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 2pwm_1_A DATA FIRST_RESID 1 DATA SEQUENCE PIVQNLQGQM VHQAISPRTL NAWVKVVEEK AFSPEVIPMF SALSEGATPQ DATA SEQUENCE DLNTMLNTVG GHQAAMQMLK ETINEEAAEW DRLHPVHAGP IEPGQMREPR DATA SEQUENCE GSDIAGTTST LQEQIGWMTH NPPIPVGEIY KRWIILGLNK IVRMY 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.265 177.300 -0.058 0.000 1.155 1 P CA 0.000 63.132 63.100 0.054 0.000 0.800 1 P CB 0.000 31.791 31.700 0.152 0.000 0.726 2 I N -0.466 120.074 120.570 -0.050 0.000 2.441 2 I HA 0.872 5.045 4.170 0.005 0.000 0.295 2 I C -0.870 175.213 176.117 -0.057 0.000 0.994 2 I CA -1.180 60.092 61.300 -0.046 0.000 1.144 2 I CB 2.287 40.277 38.000 -0.016 0.000 1.314 2 I HN 0.111 nan 8.210 nan 0.000 0.445 3 V N 5.248 125.129 119.914 -0.056 0.000 2.876 3 V HA 0.372 4.495 4.120 0.005 0.000 0.312 3 V C -0.653 175.423 176.094 -0.030 0.000 1.085 3 V CA -0.464 61.808 62.300 -0.047 0.000 0.945 3 V CB 2.208 33.995 31.823 -0.060 0.000 1.017 3 V HN 0.975 nan 8.190 nan 0.000 0.428 4 Q N 3.922 123.708 119.800 -0.023 0.000 2.295 4 Q HA 0.287 4.630 4.340 0.005 0.000 0.259 4 Q C 0.026 176.017 176.000 -0.015 0.000 0.976 4 Q CA -0.442 55.351 55.803 -0.016 0.000 0.923 4 Q CB 0.806 29.536 28.738 -0.013 0.000 1.185 4 Q HN 0.928 nan 8.270 nan 0.000 0.410 5 N N 2.932 121.626 118.700 -0.011 0.000 2.327 5 N HA -0.012 4.731 4.740 0.005 0.000 0.257 5 N C 0.801 176.306 175.510 -0.008 0.000 1.281 5 N CA -0.245 52.800 53.050 -0.009 0.000 0.942 5 N CB 0.338 38.821 38.487 -0.006 0.000 1.199 5 N HN 0.691 nan 8.380 nan 0.000 0.532 6 L N -1.252 119.967 121.223 -0.007 0.000 2.081 6 L HA -0.218 4.125 4.340 0.005 0.000 0.212 6 L C 1.566 178.432 176.870 -0.006 0.000 1.080 6 L CA 1.668 56.505 54.840 -0.006 0.000 0.754 6 L CB -0.405 41.651 42.059 -0.005 0.000 0.893 6 L HN 0.576 nan 8.230 nan 0.000 0.433 7 Q N -0.528 119.268 119.800 -0.005 0.000 2.482 7 Q HA 0.092 4.435 4.340 0.005 0.000 0.209 7 Q C 1.321 177.318 176.000 -0.005 0.000 0.961 7 Q CA 0.766 56.566 55.803 -0.005 0.000 0.945 7 Q CB 0.142 28.877 28.738 -0.005 0.000 1.012 7 Q HN 0.510 nan 8.270 nan 0.000 0.515 8 G N -0.187 108.610 108.800 -0.006 0.000 2.141 8 G HA2 -0.299 3.664 3.960 0.005 0.000 0.242 8 G HA3 -0.299 3.664 3.960 0.005 0.000 0.242 8 G C -0.215 174.681 174.900 -0.006 0.000 0.982 8 G CA -0.123 44.974 45.100 -0.006 0.000 0.662 8 G HN 0.364 nan 8.290 nan 0.000 0.527 9 Q N -0.174 119.623 119.800 -0.006 0.000 2.230 9 Q HA 0.682 5.025 4.340 0.005 0.000 0.253 9 Q C 0.252 176.249 176.000 -0.005 0.000 0.919 9 Q CA -0.759 55.042 55.803 -0.005 0.000 0.908 9 Q CB 1.063 29.799 28.738 -0.003 0.000 1.245 9 Q HN 0.187 nan 8.270 nan 0.000 0.437 10 M N 3.106 122.704 119.600 -0.004 0.000 2.108 10 M HA 0.266 4.749 4.480 0.005 0.000 0.347 10 M C -0.384 175.919 176.300 0.004 0.000 1.326 10 M CA -0.370 54.928 55.300 -0.004 0.000 1.126 10 M CB -0.102 32.496 32.600 -0.004 0.000 1.606 10 M HN 0.531 nan 8.290 nan 0.000 0.462 11 V N 0.594 120.511 119.914 0.005 0.000 3.126 11 V HA 0.597 4.720 4.120 0.005 0.000 0.314 11 V C -0.188 175.928 176.094 0.035 0.000 1.138 11 V CA -1.145 61.171 62.300 0.028 0.000 1.034 11 V CB 1.547 33.386 31.823 0.028 0.000 1.075 11 V HN 0.866 nan 8.190 nan 0.000 0.442 12 H N 2.157 121.215 119.070 -0.020 0.000 3.064 12 H HA 0.332 4.891 4.556 0.005 0.000 0.329 12 H C 0.115 175.431 175.328 -0.019 0.000 1.020 12 H CA 1.280 57.316 56.048 -0.021 0.000 1.402 12 H CB 0.526 30.274 29.762 -0.023 0.000 1.379 12 H HN 0.934 nan 8.280 nan 0.000 0.594 13 Q N 4.031 123.409 119.800 -0.702 0.000 2.353 13 Q HA 0.669 5.012 4.340 0.005 0.000 0.268 13 Q C -0.919 174.602 176.000 -0.797 0.000 1.045 13 Q CA -1.129 54.337 55.803 -0.560 0.000 0.811 13 Q CB 2.009 30.600 28.738 -0.246 0.000 1.305 13 Q HN 0.793 nan 8.270 nan 0.000 0.447 14 A N 3.141 125.714 122.820 -0.412 0.000 2.492 14 A HA 0.140 4.463 4.320 0.005 0.000 0.236 14 A C 0.360 177.883 177.584 -0.101 0.000 1.078 14 A CA -0.546 51.416 52.037 -0.125 0.000 0.773 14 A CB 0.088 19.088 19.000 0.001 0.000 1.023 14 A HN 0.835 nan 8.150 nan 0.000 0.504 15 I N 1.944 122.495 120.570 -0.033 0.000 2.996 15 I HA -0.033 4.140 4.170 0.005 0.000 0.310 15 I C 1.020 177.120 176.117 -0.028 0.000 1.225 15 I CA 0.899 62.178 61.300 -0.035 0.000 1.442 15 I CB -0.597 37.388 38.000 -0.025 0.000 1.334 15 I HN 0.780 nan 8.210 nan 0.000 0.550 16 S N 8.446 124.127 115.700 -0.032 0.000 2.617 16 S HA 0.450 4.923 4.470 0.005 0.000 0.269 16 S C -1.697 172.904 174.600 0.002 0.000 1.292 16 S CA -0.991 57.195 58.200 -0.022 0.000 1.010 16 S CB 1.100 64.282 63.200 -0.030 0.000 0.944 16 S HN 0.529 nan 8.310 nan 0.000 0.536 17 P HA -0.135 nan 4.420 nan 0.000 0.216 17 P C 1.513 178.827 177.300 0.024 0.000 1.157 17 P CA 1.463 64.574 63.100 0.018 0.000 0.880 17 P CB 0.023 31.729 31.700 0.010 0.000 0.791 18 R N -1.258 119.250 120.500 0.014 0.000 2.083 18 R HA -0.090 4.253 4.340 0.005 0.000 0.237 18 R C 2.310 178.629 176.300 0.031 0.000 1.137 18 R CA 1.993 58.104 56.100 