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 2pwo_1_D 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 0.000 177.334 177.300 0.056 0.000 1.155 1 P CA 0.000 63.121 63.100 0.035 0.000 0.800 1 P CB 0.000 31.675 31.700 -0.042 0.000 0.726 2 I N 0.344 120.932 120.570 0.030 0.000 2.509 2 I HA 0.672 4.842 4.170 0.001 0.000 0.293 2 I C -0.270 175.842 176.117 -0.009 0.000 1.020 2 I CA -1.118 60.202 61.300 0.033 0.000 1.088 2 I CB 2.213 40.240 38.000 0.046 0.000 1.267 2 I HN 0.167 nan 8.210 nan 0.000 0.430 3 V N 5.246 125.151 119.914 -0.015 0.000 3.130 3 V HA 0.423 4.543 4.120 0.001 0.000 0.310 3 V C -1.302 174.783 176.094 -0.015 0.000 1.158 3 V CA -0.510 61.775 62.300 -0.025 0.000 1.029 3 V CB 2.689 34.486 31.823 -0.043 0.000 1.057 3 V HN 0.882 nan 8.190 nan 0.000 0.436 4 Q N 3.090 122.881 119.800 -0.016 0.000 2.279 4 Q HA 0.460 4.800 4.340 0.001 0.000 0.256 4 Q C -0.213 175.778 176.000 -0.014 0.000 0.937 4 Q CA -0.403 55.393 55.803 -0.013 0.000 0.933 4 Q CB 0.733 29.463 28.738 -0.012 0.000 1.189 4 Q HN 0.790 nan 8.270 nan 0.000 0.417 5 N N 2.931 121.624 118.700 -0.012 0.000 2.405 5 N HA 0.114 4.855 4.740 0.001 0.000 0.269 5 N C 0.249 175.753 175.510 -0.011 0.000 1.249 5 N CA -0.733 52.310 53.050 -0.012 0.000 0.974 5 N CB 0.394 38.874 38.487 -0.010 0.000 1.204 5 N HN 0.694 nan 8.380 nan 0.000 0.565 6 L N -1.302 119.915 121.223 -0.010 0.000 2.362 6 L HA -0.084 4.256 4.340 0.001 0.000 0.219 6 L C 1.278 178.143 176.870 -0.009 0.000 1.134 6 L CA 1.085 55.919 54.840 -0.009 0.000 0.807 6 L CB -0.376 41.678 42.059 -0.009 0.000 0.927 6 L HN 0.519 nan 8.230 nan 0.000 0.447 7 Q N -0.369 119.425 119.800 -0.009 0.000 2.425 7 Q HA 0.147 4.488 4.340 0.001 0.000 0.204 7 Q C 1.475 177.469 176.000 -0.009 0.000 0.933 7 Q CA 0.728 56.526 55.803 -0.009 0.000 0.939 7 Q CB 0.456 29.189 28.738 -0.009 0.000 1.044 7 Q HN 0.427 nan 8.270 nan 0.000 0.513 8 G N -0.565 108.229 108.800 -0.009 0.000 2.141 8 G HA2 -0.227 3.733 3.960 0.001 0.000 0.242 8 G HA3 -0.227 3.733 3.960 0.001 0.000 0.242 8 G C -0.067 174.827 174.900 -0.010 0.000 0.982 8 G CA -0.204 44.891 45.100 -0.009 0.000 0.662 8 G HN 0.181 nan 8.290 nan 0.000 0.527 9 Q N -0.605 119.189 119.800 -0.010 0.000 2.227 9 Q HA 0.663 5.004 4.340 0.001 0.000 0.245 9 Q C 0.199 176.195 176.000 -0.007 0.000 0.926 9 Q CA -0.530 55.267 55.803 -0.010 0.000 0.895 9 Q CB 1.077 29.809 28.738 -0.010 0.000 1.230 9 Q HN 0.218 nan 8.270 nan 0.000 0.450 10 M N 1.938 121.535 119.600 -0.006 0.000 2.108 10 M HA 0.268 4.749 4.480 0.001 0.000 0.354 10 M C -0.497 175.807 176.300 0.006 0.000 1.229 10 M CA -0.537 54.763 55.300 -0.000 0.000 1.081 10 M CB 0.719 33.320 32.600 0.002 0.000 1.606 10 M HN 0.440 nan 8.290 nan 0.000 0.467 11 V N 0.809 120.731 119.914 0.013 0.000 3.130 11 V HA 0.643 4.764 4.120 0.001 0.000 0.310 11 V C -0.759 175.373 176.094 0.062 0.000 1.158 11 V CA -1.058 61.260 62.300 0.030 0.000 1.029 11 V CB 1.788 33.620 31.823 0.014 0.000 1.057 11 V HN 0.816 nan 8.190 nan 0.000 0.436 12 H N 1.506 120.563 119.070 -0.023 0.000 2.629 12 H HA 0.604 5.161 4.556 0.002 0.000 0.357 12 H C -0.318 175.000 175.328 -0.017 0.000 1.121 12 H CA 0.577 56.613 56.048 -0.020 0.000 1.406 12 H CB 1.254 31.004 29.762 -0.020 0.000 1.456 12 H HN 0.924 nan 8.280 nan 0.000 0.579 13 Q N 3.149 122.546 119.800 -0.671 0.000 2.304 13 Q HA 0.579 4.920 4.340 0.001 0.000 0.270 13 Q C -1.137 174.380 176.000 -0.805 0.000 1.035 13 Q CA -1.167 54.321 55.803 -0.526 0.000 0.781 13 Q CB 1.531 30.113 28.738 -0.259 0.000 1.261 13 Q HN 0.920 nan 8.270 nan 0.000 0.444 14 A N 3.840 126.374 122.820 -0.476 0.000 2.520 14 A HA 0.126 4.447 4.320 0.001 0.000 0.235 14 A C 0.167 177.670 177.584 -0.134 0.000 1.065 14 A CA -0.236 51.667 52.037 -0.223 0.000 0.764 14 A CB 0.028 19.010 19.000 -0.031 0.000 1.002 14 A HN 0.933 nan 8.150 nan 0.000 0.502 15 I N 1.922 122.473 120.570 -0.032 0.000 2.906 15 I HA -0.008 4.163 4.170 0.001 0.000 0.302 15 I C 1.035 177.140 176.117 -0.020 0.000 1.220 15 I CA 0.484 61.769 61.300 -0.024 0.000 1.441 15 I CB 0.515 38.514 38.000 -0.001 0.000 1.336 15 I HN 0.742 nan 8.210 nan 0.000 0.565 16 S N 7.838 123.522 115.700 -0.027 0.000 2.572 16 S HA 0.236 4.707 4.470 0.001 0.000 0.279 16 S C -1.404 173.200 174.600 0.007 0.000 1.341 16 S CA -0.992 57.197 58.200 -0.018 0.000 1.043 16 S CB 1.132 64.319 63.200 -0.021 0.000 0.887 16 S HN 0.556 nan 8.310 nan 0.000 0.516 17 P HA -0.082 nan 4.420 nan 0.000 0.216 17 P C 1.231 178.547 177.300 0.027 0.000 1.150 17 P CA 1.304 64.417 63.100 0.022 0.000 0.837 17 P CB 0.064 31.773 31.700 0.015 0.000 0.786 18 R N -1.163 119.347 120.500 0.017 0.000 2.081 18 R HA -0.060 4.280 4.340 0.001 0.000 0.235 18 R C 2.225 178.545 176.300 0.033 0.000 1.131 18 R CA 1.794 57.906 56.100 0.019 0.000 0.960 18 R CB -1.220 29.085 30.300 0.007 0.000 0.856 18 R HN 0.201 nan 8.270 nan 0.000 0.436 19 T N 1.351 115.921 114.554 0.028 0.000 2.777 19 T HA -0.036 4.314 4.350 0.001 