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 1am7_1_B DATA FIRST_RESID 1 DATA SEQUENCE MVEINNQRKA FLDMLAXSEG TDNGRQKTRN HGYDVIVGGE LFTDYSDHPR DATA SEQUENCE KLVTLNPKLK STGAGRYQLL SRXXDAYRKQ LGLKDFSPKS QDAVALQQIK DATA SEQUENCE ERGALPMIDR GDIRQAIDRC SNIXASLPGA GYGQFEHKAD SLIAKFKEAG DATA SEQUENCE GTVR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.303 176.300 0.006 0.000 1.140 1 M CA 0.000 55.309 55.300 0.014 0.000 0.988 1 M CB 0.000 32.614 32.600 0.023 0.000 1.302 2 V N 3.334 123.249 119.914 0.001 0.000 2.475 2 V HA 0.115 4.235 4.120 0.000 0.000 0.292 2 V C 0.115 176.205 176.094 -0.007 0.000 1.003 2 V CA 0.263 62.558 62.300 -0.008 0.000 1.120 2 V CB -1.120 30.691 31.823 -0.020 0.000 0.937 2 V HN 0.609 nan 8.190 nan 0.000 0.476 3 E N 5.967 126.163 120.200 -0.007 0.000 2.343 3 E HA 0.554 4.904 4.350 0.000 0.000 0.269 3 E C -0.661 175.937 176.600 -0.005 0.000 1.047 3 E CA -0.796 55.602 56.400 -0.004 0.000 0.874 3 E CB 1.333 31.031 29.700 -0.004 0.000 1.033 3 E HN 0.569 nan 8.360 nan 0.000 0.409 4 I N 2.593 123.162 120.570 -0.000 0.000 2.396 4 I HA 0.213 4.383 4.170 0.000 0.000 0.292 4 I C -0.117 176.003 176.117 0.005 0.000 0.999 4 I CA -0.680 60.623 61.300 0.005 0.000 1.310 4 I CB 0.755 38.761 38.000 0.010 0.000 1.404 4 I HN 0.686 nan 8.210 nan 0.000 0.496 5 N N 3.469 122.175 118.700 0.010 0.000 2.831 5 N HA 0.286 5.026 4.740 0.000 0.000 0.276 5 N C -0.003 175.515 175.510 0.013 0.000 1.416 5 N CA -0.866 52.189 53.050 0.008 0.000 0.799 5 N CB 0.282 38.774 38.487 0.008 0.000 1.554 5 N HN 0.289 nan 8.380 nan 0.000 0.541 6 N N -0.468 118.234 118.700 0.004 0.000 2.149 6 N HA -0.148 4.592 4.740 0.000 0.000 0.188 6 N C 0.966 176.475 175.510 -0.001 0.000 1.019 6 N CA 1.269 54.312 53.050 -0.011 0.000 0.857 6 N CB -0.113 38.358 38.487 -0.026 0.000 0.997 6 N HN 0.557 nan 8.380 nan 0.000 0.426 7 Q N 0.874 120.706 119.800 0.052 0.000 2.079 7 Q HA -0.014 4.327 4.340 0.000 0.000 0.200 7 Q C 2.116 178.256 176.000 0.234 0.000 0.974 7 Q CA 0.995 56.895 55.803 0.162 0.000 0.840 7 Q CB -0.238 28.607 28.738 0.179 0.000 0.898 7 Q HN 0.430 nan 8.270 nan 0.000 0.430 8 R N 0.579 121.158 120.500 0.132 0.000 2.092 8 R HA -0.066 4.274 4.340 0.000 0.000 0.231 8 R C 2.366 178.760 176.300 0.157 0.000 1.119 8 R CA 1.041 57.218 56.100 0.129 0.000 0.970 8 R CB -0.157 30.168 30.300 0.042 0.000 0.864 8 R HN 0.130 nan 8.270 nan 0.000 0.440 9 K N 0.890 121.345 120.400 0.091 0.000 2.057 9 K HA -0.107 4.214 4.320 0.000 0.000 0.207 9 K C 2.066 178.706 176.600 0.066 0.000 1.049 9 K CA 1.410 57.736 56.287 0.065 0.000 0.931 9 K CB -0.092 32.419 32.500 0.019 0.000 0.714 9 K HN 0.157 nan 8.250 nan 0.000 0.440 10 A N 0.567 123.398 122.820 0.018 0.000 1.933 10 A HA -0.168 4.152 4.320 0.000 0.000 0.218 10 A C 1.959 179.653 177.584 0.182 0.000 1.175 10 A CA 1.219 53.190 52.037 -0.109 0.000 0.628 10 A CB -0.725 17.899 19.000 -0.628 0.000 0.814 10 A HN 0.484 nan 8.150 nan 0.000 0.444 11 F N 0.348 120.471 119.950 0.289 0.000 2.146 11 F HA -0.067 4.460 4.527 0.000 0.000 0.298 11 F C 1.950 177.821 175.800 0.119 0.000 1.096 11 F CA 1.461 59.642 58.000 0.302 0.000 1.275 11 F CB -0.127 38.985 39.000 0.187 0.000 1.008 11 F HN 0.124 nan 8.300 nan 0.000 0.480 12 L N -0.362 120.981 121.223 0.200 0.000 2.083 12 L HA -0.216 4.124 4.340 0.000 0.000 0.209 12 L C 2.001 178.945 176.870 0.123 0.000 1.083 12 L CA 1.288 56.176 54.840 0.079 0.000 0.752 12 L CB -0.772 41.327 42.059 0.067 0.000 0.899 12 L HN 0.072 nan 8.230 nan 0.000 0.433 13 D N -0.359 120.083 120.400 0.070 0.000 2.117 13 D HA -0.209 4.431 4.640 0.000 0.000 0.198 13 D C 2.141 178.427 176.300 -0.023 0.000 0.982 13 D CA 1.059 55.069 54.000 0.018 0.000 0.828 13 D CB -0.101 40.687 40.800 -0.019 0.000 0.967 13 D HN 0.234 nan 8.370 nan 0.000 0.464 14 M N 0.080 119.653 119.600 -0.045 0.000 2.117 14 M HA -0.177 4.303 4.480 0.000 0.000 0.262 14 M C 1.815 178.015 176.300 -0.167 0.000 1.065 14 M CA 1.091 56.329 55.300 -0.102 0.000 1.114 14 M CB -0.082 32.460 32.600 -0.097 0.000 1.361 14 M HN -0.008 nan 8.290 nan 0.000 0.408 15 L N 1.042 122.145 121.223 -0.200 0.000 2.017 15 L HA 0.011 4.351 4.340 0.000 0.000 0.208 15 L C 1.763 178.644 176.870 0.018 0.000 1.073 15 L CA 1.669 56.437 54.840 -0.120 0.000 0.745 15 L CB -1.392 40.617 42.059 -0.084 0.000 0.894 15 L HN 0.350 nan 8.230 nan 0.000 0.432 19 E N 1.422 121.652 120.200 0.049 0.000 2.478 19 E HA 0.156 4.506 4.350 0.000 0.000 0.198 19 E C 1.365 178.003 176.600 0.064 0.000 1.046 19 E CA 0.939 57.382 56.400 0.072 0.000 0.870 19 E CB -0.205 29.525 29.700 0.050 0.000 0.818 19 E HN 0.866 nan 8.360 nan 0.000 0.527 20 G N 1.401 110.230 108.800 0.049 0.000 2.148 20 G HA2 -0.348 3.613 3.960 0.000 0.000 0.254 20 G HA3 -0.348 3.613 3.960 0.000 0.000 0.254 20 G C 1.147 176.038 174.900 -0.016 0.000 0.981 20 G CA 1.105 46.224 45.100 0.031 0.000 0.670 20 G HN 0.428 nan 8.290 nan 0.000 0.528 21 T N -3.919 110.604 114.554 -0.051 0.000 3.009 21 T HA 0.283 4.633 4.350 0.000 0.000 0.258 21 T C 0.772 175.406 