0.017 0.000 0.951 18 R CB -1.247 29.056 30.300 0.006 0.000 0.851 18 R HN 0.203 nan 8.270 nan 0.000 0.434 19 T N 1.350 115.919 114.554 0.024 0.000 2.708 19 T HA -0.098 4.255 4.350 0.005 0.000 0.266 19 T C 1.802 176.559 174.700 0.095 0.000 1.037 19 T CA 1.063 63.184 62.100 0.035 0.000 1.146 19 T CB -0.112 68.751 68.868 -0.007 0.000 0.865 19 T HN 0.131 nan 8.240 nan 0.000 0.435 20 L N 0.992 122.274 121.223 0.098 0.000 2.093 20 L HA -0.091 4.252 4.340 0.005 0.000 0.208 20 L C 2.610 179.581 176.870 0.168 0.000 1.085 20 L CA 1.080 56.023 54.840 0.171 0.000 0.755 20 L CB -0.555 41.581 42.059 0.127 0.000 0.904 20 L HN 0.279 nan 8.230 nan 0.000 0.435 21 N N 0.471 119.229 118.700 0.097 0.000 2.043 21 N HA -0.201 4.542 4.740 0.005 0.000 0.193 21 N C 1.821 177.369 175.510 0.065 0.000 1.037 21 N CA 1.795 54.883 53.050 0.063 0.000 0.851 21 N CB -0.099 38.410 38.487 0.037 0.000 1.027 21 N HN 0.268 nan 8.380 nan 0.000 0.422 22 A N 0.359 123.230 122.820 0.084 0.000 1.908 22 A HA -0.189 4.134 4.320 0.005 0.000 0.218 22 A C 2.199 179.870 177.584 0.146 0.000 1.181 22 A CA 1.494 53.584 52.037 0.089 0.000 0.627 22 A CB -1.527 17.524 19.000 0.086 0.000 0.818 22 A HN 0.744 nan 8.150 nan 0.000 0.445 23 W N 1.390 122.690 121.300 -0.000 0.000 2.338 23 W HA -0.241 4.421 4.660 0.004 0.000 0.304 23 W C 1.939 178.460 176.519 0.002 0.000 1.212 23 W CA 2.697 60.051 57.345 0.014 0.000 1.264 23 W CB -0.101 29.379 29.460 0.034 0.000 1.142 23 W HN 0.337 nan 8.180 nan 0.000 0.512 24 V N -0.291 119.546 119.914 -0.128 0.000 2.427 24 V HA -0.235 3.888 4.120 0.005 0.000 0.248 24 V C 2.137 178.081 176.094 -0.249 0.000 1.051 24 V CA 2.092 64.224 62.300 -0.281 0.000 1.048 24 V CB -1.054 30.699 31.823 -0.117 0.000 0.666 24 V HN 0.082 nan 8.190 nan 0.000 0.456 25 K N 0.474 120.791 120.400 -0.138 0.000 2.097 25 K HA -0.025 4.298 4.320 0.005 0.000 0.206 25 K C 2.188 178.693 176.600 -0.157 0.000 1.049 25 K CA 1.530 57.748 56.287 -0.115 0.000 0.933 25 K CB -0.427 32.042 32.500 -0.052 0.000 0.717 25 K HN 0.449 nan 8.250 nan 0.000 0.442 26 V N 0.957 120.767 119.914 -0.174 0.000 2.358 26 V HA -0.214 3.909 4.120 0.005 0.000 0.246 26 V C 2.241 178.105 176.094 -0.383 0.000 1.047 26 V CA 1.427 63.612 62.300 -0.192 0.000 1.035 26 V CB -0.239 31.552 31.823 -0.053 0.000 0.658 26 V HN 0.081 nan 8.190 nan 0.000 0.452 27 V N -0.267 119.264 119.914 -0.637 0.000 2.295 27 V HA -0.299 3.824 4.120 0.005 0.000 0.246 27 V C 2.405 178.220 176.094 -0.464 0.000 1.049 27 V CA 2.186 64.038 62.300 -0.748 0.000 1.024 27 V CB -0.669 30.612 31.823 -0.904 0.000 0.648 27 V HN 0.595 nan 8.190 nan 0.000 0.447 28 E N -0.386 119.624 120.200 -0.317 0.000 2.086 28 E HA -0.314 4.039 4.350 0.005 0.000 0.200 28 E C 2.295 178.799 176.600 -0.160 0.000 1.012 28 E CA 1.969 58.257 56.400 -0.187 0.000 0.812 28 E CB -0.077 29.539 29.700 -0.140 0.000 0.743 28 E HN 0.714 nan 8.360 nan 0.000 0.453 29 E N -0.234 119.862 120.200 -0.173 0.000 2.216 29 E HA -0.055 4.298 4.350 0.005 0.000 0.192 29 E C 1.207 177.719 176.600 -0.146 0.000 0.973 29 E CA 0.556 56.880 56.400 -0.127 0.000 0.851 29 E CB 0.362 30.005 29.700 -0.096 0.000 0.804 29 E HN 0.016 nan 8.360 nan 0.000 0.477 30 K N -0.364 119.900 120.400 -0.226 0.000 2.450 30 K HA 0.312 4.635 4.320 0.005 0.000 0.206 30 K C -0.074 176.281 176.600 -0.409 0.000 1.148 30 K CA 0.073 56.221 56.287 -0.232 0.000 1.014 30 K CB 1.531 33.938 32.500 -0.156 0.000 0.966 30 K HN -0.041 nan 8.250 nan 0.000 0.566 31 A N 1.191 123.595 122.820 -0.694 0.000 2.492 31 A HA 0.288 4.611 4.320 0.005 0.000 0.254 31 A C -0.568 176.225 177.584 -1.319 0.000 1.091 31 A CA 0.367 51.576 52.037 -1.380 0.000 0.768 31 A CB -0.283 17.414 19.000 -2.172 0.000 1.028 31 A HN 0.219 nan 8.150 nan 0.000 0.498 32 F N 2.335 121.452 119.950 -1.388 0.000 2.597 32 F HA 0.196 4.726 4.527 0.005 0.000 0.336 32 F C 1.209 176.744 175.800 -0.442 0.000 1.432 32 F CA -0.136 57.377 58.000 -0.812 0.000 1.120 32 F CB 0.513 39.064 39.000 -0.748 0.000 1.253 32 F HN 0.614 nan 8.300 nan 0.000 0.546 33 S N -0.313 115.285 115.700 -0.169 0.000 2.576 33 S HA 0.176 4.649 4.470 0.005 0.000 0.272 33 S C -1.615 173.009 174.600 0.039 0.000 1.352 33 S CA -0.903 57.307 58.200 0.016 0.000 1.021 33 S CB 0.993 64.195 63.200 0.003 0.000 0.887 33 S HN 0.115 nan 8.310 nan 0.000 0.542 34 P HA -0.152 nan 4.420 nan 0.000 0.217 34 P C 0.979 178.313 177.300 0.057 0.000 1.151 34 P CA 1.502 64.639 63.100 0.062 0.000 0.849 34 P CB -0.131 31.604 31.700 0.057 0.000 0.787 35 E N -0.826 119.398 120.200 0.040 0.000 2.401 35 E HA -0.110 4.243 4.350 0.005 0.000 0.199 35 E C 1.854 178.486 176.600 0.054 0.000 1.023 35 E CA 0.393 56.816 56.400 0.038 0.000 0.859 35 E CB -0.588 29.123 29.700 0.018 0.000 0.780 35 E HN 0.120 nan 8.360 nan 0.000 0.523 36 V N 0.993 120.941 119.914 0.056 0.000 2.548 36 V HA -0.190 3.933 4.120 0.005 0.000 0.249 36 V C 1.859 178.081 176.094 0.214 0.000 1.055 36 V CA 1.167 63.531 62.300 0.106 0.000 1.065 36 V CB -0.125 31.735 