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 1m9x_1_C DATA FIRST_RESID 1 DATA SEQUENCE PIVQNLQGQM VHQAISPRTL NAWVKVVEEK AFSPEVIPMF SALSEGATPQ DATA SEQUENCE DLNTMLNTVG GHQAAMQMLK ETINEEAAEW DRLHPVAMAP IAPGQMREPR DATA SEQUENCE GSDIAGTTST LQEQIGWMTH NPPIPVGEIY KRWIILGLNK IVRMYS 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 0.000 177.253 177.300 -0.079 0.000 1.155 1 P CA 0.000 63.060 63.100 -0.067 0.000 0.800 1 P CB 0.000 31.646 31.700 -0.090 0.000 0.726 2 I N 1.076 121.636 120.570 -0.017 0.000 2.412 2 I HA 0.649 4.821 4.170 0.002 0.000 0.296 2 I C 0.238 176.338 176.117 -0.028 0.000 0.987 2 I CA -0.693 60.608 61.300 0.001 0.000 1.180 2 I CB 1.385 39.408 38.000 0.039 0.000 1.340 2 I HN 0.412 nan 8.210 nan 0.000 0.455 3 V N 3.179 123.074 119.914 -0.030 0.000 3.188 3 V HA 0.524 4.646 4.120 0.002 0.000 0.305 3 V C -0.705 175.378 176.094 -0.020 0.000 1.232 3 V CA -0.966 61.315 62.300 -0.031 0.000 1.043 3 V CB 1.993 33.788 31.823 -0.047 0.000 1.068 3 V HN 0.788 nan 8.190 nan 0.000 0.439 4 Q N 2.407 122.196 119.800 -0.018 0.000 2.288 4 Q HA 0.369 4.710 4.340 0.002 0.000 0.254 4 Q C -0.397 175.594 176.000 -0.016 0.000 0.932 4 Q CA -0.393 55.402 55.803 -0.014 0.000 0.902 4 Q CB 1.168 29.899 28.738 -0.012 0.000 1.203 4 Q HN 1.002 nan 8.270 nan 0.000 0.415 5 N N 2.106 120.799 118.700 -0.012 0.000 2.604 5 N HA 0.109 4.850 4.740 0.002 0.000 0.297 5 N C 0.438 175.941 175.510 -0.011 0.000 1.266 5 N CA -0.414 52.628 53.050 -0.013 0.000 0.961 5 N CB 0.227 38.708 38.487 -0.010 0.000 1.166 5 N HN 0.458 nan 8.380 nan 0.000 0.601 6 L N -0.911 120.306 121.223 -0.011 0.000 2.131 6 L HA -0.064 4.278 4.340 0.002 0.000 0.210 6 L C 1.722 178.587 176.870 -0.008 0.000 1.092 6 L CA 1.557 56.391 54.840 -0.010 0.000 0.759 6 L CB -0.912 41.141 42.059 -0.009 0.000 0.903 6 L HN 0.553 nan 8.230 nan 0.000 0.435 7 Q N -0.268 119.527 119.800 -0.008 0.000 2.320 7 Q HA 0.336 4.678 4.340 0.002 0.000 0.201 7 Q C 1.566 177.561 176.000 -0.008 0.000 0.910 7 Q CA 0.680 56.478 55.803 -0.008 0.000 0.946 7 Q CB 0.342 29.076 28.738 -0.008 0.000 1.062 7 Q HN 0.412 nan 8.270 nan 0.000 0.503 8 G N 0.131 108.926 108.800 -0.009 0.000 2.175 8 G HA2 -0.300 3.661 3.960 0.002 0.000 0.244 8 G HA3 -0.300 3.661 3.960 0.002 0.000 0.244 8 G C 0.057 174.952 174.900 -0.009 0.000 0.982 8 G CA 0.243 45.338 45.100 -0.009 0.000 0.641 8 G HN 0.430 nan 8.290 nan 0.000 0.527 9 Q N 0.598 120.393 119.800 -0.008 0.000 2.259 9 Q HA 0.701 5.043 4.340 0.002 0.000 0.246 9 Q C 0.101 176.099 176.000 -0.004 0.000 0.920 9 Q CA -0.774 55.025 55.803 -0.007 0.000 0.895 9 Q CB 1.023 29.756 28.738 -0.007 0.000 1.220 9 Q HN 0.175 nan 8.270 nan 0.000 0.439 10 M N 2.930 122.529 119.600 -0.001 0.000 2.162 10 M HA 0.304 4.786 4.480 0.002 0.000 0.356 10 M C -0.127 176.181 176.300 0.013 0.000 1.303 10 M CA -0.460 54.843 55.300 0.005 0.000 1.116 10 M CB 0.258 32.864 32.600 0.010 0.000 1.632 10 M HN 0.674 nan 8.290 nan 0.000 0.469 11 V N 0.033 119.957 119.914 0.016 0.000 3.181 11 V HA 0.551 4.673 4.120 0.002 0.000 0.308 11 V C -0.515 175.610 176.094 0.052 0.000 1.214 11 V CA -1.034 61.288 62.300 0.037 0.000 1.053 11 V CB 2.261 34.098 31.823 0.023 0.000 1.069 11 V HN 0.876 nan 8.190 nan 0.000 0.441 12 H N 1.459 120.517 119.070 -0.019 0.000 2.610 12 H HA 0.513 5.071 4.556 0.002 0.000 0.336 12 H C -0.919 174.398 175.328 -0.018 0.000 1.087 12 H CA 0.007 56.043 56.048 -0.019 0.000 1.405 12 H CB 1.615 31.365 29.762 -0.021 0.000 1.460 12 H HN 0.843 nan 8.280 nan 0.000 0.538 13 Q N 2.478 121.832 119.800 -0.743 0.000 2.356 13 Q HA 0.522 4.863 4.340 0.002 0.000 0.270 13 Q C -1.133 174.423 176.000 -0.740 0.000 1.058 13 Q CA -0.993 54.479 55.803 -0.552 0.000 0.802 13 Q CB 2.041 30.613 28.738 -0.276 0.000 1.303 13 Q HN 0.815 nan 8.270 nan 0.000 0.444 14 A N 3.256 125.874 122.820 -0.338 0.000 2.425 14 A HA 0.203 4.524 4.320 0.002 0.000 0.242 14 A C -0.027 177.492 177.584 -0.110 0.000 1.077 14 A CA -0.289 51.671 52.037 -0.127 0.000 0.781 14 A CB 0.140 19.141 19.000 0.002 0.000 1.020 14 A HN 0.875 nan 8.150 nan 0.000 0.494 15 I N 1.393 121.938 120.570 -0.042 0.000 2.710 15 I HA 0.054 4.226 4.170 0.002 0.000 0.286 15 I C 0.967 177.068 176.117 -0.027 0.000 1.181 15 I CA 0.217 61.495 61.300 -0.037 0.000 1.430 15 I CB 0.763 38.757 38.000 -0.010 0.000 1.367 15 I HN 0.690 nan 8.210 nan 0.000 0.577 16 S N 8.705 124.384 115.700 -0.035 0.000 2.531 16 S HA 0.243 4.714 4.470 0.002 0.000 0.279 16 S C -1.406 173.194 174.600 0.001 0.000 1.305 16 S CA -1.200 56.988 58.200 -0.021 0.000 1.058 16 S CB 1.033 64.218 63.200 -0.025 0.000 0.899 16 S HN 0.502 nan 8.310 nan 0.000 0.493 17 P HA -0.031 nan 4.420 nan 0.000 0.219 17 P C 1.184 178.499 177.300 0.026 0.000 1.150 17 P CA 0.946 64.059 63.100 0.023 0.000 0.814 17 P CB 0.104 31.816 31.700 0.019 0.000 0.787 18 R N -0.738 119.771 120.500 0.014 0.000 2.081 18 R HA -0.045 4.296 4.340 0.002 0.000 0.235 18 R C 2.210 178.524 176.300 0.024 0.000 1.131 18 R CA 1.885 57.993 56.100 0.015 0.000 0.960 18 R CB -1.040 