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_G 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 0.000 177.239 177.300 -0.101 0.000 1.155 1 P CA 0.000 63.043 63.100 -0.095 0.000 0.800 1 P CB 0.000 31.635 31.700 -0.109 0.000 0.726 2 I N 0.830 121.371 120.570 -0.050 0.000 2.474 2 I HA 0.607 4.777 4.170 -0.000 0.000 0.294 2 I C 0.137 176.229 176.117 -0.042 0.000 1.005 2 I CA -1.069 60.216 61.300 -0.025 0.000 1.113 2 I CB 2.078 40.084 38.000 0.009 0.000 1.289 2 I HN 0.287 nan 8.210 nan 0.000 0.436 3 V N 2.179 122.069 119.914 -0.040 0.000 3.040 3 V HA 0.540 4.659 4.120 -0.000 0.000 0.312 3 V C -0.809 175.271 176.094 -0.023 0.000 1.115 3 V CA -0.839 61.440 62.300 -0.037 0.000 0.998 3 V CB 1.833 33.627 31.823 -0.049 0.000 1.042 3 V HN 0.833 nan 8.190 nan 0.000 0.433 4 Q N 2.323 122.111 119.800 -0.020 0.000 2.243 4 Q HA 0.408 4.748 4.340 -0.000 0.000 0.252 4 Q C -0.232 175.759 176.000 -0.015 0.000 0.909 4 Q CA -0.584 55.210 55.803 -0.015 0.000 0.922 4 Q CB 1.303 30.033 28.738 -0.013 0.000 1.215 4 Q HN 1.015 nan 8.270 nan 0.000 0.427 5 N N 2.484 121.177 118.700 -0.012 0.000 2.418 5 N HA 0.075 4.815 4.740 -0.000 0.000 0.283 5 N C 0.611 176.115 175.510 -0.010 0.000 1.267 5 N CA -0.305 52.738 53.050 -0.011 0.000 0.975 5 N CB 0.292 38.773 38.487 -0.009 0.000 1.167 5 N HN 0.660 nan 8.380 nan 0.000 0.581 6 L N -1.372 119.845 121.223 -0.009 0.000 2.362 6 L HA -0.092 4.248 4.340 -0.000 0.000 0.219 6 L C 1.389 178.255 176.870 -0.008 0.000 1.134 6 L CA 1.080 55.914 54.840 -0.008 0.000 0.807 6 L CB -0.411 41.643 42.059 -0.008 0.000 0.927 6 L HN 0.499 nan 8.230 nan 0.000 0.447 7 Q N -0.232 119.564 119.800 -0.008 0.000 2.451 7 Q HA 0.121 4.461 4.340 -0.000 0.000 0.206 7 Q C 1.536 177.531 176.000 -0.008 0.000 0.947 7 Q CA 0.780 56.578 55.803 -0.007 0.000 0.937 7 Q CB 0.335 29.069 28.738 -0.007 0.000 1.025 7 Q HN 0.443 nan 8.270 nan 0.000 0.511 8 G N -0.480 108.315 108.800 -0.008 0.000 2.157 8 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.239 8 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.239 8 G C -0.082 174.813 174.900 -0.009 0.000 0.982 8 G CA -0.202 44.892 45.100 -0.009 0.000 0.650 8 G HN 0.305 nan 8.290 nan 0.000 0.527 9 Q N -0.138 119.656 119.800 -0.009 0.000 2.235 9 Q HA 0.648 4.988 4.340 -0.000 0.000 0.256 9 Q C 0.250 176.245 176.000 -0.008 0.000 0.951 9 Q CA -0.860 54.938 55.803 -0.009 0.000 0.890 9 Q CB 1.029 29.761 28.738 -0.009 0.000 1.279 9 Q HN 0.212 nan 8.270 nan 0.000 0.444 10 M N 2.565 122.161 119.600 -0.007 0.000 2.162 10 M HA 0.300 4.779 4.480 -0.000 0.000 0.356 10 M C -0.204 176.097 176.300 0.001 0.000 1.303 10 M CA -0.285 55.013 55.300 -0.003 0.000 1.116 10 M CB 0.152 32.751 32.600 -0.001 0.000 1.632 10 M HN 0.497 nan 8.290 nan 0.000 0.469 11 V N 0.472 120.390 119.914 0.007 0.000 3.130 11 V HA 0.586 4.706 4.120 -0.000 0.000 0.310 11 V C -0.791 175.332 176.094 0.049 0.000 1.158 11 V CA -1.073 61.242 62.300 0.025 0.000 1.029 11 V CB 1.910 33.742 31.823 0.015 0.000 1.057 11 V HN 0.897 nan 8.190 nan 0.000 0.436 12 H N 1.470 120.526 119.070 -0.024 0.000 2.683 12 H HA 0.597 5.153 4.556 -0.001 0.000 0.339 12 H C -0.249 175.069 175.328 -0.017 0.000 1.081 12 H CA 0.656 56.691 56.048 -0.021 0.000 1.432 12 H CB 1.277 31.026 29.762 -0.020 0.000 1.462 12 H HN 0.915 nan 8.280 nan 0.000 0.557 13 Q N 3.332 122.797 119.800 -0.559 0.000 2.340 13 Q HA 0.596 4.936 4.340 -0.000 0.000 0.268 13 Q C -1.069 174.493 176.000 -0.730 0.000 1.031 13 Q CA -0.983 54.557 55.803 -0.438 0.000 0.804 13 Q CB 1.532 30.131 28.738 -0.232 0.000 1.286 13 Q HN 0.902 nan 8.270 nan 0.000 0.448 14 A N 3.788 126.367 122.820 -0.401 0.000 2.366 14 A HA 0.327 4.647 4.320 -0.000 0.000 0.249 14 A C -0.104 177.406 177.584 -0.123 0.000 1.084 14 A CA -0.399 51.536 52.037 -0.170 0.000 0.794 14 A CB 0.081 19.107 19.000 0.043 0.000 1.034 14 A HN 0.861 nan 8.150 nan 0.000 0.491 15 I N 1.573 122.119 120.570 -0.041 0.000 2.845 15 I HA -0.026 4.143 4.170 -0.000 0.000 0.296 15 I C 1.240 177.345 176.117 -0.020 0.000 1.216 15 I CA 0.328 61.609 61.300 -0.032 0.000 1.438 15 I CB 0.147 38.147 38.000 -0.000 0.000 1.342 15 I HN 0.744 nan 8.210 nan 0.000 0.577 16 S N 5.677 121.362 115.700 -0.025 0.000 2.603 16 S HA 0.267 4.737 4.470 -0.000 0.000 0.268 16 S C -1.760 172.844 174.600 0.007 0.000 1.317 16 S CA -1.168 57.023 58.200 -0.015 0.000 1.012 16 S CB 1.158 64.346 63.200 -0.020 0.000 0.926 16 S HN 0.403 nan 8.310 nan 0.000 0.539 17 P HA -0.162 nan 4.420 nan 0.000 0.216 17 P C 1.595 178.909 177.300 0.024 0.000 1.157 17 P CA 1.462 64.574 63.100 0.020 0.000 0.880 17 P CB 0.021 31.729 31.700 0.013 0.000 0.791 18 R N -1.215 119.293 120.500 0.015 0.000 2.096 18 R HA -0.127 4.212 4.340 -0.000 0.000 0.240 18 R C 2.232 178.550 176.300 0.030 0.000 1.139 18 R CA 2.162 58.272 56.100 0.016 0.000 0.952 18 R CB -1.327 28.976 30.300 0.005 0.000 0.854 18 R HN 0.244 nan 8.270 nan 0.000 0.436 19 T N 1.082 115.652 114.554 0.027 0.000 2.812 19 T HA -0.065 4.285 4.350 -0.000 0.000 0.264 19 