31.823 0.062 0.000 0.681 36 V HN 0.242 nan 8.190 nan 0.000 0.462 37 I N 0.532 121.204 120.570 0.170 0.000 2.163 37 I HA -0.114 4.059 4.170 0.005 0.000 0.240 37 I C -0.115 176.126 176.117 0.207 0.000 1.081 37 I CA 1.527 62.947 61.300 0.199 0.000 1.353 37 I CB -1.585 36.492 38.000 0.129 0.000 1.054 37 I HN 0.354 nan 8.210 nan 0.000 0.407 38 P HA -0.160 nan 4.420 nan 0.000 0.218 38 P C 1.790 179.153 177.300 0.104 0.000 1.148 38 P CA 1.418 64.578 63.100 0.100 0.000 0.822 38 P CB -0.015 31.727 31.700 0.070 0.000 0.784 39 M N -2.291 117.400 119.600 0.152 0.000 2.098 39 M HA -0.043 4.440 4.480 0.005 0.000 0.262 39 M C 2.078 178.499 176.300 0.202 0.000 1.072 39 M CA 1.413 56.812 55.300 0.164 0.000 1.133 39 M CB -1.785 30.931 32.600 0.193 0.000 1.344 39 M HN -0.065 nan 8.290 nan 0.000 0.414 40 F N 1.227 121.276 119.950 0.165 0.000 2.087 40 F HA -0.295 4.235 4.527 0.005 0.000 0.299 40 F C 2.831 178.563 175.800 -0.113 0.000 1.100 40 F CA 2.240 60.228 58.000 -0.019 0.000 1.226 40 F CB -0.734 38.274 39.000 0.014 0.000 0.983 40 F HN 0.214 nan 8.300 nan 0.000 0.479 41 S N 0.021 115.648 115.700 -0.122 0.000 2.365 41 S HA -0.229 4.244 4.470 0.005 0.000 0.225 41 S C 2.233 176.682 174.600 -0.252 0.000 1.039 41 S CA 1.638 59.706 58.200 -0.220 0.000 1.033 41 S CB -0.924 62.281 63.200 0.008 0.000 0.887 41 S HN 0.576 nan 8.310 nan 0.000 0.447 42 A N 0.867 123.602 122.820 -0.142 0.000 1.930 42 A HA 0.255 4.578 4.320 0.005 0.000 0.215 42 A C 2.216 179.705 177.584 -0.158 0.000 1.176 42 A CA 0.984 52.953 52.037 -0.114 0.000 0.632 42 A CB -0.630 18.343 19.000 -0.046 0.000 0.819 42 A HN 0.566 nan 8.150 nan 0.000 0.445 43 L N 0.573 121.685 121.223 -0.185 0.000 2.201 43 L HA -0.104 4.239 4.340 0.005 0.000 0.212 43 L C 2.339 179.015 176.870 -0.323 0.000 1.105 43 L CA 1.376 56.101 54.840 -0.191 0.000 0.775 43 L CB -0.192 41.812 42.059 -0.092 0.000 0.913 43 L HN 0.549 nan 8.230 nan 0.000 0.440 44 S N -1.657 113.726 115.700 -0.528 0.000 2.605 44 S HA 0.002 4.475 4.470 0.005 0.000 0.217 44 S C 0.581 174.969 174.600 -0.354 0.000 0.958 44 S CA -0.508 57.358 58.200 -0.558 0.000 0.919 44 S CB -0.353 62.258 63.200 -0.983 0.000 0.780 44 S HN 0.363 nan 8.310 nan 0.000 0.507 45 E N 1.284 121.328 120.200 -0.259 0.000 2.465 45 E HA 0.338 4.691 4.350 0.005 0.000 0.260 45 E C 1.275 177.802 176.600 -0.123 0.000 0.980 45 E CA 0.895 57.194 56.400 -0.168 0.000 0.927 45 E CB -0.380 29.248 29.700 -0.120 0.000 0.934 45 E HN 0.469 nan 8.360 nan 0.000 0.459 46 G N 2.554 111.297 108.800 -0.095 0.000 2.184 46 G HA2 -0.346 3.617 3.960 0.005 0.000 0.264 46 G HA3 -0.346 3.617 3.960 0.005 0.000 0.264 46 G C 0.340 175.221 174.900 -0.032 0.000 0.975 46 G CA 0.127 45.198 45.100 -0.047 0.000 0.642 46 G HN 0.925 nan 8.290 nan 0.000 0.536 47 A N 0.762 123.533 122.820 -0.082 0.000 2.462 47 A HA 0.628 4.951 4.320 0.005 0.000 0.243 47 A C 1.131 178.692 177.584 -0.038 0.000 1.076 47 A CA 1.217 53.218 52.037 -0.061 0.000 0.773 47 A CB 0.116 19.028 19.000 -0.146 0.000 1.010 47 A HN 1.800 nan 8.150 nan 0.000 0.493 48 T N 0.581 115.131 114.554 -0.006 0.000 2.828 48 T HA 0.355 4.708 4.350 0.005 0.000 0.290 48 T C -1.872 172.843 174.700 0.026 0.000 1.019 48 T CA -1.162 60.920 62.100 -0.031 0.000 1.031 48 T CB 0.498 69.319 68.868 -0.078 0.000 1.001 48 T HN 0.327 nan 8.240 nan 0.000 0.531 49 P HA -0.147 nan 4.420 nan 0.000 0.216 49 P C 1.793 179.183 177.300 0.150 0.000 1.154 49 P CA 1.206 64.406 63.100 0.165 0.000 0.865 49 P CB 0.045 31.744 31.700 -0.001 0.000 0.789 50 Q N -0.659 119.185 119.800 0.074 0.000 2.096 50 Q HA -0.204 4.139 4.340 0.005 0.000 0.204 50 Q C 1.637 177.682 176.000 0.075 0.000 0.982 50 Q CA 1.711 57.558 55.803 0.073 0.000 0.850 50 Q CB -0.389 28.380 28.738 0.051 0.000 0.901 50 Q HN 0.221 nan 8.270 nan 0.000 0.422 51 D N 0.006 120.441 120.400 0.058 0.000 2.144 51 D HA -0.145 4.498 4.640 0.005 0.000 0.200 51 D C 1.925 178.220 176.300 -0.009 0.000 0.978 51 D CA 0.878 54.894 54.000 0.025 0.000 0.833 51 D CB -0.129 40.676 40.800 0.007 0.000 0.961 51 D HN 0.304 nan 8.370 nan 0.000 0.470 52 L N 0.684 121.906 121.223 -0.002 0.000 2.046 52 L HA -0.179 4.164 4.340 0.005 0.000 0.208 52 L C 1.966 178.847 176.870 0.017 0.000 1.077 52 L CA 1.174 55.984 54.840 -0.050 0.000 0.747 52 L CB -0.494 41.486 42.059 -0.132 0.000 0.896 52 L HN 0.015 nan 8.230 nan 0.000 0.432 53 N N -1.215 117.562 118.700 0.128 0.000 2.223 53 N HA -0.154 4.589 4.740 0.005 0.000 0.185 53 N C 1.633 177.209 175.510 0.109 0.000 1.016 53 N CA 1.481 54.618 53.050 0.144 0.000 0.863 53 N CB -0.043 38.547 38.487 0.173 0.000 0.983 53 N HN 0.255 nan 8.380 nan 0.000 0.429 54 T N 1.077 115.683 114.554 0.086 0.000 2.708 54 T HA -0.102 4.251 4.350 0.005 0.000 0.266 54 T C 1.924 176.700 174.700 0.126 0.000 1.037 54 T CA 1.070 63.225 62.100 0.093 0.000 1.146 54 T CB -0.152 68.757 68.868 0.067 0.000 0.865 54 T HN 0.212 nan 8.240 nan 0.000 0.435 55 M N 0.612 120.244 119.600 0.054 0.000 2.080 55 M HA -0.058 4.425 