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 1jig_1_C DATA FIRST_RESID 2 DATA SEQUENCE STKTNVVEVL NKQVANWNVL YVKLHNYHWY VTGPHFFTLH EKFEEFYNEA DATA SEQUENCE GTYIDELAER ILALEGKPLA TMKEYLATSS VNEGTSKESA EEMVQTLVND DATA SEQUENCE YSALIQELKE GMEVAGEAGD ATSADMLLAI HTTLEQHVWM LSAFLK 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.603 174.600 0.005 0.000 1.055 2 S CA 0.000 58.203 58.200 0.005 0.000 1.107 2 S CB 0.000 63.203 63.200 0.005 0.000 0.593 3 T N -1.088 113.469 114.554 0.006 0.000 2.940 3 T HA 0.531 4.882 4.350 0.003 0.000 0.288 3 T C 1.139 175.843 174.700 0.007 0.000 1.045 3 T CA -0.874 61.229 62.100 0.006 0.000 1.018 3 T CB 1.305 70.176 68.868 0.005 0.000 1.151 3 T HN 0.744 nan 8.240 nan 0.000 0.529 4 K N 0.060 120.464 120.400 0.007 0.000 2.147 4 K HA -0.121 4.201 4.320 0.003 0.000 0.205 4 K C 1.775 178.382 176.600 0.011 0.000 1.049 4 K CA 1.690 57.982 56.287 0.008 0.000 0.936 4 K CB -1.112 31.392 32.500 0.006 0.000 0.722 4 K HN 0.514 nan 8.250 nan 0.000 0.446 5 T N 1.415 115.975 114.554 0.010 0.000 2.821 5 T HA -0.082 4.270 4.350 0.003 0.000 0.267 5 T C 1.426 176.134 174.700 0.014 0.000 1.046 5 T CA 1.699 63.806 62.100 0.011 0.000 1.139 5 T CB -0.385 68.488 68.868 0.009 0.000 0.871 5 T HN 0.468 nan 8.240 nan 0.000 0.454 6 N N 0.484 119.192 118.700 0.013 0.000 2.120 6 N HA -0.083 4.659 4.740 0.003 0.000 0.188 6 N C 1.817 177.338 175.510 0.019 0.000 1.024 6 N CA 0.905 53.963 53.050 0.014 0.000 0.852 6 N CB -0.175 38.319 38.487 0.011 0.000 1.003 6 N HN 0.147 nan 8.380 nan 0.000 0.424 7 V N 0.667 120.592 119.914 0.018 0.000 2.358 7 V HA -0.155 3.967 4.120 0.003 0.000 0.246 7 V C 2.232 178.343 176.094 0.030 0.000 1.047 7 V CA 1.173 63.488 62.300 0.024 0.000 1.035 7 V CB -0.445 31.390 31.823 0.019 0.000 0.658 7 V HN 0.144 nan 8.190 nan 0.000 0.452 8 V N 0.383 120.313 119.914 0.026 0.000 2.392 8 V HA -0.214 3.908 4.120 0.003 0.000 0.249 8 V C 2.645 178.761 176.094 0.037 0.000 1.059 8 V CA 1.933 64.251 62.300 0.030 0.000 1.051 8 V CB -0.670 31.168 31.823 0.024 0.000 0.658 8 V HN 0.609 nan 8.190 nan 0.000 0.455 9 E N 0.691 120.909 120.200 0.031 0.000 2.047 9 E HA -0.167 4.185 4.350 0.003 0.000 0.191 9 E C 2.420 179.043 176.600 0.038 0.000 0.987 9 E CA 1.748 58.167 56.400 0.032 0.000 0.799 9 E CB -1.017 28.697 29.700 0.023 0.000 0.752 9 E HN 0.643 nan 8.360 nan 0.000 0.449 10 V N -0.313 119.624 119.914 0.038 0.000 2.407 10 V HA -0.213 3.908 4.120 0.003 0.000 0.248 10 V C 2.305 178.439 176.094 0.067 0.000 1.055 10 V CA 1.325 63.651 62.300 0.044 0.000 1.049 10 V CB -0.724 31.125 31.823 0.043 0.000 0.662 10 V HN 0.019 nan 8.190 nan 0.000 0.455 11 L N 1.221 122.489 121.223 0.074 0.000 2.093 11 L HA -0.030 4.311 4.340 0.003 0.000 0.208 11 L C 2.533 179.470 176.870 0.111 0.000 1.085 11 L CA 1.746 56.647 54.840 0.102 0.000 0.755 11 L CB -1.634 40.470 42.059 0.076 0.000 0.904 11 L HN 0.390 nan 8.230 nan 0.000 0.435 12 N N -0.378 118.374 118.700 0.087 0.000 2.270 12 N HA -0.184 4.558 4.740 0.003 0.000 0.181 12 N C 1.857 177.422 175.510 0.091 0.000 1.016 12 N CA 0.750 53.859 53.050 0.099 0.000 0.870 12 N CB 0.026 38.564 38.487 0.085 0.000 0.979 12 N HN 0.374 nan 8.380 nan 0.000 0.431 13 K N 0.699 121.133 120.400 0.058 0.000 2.097 13 K HA -0.092 4.229 4.320 0.003 0.000 0.206 13 K C 1.528 178.113 176.600 -0.025 0.000 1.049 13 K CA 1.023 57.321 56.287 0.018 0.000 0.933 13 K CB 0.249 32.746 32.500 -0.005 0.000 0.717 13 K HN 0.019 nan 8.250 nan 0.000 0.442 14 Q N 0.167 119.978 119.800 0.017 0.000 2.187 14 Q HA -0.052 4.290 4.340 0.003 0.000 0.199 14 Q C 2.194 178.304 176.000 0.183 0.000 0.957 14 Q CA 0.806 56.596 55.803 -0.022 0.000 0.857 14 Q CB -0.113 28.778 28.738 0.255 0.000 0.929 14 Q HN 0.171 nan 8.270 nan 0.000 0.453 15 V N 1.409 121.438 119.914 0.191 0.000 2.295 15 V HA -0.271 3.850 4.120 0.003 0.000 0.246 15 V C 2.371 178.405 176.094 -0.100 0.000 1.049 15 V CA 1.894 64.275 62.300 0.135 0.000 1.024 15 V CB -1.098 30.807 31.823 0.137 0.000 0.648 15 V HN 0.323 nan 8.190 nan 0.000 0.447 16 A N 0.427 123.212 122.820 -0.058 0.000 1.858 16 A HA -0.241 4.081 4.320 0.003 0.000 0.216 16 A C 2.077 179.547 177.584 -0.190 0.000 1.190 16 A CA 2.098 54.061 52.037 -0.124 0.000 0.617 16 A CB -0.751 18.322 19.000 0.122 0.000 0.827 16 A HN 0.590 nan 8.150 nan 0.000 0.443 17 N N -0.705 117.883 118.700 -0.186 0.000 2.069 17 N HA -0.174 4.568 4.740 0.003 0.000 0.191 17 N C 1.479 176.817 175.510 -0.286 0.000 1.031 17 N CA 1.401 54.271 53.050 -0.300 0.000 0.852 17 N CB -0.457 37.716 38.487 -0.525 0.000 1.018 17 N HN 0.724 nan 8.380 nan 0.000 0.423 18 W N 1.834 123.099 121.300 -0.058 0.000 2.595 18 W HA 0.136 4.799 4.660 0.006 0.000 0.257 18 W C 1.768 178.254 176.519 -0.054 0.000 1.267 18 W CA 0.130 57.465 57.345 -0.017 0.000 1.300 18 W CB -0.666 28.828 29.460 0.056 0.000 1.120 18 W HN 0.209 nan 8.180 nan 0.000 0.618 19 N N 0.032 118.696 118.700 -0.061 0.000 2.207 19 N HA -0.114 4.627 4.740 0.003 0.000 0.182 19 N C 1.748 177.252 175.510 -0.009 0.000 1.020 19 N CA 1.298 54.246 53.050 -0.170 0.000 0.858 19 N CB -0.281 37.756 38.487 -0.751 0.000 0.991 19 N HN -0.088 nan 8.380 nan 0.000 0.427 20 V N 2.189 122.069 119.914 -0.057 0.000 2.407 20 V HA -0.157 3.965 4.120 0.003 0.000 0.248 20 V C 2.406 178.485 176.094 -0.026 0.000 1.055 20 V CA 1.026 63.313 62.300 -0.023 0.000 1.049 20 V CB -0.336 31.455 31.823 -0.055 0.000 0.662 20 V HN 0.300 nan 8.190 nan 0.000 0.455 21 L N -1.089 120.129 121.223 -0.009 0.000 2.156 21 L HA -0.148 4.194 4.340 0.003 0.000 0.208 21 L C 2.347 179.265 176.870 0.080 0.000 1.095 21 L CA 2.060 56.896 54.840 -0.007 0.000 0.770 21 L CB -1.210 40.889 42.059 0.066 0.000 0.914 21 L HN 0.481 nan 8.230 nan 0.000 0.439 22 Y N 0.302 120.639 120.300 0.062 0.000 2.128 22 Y HA -0.254 4.297 4.550 0.001 0.000 0.284 22 Y C 2.503 178.445 175.900 0.071 0.000 1.154 22 Y CA 1.836 60.007 58.100 0.118 0.000 1.149 22 Y CB -0.124 38.407 38.460 0.118 0.000 0.976 22 Y HN -0.113 nan 8.280 nan 0.000 0.505 23 V N 0.775 120.748 119.914 0.098 0.000 2.307 23 V HA -0.287 3.835 4.120 0.003 0.000 0.245 23 V C 2.388 178.368 176.094 -0.190 0.000 1.045 23 V CA 2.287 64.550 62.300 -0.062 0.000 1.024 23 V CB -0.670 31.167 31.823 0.024 0.000 0.651 23 V HN 0.331 nan 8.190 nan 0.000 0.449 24 K N -0.218 120.048 120.400 -0.223 0.000 2.097 24 K HA -0.147 4.174 4.320 0.003 0.000 0.206 24 K C 2.095 178.325 176.600 -0.617 0.000 1.049 24 K CA 1.439 57.463 56.287 -0.438 0.000 0.933 24 K CB -0.182 32.036 32.500 -0.469 0.000 0.717 24 K HN 0.380 nan 8.250 nan 0.000 0.442 25 L N -0.133 120.824 121.223 -0.442 0.000 2.141 25 L HA -0.172 4.170 4.340 0.003 0.000 0.209 25 L C 2.456 179.032 176.870 -0.490 0.000 1.094 25 L CA 0.899 55.487 54.840 -0.420 0.000 0.763 25 L CB -0.445 41.501 42.059 -0.189 0.000 0.908 25 L HN 0.345 nan 8.230 nan 0.000 0.437 26 H N -0.679 117.971 119.070 -0.701 0.000 2.357 26 H HA -0.164 4.394 4.556 0.002 0.000 0.301 26 H C 2.027 176.679 175.328 -1.126 0.000 1.082 26 H CA 1.841 57.183 56.048 -1.177 0.000 1.342 26 H CB -0.034 28.843 29.762 -1.474 0.000 1.389 26 H HN 0.440 nan 8.280 nan 0.000 0.511 27 N N -0.013 118.424 118.700 -0.440 0.000 2.036 27 N HA -0.213 4.528 4.740 0.003 0.000 0.195 27 N C 1.579 177.313 175.510 0.373 0.000 1.037 27 N CA 1.286 54.397 53.050 0.101 0.000 0.855 27 N CB -0.057 38.443 38.487 0.022 0.000 1.033 27 N HN 0.120 nan 8.380 nan 0.000 0.423 28 Y N -0.170 120.092 120.300 -0.064 0.000 2.293 28 Y HA -0.103 4.448 4.550 0.002 0.000 0.291 28 Y C 2.412 178.456 175.900 0.241 0.000 1.137 28 Y CA 1.125 59.204 58.100 -0.035 0.000 1.202 28 Y CB -1.363 36.744 38.460 -0.588 0.000 0.990 28 Y HN 0.384 nan 8.280 nan 0.000 0.537 29 H N -1.055 118.105 119.070 0.151 0.000 2.387 29 H HA -0.184 4.373 4.556 0.002 0.000 0.299 29 H C 1.602 177.116 175.328 0.310 0.000 1.090 29 H CA 2.267 58.389 56.048 0.124 0.000 1.332 29 H CB -0.252 29.322 29.762 -0.314 0.000 1.386 29 H HN 0.116 nan 8.280 nan 0.000 0.516 30 W N -0.619 120.799 121.300 0.197 0.000 2.494 30 W HA 0.010 4.671 4.660 0.001 0.000 0.286 30 W C 1.303 177.769 176.519 -0.088 0.000 1.218 30 W CA 0.404 57.740 57.345 -0.014 0.000 1.313 30 W CB -1.064 28.299 29.460 -0.162 0.000 1.105 30 W HN 0.273 nan 8.180 nan 0.000 0.561 31 Y N 0.774 121.324 120.300 0.416 0.000 2.466 31 Y HA 0.070 4.621 4.550 0.003 0.000 0.272 31 Y C 1.372 177.409 175.900 0.229 0.000 1.169 31 Y CA -0.479 57.791 58.100 0.283 0.000 1.285 31 Y CB -0.816 37.791 38.460 0.246 0.000 1.078 31 Y HN -0.375 nan 8.280 nan 0.000 0.523 32 V N 0.163 120.304 119.914 0.379 0.000 2.763 32 V HA 0.421 4.543 4.120 0.003 0.000 0.306 32 V C 0.286 176.590 176.094 0.351 0.000 1.059 32 V CA -0.168 62.313 62.300 0.302 0.000 1.138 32 V CB 0.466 32.417 31.823 0.213 0.000 0.940 32 V HN 0.279 nan 8.190 nan 0.000 0.489 33 T N 0.203 114.906 114.554 0.248 0.000 2.812 33 T HA 0.899 5.250 4.350 0.003 0.000 0.294 33 T C 0.117 174.907 174.700 0.150 0.000 1.159 33 T CA -0.165 62.041 62.100 0.177 0.000 1.008 33 T CB 1.316 70.236 68.868 0.085 0.000 1.289 33 T HN 2.647 nan 8.240 nan 0.000 0.514 34 G N 1.180 110.032 108.800 0.087 0.000 2.612 34 G HA2 0.082 4.043 3.960 0.003 0.000 0.686 34 G HA3 0.082 4.043 3.960 0.003 0.000 0.686 34 G C -2.019 172.941 174.900 0.100 0.000 1.274 34 G CA -0.293 44.868 45.100 0.102 0.000 0.849 34 G HN 0.748 nan 8.290 nan 0.000 0.595 35 P HA -0.105 nan 4.420 nan 0.000 0.226 35 P C 0.660 177.897 177.300 -0.105 0.000 1.146 35 P CA 1.440 64.529 63.100 -0.018 0.000 0.773 35 P CB -0.105 31.554 31.700 -0.069 0.000 0.772 36 H N -2.359 116.786 119.070 0.125 0.000 2.524 36 H HA 0.200 4.758 4.556 0.002 0.000 0.299 36 H C 1.224 176.576 175.328 0.041 0.000 1.074 36 H CA -0.423 55.708 56.048 0.138 0.000 1.115 36 H CB -0.744 29.171 29.762 0.254 0.000 1.522 36 H HN 0.035 nan 8.280 nan 0.000 0.543 37 F N 0.315 120.218 119.950 -0.079 0.000 2.075 37 F HA -0.218 4.311 4.527 0.003 0.000 0.297 37 F C 1.278 176.929 175.800 -0.249 0.000 1.113 37 F CA 1.498 59.351 58.000 -0.244 0.000 1.218 37 F CB -0.328 38.370 39.000 -0.504 0.000 0.984 37 F HN 0.107 nan 8.300 nan 0.000 0.472 38 F N 0.429 120.365 119.950 -0.022 0.000 2.126 38 F HA -0.182 4.347 4.527 0.003 0.000 0.299 38 F C 2.906 178.586 175.800 -0.199 0.000 1.096 38 F