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 3n3b_1_D DATA FIRST_RESID 3 DATA SEQUENCE QLVYFSSSSE NTQRFIERLG LPAVRIPLNE RERIQVDEPY ILIVPSYGGG DATA SEQUENCE GTAGAVPRQV IRFLNDEHNR ALLRGVIASG NRNFGEAYGR AGDVIARKCG DATA SEQUENCE VPWLYRFELM GTQSDIENVR KGVTEFWQR 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.206 176.000 0.343 0.000 1.003 3 Q CA 0.000 55.859 55.803 0.094 0.000 1.022 3 Q CB 0.000 28.777 28.738 0.064 0.000 1.108 4 L N 1.138 122.532 121.223 0.286 0.000 2.401 4 L HA 0.752 5.093 4.340 0.000 0.000 0.266 4 L C -1.126 175.913 176.870 0.282 0.000 0.991 4 L CA -0.859 54.182 54.840 0.335 0.000 0.818 4 L CB 2.279 44.503 42.059 0.275 0.000 1.321 4 L HN 0.328 nan 8.230 nan 0.000 0.413 5 V N 2.485 122.572 119.914 0.288 0.000 2.656 5 V HA 0.564 4.684 4.120 0.000 0.000 0.307 5 V C -1.182 175.038 176.094 0.211 0.000 1.051 5 V CA -0.666 61.684 62.300 0.083 0.000 0.893 5 V CB 1.781 33.419 31.823 -0.309 0.000 0.999 5 V HN 0.677 nan 8.190 nan 0.000 0.426 6 Y N 3.089 123.384 120.300 -0.008 0.000 2.615 6 Y HA 0.851 5.401 4.550 0.000 0.000 0.341 6 Y C -1.666 174.286 175.900 0.086 0.000 1.089 6 Y CA -1.642 56.506 58.100 0.080 0.000 1.049 6 Y CB 1.844 40.389 38.460 0.142 0.000 1.296 6 Y HN 0.517 nan 8.280 nan 0.000 0.470 7 F N 1.560 121.540 119.950 0.050 0.000 2.532 7 F HA 0.769 5.296 4.527 0.000 0.000 0.321 7 F C -0.966 174.930 175.800 0.159 0.000 1.089 7 F CA -0.571 57.412 58.000 -0.029 0.000 0.926 7 F CB 2.202 41.179 39.000 -0.038 0.000 1.168 7 F HN 0.674 nan 8.300 nan 0.000 0.459 8 S N 3.319 118.500 115.700 -0.864 0.000 2.614 8 S HA 0.578 5.048 4.470 0.000 0.000 0.275 8 S C -0.918 173.191 174.600 -0.820 0.000 1.161 8 S CA -0.541 57.341 58.200 -0.530 0.000 0.969 8 S CB 1.154 64.327 63.200 -0.045 0.000 1.059 8 S HN 0.763 nan 8.310 nan 0.000 0.482 9 S N 2.054 117.478 115.700 -0.459 0.000 2.633 9 S HA 0.133 4.603 4.470 0.000 0.000 0.257 9 S C 1.719 176.242 174.600 -0.127 0.000 1.265 9 S CA 0.012 58.060 58.200 -0.253 0.000 0.980 9 S CB 0.559 63.733 63.200 -0.043 0.000 1.017 9 S HN 0.984 nan 8.310 nan 0.000 0.577 10 S N 0.689 116.351 115.700 -0.063 0.000 2.469 10 S HA -0.115 4.355 4.470 0.000 0.000 0.238 10 S C 1.743 176.347 174.600 0.006 0.000 0.998 10 S CA 1.083 59.267 58.200 -0.027 0.000 0.957 10 S CB -0.732 62.460 63.200 -0.013 0.000 0.764 10 S HN 0.701 nan 8.310 nan 0.000 0.514 11 S N 1.307 117.026 115.700 0.031 0.000 2.428 11 S HA 0.036 4.506 4.470 0.000 0.000 0.230 11 S C 0.569 175.203 174.600 0.055 0.000 1.014 11 S CA 0.557 58.792 58.200 0.057 0.000 0.957 11 S CB -0.757 62.501 63.200 0.097 0.000 0.784 11 S HN 0.633 nan 8.310 nan 0.000 0.499 12 E N 0.751 120.976 120.200 0.043 0.000 2.340 12 E HA -0.174 4.176 4.350 0.000 0.000 0.240 12 E C -0.006 176.647 176.600 0.088 0.000 1.154 12 E CA 0.374 56.803 56.400 0.050 0.000 0.717 12 E CB -1.652 28.071 29.700 0.039 0.000 1.250 12 E HN 0.515 nan 8.360 nan 0.000 0.386 13 N N -0.404 118.360 118.700 0.107 0.000 2.171 13 N HA -0.069 4.671 4.740 0.000 0.000 0.184 13 N C 1.636 177.268 175.510 0.204 0.000 1.021 13 N CA 1.806 54.941 53.050 0.142 0.000 0.854 13 N CB -0.035 38.527 38.487 0.125 0.000 0.994 13 N HN 0.227 nan 8.380 nan 0.000 0.426 14 T N 0.974 115.648 114.554 0.199 0.000 2.857 14 T HA -0.129 4.221 4.350 0.000 0.000 0.266 14 T C 1.914 176.737 174.700 0.205 0.000 1.048 14 T CA 0.975 63.239 62.100 0.274 0.000 1.139 14 T CB -0.116 68.915 68.868 0.273 0.000 0.874 14 T HN 0.177 nan 8.240 nan 0.000 0.455 15 Q N 1.684 121.586 119.800 0.169 0.000 2.061 15 Q HA -0.055 4.285 4.340 0.000 0.000 0.204 15 Q C 2.268 178.292 176.000 0.039 0.000 0.984 15 Q CA 1.648 57.524 55.803 0.122 0.000 0.846 15 Q CB -0.225 28.600 28.738 0.144 0.000 0.902 15 Q HN 0.401 nan 8.270 nan 0.000 0.421 16 R N -1.033 119.517 120.500 0.083 0.000 2.148 16 R HA -0.075 4.265 4.340 0.000 0.000 0.227 16 R C 2.103 178.438 176.300 0.059 0.000 1.103 16 R CA 1.011 57.147 56.100 0.060 0.000 0.983 16 R CB -0.371 29.976 30.300 0.079 0.000 0.874 16 R HN 0.332 nan 8.270 nan 0.000 0.451 17 F N 1.209 121.139 119.950 -0.035 0.000 2.113 17 F HA -0.157 4.370 4.527 0.000 0.000 0.297 17 F C 1.821 177.519 175.800 -0.171 0.000 1.103 17 F CA 1.279 59.225 58.000 -0.091 0.000 1.248 17 F CB -0.125 38.854 39.000 -0.035 0.000 0.999 17 F HN -0.185 nan 8.300 nan 0.000 0.475 18 I N 0.883 121.292 120.570 -0.268 0.000 2.315 18 I HA -0.235 3.935 4.170 0.000 0.000 0.248 18 I C 2.281 178.208 176.117 -0.316 0.000 1.117 18 I CA 