4.480 0.005 0.000 0.260 55 M C 2.260 178.751 176.300 0.318 0.000 1.068 55 M CA 1.700 57.020 55.300 0.034 0.000 1.109 55 M CB -0.740 31.607 32.600 -0.421 0.000 1.342 55 M HN 0.182 nan 8.290 nan 0.000 0.405 56 L N -0.246 121.090 121.223 0.189 0.000 2.083 56 L HA -0.195 4.148 4.340 0.005 0.000 0.209 56 L C 1.378 178.391 176.870 0.238 0.000 1.083 56 L CA 1.226 56.195 54.840 0.216 0.000 0.752 56 L CB -0.746 41.377 42.059 0.106 0.000 0.899 56 L HN 0.361 nan 8.230 nan 0.000 0.433 57 N N -1.217 117.601 118.700 0.197 0.000 2.398 57 N HA -0.061 4.682 4.740 0.005 0.000 0.188 57 N C 1.154 176.768 175.510 0.173 0.000 1.122 57 N CA 0.749 53.899 53.050 0.166 0.000 0.866 57 N CB 0.208 38.770 38.487 0.126 0.000 0.970 57 N HN 0.312 nan 8.380 nan 0.000 0.462 58 T N -3.161 111.538 114.554 0.242 0.000 3.086 58 T HA 0.194 4.547 4.350 0.005 0.000 0.250 58 T C 0.473 175.256 174.700 0.138 0.000 1.074 58 T CA -0.246 61.974 62.100 0.200 0.000 0.988 58 T CB -0.080 68.938 68.868 0.249 0.000 0.988 58 T HN -0.231 nan 8.240 nan 0.000 0.530 59 V N 2.325 122.344 119.914 0.175 0.000 2.455 59 V HA 0.579 4.702 4.120 0.005 0.000 0.273 59 V C 1.023 177.184 176.094 0.111 0.000 1.045 59 V CA -0.650 61.716 62.300 0.109 0.000 0.976 59 V CB 0.632 32.598 31.823 0.238 0.000 0.993 59 V HN 0.560 nan 8.190 nan 0.000 0.475 60 G N 3.242 112.078 108.800 0.060 0.000 2.322 60 G HA2 0.611 4.574 3.960 0.005 0.000 0.309 60 G HA3 0.611 4.574 3.960 0.005 0.000 0.309 60 G C 0.350 175.281 174.900 0.052 0.000 1.121 60 G CA 0.418 45.545 45.100 0.044 0.000 0.886 60 G HN 1.400 nan 8.290 nan 0.000 0.447 61 G N 2.072 110.888 108.800 0.027 0.000 2.584 61 G HA2 -0.067 3.896 3.960 0.005 0.000 0.229 61 G HA3 -0.067 3.896 3.960 0.005 0.000 0.229 61 G C 0.330 175.266 174.900 0.061 0.000 1.320 61 G CA 0.049 45.109 45.100 -0.065 0.000 0.891 61 G HN 1.805 nan 8.290 nan 0.000 0.573 62 H N -1.274 117.879 119.070 0.138 0.000 2.791 62 H HA -0.185 4.374 4.556 0.005 0.000 0.302 62 H C 1.936 177.381 175.328 0.195 0.000 1.198 62 H CA 1.603 57.801 56.048 0.249 0.000 1.145 62 H CB -1.442 28.556 29.762 0.394 0.000 1.385 62 H HN 0.630 nan 8.280 nan 0.000 0.409 63 Q N 0.369 120.266 119.800 0.162 0.000 2.096 63 Q HA -0.054 4.289 4.340 0.005 0.000 0.204 63 Q C 2.564 178.632 176.000 0.115 0.000 0.982 63 Q CA 2.081 57.956 55.803 0.120 0.000 0.850 63 Q CB -0.077 28.702 28.738 0.069 0.000 0.901 63 Q HN 0.630 nan 8.270 nan 0.000 0.422 64 A N 0.550 123.438 122.820 0.114 0.000 1.873 64 A HA -0.223 4.100 4.320 0.005 0.000 0.218 64 A C 2.275 179.914 177.584 0.091 0.000 1.193 64 A CA 2.022 54.111 52.037 0.088 0.000 0.629 64 A CB -1.239 17.802 19.000 0.067 0.000 0.826 64 A HN 0.432 nan 8.150 nan 0.000 0.447 65 A N -1.114 121.801 122.820 0.159 0.000 1.908 65 A HA -0.160 4.163 4.320 0.005 0.000 0.218 65 A C 2.123 179.687 177.584 -0.034 0.000 1.181 65 A CA 2.195 54.270 52.037 0.064 0.000 0.627 65 A CB -0.486 18.567 19.000 0.088 0.000 0.818 65 A HN 0.441 nan 8.150 nan 0.000 0.445 66 M N -0.938 118.690 119.600 0.046 0.000 2.296 66 M HA -0.085 4.398 4.480 0.005 0.000 0.265 66 M C 2.104 178.414 176.300 0.017 0.000 1.064 66 M CA 1.604 56.917 55.300 0.022 0.000 1.109 66 M CB -1.157 31.502 32.600 0.099 0.000 1.396 66 M HN 0.632 nan 8.290 nan 0.000 0.430 67 Q N 0.561 120.379 119.800 0.030 0.000 2.123 67 Q HA 0.019 4.362 4.340 0.005 0.000 0.199 67 Q C 1.915 177.917 176.000 0.004 0.000 0.966 67 Q CA 1.486 57.303 55.803 0.023 0.000 0.845 67 Q CB -0.163 28.591 28.738 0.028 0.000 0.907 67 Q HN 0.499 nan 8.270 nan 0.000 0.439 68 M N -0.692 118.903 119.600 -0.009 0.000 2.117 68 M HA -0.134 4.349 4.480 0.005 0.000 0.262 68 M C 1.732 178.009 176.300 -0.039 0.000 1.065 68 M CA 0.886 56.172 55.300 -0.024 0.000 1.114 68 M CB -0.323 32.258 32.600 -0.032 0.000 1.361 68 M HN 0.265 nan 8.290 nan 0.000 0.408 69 L N 0.996 122.179 121.223 -0.066 0.000 2.013 69 L HA -0.233 4.109 4.340 0.005 0.000 0.212 69 L C 2.381 179.250 176.870 -0.003 0.000 1.073 69 L CA 1.985 56.785 54.840 -0.066 0.000 0.753 69 L CB -0.919 41.069 42.059 -0.117 0.000 0.890 69 L HN 0.264 nan 8.230 nan 0.000 0.432 70 K N -0.584 119.824 120.400 0.014 0.000 2.063 70 K HA -0.221 4.102 4.320 0.005 0.000 0.208 70 K C 1.924 178.538 176.600 0.023 0.000 1.048 70 K CA 1.806 58.116 56.287 0.039 0.000 0.928 70 K CB -0.093 32.429 32.500 0.038 0.000 0.713 70 K HN 0.426 nan 8.250 nan 0.000 0.442 71 E N -0.416 119.786 120.200 0.003 0.000 2.077 71 E HA -0.153 4.200 4.350 0.005 0.000 0.193 71 E C 1.947 178.531 176.600 -0.027 0.000 0.989 71 E CA 1.851 58.244 56.400 -0.011 0.000 0.800 71 E CB -0.040 29.651 29.700 -0.014 0.000 0.746 71 E HN 0.338 nan 8.360 nan 0.000 0.452 72 T N 1.019 115.559 114.554 -0.023 0.000 2.708 72 T HA -0.144 4.209 4.350 0.005 0.000 0.266 72 T C 1.933 176.603 174.700 -0.050 0.000 1.037 72 T CA 1.022 63.100 62.100 -0.036 0.000 1.146 72 T CB -0.197 68.660 68.868 -0.019 0.000 0.865 72 T HN 0.100 nan 8.240 nan 0.000 0.435 73 I N 1.428 122.013 120.570 0.025 0.000 