174.700 -0.111 0.000 1.063 21 T CA 1.369 63.414 62.100 -0.092 0.000 1.139 21 T CB 0.488 69.264 68.868 -0.153 0.000 0.890 21 T HN 0.234 nan 8.240 nan 0.000 0.471 22 D N 2.143 122.480 120.400 -0.106 0.000 2.443 22 D HA 0.261 4.901 4.640 0.000 0.000 0.281 22 D C -0.292 175.974 176.300 -0.057 0.000 1.210 22 D CA -0.610 53.337 54.000 -0.088 0.000 0.875 22 D CB -0.002 40.731 40.800 -0.111 0.000 1.125 22 D HN 0.392 nan 8.370 nan 0.000 0.503 23 N N 1.414 120.086 118.700 -0.046 0.000 2.305 23 N HA 0.199 4.939 4.740 0.000 0.000 0.248 23 N C 1.247 176.740 175.510 -0.028 0.000 1.290 23 N CA 0.075 53.104 53.050 -0.035 0.000 0.873 23 N CB 0.416 38.887 38.487 -0.026 0.000 1.261 23 N HN 0.314 nan 8.380 nan 0.000 0.504 24 G N 0.727 109.509 108.800 -0.031 0.000 2.196 24 G HA2 -0.402 3.559 3.960 0.000 0.000 0.268 24 G HA3 -0.402 3.559 3.960 0.000 0.000 0.268 24 G C 1.116 175.997 174.900 -0.031 0.000 0.975 24 G CA 0.898 45.981 45.100 -0.029 0.000 0.648 24 G HN 0.506 nan 8.290 nan 0.000 0.538 25 R N -0.807 119.674 120.500 -0.032 0.000 2.215 25 R HA 0.188 4.528 4.340 0.000 0.000 0.190 25 R C 1.235 177.514 176.300 -0.035 0.000 0.968 25 R CA 0.337 56.418 56.100 -0.031 0.000 1.122 25 R CB -0.116 30.167 30.300 -0.028 0.000 1.151 25 R HN 0.383 nan 8.270 nan 0.000 0.582 26 Q N 3.684 123.463 119.800 -0.036 0.000 2.300 26 Q HA -0.029 4.311 4.340 0.000 0.000 0.280 26 Q C -0.713 175.258 176.000 -0.050 0.000 1.033 26 Q CA 0.284 56.064 55.803 -0.039 0.000 0.903 26 Q CB 0.607 29.322 28.738 -0.037 0.000 1.195 26 Q HN 0.054 nan 8.270 nan 0.000 0.386 27 K N 1.883 122.255 120.400 -0.047 0.000 2.382 27 K HA 0.349 4.669 4.320 0.000 0.000 0.275 27 K C -0.506 176.050 176.600 -0.073 0.000 1.009 27 K CA -0.236 56.017 56.287 -0.056 0.000 0.970 27 K CB 0.834 33.305 32.500 -0.047 0.000 0.934 27 K HN 0.584 nan 8.250 nan 0.000 0.479 28 T N 1.105 115.605 114.554 -0.090 0.000 2.977 28 T HA 0.275 4.625 4.350 0.000 0.000 0.345 28 T C -0.455 174.171 174.700 -0.123 0.000 1.562 28 T CA -0.887 61.146 62.100 -0.112 0.000 1.090 28 T CB 1.408 70.200 68.868 -0.126 0.000 1.383 28 T HN 0.771 nan 8.240 nan 0.000 0.484 29 R N 1.972 122.404 120.500 -0.115 0.000 2.397 29 R HA 0.349 4.689 4.340 0.000 0.000 0.241 29 R C 0.755 176.988 176.300 -0.111 0.000 0.914 29 R CA 0.017 56.056 56.100 -0.102 0.000 1.071 29 R CB 0.269 30.532 30.300 -0.063 0.000 1.116 29 R HN 0.590 nan 8.270 nan 0.000 0.524 30 N N 0.309 118.941 118.700 -0.113 0.000 2.639 30 N HA -0.008 4.732 4.740 0.000 0.000 0.265 30 N C -0.897 174.652 175.510 0.065 0.000 1.689 30 N CA -0.135 52.899 53.050 -0.026 0.000 0.813 30 N CB 0.244 38.797 38.487 0.110 0.000 1.353 30 N HN 0.198 nan 8.380 nan 0.000 0.510 31 H N -0.250 118.820 119.070 -0.000 0.000 2.741 31 H HA -0.205 4.351 4.556 0.000 0.000 0.305 31 H C 1.296 176.473 175.328 -0.252 0.000 1.169 31 H CA 1.590 57.586 56.048 -0.086 0.000 1.144 31 H CB -1.450 28.290 29.762 -0.036 0.000 1.397 31 H HN 0.825 nan 8.280 nan 0.000 0.409 32 G N -1.129 107.582 108.800 -0.149 0.000 2.225 32 G HA2 -0.427 3.533 3.960 0.000 0.000 0.254 32 G HA3 -0.427 3.533 3.960 0.000 0.000 0.254 32 G C 0.730 175.490 174.900 -0.234 0.000 0.988 32 G CA 0.511 45.480 45.100 -0.218 0.000 0.625 32 G HN 0.505 nan 8.290 nan 0.000 0.527 33 Y N 1.863 122.096 120.300 -0.111 0.000 2.569 33 Y HA 0.097 4.647 4.550 0.000 0.000 0.293 33 Y C 2.194 178.027 175.900 -0.111 0.000 1.144 33 Y CA 1.565 59.612 58.100 -0.088 0.000 1.321 33 Y CB 0.161 38.604 38.460 -0.029 0.000 0.982 33 Y HN 0.520 nan 8.280 nan 0.000 0.558 34 D N -1.918 118.372 120.400 -0.184 0.000 2.462 34 D HA 0.099 4.739 4.640 0.000 0.000 0.221 34 D C -0.262 175.719 176.300 -0.532 0.000 1.173 34 D CA 0.164 53.642 54.000 -0.870 0.000 0.831 34 D CB -0.579 39.830 40.800 -0.652 0.000 1.001 34 D HN -0.046 nan 8.370 nan 0.000 0.499 35 V N 1.532 121.371 119.914 -0.125 0.000 2.432 35 V HA 0.295 4.416 4.120 0.000 0.000 0.275 35 V C 0.622 176.813 176.094 0.162 0.000 1.043 35 V CA -0.604 61.698 62.300 0.003 0.000 0.925 35 V CB 1.373 33.177 31.823 -0.032 0.000 0.985 35 V HN 0.078 nan 8.190 nan 0.000 0.466 36 I N 4.133 124.796 120.570 0.155 0.000 2.498 36 I HA 0.331 4.501 4.170 0.000 0.000 0.301 36 I C 0.268 176.431 176.117 0.076 0.000 0.984 36 I CA -0.793 60.589 61.300 0.138 0.000 1.204 36 I CB 1.889 39.963 38.000 0.123 0.000 1.362 36 I HN 0.394 nan 8.210 nan 0.000 0.471 37 V N 6.392 126.347 119.914 0.067 0.000 2.681 37 V HA 0.148 4.268 4.120 0.000 0.000 0.306 37 V C 1.125 177.243 176.094 0.040 0.000 1.077 37 V CA 1.922 64.253 62.300 0.051 0.000 1.224 37 V CB 0.133 31.989 31.823 0.054 0.000 0.879 37 V HN 1.117 nan 8.190 nan 0.000 0.494 38 G N 3.753 112.571 108.800 0.031 0.000 2.279 38 G HA2 0.026 3.986 3.960 0.000 0.000 0.223 38 G HA3 0.026 3.986 3.960 0.000 0.000 0.223 38 G C 1.482 176.392 174.900 0.016 0.000 1.015 38 G CA 0.636 45.750 45.100 0.023 0.000 0.621 38 G HN 2.438 nan 8.290 nan 0.000 0.506 39 G N -0.851 107.960 108.800 0.018 0.000 2.211 39 G HA2 -0.098 3.862 3.960 0.000 0.000 