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 2cye_1_B DATA FIRST_RESID 2 DATA SEQUENCE EGFPVRVRVD VRFRDLDPLG HVNNAVFLSY XELARIRYFQ RIXXDWLEEG DATA SEQUENCE HFVVARXEVD YLRPILLGDE VFVGVRTVGL GRSSLRXEHL VTANGESAAK DATA SEQUENCE GLGVLVWLEG GRPAPLPEAI RERIRALEGR P 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.657 176.600 0.095 0.000 1.382 2 E CA 0.000 56.448 56.400 0.080 0.000 0.976 2 E CB 0.000 29.726 29.700 0.043 0.000 0.812 3 G N 3.146 111.919 108.800 -0.045 0.000 2.194 3 G HA2 -0.237 3.723 3.960 0.000 0.000 0.236 3 G HA3 -0.237 3.723 3.960 0.000 0.000 0.236 3 G C -0.484 174.056 174.900 -0.600 0.000 0.987 3 G CA 0.124 45.037 45.100 -0.311 0.000 0.635 3 G HN 0.328 nan 8.290 nan 0.000 0.520 4 F N 0.983 120.925 119.950 -0.012 0.000 2.493 4 F HA 0.537 5.064 4.527 0.000 0.000 0.329 4 F C -0.658 175.151 175.800 0.015 0.000 1.126 4 F CA -1.755 56.245 58.000 0.000 0.000 0.937 4 F CB 2.080 41.075 39.000 -0.009 0.000 1.146 4 F HN -0.132 nan 8.300 nan 0.000 0.442 5 P HA 0.002 nan 4.420 nan 0.000 0.225 5 P C -0.073 177.300 177.300 0.120 0.000 1.156 5 P CA 0.882 64.051 63.100 0.116 0.000 0.787 5 P CB 0.935 32.697 31.700 0.103 0.000 0.802 6 V N 0.987 121.020 119.914 0.197 0.000 2.709 6 V HA 0.479 4.600 4.120 0.000 0.000 0.308 6 V C -0.037 176.123 176.094 0.110 0.000 1.062 6 V CA -0.784 61.601 62.300 0.142 0.000 0.901 6 V CB 2.567 34.509 31.823 0.199 0.000 1.003 6 V HN 0.168 nan 8.190 nan 0.000 0.425 7 R N 3.422 123.955 120.500 0.055 0.000 2.707 7 R HA 0.917 5.257 4.340 0.000 0.000 0.272 7 R C -1.872 174.457 176.300 0.049 0.000 1.011 7 R CA -0.656 55.462 56.100 0.030 0.000 0.893 7 R CB 2.406 32.706 30.300 -0.001 0.000 1.233 7 R HN 0.641 nan 8.270 nan 0.000 0.464 8 V N -0.874 119.084 119.914 0.073 0.000 3.078 8 V HA 0.710 4.830 4.120 0.000 0.000 0.311 8 V C -0.718 175.449 176.094 0.122 0.000 1.138 8 V CA -1.348 60.996 62.300 0.073 0.000 1.007 8 V CB 1.893 33.715 31.823 -0.001 0.000 1.045 8 V HN 1.023 nan 8.190 nan 0.000 0.432 9 R N 1.394 121.921 120.500 0.044 0.000 2.540 9 R HA 0.918 5.258 4.340 0.000 0.000 0.287 9 R C -1.475 174.670 176.300 -0.257 0.000 0.980 9 R CA -0.707 55.284 56.100 -0.181 0.000 0.966 9 R CB 1.921 32.092 30.300 -0.215 0.000 1.106 9 R HN 0.549 nan 8.270 nan 0.000 0.480 10 V N 1.839 121.511 119.914 -0.404 0.000 2.656 10 V HA 0.259 4.379 4.120 0.000 0.000 0.307 10 V C -0.861 174.981 176.094 -0.420 0.000 1.051 10 V CA -0.905 61.130 62.300 -0.441 0.000 0.893 10 V CB 2.169 33.557 31.823 -0.724 0.000 0.999 10 V HN 0.814 nan 8.190 nan 0.000 0.426 11 D N 2.670 122.883 120.400 -0.311 0.000 2.280 11 D HA 0.366 5.006 4.640 0.000 0.000 0.236 11 D C -0.339 175.844 176.300 -0.195 0.000 1.082 11 D CA -0.178 53.688 54.000 -0.223 0.000 0.834 11 D CB 2.372 43.088 40.800 -0.139 0.000 1.100 11 D HN 0.232 nan 8.370 nan 0.000 0.486 12 V N 3.747 123.566 119.914 -0.157 0.000 2.521 12 V HA 0.099 4.219 4.120 0.000 0.000 0.286 12 V C 0.949 177.041 176.094 -0.003 0.000 1.034 12 V CA 0.006 62.272 62.300 -0.057 