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 3kxy_1_F DATA FIRST_RESID 2 DATA SEQUENCE DLTSKVNRLL AEFAGRIGLP SLSLDEEGMA SLLFDEQVGV TLLLLAERER DATA SEQUENCE LLLEADVVGI DVLGEGIFRQ LASFNRHWHR FDLHFGFDEL TGKVQLYAQI DATA SEQUENCE LAAQLTLECF EATLANLLDH AEFWQRLLPC AS 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.297 176.300 -0.005 0.000 2.045 2 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 2 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 3 L N 1.960 123.180 121.223 -0.005 0.000 2.131 3 L HA 0.056 4.396 4.340 -0.000 0.000 0.210 3 L C 2.034 178.897 176.870 -0.011 0.000 1.092 3 L CA 2.339 57.175 54.840 -0.007 0.000 0.759 3 L CB -0.956 41.101 42.059 -0.004 0.000 0.903 3 L HN 0.003 nan 8.230 nan 0.000 0.435 4 T N -1.586 112.962 114.554 -0.009 0.000 2.803 4 T HA -0.180 4.169 4.350 -0.000 0.000 0.269 4 T C 2.087 176.778 174.700 -0.015 0.000 1.052 4 T CA 1.478 63.571 62.100 -0.012 0.000 1.136 4 T CB -0.283 68.581 68.868 -0.006 0.000 0.864 4 T HN 0.464 nan 8.240 nan 0.000 0.467 5 S N 0.442 116.135 115.700 -0.012 0.000 2.387 5 S HA -0.033 4.436 4.470 -0.000 0.000 0.226 5 S C 2.055 176.645 174.600 -0.017 0.000 1.026 5 S CA 1.134 59.327 58.200 -0.012 0.000 0.972 5 S CB -0.163 63.032 63.200 -0.008 0.000 0.814 5 S HN 0.502 nan 8.310 nan 0.000 0.477 6 K N 0.474 120.863 120.400 -0.019 0.000 2.103 6 K HA -0.011 4.308 4.320 -0.000 0.000 0.204 6 K C 1.843 178.418 176.600 -0.042 0.000 1.052 6 K CA 1.352 57.625 56.287 -0.023 0.000 0.945 6 K CB -0.129 32.360 32.500 -0.018 0.000 0.722 6 K HN 0.296 nan 8.250 nan 0.000 0.443 7 V N 2.039 121.924 119.914 -0.049 0.000 2.358 7 V HA -0.206 3.913 4.120 -0.000 0.000 0.246 7 V C 1.829 177.870 176.094 -0.089 0.000 1.047 7 V CA 1.737 63.988 62.300 -0.082 0.000 1.035 7 V CB -0.625 31.157 31.823 -0.069 0.000 0.658 7 V HN 0.379 nan 8.190 nan 0.000 0.452 8 N N 0.198 118.867 118.700 -0.052 0.000 2.223 8 N HA -0.147 4.593 4.740 -0.000 0.000 0.185 8 N C 1.937 177.429 175.510 -0.030 0.000 1.016 8 N CA 1.139 54.167 53.050 -0.037 0.000 0.863 8 N CB -0.453 38.023 38.487 -0.019 0.000 0.983 8 N HN 0.416 nan 8.380 nan 0.000 0.429 9 R N 0.340 120.822 120.500 -0.029 0.000 2.092 9 R HA -0.069 4.271 4.340 -0.000 0.000 0.231 9 R C 1.899 178.185 176.300 -0.024 0.000 1.119 9 R CA 0.782 56.870 56.100 -0.019 0.000 0.970 9 R CB -0.245 30.046 30.300 -0.015 0.000 0.864 9 R HN 0.130 nan 8.270 nan 0.000 0.440 10 L N 1.090 122.278 121.223 -0.059 0.000 2.005 10 L HA -0.097 4.243 4.340 -0.000 0.000 0.207 10 L C 2.036 178.854 176.870 -0.088 0.000 1.072 10 L CA 1.622 56.406 54.840 -0.093 0.000 0.744 10 L CB -0.479 41.469 42.059 -0.184 0.000 0.895 10 L HN 0.182 nan 8.230 nan 0.000 0.433 11 L N -0.566 120.584 121.223 -0.122 0.000 2.131 11 L HA -0.164 4.175 4.340 -0.000 0.000 0.210 11 L C 2.646 179.579 176.870 0.104 0.000 1.092 11 L CA 1.019 55.840 54.840 -0.030 0.000 0.759 11 L CB -1.034 40.993 42.059 -0.054 0.000 0.903 11 L HN 0.389 nan 8.230 nan 0.000 0.435 12 A N 0.295 123.141 122.820 0.044 0.000 1.877 12 A HA -0.208 4.112 4.320 -0.000 0.000 0.216 12 A C 2.185 179.799 177.584 0.050 0.000 1.186 12 A CA 1.608 53.669 52.037 0.041 0.000 0.620 12 A CB -0.393 18.617 19.000 0.017 0.000 0.822 12 A HN 0.453 nan 8.150 nan 0.000 0.443 13 E N -1.288 118.946 120.200 0.057 0.000 2.077 13 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 13 E C 1.808 178.468 176.600 0.100 0.000 0.989 13 E CA 1.363 57.800 56.400 0.063 0.000 0.800 13 E CB -0.328 29.409 29.700 0.061 0.000 0.746 13 E HN 0.717 nan 8.360 nan 0.000 0.452 14 F N 1.839 121.794 119.950 0.009 0.000 2.134 14 F HA -0.169 4.358 4.527 -0.000 0.000 0.299 14 F C 2.234 178.075 175.800 0.068 0.000 1.097 14 F CA 1.423 59.460 58.000 0.062 0.000 1.264 14 F CB -0.336 38.712 39.000 0.081 0.000 1.001 14 F HN -0.059 nan 8.300 nan 0.000 0.479 15 A N 0.596 123.389 122.820 -0.045 0.000 1.908 15 A HA -0.081 4.239 4.320 -0.000 0.000 0.218 15 A C 2.505 179.982 177.584 -0.179 0.000 1.181 15 A CA 1.819 53.764 52.037 -0.154 0.000 0.627 15 A CB -1.866 17.142 19.000 0.014 0.000 0.818 15 A HN 0.541 nan 8.150 nan 0.000 0.445 16 G N -0.610 108.133 108.800 -0.096 0.000 2.418 16 G HA2 -0.211 3.748 3.960 -0.000 0.000 0.217 16 G HA3 -0.211 3.748 3.960 -0.000 0.000 0.217 16 G C 1.768 176.608 174.900 -0.100 0.000 1.158 16 G CA 0.913 45.968 45.100 -0.075 0.000 0.771 16 G HN 0.602 nan 8.290 nan 0.000 0.545 17 R N -0.651 119.777 120.500 -0.121 0.000 2.090 17 R HA 0.118 4.458 4.340 -0.000 0.000 0.228 17 R C 2.325 178.527 176.300 -0.164 0.000 1.110 17 R CA 0.759 56.796 56.100 -0.105 0.000 0.973 17 R CB -0.318 29.952 30.300 -0.050 0.000 0.869 17 R HN 0.373 nan 8.270 nan 0.000 