CA 1.811 59.745 58.000 -0.111 0.000 1.255 38 F CB -1.617 37.420 39.000 0.063 0.000 0.997 38 F HN 0.101 nan 8.300 nan 0.000 0.479 39 T N -0.122 114.436 114.554 0.007 0.000 2.643 39 T HA -0.147 4.204 4.350 0.003 0.000 0.264 39 T C 2.049 176.525 174.700 -0.372 0.000 1.045 39 T CA 1.417 63.454 62.100 -0.104 0.000 1.155 39 T CB -0.375 68.509 68.868 0.027 0.000 0.863 39 T HN -0.026 nan 8.240 nan 0.000 0.420 40 L N 0.771 121.683 121.223 -0.518 0.000 2.017 40 L HA 0.045 4.386 4.340 0.003 0.000 0.208 40 L C 2.397 178.647 176.870 -1.033 0.000 1.073 40 L CA 2.057 56.275 54.840 -1.038 0.000 0.745 40 L CB -1.687 39.814 42.059 -0.930 0.000 0.894 40 L HN 0.533 nan 8.230 nan 0.000 0.432 41 H N -0.082 118.509 119.070 -0.798 0.000 2.289 41 H HA -0.176 4.381 4.556 0.003 0.000 0.294 41 H C 2.147 177.335 175.328 -0.233 0.000 1.095 41 H CA 2.145 57.826 56.048 -0.613 0.000 1.256 41 H CB 0.225 29.298 29.762 -1.149 0.000 1.359 41 H HN 0.261 nan 8.280 nan 0.000 0.487 42 E N 0.201 120.225 120.200 -0.293 0.000 2.047 42 E HA -0.133 4.218 4.350 0.003 0.000 0.191 42 E C 2.322 178.692 176.600 -0.382 0.000 0.987 42 E CA 0.868 57.119 56.400 -0.249 0.000 0.799 42 E CB -0.149 29.464 29.700 -0.145 0.000 0.752 42 E HN 0.252 nan 8.360 nan 0.000 0.449 43 K N 0.400 120.472 120.400 -0.548 0.000 2.044 43 K HA -0.129 4.193 4.320 0.003 0.000 0.210 43 K C 1.863 177.927 176.600 -0.893 0.000 1.049 43 K CA 1.027 56.831 56.287 -0.804 0.000 0.927 43 K CB -0.528 31.421 32.500 -0.917 0.000 0.713 43 K HN 0.040 nan 8.250 nan 0.000 0.443 44 F N 1.347 120.963 119.950 -0.557 0.000 2.269 44 F HA -0.065 4.463 4.527 0.002 0.000 0.301 44 F C 2.261 177.857 175.800 -0.340 0.000 1.082 44 F CA 0.859 58.662 58.000 -0.329 0.000 1.360 44 F CB -0.670 38.272 39.000 -0.097 0.000 1.041 44 F HN 0.202 nan 8.300 nan 0.000 0.512 45 E N 0.542 120.568 120.200 -0.290 0.000 2.072 45 E HA -0.156 4.196 4.350 0.003 0.000 0.191 45 E C 2.039 178.315 176.600 -0.540 0.000 0.985 45 E CA 0.889 56.989 56.400 -0.500 0.000 0.801 45 E CB 0.093 29.488 29.700 -0.508 0.000 0.750 45 E HN 0.296 nan 8.360 nan 0.000 0.452 46 E N 0.149 120.103 120.200 -0.410 0.000 2.077 46 E HA -0.156 4.196 4.350 0.003 0.000 0.193 46 E C 2.007 178.541 176.600 -0.110 0.000 0.989 46 E CA 0.627 56.844 56.400 -0.304 0.000 0.800 46 E CB -0.457 29.073 29.700 -0.285 0.000 0.746 46 E HN 0.269 nan 8.360 nan 0.000 0.452 47 F N 0.766 120.623 119.950 -0.155 0.000 2.126 47 F HA -0.203 4.325 4.527 0.002 0.000 0.299 47 F C 2.498 178.292 175.800 -0.011 0.000 1.096 47 F CA 0.833 58.801 58.000 -0.053 0.000 1.255 47 F CB -1.625 37.399 39.000 0.039 0.000 0.997 47 F HN 0.170 nan 8.300 nan 0.000 0.479 48 Y N 0.629 120.955 120.300 0.044 0.000 2.293 48 Y HA -0.093 4.460 4.550 0.005 0.000 0.291 48 Y C 1.798 177.745 175.900 0.078 0.000 1.137 48 Y CA 1.195 59.253 58.100 -0.070 0.000 1.202 48 Y CB -1.815 36.320 38.460 -0.542 0.000 0.990 48 Y HN 0.127 nan 8.280 nan 0.000 0.537 49 N N 0.217 118.580 118.700 -0.562 0.000 2.120 49 N HA -0.200 4.541 4.740 0.003 0.000 0.188 49 N C 1.893 177.387 175.510 -0.027 0.000 1.024 49 N CA 1.034 53.854 53.050 -0.384 0.000 0.852 49 N CB -0.197 38.020 38.487 -0.450 0.000 1.003 49 N HN 0.394 nan 8.380 nan 0.000 0.424 50 E N 1.315 121.524 120.200 0.014 0.000 2.072 50 E HA -0.116 4.235 4.350 0.003 0.000 0.191 50 E C 1.929 178.565 176.600 0.060 0.000 0.985 50 E CA 0.743 57.171 56.400 0.046 0.000 0.801 50 E CB -0.056 29.678 29.700 0.056 0.000 0.750 50 E HN 0.320 nan 8.360 nan 0.000 0.452 51 A N 0.781 123.690 122.820 0.148 0.000 1.908 51 A HA -0.149 4.173 4.320 0.003 0.000 0.218 51 A C 2.467 180.177 177.584 0.209 0.000 1.181 51 A CA 2.096 54.258 52.037 0.207 0.000 0.627 51 A CB -1.183 18.081 19.000 0.440 0.000 0.818 51 A HN 0.403 nan 8.150 nan 0.000 0.445 52 G N -0.627 108.353 108.800 0.300 0.000 2.418 52 G HA2 -0.199 3.762 3.960 0.003 0.000 0.217 52 G HA3 -0.199 3.762 3.960 0.003 0.000 0.217 52 G C 1.760 176.688 174.900 0.047 0.000 1.158 52 G CA 2.104 47.297 45.100 0.154 0.000 0.771 52 G HN 0.704 nan 8.290 nan 0.000 0.545 53 T N -2.044 112.539 114.554 0.049 0.000 2.821 53 T HA -0.156 4.196 4.350 0.003 0.000 0.267 53 T C 2.161 176.800 174.700 -0.100 0.000 1.046 53 T CA 1.203 63.294 62.100 -0.015 0.000 1.139 53 T CB -0.490 68.377 68.868 -0.000 0.000 0.871 53 T HN 0.209 nan 8.240 nan 0.000 0.454 54 Y N 2.597 122.745 120.300 -0.253 0.000 2.224 54 Y HA 0.032 4.583 4.550 0.001 0.000 0.289 54 Y C 2.367 178.114 175.900 -0.255 0.000 1.146 54 Y CA 0.903 58.749 58.100 -0.423 0.000 1.182 54 Y CB -0.539 37.337 38.460 -0.973 0.000 0.983 54 Y HN 0.428 nan 8.280 nan 0.000 0.524 55 I N -2.275 118.265 120.570 -0.050 0.000 2.226 55 I HA -0.232 3.939 4.170 0.003 0.000 0.245 55 I C 2.045 178.131 176.117 -0.051 0.000 1.100 55 I CA 2.311 63.609 61.300 -0.002 0.000 1.374 55 I CB -0.550 37.440 38.000 -0.017 0.000 1.057 55 I HN 0.013 nan 8.210 nan 0.000 0.413 56 D N 1.050 121.402 120.400 -0.079 0.000 2.144 56 D HA -0.174 4.468 4.640 0.003 0.000 0.200 56 D C 2.169 178.404 176.300 -0.109 0.000 0.978 56 D CA 1.161 55.118 54.000 -0.073 0.000 0.833 56 D CB 0.075 40.837 40.800 -0.062 