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 2q48_1_B DATA FIRST_RESID 22 DATA SEQUENCE VFTEFKQXLL VEAQKVGDAV TFYKSAFGAI ESGHSLXXXX XXXXXXXHVL DATA SEQUENCE SSELNLAGSS FVVCDVSSLP GFSTAKSEGS GVTFLLGTKD AEAAVAKAVD DATA SEQUENCE AGAVKVEVTE AEVELGFKGK VTDPFGVTWI FAE 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 22 V HA 0.000 nan 4.120 nan 0.000 0.244 22 V C 0.000 175.815 176.094 -0.465 0.000 1.182 22 V CA 0.000 62.082 62.300 -0.363 0.000 1.235 22 V CB 0.000 31.731 31.823 -0.153 0.000 1.184 23 F N 2.059 122.018 119.950 0.016 0.000 2.420 23 F HA 0.558 5.084 4.527 -0.001 0.000 0.342 23 F C 1.472 177.296 175.800 0.041 0.000 1.113 23 F CA -0.169 57.850 58.000 0.033 0.000 1.059 23 F CB 2.160 41.183 39.000 0.039 0.000 1.128 23 F HN 0.672 nan 8.300 nan 0.000 0.475 24 T N -1.794 112.901 114.554 0.236 0.000 3.065 24 T HA 0.178 4.528 4.350 -0.000 0.000 0.252 24 T C 0.033 174.820 174.700 0.145 0.000 1.099 24 T CA 0.122 62.309 62.100 0.145 0.000 1.063 24 T CB -0.375 68.551 68.868 0.098 0.000 0.948 24 T HN 0.681 nan 8.240 nan 0.000 0.506 25 E N -0.148 120.162 120.200 0.184 0.000 2.390 25 E HA 0.554 4.903 4.350 -0.000 0.000 0.280 25 E C -1.992 174.730 176.600 0.204 0.000 0.992 25 E CA -1.261 55.228 56.400 0.148 0.000 0.790 25 E CB 1.431 31.182 29.700 0.086 0.000 1.248 25 E HN 0.075 nan 8.360 nan 0.000 0.447 26 F N 1.788 121.746 119.950 0.013 0.000 2.671 26 F HA 0.513 5.039 4.527 -0.002 0.000 0.332 26 F C -1.724 174.072 175.800 -0.008 0.000 1.189 26 F CA -0.463 57.523 58.000 -0.022 0.000 0.988 26 F CB 1.366 40.354 39.000 -0.020 0.000 1.258 26 F HN 0.457 nan 8.300 nan 0.000 0.471 27 K N 5.554 125.648 120.400 -0.510 0.000 2.471 27 K HA 0.299 4.619 4.320 -0.000 0.000 0.252 27 K C -0.809 175.524 176.600 -0.445 0.000 0.938 27 K CA -0.944 55.077 56.287 -0.442 0.000 0.796 27 K CB 3.100 35.484 32.500 -0.193 0.000 1.161 27 K HN 0.749 nan 8.250 nan 0.000 0.425 31 L N 5.655 126.897 121.223 0.031 0.000 2.276 31 L HA 0.834 5.174 4.340 -0.000 0.000 0.286 31 L C 0.084 176.998 176.870 0.073 0.000 1.061 31 L CA -0.731 54.111 54.840 0.003 0.000 0.807 31 L CB 1.499 43.547 42.059 -0.019 0.000 1.177 31 L HN 0.571 nan 8.230 nan 0.000 0.429 32 V N -0.249 119.704 119.914 0.065 0.000 3.074 32 V HA 0.493 4.613 4.120 -0.000 0.000 0.314 32 V C -0.156 175.995 176.094 0.096 0.000 1.117 32 V CA -1.084 61.294 62.300 0.129 0.000 1.014 32 V CB 1.762 33.647 31.823 0.103 0.000 1.057 32 V HN 0.807 nan 8.190 nan 0.000 0.438 33 E N 1.622 121.906 120.200 0.140 0.000 2.534 33 E HA 0.247 4.597 4.350 -0.000 0.000 0.264 33 E C 0.536 177.158 176.600 0.036 0.000 0.981 33 E CA 0.270 56.721 56.400 0.085 0.000 0.948 33 E CB 0.762 30.523 29.700 0.101 0.000 0.934 33 E HN 1.358 nan 8.360 nan 0.000 0.459 34 A N 4.083 126.905 122.820 0.003 0.000 2.565 34 A HA -0.087 4.233 4.320 -0.000 0.000 0.237 34 A C 0.464 177.989 177.584 -0.098 0.000 1.053 34 A CA 0.983 52.993 52.037 -0.045 0.000 0.755 34 A CB -0.022 18.951 19.000 -0.045 0.000 0.980 34 A HN 0.972 nan 8.150 nan 0.000 0.506 35 Q N -0.513 119.171 119.800 -0.193 0.000 2.362 35 Q HA -0.193 4.147 4.340 -0.000 0.000 0.220 35 Q C 0.291 176.207 176.000 -0.139 0.000 0.713 35 Q CA 1.558 57.125 55.803 -0.393 0.000 1.345 35 Q CB -1.017 27.386 28.738 -0.558 0.000 1.570 35 Q HN 0.719 nan 8.270 nan 0.000 0.701 36 K N 0.069 120.454 120.400 -0.025 0.000 2.373 36 K HA 0.240 4.560 4.320 -0.000 0.000 0.202 36 K C 1.384 177.995 176.600 0.017 0.000 1.025 36 K CA 0.161 56.488 56.287 0.066 0.000 1.115 36 K CB 0.579 33.194 32.500 0.192 0.000 0.858 36 K HN 0.104 nan 8.250 nan 0.000 0.525 37 V N 0.324 120.234 119.914 -0.007 0.000 2.490 37 V HA -0.179 3.941 4.120 -0.000 0.000 0.250 37 V C 2.136 178.231 176.094 0.000 0.000 1.061 37 V CA 2.345 64.627 62.300 -0.031 0.000 1.064 37 V CB -0.677 31.141 31.823 -0.008 0.000 0.670 37 V HN 0.407 nan 8.190 nan 0.000 0.461 38 G N -0.814 108.020 108.800 0.057 0.000 2.394 38 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.215 38 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.215 38 G C 1.291 176.238 174.900 0.079 0.000 1.165 38 G CA 0.722 45.870 45.100 0.080 0.000 0.784 38 G HN 0.459 