0.440 18 I N -0.386 119.982 120.570 -0.337 0.000 2.617 18 I HA 0.028 4.198 4.170 -0.000 0.000 0.256 18 I C 1.254 177.256 176.117 -0.192 0.000 1.167 18 I CA 1.574 62.672 61.300 -0.336 0.000 1.469 18 I CB 0.245 37.825 38.000 -0.699 0.000 1.098 18 I HN 0.401 nan 8.210 nan 0.000 0.436 19 G N -0.526 108.170 108.800 -0.173 0.000 2.255 19 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.196 19 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.196 19 G C 0.356 175.196 174.900 -0.100 0.000 0.998 19 G CA -0.022 45.014 45.100 -0.108 0.000 0.656 19 G HN 0.250 nan 8.290 nan 0.000 0.490 20 L N 1.354 122.500 121.223 -0.128 0.000 2.456 20 L HA 0.238 4.578 4.340 -0.000 0.000 0.272 20 L C -0.444 176.391 176.870 -0.059 0.000 1.189 20 L CA -1.411 53.377 54.840 -0.087 0.000 0.846 20 L CB 0.781 42.793 42.059 -0.078 0.000 1.111 20 L HN -0.045 nan 8.230 nan 0.000 0.475 21 P HA -0.095 nan 4.420 nan 0.000 0.214 21 P C -0.186 177.104 177.300 -0.017 0.000 1.163 21 P CA 0.923 64.007 63.100 -0.026 0.000 0.883 21 P CB 0.259 31.947 31.700 -0.019 0.000 0.788 22 S N -2.649 113.046 115.700 -0.007 0.000 2.588 22 S HA 0.631 5.101 4.470 -0.000 0.000 0.269 22 S C -1.805 172.811 174.600 0.026 0.000 1.157 22 S CA -0.831 57.373 58.200 0.007 0.000 0.824 22 S CB 1.315 64.518 63.200 0.005 0.000 1.126 22 S HN -0.064 nan 8.310 nan 0.000 0.464 23 L N 1.234 122.482 121.223 0.042 0.000 2.528 23 L HA 0.808 5.147 4.340 -0.000 0.000 0.267 23 L C -1.158 175.736 176.870 0.041 0.000 0.961 23 L CA 0.286 55.165 54.840 0.064 0.000 0.866 23 L CB 1.616 43.758 42.059 0.139 0.000 1.248 23 L HN 0.959 nan 8.230 nan 0.000 0.404 24 S N 4.024 119.742 115.700 0.030 0.000 2.595 24 S HA 0.722 5.192 4.470 -0.000 0.000 0.281 24 S C -0.985 173.624 174.600 0.015 0.000 1.117 24 S CA -0.693 57.516 58.200 0.015 0.000 0.873 24 S CB 1.991 65.197 63.200 0.010 0.000 1.108 24 S HN 0.515 nan 8.310 nan 0.000 0.477 25 L N 2.974 124.201 121.223 0.007 0.000 2.305 25 L HA 0.344 4.684 4.340 -0.000 0.000 0.281 25 L C 0.429 177.305 176.870 0.010 0.000 1.085 25 L CA -0.832 54.014 54.840 0.010 0.000 0.813 25 L CB 0.402 42.463 42.059 0.003 0.000 1.157 25 L HN 0.712 nan 8.230 nan 0.000 0.436 26 D N 2.448 122.856 120.400 0.013 0.000 2.314 26 D HA -0.090 4.550 4.640 -0.000 0.000 0.252 26 D C 1.081 177.387 176.300 0.009 0.000 1.295 26 D CA -0.323 53.683 54.000 0.011 0.000 0.995 26 D CB 0.364 41.172 40.800 0.013 0.000 1.125 26 D HN 0.596 nan 8.370 nan 0.000 0.537 27 E N -0.083 120.122 120.200 0.008 0.000 2.160 27 E HA -0.258 4.091 4.350 -0.000 0.000 0.195 27 E C 1.200 177.805 176.600 0.008 0.000 0.991 27 E CA 1.169 57.573 56.400 0.007 0.000 0.810 27 E CB -0.532 29.171 29.700 0.006 0.000 0.742 27 E HN 0.557 nan 8.360 nan 0.000 0.466 28 E N 0.607 120.813 120.200 0.010 0.000 2.418 28 E HA -0.012 4.337 4.350 -0.000 0.000 0.197 28 E C 0.939 177.547 176.600 0.013 0.000 1.026 28 E CA 0.933 57.340 56.400 0.012 0.000 0.862 28 E CB -0.152 29.556 29.700 0.014 0.000 0.799 28 E HN 0.571 nan 8.360 nan 0.000 0.518 29 G N 1.978 110.786 108.800 0.013 0.000 2.149 29 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.235 29 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.235 29 G C 0.262 175.173 174.900 0.019 0.000 1.018 29 G CA 0.738 45.846 45.100 0.013 0.000 0.728 29 G HN 0.314 nan 8.290 nan 0.000 0.508 30 M N -1.623 117.991 119.600 0.023 0.000 2.457 30 M HA 0.886 5.366 4.480 -0.000 0.000 0.300 30 M C -0.322 175.999 176.300 0.035 0.000 1.141 30 M CA -0.632 54.687 55.300 0.032 0.000 0.901 30 M CB 2.416 35.037 32.600 0.035 0.000 1.687 30 M HN 1.008 nan 8.290 nan 0.000 0.449 31 A N 1.465 124.314 122.820 0.047 0.000 2.384 31 A HA 0.910 5.230 4.320 -0.000 0.000 0.312 31 A C -1.013 176.612 177.584 0.067 0.000 1.113 31 A CA -0.760 51.309 52.037 0.054 0.000 0.779 31 A CB 2.059 21.095 19.000 0.061 0.000 1.307 31 A HN 0.852 nan 8.150 nan 0.000 0.436 32 S N -0.071 115.666 115.700 0.063 0.000 2.536 32 S HA 0.795 5.265 4.470 -0.000 0.000 0.287 32 S C -1.260 173.376 174.600 0.060 0.000 1.101 32 S CA -0.454 57.785 58.200 0.065 0.000 0.950 32 S CB 0.500 63.726 63.200 0.044 0.000 1.056 32 S HN 0.619 nan 8.310 nan 0.000 0.481 33 L N 3.096 124.366 121.223 0.077 0.000 2.393 33 L HA 0.691 5.031 4.340 -0.000 0.000 0.260 33 L C -1.520 175.358 176.870 0.013 0.000 1.002 33 L CA -1.025 53.825 54.840 0.016 0.000 0.818 33 L CB 2.088 44.170 42.059 0.039 0.000 1.369 33 L HN 0.520 nan 8.230 nan 0.000 0.412 34 L N 1.675 122.831 121.223 -0.111 0.000 2.342 34 L HA 0.567 4.907 4.340 -0.000 0.000 0.276 34 L C -1.338 175.446 176.870 -0.143 0.000 0.997 34 L CA 0.129 54.944 54.840 -0.040 0.000 0.838 34 L CB 1.051 43.096 