0.000 0.266 19 T C 1.844 176.603 174.700 0.098 0.000 1.040 19 T CA 0.897 63.019 62.100 0.037 0.000 1.141 19 T CB -0.051 68.815 68.868 -0.004 0.000 0.868 19 T HN 0.111 nan 8.240 nan 0.000 0.444 20 L N 1.063 122.346 121.223 0.099 0.000 2.056 20 L HA -0.075 4.265 4.340 0.001 0.000 0.207 20 L C 2.613 179.584 176.870 0.168 0.000 1.078 20 L CA 1.140 56.082 54.840 0.170 0.000 0.749 20 L CB -0.560 41.577 42.059 0.129 0.000 0.901 20 L HN 0.273 nan 8.230 nan 0.000 0.433 21 N N 0.390 119.148 118.700 0.097 0.000 2.069 21 N HA -0.211 4.530 4.740 0.001 0.000 0.191 21 N C 1.779 177.328 175.510 0.065 0.000 1.031 21 N CA 1.731 54.819 53.050 0.064 0.000 0.852 21 N CB -0.057 38.453 38.487 0.038 0.000 1.018 21 N HN 0.292 nan 8.380 nan 0.000 0.423 22 A N 0.177 123.049 122.820 0.086 0.000 1.902 22 A HA -0.166 4.155 4.320 0.001 0.000 0.217 22 A C 2.176 179.846 177.584 0.143 0.000 1.181 22 A CA 1.346 53.435 52.037 0.088 0.000 0.623 22 A CB -1.436 17.614 19.000 0.085 0.000 0.818 22 A HN 0.732 nan 8.150 nan 0.000 0.443 23 W N 0.663 121.961 121.300 -0.004 0.000 2.355 23 W HA -0.177 4.483 4.660 0.001 0.000 0.309 23 W C 1.647 178.161 176.519 -0.007 0.000 1.206 23 W CA 1.926 59.276 57.345 0.008 0.000 1.284 23 W CB -0.113 29.368 29.460 0.035 0.000 1.145 23 W HN 0.190 nan 8.180 nan 0.000 0.502 24 V N 1.663 121.495 119.914 -0.137 0.000 2.407 24 V HA -0.306 3.815 4.120 0.001 0.000 0.248 24 V C 2.331 178.277 176.094 -0.246 0.000 1.055 24 V CA 2.261 64.398 62.300 -0.271 0.000 1.049 24 V CB -0.844 30.928 31.823 -0.084 0.000 0.662 24 V HN 0.126 nan 8.190 nan 0.000 0.455 25 K N -0.380 119.939 120.400 -0.135 0.000 2.057 25 K HA -0.130 4.191 4.320 0.001 0.000 0.207 25 K C 2.058 178.559 176.600 -0.165 0.000 1.049 25 K CA 1.317 57.534 56.287 -0.117 0.000 0.931 25 K CB -0.379 32.089 32.500 -0.053 0.000 0.714 25 K HN 0.313 nan 8.250 nan 0.000 0.440 26 V N 0.833 120.636 119.914 -0.185 0.000 2.295 26 V HA -0.233 3.888 4.120 0.001 0.000 0.246 26 V C 2.198 178.053 176.094 -0.397 0.000 1.049 26 V CA 1.576 63.746 62.300 -0.216 0.000 1.024 26 V CB -0.284 31.478 31.823 -0.102 0.000 0.648 26 V HN 0.099 nan 8.190 nan 0.000 0.447 27 V N -0.433 119.096 119.914 -0.642 0.000 2.427 27 V HA -0.177 3.944 4.120 0.001 0.000 0.248 27 V C 2.574 178.389 176.094 -0.465 0.000 1.051 27 V CA 1.616 63.451 62.300 -0.774 0.000 1.048 27 V CB -0.622 30.607 31.823 -0.990 0.000 0.666 27 V HN 0.548 nan 8.190 nan 0.000 0.456 28 E N 0.018 120.031 120.200 -0.312 0.000 2.085 28 E HA -0.276 4.075 4.350 0.001 0.000 0.194 28 E C 2.188 178.699 176.600 -0.147 0.000 0.994 28 E CA 1.729 58.025 56.400 -0.174 0.000 0.801 28 E CB -0.055 29.568 29.700 -0.128 0.000 0.743 28 E HN 0.763 nan 8.360 nan 0.000 0.453 29 E N 0.466 120.564 120.200 -0.169 0.000 2.075 29 E HA -0.063 4.288 4.350 0.001 0.000 0.190 29 E C 1.442 177.957 176.600 -0.141 0.000 0.969 29 E CA 0.574 56.900 56.400 -0.124 0.000 0.815 29 E CB 0.257 29.898 29.700 -0.099 0.000 0.776 29 E HN 0.030 nan 8.360 nan 0.000 0.457 30 K N -0.028 120.240 120.400 -0.219 0.000 2.353 30 K HA 0.246 4.567 4.320 0.001 0.000 0.195 30 K C 0.795 177.177 176.600 -0.364 0.000 1.031 30 K CA 0.305 56.456 56.287 -0.228 0.000 1.079 30 K CB 0.845 33.223 32.500 -0.203 0.000 0.857 30 K HN 0.201 nan 8.250 nan 0.000 0.535 31 A N 1.615 124.127 122.820 -0.513 0.000 5.481 31 A HA -0.287 4.033 4.320 0.001 0.000 0.318 31 A C 0.284 177.055 177.584 -1.354 0.000 1.837 31 A CA 1.609 53.096 52.037 -0.917 0.000 0.717 31 A CB -1.380 17.270 19.000 -0.583 0.000 1.349 31 A HN 0.323 nan 8.150 nan 0.000 0.388 32 F N 1.458 120.691 119.950 -1.194 0.000 2.923 32 F HA 0.389 4.917 4.527 0.002 0.000 0.314 32 F C 1.437 177.010 175.800 -0.378 0.000 1.196 32 F CA 0.471 58.011 58.000 -0.768 0.000 1.320 32 F CB 0.124 38.698 39.000 -0.710 0.000 0.953 32 F HN 0.685 nan 8.300 nan 0.000 0.505 33 S N -0.347 115.249 115.700 -0.173 0.000 2.587 33 S HA 0.135 4.606 4.470 0.001 0.000 0.260 33 S C -1.581 173.042 174.600 0.039 0.000 1.353 33 S CA -0.922 57.300 58.200 0.037 0.000 0.995 33 S CB 0.665 63.878 63.200 0.021 0.000 0.912 33 S HN -0.001 nan 8.310 nan 0.000 0.568 34 P HA -0.110 nan 4.420 nan 0.000 0.216 34 P C 0.990 178.322 177.300 0.053 0.000 1.150 34 P CA 1.346 64.485 63.100 0.064 0.000 0.843 34 P CB -0.099 31.636 31.700 0.058 0.000 0.787 35 E N -0.830 119.389 120.200 0.031 0.000 2.333 35 E HA -0.101 4.250 4.350 0.001 0.000 0.198 35 E C 1.859 178.483 176.600 0.040 0.000 1.007 35 E CA 0.324 56.741 56.400 0.028 0.000 0.845 35 E CB -0.554 29.150 29.700 0.006 0.000 0.766 35 E HN 0.064 nan 8.360 nan 0.000 0.507 36 V N 1.005 120.937 119.914 0.030 0.000 2.515 36 V HA -0.209 3.911 4.120 0.001 0.000 0.250 36 V C 1.824 178.044 176.094 0.210 0.000 1.058 36 V CA 1.261 63.606 62.300 0.074 0.000 1.064 36 V CB -0.144 31.666 31.823 -0.022 0.000 0.675 36 V HN 0.261 nan 8.190 nan 0.000 0.461 37 I N 0.449 121.122 120.570 0.171 0.000 2.163 37 I HA -0.103 4.068 4.170 0.001 0.000 0.240 37 I C -0.121 176.120 176.117 0.206 0.000 1.081 37 I CA 1.397 62.823 61.300 0.209 0.000 1.353 37 I CB -1.726 36.361 38.000 0.145 0.000 1.054 37 I HN 0.342 nan 8.210 nan 0.000 0.407 38 P HA -0.167 nan 4.420 nan 0.000 0.216 38 P C 1.833 179.189 177.300 0.094 0.000 1.150 38 P CA 1.508 64.664 63.100 0.094 0.000 0.837 38 P CB -0.064 31.675 31.700 0.064 0.000 0.786 39 M N -2.478 117.206 119.600 0.139 0.000 2.156 39 M HA -0.067 4.414 4.480 0.001 0.000 0.264 39 M C 2.094 178.500 176.300 0.176 0.000 1.067 39 M CA 1.428 56.818 55.300 0.151 0.000 1.131 39 M CB -1.717 30.992 32.600 0.183 0.000 1.368 39 M HN -0.054 nan 8.290 nan 0.000 0.416 40 F N 1.516 121.545 119.950 0.132 0.000 2.095 40 F HA -0.208 4.319 4.527 0.001 0.000 0.298 40 F C 2.486 178.211 175.800 -0.125 0.000 1.104 40 F CA 1.834 59.798 58.000 -0.060 0.000 1.232 40 F CB -0.502 38.482 39.000 -0.027 0.000 0.987 40 F HN 0.081 nan 8.300 nan 0.000 0.475 41 S N 0.424 116.044 115.700 -0.134 0.000 2.365 41 S HA -0.242 4.229 4.470 0.001 0.000 0.225 41 S C 2.295 176.735 174.600 -0.267 0.000 1.039 41 S CA 1.395 59.460 58.200 -0.224 0.000 1.033 41 S CB -0.984 62.200 63.200 -0.027 0.000 0.887 41 S HN 0.581 nan 8.310 nan 0.000 0.447 42 A N 0.975 123.700 122.820 -0.157 0.000 1.897 42 A HA 0.093 4.414 4.320 0.001 0.000 0.215 42 A C 2.088 179.565 177.584 -0.177 0.000 1.181 42 A CA 0.998 52.958 52.037 -0.128 0.000 0.620 42 A CB -0.628 18.338 19.000 -0.056 0.000 0.821 42 A HN 0.453 nan 8.150 nan 0.000 0.443 43 L N 0.579 121.678 121.223 -0.206 0.000 2.201 43 L HA -0.102 4.239 4.340 0.001 0.000 0.212 43 L C 2.438 179.109 176.870 -0.332 0.000 1.105 43 L CA 1.332 56.050 54.840 -0.204 0.000 0.775 43 L CB -0.223 41.770 42.059 -0.109 0.000 0.913 43 L HN 0.566 nan 8.230 nan 0.000 0.440 44 S N -2.131 113.243 115.700 -0.543 0.000 2.575 44 S HA 0.074 4.545 4.470 0.001 0.000 0.215 44 S C 0.613 174.994 174.600 -0.364 0.000 0.966 44 S CA -0.400 57.454 58.200 -0.578 0.000 0.911 44 S CB -0.219 62.348 63.200 -1.055 0.000 0.780 44 S HN 0.179 nan 8.310 nan 0.000 0.514 45 E N 1.672 121.710 120.200 -0.271 0.000 2.417 45 E HA 0.311 4.662 4.350 0.001 0.000 0.261 45 E C 1.171 177.692 176.600 -0.132 0.000 1.000 45 E CA 0.877 57.169 56.400 -0.179 0.000 0.919 45 E CB 0.560 30.179 29.700 -0.134 0.000 0.955 45 E HN 0.543 nan 8.360 nan 0.000 0.455 46 G N 2.393 111.129 108.800 -0.106 0.000 2.179 46 G HA2 -0.315 3.646 3.960 0.001 0.000 0.260 46 G HA3 -0.315 3.646 3.960 0.001 0.000 0.260 46 G C 0.513 175.381 174.900 -0.054 0.000 0.977 46 G CA 0.178 45.238 45.100 -0.067 0.000 0.641 46 G HN 0.788 nan 8.290 nan 0.000 0.533 47 A N 0.693 123.459 122.820 -0.090 0.000 2.462 47 A HA 0.645 4.965 4.320 0.001 0.000 0.243 47 A C 1.116 178.687 177.584 -0.020 0.000 1.076 47 A CA 1.185 53.185 52.037 -0.061 0.000 0.773 47 A CB 0.145 19.067 19.000 -0.129 0.000 1.010 47 A HN 1.761 nan 8.150 nan 0.000 0.493 48 T N 0.555 115.125 114.554 0.027 0.000 2.849 48 T HA 0.395 4.746 4.350 0.001 0.000 0.284 48 T C -1.928 172.790 174.700 0.030 0.000 1.004 48 T CA -1.306 60.799 62.100 0.009 0.000 1.021 48 T CB 0.574 69.415 68.868 -0.045 0.000 1.013 48 T HN 0.324 nan 8.240 nan 0.000 0.527 49 P HA -0.179 nan 4.420 nan 0.000 0.216 49 P C 1.782 179.156 177.300 0.123 0.000 1.150 49 P CA 1.236 64.426 63.100 0.149 0.000 0.843 49 P CB -0.002 31.687 31.700 -0.019 0.000 0.787 50 Q N -0.084 119.727 119.800 0.019 0.000 2.061 50 Q HA -0.225 4.115 4.340 0.001 0.000 0.204 50 Q C 1.491 177.521 176.000 0.051 0.000 0.984 50 Q CA 1.882 57.691 55.803 0.009 0.000 0.846 50 Q CB -0.568 28.118 28.738 -0.088 0.000 0.902 50 Q HN 0.181 nan 8.270 nan 0.000 0.421 51 D N 0.571 121.002 120.400 0.051 0.000 2.117 51 D HA -0.147 4.493 4.640 0.001 0.000 0.197 51 D C 2.094 178.408 176.300 0.022 0.000 0.987 51 D CA 1.029 55.065 54.000 0.059 0.000 0.829 51 D CB -0.176 40.659 40.800 0.058 0.000 0.961 51 D HN 0.333 nan 8.370 nan 0.000 0.460 52 L N 0.627 121.866 121.223 0.026 0.000 2.046 52 L HA -0.164 4.176 4.340 0.001 0.000 0.208 52 L C 1.967 178.861 176.870 0.041 0.000 1.077 52 L CA 1.083 55.914 54.840 -0.015 0.000 0.747 52 L CB -0.438 41.571 42.059 -0.083 0.000 0.896 52 L HN 0.011 nan 8.230 nan 0.000 0.432 53 N N -1.240 117.541 118.700 0.135 0.000 2.244 53 N HA -0.148 4.592 4.740 0.001 0.000 0.183 53 N C 1.631 177.209 175.510 0.114 0.000 1.016 53 N CA 1.422 54.560 53.050 0.147 0.000 0.866 53 N CB -0.007 38.580 38.487 0.166 0.000 0.980 53 N HN 0.242 nan 8.380 nan 0.000 0.430 54 T N 1.073 115.684 114.554 0.095 0.000 2.708 54 T HA -0.119 4.232 4.350 0.001 0.000 0.266 54 T C 1.915 176.696 174.700 0.135 0.000 1.037 54 T CA 1.067 63.229 62.100 0.103 0.000 1.146 54 T CB -0.146 68.773 68.868 0.086 0.000 0.865 54 T HN 0.218 nan 8.240 nan 0.000 0.435 55 M N 0.555 120.203 119.600 0.080 0.000 2.080 55 M HA -0.046 4.434 4.480 0.001 0.000 0.260 55 M C 2.243 178.742 176.300 0.332 0.000 1.068 55 M CA 1.666 57.016 55.300 0.082 0.000 1.109 55 M CB -0.675 31.755 32.600 -0.284 0.000 1.342 55 M HN 0.193 nan 8.290 nan 0.000 0.405 56 L N -0.345 120.998 121.223 0.200 0.000 2.201 56 L HA -0.177 4.164 4.340 0.001 0.000 0.212 56 L C 1.013 178.019 176.870 0.228 0.000 1.105 56 L CA 1.036 56.008 54.840 0.220 0.000 0.775 56 L CB -0.688 41.431 42.059 0.099 0.000 0.913 56 L HN 0.374 nan 8.230 nan 0.000 0.440 57 N N -1.363 117.454 118.700 0.196 0.000 2.268 57 N HA -0.034 4.707 4.740 0.001 0.000 0.204 57 N C 0.982 176.591 175.510 0.165 0.000 1.124 57 N CA 0.448 53.594 53.050 0.159 0.000 0.838 57 N CB 0.380 38.940 38.487 0.121 0.000 0.994 57 N HN 0.230 nan 8.380 nan 0.000 0.489 58 T N -3.354 111.336 114.554 0.227 0.000 3.134 58 T HA 0.231 4.582 4.350 0.001 0.000 0.260 58 T C 0.348 175.134 174.700 0.144 0.000 1.027 58 T CA -0.272 61.941 62.100 0.188 0.000 0.913 58 T CB -0.069 68.938 68.868 0.231 0.000 1.046 58 T HN -0.242 nan 8.240 nan 0.000 0.553 59 V N 2.344 122.366 119.914 0.180 0.000 2.455 59 V HA 0.596 4.717 4.120 0.001 0.000 0.273 59 V C 1.041 177.212 176.094 0.128 0.000 1.045 59 V CA -0.610 61.776 62.300 0.144 0.000 0.976 59 V CB 0.759 32.755 31.823 0.289 0.000 0.993 59 V HN 0.598 nan 8.190 nan 0.000 0.475 60 G N 3.439 112.286 108.800 0.078 0.000 2.325 60 G HA2 0.576 4.537 3.960 0.001 0.000 0.298 60 G HA3 0.576 4.537 3.960 0.001 0.000 0.298 60 G C 0.448 175.372 174.900 0.039 0.000 1.134 60 G CA 0.531 45.657 45.100 0.044 0.000 0.876 60 G HN 1.405 nan 8.290 nan 0.000 0.452 61 G N 2.378 111.173 108.800 -0.008 0.000 2.542 61 G HA2 -0.135 3.826 3.960 0.001 0.000 0.235 61 G HA3 -0.135 3.826 3.960 0.001 0.000 0.235 61 G C 0.355 175.257 174.900 0.003 0.000 1.286 61 G CA 0.029 45.052 45.100 -0.129 0.000 0.904 61 G HN 1.775 nan 8.290 nan 0.000 0.577 62 H N -0.910 118.247 119.070 0.145 0.000 2.655 62 H HA -0.181 4.375 4.556 0.001 0.000 0.313 62 H C 1.903 177.306 175.328 0.124 0.000 1.141 62 H CA 1.584 57.757 56.048 0.209 0.000 1.138 62 H CB -1.308 28.666 29.762 0.354 0.000 1.446 62 H HN 0.591 nan 8.280 nan 0.000 0.415 63 Q N 0.489 120.364 119.800 0.125 0.000 2.061 63 Q HA -0.046 4.294 4.340 0.001 0.000 0.204 63 Q C 2.545 178.590 176.000 0.075 0.000 0.984 63 Q CA 2.126 57.978 55.803 0.083 0.000 0.846 63 Q CB -0.189 28.577 28.738 0.047 0.000 0.902 63 Q HN 0.663 nan 8.270 nan 0.000 0.421 64 A N 0.226 123.095 122.820 0.083 0.000 1.883 64 A HA -0.172 4.149 4.320 0.001 0.000 0.217 64 A C 2.246 179.859 177.584 0.050 0.000 1.186 64 A CA 2.069 54.140 52.037 0.058 0.000 0.624 64 A CB -1.138 17.892 19.000 0.049 0.000 0.822 64 A HN 0.417 nan 8.150 nan 0.000 0.444 65 A N -1.141 121.735 122.820 0.093 0.000 1.902 65 A HA -0.112 4.209 4.320 0.001 0.000 0.217 65 A C 2.138 179.662 177.584 -0.100 0.000 1.181 65 A CA 2.030 54.066 52.037 -0.001 0.000 0.623 65 A CB -0.465 18.530 19.000 -0.009 0.000 0.818 65 A HN 0.428 nan 8.150 nan 0.000 0.443 66 M N -0.896 118.678 119.600 -0.045 0.000 2.229 66 M HA -0.117 4.364 4.480 0.001 0.000 0.264 66 M C 2.171 178.457 176.300 -0.023 0.000 1.063 66 M CA 1.707 56.978 55.300 -0.049 0.000 1.114 66 M CB -1.239 31.376 32.600 0.025 0.000 1.387 66 M HN 0.603 nan 8.290 nan 0.000 0.420 67 Q N 0.560 120.358 119.800 -0.003 0.000 2.079 67 Q HA -0.114 4.227 4.340 0.001 0.000 0.200 67 Q C 2.064 178.057 176.000 -0.012 0.000 0.974 67 Q CA 1.790 57.593 55.803 0.001 0.000 0.840 67 Q CB -0.415 28.328 28.738 0.009 0.000 0.898 67 Q HN 0.525 nan 8.270 nan 0.000 0.430 68 M N -0.931 118.654 119.600 -0.025 0.000 2.159 68 M HA -0.134 4.347 4.480 0.001 0.000 0.263 68 M C 1.555 177.829 176.300 -0.043 0.000 1.063 68 M CA 1.216 56.497 55.300 -0.031 0.000 1.110 68 M CB -0.109 32.470 32.600 -0.034 0.000 1.374 68 M HN 0.404 nan 8.290 nan 0.000 0.411 69 L N 0.721 121.904 121.223 -0.067 0.000 2.056 69 L HA -0.151 4.190 4.340 0.001 0.000 0.207 69 L C 2.259 179.123 176.870 -0.010 0.000 1.078 69 L CA 1.994 56.794 54.840 -0.067 0.000 0.749 69 L CB -0.918 41.067 42.059 -0.124 0.000 0.901 69 L HN 0.280 nan 8.230 nan 0.000 0.433 70 K N 0.099 120.501 120.400 0.002 0.000 2.063 70 K HA -0.205 4.115 4.320 0.001 0.000 0.208 70 K C 1.949 178.559 176.600 0.016 0.000 1.048 70 K CA 1.922 58.227 56.287 0.030 0.000 0.928 70 K CB -0.206 32.311 32.500 0.028 0.000 0.713 70 K HN 0.483 nan 8.250 nan 0.000 0.442 71 E N -0.832 119.367 120.200 -0.002 0.000 2.085 71 E HA -0.162 4.188 4.350 0.001 0.000 0.194 71 E C 1.911 178.494 176.600 -0.028 0.000 0.994 71 E CA 1.831 58.222 56.400 -0.015 0.000 0.801 71 E CB -0.130 29.560 29.700 -0.017 0.000 0.743 71 E HN 0.343 nan 8.360 nan 0.000 0.453 72 T N 0.982 115.521 114.554 -0.024 0.000 2.737 72 T HA -0.110 4.241 4.350 0.001 0.000 0.265 72 T C 1.942 176.611 174.700 -0.052 0.000 1.038 72 T CA 0.892 62.971 62.100 -0.036 0.000 1.144 72 T CB -0.186 68.672 68.868 -0.017 0.000 0.866 72 T HN 0.098 nan 8.240 nan 0.000 0.434 73 I N 1.606 122.190 120.570 0.024 0.000 2.208 73 I HA -0.213 3.958 4.170 0.001 0.000 0.245 73 I C 2.401 178.479 176.117 -0.066 0.000 1.097 73 I CA 