0.201 39 G HA3 -0.098 3.862 3.960 0.000 0.000 0.201 39 G C 0.011 174.914 174.900 0.005 0.000 0.997 39 G CA 0.800 45.904 45.100 0.006 0.000 0.652 39 G HN 0.852 nan 8.290 nan 0.000 0.500 40 E N 0.216 120.428 120.200 0.019 0.000 2.345 40 E HA 0.663 5.013 4.350 0.000 0.000 0.259 40 E C 0.570 177.187 176.600 0.028 0.000 1.117 40 E CA -0.211 56.201 56.400 0.020 0.000 0.913 40 E CB 1.156 30.872 29.700 0.027 0.000 1.057 40 E HN 0.431 nan 8.360 nan 0.000 0.432 41 L N 1.615 122.843 121.223 0.007 0.000 2.330 41 L HA 0.523 4.863 4.340 0.000 0.000 0.271 41 L C -0.075 176.806 176.870 0.019 0.000 1.013 41 L CA -1.048 53.767 54.840 -0.041 0.000 0.816 41 L CB 0.700 42.698 42.059 -0.103 0.000 1.287 41 L HN 0.427 nan 8.230 nan 0.000 0.435 42 F N -1.564 118.327 119.950 -0.099 0.000 2.598 42 F HA 0.720 5.247 4.527 0.000 0.000 0.327 42 F C 0.610 176.284 175.800 -0.211 0.000 1.057 42 F CA -0.535 57.380 58.000 -0.140 0.000 0.957 42 F CB 1.389 40.294 39.000 -0.157 0.000 1.278 42 F HN 0.463 nan 8.300 nan 0.000 0.484 43 T N -3.754 110.803 114.554 0.005 0.000 2.969 43 T HA 0.171 4.522 4.350 0.000 0.000 0.258 43 T C -0.364 174.301 174.700 -0.058 0.000 0.962 43 T CA 0.152 62.185 62.100 -0.112 0.000 0.903 43 T CB -0.280 68.580 68.868 -0.013 0.000 1.177 43 T HN 0.588 nan 8.240 nan 0.000 0.511 44 D N 0.722 121.160 120.400 0.063 0.000 2.313 44 D HA 0.259 4.899 4.640 0.000 0.000 0.239 44 D C -0.439 175.934 176.300 0.123 0.000 1.142 44 D CA -0.791 53.267 54.000 0.097 0.000 0.847 44 D CB 0.589 41.432 40.800 0.072 0.000 1.082 44 D HN 0.258 nan 8.370 nan 0.000 0.480 45 Y N 1.416 121.878 120.300 0.271 0.000 2.468 45 Y HA 0.047 4.597 4.550 0.000 0.000 0.268 45 Y C 2.279 178.319 175.900 0.234 0.000 1.177 45 Y CA 0.042 58.334 58.100 0.320 0.000 1.265 45 Y CB 0.150 38.741 38.460 0.217 0.000 1.103 45 Y HN 0.414 nan 8.280 nan 0.000 0.522 46 S N -1.586 114.273 115.700 0.264 0.000 2.481 46 S HA -0.020 4.450 4.470 0.000 0.000 0.231 46 S C 0.310 175.004 174.600 0.157 0.000 0.996 46 S CA 0.768 59.079 58.200 0.184 0.000 0.942 46 S CB 0.170 63.440 63.200 0.117 0.000 0.768 46 S HN 0.358 nan 8.310 nan 0.000 0.520 47 D N -0.936 119.534 120.400 0.117 0.000 2.653 47 D HA 0.201 4.841 4.640 0.000 0.000 0.258 47 D C -1.468 174.674 176.300 -0.265 0.000 1.252 47 D CA -0.658 53.340 54.000 -0.002 0.000 0.777 47 D CB 0.716 41.492 40.800 -0.040 0.000 1.339 47 D HN 0.100 nan 8.370 nan 0.000 0.422 48 H N 1.983 120.622 119.070 -0.717 0.000 2.928 48 H HA 0.110 4.666 4.556 0.000 0.000 0.338 48 H C -1.468 173.453 175.328 -0.680 0.000 1.047 48 H CA -0.577 54.758 56.048 -1.189 0.000 1.435 48 H CB 1.439 30.640 29.762 -0.935 0.000 1.428 48 H HN 0.206 nan 8.280 nan 0.000 0.590 49 P HA -0.142 nan 4.420 nan 0.000 0.220 49 P C -0.218 176.994 177.300 -0.148 0.000 1.148 49 P CA 0.925 63.742 63.100 -0.472 0.000 0.803 49 P CB 0.278 31.611 31.700 -0.611 0.000 0.782 50 R N -0.787 119.780 120.500 0.111 0.000 3.336 50 R HA -0.125 4.215 4.340 0.000 0.000 0.260 50 R C -0.280 176.030 176.300 0.017 0.000 1.032 50 R CA 0.660 56.813 56.100 0.089 0.000 0.693 50 R CB -2.157 28.127 30.300 -0.027 0.000 1.134 50 R HN 0.408 nan 8.270 nan 0.000 0.433 51 K N 0.362 120.779 120.400 0.028 0.000 2.340 51 K HA 0.689 5.009 4.320 0.000 0.000 0.244 51 K C -0.321 176.297 176.600 0.031 0.000 0.973 51 K CA -0.846 55.448 56.287 0.012 0.000 0.828 51 K CB 1.723 34.220 32.500 -0.006 0.000 1.226 51 K HN -0.042 nan 8.250 nan 0.000 0.437 52 L N 0.851 122.087 121.223 0.022 0.000 2.309 52 L HA 0.460 4.800 4.340 0.000 0.000 0.261 52 L C 0.480 177.363 176.870 0.022 0.000 1.021 52 L CA -0.808 54.048 54.840 0.027 0.000 0.823 52 L CB 2.053 44.124 42.059 0.020 0.000 1.366 52 L HN 0.527 nan 8.230 nan 0.000 0.423 53 V N -3.570 116.359 119.914 0.025 0.000 3.477 53 V HA 0.342 4.462 4.120 0.000 0.000 0.297 53 V C 0.134 176.240 176.094 0.019 0.000 1.433 53 V CA 0.012 62.325 62.300 0.021 0.000 1.052 53 V CB 0.598 32.434 31.823 0.022 0.000 0.895 53 V HN 0.770 nan 8.190 nan 0.000 0.438 54 T N -0.006 114.560 114.554 0.021 0.000 2.932 54 T HA 0.578 4.928 4.350 0.000 0.000 0.318 54 T C -0.290 174.421 174.700 0.019 0.000 1.265 54 T CA -0.376 61.736 62.100 0.020 0.000 1.036 54 T CB 1.970 70.852 68.868 0.023 0.000 1.209 54 T HN 0.089 nan 8.240 nan 0.000 0.484 55 L N 2.759 123.992 121.223 0.016 0.000 2.640 55 L HA 0.337 4.677 4.340 0.000 0.000 0.230 55 L C 1.265 178.145 176.870 0.016 0.000 1.123 55 L CA -0.216 54.633 54.840 0.014 0.000 0.900 55 L CB 0.028 42.093 42.059 0.010 0.000 1.146 55 L HN 0.583 nan 8.230 nan 0.000 0.484 56 N N 1.988 120.700 118.700 0.019 0.000 2.434 56 N HA -0.007 4.733 4.740 0.000 0.000 0.268 56 N C -1.727 173.797 175.510 0.024 0.000 1.256 56 N CA -1.030 52.032 53.050 0.020 0.000 0.914 56 N CB 1.568 40.069 38.487 0.023 0.000 1.088 56 N HN -0.082 nan 8.380 nan 0.000 0.478 57 P HA -0.180 nan 4.420 nan 0.000 0.217 57 P C 0.679 177.997 177.300 0.030 0.000 1.151 57 P CA 1.831 64.945 63.100 0.022 0.000 0.849 57 P CB 0.312 32.022 31.700 0.016 0.000 0.787 58 