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_C 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 0.000 177.245 177.300 -0.092 0.000 1.155 1 P CA 0.000 63.048 63.100 -0.086 0.000 0.800 1 P CB 0.000 31.638 31.700 -0.104 0.000 0.726 2 I N 0.835 121.379 120.570 -0.045 0.000 2.509 2 I HA 0.612 4.782 4.170 -0.001 0.000 0.293 2 I C 0.152 176.245 176.117 -0.040 0.000 1.020 2 I CA -1.081 60.207 61.300 -0.021 0.000 1.088 2 I CB 2.066 40.074 38.000 0.012 0.000 1.267 2 I HN 0.289 nan 8.210 nan 0.000 0.430 3 V N 2.070 121.961 119.914 -0.038 0.000 3.102 3 V HA 0.536 4.655 4.120 -0.001 0.000 0.312 3 V C -0.784 175.297 176.094 -0.022 0.000 1.135 3 V CA -0.852 61.427 62.300 -0.036 0.000 1.022 3 V CB 1.837 33.631 31.823 -0.048 0.000 1.056 3 V HN 0.829 nan 8.190 nan 0.000 0.436 4 Q N 2.301 122.089 119.800 -0.020 0.000 2.243 4 Q HA 0.399 4.739 4.340 -0.001 0.000 0.252 4 Q C -0.273 175.718 176.000 -0.015 0.000 0.909 4 Q CA -0.570 55.224 55.803 -0.015 0.000 0.922 4 Q CB 1.307 30.037 28.738 -0.013 0.000 1.215 4 Q HN 1.011 nan 8.270 nan 0.000 0.427 5 N N 2.448 121.140 118.700 -0.012 0.000 2.418 5 N HA 0.085 4.824 4.740 -0.001 0.000 0.283 5 N C 0.594 176.098 175.510 -0.010 0.000 1.267 5 N CA -0.308 52.735 53.050 -0.012 0.000 0.975 5 N CB 0.291 38.773 38.487 -0.009 0.000 1.167 5 N HN 0.645 nan 8.380 nan 0.000 0.581 6 L N -1.384 119.833 121.223 -0.009 0.000 2.362 6 L HA -0.069 4.270 4.340 -0.001 0.000 0.219 6 L C 1.401 178.267 176.870 -0.008 0.000 1.134 6 L CA 1.026 55.861 54.840 -0.009 0.000 0.807 6 L CB -0.413 41.641 42.059 -0.008 0.000 0.927 6 L HN 0.492 nan 8.230 nan 0.000 0.447 7 Q N -0.171 119.624 119.800 -0.008 0.000 2.451 7 Q HA 0.129 4.469 4.340 -0.001 0.000 0.206 7 Q C 1.534 177.529 176.000 -0.008 0.000 0.947 7 Q CA 0.780 56.578 55.803 -0.007 0.000 0.937 7 Q CB 0.376 29.110 28.738 -0.007 0.000 1.025 7 Q HN 0.440 nan 8.270 nan 0.000 0.511 8 G N -0.739 108.056 108.800 -0.008 0.000 2.157 8 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.239 8 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.239 8 G C -0.070 174.824 174.900 -0.009 0.000 0.982 8 G CA -0.277 44.818 45.100 -0.009 0.000 0.650 8 G HN 0.223 nan 8.290 nan 0.000 0.527 9 Q N -0.066 119.728 119.800 -0.009 0.000 2.226 9 Q HA 0.608 4.947 4.340 -0.001 0.000 0.256 9 Q C 0.328 176.324 176.000 -0.008 0.000 0.962 9 Q CA -0.682 55.115 55.803 -0.009 0.000 0.887 9 Q CB 1.181 29.913 28.738 -0.009 0.000 1.282 9 Q HN 0.251 nan 8.270 nan 0.000 0.449 10 M N 2.455 122.051 119.600 -0.007 0.000 2.162 10 M HA 0.295 4.775 4.480 -0.001 0.000 0.356 10 M C -0.017 176.284 176.300 0.002 0.000 1.303 10 M CA -0.361 54.937 55.300 -0.003 0.000 1.116 10 M CB 0.075 32.675 32.600 -0.001 0.000 1.632 10 M HN 0.455 nan 8.290 nan 0.000 0.469 11 V N 0.465 120.384 119.914 0.007 0.000 3.130 11 V HA 0.592 4.711 4.120 -0.001 0.000 0.310 11 V C -0.752 175.372 176.094 0.050 0.000 1.158 11 V CA -1.070 61.245 62.300 0.025 0.000 1.029 11 V CB 1.903 33.735 31.823 0.015 0.000 1.057 11 V HN 0.896 nan 8.190 nan 0.000 0.436 12 H N 1.469 120.525 119.070 -0.024 0.000 2.652 12 H HA 0.607 5.163 4.556 -0.000 0.000 0.349 12 H C -0.256 175.062 175.328 -0.018 0.000 1.099 12 H CA 0.681 56.717 56.048 -0.021 0.000 1.417 12 H CB 1.287 31.037 29.762 -0.021 0.000 1.457 12 H HN 0.923 nan 8.280 nan 0.000 0.568 13 Q N 3.177 122.633 119.800 -0.573 0.000 2.340 13 Q HA 0.606 4.946 4.340 -0.001 0.000 0.268 13 Q C -1.143 174.415 176.000 -0.736 0.000 1.031 13 Q CA -0.978 54.558 55.803 -0.445 0.000 0.804 13 Q CB 1.607 30.204 28.738 -0.236 0.000 1.286 13 Q HN 0.901 nan 8.270 nan 0.000 0.448 14 A N 3.724 126.306 122.820 -0.397 0.000 2.366 14 A HA 0.351 4.670 4.320 -0.001 0.000 0.249 14 A C -0.113 177.395 177.584 -0.126 0.000 1.084 14 A CA -0.424 51.507 52.037 -0.177 0.000 0.794 14 A CB 0.075 19.093 19.000 0.031 0.000 1.034 14 A HN 0.858 nan 8.150 nan 0.000 0.491 15 I N 1.630 122.176 120.570 -0.041 0.000 2.845 15 I HA -0.035 4.135 4.170 -0.001 0.000 0.296 15 I C 1.250 177.355 176.117 -0.020 0.000 1.216 15 I CA 0.330 61.611 61.300 -0.031 0.000 1.438 15 I CB 0.100 38.101 38.000 0.002 0.000 1.342 15 I HN 0.748 nan 8.210 nan 0.000 0.577 16 S N 5.726 121.411 115.700 -0.025 0.000 2.603 16 S HA 0.270 4.740 4.470 -0.001 0.000 0.268 16 S C -1.741 172.863 174.600 0.007 0.000 1.317 16 S CA -1.161 57.029 58.200 -0.016 0.000 1.012 16 S CB 1.178 64.365 63.200 -0.021 0.000 0.926 16 S HN 0.405 nan 8.310 nan 0.000 0.539 17 P HA -0.169 nan 4.420 nan 0.000 0.215 17 P C 1.592 178.906 177.300 0.024 0.000 1.163 17 P CA 1.514 64.625 63.100 0.019 0.000 0.894 17 P CB 0.016 31.724 31.700 0.012 0.000 0.791 18 R N -1.175 119.334 120.500 0.014 0.000 2.112 18 R HA -0.136 4.204 4.340 -0.001 0.000 0.242 18 R C 2.289 178.607 176.300 0.030 0.000 1.137 18 R CA 2.275 58.385 56.100 0.016 0.000 0.944 18 R CB -1.440 28.863 30.300 0.005 0.000 0.857 18 R HN 0.238 nan 8.270 nan 0.000 0.435 19 T N 1.239 115.808 114.554 0.026 0.000 2.737 19 T HA -0.103 4.247 4.350 -0.001 0.000 0.265 19 T C 1.682 176.437 174.700 0.093 0.000 1.038 19 T CA 0.975 63.098 62.100 0.038 0.000 1.144 19 T CB -0.183 68.685 68.868 0.002 0.000 0.866 19 T HN 0.052 nan 8.240 nan 0.000 0.434 20 L N 1.845 123.122 121.223 0.089 0.000 2.056 20 L HA 0.025 4.364 4.340 -0.001 0.000 0.207 20 L C 2.130 179.088 176.870 0.147 0.000 1.078 20 L CA 1.510 56.438 54.840 0.147 0.000 0.749 20 L CB -0.865 41.261 42.059 0.112 0.000 0.901 20 L HN 0.110 nan 8.230 nan 0.000 0.433 21 N N 0.118 118.868 118.700 0.085 0.000 2.037 21 N HA -0.227 4.513 4.740 -0.001 0.000 0.196 21 N C 1.784 177.326 175.510 0.054 0.000 1.034 21 N CA 1.889 54.971 53.050 0.053 0.000 0.861 21 N CB -0.349 38.157 38.487 0.032 0.000 1.039 21 N HN 0.519 nan 8.380 nan 0.000 0.427 22 A N 0.782 123.648 122.820 0.076 0.000 1.933 22 A HA -0.160 4.160 4.320 -0.001 0.000 0.218 22 A C 2.154 179.811 177.584 0.121 0.000 1.175 22 A CA 1.114 53.196 52.037 0.075 0.000 0.628 22 A CB -1.097 17.950 19.000 0.079 0.000 0.814 22 A HN 0.663 nan 8.150 nan 0.000 0.444 23 W N 0.705 122.002 121.300 -0.005 0.000 2.358 23 W HA -0.161 4.498 4.660 -0.002 0.000 0.303 23 W C 1.636 178.153 176.519 -0.004 0.000 1.208 23 W CA 1.891 59.240 57.345 0.007 0.000 1.274 23 W CB -0.139 29.338 29.460 0.028 0.000 1.138 23 W HN 0.188 nan 8.180 nan 0.000 0.515 24 V N 1.861 121.676 119.914 -0.165 0.000 2.332 24 V HA -0.328 3.792 4.120 -0.001 0.000 0.248 24 V C 2.394 178.332 176.094 -0.261 0.000 1.055 24 V CA 2.299 64.439 62.300 -0.266 0.000 1.038 24 V CB -0.851 30.918 31.823 -0.089 0.000 0.651 24 V HN 0.137 nan 8.190 nan 0.000 0.450 25 K N -0.440 119.866 120.400 -0.156 0.000 2.057 25 K HA -0.114 4.206 4.320 -0.001 0.000 0.206 25 K C 2.089 178.581 176.600 -0.181 0.000 1.050 25 K CA 1.289 57.499 56.287 -0.130 0.000 0.935 25 K CB -0.383 32.079 32.500 -0.063 0.000 0.715 25 K HN 0.331 nan 8.250 nan 0.000 0.439 26 V N 1.170 120.958 119.914 -0.210 0.000 2.295 26 V HA -0.231 3.888 4.120 -0.001 0.000 0.246 26 V C 2.301 178.131 176.094 -0.441 0.000 1.049 26 V CA 1.505 63.657 62.300 -0.247 0.000 1.024 26 V CB -0.305 31.441 31.823 -0.129 0.000 0.648 26 V HN 0.082 nan 8.190 nan 0.000 0.447 27 V N -0.175 119.314 119.914 -0.707 0.000 2.287 27 V HA -0.240 3.879 4.120 -0.001 0.000 0.248 27 V C 2.580 178.391 176.094 -0.471 0.000 1.053 27 V CA 1.997 63.832 62.300 -0.775 0.000 1.027 27 V CB -0.691 30.602 31.823 -0.884 0.000 0.646 27 V HN 0.580 nan 8.190 nan 0.000 0.447 28 E N -0.132 119.875 120.200 -0.321 0.000 2.085 28 E HA -0.288 4.061 4.350 -0.001 0.000 0.194 28 E C 2.202 178.708 176.600 -0.156 0.000 0.994 28 E CA 1.727 58.016 56.400 -0.185 0.000 0.801 28 E CB -0.129 29.491 29.700 -0.134 0.000 0.743 28 E HN 0.752 nan 8.360 nan 0.000 0.453 29 E N 0.270 120.366 120.200 -0.173 0.000 2.190 29 E HA -0.061 4.289 4.350 -0.001 0.000 0.191 29 E C 1.278 177.791 176.600 -0.144 0.000 0.978 29 E CA 0.623 56.946 56.400 -0.127 0.000 0.839 29 E CB 0.327 29.968 29.700 -0.098 0.000 0.787 29 E HN 0.036 nan 8.360 nan 0.000 0.473 30 K N -0.642 119.620 120.400 -0.230 0.000 2.491 30 K HA 0.296 4.615 4.320 -0.001 0.000 0.211 30 K C -0.149 176.200 176.600 -0.419 0.000 1.210 30 K CA 0.063 56.209 56.287 -0.234 0.000 1.003 30 K CB 1.514 33.910 32.500 -0.172 0.000 1.009 30 K HN -0.054 nan 8.250 nan 0.000 0.577 31 A N 1.206 123.599 122.820 -0.711 0.000 2.492 31 A HA 0.282 4.601 4.320 -0.001 0.000 0.254 31 A C -0.512 176.224 177.584 -1.413 0.000 1.091 31 A CA 0.397 51.565 52.037 -1.448 0.000 0.768 31 A CB -0.338 17.387 19.000 -2.125 0.000 1.028 31 A HN 0.225 nan 8.150 nan 0.000 0.498 32 F N 2.296 121.377 119.950 -1.448 0.000 2.679 32 F HA 0.186 4.713 4.527 -0.000 0.000 0.354 32 F C 1.215 176.744 175.800 -0.452 0.000 1.423 32 F CA -0.080 57.407 58.000 -0.854 0.000 1.141 32 F CB 0.443 38.972 39.000 -0.785 0.000 1.168 32 F HN 0.605 nan 8.300 nan 0.000 0.530 33 S N -0.411 115.192 115.700 -0.163 0.000 2.580 33 S HA 0.163 4.632 4.470 -0.001 0.000 0.266 33 S C -1.626 172.999 174.600 0.042 0.000 1.354 33 S CA -0.910 57.309 58.200 0.031 0.000 1.008 33 S CB 0.932 64.140 63.200 0.013 0.000 0.898 33 S HN 0.093 nan 8.310 nan 0.000 0.555 34 P HA -0.111 nan 4.420 nan 0.000 0.217 34 P C 0.958 178.293 177.300 0.058 0.000 1.148 34 P CA 1.325 64.465 63.100 0.066 0.000 0.828 34 P CB -0.072 31.665 31.700 0.061 0.000 0.783 35 E N -0.866 119.358 120.200 0.039 0.000 2.265 35 E HA -0.110 4.239 4.350 -0.001 0.000 0.196 35 E C 1.932 178.560 176.600 0.047 0.000 0.996 35 E CA 0.456 56.877 56.400 0.034 0.000 0.832 35 E CB -1.113 28.595 29.700 0.013 0.000 0.756 35 E HN 0.024 nan 8.360 nan 0.000 0.491 36 V N 0.492 120.429 119.914 0.038 0.000 2.490 36 V HA -0.238 3.881 4.120 -0.001 0.000 0.250 36 V C 1.738 177.959 176.094 0.210 0.000 1.061 36 V CA 1.395 63.746 62.300 0.085 0.000 1.064 36 V CB -0.182 31.652 31.823 0.018 0.000 0.670 36 V HN 0.294 nan 8.190 nan 0.000 0.461 37 I N 0.303 120.975 120.570 0.170 0.000 2.163 37 I HA -0.097 4.073 4.170 -0.001 0.000 0.240 37 I C -0.043 