0.000 0.961 56 D HN 0.378 nan 8.370 nan 0.000 0.470 57 E N 0.324 120.406 120.200 -0.197 0.000 2.031 57 E HA -0.133 4.218 4.350 0.003 0.000 0.193 57 E C 2.335 178.811 176.600 -0.206 0.000 0.994 57 E CA 0.433 56.683 56.400 -0.250 0.000 0.800 57 E CB -0.512 28.917 29.700 -0.453 0.000 0.752 57 E HN 0.324 nan 8.360 nan 0.000 0.447 58 L N 0.689 121.780 121.223 -0.220 0.000 2.012 58 L HA -0.118 4.223 4.340 0.003 0.000 0.210 58 L C 2.448 179.305 176.870 -0.022 0.000 1.073 58 L CA 1.742 56.529 54.840 -0.087 0.000 0.748 58 L CB -1.584 40.494 42.059 0.031 0.000 0.891 58 L HN 0.074 nan 8.230 nan 0.000 0.431 59 A N -0.344 122.470 122.820 -0.010 0.000 1.902 59 A HA -0.209 4.113 4.320 0.003 0.000 0.217 59 A C 2.162 179.744 177.584 -0.003 0.000 1.181 59 A CA 1.512 53.559 52.037 0.016 0.000 0.623 59 A CB -0.454 18.563 19.000 0.030 0.000 0.818 59 A HN 0.481 nan 8.150 nan 0.000 0.443 60 E N -0.987 119.195 120.200 -0.029 0.000 2.274 60 E HA -0.105 4.246 4.350 0.003 0.000 0.194 60 E C 2.120 178.703 176.600 -0.029 0.000 0.996 60 E CA 0.280 56.662 56.400 -0.029 0.000 0.840 60 E CB 0.000 29.675 29.700 -0.042 0.000 0.772 60 E HN 0.281 nan 8.360 nan 0.000 0.491 61 R N 0.522 121.001 120.500 -0.035 0.000 2.119 61 R HA 0.004 4.345 4.340 0.003 0.000 0.222 61 R C 2.296 178.591 176.300 -0.009 0.000 1.088 61 R CA 0.492 56.575 56.100 -0.028 0.000 0.984 61 R CB -0.519 29.759 30.300 -0.037 0.000 0.884 61 R HN 0.307 nan 8.270 nan 0.000 0.447 62 I N 0.519 121.090 120.570 0.002 0.000 2.315 62 I HA -0.219 3.952 4.170 0.003 0.000 0.248 62 I C 1.371 177.493 176.117 0.008 0.000 1.117 62 I CA 1.067 62.374 61.300 0.013 0.000 1.404 62 I CB 0.097 38.114 38.000 0.028 0.000 1.071 62 I HN 0.007 nan 8.210 nan 0.000 0.419 63 L N 1.286 122.511 121.223 0.004 0.000 2.056 63 L HA -0.132 4.210 4.340 0.003 0.000 0.207 63 L C 2.949 179.819 176.870 -0.002 0.000 1.078 63 L CA 2.043 56.884 54.840 0.002 0.000 0.749 63 L CB -2.138 39.921 42.059 -0.001 0.000 0.901 63 L HN 0.355 nan 8.230 nan 0.000 0.433 64 A N 0.558 123.375 122.820 -0.006 0.000 1.940 64 A HA -0.165 4.156 4.320 0.003 0.000 0.219 64 A C 1.771 179.353 177.584 -0.004 0.000 1.176 64 A CA 1.631 53.664 52.037 -0.007 0.000 0.631 64 A CB -0.655 18.338 19.000 -0.013 0.000 0.814 64 A HN 0.465 nan 8.150 nan 0.000 0.446 65 L N -2.579 118.643 121.223 -0.001 0.000 2.688 65 L HA 0.354 4.696 4.340 0.003 0.000 0.234 65 L C 0.761 177.633 176.870 0.003 0.000 1.192 65 L CA 0.737 55.578 54.840 0.002 0.000 0.984 65 L CB -0.463 41.599 42.059 0.004 0.000 1.232 65 L HN 0.462 nan 8.230 nan 0.000 0.465 66 E N 0.141 120.343 120.200 0.003 0.000 2.868 66 E HA -0.165 4.186 4.350 0.003 0.000 0.278 66 E C 0.219 176.823 176.600 0.006 0.000 1.009 66 E CA 0.666 57.068 56.400 0.003 0.000 0.856 66 E CB -1.184 28.517 29.700 0.002 0.000 1.428 66 E HN 0.679 nan 8.360 nan 0.000 0.423 67 G N 0.466 109.271 108.800 0.009 0.000 2.521 67 G HA2 0.553 4.514 3.960 0.003 0.000 0.323 67 G HA3 0.553 4.514 3.960 0.003 0.000 0.323 67 G C -0.579 174.330 174.900 0.014 0.000 1.211 67 G CA -0.703 44.404 45.100 0.012 0.000 0.979 67 G HN 0.040 nan 8.290 nan 0.000 0.490 68 K N 2.000 122.410 120.400 0.017 0.000 2.316 68 K HA 0.335 4.656 4.320 0.003 0.000 0.267 68 K C -2.577 174.041 176.600 0.030 0.000 1.025 68 K CA -1.845 54.453 56.287 0.018 0.000 0.896 68 K CB 2.137 34.644 32.500 0.012 0.000 1.124 68 K HN 0.311 nan 8.250 nan 0.000 0.451 69 P HA 0.188 nan 4.420 nan 0.000 0.279 69 P C 0.008 177.354 177.300 0.076 0.000 1.239 69 P CA -0.482 62.657 63.100 0.065 0.000 0.789 69 P CB 0.880 32.619 31.700 0.065 0.000 0.933 70 L N 2.278 123.572 121.223 0.117 0.000 2.499 70 L HA 0.169 4.511 4.340 0.003 0.000 0.273 70 L C 1.229 178.151 176.870 0.087 0.000 1.195 70 L CA 0.223 55.118 54.840 0.091 0.000 0.882 70 L CB 0.035 42.202 42.059 0.181 0.000 1.133 70 L HN 0.509 nan 8.230 nan 0.000 0.483 71 A N 2.193 124.950 122.820 -0.106 0.000 2.663 71 A HA 0.413 4.735 4.320 0.003 0.000 0.273 71 A C 0.089 177.511 177.584 -0.270 0.000 0.932 71 A CA -0.116 51.856 52.037 -0.109 0.000 1.055 71 A CB 0.316 19.311 19.000 -0.009 0.000 1.206 71 A HN 0.683 nan 8.150 nan 0.000 0.485 72 T N -4.468 109.736 114.554 -0.582 0.000 2.916 72 T HA 0.500 4.852 4.350 0.003 0.000 0.305 72 T C 0.855 175.139 174.700 -0.694 0.000 1.119 72 T CA -0.472 61.361 62.100 -0.445 0.000 1.008 72 T CB 1.360 70.081 68.868 -0.245 0.000 1.129 72 T HN 0.041 nan 8.240 nan 0.000 0.480 73 M N 1.011 120.429 119.600 -0.304 0.000 2.159 73 M HA 0.022 4.503 4.480 0.003 0.000 0.263 73 M C 2.383 178.632 176.300 -0.085 0.000 1.063 73 M CA 1.555 56.798 55.300 -0.096 0.000 1.110 73 M CB -0.258 32.358 32.600 0.027 0.000 1.374 73 M HN 0.845 nan 8.290 nan 0.000 0.411 74 K N -0.096 120.240 120.400 -0.107 0.000 2.103 74 K HA -0.196 4.125 4.320 0.003 0.000 0.207 74 K C 1.662 178.219 176.600 -0.072 0.000 1.048 74 K CA 1.363 57.611 56.287 -0.065 0.000 0.930 74 K CB 0.090 32.553 32.500 -0.062 0.000 0.716 74 K HN 0.257 nan 8.250 nan 0.000 0.444 75 E N -0.292 119.813 120.200 -0.158 0.000 2.112 75 E HA -0.135 4.217 4.350 0.003 0.000 0.190 75 E C 1.989 178.585 176.600 -0.007 0.000 