K N -1.100 119.319 120.400 0.031 0.000 2.186 58 K HA 0.074 4.395 4.320 0.000 0.000 0.202 58 K C 1.799 178.434 176.600 0.059 0.000 1.052 58 K CA 0.891 57.202 56.287 0.040 0.000 0.965 58 K CB -0.300 32.220 32.500 0.032 0.000 0.746 58 K HN 0.194 nan 8.250 nan 0.000 0.457 59 L N 0.940 122.195 121.223 0.053 0.000 2.567 59 L HA 0.078 4.418 4.340 0.000 0.000 0.225 59 L C 0.271 177.176 176.870 0.058 0.000 1.119 59 L CA -0.058 54.819 54.840 0.061 0.000 0.871 59 L CB -0.047 42.041 42.059 0.049 0.000 1.036 59 L HN -0.033 nan 8.230 nan 0.000 0.459 60 K N 1.196 121.626 120.400 0.050 0.000 2.491 60 K HA 0.051 4.371 4.320 0.000 0.000 0.279 60 K C 0.181 176.811 176.600 0.051 0.000 1.026 60 K CA 0.324 56.637 56.287 0.044 0.000 1.070 60 K CB 0.416 32.938 32.500 0.036 0.000 0.887 60 K HN -0.006 nan 8.250 nan 0.000 0.481 61 S N 1.151 116.878 115.700 0.046 0.000 2.536 61 S HA 0.296 4.766 4.470 0.000 0.000 0.271 61 S C -0.018 174.616 174.600 0.057 0.000 1.134 61 S CA -0.739 57.492 58.200 0.051 0.000 0.897 61 S CB 1.486 64.715 63.200 0.048 0.000 1.094 61 S HN 0.646 nan 8.310 nan 0.000 0.473 62 T N 0.656 115.253 114.554 0.071 0.000 3.182 62 T HA 0.401 4.751 4.350 0.000 0.000 0.277 62 T C 0.930 175.750 174.700 0.200 0.000 1.013 62 T CA 0.124 62.290 62.100 0.110 0.000 0.900 62 T CB -0.184 68.718 68.868 0.057 0.000 1.098 62 T HN 0.874 nan 8.240 nan 0.000 0.543 63 G N 1.016 109.905 108.800 0.149 0.000 2.321 63 G HA2 0.477 4.437 3.960 0.000 0.000 0.237 63 G HA3 0.477 4.437 3.960 0.000 0.000 0.237 63 G C -0.140 174.849 174.900 0.148 0.000 1.282 63 G CA 0.050 45.255 45.100 0.175 0.000 0.886 63 G HN 0.900 nan 8.290 nan 0.000 0.528 64 A N 1.186 124.105 122.820 0.165 0.000 2.606 64 A HA 1.050 5.370 4.320 0.000 0.000 0.293 64 A C 0.351 178.125 177.584 0.318 0.000 1.082 64 A CA 0.453 52.547 52.037 0.097 0.000 0.685 64 A CB 1.255 20.022 19.000 -0.390 0.000 1.284 64 A HN 2.734 nan 8.150 nan 0.000 0.408 65 G N -0.026 109.019 108.800 0.408 0.000 2.757 65 G HA2 -0.072 3.888 3.960 0.000 0.000 0.638 65 G HA3 -0.072 3.888 3.960 0.000 0.000 0.638 65 G C 0.543 175.424 174.900 -0.033 0.000 1.344 65 G CA 0.412 45.675 45.100 0.271 0.000 0.855 65 G HN 1.208 nan 8.290 nan 0.000 0.537 66 R N -1.009 119.295 120.500 -0.326 0.000 2.159 66 R HA -0.055 4.285 4.340 0.000 0.000 0.237 66 R C 1.359 177.175 176.300 -0.807 0.000 1.131 66 R CA 2.230 57.859 56.100 -0.784 0.000 0.982 66 R CB -0.234 29.171 30.300 -1.492 0.000 0.868 66 R HN 0.603 nan 8.270 nan 0.000 0.453 67 Y N 0.148 120.458 120.300 0.017 0.000 2.636 67 Y HA 0.261 4.811 4.550 0.000 0.000 0.260 67 Y C -0.151 175.794 175.900 0.074 0.000 1.177 67 Y CA -0.788 57.331 58.100 0.032 0.000 1.209 67 Y CB 0.364 38.848 38.460 0.040 0.000 1.166 67 Y HN -0.069 nan 8.280 nan 0.000 0.531 68 Q N 0.522 120.403 119.800 0.134 0.000 2.443 68 Q HA -0.216 4.124 4.340 0.000 0.000 0.337 68 Q C -0.540 175.587 176.000 0.212 0.000 1.401 68 Q CA 0.368 56.264 55.803 0.155 0.000 0.943 68 Q CB -1.394 27.400 28.738 0.094 0.000 1.177 68 Q HN 0.533 nan 8.270 nan 0.000 0.394 69 L N 0.351 121.760 121.223 0.310 0.000 2.360 69 L HA 0.237 4.577 4.340 0.000 0.000 0.276 69 L C 0.206 177.288 176.870 0.354 0.000 1.121 69 L CA 0.093 55.136 54.840 0.338 0.000 0.845 69 L CB 0.552 42.883 42.059 0.455 0.000 1.143 69 L HN 0.333 nan 8.230 nan 0.000 0.452 70 L N 4.494 125.846 121.223 0.216 0.000 2.456 70 L HA 0.123 4.463 4.340 0.000 0.000 0.272 70 L C 1.681 178.512 176.870 -0.066 0.000 1.189 70 L CA 0.256 55.164 54.840 0.113 0.000 0.846 70 L CB 0.989 43.094 42.059 0.077 0.000 1.111 70 L HN 0.967 nan 8.230 nan 0.000 0.475 71 S N 2.117 117.600 115.700 -0.361 0.000 2.370 71 S HA -0.187 4.283 4.470 0.000 0.000 0.226 71 S C 1.180 175.602 174.600 -0.296 0.000 1.033 71 S CA 0.540 58.312 58.200 -0.712 0.000 1.011 71 S CB -0.186 62.597 63.200 -0.694 0.000 0.852 71 S HN 0.703 nan 8.310 nan 0.000 0.457 76 A N 0.731 123.513 122.820 -0.063 0.000 1.858 76 A HA -0.172 4.148 4.320 0.000 0.000 0.216 76 A C 1.924 179.398 177.584 -0.183 0.000 1.190 76 A CA 1.537 53.470 52.037 -0.173 0.000 0.617 76 A CB -1.074 17.738 19.000 -0.312 0.000 0.827 76 A HN 0.264 nan 8.150 nan 0.000 0.443 77 Y N -0.339 119.990 120.300 0.048 0.000 2.293 77 Y HA -0.124 4.426 4.550 0.000 0.000 0.291 77 Y C 2.520 178.462 175.900 0.069 0.000 1.137 77 Y CA 1.444 59.581 58.100 0.063 0.000 1.202 77 Y CB -0.381 38.131 38.460 0.087 0.000 0.990 77 Y HN 0.346 nan 8.280 nan 0.000 0.537 78 R N 1.067 121.692 120.500 0.208 0.000 2.083 78 R HA -0.241 4.099 4.340 0.000 0.000 0.237 78 R C 2.317 178.678 176.300 0.102 0.000 1.137 78 R CA 2.145 58.339 56.100 0.157 0.000 0.951 78 R CB -0.262 30.112 30.300 0.124 0.000 0.851 78 R HN 0.289 nan 8.270 nan 0.000 0.434 79 K N 0.341 120.778 120.400 0.061 0.000 2.002 79 K HA -0.234 4.086 4.320 0.000 0.000 0.209 79 K C 2.280 178.903 176.600 0.038 0.000 1.048 79 K CA 1.876 58.184 56.287 0.033 0.000 0.930 79 K CB -0.174 32.327 32.500 0.003 0.000 0.714 79 K HN 0.278 nan 8.250 nan 0.000 0.438 80 Q N 0.344 