209 175.328 -0.178 0.000 1.081 72 H CA 1.856 57.825 56.048 -0.133 0.000 1.334 72 H CB -0.265 29.411 29.762 -0.143 0.000 1.385 72 H HN 0.084 nan 8.280 nan 0.000 0.504 73 L N -0.103 120.967 121.223 -0.254 0.000 1.971 73 L HA -0.221 4.119 4.340 -0.000 0.000 0.215 73 L C 2.589 179.272 176.870 -0.313 0.000 1.072 73 L CA 1.719 56.288 54.840 -0.451 0.000 0.758 73 L CB -0.607 41.024 42.059 -0.713 0.000 0.889 73 L HN 0.345 nan 8.230 nan 0.000 0.433 74 I N 0.016 120.515 120.570 -0.118 0.000 2.185 74 I HA -0.386 3.784 4.170 -0.000 0.000 0.246 74 I C 2.741 178.799 176.117 -0.098 0.000 1.088 74 I CA 1.669 62.959 61.300 -0.016 0.000 1.347 74 I CB -0.336 37.675 38.000 0.019 0.000 1.041 74 I HN 0.324 nan 8.210 nan 0.000 0.415 75 K N 0.438 120.738 120.400 -0.166 0.000 2.148 75 K HA -0.164 4.156 4.320 -0.000 0.000 0.204 75 K C 1.830 178.271 176.600 -0.265 0.000 1.050 75 K CA 1.178 57.355 56.287 -0.183 0.000 0.942 75 K CB 0.202 32.601 32.500 -0.169 0.000 0.724 75 K HN 0.255 nan 8.250 nan 0.000 0.446 76 E N 0.194 120.142 120.200 -0.421 0.000 2.201 76 E HA 0.029 4.379 4.350 -0.000 0.000 0.193 76 E C 1.302 177.650 176.600 -0.420 0.000 0.957 76 E CA 0.537 56.615 56.400 -0.537 0.000 0.858 76 E CB 0.423 29.557 29.700 -0.944 0.000 0.816 76 E HN 0.311 nan 8.360 nan 0.000 0.475 77 L N 0.532 121.574 121.223 -0.303 0.000 2.872 77 L HA 0.356 4.696 4.340 -0.000 0.000 0.245 77 L C 0.634 177.495 176.870 -0.014 0.000 1.211 77 L CA -0.228 54.535 54.840 -0.129 0.000 1.013 77 L CB -0.141 41.894 42.059 -0.041 0.000 1.326 77 L HN 0.014 nan 8.230 nan 0.000 0.525 78 G N 0.995 109.764 108.800 -0.051 0.000 2.825 78 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.684 78 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.684 78 G C 0.520 175.439 174.900 0.031 0.000 1.528 78 G CA -0.188 44.904 45.100 -0.014 0.000 0.963 78 G HN 0.502 nan 8.290 nan 0.000 0.577 79 E N 0.501 120.710 120.200 0.015 0.000 2.331 79 E HA -0.114 4.236 4.350 -0.000 0.000 0.199 79 E C 1.248 177.859 176.600 0.017 0.000 1.008 79 E CA 1.542 57.956 56.400 0.023 0.000 0.843 79 E CB 0.105 29.808 29.700 0.005 0.000 0.761 79 E HN 0.722 nan 8.360 nan 0.000 0.507 80 E N 0.345 120.551 120.200 0.011 0.000 3.306 80 E HA 0.181 4.531 4.350 -0.000 0.000 0.197 80 E C 0.103 176.697 176.600 -0.009 0.000 0.980 80 E CA -0.441 55.945 56.400 -0.024 0.000 1.259 80 E CB 1.159 30.846 29.700 -0.022 0.000 1.112 80 E HN 0.081 nan 8.360 nan 0.000 0.458 81 G N 0.986 109.826 108.800 0.067 0.000 2.630 81 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.236 81 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.236 81 G C -0.204 174.762 174.900 0.111 0.000 1.248 81 G CA -0.250 44.939 45.100 0.149 0.000 0.844 81 G HN 0.116 nan 8.290 nan 0.000 0.588 82 D N 0.306 120.812 120.400 0.177 0.000 2.416 82 D HA 0.406 5.046 4.640 -0.000 0.000 0.240 82 D C -0.397 176.156 176.300 0.422 0.000 1.250 82 D CA 0.236 54.365 54.000 0.216 0.000 0.967 82 D CB -0.456 40.449 40.800 0.175 0.000 1.059 82 D HN 0.429 nan 8.370 nan 0.000 0.512 83 Y N -0.474 