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 1nqu_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQIYEGKLTA EGLRFGIVAS RFNHALVDRL VEGAIDCIVR HGGREEDITL DATA SEQUENCE VRVPGSWEIP VAAGELARKE DIDAVIAIGV LIRGATPHFD YIASEVSKGL DATA SEQUENCE ANLSLELRKP ITFGVITADT LEQAIERAGT KHGNKGWEAA LSAIEMANLF DATA SEQUENCE KSLR 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 0.000 176.296 176.300 -0.007 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 Q N 4.343 124.145 119.800 0.004 0.000 2.296 2 Q HA 0.556 4.896 4.340 -0.000 0.000 0.262 2 Q C -1.117 174.884 176.000 0.001 0.000 0.981 2 Q CA 0.199 55.988 55.803 -0.024 0.000 0.905 2 Q CB 1.186 29.940 28.738 0.026 0.000 1.186 2 Q HN 0.551 nan 8.270 nan 0.000 0.399 3 I N 3.079 123.600 120.570 -0.081 0.000 2.436 3 I HA 0.297 4.467 4.170 -0.000 0.000 0.289 3 I C -1.169 174.894 176.117 -0.090 0.000 1.010 3 I CA -0.855 60.437 61.300 -0.013 0.000 1.098 3 I CB 1.039 39.032 38.000 -0.012 0.000 1.266 3 I HN 0.521 nan 8.210 nan 0.000 0.434 4 Y N 4.870 125.170 120.300 -0.000 0.000 2.352 4 Y HA 0.507 5.057 4.550 -0.000 0.000 0.339 4 Y C 0.105 176.015 175.900 0.016 0.000 0.992 4 Y CA -0.612 57.489 58.100 0.001 0.000 1.100 4 Y CB 1.681 40.133 38.460 -0.012 0.000 1.192 4 Y HN 0.543 nan 8.280 nan 0.000 0.458 5 E N 0.788 121.086 120.200 0.163 0.000 2.430 5 E HA 0.741 5.091 4.350 -0.000 0.000 0.279 5 E C -1.196 175.470 176.600 0.110 0.000 1.003 5 E CA -1.478 54.995 56.400 0.122 0.000 0.801 5 E CB 1.887 31.635 29.700 0.079 0.000 1.313 5 E HN 0.707 nan 8.360 nan 0.000 0.459 6 G N 1.319 110.178 108.800 0.099 0.000 2.372 6 G HA2 0.417 4.377 3.960 -0.000 0.000 0.323 6 G HA3 0.417 4.377 3.960 -0.000 0.000 0.323 6 G C -0.575 174.363 174.900 0.062 0.000 1.152 6 G CA -0.699 44.453 45.100 0.087 0.000 0.906 6 G HN 0.343 nan 8.290 nan 0.000 0.460 7 K N 0.952 121.386 120.400 0.058 0.000 2.140 7 K HA 0.324 4.644 4.320 -0.000 0.000 0.237 7 K C 0.636 177.263 176.600 0.046 0.000 1.045 7 K CA -0.483 55.835 56.287 0.052 0.000 0.896 7 K CB 1.024 33.555 32.500 0.052 0.000 1.122 7 K HN 0.278 nan 8.250 nan 0.000 0.503 8 L N 0.873 122.130 121.223 0.057 0.000 2.857 8 L HA 0.091 4.431 4.340 -0.000 0.000 0.249 8 L C 0.208 177.150 176.870 0.119 0.000 1.172 8 L CA -0.255 54.608 54.840 0.039 0.000 0.980 8 L CB 0.407 42.500 42.059 0.057 0.000 1.299 8 L HN 0.703 nan 8.230 nan 0.000 0.535 9 T N -2.105 112.517 114.554 0.113 0.000 2.856 9 T HA 0.511 4.861 4.350 -0.000 0.000 0.292 9 T C 0.689 175.455 174.700 0.110 0.000 0.980 9 T CA -0.270 61.905 62.100 0.124 0.000 1.091 9 T CB 2.477 71.397 68.868 0.086 0.000 0.936 9 T HN 0.134 nan 8.240 nan 0.000 0.503 10 A N 1.661 124.560 122.820 0.132 0.000 2.535 10 A HA 0.317 4.637 4.320 -0.000 0.000 0.273 10 A C 0.632 178.291 177.584 0.125 0.000 1.267 10 A CA -0.521 51.610 52.037 0.156 0.000 0.940 10 A CB -0.389 18.734 19.000 0.205 0.000 1.101 10 A HN 0.925 nan 8.150 nan 0.000 0.521 11 E N 0.081 120.331 120.200 0.084 0.000 2.529 11 E HA 0.259 4.609 4.350 -0.000 0.000 0.259 11 E C 1.346 177.967 176.600 0.036 0.000 0.966 11 E CA 0.961 57.395 56.400 0.057 0.000 0.937 11 E CB 0.052 29.778 29.700 0.043 0.000 0.923 11 E HN 0.790 nan 8.360 nan 0.000 0.468 12 G N 3.746 112.559 108.800 0.023 0.000 2.205 12 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.261 12 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.261 12 G C 0.254 175.123 174.900 -0.052 0.000 0.980 12 G CA 0.367 45.462 45.100 -0.008 0.000 0.632 12 G HN 0.478 nan 8.290 nan 0.000 0.533 13 L N 0.077 121.262 121.223 -0.062 0.000 2.418 13 L HA 0.658 4.998 4.340 -0.000 0.000 0.265 13 L C 0.886 177.529 176.870 -0.378 0.000 1.143 13 L CA -0.625 54.061 54.840 -0.256 0.000 0.809 13 L CB 1.002 42.896 42.059 -0.274 0.000 1.124 13 L HN 0.135 nan 8.230 nan 0.000 0.456 14 R N 2.218 122.355 120.500 -0.605 0.000 2.513 14 R HA 0.580 4.920 4.340 -0.000 0.000 0.301 14 R C -1.536 174.371 176.300 -0.655 0.000 0.968 14 R CA -0.399 55.445 56.100 -0.427 0.000 0.872 14 R CB 1.656 31.825 30.300 -0.217 0.000 1.177 14 R HN 0.276 nan 8.270 nan 0.000 0.444 15 F N 0.180 120.110 119.950 -0.032 0.000 2.532 15 F HA 0.596 5.123 4.527 0.000 0.000 0.321 15 F C 0.923 176.703 175.800 -0.034 0.000 1.089 15 F CA -0.915 57.060 58.000 -0.041 0.000 0.926 15 F CB 2.302 41.270 39.000 -0.052 0.000 1.168 15 F HN 0.532 nan 8.300 nan 0.000 0.459 16 G N 2.597 111.484 108.800 0.145 0.000 2.379 16 G HA2 0.708 4.668 3.960 -0.000 0.000 0.327 16 G HA3 0.708 4.668 3.960 -0.000 0.000 0.327 16 G C -1.192 173.754 174.900 0.076 0.000 1.145 16 G CA -0.554 44.593 45.100 0.080 0.000 0.905 16 G HN 0.573 nan 8.290 nan 0.000 0.466 17 I N 1.768 122.368 120.570 0.049 0.000 2.436 17 I HA 0.302 4.472 4.170 -0.000 0.000 0.289 17 I C -0.597 175.531 176.117 0.018 0.000 1.010 17 I CA -0.976 60.338 61.300 0.024 0.000 1.098 17 I CB 2.421 40.428 38.000 0.012 0.000 1.266 17 I HN 0.056 nan 8.210 nan 0.000 0.434 18 V N 5.456 125.376 119.914 0.011 0.000 2.384 18 V HA 0.733 4.853 4.120 -0.000 0.000 0.287 18 V C 0.037 176.137 176.094 0.011 0.000 1.020 18 V CA -0.452 61.855 62.300 0.011 0.000 0.850 18 V CB 1.444 33.271 31.823 0.007 0.000 0.987 18 V HN 0.818 nan 8.190 nan 0.000 0.436 19 A N 3.765 126.598 122.820 0.021 0.000 2.343 19 A HA 0.812 5.132 4.320 -0.000 0.000 0.308 19 A C 0.085 177.697 177.584 0.048 0.000 1.092 19 A CA -0.509 51.545 52.037 0.028 0.000 0.751 19 A CB 1.471 20.489 19.000 0.030 0.000 1.203 19 A HN 0.909 nan 