176.200 176.117 0.210 0.000 1.081 37 I CA 1.403 62.825 61.300 0.204 0.000 1.353 37 I CB -1.655 36.427 38.000 0.136 0.000 1.054 37 I HN 0.346 nan 8.210 nan 0.000 0.407 38 P HA -0.193 nan 4.420 nan 0.000 0.216 38 P C 1.784 179.146 177.300 0.103 0.000 1.150 38 P CA 1.590 64.749 63.100 0.098 0.000 0.843 38 P CB -0.117 31.623 31.700 0.067 0.000 0.787 39 M N -2.236 117.453 119.600 0.149 0.000 2.099 39 M HA -0.093 4.387 4.480 -0.001 0.000 0.262 39 M C 2.136 178.566 176.300 0.217 0.000 1.067 39 M CA 1.515 56.919 55.300 0.173 0.000 1.124 39 M CB -1.879 30.840 32.600 0.198 0.000 1.353 39 M HN -0.048 nan 8.290 nan 0.000 0.410 40 F N 1.189 121.240 119.950 0.167 0.000 2.102 40 F HA -0.146 4.381 4.527 -0.001 0.000 0.298 40 F C 2.441 178.169 175.800 -0.121 0.000 1.105 40 F CA 1.613 59.597 58.000 -0.026 0.000 1.239 40 F CB -0.545 38.449 39.000 -0.010 0.000 0.991 40 F HN 0.077 nan 8.300 nan 0.000 0.474 41 S N 0.526 116.147 115.700 -0.131 0.000 2.372 41 S HA -0.270 4.200 4.470 -0.001 0.000 0.227 41 S C 2.279 176.711 174.600 -0.279 0.000 1.044 41 S CA 1.472 59.528 58.200 -0.240 0.000 1.050 41 S CB -0.955 62.231 63.200 -0.024 0.000 0.901 41 S HN 0.596 nan 8.310 nan 0.000 0.447 42 A N 0.889 123.609 122.820 -0.167 0.000 1.874 42 A HA 0.139 4.458 4.320 -0.001 0.000 0.214 42 A C 2.094 179.567 177.584 -0.185 0.000 1.189 42 A CA 0.882 52.837 52.037 -0.136 0.000 0.615 42 A CB -0.645 18.321 19.000 -0.056 0.000 0.830 42 A HN 0.442 nan 8.150 nan 0.000 0.443 43 L N 0.801 121.908 121.223 -0.194 0.000 2.191 43 L HA -0.137 4.202 4.340 -0.001 0.000 0.212 43 L C 2.535 179.203 176.870 -0.337 0.000 1.103 43 L CA 1.435 56.159 54.840 -0.193 0.000 0.769 43 L CB -0.302 41.716 42.059 -0.067 0.000 0.908 43 L HN 0.579 nan 8.230 nan 0.000 0.438 44 S N -2.029 113.323 115.700 -0.580 0.000 2.603 44 S HA 0.032 4.501 4.470 -0.001 0.000 0.220 44 S C 0.670 175.037 174.600 -0.388 0.000 0.967 44 S CA -0.305 57.533 58.200 -0.605 0.000 0.920 44 S CB -0.311 62.251 63.200 -1.063 0.000 0.773 44 S HN 0.239 nan 8.310 nan 0.000 0.529 45 E N 1.581 121.605 120.200 -0.294 0.000 2.558 45 E HA 0.196 4.545 4.350 -0.001 0.000 0.255 45 E C 1.230 177.740 176.600 -0.150 0.000 0.968 45 E CA 1.045 57.329 56.400 -0.192 0.000 0.939 45 E CB 0.290 29.905 29.700 -0.141 0.000 0.921 45 E HN 0.598 nan 8.360 nan 0.000 0.477 46 G N 2.399 111.126 108.800 -0.121 0.000 2.184 46 G HA2 -0.330 3.630 3.960 -0.001 0.000 0.264 46 G HA3 -0.330 3.630 3.960 -0.001 0.000 0.264 46 G C 0.478 175.333 174.900 -0.075 0.000 0.975 46 G CA 0.256 45.305 45.100 -0.085 0.000 0.642 46 G HN 0.799 nan 8.290 nan 0.000 0.536 47 A N 0.527 123.284 122.820 -0.106 0.000 2.407 47 A HA 0.693 5.012 4.320 -0.001 0.000 0.248 47 A C 1.069 178.640 177.584 -0.022 0.000 1.082 47 A CA 1.092 53.085 52.037 -0.073 0.000 0.785 47 A CB 0.220 19.138 19.000 -0.137 0.000 1.020 47 A HN 1.707 nan 8.150 nan 0.000 0.489 48 T N 0.139 114.718 114.554 0.041 0.000 2.816 48 T HA 0.396 4.745 4.350 -0.001 0.000 0.282 48 T C -1.942 172.800 174.700 0.071 0.000 0.993 48 T CA -1.300 60.834 62.100 0.057 0.000 0.994 48 T CB 0.540 69.451 68.868 0.073 0.000 1.025 48 T HN 0.322 nan 8.240 nan 0.000 0.529 49 P HA -0.182 nan 4.420 nan 0.000 0.216 49 P C 1.773 179.175 177.300 0.171 0.000 1.154 49 P CA 1.251 64.481 63.100 0.218 0.000 0.865 49 P CB 0.017 31.761 31.700 0.074 0.000 0.789 50 Q N -0.289 119.550 119.800 0.065 0.000 2.061 50 Q HA -0.222 4.118 4.340 -0.001 0.000 0.204 50 Q C 1.570 177.608 176.000 0.062 0.000 0.984 50 Q CA 1.866 57.687 55.803 0.031 0.000 0.846 50 Q CB -0.479 28.207 28.738 -0.086 0.000 0.902 50 Q HN 0.198 nan 8.270 nan 0.000 0.421 51 D N 0.403 120.849 120.400 0.077 0.000 2.117 51 D HA -0.155 4.485 4.640 -0.001 0.000 0.197 51 D C 2.073 178.378 176.300 0.009 0.000 0.987 51 D CA 0.985 55.024 54.000 0.065 0.000 0.829 51 D CB -0.203 40.631 40.800 0.056 0.000 0.961 51 D HN 0.331 nan 8.370 nan 0.000 0.460 52 L N 0.704 121.929 121.223 0.002 0.000 2.042 52 L HA -0.196 4.143 4.340 -0.001 0.000 0.210 52 L C 2.025 178.891 176.870 -0.006 0.000 1.076 52 L CA 1.204 56.004 54.840 -0.067 0.000 0.749 52 L CB -0.553 41.383 42.059 -0.205 0.000 0.893 52 L HN 0.019 nan 8.230 nan 0.000 0.432 53 N N -1.118 117.649 118.700 0.111 0.000 2.166 53 N HA -0.165 4.574 4.740 -0.001 0.000 0.186 53 N C 1.663 177.233 175.510 0.100 0.000 1.019 53 N CA 1.613 54.742 53.050 0.133 0.000 0.856 53 N CB -0.074 38.512 38.487 0.165 0.000 0.993 53 N HN 0.260 nan 8.380 nan 0.000 0.426 54 T N 1.052 115.655 114.554 0.082 0.000 2.708 54 T HA -0.105 4.244 4.350 -0.001 0.000 0.266 54 T C 1.919 176.690 174.700 0.118 0.000 1.037 54 T CA 1.087 63.242 62.100 0.092 0.000 1.146 54 T CB -0.154 68.762 68.868 0.080 0.000 0.865 54 T HN 0.220 nan 8.240 nan 0.000 0.435 55 M N 0.560 120.194 119.600 0.056 0.000 2.080 55 M HA -0.043 4.437 4.480 -0.001 0.000 0.260 55 M C 2.247 178.724 176.300 0.295 0.000 1.068 55 M CA 1.673 57.002 55.300 0.049 0.000 1.109 55 M CB -0.708 31.667 32.600 -0.375 0.000 1.342 55 M HN 