1.462 62.500 61.300 -0.436 0.000 1.404 18 I CB -0.678 36.903 38.000 -0.698 0.000 1.071 18 I HN 0.189 nan 8.210 nan 0.000 0.419 19 E N 0.001 120.080 120.200 -0.203 0.000 2.110 19 E HA -0.220 4.130 4.350 0.000 0.000 0.193 19 E C 2.225 178.736 176.600 -0.148 0.000 0.988 19 E CA 1.043 57.366 56.400 -0.129 0.000 0.804 19 E CB -0.089 29.573 29.700 -0.064 0.000 0.745 19 E HN 0.422 nan 8.360 nan 0.000 0.458 20 R N 0.082 120.468 120.500 -0.190 0.000 2.240 20 R HA 0.094 4.435 4.340 0.000 0.000 0.203 20 R C 2.240 178.376 176.300 -0.273 0.000 1.011 20 R CA 0.073 56.060 56.100 -0.189 0.000 1.007 20 R CB 0.090 30.301 30.300 -0.149 0.000 0.911 20 R HN 0.155 nan 8.270 nan 0.000 0.468 21 L N -0.755 120.225 121.223 -0.406 0.000 2.044 21 L HA -0.020 4.320 4.340 0.000 0.000 0.205 21 L C 1.416 178.137 176.870 -0.248 0.000 1.075 21 L CA 1.678 56.256 54.840 -0.436 0.000 0.747 21 L CB -0.104 41.582 42.059 -0.622 0.000 0.903 21 L HN 0.511 nan 8.230 nan 0.000 0.435 22 G N -0.707 107.975 108.800 -0.197 0.000 2.258 22 G HA2 -0.258 3.702 3.960 0.000 0.000 0.233 22 G HA3 -0.258 3.702 3.960 0.000 0.000 0.233 22 G C 0.313 175.159 174.900 -0.090 0.000 1.006 22 G CA 0.094 45.122 45.100 -0.121 0.000 0.620 22 G HN 0.210 nan 8.290 nan 0.000 0.511 23 L N 2.415 123.579 121.223 -0.099 0.000 2.426 23 L HA 0.372 4.712 4.340 0.000 0.000 0.271 23 L C -1.606 175.250 176.870 -0.024 0.000 1.169 23 L CA -1.628 53.184 54.840 -0.047 0.000 0.836 23 L CB 0.367 42.409 42.059 -0.028 0.000 1.112 23 L HN -0.011 nan 8.230 nan 0.000 0.465 24 P HA 0.230 nan 4.420 nan 0.000 0.267 24 P C -0.997 176.341 177.300 0.064 0.000 1.209 24 P CA 0.039 63.154 63.100 0.025 0.000 0.763 24 P CB 0.887 32.597 31.700 0.018 0.000 0.816 25 A N 2.836 125.717 122.820 0.101 0.000 2.572 25 A HA 0.613 4.933 4.320 0.000 0.000 0.295 25 A C -1.327 176.391 177.584 0.223 0.000 1.072 25 A CA -0.695 51.455 52.037 0.189 0.000 0.691 25 A CB 1.676 20.820 19.000 0.239 0.000 1.291 25 A HN 0.402 nan 8.150 nan 0.000 0.404 26 V N 1.706 121.713 119.914 0.154 0.000 2.483 26 V HA 0.653 4.774 4.120 0.000 0.000 0.295 26 V C 0.159 176.110 176.094 -0.239 0.000 1.035 26 V CA -0.746 61.557 62.300 0.005 0.000 0.896 26 V CB 1.494 33.295 31.823 -0.036 0.000 0.986 26 V HN 0.949 nan 8.190 nan 0.000 0.447 27 R N 5.387 125.642 120.500 -0.409 0.000 2.312 27 R HA 0.518 4.859 4.340 0.000 0.000 0.311 27 R C -0.585 175.444 176.300 -0.452 0.000 1.004 27 R CA -0.651 54.965 56.100 -0.807 0.000 0.902 27 R CB 0.958 30.844 30.300 -0.692 0.000 1.073 27 R HN 0.759 nan 8.270 nan 0.000 0.457 28 I N 7.327 127.635 120.570 -0.436 0.000 2.505 28 I HA 0.104 4.274 4.170 0.000 0.000 0.287 28 I C -1.818 174.273 176.117 -0.043 0.000 1.104 28 I CA -1.799 59.361 61.300 -0.233 0.000 1.387 28 I CB 0.860 38.730 38.000 -0.217 0.000 1.404 28 I HN 0.422 nan 8.210 nan 0.000 0.528 29 P HA -0.102 nan 4.420 nan 0.000 0.264 29 P C 0.765 178.118 177.300 0.089 0.000 1.183 29 P CA -0.087 63.012 63.100 -0.001 0.000 0.763 29 P CB 0.655 32.357 31.700 0.003 0.000 0.807 30 L N 2.354 123.603 121.223 0.044 0.000 2.141 30 L HA -0.036 4.304 4.340 0.000 0.000 0.209 30 L C 0.760 177.684 176.870 0.089 0.000 1.094 30 L CA 1.490 56.381 54.840 0.085 0.000 0.763 30 L CB -0.652 41.394 42.059 -0.022 0.000 0.908 30 L HN 0.477 nan 8.230 nan 0.000 0.437 31 N N 1.126 119.853 118.700 0.045 0.000 2.483 31 N HA -0.099 4.641 4.740 0.000 0.000 0.264 31 N C 0.999 176.530 175.510 0.034 0.000 1.197 31 N CA 0.158 53.227 53.050 0.031 0.000 0.927 31 N CB 0.977 39.474 38.487 0.016 0.000 1.065 31 N HN 0.167 nan 8.380 nan 0.000 0.461 32 E N 2.591 122.804 120.200 0.022 0.000 2.077 32 E HA -0.173 4.177 4.350 0.000 0.000 0.193 32 E C 0.425 177.031 176.600 0.009 0.000 0.989 32 E CA 1.121 57.527 56.400 0.011 0.000 0.800 32 E CB 0.119 29.819 29.700 -0.001 0.000 0.746 32 E HN 0.512 nan 8.360 nan 0.000 0.452 33 R N 1.251 121.756 120.500 0.009 0.000 4.017 33 R HA 0.125 4.465 4.340 0.000 0.000 0.272 33 R C -0.587 175.719 176.300 0.011 0.000 1.516 33 R CA 0.090 56.195 56.100 0.008 0.000 1.519 33 R CB 0.063 30.366 30.300 0.004 0.000 1.422 33 R HN -0.025 nan 8.270 nan 0.000 0.719 34 E N 1.009 121.219 120.200 0.017 0.000 2.293 34 E HA 0.296 4.646 4.350 0.000 0.000 0.270 34 E C -0.836 175.780 176.600 0.027 0.000 0.879 34 E CA -1.090 55.321 56.400 0.018 0.000 0.756 34 E CB 2.297 32.006 29.700 0.015 0.000 1.208 34 E HN 0.226 nan 8.360 nan 0.000 0.428 35 R N 1.425 121.940 120.500 0.024 0.000 2.438 35 R HA 