29.263 30.300 0.005 0.000 0.856 18 R HN 0.185 nan 8.270 nan 0.000 0.436 19 T N 1.304 115.869 114.554 0.018 0.000 2.857 19 T HA -0.029 4.322 4.350 0.002 0.000 0.266 19 T C 1.824 176.568 174.700 0.074 0.000 1.048 19 T CA 0.799 62.914 62.100 0.026 0.000 1.139 19 T CB -0.075 68.785 68.868 -0.013 0.000 0.874 19 T HN 0.109 nan 8.240 nan 0.000 0.455 20 L N 1.279 122.548 121.223 0.075 0.000 2.012 20 L HA -0.156 4.186 4.340 0.002 0.000 0.210 20 L C 2.688 179.657 176.870 0.165 0.000 1.073 20 L CA 1.153 56.079 54.840 0.144 0.000 0.748 20 L CB -0.624 41.501 42.059 0.109 0.000 0.891 20 L HN 0.249 nan 8.230 nan 0.000 0.431 21 N N -0.021 118.735 118.700 0.093 0.000 2.223 21 N HA -0.133 4.608 4.740 0.002 0.000 0.185 21 N C 1.806 177.348 175.510 0.054 0.000 1.016 21 N CA 1.431 54.517 53.050 0.060 0.000 0.863 21 N CB -0.025 38.483 38.487 0.035 0.000 0.983 21 N HN 0.326 nan 8.380 nan 0.000 0.429 22 A N 0.731 123.596 122.820 0.075 0.000 1.969 22 A HA -0.140 4.182 4.320 0.002 0.000 0.218 22 A C 2.046 179.699 177.584 0.115 0.000 1.169 22 A CA 0.744 52.823 52.037 0.069 0.000 0.635 22 A CB -0.952 18.086 19.000 0.064 0.000 0.810 22 A HN 0.621 nan 8.150 nan 0.000 0.445 23 W N 0.714 122.002 121.300 -0.019 0.000 2.409 23 W HA -0.131 4.531 4.660 0.002 0.000 0.299 23 W C 1.532 178.043 176.519 -0.014 0.000 1.203 23 W CA 1.663 59.003 57.345 -0.008 0.000 1.298 23 W CB -0.188 29.282 29.460 0.016 0.000 1.127 23 W HN 0.167 nan 8.180 nan 0.000 0.528 24 V N 2.384 122.191 119.914 -0.179 0.000 2.282 24 V HA -0.372 3.749 4.120 0.002 0.000 0.249 24 V C 2.635 178.568 176.094 -0.268 0.000 1.057 24 V CA 2.312 64.458 62.300 -0.257 0.000 1.032 24 V CB -0.899 30.883 31.823 -0.069 0.000 0.645 24 V HN 0.069 nan 8.190 nan 0.000 0.447 25 K N -0.339 119.962 120.400 -0.166 0.000 2.097 25 K HA -0.068 4.253 4.320 0.002 0.000 0.205 25 K C 2.123 178.609 176.600 -0.189 0.000 1.050 25 K CA 1.078 57.283 56.287 -0.137 0.000 0.938 25 K CB -0.696 31.761 32.500 -0.070 0.000 0.718 25 K HN 0.427 nan 8.250 nan 0.000 0.442 26 V N 1.357 121.133 119.914 -0.231 0.000 2.287 26 V HA -0.211 3.911 4.120 0.002 0.000 0.248 26 V C 2.489 178.316 176.094 -0.445 0.000 1.053 26 V CA 1.541 63.675 62.300 -0.277 0.000 1.027 26 V CB -0.442 31.261 31.823 -0.200 0.000 0.646 26 V HN -0.020 nan 8.190 nan 0.000 0.447 27 V N -0.438 119.058 119.914 -0.697 0.000 2.515 27 V HA -0.215 3.907 4.120 0.002 0.000 0.250 27 V C 2.339 178.177 176.094 -0.427 0.000 1.058 27 V CA 1.706 63.545 62.300 -0.768 0.000 1.064 27 V CB -0.659 30.569 31.823 -0.991 0.000 0.675 27 V HN 0.605 nan 8.190 nan 0.000 0.461 28 E N -0.106 119.916 120.200 -0.296 0.000 2.110 28 E HA -0.257 4.095 4.350 0.002 0.000 0.193 28 E C 2.239 178.769 176.600 -0.118 0.000 0.988 28 E CA 1.425 57.734 56.400 -0.151 0.000 0.804 28 E CB 0.026 29.656 29.700 -0.116 0.000 0.745 28 E HN 0.566 nan 8.360 nan 0.000 0.458 29 E N 0.888 121.001 120.200 -0.144 0.000 2.075 29 E HA -0.050 4.301 4.350 0.002 0.000 0.190 29 E C 1.152 177.692 176.600 -0.101 0.000 0.969 29 E CA 1.212 57.553 56.400 -0.099 0.000 0.815 29 E CB 0.266 29.913 29.700 -0.089 0.000 0.776 29 E HN -0.015 nan 8.360 nan 0.000 0.457 30 K N -0.505 119.796 120.400 -0.166 0.000 2.358 30 K HA 0.463 4.785 4.320 0.002 0.000 0.200 30 K C 0.671 177.129 176.600 -0.237 0.000 1.030 30 K CA 0.253 56.446 56.287 -0.157 0.000 1.097 30 K CB 0.885 33.291 32.500 -0.157 0.000 0.862 30 K HN 0.191 nan 8.250 nan 0.000 0.534 31 A N 1.607 124.209 122.820 -0.364 0.000 5.479 31 A HA -0.288 4.034 4.320 0.002 0.000 0.301 31 A C 0.055 176.977 177.584 -1.103 0.000 1.961 31 A CA 1.408 53.059 52.037 -0.644 0.000 0.716 31 A CB -1.387 17.503 19.000 -0.184 0.000 1.266 31 A HN 0.292 nan 8.150 nan 0.000 0.372 32 F N 1.244 120.626 119.950 -0.947 0.000 2.928 32 F HA 0.463 4.991 4.527 0.002 0.000 0.337 32 F C 1.256 176.811 175.800 -0.409 0.000 1.259 32 F CA 0.498 58.019 58.000 -0.799 0.000 1.267 32 F CB 0.704 39.057 39.000 -1.078 0.000 0.986 32 F HN 0.743 nan 8.300 nan 0.000 0.507 33 S N 0.925 116.544 115.700 -0.135 0.000 2.573 33 S HA 0.116 4.587 4.470 0.002 0.000 0.277 33 S C -1.380 173.239 174.600 0.031 0.000 1.346 33 S CA -0.894 57.319 58.200 0.023 0.000 1.034 33 S CB 1.196 64.394 63.200 -0.002 0.000 0.879 33 S HN 0.074 nan 8.310 nan 0.000 0.528 34 P HA -0.076 nan 4.420 nan 0.000 0.218 34 P C 1.056 178.389 177.300 0.055 0.000 1.146 34 P CA 1.168 64.306 63.100 0.063 0.000 0.813 34 P CB -0.017 31.719 31.700 0.060 0.000 0.778 35 E N -0.719 119.504 120.200 0.038 0.000 2.187 35 E HA -0.160 4.191 4.350 0.002 0.000 0.199 35 E C 1.902 178.535 176.600 0.056 0.000 1.004 35 E CA 0.807 57.228 56.400 0.035 0.000 0.813 35 E CB -1.242 28.464 29.700 0.010 0.000 0.736 35 E HN 0.059 nan 8.360 nan 0.000 0.468 36 V N 0.190 120.136 119.914 0.054 0.000 2.809 36 V HA -0.146 3.976 4.120 0.002 0.000 0.256 36 V C 1.643 177.875 176.094 0.230 0.000 1.080 36 V CA 0.912 63.283 62.300 0.118 0.000 1.102 36 V CB -0.195 31.639 31.823 0.019 0.000 0.705 36 V HN 0.270 nan 8.190 nan 0.000 0.475 