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 3exz_1_E DATA FIRST_RESID 15 DATA SEQUENCE GLFLEDLAVG DRFDSARHRV EAAAIKAFAG EFDPQPFHLD EEAARHSLFG DATA SEQUENCE GLAASGWHTA AITXRLLVTS GLPLAQGIIG AGTELSWPNP TRPGDELHVE DATA SEQUENCE TTVLAITPSK SRPDRAIVTC QSDTLNQRGE VVQRSTAKVV VFRRPL 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 15 G HA2 0.000 nan 3.960 nan 0.000 0.244 15 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 15 G C 0.000 174.745 174.900 -0.259 0.000 0.946 15 G CA 0.000 44.973 45.100 -0.212 0.000 0.502 16 L N 1.093 122.152 121.223 -0.273 0.000 2.360 16 L HA 0.700 5.040 4.340 0.000 0.000 0.271 16 L C -0.273 176.403 176.870 -0.323 0.000 1.057 16 L CA -0.777 53.958 54.840 -0.175 0.000 0.803 16 L CB 1.370 43.379 42.059 -0.083 0.000 1.207 16 L HN 0.452 nan 8.230 nan 0.000 0.445 17 F N 0.191 120.154 119.950 0.021 0.000 2.613 17 F HA 0.270 4.797 4.527 0.000 0.000 0.342 17 F C 0.802 176.623 175.800 0.034 0.000 1.066 17 F CA -0.646 57.376 58.000 0.035 0.000 1.002 17 F CB 0.841 39.867 39.000 0.043 0.000 1.319 17 F HN 0.218 nan 8.300 nan 0.000 0.495 18 L N 1.215 122.597 121.223 0.266 0.000 2.051 18 L HA -0.223 4.117 4.340 0.000 0.000 0.214 18 L C 1.846 178.784 176.870 0.113 0.000 1.076 18 L CA 2.078 56.999 54.840 0.136 0.000 0.758 18 L CB -0.750 41.367 42.059 0.096 0.000 0.890 18 L HN 0.643 nan 8.230 nan 0.000 0.433 19 E N -0.357 119.917 120.200 0.124 0.000 2.265 19 E HA -0.170 4.180 4.350 0.000 0.000 0.196 19 E C 1.583 178.240 176.600 0.096 0.000 0.996 19 E CA 1.228 57.681 56.400 0.088 0.000 0.832 19 E CB -0.330 29.411 29.700 0.069 0.000 0.756 19 E HN 0.600 nan 8.360 nan 0.000 0.491 20 D N -0.038 120.438 120.400 0.128 0.000 2.355 20 D HA 0.012 4.652 4.640 0.000 0.000 0.218 20 D C 0.200 176.573 176.300 0.121 0.000 1.004 20 D CA 0.328 54.401 54.000 0.121 0.000 0.880 20 D CB 0.308 41.191 40.800 0.139 0.000 0.911 20 D HN 0.207 nan 8.370 nan 0.000 0.528 21 L N 0.701 121.991 121.223 0.111 0.000 2.325 21 L HA 0.605 4.945 4.340 0.000 0.000 0.279 21 L C 0.021 176.941 176.870 0.084 0.000 1.054 21 L CA -0.757 54.155 54.840 0.120 0.000 0.804 21 L CB 1.752 43.873 42.059 0.104 0.000 1.200 21 L HN -0.198 nan 8.230 nan 0.000 0.436 22 A N 2.368 125.236 122.820 0.080 0.000 2.422 22 A HA 0.622 4.942 4.320 0.000 0.000 0.302 22 A C -0.648 176.957 177.584 0.035 0.000 1.041 22 A CA -0.559 51.504 52.037 0.044 0.000 0.708 22 A CB 1.580 20.596 19.000 0.026 0.000 1.257 22 A HN 0.349 nan 8.150 nan 0.000 0.414 23 V N 1.935 121.862 119.914 0.022 0.000 2.644 23 V HA 0.345 4.465 4.120 0.000 0.000 0.305 23 V C 1.625 177.718 176.094 -0.002 0.000 1.053 23 V CA 2.338 64.647 62.300 0.014 0.000 1.186 23 V CB 0.381 32.208 31.823 0.006 0.000 0.895 23 V HN 2.219 nan 8.190 nan 0.000 0.490 24 G N 3.779 112.574 108.800 -0.008 0.000 2.194 24 G HA2 -0.184 3.776 3.960 0.000 0.000 0.236 24 G HA3 -0.184 3.776 3.960 0.000 0.000 0.236 24 G C -0.080 174.778 174.900 -0.070 0.000 0.987 24 G CA 0.000 45.081 45.100 -0.032 0.000 0.635 24 G HN 0.692 nan 8.290 nan 0.000 0.520 25 D N 0.993 121.347 120.400 -0.076 0.000 2.455 25 D HA 0.494 5.134 4.640 0.000 0.000 0.241 25 D C 0.982 177.076 176.300 -0.345 0.000 1.138 25 D CA 0.436 54.308 54.000 -0.214 0.000 0.877 25 D CB 0.437 41.155 40.800 -0.138 0.000 1.187 25 D HN 0.470 nan 8.370 nan 0.000 0.451 26 R N 1.691 121.859 120.500 -0.554 0.000 2.562 26 R HA 0.578 4.918 4.340 0.000 0.000 0.298 26 R C -0.793 175.027 176.300 -0.800 0.000 0.961 26 R CA -0.733 55.088 56.100 -0.465 0.000 0.881 26 R CB 1.337 31.500 30.300 -0.228 0.000 1.159 26 R HN 0.273 nan 8.270 nan 0.000 0.450 27 F N 0.435 120.387 119.950 0.004 0.000 2.551 27 F HA 0.378 4.905 4.527 0.000 0.000 0.316 27 F C -0.216 175.596 175.800 0.020 0.000 1.089 27 F CA -0.955 57.049 58.000 0.007 0.000 0.915 27 F CB 2.140 41.140 39.000 -0.000 0.000 1.186 27 F HN 0.287 nan 8.300 nan 0.000 0.456 28 D N 0.440 120.952 120.400 0.187 0.000 2.342 28 D HA 0.491 5.131 4.640 0.000 0.000 0.243 28 D C -0.620 175.763 176.300 0.138 0.000 1.019 28 D CA -0.333 53.755 54.000 0.147 0.000 0.864 28 D CB 2.027 42.880 40.800 0.090 0.000 1.315 28 D HN 0.480 nan 8.370 nan 0.000 0.468 29 S N 0.193 115.979 115.700 0.144 0.000 2.722 29 S HA 0.855 5.325 4.470 0.000 0.000 0.292 29 S C 0.115 174.774 174.600 0.099 0.000 1.135 29 S CA -0.793 57.471 58.200 0.107 0.000 1.003 29 S CB 1.508 64.764 63.200 0.093 0.000 1.067 29 S HN 0.466 nan 8.310 nan 0.000 0.546 30 A N 1.144 124.009 122.820 0.074 0.000 2.267 30 A HA 0.574 4.894 4.320 0.000 0.000 0.271 30 A C 0.469 178.110 177.584 0.095 0.000 1.131 30 A CA -0.635 51.437 52.037 0.058 0.000 0.818 30 A CB 0.027 19.056 19.000 0.048 0.000 1.118 30 A HN 0.884 nan 8.150 nan 0.000 0.501 31 R N -0.907 119.640 120.500 0.078 0.000 2.573 31 R HA 0.502 4.842 4.340 0.000 0.000 0.272 31 R C -0.951 175.426 176.300 0.129 0.000 1.009 31 R CA -0.364 55.802 56.100 0.109 0.000 1.059 31 R CB 1.063 31.398 30.300 0.058 0.000 1.112 31 R