0.385 4.725 4.340 0.000 0.000 0.287 35 R C -0.407 175.923 176.300 0.049 0.000 1.077 35 R CA -0.122 55.998 56.100 0.034 0.000 1.034 35 R CB 0.396 30.709 30.300 0.022 0.000 0.993 35 R HN 0.311 nan 8.270 nan 0.000 0.459 36 I N 1.848 122.471 120.570 0.088 0.000 2.563 36 I HA 0.159 4.329 4.170 0.000 0.000 0.285 36 I C -1.420 174.819 176.117 0.204 0.000 1.123 36 I CA 0.087 61.467 61.300 0.134 0.000 1.059 36 I CB 1.537 39.623 38.000 0.143 0.000 1.229 36 I HN 0.568 nan 8.210 nan 0.000 0.442 37 Q N 4.873 124.765 119.800 0.155 0.000 2.359 37 Q HA 0.731 5.072 4.340 0.000 0.000 0.274 37 Q C -1.802 174.297 176.000 0.164 0.000 1.074 37 Q CA -0.925 54.976 55.803 0.164 0.000 0.810 37 Q CB 3.508 32.300 28.738 0.089 0.000 1.342 37 Q HN 0.512 nan 8.270 nan 0.000 0.427 38 V N 1.595 121.631 119.914 0.204 0.000 2.735 38 V HA 0.273 4.394 4.120 0.000 0.000 0.310 38 V C -1.066 175.164 176.094 0.227 0.000 1.061 38 V CA -0.173 62.224 62.300 0.162 0.000 0.913 38 V CB 2.095 33.969 31.823 0.085 0.000 1.005 38 V HN 0.847 nan 8.190 nan 0.000 0.428 39 D N 2.269 122.780 120.400 0.184 0.000 2.379 39 D HA 0.189 4.829 4.640 0.000 0.000 0.218 39 D C 0.164 176.547 176.300 0.137 0.000 1.006 39 D CA 0.556 54.680 54.000 0.207 0.000 0.893 39 D CB 0.476 41.363 40.800 0.146 0.000 1.019 39 D HN 0.687 nan 8.370 nan 0.000 0.503 40 E N 1.580 121.850 120.200 0.117 0.000 2.231 40 E HA 0.274 4.624 4.350 0.000 0.000 0.277 40 E C -2.314 174.385 176.600 0.166 0.000 0.999 40 E CA -2.166 54.284 56.400 0.083 0.000 0.827 40 E CB 1.342 31.056 29.700 0.023 0.000 1.101 40 E HN -0.008 nan 8.360 nan 0.000 0.393 41 P HA -0.079 nan 4.420 nan 0.000 0.266 41 P C -1.238 176.259 177.300 0.327 0.000 1.193 41 P CA 0.615 63.837 63.100 0.203 0.000 0.770 41 P CB 0.111 31.895 31.700 0.140 0.000 0.836 42 Y N -0.437 120.107 120.300 0.406 0.000 2.625 42 Y HA 0.732 5.282 4.550 0.000 0.000 0.338 42 Y C -1.045 175.167 175.900 0.520 0.000 1.123 42 Y CA -1.585 56.796 58.100 0.467 0.000 1.046 42 Y CB 0.922 39.565 38.460 0.304 0.000 1.299 42 Y HN 0.104 nan 8.280 nan 0.000 0.464 43 I N 2.942 123.869 120.570 0.595 0.000 2.404 43 I HA 0.334 4.504 4.170 0.000 0.000 0.293 43 I C -1.080 175.305 176.117 0.447 0.000 0.992 43 I CA -0.937 60.551 61.300 0.312 0.000 1.149 43 I CB 1.772 39.853 38.000 0.136 0.000 1.315 43 I HN 0.556 nan 8.210 nan 0.000 0.446 44 L N 7.935 129.384 121.223 0.378 0.000 2.312 44 L HA 0.545 4.885 4.340 0.000 0.000 0.281 44 L C -0.660 176.385 176.870 0.292 0.000 1.070 44 L CA 0.062 55.141 54.840 0.398 0.000 0.805 44 L CB 0.943 43.253 42.059 0.418 0.000 1.174 44 L HN 0.378 nan 8.230 nan 0.000 0.434 45 I N 5.802 126.559 120.570 0.311 0.000 2.382 45 I HA 0.437 4.607 4.170 0.000 0.000 0.285 45 I C -1.000 175.279 176.117 0.270 0.000 1.007 45 I CA -0.678 60.804 61.300 0.304 0.000 1.142 45 I CB 1.578 39.808 38.000 0.382 0.000 1.289 45 I HN 0.226 nan 8.210 nan 0.000 0.453 46 V N 7.354 127.374 119.914 0.176 0.000 2.604 46 V HA 0.527 4.647 4.120 0.000 0.000 0.305 46 V C -2.296 173.832 176.094 0.057 0.000 1.043 46 V CA -1.817 60.573 62.300 0.150 0.000 0.888 46 V CB 1.881 33.754 31.823 0.084 0.000 0.995 46 V HN 0.515 nan 8.190 nan 0.000 0.429 47 P HA 0.369 nan 4.420 nan 0.000 0.278 47 P C -0.608 176.657 177.300 -0.058 0.000 1.258 47 P CA -0.388 62.703 63.100 -0.015 0.000 0.811 47 P CB 1.173 32.940 31.700 0.112 0.000 1.063 48 S N 0.576 116.113 115.700 -0.272 0.000 2.489 48 S HA 0.444 4.914 4.470 0.000 0.000 0.291 48 S C -0.733 173.564 174.600 -0.506 0.000 1.151 48 S CA -0.091 57.940 58.200 -0.281 0.000 1.082 48 S CB 0.245 63.272 63.200 -0.289 0.000 1.019 48 S HN 0.363 nan 8.310 nan 0.000 0.492 49 Y N 0.691 120.904 120.300 -0.144 0.000 2.555 49 Y HA 0.331 4.881 4.550 0.000 0.000 0.317 49 Y C 0.910 176.724 175.900 -0.144 0.000 0.928 49 Y CA -0.711 57.305 58.100 -0.140 0.000 1.116 49 Y CB 0.591 39.012 38.460 -0.064 0.000 1.169 49 Y HN 0.819 nan 8.280 nan 0.000 0.627 50 G N 0.144 108.875 108.800 -0.115 0.000 2.354 50 G HA2 0.382 4.342 3.960 0.000 0.000 0.266 50 G HA3 0.382 4.342 3.960 0.000 0.000 0.266 50 G C 0.802 175.661 174.900 -0.069 0.000 1.242 50 G CA 0.308 45.353 45.100 -0.092 0.000 0.923 50 G HN 0.600 nan 8.290 nan 0.000 0.476 51 G N 2.092 110.878 108.800 -0.022 0.000 2.629 51 G HA2 0.392 4.353 3.960 0.000 0.000 0.213 51 G HA3 0.392 4.353 3.960 0.000 0.000 0.213 51 G C 1.035 175.938 174.900 0.004 0.000 1.425 51 G CA 1.126 46.225 45.100 -0.001 0.000 0.929 51 G HN 0.964 nan 8.290 nan 