T C 1.648 176.404 174.700 0.093 0.000 1.042 19 T CA 0.720 62.843 62.100 0.039 0.000 1.140 19 T CB -0.106 68.763 68.868 0.000 0.000 0.870 19 T HN 0.046 nan 8.240 nan 0.000 0.445 20 L N 1.859 123.137 121.223 0.090 0.000 2.093 20 L HA 0.059 4.399 4.340 -0.000 0.000 0.208 20 L C 2.096 179.055 176.870 0.148 0.000 1.085 20 L CA 1.457 56.386 54.840 0.148 0.000 0.755 20 L CB -0.785 41.341 42.059 0.113 0.000 0.904 20 L HN 0.104 nan 8.230 nan 0.000 0.435 21 N N 0.105 118.857 118.700 0.086 0.000 2.036 21 N HA -0.201 4.539 4.740 -0.000 0.000 0.195 21 N C 1.799 177.342 175.510 0.055 0.000 1.037 21 N CA 1.776 54.859 53.050 0.054 0.000 0.855 21 N CB -0.297 38.210 38.487 0.032 0.000 1.033 21 N HN 0.504 nan 8.380 nan 0.000 0.423 22 A N 0.872 123.739 122.820 0.077 0.000 1.933 22 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 22 A C 2.137 179.796 177.584 0.125 0.000 1.175 22 A CA 1.142 53.225 52.037 0.078 0.000 0.628 22 A CB -1.117 17.932 19.000 0.081 0.000 0.814 22 A HN 0.664 nan 8.150 nan 0.000 0.444 23 W N 0.680 121.978 121.300 -0.005 0.000 2.381 23 W HA -0.144 4.516 4.660 0.000 0.000 0.301 23 W C 1.603 178.119 176.519 -0.004 0.000 1.205 23 W CA 1.823 59.172 57.345 0.007 0.000 1.285 23 W CB -0.099 29.378 29.460 0.028 0.000 1.133 23 W HN 0.188 nan 8.180 nan 0.000 0.521 24 V N 1.855 121.675 119.914 -0.156 0.000 2.343 24 V HA -0.320 3.799 4.120 -0.000 0.000 0.247 24 V C 2.376 178.313 176.094 -0.261 0.000 1.051 24 V CA 2.254 64.394 62.300 -0.267 0.000 1.036 24 V CB -0.850 30.917 31.823 -0.092 0.000 0.654 24 V HN 0.125 nan 8.190 nan 0.000 0.451 25 K N -0.410 119.897 120.400 -0.155 0.000 2.097 25 K HA -0.107 4.213 4.320 -0.000 0.000 0.205 25 K C 2.092 178.584 176.600 -0.180 0.000 1.050 25 K CA 1.235 57.444 56.287 -0.129 0.000 0.938 25 K CB -0.361 32.102 32.500 -0.063 0.000 0.718 25 K HN 0.328 nan 8.250 nan 0.000 0.442 26 V N 1.123 120.912 119.914 -0.208 0.000 2.295 26 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 26 V C 2.286 178.118 176.094 -0.435 0.000 1.049 26 V CA 1.511 63.666 62.300 -0.241 0.000 1.024 26 V CB -0.293 31.457 31.823 -0.122 0.000 0.648 26 V HN 0.082 nan 8.190 nan 0.000 0.447 27 V N -0.203 119.290 119.914 -0.702 0.000 2.295 27 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 27 V C 2.574 178.384 176.094 -0.473 0.000 1.049 27 V CA 1.948 63.783 62.300 -0.776 0.000 1.024 27 V CB -0.673 30.608 31.823 -0.903 0.000 0.648 27 V HN 0.581 nan 8.190 nan 0.000 0.447 28 E N -0.134 119.872 120.200 -0.323 0.000 2.085 28 E HA -0.287 4.063 4.350 -0.000 0.000 0.194 28 E C 2.200 178.705 176.600 -0.157 0.000 0.994 28 E CA 1.677 57.965 56.400 -0.188 0.000 0.801 28 E CB -0.116 29.503 29.700 -0.137 0.000 0.743 28 E HN 0.739 nan 8.360 nan 0.000 0.453 29 E N 0.285 120.382 120.200 -0.172 0.000 2.170 29 E HA -0.066 4.284 4.350 -0.000 0.000 0.191 29 E C 1.303 177.818 176.600 -0.143 0.000 0.981 29 E CA 0.656 56.980 56.400 -0.126 0.000 0.830 29 E CB 0.324 29.966 29.700 -0.098 0.000 0.775 29 E HN 0.037 nan 8.360 nan 0.000 0.470 30 K N -0.695 119.569 120.400 -0.228 0.000 2.491 30 K HA 0.292 4.612 4.320 -0.000 0.000 0.211 30 K C -0.127 176.223 176.600 -0.417 0.000 1.210 30 K CA 0.051 56.197 56.287 -0.234 0.000 1.003 30 K CB 1.502 33.898 32.500 -0.173 0.000 1.009 30 K HN -0.055 nan 8.250 nan 0.000 0.577 31 A N 1.162 123.557 122.820 -0.708 0.000 2.488 31 A HA 0.291 4.611 4.320 -0.000 0.000 0.249 31 A C -0.501 176.245 177.584 -1.397 0.000 1.083 31 A CA 0.373 51.555 52.037 -1.426 0.000 0.768 31 A CB -0.289 17.410 19.000 -2.168 0.000 1.017 31 A HN 0.220 nan 8.150 nan 0.000 0.496 32 F N 2.237 121.322 119.950 -1.442 0.000 2.739 32 F HA 0.188 4.715 4.527 -0.000 0.000 0.345 32 F C 1.232 176.765 175.800 -0.445 0.000 1.373 32 F CA -0.065 57.433 58.000 -0.837 0.000 1.160 32 F CB 0.411 38.960 39.000 -0.752 0.000 1.137 32 F HN 0.606 nan 8.300 nan 0.000 0.524 33 S N -0.304 115.299 115.700 -0.162 0.000 2.580 33 S HA 0.158 4.627 4.470 -0.000 0.000 0.266 33 S C -1.588 173.039 174.600 0.045 0.000 1.354 33 S CA -0.919 57.301 58.200 0.034 0.000 1.008 33 S CB 0.862 64.071 63.200 0.016 0.000 0.898 33 S HN 0.093 nan 8.310 nan 0.000 0.555 34 P HA -0.112 nan 4.420 nan 0.000 0.217 34 P C 0.961 178.296 177.300 0.059 0.000 1.148 34 P CA 1.343 64.483 63.100 0.067 0.000 0.828 34 P CB -0.091 31.645 31.700 0.062 0.000 0.783 35 E N -0.809 119.416 120.200 0.041 0.000 2.265 35 E HA -0.111 4.239 4.350 -0.000 0.000 0.196 35 E C 1.932 178.561 176.600 0.048 0.000 0.996 35 E CA 0.453 56.874 56.400 0.035 0.000 0.832 35 E CB -1.108 28.601 29.700 0.014 0.000 0.756 35 E HN 0.025 nan 8.360 nan 0.000 0.491 36 V N 0.442 120.381 119.914 0.041 0.000 2.594 36 V HA -0.229 3.891 4.120 -0.000 0.000 0.253 36 V C 1.715 177.935 176.094 0.209 0.000 1.069 36 V CA 1.373 63.726 62.300 0.088 0.000 1.082 36 V CB -0.170 31.668 31.823 0.025 0.000 0.680 36 V HN 0.293 nan 8.190 nan 0.000 0.469 37 I N 0.309 120.980 120.570 0.168 0.000 2.193 37 I HA -0.078 4.091 4.170 -0.000 0.000 0.240 37 I C -0.083 176.159 