120.164 119.800 0.034 0.000 2.096 80 Q HA -0.150 4.190 4.340 0.000 0.000 0.204 80 Q C 1.745 177.794 176.000 0.081 0.000 0.982 80 Q CA 1.570 57.399 55.803 0.043 0.000 0.850 80 Q CB 0.052 28.804 28.738 0.023 0.000 0.901 80 Q HN 0.414 nan 8.270 nan 0.000 0.422 81 L N -0.972 120.322 121.223 0.117 0.000 2.607 81 L HA 0.260 4.600 4.340 0.000 0.000 0.228 81 L C 1.000 177.919 176.870 0.080 0.000 1.123 81 L CA 0.275 55.179 54.840 0.107 0.000 0.890 81 L CB 0.297 42.436 42.059 0.134 0.000 1.103 81 L HN 0.440 nan 8.230 nan 0.000 0.468 82 G N 1.535 110.379 108.800 0.074 0.000 2.272 82 G HA2 -0.271 3.689 3.960 0.000 0.000 0.280 82 G HA3 -0.271 3.689 3.960 0.000 0.000 0.280 82 G C 0.013 174.953 174.900 0.067 0.000 1.067 82 G CA -0.118 45.017 45.100 0.060 0.000 0.902 82 G HN 0.234 nan 8.290 nan 0.000 0.500 83 L N -1.100 120.175 121.223 0.087 0.000 2.349 83 L HA 0.414 4.755 4.340 0.000 0.000 0.275 83 L C 1.478 178.404 176.870 0.093 0.000 1.115 83 L CA -0.412 54.486 54.840 0.096 0.000 0.820 83 L CB 1.149 43.288 42.059 0.133 0.000 1.135 83 L HN 0.135 nan 8.230 nan 0.000 0.445 84 K N 0.886 121.337 120.400 0.084 0.000 2.367 84 K HA 0.087 4.407 4.320 0.000 0.000 0.194 84 K C -0.699 175.962 176.600 0.102 0.000 1.027 84 K CA 0.082 56.416 56.287 0.079 0.000 1.075 84 K CB 0.252 32.787 32.500 0.059 0.000 0.845 84 K HN 0.756 nan 8.250 nan 0.000 0.529 85 D N -2.206 118.276 120.400 0.136 0.000 2.692 85 D HA 0.044 4.685 4.640 0.000 0.000 0.303 85 D C -0.970 175.506 176.300 0.293 0.000 1.278 85 D CA -0.799 53.315 54.000 0.190 0.000 0.852 85 D CB 0.041 40.937 40.800 0.160 0.000 1.375 85 D HN -0.167 nan 8.370 nan 0.000 0.453 86 F N 1.119 121.163 119.950 0.157 0.000 2.923 86 F HA 0.372 4.899 4.527 0.000 0.000 0.314 86 F C 0.281 176.255 175.800 0.291 0.000 1.196 86 F CA -0.721 57.400 58.000 0.201 0.000 1.320 86 F CB -0.257 38.842 39.000 0.165 0.000 0.953 86 F HN 0.450 nan 8.300 nan 0.000 0.505 87 S N -0.133 115.644 115.700 0.128 0.000 2.608 87 S HA 0.269 4.740 4.470 0.000 0.000 0.261 87 S C -1.614 172.831 174.600 -0.259 0.000 1.314 87 S CA -0.895 57.258 58.200 -0.080 0.000 0.992 87 S CB 1.001 64.126 63.200 -0.124 0.000 0.935 87 S HN 0.084 nan 8.310 nan 0.000 0.564 88 P HA -0.137 nan 4.420 nan 0.000 0.216 88 P C 1.449 178.501 177.300 -0.414 0.000 1.153 88 P CA 1.389 63.971 63.100 -0.864 0.000 0.858 88 P CB 0.048 30.895 31.700 -1.422 0.000 0.789 89 K N -0.523 119.712 120.400 -0.275 0.000 2.057 89 K HA -0.111 4.210 4.320 0.000 0.000 0.207 89 K C 2.082 178.656 176.600 -0.043 0.000 1.049 89 K CA 1.741 57.957 56.287 -0.119 0.000 0.931 89 K CB -0.374 32.070 32.500 -0.094 0.000 0.714 89 K HN 0.003 nan 8.250 nan 0.000 0.440 90 S N 1.095 116.770 115.700 -0.042 0.000 2.368 90 S HA -0.162 4.308 4.470 0.000 0.000 0.225 90 S C 1.850 176.474 174.600 0.039 0.000 1.030 90 S CA 1.237 59.451 58.200 0.024 0.000 0.999 90 S CB -0.184 63.058 63.200 0.070 0.000 0.844 90 S HN 0.396 nan 8.310 nan 0.000 0.459 91 Q N 0.654 120.442 119.800 -0.021 0.000 2.084 91 Q HA -0.158 4.182 4.340 0.000 0.000 0.202 91 Q C 1.600 177.763 176.000 0.272 0.000 0.978 91 Q CA 1.366 57.217 55.803 0.079 0.000 0.844 91 Q CB -0.265 28.489 28.738 0.027 0.000 0.898 91 Q HN 0.426 nan 8.270 nan 0.000 0.426 92 D N 0.454 121.015 120.400 0.269 0.000 2.117 92 D HA -0.119 4.521 4.640 0.000 0.000 0.197 92 D C 1.798 178.122 176.300 0.041 0.000 0.987 92 D CA 1.324 55.446 54.000 0.204 0.000 0.829 92 D CB -0.270 40.630 40.800 0.167 0.000 0.961 92 D HN 0.252 nan 8.370 nan 0.000 0.460 93 A N 0.569 123.412 122.820 0.039 0.000 1.883 93 A HA -0.181 4.140 4.320 0.000 0.000 0.217 93 A C 2.535 180.097 177.584 -0.036 0.000 1.186 93 A CA 1.633 53.674 52.037 0.007 0.000 0.624 93 A CB -0.889 18.127 19.000 0.027 0.000 0.822 93 A HN 0.155 nan 8.150 nan 0.000 0.444 94 V N -0.179 119.719 119.914 -0.026 0.000 2.343 94 V HA -0.252 3.868 4.120 0.000 0.000 0.247 94 V C 3.062 179.014 176.094 -0.236 0.000 1.051 94 V CA 1.999 64.207 62.300 -0.153 0.000 1.036 94 V CB -1.334 30.469 31.823 -0.032 0.000 0.654 94 V HN 0.641 nan 8.190 nan 0.000 0.451 95 A N -0.193 122.542 122.820 -0.141 0.000 1.883 95 A HA -0.176 4.144 4.320 0.000 0.000 0.217 95 A C 2.225 179.693 177.584 -0.192 0.000 1.186 95 A CA 1.914 53.819 52.037 -0.220 0.000 0.624 95 A CB -0.594 18.095 19.000 -0.518 0.000 0.822 95 A HN 0.499 nan 8.150 nan 0.000 0.444 96 L N -1.102 120.027 121.223 -0.156 0.000 2.083 96 L HA -0.231 4.109 4.340 0.000 0.000 0.209 96 L C 2.858 179.665 176.870 -0.105 0.000 1.083 96 L CA 1.660 56.434 54.840 -0.110 0.000 0.752 96 L CB -0.434 41.582 42.059 -0.072 0.000 0.899 96 L HN 0.486 nan 8.230 nan 0.000 0.433 97 Q N 0.309 120.032 119.800 -0.128 0.000 2.084 97 Q HA -0.236 4.104 4.340 0.000 0.000 0.202 97 Q C 2.161 178.091 176.000 -0.116 0.000 0.978 97 Q CA 1.754 57.490 55.803 -0.111 0.000 0.844 97 Q CB -0.093 28.558 28.738 -0.144 0.000 0.898 97 Q HN 0.473 nan 8.270 nan 0.000 0.426 98 Q N -0.560 119.116 119.800 -0.207 0.000 2.119 98 Q HA -0.077 4.264 4.340 0.000 0.000 0.201 98 