0.180 nan 8.290 nan 0.000 0.405 56 L N -0.083 121.246 121.223 0.177 0.000 2.093 56 L HA -0.173 4.167 4.340 -0.001 0.000 0.208 56 L C 1.795 178.798 176.870 0.223 0.000 1.085 56 L CA 0.776 55.744 54.840 0.212 0.000 0.755 56 L CB -0.717 41.402 42.059 0.100 0.000 0.904 56 L HN 0.379 nan 8.230 nan 0.000 0.435 57 N N -0.518 118.291 118.700 0.180 0.000 2.461 57 N HA -0.058 4.681 4.740 -0.001 0.000 0.188 57 N C 1.555 177.160 175.510 0.158 0.000 1.134 57 N CA 1.241 54.382 53.050 0.152 0.000 0.878 57 N CB 0.117 38.674 38.487 0.117 0.000 0.972 57 N HN 0.442 nan 8.380 nan 0.000 0.456 58 T N -3.016 111.665 114.554 0.212 0.000 3.081 58 T HA 0.140 4.490 4.350 -0.001 0.000 0.250 58 T C 0.839 175.622 174.700 0.139 0.000 1.100 58 T CA -0.155 62.052 62.100 0.179 0.000 1.038 58 T CB -0.002 68.998 68.868 0.220 0.000 0.962 58 T HN -0.249 nan 8.240 nan 0.000 0.516 59 V N 2.459 122.484 119.914 0.185 0.000 2.446 59 V HA 0.534 4.654 4.120 -0.001 0.000 0.276 59 V C 1.101 177.272 176.094 0.128 0.000 1.030 59 V CA -0.286 62.097 62.300 0.138 0.000 1.033 59 V CB 0.232 32.216 31.823 0.267 0.000 0.993 59 V HN 0.595 nan 8.190 nan 0.000 0.477 60 G N 3.014 111.862 108.800 0.079 0.000 2.417 60 G HA2 0.671 4.630 3.960 -0.001 0.000 0.334 60 G HA3 0.671 4.630 3.960 -0.001 0.000 0.334 60 G C 0.294 175.235 174.900 0.068 0.000 1.150 60 G CA 0.247 45.384 45.100 0.063 0.000 0.923 60 G HN 1.362 nan 8.290 nan 0.000 0.485 61 G N 0.841 109.644 108.800 0.006 0.000 2.525 61 G HA2 -0.166 3.794 3.960 -0.001 0.000 0.248 61 G HA3 -0.166 3.794 3.960 -0.001 0.000 0.248 61 G C 0.411 175.307 174.900 -0.007 0.000 1.238 61 G CA 0.143 45.170 45.100 -0.121 0.000 0.926 61 G HN 1.785 nan 8.290 nan 0.000 0.574 62 H N -0.070 119.093 119.070 0.154 0.000 2.404 62 H HA -0.191 4.364 4.556 -0.001 0.000 0.323 62 H C 1.912 177.358 175.328 0.197 0.000 1.029 62 H CA 1.479 57.684 56.048 0.263 0.000 1.111 62 H CB -1.216 28.812 29.762 0.443 0.000 1.524 62 H HN 0.685 nan 8.280 nan 0.000 0.394 63 Q N 0.045 119.942 119.800 0.161 0.000 2.084 63 Q HA -0.087 4.252 4.340 -0.001 0.000 0.202 63 Q C 2.556 178.621 176.000 0.109 0.000 0.978 63 Q CA 1.671 57.544 55.803 0.117 0.000 0.844 63 Q CB 0.072 28.849 28.738 0.065 0.000 0.898 63 Q HN 0.650 nan 8.270 nan 0.000 0.426 64 A N 0.749 123.635 122.820 0.109 0.000 1.902 64 A HA -0.154 4.165 4.320 -0.001 0.000 0.217 64 A C 2.242 179.877 177.584 0.085 0.000 1.181 64 A CA 1.665 53.752 52.037 0.082 0.000 0.623 64 A CB -0.832 18.206 19.000 0.064 0.000 0.818 64 A HN 0.434 nan 8.150 nan 0.000 0.443 65 A N -1.096 121.816 122.820 0.152 0.000 1.902 65 A HA -0.093 4.226 4.320 -0.001 0.000 0.217 65 A C 2.135 179.685 177.584 -0.057 0.000 1.181 65 A CA 1.960 54.037 52.037 0.066 0.000 0.623 65 A CB -0.452 18.636 19.000 0.147 0.000 0.818 65 A HN 0.411 nan 8.150 nan 0.000 0.443 66 M N -0.943 118.673 119.600 0.025 0.000 2.175 66 M HA -0.127 4.353 4.480 -0.001 0.000 0.264 66 M C 2.201 178.506 176.300 0.008 0.000 1.063 66 M CA 1.746 57.053 55.300 0.011 0.000 1.119 66 M CB -1.281 31.378 32.600 0.098 0.000 1.377 66 M HN 0.565 nan 8.290 nan 0.000 0.415 67 Q N 0.326 120.140 119.800 0.025 0.000 2.084 67 Q HA -0.133 4.207 4.340 -0.001 0.000 0.202 67 Q C 2.079 178.079 176.000 -0.000 0.000 0.978 67 Q CA 1.907 57.721 55.803 0.018 0.000 0.844 67 Q CB -0.428 28.324 28.738 0.024 0.000 0.898 67 Q HN 0.531 nan 8.270 nan 0.000 0.426 68 M N -1.029 118.563 119.600 -0.013 0.000 2.099 68 M HA -0.137 4.343 4.480 -0.001 0.000 0.262 68 M C 1.703 177.977 176.300 -0.044 0.000 1.067 68 M CA 1.280 56.564 55.300 -0.027 0.000 1.124 68 M CB -0.220 32.363 32.600 -0.028 0.000 1.353 68 M HN 0.397 nan 8.290 nan 0.000 0.410 69 L N 1.064 122.239 121.223 -0.080 0.000 2.013 69 L HA -0.256 4.084 4.340 -0.001 0.000 0.212 69 L C 2.350 179.207 176.870 -0.021 0.000 1.073 69 L CA 2.081 56.867 54.840 -0.088 0.000 0.753 69 L CB -1.056 40.903 42.059 -0.167 0.000 0.890 69 L HN 0.377 nan 8.230 nan 0.000 0.432 70 K N -0.425 119.975 120.400 -0.000 0.000 2.032 70 K HA -0.251 4.068 4.320 -0.001 0.000 0.209 70 K C 1.992 178.603 176.600 0.019 0.000 1.048 70 K CA 2.095 58.401 56.287 0.032 0.000 0.927 70 K CB -0.174 32.347 32.500 0.034 0.000 0.712 70 K HN 0.504 nan 8.250 nan 0.000 0.441 71 E N -0.411 119.789 120.200 0.000 0.000 2.058 71 E HA -0.159 4.191 4.350 -0.001 0.000 0.194 71 E C 1.971 178.556 176.600 -0.026 0.000 0.997 71 E CA 2.013 58.405 56.400 -0.013 0.000 0.801 71 E CB -0.073 29.618 29.700 -0.015 0.000 0.746 71 E HN 0.348 nan 8.360 nan 0.000 0.450 72 T N 0.937 115.477 114.554 -0.023 0.000 2.746 72 T HA -0.142 4.207 4.350 -0.001 0.000 0.267 72 T C 1.903 176.578 174.700 -0.041 0.000 1.039 72 T CA 0.970 63.050 62.100 -0.033 0.000 1.142 72 T CB -0.186 68.671 68.868 -0.019 0.000 0.866 72 T HN 0.111 nan 8.240 nan 0.000 0.444 73 I N 1.487 122.071 120.570 0.024 0.000 2.226 73 I HA -0.193 3.976 4.170 -0.001 0.000 0.245 73 I C 2.335 178.415 176.117 -0.062 0.000 1.100 73 I CA 0.971 62.325 61.300 0.091 0.000 1.374 73 I CB -0.323 37.829 38.000 0.254 0.000 1.057 73 I HN 0.177 nan 8.210 nan 0.000 0.413 74 N N 0.593 119.264 118.700 -0.047 0.000 2.142 74 N HA -0.228 4.512 4.740 -0.001 0.000 0.186 74 N C 1.718 177.144 175.510 -0.140 0.000 1.023 74 N CA 1.223 54.227 53.050 -0.078 0.000 0.852 74 N CB -0.389 38.077 38.487 -0.036 0.000 0.998 74 N HN 0.463 nan 8.380 nan 0.000 0.424 75 E N 1.013 121.130 120.200 -0.138 0.000 2.085 75 E HA -0.188 4.162 4.350 -0.001 0.000 0.194 75 E C 1.189 177.627 176.600 -0.270 0.000 0.994 75 E CA 1.023 57.328 56.400 -0.157 0.000 0.801 75 E CB 0.156 29.789 29.700 -0.112 0.000 0.743 75 E HN 0.176 nan 8.360 nan 0.000 0.453 76 E N 0.376 120.311 120.200 -0.442 0.000 2.077 76 E HA -0.168 4.181 4.350 -0.001 0.000 0.193 76 E C 1.984 177.946 176.600 -1.062 0.000 0.989 76 E CA 1.070 56.956 56.400 -0.857 0.000 0.800 76 E CB -0.400 28.423 29.700 -1.462 0.000 0.746 76 E HN 0.418 nan 8.360 nan 0.000 0.452 77 A N 1.500 123.770 122.820 -0.917 0.000 1.877 77 A HA -0.094 4.225 4.320 -0.001 0.000 0.216 77 A C 2.425 179.904 177.584 -0.174 0.000 1.186 77 A CA 2.202 53.919 52.037 -0.533 0.000 0.620 77 A CB -0.618 18.248 19.000 -0.223 0.000 0.822 77 A HN 0.271 nan 8.150 nan 0.000 0.443 78 A N -0.642 122.084 122.820 -0.156 0.000 1.930 78 A HA -0.113 4.207 4.320 -0.001 0.000 0.217 78 A C 1.941 179.503 177.584 -0.038 0.000 1.175 78 A CA 1.577 53.575 52.037 -0.065 0.000 0.627 78 A CB -0.382 18.580 19.000 -0.065 0.000 0.815 78 A HN 0.463 nan 8.150 nan 0.000 0.443 79 E N -0.881 119.271 120.200 -0.079 0.000 2.106 79 E HA -0.181 4.169 4.350 -0.001 0.000 0.192 79 E C 1.812 178.442 176.600 0.049 0.000 0.984 79 E CA 0.678 57.054 56.400 -0.039 0.000 0.806 79 E CB -0.429 29.226 29.700 -0.074 0.000 0.750 79 E HN 0.878 nan 8.360 nan 0.000 0.458 80 W N 2.431 123.681 121.300 -0.082 0.000 2.318 80 W HA -0.245 4.415 4.660 -0.000 0.000 0.313 80 W C 1.068 177.683 176.519 0.160 0.000 1.221 80 W CA 1.861 59.264 57.345 0.098 0.000 1.266 80 W CB -0.129 29.388 29.460 0.096 0.000 1.150 80 W HN 0.039 nan 8.180 nan 0.000 0.496 81 D N -0.339 120.189 120.400 0.213 0.000 2.097 81 D HA -0.196 4.444 4.640 -0.001 0.000 0.195 81 D C 2.222 178.528 176.300 0.010 0.000 0.989 81 D CA 1.663 55.733 54.000 0.118 0.000 0.827 81 D CB -0.620 40.240 40.800 0.101 0.000 0.966 81 D HN 0.163 nan 8.370 nan 0.000 0.456 82 R N 0.066 120.558 120.500 -0.012 0.000 2.105 82 R HA -0.032 4.307 4.340 -0.001 0.000 0.239 82 R C 2.060 178.291 176.300 -0.115 0.000 1.135 82 R CA 0.829 56.897 56.100 -0.053 0.000 0.967 82 R CB -0.129 30.142 30.300 -0.048 0.000 0.861 82 R HN 0.208 nan 8.270 nan 0.000 0.442 83 L N -0.787 120.339 121.223 -0.160 0.000 2.558 83 L HA 0.036 4.376 4.340 -0.001 0.000 0.225 83 L C 0.023 176.514 176.870 -0.631 0.000 1.128 83 L CA 0.333 54.966 54.840 -0.344 0.000 0.868 83 L CB 0.141 41.982 42.059 -0.365 0.000 1.006 83 L HN 0.212 nan 8.230 nan 0.000 0.454 84 H N -1.202 117.632 119.070 -0.393 0.000 2.380 84 H HA 0.284 4.840 4.556 -0.001 0.000 0.231 84 H C -2.419 172.777 175.328 -0.220 0.000 1.415 84 H CA -1.902 53.916 56.048 -0.383 0.000 1.433 84 H CB 0.155 29.539 29.762 -0.630 0.000 1.544 84 H HN -0.073 nan 8.280 nan 0.000 0.503 85 P HA 0.065 nan 4.420 nan 0.000 0.271 85 P C -0.321 176.913 177.300 -0.109 0.000 1.216 85 P CA -0.327 62.719 63.100 -0.090 0.000 0.776 85 P CB 1.191 32.827 31.700 -0.106 0.000 0.881 86 V N 0.083 119.938 119.914 -0.098 0.000 3.141 86 V HA 0.539 4.659 4.120 -0.001 0.000 0.312 86 V C -0.287 175.728 176.094 -0.132 0.000 1.157 86 V CA -0.901 61.318 62.300 -0.135 0.000 1.041 86 V CB 1.601 33.408 31.823 -0.028 0.000 1.071 86 V HN 0.434 nan 8.190 nan 0.000 0.441 87 H N 1.027 120.110 119.070 0.021 0.000 2.671 87 H HA 0.493 5.048 4.556 -0.001 0.000 0.372 87 H C 1.474 176.816 175.328 0.024 0.000 1.227 87 H CA 0.396 56.456 56.048 0.019 0.000 1.426 87 H CB 1.623 31.397 29.762 0.020 0.000 1.480 87 H HN 0.992 nan 8.280 nan 0.000 0.611 88 A N 1.901 124.816 122.820 0.159 0.000 1.978 88 A HA -0.010 4.310 4.320 -0.001 0.000 0.220 88 A C 1.361 178.994 177.584 0.082 0.000 1.170 88 A CA 1.788 53.879 52.037 0.090 0.000 0.636 88 A CB -0.394 18.643 19.000 0.062 0.000 0.810 88 A HN 0.747 nan 8.150 nan 0.000 0.448 89 G N -2.018 106.838 108.800 0.093 0.000 2.866 89 G HA2 0.545 4.504 3.960 -0.001 0.000 0.289 89 G HA3 0.545 4.504 3.960 -0.001 0.000 0.289 89 G C -3.159 171.802 174.900 0.101 0.000 1.396 89 G CA -0.931 44.218 45.100 0.082 0.000 0.848 89 G HN 0.041 nan 8.290 nan 0.000 0.515 90 P HA 0.262 nan 4.420 nan 0.000 0.275 90 P C 0.649 177.986 177.300 0.062 0.000 1.227 90 P CA -0.420 62.732 63.100 0.087 0.000 0.781 90 P CB 1.462 33.207 31.700 0.075 0.000 0.906 91 I N 0.171 120.778 120.570 0.061 0.000 2.233 91 I HA -0.025 4.145 4.170 -0.001 0.000 0.243 91 I C 1.199 177.328 176.117 0.021 0.000 1.093 91 I CA 1.249 62.562 61.300 0.020 0.000 1.380 91 I CB -1.204 36.797 38.000 0.002 0.000 1.067 91 I HN 0.363 nan 8.210 nan 0.000 0.413 92 E N 2.279 122.499 120.200 0.034 0.000 2.313 