2.179 73 I HA -0.183 3.990 4.170 0.005 0.000 0.242 73 I C 2.422 178.501 176.117 -0.063 0.000 1.088 73 I CA 0.930 62.283 61.300 0.088 0.000 1.357 73 I CB -0.350 37.812 38.000 0.269 0.000 1.051 73 I HN 0.159 nan 8.210 nan 0.000 0.409 74 N N 0.559 119.236 118.700 -0.039 0.000 2.149 74 N HA -0.237 4.506 4.740 0.005 0.000 0.188 74 N C 1.804 177.236 175.510 -0.131 0.000 1.019 74 N CA 1.373 54.384 53.050 -0.066 0.000 0.857 74 N CB -0.308 38.161 38.487 -0.031 0.000 0.997 74 N HN 0.389 nan 8.380 nan 0.000 0.426 75 E N 1.306 121.421 120.200 -0.142 0.000 2.072 75 E HA -0.105 4.248 4.350 0.005 0.000 0.190 75 E C 1.455 177.889 176.600 -0.276 0.000 0.982 75 E CA 1.124 57.428 56.400 -0.159 0.000 0.803 75 E CB -0.079 29.551 29.700 -0.117 0.000 0.755 75 E HN 0.154 nan 8.360 nan 0.000 0.453 76 E N 0.264 120.191 120.200 -0.456 0.000 2.153 76 E HA -0.117 4.236 4.350 0.005 0.000 0.194 76 E C 1.945 177.922 176.600 -1.038 0.000 0.988 76 E CA 1.092 56.978 56.400 -0.856 0.000 0.811 76 E CB -0.414 28.360 29.700 -1.543 0.000 0.746 76 E HN 0.406 nan 8.360 nan 0.000 0.466 77 A N 1.357 123.665 122.820 -0.854 0.000 1.930 77 A HA -0.017 4.306 4.320 0.005 0.000 0.217 77 A C 2.404 179.907 177.584 -0.135 0.000 1.175 77 A CA 1.781 53.542 52.037 -0.460 0.000 0.627 77 A CB -0.449 18.451 19.000 -0.166 0.000 0.815 77 A HN 0.258 nan 8.150 nan 0.000 0.443 78 A N -0.408 122.329 122.820 -0.138 0.000 1.898 78 A HA -0.119 4.204 4.320 0.005 0.000 0.216 78 A C 1.951 179.520 177.584 -0.024 0.000 1.181 78 A CA 1.597 53.602 52.037 -0.053 0.000 0.620 78 A CB -0.380 18.582 19.000 -0.062 0.000 0.819 78 A HN 0.433 nan 8.150 nan 0.000 0.442 79 E N -0.944 119.218 120.200 -0.063 0.000 2.106 79 E HA -0.170 4.183 4.350 0.005 0.000 0.192 79 E C 1.826 178.477 176.600 0.084 0.000 0.984 79 E CA 0.627 57.016 56.400 -0.019 0.000 0.806 79 E CB -0.417 29.249 29.700 -0.056 0.000 0.750 79 E HN 0.870 nan 8.360 nan 0.000 0.458 80 W N 2.475 123.748 121.300 -0.046 0.000 2.335 80 W HA -0.221 4.442 4.660 0.005 0.000 0.311 80 W C 1.122 177.746 176.519 0.174 0.000 1.213 80 W CA 1.738 59.167 57.345 0.140 0.000 1.274 80 W CB -0.130 29.418 29.460 0.147 0.000 1.148 80 W HN 0.037 nan 8.180 nan 0.000 0.498 81 D N -0.222 120.343 120.400 0.275 0.000 2.104 81 D HA -0.233 4.410 4.640 0.005 0.000 0.194 81 D C 2.181 178.501 176.300 0.033 0.000 0.994 81 D CA 1.769 55.856 54.000 0.146 0.000 0.830 81 D CB -0.662 40.208 40.800 0.116 0.000 0.959 81 D HN 0.228 nan 8.370 nan 0.000 0.452 82 R N 0.331 120.838 120.500 0.011 0.000 2.105 82 R HA -0.070 4.273 4.340 0.005 0.000 0.239 82 R C 2.003 178.243 176.300 -0.100 0.000 1.135 82 R CA 0.927 57.004 56.100 -0.038 0.000 0.967 82 R CB -0.148 30.131 30.300 -0.036 0.000 0.861 82 R HN 0.198 nan 8.270 nan 0.000 0.442 83 L N -0.579 120.557 121.223 -0.145 0.000 2.607 83 L HA 0.110 4.453 4.340 0.005 0.000 0.228 83 L C -0.081 176.391 176.870 -0.662 0.000 1.123 83 L CA 0.031 54.667 54.840 -0.339 0.000 0.890 83 L CB 0.312 42.160 42.059 -0.351 0.000 1.103 83 L HN 0.175 nan 8.230 nan 0.000 0.468 84 H N -0.899 117.940 119.070 -0.385 0.000 2.348 84 H HA 0.281 4.840 4.556 0.005 0.000 0.232 84 H C -2.399 172.786 175.328 -0.238 0.000 1.419 84 H CA -1.980 53.823 56.048 -0.409 0.000 1.416 84 H CB 0.134 29.466 29.762 -0.716 0.000 1.510 84 H HN -0.098 nan 8.280 nan 0.000 0.507 85 P HA 0.000 nan 4.420 nan 0.000 0.268 85 P C -0.327 176.904 177.300 -0.114 0.000 1.204 85 P CA -0.165 62.871 63.100 -0.106 0.000 0.768 85 P CB 0.975 32.600 31.700 -0.124 0.000 0.842 86 V N 0.661 120.524 119.914 -0.085 0.000 3.046 86 V HA 0.522 4.645 4.120 0.005 0.000 0.316 86 V C 0.088 176.126 176.094 -0.093 0.000 1.104 86 V CA -0.932 61.308 62.300 -0.101 0.000 1.006 86 V CB 1.412 33.229 31.823 -0.011 0.000 1.058 86 V HN 0.432 nan 8.190 nan 0.000 0.440 87 H N 1.131 120.210 119.070 0.016 0.000 2.660 87 H HA 0.443 5.002 4.556 0.005 0.000 0.374 87 H C 1.540 176.881 175.328 0.022 0.000 1.291 87 H CA 0.412 56.469 56.048 0.016 0.000 1.437 87 H CB 1.398 31.170 29.762 0.017 0.000 1.509 87 H HN 0.959 nan 8.280 nan 0.000 0.614 88 A N 1.350 124.267 122.820 0.162 0.000 1.948 88 A HA 0.011 4.334 4.320 0.005 0.000 0.220 88 A C 1.270 178.906 177.584 0.087 0.000 1.177 88 A CA 1.891 53.984 52.037 0.093 0.000 0.636 88 A CB -0.372 18.665 19.000 0.062 0.000 0.815 88 A HN 0.808 nan 8.150 nan 0.000 0.449 89 G N -2.477 106.384 108.800 0.101 0.000 2.559 89 G HA2 0.488 4.451 3.960 0.005 0.000 0.291 89 G HA3 0.488 4.451 3.960 0.005 0.000 0.291 89 G C -3.311 171.645 174.900 0.094 0.000 1.424 89 G CA -0.535 44.616 45.100 0.085 0.000 0.786 89 G HN 0.008 nan 8.290 nan 0.000 0.485 90 P HA 0.239 nan 4.420 nan 0.000 0.266 90 P C 0.831 178.161 177.300 0.051 0.000 1.195 90 P CA -0.238 62.908 63.100 0.077 0.000 0.768 90 P CB 1.122 32.862 31.700 0.066 0.000 0.838 91 I N 0.335 120.933 120.570 0.046 0.000 2.252 91 I HA -0.119 4.054 4.170 0.005 0.000 0.245 91 I C 1.150 177.274 176.117 0.011 0.000 1.102 91 I CA 1.285 62.588 61.300 0.006 