nan 8.290 nan 0.000 0.535 39 D N 0.900 121.364 120.400 0.106 0.000 2.178 39 D HA -0.035 4.605 4.640 -0.000 0.000 0.201 39 D C 2.739 179.148 176.300 0.182 0.000 0.980 39 D CA 1.102 55.214 54.000 0.185 0.000 0.842 39 D CB -0.067 40.902 40.800 0.281 0.000 0.948 39 D HN 0.315 nan 8.370 nan 0.000 0.472 40 A N 0.361 123.098 122.820 -0.138 0.000 1.874 40 A HA -0.064 4.255 4.320 -0.000 0.000 0.214 40 A C 2.531 180.098 177.584 -0.027 0.000 1.189 40 A CA 0.701 52.427 52.037 -0.518 0.000 0.615 40 A CB -0.621 17.870 19.000 -0.848 0.000 0.830 40 A HN 0.108 nan 8.150 nan 0.000 0.443 41 V N 0.076 120.017 119.914 0.045 0.000 2.287 41 V HA -0.244 3.876 4.120 -0.000 0.000 0.248 41 V C 2.766 178.913 176.094 0.089 0.000 1.053 41 V CA 2.569 64.930 62.300 0.101 0.000 1.027 41 V CB -1.183 30.680 31.823 0.068 0.000 0.646 41 V HN 0.610 nan 8.190 nan 0.000 0.447 42 T N -0.127 114.473 114.554 0.075 0.000 2.821 42 T HA -0.176 4.174 4.350 -0.000 0.000 0.267 42 T C 1.652 176.369 174.700 0.030 0.000 1.046 42 T CA 1.854 63.986 62.100 0.054 0.000 1.139 42 T CB -0.375 68.532 68.868 0.065 0.000 0.871 42 T HN 0.488 nan 8.240 nan 0.000 0.454 43 F N 0.956 120.866 119.950 -0.066 0.000 2.113 43 F HA -0.104 4.422 4.527 -0.001 0.000 0.297 43 F C 1.930 177.609 175.800 -0.201 0.000 1.103 43 F CA 1.060 58.976 58.000 -0.140 0.000 1.248 43 F CB -0.413 38.526 39.000 -0.103 0.000 0.999 43 F HN 0.100 nan 8.300 nan 0.000 0.475 44 Y N 1.010 121.359 120.300 0.082 0.000 2.293 44 Y HA -0.137 4.413 4.550 -0.000 0.000 0.291 44 Y C 2.333 178.158 175.900 -0.126 0.000 1.137 44 Y CA 1.393 59.508 58.100 0.024 0.000 1.202 44 Y CB -0.861 37.801 38.460 0.337 0.000 0.990 44 Y HN 0.069 nan 8.280 nan 0.000 0.537 45 K N -0.728 119.683 120.400 0.018 0.000 2.026 45 K HA -0.161 4.159 4.320 -0.000 0.000 0.208 45 K C 2.517 179.030 176.600 -0.145 0.000 1.048 45 K CA 1.499 57.766 56.287 -0.034 0.000 0.929 45 K CB -0.394 32.090 32.500 -0.027 0.000 0.713 45 K HN 0.136 nan 8.250 nan 0.000 0.439 46 S N 0.610 116.158 115.700 -0.254 0.000 2.355 46 S HA -0.130 4.340 4.470 -0.000 0.000 0.222 46 S C 2.098 176.436 174.600 -0.437 0.000 1.031 46 S CA 1.271 59.288 58.200 -0.305 0.000 0.993 46 S CB -0.191 62.831 63.200 -0.297 0.000 0.859 46 S HN 0.359 nan 8.310 nan 0.000 0.453 47 A N -0.088 122.251 122.820 -0.802 0.000 1.897 47 A HA 0.184 4.504 4.320 -0.000 0.000 0.215 47 A C 1.470 178.592 177.584 -0.771 0.000 1.181 47 A CA 1.287 52.705 52.037 -1.031 0.000 0.620 47 A CB -0.529 17.337 19.000 -1.891 0.000 0.821 47 A HN 0.632 nan 8.150 nan 0.000 0.443 48 F N -1.697 118.122 119.950 -0.218 0.000 2.706 48 F HA 0.415 4.943 4.527 0.002 0.000 0.313 48 F C 1.616 177.376 175.800 -0.066 0.000 1.096 48 F CA -0.337 57.589 58.000 -0.125 0.000 1.219 48 F CB -0.164 38.740 39.000 -0.160 0.000 1.051 48 F HN 0.317 nan 8.300 nan 0.000 0.568 49 G N 1.238 110.066 108.800 0.047 0.000 2.198 49 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.260 49 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.260 49 G C 0.553 175.494 174.900 0.068 0.000 1.025 49 G CA 0.002 45.123 45.100 0.036 0.000 0.769 49 G HN 0.680 nan 8.290 nan 0.000 0.507 50 A N -0.808 122.082 122.820 0.117 0.000 2.492 50 A HA 0.608 4.928 4.320 -0.000 0.000 0.236 50 A C 0.603 178.207 177.584 0.033 0.000 1.078 50 A CA 0.553 52.653 52.037 0.104 0.000 0.773 50 A CB 0.372 19.474 19.000 0.171 0.000 1.023 50 A HN 0.938 nan 8.150 nan 0.000 0.504 51 I N 0.427 120.994 120.570 -0.004 0.000 2.436 51 I HA 0.202 4.371 4.170 -0.000 0.000 0.289 51 I C 0.105 176.183 176.117 -0.064 0.000 1.010 51 I CA -0.202 61.080 61.300 -0.030 0.000 1.098 51 I CB 1.829 39.814 38.000 -0.025 0.000 1.266 51 I HN 0.840 nan 8.210 nan 0.000 0.434 52 E N 4.070 124.226 120.200 -0.073 0.000 2.104 52 E HA 0.060 4.410 4.350 -0.000 0.000 0.278 52 E C 0.876 177.413 176.600 -0.104 0.000 1.127 52 E CA -0.145 56.194 56.400 -0.103 0.000 0.897 52 E CB 0.727 30.355 29.700 -0.120 0.000 1.043 52 E HN 0.704 nan 8.360 nan 0.000 0.410 53 S N 2.669 118.312 115.700 -0.095 0.000 2.562 53 S HA 0.245 4.715 4.470 -0.000 0.000 0.221 53 S C 0.731 175.288 174.600 -0.072 0.000 0.975 53 S CA 0.068 58.223 58.200 -0.076 0.000 0.918 53 S CB 0.431 63.592 63.200 -0.065 0.000 0.772 53 S HN 0.566 nan 8.310 nan 0.000 0.531 54 G N 0.186 108.934 108.800 -0.087 0.000 2.347 54 G HA2 0.467 4.427 3.960 -0.000 0.000 0.303 54 G HA3 0.467 4.427 3.960 -0.000 0.000 0.303 54 G C -1.236 173.667 174.900 0.005 0.000 1.481 54 G CA -0.571 44.492 45.100 -0.062 0.000 0.914 54 G HN 0.809 nan 8.290 nan 0.000 0.638 55 H N -2.289 116.759 119.070 -0.037 0.000 2.933 55 H HA 0.854 5.410 4.556 -0.000 0.000 0.310 55 H C -0.634 174.679 175.328 -0.026 0.000 1.351 55 H CA -0.572 55.454 56.048 -0.036 0.000 1.137 55 H CB 1.824 31.567 29.762 -0.031 0.000 1.853 55 H HN 1.168 nan 8.280 nan 0.000 0.539 56 S N 1.273 116.942 115.700 -0.052 0.000 2.614 56 S HA 0.456 4.925 4.470 -0.000 0.000 0.288 56 S C -0.998 173.463 174.600 -0.232 0.000 1.137 56 S CA -0.884 57.237 58.200 -0.131 0.000 0.992 56 S CB 1.692 64.863 63.200 -0.049 0.000 1.026 56 S HN 0.453 nan 8.310 nan 0.000 0.486 70 V N 3.050 123.019 119.914 0.092 0.000 2.427 70 V HA 0.180 4.299 4.120 -0.000 0.000 0.286 70 V C 1.569 177.656 176.094 -0.013 0.000 1.034 70 V CA -0.396 61.891 62.300 -0.021 0.000 0.893 70 V CB 1.739 33.560 31.823 -0.003 0.000 0.982 70 V HN 0.692 nan 8.190 nan 0.000 0.452 71 L N 3.716 124.911 121.223 -0.047 0.000 2.209 71 L HA 0.186 4.526 4.340 -0.000 0.000 0.207 71 L C 0.868 177.715 176.870 -0.038 0.000 1.094 71 L CA 1.125 55.944 54.840 -0.035 0.000 0.790 71 L CB 0.509 42.545 42.059 -0.038 0.000 0.932 71 L HN 0.921 nan 8.230 nan 0.000 0.447 72 S N -2.295 113.381 115.700 -0.040 0.000 2.578 72 S HA 0.512 4.982 4.470 -0.000 0.000 0.272 72 S C -0.770 173.830 174.600 -0.001 0.000 1.145 72 S CA -0.512 57.669 58.200 -0.031 0.000 0.835 72 S CB 1.582 64.756 63.200 -0.043 0.000 1.104 72 S HN 0.029 nan 8.310 nan 0.000 0.458 73 S N 0.141 115.831 115.700 -0.017 0.000 2.603 73 S HA 0.468 4.937 4.470 -0.000 0.000 0.274 73 S C -1.541 172.996 174.600 -0.105 0.000 1.168 73 S CA -0.431 57.766 58.200 -0.004 0.000 0.963 73 S CB 1.492 64.713 63.200 0.034 0.000 1.078 73 S HN 0.856 nan 8.310 nan 0.000 0.477 74 E N 4.433 124.566 120.200 -0.110 0.000 2.200 74 E HA 0.538 4.887 4.350 -0.000 0.000 0.283 74 E C -1.151 175.310 176.600 -0.233 0.000 1.015 74 E CA -0.502 55.787 56.400 -0.185 0.000 0.819 74 E CB 0.682 30.308 29.700 -0.123 0.000 1.081 74 E HN 0.615 nan 8.360 nan 0.000 0.397 75 L N 4.384 125.367 121.223 -0.400 0.000 2.341 75 L HA 0.430 4.770 4.340 -0.000 0.000 0.278 75 L C -0.440 176.263 176.870 -0.280 0.000 1.005 75 L CA -1.142 53.469 54.840 -0.383 0.000 0.818 75 L CB 1.604 43.279 42.059 -0.640 0.000 1.259 75 L HN 0.511 nan 8.230 nan 0.000 0.418 76 N N 3.765 122.385 118.700 -0.133 0.000 2.438 76 N HA 0.657 5.397 4.740 -0.000 0.000 0.282 76 N C -1.135 174.370 175.510 -0.008 0.000 1.037 76 N CA -0.354 52.661 53.050 -0.060 0.000 0.942 76 N CB 2.244 40.706 38.487 -0.042 0.000 1.136 76 N HN 0.295 nan 8.380 nan 0.000 0.481 77 L N 1.105 122.342 121.223 0.024 0.000 2.614 77 L HA 0.486 4.825 4.340 -0.000 0.000 0.264 77 L C -0.332 176.556 176.870 0.030 0.000 0.940 77 L CA -0.252 54.617 54.840 0.050 0.000 0.903 77 L CB 1.294 43.419 42.059 0.111 0.000 1.306 77 L HN 0.691 nan 8.230 nan 0.000 0.410 78 A N 3.733 126.570 122.820 0.029 0.000 2.640 78 A HA 0.206 4.526 4.320 -0.000 0.000 0.300 78 A C 1.718 179.314 177.584 0.019 0.000 1.499 78 A CA 1.721 53.773 52.037 0.025 0.000 0.759 78 A CB -2.155 16.860 19.000 0.025 0.000 1.048 78 A HN 2.700 nan 8.150 nan 0.000 0.450 79 G N -2.928 105.882 108.800 0.016 0.000 2.225 79 G HA2 -0.114 3.845 3.960 -0.000 0.000 0.254 79 G HA3 -0.114 3.845 3.960 -0.000 0.000 0.254 79 G C 0.694 175.602 174.900 0.013 0.000 0.988 79 G CA 1.116 46.225 45.100 0.015 0.000 0.625 79 G HN 1.915 nan 8.290 nan 0.000 0.527 80 S N -1.063 114.642 115.700 0.009 0.000 2.993 80 S HA 0.942 5.412 4.470 -0.000 0.000 0.281 80 S C 0.042 174.643 174.600 0.001 0.000 1.033 80 S CA 0.475 58.678 58.200 0.004 0.000 0.950 80 S CB 1.807 65.005 63.200 -0.004 0.000 1.349 80 S HN 1.895 nan 8.310 nan 0.000 0.652 81 S N -0.049 115.654 115.700 0.004 0.000 2.633 81 S HA 0.652 5.122 4.470 -0.000 0.000 0.271 81 S C -1.778 172.865 