176.117 0.209 0.000 1.084 37 I CA 1.295 62.718 61.300 0.203 0.000 1.365 37 I CB -1.560 36.522 38.000 0.137 0.000 1.064 37 I HN 0.343 nan 8.210 nan 0.000 0.410 38 P HA -0.181 nan 4.420 nan 0.000 0.216 38 P C 1.752 179.113 177.300 0.102 0.000 1.150 38 P CA 1.539 64.697 63.100 0.097 0.000 0.843 38 P CB -0.095 31.645 31.700 0.067 0.000 0.787 39 M N -2.256 117.434 119.600 0.150 0.000 2.156 39 M HA -0.063 4.417 4.480 -0.000 0.000 0.264 39 M C 2.096 178.524 176.300 0.214 0.000 1.067 39 M CA 1.395 56.797 55.300 0.170 0.000 1.131 39 M CB -1.862 30.856 32.600 0.197 0.000 1.368 39 M HN -0.056 nan 8.290 nan 0.000 0.416 40 F N 1.180 121.229 119.950 0.165 0.000 2.102 40 F HA -0.152 4.374 4.527 -0.001 0.000 0.298 40 F C 2.429 178.159 175.800 -0.117 0.000 1.105 40 F CA 1.623 59.611 58.000 -0.020 0.000 1.239 40 F CB -0.559 38.440 39.000 -0.002 0.000 0.991 40 F HN 0.079 nan 8.300 nan 0.000 0.474 41 S N 0.566 116.175 115.700 -0.150 0.000 2.365 41 S HA -0.266 4.204 4.470 -0.000 0.000 0.225 41 S C 2.305 176.732 174.600 -0.288 0.000 1.039 41 S CA 1.476 59.521 58.200 -0.258 0.000 1.033 41 S CB -1.000 62.181 63.200 -0.032 0.000 0.887 41 S HN 0.594 nan 8.310 nan 0.000 0.447 42 A N 0.980 123.700 122.820 -0.167 0.000 1.872 42 A HA 0.079 4.399 4.320 -0.000 0.000 0.214 42 A C 2.113 179.587 177.584 -0.184 0.000 1.187 42 A CA 1.054 53.010 52.037 -0.134 0.000 0.614 42 A CB -0.697 18.268 19.000 -0.057 0.000 0.826 42 A HN 0.451 nan 8.150 nan 0.000 0.442 43 L N 0.708 121.814 121.223 -0.195 0.000 2.201 43 L HA -0.124 4.215 4.340 -0.000 0.000 0.212 43 L C 2.459 179.131 176.870 -0.330 0.000 1.105 43 L CA 1.379 56.106 54.840 -0.189 0.000 0.775 43 L CB -0.267 41.753 42.059 -0.065 0.000 0.913 43 L HN 0.576 nan 8.230 nan 0.000 0.440 44 S N -1.570 113.791 115.700 -0.565 0.000 2.631 44 S HA -0.040 4.430 4.470 -0.000 0.000 0.217 44 S C 0.722 175.092 174.600 -0.383 0.000 0.958 44 S CA -0.397 57.448 58.200 -0.591 0.000 0.920 44 S CB -0.396 62.188 63.200 -1.026 0.000 0.776 44 S HN 0.373 nan 8.310 nan 0.000 0.517 45 E N 1.443 121.471 120.200 -0.287 0.000 2.558 45 E HA 0.188 4.537 4.350 -0.000 0.000 0.255 45 E C 1.180 177.690 176.600 -0.149 0.000 0.968 45 E CA 0.960 57.247 56.400 -0.188 0.000 0.939 45 E CB -0.342 29.277 29.700 -0.135 0.000 0.921 45 E HN 0.599 nan 8.360 nan 0.000 0.477 46 G N 2.634 111.361 108.800 -0.122 0.000 2.184 46 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.264 46 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.264 46 G C 0.289 175.143 174.900 -0.077 0.000 0.975 46 G CA 0.250 45.298 45.100 -0.086 0.000 0.642 46 G HN 0.880 nan 8.290 nan 0.000 0.536 47 A N 0.431 123.187 122.820 -0.107 0.000 2.371 47 A HA 0.730 5.050 4.320 -0.000 0.000 0.257 47 A C 1.034 178.604 177.584 -0.024 0.000 1.089 47 A CA 1.021 53.013 52.037 -0.076 0.000 0.794 47 A CB 0.287 19.203 19.000 -0.140 0.000 1.029 47 A HN 1.696 nan 8.150 nan 0.000 0.488 48 T N 0.018 114.596 114.554 0.040 0.000 2.816 48 T HA 0.397 4.746 4.350 -0.000 0.000 0.282 48 T C -1.940 172.804 174.700 0.073 0.000 0.993 48 T CA -1.303 60.833 62.100 0.059 0.000 0.994 48 T CB 0.556 69.473 68.868 0.083 0.000 1.025 48 T HN 0.315 nan 8.240 nan 0.000 0.529 49 P HA -0.185 nan 4.420 nan 0.000 0.216 49 P C 1.767 179.173 177.300 0.175 0.000 1.154 49 P CA 1.281 64.517 63.100 0.226 0.000 0.865 49 P CB 0.020 31.770 31.700 0.082 0.000 0.789 50 Q N -0.311 119.531 119.800 0.071 0.000 2.061 50 Q HA -0.215 4.125 4.340 -0.000 0.000 0.204 50 Q C 1.552 177.591 176.000 0.066 0.000 0.984 50 Q CA 1.825 57.650 55.803 0.036 0.000 0.846 50 Q CB -0.482 28.210 28.738 -0.078 0.000 0.902 50 Q HN 0.190 nan 8.270 nan 0.000 0.421 51 D N 0.477 120.925 120.400 0.080 0.000 2.117 51 D HA -0.155 4.485 4.640 -0.000 0.000 0.197 51 D C 2.066 178.369 176.300 0.005 0.000 0.987 51 D CA 0.980 55.019 54.000 0.064 0.000 0.829 51 D CB -0.199 40.634 40.800 0.055 0.000 0.961 51 D HN 0.334 nan 8.370 nan 0.000 0.460 52 L N 0.675 121.896 121.223 -0.003 0.000 2.042 52 L HA -0.194 4.145 4.340 -0.000 0.000 0.210 52 L C 1.990 178.850 176.870 -0.017 0.000 1.076 52 L CA 1.213 56.007 54.840 -0.077 0.000 0.749 52 L CB -0.540 41.385 42.059 -0.224 0.000 0.893 52 L HN 0.022 nan 8.230 nan 0.000 0.432 53 N N -1.167 117.594 118.700 0.102 0.000 2.223 53 N HA -0.152 4.588 4.740 -0.000 0.000 0.185 53 N C 1.657 177.226 175.510 0.098 0.000 1.016 53 N CA 1.518 54.646 53.050 0.129 0.000 0.863 53 N CB -0.049 38.538 38.487 0.166 0.000 0.983 53 N HN 0.251 nan 8.380 nan 0.000 0.429 54 T N 1.024 115.626 114.554 0.081 0.000 2.737 54 T HA -0.084 4.266 4.350 -0.000 0.000 0.265 54 T C 1.913 176.683 174.700 0.117 0.000 1.038 54 T CA 1.031 63.185 62.100 0.091 0.000 1.144 54 T CB -0.137 68.778 68.868 0.079 0.000 0.866 54 T HN 0.215 nan 8.240 nan 0.000 0.434 55 M N 0.544 120.176 119.600 0.054 0.000 2.108 55 M HA -0.037 4.442 4.480 -0.000 0.000 0.261 55 M C 2.213 178.688 176.300 0.293 0.000 1.066 55 M CA 1.625 56.951 55.300 0.043 0.000 1.107 55 M CB -0.665 31.711 32.600 -0.374 0.000 1.356 55 M