119.955 120.300 0.215 0.000 2.774 83 Y HA 0.413 4.963 4.550 -0.000 0.000 0.346 83 Y C -2.098 173.768 175.900 -0.058 0.000 1.222 83 Y CA -1.468 56.625 58.100 -0.011 0.000 1.088 83 Y CB 0.739 39.171 38.460 -0.047 0.000 1.354 83 Y HN 0.113 nan 8.280 nan 0.000 0.455 84 K N 2.555 122.951 120.400 -0.007 0.000 2.589 84 K HA 0.567 4.887 4.320 -0.000 0.000 0.253 84 K C -2.073 174.699 176.600 0.286 0.000 0.974 84 K CA -0.844 55.469 56.287 0.044 0.000 0.835 84 K CB 2.353 34.843 32.500 -0.018 0.000 1.272 84 K HN 0.972 nan 8.250 nan 0.000 0.444 85 M N 2.250 122.037 119.600 0.313 0.000 2.436 85 M HA 0.419 4.899 4.480 -0.000 0.000 0.331 85 M C -1.352 175.124 176.300 0.293 0.000 1.135 85 M CA -0.054 55.419 55.300 0.288 0.000 0.987 85 M CB 2.390 35.135 32.600 0.241 0.000 1.687 85 M HN 0.788 nan 8.290 nan 0.000 0.445 86 T N 4.542 119.292 114.554 0.328 0.000 2.861 86 T HA 0.481 4.831 4.350 -0.000 0.000 0.287 86 T C -1.371 173.512 174.700 0.305 0.000 1.003 86 T CA -0.593 61.689 62.100 0.304 0.000 0.977 86 T CB 1.538 70.586 68.868 0.300 0.000 0.996 86 T HN 0.601 nan 8.240 nan 0.000 0.448 87 L N 4.756 126.105 121.223 0.211 0.000 2.272 87 L HA 0.421 4.761 4.340 -0.000 0.000 0.284 87 L C 1.484 178.380 176.870 0.043 0.000 1.045 87 L CA -0.374 54.441 54.840 -0.042 0.000 0.842 87 L CB 0.336 42.254 42.059 -0.235 0.000 1.224 87 L HN 0.596 nan 8.230 nan 0.000 0.430 88 R N 2.018 122.520 120.500 0.003 0.000 2.275 88 R HA 0.138 4.478 4.340 -0.000 0.000 0.199 88 R C -0.172 176.216 176.300 0.147 0.000 0.989 88 R CA 0.107 56.276 56.100 0.114 0.000 1.016 88 R CB -0.194 30.164 30.300 0.096 0.000 0.918 88 R HN 0.338 nan 8.270 nan 0.000 0.473 89 K N 1.322 121.724 120.400 0.003 0.000 2.138 89 K HA 0.355 4.675 4.320 -0.000 0.000 0.263 89 K C -0.899 175.697 176.600 -0.006 0.000 0.965 89 K CA -0.673 55.653 56.287 0.064 0.000 0.868 89 K CB 1.024 33.502 32.500 -0.035 0.000 1.083 89 K HN -0.134 nan 8.250 nan 0.000 0.443 90 F N 2.457 122.385 119.950 -0.037 0.000 2.508 90 F HA 0.302 4.829 4.527 -0.000 0.000 0.325 90 F C -1.690 173.903 175.800 -0.345 0.000 1.090 90 F CA -2.387 55.504 58.000 -0.182 0.000 0.945 90 F CB 1.732 40.483 39.000 -0.414 0.000 1.156 90 F HN 0.287 nan 8.300 nan 0.000 0.463 91 P HA 0.072 nan 4.420 nan 0.000 0.249 91 P C 0.175 177.392 177.300 -0.138 0.000 1.737 91 P CA 0.240 63.284 63.100 -0.093 0.000 1.128 91 P CB -0.067 31.613 31.700 -0.034 0.000 1.942 92 H N 0.292 119.405 119.070 0.072 0.000 2.436 92 H HA -0.017 4.539 4.556 -0.000 0.000 0.294 92 H C 0.938 176.275 175.328 0.016 0.000 1.048 92 H CA 0.697 56.766 56.048 0.035 0.000 1.353 92 H CB 0.026 29.807 29.762 0.033 0.000 1.414 92 H HN 0.363 nan 8.280 nan 0.000 0.536 93 Q N 2.127 122.014 119.800 0.145 0.000 2.262 93 Q HA 0.129 4.469 4.340 -0.000 0.000 0.272 93 Q C -0.737 175.312 176.000 0.082 0.000 1.076 93 Q CA -0.062 55.813 55.803 0.121 0.000 0.905 93 Q CB 0.348 29.158 28.738 0.121 0.000 1.182 93 Q HN -0.029 nan 8.270 nan 0.000 0.390 94 V N 6.166 126.142 119.914 0.103 0.000 2.686 94 V HA 0.250 4.370 4.120 -0.000 