HN 0.874 nan 8.270 nan 0.000 0.517 32 H N 0.751 119.840 119.070 0.032 0.000 2.782 32 H HA 0.265 4.821 4.556 0.000 0.000 0.347 32 H C -1.218 174.113 175.328 0.004 0.000 1.038 32 H CA -0.725 55.331 56.048 0.013 0.000 1.255 32 H CB 1.116 30.878 29.762 -0.001 0.000 1.623 32 H HN 0.339 nan 8.280 nan 0.000 0.525 33 R N 4.676 124.883 120.500 -0.490 0.000 2.254 33 R HA 0.398 4.738 4.340 0.000 0.000 0.318 33 R C -1.092 174.991 176.300 -0.360 0.000 1.031 33 R CA -0.686 55.235 56.100 -0.299 0.000 0.905 33 R CB 0.695 30.881 30.300 -0.191 0.000 1.050 33 R HN 0.431 nan 8.270 nan 0.000 0.456 34 V N 5.039 124.893 119.914 -0.100 0.000 2.406 34 V HA 0.206 4.326 4.120 0.000 0.000 0.272 34 V C 0.032 176.129 176.094 0.005 0.000 1.043 34 V CA -0.367 61.934 62.300 0.001 0.000 0.915 34 V CB 1.242 33.075 31.823 0.016 0.000 0.988 34 V HN 0.733 nan 8.190 nan 0.000 0.466 35 E N 2.693 122.918 120.200 0.043 0.000 2.202 35 E HA 0.545 4.895 4.350 0.000 0.000 0.272 35 E C 0.963 177.607 176.600 0.074 0.000 0.951 35 E CA -0.332 56.094 56.400 0.043 0.000 0.813 35 E CB 2.139 31.859 29.700 0.034 0.000 1.151 35 E HN 0.592 nan 8.360 nan 0.000 0.398 36 A N 2.394 125.247 122.820 0.055 0.000 1.917 36 A HA -0.221 4.100 4.320 0.000 0.000 0.219 36 A C 2.004 179.628 177.584 0.067 0.000 1.182 36 A CA 2.393 54.466 52.037 0.059 0.000 0.633 36 A CB -0.532 18.493 19.000 0.042 0.000 0.819 36 A HN 0.641 nan 8.150 nan 0.000 0.448 37 A N -0.320 122.534 122.820 0.058 0.000 1.902 37 A HA 0.185 4.505 4.320 0.000 0.000 0.217 37 A C 2.498 180.125 177.584 0.072 0.000 1.181 37 A CA 2.017 54.085 52.037 0.052 0.000 0.623 37 A CB -0.966 18.058 19.000 0.040 0.000 0.818 37 A HN 1.078 nan 8.150 nan 0.000 0.443 38 A N -0.129 122.755 122.820 0.107 0.000 1.933 38 A HA -0.065 4.255 4.320 0.000 0.000 0.218 38 A C 2.115 179.794 177.584 0.158 0.000 1.175 38 A CA 1.453 53.584 52.037 0.157 0.000 0.628 38 A CB -0.574 18.569 19.000 0.238 0.000 0.814 38 A HN 0.489 nan 8.150 nan 0.000 0.444 39 I N -0.480 120.208 120.570 0.196 0.000 2.127 39 I HA -0.301 3.869 4.170 0.000 0.000 0.241 39 I C 2.473 178.649 176.117 0.098 0.000 1.075 39 I CA 1.805 63.218 61.300 0.188 0.000 1.334 39 I CB -0.226 37.872 38.000 0.163 0.000 1.040 39 I HN 0.284 nan 8.210 nan 0.000 0.405 40 K N 0.588 121.036 120.400 0.080 0.000 2.147 40 K HA -0.121 4.199 4.320 0.000 0.000 0.205 40 K C 2.172 178.785 176.600 0.021 0.000 1.049 40 K CA 1.387 57.706 56.287 0.055 0.000 0.936 40 K CB -0.230 32.293 32.500 0.039 0.000 0.722 40 K HN 0.331 nan 8.250 nan 0.000 0.446 41 A N 0.754 123.582 122.820 0.014 0.000 1.897 41 A HA -0.136 4.184 4.320 0.000 0.000 0.215 41 A C 1.966 179.509 177.584 -0.069 0.000 1.181 41 A CA 0.979 53.001 52.037 -0.026 0.000 0.620 41 A CB -0.544 18.456 19.000 0.000 0.000 0.821 41 A HN 0.332 nan 8.150 nan 0.000 0.443 42 F N 0.874 120.702 119.950 -0.203 0.000 2.128 42 F HA 0.050 4.577 4.527 0.000 0.000 0.295 42 F C 2.486 178.236 175.800 -0.082 0.000 1.100 42 F CA 1.107 58.982 58.000 -0.208 0.000 1.260 42 F CB -0.374 38.223 39.000 -0.672 0.000 1.009 42 F HN 0.229 nan 8.300 nan 0.000 0.476 43 A N 0.196 123.108 122.820 0.155 0.000 1.930 43 A HA -0.015 4.305 4.320 0.000 0.000 0.217 43 A C 2.438 180.025 177.584 0.004 0.000 1.175 43 A CA 1.458 53.588 52.037 0.156 0.000 0.627 43 A CB -1.801 17.321 19.000 0.204 0.000 0.815 43 A HN 0.490 nan 8.150 nan 0.000 0.443 44 G N -0.685 108.080 108.800 -0.057 0.000 2.470 44 G HA2 -0.202 3.758 3.960 0.000 0.000 0.220 44 G HA3 -0.202 3.758 3.960 0.000 0.000 0.220 44 G C 1.425 176.196 174.900 -0.214 0.000 1.121 44 G CA 1.166 46.203 45.100 -0.105 0.000 0.766 44 G HN 0.689 nan 8.290 nan 0.000 0.553 45 E N -1.157 118.813 120.200 -0.383 0.000 2.201 45 E HA 0.161 4.511 4.350 0.000 0.000 0.193 45 E C 1.389 177.523 176.600 -0.777 0.000 0.957 45 E CA 0.066 56.058 56.400 -0.680 0.000 0.858 45 E CB 0.089 29.154 29.700 -1.060 0.000 0.816 45 E HN 0.495 nan 8.360 nan 0.000 0.475 46 F N -0.624 119.106 119.950 -0.367 0.000 2.789 46 F HA 0.293 4.820 4.527 0.000 0.000 0.320 46 F C 0.533 176.277 175.800 -0.094 0.000 1.079 46 F CA -0.511 57.309 58.000 -0.300 0.000 1.205 46 F CB 1.293 39.971 39.000 -0.537 0.000 1.046 46 F HN -0.137 nan 8.300 nan 0.000 0.586 47 D N 0.660 121.155 120.400 0.159 0.000 2.846 47 D HA 0.209 4.849 4.640 0.000 0.000 0.279 47 D C -2.794 173.632 176.300 0.211 0.000 1.222 47 D CA -1.721 52.424 54.000 0.242 0.000 0.769 47 D CB 0.897 41.919 40.800 0.371 0.000 1.299 47 D HN -0.106 nan 8.370 nan 0.000 0.537 48 P HA 0.100 nan 4.420 nan 0.000 0.252 48 P C -0.627 176.682 177.300 0.015 0.000 1.694 48 P CA 0.342 63.466 63.100 0.040 0.000 1.163 48 P CB -0.054 31.639 31.700 -0.011 0.000 1.934 49 Q N 2.096 121.906 119.800 0.016 0.000 2.397 49 Q HA 0.274 4.614 4.340 0.000 0.000 0.275 49 Q C -1.959 173.804 176.000 -0.396 0.000 1.090 49 Q CA -2.304 53.368 55.803 -0.218 0.000 0.809 49 Q CB 1.850 30.486 28.738 -0.169 0.000 1.362 49 Q HN -0.007 nan 8.270 nan 0.000 