8.150 nan 0.000 0.452 20 S N 1.948 117.685 115.700 0.061 0.000 2.632 20 S HA 0.444 4.914 4.470 -0.000 0.000 0.267 20 S C 0.714 175.390 174.600 0.127 0.000 1.276 20 S CA -0.647 57.611 58.200 0.096 0.000 0.998 20 S CB 1.193 64.459 63.200 0.109 0.000 0.953 20 S HN 0.707 nan 8.310 nan 0.000 0.547 21 R N -0.802 119.788 120.500 0.150 0.000 2.237 21 R HA 0.245 4.585 4.340 -0.000 0.000 0.195 21 R C 0.022 176.450 176.300 0.213 0.000 0.956 21 R CA -0.117 56.073 56.100 0.150 0.000 1.029 21 R CB -0.048 30.303 30.300 0.084 0.000 0.972 21 R HN 0.640 nan 8.270 nan 0.000 0.493 22 F N 3.027 123.037 119.950 0.099 0.000 2.572 22 F HA -0.081 4.446 4.527 -0.000 0.000 0.370 22 F C 0.483 176.342 175.800 0.098 0.000 1.103 22 F CA 0.431 58.492 58.000 0.103 0.000 1.286 22 F CB 0.413 39.470 39.000 0.095 0.000 1.105 22 F HN 0.166 nan 8.300 nan 0.000 0.583 23 N N 2.904 121.691 118.700 0.146 0.000 2.735 23 N HA -0.326 4.414 4.740 -0.000 0.000 0.248 23 N C 0.797 176.334 175.510 0.046 0.000 1.083 23 N CA 1.303 54.420 53.050 0.111 0.000 0.703 23 N CB -1.728 36.897 38.487 0.228 0.000 1.005 23 N HN 0.916 nan 8.380 nan 0.000 0.550 24 H N -1.674 117.410 119.070 0.023 0.000 2.457 24 H HA 0.125 4.681 4.556 -0.000 0.000 0.297 24 H C 1.850 177.188 175.328 0.016 0.000 1.092 24 H CA 1.869 57.931 56.048 0.023 0.000 1.309 24 H CB -0.155 29.611 29.762 0.007 0.000 1.382 24 H HN 0.340 nan 8.280 nan 0.000 0.535 25 A N 0.966 123.338 122.820 -0.748 0.000 2.019 25 A HA -0.015 4.305 4.320 -0.000 0.000 0.219 25 A C 2.301 179.788 177.584 -0.162 0.000 1.164 25 A CA 1.480 53.238 52.037 -0.465 0.000 0.644 25 A CB -0.549 18.208 19.000 -0.405 0.000 0.805 25 A HN 0.509 nan 8.150 nan 0.000 0.449 26 L N -1.520 119.641 121.223 -0.102 0.000 2.221 26 L HA -0.007 4.333 4.340 -0.000 0.000 0.202 26 L C 2.383 179.256 176.870 0.004 0.000 1.074 26 L CA 0.370 55.192 54.840 -0.031 0.000 0.795 26 L CB -0.514 41.538 42.059 -0.011 0.000 0.960 26 L HN 0.154 nan 8.230 nan 0.000 0.458 27 V N 0.336 120.267 119.914 0.029 0.000 2.332 27 V HA -0.312 3.808 4.120 -0.000 0.000 0.248 27 V C 2.057 178.182 176.094 0.052 0.000 1.055 27 V CA 1.986 64.316 62.300 0.050 0.000 1.038 27 V CB -0.572 31.302 31.823 0.085 0.000 0.651 27 V HN 0.431 nan 8.190 nan 0.000 0.450 28 D N -0.231 120.209 120.400 0.067 0.000 2.182 28 D HA -0.134 4.506 4.640 -0.000 0.000 0.201 28 D C 2.379 178.707 176.300 0.048 0.000 0.986 28 D CA 0.867 54.910 54.000 0.071 0.000 0.847 28 D CB -0.271 40.593 40.800 0.106 0.000 0.942 28 D HN 0.354 nan 8.370 nan 0.000 0.467 29 R N 0.345 120.865 120.500 0.033 0.000 2.092 29 R HA 0.009 4.349 4.340 -0.000 0.000 0.231 29 R C 2.574 178.900 176.300 0.043 0.000 1.119 29 R CA 0.292 56.411 56.100 0.032 0.000 0.970 29 R CB -0.922 29.389 30.300 0.017 0.000 0.864 29 R HN 0.318 nan 8.270 nan 0.000 0.440 30 L N 0.457 121.702 121.223 0.037 0.000 2.046 30 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 30 L C 2.517 179.410 176.870 0.039 0.000 1.077 30 L CA 0.997 55.860 54.840 0.039 0.000 0.747 30 L CB -0.683 41.386 42.059 0.017 0.000 0.896 30 L HN -0.083 nan 8.230 nan 0.000 0.432 31 V N 0.007 119.941 119.914 0.034 0.000 2.295 31 V HA -0.272 3.848 4.120 -0.000 0.000 0.246 31 V C 2.389 178.504 176.094 0.035 0.000 1.049 31 V CA 1.816 64.132 62.300 0.027 0.000 1.024 31 V CB -0.504 31.338 31.823 0.031 0.000 0.648 31 V HN 0.448 nan 8.190 nan 0.000 0.447 32 E N 0.308 120.537 120.200 0.049 0.000 2.085 32 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 32 E C 2.318 178.975 176.600 0.096 0.000 0.994 32 E CA 1.389 57.825 56.400 0.061 0.000 0.801 32 E CB -0.541 29.194 29.700 0.059 0.000 0.743 32 E HN 0.654 nan 8.360 nan 0.000 0.453 33 G N 0.935 109.811 108.800 0.127 0.000 2.418 33 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.217 33 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.217 33 G C 1.677 176.678 174.900 0.169 0.000 1.158 33 G CA 0.851 46.108 45.100 0.261 0.000 0.771 33 G HN 0.357 nan 8.290 nan 0.000 0.545 34 A N 0.769 123.606 122.820 0.028 0.000 1.877 34 A HA 0.043 4.363 4.320 -0.000 0.000 0.216 34 A C 2.412 179.902 177.584 -0.156 0.000 1.186 34 A CA 1.336 53.304 52.037 -0.115 0.000 0.620 34 A CB -0.372 18.569 19.000 -0.098 0.000 0.822 34 A HN 0.372 nan 8.150 nan 0.000 0.443 35 I N -0.355 120.177 120.570 -0.063 0.000 2.226 35 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 35 I C 2.313 178.408 176.117 -0.036 0.000 1.100 35 I CA 1.868 63.138 61.300 -0.051 0.000 1.374 35 I CB -0.408 37.590 38.000 -0.003 0.000 1.057 35 I HN 0.415 nan 8.210 nan 0.000 0.413 36 D N 0.254 120.671 120.400 0.028 0.000 2.117 36 D HA -0.243 4.397 4.640 -0.000 0.000 0.197 36 D C 2.320 178.646 176.300 0.043 0.000 0.987 36 D CA 1.315 55.370 54.000 0.091 0.000 0.829 36 D CB -0.169 40.757 40.800 0.211 0.000 0.961 36 D HN 0.393 nan 8.370 nan 0.000 0.460 37 C N -0.307 118.880 119.300 -0.189 0.000 2.413 37 C HA -0.097 4.363 4.460 -0.000 0.000 0.276 37 C C 2.747 177.590 174.990 -0.245 0.000 1.236 37 C CA 0.644 59.322 59.018 -0.568 0.000 1.735 37 C CB -1.406 25.488 27.740 -1.410 0.000 2.031 37 C HN 0.438 nan 8.230 nan 0.000 0.474 38 I N 0.354 120.747 120.570 -0.294 0.000 2.142 38 I HA -0.165 4.005 4.170 -0.000 0.000 0.240 38 I C 2.536 178.628 176.117 -0.041 0.000 1.078 38 I CA 1.717 62.872 61.300 -0.242 0.000 1.343 38 I CB -0.528 37.285 38.000 -0.313 0.000 1.046 38 I HN 0.195 nan 8.210 nan 0.000 0.405 39 V N 0.697 120.600 119.914 -0.018 0.000 2.343 