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 2jj2_1_N DATA FIRST_RESID 1 DATA SEQUENCE ATLKDITRRL KSIKNIQKIT KSMKMVAAAK YARAERELKP ARVYGVGXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XSSDRGLCGA IHSSVAKQMX XXXXXXXXXX DATA SEQUENCE XXXXXIGVGD KIRSIXXXXX XXXXXXXXKE VGRRPPTFGD XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX IFNRFRSVIS YKTXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXEYSLA NIIYYSLKES TTSEQSARMT AMDNASKNAS EMIDKLTLTF DATA SEQUENCE NRTRQAVITK ELIEIISGAA AL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.588 177.584 0.006 0.000 1.274 1 A CA 0.000 52.043 52.037 0.010 0.000 0.836 1 A CB 0.000 19.005 19.000 0.007 0.000 0.831 2 T N -0.304 114.258 114.554 0.013 0.000 2.882 2 T HA 0.595 4.945 4.350 -0.000 0.000 0.287 2 T C 1.223 175.941 174.700 0.030 0.000 1.014 2 T CA 0.008 62.114 62.100 0.010 0.000 1.049 2 T CB 0.921 69.797 68.868 0.013 0.000 1.001 2 T HN 0.365 nan 8.240 nan 0.000 0.525 3 L N 0.096 121.330 121.223 0.018 0.000 2.127 3 L HA -0.104 4.236 4.340 -0.000 0.000 0.211 3 L C 2.778 179.735 176.870 0.144 0.000 1.089 3 L CA 1.415 56.299 54.840 0.073 0.000 0.757 3 L CB -0.535 41.531 42.059 0.012 0.000 0.899 3 L HN 0.721 nan 8.230 nan 0.000 0.434 4 K N 0.251 120.702 120.400 0.084 0.000 2.057 4 K HA -0.162 4.158 4.320 -0.000 0.000 0.206 4 K C 1.667 178.306 176.600 0.064 0.000 1.050 4 K CA 1.373 57.703 56.287 0.071 0.000 0.935 4 K CB -0.073 32.453 32.500 0.043 0.000 0.715 4 K HN 0.175 nan 8.250 nan 0.000 0.439 5 D N 0.173 120.607 120.400 0.057 0.000 2.097 5 D HA -0.132 4.508 4.640 -0.000 0.000 0.195 5 D C 1.891 178.227 176.300 0.060 0.000 0.989 5 D CA 1.373 55.401 54.000 0.047 0.000 0.827 5 D CB -0.115 40.707 40.800 0.037 0.000 0.966 5 D HN 0.268 nan 8.370 nan 0.000 0.456 6 I N 0.770 121.398 120.570 0.098 0.000 2.202 6 I HA -0.217 3.953 4.170 -0.000 0.000 0.242 6 I C 2.302 178.474 176.117 0.093 0.000 1.091 6 I CA 1.056 62.432 61.300 0.127 0.000 1.368 6 I CB -0.550 37.592 38.000 0.237 0.000 1.058 6 I HN -0.068 nan 8.210 nan 0.000 0.410 7 T N 0.385 115.005 114.554 0.109 0.000 2.759 7 T HA -0.189 4.161 4.350 -0.000 0.000 0.269 7 T C 2.083 176.775 174.700 -0.013 0.000 1.042 7 T CA 1.293 63.397 62.100 0.005 0.000 1.140 7 T CB -0.237 68.658 68.868 0.044 0.000 0.864 7 T HN 0.278 nan 8.240 nan 0.000 0.455 8 R N 0.454 120.963 120.500 0.014 0.000 2.062 8 R HA 0.110 4.450 4.340 -0.000 0.000 0.226 8 R C 2.768 179.068 176.300 -0.001 0.000 1.125 8 R CA 0.845 56.947 56.100 0.005 0.000 0.966 8 R CB -0.054 30.254 30.300 0.013 0.000 0.861 8 R HN 0.300 nan 8.270 nan 0.000 0.433 9 R N 0.370 120.874 120.500 0.008 0.000 2.081 9 R HA -0.097 4.243 4.340 -0.000 0.000 0.235 9 R C 2.378 178.673 176.300 -0.007 0.000 1.131 9 R CA 1.075 57.178 56.100 0.005 0.000 0.960 9 R CB -0.327 29.982 30.300 0.015 0.000 0.856 9 R HN 0.229 nan 8.270 nan 0.000 0.436 10 L N 0.744 121.956 121.223 -0.019 0.000 2.083 10 L HA -0.199 4.141 4.340 -0.000 0.000 0.209 10 L C 2.588 179.429 176.870 -0.049 0.000 1.083 10 L CA 1.370 56.183 54.840 -0.044 0.000 0.752 10 L CB -0.252 41.752 42.059 -0.093 0.000 0.899 10 L HN 0.155 nan 8.230 nan 0.000 0.433 11 K N -0.463 119.909 120.400 -0.046 0.000 2.097 11 K HA -0.180 4.139 4.320 -0.000 0.000 0.206 11 K C 2.338 178.922 176.600 -0.027 0.000 1.049 11 K CA 1.625 57.888 56.287 -0.040 0.000 0.933 11 K CB 0.041 32.521 32.500 -0.034 0.000 0.717 11 K HN 0.360 nan 8.250 nan 0.000 0.442 12 S N 0.207 115.896 115.700 -0.019 0.000 2.377 12 S HA -0.051 4.419 4.470 -0.000 0.000 0.223 12 S C 1.917 176.509 174.600 -0.012 0.000 1.030 12 S CA 0.676 58.869 58.200 -0.013 0.000 0.970 12 S CB -0.325 62.871 63.200 -0.007 0.000 0.830 12 S HN 0.283 nan 8.310 nan 0.000 0.473 13 I N 1.351 121.913 120.570 -0.013 0.000 2.761 13 I HA 0.005 4.175 4.170 -0.000 0.000 0.261 13 I C 2.614 178.722 176.117 -0.015 0.000 1.198 13 I CA 0.741 62.034 61.300 -0.011 0.000 1.482 13 I CB -0.164 37.831 38.000 -0.009 0.000 1.100 13 I HN 0.239 nan 8.210 nan 0.000 0.445 14 K N 0.667 121.054 120.400 -0.022 0.000 2.097 14 K HA -0.107 4.213 4.320 -0.000 0.000 0.205 14 K C 1.782 178.371 176.600 -0.018 0.000 1.050 14 K CA 0.975 57.248 56.287 -0.024 0.000 0.938 14 K CB -0.117 32.363 32.500 -0.034 0.000 0.718 14 K HN 0.325 nan 8.250 nan 0.000 0.442 15 N N 1.347 120.038 118.700 -0.016 0.000 2.062 15 N HA -0.096 4.644 4.740 -0.000 0.000 0.191 15 N C 1.975 177.479 175.510 -0.009 0.000 1.042 15 N CA 1.026 54.068 53.050 -0.012 0.000 0.845 15 N CB -0.329 38.151 38.487 -0.011 0.000 1.024 15 N HN 0.104 nan 8.380 nan 0.000 0.424 16 I N 1.617 122.182 120.570 -0.008 0.000 2.181 16 I HA -0.331 3.839 4.170 -0.000 0.000 0.247 16 I C 2.680 178.794 176.117 -0.005 0.000 1.081 16 I CA 1.281 62.578 61.300 -0.005 0.000 1.340 16 I CB -0.273 37.724 38.000 -0.004 0.000 1.036 16 I HN 0.255 nan 8.210 nan 0.000 0.417 17 Q N 1.484 121.279 119.800 -0.007 0.000 2.050 17 Q HA -0.241 4.099 4.340 -0.000 0.000 0.202 17 Q C 2.122 178.119 176.000 -0.006 0.000 0.980 17 Q CA 1.831 57.630 55.803 -0.007 0.000 0.840 17 Q CB -0.026 28.707 28.738 -0.009 0.000 0.898 17 Q HN 0.511 nan 8.270 nan 0.000 0.424 18 K N -0.264 120.132 120.400 -0.007 0.000 2.148 18 K HA -0.057 4.262 4.320 -0.000 0.000 0.204 18 K C 2.234 178.832 176.600 -0.004 0.000 1.050 18 K CA 0.986 57.270 56.287 -0.006 0.000 0.942 18 K CB -0.014 32.481 32.500 -0.007 0.000 0.724 18 K HN 0.185 nan 8.250 nan 0.000 0.446 19 I N 0.975 121.543 120.570 -0.003 0.000 2.163 19 I HA -0.277 3.893 4.170 -0.000 0.000 0.240 19 I C 2.577 178.694 176.117 -0.000 0.000 1.081 19 I CA 1.626 62.925 61.300 -0.002 0.000 1.353 19 I CB -0.634 37.365 38.000 -0.002 0.000 1.054 19 I HN 0.266 nan 8.210 nan 0.000 0.407 20 T N -1.250 113.303 114.554 -0.001 0.000 2.803 20 T HA -0.249 4.101 4.350 -0.000 0.000 0.269 20 T C 1.874 176.574 174.700 -0.000 0.000 1.052 20 T CA 1.398 63.498 62.100 -0.000 0.000 1.136 20 T CB -0.333 68.534 68.868 -0.001 0.000 0.864 20 T HN 0.259 nan 8.240 nan 0.000 0.467 21 K N 0.650 121.050 120.400 -0.001 0.000 2.103 21 K HA 0.017 4.337 4.320 -0.000 0.000 0.204 21 K C 2.737 179.338 176.600 0.001 0.000 1.052 21 K CA 1.018 57.304 56.287 -0.001 0.000 0.945 21 K CB -0.290 32.209 32.500 -0.001 0.000 0.722 21 K HN 0.379 nan 8.250 nan 0.000 0.443 22 S N 0.492 116.193 115.700 0.001 0.000 2.368 22 S HA -0.134 4.336 4.470 -0.000 0.000 0.224 22 S C 1.972 176.575 174.600 0.005 0.000 1.029 22 S CA 1.147 59.349 58.200 0.003 0.000 0.988 22 S CB -0.108 63.093 63.200 0.002 0.000 0.838 22 S HN 0.274 nan 8.310 nan 0.000 0.462 23 M N 0.915 120.518 119.600 0.004 0.000 2.175 23 M HA -0.066 4.414 4.480 -0.000 0.000 0.264 23 M C 2.453 178.758 176.300 0.007 0.000 1.063 23 M CA 1.418 56.721 55.300 0.006 0.000 1.119 23 M CB -0.433 32.171 32.600 0.006 0.000 1.377 23 M HN 0.343 nan 8.290 nan 0.000 0.415 24 K N 0.472 120.874 120.400 0.004 0.000 2.074 24 K HA -0.191 4.129 4.320 -0.000 0.000 0.209 24 K C 1.922 178.527 176.600 0.009 0.000 1.048 24 K CA 1.419 57.708 56.287 0.002 0.000 0.926 24 K CB 0.085 32.584 32.500 -0.002 0.000 0.713 24 K HN 0.224 nan 8.250 nan 0.000 0.444 25 M N 0.402 120.008 119.600 0.011 0.000 2.132 25 M HA -0.116 4.364 4.480 -0.000 0.000 0.263 25 M C 2.305 178.618 176.300 0.021 0.000 1.065 25 M CA 0.994 56.304 55.300 0.017 0.000 1.122 25 M CB -0.822 31.786 32.600 0.013 0.000 1.365 25 M HN -0.021 nan 8.290 nan 0.000 0.411 26 V N 0.765 120.689 119.914 0.017 0.000 2.261 26 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 26 V C 2.640 178.750 176.094 0.027 0.000 1.047 26 V CA 1.986 64.297 62.300 0.018 0.000 1.015 26 V CB -1.330 30.501 31.823 0.013 0.000 0.642 26 V HN 0.505 nan 8.190 nan 0.000 0.446 27 A N -0.587 122.250 122.820 0.027 0.000 2.119 27 A HA 0.096 4.415 4.320 -0.000 0.000 0.217 27 A C 2.293 179.917 177.584 0.068 0.000 1.153 27 A CA 1.587 53.647 52.037 0.037 0.000 0.692 27 A CB -0.467 18.545 19.000 0.019 0.000 0.799 27 A HN 0.555 nan 8.150 nan 0.000 0.458 28 A N -0.180 122.678 122.820 0.062 0.000 1.898 28 A HA 0.312 4.632 4.320 -0.000 0.000 0.214 28 A C 2.415 180.078 177.584 0.131 0.000 1.183 28 A CA 1.520 53.617 52.037 0.101 0.000 0.622 28 A CB -0.797 18.242 19.000 0.064 0.000 0.824 28 A HN 0.911 nan 8.150 nan 0.000 0.444 29 A N -0.236 122.628 122.820 0.073 0.000 1.968 29 A HA -0.055 4.265 4.320 -0.000 0.000 0.217 29 A C 2.055 179.659 177.584 0.033 0.000 1.169 29 A CA 1.528 53.593 52.037 0.046 0.000 0.638 29 A CB -0.306 18.710 19.000 0.026 0.000 0.812 29 A HN 0.494 nan 8.150 nan 0.000 0.446 30 K N -1.726 118.701 120.400 0.046 0.000 2.217 30 K HA -0.083 4.237 4.320 -0.000 0.000 0.202 30 K C 1.860 178.481 176.600 0.035 0.000 1.051 30 K CA 1.337 57.641 56.287 0.028 0.000 0.952 30 K CB -0.251 32.267 32.500 0.029 0.000 0.736 30 K HN 0.666 nan 8.250 nan 0.000 0.453 31 Y N 1.315 121.590 120.300 -0.040 0.000 2.184 31 Y HA -0.117 4.433 4.550 -0.000 0.000 0.290 31 Y C 2.146 178.001 175.900 -0.076 0.000 1.129 31 Y CA 1.250 59.315 58.100 -0.058 0.000 1.144 31 Y CB -0.436 38.008 38.460 -0.027 0.000 0.995 31 Y HN -0.024 nan 8.280 nan 0.000 0.513 32 A N 1.131 123.791 122.820 -0.266 0.000 1.972 32 A HA -0.161 4.159 4.320 -0.000 0.000 0.219 32 A C 2.205 179.620 177.584 -0.282 0.000 1.169 32 A CA 1.591 53.417 52.037 -0.351 0.000 0.635 32 A CB -0.487 18.456 19.000 -0.095 0.000 0.810 32 A HN 0.419 nan 8.150 nan 0.000 0.446 33 R N -0.348 120.043 120.500 -0.182 0.000 2.075 33 R HA 0.012 4.352 4.340 -0.000 0.000 0.232 33 R C 2.279 178.468 176.300 -0.184 0.000 1.126 33 R CA 1.423 57.438 56.100 -0.142 0.000 0.963 33 R CB -1.349 28.901 30.300 -0.083 0.000 0.858 33 R HN 0.501 nan 8.270 nan 0.000 0.435 34 A N 0.967 123.654 122.820 -0.221 0.000 2.168 34 A HA -0.079 4.241 4.320 -0.000 0.000 0.215 34 A C 2.000 179.370 177.584 -0.358 0.000 1.152 34 A CA 0.854 52.747 52.037 -0.239 0.000 0.716 34 A CB -0.125 18.765 19.000 -0.184 0.000 0.794 34 A HN 0.157 nan 8.150 nan 0.000 0.465 35 E N 0.254 120.151 120.200 -0.505 0.000 2.102 35 E HA -0.030 4.320 4.350 -0.000 0.000 0.190 35 E C 2.064 178.467 176.600 -0.328 0.000 0.971 35 E CA 0.555 56.606 56.400 -0.582 0.000 0.821 35 E CB -0.039 29.147 29.700 -0.857 0.000 0.777 35 E HN 0.603 nan 8.360 nan 0.000 0.460 36 R N 0.374 120.725 120.500 -0.248 0.000 2.148 36 R HA -0.017 4.323 4.340 -0.000 0.000 0.223 36 R C 2.050 178.287 176.300 -0.105 0.000 1.088 36 R CA 0.896 56.911 56.100 -0.141 0.000 0.985 36 R CB 0.030 30.264 30.300 -0.111 0.000 0.880 36 R HN 0.101 nan 8.270 nan 0.000 0.451 37 E N 0.053 120.178 120.200 -0.126 0.000 2.435 37 E HA -0.070 4.280 4.350 -0.000 0.000 0.195 37 E C 1.390 177.943 176.600 -0.078 0.000 1.029 37 E CA 0.071 56.420 56.400 -0.085 0.000 0.865 37 E CB 0.260 29.906 29.700 -0.089 0.000 0.833 37 E HN 0.105 nan 8.360 nan 0.000 0.510 38 L N 0.920 122.074 121.223 -0.116 0.000 2.095 38 L HA -0.076 4.263 4.340 -0.000 0.000 0.204 38 L C 1.745 178.620 176.870 0.009 0.000 1.080 38 L CA 1.614 56.404 54.840 -0.083 0.000 0.759 38 L CB -0.052 41.911 42.059 -0.160 0.000 0.914 38 L HN -0.109 nan 8.230 nan 0.000 0.439 39 K N -0.081 120.319 120.400 -0.000 0.000 2.044 39 K HA -0.165 4.155 4.320 -0.000 0.000 0.210 39 K C -0.308 176.335 176.600 0.072 0.000 1.049 39 K CA 2.024 58.337 56.287 0.043 0.000 0.927 39 K