HN 0.185 nan 8.290 nan 0.000 0.406 56 L N -0.254 121.073 121.223 0.173 0.000 2.093 56 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 56 L C 1.434 178.437 176.870 0.222 0.000 1.085 56 L CA 1.317 56.281 54.840 0.206 0.000 0.755 56 L CB -0.656 41.463 42.059 0.099 0.000 0.904 56 L HN 0.386 nan 8.230 nan 0.000 0.435 57 N N -1.222 117.586 118.700 0.180 0.000 2.461 57 N HA -0.081 4.658 4.740 -0.000 0.000 0.188 57 N C 1.342 176.947 175.510 0.157 0.000 1.134 57 N CA 0.837 53.977 53.050 0.151 0.000 0.878 57 N CB 0.222 38.778 38.487 0.116 0.000 0.972 57 N HN 0.348 nan 8.380 nan 0.000 0.456 58 T N -2.964 111.716 114.554 0.210 0.000 3.081 58 T HA 0.127 4.477 4.350 -0.000 0.000 0.250 58 T C 0.650 175.432 174.700 0.136 0.000 1.100 58 T CA -0.186 62.019 62.100 0.175 0.000 1.038 58 T CB -0.124 68.874 68.868 0.216 0.000 0.962 58 T HN -0.210 nan 8.240 nan 0.000 0.516 59 V N 2.497 122.520 119.914 0.182 0.000 2.450 59 V HA 0.515 4.635 4.120 -0.000 0.000 0.281 59 V C 1.124 177.293 176.094 0.126 0.000 1.019 59 V CA -0.284 62.097 62.300 0.134 0.000 1.062 59 V CB 0.136 32.117 31.823 0.262 0.000 0.979 59 V HN 0.591 nan 8.190 nan 0.000 0.477 60 G N 3.132 111.978 108.800 0.076 0.000 2.389 60 G HA2 0.664 4.624 3.960 -0.000 0.000 0.328 60 G HA3 0.664 4.624 3.960 -0.000 0.000 0.328 60 G C 0.287 175.231 174.900 0.073 0.000 1.133 60 G CA 0.239 45.377 45.100 0.063 0.000 0.891 60 G HN 1.376 nan 8.290 nan 0.000 0.485 61 G N 0.860 109.666 108.800 0.010 0.000 2.598 61 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.244 61 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.244 61 G C 0.384 175.286 174.900 0.004 0.000 1.302 61 G CA 0.133 45.161 45.100 -0.121 0.000 0.903 61 G HN 1.871 nan 8.290 nan 0.000 0.575 62 H N -0.623 118.539 119.070 0.153 0.000 2.594 62 H HA -0.191 4.365 4.556 -0.000 0.000 0.316 62 H C 1.899 177.346 175.328 0.199 0.000 1.107 62 H CA 1.482 57.688 56.048 0.263 0.000 1.133 62 H CB -1.393 28.627 29.762 0.430 0.000 1.459 62 H HN 0.698 nan 8.280 nan 0.000 0.411 63 Q N 0.026 119.926 119.800 0.167 0.000 2.096 63 Q HA -0.083 4.257 4.340 -0.000 0.000 0.204 63 Q C 2.558 178.625 176.000 0.112 0.000 0.982 63 Q CA 1.723 57.598 55.803 0.120 0.000 0.850 63 Q CB 0.079 28.858 28.738 0.068 0.000 0.901 63 Q HN 0.642 nan 8.270 nan 0.000 0.422 64 A N 0.760 123.648 122.820 0.113 0.000 1.902 64 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 64 A C 2.249 179.884 177.584 0.086 0.000 1.181 64 A CA 1.568 53.655 52.037 0.083 0.000 0.623 64 A CB -0.775 18.264 19.000 0.064 0.000 0.818 64 A HN 0.418 nan 8.150 nan 0.000 0.443 65 A N -1.071 121.841 122.820 0.152 0.000 1.933 65 A HA -0.090 4.229 4.320 -0.000 0.000 0.218 65 A C 2.138 179.690 177.584 -0.054 0.000 1.175 65 A CA 1.938 54.017 52.037 0.069 0.000 0.628 65 A CB -0.441 18.656 19.000 0.161 0.000 0.814 65 A HN 0.411 nan 8.150 nan 0.000 0.444 66 M N -1.022 118.596 119.600 0.029 0.000 2.132 66 M HA -0.114 4.366 4.480 -0.000 0.000 0.263 66 M C 2.222 178.527 176.300 0.007 0.000 1.065 66 M CA 1.752 57.059 55.300 0.011 0.000 1.122 66 M CB -1.272 31.388 32.600 0.100 0.000 1.365 66 M HN 0.564 nan 8.290 nan 0.000 0.411 67 Q N 0.441 120.257 119.800 0.026 0.000 2.096 67 Q HA -0.077 4.263 4.340 -0.000 0.000 0.204 67 Q C 1.983 177.982 176.000 -0.000 0.000 0.982 67 Q CA 1.875 57.689 55.803 0.019 0.000 0.850 67 Q CB -0.292 28.461 28.738 0.025 0.000 0.901 67 Q HN 0.501 nan 8.270 nan 0.000 0.422 68 M N -0.891 118.701 119.600 -0.012 0.000 2.086 68 M HA -0.155 4.325 4.480 -0.000 0.000 0.261 68 M C 1.894 178.167 176.300 -0.044 0.000 1.067 68 M CA 1.076 56.360 55.300 -0.027 0.000 1.116 68 M CB -0.376 32.205 32.600 -0.032 0.000 1.348 68 M HN 0.325 nan 8.290 nan 0.000 0.407 69 L N 1.019 122.194 121.223 -0.080 0.000 2.012 69 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 69 L C 2.364 179.221 176.870 -0.022 0.000 1.073 69 L CA 1.992 56.778 54.840 -0.090 0.000 0.748 69 L CB -0.881 41.077 42.059 -0.169 0.000 0.891 69 L HN 0.237 nan 8.230 nan 0.000 0.431 70 K N -0.461 119.938 120.400 -0.001 0.000 2.063 70 K HA -0.239 4.081 4.320 -0.000 0.000 0.208 70 K C 1.956 178.568 176.600 0.019 0.000 1.048 70 K CA 1.954 58.260 56.287 0.032 0.000 0.928 70 K CB -0.151 32.370 32.500 0.035 0.000 0.713 70 K HN 0.510 nan 8.250 nan 0.000 0.442 71 E N -0.316 119.884 120.200 -0.000 0.000 2.058 71 E HA -0.150 4.200 4.350 -0.000 0.000 0.194 71 E C 1.963 178.547 176.600 -0.026 0.000 0.997 71 E CA 1.964 58.356 56.400 -0.013 0.000 0.801 71 E CB -0.061 29.630 29.700 -0.016 0.000 0.746 71 E HN 0.339 nan 8.360 nan 0.000 0.450 72 T N 0.977 115.517 114.554 -0.023 0.000 2.746 72 T HA -0.138 4.212 4.350 -0.000 0.000 0.267 72 T C 1.908 176.582 174.700 -0.042 0.000 1.039 72 T CA 0.952 63.032 62.100 -0.033 0.000 1.142 72 T CB -0.174 68.684 68.868 -0.018 0.000 0.866 72 T HN 0.107 nan 8.240 nan 0.000 0.444 73 I N 1.524 122.108 120.570 0.024 0.000 2.179 73 I HA -0.189 3.980 4.170 -0.000 0.000 0.242 73 I C 2.347 178.425 176.117 -0.066 0.000 1.088 73 I CA 0.962 