42.059 -0.024 0.000 1.224 34 L HN 0.206 nan 8.230 nan 0.000 0.416 35 F N 3.717 123.690 119.950 0.038 0.000 2.408 35 F HA 0.352 4.878 4.527 -0.000 0.000 0.344 35 F C 0.837 176.653 175.800 0.027 0.000 1.112 35 F CA -0.247 57.777 58.000 0.040 0.000 1.096 35 F CB 1.022 40.049 39.000 0.044 0.000 1.129 35 F HN 0.582 nan 8.300 nan 0.000 0.486 36 D N 1.781 122.285 120.400 0.173 0.000 2.882 36 D HA -0.264 4.376 4.640 -0.000 0.000 0.229 36 D C 0.436 176.776 176.300 0.066 0.000 1.167 36 D CA 1.379 55.443 54.000 0.106 0.000 0.759 36 D CB -1.235 39.632 40.800 0.113 0.000 1.088 36 D HN 0.757 nan 8.370 nan 0.000 0.425 37 E N -2.268 117.960 120.200 0.047 0.000 3.065 37 E HA -0.324 4.025 4.350 -0.000 0.000 0.277 37 E C 1.293 177.914 176.600 0.035 0.000 1.008 37 E CA 1.723 58.139 56.400 0.028 0.000 0.864 37 E CB -1.258 28.451 29.700 0.016 0.000 1.439 37 E HN 0.852 nan 8.360 nan 0.000 0.445 38 Q N -2.239 117.594 119.800 0.055 0.000 1.982 38 Q HA 0.258 4.598 4.340 -0.000 0.000 0.208 38 Q C -0.181 175.855 176.000 0.059 0.000 0.751 38 Q CA -0.041 55.790 55.803 0.047 0.000 0.914 38 Q CB 0.988 29.748 28.738 0.037 0.000 1.207 38 Q HN 0.079 nan 8.270 nan 0.000 0.433 39 V N 1.803 121.774 119.914 0.094 0.000 2.376 39 V HA 0.634 4.753 4.120 -0.000 0.000 0.287 39 V C 0.090 176.264 176.094 0.134 0.000 1.015 39 V CA -0.481 61.880 62.300 0.102 0.000 0.834 39 V CB 1.422 33.310 31.823 0.108 0.000 1.001 39 V HN 0.307 nan 8.190 nan 0.000 0.428 40 G N 4.147 112.997 108.800 0.084 0.000 2.350 40 G HA2 0.511 4.471 3.960 -0.000 0.000 0.306 40 G HA3 0.511 4.471 3.960 -0.000 0.000 0.306 40 G C -0.626 174.324 174.900 0.083 0.000 1.094 40 G CA -0.194 44.956 45.100 0.083 0.000 0.953 40 G HN 0.518 nan 8.290 nan 0.000 0.420 41 V N 2.240 122.244 119.914 0.150 0.000 2.398 41 V HA 0.559 4.679 4.120 -0.000 0.000 0.286 41 V C 0.350 176.514 176.094 0.116 0.000 1.026 41 V CA -0.601 61.776 62.300 0.127 0.000 0.868 41 V CB 1.707 33.652 31.823 0.203 0.000 0.982 41 V HN 0.720 nan 8.190 nan 0.000 0.443 42 T N 6.817 121.413 114.554 0.070 0.000 2.791 42 T HA 0.600 4.950 4.350 -0.000 0.000 0.288 42 T C -0.601 174.146 174.700 0.079 0.000 0.999 42 T CA -0.417 61.727 62.100 0.073 0.000 0.952 42 T CB 0.190 69.090 68.868 0.053 0.000 0.938 42 T HN 0.427 nan 8.240 nan 0.000 0.444 43 L N 5.195 126.476 121.223 0.097 0.000 2.326 43 L HA 0.626 4.966 4.340 -0.000 0.000 0.278 43 L C -0.441 176.475 176.870 0.077 0.000 1.092 43 L CA -0.972 53.930 54.840 0.103 0.000 0.810 43 L CB 1.158 43.297 42.059 0.134 0.000 1.153 43 L HN 0.465 nan 8.230 nan 0.000 0.439 44 L N 4.695 125.962 121.223 0.074 0.000 2.406 44 L HA 0.530 4.870 4.340 -0.000 0.000 0.272 44 L C -1.192 175.707 176.870 0.048 0.000 0.980 44 L CA -0.446 54.428 54.840 0.056 0.000 0.831 44 L CB 1.808 43.902 42.059 0.058 0.000 1.253 44 L HN 0.429 nan 8.230 nan 0.000 0.406 45 L N 6.004 127.248 121.223 0.034 0.000 2.282 45 L HA 0.594 4.934 4.340 -0.000 0.000 0.288 45 L C -1.379 175.503 176.870 0.020 0.000 1.033 45 L CA -0.080 54.775 54.840 0.025 0.000 0.807 45 L CB 1.169 43.236 42.059 0.013 0.000 1.209 45 L HN 0.609 nan 8.230 nan 0.000 0.423 46 L N 6.632 127.867 121.223 0.020 0.000 2.313 46 L HA 0.473 4.813 4.340 -0.000 0.000 0.273 46 L C 1.232 178.109 176.870 0.011 0.000 1.028 46 L CA -0.317 54.532 54.840 0.015 0.000 0.871 46 L CB 1.294 43.362 42.059 0.015 0.000 1.242 46 L HN 0.891 nan 8.230 nan 0.000 0.434 47 A N 2.053 124.878 122.820 0.008 0.000 1.902 47 A HA -0.131 4.188 4.320 -0.000 0.000 0.217 47 A C 2.019 179.606 177.584 0.005 0.000 1.181 47 A CA 1.267 53.307 52.037 0.005 0.000 0.623 47 A CB -0.063 18.939 19.000 0.004 0.000 0.818 47 A HN 0.709 nan 8.150 nan 0.000 0.443 48 E N -0.059 120.144 120.200 0.005 0.000 2.031 48 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 48 E C 2.048 178.650 176.600 0.004 0.000 0.994 48 E CA 0.800 57.202 56.400 0.003 0.000 0.800 48 E CB -0.484 29.218 29.700 0.003 0.000 0.752 48 E HN 0.389 nan 8.360 nan 0.000 0.447 49 R N 0.680 121.183 120.500 0.005 0.000 2.237 49 R HA -0.065 4.275 4.340 -0.000 0.000 0.219 49 R C 0.107 176.412 176.300 0.007 0.000 1.080 49 R CA 0.363 56.466 56.100 0.005 0.000 0.995 49 R CB -0.204 30.100 30.300 0.006 0.000 0.875 49 R HN 0.366 nan 8.270 nan 0.000 0.462 50 E N -0.087 120.118 120.200 0.008 0.000 2.553 50 E HA -0.220 4.130 4.350 -0.000 0.000 0.264 50 E C -0.700 175.908 176.600 0.014 0.000 1.068 50 E CA 0.579 56.985 56.400 0.009 0.000 0.774 50 E CB -0.837 28.867 29.700 0.007 0.000 1.349 50 E HN 0.400 nan 8.360 nan 0.000 0.404 51 R N -0.067 120.444 120.500 0.018 0.000 2.836 51 R HA 0.739 5.079 4.340 -0.000 0.000 0.269 51 R C -1.068 175.252 176.300 0.032 