174.600 0.072 0.000 1.112 81 S CA -1.081 57.127 58.200 0.014 0.000 0.828 81 S CB 0.497 63.663 63.200 -0.058 0.000 1.086 81 S HN 0.970 nan 8.310 nan 0.000 0.461 82 F N -0.346 119.481 119.950 -0.205 0.000 2.626 82 F HA 0.884 5.411 4.527 -0.000 0.000 0.311 82 F C -0.717 174.997 175.800 -0.142 0.000 1.088 82 F CA -1.169 56.712 58.000 -0.200 0.000 0.949 82 F CB 1.006 39.850 39.000 -0.260 0.000 1.322 82 F HN 0.849 nan 8.300 nan 0.000 0.461 83 V N 0.456 120.312 119.914 -0.096 0.000 2.547 83 V HA 0.884 5.004 4.120 -0.000 0.000 0.299 83 V C -1.123 174.920 176.094 -0.086 0.000 1.040 83 V CA -0.889 61.310 62.300 -0.169 0.000 0.913 83 V CB 1.260 33.019 31.823 -0.107 0.000 0.992 83 V HN 0.834 nan 8.190 nan 0.000 0.449 84 V N 4.589 124.430 119.914 -0.122 0.000 2.459 84 V HA 0.679 4.799 4.120 -0.000 0.000 0.295 84 V C 0.083 176.154 176.094 -0.038 0.000 1.029 84 V CA -0.047 62.239 62.300 -0.023 0.000 0.874 84 V CB 1.304 33.122 31.823 -0.008 0.000 0.985 84 V HN 1.386 nan 8.190 nan 0.000 0.438 85 C N 1.780 121.060 119.300 -0.033 0.000 2.642 85 C HA 0.533 4.993 4.460 -0.000 0.000 0.344 85 C C -0.469 174.491 174.990 -0.051 0.000 1.110 85 C CA -1.104 57.881 59.018 -0.055 0.000 1.298 85 C CB 0.995 28.682 27.740 -0.088 0.000 1.827 85 C HN 0.853 nan 8.230 nan 0.000 0.467 86 D N 2.066 122.443 120.400 -0.040 0.000 2.531 86 D HA -0.057 4.583 4.640 -0.000 0.000 0.239 86 D C 1.048 177.329 176.300 -0.032 0.000 1.144 86 D CA 0.659 54.642 54.000 -0.028 0.000 0.869 86 D CB 1.530 42.310 40.800 -0.033 0.000 1.160 86 D HN 0.662 nan 8.370 nan 0.000 0.484 87 V N 3.948 123.854 119.914 -0.013 0.000 2.515 87 V HA -0.229 3.891 4.120 -0.000 0.000 0.250 87 V C 2.271 178.375 176.094 0.018 0.000 1.058 87 V CA 2.442 64.740 62.300 -0.003 0.000 1.064 87 V CB -0.490 31.356 31.823 0.038 0.000 0.675 87 V HN 0.755 nan 8.190 nan 0.000 0.461 88 S N 0.622 116.328 115.700 0.009 0.000 2.462 88 S HA -0.183 4.287 4.470 -0.000 0.000 0.243 88 S C 1.867 176.475 174.600 0.013 0.000 1.003 88 S CA 1.599 59.806 58.200 0.012 0.000 0.970 88 S CB -0.795 62.401 63.200 -0.006 0.000 0.762 88 S HN 0.910 nan 8.310 nan 0.000 0.510 89 S N 0.378 116.079 115.700 0.002 0.000 2.558 89 S HA 0.338 4.807 4.470 -0.000 0.000 0.217 89 S C 0.395 175.007 174.600 0.019 0.000 0.975 89 S CA -0.439 57.763 58.200 0.003 0.000 0.912 89 S CB -0.425 62.765 63.200 -0.017 0.000 0.776 89 S HN 0.512 nan 8.310 nan 0.000 0.526 90 L N 2.973 124.221 121.223 0.042 0.000 2.481 90 L HA 0.449 4.788 4.340 -0.000 0.000 0.255 90 L C -2.706 174.294 176.870 0.217 0.000 1.192 90 L CA -1.991 52.921 54.840 0.120 0.000 0.924 90 L CB 1.921 43.983 42.059 0.005 0.000 1.179 90 L HN 0.026 nan 8.230 nan 0.000 0.491 91 P HA 0.160 nan 4.420 nan 0.000 0.268 91 P C 0.780 178.145 177.300 0.109 0.000 1.204 91 P CA 0.855 64.022 63.100 0.111 0.000 0.768 91 P CB 1.754 33.492 31.700 0.064 0.000 0.842 92 G N 2.167 111.004 108.800 0.063 0.000 2.349 92 G HA2 -0.221 3.738 3.960 -0.000 0.000 0.213 92 G HA3 -0.221 3.738 3.960 -0.000 0.000 0.213 92 G C -0.046 174.818 174.900 -0.060 0.000 1.044 92 G CA -0.503 44.577 45.100 -0.034 0.000 0.633 92 G HN 0.434 nan 8.290 nan 0.000 0.506 93 F N 1.732 121.683 119.950 0.002 0.000 2.403 93 F HA 0.650 5.177 4.527 -0.001 0.000 0.320 93 F C 1.008 176.810 175.800 0.003 0.000 1.176 93 F CA 0.785 58.786 58.000 0.002 0.000 1.206 93 F CB 1.706 40.709 39.000 0.005 0.000 1.235 93 F HN 0.171 nan 8.300 nan 0.000 0.565 94 S N -0.524 115.322 115.700 0.244 0.000 2.571 94 S HA 0.254 4.724 4.470 -0.000 0.000 0.284 94 S C 0.587 175.262 174.600 0.126 0.000 1.128 94 S CA -0.195 58.085 58.200 0.133 0.000 0.970 94 S CB 1.175 64.418 63.200 0.071 0.000 1.039 94 S HN 0.791 nan 8.310 nan 0.000 0.485 95 T N 2.166 116.775 114.554 0.092 0.000 2.881 95 T HA 0.082 4.432 4.350 -0.000 0.000 0.270 95 T C 1.452 176.186 174.700 0.056 0.000 1.068 95 T CA 1.279 63.425 62.100 0.076 0.000 1.131 95 T CB -0.799 68.115 68.868 0.076 0.000 0.871 95 T HN 2.065 nan 8.240 nan 0.000 0.479 96 A N 0.835 123.682 122.820 0.045 0.000 2.861 96 A HA -0.287 4.033 4.320 -0.000 0.000 0.261 96 A C 1.466 179.059 177.584 0.014 0.000 1.351 96 A CA 1.830 53.881 