37 I N 1.386 122.055 120.570 0.165 0.000 2.113 37 I HA -0.093 4.079 4.170 0.002 0.000 0.238 37 I C 0.038 176.255 176.117 0.166 0.000 1.070 37 I CA 1.577 62.976 61.300 0.166 0.000 1.332 37 I CB -1.865 36.198 38.000 0.105 0.000 1.044 37 I HN 0.340 nan 8.210 nan 0.000 0.402 38 P HA -0.161 nan 4.420 nan 0.000 0.219 38 P C 1.760 179.114 177.300 0.090 0.000 1.146 38 P CA 1.592 64.743 63.100 0.086 0.000 0.808 38 P CB -0.140 31.595 31.700 0.059 0.000 0.779 39 M N -1.983 117.698 119.600 0.136 0.000 2.156 39 M HA -0.065 4.416 4.480 0.002 0.000 0.264 39 M C 2.185 178.565 176.300 0.132 0.000 1.067 39 M CA 1.269 56.655 55.300 0.143 0.000 1.131 39 M CB -1.673 31.050 32.600 0.206 0.000 1.368 39 M HN -0.104 nan 8.290 nan 0.000 0.416 40 F N 1.197 121.182 119.950 0.057 0.000 2.091 40 F HA -0.263 4.265 4.527 0.002 0.000 0.299 40 F C 2.875 178.552 175.800 -0.205 0.000 1.103 40 F CA 2.110 59.962 58.000 -0.247 0.000 1.228 40 F CB -0.506 38.309 39.000 -0.310 0.000 0.984 40 F HN 0.145 nan 8.300 nan 0.000 0.477 41 S N -0.184 115.505 115.700 -0.019 0.000 2.370 41 S HA -0.203 4.268 4.470 0.002 0.000 0.226 41 S C 2.252 176.746 174.600 -0.177 0.000 1.033 41 S CA 1.311 59.451 58.200 -0.100 0.000 1.011 41 S CB -0.810 62.401 63.200 0.018 0.000 0.852 41 S HN 0.527 nan 8.310 nan 0.000 0.457 42 A N 0.946 123.698 122.820 -0.113 0.000 1.930 42 A HA 0.155 4.477 4.320 0.002 0.000 0.217 42 A C 2.010 179.505 177.584 -0.149 0.000 1.175 42 A CA 1.088 53.066 52.037 -0.099 0.000 0.627 42 A CB -0.570 18.405 19.000 -0.042 0.000 0.815 42 A HN 0.580 nan 8.150 nan 0.000 0.443 43 L N 0.394 121.490 121.223 -0.211 0.000 2.610 43 L HA 0.001 4.343 4.340 0.002 0.000 0.232 43 L C 1.615 178.278 176.870 -0.345 0.000 1.149 43 L CA 0.957 55.657 54.840 -0.233 0.000 0.872 43 L CB -0.010 41.939 42.059 -0.183 0.000 0.992 43 L HN 0.506 nan 8.230 nan 0.000 0.447 44 S N -2.587 112.844 115.700 -0.448 0.000 2.664 44 S HA 0.184 4.655 4.470 0.002 0.000 0.245 44 S C 0.310 174.747 174.600 -0.270 0.000 1.019 44 S CA -0.687 57.243 58.200 -0.449 0.000 0.996 44 S CB -0.038 62.691 63.200 -0.786 0.000 0.878 44 S HN 0.099 nan 8.310 nan 0.000 0.493 45 E N 1.756 121.841 120.200 -0.192 0.000 2.480 45 E HA 0.248 4.599 4.350 0.002 0.000 0.258 45 E C 1.232 177.770 176.600 -0.103 0.000 0.984 45 E CA 1.120 57.445 56.400 -0.126 0.000 0.930 45 E CB 0.375 30.019 29.700 -0.094 0.000 0.936 45 E HN 0.687 nan 8.360 nan 0.000 0.466 46 G N 2.354 111.106 108.800 -0.080 0.000 2.168 46 G HA2 -0.332 3.630 3.960 0.002 0.000 0.263 46 G HA3 -0.332 3.630 3.960 0.002 0.000 0.263 46 G C 0.527 175.397 174.900 -0.050 0.000 0.977 46 G CA 0.280 45.347 45.100 -0.055 0.000 0.659 46 G HN 0.811 nan 8.290 nan 0.000 0.533 47 A N 0.610 123.383 122.820 -0.078 0.000 2.511 47 A HA 0.610 4.932 4.320 0.002 0.000 0.242 47 A C 1.161 178.740 177.584 -0.008 0.000 1.069 47 A CA 1.186 53.185 52.037 -0.063 0.000 0.763 47 A CB 0.109 19.034 19.000 -0.125 0.000 1.001 47 A HN 1.792 nan 8.150 nan 0.000 0.498 48 T N 0.758 115.335 114.554 0.039 0.000 2.828 48 T HA 0.378 4.730 4.350 0.002 0.000 0.290 48 T C -1.905 172.844 174.700 0.081 0.000 1.019 48 T CA -1.234 60.904 62.100 0.064 0.000 1.031 48 T CB 0.574 69.494 68.868 0.087 0.000 1.001 48 T HN 0.340 nan 8.240 nan 0.000 0.531 49 P HA -0.164 nan 4.420 nan 0.000 0.216 49 P C 1.782 179.181 177.300 0.164 0.000 1.150 49 P CA 1.121 64.336 63.100 0.192 0.000 0.843 49 P CB 0.014 31.705 31.700 -0.015 0.000 0.787 50 Q N -0.104 119.748 119.800 0.086 0.000 2.030 50 Q HA -0.227 4.115 4.340 0.002 0.000 0.204 50 Q C 1.560 177.615 176.000 0.091 0.000 0.986 50 Q CA 1.892 57.739 55.803 0.075 0.000 0.843 50 Q CB -0.553 28.208 28.738 0.038 0.000 0.904 50 Q HN 0.175 nan 8.270 nan 0.000 0.420 51 D N 0.603 121.053 120.400 0.083 0.000 2.116 51 D HA -0.189 4.453 4.640 0.002 0.000 0.193 51 D C 2.108 178.430 176.300 0.036 0.000 0.998 51 D CA 1.171 55.201 54.000 0.051 0.000 0.836 51 D CB -0.339 40.470 40.800 0.014 0.000 0.951 51 D HN 0.317 nan 8.370 nan 0.000 0.449 52 L N 0.819 122.076 121.223 0.057 0.000 2.012 52 L HA -0.191 4.150 4.340 0.002 0.000 0.210 52 L C 2.141 179.086 176.870 0.125 0.000 1.073 52 L CA 0.998 55.877 54.840 0.065 0.000 0.748 52 L CB -0.439 41.644 42.059 0.040 0.000 0.891 52 L HN -0.012 nan 8.230 nan 0.000 0.431 53 N N -0.861 117.952 118.700 0.189 0.000 2.244 53 N HA -0.127 4.614 4.740 0.002 0.000 0.183 53 N C 1.845 177.438 175.510 0.139 0.000 1.016 53 N CA 1.563 54.722 53.050 0.182 0.000 0.866 53 N CB -0.337 38.261 38.487 0.186 0.000 0.980 53 N HN 0.274 nan 8.380 nan 0.000 0.430 54 T N 1.449 116.071 114.554 0.113 0.000 2.777 54 T HA 0.006 4.358 4.350 0.002 0.000 0.266 54 T C 2.058 176.840 174.700 0.138 0.000 1.040 54 T CA 0.900 63.064 62.100 0.107 0.000 1.141 54 T CB -0.042 68.875 68.868 0.082 0.000 0.868 54 T HN 0.205 nan 8.240 nan 0.000 0.444 55 M N 0.571 120.238 119.600 0.112 0.000 2.117 55 M HA -0.004 4.478 4.480 0.002 0.000 0.262 55 M C 2.160 178.673 176.300 0.354 0.000 1.065 55 M CA 1.571 56.959 55.300 0.146 0.000 1.114 