62.318 61.300 0.093 0.000 1.357 73 I CB -0.352 37.806 38.000 0.263 0.000 1.051 73 I HN 0.179 nan 8.210 nan 0.000 0.409 74 N N 0.691 119.363 118.700 -0.046 0.000 2.166 74 N HA -0.244 4.496 4.740 -0.000 0.000 0.186 74 N C 1.712 177.138 175.510 -0.141 0.000 1.019 74 N CA 1.347 54.350 53.050 -0.079 0.000 0.856 74 N CB -0.437 38.028 38.487 -0.036 0.000 0.993 74 N HN 0.490 nan 8.380 nan 0.000 0.426 75 E N 1.082 121.198 120.200 -0.140 0.000 2.051 75 E HA -0.187 4.163 4.350 -0.000 0.000 0.192 75 E C 1.243 177.679 176.600 -0.272 0.000 0.991 75 E CA 1.015 57.320 56.400 -0.159 0.000 0.799 75 E CB 0.136 29.769 29.700 -0.113 0.000 0.748 75 E HN 0.169 nan 8.360 nan 0.000 0.449 76 E N 0.415 120.348 120.200 -0.446 0.000 2.110 76 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 76 E C 1.987 177.948 176.600 -1.065 0.000 0.988 76 E CA 1.083 56.968 56.400 -0.858 0.000 0.804 76 E CB -0.393 28.399 29.700 -1.512 0.000 0.745 76 E HN 0.427 nan 8.360 nan 0.000 0.458 77 A N 1.526 123.779 122.820 -0.944 0.000 1.877 77 A HA -0.098 4.221 4.320 -0.000 0.000 0.216 77 A C 2.440 179.919 177.584 -0.176 0.000 1.186 77 A CA 2.230 53.930 52.037 -0.561 0.000 0.620 77 A CB -0.654 18.201 19.000 -0.242 0.000 0.822 77 A HN 0.275 nan 8.150 nan 0.000 0.443 78 A N -0.642 122.085 122.820 -0.155 0.000 1.933 78 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 78 A C 1.953 179.516 177.584 -0.036 0.000 1.175 78 A CA 1.649 53.648 52.037 -0.063 0.000 0.628 78 A CB -0.408 18.553 19.000 -0.066 0.000 0.814 78 A HN 0.466 nan 8.150 nan 0.000 0.444 79 E N -0.903 119.251 120.200 -0.077 0.000 2.106 79 E HA -0.185 4.165 4.350 -0.000 0.000 0.192 79 E C 1.819 178.450 176.600 0.052 0.000 0.984 79 E CA 0.712 57.089 56.400 -0.038 0.000 0.806 79 E CB -0.448 29.207 29.700 -0.075 0.000 0.750 79 E HN 0.871 nan 8.360 nan 0.000 0.458 80 W N 2.381 123.638 121.300 -0.073 0.000 2.318 80 W HA -0.254 4.406 4.660 -0.000 0.000 0.313 80 W C 1.100 177.724 176.519 0.176 0.000 1.221 80 W CA 1.913 59.327 57.345 0.114 0.000 1.266 80 W CB -0.145 29.378 29.460 0.104 0.000 1.150 80 W HN 0.045 nan 8.180 nan 0.000 0.496 81 D N -0.421 120.110 120.400 0.219 0.000 2.117 81 D HA -0.186 4.454 4.640 -0.000 0.000 0.197 81 D C 2.234 178.539 176.300 0.010 0.000 0.987 81 D CA 1.594 55.669 54.000 0.124 0.000 0.829 81 D CB -0.577 40.285 40.800 0.103 0.000 0.961 81 D HN 0.179 nan 8.370 nan 0.000 0.460 82 R N 0.046 120.538 120.500 -0.015 0.000 2.096 82 R HA 0.014 4.354 4.340 -0.000 0.000 0.235 82 R C 2.058 178.284 176.300 -0.123 0.000 1.127 82 R CA 0.703 56.769 56.100 -0.057 0.000 0.968 82 R CB -0.085 30.184 30.300 -0.051 0.000 0.861 82 R HN 0.195 nan 8.270 nan 0.000 0.440 83 L N -0.631 120.486 121.223 -0.176 0.000 2.558 83 L HA 0.031 4.370 4.340 -0.000 0.000 0.225 83 L C 0.027 176.489 176.870 -0.681 0.000 1.128 83 L CA 0.377 54.995 54.840 -0.369 0.000 0.868 83 L CB 0.128 41.953 42.059 -0.390 0.000 1.006 83 L HN 0.214 nan 8.230 nan 0.000 0.454 84 H N -1.233 117.600 119.070 -0.396 0.000 2.348 84 H HA 0.280 4.836 4.556 -0.000 0.000 0.232 84 H C -2.410 172.785 175.328 -0.221 0.000 1.419 84 H CA -1.920 53.897 56.048 -0.386 0.000 1.416 84 H CB 0.109 29.490 29.762 -0.635 0.000 1.510 84 H HN -0.068 nan 8.280 nan 0.000 0.507 85 P HA 0.056 nan 4.420 nan 0.000 0.268 85 P C -0.322 176.911 177.300 -0.113 0.000 1.205 85 P CA -0.303 62.741 63.100 -0.094 0.000 0.771 85 P CB 1.172 32.807 31.700 -0.109 0.000 0.858 86 V N 0.154 120.007 119.914 -0.102 0.000 3.141 86 V HA 0.538 4.658 4.120 -0.000 0.000 0.312 86 V C -0.263 175.748 176.094 -0.138 0.000 1.157 86 V CA -0.898 61.317 62.300 -0.142 0.000 1.041 86 V CB 1.620 33.423 31.823 -0.034 0.000 1.071 86 V HN 0.442 nan 8.190 nan 0.000 0.441 87 H N 1.074 120.157 119.070 0.021 0.000 2.660 87 H HA 0.512 5.068 4.556 -0.000 0.000 0.374 87 H C 1.437 176.780 175.328 0.024 0.000 1.291 87 H CA 0.373 56.432 56.048 0.020 0.000 1.437 87 H CB 1.555 31.329 29.762 0.020 0.000 1.509 87 H HN 0.980 nan 8.280 nan 0.000 0.614 88 A N 1.731 124.646 122.820 0.159 0.000 1.902 88 A HA 0.022 4.342 4.320 -0.000 0.000 0.217 88 A C 1.390 179.024 177.584 0.084 0.000 1.181 88 A CA 1.660 53.752 52.037 0.091 0.000 0.623 88 A CB -0.488 18.550 19.000 0.063 0.000 0.818 88 A HN 0.713 nan 8.150 nan 0.000 0.443 89 G N -1.646 107.209 108.800 0.091 0.000 2.816 89 G HA2 0.550 4.509 3.960 -0.000 0.000 0.288 89 G HA3 0.550 4.509 3.960 -0.000 0.000 0.288 89 G C -3.015 171.944 174.900 0.098 0.000 1.334 89 G CA -1.301 43.846 45.100 0.079 0.000 0.978 89 G HN 0.079 nan 8.290 nan 0.000 0.493 90 P HA 0.209 nan 4.420 nan 0.000 0.271 90 P C 0.788 178.126 177.300 0.063 0.000 1.216 90 P CA -0.233 62.918 63.100 0.086 0.000 0.771 90 P CB 1.429 33.172 31.700 0.073 0.000 0.864 91 I N 0.231 120.839 120.570 0.063 0.000 2.286 91 I HA -0.091 4.079 4.170 -0.000 0.000 0.245 91 I C 1.252 177.382 176.117 0.022 0.000 1.104 91 I CA 1.194 62.508 61.300 0.024 0.000 1.397 91 I CB -0.339 37.666 38.000 0.009 0.000 1.072 91 I HN 0.322 nan 8.210 nan 0.000 0.417 92 E