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 2h24_1_A DATA FIRST_RESID 18 DATA SEQUENCE NLPNMLRDLR DAFSRVKTFF XXXDQLDNLL LKESLLEDFK GYLGcQALSE DATA SEQUENCE MIQFYLEEVM PQAENQDPDI KAHVNSLGEN LKTLRLRLRR CHRFLPcENK DATA SEQUENCE SKAVEQVKNA FNKLQEKGIY KAMSEFDIFI NYIEAYMTMK IR 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 18 N HA 0.000 nan 4.740 nan 0.000 0.220 18 N C 0.000 175.523 175.510 0.021 0.000 1.280 18 N CA 0.000 53.068 53.050 0.029 0.000 0.885 18 N CB 0.000 38.514 38.487 0.046 0.000 1.341 19 L N 1.985 123.223 121.223 0.027 0.000 1.963 19 L HA -0.131 4.212 4.340 0.005 0.000 0.220 19 L C -0.674 176.192 176.870 -0.005 0.000 1.076 19 L CA 2.503 57.347 54.840 0.006 0.000 0.772 19 L CB -1.871 40.199 42.059 0.019 0.000 0.892 19 L HN 0.354 nan 8.230 nan 0.000 0.435 20 P HA -0.177 nan 4.420 nan 0.000 0.216 20 P C 1.148 178.448 177.300 -0.000 0.000 1.153 20 P CA 1.635 64.736 63.100 0.002 0.000 0.858 20 P CB -0.060 31.645 31.700 0.008 0.000 0.789 21 N N -1.474 117.228 118.700 0.003 0.000 2.166 21 N HA -0.095 4.648 4.740 0.005 0.000 0.186 21 N C 1.644 177.152 175.510 -0.003 0.000 1.019 21 N CA 1.104 54.156 53.050 0.003 0.000 0.856 21 N CB -0.531 37.961 38.487 0.008 0.000 0.993 21 N HN 0.029 nan 8.380 nan 0.000 0.426 22 M N -0.564 119.029 119.600 -0.012 0.000 2.374 22 M HA -0.064 4.419 4.480 0.005 0.000 0.264 22 M C 0.870 177.150 176.300 -0.034 0.000 1.067 22 M CA 1.006 56.290 55.300 -0.027 0.000 1.103 22 M CB 0.072 32.642 32.600 -0.051 0.000 1.402 22 M HN 0.210 nan 8.290 nan 0.000 0.444 23 L N -1.845 119.361 121.223 -0.029 0.000 2.616 23 L HA 0.085 4.428 4.340 0.005 0.000 0.229 23 L C 2.140 179.005 176.870 -0.008 0.000 1.110 23 L CA -0.206 54.617 54.840 -0.028 0.000 0.884 23 L CB -0.265 41.773 42.059 -0.034 0.000 1.115 23 L HN 0.128 nan 8.230 nan 0.000 0.481 24 R N 1.204 121.705 120.500 0.001 0.000 2.091 24 R HA -0.180 4.163 4.340 0.005 0.000 0.238 24 R C 1.717 178.029 176.300 0.021 0.000 1.136 24 R CA 1.859 57.967 56.100 0.013 0.000 0.959 24 R CB -0.261 30.046 30.300 0.012 0.000 0.856 24 R HN 0.233 nan 8.270 nan 0.000 0.437 25 D N -0.109 120.300 120.400 0.016 0.000 2.117 25 D HA -0.165 4.478 4.640 0.005 0.000 0.197 25 D C 1.780 178.101 176.300 0.035 0.000 0.987 25 D CA 1.029 55.043 54.000 0.024 0.000 0.829 25 D CB -0.219 40.591 40.800 0.017 0.000 0.961 25 D HN 0.161 nan 8.370 nan 0.000 0.460 26 L N 1.105 122.341 121.223 0.022 0.000 2.056 26 L HA -0.093 4.250 4.340 0.005 0.000 0.207 26 L C 2.281 179.192 176.870 0.069 0.000 1.078 26 L CA 1.554 56.410 54.840 0.027 0.000 0.749 26 L CB -0.252 41.798 42.059 -0.015 0.000 0.901 26 L HN -0.133 nan 8.230 nan 0.000 0.433 27 R N -0.682 119.855 120.500 0.061 0.000 2.092 27 R HA -0.134 4.210 4.340 0.005 0.000 0.231 27 R C 1.858 178.235 176.300 0.128 0.000 1.119 27 R CA 1.356 57.522 56.100 0.110 0.000 0.970 27 R CB -0.399 29.942 30.300 0.069 0.000 0.864 27 R HN 0.412 nan 8.270 nan 0.000 0.440 28 D N 0.583 121.031 120.400 0.080 0.000 2.117 28 D HA -0.111 4.532 4.640 0.005 0.000 0.197 28 D C 1.801 178.143 176.300 0.071 0.000 0.987 28 D CA 1.482 55.519 54.000 0.062 0.000 0.829 28 D CB -0.201 40.626 40.800 0.046 0.000 0.961 28 D HN 0.223 nan 8.370 nan 0.000 0.460 29 A N 0.370 123.246 122.820 0.094 0.000 1.933 29 A HA -0.164 4.160 4.320 0.005 0.000 0.218 29 A C 2.053 179.715 177.584 0.129 0.000 1.175 29 A CA 0.858 52.961 52.037 0.110 0.000 0.628 29 A CB -0.910 18.157 19.000 0.111 0.000 0.814 29 A HN 0.234 nan 8.150 nan 0.000 0.444 30 F N 2.113 122.075 119.950 0.020 0.000 2.234 30 F HA -0.153 4.377 4.527 0.005 0.000 0.299 30 F C 2.646 178.467 175.800 0.035 0.000 1.087 30 F CA 1.555 59.571 58.000 0.025 0.000 1.340 30 F CB -0.375 38.624 39.000 -0.001 0.000 1.031 30 F HN 0.322 nan 8.300 nan 0.000 0.500 31 S N -0.169 115.468 115.700 -0.106 0.000 2.419 31 S HA -0.225 4.248 4.470 0.005 0.000 0.235 31 S C 2.121 176.582 174.600 -0.232 0.000 1.019 31 S CA 1.170 59.257 58.200 -0.188 0.000 0.982 31 S CB -0.540 62.625 63.200 -0.058 0.000 0.789 31 S HN 0.462 nan 8.310 nan 0.000 0.490 32 R N 0.483 120.865 120.500 -0.196 0.000 2.057 32 R HA 0.193 4.536 4.340 0.005 0.000 0.224 32 R C 2.413 178.604 176.300 -0.181 0.000 1.136 32 R CA 1.161 57.106 56.100 -0.258 0.000 0.968 32 R CB -0.742 29.324 30.300 -0.390 0.000 0.863 32 R HN 0.308 nan 8.270 nan 0.000 0.433 33 V N 2.909 122.746 119.914 -0.129 0.000 2.324 33 V HA -0.336 3.787 4.120 0.005 0.000 0.250 33 V C 2.182 178.318 176.094 0.069 0.000 1.060 33 V CA 2.262 64.590 62.300 0.048 0.000 1.042 33 V CB -0.629 31.268 31.823 0.124 0.000 0.650 33 V HN 0.472 nan 8.190 nan 0.000 0.450 34 K N 1.205 121.374 120.400 -0.385 0.000 2.209 34 K HA -0.200 4.124 4.320 0.005 0.000 0.204 34 K C 1.850 178.418 176.600 -0.053 0.000 1.048 34 K CA 1.863 57.977 56.287 -0.288 0.000 0.940 