CB -1.528 30.986 32.500 0.024 0.000 0.713 39 K HN 0.388 nan 8.250 nan 0.000 0.443 40 P HA -0.070 nan 4.420 nan 0.000 0.221 40 P C 0.506 177.880 177.300 0.124 0.000 1.150 40 P CA 1.112 64.260 63.100 0.081 0.000 0.800 40 P CB 0.144 31.873 31.700 0.047 0.000 0.787 41 A N -1.123 121.775 122.820 0.130 0.000 2.307 41 A HA 0.108 4.428 4.320 -0.000 0.000 0.218 41 A C 2.053 179.827 177.584 0.317 0.000 1.228 41 A CA 0.196 52.362 52.037 0.215 0.000 0.857 41 A CB -0.579 18.536 19.000 0.192 0.000 0.897 41 A HN 0.009 nan 8.150 nan 0.000 0.495 42 R N -1.557 119.092 120.500 0.248 0.000 2.072 42 R HA 0.048 4.388 4.340 -0.000 0.000 0.214 42 R C 1.912 178.275 176.300 0.104 0.000 1.168 42 R CA 1.134 57.383 56.100 0.248 0.000 1.020 42 R CB -0.540 29.897 30.300 0.228 0.000 0.914 42 R HN 0.310 nan 8.270 nan 0.000 0.449 43 V N 0.905 120.889 119.914 0.116 0.000 2.626 43 V HA -0.230 3.890 4.120 -0.000 0.000 0.252 43 V C 1.728 177.866 176.094 0.073 0.000 1.067 43 V CA 1.521 63.863 62.300 0.070 0.000 1.081 43 V CB -0.434 31.432 31.823 0.072 0.000 0.686 43 V HN 0.358 nan 8.190 nan 0.000 0.468 44 Y N 1.157 121.461 120.300 0.008 0.000 2.333 44 Y HA -0.047 4.503 4.550 -0.000 0.000 0.290 44 Y C 2.172 178.043 175.900 -0.048 0.000 1.144 44 Y CA 1.732 59.844 58.100 0.020 0.000 1.228 44 Y CB -0.419 38.097 38.460 0.093 0.000 0.985 44 Y HN 0.289 nan 8.280 nan 0.000 0.542 45 G N -0.917 107.889 108.800 0.011 0.000 2.484 45 G HA2 -0.156 3.803 3.960 -0.000 0.000 0.218 45 G HA3 -0.156 3.803 3.960 -0.000 0.000 0.218 45 G C 1.524 176.199 174.900 -0.375 0.000 1.130 45 G CA 0.937 45.819 45.100 -0.364 0.000 0.784 45 G HN 0.353 nan 8.290 nan 0.000 0.543 46 V N 1.269 121.037 119.914 -0.245 0.000 2.407 46 V HA 0.041 4.161 4.120 -0.000 0.000 0.248 46 V C 2.178 178.194 176.094 -0.131 0.000 1.055 46 V CA 1.206 63.410 62.300 -0.160 0.000 1.049 46 V CB -1.064 30.702 31.823 -0.095 0.000 0.662 46 V HN 0.381 nan 8.190 nan 0.000 0.455 73 S N 0.397 116.187 115.700 0.150 0.000 2.654 73 S HA 0.533 5.003 4.470 -0.000 0.000 0.267 73 S C -1.125 173.470 174.600 -0.008 0.000 1.151 73 S CA 0.113 58.360 58.200 0.078 0.000 0.873 73 S CB 0.254 63.514 63.200 0.101 0.000 1.181 73 S HN 0.332 nan 8.310 nan 0.000 0.489 74 D N 0.451 120.835 120.400 -0.027 0.000 2.201 74 D HA 0.159 4.799 4.640 -0.000 0.000 0.209 74 D C 0.857 177.095 176.300 -0.103 0.000 0.961 74 D CA 0.728 54.683 54.000 -0.076 0.000 0.861 74 D CB -0.190 40.585 40.800 -0.041 0.000 0.997 74 D HN 0.481 nan 8.370 nan 0.000 0.486 75 R N 0.843 121.330 120.500 -0.023 0.000 2.347 75 R HA 0.406 4.746 4.340 -0.000 0.000 0.304 75 R C 0.707 177.067 176.300 0.100 0.000 1.072 75 R CA -0.173 55.936 56.100 0.016 0.000 0.980 75 R CB 0.669 30.993 30.300 0.040 0.000 0.986 75 R HN 0.041 nan 8.270 nan 0.000 0.448 76 G N 2.398 111.230 108.800 0.055 0.000 2.714 76 G HA2 0.218 4.178 3.960 -0.000 0.000 0.197 76 G HA3 0.218 4.178 3.960 -0.000 0.000 0.197 76 G C -0.074 174.910 174.900 0.140 0.000 1.449 76 G CA -0.645 44.549 45.100 0.157 0.000 1.065 76 G HN 0.724 nan 8.290 nan 0.000 0.575 77 L N -1.424 119.860 121.223 0.101 0.000 3.634 77 L HA -0.205 4.135 4.340 -0.000 0.000 0.423 77 L C 0.462 177.358 176.870 0.044 0.000 1.253 77 L CA 0.196 55.071 54.840 0.058 0.000 0.885 77 L CB -2.028 40.052 42.059 0.036 0.000 1.789 77 L HN 0.676 nan 8.230 nan 0.000 0.904 78 C N -2.544 116.780 119.300 0.040 0.000 3.025 78 C HA 0.703 5.163 4.460 -0.000 0.000 0.240 78 C C 1.472 176.446 174.990 -0.027 0.000 2.061 78 C CA -0.426 58.583 59.018 -0.016 0.000 1.571 78 C CB -0.439 27.261 27.740 -0.067 0.000 3.075 78 C HN 1.231 nan 8.230 nan 0.000 0.479 79 G N 1.730 110.541 108.800 0.018 0.000 2.552 79 G HA2 0.132 4.092 3.960 -0.000 0.000 0.265 79 G HA3 0.132 4.092 3.960 -0.000 0.000 0.265 79 G C 0.827 175.756 174.900 0.048 0.000 1.234 79 G CA 0.248 45.375 45.100 0.044 0.000 0.944 79 G HN 1.913 nan 8.290 nan 0.000 0.568 80 A N -0.379 122.504 122.820 0.104 0.000 2.327 80 A HA 0.533 4.853 4.320 -0.000 0.000 0.228 80 A C 2.199 179.843 177.584 0.099 0.000 1.275 80 A CA 1.007 53.104 52.037 0.101 0.000 0.875 80 A CB -0.379 18.673 19.000 0.085 0.000 0.925 80 A HN 0.650 nan 8.150 nan 0.000 0.493 81 I N 0.404 120.942 120.570 -0.052 0.000 2.052 81 I HA -0.274 3.896 4.170 -0.000 0.000 0.235 81 I C 2.281 178.264 176.117 -0.223 0.000 1.046 81 I CA 1.781 62.898 61.300 -0.306 0.000 1.308 81 I CB -1.399 36.229 38.000 -0.621 0.000 1.031 81 I HN 0.515 nan 8.210 nan 0.000 0.395 82 H N 0.510 119.574 119.070 -0.011 0.000 2.389 82 H HA -0.052 4.503 4.556 -0.000 0.000 0.299 82 H C 2.485 177.819 175.328 0.010 0.000 1.081 82 H CA 1.718 57.762 56.048 -0.006 0.000 1.345 82 H CB -0.424 29.334 29.762 -0.008 0.000 1.393 82 H HN 0.424 nan 8.280 nan 0.000 0.520 83 S N -0.008 115.764 115.700 0.120 0.000 2.383 83 S HA -0.133 4.337 4.470 -0.000 0.000 0.227 83 S C 2.432 177.067 174.600 0.057 0.000 1.026 83 S CA 1.204 59.451 58.200 0.079 0.000 0.981 83 S CB -0.402 62.836 63.200 0.063 0.000 0.818 83 S HN 0.254 nan 8.310 nan 0.000 0.472 84 S N 1.126 116.861 115.700 0.059 0.000 2.368 84 S HA -0.079 4.391 4.470 -0.000 0.000 0.224 84 S C 2.019 176.642 174.600 0.039 0.000 1.029 84 S CA 1.409 59.641 58.200 0.053 0.000 0.988 84 S CB -0.749 62.510 63.200 0.098 0.000 0.838 84 S HN 0.749 nan 8.310 nan 0.000 0.462 85 V N 0.086 120.024 119.914 0.039 0.000 2.548 85 V HA 0.195 4.315 4.120 -0.000 0.000 0.249 85 V C 2.385 178.502 176.094 0.038 0.000 1.055 85 V CA 1.430 63.751 62.300 0.034 0.000 1.065 85 V CB -1.441 30.405 31.823 0.038 0.000 0.681 85 V HN 0.438 nan 8.190 nan 0.000 0.462 86 A N 0.371 123.218 122.820 0.045 0.000 