39 V HA -0.246 3.874 4.120 -0.000 0.000 0.247 39 V C 2.396 178.508 176.094 0.030 0.000 1.051 39 V CA 1.824 64.138 62.300 0.023 0.000 1.036 39 V CB -0.716 31.122 31.823 0.024 0.000 0.654 39 V HN 0.365 nan 8.190 nan 0.000 0.451 40 R N -1.112 119.405 120.500 0.028 0.000 2.276 40 R HA -0.011 4.329 4.340 -0.000 0.000 0.203 40 R C 1.716 177.951 176.300 -0.109 0.000 1.017 40 R CA 0.537 56.629 56.100 -0.013 0.000 1.010 40 R CB -0.171 30.137 30.300 0.014 0.000 0.900 40 R HN 0.626 nan 8.270 nan 0.000 0.469 41 H N -1.143 117.908 119.070 -0.030 0.000 2.539 41 H HA 0.141 4.697 4.556 -0.000 0.000 0.267 41 H C 1.172 176.501 175.328 0.002 0.000 0.982 41 H CA 0.800 56.832 56.048 -0.027 0.000 1.146 41 H CB 0.858 30.568 29.762 -0.087 0.000 1.382 41 H HN 0.423 nan 8.280 nan 0.000 0.577 42 G N -0.517 108.334 108.800 0.085 0.000 2.184 42 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.206 42 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.206 42 G C 0.753 175.703 174.900 0.084 0.000 0.995 42 G CA -0.187 44.956 45.100 0.070 0.000 0.651 42 G HN 0.689 nan 8.290 nan 0.000 0.511 43 G N -0.087 108.778 108.800 0.108 0.000 2.467 43 G HA2 0.533 4.493 3.960 -0.000 0.000 0.257 43 G HA3 0.533 4.493 3.960 -0.000 0.000 0.257 43 G C 0.156 175.112 174.900 0.094 0.000 1.227 43 G CA -0.488 44.695 45.100 0.138 0.000 0.835 43 G HN 0.441 nan 8.290 nan 0.000 0.556 44 R N 0.652 121.203 120.500 0.086 0.000 2.357 44 R HA 0.147 4.487 4.340 -0.000 0.000 0.296 44 R C 1.258 177.597 176.300 0.065 0.000 1.052 44 R CA -0.289 55.847 56.100 0.060 0.000 0.988 44 R CB 1.441 31.767 30.300 0.043 0.000 1.025 44 R HN 0.839 nan 8.270 nan 0.000 0.469 45 E N 1.875 122.104 120.200 0.049 0.000 2.160 45 E HA -0.238 4.112 4.350 -0.000 0.000 0.195 45 E C 0.637 177.263 176.600 0.044 0.000 0.991 45 E CA 1.654 58.081 56.400 0.045 0.000 0.810 45 E CB -0.059 29.660 29.700 0.033 0.000 0.742 45 E HN 0.604 nan 8.360 nan 0.000 0.466 46 E N 0.549 120.771 120.200 0.036 0.000 2.265 46 E HA -0.127 4.223 4.350 -0.000 0.000 0.196 46 E C 0.720 177.338 176.600 0.031 0.000 0.996 46 E CA 1.283 57.700 56.400 0.029 0.000 0.832 46 E CB -0.074 29.639 29.700 0.021 0.000 0.756 46 E HN 0.345 nan 8.360 nan 0.000 0.491 47 D N -0.275 120.150 120.400 0.043 0.000 2.342 47 D HA 0.119 4.759 4.640 -0.000 0.000 0.221 47 D C -0.099 176.243 176.300 0.069 0.000 1.101 47 D CA 0.120 54.143 54.000 0.038 0.000 0.837 47 D CB 0.248 41.065 40.800 0.027 0.000 0.938 47 D HN 0.188 nan 8.370 nan 0.000 0.508 48 I N 0.485 121.105 120.570 0.084 0.000 2.392 48 I HA 0.164 4.334 4.170 -0.000 0.000 0.295 48 I C 0.202 176.354 176.117 0.059 0.000 0.985 48 I CA -0.179 61.181 61.300 0.101 0.000 1.221 48 I CB 1.786 39.840 38.000 0.090 0.000 1.366 48 I HN -0.353 nan 8.210 nan 0.000 0.467 49 T N 7.071 121.659 114.554 0.057 0.000 2.770 49 T HA 0.450 4.800 4.350 -0.000 0.000 0.283 49 T C -0.629 174.093 174.700 0.036 0.000 0.988 49 T CA -0.363 61.758 62.100 0.035 0.000 0.957 49 T CB 1.200 70.082 68.868 0.024 0.000 0.930 49 T HN 0.220 nan 8.240 nan 0.000 0.443 50 L N 5.549 126.789 121.223 0.028 0.000 2.296 50 L HA 0.742 5.082 4.340 -0.000 0.000 0.286 50 L C -1.050 175.832 176.870 0.021 0.000 1.023 50 L CA -0.449 54.406 54.840 0.024 0.000 0.812 50 L CB 1.197 43.270 42.059 0.023 0.000 1.223 50 L HN 0.407 nan 8.230 nan 0.000 0.421 51 V N 5.948 125.874 119.914 0.020 0.000 2.448 51 V HA 0.578 4.698 4.120 -0.000 0.000 0.295 51 V C -0.021 176.086 176.094 0.022 0.000 1.025 51 V CA -0.680 61.631 62.300 0.019 0.000 0.859 51 V CB 1.672 33.504 31.823 0.016 0.000 0.988 51 V HN 0.714 nan 8.190 nan 0.000 0.431 52 R N 3.086 123.600 120.500 0.024 0.000 2.474 52 R HA 0.818 5.158 4.340 -0.000 0.000 0.295 52 R C -0.745 175.577 176.300 0.037 0.000 0.980 52 R CA -0.553 55.565 56.100 0.030 0.000 0.934 52 R CB 2.061 32.376 30.300 0.026 0.000 1.101 52 R HN 0.646 nan 8.270 nan 0.000 0.469 53 V N -0.178 119.765 119.914 0.049 0.000 3.130 53 V HA 0.448 4.568 4.120 -0.000 0.000 0.310 53 V C -2.481 173.666 176.094 0.088 0.000 1.158 53 V CA -2.242 60.095 62.300 0.062 0.000 1.029 53 V CB 2.350 34.208 31.823 0.059 0.000 1.057 53 V HN 0.451 nan 8.190 nan 0.000 0.436 54 P HA 0.154 nan 4.420 nan 0.000 0.213 54 P C 0.629 178.047 177.300 0.198 0.000 1.170 54 P CA 2.101 65.285 63.100 0.140 0.000 0.898 54 P CB 0.013 31.798 31.700 0.142 0.000 0.787 55 G N -2.898 106.017 108.800 0.191 0.000 2.766 55 G HA2 0.333 4.293 3.960 -0.000 0.000 0.288 55 G HA3 0.333 4.293 3.960 -0.000 0.000 0.288 55 G C 0.595 175.574 174.900 0.131 0.000 1.408 55 G CA -0.126 45.087 45.100 0.188 0.000 0.852 55 G HN -0.191 nan 8.290 nan 0.000 0.487 56 S N -0.613 115.132 115.700 0.076 0.000 2.387 56 S HA -0.144 4.326 4.470 -0.000 0.000 0.230 56 S C 1.623 176.266 174.600 0.071 0.000 1.035 56 S CA 1.492 59.718 58.200 0.043 0.000 1.014 56 S CB -0.315 62.877 63.200 -0.013 0.000 0.836 56 S HN 0.593 nan 8.310 nan 0.000 0.466 57 W N 2.240 123.505 121.300 -0.058 0.000 2.325 57 W HA -0.188 4.472 4.660 -0.000 0.000 0.299 57 W C 1.097 177.606 176.519 -0.016 0.000 1.215 57 W CA 1.612 58.929 57.345 -0.046 0.000 1.244 57 W CB -0.175 29.257 29.460 -0.046 0.000 1.140 57 W HN 0.325 nan 8.180 nan 0.000 0.523 58 E N 0.095 120.357 120.200 0.103 0.000 2.478 58 E HA -0.008 4.342 4.350 -0.000 0.000 0.194 58 E C 1.912 178.493 176.600 -0.032 0.000 1.045 58 E CA 0.399 56.818 56.400 0.032 0.000 0.868 58 E CB -0.407 29.372 29.700 0.131 0.000 0.885 58 E HN 0.301 nan 