55 M CB -0.606 31.903 32.600 -0.152 0.000 1.361 55 M HN 0.182 nan 8.290 nan 0.000 0.408 56 L N -0.120 121.263 121.223 0.266 0.000 2.141 56 L HA -0.162 4.179 4.340 0.002 0.000 0.209 56 L C 1.818 178.845 176.870 0.261 0.000 1.094 56 L CA 0.690 55.706 54.840 0.293 0.000 0.763 56 L CB -0.783 41.368 42.059 0.153 0.000 0.908 56 L HN 0.372 nan 8.230 nan 0.000 0.437 57 N N -0.424 118.400 118.700 0.206 0.000 2.515 57 N HA -0.082 4.660 4.740 0.002 0.000 0.185 57 N C 1.779 177.389 175.510 0.166 0.000 1.109 57 N CA 1.395 54.543 53.050 0.163 0.000 0.903 57 N CB 0.012 38.574 38.487 0.125 0.000 0.969 57 N HN 0.415 nan 8.380 nan 0.000 0.450 58 T N -2.601 112.082 114.554 0.214 0.000 3.100 58 T HA 0.113 4.464 4.350 0.002 0.000 0.253 58 T C 0.818 175.609 174.700 0.151 0.000 1.118 58 T CA -0.125 62.081 62.100 0.177 0.000 1.058 58 T CB -0.202 68.789 68.868 0.204 0.000 0.953 58 T HN -0.247 nan 8.240 nan 0.000 0.515 59 V N 2.393 122.425 119.914 0.198 0.000 2.485 59 V HA 0.488 4.609 4.120 0.002 0.000 0.287 59 V C 1.228 177.406 176.094 0.141 0.000 1.022 59 V CA -0.332 62.062 62.300 0.156 0.000 1.067 59 V CB 0.160 32.145 31.823 0.270 0.000 0.967 59 V HN 0.584 nan 8.190 nan 0.000 0.479 60 G N 3.241 112.103 108.800 0.104 0.000 2.377 60 G HA2 0.611 4.572 3.960 0.002 0.000 0.299 60 G HA3 0.611 4.572 3.960 0.002 0.000 0.299 60 G C 0.395 175.364 174.900 0.115 0.000 1.150 60 G CA 0.396 45.549 45.100 0.088 0.000 0.847 60 G HN 1.432 nan 8.290 nan 0.000 0.501 61 G N 1.289 110.129 108.800 0.066 0.000 2.593 61 G HA2 -0.131 3.830 3.960 0.002 0.000 0.237 61 G HA3 -0.131 3.830 3.960 0.002 0.000 0.237 61 G C 0.346 175.311 174.900 0.108 0.000 1.312 61 G CA 0.094 45.190 45.100 -0.007 0.000 0.896 61 G HN 1.757 nan 8.290 nan 0.000 0.574 62 H N -0.706 118.452 119.070 0.147 0.000 2.557 62 H HA -0.181 4.377 4.556 0.003 0.000 0.319 62 H C 1.986 177.389 175.328 0.126 0.000 1.102 62 H CA 1.602 57.774 56.048 0.207 0.000 1.126 62 H CB -1.202 28.764 29.762 0.341 0.000 1.498 62 H HN 0.633 nan 8.280 nan 0.000 0.411 63 Q N 0.129 120.008 119.800 0.132 0.000 2.124 63 Q HA -0.017 4.325 4.340 0.002 0.000 0.202 63 Q C 2.552 178.597 176.000 0.075 0.000 0.977 63 Q CA 1.839 57.696 55.803 0.089 0.000 0.850 63 Q CB 0.065 28.834 28.738 0.051 0.000 0.901 63 Q HN 0.638 nan 8.270 nan 0.000 0.429 64 A N 0.390 123.258 122.820 0.079 0.000 1.897 64 A HA -0.022 4.300 4.320 0.002 0.000 0.215 64 A C 2.243 179.854 177.584 0.045 0.000 1.181 64 A CA 1.453 53.520 52.037 0.051 0.000 0.620 64 A CB -0.929 18.096 19.000 0.042 0.000 0.821 64 A HN 0.376 nan 8.150 nan 0.000 0.443 65 A N -0.731 122.138 122.820 0.082 0.000 1.902 65 A HA -0.139 4.183 4.320 0.002 0.000 0.217 65 A C 2.152 179.672 177.584 -0.108 0.000 1.181 65 A CA 2.034 54.061 52.037 -0.017 0.000 0.623 65 A CB -0.490 18.464 19.000 -0.077 0.000 0.818 65 A HN 0.409 nan 8.150 nan 0.000 0.443 66 M N -0.609 118.963 119.600 -0.047 0.000 2.159 66 M HA -0.117 4.364 4.480 0.002 0.000 0.263 66 M C 2.182 178.471 176.300 -0.018 0.000 1.063 66 M CA 1.200 56.478 55.300 -0.037 0.000 1.110 66 M CB -1.284 31.341 32.600 0.043 0.000 1.374 66 M HN 0.409 nan 8.290 nan 0.000 0.411 67 Q N -0.632 119.168 119.800 -0.001 0.000 2.079 67 Q HA -0.084 4.257 4.340 0.002 0.000 0.200 67 Q C 2.064 178.058 176.000 -0.011 0.000 0.974 67 Q CA 1.229 57.033 55.803 0.003 0.000 0.840 67 Q CB -0.516 28.228 28.738 0.010 0.000 0.898 67 Q HN 0.567 nan 8.270 nan 0.000 0.430 68 M N 0.097 119.684 119.600 -0.023 0.000 2.117 68 M HA -0.180 4.301 4.480 0.002 0.000 0.262 68 M C 1.993 178.265 176.300 -0.046 0.000 1.065 68 M CA 1.147 56.429 55.300 -0.031 0.000 1.114 68 M CB -0.078 32.503 32.600 -0.031 0.000 1.361 68 M HN 0.227 nan 8.290 nan 0.000 0.408 69 L N 0.990 122.168 121.223 -0.076 0.000 2.012 69 L HA -0.222 4.119 4.340 0.002 0.000 0.210 69 L C 2.335 179.186 176.870 -0.033 0.000 1.073 69 L CA 2.101 56.889 54.840 -0.087 0.000 0.748 69 L CB -0.914 41.056 42.059 -0.148 0.000 0.891 69 L HN 0.331 nan 8.230 nan 0.000 0.431 70 K N -0.728 119.666 120.400 -0.011 0.000 2.063 70 K HA -0.275 4.047 4.320 0.002 0.000 0.208 70 K C 2.114 178.723 176.600 0.014 0.000 1.048 70 K CA 1.675 57.977 56.287 0.024 0.000 0.928 70 K CB -0.145 32.373 32.500 0.030 0.000 0.713 70 K HN 0.406 nan 8.250 nan 0.000 0.442 71 E N 0.331 120.529 120.200 -0.004 0.000 2.058 71 E HA -0.149 4.202 4.350 0.002 0.000 0.194 71 E C 1.656 178.240 176.600 -0.026 0.000 0.997 71 E CA 2.347 58.739 56.400 -0.014 0.000 0.801 71 E CB -0.491 29.199 29.700 -0.016 0.000 0.746 71 E HN 0.301 nan 8.360 nan 0.000 0.450 72 T N 0.829 115.366 114.554 -0.028 0.000 2.746 72 T HA -0.111 4.241 4.350 0.002 0.000 0.267 72 T C 1.935 176.606 174.700 -0.050 0.000 1.039 72 T CA 1.476 63.552 62.100 -0.040 0.000 1.142 72 T CB -0.311 68.537 68.868 -0.034 0.000 0.866 72 T HN 0.163 nan 8.240 nan 0.000 0.444 73 I N 1.523 122.097 120.570 0.007 0.000 2.163 73 I HA -0.236 3.935 4.170 0.002 0.000 0.243 73 I C 2.339 178.431 176.117 -0.041 0.000 1.085 73 I CA 1.489 62.838 61.300 0.081 0.000 