0.000 0.295 94 V C 0.224 176.433 176.094 0.192 0.000 1.055 94 V CA -0.349 62.005 62.300 0.091 0.000 1.050 94 V CB 0.746 32.577 31.823 0.014 0.000 0.984 94 V HN 0.708 nan 8.190 nan 0.000 0.482 95 L N 5.486 126.740 121.223 0.052 0.000 2.334 95 L HA 0.699 5.039 4.340 -0.000 0.000 0.276 95 L C 0.046 176.926 176.870 0.016 0.000 1.014 95 L CA -0.720 54.120 54.840 0.000 0.000 0.815 95 L CB 1.688 43.564 42.059 -0.305 0.000 1.268 95 L HN 0.610 nan 8.230 nan 0.000 0.428 96 R N 1.077 121.607 120.500 0.050 0.000 2.902 96 R HA 0.733 5.073 4.340 -0.000 0.000 0.258 96 R C -1.119 175.235 176.300 0.090 0.000 1.071 96 R CA -0.965 55.127 56.100 -0.013 0.000 1.024 96 R CB 2.260 32.413 30.300 -0.245 0.000 1.184 96 R HN 0.579 nan 8.270 nan 0.000 0.492 97 E N 1.050 121.262 120.200 0.020 0.000 2.311 97 E HA 0.091 4.441 4.350 -0.000 0.000 0.281 97 E C -1.636 174.958 176.600 -0.010 0.000 0.905 97 E CA -0.633 55.794 56.400 0.046 0.000 0.778 97 E CB 1.435 31.202 29.700 0.110 0.000 1.240 97 E HN 0.487 nan 8.360 nan 0.000 0.410 98 N N 4.511 123.194 118.700 -0.028 0.000 2.508 98 N HA 0.098 4.838 4.740 -0.000 0.000 0.253 98 N C -1.012 174.498 175.510 0.000 0.000 1.145 98 N CA 0.011 53.048 53.050 -0.021 0.000 0.973 98 N CB 0.287 38.758 38.487 -0.026 0.000 1.305 98 N HN 0.467 nan 8.380 nan 0.000 0.506 112 G N 1.351 110.157 108.800 0.011 0.000 2.573 112 G HA2 0.139 4.099 3.960 -0.000 0.000 0.178 112 G HA3 0.139 4.099 3.960 -0.000 0.000 0.178 112 G C 0.707 175.612 174.900 0.008 0.000 1.706 112 G CA -0.013 45.091 45.100 0.008 0.000 0.760 112 G HN 0.392 nan 8.290 nan 0.000 0.778 113 M N 1.288 120.893 119.600 0.008 0.000 2.428 113 M HA 0.350 4.830 4.480 -0.000 0.000 0.239 113 M C 1.057 177.367 176.300 0.018 0.000 1.121 113 M CA -0.244 55.062 55.300 0.010 0.000 1.019 113 M CB -0.269 32.334 32.600 0.005 0.000 1.485 113 M HN 0.265 nan 8.290 nan 0.000 0.484 114 R N 1.187 121.697 120.500 0.018 0.000 2.491 114 R HA 0.338 4.678 4.340 -0.000 0.000 0.283 114 R C 0.371 176.690 176.300 0.032 0.000 1.072 114 R CA 0.720 56.833 56.100 0.021 0.000 1.048 114 R CB 0.411 30.721 30.300 0.017 0.000 0.983 114 R HN 0.284 nan 8.270 nan 0.000 0.450 115 A N 3.081 125.924 122.820 0.038 0.000 2.415 115 A HA -0.233 4.087 4.320 -0.000 0.000 0.292 115 A C 0.953 178.583 177.584 0.077 0.000 1.452 115 A CA 1.037 53.109 52.037 0.057 0.000 0.750 115 A CB -1.692 17.337 19.000 0.049 0.000 1.099 115 A HN 1.000 nan 8.150 nan 0.000 0.391 116 A N -0.052 122.815 122.820 0.078 0.000 2.238 116 A HA 0.425 4.745 4.320 -0.000 0.000 0.208 116 A C 0.533 178.170 177.584 0.088 0.000 1.177 116 A CA 0.363 52.439 52.037 0.065 0.000 0.804 116 A CB -0.155 18.866 19.000 0.036 0.000 0.823 116 A HN 1.550 nan 8.150 nan 0.000 0.482 117 F N 1.971 121.916 119.950 -0.009 0.000 2.546 117 F HA 0.369 4.896 4.527 -0.000 0.000 0.388 117 F C 1.202 177.003 175.800 0.001 0.000 1.051 117 F CA -0.181 57.809 58.000 -0.016 0.000 1.130 117 F CB -0.056 38.936 39.000 -0.014 0.000 1.044 117 F HN 0.175 nan 8.300 nan 0.000 0.553 118 G N 6.133 114.718 108.800 -0.359 0.000 2.664 118 G HA2 0.171 4.131 3.960 -0.000 0.000 0.242 118 G HA3 0.171 4.131 3.960 -0.000 0.000 0.242 118 G C -0.693 174.109 174.900 -0.164 0.000 1.225 118 G CA -0.820 44.151 45.100 -0.214 0.000 0.849 118 G HN 0.855 nan 8.290 nan 0.000 0.581 119 K N -0.064 120.314 120.400 -0.036 0.000 2.118 119 K HA 0.449 4.769 4.320 -0.000 0.000 0.264 119 K C -0.213 176.397 176.600 0.016 0.000 1.000 119 K CA -0.810 55.491 56.287 0.024 0.000 0.929 119 K CB 1.401 33.926 32.500 0.042 0.000 1.021 119 K HN 0.294 nan 8.250 nan 0.000 0.463 120 I N 2.847 123.449 120.570 0.053 0.000 2.587 120 I HA -0.102 4.068 4.170 -0.000 0.000 0.284 120 I C 1.004 177.131 176.117 0.016 0.000 1.134 120 I CA -0.205 61.125 61.300 0.050 0.000 1.410 120 I CB 0.898 38.940 38.000 0.070 0.000 1.392 120 I HN 0.651 nan 8.210 nan 0.000 0.545 121 V N 2.432 122.339 119.914 -0.011 0.000 3.548 121 V HA 0.699 4.819 4.120 -0.000 0.000 0.279 121 V C 0.608 176.658 176.094 -0.075 0.000 1.446 121 V CA 0.554 62.837 62.300 -0.030 0.000 1.023 121 V CB -0.035 31.778 31.823 -0.017 0.000 0.820 121 V HN 0.912 nan 8.190 nan 0.000 0.438 122 G N 0.388 109.116 108.800 -0.121 0.000 2.335 122 G HA2 0.530 4.490 3.960 -0.000 0.000 0.291 122 G HA3 0.530 4.490 3.960 -0.000 0.000 0.291 122 G C -0.753 174.010 174.900 -0.228 0.000 1.261 122 G CA 0.310 45.296 45.100 -0.191 0.000 0.871 122 G HN 0.895 nan 8.290 nan 0.000 0.491 123 T N -2.702 111.654 114.554 -0.329 0.000 2.883 123 T HA 0.988 5.338 4.350 -0.000 0.000 0.296 123 T C -0.362 174.276 174.700 -0.102 0.000 1.117 123 T CA 0.118 62.089 62.100 -0.215 0.000 1.006 123 T CB 1.764 70.480 68.868 -0.253 0.000 1.191 123 T HN 2.418 nan 8.240 nan 0.000 0.508 124 A N 0.311 123.112 122.820 -0.032 0.000 2.610 124 A HA 0.932 5.252 4.320 -0.000 0.000 0.291 124 A C -0.973 176.629 177.584 0.029 0.000 1.086 124 A CA -0.716 51.332 52.037 0.018 0.000 0.677 124 A CB 1.076 20.095 19.000 0.030 0.000 1.278 124 A HN 1.726 nan 8.150 nan 0.000 0.414 125 A N 0.921 123.757 122.820 0.028 0.000 2.304 125 A HA 0.710 5.030 4.320 -0.000 0.000 0.323 125 A C -0.080 177.533 177.584 0.048 0.000 1.195 125 A CA -0.602 51.459 52.037 0.039 0.000 0.826 125 A CB 0.520 19.524 19.000 0.007 0.000 1.184 125 A HN 0.699 nan 8.150 nan 0.000 0.496 126 R N 1.654 122.198 120.500 0.072 0.000 2.216 126 R HA 0.431 4.771 4.340 -0.000 0.000 0.332 126 R C -1.190 175.137 176.300 0.045 0.000 1.056 126 R CA -0.229 55.907 56.100 0.060 0.000 0.901 126 R CB 1.083 31.426 30.300 0.071 0.000 1.039 126 R HN 0.442 nan 8.270 nan 0.000 0.456 127 V N 4.523 124.452 119.914 0.024 0.000 2.378 127 V HA 0.135 4.255 4.120 -0.000 0.000 0.288 127 V C 0.012 176.111 176.094 0.008 0.000 1.016 127 V CA -0.956 61.349 62.300 0.009 0.000 0.840 127 V CB 1.618 33.431 31.823 -0.017 0.000 0.994 127 V HN 0.596 nan 8.190 nan 0.000 0.431 128 Q N 2.710 122.516 119.800 0.010 0.000 2.327 128 Q HA 0.503 4.843 4.340 -0.000 0.000 0.254 128 Q C 0.451 176.451 176.000 -0.001 0.000 0.952 128 Q CA -0.151 55.657 55.803 0.008 0.000 0.884 128 Q CB 1.520 30.265 