52.037 0.023 0.000 0.904 96 A CB -2.680 16.328 19.000 0.015 0.000 1.076 96 A HN 0.670 nan 8.150 nan 0.000 0.729 97 K N 0.582 120.996 120.400 0.024 0.000 2.057 97 K HA -0.140 4.180 4.320 -0.000 0.000 0.206 97 K C 2.247 178.847 176.600 -0.000 0.000 1.050 97 K CA 1.869 58.165 56.287 0.015 0.000 0.935 97 K CB -0.258 32.259 32.500 0.029 0.000 0.715 97 K HN 1.056 nan 8.250 nan 0.000 0.439 98 S N 0.308 116.008 115.700 0.001 0.000 2.447 98 S HA -0.044 4.426 4.470 -0.000 0.000 0.233 98 S C 1.083 175.678 174.600 -0.008 0.000 1.006 98 S CA 0.750 58.947 58.200 -0.006 0.000 0.957 98 S CB 0.050 63.248 63.200 -0.004 0.000 0.773 98 S HN 0.277 nan 8.310 nan 0.000 0.507 99 E N 1.172 121.368 120.200 -0.006 0.000 2.548 99 E HA 0.345 4.695 4.350 -0.000 0.000 0.206 99 E C 0.705 177.296 176.600 -0.015 0.000 1.005 99 E CA 0.308 56.702 56.400 -0.010 0.000 0.951 99 E CB 0.325 30.020 29.700 -0.008 0.000 1.035 99 E HN 0.636 nan 8.360 nan 0.000 0.470 100 G N 2.287 111.077 108.800 -0.017 0.000 3.307 100 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.686 100 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.686 100 G C 0.109 174.990 174.900 -0.032 0.000 0.983 100 G CA 0.125 45.210 45.100 -0.026 0.000 0.804 100 G HN 0.248 nan 8.290 nan 0.000 0.531 101 S N 1.210 116.885 115.700 -0.041 0.000 2.730 101 S HA 0.821 5.291 4.470 -0.000 0.000 0.284 101 S C 1.346 175.891 174.600 -0.092 0.000 1.153 101 S CA 0.277 58.444 58.200 -0.054 0.000 0.995 101 S CB 2.181 65.352 63.200 -0.048 0.000 1.058 101 S HN 2.070 nan 8.310 nan 0.000 0.552 102 G N -0.211 108.522 108.800 -0.112 0.000 3.393 102 G HA2 0.362 4.322 3.960 -0.000 0.000 0.255 102 G HA3 0.362 4.322 3.960 -0.000 0.000 0.255 102 G C -0.193 174.562 174.900 -0.241 0.000 1.097 102 G CA -0.292 44.719 45.100 -0.149 0.000 0.780 102 G HN 0.612 nan 8.290 nan 0.000 0.540 103 V N 2.122 121.866 119.914 -0.284 0.000 2.446 103 V HA 0.303 4.423 4.120 -0.000 0.000 0.276 103 V C 0.113 175.777 176.094 -0.716 0.000 1.030 103 V CA 0.455 62.456 62.300 -0.498 0.000 1.033 103 V CB 0.460 32.019 31.823 -0.440 0.000 0.993 103 V HN 0.170 nan 8.190 nan 0.000 0.477 104 T N 6.269 120.299 114.554 -0.874 0.000 2.879 104 T HA 0.698 5.048 4.350 -0.000 0.000 0.290 104 T C -0.861 173.247 174.700 -0.986 0.000 0.993 104 T CA -0.248 61.370 62.100 -0.804 0.000 0.975 104 T CB 1.015 69.615 68.868 -0.448 0.000 0.981 104 T HN 0.255 nan 8.240 nan 0.000 0.439 105 F N 1.633 121.165 119.950 -0.697 0.000 2.577 105 F HA 0.710 5.235 4.527 -0.003 0.000 0.318 105 F C -0.307 175.200 175.800 -0.488 0.000 1.065 105 F CA -1.521 56.070 58.000 -0.681 0.000 0.929 105 F CB 1.620 39.922 39.000 -1.163 0.000 1.237 105 F HN 0.361 nan 8.300 nan 0.000 0.468 106 L N 3.092 124.252 121.223 -0.106 0.000 2.334 106 L HA 0.736 5.076 4.340 -0.000 0.000 0.276 106 L C -1.688 175.158 176.870 -0.040 0.000 1.014 106 L CA -0.550 54.213 54.840 -0.127 0.000 0.815 106 L CB 1.599 43.604 42.059 -0.090 0.000 1.268 106 L HN 0.561 nan 8.230 nan 0.000 0.428 107 L N 4.654 125.858 121.223 -0.030 0.000 2.441 107 L HA 0.499 4.839 4.340 -0.000 0.000 0.270 107 L C 0.079 177.045 176.870 0.160 0.000 0.973 107 L CA -0.605 54.261 54.840 0.044 0.000 0.842 107 L CB 1.882 43.944 42.059 0.006 0.000 1.239 107 L HN 0.735 nan 8.230 nan 0.000 0.406 108 G N 0.829 109.721 108.800 0.153 0.000 2.390 108 G HA2 0.505 4.465 3.960 -0.000 0.000 0.270 108 G HA3 0.505 4.465 3.960 -0.000 0.000 0.270 108 G C -0.463 174.539 174.900 0.170 0.000 1.211 108 G CA 0.022 45.228 45.100 0.176 0.000 0.842 108 G HN 0.440 nan 8.290 nan 0.000 0.519 109 T N 0.303 114.964 114.554 0.179 0.000 2.843 109 T HA 0.359 4.708 4.350 -0.000 0.000 0.302 109 T C 1.012 175.771 174.700 0.097 0.000 1.232 109 T CA -0.699 61.485 62.100 0.140 0.000 1.009 109 T CB 1.498 70.468 68.868 0.170 0.000 1.254 109 T HN 0.399 nan 8.240 nan 0.000 0.504 110 K N 0.445 120.884 120.400 0.065 0.000 2.103 110 K HA 0.073 4.393 4.320 -0.000 0.000 0.204 110 K C 0.042 176.663 176.600 0.035 0.000 1.052 110 K CA 0.683 56.997 56.287 0.044 0.000 0.945 110 K CB 0.174 32.692 32.500 0.030 0.000 0.722 110 K HN 0.422 nan 8.250 nan 0.000 0.443 111 D N -0.583 119.832 