1.347 73 I CB -0.483 37.650 38.000 0.221 0.000 1.044 73 I HN 0.340 nan 8.210 nan 0.000 0.408 74 N N 0.202 118.886 118.700 -0.028 0.000 2.166 74 N HA -0.190 4.551 4.740 0.002 0.000 0.186 74 N C 1.687 177.121 175.510 -0.127 0.000 1.019 74 N CA 0.952 53.968 53.050 -0.057 0.000 0.856 74 N CB -0.036 38.438 38.487 -0.022 0.000 0.993 74 N HN 0.394 nan 8.380 nan 0.000 0.426 75 E N 0.929 121.052 120.200 -0.129 0.000 2.058 75 E HA -0.193 4.159 4.350 0.002 0.000 0.194 75 E C 1.641 178.087 176.600 -0.255 0.000 0.997 75 E CA 0.900 57.212 56.400 -0.147 0.000 0.801 75 E CB 0.048 29.684 29.700 -0.107 0.000 0.746 75 E HN 0.338 nan 8.360 nan 0.000 0.450 76 E N 0.366 120.310 120.200 -0.428 0.000 2.106 76 E HA -0.148 4.204 4.350 0.002 0.000 0.192 76 E C 2.059 178.045 176.600 -1.024 0.000 0.984 76 E CA 0.977 56.883 56.400 -0.823 0.000 0.806 76 E CB -0.214 28.660 29.700 -1.377 0.000 0.750 76 E HN 0.261 nan 8.360 nan 0.000 0.458 77 A N 1.529 123.829 122.820 -0.866 0.000 1.898 77 A HA -0.048 4.274 4.320 0.002 0.000 0.216 77 A C 2.421 179.925 177.584 -0.134 0.000 1.181 77 A CA 1.911 53.645 52.037 -0.505 0.000 0.620 77 A CB -0.508 18.384 19.000 -0.180 0.000 0.819 77 A HN 0.261 nan 8.150 nan 0.000 0.442 78 A N -0.777 121.964 122.820 -0.131 0.000 1.930 78 A HA -0.116 4.206 4.320 0.002 0.000 0.217 78 A C 1.992 179.568 177.584 -0.012 0.000 1.175 78 A CA 1.647 53.660 52.037 -0.040 0.000 0.627 78 A CB -0.367 18.604 19.000 -0.049 0.000 0.815 78 A HN 0.417 nan 8.150 nan 0.000 0.443 79 E N -0.845 119.322 120.200 -0.055 0.000 2.072 79 E HA -0.168 4.183 4.350 0.002 0.000 0.191 79 E C 1.809 178.462 176.600 0.087 0.000 0.985 79 E CA 0.744 57.134 56.400 -0.016 0.000 0.801 79 E CB -0.397 29.270 29.700 -0.054 0.000 0.750 79 E HN 0.860 nan 8.360 nan 0.000 0.452 80 W N 2.122 123.397 121.300 -0.041 0.000 2.335 80 W HA -0.214 4.448 4.660 0.003 0.000 0.311 80 W C 1.058 177.697 176.519 0.199 0.000 1.213 80 W CA 1.675 59.108 57.345 0.147 0.000 1.274 80 W CB -0.212 29.341 29.460 0.156 0.000 1.148 80 W HN 0.019 nan 8.180 nan 0.000 0.498 81 D N -0.186 120.399 120.400 0.309 0.000 2.144 81 D HA -0.183 4.458 4.640 0.002 0.000 0.199 81 D C 2.230 178.557 176.300 0.046 0.000 0.984 81 D CA 1.529 55.638 54.000 0.182 0.000 0.834 81 D CB -0.491 40.401 40.800 0.152 0.000 0.955 81 D HN 0.199 nan 8.370 nan 0.000 0.465 82 R N 0.246 120.758 120.500 0.019 0.000 2.096 82 R HA -0.030 4.312 4.340 0.002 0.000 0.235 82 R C 1.810 178.058 176.300 -0.087 0.000 1.127 82 R CA 0.836 56.919 56.100 -0.028 0.000 0.968 82 R CB -0.107 30.176 30.300 -0.028 0.000 0.861 82 R HN 0.197 nan 8.270 nan 0.000 0.440 83 L N -0.488 120.653 121.223 -0.138 0.000 2.592 83 L HA 0.102 4.443 4.340 0.002 0.000 0.227 83 L C -0.107 176.395 176.870 -0.613 0.000 1.127 83 L CA 0.150 54.797 54.840 -0.322 0.000 0.884 83 L CB 0.170 42.008 42.059 -0.369 0.000 1.065 83 L HN 0.184 nan 8.230 nan 0.000 0.457 84 H N 0.050 118.917 119.070 -0.337 0.000 2.569 84 H HA 0.246 4.804 4.556 0.003 0.000 0.247 84 H C -2.319 172.912 175.328 -0.163 0.000 1.346 84 H CA -1.726 54.121 56.048 -0.335 0.000 1.502 84 H CB 0.510 29.915 29.762 -0.594 0.000 1.512 84 H HN -0.077 nan 8.280 nan 0.000 0.502 85 P HA -0.023 nan 4.420 nan 0.000 0.268 85 P C 0.206 177.511 177.300 0.008 0.000 1.205 85 P CA -0.223 62.862 63.100 -0.024 0.000 0.771 85 P CB 1.265 32.938 31.700 -0.045 0.000 0.858 86 V N 2.532 122.459 119.914 0.023 0.000 2.585 86 V HA 0.222 4.344 4.120 0.002 0.000 0.296 86 V C 0.951 177.058 176.094 0.023 0.000 1.035 86 V CA 0.360 62.681 62.300 0.034 0.000 1.084 86 V CB 0.035 31.881 31.823 0.038 0.000 0.953 86 V HN 0.768 nan 8.190 nan 0.000 0.483 87 A N 6.912 129.748 122.820 0.028 0.000 2.324 87 A HA 0.762 5.084 4.320 0.002 0.000 0.330 87 A C -0.165 177.435 177.584 0.027 0.000 1.165 87 A CA -0.782 51.268 52.037 0.022 0.000 0.813 87 A CB 0.761 19.773 19.000 0.020 0.000 1.197 87 A HN 0.810 nan 8.150 nan 0.000 0.484 88 M N 2.138 121.751 119.600 0.022 0.000 2.238 88 M HA 0.335 4.816 4.480 0.002 0.000 0.347 88 M C 0.860 177.175 176.300 0.026 0.000 1.173 88 M CA 0.053 55.367 55.300 0.023 0.000 1.147 88 M CB 0.990 33.601 32.600 0.018 0.000 1.547 88 M HN 0.849 nan 8.290 nan 0.000 0.455 89 A N 5.133 127.970 122.820 0.028 0.000 2.310 89 A HA 0.566 4.887 4.320 0.002 0.000 0.260 89 A C -2.101 175.497 177.584 0.022 0.000 1.112 89 A CA -1.073 50.981 52.037 0.028 0.000 0.804 89 A CB -0.702 18.316 19.000 0.030 0.000 1.081 89 A HN 0.606 nan 8.150 nan 0.000 0.499 90 P HA 0.306 nan 4.420 nan 0.000 0.272 90 P C -0.919 176.396 177.300 0.025 0.000 1.240 90 P CA -0.153 62.960 63.100 0.021 0.000 0.791 90 P CB 0.542 32.252 31.700 0.017 0.000 0.978 91 I N 0.693 121.277 120.570 0.024 0.000 2.359 91 I HA 0.456 4.628 4.170 0.002 0.000 0.294 91 I C -0.132 175.998 176.117 0.021 0.000 0.987 91 I CA -0.825 60.490 61.300 0.026 0.000 1.225 91 I CB 0.947 38.962 38.000 0.025 0.000 1.366 91 I HN 0.454 nan 8.210 nan 0.000 0.466 92 A N 8.383 131.219 122.820 0.026 0.000 2.286 92 A HA 0.779 5.100 4.320 0.002 