0.000 1.010 51 R CA -1.247 54.868 56.100 0.026 0.000 0.930 51 R CB 1.341 31.657 30.300 0.028 0.000 1.218 51 R HN -0.004 nan 8.270 nan 0.000 0.473 52 L N 1.834 123.084 121.223 0.045 0.000 2.349 52 L HA 0.454 4.794 4.340 -0.000 0.000 0.278 52 L C -1.412 175.502 176.870 0.073 0.000 0.996 52 L CA -0.457 54.419 54.840 0.059 0.000 0.825 52 L CB 1.530 43.632 42.059 0.072 0.000 1.243 52 L HN 0.494 nan 8.230 nan 0.000 0.412 53 L N 5.897 127.164 121.223 0.073 0.000 2.289 53 L HA 0.493 4.833 4.340 -0.000 0.000 0.285 53 L C -0.971 175.952 176.870 0.088 0.000 1.049 53 L CA -0.734 54.156 54.840 0.083 0.000 0.804 53 L CB 1.415 43.524 42.059 0.084 0.000 1.195 53 L HN 0.482 nan 8.230 nan 0.000 0.428 54 L N 3.651 124.917 121.223 0.071 0.000 2.305 54 L HA 0.419 4.759 4.340 -0.000 0.000 0.284 54 L C -0.153 176.728 176.870 0.018 0.000 1.013 54 L CA -0.052 54.808 54.840 0.034 0.000 0.819 54 L CB 1.495 43.532 42.059 -0.037 0.000 1.227 54 L HN 0.518 nan 8.230 nan 0.000 0.417 55 E N 2.158 122.364 120.200 0.010 0.000 2.195 55 E HA 0.815 5.165 4.350 -0.000 0.000 0.271 55 E C -0.876 175.651 176.600 -0.121 0.000 0.923 55 E CA -0.954 55.398 56.400 -0.079 0.000 0.790 55 E CB 2.310 32.014 29.700 0.006 0.000 1.155 55 E HN 0.606 nan 8.360 nan 0.000 0.402 56 A N 3.010 125.693 122.820 -0.227 0.000 2.353 56 A HA 0.360 4.680 4.320 -0.000 0.000 0.299 56 A C -1.195 176.286 177.584 -0.171 0.000 1.089 56 A CA -0.951 50.995 52.037 -0.152 0.000 0.736 56 A CB 0.826 19.743 19.000 -0.138 0.000 1.195 56 A HN 0.513 nan 8.150 nan 0.000 0.447 57 D N 2.266 122.611 120.400 -0.090 0.000 2.390 57 D HA 0.328 4.967 4.640 -0.000 0.000 0.249 57 D C 1.189 177.467 176.300 -0.036 0.000 1.144 57 D CA 0.016 53.974 54.000 -0.069 0.000 0.880 57 D CB 1.541 42.323 40.800 -0.030 0.000 1.182 57 D HN 0.145 nan 8.370 nan 0.000 0.451 58 V N 2.035 121.934 119.914 -0.025 0.000 2.607 58 V HA 0.162 4.282 4.120 -0.000 0.000 0.228 58 V C 0.590 176.703 176.094 0.031 0.000 1.106 58 V CA 0.375 62.689 62.300 0.023 0.000 1.141 58 V CB 0.169 32.029 31.823 0.062 0.000 0.808 58 V HN 0.329 nan 8.190 nan 0.000 0.501 59 V N -0.565 119.370 119.914 0.035 0.000 2.932 59 V HA 0.707 4.827 4.120 -0.000 0.000 0.307 59 V C 0.130 176.251 176.094 0.045 0.000 1.147 59 V CA -0.387 61.930 62.300 0.029 0.000 0.951 59 V CB 1.391 33.223 31.823 0.015 0.000 1.031 59 V HN 0.480 nan 8.190 nan 0.000 0.426 60 G N 1.332 110.158 108.800 0.043 0.000 2.544 60 G HA2 0.348 4.308 3.960 -0.000 0.000 0.242 60 G HA3 0.348 4.308 3.960 -0.000 0.000 0.242 60 G C 0.903 175.856 174.900 0.089 0.000 1.247 60 G CA -0.045 45.097 45.100 0.071 0.000 0.840 60 G HN 0.897 nan 8.290 nan 0.000 0.578 61 I N 0.316 120.987 120.570 0.168 0.000 2.361 61 I HA -0.171 3.999 4.170 -0.000 0.000 0.251 61 I C 2.330 178.483 176.117 0.059 0.000 1.133 61 I CA 2.112 63.496 61.300 0.141 0.000 1.413 61 I CB -0.107 38.075 38.000 0.303 0.000 1.073 61 I HN 0.713 nan 8.210 nan 0.000 0.424 62 D N 0.446 120.888 120.400 0.070 0.000 2.149 62 D HA -0.200 4.440 4.640 -0.000 0.000 0.198 62 D C 1.951 178.261 176.300 0.017 0.000 0.990 62 D CA 1.416 55.442 54.000 0.043 0.000 0.839 62 D CB -0.836 39.991 40.800 0.044 0.000 0.948 62 D HN 0.274 nan 8.370 nan 0.000 0.460 63 V N 0.367 120.288 119.914 0.012 0.000 2.515 63 V HA -0.070 4.050 4.120 -0.000 0.000 0.250 63 V C 1.384 177.466 176.094 -0.020 0.000 1.058 63 V CA 0.757 63.056 62.300 -0.003 0.000 1.064 63 V CB -0.673 31.148 31.823 -0.002 0.000 0.675 63 V HN 0.234 nan 8.190 nan 0.000 0.461 64 L N 0.368 121.570 121.223 -0.036 0.000 2.397 64 L HA 0.495 4.835 4.340 -0.000 0.000 0.271 64 L C 0.996 177.824 176.870 -0.070 0.000 1.148 64 L CA 0.066 54.863 54.840 -0.072 0.000 0.825 64 L CB 0.253 42.232 42.059 -0.132 0.000 1.117 64 L HN 0.227 nan 8.230 nan 0.000 0.456 65 G N 0.868 109.626 108.800 -0.069 0.000 2.562 65 G HA2 0.172 4.132 3.960 -0.000 0.000 0.275 65 G HA3 0.172 4.132 3.960 -0.000 0.000 0.275 65 G C -0.332 174.526 174.900 -0.069 0.000 1.196 65 G CA -0.466 44.602 45.100 -0.053 0.000 0.908 65 G HN 0.529 nan 8.290 nan 0.000 0.524 66 E N -0.638 119.539 120.200 -0.038 0.000 2.415 66 E HA 0.342 4.692 4.350 -0.000 0.000 0.262 66 E C 1.211 177.789 176.600 -0.037 0.000 1.038 66 E CA 1.194 57.580 56.400 -0.024 0.000 0.921 66 E CB 0.974 30.673 29.700 -0.001 0.000 0.950 66 E HN 1.117 nan 8.360 nan 0.000 0.438 67 G N 3.411 112.197 108.800 -0.022 0.000 2.157 67 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.239 67 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.239 67 G C 0.810 175.653 174.900 -0.095 0.000 0.982 67 G CA 0.314 45.393 45.100 -0.035 0.000 0.650 67 G HN 0.525 nan 8.290 nan 0.000 0.527 68 I N -0.054 120.405 120.570 -0.185 0.000 2.252 68 I HA 0.165 4.335 4.170 -0.000 0.000 0.245 68 I C 2.343 178.247 176.117 -0.355 0.000 1.102 68 I CA 1.593 62.700 61.300 -0.322 0.000 1.385 68 I CB -0.361 37.345 38.000 -0.491 0.000 1.064 68 I HN 0.187 nan 8.210 nan 0.000 0.414 69 F N 0.701 120.561 119.950 -0.150 0.000 2.146 69 F HA -0.092 4.435 4.527 -0.000 0.000 0.298 69 F C 2.693 178.415 175.800 -0.129 0.000 1.096 69 F CA 1.741 59.652 58.000 -0.147 0.000 1.275 69 F CB -0.944 37.952 39.000 -0.173 0.000 1.008 69 F HN -0.006 nan 8.300 nan 0.000 0.480 70 R N 0.492 121.026 120.500 0.056 0.000 2.152 70 R HA -0.203 4.137 4.340 -0.000 0.000 0.232 70 R C 2.171 178.391 176.300 -0.133 0.000 1.117 70 R CA 1.474 57.558 56.100 -0.027 0.000 0.981 70 R CB -0.266 30.018 30.300 -0.027 0.000 0.870 70 R HN 0.415 nan 8.270 nan 0.000 0.451 71 Q N 0.055 119.733 119.800 -0.203 0.000 2.163 71 Q HA -0.016 4.324 4.340 -0.000 0.000 0.198 71 Q C 2.027 177.641 176.000 -0.644 0.000 0.954 71 Q CA 0.624 56.182 55.803 -0.409 0.000 0.851 71 Q CB 0.166 28.717 28.738 -0.311 0.000 0.928 71 Q HN 0.392 nan 8.270 nan 0.000 0.459 72 L N 0.175 121.205 121.223 -0.323 0.000 2.201 72 L HA -0.092 4.248 4.340 -0.000 0.000 0.212 72 L C 2.345 179.163 176.870 -0.086 0.000 1.105 72 L CA 0.818 55.535 54.840 -0.205 0.000 0.775 72 L CB -0.388 41.577 42.059 -0.156 0.000 0.913 72 L HN 0.259 nan 8.230 nan 0.000 0.440 73 A N -0.956 121.814 122.820 -0.084 0.000 2.016 73 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 73 A C 2.468 180.029 177.584 -0.038 0.000 1.162 73 A CA 1.453 53.489 52.037 -0.001 0.000 0.662 73 A CB -0.287 18.715 19.000 0.004 0.000 0.812 73 A HN 0.325 nan 8.150 nan 0.000 0.450 74 S N -0.417 115.160 115.700 -0.205 0.000 2.402 74 S HA -0.049 4.421 4.470 -0.000 0.000 0.229 74 S C 1.486 176.051 174.600 -0.059 0.000 1.021 74 S CA 1.177 59.263 58.200 -0.189 0.000 0.974 74 S CB -0.455 62.537 63.200 -0.347 0.000 0.800 74 S HN 0.548 nan 8.310 nan 0.000 0.484 75 F N 2.523 122.500 119.950 0.046 0.000 2.128 75 F HA 0.030 4.557 4.527 -0.000 0.000 0.295 75 F C 2.232 178.235 175.800 0.338 0.000 1.100 75 F CA 0.398 58.472 58.000 0.123 0.000 1.260 75 F CB -1.114 37.704 39.000 -0.303 0.000 1.009 75 F HN 0.128 nan 8.300 nan 0.000 0.476 76 N N 0.283 119.262 118.700 0.465 0.000 2.334 76 N HA -0.180 4.560 4.740 -0.000 0.000 0.187 76 N C 2.014 177.754 175.510 0.384 0.000 1.016 76 N CA 0.563 53.898 53.050 0.474 0.000 0.879 76 N CB -0.393 38.317 38.487 0.372 0.000 0.965 76 N HN 0.117 nan 8.380 nan 0.000 0.438 77 R N 0.352 120.983 120.500 0.219 0.000 2.159 77 R HA -0.107 4.233 4.340 -0.000 0.000 0.237 77 R C 0.418 176.539 176.300 -0.298 0.000 1.131 77 R CA 1.446 57.528 56.100 -0.029 0.000 0.982 77 R CB -0.017 30.186 30.300 -0.161 0.000 0.868 77 R HN 0.525 nan 8.270 nan 0.000 0.453 78 H N -4.420 114.767 119.070 0.195 0.000 3.794 78 H HA 0.069 4.625 4.556 -0.000 0.000 0.258 78 H C 1.076 176.441 175.328 0.062 0.000 1.120 78 H CA -0.357 55.711 56.048 0.034 0.000 1.166 78 H CB -0.085 29.808 29.762 0.219 0.000 1.517 78 H HN 0.109 nan 8.280 nan 0.000 0.615 79 W N 3.141 124.585 121.300 0.241 0.000 2.800 79 W HA -0.076 4.584 4.660 -0.000 0.000 0.249 79 W C 1.205 177.901 176.519 0.295 0.000 1.294 79 W CA 1.262 58.844 57.345 0.395 0.000 1.402 79 W CB 0.125 29.881 29.460 0.493 0.000 1.126 79 W HN 0.493 nan 8.180 nan 0.000 0.652 80 H N -0.924 118.378 119.070 0.386 0.000 2.559 80 H HA 0.000 4.556 4.556 -0.000 0.000 0.273 80 H C 1.911 177.290 175.328 0.085 0.000 1.000 80 H CA 0.353 56.536 56.048 0.225 0.000 1.195 80 H CB -0.543 29.318 29.762 0.165 0.000 1.368 80 H HN 0.153 nan 8.280 nan 0.000 0.592 81 R N 0.432 120.846 120.500 -0.144 0.000 2.189 81 R HA -0.041 4.299 4.340 -0.000 0.000 0.218 81 R C 0.530 176.587 176.300 -0.405 0.000 1.074 81 R CA 0.574 56.523 56.100 -0.250 0.000 0.991 81 R CB -0.027 30.030 30.300 -0.405 0.000 0.883 81 R HN 0.250 nan 8.270 nan 0.000 0.457 82 F N 0.670 120.456 119.950 -0.273 0.000 2.693 82 F HA 0.145 4.672 4.527 -0.000 0.000 0.303 82 F C 0.015 175.677 175.800 -0.229 0.000 1.097 82 F CA -0.178 57.619 58.000 -0.338 0.000 1.330 82 F CB 0.560 39.144 39.000 -0.694 0.000 1.067 82 F HN -0.023 nan 8.300 nan 0.000 0.565 83 D N 0.835 121.255 120.400 0.033 0.000 3.017 83 D HA -0.173 4.467 4.640 -0.000 0.000 0.220 83 D C -0.480 175.870 176.300 0.084 0.000 1.141 83 D CA 0.692 54.730 54.000 0.063 0.000 0.848 83 D CB -1.565 39.245 40.800 0.017 0.000 1.102 83 D HN 0.239 nan 8.370 nan 0.000 0.427 84 L N -0.419 120.884 121.223 0.134 0.000 2.415 84 L HA 0.720 5.060 4.340 -0.000 0.000 0.256 84 L C -0.105 176.964 176.870 0.331 0.000 1.010 84 L CA -1.119 53.794 