0.980 62.331 61.300 0.085 0.000 1.363 73 I CB -0.374 37.782 38.000 0.260 0.000 1.051 73 I HN 0.169 nan 8.210 nan 0.000 0.413 74 N N 0.482 119.157 118.700 -0.042 0.000 2.166 74 N HA -0.225 4.515 4.740 0.001 0.000 0.186 74 N C 1.818 177.249 175.510 -0.131 0.000 1.019 74 N CA 1.245 54.254 53.050 -0.068 0.000 0.856 74 N CB -0.306 38.161 38.487 -0.034 0.000 0.993 74 N HN 0.343 nan 8.380 nan 0.000 0.426 75 E N 1.287 121.403 120.200 -0.141 0.000 2.072 75 E HA -0.096 4.255 4.350 0.001 0.000 0.190 75 E C 1.454 177.891 176.600 -0.271 0.000 0.982 75 E CA 1.092 57.397 56.400 -0.158 0.000 0.803 75 E CB -0.076 29.556 29.700 -0.113 0.000 0.755 75 E HN 0.184 nan 8.360 nan 0.000 0.453 76 E N 0.210 120.137 120.200 -0.455 0.000 2.106 76 E HA -0.113 4.238 4.350 0.001 0.000 0.192 76 E C 1.949 177.929 176.600 -1.034 0.000 0.984 76 E CA 1.058 56.948 56.400 -0.851 0.000 0.806 76 E CB -0.425 28.417 29.700 -1.430 0.000 0.750 76 E HN 0.369 nan 8.360 nan 0.000 0.458 77 A N 1.540 123.824 122.820 -0.893 0.000 1.902 77 A HA -0.081 4.240 4.320 0.001 0.000 0.217 77 A C 2.433 179.936 177.584 -0.135 0.000 1.181 77 A CA 2.038 53.789 52.037 -0.476 0.000 0.623 77 A CB -0.574 18.322 19.000 -0.173 0.000 0.818 77 A HN 0.267 nan 8.150 nan 0.000 0.443 78 A N -0.554 122.184 122.820 -0.136 0.000 1.902 78 A HA -0.137 4.184 4.320 0.001 0.000 0.217 78 A C 1.961 179.532 177.584 -0.023 0.000 1.181 78 A CA 1.656 53.662 52.037 -0.051 0.000 0.623 78 A CB -0.380 18.585 19.000 -0.060 0.000 0.818 78 A HN 0.467 nan 8.150 nan 0.000 0.443 79 E N -1.091 119.073 120.200 -0.061 0.000 2.152 79 E HA -0.151 4.200 4.350 0.001 0.000 0.192 79 E C 1.823 178.465 176.600 0.071 0.000 0.983 79 E CA 0.483 56.871 56.400 -0.021 0.000 0.818 79 E CB -0.394 29.274 29.700 -0.052 0.000 0.758 79 E HN 0.870 nan 8.360 nan 0.000 0.467 80 W N 2.500 123.768 121.300 -0.054 0.000 2.318 80 W HA -0.227 4.433 4.660 0.001 0.000 0.313 80 W C 1.091 177.708 176.519 0.164 0.000 1.221 80 W CA 1.740 59.160 57.345 0.125 0.000 1.266 80 W CB -0.120 29.415 29.460 0.125 0.000 1.150 80 W HN 0.035 nan 8.180 nan 0.000 0.496 81 D N -0.347 120.206 120.400 0.255 0.000 2.117 81 D HA -0.202 4.438 4.640 0.001 0.000 0.197 81 D C 2.205 178.525 176.300 0.032 0.000 0.987 81 D CA 1.585 55.674 54.000 0.149 0.000 0.829 81 D CB -0.533 40.340 40.800 0.121 0.000 0.961 81 D HN 0.232 nan 8.370 nan 0.000 0.460 82 R N 0.320 120.824 120.500 0.007 0.000 2.092 82 R HA -0.015 4.325 4.340 0.001 0.000 0.231 82 R C 2.024 178.266 176.300 -0.097 0.000 1.119 82 R CA 0.757 56.834 56.100 -0.038 0.000 0.970 82 R CB -0.113 30.165 30.300 -0.037 0.000 0.864 82 R HN 0.185 nan 8.270 nan 0.000 0.440 83 L N -0.403 120.736 121.223 -0.141 0.000 2.592 83 L HA 0.073 4.413 4.340 0.001 0.000 0.227 83 L C 0.031 176.531 176.870 -0.617 0.000 1.127 83 L CA 0.194 54.844 54.840 -0.316 0.000 0.884 83 L CB 0.196 42.065 42.059 -0.318 0.000 1.065 83 L HN 0.197 nan 8.230 nan 0.000 0.457 84 H N -0.833 118.006 119.070 -0.385 0.000 2.340 84 H HA 0.270 4.826 4.556 0.001 0.000 0.233 84 H C -2.331 172.870 175.328 -0.211 0.000 1.435 84 H CA -1.930 53.893 56.048 -0.375 0.000 1.389 84 H CB 0.127 29.518 29.762 -0.618 0.000 1.491 84 H HN -0.072 nan 8.280 nan 0.000 0.518 85 P HA 0.001 nan 4.420 nan 0.000 0.266 85 P C -0.436 176.803 177.300 -0.102 0.000 1.195 85 P CA -0.129 62.915 63.100 -0.093 0.000 0.768 85 P CB 0.973 32.607 31.700 -0.110 0.000 0.838 86 V N -0.192 119.676 119.914 -0.077 0.000 3.040 86 V HA 0.504 4.625 4.120 0.001 0.000 0.312 86 V C -0.138 175.913 176.094 -0.073 0.000 1.115 86 V CA -1.003 61.239 62.300 -0.098 0.000 0.998 86 V CB 1.368 33.187 31.823 -0.007 0.000 1.042 86 V HN 0.508 nan 8.190 nan 0.000 0.433 87 H N 0.891 119.974 119.070 0.021 0.000 2.660 87 H HA 0.599 5.155 4.556 0.001 0.000 0.374 87 H C 0.917 176.261 175.328 0.027 0.000 1.291 87 H CA -0.024 56.037 56.048 0.021 0.000 1.437 87 H CB 0.945 30.719 29.762 0.021 0.000 1.509 87 H HN 1.071 nan 8.280 nan 0.000 0.614 88 A N 2.064 124.984 122.820 0.168 0.000 3.026 88 A HA 0.433 4.753 4.320 0.001 0.000 0.272 88 A C 0.814 178.450 177.584 0.086 0.000 1.782 88 A CA 0.545 52.640 52.037 0.096 0.000 1.451 88 A CB -1.466 17.572 19.000 0.063 0.000 1.081 88 A HN 0.985 nan 8.150 nan 0.000 0.611 89 G N 1.922 110.782 108.800 0.099 0.000 2.699 89 G HA2 -0.039 3.921 3.960 0.001 0.000 0.686 89 G HA3 -0.039 3.921 3.960 0.001 0.000 0.686 89 G C -2.655 172.307 174.900 0.102 0.000 1.301 89 G CA -0.557 44.596 45.100 0.088 0.000 0.816 89 G HN 0.633 nan 8.290 nan 0.000 0.595 90 P HA 0.300 nan 4.420 nan 0.000 0.268 90 P C 1.157 178.498 177.300 0.069 0.000 1.205 90 P CA -0.461 62.696 63.100 0.094 0.000 0.771 90 P CB 0.626 32.376 31.700 0.083 0.000 0.858 91 I N 0.307 120.918 120.570 0.069 0.000 2.202 91 I HA -0.088 4.083 4.170 0.001 0.000 0.242 91 I C 1.201 177.332 176.117 0.024 0.000 1.091 91 I CA 1.420 62.733 61.300 0.023 0.000 1.368 91 I CB -1.239 36.767 38.000 0.011 0.000 1.058 91 I HN 0.370 nan 