28.738 0.012 0.000 1.224 128 Q HN 0.890 nan 8.270 nan 0.000 0.422 129 A N 0.866 123.684 122.820 -0.003 0.000 2.531 129 A HA 0.394 4.714 4.320 -0.000 0.000 0.236 129 A C 1.245 178.824 177.584 -0.007 0.000 1.062 129 A CA 0.913 52.944 52.037 -0.009 0.000 0.760 129 A CB -0.363 18.632 19.000 -0.009 0.000 0.995 129 A HN 1.012 nan 8.150 nan 0.000 0.501 130 G N 1.087 109.880 108.800 -0.012 0.000 2.217 130 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.246 130 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.246 130 G C 0.159 175.055 174.900 -0.007 0.000 0.990 130 G CA 0.500 45.595 45.100 -0.008 0.000 0.627 130 G HN 0.880 nan 8.290 nan 0.000 0.522 131 E N 0.761 120.955 120.200 -0.010 0.000 2.371 131 E HA 0.424 4.774 4.350 -0.000 0.000 0.257 131 E C 0.406 176.991 176.600 -0.025 0.000 1.134 131 E CA -0.169 56.225 56.400 -0.010 0.000 0.919 131 E CB 0.266 29.962 29.700 -0.008 0.000 1.025 131 E HN 0.627 nan 8.360 nan 0.000 0.438 132 Q N 1.515 121.301 119.800 -0.024 0.000 2.340 132 Q HA 0.211 4.551 4.340 -0.000 0.000 0.259 132 Q C 0.132 176.081 176.000 -0.085 0.000 0.964 132 Q CA -0.351 55.425 55.803 -0.044 0.000 0.900 132 Q CB 1.539 30.270 28.738 -0.013 0.000 1.228 132 Q HN 0.405 nan 8.270 nan 0.000 0.449 133 L N 2.218 123.350 121.223 -0.152 0.000 2.049 133 L HA 0.267 4.607 4.340 -0.000 0.000 0.203 133 L C -0.405 176.195 176.870 -0.450 0.000 1.074 133 L CA 1.639 56.292 54.840 -0.312 0.000 0.749 133 L CB 0.274 42.120 42.059 -0.354 0.000 0.907 133 L HN 0.619 nan 8.230 nan 0.000 0.439 134 F N -1.245 118.580 119.950 -0.208 0.000 2.538 134 F HA 0.543 5.070 4.527 -0.000 0.000 0.325 134 F C -0.091 175.628 175.800 -0.137 0.000 1.066 134 F CA -0.740 57.147 58.000 -0.188 0.000 0.946 134 F CB 1.949 40.738 39.000 -0.352 0.000 1.199 134 F HN -0.408 nan 8.300 nan 0.000 0.473 135 T N 1.769 116.480 114.554 0.263 0.000 3.143 135 T HA 0.638 4.988 4.350 -0.000 0.000 0.312 135 T C -0.888 173.816 174.700 0.006 0.000 0.986 135 T CA -0.610 61.555 62.100 0.109 0.000 1.024 135 T CB 1.233 70.099 68.868 -0.003 0.000 1.030 135 T HN 0.738 nan 8.240 nan 0.000 0.448 136 A N 3.011 125.804 122.820 -0.046 0.000 2.299 136 A HA 0.939 5.259 4.320 -0.000 0.000 0.332 136 A C -1.627 175.597 177.584 -0.601 0.000 1.131 136 A CA -0.662 51.251 52.037 -0.207 0.000 0.844 136 A CB 0.910 19.763 19.000 -0.246 0.000 1.251 136 A HN 0.799 nan 8.150 nan 0.000 0.486 137 Y N -0.538 119.672 120.300 -0.150 0.000 2.354 137 Y HA 0.515 5.065 4.550 -0.000 0.000 0.330 137 Y C 0.251 175.829 175.900 -0.536 0.000 1.011 137 Y CA -0.633 57.264 58.100 -0.339 0.000 1.099 137 Y CB 1.977 40.131 38.460 -0.510 0.000 1.179 137 Y HN 1.047 nan 8.280 nan 0.000 0.442 138 C N 0.231 119.514 119.300 -0.029 0.000 3.323 138 C HA 0.630 5.090 4.460 -0.000 0.000 0.324 138 C C -1.144 174.080 174.990 0.390 0.000 1.428 138 C CA -1.164 57.975 59.018 0.203 0.000 1.368 138 C CB 1.541 29.329 27.740 0.080 0.000 1.731 138 C HN 0.774 nan 8.230 nan 0.000 0.455 139 N N 0.740 119.639 118.700 0.331 0.000 2.524 139 N HA 0.289 5.029 4.740 -0.000 0.000 0.283 139 N C 1.315 176.902 175.510 0.127 0.000 1.142 139 N CA -0.372 52.803 53.050 0.209 0.000 0.984 139 N CB 1.622 40.199 38.487 0.150 0.000 1.155 139 N HN 0.660 nan 8.380 nan 0.000 0.467 140 V N 1.328 121.298 119.914 0.092 0.000 2.613 140 V HA -0.242 3.878 4.120 -0.000 0.000 0.259 140 V C 1.497 177.614 176.094 0.040 0.000 1.099 140 V CA 1.728 64.062 62.300 0.057 0.000 1.115 140 V CB -0.596 31.254 31.823 0.044 0.000 0.686 140 V HN 0.654 nan 8.190 nan 0.000 0.481 141 E N -0.569 119.662 120.200 0.052 0.000 2.445 141 E HA -0.020 4.330 4.350 -0.000 0.000 0.189 141 E C 0.618 177.256 176.600 0.063 0.000 1.069 141 E CA 0.126 56.552 56.400 0.043 0.000 0.871 141 E CB 0.129 29.858 29.700 0.049 0.000 0.991 141 E HN 0.622 nan 8.360 nan 0.000 0.481 142 D N -0.615 119.825 120.400 0.067 0.000 2.514 142 D HA 0.126 4.766 4.640 -0.000 0.000 0.225 142 D C 1.565 177.865 176.300 0.000 0.000 1.159 142 D CA 0.131 54.193 54.000 0.104 0.000 0.823 142 D CB 0.453 41.320 40.800 0.110 0.000 1.097 142 D HN 0.078 nan 8.370 nan 0.000 0.519 143 A N 1.456 124.257 122.820 -0.032 0.000 1.927 143 A HA -0.241 4.079 4.320 -0.000 0.000 0.220 143 A C 1.904 179.417 177.584 -0.118 0.000 1.185 143 A CA 1.448 53.443 52.037 -0.071 0.000 0.639 143 A CB -0.256 18.718 19.000 -0.042 0.000 0.820 143 A HN 0.016 nan 8.150 nan 0.000 0.451 144 E N -0.671 119.430 120.200 -0.165 0.000 2.338 144 E HA -0.132 4.218 4.350 -0.000 0.000 0.197 144 E C 1.698 178.158 176.600 -0.233 0.000 1.007 144 E CA 0.833 57.106 56.400 -0.212 0.000 0.849 144 E CB -0.373 29.172 29.700 -0.260 0.000 0.774 144 E HN 0.775 nan 8.360 nan 0.000 0.506 145 H N -0.399 118.619 119.070 -0.088 0.000 2.355 145 H HA 0.030 4.586 4.556 -0.000 0.000 0.303 145 H C 2.234 177.474 175.328 -0.147 0.000 1.061 145 H CA 0.938 56.937 56.048 -0.082 0.000 1.368 145 H CB -0.472 29.200 29.762 -0.151 0.000 1.412 145 H HN 0.026 nan 8.280 nan 0.000 0.523 146 V N 1.663 121.487 119.914 -0.151 0.000 2.594 146 V HA -0.206 3.914 4.120 -0.000 0.000 0.253 146 V C 1.918 177.705 176.094 -0.512 0.000 1.069 146 V CA 1.720 63.762 62.300 -0.429 0.000 1.082 146 V CB -0.296 31.229 31.823 -0.496 0.000 0.680 146 V HN 0.262 nan 8.190 nan 0.000 0.469 147 K N -0.358 119.881 120.400 -0.268 0.000 2.155 147 K HA -0.161 4.159 4.320 -0.000 0.000 0.203 147 K C 2.102 178.637 176.600 -0.109 0.000 1.052 147 K CA 1.506 57.704 56.287 -0.148 0.000 0.948 147 K CB -0.054 32.402 32.500 -0.073 0.000 0.728 147 K HN 0.475 nan 8.250 nan 0.000 0.448 148 E N 1.017 121.143 120.200 -0.123 0.000 2.158 148 E HA -0.047 4.303 4.350 -0.000 0.000 0.191 148 E C 1.668 178.097 176.600 -0.284 0.000 0.982 148 E CA 1.042 57.335 56.400 -0.178 0.000 0.823 148 E CB -0.008 29.614 29.700 -0.128 0.000 0.766 148 E HN 0.253 nan 8.360 nan 0.000 0.468 149 A N 0.115 122.818 122.820 -0.195 0.000 1.877 149 A HA -0.116 4.204 4.320 -0.000 0.000 0.216 149 A C 2.220 179.744 177.584 -0.100 0.000 1.186 149 A CA 1.252 53.181 52.037 -0.180 0.000 0.620 149 A CB -1.010 17.886 19.000 -0.173 0.000 0.822 149 A HN 