120.400 0.025 0.000 2.440 111 D HA 0.258 4.898 4.640 -0.000 0.000 0.252 111 D C 0.133 176.418 176.300 -0.025 0.000 1.180 111 D CA -0.244 53.758 54.000 0.003 0.000 0.894 111 D CB 1.498 42.290 40.800 -0.013 0.000 1.111 111 D HN 0.048 nan 8.370 nan 0.000 0.544 112 A N 3.487 126.307 122.820 0.001 0.000 1.877 112 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 112 A C 1.836 179.331 177.584 -0.148 0.000 1.186 112 A CA 1.399 53.413 52.037 -0.038 0.000 0.620 112 A CB -0.263 18.798 19.000 0.103 0.000 0.822 112 A HN 0.518 nan 8.150 nan 0.000 0.443 113 E N 0.425 120.584 120.200 -0.068 0.000 2.110 113 E HA -0.080 4.270 4.350 -0.000 0.000 0.193 113 E C 1.977 178.508 176.600 -0.115 0.000 0.988 113 E CA 1.517 57.872 56.400 -0.074 0.000 0.804 113 E CB -0.515 29.168 29.700 -0.027 0.000 0.745 113 E HN 0.467 nan 8.360 nan 0.000 0.458 114 A N 0.663 123.419 122.820 -0.107 0.000 1.902 114 A HA -0.063 4.257 4.320 -0.000 0.000 0.217 114 A C 2.431 179.914 177.584 -0.169 0.000 1.181 114 A CA 2.168 54.141 52.037 -0.106 0.000 0.623 114 A CB -0.955 18.001 19.000 -0.073 0.000 0.818 114 A HN 0.370 nan 8.150 nan 0.000 0.443 115 A N -0.765 121.891 122.820 -0.272 0.000 1.969 115 A HA 0.094 4.414 4.320 -0.000 0.000 0.218 115 A C 2.207 179.467 177.584 -0.541 0.000 1.169 115 A CA 1.527 53.315 52.037 -0.416 0.000 0.635 115 A CB -0.759 17.871 19.000 -0.617 0.000 0.810 115 A HN 0.336 nan 8.150 nan 0.000 0.445 116 V N -0.108 119.477 119.914 -0.549 0.000 2.261 116 V HA -0.259 3.861 4.120 -0.000 0.000 0.246 116 V C 3.065 179.089 176.094 -0.116 0.000 1.047 116 V CA 2.040 64.172 62.300 -0.280 0.000 1.015 116 V CB -1.143 30.603 31.823 -0.128 0.000 0.642 116 V HN 0.598 nan 8.190 nan 0.000 0.446 117 A N -0.599 122.155 122.820 -0.110 0.000 1.972 117 A HA -0.245 4.074 4.320 -0.000 0.000 0.219 117 A C 2.332 179.866 177.584 -0.084 0.000 1.169 117 A CA 2.048 54.043 52.037 -0.069 0.000 0.635 117 A CB -0.469 18.496 19.000 -0.059 0.000 0.810 117 A HN 0.531 nan 8.150 nan 0.000 0.446 118 K N -0.362 119.966 120.400 -0.119 0.000 2.097 118 K HA -0.048 4.272 4.320 -0.000 0.000 0.205 118 K C 2.052 178.542 176.600 -0.184 0.000 1.050 118 K CA 1.136 57.340 56.287 -0.138 0.000 0.938 118 K CB -0.252 32.164 32.500 -0.140 0.000 0.718 118 K HN 0.382 nan 8.250 nan 0.000 0.442 119 A N 0.364 123.083 122.820 -0.169 0.000 1.930 119 A HA -0.022 4.298 4.320 -0.000 0.000 0.215 119 A C 2.141 179.708 177.584 -0.029 0.000 1.176 119 A CA 0.855 52.776 52.037 -0.193 0.000 0.632 119 A CB -0.323 18.685 19.000 0.013 0.000 0.819 119 A HN 0.142 nan 8.150 nan 0.000 0.445 120 V N 0.723 120.642 119.914 0.007 0.000 2.343 120 V HA -0.256 3.864 4.120 -0.000 0.000 0.247 120 V C 2.297 178.401 176.094 0.017 0.000 1.051 120 V CA 2.488 64.811 62.300 0.038 0.000 1.036 120 V CB -0.704 31.134 31.823 0.026 0.000 0.654 120 V HN 0.709 nan 8.190 nan 0.000 0.451 121 D N 0.187 120.572 120.400 -0.025 0.000 2.218 121 D HA -0.115 4.525 4.640 -0.000 0.000 0.204 121 D C 1.868 178.152 176.300 -0.026 0.000 0.976 121 D CA 1.241 55.222 54.000 -0.032 0.000 0.853 121 D CB -0.041 40.725 40.800 -0.057 0.000 0.939 121 D HN 0.426 nan 8.370 nan 0.000 0.481 122 A N -1.312 121.484 122.820 -0.040 0.000 2.218 122 A HA 0.506 4.826 4.320 -0.000 0.000 0.209 122 A C 1.783 179.515 177.584 0.247 0.000 1.168 122 A CA 0.898 52.927 52.037 -0.014 0.000 0.804 122 A CB -0.021 18.736 19.000 -0.405 0.000 0.834 122 A HN 0.402 nan 8.150 nan 0.000 0.482 123 G N -2.431 106.484 108.800 0.192 0.000 2.227 123 G HA2 0.220 4.180 3.960 -0.000 0.000 0.168 123 G HA3 0.220 4.180 3.960 -0.000 0.000 0.168 123 G C 0.427 175.359 174.900 0.053 0.000 1.006 123 G CA 0.051 45.218 45.100 0.112 0.000 0.684 123 G HN 1.313 nan 8.290 nan 0.000 0.489 124 A N -0.242 122.685 122.820 0.178 0.000 2.313 124 A HA 0.750 5.070 4.320 -0.000 0.000 0.261 124 A C 0.309 177.946 177.584 0.087 0.000 1.090 124 A CA 0.292 52.406 52.037 0.130 0.000 0.807 124 A CB 1.003 20.174 19.000 0.286 0.000 1.055 124 A HN 1.105 nan 8.150 nan 0.000 0.492 125 V N 1.815 121.782 119.914 0.088 0.000 2.384 125 V HA 0.271 4.391 4.120 -0.000 0.000 0.287 125 V C 0.403 176.562 176.094 0.109 0.000 1.020 