54.840 0.122 0.000 0.826 84 L CB 2.392 44.440 42.059 -0.018 0.000 1.405 84 L HN 0.190 nan 8.230 nan 0.000 0.410 85 H N -1.124 118.039 119.070 0.156 0.000 3.064 85 H HA 0.556 5.111 4.556 -0.000 0.000 0.352 85 H C -1.796 173.589 175.328 0.095 0.000 1.260 85 H CA -0.797 55.386 56.048 0.225 0.000 1.160 85 H CB 0.974 30.907 29.762 0.286 0.000 1.879 85 H HN 0.182 nan 8.280 nan 0.000 0.544 86 F N 0.929 121.029 119.950 0.250 0.000 2.375 86 F HA 0.661 5.188 4.527 -0.000 0.000 0.333 86 F C 1.237 177.261 175.800 0.373 0.000 1.104 86 F CA 1.081 59.168 58.000 0.145 0.000 1.149 86 F CB 1.707 40.709 39.000 0.003 0.000 1.190 86 F HN 0.915 nan 8.300 nan 0.000 0.533 87 G N 1.238 110.408 108.800 0.617 0.000 2.921 87 G HA2 0.652 4.612 3.960 -0.000 0.000 0.291 87 G HA3 0.652 4.612 3.960 -0.000 0.000 0.291 87 G C -2.374 172.911 174.900 0.641 0.000 1.370 87 G CA -0.608 44.913 45.100 0.701 0.000 0.847 87 G HN 0.422 nan 8.290 nan 0.000 0.532 88 F N 0.100 120.277 119.950 0.379 0.000 2.608 88 F HA 0.577 5.103 4.527 -0.000 0.000 0.309 88 F C -1.911 174.030 175.800 0.235 0.000 1.103 88 F CA -0.988 57.197 58.000 0.309 0.000 0.954 88 F CB 2.700 41.934 39.000 0.390 0.000 1.267 88 F HN 0.382 nan 8.300 nan 0.000 0.444 89 D N 4.209 124.227 120.400 -0.635 0.000 2.453 89 D HA 0.215 4.854 4.640 -0.000 0.000 0.238 89 D C 0.549 176.485 176.300 -0.606 0.000 1.088 89 D CA -0.135 53.621 54.000 -0.407 0.000 0.854 89 D CB 1.205 41.877 40.800 -0.212 0.000 1.076 89 D HN 0.563 nan 8.370 nan 0.000 0.533 90 E N 2.617 122.686 120.200 -0.219 0.000 2.265 90 E HA -0.151 4.199 4.350 -0.000 0.000 0.196 90 E C 1.560 178.133 176.600 -0.044 0.000 0.996 90 E CA 0.430 56.817 56.400 -0.023 0.000 0.832 90 E CB 0.359 30.115 29.700 0.092 0.000 0.756 90 E HN 0.447 nan 8.360 nan 0.000 0.491 91 L N 0.803 121.981 121.223 -0.075 0.000 2.179 91 L HA -0.040 4.300 4.340 -0.000 0.000 0.208 91 L C 2.076 178.916 176.870 -0.050 0.000 1.096 91 L CA 1.872 56.688 54.840 -0.040 0.000 0.779 91 L CB -0.203 41.839 42.059 -0.028 0.000 0.922 91 L HN 0.132 nan 8.230 nan 0.000 0.443 92 T N -5.215 109.276 114.554 -0.104 0.000 3.040 92 T HA 0.320 4.669 4.350 -0.000 0.000 0.266 92 T C 1.306 175.947 174.700 -0.099 0.000 1.005 92 T CA 0.209 62.259 62.100 -0.082 0.000 0.906 92 T CB 0.007 68.830 68.868 -0.075 0.000 1.082 92 T HN 0.425 nan 8.240 nan 0.000 0.531 93 G N 2.383 111.067 108.800 -0.195 0.000 2.305 93 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.287 93 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.287 93 G C -0.191 174.655 174.900 -0.091 0.000 1.036 93 G CA 0.026 45.062 45.100 -0.106 0.000 0.887 93 G HN 0.559 nan 8.290 nan 0.000 0.505 94 K N 0.225 120.442 120.400 -0.305 0.000 2.265 94 K HA 0.479 4.799 4.320 -0.000 0.000 0.267 94 K C 0.372 176.947 176.600 -0.041 0.000 0.994 94 K CA -0.755 55.470 56.287 -0.103 0.000 0.860 94 K CB 2.228 34.674 32.500 -0.089 0.000 1.099 94 K HN 0.048 nan 8.250 nan 0.000 0.448 95 V N 4.369 124.385 119.914 0.171 0.000 2.521 95 V HA 0.028 4.148 4.120 -0.000 0.000 0.286 95 V C 0.351 176.489 176.094 0.073 0.000 1.034 95 V CA 0.127 62.574 62.300 0.245 0.000 1.045 95 V CB 0.521 32.454 31.823 0.184 0.000 0.974 95 V HN 0.641 nan 8.190 nan 0.000 0.480 96 Q N 4.280 124.082 119.800 0.003 0.000 2.433 96 Q HA 0.685 5.025 4.340 -0.000 0.000 0.279 96 Q C -1.334 174.315 176.000 -0.585 0.000 1.105 96 Q CA -0.909 54.691 55.803 -0.339 0.000 0.815 96 Q CB 2.931 31.324 28.738 -0.574 0.000 1.403 96 Q HN 0.553 nan 8.270 nan 0.000 0.435 97 L N 1.938 122.733 121.223 -0.712 0.000 2.313 97 L HA 0.517 4.857 4.340 -0.000 0.000 0.283 97 L C -1.322 175.103 176.870 -0.743 0.000 1.013 97 L CA -0.676 53.720 54.840 -0.740 0.000 0.816 97 L CB 0.710 42.431 42.059 -0.563 0.000 1.236 97 L HN 0.567 nan 8.230 nan 0.000 0.419 98 Y N 1.794 121.838 120.300 -0.427 0.000 2.446 98 Y HA 0.794 5.344 4.550 -0.000 0.000 0.338 98 Y C 0.254 175.995 175.900 -0.264 0.000 1.055 98 Y CA -0.736 57.158 58.100 -0.343 0.000 1.101 98 Y CB 2.078 40.301 38.460 -0.395 0.000 1.221 98 Y HN 0.568 nan 8.280 nan 0.000 0.460 99 A N 2.119 124.961 122.820 0.037 0.000 2.572 99 A HA 0.769 5.089 4.320 -0.000 0.000 0.295 99 A C -1.551 176.072 177.584 0.066 0.000 1.072 99 A CA -0.895 51.162 52.037 0.033 0.000 0.691 99 A CB 1.960 20.941 19.000 -0.031 0.000 1.291 99 A HN 0.737 nan 8.150 nan 0.000 0.404 100 Q N 0.461 120.301 119.800 0.066 0.000 2.421 100 Q HA 0.849 5.188 4.340 -0.000 0.000 0.280 100 Q C -1.709 174.322 176.000 0.051 0.000 1.085 100 Q CA -0.763 55.079 55.803 0.065 0.000 0.807 100 Q CB 2.120 30.901 28.738 0.072 0.000 1.405 100 Q HN 0.584 nan 8.270 nan 0.000 0.419 101 I N 2.634 123.238 120.570 