1.969 86 A HA -0.115 4.204 4.320 -0.000 0.000 0.218 86 A C 2.243 179.844 177.584 0.028 0.000 1.169 86 A CA 1.981 54.041 52.037 0.038 0.000 0.635 86 A CB -0.519 18.507 19.000 0.044 0.000 0.810 86 A HN 0.540 nan 8.150 nan 0.000 0.445 87 K N -0.819 119.597 120.400 0.026 0.000 2.103 87 K HA -0.068 4.252 4.320 -0.000 0.000 0.204 87 K C 2.183 178.792 176.600 0.015 0.000 1.052 87 K CA 1.369 57.666 56.287 0.018 0.000 0.945 87 K CB -0.119 32.390 32.500 0.015 0.000 0.722 87 K HN 0.443 nan 8.250 nan 0.000 0.443 88 Q N -0.150 119.660 119.800 0.017 0.000 2.172 88 Q HA 0.063 4.403 4.340 -0.000 0.000 0.200 88 Q C 0.624 176.637 176.000 0.021 0.000 0.964 88 Q CA 0.976 56.789 55.803 0.017 0.000 0.855 88 Q CB 0.105 28.853 28.738 0.016 0.000 0.918 88 Q HN 0.256 nan 8.270 nan 0.000 0.444 107 G N 3.375 112.179 108.800 0.006 0.000 2.481 107 G HA2 0.679 4.639 3.960 -0.000 0.000 0.315 107 G HA3 0.679 4.639 3.960 -0.000 0.000 0.315 107 G C -1.673 173.229 174.900 0.003 0.000 1.231 107 G CA -0.815 44.290 45.100 0.008 0.000 0.968 107 G HN 0.418 nan 8.290 nan 0.000 0.482 108 V N 1.085 121.002 119.914 0.005 0.000 2.398 108 V HA 0.841 4.961 4.120 -0.000 0.000 0.286 108 V C 0.435 176.532 176.094 0.005 0.000 1.026 108 V CA 1.039 63.338 62.300 -0.001 0.000 0.868 108 V CB 0.589 32.407 31.823 -0.009 0.000 0.982 108 V HN 2.266 nan 8.190 nan 0.000 0.443 109 G N 4.908 113.707 108.800 -0.002 0.000 3.067 109 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.686 109 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.686 109 G C -0.204 174.681 174.900 -0.025 0.000 1.119 109 G CA -0.009 45.088 45.100 -0.006 0.000 0.790 109 G HN 0.877 nan 8.290 nan 0.000 0.605 110 D N 0.340 120.714 120.400 -0.044 0.000 2.312 110 D HA 0.013 4.653 4.640 -0.000 0.000 0.211 110 D C 2.180 178.431 176.300 -0.080 0.000 0.964 110 D CA 0.956 54.925 54.000 -0.052 0.000 0.877 110 D CB 0.231 41.002 40.800 -0.048 0.000 0.924 110 D HN 0.435 nan 8.370 nan 0.000 0.515 111 K N -0.039 120.281 120.400 -0.134 0.000 2.439 111 K HA 0.032 4.352 4.320 -0.000 0.000 0.197 111 K C 1.470 178.013 176.600 -0.095 0.000 1.041 111 K CA 0.511 56.680 56.287 -0.198 0.000 0.970 111 K CB 0.056 32.242 32.500 -0.524 0.000 0.773 111 K HN 0.098 nan 8.250 nan 0.000 0.479 112 I N 0.767 121.311 120.570 -0.045 0.000 2.400 112 I HA -0.128 4.042 4.170 -0.000 0.000 0.248 112 I C 2.157 178.267 176.117 -0.011 0.000 1.109 112 I CA 1.135 62.430 61.300 -0.008 0.000 1.425 112 I CB -1.017 36.989 38.000 0.010 0.000 1.094 112 I HN 0.262 nan 8.210 nan 0.000 0.425 113 R N 1.918 122.407 120.500 -0.019 0.000 2.115 113 R HA -0.077 4.263 4.340 -0.000 0.000 0.230 113 R C 2.161 178.450 176.300 -0.018 0.000 1.111 113 R CA 1.809 57.900 56.100 -0.015 0.000 0.976 113 R CB -0.744 29.547 30.300 -0.015 0.000 0.870 113 R HN 0.359 nan 8.270 nan 0.000 0.445 114 S N -0.537 115.145 115.700 -0.029 0.000 2.470 114 S HA 0.105 4.574 4.470 -0.000 0.000 0.225 114 S C 0.820 175.407 174.600 -0.022 0.000 1.006 114 S CA -0.063 58.120 58.200 -0.029 0.000 0.934 114 S CB -0.092 63.083 63.200 -0.042 0.000 0.778 114 S HN 0.176 nan 8.310 nan 0.000 0.517 130 E N -0.034 120.159 120.200 -0.011 0.000 2.660 130 E HA -0.181 4.169 4.350 -0.000 0.000 0.260 130 E C -1.357 175.239 176.600 -0.007 0.000 1.122 130 E CA 0.995 57.390 56.400 -0.008 0.000 0.755 130 E CB -0.924 28.773 29.700 -0.005 0.000 1.345 130 E HN 0.275 nan 8.360 nan 0.000 0.421 131 V N -1.072 118.837 119.914 -0.009 0.000 2.547 131 V HA 0.713 4.833 4.120 -0.000 0.000 0.299 131 V C 1.381 177.473 176.094 -0.004 0.000 1.040 131 V CA 1.070 63.364 62.300 -0.009 0.000 0.913 131 V CB 1.341 33.157 31.823 -0.012 0.000 0.992 131 V HN 0.690 nan 8.190 nan 0.000 0.449 132 G N 5.909 114.704 108.800 -0.008 0.000 2.308 132 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.221 132 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.221 132 G C 1.130 176.028 174.900 -0.003 0.000 1.032 132 G CA 0.480 45.579 45.100 -0.002 0.000 0.623 132 G HN 0.660 nan 8.290 nan 0.000 0.506 133 R N 0.311 120.809 120.500 -0.003 0.000 2.082 133 R HA 0.031 4.371 4.340 -0.000 0.000 0.234 133 R C 0.961 177.258 176.300 -0.005 0.000 1.136 133 R CA 1.259 57.358 56.100 -0.002 0.000 0.935 133 R CB -0.288 30.010 30.300 -0.002 0.000 0.842 133 R HN 0.358 nan 8.270 nan 0.000 0.430 134 R N 0.855 121.350 120.500 -0.008 0.000 2.514 134 R HA 0.371 4.711 4.340 -0.000 0.000 0.301 134 R C -2.314 173.976 176.300 -0.016 0.000 0.962 134 R CA -2.583 53.512 56.100 -0.009 0.000 0.882 134 R CB 0.520 30.818 30.300 -0.003 0.000 1.143 134 R HN -0.006 nan 8.270 nan 0.000 0.452 135 P HA 0.040 nan 4.420 nan 0.000 0.261 135 P C -2.199 175.084 177.300 -0.029 0.000 1.183 135 P CA -0.613 62.465 63.100 -0.036 0.000 0.761 135 P CB -0.076 31.602 31.700 -0.036 0.000 0.785 136 P HA 0.030 nan 4.420 nan 0.000 0.267 136 P C -0.249 177.070 177.300 0.032 0.000 1.205 136 P CA 0.136 63.210 63.100 -0.045 0.000 0.765 136 P CB 0.474 32.094 31.700 -0.132 0.000 0.828 137 T N -0.704 113.915 114.554 0.108 0.000 2.922 137 T HA 0.321 4.671 4.350 -0.000 0.000 0.281 137 T C 0.848 175.749 174.700 0.336 0.000 1.005 137 T CA -0.575 61.662 62.100 0.228 0.000 0.982 137 T CB 0.472 69.425 68.868 0.142 0.000 1.158 137 T HN 0.169 nan 8.240 nan 0.000 0.566 138 F N 0.900 120.920 119.950 0.117 0.000 2.293 138 F HA 0.142 4.669 4.527 -0.000 0.000 0.300 138 F C 2.446 178.263 175.800 0.028 0.000 1.086 138 F CA 1.550 59.533 58.000 -0.027 0.000 1.375 138 F CB -0.551 38.299 39.000 -0.250 0.000 1.045 138 F HN 0.782 nan 8.300 nan 0.000 0.516 139 G N -0.577 108.361 108.800 0.230 0.000 2.448 139 