N 1.893 122.113 120.200 0.034 0.000 2.313 92 E HA 0.274 4.624 4.350 -0.000 0.000 0.272 92 E C -2.235 174.382 176.600 0.029 0.000 1.038 92 E CA -2.035 54.383 56.400 0.029 0.000 0.863 92 E CB 0.550 30.270 29.700 0.033 0.000 1.060 92 E HN -0.011 nan 8.360 nan 0.000 0.402 93 P HA 0.108 nan 4.420 nan 0.000 0.276 93 P C 0.595 177.907 177.300 0.020 0.000 1.235 93 P CA 0.323 63.435 63.100 0.020 0.000 0.772 93 P CB 0.591 32.299 31.700 0.014 0.000 0.871 94 G N 1.560 110.371 108.800 0.019 0.000 2.179 94 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.260 94 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.260 94 G C 0.287 175.201 174.900 0.023 0.000 0.977 94 G CA -0.345 44.764 45.100 0.015 0.000 0.641 94 G HN 0.592 nan 8.290 nan 0.000 0.533 95 Q N -0.235 119.587 119.800 0.037 0.000 2.315 95 Q HA 0.257 4.597 4.340 -0.000 0.000 0.289 95 Q C 0.992 177.026 176.000 0.055 0.000 1.044 95 Q CA 0.127 55.962 55.803 0.054 0.000 0.920 95 Q CB 0.384 29.160 28.738 0.065 0.000 1.214 95 Q HN 0.549 nan 8.270 nan 0.000 0.392 96 M N 5.428 125.064 119.600 0.061 0.000 2.435 96 M HA -0.005 4.475 4.480 -0.000 0.000 0.338 96 M C 0.319 176.699 176.300 0.134 0.000 1.628 96 M CA 0.189 55.525 55.300 0.061 0.000 1.215 96 M CB 0.062 32.681 32.600 0.032 0.000 1.905 96 M HN 0.436 nan 8.290 nan 0.000 0.457 97 R N 4.343 124.945 120.500 0.171 0.000 2.698 97 R HA 0.081 4.420 4.340 -0.000 0.000 0.266 97 R C -0.763 175.730 176.300 0.322 0.000 1.026 97 R CA -0.250 55.978 56.100 0.214 0.000 1.102 97 R CB 0.329 30.747 30.300 0.197 0.000 0.978 97 R HN 0.525 nan 8.270 nan 0.000 0.436 98 E N 3.483 123.773 120.200 0.150 0.000 2.384 98 E HA 0.124 4.474 4.350 -0.000 0.000 0.266 98 E C -1.877 174.639 176.600 -0.139 0.000 1.012 98 E CA -1.650 54.749 56.400 -0.000 0.000 0.901 98 E CB 0.561 30.257 29.700 -0.006 0.000 0.967 98 E HN 0.542 nan 8.360 nan 0.000 0.435 99 P HA 0.087 nan 4.420 nan 0.000 0.271 99 P C -0.085 177.047 177.300 -0.280 0.000 1.218 99 P CA -0.121 62.450 63.100 -0.881 0.000 0.780 99 P CB 0.896 31.612 31.700 -1.640 0.000 0.901 100 R N 1.180 121.591 120.500 -0.148 0.000 2.606 100 R HA 0.337 4.677 4.340 -0.000 0.000 0.249 100 R C 1.972 178.237 176.300 -0.058 0.000 1.127 100 R CA -0.408 55.704 56.100 0.019 0.000 1.133 100 R CB -0.536 29.795 30.300 0.051 0.000 1.243 100 R HN 0.580 nan 8.270 nan 0.000 0.558 101 G N 0.206 109.062 108.800 0.092 0.000 2.440 101 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.218 101 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.218 101 G C 1.375 176.281 174.900 0.010 0.000 1.154 101 G CA 1.300 46.448 45.100 0.079 0.000 0.767 101 G HN 0.619 nan 8.290 nan 0.000 0.552 102 S N 0.698 116.389 115.700 -0.014 0.000 2.419 102 S HA -0.109 4.360 4.470 -0.000 0.000 0.233 102 S C 1.741 176.299 174.600 -0.069 0.000 1.016 102 S CA 1.679 59.857 58.200 -0.037 0.000 0.974 102 S CB -0.225 62.969 63.200 -0.010 0.000 0.786 102 S HN 0.355 nan 8.310 nan 0.000 0.492 103 D N 1.812 122.164 120.400 -0.079 0.000 2.123 103 D HA 0.059 4.698 4.640 -0.000 0.000 0.200 103 D C 1.971 178.168 176.300 -0.171 0.000 0.976 103 D CA 1.116 55.084 54.000 -0.053 0.000 0.831 103 D CB -0.324 40.447 40.800 -0.049 0.000 0.974 103 D HN 0.454 nan 8.370 nan 0.000 0.469 104 I N 1.369 121.723 120.570 -0.360 0.000 2.286 104 I HA -0.212 3.958 4.170 -0.000 0.000 0.248 104 I C 2.284 177.979 176.117 -0.704 0.000 1.115 104 I CA 0.915 61.878 61.300 -0.563 0.000 1.392 104 I CB -0.149 37.317 38.000 -0.891 0.000 1.065 104 I HN -0.098 nan 8.210 nan 0.000 0.418 105 A N 0.192 122.616 122.820 -0.659 0.000 2.235 105 A HA 0.218 4.537 4.320 -0.000 0.000 0.208 105 A C 1.929 179.181 177.584 -0.554 0.000 1.172 105 A CA 0.885 52.273 52.037 -1.081 0.000 0.786 105 A CB -0.719 18.006 19.000 -0.458 0.000 0.804 105 A HN 0.599 nan 8.150 nan 0.000 0.479 106 G N -1.291 107.342 108.800 -0.278 0.000 2.179 106 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.260 106 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.260 106 G C 1.181 176.061 174.900 -0.033 0.000 0.977 106 G CA 1.478 46.529 45.100 -0.081 0.000 0.641 106 G HN 1.336 nan 8.290 nan 0.000 0.533 107 T N -1.912 112.613 114.554 -0.048 0.000 3.014 107 T HA 0.113 4.463 4.350 -0.000 0.000 0.263 107 T C 2.181 176.883 174.700 0.003 0.000 1.078 107 T CA 2.345 64.439 62.100 -0.009 0.000 1.135 107 T CB -0.265 68.600 68.868 -0.005 0.000 0.895 107 T HN 1.019 nan 8.240 nan 0.000 0.480 108 T N -0.232 114.326 114.554 0.007 0.000 3.044 108 T HA 0.354 4.704 4.350 -0.000 0.000 0.260 108 T C 0.663 175.393 174.700 0.051 0.000 1.019 108 T CA -0.017 62.100 62.100 0.027 0.000 0.921 108 T CB 0.012 68.899 68.868 0.033 0.000 1.053 108 T HN 0.493 nan 8.240 nan 0.000 0.533 109 S N 1.898 117.634 115.700 0.061 0.000 2.549 109 S HA 0.624 5.093 4.470 -0.000 0.000 0.297 109 S C 0.170 174.777 174.600 0.010 0.000 1.115 109 S CA -0.643 57.614 58.200 0.095 0.000 1.059 109 S CB 1.349 64.699 63.200 0.251 0.000 1.046 109 S HN 0.473 nan 8.310 nan 0.000 0.506 110 T N 0.274 114.799 