8.210 nan 0.000 0.410 92 E N 2.386 122.609 120.200 0.039 0.000 2.223 92 E HA 0.109 4.460 4.350 0.001 0.000 0.282 92 E C -1.351 175.269 176.600 0.034 0.000 1.046 92 E CA -1.768 54.652 56.400 0.034 0.000 0.857 92 E CB 1.008 30.732 29.700 0.040 0.000 1.055 92 E HN 0.141 nan 8.360 nan 0.000 0.409 93 P HA -0.171 nan 4.420 nan 0.000 0.216 93 P C 1.159 178.474 177.300 0.025 0.000 1.153 93 P CA 1.220 64.334 63.100 0.023 0.000 0.858 93 P CB 0.205 31.914 31.700 0.016 0.000 0.789 94 G N -0.751 108.064 108.800 0.025 0.000 2.679 94 G HA2 -0.144 3.817 3.960 0.001 0.000 0.212 94 G HA3 -0.144 3.817 3.960 0.001 0.000 0.212 94 G C 0.854 175.774 174.900 0.034 0.000 1.137 94 G CA -0.148 44.966 45.100 0.024 0.000 0.787 94 G HN 0.353 nan 8.290 nan 0.000 0.534 95 Q N 0.229 120.057 119.800 0.047 0.000 2.352 95 Q HA 0.304 4.645 4.340 0.001 0.000 0.260 95 Q C 0.360 176.404 176.000 0.073 0.000 0.976 95 Q CA -0.590 55.253 55.803 0.068 0.000 0.881 95 Q CB 0.530 29.314 28.738 0.077 0.000 1.235 95 Q HN 0.289 nan 8.270 nan 0.000 0.419 96 M N 4.893 124.546 119.600 0.088 0.000 2.269 96 M HA 0.028 4.509 4.480 0.001 0.000 0.350 96 M C 0.016 176.405 176.300 0.148 0.000 1.429 96 M CA 0.192 55.545 55.300 0.088 0.000 1.063 96 M CB 0.326 32.979 32.600 0.089 0.000 1.841 96 M HN 0.576 nan 8.290 nan 0.000 0.455 97 R N 4.006 124.616 120.500 0.183 0.000 2.679 97 R HA 0.228 4.568 4.340 0.001 0.000 0.269 97 R C -0.819 175.684 176.300 0.338 0.000 1.076 97 R CA -0.671 55.564 56.100 0.225 0.000 1.160 97 R CB 0.421 30.845 30.300 0.207 0.000 1.054 97 R HN 0.532 nan 8.270 nan 0.000 0.507 98 E N 2.454 122.760 120.200 0.176 0.000 2.313 98 E HA 0.206 4.557 4.350 0.001 0.000 0.276 98 E C -2.011 174.548 176.600 -0.069 0.000 1.031 98 E CA -2.028 54.397 56.400 0.041 0.000 0.857 98 E CB 0.988 30.703 29.700 0.026 0.000 1.040 98 E HN 0.508 nan 8.360 nan 0.000 0.408 99 P HA 0.158 nan 4.420 nan 0.000 0.275 99 P C -0.070 177.075 177.300 -0.259 0.000 1.227 99 P CA -0.219 62.435 63.100 -0.743 0.000 0.781 99 P CB 0.995 31.757 31.700 -1.563 0.000 0.906 100 R N 1.400 121.816 120.500 -0.141 0.000 2.606 100 R HA 0.360 4.700 4.340 0.001 0.000 0.249 100 R C 1.968 178.238 176.300 -0.050 0.000 1.127 100 R CA -0.422 55.692 56.100 0.023 0.000 1.133 100 R CB -0.339 29.994 30.300 0.055 0.000 1.243 100 R HN 0.574 nan 8.270 nan 0.000 0.558 101 G N 0.182 109.041 108.800 0.098 0.000 2.440 101 G HA2 -0.292 3.669 3.960 0.001 0.000 0.218 101 G HA3 -0.292 3.669 3.960 0.001 0.000 0.218 101 G C 1.307 176.220 174.900 0.021 0.000 1.154 101 G CA 1.308 46.469 45.100 0.102 0.000 0.767 101 G HN 0.605 nan 8.290 nan 0.000 0.552 102 S N 0.457 116.154 115.700 -0.006 0.000 2.447 102 S HA -0.058 4.413 4.470 0.001 0.000 0.233 102 S C 1.678 176.230 174.600 -0.079 0.000 1.006 102 S CA 1.431 59.612 58.200 -0.031 0.000 0.957 102 S CB -0.086 63.112 63.200 -0.004 0.000 0.773 102 S HN 0.321 nan 8.310 nan 0.000 0.507 103 D N 1.813 122.155 120.400 -0.096 0.000 2.123 103 D HA 0.113 4.754 4.640 0.001 0.000 0.200 103 D C 1.904 178.069 176.300 -0.225 0.000 0.976 103 D CA 0.869 54.818 54.000 -0.084 0.000 0.831 103 D CB -0.259 40.475 40.800 -0.110 0.000 0.974 103 D HN 0.429 nan 8.370 nan 0.000 0.469 104 I N 1.391 121.708 120.570 -0.420 0.000 2.286 104 I HA -0.208 3.963 4.170 0.001 0.000 0.248 104 I C 2.283 177.935 176.117 -0.775 0.000 1.115 104 I CA 0.942 61.862 61.300 -0.633 0.000 1.392 104 I CB -0.117 37.317 38.000 -0.944 0.000 1.065 104 I HN -0.102 nan 8.210 nan 0.000 0.418 105 A N 0.197 122.606 122.820 -0.686 0.000 2.235 105 A HA 0.257 4.577 4.320 0.001 0.000 0.208 105 A C 1.873 179.084 177.584 -0.622 0.000 1.172 105 A CA 0.817 52.213 52.037 -1.069 0.000 0.786 105 A CB -0.712 18.047 19.000 -0.403 0.000 0.804 105 A HN 0.593 nan 8.150 nan 0.000 0.479 106 G N -1.248 107.347 108.800 -0.341 0.000 2.143 106 G HA2 -0.320 3.641 3.960 0.001 0.000 0.249 106 G HA3 -0.320 3.641 3.960 0.001 0.000 0.249 106 G C 0.975 175.835 174.900 -0.066 0.000 0.981 106 G CA 1.419 46.436 45.100 -0.140 0.000 0.665 106 G HN 1.275 nan 8.290 nan 0.000 0.528 107 T N -3.420 111.094 114.554 -0.067 0.000 3.044 107 T HA 0.200 4.550 4.350 0.001 0.000 0.255 107 T C 2.013 176.711 174.700 -0.004 0.000 1.073 107 T CA 2.095 64.182 62.100 -0.022 0.000 1.125 107 T CB -0.017 68.843 68.868 -0.014 0.000 0.908 107 T HN 1.077 nan 8.240 nan 0.000 0.480 108 T N -0.026 114.529 114.554 0.002 0.000 3.091 108 T HA 0.380 4.731 4.350 0.001 0.000 0.277 108 T C 0.455 175.186 174.700 0.052 0.000 0.996 108 T CA -0.152 61.963 62.100 0.025 0.000 0.897 108 T CB -0.037 68.850 68.868 0.032 0.000 1.109 108 T HN 0.477 nan 8.240 nan 0.000 0.534 109 S N 1.636 117.370 115.700 0.056 0.000 2.501 109 S HA 0.651 5.122 4.470 0.001 0.000 0.301 109 S C 0.146 174.748 174.600 0.003 0.000 1.096 109 S CA -0.644 57.608 58.200 0.086 0.000 1.063 109 S CB 1.434 64.785 63.200 0.251 0.000 1.042 109 S HN 0.479 nan 8.310 nan 0.000 0.494 110 T N 0.324 114.847 114.554 -0.052 0.000 