0.000 1.385 91 I CB -0.357 37.635 38.000 -0.013 0.000 1.064 91 I HN 0.295 nan 8.210 nan 0.000 0.414 92 E N 2.191 122.406 120.200 0.026 0.000 2.200 92 E HA 0.141 4.494 4.350 0.005 0.000 0.283 92 E C -1.631 174.983 176.600 0.024 0.000 1.015 92 E CA -1.814 54.599 56.400 0.023 0.000 0.819 92 E CB 0.861 30.578 29.700 0.028 0.000 1.081 92 E HN 0.043 nan 8.360 nan 0.000 0.397 93 P HA -0.167 nan 4.420 nan 0.000 0.215 93 P C 1.170 178.480 177.300 0.016 0.000 1.157 93 P CA 1.260 64.369 63.100 0.015 0.000 0.874 93 P CB 0.187 31.893 31.700 0.010 0.000 0.790 94 G N -0.299 108.510 108.800 0.015 0.000 2.813 94 G HA2 -0.081 3.882 3.960 0.005 0.000 0.209 94 G HA3 -0.081 3.882 3.960 0.005 0.000 0.209 94 G C 0.776 175.686 174.900 0.017 0.000 1.150 94 G CA -0.151 44.956 45.100 0.012 0.000 0.785 94 G HN 0.498 nan 8.290 nan 0.000 0.535 95 Q N -0.498 119.320 119.800 0.029 0.000 2.373 95 Q HA 0.369 4.712 4.340 0.005 0.000 0.255 95 Q C 0.239 176.260 176.000 0.036 0.000 0.980 95 Q CA -0.669 55.158 55.803 0.041 0.000 0.882 95 Q CB 0.775 29.547 28.738 0.057 0.000 1.249 95 Q HN 0.141 nan 8.270 nan 0.000 0.438 96 M N 3.948 123.565 119.600 0.028 0.000 2.303 96 M HA 0.015 4.498 4.480 0.005 0.000 0.350 96 M C 0.217 176.578 176.300 0.101 0.000 1.518 96 M CA 0.022 55.332 55.300 0.017 0.000 1.070 96 M CB 0.459 33.031 32.600 -0.046 0.000 1.910 96 M HN 0.742 nan 8.290 nan 0.000 0.458 97 R N 4.380 124.972 120.500 0.153 0.000 2.734 97 R HA 0.133 4.476 4.340 0.005 0.000 0.266 97 R C -0.787 175.705 176.300 0.320 0.000 1.044 97 R CA -0.382 55.843 56.100 0.207 0.000 1.128 97 R CB 0.275 30.697 30.300 0.202 0.000 1.010 97 R HN 0.544 nan 8.270 nan 0.000 0.461 98 E N 3.006 123.305 120.200 0.165 0.000 2.360 98 E HA 0.162 4.515 4.350 0.005 0.000 0.269 98 E C -1.954 174.595 176.600 -0.085 0.000 1.022 98 E CA -1.779 54.645 56.400 0.041 0.000 0.887 98 E CB 0.775 30.490 29.700 0.025 0.000 0.990 98 E HN 0.509 nan 8.360 nan 0.000 0.426 99 P HA 0.157 nan 4.420 nan 0.000 0.275 99 P C -0.203 176.944 177.300 -0.255 0.000 1.227 99 P CA -0.339 62.307 63.100 -0.757 0.000 0.781 99 P CB 0.864 31.602 31.700 -1.604 0.000 0.906 100 R N 1.513 121.924 120.500 -0.149 0.000 2.608 100 R HA 0.390 4.733 4.340 0.005 0.000 0.255 100 R C 2.028 178.291 176.300 -0.062 0.000 1.086 100 R CA -0.557 55.560 56.100 0.029 0.000 1.125 100 R CB -0.834 29.502 30.300 0.060 0.000 1.193 100 R HN 0.587 nan 8.270 nan 0.000 0.553 101 G N 0.219 109.075 108.800 0.094 0.000 2.529 101 G HA2 -0.327 3.636 3.960 0.005 0.000 0.219 101 G HA3 -0.327 3.636 3.960 0.005 0.000 0.219 101 G C 1.264 176.166 174.900 0.004 0.000 1.177 101 G CA 1.584 46.740 45.100 0.094 0.000 0.773 101 G HN 0.611 nan 8.290 nan 0.000 0.573 102 S N 0.483 116.176 115.700 -0.012 0.000 2.442 102 S HA -0.087 4.386 4.470 0.005 0.000 0.236 102 S C 1.719 176.268 174.600 -0.086 0.000 1.007 102 S CA 1.642 59.819 58.200 -0.038 0.000 0.965 102 S CB -0.186 63.009 63.200 -0.008 0.000 0.773 102 S HN 0.392 nan 8.310 nan 0.000 0.504 103 D N 1.894 122.225 120.400 -0.114 0.000 2.123 103 D HA 0.064 4.707 4.640 0.005 0.000 0.200 103 D C 1.962 178.108 176.300 -0.257 0.000 0.976 103 D CA 1.076 55.004 54.000 -0.120 0.000 0.831 103 D CB -0.308 40.381 40.800 -0.185 0.000 0.974 103 D HN 0.445 nan 8.370 nan 0.000 0.469 104 I N 1.438 121.737 120.570 -0.452 0.000 2.264 104 I HA -0.228 3.945 4.170 0.005 0.000 0.248 104 I C 2.323 177.971 176.117 -0.782 0.000 1.111 104 I CA 1.025 61.931 61.300 -0.656 0.000 1.382 104 I CB -0.138 37.283 38.000 -0.965 0.000 1.060 104 I HN -0.089 nan 8.210 nan 0.000 0.418 105 A N 0.030 122.445 122.820 -0.675 0.000 2.208 105 A HA 0.295 4.618 4.320 0.005 0.000 0.209 105 A C 1.875 179.134 177.584 -0.540 0.000 1.161 105 A CA 0.804 52.243 52.037 -0.997 0.000 0.782 105 A CB -0.485 18.273 19.000 -0.403 0.000 0.816 105 A HN 0.575 nan 8.150 nan 0.000 0.477 106 G N -1.171 107.452 108.800 -0.296 0.000 2.141 106 G HA2 -0.318 3.645 3.960 0.005 0.000 0.242 106 G HA3 -0.318 3.645 3.960 0.005 0.000 0.242 106 G C 1.008 175.883 174.900 -0.042 0.000 0.982 106 G CA 1.375 46.409 45.100 -0.110 0.000 0.662 106 G HN 1.230 nan 8.290 nan 0.000 0.527 107 T N -2.905 111.619 114.554 -0.049 0.000 3.014 107 T HA 0.164 4.517 4.350 0.005 0.000 0.263 107 T C 2.029 176.733 174.700 0.007 0.000 1.078 107 T CA 2.178 64.274 62.100 -0.007 0.000 1.135 107 T CB -0.124 68.743 68.868 -0.002 0.000 0.895 107 T HN 1.076 nan 8.240 nan 0.000 0.480 108 T N -0.123 114.437 114.554 0.011 0.000 3.084 108 T HA 0.389 4.742 4.350 0.005 0.000 0.270 108 T C 0.503 175.242 174.700 0.066 0.000 1.008 108 T CA -0.170 61.951 62.100 0.035 0.000 0.900 108 T CB -0.022 68.868 68.868 0.036 0.000 1.084 108 T HN 0.503 nan 8.240 nan 0.000 0.538 109 S N 1.394 117.138 115.700 0.073 0.000 2.568 109 S HA 0.702 5.175 4.470 0.005 0.000 0.302 109 S C 0.022 174.643 174.600 0.035 0.000 1.082 109 S CA -0.659 57.608 58.200 0.112 0.000 1.009 109 S CB 1.635 65.006 63.200 0.286 0.000 1.069 109 S HN 0.456 nan 8.310 