114.554 -0.048 0.000 2.868 110 T HA 0.282 4.631 4.350 -0.000 0.000 0.292 110 T C 1.115 175.747 174.700 -0.113 0.000 1.028 110 T CA -0.729 61.321 62.100 -0.083 0.000 1.059 110 T CB 0.485 69.293 68.868 -0.099 0.000 0.991 110 T HN 0.517 nan 8.240 nan 0.000 0.531 111 L N 1.019 122.168 121.223 -0.123 0.000 2.043 111 L HA -0.094 4.246 4.340 -0.000 0.000 0.212 111 L C 2.782 179.563 176.870 -0.148 0.000 1.075 111 L CA 2.069 56.814 54.840 -0.158 0.000 0.752 111 L CB -1.222 40.702 42.059 -0.224 0.000 0.891 111 L HN 0.934 nan 8.230 nan 0.000 0.432 112 Q N -0.101 119.612 119.800 -0.145 0.000 2.124 112 Q HA -0.224 4.116 4.340 -0.000 0.000 0.202 112 Q C 2.083 177.922 176.000 -0.268 0.000 0.977 112 Q CA 2.098 57.806 55.803 -0.158 0.000 0.850 112 Q CB -0.178 28.480 28.738 -0.132 0.000 0.901 112 Q HN 0.662 nan 8.270 nan 0.000 0.429 113 E N -0.405 119.574 120.200 -0.368 0.000 2.072 113 E HA -0.211 4.139 4.350 -0.000 0.000 0.191 113 E C 2.132 178.204 176.600 -0.881 0.000 0.985 113 E CA 1.135 57.076 56.400 -0.764 0.000 0.801 113 E CB -0.053 29.139 29.700 -0.846 0.000 0.750 113 E HN 0.513 nan 8.360 nan 0.000 0.452 114 Q N 0.311 119.901 119.800 -0.350 0.000 2.061 114 Q HA -0.191 4.148 4.340 -0.000 0.000 0.204 114 Q C 2.233 178.225 176.000 -0.013 0.000 0.984 114 Q CA 1.171 56.971 55.803 -0.004 0.000 0.846 114 Q CB -0.094 28.666 28.738 0.037 0.000 0.902 114 Q HN 0.294 nan 8.270 nan 0.000 0.421 115 I N 0.310 120.833 120.570 -0.077 0.000 2.315 115 I HA -0.136 4.033 4.170 -0.000 0.000 0.248 115 I C 2.295 178.382 176.117 -0.050 0.000 1.117 115 I CA 1.497 62.779 61.300 -0.031 0.000 1.404 115 I CB -1.674 36.310 38.000 -0.028 0.000 1.071 115 I HN 0.267 nan 8.210 nan 0.000 0.419 116 G N 0.255 108.950 108.800 -0.176 0.000 2.402 116 G HA2 -0.207 3.752 3.960 -0.000 0.000 0.216 116 G HA3 -0.207 3.752 3.960 -0.000 0.000 0.216 116 G C 1.439 176.295 174.900 -0.074 0.000 1.162 116 G CA 0.139 45.130 45.100 -0.182 0.000 0.777 116 G HN 0.240 nan 8.290 nan 0.000 0.539 117 W N 0.740 122.033 121.300 -0.012 0.000 2.354 117 W HA 0.051 4.711 4.660 -0.001 0.000 0.315 117 W C 2.766 179.295 176.519 0.017 0.000 1.206 117 W CA 0.739 58.067 57.345 -0.028 0.000 1.290 117 W CB -1.107 28.309 29.460 -0.074 0.000 1.152 117 W HN 0.213 nan 8.180 nan 0.000 0.489 118 M N -0.076 119.657 119.600 0.221 0.000 2.267 118 M HA -0.142 4.337 4.480 -0.000 0.000 0.263 118 M C 1.624 177.988 176.300 0.108 0.000 1.063 118 M CA 2.313 57.691 55.300 0.130 0.000 1.090 118 M CB -0.666 31.982 32.600 0.080 0.000 1.392 118 M HN -0.041 nan 8.290 nan 0.000 0.422 119 T N -4.058 110.561 114.554 0.107 0.000 3.092 119 T HA 0.102 4.451 4.350 -0.000 0.000 0.258 119 T C 0.450 175.214 174.700 0.108 0.000 1.031 119 T CA -0.442 61.705 62.100 0.079 0.000 0.925 119 T CB -0.358 68.534 68.868 0.040 0.000 1.036 119 T HN 0.334 nan 8.240 nan 0.000 0.544 120 H N 2.145 121.251 119.070 0.059 0.000 2.745 120 H HA 0.258 4.813 4.556 -0.001 0.000 0.373 120 H C -0.500 174.860 175.328 0.054 0.000 1.226 120 H CA 0.275 56.362 56.048 0.065 0.000 1.435 120 H CB 0.701 30.534 29.762 0.118 0.000 1.461 120 H HN 0.225 nan 8.280 nan 0.000 0.616 121 N N 3.712 122.115 118.700 -0.495 0.000 2.518 121 N HA 0.250 4.990 4.740 -0.000 0.000 0.254 121 N C -2.648 172.718 175.510 -0.240 0.000 0.979 121 N CA -1.499 51.395 53.050 -0.260 0.000 0.930 121 N CB 0.990 39.358 38.487 -0.199 0.000 1.152 121 N HN 0.370 nan 8.380 nan 0.000 0.505 122 P HA 0.469 nan 4.420 nan 0.000 0.278 122 P C -2.833 174.592 177.300 0.207 0.000 1.258 122 P CA -1.583 61.569 63.100 0.088 0.000 0.811 122 P CB -0.020 31.738 31.700 0.096 0.000 1.063 123 P HA 0.173 nan 4.420 nan 0.000 0.268 123 P C -0.403 176.993 177.300 0.161 0.000 1.205 123 P CA 0.390 63.590 63.100 0.166 0.000 0.771 123 P CB 0.159 31.915 31.700 0.093 0.000 0.858 124 I N 5.513 126.182 120.570 0.165 0.000 2.310 124 I HA 0.203 4.372 4.170 -0.000 0.000 0.287 124 I C -1.841 174.292 176.117 0.027 0.000 1.073 124 I CA -2.070 59.270 61.300 0.067 0.000 1.216 124 I CB 1.082 39.077 38.000 -0.009 0.000 1.415 124 I HN 0.135 nan 8.210 nan 0.000 0.480 125 P HA 0.023 nan 4.420 nan 0.000 0.237 125 P C 1.169 178.391 177.300 -0.130 0.000 1.788 125 P CA -0.117 62.961 63.100 -0.036 0.000 1.061 125 P CB 0.258 31.942 31.700 -0.028 0.000 1.967 126 V N 0.582 120.418 119.914 -0.130 0.000 2.594 126 V HA -0.078 4.042 4.120 -0.000 0.000 0.253 126 V C 2.274 178.241 176.094 -0.212 0.000 1.069 126 V CA 2.062 64.204 62.300 -0.264 0.000 1.082 126 V CB -1.955 29.741 31.823 -0.212 0.000 0.680 126 V HN 0.295 nan 8.190 nan 0.000 0.469 127 G N -0.018 108.724 108.800 -0.096 0.000 2.418 127 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.217 127 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.217 127 G C 1.512 176.335 174.900 -0.129 0.000 1.158 127 G CA 0.816 45.871 45.100 -0.075 0.000 0.771 127 G HN 0.526 nan 8.290 nan 0.000 0.545 128 E N 0.409 120.527 120.200 -0.138 0.000 2.106 128 E HA -0.046 4.304 4.350 -0.000 0.000 0.192 128 E C 2.595 179.068 