0.431 50 P HA -0.229 nan 4.420 nan 0.000 0.217 50 P C 0.616 177.703 177.300 -0.354 0.000 1.158 50 P CA 1.774 64.605 63.100 -0.449 0.000 0.887 50 P CB 0.006 31.424 31.700 -0.471 0.000 0.792 51 F N -2.765 117.093 119.950 -0.153 0.000 2.451 51 F HA -0.070 4.457 4.527 0.000 0.000 0.299 51 F C 1.842 177.489 175.800 -0.255 0.000 1.101 51 F CA 1.078 58.957 58.000 -0.202 0.000 1.436 51 F CB -1.751 37.148 39.000 -0.169 0.000 1.074 51 F HN 0.196 nan 8.300 nan 0.000 0.553 52 H N -0.983 118.155 119.070 0.113 0.000 2.652 52 H HA 0.360 4.916 4.556 0.000 0.000 0.274 52 H C 1.455 176.800 175.328 0.028 0.000 1.021 52 H CA -0.046 56.035 56.048 0.055 0.000 1.187 52 H CB 0.467 30.290 29.762 0.102 0.000 1.505 52 H HN 0.263 nan 8.280 nan 0.000 0.530 53 L N -0.614 120.655 121.223 0.077 0.000 2.653 53 L HA 0.213 4.553 4.340 0.000 0.000 0.230 53 L C -0.224 176.655 176.870 0.015 0.000 1.055 53 L CA 0.125 54.986 54.840 0.036 0.000 0.880 53 L CB 0.932 42.988 42.059 -0.006 0.000 1.195 53 L HN 0.087 nan 8.230 nan 0.000 0.492 54 D N -0.740 119.662 120.400 0.003 0.000 2.646 54 D HA 0.376 5.016 4.640 0.000 0.000 0.245 54 D C 0.721 177.034 176.300 0.022 0.000 1.099 54 D CA 0.370 54.372 54.000 0.004 0.000 0.849 54 D CB 1.929 42.718 40.800 -0.017 0.000 1.448 54 D HN 0.053 nan 8.370 nan 0.000 0.489 55 E N 2.021 122.236 120.200 0.025 0.000 2.107 55 E HA -0.035 4.315 4.350 0.000 0.000 0.191 55 E C 1.738 178.360 176.600 0.038 0.000 0.982 55 E CA 1.728 58.149 56.400 0.035 0.000 0.809 55 E CB -1.106 28.613 29.700 0.030 0.000 0.756 55 E HN 0.673 nan 8.360 nan 0.000 0.459 56 E N 0.314 120.530 120.200 0.027 0.000 2.076 56 E HA 0.317 4.667 4.350 0.000 0.000 0.190 56 E C 2.487 179.106 176.600 0.032 0.000 0.979 56 E CA 1.495 57.911 56.400 0.027 0.000 0.807 56 E CB -0.807 28.903 29.700 0.016 0.000 0.761 56 E HN 0.806 nan 8.360 nan 0.000 0.454 57 A N 0.976 123.809 122.820 0.022 0.000 1.902 57 A HA 0.274 4.594 4.320 0.000 0.000 0.217 57 A C 2.811 180.436 177.584 0.068 0.000 1.181 57 A CA 2.368 54.416 52.037 0.019 0.000 0.623 57 A CB -0.692 18.291 19.000 -0.028 0.000 0.818 57 A HN 0.991 nan 8.150 nan 0.000 0.443 58 A N -0.532 122.341 122.820 0.090 0.000 2.015 58 A HA 0.057 4.377 4.320 0.000 0.000 0.219 58 A C 2.428 180.111 177.584 0.166 0.000 1.163 58 A CA 2.261 54.405 52.037 0.179 0.000 0.646 58 A CB -0.901 18.190 19.000 0.152 0.000 0.806 58 A HN 0.719 nan 8.150 nan 0.000 0.448 59 R N -1.234 119.329 120.500 0.105 0.000 2.103 59 R HA -0.196 4.144 4.340 0.000 0.000 0.242 59 R C 1.950 178.301 176.300 0.085 0.000 1.142 59 R CA 2.612 58.763 56.100 0.086 0.000 0.960 59 R CB -2.237 28.098 30.300 0.058 0.000 0.858 59 R HN 1.165 nan 8.270 nan 0.000 0.439 60 H N -0.847 118.272 119.070 0.081 0.000 2.640 60 H HA 0.743 5.299 4.556 0.000 0.000 0.312 60 H C 0.969 176.356 175.328 0.098 0.000 1.110 60 H CA 0.487 56.577 56.048 0.071 0.000 1.098 60 H CB -0.864 28.928 29.762 0.051 0.000 1.485 60 H HN 1.021 nan 8.280 nan 0.000 0.526 61 S N -0.631 115.153 115.700 0.140 0.000 2.739 61 S HA 0.706 5.176 4.470 0.000 0.000 0.306 61 S C 2.021 176.645 174.600 0.040 0.000 1.115 61 S CA -0.005 58.302 58.200 0.179 0.000 0.985 61 S CB 0.054 63.505 63.200 0.418 0.000 1.133 61 S HN 1.283 nan 8.310 nan 0.000 0.541 62 L N -0.591 120.550 121.223 -0.137 0.000 2.633 62 L HA 0.331 4.671 4.340 0.000 0.000 0.235 62 L C 1.579 178.206 176.870 -0.405 0.000 1.163 62 L CA 1.600 56.250 54.840 -0.316 0.000 0.859 62 L CB -1.973 39.794 42.059 -0.487 0.000 0.973 62 L HN 0.755 nan 8.230 nan 0.000 0.451 63 F N -0.399 119.519 119.950 -0.052 0.000 2.559 63 F HA 0.469 4.996 4.527 0.000 0.000 0.286 63 F C 2.047 177.850 175.800 0.005 0.000 1.108 63 F CA 0.580 58.562 58.000 -0.030 0.000 1.436 63 F CB -0.079 38.908 39.000 -0.022 0.000 1.130 63 F HN 0.268 nan 8.300 nan 0.000 0.584 64 G N 0.188 109.102 108.800 0.191 0.000 2.159 64 G HA2 0.066 4.027 3.960 0.000 0.000 0.256 64 G HA3 0.066 4.027 3.960 0.000 0.000 0.256 64 G C 0.476 175.448 174.900 0.119 0.000 0.977 64 G CA 0.079 45.251 45.100 0.121 0.000 0.652 64 G HN 0.981 nan 8.290 nan 0.000 0.531 65 G N -1.704 107.188 108.800 0.154 0.000 2.322 65 G HA2 0.520 4.480 3.960 0.000 0.000 0.295 65 G HA3 0.520 4.480 3.960 0.000 0.000 0.295 65 G C -0.807 174.152 174.900 0.099 0.000 1.369 65 G CA -0.415 44.749 45.100 0.107 0.000 0.821 65 G HN 0.840 nan 8.290 nan 0.000 0.536 66 L N 0.625 121.886 121.223 0.063 0.000 2.490 66 L HA 0.488 4.828 4.340 0.000 0.000 0.274 66 L C 0.533 177.400 176.870 -0.005 0.000 1.201 66 L CA 0.365 55.230 54.840 0.041 0.000 0.869 66 L CB 0.753 42.839 42.059 0.045 0.000 1.123 66 L HN 1.038 nan 8.230 nan 0.000 0.484 67 A N 4.222 127.004 122.820 -0.063 0.000 2.486 67 A HA 0.744 5.064 4.320 0.000 0.000 0.300 67 A C -0.478 177.057 177.584 -0.083 0.000 1.048 67 A CA -0.333 51.607 52.037 -0.161 0.000 0.696 67 A CB 1.448 20.139 19.000 -0.515 0.000 1.278 67 A HN 0.861 nan 8.150 nan 0.000 0.405 68 A N 0.937 123.678 122.820 -0.132 