0.427 nan 8.150 nan 0.000 0.443 150 F N -0.758 119.052 119.950 -0.235 0.000 2.171 150 F HA -0.167 4.360 4.527 -0.000 0.000 0.300 150 F C 2.720 178.324 175.800 -0.327 0.000 1.090 150 F CA 1.095 58.966 58.000 -0.215 0.000 1.293 150 F CB -0.094 38.853 39.000 -0.088 0.000 1.013 150 F HN 0.224 nan 8.300 nan 0.000 0.486 151 R N 1.035 121.396 120.500 -0.231 0.000 2.081 151 R HA -0.146 4.194 4.340 -0.000 0.000 0.235 151 R C 2.250 178.027 176.300 -0.872 0.000 1.131 151 R CA 1.228 56.864 56.100 -0.772 0.000 0.960 151 R CB -0.172 29.882 30.300 -0.410 0.000 0.856 151 R HN 0.236 nan 8.270 nan 0.000 0.436 152 R N -0.296 119.927 120.500 -0.462 0.000 2.092 152 R HA -0.055 4.285 4.340 -0.000 0.000 0.231 152 R C 2.274 178.415 176.300 -0.264 0.000 1.119 152 R CA 1.197 57.092 56.100 -0.343 0.000 0.970 152 R CB -0.263 29.868 30.300 -0.281 0.000 0.864 152 R HN 0.228 nan 8.270 nan 0.000 0.440 153 A N 1.435 124.120 122.820 -0.225 0.000 1.930 153 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 153 A C 1.894 179.484 177.584 0.010 0.000 1.175 153 A CA 1.238 53.208 52.037 -0.112 0.000 0.627 153 A CB -0.657 18.241 19.000 -0.170 0.000 0.815 153 A HN 0.553 nan 8.150 nan 0.000 0.443 154 Y N -0.774 119.528 120.300 0.003 0.000 2.632 154 Y HA 0.164 4.714 4.550 -0.000 0.000 0.301 154 Y C 1.279 177.180 175.900 0.001 0.000 1.172 154 Y CA 0.096 58.200 58.100 0.007 0.000 1.328 154 Y CB -1.019 37.440 38.460 -0.003 0.000 1.016 154 Y HN 0.227 nan 8.280 nan 0.000 0.529 155 N N 0.962 119.759 118.700 0.162 0.000 2.398 155 N HA 0.004 4.744 4.740 -0.000 0.000 0.188 155 N C 0.484 176.040 175.510 0.076 0.000 1.122 155 N CA 0.357 53.491 53.050 0.139 0.000 0.866 155 N CB 0.124 38.615 38.487 0.007 0.000 0.970 155 N HN 0.525 nan 8.380 nan 0.000 0.462 156 K N 0.581 121.021 120.400 0.067 0.000 2.478 156 K HA 0.277 4.597 4.320 -0.000 0.000 0.205 156 K C 0.120 176.755 176.600 0.057 0.000 1.033 156 K CA 0.031 56.345 56.287 0.045 0.000 1.091 156 K CB 0.797 33.308 32.500 0.019 0.000 0.844 156 K HN 0.180 nan 8.250 nan 0.000 0.507 157 I N -4.443 116.175 120.570 0.079 0.000 2.934 157 I HA 0.339 4.509 4.170 -0.000 0.000 0.306 157 I C 0.890 177.039 176.117 0.053 0.000 1.110 157 I CA -0.969 60.369 61.300 0.063 0.000 1.019 157 I CB 1.993 40.035 38.000 0.070 0.000 1.227 157 I HN -0.266 nan 8.210 nan 0.000 0.434 158 T N 1.406 115.981 114.554 0.036 0.000 2.652 158 T HA -0.005 4.345 4.350 -0.000 0.000 0.267 158 T C -1.233 173.473 174.700 0.010 0.000 1.039 158 T CA 1.484 63.599 62.100 0.025 0.000 1.153 158 T CB -1.466 67.417 68.868 0.024 0.000 0.863 158 T HN 0.643 nan 8.240 nan 0.000 0.428 159 P HA 0.298 nan 4.420 nan 0.000 0.274 159 P C -0.656 176.611 177.300 -0.055 0.000 1.260 159 P CA -0.094 62.992 63.100 -0.023 0.000 0.793 159 P CB 0.623 32.309 31.700 -0.023 0.000 1.048 160 S N -0.630 115.016 115.700 -0.090 0.000 2.616 160 S HA 0.485 4.955 4.470 -0.000 0.000 0.277 160 S C -0.047 174.446 174.600 -0.180 0.000 1.234 160 S CA -0.325 57.771 58.200 -0.173 0.000 1.028 160 S CB 0.268 63.381 63.200 -0.146 