34 K CB -0.884 31.193 32.500 -0.705 0.000 0.729 34 K HN 0.617 nan 8.250 nan 0.000 0.451 35 T N -1.753 112.725 114.554 -0.126 0.000 3.051 35 T HA -0.044 4.309 4.350 0.005 0.000 0.269 35 T C 1.322 175.839 174.700 -0.305 0.000 1.127 35 T CA 0.413 62.382 62.100 -0.217 0.000 1.107 35 T CB -0.351 68.322 68.868 -0.326 0.000 0.898 35 T HN 0.224 nan 8.240 nan 0.000 0.517 36 F N 0.166 119.946 119.950 -0.284 0.000 2.664 36 F HA 0.439 4.969 4.527 0.006 0.000 0.296 36 F C 0.603 176.037 175.800 -0.610 0.000 1.125 36 F CA -0.749 56.971 58.000 -0.467 0.000 1.444 36 F CB -0.031 38.591 39.000 -0.630 0.000 1.114 36 F HN 0.120 nan 8.300 nan 0.000 0.576 42 Q N 1.487 121.297 119.800 0.017 0.000 2.402 42 Q HA 0.489 4.832 4.340 0.005 0.000 0.238 42 Q C 0.527 176.540 176.000 0.021 0.000 1.126 42 Q CA -0.190 55.623 55.803 0.017 0.000 0.904 42 Q CB 0.298 29.045 28.738 0.015 0.000 1.357 42 Q HN 0.671 nan 8.270 nan 0.000 0.491 43 L N 2.311 123.546 121.223 0.021 0.000 2.270 43 L HA 0.117 4.460 4.340 0.005 0.000 0.210 43 L C 0.576 177.458 176.870 0.021 0.000 1.104 43 L CA 0.295 55.150 54.840 0.024 0.000 0.804 43 L CB -0.180 41.893 42.059 0.024 0.000 0.937 43 L HN 0.796 nan 8.230 nan 0.000 0.450 44 D N -1.205 119.205 120.400 0.016 0.000 6.122 44 D HA -0.211 4.432 4.640 0.005 0.000 0.318 44 D C -0.429 175.877 176.300 0.009 0.000 2.527 44 D CA 0.451 54.459 54.000 0.012 0.000 1.441 44 D CB -0.163 40.646 40.800 0.015 0.000 1.140 44 D HN 0.045 nan 8.370 nan 0.000 1.272 45 N N -0.005 118.699 118.700 0.006 0.000 2.453 45 N HA 0.278 5.021 4.740 0.005 0.000 0.253 45 N C -0.168 175.343 175.510 0.001 0.000 1.252 45 N CA -0.416 52.635 53.050 0.001 0.000 0.917 45 N CB 0.165 38.650 38.487 -0.003 0.000 1.117 45 N HN 0.374 nan 8.380 nan 0.000 0.442 46 L N 1.582 122.803 121.223 -0.005 0.000 2.461 46 L HA 0.017 4.360 4.340 0.005 0.000 0.272 46 L C 1.318 178.183 176.870 -0.008 0.000 1.197 46 L CA 0.226 55.062 54.840 -0.006 0.000 0.836 46 L CB 0.424 42.472 42.059 -0.017 0.000 1.105 46 L HN 0.542 nan 8.230 nan 0.000 0.477 47 L N 3.948 125.170 121.223 -0.001 0.000 2.168 47 L HA 0.131 4.474 4.340 0.005 0.000 0.203 47 L C 0.832 177.693 176.870 -0.015 0.000 1.078 47 L CA 1.210 56.049 54.840 -0.002 0.000 0.780 47 L CB -0.031 42.038 42.059 0.017 0.000 0.939 47 L HN 0.476 nan 8.230 nan 0.000 0.451 48 L N 2.353 123.569 121.223 -0.011 0.000 2.423 48 L HA 0.181 4.524 4.340 0.005 0.000 0.249 48 L C 0.268 177.097 176.870 -0.070 0.000 1.276 48 L CA -0.178 54.640 54.840 -0.037 0.000 1.199 48 L CB -0.649 41.400 42.059 -0.018 0.000 1.407 48 L HN 0.157 nan 8.230 nan 0.000 0.410 49 K N 0.783 121.141 120.400 -0.070 0.000 2.286 49 K HA -0.054 4.269 4.320 0.005 0.000 0.256 49 K C 1.025 177.566 176.600 -0.098 0.000 0.999 49 K CA -0.157 56.088 56.287 -0.070 0.000 0.908 49 K CB 0.991 33.457 32.500 -0.056 0.000 0.981 49 K HN 0.292 nan 8.250 nan 0.000 0.500 50 E N 0.994 121.146 120.200 -0.080 0.000 2.160 50 E HA -0.223 4.130 4.350 0.005 0.000 0.195 50 E C 1.647 178.191 176.600 -0.094 0.000 0.991 50 E CA 1.850 58.199 56.400 -0.086 0.000 0.810 50 E CB 0.091 29.756 29.700 -0.058 0.000 0.742 50 E HN 0.640 nan 8.360 nan 0.000 0.466 51 S N 0.085 115.737 115.700 -0.079 0.000 2.419 51 S HA -0.190 4.283 4.470 0.005 0.000 0.233 51 S C 1.931 176.475 174.600 -0.092 0.000 1.016 51 S CA 0.984 59.143 58.200 -0.069 0.000 0.974 51 S CB -0.321 62.849 63.200 -0.050 0.000 0.786 51 S HN 0.304 nan 8.310 nan 0.000 0.492 52 L N 1.207 122.341 121.223 -0.147 0.000 2.027 52 L HA 0.158 4.501 4.340 0.005 0.000 0.206 52 L C 2.256 178.894 176.870 -0.387 0.000 1.074 52 L CA 1.567 56.264 54.840 -0.239 0.000 0.745 52 L CB -1.106 40.771 42.059 -0.304 0.000 0.898 52 L HN 0.406 nan 8.230 nan 0.000 0.433 53 L N -0.117 120.883 121.223 -0.372 0.000 2.042 53 L HA -0.217 4.126 4.340 0.005 0.000 0.210 53 L C 2.353 179.170 176.870 -0.089 0.000 1.076 53 L CA 1.846 56.502 54.840 -0.307 0.000 0.749 53 L CB -0.817 41.131 42.059 -0.184 0.000 0.893 53 L HN 0.443 nan 8.230 nan 0.000 0.432 54 E N -0.561 119.596 120.200 -0.072 0.000 2.058 54 E HA -0.244 4.109 4.350 0.005 0.000 0.194 54 E C 1.800 178.403 176.600 0.005 0.000 0.997 54 E CA 1.454 57.835 56.400 -0.031 0.000 0.801 54 E CB -0.245 29.427 29.700 -0.046 0.000 0.746 54 E HN 0.564 nan 8.360 nan 0.000 0.450 55 D N 0.037 120.459 120.400 0.037 0.000 2.178 55 D HA -0.122 4.521 4.640 0.005 0.000 0.201 55 D C 1.535 177.969 176.300 0.224 0.000 0.980 55 D CA 0.686 54.744 54.000 0.097 0.000 0.842 55 D CB -0.197 40.684 40.800 0.136 0.000 0.948 55 D HN 0.069 nan 8.370 nan 0.000 0.472 56 F N 1.079 121.015 119.950 -0.022 0.000 2.216 56 F HA -0.047 4.483 4.527 0.005 0.000 0.300 56 F C 2.006 177.800 175.800 -0.010 0.000 1.085 56 F CA 0.939 58.936 58.000 -0.005 0.000 1.326 56 F CB -0.256 38.744 39.000 0.000 0.000 1.027 56 