125 V CA -0.753 61.590 62.300 0.072 0.000 0.850 125 V CB 1.252 33.097 31.823 0.038 0.000 0.987 125 V HN 0.962 nan 8.190 nan 0.000 0.436 126 K N 3.504 123.962 120.400 0.097 0.000 2.436 126 K HA 0.372 4.692 4.320 -0.000 0.000 0.275 126 K C -0.957 175.704 176.600 0.101 0.000 0.999 126 K CA -0.114 56.240 56.287 0.112 0.000 0.980 126 K CB 0.855 33.403 32.500 0.079 0.000 0.919 126 K HN 0.496 nan 8.250 nan 0.000 0.484 127 V N 4.871 124.859 119.914 0.123 0.000 2.407 127 V HA 0.141 4.261 4.120 -0.000 0.000 0.291 127 V C -0.468 175.684 176.094 0.098 0.000 1.018 127 V CA -0.961 61.398 62.300 0.098 0.000 0.842 127 V CB 1.410 33.292 31.823 0.099 0.000 0.996 127 V HN 0.804 nan 8.190 nan 0.000 0.426 128 E N 3.168 123.413 120.200 0.074 0.000 2.414 128 E HA 0.180 4.529 4.350 -0.000 0.000 0.263 128 E C -0.088 176.558 176.600 0.077 0.000 1.000 128 E CA 0.025 56.467 56.400 0.071 0.000 0.914 128 E CB 1.726 31.457 29.700 0.052 0.000 0.948 128 E HN 0.618 nan 8.360 nan 0.000 0.444 129 V N 0.174 120.141 119.914 0.088 0.000 2.427 129 V HA 0.520 4.640 4.120 -0.000 0.000 0.286 129 V C 0.536 176.674 176.094 0.075 0.000 1.034 129 V CA -0.865 61.492 62.300 0.094 0.000 0.893 129 V CB 1.160 33.060 31.823 0.129 0.000 0.982 129 V HN 0.699 nan 8.190 nan 0.000 0.452 130 T N 0.360 114.955 114.554 0.067 0.000 2.862 130 T HA 0.379 4.729 4.350 -0.000 0.000 0.276 130 T C 0.865 175.597 174.700 0.053 0.000 0.974 130 T CA 0.308 62.440 62.100 0.053 0.000 0.966 130 T CB 1.435 70.329 68.868 0.044 0.000 1.072 130 T HN 0.764 nan 8.240 nan 0.000 0.538 131 E N 0.810 121.035 120.200 0.041 0.000 2.085 131 E HA -0.117 4.233 4.350 -0.000 0.000 0.194 131 E C 2.282 178.905 176.600 0.038 0.000 0.994 131 E CA 1.938 58.359 56.400 0.035 0.000 0.801 131 E CB -1.069 28.647 29.700 0.026 0.000 0.743 131 E HN 0.776 nan 8.360 nan 0.000 0.453 132 A N 0.619 123.463 122.820 0.040 0.000 1.948 132 A HA -0.243 4.076 4.320 -0.000 0.000 0.220 132 A C 1.985 179.605 177.584 0.061 0.000 1.177 132 A CA 1.938 54.000 52.037 0.042 0.000 0.636 132 A CB -0.626 18.398 19.000 0.040 0.000 0.815 132 A HN 0.397 nan 8.150 nan 0.000 0.449 133 E N -0.596 119.652 120.200 0.079 0.000 2.482 133 E HA 0.026 4.376 4.350 -0.000 0.000 0.196 133 E C 1.612 178.281 176.600 0.115 0.000 1.047 133 E CA 0.531 57.007 56.400 0.127 0.000 0.869 133 E CB 0.046 29.829 29.700 0.138 0.000 0.836 133 E HN 0.475 nan 8.360 nan 0.000 0.520 134 V N 1.063 121.017 119.914 0.066 0.000 2.446 134 V HA -0.175 3.945 4.120 -0.000 0.000 0.244 134 V C 1.901 177.991 176.094 -0.006 0.000 1.039 134 V CA 1.355 63.677 62.300 0.036 0.000 1.045 134 V CB -0.374 31.468 31.823 0.032 0.000 0.681 134 V HN 0.190 nan 8.190 nan 0.000 0.459 135 E N 0.758 120.956 120.200 -0.003 0.000 2.114 135 E HA -0.261 4.088 4.350 -0.000 0.000 0.199 135 E C 2.115 178.673 176.600 -0.069 0.000 1.008 135 E CA 1.635 58.021 56.400 -0.023 0.000 0.810 135 E CB -0.323 29.374 29.700 -0.006 0.000 0.739 135 E HN 0.515 nan 8.360 nan 0.000 0.456 136 L N -0.954 120.217 121.223 -0.087 0.000 2.291 136 L HA 0.011 4.351 4.340 -0.000 0.000 0.214 136 L C 1.766 178.339 176.870 -0.494 0.000 1.120 136 L CA 0.742 55.436 54.840 -0.243 0.000 0.799 136 L CB -0.260 41.709 42.059 -0.151 0.000 0.925 136 L HN 0.420 nan 8.230 nan 0.000 0.446 137 G N -0.619 107.992 108.800 -0.315 0.000 2.176 137 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.232 137 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.232 137 G C -0.018 174.764 174.900 -0.196 0.000 0.986 137 G CA -0.533 44.400 45.100 -0.279 0.000 0.643 137 G HN 0.159 nan 8.290 nan 0.000 0.522 138 F N 1.765 121.756 119.950 0.069 0.000 2.406 138 F HA 0.469 5.004 4.527 0.012 0.000 0.358 138 F C 1.387 177.256 175.800 0.114 0.000 1.161 138 F CA -0.661 57.399 58.000 0.099 0.000 1.185 138 F CB 1.036 40.084 39.000 0.080 0.000 1.421 138 F HN -0.029 nan 8.300 nan 0.000 0.576 139 K N 1.502 122.067 120.400 0.275 0.000 2.476 139 K HA 0.315 4.635 4.320 -0.000 0.000 0.196 139 K C 0.812 177.537 176.600 0.208 0.000 1.025 139 K CA -0.109 56.293 56.287 0.192 0.000 1.138 139 K CB 0.263 32.836 32.500 0.122 0.000 0.860 139 K HN 0.736 nan 8.250 nan 0.000 