92 E HA 0.225 4.574 4.350 -0.001 0.000 0.276 92 E C -2.132 174.485 176.600 0.029 0.000 1.031 92 E CA -1.974 54.444 56.400 0.029 0.000 0.857 92 E CB 0.432 30.153 29.700 0.035 0.000 1.040 92 E HN 0.085 nan 8.360 nan 0.000 0.408 93 P HA 0.061 nan 4.420 nan 0.000 0.267 93 P C 0.658 177.970 177.300 0.020 0.000 1.205 93 P CA 0.403 63.515 63.100 0.019 0.000 0.765 93 P CB 0.529 32.237 31.700 0.013 0.000 0.828 94 G N 1.413 110.224 108.800 0.019 0.000 2.168 94 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.263 94 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.263 94 G C 0.276 175.189 174.900 0.022 0.000 0.977 94 G CA -0.104 45.005 45.100 0.015 0.000 0.659 94 G HN 0.687 nan 8.290 nan 0.000 0.533 95 Q N -0.225 119.596 119.800 0.036 0.000 2.352 95 Q HA 0.431 4.770 4.340 -0.001 0.000 0.260 95 Q C 0.904 176.936 176.000 0.054 0.000 0.976 95 Q CA -0.531 55.302 55.803 0.050 0.000 0.881 95 Q CB 0.359 29.134 28.738 0.061 0.000 1.235 95 Q HN 0.479 nan 8.270 nan 0.000 0.419 96 M N 5.716 125.351 119.600 0.058 0.000 2.513 96 M HA -0.005 4.474 4.480 -0.001 0.000 0.341 96 M C 0.243 176.622 176.300 0.132 0.000 1.689 96 M CA 0.232 55.567 55.300 0.058 0.000 1.202 96 M CB 0.125 32.742 32.600 0.028 0.000 1.996 96 M HN 0.486 nan 8.290 nan 0.000 0.458 97 R N 4.540 125.143 120.500 0.172 0.000 2.679 97 R HA 0.109 4.449 4.340 -0.001 0.000 0.268 97 R C -0.769 175.727 176.300 0.326 0.000 1.044 97 R CA -0.365 55.864 56.100 0.215 0.000 1.105 97 R CB 0.346 30.764 30.300 0.197 0.000 0.989 97 R HN 0.532 nan 8.270 nan 0.000 0.447 98 E N 3.523 123.815 120.200 0.152 0.000 2.392 98 E HA 0.125 4.475 4.350 -0.001 0.000 0.264 98 E C -1.897 174.618 176.600 -0.142 0.000 1.024 98 E CA -1.666 54.733 56.400 -0.002 0.000 0.903 98 E CB 0.526 30.221 29.700 -0.008 0.000 0.963 98 E HN 0.543 nan 8.360 nan 0.000 0.432 99 P HA 0.094 nan 4.420 nan 0.000 0.271 99 P C -0.099 177.031 177.300 -0.282 0.000 1.218 99 P CA -0.116 62.455 63.100 -0.881 0.000 0.780 99 P CB 0.887 31.598 31.700 -1.649 0.000 0.901 100 R N 1.232 121.643 120.500 -0.147 0.000 2.606 100 R HA 0.346 4.685 4.340 -0.001 0.000 0.249 100 R C 1.962 178.234 176.300 -0.047 0.000 1.127 100 R CA -0.428 55.683 56.100 0.019 0.000 1.133 100 R CB -0.490 29.841 30.300 0.051 0.000 1.243 100 R HN 0.577 nan 8.270 nan 0.000 0.558 101 G N 0.204 109.060 108.800 0.092 0.000 2.440 101 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.218 101 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.218 101 G C 1.384 176.293 174.900 0.015 0.000 1.154 101 G CA 1.288 46.439 45.100 0.085 0.000 0.767 101 G HN 0.619 nan 8.290 nan 0.000 0.552 102 S N 0.839 116.533 115.700 -0.011 0.000 2.399 102 S HA -0.124 4.346 4.470 -0.001 0.000 0.231 102 S C 1.766 176.328 174.600 -0.064 0.000 1.022 102 S CA 1.696 59.876 58.200 -0.033 0.000 0.983 102 S CB -0.271 62.925 63.200 -0.008 0.000 0.803 102 S HN 0.361 nan 8.310 nan 0.000 0.480 103 D N 1.955 122.314 120.400 -0.069 0.000 2.097 103 D HA 0.007 4.647 4.640 -0.001 0.000 0.195 103 D C 2.006 178.209 176.300 -0.162 0.000 0.989 103 D CA 1.277 55.249 54.000 -0.046 0.000 0.827 103 D CB -0.386 40.386 40.800 -0.046 0.000 0.966 103 D HN 0.452 nan 8.370 nan 0.000 0.456 104 I N 1.363 121.723 120.570 -0.350 0.000 2.226 104 I HA -0.231 3.939 4.170 -0.001 0.000 0.245 104 I C 2.310 178.012 176.117 -0.691 0.000 1.100 104 I CA 1.030 61.998 61.300 -0.554 0.000 1.374 104 I CB -0.194 37.282 38.000 -0.874 0.000 1.057 104 I HN -0.089 nan 8.210 nan 0.000 0.413 105 A N 0.167 122.601 122.820 -0.644 0.000 2.235 105 A HA 0.210 4.530 4.320 -0.001 0.000 0.208 105 A C 1.909 179.179 177.584 -0.524 0.000 1.172 105 A CA 0.913 52.327 52.037 -1.038 0.000 0.786 105 A CB -0.695 18.038 19.000 -0.444 0.000 0.804 105 A HN 0.615 nan 8.150 nan 0.000 0.479 106 G N -1.354 107.288 108.800 -0.264 0.000 2.159 106 G HA2 -0.343 3.617 3.960 -0.001 0.000 0.256 106 G HA3 -0.343 3.617 3.960 -0.001 0.000 0.256 106 G C 1.154 176.034 174.900 -0.033 0.000 0.977 106 G CA 1.434 46.486 45.100 -0.080 0.000 0.652 106 G HN 1.335 nan 8.290 nan 0.000 0.531 107 T N -2.230 112.297 114.554 -0.045 0.000 3.014 107 T HA 0.113 4.463 4.350 -0.001 0.000 0.263 107 T C 2.188 176.890 174.700 0.003 0.000 1.078 107 T CA 2.348 64.443 62.100 -0.009 0.000 1.135 107 T CB -0.251 68.614 68.868 -0.006 0.000 0.895 107 T HN 1.025 nan 8.240 nan 0.000 0.480 108 T N -0.262 114.296 114.554 0.007 0.000 3.040 108 T HA 0.346 4.695 4.350 -0.001 0.000 0.266 108 T C 0.709 175.438 174.700 0.048 0.000 1.005 108 T CA -0.001 62.115 62.100 0.027 0.000 0.906 108 T CB 0.012 68.900 68.868 0.033 0.000 1.082 108 T HN 0.505 nan 8.240 nan 0.000 0.531 109 S N 2.080 117.816 115.700 0.060 0.000 2.565 109 S HA 0.600 5.069 4.470 -0.001 0.000 0.290 109 S C 0.232 174.836 174.600 0.007 0.000 1.150 109 S CA -0.613 57.641 58.200 0.090 0.000 1.058 109 S CB 1.232 64.573 63.200 0.234 0.000 1.032 109 S HN 0.486 nan 8.310 nan 0.000 0.510 110 T N 0.382 114.907 114.554 -0.048 0.000 2.899 110 T HA 0.258 4.608 