8.360 nan 0.000 0.505 59 I N 1.216 121.762 120.570 -0.039 0.000 2.179 59 I HA -0.202 3.968 4.170 -0.000 0.000 0.242 59 I C -0.805 175.273 176.117 -0.066 0.000 1.088 59 I CA 1.114 62.393 61.300 -0.035 0.000 1.357 59 I CB -1.078 36.910 38.000 -0.020 0.000 1.051 59 I HN 0.118 nan 8.210 nan 0.000 0.409 60 P HA -0.172 nan 4.420 nan 0.000 0.215 60 P C 2.016 179.255 177.300 -0.101 0.000 1.157 60 P CA 1.187 64.215 63.100 -0.120 0.000 0.868 60 P CB 0.017 31.602 31.700 -0.190 0.000 0.788 61 V N -0.291 119.554 119.914 -0.114 0.000 2.407 61 V HA -0.240 3.881 4.120 -0.000 0.000 0.248 61 V C 2.136 178.205 176.094 -0.041 0.000 1.055 61 V CA 2.345 64.601 62.300 -0.073 0.000 1.049 61 V CB -1.339 30.445 31.823 -0.064 0.000 0.662 61 V HN 0.049 nan 8.190 nan 0.000 0.455 62 A N -0.376 122.425 122.820 -0.031 0.000 1.898 62 A HA 0.024 4.344 4.320 -0.000 0.000 0.216 62 A C 2.406 179.981 177.584 -0.016 0.000 1.181 62 A CA 1.802 53.831 52.037 -0.014 0.000 0.620 62 A CB -0.876 18.122 19.000 -0.002 0.000 0.819 62 A HN 0.749 nan 8.150 nan 0.000 0.442 63 A N -0.327 122.480 122.820 -0.023 0.000 1.933 63 A HA 0.111 4.431 4.320 -0.000 0.000 0.218 63 A C 2.372 179.942 177.584 -0.024 0.000 1.175 63 A CA 1.873 53.898 52.037 -0.019 0.000 0.628 63 A CB -1.337 17.651 19.000 -0.021 0.000 0.814 63 A HN 0.715 nan 8.150 nan 0.000 0.444 64 G N -0.450 108.331 108.800 -0.032 0.000 2.442 64 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.219 64 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.219 64 G C 1.395 176.282 174.900 -0.022 0.000 1.141 64 G CA 1.037 46.119 45.100 -0.031 0.000 0.763 64 G HN 0.481 nan 8.290 nan 0.000 0.554 65 E N 0.369 120.558 120.200 -0.018 0.000 2.072 65 E HA 0.021 4.371 4.350 -0.000 0.000 0.191 65 E C 2.707 179.300 176.600 -0.011 0.000 0.985 65 E CA 0.301 56.694 56.400 -0.012 0.000 0.801 65 E CB -0.366 29.329 29.700 -0.008 0.000 0.750 65 E HN 0.412 nan 8.360 nan 0.000 0.452 66 L N 0.356 121.573 121.223 -0.010 0.000 2.056 66 L HA -0.090 4.250 4.340 -0.000 0.000 0.207 66 L C 2.400 179.261 176.870 -0.015 0.000 1.078 66 L CA 1.065 55.899 54.840 -0.009 0.000 0.749 66 L CB -0.463 41.594 42.059 -0.003 0.000 0.901 66 L HN 0.058 nan 8.230 nan 0.000 0.433 67 A N -0.239 122.570 122.820 -0.019 0.000 2.067 67 A HA -0.156 4.164 4.320 -0.000 0.000 0.219 67 A C 2.249 179.820 177.584 -0.022 0.000 1.158 67 A CA 1.019 53.042 52.037 -0.025 0.000 0.661 67 A CB -0.405 18.578 19.000 -0.028 0.000 0.801 67 A HN 0.326 nan 8.150 nan 0.000 0.452 68 R N -0.018 120.471 120.500 -0.018 0.000 2.276 68 R HA 0.033 4.373 4.340 -0.000 0.000 0.203 68 R C -0.079 176.212 176.300 -0.014 0.000 1.017 68 R CA 0.338 56.429 56.100 -0.015 0.000 1.010 68 R CB -0.012 30.280 30.300 -0.013 0.000 0.900 68 R HN 0.398 nan 8.270 nan 0.000 0.469 69 K N 1.346 121.736 120.400 -0.017 0.000 2.368 69 K HA -0.035 4.285 4.320 -0.000 0.000 0.282 69 K C 0.856 177.442 176.600 -0.023 0.000 1.035 69 K CA -0.109 56.167 56.287 -0.018 0.000 0.973 69 K CB 0.986 33.475 32.500 -0.019 0.000 0.957 69 K HN -0.000 nan 8.250 nan 0.000 0.474 70 E N 2.685 122.873 120.200 -0.020 0.000 2.204 70 E HA -0.194 4.156 4.350 -0.000 0.000 0.195 70 E C 0.317 176.899 176.600 -0.031 0.000 0.990 70 E CA 1.361 57.749 56.400 -0.020 0.000 0.821 70 E CB 0.267 29.958 29.700 -0.015 0.000 0.750 70 E HN 0.644 nan 8.360 nan 0.000 0.477 71 D N -0.048 120.331 120.400 -0.035 0.000 2.358 71 D HA 0.036 4.676 4.640 -0.000 0.000 0.224 71 D C 0.326 176.585 176.300 -0.069 0.000 1.123 71 D CA -0.190 53.782 54.000 -0.047 0.000 0.833 71 D CB -0.012 40.766 40.800 -0.036 0.000 0.946 71 D HN 0.018 nan 8.370 nan 0.000 0.505 72 I N 1.477 122.005 120.570 -0.070 0.000 2.362 72 I HA 0.139 4.309 4.170 -0.000 0.000 0.289 72 I C 0.399 176.443 176.117 -0.122 0.000 0.994 72 I CA -0.491 60.752 61.300 -0.095 0.000 1.158 72 I CB 2.003 39.969 38.000 -0.056 0.000 1.315 72 I HN -0.193 nan 8.210 nan 0.000 0.451 73 D N 4.764 125.038 120.400 -0.210 0.000 2.271 73 D HA 0.194 4.834 4.640 -0.000 0.000 0.206 73 D C 0.638 176.834 176.300 -0.173 0.000 0.967 73 D CA 0.749 54.626 54.000 -0.206 0.000 0.867 73 D CB 1.074 41.688 40.800 -0.310 0.000 0.960 73 D HN 0.603 nan 8.370 nan 0.000 0.509 74 A N -0.055 122.676 122.820 -0.148 0.000 2.605 74 A HA 0.524 4.844 4.320 -0.000 0.000 0.294 74 A C -1.358 176.257 177.584 0.051 0.000 1.062 74 A CA -0.585 51.428 52.037 -0.041 0.000 0.682 74 A CB 1.531 20.555 19.000 0.039 0.000 1.278 74 A HN -0.112 nan 8.150 nan 0.000 0.410 75 V N 1.715 121.645 119.914 0.026 0.000 2.555 75 V HA 0.536 4.656 4.120 -0.000 0.000 0.302 75 V C -0.552 175.562 176.094 0.035 0.000 1.038 75 V CA -0.279 62.044 62.300 0.039 0.000 0.887 75 V CB 1.571 33.398 31.823 0.007 0.000 0.991 75 V HN 0.673 nan 8.190 nan 0.000 0.434 76 I N 3.764 124.353 120.570 0.032 0.000 2.362 76 I HA 0.651 4.821 4.170 -0.000 0.000 0.289 76 I C 0.366 176.481 176.117 -0.003 0.000 0.994 76 I CA -0.409 60.890 61.300 -0.001 0.000 1.158 76 I CB 1.709 39.683 38.000 -0.043 0.000 1.315 76 I HN 0.674 nan 8.210 nan 0.000 0.451 77 A N 8.228 131.048 122.820 0.000 0.000 2.274 77 A HA 0.804 5.124 4.320 -0.000 0.000 0.309 77 A C -0.449 177.101 177.584 -0.058 0.000 1.226 77 A CA -0.304 51.727 52.037 -0.009 0.000 0.853 77 A CB 0.251 19.270 19.000 0.032 0.000 1.146 77 A HN 0.694 nan 8.150 nan 0.000 0.518 78 I N 2.460 123.000 120.570 -0.049 0.000 2.447 78 I HA 0.656 4.826 4.170 -0.000 0.000 0.287 78 I C 0.468 176.560 176.117 -0.041 