176.600 -0.213 0.000 0.984 128 E CA 0.488 56.804 56.400 -0.140 0.000 0.806 128 E CB -0.129 29.515 29.700 -0.093 0.000 0.750 128 E HN 0.530 nan 8.360 nan 0.000 0.458 129 I N 0.308 120.671 120.570 -0.346 0.000 2.202 129 I HA -0.268 3.902 4.170 -0.000 0.000 0.242 129 I C 2.486 178.061 176.117 -0.903 0.000 1.091 129 I CA 0.858 61.800 61.300 -0.598 0.000 1.368 129 I CB -0.351 37.129 38.000 -0.866 0.000 1.058 129 I HN 0.037 nan 8.210 nan 0.000 0.410 130 Y N 2.321 122.062 120.300 -0.933 0.000 2.128 130 Y HA -0.284 4.266 4.550 -0.000 0.000 0.284 130 Y C 2.452 178.149 175.900 -0.337 0.000 1.154 130 Y CA 1.507 59.152 58.100 -0.758 0.000 1.149 130 Y CB -0.574 37.625 38.460 -0.434 0.000 0.976 130 Y HN 0.057 nan 8.280 nan 0.000 0.505 131 K N -0.297 120.010 120.400 -0.154 0.000 2.113 131 K HA -0.256 4.063 4.320 -0.000 0.000 0.208 131 K C 2.379 179.000 176.600 0.035 0.000 1.047 131 K CA 1.753 58.019 56.287 -0.035 0.000 0.928 131 K CB -0.222 32.238 32.500 -0.066 0.000 0.716 131 K HN 0.234 nan 8.250 nan 0.000 0.446 132 R N 0.006 120.482 120.500 -0.041 0.000 2.075 132 R HA -0.147 4.192 4.340 -0.000 0.000 0.232 132 R C 1.800 178.235 176.300 0.223 0.000 1.126 132 R CA 1.540 57.682 56.100 0.069 0.000 0.963 132 R CB -0.089 30.247 30.300 0.060 0.000 0.858 132 R HN 0.243 nan 8.270 nan 0.000 0.435 133 W N 0.848 122.196 121.300 0.081 0.000 2.338 133 W HA -0.111 4.549 4.660 -0.001 0.000 0.304 133 W C 1.994 178.524 176.519 0.018 0.000 1.212 133 W CA 0.424 57.815 57.345 0.078 0.000 1.264 133 W CB -0.982 28.561 29.460 0.137 0.000 1.142 133 W HN 0.138 nan 8.180 nan 0.000 0.512 134 I N -0.078 120.595 120.570 0.173 0.000 2.163 134 I HA -0.323 3.847 4.170 -0.000 0.000 0.243 134 I C 2.317 178.372 176.117 -0.103 0.000 1.085 134 I CA 1.484 62.745 61.300 -0.066 0.000 1.347 134 I CB -0.665 37.159 38.000 -0.293 0.000 1.044 134 I HN -0.172 nan 8.210 nan 0.000 0.408 135 I N -0.138 120.430 120.570 -0.002 0.000 2.286 135 I HA -0.289 3.880 4.170 -0.000 0.000 0.248 135 I C 2.423 178.558 176.117 0.030 0.000 1.115 135 I CA 1.003 62.313 61.300 0.017 0.000 1.392 135 I CB -0.171 37.893 38.000 0.107 0.000 1.065 135 I HN 0.212 nan 8.210 nan 0.000 0.418 136 L N 0.863 122.132 121.223 0.077 0.000 2.042 136 L HA -0.135 4.205 4.340 -0.000 0.000 0.210 136 L C 2.382 179.266 176.870 0.024 0.000 1.076 136 L CA 2.223 57.106 54.840 0.071 0.000 0.749 136 L CB -1.205 40.925 42.059 0.119 0.000 0.893 136 L HN 0.223 nan 8.230 nan 0.000 0.432 137 G N -0.939 107.864 108.800 0.005 0.000 2.418 137 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.217 137 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.217 137 G C 1.612 176.451 174.900 -0.101 0.000 1.158 137 G CA 0.915 45.986 45.100 -0.048 0.000 0.771 137 G HN 0.407 nan 8.290 nan 0.000 0.545 138 L N 0.277 121.418 121.223 -0.136 0.000 2.079 138 L HA -0.138 4.202 4.340 -0.000 0.000 0.210 138 L C 2.663 179.506 176.870 -0.044 0.000 1.081 138 L CA 1.382 56.137 54.840 -0.141 0.000 0.752 138 L CB -0.538 41.444 42.059 -0.127 0.000 0.896 138 L HN 0.230 nan 8.230 nan 0.000 0.433 139 N N -0.295 118.398 118.700 -0.011 0.000 2.223 139 N HA -0.204 4.536 4.740 -0.000 0.000 0.185 139 N C 1.805 177.327 175.510 0.019 0.000 1.016 139 N CA 0.978 54.040 53.050 0.019 0.000 0.863 139 N CB -0.006 38.500 38.487 0.031 0.000 0.983 139 N HN 0.248 nan 8.380 nan 0.000 0.429 140 K N 0.791 121.193 120.400 0.002 0.000 2.031 140 K HA 0.028 4.348 4.320 -0.000 0.000 0.205 140 K C 1.645 178.253 176.600 0.015 0.000 1.049 140 K CA 0.911 57.201 56.287 0.005 0.000 0.939 140 K CB 0.033 32.528 32.500 -0.009 0.000 0.717 140 K HN 0.104 nan 8.250 nan 0.000 0.438 141 I N 1.351 121.918 120.570 -0.006 0.000 2.493 141 I HA -0.207 3.963 4.170 -0.000 0.000 0.254 141 I C 1.952 178.170 176.117 0.168 0.000 1.160 141 I CA 0.644 61.965 61.300 0.036 0.000 1.445 141 I CB -0.138 37.796 38.000 -0.111 0.000 1.086 141 I HN 0.067 nan 8.210 nan 0.000 0.433 142 V N -1.275 118.716 119.914 0.129 0.000 2.828 142 V HA -0.219 3.901 4.120 -0.000 0.000 0.260 142 V C 2.352 178.560 176.094 0.190 0.000 1.101 142 V CA 1.391 63.807 62.300 0.193 0.000 1.123 142 V CB -1.058 30.837 31.823 0.121 0.000 0.704 142 V HN 0.371 nan 8.190 nan 0.000 0.493 143 R N -0.091 120.482 120.500 0.121 0.000 2.148 143 R HA 0.065 4.404 4.340 -0.000 0.000 0.227 143 R C 2.215 178.540 176.300 0.042 0.000 1.103 143 R CA 1.858 58.002 56.100 0.072 0.000 0.983 143 R CB -0.319 30.005 30.300 0.041 0.000 0.874 143 R HN 0.551 nan 8.270 nan 0.000 0.451 144 M N -0.972 118.645 119.600 0.028 0.000 2.557 144 M HA -0.037 4.443 4.480 -0.000 0.000 0.259 144 M C -0.097 175.983 176.300 -0.367 0.000 1.086 144 M CA 1.183 56.372 55.300 -0.185 0.000 1.096 144 M CB 0.121 32.541 32.600 -0.300 0.000 1.424 144 M HN -0.030 nan 8.290 nan 0.000 0.488 145 Y N 0.000 120.341 120.300 0.068 0.000 2.660 145 Y HA 0.000 4.550 4.550 -0.001 0.000 0.201 145 Y CA 0.000 58.142 58.100 0.069 0.000 1.940 145 Y CB 0.000 38.516 38.460 0.093 0.000 1.050 145 Y HN 0.000 nan 8.280 nan 0.000 0.758