4.350 -0.001 0.000 0.295 110 T C 1.138 175.770 174.700 -0.114 0.000 1.033 110 T CA -0.727 61.323 62.100 -0.084 0.000 1.084 110 T CB 0.487 69.295 68.868 -0.100 0.000 0.979 110 T HN 0.527 nan 8.240 nan 0.000 0.532 111 L N 1.138 122.287 121.223 -0.123 0.000 2.021 111 L HA -0.130 4.209 4.340 -0.001 0.000 0.215 111 L C 2.789 179.570 176.870 -0.149 0.000 1.074 111 L CA 2.164 56.908 54.840 -0.160 0.000 0.760 111 L CB -1.194 40.734 42.059 -0.219 0.000 0.889 111 L HN 0.943 nan 8.230 nan 0.000 0.433 112 Q N -0.170 119.543 119.800 -0.145 0.000 2.124 112 Q HA -0.223 4.116 4.340 -0.001 0.000 0.202 112 Q C 2.091 177.933 176.000 -0.264 0.000 0.977 112 Q CA 2.106 57.815 55.803 -0.157 0.000 0.850 112 Q CB -0.185 28.474 28.738 -0.131 0.000 0.901 112 Q HN 0.667 nan 8.270 nan 0.000 0.429 113 E N -0.425 119.556 120.200 -0.365 0.000 2.072 113 E HA -0.207 4.143 4.350 -0.001 0.000 0.191 113 E C 2.131 178.211 176.600 -0.866 0.000 0.985 113 E CA 1.102 57.054 56.400 -0.746 0.000 0.801 113 E CB -0.045 29.166 29.700 -0.814 0.000 0.750 113 E HN 0.509 nan 8.360 nan 0.000 0.452 114 Q N 0.288 119.877 119.800 -0.353 0.000 2.077 114 Q HA -0.195 4.145 4.340 -0.001 0.000 0.206 114 Q C 2.218 178.208 176.000 -0.016 0.000 0.989 114 Q CA 1.190 56.983 55.803 -0.016 0.000 0.853 114 Q CB -0.081 28.674 28.738 0.029 0.000 0.907 114 Q HN 0.294 nan 8.270 nan 0.000 0.418 115 I N 0.189 120.712 120.570 -0.079 0.000 2.315 115 I HA -0.127 4.042 4.170 -0.001 0.000 0.248 115 I C 2.288 178.376 176.117 -0.049 0.000 1.117 115 I CA 1.453 62.734 61.300 -0.031 0.000 1.404 115 I CB -1.664 36.319 38.000 -0.028 0.000 1.071 115 I HN 0.262 nan 8.210 nan 0.000 0.419 116 G N 0.364 109.060 108.800 -0.173 0.000 2.404 116 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.215 116 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.215 116 G C 1.440 176.296 174.900 -0.073 0.000 1.174 116 G CA 0.163 45.155 45.100 -0.180 0.000 0.780 116 G HN 0.237 nan 8.290 nan 0.000 0.537 117 W N 0.801 122.097 121.300 -0.007 0.000 2.333 117 W HA 0.011 4.670 4.660 -0.001 0.000 0.316 117 W C 2.779 179.312 176.519 0.023 0.000 1.215 117 W CA 0.855 58.188 57.345 -0.020 0.000 1.278 117 W CB -1.118 28.301 29.460 -0.068 0.000 1.154 117 W HN 0.221 nan 8.180 nan 0.000 0.486 118 M N -0.150 119.581 119.600 0.219 0.000 2.279 118 M HA -0.136 4.344 4.480 -0.001 0.000 0.264 118 M C 1.645 178.009 176.300 0.107 0.000 1.062 118 M CA 2.306 57.683 55.300 0.129 0.000 1.099 118 M CB -0.699 31.948 32.600 0.079 0.000 1.394 118 M HN -0.035 nan 8.290 nan 0.000 0.426 119 T N -4.119 110.498 114.554 0.105 0.000 3.092 119 T HA 0.100 4.450 4.350 -0.001 0.000 0.258 119 T C 0.470 175.232 174.700 0.104 0.000 1.031 119 T CA -0.448 61.698 62.100 0.077 0.000 0.925 119 T CB -0.359 68.532 68.868 0.039 0.000 1.036 119 T HN 0.329 nan 8.240 nan 0.000 0.544 120 H N 2.238 121.343 119.070 0.059 0.000 2.836 120 H HA 0.206 4.762 4.556 -0.001 0.000 0.368 120 H C -0.456 174.905 175.328 0.054 0.000 1.164 120 H CA 0.457 56.544 56.048 0.066 0.000 1.425 120 H CB 0.623 30.457 29.762 0.120 0.000 1.414 120 H HN 0.244 nan 8.280 nan 0.000 0.614 121 N N 4.062 122.454 118.700 -0.513 0.000 2.511 121 N HA 0.255 4.994 4.740 -0.001 0.000 0.249 121 N C -2.645 172.710 175.510 -0.258 0.000 0.971 121 N CA -1.494 51.391 53.050 -0.275 0.000 0.938 121 N CB 1.018 39.384 38.487 -0.202 0.000 1.131 121 N HN 0.362 nan 8.380 nan 0.000 0.505 122 P HA 0.462 nan 4.420 nan 0.000 0.278 122 P C -2.822 174.595 177.300 0.196 0.000 1.258 122 P CA -1.575 61.574 63.100 0.082 0.000 0.811 122 P CB -0.035 31.721 31.700 0.093 0.000 1.063 123 P HA 0.185 nan 4.420 nan 0.000 0.268 123 P C -0.409 176.989 177.300 0.163 0.000 1.205 123 P CA 0.348 63.545 63.100 0.163 0.000 0.771 123 P CB 0.179 31.934 31.700 0.091 0.000 0.858 124 I N 5.342 126.015 120.570 0.172 0.000 2.310 124 I HA 0.201 4.371 4.170 -0.001 0.000 0.287 124 I C -1.845 174.291 176.117 0.031 0.000 1.073 124 I CA -2.073 59.272 61.300 0.074 0.000 1.216 124 I CB 1.068 39.070 38.000 0.004 0.000 1.415 124 I HN 0.129 nan 8.210 nan 0.000 0.480 125 P HA 0.023 nan 4.420 nan 0.000 0.237 125 P C 1.157 178.377 177.300 -0.133 0.000 1.788 125 P CA -0.111 62.968 63.100 -0.036 0.000 1.061 125 P CB 0.302 31.985 31.700 -0.027 0.000 1.967 126 V N 0.712 120.548 119.914 -0.130 0.000 2.626 126 V HA -0.063 4.056 4.120 -0.001 0.000 0.252 126 V C 2.255 178.222 176.094 -0.212 0.000 1.067 126 V CA 2.051 64.191 62.300 -0.266 0.000 1.081 126 V CB -1.916 29.783 31.823 -0.207 0.000 0.686 126 V HN 0.295 nan 8.190 nan 0.000 0.468 127 G N -0.087 108.655 108.800 -0.096 0.000 2.402 127 G HA2 -0.159 3.800 3.960 -0.001 0.000 0.216 127 G HA3 -0.159 3.800 3.960 -0.001 0.000 0.216 127 G C 1.507 176.330 174.900 -0.128 0.000 1.162 127 G CA 0.772 45.827 45.100 -0.074 0.000 0.777 127 G HN 0.515 nan 8.290 nan 0.000 0.539 128 E N 0.538 120.656 120.200 -0.137 0.000 2.077 128 E HA -0.071 4.279 4.350 -0.001 0.000 0.193 128 E C 2.608 179.079 176.600 -0.216 0.000 0.989 128 E