0.000 1.023 78 I CA -0.258 61.005 61.300 -0.060 0.000 1.083 78 I CB 2.318 40.300 38.000 -0.029 0.000 1.245 78 I HN 0.799 nan 8.210 nan 0.000 0.434 79 G N 4.428 113.188 108.800 -0.066 0.000 2.608 79 G HA2 0.638 4.598 3.960 -0.000 0.000 0.291 79 G HA3 0.638 4.598 3.960 -0.000 0.000 0.291 79 G C -1.974 172.911 174.900 -0.025 0.000 1.425 79 G CA -0.434 44.653 45.100 -0.021 0.000 0.787 79 G HN 0.249 nan 8.290 nan 0.000 0.484 80 V N 0.753 120.687 119.914 0.033 0.000 2.447 80 V HA 0.470 4.590 4.120 -0.000 0.000 0.292 80 V C -0.425 175.721 176.094 0.087 0.000 1.021 80 V CA -0.434 61.897 62.300 0.052 0.000 0.850 80 V CB 1.251 33.119 31.823 0.075 0.000 1.005 80 V HN 0.603 nan 8.190 nan 0.000 0.426 81 L N 6.177 127.446 121.223 0.078 0.000 2.282 81 L HA 0.647 4.987 4.340 -0.000 0.000 0.288 81 L C -0.645 176.435 176.870 0.350 0.000 1.033 81 L CA -0.205 54.724 54.840 0.148 0.000 0.807 81 L CB 1.593 43.636 42.059 -0.026 0.000 1.209 81 L HN 0.498 nan 8.230 nan 0.000 0.423 82 I N 3.458 124.226 120.570 0.331 0.000 2.466 82 I HA 0.383 4.553 4.170 -0.000 0.000 0.289 82 I C 0.011 176.149 176.117 0.036 0.000 1.026 82 I CA -0.724 60.675 61.300 0.165 0.000 1.078 82 I CB 1.957 40.018 38.000 0.102 0.000 1.249 82 I HN 0.560 nan 8.210 nan 0.000 0.429 83 R N 3.652 123.857 120.500 -0.492 0.000 2.522 83 R HA 0.297 4.637 4.340 -0.000 0.000 0.284 83 R C 0.301 176.482 176.300 -0.200 0.000 1.032 83 R CA 0.289 55.982 56.100 -0.679 0.000 1.049 83 R CB 0.618 30.336 30.300 -0.971 0.000 0.956 83 R HN 0.905 nan 8.270 nan 0.000 0.422 84 G N 1.426 110.191 108.800 -0.058 0.000 2.736 84 G HA2 0.386 4.346 3.960 -0.000 0.000 0.229 84 G HA3 0.386 4.346 3.960 -0.000 0.000 0.229 84 G C 0.381 175.274 174.900 -0.012 0.000 1.380 84 G CA 0.120 45.223 45.100 0.006 0.000 1.040 84 G HN 0.696 nan 8.290 nan 0.000 0.568 85 A N -1.226 121.601 122.820 0.012 0.000 2.014 85 A HA 0.280 4.600 4.320 -0.000 0.000 0.218 85 A C 1.671 179.268 177.584 0.022 0.000 1.163 85 A CA 1.958 53.999 52.037 0.006 0.000 0.652 85 A CB -0.815 18.190 19.000 0.009 0.000 0.808 85 A HN 1.041 nan 8.150 nan 0.000 0.449 86 T N -4.173 110.412 114.554 0.051 0.000 2.937 86 T HA 0.518 4.868 4.350 -0.000 0.000 0.283 86 T C -2.199 172.576 174.700 0.125 0.000 1.012 86 T CA -1.566 60.584 62.100 0.083 0.000 0.997 86 T CB 1.382 70.305 68.868 0.091 0.000 1.136 86 T HN -0.005 nan 8.240 nan 0.000 0.551 87 P HA 0.041 nan 4.420 nan 0.000 0.247 87 P C 1.115 178.551 177.300 0.225 0.000 1.225 87 P CA 0.411 63.595 63.100 0.140 0.000 0.768 87 P CB -0.429 31.356 31.700 0.142 0.000 1.020 88 H N -0.559 118.621 119.070 0.183 0.000 2.321 88 H HA -0.209 4.347 4.556 -0.000 0.000 0.295 88 H C 1.664 177.092 175.328 0.166 0.000 1.102 88 H CA 1.565 57.728 56.048 0.193 0.000 1.266 88 H CB -0.404 29.421 29.762 0.105 0.000 1.363 88 H HN 0.124 nan 8.280 nan 0.000 0.492 89 F N 1.894 121.864 119.950 0.033 0.000 2.120 89 F HA -0.272 4.255 4.527 0.000 0.000 0.300 89 F C 2.112 177.853 175.800 -0.098 0.000 1.095 89 F CA 1.957 59.928 58.000 -0.047 0.000 1.249 89 F CB -0.258 38.728 39.000 -0.022 0.000 0.995 89 F HN 0.130 nan 8.300 nan 0.000 0.480 90 D N -0.440 119.978 120.400 0.030 0.000 2.117 90 D HA -0.205 4.435 4.640 -0.000 0.000 0.197 90 D C 2.098 178.188 176.300 -0.351 0.000 0.987 90 D CA 1.735 55.600 54.000 -0.224 0.000 0.829 90 D CB -0.659 39.922 40.800 -0.366 0.000 0.961 90 D HN 0.386 nan 8.370 nan 0.000 0.460 91 Y N 0.873 121.152 120.300 -0.035 0.000 2.242 91 Y HA -0.005 4.545 4.550 -0.000 0.000 0.291 91 Y C 2.474 178.368 175.900 -0.010 0.000 1.137 91 Y CA 0.299 58.385 58.100 -0.024 0.000 1.181 91 Y CB -0.535 37.907 38.460 -0.030 0.000 0.989 91 Y HN -0.034 nan 8.280 nan 0.000 0.527 92 I N -0.518 120.058 120.570 0.011 0.000 2.202 92 I HA -0.279 3.891 4.170 -0.000 0.000 0.242 92 I C 2.580 178.664 176.117 -0.056 0.000 1.091 92 I CA 1.179 62.517 61.300 0.063 0.000 1.368 92 I CB -0.671 37.288 38.000 -0.068 0.000 1.058 92 I HN 0.160 nan 8.210 nan 0.000 0.410 93 A N 0.160 122.823 122.820 -0.262 0.000 1.902 93 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 93 A C 2.493 179.995 177.584 -0.136 0.000 1.181 93 A CA 2.206 54.070 52.037 -0.288 0.000 0.623 93 A CB -0.738 17.895 19.000 -0.612 0.000 0.818 93 A HN 0.378 nan 8.150 nan 0.000 0.443 94 S N -0.300 115.332 115.700 -0.113 0.000 2.356 94 S HA -0.128 4.342 4.470 -0.000 0.000 0.223 94 S C 1.908 176.482 174.600 -0.043 0.000 1.032 94 S CA 1.457 59.622 58.200 -0.058 0.000 1.005 94 S CB -0.257 62.934 63.200 -0.015 0.000 0.867 94 S HN 0.594 nan 8.310 nan 0.000 0.449 95 E N 0.723 120.914 120.200 -0.015 0.000 2.216 95 E HA 0.026 4.376 4.350 -0.000 0.000 0.192 95 E C 2.229 178.731 176.600 -0.164 0.000 0.988 95 E CA 0.412 56.760 56.400 -0.086 0.000 0.834 95 E CB -0.468 29.172 29.700 -0.099 0.000 0.772 95 E HN 0.338 nan 8.360 nan 0.000 0.479 96 V N 1.861 121.704 119.914 -0.119 0.000 2.358 96 V HA -0.234 3.886 4.120 -0.000 0.000 0.246 96 V C 2.590 178.666 176.094 -0.030 0.000 1.047 96 V CA 1.955 64.199 62.300 -0.093 0.000 1.035 96 V CB -0.782 31.021 31.823 -0.033 0.000 0.658 96 V HN 0.323 nan 8.190 nan 0.000 0.452 97 S N 0.567 116.252 115.700 -0.024 0.000 2.368 97 S HA -0.285 4.185 4.470 -0.000 0.000 0.224 97 S C 2.054 176.551 174.600 -0.171 0.000 1.029 97 S CA 1.798 59.914 58.200 -0.140 0.000 0.988 97 S CB -0.464 62.596 63.200 -0.233 0.000 0.838 97 S HN 0.627 nan 8.310 nan 0.000 0.462 98 K N 1.614 121.937 120.400 -0.130 0.000 2.057 