0.000 2.386 68 A HA 0.577 4.897 4.320 0.000 0.000 0.248 68 A C 0.874 178.188 177.584 -0.449 0.000 1.082 68 A CA 0.577 52.522 52.037 -0.155 0.000 0.789 68 A CB 0.044 18.956 19.000 -0.147 0.000 1.025 68 A HN 1.892 nan 8.150 nan 0.000 0.490 69 S N 0.937 116.279 115.700 -0.597 0.000 2.562 69 S HA 0.312 4.782 4.470 0.000 0.000 0.281 69 S C 1.586 175.841 174.600 -0.575 0.000 1.333 69 S CA 0.056 57.780 58.200 -0.792 0.000 1.052 69 S CB 0.600 63.626 63.200 -0.289 0.000 0.884 69 S HN 1.250 nan 8.310 nan 0.000 0.506 70 G N 2.860 111.149 108.800 -0.851 0.000 2.462 70 G HA2 -0.184 3.776 3.960 0.000 0.000 0.220 70 G HA3 -0.184 3.776 3.960 0.000 0.000 0.220 70 G C 0.791 175.092 174.900 -0.999 0.000 1.121 70 G CA 0.537 44.724 45.100 -1.521 0.000 0.758 70 G HN 0.895 nan 8.290 nan 0.000 0.559 71 W N -1.135 119.957 121.300 -0.347 0.000 2.770 71 W HA 0.204 4.864 4.660 0.000 0.000 0.256 71 W C 2.223 178.547 176.519 -0.325 0.000 1.291 71 W CA 0.333 57.618 57.345 -0.100 0.000 1.396 71 W CB -0.069 29.441 29.460 0.084 0.000 1.114 71 W HN 0.260 nan 8.180 nan 0.000 0.637 72 H N -0.115 118.552 119.070 -0.672 0.000 2.372 72 H HA -0.034 4.522 4.556 0.000 0.000 0.301 72 H C 1.926 176.897 175.328 -0.594 0.000 1.065 72 H CA 2.061 57.305 56.048 -1.340 0.000 1.364 72 H CB -0.462 28.603 29.762 -1.162 0.000 1.406 72 H HN -0.188 nan 8.280 nan 0.000 0.521 73 T N 0.399 114.704 114.554 -0.415 0.000 2.788 73 T HA -0.061 4.290 4.350 0.000 0.000 0.268 73 T C 2.175 176.790 174.700 -0.141 0.000 1.044 73 T CA 1.265 63.190 62.100 -0.292 0.000 1.139 73 T CB -0.560 68.210 68.868 -0.163 0.000 0.867 73 T HN 0.504 nan 8.240 nan 0.000 0.454 74 A N 1.182 123.978 122.820 -0.040 0.000 1.969 74 A HA 0.273 4.593 4.320 0.000 0.000 0.218 74 A C 2.572 180.160 177.584 0.007 0.000 1.169 74 A CA 1.573 53.642 52.037 0.052 0.000 0.635 74 A CB -0.839 18.277 19.000 0.193 0.000 0.810 74 A HN 0.496 nan 8.150 nan 0.000 0.445 75 A N -0.122 122.675 122.820 -0.038 0.000 1.897 75 A HA 0.043 4.363 4.320 0.000 0.000 0.215 75 A C 2.071 179.609 177.584 -0.076 0.000 1.181 75 A CA 1.251 53.283 52.037 -0.008 0.000 0.620 75 A CB -0.504 18.533 19.000 0.061 0.000 0.821 75 A HN 0.455 nan 8.150 nan 0.000 0.443 76 I N -0.082 120.373 120.570 -0.191 0.000 2.226 76 I HA -0.152 4.018 4.170 0.000 0.000 0.245 76 I C 1.391 177.384 176.117 -0.208 0.000 1.100 76 I CA 0.699 61.818 61.300 -0.302 0.000 1.374 76 I CB -0.672 37.047 38.000 -0.468 0.000 1.057 76 I HN 0.181 nan 8.210 nan 0.000 0.413 80 L N 1.683 122.878 121.223 -0.048 0.000 2.083 80 L HA -0.069 4.271 4.340 0.000 0.000 0.209 80 L C 2.253 179.117 176.870 -0.010 0.000 1.083 80 L CA 1.423 56.253 54.840 -0.016 0.000 0.752 80 L CB -0.310 41.741 42.059 -0.013 0.000 0.899 80 L HN 0.275 nan 8.230 nan 0.000 0.433 81 L N -1.093 120.116 121.223 -0.023 0.000 2.005 81 L HA -0.179 4.161 4.340 0.000 0.000 0.207 81 L C 2.545 179.390 176.870 -0.041 0.000 1.072 81 L CA 0.894 55.716 54.840 -0.031 0.000 0.744 81 L CB -0.496 41.541 42.059 -0.037 0.000 0.895 81 L HN 0.036 nan 8.230 nan 0.000 0.433 82 V N 0.007 119.900 119.914 -0.035 0.000 2.407 82 V HA -0.258 3.862 4.120 0.000 0.000 0.248 82 V C 2.593 178.668 176.094 -0.032 0.000 1.055 82 V CA 2.366 64.644 62.300 -0.036 0.000 1.049 82 V CB -0.776 31.033 31.823 -0.023 0.000 0.662 82 V HN 0.681 nan 8.190 nan 0.000 0.455 83 T N -3.299 111.244 114.554 -0.018 0.000 3.057 83 T HA 0.038 4.388 4.350 0.000 0.000 0.254 83 T C 1.411 176.108 174.700 -0.006 0.000 1.094 83 T CA 1.070 63.165 62.100 -0.008 0.000 1.088 83 T CB 0.308 69.181 68.868 0.007 0.000 0.934 83 T HN 0.616 nan 8.240 nan 0.000 0.497 84 S N -0.874 114.823 115.700 -0.005 0.000 2.961 84 S HA 0.299 4.769 4.470 0.000 0.000 0.253 84 S C 2.156 176.763 174.600 0.012 0.000 1.029 84 S CA 0.392 58.596 58.200 0.007 0.000 1.087 84 S CB -0.853 62.364 63.200 0.029 0.000 0.932 84 S HN 0.444 nan 8.310 nan 0.000 0.418 85 G N 1.535 110.343 108.800 0.014 0.000 2.432 85 G HA2 0.164 4.124 3.960 0.000 0.000 0.219 85 G HA3 0.164 4.124 3.960 0.000 0.000 0.219 85 G C 0.533 175.419 174.900 -0.024 0.000 1.135 85 G CA 0.774 45.894 45.100 0.034 0.000 0.767 85 G HN 0.506 nan 8.290 nan 0.000 0.550 86 L N 1.606 122.751 121.223 -0.129 0.000 2.462 86 L HA 0.285 4.625 4.340 0.000 0.000 0.255 86 L C -2.168 174.513 176.870 -0.316 0.000 1.076 86 L CA -1.700 52.954 54.840 -0.309 0.000 0.920 86 L CB 2.522 44.453 42.059 -0.214 0.000 1.214 86 L HN -0.043 nan 8.230 nan 0.000 0.472 87 P HA 0.025 nan 4.420 nan 0.000 0.235 87 P C -0.485 176.648 177.300 -0.280 0.000 1.720 87 P CA -0.322 62.620 63.100 -0.262 0.000 1.003 87 P CB -0.038 31.549 31.700 -0.188 0.000 1.968 88 L N 1.434 122.503 121.223 -0.257 0.000 2.278 88 L HA 0.276 4.616 4.340 0.000 0.000 0.287 88 L C 1.878 178.588 176.870 -0.268 0.000 1.072 88 L CA -0.180 54.507 54.840 -0.255 0.000 0.819 88 L CB 0.259 42.204 42.059 -0.190 0.000 1.176 88 L HN 0.140 nan 8.230 nan 0.000 0.435 89 A N 3.609 126.177 122.820 -0.419 