2.828 110 T HA 0.288 4.639 4.350 0.001 0.000 0.290 110 T C 1.131 175.763 174.700 -0.113 0.000 1.019 110 T CA -0.696 61.356 62.100 -0.080 0.000 1.031 110 T CB 0.444 69.254 68.868 -0.095 0.000 1.001 110 T HN 0.558 nan 8.240 nan 0.000 0.531 111 L N 0.907 122.059 121.223 -0.119 0.000 2.042 111 L HA -0.097 4.244 4.340 0.001 0.000 0.210 111 L C 2.617 179.386 176.870 -0.168 0.000 1.076 111 L CA 1.800 56.538 54.840 -0.170 0.000 0.749 111 L CB -1.020 40.919 42.059 -0.199 0.000 0.893 111 L HN 0.660 nan 8.230 nan 0.000 0.432 112 Q N -0.282 119.429 119.800 -0.149 0.000 2.224 112 Q HA -0.176 4.165 4.340 0.001 0.000 0.203 112 Q C 2.143 177.982 176.000 -0.268 0.000 0.970 112 Q CA 1.400 57.107 55.803 -0.161 0.000 0.865 112 Q CB -0.185 28.479 28.738 -0.123 0.000 0.922 112 Q HN 0.681 nan 8.270 nan 0.000 0.445 113 E N 0.555 120.538 120.200 -0.361 0.000 2.072 113 E HA -0.170 4.181 4.350 0.001 0.000 0.191 113 E C 2.064 178.193 176.600 -0.785 0.000 0.985 113 E CA 0.688 56.647 56.400 -0.736 0.000 0.801 113 E CB 0.076 29.287 29.700 -0.816 0.000 0.750 113 E HN 0.424 nan 8.360 nan 0.000 0.452 114 Q N 0.260 119.878 119.800 -0.303 0.000 2.061 114 Q HA -0.195 4.146 4.340 0.001 0.000 0.204 114 Q C 2.210 178.203 176.000 -0.012 0.000 0.984 114 Q CA 1.156 56.965 55.803 0.010 0.000 0.846 114 Q CB -0.068 28.672 28.738 0.004 0.000 0.902 114 Q HN 0.254 nan 8.270 nan 0.000 0.421 115 I N 0.478 120.994 120.570 -0.089 0.000 2.226 115 I HA -0.174 3.997 4.170 0.001 0.000 0.245 115 I C 2.353 178.441 176.117 -0.050 0.000 1.100 115 I CA 1.679 62.953 61.300 -0.043 0.000 1.374 115 I CB -1.870 36.104 38.000 -0.043 0.000 1.057 115 I HN 0.281 nan 8.210 nan 0.000 0.413 116 G N 0.206 108.907 108.800 -0.165 0.000 2.476 116 G HA2 -0.243 3.718 3.960 0.001 0.000 0.218 116 G HA3 -0.243 3.718 3.960 0.001 0.000 0.218 116 G C 1.487 176.360 174.900 -0.045 0.000 1.164 116 G CA 0.436 45.431 45.100 -0.174 0.000 0.768 116 G HN 0.278 nan 8.290 nan 0.000 0.560 117 W N 0.504 121.805 121.300 0.002 0.000 2.379 117 W HA 0.125 4.785 4.660 0.001 0.000 0.307 117 W C 2.808 179.340 176.519 0.021 0.000 1.200 117 W CA 0.672 58.009 57.345 -0.013 0.000 1.297 117 W CB -0.964 28.454 29.460 -0.070 0.000 1.140 117 W HN 0.217 nan 8.180 nan 0.000 0.507 118 M N -0.035 119.699 119.600 0.223 0.000 2.279 118 M HA -0.128 4.353 4.480 0.001 0.000 0.264 118 M C 1.584 177.949 176.300 0.109 0.000 1.062 118 M CA 2.158 57.537 55.300 0.131 0.000 1.099 118 M CB -0.581 32.067 32.600 0.080 0.000 1.394 118 M HN -0.071 nan 8.290 nan 0.000 0.426 119 T N -4.200 110.419 114.554 0.109 0.000 3.092 119 T HA 0.101 4.451 4.350 0.001 0.000 0.258 119 T C 0.509 175.266 174.700 0.096 0.000 1.031 119 T CA -0.433 61.712 62.100 0.076 0.000 0.925 119 T CB -0.328 68.562 68.868 0.037 0.000 1.036 119 T HN 0.300 nan 8.240 nan 0.000 0.544 120 H N 2.479 121.583 119.070 0.058 0.000 2.913 120 H HA 0.191 4.748 4.556 0.002 0.000 0.365 120 H C -0.409 174.949 175.328 0.052 0.000 1.155 120 H CA 0.639 56.725 56.048 0.063 0.000 1.417 120 H CB 0.612 30.443 29.762 0.115 0.000 1.386 120 H HN 0.244 nan 8.280 nan 0.000 0.614 121 N N 4.378 122.884 118.700 -0.323 0.000 2.511 121 N HA 0.256 4.996 4.740 0.001 0.000 0.249 121 N C -2.637 172.850 175.510 -0.038 0.000 0.971 121 N CA -1.476 51.503 53.050 -0.119 0.000 0.938 121 N CB 0.921 39.336 38.487 -0.121 0.000 1.131 121 N HN 0.356 nan 8.380 nan 0.000 0.505 122 P HA 0.441 nan 4.420 nan 0.000 0.279 122 P C -2.757 174.689 177.300 0.243 0.000 1.252 122 P CA -1.436 61.755 63.100 0.152 0.000 0.811 122 P CB -0.079 31.694 31.700 0.123 0.000 1.035 123 P HA 0.118 nan 4.420 nan 0.000 0.267 123 P C -0.422 176.960 177.300 0.137 0.000 1.200 123 P CA 0.549 63.743 63.100 0.157 0.000 0.772 123 P CB 0.189 31.943 31.700 0.090 0.000 0.855 124 I N 4.940 125.589 120.570 0.131 0.000 2.460 124 I HA 0.217 4.387 4.170 0.001 0.000 0.277 124 I C -1.974 174.149 176.117 0.010 0.000 1.057 124 I CA -2.045 59.278 61.300 0.039 0.000 1.179 124 I CB 1.585 39.579 38.000 -0.010 0.000 1.329 124 I HN 0.121 nan 8.210 nan 0.000 0.478 125 P HA 0.043 nan 4.420 nan 0.000 0.231 125 P C 1.173 178.389 177.300 -0.140 0.000 1.811 125 P CA -0.148 62.926 63.100 -0.043 0.000 1.051 125 P CB 0.406 32.090 31.700 -0.026 0.000 1.951 126 V N 0.652 120.476 119.914 -0.150 0.000 2.490 126 V HA -0.090 4.030 4.120 0.001 0.000 0.250 126 V C 2.257 178.205 176.094 -0.243 0.000 1.061 126 V CA 2.139 64.264 62.300 -0.292 0.000 1.064 126 V CB -1.972 29.698 31.823 -0.255 0.000 0.670 126 V HN 0.289 nan 8.190 nan 0.000 0.461 127 G N -0.060 108.670 108.800 -0.117 0.000 2.421 127 G HA2 -0.172 3.789 3.960 0.001 0.000 0.216 127 G HA3 -0.172 3.789 3.960 0.001 0.000 0.216 127 G C 1.510 176.331 174.900 -0.131 0.000 1.171 127 G CA 0.812 45.861 45.100 -0.085 0.000 0.775 127 G HN 0.528 nan 8.290 nan 0.000 0.543 128 E N 0.486 120.605 120.200 -0.136 0.000 2.106 128 E HA -0.062 4.288 4.350 0.001 0.000 0.192 128 E C 2.608 179.085 176.600 -0.204 0.000 