0.056 0.000 2.500 101 I HA 0.291 4.461 4.170 -0.000 0.000 0.286 101 I C -0.591 175.554 176.117 0.047 0.000 1.063 101 I CA -0.858 60.475 61.300 0.055 0.000 1.062 101 I CB 1.669 39.718 38.000 0.081 0.000 1.223 101 I HN 0.556 nan 8.210 nan 0.000 0.435 102 L N 4.619 125.863 121.223 0.036 0.000 2.439 102 L HA 0.256 4.595 4.340 -0.000 0.000 0.269 102 L C 1.622 178.508 176.870 0.026 0.000 1.179 102 L CA -0.082 54.774 54.840 0.027 0.000 0.828 102 L CB 0.902 42.973 42.059 0.020 0.000 1.106 102 L HN 0.755 nan 8.230 nan 0.000 0.467 103 A N 2.420 125.252 122.820 0.020 0.000 2.216 103 A HA -0.022 4.298 4.320 -0.000 0.000 0.214 103 A C 2.113 179.706 177.584 0.014 0.000 1.160 103 A CA 1.400 53.446 52.037 0.015 0.000 0.725 103 A CB -0.434 18.572 19.000 0.010 0.000 0.784 103 A HN 0.910 nan 8.150 nan 0.000 0.472 104 A N -1.133 121.696 122.820 0.014 0.000 2.067 104 A HA 0.046 4.365 4.320 -0.000 0.000 0.217 104 A C 1.827 179.419 177.584 0.015 0.000 1.156 104 A CA 1.391 53.435 52.037 0.012 0.000 0.683 104 A CB -0.065 18.941 19.000 0.010 0.000 0.808 104 A HN 0.530 nan 8.150 nan 0.000 0.455 105 Q N -1.272 118.540 119.800 0.020 0.000 2.189 105 Q HA 0.377 4.717 4.340 -0.000 0.000 0.223 105 Q C 0.206 176.225 176.000 0.033 0.000 0.828 105 Q CA -0.226 55.591 55.803 0.023 0.000 0.967 105 Q CB 0.467 29.218 28.738 0.022 0.000 1.139 105 Q HN 0.556 nan 8.270 nan 0.000 0.497 106 L N 2.142 123.385 121.223 0.034 0.000 2.597 106 L HA 0.127 4.467 4.340 -0.000 0.000 0.271 106 L C -0.943 175.950 176.870 0.037 0.000 1.157 106 L CA 0.776 55.642 54.840 0.043 0.000 0.928 106 L CB 0.298 42.375 42.059 0.031 0.000 1.216 106 L HN 0.071 nan 8.230 nan 0.000 0.481 107 T N 4.145 118.733 114.554 0.057 0.000 2.841 107 T HA 0.193 4.543 4.350 -0.000 0.000 0.296 107 T C 0.498 175.248 174.700 0.084 0.000 1.166 107 T CA -0.681 61.450 62.100 0.052 0.000 1.007 107 T CB 1.652 70.548 68.868 0.047 0.000 1.253 107 T HN 0.490 nan 8.240 nan 0.000 0.511 108 L N 1.413 122.680 121.223 0.073 0.000 2.042 108 L HA -0.060 4.280 4.340 -0.000 0.000 0.210 108 L C 2.111 179.081 176.870 0.166 0.000 1.076 108 L CA 2.047 56.955 54.840 0.113 0.000 0.749 108 L CB -0.748 41.369 42.059 0.096 0.000 0.893 108 L HN 0.756 nan 8.230 nan 0.000 0.432 109 E N -1.551 118.719 120.200 0.117 0.000 2.046 109 E HA -0.231 4.119 4.350 -0.000 0.000 0.190 109 E C 2.338 178.994 176.600 0.092 0.000 0.982 109 E CA 1.319 57.781 56.400 0.102 0.000 0.800 109 E CB -0.551 29.189 29.700 0.068 0.000 0.756 109 E HN 0.659 nan 8.360 nan 0.000 0.449 110 C N 0.741 120.093 119.300 0.087 0.000 2.413 110 C HA -0.159 4.301 4.460 -0.000 0.000 0.277 110 C C 2.480 177.514 174.990 0.073 0.000 1.265 110 C CA 0.594 59.651 59.018 0.066 0.000 1.752 110 C CB -1.147 26.630 27.740 0.062 0.000 1.998 110 C HN 0.461 nan 8.230 nan 0.000 0.489 111 F N 1.747 121.679 119.950 -0.030 0.000 2.113 111 F HA -0.040 4.486 4.527 -0.000 0.000 0.297 111 F C 2.280 178.028 175.800 -0.086 0.000 1.103 111 F CA 2.184 60.141 58.000 -0.072 0.000 1.248 111 F CB -0.531 38.407 39.000 -0.104 0.000 0.999 111 F HN 0.297 nan 8.300 nan 0.000 0.475 112 E N 0.110 120.313 120.200 0.005 0.000 2.208 112 E HA -0.112 4.238 4.350 -0.000 0.000 0.193 112 E C 2.254 178.793 176.600 -0.102 0.000 0.988 112 E CA 0.788 57.158 56.400 -0.050 0.000 0.828 112 E CB -0.295 29.507 29.700 0.169 0.000 0.763 112 E HN 0.508 nan 8.360 nan 0.000 0.478 113 A N 0.726 123.508 122.820 -0.063 0.000 1.970 113 A HA -0.082 4.238 4.320 -0.000 0.000 0.216 113 A C 2.272 179.797 177.584 -0.099 0.000 1.170 113 A CA 1.278 53.282 52.037 -0.054 0.000 0.645 113 A CB -0.398 18.592 19.000 -0.016 0.000 0.816 113 A HN 0.120 nan 8.150 nan 0.000 0.447 114 T N 0.005 114.469 114.554 -0.150 0.000 2.896 114 T HA -0.042 4.308 4.350 -0.000 0.000 0.263 114 T C 1.815 176.365 174.700 -0.249 0.000 1.050 114 T CA 1.261 63.262 62.100 -0.166 0.000 1.140 114 T CB -0.253 68.525 68.868 -0.150 0.000 0.877 114 T HN 0.271 nan 8.240 nan 0.000 0.457 115 L N 1.833 122.806 121.223 -0.416 0.000 2.005 115 L HA 0.138 4.478 4.340 -0.000 0.000 0.207 115 L C 2.661 179.330 176.870 -0.336 0.000 1.072 115 L CA 1.941 56.493 54.840 -0.479 0.000 0.744 115 L CB -1.162 40.453 42.059 -0.740 0.000 0.895 115 L HN 0.215 nan 8.230 nan 0.000 0.433 116 A N -0.474 122.196 122.820 -0.250 0.000 1.908 116 A HA -0.305 4.015 4.320 -0.000 0.000 0.218 116 A C 2.200 179.723 177.584 -0.101 0.000 1.181 116 A CA 2.082 54.021 52.037 -0.163 0.000 0.627 116 A CB -1.092 17.857 19.000 -0.085 0.000 0.818 116 A HN 0.646 nan 8.150 nan 0.000 0.445 117 N N -0.562 118.095 118.700 -0.072 0.000 2.188 117 N HA -0.122 4.618 4.740 -0.000 0.000 0.184 117 N C 1.526 177.066 