0.000 0.286 92 A C -2.539 175.060 177.584 0.024 0.000 1.097 92 A CA -1.511 50.542 52.037 0.025 0.000 0.821 92 A CB -0.254 18.765 19.000 0.032 0.000 1.076 92 A HN 0.553 nan 8.150 nan 0.000 0.490 93 P HA 0.296 nan 4.420 nan 0.000 0.268 93 P C 0.909 178.224 177.300 0.025 0.000 1.204 93 P CA 1.635 64.743 63.100 0.015 0.000 0.768 93 P CB 0.733 32.439 31.700 0.010 0.000 0.842 94 G N 1.352 110.166 108.800 0.024 0.000 2.199 94 G HA2 -0.231 3.731 3.960 0.002 0.000 0.254 94 G HA3 -0.231 3.731 3.960 0.002 0.000 0.254 94 G C 0.075 175.027 174.900 0.088 0.000 0.982 94 G CA -0.133 44.992 45.100 0.042 0.000 0.632 94 G HN 0.581 nan 8.290 nan 0.000 0.529 95 Q N -0.519 119.323 119.800 0.069 0.000 2.333 95 Q HA 0.834 5.175 4.340 0.002 0.000 0.266 95 Q C 0.053 176.067 176.000 0.023 0.000 1.053 95 Q CA -0.970 54.882 55.803 0.082 0.000 0.890 95 Q CB 1.200 29.980 28.738 0.071 0.000 1.337 95 Q HN 0.249 nan 8.270 nan 0.000 0.474 96 M N 1.297 120.894 119.600 -0.005 0.000 2.528 96 M HA 0.402 4.884 4.480 0.002 0.000 0.321 96 M C -0.461 175.910 176.300 0.119 0.000 1.153 96 M CA -0.702 54.598 55.300 -0.000 0.000 0.951 96 M CB 1.705 34.279 32.600 -0.042 0.000 1.705 96 M HN 0.657 nan 8.290 nan 0.000 0.451 97 R N 1.256 121.849 120.500 0.155 0.000 2.698 97 R HA 0.128 4.469 4.340 0.002 0.000 0.266 97 R C -0.640 175.871 176.300 0.352 0.000 1.026 97 R CA -0.022 56.206 56.100 0.214 0.000 1.102 97 R CB 0.524 30.935 30.300 0.185 0.000 0.978 97 R HN 0.462 nan 8.270 nan 0.000 0.436 98 E N 3.760 124.071 120.200 0.185 0.000 2.344 98 E HA 0.159 4.511 4.350 0.002 0.000 0.270 98 E C -1.918 174.675 176.600 -0.012 0.000 1.021 98 E CA -1.809 54.642 56.400 0.084 0.000 0.887 98 E CB 0.792 30.530 29.700 0.062 0.000 0.997 98 E HN 0.541 nan 8.360 nan 0.000 0.429 99 P HA 0.167 nan 4.420 nan 0.000 0.279 99 P C -0.038 177.168 177.300 -0.156 0.000 1.239 99 P CA -0.272 62.510 63.100 -0.530 0.000 0.789 99 P CB 1.049 31.948 31.700 -1.334 0.000 0.933 100 R N 1.107 121.552 120.500 -0.091 0.000 2.549 100 R HA 0.305 4.646 4.340 0.002 0.000 0.259 100 R C 1.951 178.195 176.300 -0.093 0.000 1.095 100 R CA -0.245 55.883 56.100 0.048 0.000 1.148 100 R CB -0.116 30.223 30.300 0.065 0.000 1.181 100 R HN 0.611 nan 8.270 nan 0.000 0.571 101 G N 0.371 109.214 108.800 0.072 0.000 2.513 101 G HA2 -0.333 3.628 3.960 0.002 0.000 0.219 101 G HA3 -0.333 3.628 3.960 0.002 0.000 0.219 101 G C 1.377 176.271 174.900 -0.010 0.000 1.160 101 G CA 1.468 46.591 45.100 0.039 0.000 0.767 101 G HN 0.634 nan 8.290 nan 0.000 0.571 102 S N 0.468 116.160 115.700 -0.013 0.000 2.423 102 S HA -0.078 4.393 4.470 0.002 0.000 0.231 102 S C 1.725 176.271 174.600 -0.089 0.000 1.014 102 S CA 1.570 59.750 58.200 -0.033 0.000 0.965 102 S CB -0.145 63.052 63.200 -0.005 0.000 0.785 102 S HN 0.349 nan 8.310 nan 0.000 0.495 103 D N 1.827 122.156 120.400 -0.117 0.000 2.123 103 D HA 0.100 4.742 4.640 0.002 0.000 0.200 103 D C 1.936 178.088 176.300 -0.246 0.000 0.976 103 D CA 0.895 54.827 54.000 -0.114 0.000 0.831 103 D CB -0.300 40.420 40.800 -0.133 0.000 0.974 103 D HN 0.431 nan 8.370 nan 0.000 0.469 104 I N 1.491 121.795 120.570 -0.443 0.000 2.179 104 I HA -0.236 3.936 4.170 0.002 0.000 0.242 104 I C 2.327 178.025 176.117 -0.698 0.000 1.088 104 I CA 1.102 62.028 61.300 -0.625 0.000 1.357 104 I CB -0.202 37.231 38.000 -0.945 0.000 1.051 104 I HN -0.097 nan 8.210 nan 0.000 0.409 105 A N 0.211 122.654 122.820 -0.629 0.000 2.239 105 A HA 0.168 4.490 4.320 0.002 0.000 0.209 105 A C 2.020 179.206 177.584 -0.663 0.000 1.171 105 A CA 0.980 52.407 52.037 -1.017 0.000 0.768 105 A CB -0.878 17.904 19.000 -0.363 0.000 0.790 105 A HN 0.635 nan 8.150 nan 0.000 0.478 106 G N -1.967 106.625 108.800 -0.346 0.000 2.212 106 G HA2 -0.367 3.595 3.960 0.002 0.000 0.266 106 G HA3 -0.367 3.595 3.960 0.002 0.000 0.266 106 G C 1.107 175.966 174.900 -0.067 0.000 0.978 106 G CA 1.256 46.272 45.100 -0.139 0.000 0.632 106 G HN 0.522 nan 8.290 nan 0.000 0.537 107 T N 0.606 115.118 114.554 -0.070 0.000 2.720 107 T HA -0.052 4.299 4.350 0.002 0.000 0.268 107 T C 2.353 177.049 174.700 -0.006 0.000 1.037 107 T CA 2.683 64.769 62.100 -0.023 0.000 1.144 107 T CB -0.369 68.487 68.868 -0.019 0.000 0.864 107 T HN 1.164 nan 8.240 nan 0.000 0.444 108 T N -0.440 114.113 114.554 -0.001 0.000 3.132 108 T HA 0.363 4.715 4.350 0.002 0.000 0.274 108 T C 0.422 175.150 174.700 0.047 0.000 1.011 108 T CA -0.460 61.653 62.100 0.021 0.000 0.899 108 T CB 0.043 68.928 68.868 0.028 0.000 1.089 108 T HN 0.354 nan 8.240 nan 0.000 0.543 109 S N 1.357 117.086 115.700 0.047 0.000 2.532 109 S HA 0.681 5.152 4.470 0.002 0.000 0.301 109 S C 0.056 174.660 174.600 0.007 0.000 1.083 109 S CA -0.674 57.573 58.200 0.078 0.000 1.025 109 S CB 1.586 64.921 63.200 0.226 0.000 1.056 109 S HN 0.459 nan 8.310 nan 0.000 0.494 110 T N 0.092 114.621 114.554 -0.042 0.000 2.849 110 T HA 0.373 4.725 4.350 0.002 0.000 0.284 110 T C 1.132 175.772 174.700 -0.101 0.000 1.004 110 T CA -0.705 61.352 62.100 -0.073 0.000 1.021 110 T