98 K HA -0.040 4.280 4.320 -0.000 0.000 0.207 98 K C 2.291 178.824 176.600 -0.112 0.000 1.049 98 K CA 1.400 57.618 56.287 -0.115 0.000 0.931 98 K CB -1.022 31.426 32.500 -0.087 0.000 0.714 98 K HN 0.462 nan 8.250 nan 0.000 0.440 99 G N 1.559 110.285 108.800 -0.124 0.000 2.421 99 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.216 99 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.216 99 G C 1.535 176.377 174.900 -0.097 0.000 1.171 99 G CA 0.805 45.829 45.100 -0.126 0.000 0.775 99 G HN 0.226 nan 8.290 nan 0.000 0.543 100 L N 0.683 121.857 121.223 -0.082 0.000 2.046 100 L HA -0.060 4.280 4.340 -0.000 0.000 0.208 100 L C 3.418 180.246 176.870 -0.071 0.000 1.077 100 L CA 1.079 55.887 54.840 -0.053 0.000 0.747 100 L CB -0.407 41.656 42.059 0.006 0.000 0.896 100 L HN 0.311 nan 8.230 nan 0.000 0.432 101 A N 0.155 122.913 122.820 -0.104 0.000 1.898 101 A HA -0.221 4.099 4.320 -0.000 0.000 0.216 101 A C 2.026 179.565 177.584 -0.076 0.000 1.181 101 A CA 2.024 53.998 52.037 -0.106 0.000 0.620 101 A CB -0.796 18.121 19.000 -0.138 0.000 0.819 101 A HN 0.515 nan 8.150 nan 0.000 0.442 102 N N -0.272 118.384 118.700 -0.074 0.000 2.120 102 N HA -0.090 4.649 4.740 -0.000 0.000 0.188 102 N C 1.669 177.150 175.510 -0.048 0.000 1.024 102 N CA 1.238 54.253 53.050 -0.058 0.000 0.852 102 N CB -0.262 38.189 38.487 -0.060 0.000 1.003 102 N HN 0.415 nan 8.380 nan 0.000 0.424 103 L N 0.219 121.411 121.223 -0.053 0.000 2.046 103 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 103 L C 2.631 179.479 176.870 -0.037 0.000 1.077 103 L CA 0.782 55.596 54.840 -0.044 0.000 0.747 103 L CB -0.454 41.577 42.059 -0.047 0.000 0.896 103 L HN 0.182 nan 8.230 nan 0.000 0.432 104 S N 0.028 115.702 115.700 -0.043 0.000 2.370 104 S HA -0.154 4.316 4.470 -0.000 0.000 0.226 104 S C 1.964 176.552 174.600 -0.019 0.000 1.033 104 S CA 1.251 59.426 58.200 -0.042 0.000 1.011 104 S CB -0.165 63.001 63.200 -0.056 0.000 0.852 104 S HN 0.308 nan 8.310 nan 0.000 0.457 105 L N 0.860 122.073 121.223 -0.018 0.000 2.072 105 L HA -0.021 4.319 4.340 -0.000 0.000 0.205 105 L C 2.770 179.640 176.870 -0.000 0.000 1.079 105 L CA 1.703 56.542 54.840 -0.002 0.000 0.752 105 L CB -0.664 41.387 42.059 -0.013 0.000 0.906 105 L HN 0.460 nan 8.230 nan 0.000 0.436 106 E N 0.920 121.113 120.200 -0.011 0.000 2.077 106 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 106 E C 2.068 178.666 176.600 -0.003 0.000 0.989 106 E CA 1.084 57.478 56.400 -0.010 0.000 0.800 106 E CB 0.056 29.745 29.700 -0.018 0.000 0.746 106 E HN 0.479 nan 8.360 nan 0.000 0.452 107 L N 0.103 121.324 121.223 -0.003 0.000 2.592 107 L HA 0.223 4.563 4.340 -0.000 0.000 0.227 107 L C 0.270 177.155 176.870 0.025 0.000 1.127 107 L CA -0.084 54.757 54.840 0.003 0.000 0.884 107 L CB -0.028 42.025 42.059 -0.010 0.000 1.065 107 L HN 0.062 nan 8.230 nan 0.000 0.457 108 R N 1.078 121.605 120.500 0.044 0.000 3.251 108 R HA -0.201 4.139 4.340 -0.000 0.000 0.249 108 R C -0.068 176.328 176.300 0.161 0.000 0.949 108 R CA 0.658 56.828 56.100 0.116 0.000 0.645 108 R CB -1.559 28.803 30.300 0.103 0.000 1.065 108 R HN 0.300 nan 8.270 nan 0.000 0.452 109 K N 0.399 120.814 120.400 0.026 0.000 2.525 109 K HA 0.390 4.710 4.320 -0.000 0.000 0.254 109 K C -2.826 173.627 176.600 -0.245 0.000 0.934 109 K CA -2.309 53.911 56.287 -0.111 0.000 0.802 109 K CB 2.179 34.642 32.500 -0.061 0.000 1.295 109 K HN -0.279 nan 8.250 nan 0.000 0.433 110 P HA 0.139 nan 4.420 nan 0.000 0.267 110 P C -0.972 176.229 177.300 -0.165 0.000 1.205 110 P CA 0.148 63.035 63.100 -0.355 0.000 0.765 110 P CB 0.365 31.797 31.700 -0.447 0.000 0.828 111 I N 2.689 123.196 120.570 -0.105 0.000 2.439 111 I HA 0.261 4.431 4.170 -0.000 0.000 0.285 111 I C 0.602 176.714 176.117 -0.009 0.000 1.021 111 I CA -0.583 60.692 61.300 -0.042 0.000 1.091 111 I CB 2.033 40.014 38.000 -0.031 0.000 1.242 111 I HN 0.281 nan 8.210 nan 0.000 0.439 112 T N 1.937 116.501 114.554 0.016 0.000 2.927 112 T HA 0.512 4.862 4.350 -0.000 0.000 0.281 112 T C -0.665 174.116 174.700 0.136 0.000 0.998 112 T CA -0.515 61.617 62.100 0.053 0.000 1.019 112 T CB 2.028 70.903 68.868 0.013 0.000 1.061 112 T HN 0.263 nan 8.240 nan 0.000 0.518 113 F N 1.586 121.515 119.950 -0.035 0.000 2.307 113 F HA 0.625 5.152 4.527 -0.000 0.000 0.369 113 F C 0.619 176.410 175.800 -0.015 0.000 1.076 113 F CA -1.341 56.643 58.000 -0.028 0.000 1.149 113 F CB 0.502 39.486 39.000 -0.028 0.000 1.410 113 F HN 0.849 nan 8.300 nan 0.000 0.481 114 G N 4.703 113.360 108.800 -0.238 0.000 3.959 114 G HA2 0.385 4.345 3.960 -0.000 0.000 0.298 114 G HA3 0.385 4.345 3.960 -0.000 0.000 0.298 114 G C -0.867 173.823 174.900 -0.350 0.000 1.211 114 G CA -0.141 44.816 45.100 -0.237 0.000 1.001 114 G HN 0.339 nan 8.290 nan 0.000 0.561 115 V N 1.928 121.407 119.914 -0.725 0.000 2.364 115 V HA 0.319 4.439 4.120 -0.000 0.000 0.272 115 V C 0.393 176.212 176.094 -0.457 0.000 1.036 115 V CA -0.776 61.173 62.300 -0.586 0.000 0.880 115 V CB 1.270 32.687 31.823 -0.677 0.000 0.991 115 V HN 0.242 nan 8.190 nan 0.000 0.460 116 I N 4.898 125.347 120.570 -0.200 0.000 2.588 116 I HA 0.226 4.396 4.170 -0.000 0.000 0.283 116 I C 0.616 176.724 176.117 -0.014 0.000 1.119 116 I CA 0.385 61.636 61.300 -0.081 0.000 1.419 116 I CB 1.370 39.356 38.000 -0.023 0.000 1.394 116 I HN 0.747 nan 8.210 nan 0.000 0.562 117 T N 3.332 117.927 114.554 0.067 0.000 3.150 117 T HA 0.723 5.073 4.350 -0.000 0.000 