0.979 75 E CA 0.920 57.249 56.400 -0.118 0.000 0.814 75 E CB -0.177 29.414 29.700 -0.182 0.000 0.762 75 E HN 0.383 nan 8.360 nan 0.000 0.460 76 Y N 0.865 121.169 120.300 0.006 0.000 2.181 76 Y HA -0.094 4.458 4.550 0.003 0.000 0.288 76 Y C 2.430 178.328 175.900 -0.004 0.000 1.146 76 Y CA 0.488 58.592 58.100 0.006 0.000 1.164 76 Y CB -0.904 37.564 38.460 0.014 0.000 0.982 76 Y HN -0.019 nan 8.280 nan 0.000 0.515 77 L N -0.939 120.375 121.223 0.152 0.000 2.141 77 L HA -0.158 4.183 4.340 0.003 0.000 0.209 77 L C 2.424 179.321 176.870 0.046 0.000 1.094 77 L CA 1.119 56.005 54.840 0.077 0.000 0.763 77 L CB -0.579 41.512 42.059 0.052 0.000 0.908 77 L HN 0.174 nan 8.230 nan 0.000 0.437 78 A N -0.931 121.912 122.820 0.038 0.000 2.169 78 A HA -0.066 4.255 4.320 0.003 0.000 0.212 78 A C 2.164 179.764 177.584 0.026 0.000 1.153 78 A CA 1.435 53.485 52.037 0.021 0.000 0.756 78 A CB -0.447 18.558 19.000 0.008 0.000 0.813 78 A HN 0.493 nan 8.150 nan 0.000 0.471 79 T N -2.975 111.607 114.554 0.048 0.000 3.026 79 T HA 0.133 4.484 4.350 0.003 0.000 0.245 79 T C 1.176 175.890 174.700 0.024 0.000 1.004 79 T CA 0.642 62.768 62.100 0.044 0.000 1.069 79 T CB -0.837 68.075 68.868 0.074 0.000 1.005 79 T HN 0.519 nan 8.240 nan 0.000 0.472 80 S N 2.285 118.001 115.700 0.027 0.000 2.573 80 S HA 0.284 4.755 4.470 0.003 0.000 0.277 80 S C 1.076 175.653 174.600 -0.039 0.000 1.346 80 S CA -0.058 58.128 58.200 -0.024 0.000 1.034 80 S CB 0.971 64.149 63.200 -0.035 0.000 0.879 80 S HN 0.593 nan 8.310 nan 0.000 0.528 81 S N 0.258 115.916 115.700 -0.070 0.000 2.540 81 S HA 0.228 4.700 4.470 0.003 0.000 0.218 81 S C 0.450 175.003 174.600 -0.078 0.000 0.977 81 S CA -0.108 58.054 58.200 -0.064 0.000 0.918 81 S CB -0.727 62.432 63.200 -0.068 0.000 0.806 81 S HN 1.148 nan 8.310 nan 0.000 0.496 82 V N 1.866 121.722 119.914 -0.096 0.000 2.407 82 V HA 0.498 4.619 4.120 0.003 0.000 0.278 82 V C -0.190 175.854 176.094 -0.084 0.000 1.037 82 V CA -1.362 60.873 62.300 -0.109 0.000 0.900 82 V CB 0.062 31.794 31.823 -0.152 0.000 0.983 82 V HN 0.509 nan 8.190 nan 0.000 0.459 83 N N 3.112 121.766 118.700 -0.078 0.000 2.530 83 N HA 0.266 5.008 4.740 0.003 0.000 0.273 83 N C -0.263 175.200 175.510 -0.079 0.000 1.173 83 N CA -0.764 52.250 53.050 -0.060 0.000 0.967 83 N CB 1.090 39.551 38.487 -0.045 0.000 1.109 83 N HN 0.803 nan 8.380 nan 0.000 0.453 84 E N 0.446 120.609 120.200 -0.062 0.000 2.374 84 E HA 0.119 4.470 4.350 0.003 0.000 0.260 84 E C 0.626 177.179 176.600 -0.078 0.000 1.101 84 E CA -0.701 55.653 56.400 -0.078 0.000 0.907 84 E CB 0.633 30.309 29.700 -0.040 0.000 1.014 84 E HN 0.701 nan 8.360 nan 0.000 0.427 85 G N 0.236 108.961 108.800 -0.125 0.000 2.491 85 G HA2 -0.036 3.926 3.960 0.003 0.000 0.238 85 G HA3 -0.036 3.926 3.960 0.003 0.000 0.238 85 G C 0.502 175.407 174.900 0.008 0.000 1.277 85 G CA -0.193 44.872 45.100 -0.058 0.000 0.851 85 G HN 0.431 nan 8.290 nan 0.000 0.573 86 T N 0.064 114.645 114.554 0.046 0.000 3.044 86 T HA 0.116 4.467 4.350 0.003 0.000 0.250 86 T C 1.503 176.160 174.700 -0.071 0.000 1.081 86 T CA 1.248 63.342 62.100 -0.009 0.000 1.040 86 T CB -0.495 68.370 68.868 -0.005 0.000 0.962 86 T HN 1.727 nan 8.240 nan 0.000 0.506 87 S N 1.386 117.038 115.700 -0.080 0.000 3.386 87 S HA -0.209 4.262 4.470 0.003 0.000 0.403 87 S C 0.354 174.774 174.600 -0.300 0.000 0.893 87 S CA 1.305 59.294 58.200 -0.353 0.000 1.336 87 S CB -1.819 60.930 63.200 -0.751 0.000 0.925 87 S HN 0.747 nan 8.310 nan 0.000 0.589 88 K N 0.181 120.490 120.400 -0.152 0.000 2.195 88 K HA -0.021 4.301 4.320 0.003 0.000 0.153 88 K C 0.120 176.687 176.600 -0.055 0.000 1.989 88 K CA 0.300 56.533 56.287 -0.090 0.000 1.067 88 K CB 0.047 32.507 32.500 -0.066 0.000 1.964 88 K HN 0.743 nan 8.250 nan 0.000 0.482 89 E N 2.060 122.217 120.200 -0.072 0.000 2.392 89 E HA 0.131 4.482 4.350 0.003 0.000 0.259 89 E C -0.102 176.452 176.600 -0.077 0.000 1.108 89 E CA -0.067 56.281 56.400 -0.087 0.000 0.916 89 E CB 1.188 30.800 29.700 -0.147 0.000 0.989 89 E HN 0.263 nan 8.360 nan 0.000 0.432 90 S N 0.433 116.102 115.700 -0.053 0.000 2.634 90 S HA 0.386 4.858 4.470 0.003 0.000 0.261 90 S C 1.249 175.832 174.600 -0.029 0.000 1.271 90 S CA -0.237 57.955 58.200 -0.014 0.000 0.985 90 S CB 1.071 64.274 63.200 0.005 0.000 0.968 90 S HN 0.732 nan 8.310 nan 0.000 0.568 91 A N 0.198 123.038 122.820 0.034 0.000 1.940 91 A HA -0.142 4.179 4.320 0.003 0.000 0.219 91 A C 2.162 179.780 177.584 0.056 0.000 1.176 91 A CA 1.798 53.874 52.037 0.066 0.000 0.631 91 A CB -1.245 17.831 19.000 0.127 0.000 0.814 91 A HN 1.001 nan 8.150 nan 0.000 0.446 92 E N -0.158 120.076 120.200 0.056 0.000 2.051 92 E HA -0.234 4.118 4.350 0.003 0.000 0.192 92 E C 1.768 178.375 176.600 0.012 0.000 0.991 92 E CA 1.382 57.818 56.400 0.060 0.000 0.799 92 E CB -0.187 29.537 29.700 0.038 0.000 0.748 92 E HN 0.638 nan 8.360 nan 0.000 0.449 93 E N 0.283 120.460 120.200 -0.037 0.000 2.077 93 E HA -0.195 4.157 4.350 0.003 0.000 0.193 93 E C 2.220 178.728 176.600 -0.152 0.000 0.989 93 E CA 1.174 57.529 56.400 -0.076 0.000 0.800 93 E CB -0.283 29.363 29.700 -0.089 