F HN -0.035 nan 8.300 nan 0.000 0.497 57 K N -0.774 119.725 120.400 0.164 0.000 2.393 57 K HA 0.191 4.514 4.320 0.005 0.000 0.193 57 K C 1.301 177.894 176.600 -0.012 0.000 1.026 57 K CA 0.287 56.613 56.287 0.065 0.000 1.064 57 K CB 0.055 32.578 32.500 0.038 0.000 0.833 57 K HN 0.217 nan 8.250 nan 0.000 0.521 58 G N -0.050 108.714 108.800 -0.060 0.000 2.671 58 G HA2 0.096 4.059 3.960 0.005 0.000 0.275 58 G HA3 0.096 4.059 3.960 0.005 0.000 0.275 58 G C 0.410 175.233 174.900 -0.129 0.000 1.368 58 G CA -0.500 44.466 45.100 -0.223 0.000 1.044 58 G HN 0.155 nan 8.290 nan 0.000 0.543 59 Y N -1.331 118.987 120.300 0.030 0.000 2.483 59 Y HA 0.168 4.720 4.550 0.005 0.000 0.291 59 Y C 1.824 177.737 175.900 0.023 0.000 1.143 59 Y CA 0.342 58.455 58.100 0.022 0.000 1.289 59 Y CB -0.632 37.839 38.460 0.018 0.000 0.983 59 Y HN 0.099 nan 8.280 nan 0.000 0.556 60 L N 0.550 122.005 121.223 0.386 0.000 2.628 60 L HA 0.303 4.646 4.340 0.005 0.000 0.229 60 L C 2.269 179.207 176.870 0.114 0.000 1.137 60 L CA 0.384 55.378 54.840 0.256 0.000 0.909 60 L CB -0.422 41.801 42.059 0.273 0.000 1.137 60 L HN 0.420 nan 8.230 nan 0.000 0.470 61 G N 0.102 108.946 108.800 0.073 0.000 2.513 61 G HA2 -0.355 3.609 3.960 0.005 0.000 0.219 61 G HA3 -0.355 3.609 3.960 0.005 0.000 0.219 61 G C 1.715 176.553 174.900 -0.104 0.000 1.160 61 G CA 1.163 46.262 45.100 -0.002 0.000 0.767 61 G HN 0.467 nan 8.290 nan 0.000 0.571 62 c N -0.115 118.459 118.600 -0.043 0.000 2.432 62 c HA -0.022 4.551 4.570 0.005 0.000 0.277 62 c C 3.042 177.092 174.090 -0.066 0.000 1.249 62 c CA 1.622 57.915 56.329 -0.061 0.000 1.725 62 c CB -0.864 41.642 42.510 -0.007 0.000 2.028 62 c HN 0.508 nan 8.230 nan 0.000 0.477 63 Q N 0.844 120.634 119.800 -0.017 0.000 2.124 63 Q HA 0.010 4.353 4.340 0.005 0.000 0.202 63 Q C 2.398 178.392 176.000 -0.008 0.000 0.977 63 Q CA 2.053 57.855 55.803 -0.002 0.000 0.850 63 Q CB -0.538 28.217 28.738 0.028 0.000 0.901 63 Q HN 0.769 nan 8.270 nan 0.000 0.429 64 A N 0.236 123.050 122.820 -0.010 0.000 1.873 64 A HA -0.146 4.177 4.320 0.005 0.000 0.215 64 A C 1.999 179.547 177.584 -0.059 0.000 1.186 64 A CA 1.403 53.471 52.037 0.052 0.000 0.616 64 A CB -0.766 18.354 19.000 0.200 0.000 0.823 64 A HN 0.381 nan 8.150 nan 0.000 0.442 65 L N -0.214 120.738 121.223 -0.451 0.000 2.056 65 L HA -0.080 4.263 4.340 0.005 0.000 0.207 65 L C 2.546 179.324 176.870 -0.153 0.000 1.078 65 L CA 2.639 57.135 54.840 -0.573 0.000 0.749 65 L CB -0.814 40.806 42.059 -0.733 0.000 0.901 65 L HN 0.342 nan 8.230 nan 0.000 0.433 66 S N -0.822 114.818 115.700 -0.101 0.000 2.359 66 S HA -0.280 4.193 4.470 0.005 0.000 0.224 66 S C 2.090 176.709 174.600 0.032 0.000 1.035 66 S CA 1.678 59.865 58.200 -0.022 0.000 1.018 66 S CB -0.434 62.756 63.200 -0.016 0.000 0.876 66 S HN 0.655 nan 8.310 nan 0.000 0.448 67 E N -0.440 119.783 120.200 0.039 0.000 2.110 67 E HA -0.120 4.233 4.350 0.005 0.000 0.193 67 E C 2.080 178.762 176.600 0.137 0.000 0.988 67 E CA 1.126 57.567 56.400 0.069 0.000 0.804 67 E CB -0.069 29.655 29.700 0.040 0.000 0.745 67 E HN 0.439 nan 8.360 nan 0.000 0.458 68 M N 0.244 119.950 119.600 0.176 0.000 2.175 68 M HA -0.110 4.373 4.480 0.005 0.000 0.264 68 M C 2.262 178.784 176.300 0.370 0.000 1.063 68 M CA 1.148 56.636 55.300 0.314 0.000 1.119 68 M CB -0.621 32.233 32.600 0.422 0.000 1.377 68 M HN 0.230 nan 8.290 nan 0.000 0.415 69 I N -0.267 120.445 120.570 0.235 0.000 2.226 69 I HA -0.330 3.843 4.170 0.005 0.000 0.245 69 I C 2.640 178.867 176.117 0.183 0.000 1.100 69 I CA 1.294 62.709 61.300 0.192 0.000 1.374 69 I CB -0.447 37.605 38.000 0.087 0.000 1.057 69 I HN 0.422 nan 8.210 nan 0.000 0.413 70 Q N 0.689 120.582 119.800 0.155 0.000 2.084 70 Q HA -0.262 4.081 4.340 0.005 0.000 0.202 70 Q C 2.293 178.390 176.000 0.162 0.000 0.978 70 Q CA 1.836 57.716 55.803 0.129 0.000 0.844 70 Q CB -0.192 28.608 28.738 0.104 0.000 0.898 70 Q HN 0.433 nan 8.270 nan 0.000 0.426 71 F N 0.299 120.265 119.950 0.027 0.000 2.069 71 F HA -0.264 4.265 4.527 0.003 0.000 0.298 71 F C 1.583 177.343 175.800 -0.066 0.000 1.113 71 F CA 1.639 59.612 58.000 -0.045 0.000 1.214 71 F CB -0.749 38.194 39.000 -0.095 0.000 0.978 71 F HN 0.126 nan 8.300 nan 0.000 0.474 72 Y N 0.410 120.625 120.300 -0.142 0.000 2.181 72 Y HA -0.201 4.353 4.550 0.006 0.000 0.288 72 Y C 2.428 178.228 175.900 -0.166 0.000 1.146 72 Y CA 1.984 59.933 58.100 -0.252 0.000 1.164 72 Y CB -0.737 37.667 38.460 -0.093 0.000 0.982 72 Y HN 0.075 nan 8.280 nan 0.000 0.515 73 L N -0.790 120.482 121.223 0.082 0.000 2.093 73 L HA -0.173 4.170 4.340 0.005 0.000 0.208 73 L C 1.933 178.803 176.870 0.001 0.000 1.085 73 L CA 1.541 56.406 54.840 0.041 0.000 0.755 73 L CB -0.328 41.761 42.059 0.050 0.000 0.904 73 L HN 0.228 nan 8.230 nan 0.000 0.435 74 E N -0.899 119.294 