0.000 0.988 160 S HN 0.523 nan 8.310 nan 0.000 0.522 161 C N 1.331 120.454 119.300 -0.296 0.000 3.154 161 C HA 0.650 5.110 4.460 -0.000 0.000 0.312 161 C C -0.314 174.572 174.990 -0.173 0.000 1.349 161 C CA -1.179 57.728 59.018 -0.186 0.000 1.518 161 C CB 1.492 29.174 27.740 -0.096 0.000 1.934 161 C HN 0.845 nan 8.230 nan 0.000 0.462 162 R N 0.679 121.137 120.500 -0.070 0.000 2.514 162 R HA 0.667 5.007 4.340 -0.000 0.000 0.301 162 R C -1.193 175.130 176.300 0.038 0.000 0.962 162 R CA -0.367 55.719 56.100 -0.022 0.000 0.882 162 R CB 1.157 31.448 30.300 -0.014 0.000 1.143 162 R HN 0.592 nan 8.270 nan 0.000 0.452 163 I N 2.468 123.095 120.570 0.095 0.000 2.282 163 I HA 0.087 4.257 4.170 -0.000 0.000 0.290 163 I C -0.247 175.942 176.117 0.121 0.000 1.090 163 I CA -0.192 61.209 61.300 0.168 0.000 1.231 163 I CB 0.687 38.831 38.000 0.240 0.000 1.434 163 I HN 0.458 nan 8.210 nan 0.000 0.487 164 D N 5.004 125.465 120.400 0.101 0.000 2.274 164 D HA 0.113 4.753 4.640 -0.000 0.000 0.239 164 D C -0.430 175.919 176.300 0.081 0.000 1.104 164 D CA 0.006 54.050 54.000 0.073 0.000 0.840 164 D CB 1.774 42.602 40.800 0.046 0.000 1.100 164 D HN 0.299 nan 8.370 nan 0.000 0.477 165 S N 2.633 118.370 115.700 0.062 0.000 2.430 165 S HA 0.334 4.804 4.470 -0.000 0.000 0.289 165 S C 0.606 175.235 174.600 0.048 0.000 1.143 165 S CA -0.455 57.776 58.200 0.052 0.000 1.067 165 S CB 0.810 64.034 63.200 0.040 0.000 0.964 165 S HN 0.430 nan 8.310 nan 0.000 0.485 166 S N 5.373 121.104 115.700 0.051 0.000 2.790 166 S HA 0.316 4.785 4.470 -0.000 0.000 0.162 166 S C -2.287 172.351 174.600 0.063 0.000 0.792 166 S CA -0.311 57.922 58.200 0.056 0.000 1.089 166 S CB -1.058 62.181 63.200 0.064 0.000 0.666 166 S HN 0.566 nan 8.310 nan 0.000 0.521 167 P HA 0.462 nan 4.420 nan 0.000 0.269 167 P C -1.372 175.975 177.300 0.078 0.000 1.263 167 P CA 0.497 63.648 63.100 0.086 0.000 0.813 167 P CB 0.484 32.255 31.700 0.117 0.000 0.868 168 A N 3.449 126.305 122.820 0.060 0.000 1.884 168 A HA 0.413 4.733 4.320 -0.000 0.000 0.243 168 A C 0.766 178.373 177.584 0.038 0.000 1.556 168 A CA -0.248 51.819 52.037 0.051 0.000 1.608 168 A CB -0.579 18.449 19.000 0.047 0.000 0.932 168 A HN 0.446 nan 8.150 nan 0.000 0.813 169 G N 0.281 109.103 108.800 0.036 0.000 3.379 169 G HA2 0.241 4.201 3.960 -0.000 0.000 0.253 169 G HA3 0.241 4.201 3.960 -0.000 0.000 0.253 169 G C 0.111 175.025 174.900 0.024 0.000 1.262 169 G CA -0.014 45.103 45.100 0.028 0.000 0.959 169 G HN 0.676 nan 8.290 nan 0.000 0.524 170 N N 0.900 119.615 118.700 0.025 0.000 3.170 170 N HA 0.493 5.233 4.740 -0.000 0.000 0.305 170 N C 0.264 175.783 175.510 0.015 0.000 1.499 170 N CA -0.427 52.635 53.050 0.021 0.000 1.110 170 N CB 1.152 39.655 38.487 0.026 0.000 1.390 170 N HN 0.275 nan 8.380 nan 0.000 0.508 171 A N 0.000 122.828 122.820 0.013 0.000 2.254 171 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 171 A CA 0.000 52.042 52.037 0.008 0.000 0.836 171 A CB 0.000 19.006 19.000 0.009 0.000 0.831 171 A HN 0.000 nan 8.150 nan 0.000 0.486