0.000 0.527 52 G N -0.986 107.817 108.800 0.005 0.000 2.581 52 G HA2 0.430 4.390 3.960 0.000 0.000 0.194 52 G HA3 0.430 4.390 3.960 0.000 0.000 0.194 52 G C 1.312 176.215 174.900 0.005 0.000 1.814 52 G CA 1.050 46.156 45.100 0.011 0.000 0.745 52 G HN 0.698 nan 8.290 nan 0.000 0.802 53 G N 0.255 109.056 108.800 0.003 0.000 2.733 53 G HA2 0.137 4.097 3.960 0.000 0.000 0.213 53 G HA3 0.137 4.097 3.960 0.000 0.000 0.213 53 G C 0.715 175.611 174.900 -0.007 0.000 1.351 53 G CA 1.460 46.560 45.100 -0.001 0.000 0.853 53 G HN 0.513 nan 8.290 nan 0.000 0.590 54 T N 2.326 116.875 114.554 -0.009 0.000 3.162 54 T HA 0.495 4.845 4.350 0.000 0.000 0.264 54 T C 0.420 175.109 174.700 -0.018 0.000 0.959 54 T CA 0.173 62.264 62.100 -0.014 0.000 1.118 54 T CB 0.271 69.131 68.868 -0.014 0.000 0.979 54 T HN 0.534 nan 8.240 nan 0.000 0.679 55 A N 2.743 125.549 122.820 -0.023 0.000 2.438 55 A HA 0.509 4.830 4.320 0.000 0.000 0.280 55 A C 1.220 178.782 177.584 -0.036 0.000 1.160 55 A CA -0.587 51.432 52.037 -0.030 0.000 0.821 55 A CB -0.011 18.966 19.000 -0.038 0.000 1.101 55 A HN 0.797 nan 8.150 nan 0.000 0.515 56 G N 2.183 110.965 108.800 -0.030 0.000 3.506 56 G HA2 0.415 4.375 3.960 0.000 0.000 0.268 56 G HA3 0.415 4.375 3.960 0.000 0.000 0.268 56 G C 0.922 175.806 174.900 -0.025 0.000 0.959 56 G CA 0.418 45.499 45.100 -0.032 0.000 1.823 56 G HN 1.102 nan 8.290 nan 0.000 0.615 57 A N 1.079 123.872 122.820 -0.046 0.000 1.972 57 A HA 0.121 4.441 4.320 0.000 0.000 0.219 57 A C 1.252 178.818 177.584 -0.029 0.000 1.169 57 A CA 0.743 52.748 52.037 -0.054 0.000 0.635 57 A CB 0.092 19.028 19.000 -0.106 0.000 0.810 57 A HN 0.414 nan 8.150 nan 0.000 0.446 58 V N 1.971 121.854 119.914 -0.051 0.000 2.432 58 V HA 0.238 4.359 4.120 0.000 0.000 0.271 58 V C -2.285 173.763 176.094 -0.077 0.000 1.046 58 V CA -1.643 60.623 62.300 -0.058 0.000 0.945 58 V CB 0.802 32.582 31.823 -0.073 0.000 0.992 58 V HN 0.211 nan 8.190 nan 0.000 0.471 59 P HA 0.204 nan 4.420 nan 0.000 0.269 59 P C 0.859 177.988 177.300 -0.285 0.000 1.215 59 P CA -0.193 62.758 63.100 -0.249 0.000 0.780 59 P CB 0.637 32.030 31.700 -0.511 0.000 0.898 60 R N 1.194 121.550 120.500 -0.241 0.000 2.091 60 R HA -0.218 4.122 4.340 0.000 0.000 0.238 60 R C 1.929 178.112 176.300 -0.195 0.000 1.136 60 R CA 1.796 57.792 56.100 -0.172 0.000 0.959 60 R CB -0.293 29.935 30.300 -0.120 0.000 0.856 60 R HN 0.562 nan 8.270 nan 0.000 0.437 61 Q N -0.257 119.347 119.800 -0.327 0.000 2.124 61 Q HA -0.090 4.250 4.340 0.000 0.000 0.202 61 Q C 2.093 177.963 176.000 -0.217 0.000 0.977 61 Q CA 1.196 56.834 55.803 -0.276 0.000 0.850 61 Q CB -0.011 28.522 28.738 -0.342 0.000 0.901 61 Q HN 0.141 nan 8.270 nan 0.000 0.429 62 V N 0.228 119.940 119.914 -0.336 0.000 2.453 62 V HA -0.204 3.916 4.120 0.000 0.000 0.247 62 V C 1.955 178.068 176.094 0.031 0.000 1.048 62 V CA 1.386 63.618 62.300 -0.114 0.000 1.049 62 V CB -0.485 31.244 31.823 -0.157 0.000 0.672 62 V HN 0.334 nan 8.190 nan 0.000 0.457 63 I N -0.528 120.015 120.570 -0.044 0.000 2.179 63 I HA -0.182 3.989 4.170 0.000 0.000 0.242 63 I C 2.777 178.898 176.117 0.006 0.000 1.088 63 I CA 1.359 62.648 61.300 -0.019 0.000 1.357 63 I CB -0.495 37.476 38.000 -0.048 0.000 1.051 63 I HN 0.158 nan 8.210 nan 0.000 0.409 64 R N 0.213 120.715 120.500 0.004 0.000 2.120 64 R HA -0.170 4.170 4.340 0.000 0.000 0.234 64 R C 2.260 178.601 176.300 0.069 0.000 1.123 64 R CA 1.423 57.535 56.100 0.022 0.000 0.975 64 R CB -0.768 29.540 30.300 0.012 0.000 0.866 64 R HN 0.349 nan 8.270 nan 0.000 0.446 65 F N 1.098 121.022 119.950 -0.043 0.000 2.163 65 F HA -0.044 4.484 4.527 0.000 0.000 0.297 65 F C 1.910 177.718 175.800 0.014 0.000 1.094 65 F CA 1.134 59.122 58.000 -0.020 0.000 1.290 65 F CB -0.144 38.836 39.000 -0.034 0.000 1.017 65 F HN -0.142 nan 8.300 nan 0.000 0.483 66 L N -0.039 121.157 121.223 -0.045 0.000 2.418 66 L HA -0.052 4.288 4.340 0.000 0.000 0.218 66 L C 1.701 178.512 176.870 -0.099 0.000 1.125 66 L CA 0.738 55.511 54.840 -0.112 0.000 0.835 66 L CB -0.729 41.351 42.059 0.034 0.000 0.953 66 L HN 0.172 nan 8.230 nan 0.000 0.454 67 N N -0.618 118.042 118.700 -0.067 0.000 2.381 67 N HA -0.133 4.607 4.740 0.000 0.000 0.182 67 N C 0.583 176.056 175.510 -0.061 0.000 1.025 67 N CA 0.172 53.192 53.050 -0.050 0.000 0.888 67 N CB 0.133 38.602 38.487 -0.030 0.000 0.965 67 N HN 0.216 nan 8.380 nan 0.000 0.438 68 D N 1.093 121.432 120.400 -0.101 0.000 2.383 68 D HA -0.014 4.626 