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.219 139 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.219 139 G C 0.675 175.627 174.900 0.087 0.000 1.127 139 G CA 0.467 45.655 45.100 0.146 0.000 0.766 139 G HN 0.235 nan 8.290 nan 0.000 0.552 162 F N 3.234 123.172 119.950 -0.019 0.000 2.685 162 F HA 0.672 5.199 4.527 -0.000 0.000 0.315 162 F C -1.262 174.514 175.800 -0.040 0.000 1.126 162 F CA -0.864 57.106 58.000 -0.050 0.000 0.950 162 F CB 1.676 40.622 39.000 -0.091 0.000 1.360 162 F HN 0.213 nan 8.300 nan 0.000 0.469 163 N N 2.413 120.994 118.700 -0.198 0.000 2.462 163 N HA 0.214 4.954 4.740 -0.000 0.000 0.242 163 N C -1.136 174.234 175.510 -0.234 0.000 1.010 163 N CA -0.450 52.446 53.050 -0.257 0.000 0.939 163 N CB 1.645 39.978 38.487 -0.257 0.000 1.127 163 N HN 0.643 nan 8.380 nan 0.000 0.509 164 R N 3.057 123.353 120.500 -0.339 0.000 2.248 164 R HA 0.112 4.452 4.340 -0.000 0.000 0.328 164 R C -0.430 175.920 176.300 0.083 0.000 1.067 164 R CA -0.458 55.574 56.100 -0.115 0.000 0.924 164 R CB 0.174 30.376 30.300 -0.163 0.000 1.013 164 R HN 0.329 nan 8.270 nan 0.000 0.454 165 F N 5.105 125.069 119.950 0.024 0.000 2.543 165 F HA 0.089 4.616 4.527 -0.000 0.000 0.375 165 F C 0.508 176.356 175.800 0.079 0.000 1.075 165 F CA 0.401 58.444 58.000 0.071 0.000 1.225 165 F CB 0.692 39.734 39.000 0.070 0.000 1.099 165 F HN 0.640 nan 8.300 nan 0.000 0.561 166 R N 2.393 122.527 120.500 -0.610 0.000 2.064 166 R HA 0.223 4.563 4.340 -0.000 0.000 0.210 166 R C 0.012 175.736 176.300 -0.960 0.000 1.221 166 R CA 0.799 56.571 56.100 -0.545 0.000 1.055 166 R CB 0.026 30.155 30.300 -0.285 0.000 0.946 166 R HN 0.709 nan 8.270 nan 0.000 0.459 167 S N -1.055 114.048 115.700 -0.994 0.000 2.776 167 S HA 0.151 4.621 4.470 -0.000 0.000 0.292 167 S C 1.041 175.429 174.600 -0.354 0.000 1.187 167 S CA -0.485 57.333 58.200 -0.636 0.000 0.834 167 S CB 1.156 64.213 63.200 -0.237 0.000 1.199 167 S HN -0.034 nan 8.310 nan 0.000 0.514 168 V N -0.592 119.310 119.914 -0.020 0.000 2.568 168 V HA -0.058 4.062 4.120 -0.000 0.000 0.253 168 V C 1.753 177.810 176.094 -0.062 0.000 1.072 168 V CA 1.790 64.067 62.300 -0.038 0.000 1.084 168 V CB -1.448 30.312 31.823 -0.105 0.000 0.676 168 V HN 0.757 nan 8.190 nan 0.000 0.469 169 I N -0.743 119.781 120.570 -0.077 0.000 3.854 169 I HA 0.227 4.396 4.170 -0.000 0.000 0.312 169 I C 1.096 177.156 176.117 -0.096 0.000 1.273 169 I CA 0.600 61.857 61.300 -0.072 0.000 1.298 169 I CB 0.333 38.288 38.000 -0.074 0.000 1.071 169 I HN 0.253 nan 8.210 nan 0.000 0.428 170 S N -0.145 115.478 115.700 -0.130 0.000 2.595 170 S HA 0.722 5.191 4.470 -0.000 0.000 0.281 170 S C -1.514 173.011 174.600 -0.125 0.000 1.117 170 S CA -0.477 57.601 58.200 -0.204 0.000 0.873 170 S CB 1.500 64.571 63.200 -0.215 0.000 1.108 170 S HN 0.227 nan 8.310 nan 0.000 0.477 171 Y N -0.055 120.153 120.300 -0.153 0.000 2.656 171 Y HA 0.709 5.259 4.550 -0.000 0.000 0.334 171 Y C -1.176 174.645 175.900 -0.131 0.000 1.179 171 Y CA -1.103 56.911 58.100 -0.144 0.000 1.050 171 Y CB 0.949 39.352 38.460 -0.095 0.000 1.308 171 Y HN 0.642 nan 8.280 nan 0.000 0.456 172 K N 1.250 121.675 120.400 0.041 0.000 2.324 172 K HA 0.670 4.989 4.320 -0.000 0.000 0.253 172 K C -0.960 175.601 176.600 -0.065 0.000 0.932 172 K CA -0.509 55.749 56.287 -0.048 0.000 0.799 172 K CB 2.130 34.578 32.500 -0.087 0.000 1.154 172 K HN 0.945 nan 8.250 nan 0.000 0.425 207 Y N 2.007 122.338 120.300 0.052 0.000 2.436 207 Y HA 0.033 4.583 4.550 -0.000 0.000 0.288 207 Y C 2.356 178.307 175.900 0.085 0.000 1.112 207 Y CA 1.724 59.875 58.100 0.085 0.000 1.220 207 Y CB 0.495 38.994 38.460 0.065 0.000 1.073 207 Y HN 0.067 nan 8.280 nan 0.000 0.552 208 S N -0.483 115.272 115.700 0.091 0.000 2.481 208 S HA -0.136 4.334 4.470 -0.000 0.000 0.231 208 S C 1.816 176.395 174.600 -0.034 0.000 0.996 208 S CA 1.047 59.250 58.200 0.005 0.000 0.942 208 S CB -0.644 62.581 63.200 0.041 0.000 0.768 208 S HN 0.465 nan 8.310 nan 0.000 0.520 209 L N 1.563 122.774 121.223 -0.021 0.000 2.068 209 L HA 0.355 4.695 4.340 -0.000 0.000 0.204 209 L C 2.606 179.430 176.870 -0.077 0.000 1.076 209 L CA 1.488 56.310 54.840 -0.031 0.000 0.753 209 L CB -0.827 41.230 42.059 -0.003 0.000 0.910 209 L HN 0.310 nan 8.230 nan 0.000 0.439 210 A N -0.748 122.007 122.820 -0.108 0.000 2.119 210 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 210 A C 1.956 179.339 177.584 -0.336 0.000 1.153 210 A CA 1.646 53.566 52.037 -0.195 0.000 0.692 210 A CB -0.962 17.969 19.000 -0.116 0.000 0.799 210 A HN 0.661 nan 8.150 nan 0.000 0.458 211 N N -0.223 118.325 118.700 -0.253 0.000 2.188 211 N HA -0.075 4.665 4.740 -0.000 0.000 0.184 211 N C 1.403 176.905 175.510 -0.015 0.000 1.018 211 N CA 1.178 54.151 53.050 -0.127 0.000 0.858 211 N CB -0.073 38.341 38.487 -0.121 0.000 0.989 211 N HN 0.325 nan 8.380 nan 0.000 0.426 212 I N 1.026 121.566 120.570 -0.049 0.000 2.333 212 I HA -0.137 4.033 4.170 -0.000 0.000 0.246 212 I C 1.975 178.044 176.117 -0.080 0.000 1.106 212 I CA 0.760 62.045 61.300 -0.024 0.000 1.411 212 I CB -0.859 37.118 38.000 -0.038 0.000 1.082 212 I HN 0.150 nan 8.210 nan 0.000 0.420 213 I N 0.502 121.006 120.570 -0.110 0.000 2.118 213 I HA -0.359 3.811 4.170 -0.000 0.000 0.241 213 I C 2.702 178.730 176.117 -0.148 0.000 1.070 213 I CA 1.867 63.087 61.300 -0.134 0.000 1.327 213 I CB -1.505 36.420 38.000 -0.125 0.000 1.034 213 I HN 0.251 nan 8.210 nan 0.000 0.405 214 Y N 0.625 120.739 120.300 -0.309 0.000 2.200 214 Y HA -0.330 4.220 4.550 -0.000 0.000 0.290 214 Y C 2.843 178.644 175.900 -0.164 0.000 1.137 214 Y CA 1.673 59.588 58.100 -0.309 