0.000 1.903 89 A HA -0.223 4.097 4.320 0.000 0.000 0.219 89 A C 1.570 178.975 177.584 -0.297 0.000 1.191 89 A CA 1.706 53.462 52.037 -0.468 0.000 0.638 89 A CB -0.317 18.060 19.000 -1.038 0.000 0.823 89 A HN 0.813 nan 8.150 nan 0.000 0.451 90 Q N -1.093 118.552 119.800 -0.258 0.000 2.246 90 Q HA 0.404 4.744 4.340 0.000 0.000 0.202 90 Q C 0.632 176.602 176.000 -0.050 0.000 0.883 90 Q CA 0.166 55.917 55.803 -0.087 0.000 0.952 90 Q CB 0.216 28.963 28.738 0.016 0.000 1.078 90 Q HN 0.861 nan 8.270 nan 0.000 0.493 91 G N 1.309 110.061 108.800 -0.079 0.000 2.655 91 G HA2 -0.188 3.773 3.960 0.000 0.000 0.680 91 G HA3 -0.188 3.773 3.960 0.000 0.000 0.680 91 G C -0.925 173.951 174.900 -0.040 0.000 1.302 91 G CA -1.047 44.022 45.100 -0.052 0.000 0.872 91 G HN 0.192 nan 8.290 nan 0.000 0.540 92 I N 0.906 121.457 120.570 -0.032 0.000 2.359 92 I HA 0.506 4.676 4.170 0.000 0.000 0.284 92 I C 0.293 176.410 176.117 -0.001 0.000 1.018 92 I CA -0.531 60.754 61.300 -0.025 0.000 1.173 92 I CB 1.464 39.441 38.000 -0.039 0.000 1.326 92 I HN 0.577 nan 8.210 nan 0.000 0.462 93 I N 5.993 126.573 120.570 0.016 0.000 2.411 93 I HA 0.597 4.767 4.170 0.000 0.000 0.284 93 I C 0.096 176.227 176.117 0.022 0.000 1.012 93 I CA -0.214 61.103 61.300 0.029 0.000 1.119 93 I CB 0.989 39.024 38.000 0.059 0.000 1.261 93 I HN 0.589 nan 8.210 nan 0.000 0.448 94 G N 4.249 113.059 108.800 0.017 0.000 2.367 94 G HA2 0.562 4.522 3.960 0.000 0.000 0.314 94 G HA3 0.562 4.522 3.960 0.000 0.000 0.314 94 G C 0.328 175.237 174.900 0.016 0.000 1.130 94 G CA -0.069 45.038 45.100 0.012 0.000 0.864 94 G HN 0.828 nan 8.290 nan 0.000 0.486 95 A N 1.064 123.890 122.820 0.010 0.000 2.014 95 A HA 0.697 5.017 4.320 0.000 0.000 0.210 95 A C 1.233 178.825 177.584 0.013 0.000 1.188 95 A CA 1.274 53.317 52.037 0.011 0.000 0.731 95 A CB 0.024 19.026 19.000 0.004 0.000 0.858 95 A HN 1.816 nan 8.150 nan 0.000 0.464 96 G N -2.797 106.009 108.800 0.010 0.000 2.356 96 G HA2 0.497 4.458 3.960 0.000 0.000 0.294 96 G HA3 0.497 4.458 3.960 0.000 0.000 0.294 96 G C -1.091 173.811 174.900 0.004 0.000 1.423 96 G CA 0.376 45.484 45.100 0.014 0.000 0.806 96 G HN 0.660 nan 8.290 nan 0.000 0.527 97 T N -1.105 113.451 114.554 0.003 0.000 2.830 97 T HA 0.544 4.894 4.350 0.000 0.000 0.322 97 T C -1.871 172.806 174.700 -0.038 0.000 1.501 97 T CA -0.441 61.647 62.100 -0.022 0.000 1.036 97 T CB 1.949 70.800 68.868 -0.027 0.000 1.379 97 T HN 0.721 nan 8.240 nan 0.000 0.493 98 E N 3.628 123.785 120.200 -0.071 0.000 2.092 98 E HA 0.557 4.907 4.350 0.000 0.000 0.271 98 E C -1.095 175.396 176.600 -0.182 0.000 0.919 98 E CA -0.534 55.808 56.400 -0.098 0.000 0.760 98 E CB 0.680 30.332 29.700 -0.081 0.000 1.106 98 E HN 0.518 nan 8.360 nan 0.000 0.408 99 L N 3.229 124.295 121.223 -0.262 0.000 2.334 99 L HA 0.536 4.876 4.340 0.000 0.000 0.273 99 L C -0.479 175.986 176.870 -0.676 0.000 1.013 99 L CA -0.520 54.004 54.840 -0.526 0.000 0.816 99 L CB 1.927 43.577 42.059 -0.681 0.000 1.278 99 L HN 0.647 nan 8.230 nan 0.000 0.431 100 S N 0.344 115.508 115.700 -0.893 0.000 2.547 100 S HA 0.531 5.001 4.470 0.000 0.000 0.270 100 S C -1.816 172.300 174.600 -0.808 0.000 1.150 100 S CA -0.890 56.884 58.200 -0.710 0.000 0.850 100 S CB 1.330 64.341 63.200 -0.315 0.000 1.118 100 S HN 0.542 nan 8.310 nan 0.000 0.461 101 W N 1.724 122.958 121.300 -0.110 0.000 2.433 101 W HA 0.347 5.007 4.660 0.000 0.000 0.288 101 W C -2.490 173.993 176.519 -0.060 0.000 0.986 101 W CA -1.933 55.351 57.345 -0.103 0.000 1.680 101 W CB 0.628 30.014 29.460 -0.124 0.000 1.615 101 W HN 0.626 nan 8.180 nan 0.000 0.416 102 P HA -0.156 nan 4.420 nan 0.000 0.215 102 P C 0.203 177.543 177.300 0.066 0.000 1.153 102 P CA 1.814 64.940 63.100 0.043 0.000 0.853 102 P CB 0.483 32.181 31.700 -0.003 0.000 0.788 103 N N -1.683 117.065 118.700 0.080 0.000 2.312 103 N HA 0.346 5.086 4.740 0.000 0.000 0.296 103 N C -2.889 172.685 175.510 0.107 0.000 1.193 103 N CA -1.686 51.411 53.050 0.079 0.000 0.773 103 N CB 1.672 40.187 38.487 0.046 0.000 1.435 103 N HN -0.165 nan 8.380 nan 0.000 0.484 104 P HA 0.231 nan 4.420 nan 0.000 0.277 104 P C -0.611 176.703 177.300 0.024 0.000 1.240 104 P CA -0.055 63.103 63.100 0.097 0.000 0.798 104 P CB 0.494 32.304 31.700 0.183 0.000 0.979 105 T N 3.496 118.026 114.554 -0.039 0.000 2.771 105 T HA 0.361 4.711 4.350 0.000 0.000 0.291 105 T C 0.201 174.871 174.700 -0.049 0.000 0.954 105 T CA -0.479 61.589 62.100 -0.054 0.000 1.045 105 T CB 0.212 69.014 68.868 -0.110 0.000 0.917 105 T HN 0.225 nan 8.240 nan 0.000 0.484 106 R N 3.096 123.585 120.500 -0.019 0.000 2.778 106 R HA 0.433 4.773 4.340 0.000 0.000 0.277 106 R C -2.870 173.431 176.300 0.002 0.000 0.977 106 R CA -2.469 53.629 56.100 -0.005 0.000 0.950 106 R CB 0.921 31.230 30.300 0.014 0.000 1.165 106 R HN 0.316 nan 8.270 nan 0.000 0.474 107 P HA -0.033 nan 4.420 nan 0.000 0.264 107 P C 0.601 177.908 177.300 0.011 0.000 1.183 107 P CA 1.044 64.155 