4.640 0.000 0.000 0.252 68 D C 0.507 176.762 176.300 -0.076 0.000 1.166 68 D CA 0.308 54.256 54.000 -0.087 0.000 0.879 68 D CB 0.896 41.624 40.800 -0.120 0.000 1.164 68 D HN 0.192 nan 8.370 nan 0.000 0.462 69 E N 2.039 122.227 120.200 -0.020 0.000 2.208 69 E HA -0.206 4.144 4.350 0.000 0.000 0.193 69 E C 1.269 177.881 176.600 0.019 0.000 0.988 69 E CA 0.592 56.989 56.400 -0.004 0.000 0.828 69 E CB 0.130 29.837 29.700 0.012 0.000 0.763 69 E HN 0.576 nan 8.360 nan 0.000 0.478 70 H N 0.922 119.965 119.070 -0.046 0.000 2.395 70 H HA 0.026 4.582 4.556 0.000 0.000 0.299 70 H C 1.571 176.889 175.328 -0.016 0.000 1.070 70 H CA 1.856 57.891 56.048 -0.022 0.000 1.356 70 H CB 0.139 29.891 29.762 -0.016 0.000 1.401 70 H HN 0.089 nan 8.280 nan 0.000 0.524 71 N N -0.344 118.314 118.700 -0.070 0.000 2.171 71 N HA -0.104 4.636 4.740 0.000 0.000 0.184 71 N C 1.917 177.398 175.510 -0.048 0.000 1.021 71 N CA 0.577 53.521 53.050 -0.177 0.000 0.854 71 N CB -0.003 38.049 38.487 -0.725 0.000 0.994 71 N HN 0.212 nan 8.380 nan 0.000 0.426 72 R N 0.958 121.397 120.500 -0.101 0.000 2.120 72 R HA -0.015 4.325 4.340 0.000 0.000 0.234 72 R C 1.951 178.230 176.300 -0.034 0.000 1.123 72 R CA 1.133 57.207 56.100 -0.043 0.000 0.975 72 R CB -0.107 30.161 30.300 -0.053 0.000 0.866 72 R HN 0.191 nan 8.270 nan 0.000 0.446 73 A N 0.387 123.176 122.820 -0.053 0.000 2.015 73 A HA -0.045 4.276 4.320 0.000 0.000 0.219 73 A C 1.866 179.414 177.584 -0.059 0.000 1.163 73 A CA 0.838 52.841 52.037 -0.056 0.000 0.646 73 A CB -0.108 18.851 19.000 -0.068 0.000 0.806 73 A HN 0.308 nan 8.150 nan 0.000 0.448 74 L N -0.640 120.555 121.223 -0.048 0.000 2.592 74 L HA 0.216 4.556 4.340 0.000 0.000 0.227 74 L C 0.456 177.145 176.870 -0.301 0.000 1.127 74 L CA -0.450 54.374 54.840 -0.027 0.000 0.884 74 L CB -0.074 42.066 42.059 0.135 0.000 1.065 74 L HN 0.342 nan 8.230 nan 0.000 0.457 75 L N 0.184 121.159 121.223 -0.414 0.000 2.410 75 L HA 0.070 4.410 4.340 0.000 0.000 0.273 75 L C 0.937 177.662 176.870 -0.242 0.000 1.152 75 L CA 0.702 55.172 54.840 -0.618 0.000 0.855 75 L CB 0.672 42.584 42.059 -0.247 0.000 1.129 75 L HN -0.001 nan 8.230 nan 0.000 0.463 76 R N 2.452 122.844 120.500 -0.179 0.000 2.507 76 R HA 0.519 4.859 4.340 0.000 0.000 0.230 76 R C -0.163 176.138 176.300 0.001 0.000 0.897 76 R CA 0.391 56.499 56.100 0.013 0.000 1.006 76 R CB 0.957 31.352 30.300 0.158 0.000 1.341 76 R HN 0.841 nan 8.270 nan 0.000 0.604 77 G N -1.134 107.599 108.800 -0.112 0.000 2.601 77 G HA2 0.459 4.419 3.960 0.000 0.000 0.291 77 G HA3 0.459 4.419 3.960 0.000 0.000 0.291 77 G C -2.052 172.815 174.900 -0.055 0.000 1.456 77 G CA -0.284 44.710 45.100 -0.177 0.000 0.804 77 G HN 0.006 nan 8.290 nan 0.000 0.499 78 V N 1.101 121.027 119.914 0.020 0.000 2.638 78 V HA 0.736 4.856 4.120 0.000 0.000 0.306 78 V C -0.908 175.331 176.094 0.241 0.000 1.052 78 V CA -0.847 61.527 62.300 0.124 0.000 0.885 78 V CB 1.414 33.287 31.823 0.085 0.000 0.999 78 V HN 0.656 nan 8.190 nan 0.000 0.424 79 I N 6.014 126.728 120.570 0.240 0.000 2.377 79 I HA 0.751 4.921 4.170 0.000 0.000 0.293 79 I C 0.347 176.620 176.117 0.260 0.000 0.987 79 I CA -0.489 60.996 61.300 0.309 0.000 1.185 79 I CB 1.907 40.103 38.000 0.327 0.000 1.341 79 I HN 0.726 nan 8.210 nan 0.000 0.455 80 A N 4.538 127.522 122.820 0.274 0.000 2.304 80 A HA 0.678 4.998 4.320 0.000 0.000 0.323 80 A C -0.324 177.045 177.584 -0.359 0.000 1.195 80 A CA -0.400 51.653 52.037 0.027 0.000 0.826 80 A CB 1.385 20.466 19.000 0.134 0.000 1.184 80 A HN 0.620 nan 8.150 nan 0.000 0.496 81 S N 1.166 116.560 115.700 -0.509 0.000 2.608 81 S HA 0.880 5.350 4.470 0.000 0.000 0.291 81 S C 0.438 174.770 174.600 -0.446 0.000 1.146 81 S CA 0.435 58.113 58.200 -0.871 0.000 1.043 81 S CB 1.274 64.006 63.200 -0.780 0.000 1.037 81 S HN 2.035 nan 8.310 nan 0.000 0.520 82 G N 2.829 111.443 108.800 -0.310 0.000 2.552 82 G HA2 0.233 4.194 3.960 0.000 0.000 0.137 82 G HA3 0.233 4.194 3.960 0.000 0.000 0.137 82 G C -1.734 173.268 174.900 0.170 0.000 1.135 82 G CA -0.477 44.587 45.100 -0.060 0.000 1.047 82 G HN 0.753 nan 8.290 nan 0.000 0.501 83 N N -0.385 118.550 118.700 0.392 0.000 2.455 83 N HA 0.281 5.021 4.740 0.000 0.000 0.285 83 N C 0.780 176.330 175.510 0.067 0.000 1.080 83 N CA -0.580 52.610 53.050 0.234 0.000 0.932 83 N CB 2.506 41.154 38.487 0.268 0.000 1.610 83 N HN 0.504 nan 8.380 nan 0.000 0.493 84 R N 1.223 121.431 120.500 -0.486 0.000 2.193 84 R HA 0.006 