0.000 0.746 93 E HN 0.462 nan 8.360 nan 0.000 0.452 94 M N 0.687 120.116 119.600 -0.285 0.000 2.086 94 M HA -0.166 4.316 4.480 0.003 0.000 0.261 94 M C 2.639 178.835 176.300 -0.173 0.000 1.067 94 M CA 1.597 56.554 55.300 -0.573 0.000 1.116 94 M CB -0.533 31.610 32.600 -0.762 0.000 1.348 94 M HN 0.078 nan 8.290 nan 0.000 0.407 95 V N -1.701 118.211 119.914 -0.003 0.000 2.295 95 V HA -0.226 3.896 4.120 0.003 0.000 0.246 95 V C 2.126 178.245 176.094 0.041 0.000 1.049 95 V CA 1.454 63.800 62.300 0.076 0.000 1.024 95 V CB -1.189 30.679 31.823 0.076 0.000 0.648 95 V HN 0.451 nan 8.190 nan 0.000 0.447 96 Q N 0.627 120.443 119.800 0.027 0.000 2.084 96 Q HA -0.149 4.193 4.340 0.003 0.000 0.202 96 Q C 2.437 178.435 176.000 -0.003 0.000 0.978 96 Q CA 2.427 58.244 55.803 0.022 0.000 0.844 96 Q CB -0.832 27.916 28.738 0.017 0.000 0.898 96 Q HN 0.756 nan 8.270 nan 0.000 0.426 97 T N 1.632 116.176 114.554 -0.016 0.000 2.746 97 T HA -0.113 4.238 4.350 0.003 0.000 0.267 97 T C 1.870 176.528 174.700 -0.071 0.000 1.039 97 T CA 0.779 62.872 62.100 -0.012 0.000 1.142 97 T CB -0.112 68.794 68.868 0.063 0.000 0.866 97 T HN 0.032 nan 8.240 nan 0.000 0.444 98 L N 0.817 121.978 121.223 -0.103 0.000 2.093 98 L HA 0.000 4.342 4.340 0.003 0.000 0.208 98 L C 2.591 179.287 176.870 -0.289 0.000 1.085 98 L CA 1.089 55.728 54.840 -0.336 0.000 0.755 98 L CB -1.064 40.807 42.059 -0.313 0.000 0.904 98 L HN 0.132 nan 8.230 nan 0.000 0.435 99 V N -0.203 119.674 119.914 -0.061 0.000 2.343 99 V HA -0.320 3.802 4.120 0.003 0.000 0.247 99 V C 2.126 178.231 176.094 0.018 0.000 1.051 99 V CA 2.030 64.355 62.300 0.043 0.000 1.036 99 V CB -0.768 31.094 31.823 0.066 0.000 0.654 99 V HN 0.554 nan 8.190 nan 0.000 0.451 100 N N -0.093 118.594 118.700 -0.021 0.000 2.084 100 N HA -0.184 4.558 4.740 0.003 0.000 0.190 100 N C 1.535 177.016 175.510 -0.049 0.000 1.030 100 N CA 1.436 54.472 53.050 -0.023 0.000 0.849 100 N CB -0.176 38.296 38.487 -0.026 0.000 1.012 100 N HN 0.477 nan 8.380 nan 0.000 0.423 101 D N 0.281 120.609 120.400 -0.120 0.000 2.097 101 D HA -0.134 4.508 4.640 0.003 0.000 0.195 101 D C 1.750 178.007 176.300 -0.072 0.000 0.989 101 D CA 1.126 55.032 54.000 -0.157 0.000 0.827 101 D CB -0.371 40.258 40.800 -0.286 0.000 0.966 101 D HN 0.280 nan 8.370 nan 0.000 0.456 102 Y N 1.544 121.795 120.300 -0.082 0.000 2.181 102 Y HA -0.108 4.444 4.550 0.003 0.000 0.288 102 Y C 2.794 178.652 175.900 -0.071 0.000 1.146 102 Y CA 0.365 58.416 58.100 -0.082 0.000 1.164 102 Y CB -0.895 37.519 38.460 -0.078 0.000 0.982 102 Y HN -0.106 nan 8.280 nan 0.000 0.515 103 S N -0.189 115.579 115.700 0.113 0.000 2.370 103 S HA -0.232 4.239 4.470 0.003 0.000 0.226 103 S C 2.351 176.965 174.600 0.023 0.000 1.033 103 S CA 1.161 59.391 58.200 0.050 0.000 1.011 103 S CB -0.631 62.593 63.200 0.041 0.000 0.852 103 S HN 0.510 nan 8.310 nan 0.000 0.457 104 A N 1.315 124.138 122.820 0.005 0.000 1.898 104 A HA 0.023 4.345 4.320 0.003 0.000 0.216 104 A C 2.094 179.662 177.584 -0.025 0.000 1.181 104 A CA 1.066 53.093 52.037 -0.016 0.000 0.620 104 A CB -0.676 18.301 19.000 -0.040 0.000 0.819 104 A HN 0.461 nan 8.150 nan 0.000 0.442 105 L N -0.338 120.864 121.223 -0.034 0.000 2.083 105 L HA -0.164 4.178 4.340 0.003 0.000 0.209 105 L C 2.400 179.271 176.870 0.002 0.000 1.083 105 L CA 0.653 55.452 54.840 -0.068 0.000 0.752 105 L CB -0.575 41.428 42.059 -0.094 0.000 0.899 105 L HN 0.301 nan 8.230 nan 0.000 0.433 106 I N -0.102 120.479 120.570 0.018 0.000 2.208 106 I HA -0.275 3.896 4.170 0.003 0.000 0.245 106 I C 2.710 178.895 176.117 0.113 0.000 1.097 106 I CA 1.513 62.832 61.300 0.032 0.000 1.363 106 I CB -0.946 37.012 38.000 -0.070 0.000 1.051 106 I HN 0.416 nan 8.210 nan 0.000 0.413 107 Q N 0.402 120.239 119.800 0.061 0.000 2.124 107 Q HA -0.177 4.165 4.340 0.003 0.000 0.202 107 Q C 2.046 178.074 176.000 0.048 0.000 0.977 107 Q CA 1.101 56.938 55.803 0.057 0.000 0.850 107 Q CB -0.091 28.664 28.738 0.029 0.000 0.901 107 Q HN 0.583 nan 8.270 nan 0.000 0.429 108 E N 0.227 120.443 120.200 0.026 0.000 2.072 108 E HA -0.115 4.236 4.350 0.003 0.000 0.191 108 E C 2.086 178.714 176.600 0.046 0.000 0.985 108 E CA 0.451 56.858 56.400 0.011 0.000 0.801 108 E CB -0.001 29.676 29.700 -0.040 0.000 0.750 108 E HN 0.210 nan 8.360 nan 0.000 0.452 109 L N 1.616 122.895 121.223 0.093 0.000 2.046 109 L HA -0.158 4.183 4.340 0.003 0.000 0.208 109 L C 2.241 179.165 176.870 0.090 0.000 1.077 109 L CA 1.592 56.518 54.840 0.143 0.000 0.747 109 L CB -1.018 41.195 42.059 0.256 0.000 0.896 109 L HN 0.089 nan 8.230 nan 0.000 0.432 110 K N -0.197 120.259 120.400 0.093 0.000 2.032 110 K HA -0.207 4.114 4.320 0.003 0.000 0.209 110 K C 1.943 178.548 176.600 0.008 0.000 1.048 110 K CA 1.663 57.959 56.287 0.016 0.000 0.927 110 K CB -0.070 32.460 32.500 0.049 0.000 0.712 110 K HN 0.444 nan 8.250 nan 0.000 0.441 111 E N -0.283 119.931 120.200 0.024 0.000 2.072 111 E HA -0.129 4.222 4.350 0.003 0.000 0.191 111 E C 2.209 178.820 176.600 0.017 0.000 0.985 111 E CA 1.003 57.412 56.400 0.016 0.000 0.801 111 E CB -0.195 29.515 29.700 0.015 0.000 0.750 111 E HN 