120.200 -0.011 0.000 2.307 74 E HA -0.047 4.306 4.350 0.005 0.000 0.195 74 E C 1.657 178.228 176.600 -0.048 0.000 0.975 74 E CA 0.363 56.755 56.400 -0.012 0.000 0.878 74 E CB 0.423 30.135 29.700 0.020 0.000 0.845 74 E HN 0.510 nan 8.360 nan 0.000 0.488 75 E N 0.102 120.224 120.200 -0.129 0.000 2.182 75 E HA 0.008 4.362 4.350 0.005 0.000 0.195 75 E C 2.186 178.627 176.600 -0.264 0.000 0.933 75 E CA 0.358 56.653 56.400 -0.176 0.000 0.940 75 E CB 0.217 29.820 29.700 -0.161 0.000 0.945 75 E HN -0.055 nan 8.360 nan 0.000 0.477 76 V N 2.114 121.729 119.914 -0.499 0.000 2.237 76 V HA -0.293 3.831 4.120 0.005 0.000 0.245 76 V C 2.486 178.494 176.094 -0.143 0.000 1.046 76 V CA 1.953 64.015 62.300 -0.398 0.000 1.007 76 V CB -0.568 30.886 31.823 -0.615 0.000 0.638 76 V HN 0.242 nan 8.190 nan 0.000 0.445 77 M N -0.369 119.192 119.600 -0.066 0.000 2.086 77 M HA -0.115 4.369 4.480 0.005 0.000 0.261 77 M C 0.038 176.336 176.300 -0.003 0.000 1.067 77 M CA 2.355 57.659 55.300 0.007 0.000 1.116 77 M CB -1.576 31.045 32.600 0.036 0.000 1.348 77 M HN 0.280 nan 8.290 nan 0.000 0.407 78 P HA -0.164 nan 4.420 nan 0.000 0.215 78 P C 1.219 178.513 177.300 -0.010 0.000 1.153 78 P CA 1.308 64.400 63.100 -0.014 0.000 0.853 78 P CB -0.130 31.559 31.700 -0.019 0.000 0.788 79 Q N -0.817 118.969 119.800 -0.023 0.000 2.084 79 Q HA -0.137 4.206 4.340 0.005 0.000 0.202 79 Q C 2.240 178.251 176.000 0.018 0.000 0.978 79 Q CA 1.673 57.469 55.803 -0.010 0.000 0.844 79 Q CB -0.722 27.997 28.738 -0.031 0.000 0.898 79 Q HN 0.175 nan 8.270 nan 0.000 0.426 80 A N 1.286 124.125 122.820 0.031 0.000 1.902 80 A HA -0.226 4.097 4.320 0.005 0.000 0.217 80 A C 1.801 179.432 177.584 0.079 0.000 1.181 80 A CA 1.470 53.567 52.037 0.100 0.000 0.623 80 A CB -0.379 18.711 19.000 0.150 0.000 0.818 80 A HN 0.335 nan 8.150 nan 0.000 0.443 81 E N -0.137 120.086 120.200 0.037 0.000 2.153 81 E HA -0.165 4.188 4.350 0.005 0.000 0.194 81 E C 1.618 178.219 176.600 0.001 0.000 0.988 81 E CA 1.013 57.415 56.400 0.004 0.000 0.811 81 E CB -0.171 29.524 29.700 -0.008 0.000 0.746 81 E HN 0.523 nan 8.360 nan 0.000 0.466 82 N N 0.896 119.602 118.700 0.010 0.000 2.216 82 N HA -0.168 4.575 4.740 0.005 0.000 0.183 82 N C 1.754 177.273 175.510 0.016 0.000 1.017 82 N CA 0.895 53.951 53.050 0.009 0.000 0.861 82 N CB -0.162 38.331 38.487 0.009 0.000 0.986 82 N HN 0.222 nan 8.380 nan 0.000 0.428 83 Q N -0.000 119.818 119.800 0.031 0.000 2.224 83 Q HA -0.077 4.266 4.340 0.005 0.000 0.203 83 Q C -0.698 175.321 176.000 0.032 0.000 0.970 83 Q CA 1.074 56.902 55.803 0.041 0.000 0.865 83 Q CB 0.335 29.116 28.738 0.071 0.000 0.922 83 Q HN 0.042 nan 8.270 nan 0.000 0.445 84 D N -1.487 118.923 120.400 0.016 0.000 2.351 84 D HA 0.183 4.826 4.640 0.005 0.000 0.235 84 D C -2.404 173.871 176.300 -0.041 0.000 1.331 84 D CA -1.760 52.235 54.000 -0.008 0.000 0.959 84 D CB 1.509 42.296 40.800 -0.021 0.000 1.432 84 D HN -0.129 nan 8.370 nan 0.000 0.544 85 P HA -0.062 nan 4.420 nan 0.000 0.223 85 P C 0.707 177.968 177.300 -0.066 0.000 1.144 85 P CA 0.698 63.773 63.100 -0.042 0.000 0.783 85 P CB 0.415 32.102 31.700 -0.021 0.000 0.771 86 D N -0.633 119.734 120.400 -0.054 0.000 2.264 86 D HA -0.091 4.552 4.640 0.005 0.000 0.208 86 D C 1.725 177.884 176.300 -0.234 0.000 0.966 86 D CA 0.878 54.858 54.000 -0.033 0.000 0.864 86 D CB -0.318 40.554 40.800 0.121 0.000 0.933 86 D HN 0.360 nan 8.370 nan 0.000 0.499 87 I N -1.976 118.331 120.570 -0.439 0.000 3.793 87 I HA 0.089 4.263 4.170 0.005 0.000 0.315 87 I C 1.950 177.868 176.117 -0.333 0.000 1.275 87 I CA 0.032 60.886 61.300 -0.743 0.000 1.214 87 I CB 0.016 37.593 38.000 -0.704 0.000 1.018 87 I HN -0.236 nan 8.210 nan 0.000 0.439 88 K N 2.393 122.670 120.400 -0.206 0.000 2.059 88 K HA -0.234 4.089 4.320 0.005 0.000 0.212 88 K C 2.188 178.704 176.600 -0.140 0.000 1.050 88 K CA 2.150 58.360 56.287 -0.129 0.000 0.927 88 K CB -0.221 32.224 32.500 -0.091 0.000 0.714 88 K HN 0.503 nan 8.250 nan 0.000 0.447 89 A N 0.360 123.052 122.820 -0.213 0.000 1.933 89 A HA -0.183 4.140 4.320 0.005 0.000 0.218 89 A C 1.695 179.119 177.584 -0.267 0.000 1.175 89 A CA 1.799 53.681 52.037 -0.260 0.000 0.628 89 A CB -0.774 18.005 19.000 -0.368 0.000 0.814 89 A HN 0.558 nan 8.150 nan 0.000 0.444 90 H N -1.694 117.324 119.070 -0.087 0.000 2.403 90 H HA 0.037 4.596 4.556 0.005 0.000 0.298 90 H C 2.006 177.317 175.328 -0.028 0.000 1.059 90 H CA 1.123 57.140 56.048 -0.052 0.000 1.363 90 H CB 0.120 29.839 29.762 -0.072 0.000 1.410 90 H HN 0.262 nan 8.280 nan 0.000 0.528 91 V N 1.156 121.099 119.914 0.048 0.000 2.515 91 V HA -0.238 3.885 4.120 0.005 0.000 0.250 91 V C 2.243 178.359 176.094 0.037 0.000 1.058 91 V CA 1.620 63.956 62.300 0.060 0.000 1.064 91 V CB -0.416 31.434 31.823 0.046 0.000 0.675 91 V HN 0.594 nan 8.190 