Q C 2.113 178.087 176.000 -0.044 0.000 0.972 98 Q CA 1.393 57.130 55.803 -0.109 0.000 0.847 98 Q CB -0.065 28.596 28.738 -0.128 0.000 0.903 98 Q HN 0.450 nan 8.270 nan 0.000 0.433 99 I N 0.876 121.403 120.570 -0.071 0.000 2.315 99 I HA -0.266 3.904 4.170 0.000 0.000 0.248 99 I C 2.519 178.588 176.117 -0.080 0.000 1.117 99 I CA 1.018 62.270 61.300 -0.079 0.000 1.404 99 I CB -0.232 37.693 38.000 -0.124 0.000 1.071 99 I HN 0.159 nan 8.210 nan 0.000 0.419 100 K N 1.447 121.808 120.400 -0.065 0.000 2.026 100 K HA -0.225 4.095 4.320 0.000 0.000 0.208 100 K C 1.901 178.489 176.600 -0.020 0.000 1.048 100 K CA 1.722 57.981 56.287 -0.046 0.000 0.929 100 K CB -0.044 32.439 32.500 -0.029 0.000 0.713 100 K HN 0.307 nan 8.250 nan 0.000 0.439 101 E N -0.128 120.075 120.200 0.006 0.000 2.153 101 E HA -0.164 4.186 4.350 0.000 0.000 0.194 101 E C 1.687 178.299 176.600 0.019 0.000 0.988 101 E CA 0.896 57.315 56.400 0.031 0.000 0.811 101 E CB 0.102 29.849 29.700 0.078 0.000 0.746 101 E HN 0.101 nan 8.360 nan 0.000 0.466 102 R N -0.558 119.946 120.500 0.006 0.000 2.320 102 R HA 0.100 4.440 4.340 0.000 0.000 0.211 102 R C 0.740 177.028 176.300 -0.020 0.000 0.931 102 R CA 0.608 56.709 56.100 0.002 0.000 1.071 102 R CB 0.082 30.386 30.300 0.007 0.000 1.025 102 R HN 0.244 nan 8.270 nan 0.000 0.495 103 G N -0.571 108.211 108.800 -0.030 0.000 2.198 103 G HA2 -0.322 3.638 3.960 0.000 0.000 0.260 103 G HA3 -0.322 3.638 3.960 0.000 0.000 0.260 103 G C 0.753 175.611 174.900 -0.070 0.000 1.025 103 G CA 0.422 45.497 45.100 -0.041 0.000 0.769 103 G HN 0.449 nan 8.290 nan 0.000 0.507 104 A N -0.824 121.934 122.820 -0.103 0.000 2.195 104 A HA 0.575 4.895 4.320 0.000 0.000 0.210 104 A C 2.321 179.778 177.584 -0.213 0.000 1.165 104 A CA 1.144 53.081 52.037 -0.167 0.000 0.806 104 A CB -0.085 18.782 19.000 -0.220 0.000 0.847 104 A HN 0.579 nan 8.150 nan 0.000 0.482 105 L N -0.123 120.999 121.223 -0.168 0.000 1.990 105 L HA -0.164 4.176 4.340 0.000 0.000 0.213 105 L C -0.479 176.317 176.870 -0.122 0.000 1.072 105 L CA 1.845 56.592 54.840 -0.154 0.000 0.755 105 L CB -1.510 40.488 42.059 -0.101 0.000 0.889 105 L HN 0.224 nan 8.230 nan 0.000 0.432 106 P HA -0.165 nan 4.420 nan 0.000 0.217 106 P C 1.795 179.049 177.300 -0.078 0.000 1.150 106 P CA 1.491 64.551 63.100 -0.067 0.000 0.832 106 P CB 0.020 31.689 31.700 -0.052 0.000 0.787 107 M N -1.840 117.697 119.600 -0.105 0.000 2.117 107 M HA -0.123 4.358 4.480 0.000 0.000 0.262 107 M C 2.065 178.280 176.300 -0.141 0.000 1.065 107 M CA 1.770 57.002 55.300 -0.114 0.000 1.114 107 M CB -0.810 31.712 32.600 -0.130 0.000 1.361 107 M HN -0.101 nan 8.290 nan 0.000 0.408 108 I N 0.265 120.711 120.570 -0.207 0.000 2.163 108 I HA -0.290 3.880 4.170 0.000 0.000 0.240 108 I C 1.919 178.007 176.117 -0.050 0.000 1.081 108 I CA 1.185 62.360 61.300 -0.209 0.000 1.353 108 I CB -0.578 37.212 38.000 -0.351 0.000 1.054 108 I HN 0.238 nan 8.210 nan 0.000 0.407 109 D N 0.875 121.248 120.400 -0.046 0.000 2.158 109 D HA -0.214 4.426 4.640 0.000 0.000 0.197 109 D C 2.133 178.441 176.300 0.014 0.000 0.995 109 D CA 1.334 55.334 54.000 -0.001 0.000 0.846 109 D CB -0.295 40.495 40.800 -0.017 0.000 0.941 109 D HN 0.481 nan 8.370 nan 0.000 0.456 110 R N -0.366 120.129 120.500 -0.008 0.000 2.297 110 R HA 0.177 4.517 4.340 0.000 0.000 0.197 110 R C 1.225 177.534 176.300 0.014 0.000 0.943 110 R CA 0.969 57.070 56.100 0.002 0.000 1.038 110 R CB 0.128 30.420 30.300 -0.012 0.000 0.957 110 R HN 0.087 nan 8.270 nan 0.000 0.484 111 G N 0.889 109.698 108.800 0.014 0.000 2.141 111 G HA2 -0.184 3.777 3.960 0.000 0.000 0.231 111 G HA3 -0.184 3.777 3.960 0.000 0.000 0.231 111 G C -0.687 174.190 174.900 -0.039 0.000 0.984 111 G CA 0.086 45.201 45.100 0.024 0.000 0.660 111 G HN 0.411 nan 8.290 nan 0.000 0.525 112 D N 1.317 121.678 120.400 -0.065 0.000 2.619 112 D HA 0.311 4.951 4.640 0.000 0.000 0.224 112 D C 1.958 178.190 176.300 -0.113 0.000 1.133 112 D CA -0.558 53.400 54.000 -0.071 0.000 1.017 112 D CB 0.165 40.932 40.800 -0.056 0.000 1.077 112 D HN 0.169 nan 8.370 nan 0.000 0.503 113 I N 0.240 120.713 120.570 -0.161 0.000 2.315 113 I HA -0.186 3.985 4.170 0.000 0.000 0.248 113 I C 2.387 178.456 176.117 -0.079 0.000 1.117 113 I CA 0.869 62.047 61.300 -0.205 0.000 1.404 113 I CB -0.590 37.142 38.000 -0.446 0.000 1.071 113 I HN 0.228 nan 8.210 nan 0.000 0.419 114 R N 0.722 121.186 120.500 -0.061 0.000 2.105 114 R HA -0.193 4.148 4.340 0.000 0.000 0.239 114 R C 2.291 178.582 176.300 -0.014 0.000 1.135 114 R CA 1.467 57.551 56.100 -0.026 0.000 0.967 114 R CB 0.017 30.305 30.300 -0.020 0.000 0.861 114 R HN 0.476 nan 8.270 nan 0.000 0.442 115 Q N -0.819 118.963 119.800 -0.029 0.000 2.083 115 Q HA -0.056 4.284 4.340 0.000 0.000 0.198 115 Q C 2.153 178.136 176.000 -0.027 0.000 0.969 115 Q CA 1.282 57.069 55.803 -0.027 0.000 0.838 115 Q CB -0.027 28.688 28.738 -0.039 0.000 0.900 115 Q HN 0.392 nan 8.270 nan 0.000 0.436 116 A N 1.131 123.919 122.820 -0.053 0.000 1.908 116 A HA -0.188 4.132 4.320 0.000 0.000 0.218 116 A C 2.044 179.672 177.584 0.073 0.000 1.181 116 A CA 1.170 53.155 52.037 -0.087 0.000 0.627 116 A CB -0.680 18.160 19.000 -0.267 0.000 0.818 116 A HN 0.296 nan 8.150 nan 0.000 0.445 117 I N -0.339 120.320 120.570 0.149 0.000 2.163 117 I HA -0.272 3.898 4.170 0.000 0.000 0.243 117 I C 2.330 178.502 176.117 0.092 0.000 1.085 117 I CA 1.979 63.377 61.300 0.164 0.000 1.347 117 I CB -0.404 37.642 38.000 0.077 0.000 1.044 117 I HN 0.443 nan 8.210 nan 0.000 0.408 118 D N 0.674 121.103 120.400 0.049 0.000 2.097 118 D HA -0.201 4.439 4.640 0.000 0.000 0.195 118 D C 2.349 178.671 176.300 0.036 0.000 0.989 118 D CA 1.293 55.313 54.000 0.033 0.000 0.827 118 D CB 0.071 40.880 40.800 0.015 0.000 0.966 118 D HN -0.035 nan 8.370 nan 0.000 0.456 119 R N -0.291 120.224 120.500 0.026 0.000 2.120 119 R HA -0.026 4.314 4.340 0.000 0.000 0.234 119 R C 2.126 178.451 176.300 0.042 0.000 1.123 119 R CA 0.743 56.855 56.100 0.019 0.000 0.975 119 R CB -1.034 29.260 30.300 -0.011 0.000 0.866 119 R HN 0.363 nan 8.270 nan 0.000 0.446 120 C N 0.604 119.948 119.300 0.073 0.000 2.626 120 C HA 0.063 4.523 4.460 0.000 0.000 0.266 120 C C 2.474 177.524 174.990 0.101 0.000 1.317 120 C CA 0.431 59.510 59.018 0.103 0.000 1.716 120 C CB -0.975 26.879 27.740 0.191 0.000 1.819 120 C HN 0.517 nan 8.230 nan 0.000 0.578 121 S N 1.497 117.249 115.700 0.087 0.000 2.469 121 S HA -0.190 4.281 4.470 0.000 0.000 0.238 121 S C 1.601 176.270 174.600 0.115 0.000 0.998 121 S CA 1.411 59.664 58.200 0.088 0.000 0.957 121 S CB -0.769 62.473 63.200 0.071 0.000 0.764 121 S HN 0.812 nan 8.310 nan 0.000 0.514 122 N N 0.911 119.673 118.700 0.104 0.000 2.457 122 N HA 0.038 4.778 4.740 0.000 0.000 0.180 122 N C 0.457 176.051 175.510 0.139 0.000 1.050 122 N CA 0.308 53.429 53.050 0.119 0.000 0.906 122 N CB 0.005 38.541 38.487 0.082 0.000 0.968 122 N HN 0.476 nan 8.380 nan 0.000 0.445 126 S N 0.263 115.964 115.700 0.001 0.000 2.527 126 S HA 0.334 4.804 4.470 0.000 0.000 0.222 126 S C 0.590 175.218 174.600 0.048 0.000 0.985 126 S CA -0.010 58.225 58.200 0.058 0.000 0.921 126 S CB -0.512 62.788 63.200 0.166 0.000 0.772 126 S HN 0.413 nan 8.310 nan 0.000 0.529 127 L N 3.910 125.154 121.223 0.035 0.000 2.361 127 L HA 0.307 4.647 4.340 0.000 0.000 0.278 127 L C -2.210 174.670 176.870 0.016 0.000 1.113 127 L CA -2.156 52.701 54.840 0.028 0.000 0.849 127 L CB 0.068 42.151 42.059 0.039 0.000 1.155 127 L HN 0.050 nan 8.230 nan 0.000 0.452 128 P HA -0.128 nan 4.420 nan 0.000 0.257 128 P C 0.863 178.160 177.300 -0.004 0.000 1.153 128 P CA 1.172 64.252 63.100 -0.032 0.000 0.762 128 P CB 0.577 32.259 31.700 -0.029 0.000 0.743 129 G N 3.138 111.934 108.800 -0.007 0.000 2.213 129 G HA2 -0.322 3.638 3.960 0.000 0.000 0.236 129 G HA3 -0.322 3.638 3.960 0.000 0.000 0.236 129 G C 1.167 176.091 174.900 0.041 0.000 0.991 129 G CA 0.615 45.721 45.100 0.011 0.000 0.629 129 G HN 0.687 nan 8.290 nan 0.000 0.517 130 A N 0.157 123.021 122.820 0.074 0.000 1.927 130 A HA 0.332 4.652 4.320 0.000 0.000 0.220 130 A C 3.127 180.815 177.584 0.173 0.000 1.185 130 A CA 2.976 55.112 52.037 0.165 0.000 0.639 130 A CB -0.846 18.280 19.000 0.210 0.000 0.820 130 A HN 2.644 nan 8.150 nan 0.000 0.451 131 G N -3.947 104.921 108.800 0.112 0.000 2.132 131 G HA2 -0.247 3.713 3.960 0.000 0.000 0.234 131 G HA3 -0.247 3.713 3.960 0.000 0.000 0.234 131 G C -0.000 174.871 174.900 -0.048 0.000 0.989 131 G CA 0.409 45.514 45.100 0.009 0.000 0.676 131 G HN 0.522 nan 8.290 nan 0.000 0.522 132 Y N -0.667 119.634 120.300 0.002 0.000 2.496 132 Y HA 0.540 5.091 4.550 0.000 0.000 0.325 132 Y C 1.865 177.769 175.900 0.007 0.000 1.271 132 Y CA 0.302 58.409 58.100 0.011 0.000 1.368 132 Y CB 0.722 39.195 38.460 0.022 0.000 1.415 132 Y HN 0.026 nan 8.280 nan 0.000 0.527 133 G N -0.571 108.341 108.800 0.185 0.000 2.848 133 G HA2 -0.000 3.960 3.960 0.000 0.000 0.208 133 G HA3 -0.000 3.960 3.960 0.000 0.000 0.208 133 G C 0.149 175.114 174.900 0.109 0.000 1.152 133 G CA -0.065 45.100 45.100 0.109 0.000 0.789 133 G HN 0.515 nan 8.290 nan 0.000 0.531 134 Q N -0.815 119.065 119.800 0.134 0.000 2.396 134 Q HA 0.341 4.682 4.340 0.000 0.000 0.221 134 Q C -0.599 175.454 176.000 0.088 0.000 1.025 134 Q CA -0.973 54.895 55.803 0.109 0.000 0.946 134 Q CB 1.172 29.960 28.738 0.084 0.000 1.224 134 Q HN 0.236 nan 8.270 nan 0.000 0.539 135 F N 1.159 121.094 119.950 -0.025 0.000 2.529 135 F HA 0.057 4.584 4.527 0.000 0.000 0.365 135 F C -0.330 175.410 175.800 -0.101 0.000 1.102 135 F CA 0.252 58.205 58.000 -0.077 0.000 1.271 135 F CB 0.523 39.449 39.000 -0.124 0.000 1.120 135 F HN 0.371 nan 8.300 nan 0.000 0.579 136 E N 4.925 124.486 120.200 -1.065 0.000 2.210 136 E HA 0.208 4.558 4.350 0.000 0.000 0.266 136 E C -0.833 175.107 176.600 -1.099 0.000 0.883 136 E CA -0.917 55.040 56.400 -0.738 0.000 0.761 136 E CB 1.081 30.579 29.700 -0.337 0.000 1.156 136 E HN 0.584 nan 8.360 nan 0.000 0.412 137 H N 1.791 120.565 119.070 -0.493 0.000 2.679 137 