175.510 0.050 0.000 1.018 117 N CA 1.406 54.468 53.050 0.020 0.000 0.858 117 N CB -0.316 38.178 38.487 0.011 0.000 0.989 117 N HN 0.323 nan 8.380 nan 0.000 0.426 118 L N 0.474 121.658 121.223 -0.064 0.000 2.046 118 L HA 0.010 4.350 4.340 -0.000 0.000 0.208 118 L C 1.876 178.722 176.870 -0.040 0.000 1.077 118 L CA 1.471 56.267 54.840 -0.072 0.000 0.747 118 L CB -0.615 41.351 42.059 -0.156 0.000 0.896 118 L HN 0.268 nan 8.230 nan 0.000 0.432 119 L N -0.814 120.339 121.223 -0.118 0.000 2.093 119 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 119 L C 2.245 179.107 176.870 -0.014 0.000 1.085 119 L CA 1.163 55.936 54.840 -0.112 0.000 0.755 119 L CB -0.881 41.033 42.059 -0.240 0.000 0.904 119 L HN 0.268 nan 8.230 nan 0.000 0.435 120 D N -0.856 119.546 120.400 0.002 0.000 2.123 120 D HA -0.190 4.449 4.640 -0.000 0.000 0.196 120 D C 2.153 178.457 176.300 0.007 0.000 0.992 120 D CA 1.342 55.337 54.000 -0.009 0.000 0.833 120 D CB -0.224 40.553 40.800 -0.039 0.000 0.954 120 D HN 0.421 nan 8.370 nan 0.000 0.455 121 H N -0.096 119.007 119.070 0.055 0.000 2.403 121 H HA 0.147 4.703 4.556 -0.000 0.000 0.298 121 H C 2.020 177.532 175.328 0.306 0.000 1.059 121 H CA 0.972 57.145 56.048 0.208 0.000 1.363 121 H CB 0.243 30.178 29.762 0.290 0.000 1.410 121 H HN 0.076 nan 8.280 nan 0.000 0.528 122 A N 1.261 124.237 122.820 0.261 0.000 1.877 122 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 122 A C 2.290 179.966 177.584 0.152 0.000 1.186 122 A CA 1.695 53.834 52.037 0.170 0.000 0.620 122 A CB -0.437 18.591 19.000 0.047 0.000 0.822 122 A HN 0.469 nan 8.150 nan 0.000 0.443 123 E N -1.240 119.022 120.200 0.104 0.000 2.077 123 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 123 E C 1.789 178.421 176.600 0.054 0.000 0.989 123 E CA 1.425 57.864 56.400 0.065 0.000 0.800 123 E CB -0.270 29.455 29.700 0.042 0.000 0.746 123 E HN 0.617 nan 8.360 nan 0.000 0.452 124 F N -0.251 119.643 119.950 -0.094 0.000 2.075 124 F HA -0.154 4.373 4.527 -0.000 0.000 0.297 124 F C 1.645 177.305 175.800 -0.234 0.000 1.113 124 F CA 1.754 59.618 58.000 -0.225 0.000 1.218 124 F CB -0.581 38.188 39.000 -0.386 0.000 0.984 124 F HN 0.067 nan 8.300 nan 0.000 0.472 125 W N 0.754 121.962 121.300 -0.154 0.000 2.436 125 W HA -0.092 4.568 4.660 -0.000 0.000 0.284 125 W C 2.709 179.091 176.519 -0.229 0.000 1.225 125 W CA 1.149 58.323 57.345 -0.285 0.000 1.271 125 W CB -0.592 28.860 29.460 -0.013 0.000 1.114 125 W HN 0.118 nan 8.180 nan 0.000 0.559 126 Q N 0.691 120.545 119.800 0.091 0.000 2.170 126 Q HA -0.247 4.092 4.340 -0.000 0.000 0.203 126 Q C 2.237 178.213 176.000 -0.040 0.000 0.976 126 Q CA 1.447 57.271 55.803 0.034 0.000 0.858 126 Q CB -0.040 28.721 28.738 0.038 0.000 0.907 126 Q HN 0.044 nan 8.270 nan 0.000 0.433 127 R N -0.070 120.361 120.500 -0.115 0.000 2.127 127 R HA 0.023 4.363 4.340 -0.000 0.000 0.217 127 R C 1.777 177.960 176.300 -0.195 0.000 1.074 127 R CA 0.892 56.906 56.100 -0.143 0.000 0.991 127 R CB -0.192 30.013 30.300 -0.158 0.000 0.895 127 R HN 0.392 nan 8.270 nan 0.000 0.450 128 L N -0.945 120.093 121.223 -0.308 0.000 2.362 128 L HA 0.225 4.565 4.340 -0.000 0.000 0.204 128 L C 1.772 178.550 176.870 -0.154 0.000 1.060 128 L CA 0.408 55.050 54.840 -0.330 0.000 0.827 128 L CB -0.132 41.507 42.059 -0.701 0.000 1.027 128 L HN 0.183 nan 8.230 nan 0.000 0.474 129 L N 0.573 121.762 121.223 -0.057 0.000 1.997 129 L HA -0.202 4.138 4.340 -0.000 0.000 0.216 129 L C -0.276 176.577 176.870 -0.029 0.000 1.074 129 L CA 1.784 56.629 54.840 0.009 0.000 0.763 129 L CB -1.738 40.336 42.059 0.025 0.000 0.890 129 L HN 0.259 nan 8.230 nan 0.000 0.434 130 P HA -0.161 nan 4.420 nan 0.000 0.216 130 P C 0.283 177.562 177.300 -0.035 0.000 1.154 130 P CA 1.334 64.413 63.100 -0.034 0.000 0.865 130 P CB -0.073 31.607 31.700 -0.032 0.000 0.789 131 C N -0.363 118.912 119.300 -0.042 0.000 2.955 131 C HA 0.784 5.244 4.460 -0.000 0.000 0.262 131 C C 0.188 175.158 174.990 -0.035 0.000 1.279 131 C CA -0.750 58.246 59.018 -0.037 0.000 1.615 131 C CB -1.102 26.614 27.740 -0.040 0.000 1.755 131 C HN 0.183 nan 8.230 nan 0.000 0.452 132 A N 1.603 124.413 122.820 -0.017 0.000 2.456 132 A HA 0.903 5.222 4.320 -0.000 0.000 0.288 132 A C -0.582 177.018 177.584 0.026 0.000 1.042 132 A CA -0.076 51.966 52.037 0.008 0.000 0.738 132 A CB 1.486 20.502 19.000 0.026 0.000 1.266 132 A HN 0.610 nan 8.150 nan 0.000 0.407 133 S N 0.000 115.715 115.700 0.025 0.000 2.498 133 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 133 S CA 0.000 58.211 58.200 0.018 0.000 1.107 133 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 133 S HN 0.000 nan 8.310 nan 0.000 0.517