0.444 nan 8.360 nan 0.000 0.452 112 G N 1.165 109.983 108.800 0.029 0.000 2.442 112 G HA2 -0.260 3.702 3.960 0.003 0.000 0.219 112 G HA3 -0.260 3.702 3.960 0.003 0.000 0.219 112 G C 1.555 176.473 174.900 0.030 0.000 1.141 112 G CA 0.639 45.762 45.100 0.038 0.000 0.763 112 G HN 0.099 nan 8.290 nan 0.000 0.554 113 M N 0.280 119.890 119.600 0.018 0.000 2.319 113 M HA 0.029 4.511 4.480 0.003 0.000 0.265 113 M C 2.398 178.694 176.300 -0.007 0.000 1.068 113 M CA 0.768 56.068 55.300 -0.001 0.000 1.118 113 M CB -0.062 32.517 32.600 -0.036 0.000 1.395 113 M HN 0.203 nan 8.290 nan 0.000 0.435 114 E N 0.046 120.243 120.200 -0.005 0.000 2.047 114 E HA -0.137 4.215 4.350 0.003 0.000 0.191 114 E C 2.181 178.781 176.600 0.001 0.000 0.987 114 E CA 1.343 57.740 56.400 -0.005 0.000 0.799 114 E CB -0.560 29.139 29.700 -0.002 0.000 0.752 114 E HN 0.331 nan 8.360 nan 0.000 0.449 115 V N 2.052 121.970 119.914 0.007 0.000 2.287 115 V HA -0.269 3.852 4.120 0.003 0.000 0.248 115 V C 2.546 178.645 176.094 0.009 0.000 1.053 115 V CA 1.985 64.291 62.300 0.009 0.000 1.027 115 V CB -0.951 30.880 31.823 0.014 0.000 0.646 115 V HN 0.274 nan 8.190 nan 0.000 0.447 116 A N 0.459 123.285 122.820 0.011 0.000 1.902 116 A HA -0.091 4.231 4.320 0.003 0.000 0.217 116 A C 2.421 180.007 177.584 0.004 0.000 1.181 116 A CA 1.965 54.008 52.037 0.010 0.000 0.623 116 A CB -1.230 17.779 19.000 0.014 0.000 0.818 116 A HN 0.538 nan 8.150 nan 0.000 0.443 117 G N -0.271 108.529 108.800 0.000 0.000 2.418 117 G HA2 -0.195 3.766 3.960 0.003 0.000 0.217 117 G HA3 -0.195 3.766 3.960 0.003 0.000 0.217 117 G C 1.307 176.206 174.900 -0.002 0.000 1.158 117 G CA 0.862 45.960 45.100 -0.003 0.000 0.771 117 G HN 0.666 nan 8.290 nan 0.000 0.545 118 E N 0.545 120.744 120.200 -0.000 0.000 2.478 118 E HA 0.118 4.469 4.350 0.003 0.000 0.198 118 E C 2.261 178.862 176.600 0.001 0.000 1.046 118 E CA 0.476 56.876 56.400 0.000 0.000 0.870 118 E CB 0.087 29.788 29.700 0.001 0.000 0.818 118 E HN 0.453 nan 8.360 nan 0.000 0.527 119 A N 0.523 123.345 122.820 0.002 0.000 2.348 119 A HA 0.375 4.696 4.320 0.003 0.000 0.224 119 A C 1.571 179.156 177.584 0.002 0.000 1.227 119 A CA 0.489 52.528 52.037 0.003 0.000 0.885 119 A CB 0.108 19.111 19.000 0.005 0.000 0.933 119 A HN 0.242 nan 8.150 nan 0.000 0.506 120 G N 0.028 108.828 108.800 0.000 0.000 2.176 120 G HA2 -0.231 3.731 3.960 0.003 0.000 0.252 120 G HA3 -0.231 3.731 3.960 0.003 0.000 0.252 120 G C -0.175 174.725 174.900 -0.001 0.000 1.024 120 G CA 0.375 45.475 45.100 -0.001 0.000 0.755 120 G HN 0.502 nan 8.290 nan 0.000 0.507 121 D N 0.194 120.594 120.400 0.000 0.000 2.505 121 D HA 0.662 5.303 4.640 0.003 0.000 0.242 121 D C 1.448 177.748 176.300 -0.000 0.000 1.136 121 D CA 0.331 54.331 54.000 0.001 0.000 0.954 121 D CB 0.361 41.163 40.800 0.004 0.000 1.002 121 D HN 0.328 nan 8.370 nan 0.000 0.512 122 A N 2.257 125.075 122.820 -0.003 0.000 1.930 122 A HA -0.159 4.163 4.320 0.003 0.000 0.217 122 A C 2.149 179.730 177.584 -0.005 0.000 1.175 122 A CA 2.096 54.131 52.037 -0.004 0.000 0.627 122 A CB -0.668 18.329 19.000 -0.006 0.000 0.815 122 A HN 0.564 nan 8.150 nan 0.000 0.443 123 T N -1.365 113.185 114.554 -0.006 0.000 2.737 123 T HA -0.189 4.163 4.350 0.003 0.000 0.265 123 T C 2.152 176.848 174.700 -0.007 0.000 1.038 123 T CA 2.252 64.346 62.100 -0.009 0.000 1.144 123 T CB -0.987 67.873 68.868 -0.013 0.000 0.866 123 T HN 0.726 nan 8.240 nan 0.000 0.434 124 S N 2.454 118.153 115.700 -0.002 0.000 2.382 124 S HA 0.091 4.562 4.470 0.003 0.000 0.228 124 S C 2.505 177.115 174.600 0.018 0.000 1.027 124 S CA 1.013 59.217 58.200 0.007 0.000 0.991 124 S CB -1.083 62.126 63.200 0.014 0.000 0.823 124 S HN 0.804 nan 8.310 nan 0.000 0.469 125 A N 2.263 125.090 122.820 0.012 0.000 1.908 125 A HA -0.178 4.143 4.320 0.003 0.000 0.218 125 A C 2.129 179.721 177.584 0.013 0.000 1.181 125 A CA 1.787 53.831 52.037 0.011 0.000 0.627 125 A CB -1.110 17.890 19.000 -0.001 0.000 0.818 125 A HN 0.686 nan 8.150 nan 0.000 0.445 126 D N -0.750 119.654 120.400 0.006 0.000 2.144 126 D HA -0.176 4.466 4.640 0.003 0.000 0.200 126 D C 1.943 178.255 176.300 0.020 0.000 0.978 126 D CA 1.623 55.627 54.000 0.007 0.000 0.833 126 D CB -0.147 40.651 40.800 -0.002 0.000 0.961 126 D HN 0.508 nan 8.370 nan 0.000 0.470 127 M N -0.049 119.557 119.600 0.011 0.000 2.086 127 M HA -0.213 4.269 4.480 0.003 0.000 0.261 127 M C 1.931 178.283 176.300 0.087 0.000 1.067 127 M CA 1.193 56.493 55.300 -0.000 0.000 1.116 127 M CB -0.022 32.546 32.600 -0.053 0.000 1.348 127 M HN -0.023 nan 8.290 nan 0.000 0.407 128 L N 0.471 121.761 121.223 0.112 0.000 2.083 128 L HA -0.180 4.161 4.340 0.003 0.000 0.209 128 L C 2.343 179.322 176.870 0.183 0.000 1.083 128 L CA 1.360 56.318 54.840 0.197 0.000 0.752 128 L CB -1.593 40.557 42.059 0.151 0.000 0.899 128 L HN 0.410 nan 8.230 nan 0.000 0.433 129 L N -0.103 121.179 121.223 0.098 0.000 2.017 129 L HA -0.147 4.194 4.340 0.003 0.000 0.208 129 L C 2.547 179.489 176.870 0.120 0.000 1.073 129 L CA 1.998 56.879 54.840 0.069 0.000 0.745 129 L CB -0.969 41.096 42.059 0.010 0.000 0.894 129 L