CB 0.635 69.448 68.868 -0.092 0.000 1.013 110 T HN 0.601 nan 8.240 nan 0.000 0.527 111 L N 0.787 121.945 121.223 -0.109 0.000 2.012 111 L HA -0.095 4.247 4.340 0.002 0.000 0.210 111 L C 2.695 179.443 176.870 -0.203 0.000 1.073 111 L CA 1.807 56.553 54.840 -0.157 0.000 0.748 111 L CB -1.016 40.923 42.059 -0.200 0.000 0.891 111 L HN 0.655 nan 8.230 nan 0.000 0.431 112 Q N 0.076 119.759 119.800 -0.195 0.000 2.096 112 Q HA -0.248 4.093 4.340 0.002 0.000 0.204 112 Q C 2.191 178.025 176.000 -0.277 0.000 0.982 112 Q CA 2.104 57.783 55.803 -0.207 0.000 0.850 112 Q CB -0.328 28.311 28.738 -0.164 0.000 0.901 112 Q HN 0.691 nan 8.270 nan 0.000 0.422 113 E N 0.367 120.358 120.200 -0.348 0.000 2.051 113 E HA -0.213 4.138 4.350 0.002 0.000 0.192 113 E C 2.163 178.330 176.600 -0.722 0.000 0.991 113 E CA 1.013 57.012 56.400 -0.667 0.000 0.799 113 E CB -0.059 29.208 29.700 -0.722 0.000 0.748 113 E HN 0.426 nan 8.360 nan 0.000 0.449 114 Q N 0.371 120.000 119.800 -0.284 0.000 2.061 114 Q HA -0.190 4.152 4.340 0.002 0.000 0.204 114 Q C 2.278 178.273 176.000 -0.008 0.000 0.984 114 Q CA 1.313 57.130 55.803 0.023 0.000 0.846 114 Q CB -0.169 28.587 28.738 0.030 0.000 0.902 114 Q HN 0.341 nan 8.270 nan 0.000 0.421 115 I N 0.103 120.612 120.570 -0.100 0.000 2.226 115 I HA -0.226 3.946 4.170 0.002 0.000 0.245 115 I C 2.300 178.385 176.117 -0.054 0.000 1.100 115 I CA 1.140 62.406 61.300 -0.057 0.000 1.374 115 I CB -0.578 37.362 38.000 -0.099 0.000 1.057 115 I HN 0.306 nan 8.210 nan 0.000 0.413 116 G N 0.344 109.043 108.800 -0.167 0.000 2.421 116 G HA2 -0.225 3.736 3.960 0.002 0.000 0.216 116 G HA3 -0.225 3.736 3.960 0.002 0.000 0.216 116 G C 1.358 176.221 174.900 -0.062 0.000 1.171 116 G CA 0.312 45.308 45.100 -0.173 0.000 0.775 116 G HN 0.301 nan 8.290 nan 0.000 0.543 117 W N 0.605 121.904 121.300 -0.002 0.000 2.355 117 W HA 0.041 4.702 4.660 0.002 0.000 0.309 117 W C 2.743 179.277 176.519 0.026 0.000 1.206 117 W CA 0.832 58.173 57.345 -0.006 0.000 1.284 117 W CB -0.899 28.528 29.460 -0.055 0.000 1.145 117 W HN 0.230 nan 8.180 nan 0.000 0.502 118 M N -0.202 119.536 119.600 0.230 0.000 2.296 118 M HA -0.114 4.367 4.480 0.002 0.000 0.265 118 M C 1.669 178.036 176.300 0.112 0.000 1.064 118 M CA 2.126 57.511 55.300 0.140 0.000 1.109 118 M CB -0.469 32.189 32.600 0.096 0.000 1.396 118 M HN -0.069 nan 8.290 nan 0.000 0.430 119 T N -4.176 110.443 114.554 0.109 0.000 3.044 119 T HA 0.099 4.450 4.350 0.002 0.000 0.260 119 T C 0.591 175.342 174.700 0.085 0.000 1.019 119 T CA -0.440 61.704 62.100 0.074 0.000 0.921 119 T CB -0.241 68.651 68.868 0.040 0.000 1.053 119 T HN 0.307 nan 8.240 nan 0.000 0.533 120 H N 2.132 121.233 119.070 0.052 0.000 2.703 120 H HA 0.320 4.877 4.556 0.002 0.000 0.377 120 H C -0.746 174.613 175.328 0.051 0.000 1.392 120 H CA 0.484 56.563 56.048 0.053 0.000 1.458 120 H CB 0.556 30.373 29.762 0.091 0.000 1.529 120 H HN 0.292 nan 8.280 nan 0.000 0.619 121 N N 2.389 120.734 118.700 -0.591 0.000 2.609 121 N HA 0.221 4.962 4.740 0.002 0.000 0.268 121 N C -2.668 172.783 175.510 -0.099 0.000 1.106 121 N CA -1.123 51.796 53.050 -0.218 0.000 0.823 121 N CB 1.293 39.647 38.487 -0.220 0.000 1.263 121 N HN 0.426 nan 8.380 nan 0.000 0.533 122 P HA 0.428 nan 4.420 nan 0.000 0.278 122 P C -2.978 174.494 177.300 0.287 0.000 1.258 122 P CA -1.363 61.833 63.100 0.161 0.000 0.811 122 P CB 0.866 32.641 31.700 0.126 0.000 1.063 123 P HA 0.343 nan 4.420 nan 0.000 0.279 123 P C -0.738 176.652 177.300 0.149 0.000 1.252 123 P CA -0.362 62.853 63.100 0.193 0.000 0.811 123 P CB 0.747 32.520 31.700 0.122 0.000 1.035 124 I N 3.471 124.126 120.570 0.142 0.000 2.359 124 I HA 0.245 4.416 4.170 0.002 0.000 0.284 124 I C -1.928 174.200 176.117 0.018 0.000 1.018 124 I CA -2.338 58.990 61.300 0.047 0.000 1.173 124 I CB 1.507 39.472 38.000 -0.058 0.000 1.326 124 I HN 0.139 nan 8.210 nan 0.000 0.462 125 P HA 0.023 nan 4.420 nan 0.000 0.230 125 P C 1.149 178.379 177.300 -0.118 0.000 1.791 125 P CA -0.055 63.029 63.100 -0.026 0.000 1.020 125 P CB 0.149 31.841 31.700 -0.013 0.000 1.977 126 V N 0.174 120.005 119.914 -0.138 0.000 2.490 126 V HA -0.069 4.053 4.120 0.002 0.000 0.250 126 V C 2.265 178.234 176.094 -0.208 0.000 1.061 126 V CA 2.061 64.196 62.300 -0.275 0.000 1.064 126 V CB -1.927 29.746 31.823 -0.250 0.000 0.670 126 V HN 0.275 nan 8.190 nan 0.000 0.461 127 G N -0.027 108.720 108.800 -0.088 0.000 2.418 127 G HA2 -0.193 3.768 3.960 0.002 0.000 0.217 127 G HA3 -0.193 3.768 3.960 0.002 0.000 0.217 127 G C 1.450 176.290 174.900 -0.099 0.000 1.158 127 G CA 0.909 45.976 45.100 -0.055 0.000 0.771 127 G HN 0.603 nan 8.290 nan 0.000 0.545 128 E N -0.069 120.065 120.200 -0.109 0.000 2.072 128 E HA -0.030 4.322 4.350 0.002 0.000 0.191 128 E C 2.501 178.994 176.600 -0.177 0.000 0.985 128 E CA 0.470 56.805 56.400 -0.107 0.000 0.801 128 E CB -0.113 29.546 29.700 -0.068 0.000 0.750 128 E HN 0.487 nan 8.360 nan 0.000 0.452 129 I N 0.277 120.679 120.570 -0.281 0.000 2.142 129 I HA -0.295 3.876 