0.000 1.163 214 Y CB -0.640 37.483 38.460 -0.563 0.000 0.988 214 Y HN 0.169 nan 8.280 nan 0.000 0.518 215 Y N 1.177 121.373 120.300 -0.174 0.000 2.145 215 Y HA -0.217 4.333 4.550 -0.000 0.000 0.286 215 Y C 2.822 178.500 175.900 -0.370 0.000 1.145 215 Y CA 1.890 59.854 58.100 -0.226 0.000 1.148 215 Y CB -1.047 37.364 38.460 -0.081 0.000 0.981 215 Y HN 0.280 nan 8.280 nan 0.000 0.507 216 S N -0.500 114.799 115.700 -0.669 0.000 2.399 216 S HA -0.174 4.296 4.470 -0.000 0.000 0.231 216 S C 1.950 176.299 174.600 -0.418 0.000 1.022 216 S CA 1.362 59.011 58.200 -0.918 0.000 0.983 216 S CB -0.913 61.762 63.200 -0.875 0.000 0.803 216 S HN 0.375 nan 8.310 nan 0.000 0.480 217 L N 1.428 122.438 121.223 -0.355 0.000 2.072 217 L HA 0.188 4.528 4.340 -0.000 0.000 0.205 217 L C 2.634 179.325 176.870 -0.298 0.000 1.079 217 L CA 1.568 56.251 54.840 -0.262 0.000 0.752 217 L CB -0.524 41.392 42.059 -0.239 0.000 0.906 217 L HN 0.167 nan 8.230 nan 0.000 0.436 218 K N -0.487 119.641 120.400 -0.454 0.000 2.209 218 K HA -0.130 4.190 4.320 -0.000 0.000 0.204 218 K C 1.897 178.328 176.600 -0.282 0.000 1.048 218 K CA 0.839 56.875 56.287 -0.419 0.000 0.940 218 K CB 0.074 32.221 32.500 -0.589 0.000 0.729 218 K HN 0.359 nan 8.250 nan 0.000 0.451 219 E N 0.050 120.076 120.200 -0.290 0.000 2.112 219 E HA -0.079 4.270 4.350 -0.000 0.000 0.190 219 E C 2.016 178.590 176.600 -0.044 0.000 0.979 219 E CA 0.564 56.882 56.400 -0.136 0.000 0.814 219 E CB -0.048 29.605 29.700 -0.079 0.000 0.762 219 E HN 0.078 nan 8.360 nan 0.000 0.460 220 S N 0.409 116.076 115.700 -0.055 0.000 2.355 220 S HA -0.123 4.346 4.470 -0.000 0.000 0.222 220 S C 2.183 176.733 174.600 -0.083 0.000 1.031 220 S CA 2.074 60.246 58.200 -0.048 0.000 0.993 220 S CB -0.250 62.931 63.200 -0.032 0.000 0.859 220 S HN 0.479 nan 8.310 nan 0.000 0.453 221 T N -1.506 112.995 114.554 -0.088 0.000 2.995 221 T HA -0.003 4.347 4.350 -0.000 0.000 0.269 221 T C 1.700 176.366 174.700 -0.057 0.000 1.091 221 T CA 1.545 63.602 62.100 -0.072 0.000 1.128 221 T CB -0.820 68.005 68.868 -0.071 0.000 0.891 221 T HN 0.327 nan 8.240 nan 0.000 0.492 222 T N 2.051 116.557 114.554 -0.081 0.000 2.821 222 T HA -0.034 4.316 4.350 -0.000 0.000 0.267 222 T C 2.315 177.062 174.700 0.078 0.000 1.046 222 T CA 1.472 63.521 62.100 -0.084 0.000 1.139 222 T CB -0.420 68.295 68.868 -0.255 0.000 0.871 222 T HN 0.478 nan 8.240 nan 0.000 0.454 223 S N 0.825 116.561 115.700 0.060 0.000 2.395 223 S HA -0.027 4.443 4.470 -0.000 0.000 0.225 223 S C 2.022 176.545 174.600 -0.128 0.000 1.027 223 S CA 0.640 58.857 58.200 0.029 0.000 0.965 223 S CB -0.115 62.987 63.200 -0.163 0.000 0.812 223 S HN 0.564 nan 8.310 nan 0.000 0.482 224 E N 0.950 121.068 120.200 -0.135 0.000 2.046 224 E HA -0.139 4.211 4.350 -0.000 0.000 0.190 224 E C 1.774 178.338 176.600 -0.061 0.000 0.982 224 E CA 0.793 57.103 56.400 -0.150 0.000 0.800 224 E CB 0.021 29.650 29.700 -0.119 0.000 0.756 224 E HN 0.273 nan 8.360 nan 0.000 0.449 225 Q N 0.133 119.937 119.800 0.005 0.000 2.291 225 Q HA -0.083 4.257 4.340 -0.000 0.000 0.205 225 Q C 2.239 178.254 176.000 0.024 0.000 0.970 225 Q CA 1.380 57.212 55.803 0.048 0.000 0.876 225 Q CB 0.093 28.895 28.738 0.106 0.000 0.935 225 Q HN 0.319 nan 8.270 nan 0.000 0.455 226 S N -0.108 115.591 115.700 -0.002 0.000 2.388 226 S HA 0.109 4.579 4.470 -0.000 0.000 0.223 226 S C 2.096 176.636 174.600 -0.100 0.000 1.034 226 S CA 0.605 58.687 58.200 -0.198 0.000 0.963 226 S CB -0.177 62.942 63.200 -0.134 0.000 0.827 226 S HN 0.300 nan 8.310 nan 0.000 0.481 227 A N 2.149 124.949 122.820 -0.033 0.000 1.968 227 A HA 0.098 4.418 4.320 -0.000 0.000 0.217 227 A C 2.268 179.841 177.584 -0.018 0.000 1.169 227 A CA 1.337 53.376 52.037 0.003 0.000 0.638 227 A CB -0.604 18.398 19.000 0.004 0.000 0.812 227 A HN 0.534 nan 8.150 nan 0.000 0.446 228 R N -0.921 119.560 120.500 -0.033 0.000 2.115 228 R HA 0.043 4.383 4.340 -0.000 0.000 0.226 228 R C 2.126 178.414 176.300 -0.019 0.000 1.100 228 R CA 1.447 57.537 56.100 -0.017 0.000 0.980 228 R CB -0.322 29.974 30.300 -0.007 0.000 0.875 228 R HN 0.540 nan 8.270 nan 0.000 0.445 229 M N -0.143 119.435 119.600 -0.038 0.000 2.132 229 M HA -0.142 4.338 4.480 -0.000 0.000 0.263 229 M C 1.334 177.605 176.300 -0.047 0.000 1.065 229 M CA 1.906 57.177 55.300 -0.048 0.000 1.122 229 M CB 0.041 32.584 32.600 -0.094 0.000 1.365 229 M HN 0.203 nan 8.290 nan 0.000 0.411 230 T N 0.757 115.280 114.554 -0.052 0.000 2.770 230 T HA -0.012 4.338 4.350 -0.000 0.000 0.263 230 T C 1.782 176.471 174.700 -0.019 0.000 1.039 230 T CA 1.435 63.513 62.100 -0.037 0.000 1.142 230 T CB -0.428 68.420 68.868 -0.033 0.000 0.868 230 T HN 0.561 nan 8.240 nan 0.000 0.435 231 A N 1.842 124.656 122.820 -0.009 0.000 1.908 231 A HA -0.096 4.224 4.320 -0.000 0.000 0.218 231 A C 2.257 179.839 177.584 -0.003 0.000 1.181 231 A CA 1.478 53.514 52.037 -0.002 0.000 0.627 231 A CB -0.565 18.439 19.000 0.006 0.000 0.818 231 A HN 0.304 nan 8.150 nan 0.000 0.445 232 M N -0.638 118.959 119.600 -0.005 0.000 2.319 232 M HA -0.065 4.415 4.480 -0.000 0.000 0.265 232 M C 1.633 177.930 176.300 -0.006 0.000 1.068 232 M CA 1.587 56.886 55.300 -0.003 0.000 1.118 232 M CB -1.394 31.206 32.600 -0.002 0.000 1.395 232 M HN 0.613 nan 8.290 nan 0.000 0.435 233 D N 0.578 120.972 120.400 -0.011 0.000 2.117 233 D HA -0.156 4.484 4.640 -0.000 0.000 0.198 233 D C 1.565 177.859 176.300 -0.010 0.000 0.982 233 D CA 1.307 55.300 54.000 -0.012 0.000 0.828 233 D CB 0.172 40.961 40.800 -0.018 0.000 0.967 233 D HN 0.193 nan 8.370 nan 0.000 0.464 234 N N 0.075 118.769 118.700 -0.010 0.000 