0.984 128 E CA 0.523 56.843 56.400 -0.133 0.000 0.806 128 E CB -0.175 29.472 29.700 -0.087 0.000 0.750 128 E HN 0.536 nan 8.360 nan 0.000 0.458 129 I N 0.324 120.696 120.570 -0.329 0.000 2.179 129 I HA -0.285 3.886 4.170 0.001 0.000 0.242 129 I C 2.509 178.093 176.117 -0.889 0.000 1.088 129 I CA 1.048 61.998 61.300 -0.583 0.000 1.357 129 I CB -0.379 37.106 38.000 -0.859 0.000 1.051 129 I HN 0.041 nan 8.210 nan 0.000 0.409 130 Y N 2.138 121.880 120.300 -0.931 0.000 2.181 130 Y HA -0.221 4.330 4.550 0.001 0.000 0.288 130 Y C 2.418 178.102 175.900 -0.361 0.000 1.146 130 Y CA 1.353 58.962 58.100 -0.819 0.000 1.164 130 Y CB -0.462 37.702 38.460 -0.494 0.000 0.982 130 Y HN 0.038 nan 8.280 nan 0.000 0.515 131 K N -0.240 120.046 120.400 -0.190 0.000 2.063 131 K HA -0.263 4.058 4.320 0.001 0.000 0.208 131 K C 2.346 178.952 176.600 0.009 0.000 1.048 131 K CA 1.769 58.015 56.287 -0.069 0.000 0.928 131 K CB -0.211 32.253 32.500 -0.059 0.000 0.713 131 K HN 0.199 nan 8.250 nan 0.000 0.442 132 R N 0.022 120.497 120.500 -0.042 0.000 2.081 132 R HA -0.164 4.177 4.340 0.001 0.000 0.235 132 R C 1.876 178.309 176.300 0.222 0.000 1.131 132 R CA 1.713 57.861 56.100 0.079 0.000 0.960 132 R CB -0.138 30.214 30.300 0.086 0.000 0.856 132 R HN 0.244 nan 8.270 nan 0.000 0.436 133 W N 0.690 122.015 121.300 0.042 0.000 2.358 133 W HA -0.085 4.575 4.660 0.001 0.000 0.303 133 W C 1.960 178.463 176.519 -0.026 0.000 1.208 133 W CA 0.466 57.836 57.345 0.041 0.000 1.274 133 W CB -0.905 28.619 29.460 0.106 0.000 1.138 133 W HN 0.144 nan 8.180 nan 0.000 0.515 134 I N -0.154 120.486 120.570 0.116 0.000 2.226 134 I HA -0.314 3.857 4.170 0.001 0.000 0.245 134 I C 2.204 178.254 176.117 -0.111 0.000 1.100 134 I CA 1.465 62.702 61.300 -0.105 0.000 1.374 134 I CB -0.629 37.185 38.000 -0.310 0.000 1.057 134 I HN -0.164 nan 8.210 nan 0.000 0.413 135 I N -0.126 120.440 120.570 -0.006 0.000 2.353 135 I HA -0.257 3.914 4.170 0.001 0.000 0.248 135 I C 2.434 178.573 176.117 0.035 0.000 1.119 135 I CA 0.785 62.095 61.300 0.018 0.000 1.417 135 I CB -0.228 37.840 38.000 0.112 0.000 1.078 135 I HN 0.202 nan 8.210 nan 0.000 0.421 136 L N 1.246 122.514 121.223 0.076 0.000 2.013 136 L HA -0.170 4.171 4.340 0.001 0.000 0.212 136 L C 2.397 179.281 176.870 0.023 0.000 1.073 136 L CA 2.383 57.263 54.840 0.066 0.000 0.753 136 L CB -1.234 40.885 42.059 0.100 0.000 0.890 136 L HN 0.232 nan 8.230 nan 0.000 0.432 137 G N -0.650 108.151 108.800 0.003 0.000 2.440 137 G HA2 -0.256 3.704 3.960 0.001 0.000 0.218 137 G HA3 -0.256 3.704 3.960 0.001 0.000 0.218 137 G C 1.610 176.467 174.900 -0.072 0.000 1.154 137 G CA 1.125 46.200 45.100 -0.042 0.000 0.767 137 G HN 0.448 nan 8.290 nan 0.000 0.552 138 L N 0.037 121.205 121.223 -0.092 0.000 2.083 138 L HA -0.063 4.278 4.340 0.001 0.000 0.209 138 L C 2.536 179.405 176.870 -0.002 0.000 1.083 138 L CA 1.081 55.875 54.840 -0.077 0.000 0.752 138 L CB -0.410 41.605 42.059 -0.074 0.000 0.899 138 L HN 0.205 nan 8.230 nan 0.000 0.433 139 N N -0.427 118.280 118.700 0.013 0.000 2.453 139 N HA -0.127 4.614 4.740 0.001 0.000 0.183 139 N C 1.620 177.148 175.510 0.030 0.000 1.041 139 N CA 0.698 53.768 53.050 0.034 0.000 0.900 139 N CB 0.162 38.672 38.487 0.040 0.000 0.961 139 N HN 0.306 nan 8.380 nan 0.000 0.443 140 K N 0.184 120.592 120.400 0.015 0.000 2.099 140 K HA 0.129 4.449 4.320 0.001 0.000 0.203 140 K C 1.659 178.275 176.600 0.026 0.000 1.047 140 K CA 0.603 56.898 56.287 0.013 0.000 0.963 140 K CB 0.063 32.562 32.500 -0.002 0.000 0.759 140 K HN 0.110 nan 8.250 nan 0.000 0.451 141 I N 1.255 121.836 120.570 0.019 0.000 2.335 141 I HA -0.257 3.914 4.170 0.001 0.000 0.251 141 I C 2.317 178.549 176.117 0.192 0.000 1.129 141 I CA 0.773 62.112 61.300 0.065 0.000 1.402 141 I CB -0.201 37.769 38.000 -0.050 0.000 1.069 141 I HN -0.011 nan 8.210 nan 0.000 0.424 142 V N 1.351 121.360 119.914 0.158 0.000 2.546 142 V HA -0.288 3.833 4.120 0.001 0.000 0.254 142 V C 2.427 178.627 176.094 0.178 0.000 1.076 142 V CA 1.900 64.322 62.300 0.203 0.000 1.087 142 V CB -0.614 31.285 31.823 0.125 0.000 0.674 142 V HN 0.385 nan 8.190 nan 0.000 0.470 143 R N -0.898 119.664 120.500 0.104 0.000 2.280 143 R HA 0.049 4.390 4.340 0.001 0.000 0.207 143 R C 1.924 178.227 176.300 0.006 0.000 1.043 143 R CA 1.237 57.367 56.100 0.051 0.000 1.006 143 R CB -0.212 30.104 30.300 0.027 0.000 0.885 143 R HN 0.504 nan 8.270 nan 0.000 0.467 144 M N -1.009 118.581 119.600 -0.018 0.000 2.502 144 M HA 0.092 4.573 4.480 0.001 0.000 0.243 144 M C -0.374 175.647 176.300 -0.465 0.000 1.130 144 M CA 0.744 55.888 55.300 -0.260 0.000 1.055 144 M CB 0.477 32.829 32.600 -0.412 0.000 1.457 144 M HN -0.049 nan 8.290 nan 0.000 0.488 145 Y N 0.000 120.330 120.300 0.051 0.000 2.660 145 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 145 Y CA 0.000 58.130 58.100 0.050 0.000 1.940 145 Y CB 0.000 38.498 38.460 0.064 0.000 1.050 145 Y HN 0.000 nan 8.280 nan 0.000 0.758