63.100 0.018 0.000 0.763 107 P CB 0.470 32.184 31.700 0.025 0.000 0.807 108 G N 1.680 110.482 108.800 0.005 0.000 2.195 108 G HA2 -0.189 3.771 3.960 0.000 0.000 0.246 108 G HA3 -0.189 3.771 3.960 0.000 0.000 0.246 108 G C -0.070 174.829 174.900 -0.002 0.000 0.984 108 G CA -0.335 44.765 45.100 -0.001 0.000 0.633 108 G HN 0.496 nan 8.290 nan 0.000 0.525 109 D N 1.563 121.964 120.400 0.000 0.000 2.389 109 D HA 0.426 5.066 4.640 0.000 0.000 0.247 109 D C 0.357 176.662 176.300 0.009 0.000 1.128 109 D CA 0.309 54.313 54.000 0.006 0.000 0.884 109 D CB 0.726 41.528 40.800 0.004 0.000 1.194 109 D HN 0.266 nan 8.370 nan 0.000 0.441 110 E N 2.304 122.519 120.200 0.024 0.000 2.081 110 E HA 0.274 4.624 4.350 0.000 0.000 0.276 110 E C -0.279 176.372 176.600 0.085 0.000 0.950 110 E CA -0.430 55.995 56.400 0.041 0.000 0.776 110 E CB 1.184 30.908 29.700 0.040 0.000 1.094 110 E HN 0.322 nan 8.360 nan 0.000 0.402 111 L N 4.208 125.490 121.223 0.099 0.000 2.334 111 L HA 0.490 4.830 4.340 0.000 0.000 0.275 111 L C 0.377 177.337 176.870 0.149 0.000 1.036 111 L CA -0.829 54.060 54.840 0.082 0.000 0.807 111 L CB 1.138 43.220 42.059 0.038 0.000 1.231 111 L HN 0.509 nan 8.230 nan 0.000 0.438 112 H N 0.451 119.533 119.070 0.021 0.000 3.037 112 H HA 0.639 5.195 4.556 0.000 0.000 0.355 112 H C -1.805 173.528 175.328 0.008 0.000 1.263 112 H CA -0.860 55.200 56.048 0.020 0.000 1.129 112 H CB 1.650 31.424 29.762 0.020 0.000 1.861 112 H HN 0.288 nan 8.280 nan 0.000 0.546 113 V N 1.385 121.309 119.914 0.016 0.000 2.513 113 V HA 0.323 4.443 4.120 0.000 0.000 0.299 113 V C -0.089 176.040 176.094 0.058 0.000 1.035 113 V CA -0.789 61.484 62.300 -0.045 0.000 0.889 113 V CB 1.670 33.483 31.823 -0.016 0.000 0.988 113 V HN 0.742 nan 8.190 nan 0.000 0.440 114 E N 2.107 122.311 120.200 0.007 0.000 2.145 114 E HA 0.524 4.874 4.350 0.000 0.000 0.262 114 E C -0.944 175.680 176.600 0.040 0.000 0.883 114 E CA -0.423 56.012 56.400 0.058 0.000 0.748 114 E CB 1.985 31.714 29.700 0.048 0.000 1.140 114 E HN 0.705 nan 8.360 nan 0.000 0.417 115 T N 1.859 116.467 114.554 0.090 0.000 2.855 115 T HA 0.501 4.851 4.350 0.000 0.000 0.281 115 T C -0.342 174.428 174.700 0.117 0.000 1.007 115 T CA -0.560 61.605 62.100 0.107 0.000 1.009 115 T CB 1.693 70.655 68.868 0.157 0.000 0.983 115 T HN 0.230 nan 8.240 nan 0.000 0.455 116 T N 1.738 116.341 114.554 0.081 0.000 2.881 116 T HA 0.415 4.765 4.350 0.000 0.000 0.290 116 T C -0.254 174.490 174.700 0.074 0.000 1.000 116 T CA -0.562 61.568 62.100 0.050 0.000 0.978 116 T CB 1.439 70.308 68.868 0.002 0.000 0.997 116 T HN 0.355 nan 8.240 nan 0.000 0.443 117 V N 4.482 124.453 119.914 0.095 0.000 2.470 117 V HA 0.112 4.233 4.120 0.000 0.000 0.276 117 V C 0.576 176.692 176.094 0.036 0.000 1.040 117 V CA -0.109 62.243 62.300 0.087 0.000 1.008 117 V CB 0.752 32.647 31.823 0.121 0.000 0.990 117 V HN 0.722 nan 8.190 nan 0.000 0.477 118 L N 4.720 125.956 121.223 0.022 0.000 2.408 118 L HA 0.558 4.898 4.340 0.000 0.000 0.215 118 L C 0.848 177.719 176.870 0.003 0.000 1.081 118 L CA 1.054 55.897 54.840 0.005 0.000 0.840 118 L CB -0.091 41.966 42.059 -0.003 0.000 1.002 118 L HN 0.820 nan 8.230 nan 0.000 0.468 119 A N -0.936 121.887 122.820 0.006 0.000 2.594 119 A HA 0.658 4.978 4.320 0.000 0.000 0.296 119 A C -1.481 176.105 177.584 0.002 0.000 1.056 119 A CA -0.356 51.681 52.037 0.002 0.000 0.693 119 A CB 0.891 19.888 19.000 -0.005 0.000 1.278 119 A HN -0.064 nan 8.150 nan 0.000 0.408 120 I N 1.582 122.152 120.570 0.000 0.000 2.439 120 I HA 0.427 4.597 4.170 0.000 0.000 0.285 120 I C -0.539 175.571 176.117 -0.012 0.000 1.021 120 I CA -0.266 61.032 61.300 -0.004 0.000 1.091 120 I CB 2.468 40.471 38.000 0.005 0.000 1.242 120 I HN 0.567 nan 8.210 nan 0.000 0.439 121 T N 6.306 120.847 114.554 -0.022 0.000 3.060 121 T HA 0.332 4.682 4.350 0.000 0.000 0.367 121 T C -2.499 172.179 174.700 -0.037 0.000 1.229 121 T CA -1.410 60.675 62.100 -0.025 0.000 1.104 121 T CB 0.798 69.652 68.868 -0.024 0.000 1.083 121 T HN 0.189 nan 8.240 nan 0.000 0.524 122 P HA 0.086 nan 4.420 nan 0.000 0.265 122 P C 0.032 177.305 177.300 -0.045 0.000 1.187 122 P CA -0.040 63.034 63.100 -0.043 0.000 0.766 122 P CB 0.481 32.164 31.700 -0.028 0.000 0.820 123 S N 2.233 117.896 115.700 -0.061 0.000 2.548 123 S HA 0.136 4.606 4.470 0.000 0.000 0.277 123 S C 1.135 175.716 174.600 -0.032 0.000 1.315 123 S CA -0.253 57.916 58.200 -0.052 0.000 1.050 123 S CB 0.339 63.496 63.200 -0.071 0.000 0.918 123 S HN 0.253 nan 8.310 nan 0.000 0.497 124 K N 2.186 122.572 120.400 -0.022 0.000 2.044 124 K HA -0.017 4.303 4.320 0.000 0.000 0.204 124 K C 2.278 178.873 176.600 -0.008 0.000 1.049 124 K CA 1.512 57.791 56.287 -0.013 0.000 0.945 124 K CB -0.141 32.353 32.500 -0.010 0.000 0.724 124 K HN 0.760 nan 8.250 nan 0.000 0.440 125 S N 0.375 116.071 115.700 -0.007 0.000 2.461 125 S HA 0.009 4.479 4.470 0.000 0.000 0.228 125 S C 0.703 175.307 174.600 0.006 0.000 