nan 0.000 0.461 92 N N 0.114 118.815 118.700 0.002 0.000 2.120 92 N HA -0.160 4.583 4.740 0.005 0.000 0.188 92 N C 1.925 177.441 175.510 0.011 0.000 1.024 92 N CA 1.770 54.819 53.050 -0.003 0.000 0.852 92 N CB 0.086 38.557 38.487 -0.027 0.000 1.003 92 N HN 0.422 nan 8.380 nan 0.000 0.424 93 S N 0.906 116.618 115.700 0.019 0.000 2.383 93 S HA -0.069 4.404 4.470 0.005 0.000 0.227 93 S C 1.829 176.459 174.600 0.049 0.000 1.026 93 S CA 0.313 58.534 58.200 0.035 0.000 0.981 93 S CB -0.189 63.044 63.200 0.056 0.000 0.818 93 S HN 0.269 nan 8.310 nan 0.000 0.472 94 L N 2.055 123.319 121.223 0.068 0.000 2.017 94 L HA 0.025 4.368 4.340 0.005 0.000 0.208 94 L C 2.272 179.162 176.870 0.033 0.000 1.073 94 L CA 2.022 56.903 54.840 0.068 0.000 0.745 94 L CB -1.308 40.812 42.059 0.101 0.000 0.894 94 L HN 0.306 nan 8.230 nan 0.000 0.432 95 G N -1.293 107.526 108.800 0.031 0.000 2.418 95 G HA2 -0.227 3.736 3.960 0.005 0.000 0.217 95 G HA3 -0.227 3.736 3.960 0.005 0.000 0.217 95 G C 1.441 176.350 174.900 0.015 0.000 1.158 95 G CA 0.607 45.719 45.100 0.021 0.000 0.771 95 G HN 0.395 nan 8.290 nan 0.000 0.545 96 E N 1.110 121.319 120.200 0.015 0.000 2.077 96 E HA -0.086 4.267 4.350 0.005 0.000 0.193 96 E C 2.449 179.055 176.600 0.010 0.000 0.989 96 E CA 0.607 57.014 56.400 0.011 0.000 0.800 96 E CB -0.334 29.372 29.700 0.011 0.000 0.746 96 E HN 0.350 nan 8.360 nan 0.000 0.452 97 N N 0.788 119.495 118.700 0.012 0.000 2.188 97 N HA -0.137 4.606 4.740 0.005 0.000 0.184 97 N C 1.945 177.452 175.510 -0.005 0.000 1.018 97 N CA 0.515 53.569 53.050 0.007 0.000 0.858 97 N CB -0.211 38.286 38.487 0.016 0.000 0.989 97 N HN 0.108 nan 8.380 nan 0.000 0.426 98 L N 1.888 123.106 121.223 -0.008 0.000 2.109 98 L HA -0.049 4.294 4.340 0.005 0.000 0.207 98 L C 1.868 178.733 176.870 -0.008 0.000 1.086 98 L CA 1.645 56.474 54.840 -0.019 0.000 0.760 98 L CB -0.303 41.741 42.059 -0.025 0.000 0.910 98 L HN -0.046 nan 8.230 nan 0.000 0.437 99 K N -1.386 119.015 120.400 0.002 0.000 2.097 99 K HA -0.102 4.221 4.320 0.005 0.000 0.205 99 K C 1.902 178.503 176.600 0.002 0.000 1.050 99 K CA 1.678 57.969 56.287 0.006 0.000 0.938 99 K CB -0.328 32.179 32.500 0.010 0.000 0.718 99 K HN 0.337 nan 8.250 nan 0.000 0.442 100 T N 1.863 116.416 114.554 -0.000 0.000 2.777 100 T HA -0.111 4.242 4.350 0.005 0.000 0.266 100 T C 1.698 176.392 174.700 -0.010 0.000 1.040 100 T CA 0.939 63.038 62.100 -0.001 0.000 1.141 100 T CB -0.166 68.702 68.868 -0.000 0.000 0.868 100 T HN 0.085 nan 8.240 nan 0.000 0.444 101 L N 1.561 122.772 121.223 -0.021 0.000 2.017 101 L HA 0.017 4.361 4.340 0.005 0.000 0.208 101 L C 2.474 179.319 176.870 -0.042 0.000 1.073 101 L CA 1.829 56.644 54.840 -0.042 0.000 0.745 101 L CB -0.628 41.397 42.059 -0.056 0.000 0.894 101 L HN 0.075 nan 8.230 nan 0.000 0.432 102 R N -0.756 119.728 120.500 -0.026 0.000 2.083 102 R HA -0.206 4.137 4.340 0.005 0.000 0.237 102 R C 2.410 178.711 176.300 0.001 0.000 1.137 102 R CA 2.114 58.205 56.100 -0.015 0.000 0.951 102 R CB -0.531 29.769 30.300 -0.001 0.000 0.851 102 R HN 0.458 nan 8.270 nan 0.000 0.434 103 L N 0.680 121.907 121.223 0.007 0.000 2.012 103 L HA -0.212 4.131 4.340 0.005 0.000 0.210 103 L C 2.691 179.576 176.870 0.025 0.000 1.073 103 L CA 1.750 56.601 54.840 0.019 0.000 0.748 103 L CB -0.211 41.857 42.059 0.015 0.000 0.891 103 L HN 0.213 nan 8.230 nan 0.000 0.431 104 R N -0.678 119.829 120.500 0.012 0.000 2.073 104 R HA -0.169 4.174 4.340 0.005 0.000 0.234 104 R C 2.221 178.547 176.300 0.044 0.000 1.134 104 R CA 1.551 57.662 56.100 0.019 0.000 0.952 104 R CB -0.592 29.705 30.300 -0.005 0.000 0.850 104 R HN 0.352 nan 8.270 nan 0.000 0.433 105 L N 0.142 121.371 121.223 0.011 0.000 2.131 105 L HA -0.136 4.207 4.340 0.005 0.000 0.210 105 L C 2.817 179.764 176.870 0.130 0.000 1.092 105 L CA 1.184 56.054 54.840 0.051 0.000 0.759 105 L CB -0.420 41.602 42.059 -0.063 0.000 0.903 105 L HN 0.216 nan 8.230 nan 0.000 0.435 106 R N 0.628 121.179 120.500 0.085 0.000 2.090 106 R HA -0.094 4.249 4.340 0.005 0.000 0.228 106 R C 2.387 178.770 176.300 0.139 0.000 1.110 106 R CA 0.885 57.045 56.100 0.100 0.000 0.973 106 R CB -0.016 30.322 30.300 0.063 0.000 0.869 106 R HN 0.253 nan 8.270 nan 0.000 0.440 107 R N -0.651 119.913 120.500 0.107 0.000 2.200 107 R HA -0.107 4.236 4.340 0.005 0.000 0.234 107 R C 0.587 176.942 176.300 0.092 0.000 1.127 107 R CA 0.711 56.867 56.100 0.094 0.000 0.989 107 R CB -0.319 30.015 30.300 0.056 0.000 0.869 107 R HN 0.128 nan 8.270 nan 0.000 0.459 108 C N 0.927 120.305 119.300 0.130 0.000 2.225 108 C HA 0.208 4.671 4.460 0.005 0.000 0.323 108 C C 1.385 176.487 174.990 0.186 0.000 1.164 108 C CA -0.841 58.242 59.018 0.108 0.000 1.565 108 C CB -0.637 27.193 27.740 0.150 0.000 2.124 108 C HN 0.556 nan 8.230 nan 0.000 0.461 