4.170 0.002 0.000 0.240 129 I C 2.404 178.022 176.117 -0.831 0.000 1.078 129 I CA 1.107 62.102 61.300 -0.508 0.000 1.343 129 I CB -0.287 37.310 38.000 -0.671 0.000 1.046 129 I HN 0.160 nan 8.210 nan 0.000 0.405 130 Y N 1.889 121.667 120.300 -0.870 0.000 2.200 130 Y HA -0.255 4.296 4.550 0.002 0.000 0.290 130 Y C 2.536 178.235 175.900 -0.334 0.000 1.137 130 Y CA 1.561 59.191 58.100 -0.783 0.000 1.163 130 Y CB -0.453 37.721 38.460 -0.475 0.000 0.988 130 Y HN 0.049 nan 8.280 nan 0.000 0.518 131 K N 0.154 120.416 120.400 -0.230 0.000 2.063 131 K HA -0.207 4.115 4.320 0.002 0.000 0.208 131 K C 2.292 178.849 176.600 -0.071 0.000 1.048 131 K CA 1.466 57.668 56.287 -0.141 0.000 0.928 131 K CB -0.158 32.298 32.500 -0.075 0.000 0.713 131 K HN 0.251 nan 8.250 nan 0.000 0.442 132 R N -0.381 120.074 120.500 -0.074 0.000 2.096 132 R HA -0.184 4.157 4.340 0.002 0.000 0.240 132 R C 2.128 178.540 176.300 0.187 0.000 1.139 132 R CA 2.009 58.135 56.100 0.043 0.000 0.952 132 R CB -0.359 29.984 30.300 0.071 0.000 0.854 132 R HN 0.390 nan 8.270 nan 0.000 0.436 133 W N 0.668 121.964 121.300 -0.007 0.000 2.381 133 W HA -0.028 4.633 4.660 0.002 0.000 0.301 133 W C 2.025 178.493 176.519 -0.085 0.000 1.205 133 W CA 0.219 57.561 57.345 -0.004 0.000 1.285 133 W CB -0.905 28.600 29.460 0.076 0.000 1.133 133 W HN 0.068 nan 8.180 nan 0.000 0.521 134 I N -0.129 120.455 120.570 0.024 0.000 2.226 134 I HA -0.307 3.865 4.170 0.002 0.000 0.245 134 I C 2.238 178.264 176.117 -0.152 0.000 1.100 134 I CA 1.401 62.596 61.300 -0.175 0.000 1.374 134 I CB -0.634 37.128 38.000 -0.396 0.000 1.057 134 I HN -0.175 nan 8.210 nan 0.000 0.413 135 I N 0.353 120.885 120.570 -0.063 0.000 2.315 135 I HA -0.283 3.889 4.170 0.002 0.000 0.248 135 I C 2.415 178.530 176.117 -0.004 0.000 1.117 135 I CA 1.303 62.586 61.300 -0.028 0.000 1.404 135 I CB -0.173 37.850 38.000 0.038 0.000 1.071 135 I HN 0.201 nan 8.210 nan 0.000 0.419 136 L N 0.171 121.415 121.223 0.035 0.000 2.046 136 L HA -0.134 4.208 4.340 0.002 0.000 0.208 136 L C 2.661 179.529 176.870 -0.002 0.000 1.077 136 L CA 1.536 56.396 54.840 0.034 0.000 0.747 136 L CB -1.062 41.036 42.059 0.065 0.000 0.896 136 L HN 0.312 nan 8.230 nan 0.000 0.432 137 G N 0.159 108.946 108.800 -0.021 0.000 2.446 137 G HA2 -0.242 3.720 3.960 0.002 0.000 0.217 137 G HA3 -0.242 3.720 3.960 0.002 0.000 0.217 137 G C 1.598 176.445 174.900 -0.088 0.000 1.168 137 G CA 0.708 45.773 45.100 -0.058 0.000 0.771 137 G HN 0.233 nan 8.290 nan 0.000 0.551 138 L N 0.500 121.655 121.223 -0.114 0.000 2.013 138 L HA -0.166 4.175 4.340 0.002 0.000 0.212 138 L C 2.738 179.587 176.870 -0.034 0.000 1.073 138 L CA 1.200 55.979 54.840 -0.101 0.000 0.753 138 L CB -0.546 41.458 42.059 -0.092 0.000 0.890 138 L HN 0.211 nan 8.230 nan 0.000 0.432 139 N N 0.131 118.825 118.700 -0.010 0.000 2.192 139 N HA -0.242 4.499 4.740 0.002 0.000 0.188 139 N C 1.857 177.374 175.510 0.013 0.000 1.013 139 N CA 1.455 54.513 53.050 0.013 0.000 0.863 139 N CB -0.049 38.449 38.487 0.019 0.000 0.990 139 N HN 0.399 nan 8.380 nan 0.000 0.430 140 K N 1.312 121.709 120.400 -0.006 0.000 2.076 140 K HA 0.002 4.324 4.320 0.002 0.000 0.204 140 K C 2.186 178.791 176.600 0.008 0.000 1.051 140 K CA 0.527 56.813 56.287 -0.001 0.000 0.949 140 K CB 0.041 32.532 32.500 -0.016 0.000 0.726 140 K HN 0.214 nan 8.250 nan 0.000 0.443 141 I N -0.804 119.753 120.570 -0.022 0.000 2.761 141 I HA -0.079 4.093 4.170 0.002 0.000 0.261 141 I C 1.756 177.943 176.117 0.116 0.000 1.198 141 I CA 0.624 61.919 61.300 -0.009 0.000 1.482 141 I CB -0.212 37.687 38.000 -0.169 0.000 1.100 141 I HN -0.057 nan 8.210 nan 0.000 0.445 142 V N 0.105 120.075 119.914 0.093 0.000 2.759 142 V HA -0.094 4.028 4.120 0.002 0.000 0.256 142 V C 2.547 178.761 176.094 0.201 0.000 1.080 142 V CA 1.155 63.561 62.300 0.178 0.000 1.101 142 V CB -1.199 30.695 31.823 0.118 0.000 0.698 142 V HN 0.406 nan 8.190 nan 0.000 0.477 143 R N 0.225 120.800 120.500 0.125 0.000 2.170 143 R HA -0.066 4.275 4.340 0.002 0.000 0.242 143 R C 2.131 178.483 176.300 0.086 0.000 1.145 143 R CA 2.125 58.280 56.100 0.091 0.000 0.984 143 R CB -0.565 29.765 30.300 0.051 0.000 0.869 143 R HN 0.494 nan 8.270 nan 0.000 0.455 144 M N -0.918 118.751 119.600 0.114 0.000 2.618 144 M HA -0.018 4.464 4.480 0.002 0.000 0.240 144 M C 0.371 176.555 176.300 -0.194 0.000 1.123 144 M CA 1.083 56.355 55.300 -0.047 0.000 1.060 144 M CB 0.487 33.006 32.600 -0.136 0.000 1.535 144 M HN 0.119 nan 8.290 nan 0.000 0.507 145 Y N -1.409 118.927 120.300 0.059 0.000 2.563 145 Y HA 0.350 4.902 4.550 0.002 0.000 0.250 145 Y C 0.612 176.541 175.900 0.048 0.000 1.126 145 Y CA -0.384 57.757 58.100 0.068 0.000 1.231 145 Y CB 0.720 39.239 38.460 0.098 0.000 1.288 145 Y HN 0.058 nan 8.280 nan 0.000 0.537 146 S N 0.000 115.801 115.700 0.169 0.000 2.498 146 S HA 0.000 4.471 4.470 0.002 0.000 0.327 146 S CA 0.000 58.260 58.200 0.100 0.000 1.107 146 S CB 0.000 63.245 63.200 0.076 0.000 0.593 146 S HN 0.000 nan 8.310 nan 0.000 0.517