CA 0.569 56.884 56.400 -0.140 0.000 0.800 128 E CB -0.196 29.448 29.700 -0.094 0.000 0.746 128 E HN 0.537 nan 8.360 nan 0.000 0.452 129 I N 0.355 120.716 120.570 -0.348 0.000 2.202 129 I HA -0.280 3.889 4.170 -0.001 0.000 0.242 129 I C 2.509 178.068 176.117 -0.931 0.000 1.091 129 I CA 0.969 61.901 61.300 -0.613 0.000 1.368 129 I CB -0.417 37.045 38.000 -0.898 0.000 1.058 129 I HN 0.040 nan 8.210 nan 0.000 0.410 130 Y N 2.322 122.052 120.300 -0.950 0.000 2.114 130 Y HA -0.290 4.259 4.550 -0.001 0.000 0.282 130 Y C 2.476 178.172 175.900 -0.341 0.000 1.165 130 Y CA 1.526 59.173 58.100 -0.756 0.000 1.148 130 Y CB -0.587 37.620 38.460 -0.421 0.000 0.972 130 Y HN 0.070 nan 8.280 nan 0.000 0.504 131 K N -0.316 119.991 120.400 -0.154 0.000 2.074 131 K HA -0.253 4.067 4.320 -0.001 0.000 0.209 131 K C 2.385 179.003 176.600 0.030 0.000 1.048 131 K CA 1.764 58.030 56.287 -0.035 0.000 0.926 131 K CB -0.247 32.219 32.500 -0.056 0.000 0.713 131 K HN 0.215 nan 8.250 nan 0.000 0.444 132 R N 0.048 120.521 120.500 -0.045 0.000 2.073 132 R HA -0.163 4.177 4.340 -0.001 0.000 0.234 132 R C 1.865 178.295 176.300 0.216 0.000 1.134 132 R CA 1.726 57.865 56.100 0.064 0.000 0.952 132 R CB -0.111 30.223 30.300 0.057 0.000 0.850 132 R HN 0.266 nan 8.270 nan 0.000 0.433 133 W N 0.743 122.089 121.300 0.076 0.000 2.338 133 W HA -0.116 4.543 4.660 -0.000 0.000 0.304 133 W C 2.000 178.526 176.519 0.013 0.000 1.212 133 W CA 0.429 57.818 57.345 0.074 0.000 1.264 133 W CB -0.994 28.546 29.460 0.132 0.000 1.142 133 W HN 0.147 nan 8.180 nan 0.000 0.512 134 I N -0.058 120.610 120.570 0.165 0.000 2.163 134 I HA -0.317 3.853 4.170 -0.001 0.000 0.243 134 I C 2.306 178.353 176.117 -0.116 0.000 1.085 134 I CA 1.477 62.731 61.300 -0.077 0.000 1.347 134 I CB -0.681 37.133 38.000 -0.308 0.000 1.044 134 I HN -0.176 nan 8.210 nan 0.000 0.408 135 I N 0.199 120.759 120.570 -0.017 0.000 2.286 135 I HA -0.296 3.874 4.170 -0.001 0.000 0.248 135 I C 2.484 178.614 176.117 0.023 0.000 1.115 135 I CA 1.241 62.543 61.300 0.004 0.000 1.392 135 I CB -0.152 37.907 38.000 0.099 0.000 1.065 135 I HN 0.228 nan 8.210 nan 0.000 0.418 136 L N 0.322 121.587 121.223 0.071 0.000 2.046 136 L HA -0.165 4.174 4.340 -0.001 0.000 0.208 136 L C 2.480 179.363 176.870 0.021 0.000 1.077 136 L CA 1.846 56.726 54.840 0.067 0.000 0.747 136 L CB -0.697 41.432 42.059 0.116 0.000 0.896 136 L HN 0.293 nan 8.230 nan 0.000 0.432 137 G N -0.450 108.351 108.800 0.001 0.000 2.421 137 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.216 137 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.216 137 G C 1.538 176.376 174.900 -0.104 0.000 1.171 137 G CA 0.817 45.886 45.100 -0.052 0.000 0.775 137 G HN 0.336 nan 8.290 nan 0.000 0.543 138 L N 0.557 121.696 121.223 -0.141 0.000 2.081 138 L HA -0.135 4.205 4.340 -0.001 0.000 0.212 138 L C 2.686 179.528 176.870 -0.048 0.000 1.080 138 L CA 0.996 55.749 54.840 -0.146 0.000 0.754 138 L CB -0.443 41.537 42.059 -0.132 0.000 0.893 138 L HN 0.183 nan 8.230 nan 0.000 0.433 139 N N 0.101 118.792 118.700 -0.014 0.000 2.309 139 N HA -0.191 4.549 4.740 -0.001 0.000 0.182 139 N C 1.803 177.324 175.510 0.018 0.000 1.018 139 N CA 1.094 54.155 53.050 0.018 0.000 0.876 139 N CB -0.004 38.500 38.487 0.030 0.000 0.972 139 N HN 0.379 nan 8.380 nan 0.000 0.434 140 K N 0.987 121.388 120.400 0.001 0.000 2.031 140 K HA 0.048 4.367 4.320 -0.001 0.000 0.205 140 K C 1.986 178.595 176.600 0.015 0.000 1.049 140 K CA 0.728 57.018 56.287 0.004 0.000 0.939 140 K CB 0.011 32.505 32.500 -0.010 0.000 0.717 140 K HN 0.021 nan 8.250 nan 0.000 0.438 141 I N 1.391 121.958 120.570 -0.006 0.000 2.546 141 I HA -0.203 3.967 4.170 -0.001 0.000 0.255 141 I C 1.974 178.191 176.117 0.167 0.000 1.163 141 I CA 0.635 61.956 61.300 0.034 0.000 1.457 141 I CB -0.098 37.831 38.000 -0.118 0.000 1.092 141 I HN 0.077 nan 8.210 nan 0.000 0.434 142 V N -1.286 118.705 119.914 0.128 0.000 2.828 142 V HA -0.220 3.900 4.120 -0.001 0.000 0.260 142 V C 2.353 178.561 176.094 0.191 0.000 1.101 142 V CA 1.399 63.815 62.300 0.194 0.000 1.123 142 V CB -1.041 30.856 31.823 0.122 0.000 0.704 142 V HN 0.370 nan 8.190 nan 0.000 0.493 143 R N -0.076 120.497 120.500 0.122 0.000 2.115 143 R HA 0.062 4.402 4.340 -0.001 0.000 0.230 143 R C 2.214 178.541 176.300 0.045 0.000 1.111 143 R CA 1.874 58.018 56.100 0.073 0.000 0.976 143 R CB -0.326 29.998 30.300 0.041 0.000 0.870 143 R HN 0.554 nan 8.270 nan 0.000 0.445 144 M N -0.927 118.694 119.600 0.034 0.000 2.557 144 M HA -0.039 4.440 4.480 -0.001 0.000 0.259 144 M C -0.097 175.983 176.300 -0.367 0.000 1.086 144 M CA 1.189 56.382 55.300 -0.177 0.000 1.096 144 M CB 0.101 32.532 32.600 -0.281 0.000 1.424 144 M HN -0.028 nan 8.290 nan 0.000 0.488 145 Y N 0.000 120.340 120.300 0.067 0.000 2.660 145 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 145 Y CA 0.000 58.141 58.100 0.068 0.000 1.940 145 Y CB 0.000 38.515 38.460 0.091 0.000 1.050 145 Y HN 0.000 nan 8.280 nan 0.000 0.758