nan 0.000 0.500 110 T N -0.022 114.520 114.554 -0.019 0.000 2.874 110 T HA 0.412 4.764 4.350 0.005 0.000 0.281 110 T C 1.112 175.772 174.700 -0.065 0.000 0.994 110 T CA -0.792 61.282 62.100 -0.042 0.000 1.015 110 T CB 0.622 69.452 68.868 -0.064 0.000 1.028 110 T HN 0.507 nan 8.240 nan 0.000 0.523 111 L N 0.755 121.947 121.223 -0.053 0.000 2.013 111 L HA -0.108 4.235 4.340 0.005 0.000 0.212 111 L C 2.634 179.426 176.870 -0.130 0.000 1.073 111 L CA 1.886 56.682 54.840 -0.073 0.000 0.753 111 L CB -1.174 40.865 42.059 -0.033 0.000 0.890 111 L HN 0.653 nan 8.230 nan 0.000 0.432 112 Q N -0.107 119.616 119.800 -0.128 0.000 2.124 112 Q HA -0.214 4.129 4.340 0.005 0.000 0.202 112 Q C 2.219 178.052 176.000 -0.277 0.000 0.977 112 Q CA 1.827 57.532 55.803 -0.165 0.000 0.850 112 Q CB -0.279 28.382 28.738 -0.128 0.000 0.901 112 Q HN 0.665 nan 8.270 nan 0.000 0.429 113 E N 0.236 120.219 120.200 -0.363 0.000 2.077 113 E HA -0.196 4.157 4.350 0.005 0.000 0.193 113 E C 2.118 178.215 176.600 -0.839 0.000 0.989 113 E CA 0.894 56.851 56.400 -0.737 0.000 0.800 113 E CB -0.002 29.238 29.700 -0.766 0.000 0.746 113 E HN 0.444 nan 8.360 nan 0.000 0.452 114 Q N 0.250 119.851 119.800 -0.331 0.000 2.061 114 Q HA -0.193 4.150 4.340 0.005 0.000 0.204 114 Q C 2.238 178.191 176.000 -0.079 0.000 0.984 114 Q CA 1.184 56.980 55.803 -0.010 0.000 0.846 114 Q CB -0.076 28.665 28.738 0.005 0.000 0.902 114 Q HN 0.268 nan 8.270 nan 0.000 0.421 115 I N 0.438 120.894 120.570 -0.189 0.000 2.226 115 I HA -0.159 4.013 4.170 0.005 0.000 0.245 115 I C 2.341 178.381 176.117 -0.129 0.000 1.100 115 I CA 1.584 62.778 61.300 -0.176 0.000 1.374 115 I CB -1.781 36.099 38.000 -0.199 0.000 1.057 115 I HN 0.291 nan 8.210 nan 0.000 0.413 116 G N 0.399 109.062 108.800 -0.227 0.000 2.476 116 G HA2 -0.245 3.718 3.960 0.005 0.000 0.218 116 G HA3 -0.245 3.718 3.960 0.005 0.000 0.218 116 G C 1.471 176.299 174.900 -0.121 0.000 1.164 116 G CA 0.413 45.372 45.100 -0.235 0.000 0.768 116 G HN 0.278 nan 8.290 nan 0.000 0.560 117 W N 0.508 121.784 121.300 -0.040 0.000 2.379 117 W HA 0.109 4.771 4.660 0.004 0.000 0.307 117 W C 2.811 179.328 176.519 -0.002 0.000 1.200 117 W CA 0.703 58.024 57.345 -0.040 0.000 1.297 117 W CB -0.954 28.454 29.460 -0.086 0.000 1.140 117 W HN 0.226 nan 8.180 nan 0.000 0.507 118 M N -0.081 119.630 119.600 0.185 0.000 2.202 118 M HA -0.146 4.337 4.480 0.005 0.000 0.262 118 M C 1.680 178.026 176.300 0.077 0.000 1.063 118 M CA 2.368 57.724 55.300 0.092 0.000 1.097 118 M CB -0.679 31.933 32.600 0.019 0.000 1.382 118 M HN -0.072 nan 8.290 nan 0.000 0.413 119 T N -4.096 110.501 114.554 0.071 0.000 3.092 119 T HA 0.102 4.455 4.350 0.005 0.000 0.258 119 T C 0.504 175.250 174.700 0.076 0.000 1.031 119 T CA -0.413 61.717 62.100 0.050 0.000 0.925 119 T CB -0.386 68.490 68.868 0.015 0.000 1.036 119 T HN 0.330 nan 8.240 nan 0.000 0.544 120 H N 2.292 121.386 119.070 0.039 0.000 2.895 120 H HA 0.171 4.731 4.556 0.005 0.000 0.371 120 H C -0.385 174.969 175.328 0.044 0.000 1.219 120 H CA 0.568 56.647 56.048 0.051 0.000 1.431 120 H CB 0.561 30.385 29.762 0.104 0.000 1.414 120 H HN 0.261 nan 8.280 nan 0.000 0.617 121 N N 3.701 122.072 118.700 -0.548 0.000 2.524 121 N HA 0.253 4.996 4.740 0.005 0.000 0.261 121 N C -2.710 172.667 175.510 -0.223 0.000 0.998 121 N CA -1.510 51.380 53.050 -0.267 0.000 0.915 121 N CB 1.137 39.500 38.487 -0.208 0.000 1.187 121 N HN 0.341 nan 8.380 nan 0.000 0.507 122 P HA 0.472 nan 4.420 nan 0.000 0.278 122 P C -2.787 174.606 177.300 0.154 0.000 1.258 122 P CA -1.451 61.687 63.100 0.064 0.000 0.811 122 P CB -0.115 31.632 31.700 0.077 0.000 1.063 123 P HA 0.137 nan 4.420 nan 0.000 0.267 123 P C -0.420 176.974 177.300 0.156 0.000 1.200 123 P CA 0.456 63.642 63.100 0.142 0.000 0.772 123 P CB 0.175 31.922 31.700 0.079 0.000 0.855 124 I N 4.742 125.413 120.570 0.169 0.000 2.412 124 I HA 0.217 4.390 4.170 0.005 0.000 0.279 124 I C -1.941 174.199 176.117 0.037 0.000 1.063 124 I CA -1.966 59.387 61.300 0.090 0.000 1.193 124 I CB 1.338 39.380 38.000 0.069 0.000 1.370 124 I HN 0.135 nan 8.210 nan 0.000 0.479 125 P HA 0.035 nan 4.420 nan 0.000 0.231 125 P C 1.162 178.381 177.300 -0.135 0.000 1.811 125 P CA -0.117 62.962 63.100 -0.036 0.000 1.051 125 P CB 0.427 32.113 31.700 -0.023 0.000 1.951 126 V N 0.978 120.803 119.914 -0.149 0.000 2.490 126 V HA -0.086 4.037 4.120 0.005 0.000 0.250 126 V C 2.313 178.251 176.094 -0.259 0.000 1.061 126 V CA 2.065 64.181 62.300 -0.307 0.000 1.064 126 V CB -1.999 29.664 31.823 -0.267 0.000 0.670 126 V HN 0.301 nan 8.190 nan 0.000 0.461 127 G N 0.231 108.949 108.800 -0.137 0.000 2.433 127 G HA2 -0.198 3.765 3.960 0.005 0.000 0.216 127 G HA3 -0.198 3.765 3.960 0.005 0.000 0.216 127 G C 1.487 176.299 174.900 -0.146 0.000 1.186 127 G CA 0.896 45.933 45.100 -0.106 0.000 0.779 127 G HN 0.528 nan 8.290 nan 0.000 0.543 128 E N 0.526 120.639 120.200 -0.144 0.000 2.118 128 E HA -0.100 4.253 4.350 0.005 0.000 0.195 128 E C 