1.005 125 S CA 0.418 58.618 58.200 0.001 0.000 0.942 125 S CB 0.010 63.212 63.200 0.003 0.000 0.776 125 S HN 0.110 nan 8.310 nan 0.000 0.514 126 R N 1.321 121.820 120.500 -0.002 0.000 2.629 126 R HA 0.321 4.661 4.340 0.000 0.000 0.275 126 R C -2.770 173.523 176.300 -0.011 0.000 1.719 126 R CA -1.580 54.525 56.100 0.008 0.000 1.472 126 R CB 1.282 31.592 30.300 0.017 0.000 1.237 126 R HN 0.133 nan 8.270 nan 0.000 0.589 127 P HA -0.112 nan 4.420 nan 0.000 0.236 127 P C 0.438 177.738 177.300 0.000 0.000 1.172 127 P CA 0.745 63.841 63.100 -0.007 0.000 0.759 127 P CB 0.355 32.056 31.700 0.002 0.000 0.843 128 D N -0.170 120.243 120.400 0.022 0.000 2.149 128 D HA -0.073 4.567 4.640 0.000 0.000 0.201 128 D C 1.079 177.375 176.300 -0.007 0.000 0.972 128 D CA 0.808 54.856 54.000 0.080 0.000 0.835 128 D CB 0.214 41.131 40.800 0.195 0.000 0.966 128 D HN 0.195 nan 8.370 nan 0.000 0.476 129 R N -0.618 119.762 120.500 -0.201 0.000 2.905 129 R HA 0.796 5.136 4.340 0.000 0.000 0.260 129 R C -1.266 174.867 176.300 -0.278 0.000 1.086 129 R CA -0.921 54.895 56.100 -0.473 0.000 0.978 129 R CB 1.435 31.012 30.300 -1.206 0.000 1.215 129 R HN -0.124 nan 8.270 nan 0.000 0.480 130 A N 0.937 123.596 122.820 -0.269 0.000 2.566 130 A HA 0.599 4.919 4.320 0.000 0.000 0.292 130 A C -1.134 176.365 177.584 -0.142 0.000 1.112 130 A CA -0.948 50.998 52.037 -0.152 0.000 0.707 130 A CB 1.559 20.508 19.000 -0.086 0.000 1.302 130 A HN 0.529 nan 8.150 nan 0.000 0.409 131 I N 1.974 122.490 120.570 -0.091 0.000 2.304 131 I HA 0.342 4.512 4.170 0.000 0.000 0.291 131 I C -0.391 175.699 176.117 -0.044 0.000 1.018 131 I CA -0.354 60.906 61.300 -0.067 0.000 1.260 131 I CB 0.780 38.750 38.000 -0.050 0.000 1.390 131 I HN 0.276 nan 8.210 nan 0.000 0.475 132 V N 6.147 126.038 119.914 -0.037 0.000 2.398 132 V HA 0.320 4.440 4.120 0.000 0.000 0.286 132 V C 0.467 176.553 176.094 -0.013 0.000 1.026 132 V CA -0.548 61.741 62.300 -0.018 0.000 0.868 132 V CB 1.720 33.536 31.823 -0.011 0.000 0.982 132 V HN 0.717 nan 8.190 nan 0.000 0.443 133 T N 4.467 119.017 114.554 -0.007 0.000 2.728 133 T HA 0.281 4.631 4.350 0.000 0.000 0.296 133 T C -0.194 174.508 174.700 0.003 0.000 0.940 133 T CA -0.114 61.982 62.100 -0.007 0.000 1.013 133 T CB 0.091 68.953 68.868 -0.010 0.000 0.912 133 T HN 0.741 nan 8.240 nan 0.000 0.484 134 C N 4.222 123.522 119.300 -0.001 0.000 2.301 134 C HA 0.461 4.921 4.460 0.000 0.000 0.323 134 C C 0.483 175.471 174.990 -0.003 0.000 1.265 134 C CA -1.049 57.976 59.018 0.012 0.000 1.503 134 C CB 0.321 28.067 27.740 0.009 0.000 2.195 134 C HN 0.843 nan 8.230 nan 0.000 0.477 135 Q N 2.534 122.334 119.800 0.001 0.000 2.360 135 Q HA 0.400 4.740 4.340 0.000 0.000 0.254 135 Q C -0.656 175.334 176.000 -0.017 0.000 0.975 135 Q CA 0.230 56.020 55.803 -0.021 0.000 0.912 135 Q CB 0.676 29.399 28.738 -0.026 0.000 1.212 135 Q HN 0.813 nan 8.270 nan 0.000 0.452 136 S N 3.917 119.594 115.700 -0.038 0.000 2.437 136 S HA 0.327 4.797 4.470 0.000 0.000 0.305 136 S C -1.296 173.261 174.600 -0.072 0.000 1.109 136 S CA -0.783 57.393 58.200 -0.039 0.000 1.099 136 S CB 1.084 64.260 63.200 -0.040 0.000 1.004 136 S HN 0.569 nan 8.310 nan 0.000 0.475 137 D N 2.310 122.668 120.400 -0.070 0.000 2.414 137 D HA 0.319 4.959 4.640 0.000 0.000 0.232 137 D C -0.606 175.616 176.300 -0.129 0.000 1.070 137 D CA -0.160 53.782 54.000 -0.097 0.000 0.839 137 D CB 1.344 42.094 40.800 -0.082 0.000 1.079 137 D HN 0.269 nan 8.370 nan 0.000 0.521 138 T N 3.050 117.523 114.554 -0.135 0.000 2.729 138 T HA 0.395 4.745 4.350 0.000 0.000 0.296 138 T C -0.007 174.585 174.700 -0.180 0.000 0.928 138 T CA -0.436 61.568 62.100 -0.159 0.000 1.045 138 T CB 0.355 69.158 68.868 -0.109 0.000 0.902 138 T HN 0.022 nan 8.240 nan 0.000 0.500 139 L N 4.331 125.370 121.223 -0.307 0.000 2.342 139 L HA 0.514 4.854 4.340 0.000 0.000 0.271 139 L C 0.472 177.243 176.870 -0.165 0.000 1.008 139 L CA -0.871 53.815 54.840 -0.256 0.000 0.818 139 L CB 1.554 43.406 42.059 -0.346 0.000 1.296 139 L HN 0.666 nan 8.230 nan 0.000 0.427 140 N N 0.760 119.430 118.700 -0.049 0.000 2.448 140 N HA 0.150 4.890 4.740 0.000 0.000 0.274 140 N C 0.410 175.960 175.510 0.067 0.000 1.239 140 N CA -0.678 52.380 53.050 0.014 0.000 0.982 140 N CB 0.194 38.688 38.487 0.011 0.000 1.199 140 N HN 0.595 nan 8.380 nan 0.000 0.576 141 Q N -0.490 119.354 119.800 0.074 0.000 2.541 141 Q HA -0.064 4.276 4.340 0.000 0.000 0.215 141 Q C 0.175 176.207 176.000 0.053 0.000 0.977 141 Q CA 1.129 56.978 55.803 0.076 0.000 0.934 141 Q CB -0.214 28.554 28.738 0.050 0.000 0.988 141 Q HN 0.658 nan 8.270 nan 0.000 0.521 142 R N -0.386 120.139 120.500 0.042 0.000 2.393 142 R HA 0.219 4.559 4.340 0.000 0.000 0.244 142 R C 0.816 177.134 176.300 0.030 0.000 0.920 142 R CA 0.402 56.520 56.100 0.030 0.000 1.076 142 R CB 0.505 30.818 30.300 0.022 0.000 1.119 142 R HN 0.468 nan 8.270 nan 0.000 0.524 143 G N 1.422 110.248 108.800 0.042 0.000 2.179 