109 H N 2.287 121.373 119.070 0.027 0.000 2.518 109 H HA -0.131 4.428 4.556 0.006 0.000 0.294 109 H C 1.728 177.058 175.328 0.002 0.000 1.083 109 H CA 0.999 57.057 56.048 0.017 0.000 1.264 109 H CB 0.388 30.153 29.762 0.005 0.000 1.370 109 H HN 0.604 nan 8.280 nan 0.000 0.560 110 R N 0.516 121.067 120.500 0.086 0.000 2.064 110 R HA -0.110 4.233 4.340 0.005 0.000 0.228 110 R C 2.118 178.393 176.300 -0.041 0.000 1.144 110 R CA 1.043 57.112 56.100 -0.052 0.000 0.932 110 R CB -1.100 29.073 30.300 -0.212 0.000 0.833 110 R HN 0.266 nan 8.270 nan 0.000 0.429 111 F N 0.591 120.557 119.950 0.028 0.000 2.102 111 F HA -0.038 4.492 4.527 0.005 0.000 0.298 111 F C 1.442 177.239 175.800 -0.005 0.000 1.105 111 F CA 1.068 59.072 58.000 0.007 0.000 1.239 111 F CB -0.070 38.932 39.000 0.003 0.000 0.991 111 F HN -0.089 nan 8.300 nan 0.000 0.474 112 L N 1.083 122.429 121.223 0.204 0.000 2.637 112 L HA 0.202 4.545 4.340 0.005 0.000 0.241 112 L C -1.578 175.328 176.870 0.059 0.000 1.398 112 L CA -1.168 53.730 54.840 0.097 0.000 0.895 112 L CB 1.022 43.121 42.059 0.065 0.000 1.183 112 L HN -0.139 nan 8.230 nan 0.000 0.497 113 P HA -0.177 nan 4.420 nan 0.000 0.218 113 P C 1.549 178.831 177.300 -0.031 0.000 1.148 113 P CA 1.185 64.282 63.100 -0.004 0.000 0.822 113 P CB -0.002 31.704 31.700 0.009 0.000 0.784 114 c N -0.966 117.629 118.600 -0.008 0.000 2.466 114 c HA 0.110 4.683 4.570 0.005 0.000 0.283 114 c C 1.925 176.005 174.090 -0.018 0.000 1.472 114 c CA -0.001 56.321 56.329 -0.012 0.000 1.765 114 c CB -1.938 40.571 42.510 -0.002 0.000 1.724 114 c HN 0.201 nan 8.230 nan 0.000 0.560 115 E N 0.737 120.927 120.200 -0.017 0.000 2.501 115 E HA 0.157 4.510 4.350 0.005 0.000 0.201 115 E C -0.245 176.337 176.600 -0.029 0.000 1.016 115 E CA -0.184 56.209 56.400 -0.013 0.000 0.920 115 E CB 0.127 29.829 29.700 0.004 0.000 1.023 115 E HN 0.672 nan 8.360 nan 0.000 0.474 116 N N 2.155 120.812 118.700 -0.072 0.000 2.472 116 N HA 0.192 4.935 4.740 0.005 0.000 0.289 116 N C -0.435 174.997 175.510 -0.131 0.000 1.156 116 N CA -0.197 52.769 53.050 -0.140 0.000 0.940 116 N CB 1.665 39.946 38.487 -0.343 0.000 1.200 116 N HN 0.039 nan 8.380 nan 0.000 0.511 117 K N -1.601 118.728 120.400 -0.117 0.000 2.340 117 K HA 0.453 4.776 4.320 0.005 0.000 0.244 117 K C -0.491 176.060 176.600 -0.081 0.000 0.973 117 K CA -0.744 55.496 56.287 -0.079 0.000 0.828 117 K CB 1.606 34.081 32.500 -0.040 0.000 1.226 117 K HN 0.253 nan 8.250 nan 0.000 0.437 118 S N 1.020 116.687 115.700 -0.054 0.000 2.481 118 S HA 0.043 4.516 4.470 0.005 0.000 0.276 118 S C 0.856 175.451 174.600 -0.009 0.000 1.247 118 S CA -0.372 57.808 58.200 -0.033 0.000 1.053 118 S CB 0.847 64.033 63.200 -0.024 0.000 0.925 118 S HN 0.774 nan 8.310 nan 0.000 0.491 119 K N 5.366 125.772 120.400 0.010 0.000 2.097 119 K HA 0.054 4.377 4.320 0.005 0.000 0.206 119 K C 2.039 178.649 176.600 0.017 0.000 1.049 119 K CA 1.873 58.173 56.287 0.022 0.000 0.933 119 K CB -0.794 31.729 32.500 0.040 0.000 0.717 119 K HN 0.702 nan 8.250 nan 0.000 0.442 120 A N 0.102 122.931 122.820 0.015 0.000 1.902 120 A HA -0.112 4.211 4.320 0.005 0.000 0.217 120 A C 2.307 179.898 177.584 0.012 0.000 1.181 120 A CA 1.887 53.933 52.037 0.015 0.000 0.623 120 A CB -0.802 18.204 19.000 0.011 0.000 0.818 120 A HN 0.126 nan 8.150 nan 0.000 0.443 121 V N 0.063 119.978 119.914 0.001 0.000 2.343 121 V HA -0.277 3.847 4.120 0.005 0.000 0.247 121 V C 2.528 178.616 176.094 -0.010 0.000 1.051 121 V CA 2.306 64.598 62.300 -0.014 0.000 1.036 121 V CB -0.732 31.075 31.823 -0.027 0.000 0.654 121 V HN 0.795 nan 8.190 nan 0.000 0.451 122 E N -0.049 120.151 120.200 -0.001 0.000 2.085 122 E HA -0.293 4.060 4.350 0.005 0.000 0.194 122 E C 2.260 178.872 176.600 0.021 0.000 0.994 122 E CA 1.671 58.076 56.400 0.008 0.000 0.801 122 E CB -0.093 29.614 29.700 0.011 0.000 0.743 122 E HN 0.708 nan 8.360 nan 0.000 0.453 123 Q N -0.072 119.742 119.800 0.023 0.000 2.084 123 Q HA -0.140 4.203 4.340 0.005 0.000 0.202 123 Q C 2.389 178.415 176.000 0.043 0.000 0.978 123 Q CA 1.611 57.433 55.803 0.033 0.000 0.844 123 Q CB 0.031 28.788 28.738 0.031 0.000 0.898 123 Q HN 0.221 nan 8.270 nan 0.000 0.426 124 V N 1.387 121.321 119.914 0.035 0.000 2.295 124 V HA -0.274 3.849 4.120 0.005 0.000 0.246 124 V C 2.067 178.199 176.094 0.064 0.000 1.049 124 V CA 1.873 64.197 62.300 0.040 0.000 1.024 124 V CB -0.414 31.409 31.823 0.000 0.000 0.648 124 V HN 0.292 nan 8.190 nan 0.000 0.447 125 K N 0.047 120.467 120.400 0.033 0.000 2.097 125 K HA -0.148 4.175 4.320 0.005 0.000 0.205 125 K C 1.973 178.660 176.600 0.145 0.000 1.050 125 K CA 1.762 58.090 56.287 0.069 0.000 0.938 125 K CB -0.304 32.205 32.500 0.016 0.000 0.718 125 K HN 0.583 nan 8.250 nan 0.000 0.442 126 N N 0.450 119.204 118.700 0.091 0.000 2.084 126 N HA -0.157 4.586 4.740 0.005 0.000 0.190 126 N C 1.884 177.446 175.510 0.087 0.000 1.030 126 N CA 0.878 53.974 53.050 0.078 0.000 0.849 126 N CB -0.098 38.419 38.487 0.050 0.000 1.012 126 N HN 0.161 nan 8.380 nan 0.000 0.423 127 A N 1.027 123.903 122.820 0.093 0.000 1.902 127 A HA -0.164 4.159 4.320 0.005 0.000 0.217 127 A C 1.975 179.625 177.584 0.111 0.000 1.181 127 A CA 1.019 53.107 52.037 0.085 0.000 0.623 127 A CB -0.940 18.110 19.000 0.082 0.000 0.818 127 A HN 0.418 nan 8.150 nan 0.000 0.443 128 F N 1.596 121.548 119.950 0.004 0.000 2.095 128 F HA -0.237 4.292 4.527 0.003 0.000 0.298 128 F C 2.082 177.884 175.800 0.004 0.000 1.104 128 F CA 2.195 60.197 58.000 0.003 0.000 1.232 128 F CB -0.263 38.733 39.000 -0.007 0.000 0.987 128 F HN 0.212 nan 8.300 nan 0.000 0.475 129 N N 0.822 119.570 118.700 0.079 0.000 2.120 129 N HA -0.161 4.583 4.740 0.005 0.000 0.188 129 N C 1.747 177.195 175.510 -0.103 0.000 1.024 129 N CA 1.462 54.482 53.050 -0.049 0.000 0.852 129 N CB -0.379 38.161 38.487 0.088 0.000 1.003 129 N HN 0.433 nan 8.380 nan 0.000 0.424 130 K N 0.712 121.085 120.400 -0.046 0.000 2.211 130 K HA 0.058 4.381 4.320 0.005 0.000 0.203 130 K C 1.797 178.351 176.600 -0.076 0.000 1.050 130 K CA 0.398 56.657 56.287 -0.046 0.000 0.945 130 K CB -0.006 32.486 32.500 -0.013 0.000 0.732 130 K HN 0.147 nan 8.250 nan 0.000 0.451 131 L N 1.154 122.311 121.223 -0.110 0.000 2.552 131 L HA -0.102 4.241 4.340 0.005 0.000 0.227 131 L C 0.732 177.506 176.870 -0.160 0.000 1.146 131 L CA 0.379 55.150 54.840 -0.115 0.000 0.858 131 L CB -0.439 41.560 42.059 -0.100 0.000 0.969 131 L HN 0.300 nan 8.230 nan 0.000 0.451 132 Q N -0.393 119.279 119.800 -0.213 0.000 1.640 132 Q HA -0.407 3.936 4.340 0.005 0.000 0.401 132 Q C 1.237 177.105 176.000 -0.220 0.000 0.902 132 Q CA 1.859 57.541 55.803 -0.202 0.000 0.738 132 Q CB -0.790 27.879 28.738 -0.115 0.000 4.166 132 Q HN 0.302 nan 8.270 nan 0.000 0.686 133 E N 0.794 120.915 120.200 -0.131 0.000 2.130 133 E HA -0.206 4.147 4.350 0.005 0.000 0.196 133 E C 1.763 178.325 176.600 -0.064 0.000 0.998 133 E CA 1.860 58.206 56.400 -0.090 0.000 0.806 133 E CB -0.080 29.590 29.700 -0.051 0.000 0.738 133 E HN 0.227 nan 8.360 nan 0.000 0.459 134 K N -0.298 120.058 120.400 -0.073 0.000 2.283 134 K HA -0.067 4.256 4.320 0.005 0.000 0.202 134 K C 2.155 178.765 176.600 0.016 0.000 1.048 134 K CA 0.888 57.158 56.287 -0.029 0.000 0.948 134 K CB -0.119 32.346 32.500 -0.058 0.000 0.742 134 K HN 0.199 nan 8.250 nan 0.000 0.458 135 G N 1.645 110.374 108.800 -0.118 0.000 2.408 135 G HA2 -0.209 3.754 3.960 0.005 0.000 0.217 135 G HA3 -0.209 3.754 3.960 0.005 0.000 0.217 135 G C 1.489 176.424 174.900 0.059 0.000 1.150 135 G CA 0.502 45.507 45.100 -0.159 0.000 0.776 135 G HN 0.124 nan 8.290 nan 0.000 0.542 136 I N -0.698 119.875 120.570 0.005 0.000 2.142 136 I HA -0.193 3.980 4.170 0.005 0.000 0.240 136 I C 2.445 178.687 176.117 0.208 0.000 1.078 136 I CA 1.431 62.862 61.300 0.219 0.000 1.343 136 I CB -0.389 37.681 38.000 0.118 0.000 1.046 136 I HN 0.254 nan 8.210 nan 0.000 0.405 137 Y N 1.852 122.184 120.300 0.054 0.000 2.128 137 Y HA -0.352 4.201 4.550 0.005 0.000 0.284 137 Y C 2.668 178.606 175.900 0.062 0.000 1.154 137 Y CA 2.074 60.200 58.100 0.044 0.000 1.149 137 Y CB -0.165 38.305 38.460 0.018 0.000 0.976 137 Y HN -0.034 nan 8.280 nan 0.000 0.505 138 K N -0.060 120.530 120.400 0.317 0.000 2.026 138 K HA -0.161 4.162 4.320 0.005 0.000 0.208 138 K C 2.283 178.945 176.600 0.103 0.000 1.048 138 K CA 1.213 57.630 56.287 0.217 0.000 0.929 138 K CB -0.443 32.192 32.500 0.224 0.000 0.713 138 K HN 0.416 nan 8.250 nan 0.000 0.439 139 A N 0.805 123.720 122.820 0.157 0.000 1.902 139 A HA -0.164 4.160 4.320 0.005 0.000 0.217 139 A C 2.086 179.705 177.584 0.058 0.000 1.181 139 A CA 1.452 53.546 52.037 0.095 0.000 0.623 139 A CB -0.377 18.694 19.000 0.118 0.000 0.818 139 A HN 0.256 nan 8.150 nan 0.000 0.443 140 M N 0.599 120.224 119.600 0.041 0.000 2.132 140 M HA -0.097 4.386 4.480 0.005 0.000 0.263 140 M C 2.457 178.740 176.300 -0.028 0.000 1.065 140 M CA 1.946 57.252 55.300 0.010 0.000 1.122 140 M CB -1.489 31.078 32.600 -0.054 0.000 1.365 140 M HN 0.655 nan 8.290 nan 0.000 0.411 141 S N -0.220 115.388 115.700 -0.153 0.000 2.447 141 S HA -0.095 4.378 4.470 0.005 0.000 0.233 141 S C 1.352 175.928 174.600 -0.040 0.000 1.006 141 S CA 0.889 58.985 58.200 -0.174 0.000 0.957 141 S CB -0.467 62.522 63.200 -0.353 0.000 0.773 141 S HN 0.580 nan 8.310 nan 0.000 0.507 142 E N -0.263 119.937 120.200 -0.000 0.000 2.444 142 E HA 0.236 4.589 4.350 0.005 0.000 0.191 142 E C 0.718 177.328 176.600 0.015 0.000 1.041 142 E CA -0.372 56.025 56.400 -0.005 0.000 0.883 142 E CB -0.162 29.523 29.700 -0.025 0.000 1.024 142 E HN 0.594 nan 8.360 nan 0.000 0.470 143 F N 3.179 