2.589 179.067 176.600 -0.203 0.000 0.992 128 E CA 0.648 56.965 56.400 -0.139 0.000 0.804 128 E CB -0.228 29.418 29.700 -0.089 0.000 0.741 128 E HN 0.550 nan 8.360 nan 0.000 0.458 129 I N 0.293 120.670 120.570 -0.322 0.000 2.163 129 I HA -0.291 3.882 4.170 0.005 0.000 0.240 129 I C 2.505 178.104 176.117 -0.862 0.000 1.081 129 I CA 1.071 62.035 61.300 -0.559 0.000 1.353 129 I CB -0.436 37.074 38.000 -0.818 0.000 1.054 129 I HN 0.028 nan 8.210 nan 0.000 0.407 130 Y N 2.199 121.915 120.300 -0.973 0.000 2.151 130 Y HA -0.292 4.261 4.550 0.005 0.000 0.284 130 Y C 2.437 178.125 175.900 -0.354 0.000 1.166 130 Y CA 1.488 59.097 58.100 -0.819 0.000 1.163 130 Y CB -0.530 37.629 38.460 -0.503 0.000 0.974 130 Y HN 0.079 nan 8.280 nan 0.000 0.511 131 K N -0.420 119.865 120.400 -0.192 0.000 2.103 131 K HA -0.239 4.084 4.320 0.005 0.000 0.207 131 K C 2.369 178.978 176.600 0.015 0.000 1.048 131 K CA 1.640 57.886 56.287 -0.068 0.000 0.930 131 K CB -0.216 32.239 32.500 -0.076 0.000 0.716 131 K HN 0.207 nan 8.250 nan 0.000 0.444 132 R N 0.051 120.528 120.500 -0.037 0.000 2.073 132 R HA -0.154 4.189 4.340 0.005 0.000 0.234 132 R C 1.916 178.358 176.300 0.237 0.000 1.134 132 R CA 1.708 57.859 56.100 0.086 0.000 0.952 132 R CB -0.097 30.259 30.300 0.095 0.000 0.850 132 R HN 0.258 nan 8.270 nan 0.000 0.433 133 W N 0.593 121.923 121.300 0.050 0.000 2.338 133 W HA -0.129 4.533 4.660 0.004 0.000 0.304 133 W C 1.941 178.448 176.519 -0.020 0.000 1.212 133 W CA 0.487 57.860 57.345 0.047 0.000 1.264 133 W CB -0.954 28.574 29.460 0.112 0.000 1.142 133 W HN 0.161 nan 8.180 nan 0.000 0.512 134 I N -0.181 120.466 120.570 0.129 0.000 2.252 134 I HA -0.293 3.880 4.170 0.005 0.000 0.245 134 I C 2.322 178.366 176.117 -0.122 0.000 1.102 134 I CA 1.329 62.572 61.300 -0.094 0.000 1.385 134 I CB -0.601 37.235 38.000 -0.273 0.000 1.064 134 I HN -0.188 nan 8.210 nan 0.000 0.414 135 I N 0.306 120.867 120.570 -0.014 0.000 2.361 135 I HA -0.290 3.883 4.170 0.005 0.000 0.251 135 I C 2.445 178.570 176.117 0.013 0.000 1.133 135 I CA 1.222 62.524 61.300 0.004 0.000 1.413 135 I CB -0.209 37.853 38.000 0.104 0.000 1.073 135 I HN 0.233 nan 8.210 nan 0.000 0.424 136 L N 0.356 121.614 121.223 0.058 0.000 2.012 136 L HA -0.197 4.146 4.340 0.005 0.000 0.210 136 L C 2.645 179.517 176.870 0.003 0.000 1.073 136 L CA 1.824 56.694 54.840 0.051 0.000 0.748 136 L CB -1.087 41.026 42.059 0.089 0.000 0.891 136 L HN 0.335 nan 8.230 nan 0.000 0.431 137 G N -0.206 108.581 108.800 -0.022 0.000 2.421 137 G HA2 -0.217 3.746 3.960 0.005 0.000 0.216 137 G HA3 -0.217 3.746 3.960 0.005 0.000 0.216 137 G C 1.595 176.418 174.900 -0.128 0.000 1.171 137 G CA 0.495 45.552 45.100 -0.073 0.000 0.775 137 G HN 0.240 nan 8.290 nan 0.000 0.543 138 L N 0.581 121.700 121.223 -0.173 0.000 2.081 138 L HA -0.125 4.218 4.340 0.005 0.000 0.212 138 L C 2.618 179.445 176.870 -0.071 0.000 1.080 138 L CA 0.977 55.707 54.840 -0.184 0.000 0.754 138 L CB -0.417 41.532 42.059 -0.183 0.000 0.893 138 L HN 0.175 nan 8.230 nan 0.000 0.433 139 N N 0.115 118.796 118.700 -0.032 0.000 2.396 139 N HA -0.124 4.619 4.740 0.005 0.000 0.180 139 N C 1.732 177.247 175.510 0.008 0.000 1.028 139 N CA 0.971 54.024 53.050 0.005 0.000 0.893 139 N CB 0.071 38.570 38.487 0.019 0.000 0.967 139 N HN 0.420 nan 8.380 nan 0.000 0.440 140 K N 0.596 120.991 120.400 -0.009 0.000 2.031 140 K HA 0.080 4.403 4.320 0.005 0.000 0.205 140 K C 2.012 178.618 176.600 0.010 0.000 1.049 140 K CA 0.718 57.003 56.287 -0.003 0.000 0.939 140 K CB 0.027 32.517 32.500 -0.017 0.000 0.717 140 K HN 0.069 nan 8.250 nan 0.000 0.438 141 I N 1.314 121.878 120.570 -0.011 0.000 2.394 141 I HA -0.232 3.941 4.170 0.005 0.000 0.251 141 I C 2.177 178.398 176.117 0.174 0.000 1.136 141 I CA 0.807 62.131 61.300 0.039 0.000 1.425 141 I CB -0.347 37.585 38.000 -0.113 0.000 1.079 141 I HN 0.009 nan 8.210 nan 0.000 0.425 142 V N -0.932 119.058 119.914 0.127 0.000 2.568 142 V HA -0.243 3.880 4.120 0.005 0.000 0.253 142 V C 2.366 178.573 176.094 0.189 0.000 1.072 142 V CA 1.428 63.843 62.300 0.192 0.000 1.084 142 V CB -1.069 30.823 31.823 0.115 0.000 0.676 142 V HN 0.356 nan 8.190 nan 0.000 0.469 143 R N 0.020 120.588 120.500 0.114 0.000 2.127 143 R HA -0.026 4.316 4.340 0.005 0.000 0.238 143 R C 2.298 178.628 176.300 0.048 0.000 1.134 143 R CA 2.056 58.199 56.100 0.072 0.000 0.975 143 R CB -0.496 29.828 30.300 0.039 0.000 0.865 143 R HN 0.516 nan 8.270 nan 0.000 0.447 144 M N -0.898 118.728 119.600 0.043 0.000 2.460 144 M HA -0.072 4.411 4.480 0.005 0.000 0.263 144 M C 0.038 176.165 176.300 -0.288 0.000 1.071 144 M CA 1.301 56.514 55.300 -0.145 0.000 1.096 144 M CB 0.079 32.534 32.600 -0.242 0.000 1.408 144 M HN 0.010 nan 8.290 nan 0.000 0.463 145 Y N 0.000 120.338 120.300 0.063 0.000 2.660 145 Y HA 0.000 4.553 4.550 0.004 0.000 0.201 145 Y CA 0.000 58.139 58.100 0.065 0.000 1.940 145 Y CB 0.000 38.513 38.460 0.089 0.000 1.050 145 Y HN 0.000 nan 8.280 nan 0.000 0.758