4.346 4.340 0.000 0.000 0.229 84 R C 0.604 176.743 176.300 -0.269 0.000 1.110 84 R CA 0.846 56.543 56.100 -0.671 0.000 0.988 84 R CB 0.048 29.954 30.300 -0.656 0.000 0.871 84 R HN 0.490 nan 8.270 nan 0.000 0.458 85 N N 0.166 118.705 118.700 -0.269 0.000 2.573 85 N HA -0.107 4.633 4.740 0.000 0.000 0.187 85 N C 0.526 175.798 175.510 -0.396 0.000 1.107 85 N CA 0.947 53.792 53.050 -0.342 0.000 0.918 85 N CB -0.038 38.187 38.487 -0.436 0.000 0.966 85 N HN 0.181 nan 8.380 nan 0.000 0.448 86 F N 0.021 119.954 119.950 -0.030 0.000 2.732 86 F HA 0.271 4.798 4.527 0.000 0.000 0.303 86 F C 1.941 177.753 175.800 0.021 0.000 1.110 86 F CA 0.103 58.106 58.000 0.004 0.000 1.355 86 F CB -0.244 38.767 39.000 0.019 0.000 1.081 86 F HN 0.013 nan 8.300 nan 0.000 0.565 87 G N 0.928 109.801 108.800 0.122 0.000 2.536 87 G HA2 -0.365 3.595 3.960 0.000 0.000 0.280 87 G HA3 -0.365 3.595 3.960 0.000 0.000 0.280 87 G C 1.064 176.049 174.900 0.143 0.000 1.152 87 G CA 0.397 45.552 45.100 0.092 0.000 0.970 87 G HN 0.326 nan 8.290 nan 0.000 0.549 88 E N 1.145 121.414 120.200 0.114 0.000 2.338 88 E HA 0.220 4.570 4.350 0.000 0.000 0.197 88 E C 2.500 179.171 176.600 0.118 0.000 1.007 88 E CA 0.808 57.275 56.400 0.112 0.000 0.849 88 E CB -0.133 29.610 29.700 0.071 0.000 0.774 88 E HN 0.735 nan 8.360 nan 0.000 0.506 89 A N 0.695 123.594 122.820 0.131 0.000 2.278 89 A HA -0.041 4.279 4.320 0.000 0.000 0.212 89 A C 0.269 177.927 177.584 0.122 0.000 1.213 89 A CA -0.304 51.783 52.037 0.084 0.000 0.840 89 A CB -0.326 18.708 19.000 0.055 0.000 0.866 89 A HN 0.268 nan 8.150 nan 0.000 0.489 90 Y N 1.399 121.745 120.300 0.077 0.000 2.650 90 Y HA 0.351 4.901 4.550 0.000 0.000 0.342 90 Y C 1.198 177.154 175.900 0.094 0.000 1.110 90 Y CA 0.182 58.331 58.100 0.083 0.000 1.438 90 Y CB -0.381 38.130 38.460 0.086 0.000 1.181 90 Y HN 0.504 nan 8.280 nan 0.000 0.526 91 G N 5.079 113.702 108.800 -0.296 0.000 2.246 91 G HA2 -0.374 3.586 3.960 0.000 0.000 0.273 91 G HA3 -0.374 3.586 3.960 0.000 0.000 0.273 91 G C 1.099 175.810 174.900 -0.315 0.000 1.055 91 G CA 0.502 45.420 45.100 -0.303 0.000 0.851 91 G HN 0.731 nan 8.290 nan 0.000 0.500 92 R N 0.358 120.707 120.500 -0.252 0.000 2.120 92 R HA 0.168 4.508 4.340 0.000 0.000 0.234 92 R C 2.891 178.986 176.300 -0.341 0.000 1.123 92 R CA 2.653 58.591 56.100 -0.271 0.000 0.975 92 R CB -0.565 29.633 30.300 -0.170 0.000 0.866 92 R HN 0.896 nan 8.270 nan 0.000 0.446 93 A N -0.646 121.994 122.820 -0.299 0.000 2.015 93 A HA 0.003 4.323 4.320 0.000 0.000 0.219 93 A C 2.252 179.612 177.584 -0.373 0.000 1.163 93 A CA 1.502 53.384 52.037 -0.259 0.000 0.646 93 A CB -1.104 17.801 19.000 -0.159 0.000 0.806 93 A HN 0.497 nan 8.150 nan 0.000 0.448 94 G N 1.119 109.556 108.800 -0.605 0.000 2.484 94 G HA2 -0.293 3.667 3.960 0.000 0.000 0.215 94 G HA3 -0.293 3.667 3.960 0.000 0.000 0.215 94 G C 1.232 175.459 174.900 -1.122 0.000 1.219 94 G CA 1.292 45.798 45.100 -0.990 0.000 0.791 94 G HN 0.681 nan 8.290 nan 0.000 0.550 95 D N 0.467 120.047 120.400 -1.366 0.000 2.269 95 D HA -0.045 4.596 4.640 0.000 0.000 0.208 95 D C 2.464 178.537 176.300 -0.377 0.000 0.963 95 D CA 0.628 54.176 54.000 -0.754 0.000 0.864 95 D CB -0.485 39.952 40.800 -0.606 0.000 0.936 95 D HN 0.255 nan 8.370 nan 0.000 0.505 96 V N 1.251 120.954 119.914 -0.353 0.000 2.307 96 V HA -0.199 3.921 4.120 0.000 0.000 0.245 96 V C 2.687 178.686 176.094 -0.159 0.000 1.045 96 V CA 1.201 63.377 62.300 -0.208 0.000 1.024 96 V CB -0.350 31.365 31.823 -0.180 0.000 0.651 96 V HN 0.167 nan 8.190 nan 0.000 0.449 97 I N 0.270 120.735 120.570 -0.175 0.000 2.353 97 I HA -0.149 4.021 4.170 0.000 0.000 0.248 97 I C 2.605 178.669 176.117 -0.088 0.000 1.119 97 I CA 1.207 62.445 61.300 -0.104 0.000 1.417 97 I CB -0.547 37.408 38.000 -0.074 0.000 1.078 97 I HN 0.260 nan 8.210 nan 0.000 0.421 98 A N 0.917 123.658 122.820 -0.131 0.000 1.933 98 A HA -0.171 4.149 4.320 0.000 0.000 0.218 98 A C 2.408 179.969 177.584 -0.039 0.000 1.175 98 A CA 1.444 53.441 52.037 -0.066 0.000 0.628 98 A CB -0.443 18.524 19.000 -0.055 0.000 0.814 98 A HN 0.320 nan 8.150 nan 0.000 0.444 99 R N -1.002 119.460 120.500 -0.062 0.000 2.127 99 R HA 0.029 4.369 4.340 0.000 0.000 0.217 99 R C 2.245 178.525 176.300 -0.033 0.000 1.074 99 R CA 1.125 57.202 56.100 -0.039 0.000 0.991 99 R CB -0.135 30.137 30.300 -0.047 0.000 0.895 99 R HN 0.510 nan 8.270 nan 0.000 0.450 100 K N 0.256 120.631 120.400 -0.043 0.000 2.076 100 K