H HA 0.160 4.716 4.556 0.000 0.000 0.369 137 H C 0.079 175.312 175.328 -0.157 0.000 1.178 137 H CA 0.233 56.150 56.048 -0.217 0.000 1.419 137 H CB 0.847 30.624 29.762 0.025 0.000 1.458 137 H HN 0.219 nan 8.280 nan 0.000 0.605 138 K N 0.504 120.937 120.400 0.056 0.000 2.202 138 K HA 0.210 4.530 4.320 0.000 0.000 0.264 138 K C 0.967 177.594 176.600 0.045 0.000 1.010 138 K CA -0.130 56.171 56.287 0.024 0.000 0.940 138 K CB 1.059 33.583 32.500 0.039 0.000 0.983 138 K HN 0.652 nan 8.250 nan 0.000 0.475 139 A N 2.486 125.317 122.820 0.019 0.000 1.940 139 A HA -0.218 4.102 4.320 0.000 0.000 0.219 139 A C 1.428 179.025 177.584 0.023 0.000 1.176 139 A CA 1.863 53.909 52.037 0.014 0.000 0.631 139 A CB -0.363 18.641 19.000 0.005 0.000 0.814 139 A HN 0.783 nan 8.150 nan 0.000 0.446 140 D N -0.114 120.305 120.400 0.031 0.000 2.104 140 D HA -0.086 4.554 4.640 0.000 0.000 0.194 140 D C 2.337 178.666 176.300 0.048 0.000 0.994 140 D CA 1.679 55.702 54.000 0.037 0.000 0.830 140 D CB -0.364 40.458 40.800 0.037 0.000 0.959 140 D HN 0.403 nan 8.370 nan 0.000 0.452 141 S N 0.134 115.872 115.700 0.063 0.000 2.382 141 S HA -0.069 4.401 4.470 0.000 0.000 0.228 141 S C 2.196 176.817 174.600 0.035 0.000 1.027 141 S CA 0.501 58.743 58.200 0.069 0.000 0.991 141 S CB -0.191 63.089 63.200 0.133 0.000 0.823 141 S HN 0.239 nan 8.310 nan 0.000 0.469 142 L N 0.773 122.010 121.223 0.023 0.000 2.027 142 L HA -0.059 4.281 4.340 0.000 0.000 0.206 142 L C 2.245 179.134 176.870 0.031 0.000 1.074 142 L CA 1.166 55.997 54.840 -0.016 0.000 0.745 142 L CB -0.539 41.497 42.059 -0.039 0.000 0.898 142 L HN 0.266 nan 8.230 nan 0.000 0.433 143 I N -0.140 120.456 120.570 0.043 0.000 2.286 143 I HA -0.281 3.890 4.170 0.000 0.000 0.248 143 I C 2.764 178.966 176.117 0.142 0.000 1.115 143 I CA 1.106 62.461 61.300 0.091 0.000 1.392 143 I CB -0.359 37.672 38.000 0.051 0.000 1.065 143 I HN 0.203 nan 8.210 nan 0.000 0.418 144 A N 0.515 123.387 122.820 0.086 0.000 1.877 144 A HA -0.268 4.052 4.320 0.000 0.000 0.216 144 A C 2.268 179.890 177.584 0.062 0.000 1.186 144 A CA 1.960 54.038 52.037 0.069 0.000 0.620 144 A CB -0.451 18.576 19.000 0.046 0.000 0.822 144 A HN 0.225 nan 8.150 nan 0.000 0.443 145 K N -0.770 119.661 120.400 0.051 0.000 2.097 145 K HA -0.097 4.223 4.320 0.000 0.000 0.206 145 K C 1.571 178.200 176.600 0.049 0.000 1.049 145 K CA 1.549 57.849 56.287 0.022 0.000 0.933 145 K CB -0.660 31.828 32.500 -0.020 0.000 0.717 145 K HN 0.406 nan 8.250 nan 0.000 0.442 146 F N 1.217 121.140 119.950 -0.044 0.000 2.134 146 F HA -0.124 4.403 4.527 0.000 0.000 0.299 146 F C 1.635 177.435 175.800 0.000 0.000 1.097 146 F CA 1.681 59.668 58.000 -0.022 0.000 1.264 146 F CB 0.005 39.006 39.000 0.002 0.000 1.001 146 F HN -0.045 nan 8.300 nan 0.000 0.479 147 K N 0.208 120.648 120.400 0.067 0.000 2.097 147 K HA -0.192 4.129 4.320 0.000 0.000 0.205 147 K C 1.969 178.513 176.600 -0.093 0.000 1.050 147 K CA 1.631 57.899 56.287 -0.031 0.000 0.938 147 K CB -0.326 32.214 32.500 0.068 0.000 0.718 147 K HN 0.561 nan 8.250 nan 0.000 0.442 148 E N 0.411 120.576 120.200 -0.058 0.000 2.347 148 E HA -0.080 4.270 4.350 0.000 0.000 0.196 148 E C 1.423 177.966 176.600 -0.096 0.000 1.008 148 E CA 0.829 57.192 56.400 -0.061 0.000 0.852 148 E CB 0.003 29.684 29.700 -0.032 0.000 0.783 148 E HN 0.174 nan 8.360 nan 0.000 0.505 149 A N 0.961 123.692 122.820 -0.149 0.000 2.238 149 A HA 0.376 4.696 4.320 0.000 0.000 0.208 149 A C 1.807 179.264 177.584 -0.211 0.000 1.177 149 A CA 0.548 52.485 52.037 -0.167 0.000 0.804 149 A CB -0.389 18.502 19.000 -0.182 0.000 0.823 149 A HN 0.530 nan 8.150 nan 0.000 0.482 150 G N -2.078 106.587 108.800 -0.226 0.000 2.176 150 G HA2 -0.021 3.939 3.960 0.000 0.000 0.232 150 G HA3 -0.021 3.939 3.960 0.000 0.000 0.232 150 G C 0.644 175.371 174.900 -0.289 0.000 0.986 150 G CA 0.102 45.081 45.100 -0.201 0.000 0.643 150 G HN 1.350 nan 8.290 nan 0.000 0.522 151 G N 0.050 108.499 108.800 -0.586 0.000 2.476 151 G HA2 0.656 4.616 3.960 0.000 0.000 0.269 151 G HA3 0.656 4.616 3.960 0.000 0.000 0.269 151 G C 0.311 175.088 174.900 -0.205 0.000 1.195 151 G CA 0.704 45.337 45.100 -0.778 0.000 0.843 151 G HN 1.268 nan 8.290 nan 0.000 0.545 152 T N -1.318 113.300 114.554 0.108 0.000 2.771 152 T HA 0.583 4.934 4.350 0.000 0.000 0.281 152 T C -0.173 174.712 174.700 0.309 0.000 0.982 152 T CA -0.727 61.477 62.100 0.174 0.000 0.978 152 T CB 1.643 70.565 68.868 0.089 0.000 0.930 152 T HN 0.305 nan 8.240 nan 0.000 0.447 153 V N 3.371 123.428 119.914 0.239 0.000 2.612 153 V HA 0.573 4.694 4.120 0.000 0.000 0.301 153 V C 0.735 176.881 176.094 0.087 0.000 1.046 153 V CA -1.122 61.276 62.300 0.163 0.000 0.946 153 V CB 1.613 33.519 31.823 0.138 0.000 1.003 153 V HN 0.987 nan 8.190 nan 0.000 0.459 154 R N 0.000 120.530 120.500 0.049 0.000 2.786 154 R HA 0.000 4.340 4.340 0.000 0.000 0.208 154 R CA 0.000 56.119 56.100 0.031 0.000 0.921 154 R CB 0.000 30.310 30.300 0.017 0.000 0.687 154 R HN 0.000 nan 8.270 nan 0.000 0.535