123.105 119.950 -0.040 0.000 2.154 143 F HA -0.255 4.274 4.527 0.004 0.000 0.301 143 F C 1.899 177.722 175.800 0.038 0.000 1.087 143 F CA 2.009 60.026 58.000 0.027 0.000 1.274 143 F CB 0.180 39.192 39.000 0.019 0.000 1.009 143 F HN 0.105 nan 8.300 nan 0.000 0.485 144 D N 0.033 120.497 120.400 0.107 0.000 2.178 144 D HA -0.205 4.438 4.640 0.005 0.000 0.202 144 D C 2.109 178.328 176.300 -0.134 0.000 0.974 144 D CA 1.165 55.171 54.000 0.010 0.000 0.841 144 D CB -0.865 39.953 40.800 0.030 0.000 0.953 144 D HN 0.219 nan 8.370 nan 0.000 0.478 145 I N 0.413 120.874 120.570 -0.182 0.000 2.226 145 I HA -0.159 4.014 4.170 0.005 0.000 0.245 145 I C 2.263 178.037 176.117 -0.572 0.000 1.100 145 I CA 0.486 61.566 61.300 -0.366 0.000 1.374 145 I CB -1.312 36.463 38.000 -0.375 0.000 1.057 145 I HN -0.043 nan 8.210 nan 0.000 0.413 146 F N 1.971 121.549 119.950 -0.621 0.000 2.095 146 F HA -0.213 4.317 4.527 0.006 0.000 0.298 146 F C 2.481 178.011 175.800 -0.451 0.000 1.104 146 F CA 1.483 59.123 58.000 -0.599 0.000 1.232 146 F CB -0.591 37.974 39.000 -0.725 0.000 0.987 146 F HN -0.033 nan 8.300 nan 0.000 0.475 147 I N 0.346 120.577 120.570 -0.566 0.000 2.208 147 I HA -0.388 3.785 4.170 0.005 0.000 0.245 147 I C 2.068 178.021 176.117 -0.274 0.000 1.097 147 I CA 1.500 62.533 61.300 -0.444 0.000 1.363 147 I CB -0.725 37.158 38.000 -0.196 0.000 1.051 147 I HN 0.179 nan 8.210 nan 0.000 0.413 148 N N 0.308 118.888 118.700 -0.201 0.000 2.120 148 N HA -0.205 4.538 4.740 0.005 0.000 0.188 148 N C 1.801 177.351 175.510 0.067 0.000 1.024 148 N CA 1.431 54.441 53.050 -0.067 0.000 0.852 148 N CB -0.482 37.978 38.487 -0.045 0.000 1.003 148 N HN 0.326 nan 8.380 nan 0.000 0.424 149 Y N 1.211 121.438 120.300 -0.121 0.000 2.242 149 Y HA 0.050 4.603 4.550 0.004 0.000 0.291 149 Y C 2.339 178.163 175.900 -0.126 0.000 1.137 149 Y CA -0.099 57.949 58.100 -0.087 0.000 1.181 149 Y CB -0.853 37.582 38.460 -0.041 0.000 0.989 149 Y HN 0.031 nan 8.280 nan 0.000 0.527 150 I N -0.112 120.377 120.570 -0.134 0.000 2.226 150 I HA -0.294 3.879 4.170 0.005 0.000 0.245 150 I C 2.508 178.613 176.117 -0.020 0.000 1.100 150 I CA 1.551 62.741 61.300 -0.184 0.000 1.374 150 I CB -0.353 37.401 38.000 -0.410 0.000 1.057 150 I HN 0.207 nan 8.210 nan 0.000 0.413 151 E N 1.067 121.243 120.200 -0.040 0.000 2.085 151 E HA -0.276 4.077 4.350 0.005 0.000 0.194 151 E C 2.278 178.895 176.600 0.029 0.000 0.994 151 E CA 1.437 57.835 56.400 -0.004 0.000 0.801 151 E CB -0.028 29.664 29.700 -0.014 0.000 0.743 151 E HN 0.504 nan 8.360 nan 0.000 0.453 152 A N 0.455 123.306 122.820 0.052 0.000 1.883 152 A HA -0.235 4.088 4.320 0.005 0.000 0.217 152 A C 2.050 179.663 177.584 0.047 0.000 1.186 152 A CA 1.689 53.752 52.037 0.043 0.000 0.624 152 A CB -1.052 17.977 19.000 0.049 0.000 0.822 152 A HN 0.588 nan 8.150 nan 0.000 0.444 153 Y N 0.259 120.534 120.300 -0.042 0.000 2.097 153 Y HA -0.269 4.285 4.550 0.006 0.000 0.282 153 Y C 2.375 178.249 175.900 -0.043 0.000 1.152 153 Y CA 2.394 60.467 58.100 -0.045 0.000 1.136 153 Y CB -0.343 38.088 38.460 -0.048 0.000 0.975 153 Y HN 0.290 nan 8.280 nan 0.000 0.498 154 M N -0.799 118.850 119.600 0.082 0.000 2.117 154 M HA -0.239 4.244 4.480 0.005 0.000 0.262 154 M C 2.041 178.284 176.300 -0.096 0.000 1.065 154 M CA 2.195 57.482 55.300 -0.023 0.000 1.114 154 M CB -0.685 31.942 32.600 0.045 0.000 1.361 154 M HN 0.213 nan 8.290 nan 0.000 0.408 155 T N 0.677 115.196 114.554 -0.059 0.000 2.759 155 T HA -0.196 4.157 4.350 0.005 0.000 0.269 155 T C 1.618 176.262 174.700 -0.093 0.000 1.042 155 T CA 1.499 63.563 62.100 -0.059 0.000 1.140 155 T CB -0.194 68.654 68.868 -0.034 0.000 0.864 155 T HN 0.276 nan 8.240 nan 0.000 0.455 156 M N 1.178 120.694 119.600 -0.139 0.000 2.066 156 M HA -0.064 4.419 4.480 0.005 0.000 0.259 156 M C 2.029 178.216 176.300 -0.188 0.000 1.074 156 M CA 1.662 56.862 55.300 -0.167 0.000 1.114 156 M CB -0.181 32.283 32.600 -0.227 0.000 1.306 156 M HN -0.157 nan 8.290 nan 0.000 0.411 157 K N 0.361 120.590 120.400 -0.286 0.000 2.074 157 K HA -0.131 4.192 4.320 0.005 0.000 0.209 157 K C 1.997 178.519 176.600 -0.130 0.000 1.048 157 K CA 1.455 57.601 56.287 -0.234 0.000 0.926 157 K CB -1.042 31.277 32.500 -0.302 0.000 0.713 157 K HN 0.426 nan 8.250 nan 0.000 0.444 158 I N 1.029 121.535 120.570 -0.107 0.000 2.264 158 I HA -0.195 3.978 4.170 0.005 0.000 0.248 158 I C 1.584 177.668 176.117 -0.055 0.000 1.111 158 I CA 0.562 61.822 61.300 -0.066 0.000 1.382 158 I CB -0.875 37.094 38.000 -0.052 0.000 1.060 158 I HN 0.128 nan 8.210 nan 0.000 0.418 159 R N 0.000 120.462 120.500 -0.063 0.000 2.786 159 R HA 0.000 4.343 4.340 0.005 0.000 0.208 159 R CA 0.000 56.070 56.100 -0.049 0.000 0.921 159 R CB 0.000 30.267 30.300 -0.055 0.000 0.687 159 R HN 0.000 nan 8.270 nan 0.000 0.535