HA -0.058 4.262 4.320 0.000 0.000 0.204 100 K C 1.500 178.087 176.600 -0.022 0.000 1.051 100 K CA 1.122 57.389 56.287 -0.033 0.000 0.949 100 K CB 0.170 32.647 32.500 -0.039 0.000 0.726 100 K HN 0.174 nan 8.250 nan 0.000 0.443 101 C N -0.114 119.174 119.300 -0.020 0.000 2.673 101 C HA 0.279 4.739 4.460 0.000 0.000 0.264 101 C C 1.167 176.153 174.990 -0.007 0.000 1.304 101 C CA 0.148 59.160 59.018 -0.012 0.000 1.727 101 C CB -0.303 27.433 27.740 -0.006 0.000 1.932 101 C HN 0.773 nan 8.230 nan 0.000 0.563 102 G N 1.416 110.213 108.800 -0.005 0.000 2.182 102 G HA2 -0.153 3.807 3.960 0.000 0.000 0.248 102 G HA3 -0.153 3.807 3.960 0.000 0.000 0.248 102 G C -0.030 174.879 174.900 0.014 0.000 1.042 102 G CA 0.508 45.611 45.100 0.004 0.000 0.775 102 G HN 0.970 nan 8.290 nan 0.000 0.501 103 V N -2.717 117.206 119.914 0.015 0.000 2.732 103 V HA 0.943 5.063 4.120 0.000 0.000 0.310 103 V C -1.737 174.387 176.094 0.049 0.000 1.053 103 V CA -2.595 59.722 62.300 0.028 0.000 0.957 103 V CB 1.934 33.763 31.823 0.011 0.000 1.018 103 V HN 0.149 nan 8.190 nan 0.000 0.452 104 P HA 0.134 nan 4.420 nan 0.000 0.275 104 P C -1.320 176.059 177.300 0.132 0.000 1.227 104 P CA -0.037 63.116 63.100 0.088 0.000 0.781 104 P CB 0.701 32.448 31.700 0.077 0.000 0.906 105 W N 4.964 126.233 121.300 -0.052 0.000 2.342 105 W HA 0.234 4.894 4.660 0.000 0.000 0.310 105 W C 0.085 176.569 176.519 -0.058 0.000 1.128 105 W CA -0.575 56.733 57.345 -0.062 0.000 1.322 105 W CB -0.200 29.223 29.460 -0.061 0.000 1.251 105 W HN 0.314 nan 8.180 nan 0.000 0.439 106 L N 5.157 126.385 121.223 0.009 0.000 2.130 106 L HA 0.127 4.467 4.340 0.000 0.000 0.200 106 L C -0.053 176.741 176.870 -0.127 0.000 1.075 106 L CA 0.708 55.485 54.840 -0.105 0.000 0.768 106 L CB -0.508 41.464 42.059 -0.145 0.000 0.933 106 L HN 0.253 nan 8.230 nan 0.000 0.451 107 Y N 0.302 120.451 120.300 -0.252 0.000 2.562 107 Y HA 0.485 5.036 4.550 0.000 0.000 0.345 107 Y C -0.974 174.830 175.900 -0.160 0.000 1.045 107 Y CA -1.501 56.479 58.100 -0.200 0.000 1.028 107 Y CB 1.389 39.830 38.460 -0.033 0.000 1.297 107 Y HN -0.007 nan 8.280 nan 0.000 0.463 108 R N 4.427 124.509 120.500 -0.696 0.000 2.532 108 R HA 0.693 5.034 4.340 0.000 0.000 0.297 108 R C -1.934 174.179 176.300 -0.312 0.000 0.984 108 R CA -0.621 55.211 56.100 -0.446 0.000 0.884 108 R CB 1.725 31.671 30.300 -0.590 0.000 1.182 108 R HN 0.544 nan 8.270 nan 0.000 0.442 109 F N -1.066 118.807 119.950 -0.128 0.000 2.650 109 F HA 0.617 5.144 4.527 0.000 0.000 0.320 109 F C -1.064 174.809 175.800 0.122 0.000 1.091 109 F CA -1.383 56.639 58.000 0.036 0.000 0.962 109 F CB 1.803 40.855 39.000 0.085 0.000 1.363 109 F HN 0.418 nan 8.300 nan 0.000 0.482 110 E N 2.334 122.703 120.200 0.282 0.000 2.171 110 E HA 0.559 4.910 4.350 0.000 0.000 0.271 110 E C -0.296 176.417 176.600 0.188 0.000 0.916 110 E CA -0.715 55.780 56.400 0.159 0.000 0.774 110 E CB 2.056 31.827 29.700 0.118 0.000 1.128 110 E HN 0.820 nan 8.360 nan 0.000 0.403 111 L N 0.545 121.816 121.223 0.080 0.000 5.531 111 L HA -0.443 3.897 4.340 0.000 0.000 0.053 111 L C 1.709 178.722 176.870 0.238 0.000 2.831 111 L CA 1.899 56.810 54.840 0.118 0.000 1.552 111 L CB -1.098 41.031 42.059 0.116 0.000 2.889 111 L HN 0.743 nan 8.230 nan 0.000 0.964 112 M N 0.706 120.463 119.600 0.262 0.000 2.495 112 M HA 0.424 4.904 4.480 0.000 0.000 0.237 112 M C 0.761 177.305 176.300 0.406 0.000 1.131 112 M CA 0.884 56.384 55.300 0.333 0.000 1.032 112 M CB 0.459 33.191 32.600 0.220 0.000 1.513 112 M HN 0.830 nan 8.290 nan 0.000 0.488 113 G N 2.334 111.370 108.800 0.394 0.000 2.981 113 G HA2 -0.179 3.781 3.960 0.000 0.000 0.686 113 G HA3 -0.179 3.781 3.960 0.000 0.000 0.686 113 G C -0.267 174.762 174.900 0.216 0.000 1.068 113 G CA -0.165 45.122 45.100 0.311 0.000 0.806 113 G HN 0.794 nan 8.290 nan 0.000 0.568 114 T N 0.243 114.901 114.554 0.174 0.000 2.726 114 T HA 0.418 4.768 4.350 0.000 0.000 0.294 114 T C 1.485 176.232 174.700 0.078 0.000 1.013 114 T CA 0.608 62.775 62.100 0.112 0.000 0.996 114 T CB 0.984 69.911 68.868 0.098 0.000 1.016 114 T HN 0.593 nan 8.240 nan 0.000 0.529 115 Q N 0.166 119.991 119.800 0.043 0.000 2.226 115 Q HA -0.058 4.282 4.340 0.000 0.000 0.204 115 Q C 2.654 178.662 176.000 0.012 0.000 0.975 115 Q CA 1.425 57.235 55.803 0.011 0.000 0.866 115 Q CB -0.692 28.047 28.738 0.002 0.000 0.915 115 Q HN 0.778 nan 8.270 nan 0.000 0.440 116 S N 1.288 117.012 115.700 0.040 0.000 2.383 116 S HA -0.111 4.359 4.470 0.000 0.000 0.227 116 S C 1.369 176.006 174.600 0.062 0.000 1.026 116 S CA 1.061 59.291 58.200 0.049 0.000 0.981 116 S CB -0.067 63.175 63.200 0.070 0.000 0.818 116 S HN 0.363 nan 8.310 nan 0.000 0.472 117 D N 1.412 121.876 120.400 0.105 0.000 2.144 117 D HA 0.012 4.653 4.640 0.000 0.000 0.200 117 D C 1.848 178.143 176.300 -0.009 0.000 0.978 117 D CA 0.806 54.882 54.000 0.126 0.000 0.833 117 D CB -0.238 40.685 40.800 0.205 0.000 0.961 117 D HN 0.369 nan 8.370 nan 0.000 0.470 118 I N 1.173 121.734 120.570 -0.015 0.000 2.252 118 I HA -0.213 3.957 4.170 0.000 0.000 0.245 118 I C 2.272 178.304 176.117 -0.142 0.000 1.102 118 I CA 1.059 62.271 61.300 -0.145 0.000 1.385 118 I CB -0.193 37.694 38.000 -0.190 0.000 1.064 118 I HN -0.074 nan 8.210 nan 0.000 0.414 119 E N 0.827 120.971 120.200 -0.093 0.000 2.077 119 E HA -0.191 4.159 4.350 0.000 0.000 0.193 119 E C 1.873 178.411 176.600 -0.104 0.000 0.989 119 E CA 1.124 57.475 56.400 -0.080 0.000 0.800 119 E CB -0.084 29.590 29.700 -0.044 0.000 0.746 119 E HN 0.440 nan 8.360 nan 0.000 0.452 120 N N 0.213 118.827 118.700 -0.143 0.000 2.244 120 N HA -0.100 4.640 4.740 0.000 0.000 0.183 120 N C 1.823 177.135 175.510 -0.330 0.000 1.016 120 N CA 0.636 53.554 53.050 -0.221 0.000 0.866 120 N CB -0.121 38.211 38.487 -0.258 0.000 0.980 120 N HN 0.008 nan 8.380 nan 0.000 0.430 121 V N 1.453 121.155 119.914 -0.354 0.000 2.323 121 V HA -0.121 3.999 4.120 0.000 0.000 0.244 121 V C 2.372 178.388 176.094 -0.130 0.000 1.041 121 V CA 1.268 63.410 62.300 -0.263 0.000 1.025 121 V CB -0.305 31.432 31.823 -0.142 0.000 0.656 121 V HN 0.234 nan 8.190 nan 0.000 0.451 122 R N 0.038 120.470 120.500 -0.114 0.000 2.096 122 R HA -0.247 4.093 4.340 0.000 0.000 0.240 122 R C 2.431 178.716 176.300 -0.026 0.000 1.139 122 R CA 2.032 58.095 56.100 -0.061 0.000 0.952 122 R CB -0.332 29.926 30.300 -0.070 0.000 0.854 122 R HN 0.411 nan 8.270 nan 0.000 0.436 123 K N -0.481 119.892 120.400 -0.045 0.000 2.167 123 K HA -0.053 4.268 4.320 0.000 0.000 0.203 123 K C 2.027 178.622 176.600 -0.009 0.000 1.052 123 K CA 1.152 57.427 56.287 -0.019 0.000 0.956 123 K CB -0.040 32.444 32.500 -0.027 0.000 0.735 123 K HN 0.248 nan 8.250 nan 0.000 0.451 124 G N 0.019 108.791 108.800 -0.047 0.000 2.403 124 G HA2 -0.150 3.810 3.960 0.000 0.000 0.216 124 G HA3 -0.150 3.810 3.960 0.000 0.000 0.216 124 G C 1.403 176.302 174.900 -0.002 0.000 1.154 124 G CA 0.535 45.611 45.100 -0.040 0.000 0.784 124 G HN 0.143 nan 8.290 nan 0.000 0.538 125 V N 1.760 121.679 119.914 0.009 0.000 2.323 125 V HA -0.164 3.956 4.120 0.000 0.000 0.244 125 V C 3.366 179.588 176.094 0.213 0.000 1.041 125 V CA 2.443 64.787 62.300 0.074 0.000 1.025 125 V CB -0.865 31.045 31.823 0.144 0.000 0.656 125 V HN 0.625 nan 8.190 nan 0.000 0.451 126 T N -1.629 113.043 114.554 0.198 0.000 2.788 126 T HA -0.225 4.125 4.350 0.000 0.000 0.268 126 T C 1.621 176.430 174.700 0.181 0.000 1.044 126 T CA 1.715 63.948 62.100 0.222 0.000 1.139 126 T CB -0.388 68.558 68.868 0.129 0.000 0.867 126 T HN 0.567 nan 8.240 nan 0.000 0.454 127 E N -0.053 120.220 120.200 0.122 0.000 2.208 127 E HA 0.085 4.435 4.350 0.000 0.000 0.193 127 E C 1.640 178.291 176.600 0.085 0.000 0.988 127 E CA 0.527 56.980 56.400 0.088 0.000 0.828 127 E CB -0.220 29.516 29.700 0.060 0.000 0.763 127 E HN 0.631 nan 8.360 nan 0.000 0.478 128 F N -0.357 119.542 119.950 -0.085 0.000 2.163 128 F HA -0.138 4.389 4.527 0.000 0.000 0.297 128 F C 1.474 177.160 175.800 -0.190 0.000 1.094 128 F CA 1.287 59.161 58.000 -0.209 0.000 1.290 128 F CB -0.091 38.675 39.000 -0.390 0.000 1.017 128 F HN -0.000 nan 8.300 nan 0.000 0.483 129 W N 0.675 121.994 121.300 0.032 0.000 2.467 129 W HA -0.063 4.597 4.660 0.000 0.000 0.275 129 W C 2.270 178.729 176.519 -0.100 0.000 1.239 129 W CA 0.601 57.910 57.345 -0.060 0.000 1.266 129 W CB -0.345 29.155 29.460 0.068 0.000 1.112 129 W HN 0.043 nan 8.180 nan 0.000 0.576 130 Q N -0.182 119.699 119.800 0.135 0.000 2.435 130 Q HA 0.032 4.372 4.340 0.000 0.000 0.207 130 Q C 0.961 176.957 176.000 -0.006 0.000 0.956 130 Q CA 0.644 56.487 55.803 0.067 0.000 0.917 130 Q CB 0.119 28.895 28.738 0.064 0.000 0.997 130 Q HN 0.226 nan 8.270 nan 0.000 0.497 131 R N 0.000 120.450 120.500 -0.083 0.000 2.786 131 R HA 0.000 4.340 4.340 0.000 0.000 0.208 131 R CA 0.000 56.029 56.100 -0.119 0.000 0.921 131 R CB 0.000 30.223 30.300 -0.129 0.000 0.687 131 R HN 0.000 nan 8.270 nan 0.000 0.535