0.383 117 T C -0.427 174.465 174.700 0.321 0.000 1.313 117 T CA -0.754 61.469 62.100 0.206 0.000 1.235 117 T CB 0.881 69.826 68.868 0.129 0.000 1.088 117 T HN 0.597 nan 8.240 nan 0.000 0.556 118 A N 1.876 124.868 122.820 0.288 0.000 2.325 118 A HA 0.669 4.989 4.320 -0.000 0.000 0.333 118 A C 0.766 178.302 177.584 -0.080 0.000 1.155 118 A CA -0.732 51.362 52.037 0.095 0.000 0.814 118 A CB 0.832 19.856 19.000 0.039 0.000 1.206 118 A HN 0.609 nan 8.150 nan 0.000 0.482 119 D N 0.210 120.532 120.400 -0.131 0.000 2.194 119 D HA 0.019 4.659 4.640 -0.000 0.000 0.204 119 D C 0.963 177.155 176.300 -0.180 0.000 0.964 119 D CA 2.104 55.961 54.000 -0.239 0.000 0.846 119 D CB 0.190 40.899 40.800 -0.151 0.000 0.962 119 D HN 0.738 nan 8.370 nan 0.000 0.490 120 T N -2.413 112.078 114.554 -0.105 0.000 2.901 120 T HA 0.317 4.667 4.350 -0.000 0.000 0.293 120 T C 0.862 175.533 174.700 -0.047 0.000 1.084 120 T CA -0.854 61.202 62.100 -0.075 0.000 1.008 120 T CB 2.020 70.850 68.868 -0.064 0.000 1.170 120 T HN -0.170 nan 8.240 nan 0.000 0.509 121 L N 0.952 122.156 121.223 -0.033 0.000 2.046 121 L HA 0.073 4.413 4.340 -0.000 0.000 0.208 121 L C 2.550 179.402 176.870 -0.030 0.000 1.077 121 L CA 2.296 57.125 54.840 -0.019 0.000 0.747 121 L CB -0.974 41.077 42.059 -0.013 0.000 0.896 121 L HN 0.996 nan 8.230 nan 0.000 0.432 122 E N -0.943 119.233 120.200 -0.040 0.000 2.085 122 E HA -0.302 4.048 4.350 -0.000 0.000 0.194 122 E C 2.155 178.711 176.600 -0.074 0.000 0.994 122 E CA 1.639 58.010 56.400 -0.049 0.000 0.801 122 E CB -0.167 29.505 29.700 -0.048 0.000 0.743 122 E HN 0.693 nan 8.360 nan 0.000 0.453 123 Q N -0.229 119.521 119.800 -0.083 0.000 2.124 123 Q HA -0.161 4.179 4.340 -0.000 0.000 0.202 123 Q C 2.175 178.122 176.000 -0.088 0.000 0.977 123 Q CA 1.417 57.150 55.803 -0.116 0.000 0.850 123 Q CB -0.153 28.531 28.738 -0.091 0.000 0.901 123 Q HN 0.386 nan 8.270 nan 0.000 0.429 124 A N 0.762 123.555 122.820 -0.044 0.000 1.902 124 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 124 A C 2.018 179.587 177.584 -0.026 0.000 1.181 124 A CA 1.159 53.185 52.037 -0.019 0.000 0.623 124 A CB -0.604 18.401 19.000 0.008 0.000 0.818 124 A HN 0.314 nan 8.150 nan 0.000 0.443 125 I N -0.353 120.197 120.570 -0.033 0.000 2.226 125 I HA -0.273 3.897 4.170 -0.000 0.000 0.245 125 I C 2.426 178.524 176.117 -0.030 0.000 1.100 125 I CA 1.609 62.892 61.300 -0.029 0.000 1.374 125 I CB -0.503 37.480 38.000 -0.029 0.000 1.057 125 I HN 0.420 nan 8.210 nan 0.000 0.413 126 E N 0.634 120.797 120.200 -0.061 0.000 2.130 126 E HA -0.238 4.112 4.350 -0.000 0.000 0.196 126 E C 1.984 178.581 176.600 -0.005 0.000 0.998 126 E CA 1.160 57.520 56.400 -0.067 0.000 0.806 126 E CB -0.073 29.464 29.700 -0.271 0.000 0.738 126 E HN 0.471 nan 8.360 nan 0.000 0.459 127 R N -0.546 119.942 120.500 -0.020 0.000 2.334 127 R HA 0.224 4.564 4.340 -0.000 0.000 0.216 127 R C 0.445 176.758 176.300 0.021 0.000 0.905 127 R CA 0.230 56.343 56.100 0.023 0.000 1.064 127 R CB 0.884 31.189 30.300 0.010 0.000 1.046 127 R HN -0.071 nan 8.270 nan 0.000 0.508 128 A N 0.565 123.390 122.820 0.010 0.000 3.106 128 A HA 0.492 4.812 4.320 -0.000 0.000 0.306 128 A C 0.755 178.345 177.584 0.010 0.000 1.192 128 A CA 0.005 52.048 52.037 0.011 0.000 0.994 128 A CB -0.061 18.941 19.000 0.002 0.000 1.107 128 A HN 0.299 nan 8.150 nan 0.000 0.585 129 G N -0.271 108.536 108.800 0.011 0.000 2.131 129 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.201 129 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.201 129 G C 0.506 175.400 174.900 -0.009 0.000 1.000 129 G CA 0.921 46.019 45.100 -0.004 0.000 0.680 129 G HN 1.611 nan 8.290 nan 0.000 0.514 130 T N -2.779 111.778 114.554 0.005 0.000 2.412 130 T HA 0.543 4.893 4.350 -0.000 0.000 0.202 130 T C 1.828 176.549 174.700 0.035 0.000 0.848 130 T CA 0.722 62.827 62.100 0.010 0.000 1.196 130 T CB 0.226 69.099 68.868 0.008 0.000 2.323 130 T HN 0.497 nan 8.240 nan 0.000 0.482 131 K N 0.400 120.843 120.400 0.071 0.000 2.362 131 K HA -0.077 4.243 4.320 -0.000 0.000 0.200 131 K C 0.824 177.520 176.600 0.160 0.000 1.046 131 K CA 1.401 57.752 56.287 0.107 0.000 0.952 131 K CB -0.464 32.114 32.500 0.130 0.000 0.753 131 K HN 0.551 nan 8.250 nan 0.000 0.466 132 H N 0.363 119.421 119.070 -0.021 0.000 2.488 132 H HA 0.307 4.863 4.556 -0.000 0.000 0.294 132 H C 0.626 175.942 175.328 -0.019 0.000 1.088 132 H CA 0.355 56.393 56.048 -0.015 0.000 1.086 132 H CB 0.669 30.428 29.762 -0.004 0.000 1.569 132 H HN 0.560 nan 8.280 nan 0.000 0.548 133 G N 0.873 109.705 108.800 0.053 0.000 2.584 133 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.229 133 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.229 133 G C -0.514 174.396 174.900 0.016 0.000 1.320 133 G CA -0.318 44.779 45.100 -0.004 0.000 0.891 133 G HN 0.494 nan 8.290 nan 0.000 0.573 134 N N 0.017 118.731 118.700 0.024 0.000 2.519 134 N HA 0.371 5.111 4.740 -0.000 0.000 0.286 134 N C 0.772 176.348 175.510 0.110 0.000 1.079 134 N CA -0.468 52.619 53.050 0.062 0.000 0.878 134 N CB 1.788 40.316 38.487 0.069 0.000 1.375 134 N HN 0.585 nan 8.380 nan 0.000 0.514 135 K N 2.668 123.110 120.400 0.069 0.000 2.211 135 K HA 0.097 4.417 4.320 -0.000 0.000 0.203 135 K C 1.628 178.255 176.600 0.046 0.000 1.050 135 K CA 1.632 57.949 56.287 0.049 0.000 0.945 135 K CB -0.422 32.075 32.500 -0.005 0.000 0.732 135 K HN 0.664 nan 8.250 nan 0.000 0.451 136 G N -0.438 108.396 