0.515 140 G N 0.906 109.895 108.800 0.316 0.000 2.698 140 G HA2 0.474 4.434 3.960 -0.000 0.000 0.293 140 G HA3 0.474 4.434 3.960 -0.000 0.000 0.293 140 G C -1.877 173.313 174.900 0.483 0.000 1.437 140 G CA -0.549 44.765 45.100 0.356 0.000 0.852 140 G HN -0.001 nan 8.290 nan 0.000 0.499 141 K N -0.483 120.179 120.400 0.438 0.000 2.580 141 K HA 0.562 4.882 4.320 -0.000 0.000 0.258 141 K C -1.126 175.683 176.600 0.349 0.000 0.936 141 K CA -0.728 55.768 56.287 0.348 0.000 0.852 141 K CB 2.267 34.876 32.500 0.181 0.000 1.329 141 K HN 1.068 nan 8.250 nan 0.000 0.430 142 V N -1.036 119.117 119.914 0.398 0.000 3.160 142 V HA 0.744 4.864 4.120 -0.000 0.000 0.310 142 V C -1.059 175.233 176.094 0.330 0.000 1.181 142 V CA -0.621 61.895 62.300 0.359 0.000 1.047 142 V CB 2.045 34.137 31.823 0.449 0.000 1.068 142 V HN 0.715 nan 8.190 nan 0.000 0.441 143 T N 2.415 117.125 114.554 0.259 0.000 2.847 143 T HA 0.527 4.877 4.350 -0.000 0.000 0.291 143 T C -0.758 174.065 174.700 0.205 0.000 0.998 143 T CA -0.281 61.949 62.100 0.217 0.000 0.967 143 T CB 0.916 69.841 68.868 0.095 0.000 0.954 143 T HN 1.136 nan 8.240 nan 0.000 0.441 144 D N 3.014 123.598 120.400 0.307 0.000 2.414 144 D HA 0.212 4.851 4.640 -0.000 0.000 0.251 144 D C -1.855 174.300 176.300 -0.242 0.000 1.252 144 D CA -2.054 51.989 54.000 0.072 0.000 0.999 144 D CB 0.010 40.950 40.800 0.233 0.000 1.093 144 D HN 0.123 nan 8.370 nan 0.000 0.515 145 P HA 0.044 nan 4.420 nan 0.000 0.234 145 P C 0.013 176.690 177.300 -1.039 0.000 1.167 145 P CA 0.755 63.317 63.100 -0.897 0.000 0.763 145 P CB -0.070 30.922 31.700 -1.179 0.000 0.835 146 F N -1.921 117.962 119.950 -0.111 0.000 2.639 146 F HA 0.441 4.968 4.527 -0.001 0.000 0.302 146 F C 1.716 177.546 175.800 0.050 0.000 1.097 146 F CA 0.113 58.118 58.000 0.009 0.000 1.294 146 F CB -0.479 38.587 39.000 0.110 0.000 1.027 146 F HN -0.054 nan 8.300 nan 0.000 0.550 147 G N 0.442 109.275 108.800 0.055 0.000 2.157 147 G HA2 -0.247 3.712 3.960 -0.000 0.000 0.248 147 G HA3 -0.247 3.712 3.960 -0.000 0.000 0.248 147 G C 0.012 174.940 174.900 0.047 0.000 0.979 147 G CA 0.063 45.188 45.100 0.042 0.000 0.650 147 G HN 0.153 nan 8.290 nan 0.000 0.529 148 V N 1.305 121.300 119.914 0.135 0.000 2.546 148 V HA 0.550 4.669 4.120 -0.000 0.000 0.284 148 V C 0.841 176.915 176.094 -0.034 0.000 1.050 148 V CA 0.248 62.534 62.300 -0.024 0.000 0.981 148 V CB 1.609 33.478 31.823 0.077 0.000 0.990 148 V HN 0.272 nan 8.190 nan 0.000 0.474 149 T N 4.737 119.140 114.554 -0.253 0.000 2.744 149 T HA 0.359 4.708 4.350 -0.000 0.000 0.291 149 T C -0.808 173.697 174.700 -0.325 0.000 0.957 149 T CA -0.009 61.996 62.100 -0.158 0.000 1.002 149 T CB 0.225 68.986 68.868 -0.177 0.000 0.919 149 T HN 0.594 nan 8.240 nan 0.000 0.468 150 W N 3.893 125.141 121.300 -0.086 0.000 2.361 150 W HA 0.587 5.245 4.660 -0.005 0.000 0.314 150 W C -0.313 175.921 176.519 -0.473 0.000 1.041 150 W CA -0.831 56.353 57.345 -0.269 0.000 1.241 150 W CB 0.495 29.829 29.460 -0.209 0.000 1.279 150 W HN 0.449 nan 8.180 nan 0.000 0.436 151 I N 3.591 123.958 120.570 -0.340 0.000 2.428 151 I HA 0.380 4.550 4.170 -0.000 0.000 0.296 151 I C -0.615 175.248 176.117 -0.424 0.000 0.985 151 I CA -0.857 60.227 61.300 -0.360 0.000 1.260 151 I CB 0.766 38.449 38.000 -0.529 0.000 1.389 151 I HN 0.117 nan 8.210 nan 0.000 0.484 152 F N 4.351 124.390 119.950 0.149 0.000 2.426 152 F HA 0.631 5.156 4.527 -0.005 0.000 0.348 152 F C 0.505 176.510 175.800 0.341 0.000 1.124 152 F CA -0.559 57.567 58.000 0.210 0.000 1.008 152 F CB 1.490 40.599 39.000 0.182 0.000 1.139 152 F HN 0.398 nan 8.300 nan 0.000 0.452 153 A N 2.950 126.077 122.820 0.511 0.000 2.282 153 A HA 0.801 5.121 4.320 -0.000 0.000 0.319 153 A C -0.409 177.316 177.584 0.236 0.000 1.121 153 A CA -0.235 52.066 52.037 0.441 0.000 0.836 153 A CB 1.413 20.645 19.000 0.388 0.000 1.146 153 A HN 0.834 nan 8.150 nan 0.000 0.494 154 E N 0.000 120.268 120.200 0.114 0.000 2.725 154 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 154 E CA 0.000 56.446 56.400 0.077 0.000 0.976 154 E CB 0.000 29.757 29.700 0.095 0.000 0.812 154 E HN 0.000 nan 8.360 nan 0.000 0.440