2.171 234 N HA -0.022 4.718 4.740 -0.000 0.000 0.184 234 N C 1.634 177.141 175.510 -0.006 0.000 1.021 234 N CA 1.299 54.344 53.050 -0.009 0.000 0.854 234 N CB -0.637 37.844 38.487 -0.009 0.000 0.994 234 N HN 0.271 nan 8.380 nan 0.000 0.426 235 A N -0.042 122.776 122.820 -0.004 0.000 1.972 235 A HA -0.076 4.244 4.320 -0.000 0.000 0.219 235 A C 2.429 180.011 177.584 -0.003 0.000 1.169 235 A CA 1.711 53.747 52.037 -0.002 0.000 0.635 235 A CB -0.692 18.308 19.000 0.000 0.000 0.810 235 A HN 0.291 nan 8.150 nan 0.000 0.446 236 S N -0.843 114.855 115.700 -0.004 0.000 2.395 236 S HA -0.083 4.387 4.470 -0.000 0.000 0.225 236 S C 2.006 176.603 174.600 -0.004 0.000 1.027 236 S CA 1.427 59.625 58.200 -0.004 0.000 0.965 236 S CB -0.214 62.984 63.200 -0.004 0.000 0.812 236 S HN 0.610 nan 8.310 nan 0.000 0.482 237 K N 0.974 121.371 120.400 -0.005 0.000 2.057 237 K HA 0.028 4.348 4.320 -0.000 0.000 0.206 237 K C 1.906 178.503 176.600 -0.004 0.000 1.050 237 K CA 1.274 57.558 56.287 -0.005 0.000 0.935 237 K CB -0.179 32.317 32.500 -0.006 0.000 0.715 237 K HN 0.288 nan 8.250 nan 0.000 0.439 238 N N 1.120 119.817 118.700 -0.004 0.000 2.142 238 N HA -0.131 4.609 4.740 -0.000 0.000 0.186 238 N C 1.759 177.268 175.510 -0.002 0.000 1.023 238 N CA 1.316 54.364 53.050 -0.003 0.000 0.852 238 N CB -0.324 38.161 38.487 -0.003 0.000 0.998 238 N HN 0.157 nan 8.380 nan 0.000 0.424 239 A N 0.342 123.160 122.820 -0.003 0.000 1.908 239 A HA -0.112 4.208 4.320 -0.000 0.000 0.218 239 A C 2.540 180.122 177.584 -0.005 0.000 1.181 239 A CA 1.812 53.847 52.037 -0.004 0.000 0.627 239 A CB -0.825 18.172 19.000 -0.005 0.000 0.818 239 A HN 0.273 nan 8.150 nan 0.000 0.445 240 S N -1.011 114.686 115.700 -0.005 0.000 2.402 240 S HA -0.117 4.353 4.470 -0.000 0.000 0.229 240 S C 1.916 176.514 174.600 -0.003 0.000 1.021 240 S CA 1.308 59.505 58.200 -0.005 0.000 0.974 240 S CB -0.252 62.945 63.200 -0.005 0.000 0.800 240 S HN 0.676 nan 8.310 nan 0.000 0.484 241 E N 0.397 120.596 120.200 -0.002 0.000 2.047 241 E HA -0.126 4.224 4.350 -0.000 0.000 0.191 241 E C 2.047 178.648 176.600 0.002 0.000 0.987 241 E CA 1.044 57.444 56.400 0.000 0.000 0.799 241 E CB -0.178 29.521 29.700 -0.000 0.000 0.752 241 E HN 0.464 nan 8.360 nan 0.000 0.449 242 M N 0.537 120.138 119.600 0.001 0.000 2.213 242 M HA -0.148 4.332 4.480 -0.000 0.000 0.263 242 M C 1.948 178.250 176.300 0.003 0.000 1.062 242 M CA 1.220 56.522 55.300 0.003 0.000 1.105 242 M CB 0.071 32.672 32.600 0.002 0.000 1.385 242 M HN 0.096 nan 8.290 nan 0.000 0.417 243 I N -0.056 120.513 120.570 -0.002 0.000 2.202 243 I HA -0.307 3.863 4.170 -0.000 0.000 0.242 243 I C 1.827 177.943 176.117 -0.002 0.000 1.091 243 I CA 1.159 62.455 61.300 -0.007 0.000 1.368 243 I CB -0.574 37.417 38.000 -0.014 0.000 1.058 243 I HN 0.241 nan 8.210 nan 0.000 0.410 244 D N 0.859 121.260 120.400 0.002 0.000 2.123 244 D HA -0.229 4.411 4.640 -0.000 0.000 0.196 244 D C 2.066 178.376 176.300 0.017 0.000 0.992 244 D CA 1.342 55.346 54.000 0.008 0.000 0.833 244 D CB -0.144 40.660 40.800 0.006 0.000 0.954 244 D HN 0.259 nan 8.370 nan 0.000 0.455 245 K N 0.383 120.793 120.400 0.016 0.000 2.057 245 K HA -0.029 4.291 4.320 -0.000 0.000 0.206 245 K C 2.290 178.911 176.600 0.034 0.000 1.050 245 K CA 0.557 56.857 56.287 0.021 0.000 0.935 245 K CB -0.095 32.415 32.500 0.016 0.000 0.715 245 K HN 0.040 nan 8.250 nan 0.000 0.439 246 L N 0.234 121.477 121.223 0.033 0.000 2.217 246 L HA -0.127 4.213 4.340 -0.000 0.000 0.211 246 L C 2.145 179.065 176.870 0.083 0.000 1.107 246 L CA 1.076 55.947 54.840 0.052 0.000 0.783 246 L CB -0.284 41.796 42.059 0.035 0.000 0.919 246 L HN 0.279 nan 8.230 nan 0.000 0.442 247 T N 0.165 114.752 114.554 0.055 0.000 2.777 247 T HA -0.146 4.204 4.350 -0.000 0.000 0.266 247 T C 1.935 176.714 174.700 0.131 0.000 1.040 247 T CA 1.135 63.281 62.100 0.076 0.000 1.141 247 T CB -0.189 68.694 68.868 0.024 0.000 0.868 247 T HN 0.201 nan 8.240 nan 0.000 0.444 248 L N 0.761 122.034 121.223 0.083 0.000 2.042 248 L HA -0.128 4.212 4.340 -0.000 0.000 0.210 248 L C 2.887 179.802 176.870 0.076 0.000 1.076 248 L CA 1.244 56.126 54.840 0.071 0.000 0.749 248 L CB -1.201 40.883 42.059 0.042 0.000 0.893 248 L HN 0.290 nan 8.230 nan 0.000 0.432 249 T N -0.254 114.350 114.554 0.083 0.000 2.777 249 T HA -0.200 4.150 4.350 -0.000 0.000 0.266 249 T C 1.597 176.346 174.700 0.081 0.000 1.040 249 T CA 1.355 63.495 62.100 0.067 0.000 1.141 249 T CB -0.355 68.551 68.868 0.064 0.000 0.868 249 T HN 0.265 nan 8.240 nan 0.000 0.444 250 F N 2.856 122.805 119.950 -0.001 0.000 2.102 250 F HA -0.123 4.404 4.527 -0.000 0.000 0.298 250 F C 2.078 177.877 175.800 -0.000 0.000 1.105 250 F CA 1.163 59.163 58.000 -0.000 0.000 1.239 250 F CB -0.355 38.644 39.000 -0.000 0.000 0.991 250 F HN 0.027 nan 8.300 nan 0.000 0.474 251 N N 0.634 119.404 118.700 0.116 0.000 2.244 251 N HA -0.121 4.619 4.740 -0.000 0.000 0.183 251 N C 1.940 177.401 175.510 -0.083 0.000 1.016 251 N CA 1.086 54.137 53.050 0.003 0.000 0.866 251 N CB -0.368 38.188 38.487 0.116 0.000 0.980 251 N HN 0.411 nan 8.380 nan 0.000 0.430 252 R N 0.042 120.511 120.500 -0.052 0.000 2.075 252 R HA -0.006 4.334 4.340 -0.000 0.000 0.232 252 R C 1.972 178.212 176.300 -0.100 0.000 1.126 252 R CA 1.452 57.517 56.100 -0.057 0.000 0.963 252 R CB -0.403 29.881 30.300 -0.027 0.000 0.858 252 R HN 0.197 nan 8.270 nan 0.000 0.435 253 T N 0.641 115.109 114.554 -0.145 0.000 2.777 253 T HA -0.136 4.214 4.350 -0.000 0.000 0.266 253 T C 1.763 176.318 174.700 -0.242 0.000 1.040 253 T CA 1.080 63.077 62.100 -0.173 0.000 1.141 253 T CB -0.161 68.604 68.868 -0.172 0.000 0.868 253 T HN 0.285 nan 8.240 nan 0.000 0.444 254 R N 1.092 121.353 120.500 -0.398 0.000 2.083 254 R HA -0.151 4.189 4.340 -0.000 0.000 0.237 254 R C 2.383 178.569 176.300 -0.190 0.000 1.137 254 R CA 1.668 57.535 56.100 -0.388 0.000 0.951 254 R CB -0.212 29.767 30.300 -0.535 0.000 0.851 254 R HN 0.508 nan 8.270 nan 0.000 0.434 255 Q N -0.375 119.341 119.800 -0.141 0.000 2.084 255 Q HA -0.101 4.238 4.340 -0.000 0.000 0.202 255 Q C 2.167 178.125 176.000 -0.069 0.000 0.978 255 Q CA 1.522 57.277 55.803 -0.081 0.000 0.844 255 Q CB -0.102 28.602 28.738 -0.056 0.000 0.898 255 Q HN 0.454 nan 8.270 nan 0.000 0.426 256 A N 0.551 123.325 122.820 -0.076 0.000 1.898 256 A HA -0.112 4.208 4.320 -0.000 0.000 0.216 256 A C 2.363 179.912 177.584 -0.058 0.000 1.181 256 A CA 1.101 53.103 52.037 -0.058 0.000 0.620 256 A CB -0.651 18.316 19.000 -0.055 0.000 0.819 256 A HN 0.196 nan 8.150 nan 0.000 0.442 257 V N 0.222 120.091 119.914 -0.076 0.000 2.332 257 V HA -0.289 3.830 4.120 -0.000 0.000 0.248 257 V C 2.416 178.480 176.094 -0.050 0.000 1.055 257 V CA 2.166 64.427 62.300 -0.065 0.000 1.038 257 V CB -0.656 31.117 31.823 -0.083 0.000 0.651 257 V HN 0.580 nan 8.190 nan 0.000 0.450 258 I N -0.338 120.200 120.570 -0.053 0.000 2.163 258 I HA -0.217 3.953 4.170 -0.000 0.000 0.240 258 I C 2.554 178.654 176.117 -0.029 0.000 1.081 258 I CA 1.897 63.175 61.300 -0.037 0.000 1.353 258 I CB -0.753 37.225 38.000 -0.037 0.000 1.054 258 I HN 0.304 nan 8.210 nan 0.000 0.407 259 T N 0.751 115.286 114.554 -0.031 0.000 2.622 259 T HA -0.282 4.068 4.350 -0.000 0.000 0.266 259 T C 1.899 176.586 174.700 -0.022 0.000 1.047 259 T CA 1.807 63.893 62.100 -0.024 0.000 1.159 259 T CB -0.338 68.516 68.868 -0.024 0.000 0.863 259 T HN 0.300 nan 8.240 nan 0.000 0.422 260 K N 1.112 121.498 120.400 -0.025 0.000 2.034 260 K HA -0.258 4.062 4.320 -0.000 0.000 0.214 260 K C 2.387 178.976 176.600 -0.018 0.000 1.051 260 K CA 2.073 58.348 56.287 -0.021 0.000 0.931 260 K CB -0.213 32.273 32.500 -0.024 0.000 0.715 260 K HN 0.482 nan 8.250 nan 0.000 0.446 261 E N 0.081 120.270 120.200 -0.019 0.000 2.085 261 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 261 E C 2.076 178.669 176.600 -0.013 0.000 0.994 261 E CA 1.050 57.441 56.400 -0.016 0.000 0.801 261 E CB -0.052 29.638 29.700 -0.016 0.000 0.743 261 E HN 0.259 nan 8.360 nan 0.000 0.453 262 L N 1.184 122.399 121.223 -0.013 0.000 2.046 262 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 262 L C 2.138 179.002 176.870 -0.010 0.000 1.077 262 L CA 1.443 56.277 54.840 -0.011 0.000 0.747 262 L CB -0.566 41.486 42.059 -0.011 0.000 0.896 262 L HN 0.284 nan 8.230 nan 0.000 0.432 263 I N -0.794 119.770 120.570 -0.011 0.000 2.226 263 I HA -0.309 3.861 4.170 -0.000 0.000 0.245 263 I C 2.321 178.433 176.117 -0.008 0.000 1.100 263 I CA 1.202 62.496 61.300 -0.009 0.000 1.374 263 I CB -0.333 37.661 38.000 -0.010 0.000 1.057 263 I HN 0.329 nan 8.210 nan 0.000 0.413 264 E N 0.972 121.167 120.200 -0.009 0.000 2.085 264 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 264 E C 2.261 178.857 176.600 -0.006 0.000 0.994 264 E CA 1.346 57.742 56.400 -0.008 0.000 0.801 264 E CB -0.070 29.625 29.700 -0.008 0.000 0.743 264 E HN 0.482 nan 8.360 nan 0.000 0.453 265 I N 0.614 121.180 120.570 -0.006 0.000 2.202 265 I HA -0.250 3.919 4.170 -0.000 0.000 0.242 265 I C 2.108 178.222 176.117 -0.005 0.000 1.091 265 I CA 0.529 61.826 61.300 -0.005 0.000 1.368 265 I CB -0.147 37.849 38.000 -0.005 0.000 1.058 265 I HN 0.137 nan 8.210 nan 0.000 0.410 266 I N 0.633 121.200 120.570 -0.005 0.000 2.208 266 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 266 I C 2.673 178.787 176.117 -0.004 0.000 1.097 266 I CA 1.559 62.856 61.300 -0.005 0.000 1.363 266 I CB -1.262 36.735 38.000 -0.005 0.000 1.051 266 I HN 0.167 nan 8.210 nan 0.000 0.413 267 S N 0.643 116.340 115.700 -0.005 0.000 2.383 267 S HA -0.091 4.379 4.470 -0.000 0.000 0.227 267 S C 2.151 176.748 174.600 -0.004 0.000 1.026 267 S CA 1.182 59.379 58.200 -0.004 0.000 0.981 267 S CB -0.747 62.450 63.200 -0.005 0.000 0.818 267 S HN 0.597 nan 8.310 nan 0.000 0.472 268 G N 1.355 110.153 108.800 -0.004 0.000 2.418 268 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.217 268 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.217 268 G C 1.540 176.439 174.900 -0.003 0.000 1.158 268 G CA 0.842 45.940 45.100 -0.003 0.000 0.771 268 G HN 0.576 nan 8.290 nan 0.000 0.545 269 A N 1.027 123.845 122.820 -0.003 0.000 1.930 269 A HA 0.378 4.697 4.320 -0.000 0.000 0.217 269 A C 2.742 180.325 177.584 -0.003 0.000 1.175 269 A CA 2.016 54.051 52.037 -0.003 0.000 0.627 269 A CB -0.621 18.377 19.000 -0.003 0.000 0.815 269 A HN 0.725 nan 8.150 nan 0.000 0.443 270 A N -0.443 122.376 122.820 -0.003 0.000 2.014 270 A HA 0.323 4.643 4.320 -0.000 0.000 0.218 270 A C 2.243 179.826 177.584 -0.002 0.000 1.163 270 A CA 1.507 53.543 52.037 -0.003 0.000 0.652 270 A CB -0.620 18.378 19.000 -0.003 0.000 0.808 270 A HN 0.976 nan 8.150 nan 0.000 0.449 271 A N -0.683 122.135 122.820 -0.003 0.000 2.208 271 A HA 0.406 4.726 4.320 -0.000 0.000 0.209 271 A C 1.091 178.674 177.584 -0.002 0.000 1.161 271 A CA -0.054 51.982 52.037 -0.002 0.000 0.782 271 A CB -0.360 18.639 19.000 -0.002 0.000 0.816 271 A HN 0.452 nan 8.150 nan 0.000 0.477 272 L N 0.000 121.222 121.223 -0.002 0.000 2.949 272 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 272 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 272 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 272 L HN 0.000 nan 8.230 nan 0.000 0.502