108.800 0.057 0.000 2.404 136 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.215 136 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.215 136 G C 1.415 176.354 174.900 0.065 0.000 1.174 136 G CA 0.663 45.786 45.100 0.038 0.000 0.780 136 G HN 0.480 nan 8.290 nan 0.000 0.537 137 W N 1.463 122.737 121.300 -0.043 0.000 2.335 137 W HA -0.064 4.596 4.660 0.000 0.000 0.311 137 W C 2.741 179.228 176.519 -0.053 0.000 1.213 137 W CA 1.782 59.102 57.345 -0.042 0.000 1.274 137 W CB 0.093 29.544 29.460 -0.015 0.000 1.148 137 W HN 0.352 nan 8.180 nan 0.000 0.498 138 E N -0.579 119.787 120.200 0.276 0.000 2.077 138 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 138 E C 2.256 178.866 176.600 0.015 0.000 0.989 138 E CA 1.353 57.853 56.400 0.167 0.000 0.800 138 E CB -0.595 29.195 29.700 0.151 0.000 0.746 138 E HN 0.287 nan 8.360 nan 0.000 0.452 139 A N 1.284 124.097 122.820 -0.011 0.000 1.969 139 A HA -0.018 4.302 4.320 -0.000 0.000 0.218 139 A C 2.331 179.838 177.584 -0.129 0.000 1.169 139 A CA 1.413 53.422 52.037 -0.047 0.000 0.635 139 A CB -0.458 18.518 19.000 -0.040 0.000 0.810 139 A HN 0.280 nan 8.150 nan 0.000 0.445 140 A N -0.422 122.270 122.820 -0.213 0.000 1.873 140 A HA 0.002 4.322 4.320 -0.000 0.000 0.215 140 A C 2.094 179.406 177.584 -0.454 0.000 1.186 140 A CA 1.608 53.415 52.037 -0.385 0.000 0.616 140 A CB -0.609 18.104 19.000 -0.479 0.000 0.823 140 A HN 0.577 nan 8.150 nan 0.000 0.442 141 L N -0.077 120.871 121.223 -0.458 0.000 2.046 141 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 141 L C 2.666 179.384 176.870 -0.253 0.000 1.077 141 L CA 2.434 56.993 54.840 -0.467 0.000 0.747 141 L CB -0.628 41.194 42.059 -0.396 0.000 0.896 141 L HN 0.382 nan 8.230 nan 0.000 0.432 142 S N -0.960 114.649 115.700 -0.151 0.000 2.368 142 S HA -0.189 4.281 4.470 -0.000 0.000 0.225 142 S C 2.141 176.699 174.600 -0.070 0.000 1.030 142 S CA 1.249 59.403 58.200 -0.077 0.000 0.999 142 S CB -0.405 62.776 63.200 -0.032 0.000 0.844 142 S HN 0.613 nan 8.310 nan 0.000 0.459 143 A N 1.118 123.883 122.820 -0.092 0.000 1.930 143 A HA 0.069 4.389 4.320 -0.000 0.000 0.217 143 A C 2.098 179.754 177.584 0.119 0.000 1.175 143 A CA 1.316 53.354 52.037 0.001 0.000 0.627 143 A CB -0.696 18.309 19.000 0.009 0.000 0.815 143 A HN 0.627 nan 8.150 nan 0.000 0.443 144 I N -0.598 119.963 120.570 -0.014 0.000 2.179 144 I HA -0.282 3.888 4.170 -0.000 0.000 0.242 144 I C 2.571 178.720 176.117 0.053 0.000 1.088 144 I CA 1.920 63.268 61.300 0.081 0.000 1.357 144 I CB -0.320 37.589 38.000 -0.153 0.000 1.051 144 I HN 0.531 nan 8.210 nan 0.000 0.409 145 E N 0.721 120.912 120.200 -0.015 0.000 2.051 145 E HA -0.249 4.101 4.350 -0.000 0.000 0.192 145 E C 2.364 178.994 176.600 0.049 0.000 0.991 145 E CA 1.356 57.765 56.400 0.014 0.000 0.799 145 E CB 0.093 29.792 29.700 -0.002 0.000 0.748 145 E HN 0.272 nan 8.360 nan 0.000 0.449 146 M N 0.287 119.901 119.600 0.022 0.000 2.132 146 M HA -0.067 4.413 4.480 -0.000 0.000 0.263 146 M C 2.442 178.744 176.300 0.003 0.000 1.065 146 M CA 1.404 56.701 55.300 -0.006 0.000 1.122 146 M CB -1.057 31.465 32.600 -0.129 0.000 1.365 146 M HN 0.246 nan 8.290 nan 0.000 0.411 147 A N 0.845 123.670 122.820 0.008 0.000 1.902 147 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 147 A C 2.040 179.673 177.584 0.081 0.000 1.181 147 A CA 1.797 53.840 52.037 0.009 0.000 0.623 147 A CB -0.752 18.228 19.000 -0.034 0.000 0.818 147 A HN 0.469 nan 8.150 nan 0.000 0.443 148 N N -0.228 118.524 118.700 0.087 0.000 2.120 148 N HA -0.137 4.603 4.740 -0.000 0.000 0.188 148 N C 1.653 177.245 175.510 0.136 0.000 1.024 148 N CA 1.522 54.628 53.050 0.093 0.000 0.852 148 N CB -0.580 37.953 38.487 0.078 0.000 1.003 148 N HN 0.431 nan 8.380 nan 0.000 0.424 149 L N 0.258 121.587 121.223 0.176 0.000 2.012 149 L HA -0.072 4.268 4.340 -0.000 0.000 0.210 149 L C 1.769 178.793 176.870 0.257 0.000 1.073 149 L CA 1.588 56.564 54.840 0.227 0.000 0.748 149 L CB -0.877 41.342 42.059 0.267 0.000 0.891 149 L HN -0.037 nan 8.230 nan 0.000 0.431 150 F N 0.289 120.250 119.950 0.018 0.000 2.365 150 F HA -0.106 4.421 4.527 -0.000 0.000 0.300 150 F C 2.286 178.092 175.800 0.009 0.000 1.090 150 F CA 0.978 58.977 58.000 -0.001 0.000 1.408 150 F CB -0.620 38.370 39.000 -0.017 0.000 1.060 150 F HN 0.144 nan 8.300 nan 0.000 0.534 151 K N -0.352 120.141 120.400 0.156 0.000 2.209 151 K HA -0.134 4.186 4.320 -0.000 0.000 0.204 151 K C 2.079 178.719 176.600 0.065 0.000 1.048 151 K CA 1.689 58.027 56.287 0.086 0.000 0.940 151 K CB -0.202 32.339 32.500 0.068 0.000 0.729 151 K HN 0.305 nan 8.250 nan 0.000 0.451 152 S N -0.160 115.595 115.700 0.091 0.000 2.497 152 S HA 0.031 4.501 4.470 -0.000 0.000 0.221 152 S C 1.747 176.408 174.600 0.102 0.000 1.037 152 S CA -0.185 58.095 58.200 0.134 0.000 0.920 152 S CB -0.016 63.311 63.200 0.212 0.000 0.800 152 S HN 0.098 nan 8.310 nan 0.000 0.505 153 L N 1.550 122.722 121.223 -0.085 0.000 2.162 153 L HA 0.435 4.775 4.340 -0.000 0.000 0.205 153 L C 1.067 177.662 176.870 -0.459 0.000 1.086 153 L CA 0.960 55.547 54.840 -0.420 0.000 0.778 153 L CB -0.493 41.196 42.059 -0.617 0.000 0.928 153 L HN 0.210 nan 8.230 nan 0.000 0.446 154 R N 0.000 120.239 120.500 -0.435 0.000 2.786 154 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 154 R CA 0.000 55.898 56.100 -0.337 0.000 0.921 154 R CB 0.000 30.201 30.300 -0.165 0.000 0.687 154 R HN 0.000 nan 8.270 nan 0.000 0.535