143 G HA2 -0.303 3.657 3.960 0.000 0.000 0.260 143 G HA3 -0.303 3.657 3.960 0.000 0.000 0.260 143 G C -0.252 174.653 174.900 0.009 0.000 0.977 143 G CA -0.017 45.103 45.100 0.035 0.000 0.641 143 G HN 0.414 nan 8.290 nan 0.000 0.533 144 E N 0.056 120.258 120.200 0.004 0.000 2.283 144 E HA 0.467 4.817 4.350 0.000 0.000 0.278 144 E C 0.143 176.729 176.600 -0.023 0.000 1.027 144 E CA -0.776 55.621 56.400 -0.005 0.000 0.843 144 E CB 2.172 31.875 29.700 0.005 0.000 1.062 144 E HN 0.082 nan 8.360 nan 0.000 0.401 145 V N 3.980 123.877 119.914 -0.028 0.000 2.427 145 V HA -0.044 4.076 4.120 0.000 0.000 0.268 145 V C 0.945 177.025 176.094 -0.023 0.000 1.046 145 V CA 0.088 62.361 62.300 -0.045 0.000 0.970 145 V CB 1.050 32.841 31.823 -0.053 0.000 1.001 145 V HN 0.636 nan 8.190 nan 0.000 0.476 146 V N 4.112 124.011 119.914 -0.026 0.000 2.992 146 V HA 0.099 4.219 4.120 0.000 0.000 0.250 146 V C 0.608 176.741 176.094 0.065 0.000 1.090 146 V CA 1.183 63.495 62.300 0.021 0.000 1.101 146 V CB 0.240 32.062 31.823 -0.002 0.000 0.743 146 V HN 0.971 nan 8.190 nan 0.000 0.468 147 Q N -0.039 119.742 119.800 -0.031 0.000 2.386 147 Q HA 0.451 4.791 4.340 0.000 0.000 0.274 147 Q C -0.990 174.891 176.000 -0.197 0.000 1.011 147 Q CA -0.708 55.013 55.803 -0.136 0.000 0.867 147 Q CB 2.050 30.741 28.738 -0.079 0.000 1.409 147 Q HN 0.307 nan 8.270 nan 0.000 0.395 148 R N 1.647 121.968 120.500 -0.298 0.000 2.513 148 R HA 0.587 4.927 4.340 0.000 0.000 0.301 148 R C -1.878 174.252 176.300 -0.283 0.000 0.968 148 R CA -0.234 55.727 56.100 -0.231 0.000 0.872 148 R CB 2.060 32.250 30.300 -0.184 0.000 1.177 148 R HN 0.508 nan 8.270 nan 0.000 0.444 149 S N 2.780 118.360 115.700 -0.200 0.000 2.756 149 S HA 0.307 4.777 4.470 0.000 0.000 0.303 149 S C -1.154 173.378 174.600 -0.114 0.000 1.135 149 S CA -0.502 57.589 58.200 -0.181 0.000 1.066 149 S CB 1.545 64.650 63.200 -0.158 0.000 1.008 149 S HN 0.582 nan 8.310 nan 0.000 0.482 150 T N 4.665 119.156 114.554 -0.105 0.000 2.891 150 T HA 0.634 4.984 4.350 0.000 0.000 0.315 150 T C 0.222 174.890 174.700 -0.054 0.000 1.054 150 T CA -0.266 61.793 62.100 -0.068 0.000 0.958 150 T CB 0.620 69.450 68.868 -0.064 0.000 1.008 150 T HN 0.822 nan 8.240 nan 0.000 0.521 151 A N 3.758 126.554 122.820 -0.041 0.000 2.294 151 A HA 0.728 5.048 4.320 0.000 0.000 0.330 151 A C -0.093 177.479 177.584 -0.021 0.000 1.133 151 A CA -0.926 51.093 52.037 -0.029 0.000 0.836 151 A CB 0.941 19.926 19.000 -0.025 0.000 1.190 151 A HN 0.677 nan 8.150 nan 0.000 0.492 152 K N 0.879 121.270 120.400 -0.017 0.000 2.307 152 K HA 0.529 4.849 4.320 0.000 0.000 0.263 152 K C -0.914 175.678 176.600 -0.015 0.000 0.973 152 K CA -0.513 55.764 56.287 -0.016 0.000 0.846 152 K CB 1.748 34.239 32.500 -0.016 0.000 1.100 152 K HN 0.619 nan 8.250 nan 0.000 0.438 153 V N -0.316 119.586 119.914 -0.019 0.000 2.769 153 V HA 0.530 4.650 4.120 0.000 0.000 0.312 153 V C -0.225 175.853 176.094 -0.028 0.000 1.061 153 V CA -1.037 61.253 62.300 -0.016 0.000 0.931 153 V CB 1.821 33.633 31.823 -0.018 0.000 1.010 153 V HN 0.351 nan 8.190 nan 0.000 0.433 154 V N 4.125 124.028 119.914 -0.019 0.000 2.432 154 V HA 0.498 4.618 4.120 0.000 0.000 0.271 154 V C 0.082 176.152 176.094 -0.039 0.000 1.046 154 V CA -0.184 62.076 62.300 -0.066 0.000 0.945 154 V CB 0.967 32.771 31.823 -0.032 0.000 0.992 154 V HN 0.761 nan 8.190 nan 0.000 0.471 155 V N 5.602 125.442 119.914 -0.123 0.000 2.588 155 V HA 0.545 4.665 4.120 0.000 0.000 0.304 155 V C -0.551 175.475 176.094 -0.114 0.000 1.042 155 V CA -0.598 61.693 62.300 -0.015 0.000 0.877 155 V CB 1.647 33.470 31.823 0.000 0.000 0.996 155 V HN 0.615 nan 8.190 nan 0.000 0.425 156 F N 2.255 122.260 119.950 0.092 0.000 2.440 156 F HA 0.606 5.133 4.527 0.000 0.000 0.328 156 F C 1.065 176.961 175.800 0.159 0.000 1.070 156 F CA -0.747 57.318 58.000 0.108 0.000 1.011 156 F CB 1.001 40.065 39.000 0.106 0.000 1.226 156 F HN 0.311 nan 8.300 nan 0.000 0.491 157 R N 0.737 121.393 120.500 0.259 0.000 2.738 157 R HA 0.183 4.523 4.340 0.000 0.000 0.268 157 R C 0.240 176.559 176.300 0.031 0.000 1.062 157 R CA -0.639 55.543 56.100 0.137 0.000 1.158 157 R CB 0.427 30.765 30.300 0.064 0.000 1.046 157 R HN 0.577 nan 8.270 nan 0.000 0.493 158 R N 3.201 123.558 120.500 -0.239 0.000 2.449 158 R HA 0.064 4.404 4.340 0.000 0.000 0.296 158 R C -1.877 174.182 176.300 -0.402 0.000 1.047 158 R CA -1.132 54.465 56.100 -0.838 0.000 1.018 158 R CB 0.324 30.119 30.300 -0.842 0.000 0.962 158 R HN 0.375 nan 8.270 nan 0.000 0.428 159 P HA -0.074 nan 4.420 nan 0.000 0.267 159 P C -0.193 177.018 177.300 -0.149 0.000 1.200 159 P CA -0.242 62.755 63.100 -0.171 0.000 0.772 159 P CB 0.520 32.141 31.700 -0.131 0.000 0.855 160 L N 0.000 121.170 121.223 -0.088 0.000 2.949 160 L HA 0.000 4.340 4.340 0.000 0.000 0.249 160 L CA 0.000 54.799 54.840 -0.068 0.000 0.813 160 L CB 0.000 42.034 42.059 -0.042 0.000 0.961 160 L HN 0.000 nan 8.230 nan 0.000 0.502