HN 0.190 nan 8.230 nan 0.000 0.432 130 A N -0.545 122.341 122.820 0.109 0.000 1.948 130 A HA -0.255 4.067 4.320 0.003 0.000 0.220 130 A C 2.276 179.917 177.584 0.095 0.000 1.177 130 A CA 2.172 54.270 52.037 0.101 0.000 0.636 130 A CB -0.985 18.075 19.000 0.099 0.000 0.815 130 A HN 0.527 nan 8.150 nan 0.000 0.449 131 I N -1.120 119.545 120.570 0.159 0.000 2.286 131 I HA -0.168 4.004 4.170 0.003 0.000 0.245 131 I C 2.248 178.319 176.117 -0.076 0.000 1.104 131 I CA 1.919 63.134 61.300 -0.141 0.000 1.397 131 I CB -0.661 37.138 38.000 -0.335 0.000 1.072 131 I HN 0.578 nan 8.210 nan 0.000 0.417 132 H N 0.590 119.649 119.070 -0.018 0.000 2.319 132 H HA -0.200 4.358 4.556 0.002 0.000 0.297 132 H C 2.072 177.357 175.328 -0.071 0.000 1.097 132 H CA 2.566 58.601 56.048 -0.022 0.000 1.285 132 H CB -0.352 29.423 29.762 0.021 0.000 1.368 132 H HN 0.505 nan 8.280 nan 0.000 0.495 133 T N -1.423 113.183 114.554 0.087 0.000 2.720 133 T HA -0.182 4.169 4.350 0.003 0.000 0.268 133 T C 2.208 176.825 174.700 -0.139 0.000 1.037 133 T CA 2.525 64.630 62.100 0.009 0.000 1.144 133 T CB -1.114 67.775 68.868 0.036 0.000 0.864 133 T HN 0.547 nan 8.240 nan 0.000 0.444 134 T N 1.029 115.447 114.554 -0.227 0.000 2.812 134 T HA 0.141 4.492 4.350 0.003 0.000 0.264 134 T C 2.125 176.404 174.700 -0.701 0.000 1.042 134 T CA 0.743 62.586 62.100 -0.429 0.000 1.140 134 T CB -0.818 67.778 68.868 -0.455 0.000 0.870 134 T HN 0.376 nan 8.240 nan 0.000 0.445 135 L N 0.798 121.671 121.223 -0.584 0.000 2.083 135 L HA -0.057 4.285 4.340 0.003 0.000 0.209 135 L C 3.082 179.732 176.870 -0.366 0.000 1.083 135 L CA 1.628 56.110 54.840 -0.597 0.000 0.752 135 L CB -0.688 41.125 42.059 -0.409 0.000 0.899 135 L HN 0.384 nan 8.230 nan 0.000 0.433 136 E N -0.283 119.738 120.200 -0.299 0.000 2.150 136 E HA -0.203 4.149 4.350 0.003 0.000 0.193 136 E C 2.238 178.837 176.600 -0.002 0.000 0.985 136 E CA 0.779 57.086 56.400 -0.154 0.000 0.814 136 E CB 0.006 29.596 29.700 -0.182 0.000 0.752 136 E HN 0.513 nan 8.360 nan 0.000 0.466 137 Q N 0.005 119.779 119.800 -0.043 0.000 2.079 137 Q HA -0.130 4.212 4.340 0.003 0.000 0.200 137 Q C 2.073 178.176 176.000 0.171 0.000 0.974 137 Q CA 1.114 57.018 55.803 0.170 0.000 0.840 137 Q CB -0.354 28.431 28.738 0.080 0.000 0.898 137 Q HN 0.454 nan 8.270 nan 0.000 0.430 138 H N 0.346 119.368 119.070 -0.079 0.000 2.319 138 H HA -0.104 4.453 4.556 0.001 0.000 0.299 138 H C 2.283 177.600 175.328 -0.018 0.000 1.092 138 H CA 1.713 57.681 56.048 -0.133 0.000 1.302 138 H CB -0.891 28.565 29.762 -0.510 0.000 1.373 138 H HN 0.224 nan 8.280 nan 0.000 0.497 139 V N -0.995 119.008 119.914 0.149 0.000 2.407 139 V HA -0.210 3.912 4.120 0.003 0.000 0.248 139 V C 2.366 178.571 176.094 0.185 0.000 1.055 139 V CA 1.966 64.367 62.300 0.169 0.000 1.049 139 V CB -1.102 30.799 31.823 0.130 0.000 0.662 139 V HN 0.527 nan 8.190 nan 0.000 0.455 140 W N 1.424 122.767 121.300 0.073 0.000 2.354 140 W HA -0.109 4.551 4.660 0.001 0.000 0.315 140 W C 2.271 178.854 176.519 0.106 0.000 1.206 140 W CA 2.137 59.525 57.345 0.072 0.000 1.290 140 W CB -0.620 28.868 29.460 0.047 0.000 1.152 140 W HN 0.205 nan 8.180 nan 0.000 0.489 141 M N 0.287 119.462 119.600 -0.708 0.000 2.086 141 M HA -0.234 4.247 4.480 0.003 0.000 0.261 141 M C 2.108 178.273 176.300 -0.226 0.000 1.067 141 M CA 1.557 56.375 55.300 -0.803 0.000 1.116 141 M CB -1.004 31.201 32.600 -0.658 0.000 1.348 141 M HN 0.017 nan 8.290 nan 0.000 0.407 142 L N -0.495 120.702 121.223 -0.043 0.000 2.093 142 L HA -0.120 4.221 4.340 0.003 0.000 0.208 142 L C 2.489 179.433 176.870 0.123 0.000 1.085 142 L CA 1.596 56.476 54.840 0.066 0.000 0.755 142 L CB -1.402 40.734 42.059 0.129 0.000 0.904 142 L HN 0.300 nan 8.230 nan 0.000 0.435 143 S N 0.098 115.863 115.700 0.108 0.000 2.387 143 S HA -0.046 4.426 4.470 0.003 0.000 0.226 143 S C 2.185 176.861 174.600 0.128 0.000 1.026 143 S CA 0.953 59.229 58.200 0.127 0.000 0.972 143 S CB -0.046 63.238 63.200 0.141 0.000 0.814 143 S HN 0.478 nan 8.310 nan 0.000 0.477 144 A N 1.181 124.067 122.820 0.110 0.000 1.877 144 A HA -0.087 4.235 4.320 0.003 0.000 0.216 144 A C 1.862 179.505 177.584 0.098 0.000 1.186 144 A CA 1.393 53.495 52.037 0.109 0.000 0.620 144 A CB -0.948 18.088 19.000 0.060 0.000 0.822 144 A HN 0.488 nan 8.150 nan 0.000 0.443 145 F N 0.578 120.497 119.950 -0.051 0.000 2.120 145 F HA -0.149 4.379 4.527 0.003 0.000 0.300 145 F C 1.595 177.360 175.800 -0.059 0.000 1.095 145 F CA 1.742 59.704 58.000 -0.063 0.000 1.249 145 F CB -0.187 38.768 39.000 -0.076 0.000 0.995 145 F HN 0.120 nan 8.300 nan 0.000 0.480 146 L N 0.387 121.700 121.223 0.150 0.000 2.711 146 L HA -0.022 4.320 4.340 0.003 0.000 0.242 146 L C 0.821 177.678 176.870 -0.022 0.000 1.153 146 L CA 0.463 55.332 54.840 0.048 0.000 0.898 146 L CB -1.234 40.892 42.059 0.111 0.000 1.044 146 L HN 0.234 nan 8.230 nan 0.000 0.437 147 K N 0.000 120.377 120.400 -0.039 0.000 2.780 147 K HA 0.000 4.322 4.320 0.003 0.000 0.191 147 K CA 0.000 56.272 56.287 -0.025 0.000 0.838 147 K CB 0.000 32.471 32.500 -0.049 0.000 1.064 147 K HN 0.000 nan 8.250 nan 0.000 0.543