0.000 1.045 12 V CB 0.279 32.083 31.823 -0.032 0.000 0.974 12 V HN 0.282 nan 8.190 nan 0.000 0.480 13 R N 2.780 123.302 120.500 0.036 0.000 2.643 13 R HA 0.363 4.703 4.340 0.000 0.000 0.272 13 R C 0.779 177.129 176.300 0.082 0.000 0.995 13 R CA -0.687 55.451 56.100 0.064 0.000 1.032 13 R CB 1.001 31.339 30.300 0.063 0.000 1.126 13 R HN 0.671 nan 8.270 nan 0.000 0.505 14 F N 1.531 121.475 119.950 -0.010 0.000 2.171 14 F HA -0.161 4.366 4.527 -0.000 0.000 0.300 14 F C 2.310 178.102 175.800 -0.013 0.000 1.090 14 F CA 1.531 59.523 58.000 -0.014 0.000 1.293 14 F CB 0.131 39.122 39.000 -0.015 0.000 1.013 14 F HN 0.376 nan 8.300 nan 0.000 0.486 15 R N 0.946 121.485 120.500 0.066 0.000 2.193 15 R HA -0.138 4.202 4.340 0.000 0.000 0.229 15 R C 1.376 177.622 176.300 -0.089 0.000 1.110 15 R CA 1.748 57.840 56.100 -0.013 0.000 0.988 15 R CB -0.851 29.485 30.300 0.061 0.000 0.871 15 R HN 0.248 nan 8.270 nan 0.000 0.458 16 D N -0.195 120.158 120.400 -0.078 0.000 2.347 16 D HA -0.008 4.632 4.640 0.000 0.000 0.215 16 D C 0.115 176.330 176.300 -0.141 0.000 0.976 16 D CA 0.532 54.482 54.000 -0.083 0.000 0.884 16 D CB 0.076 40.865 40.800 -0.018 0.000 0.915 16 D HN 0.258 nan 8.370 nan 0.000 0.526 17 L N 1.063 122.146 121.223 -0.232 0.000 2.375 17 L HA 0.232 4.572 4.340 0.000 0.000 0.271 17 L C 0.676 177.380 176.870 -0.276 0.000 1.107 17 L CA -0.758 53.922 54.840 -0.266 0.000 0.806 17 L CB 0.900 42.741 42.059 -0.365 0.000 1.146 17 L HN -0.287 nan 8.230 nan 0.000 0.447 18 D N 2.217 122.451 120.400 -0.278 0.000 2.358 18 D HA 0.144 4.784 4.640 0.000 0.000 0.244 18 D C -1.437 174.671 176.300 -0.320 0.000 1.163 18 D CA -1.540 52.294 54.000 -0.277 0.000 0.945 18 D CB 1.106 41.715 40.800 -0.319 0.000 1.152 18 D HN 0.259 nan 8.370 nan 0.000 0.451 19 P HA -0.100 nan 4.420 nan 0.000 0.217 19 P C 1.374 178.561 177.300 -0.187 0.000 1.151 19 P CA 0.950 63.944 63.100 -0.177 0.000 0.849 19 P CB 0.222 31.857 31.700 -0.109 0.000 0.787 20 L N -2.740 118.329 121.223 -0.256 0.000 2.551 20 L HA 0.055 4.395 4.340 0.000 0.000 0.228 20 L C 1.463 178.208 176.870 -0.209 0.000 1.153 20 L CA 0.940 55.658 54.840 -0.203 0.000 0.851 20 L CB -0.918 41.052 42.059 -0.149 0.000 0.959 20 L HN 0.177 nan 8.230 nan 0.000 0.451 21 G N -0.493 108.128 108.800 -0.298 0.000 2.134 21 G HA2 -0.206 3.754 3.960 0.000 0.000 0.209 21 G HA3 -0.206 3.754 3.960 0.000 0.000 0.209 21 G C 0.176 175.005 174.900 -0.119 0.000 0.993 21 G CA 0.069 45.061 45.100 -0.180 0.000 0.669 21 G HN 0.580 nan 8.290 nan 0.000 0.519 22 H N -1.512 117.537 119.070 -0.036 0.000 2.771 22 H HA 0.726 5.282 4.556 -0.000 0.000 0.367 22 H C 0.018 175.333 175.328 -0.021 0.000 1.172 22 H CA -0.870 55.175 56.048 -0.005 0.000 1.186 22 H CB 1.811 31.593 29.762 0.033 0.000 1.790 22 H HN 0.091 nan 8.280 nan 0.000 0.556 23 V N 2.177 122.196 119.914 0.173 0.000 2.673 23 V HA -0.127 3.993 4.120 0.000 0.000 0.303 23 V C 1.171 177.383 176.094 0.196 0.000 1.046 23 V CA -0.067 62.249 62.300 0.027 0.000 1.126 23 V CB 0.398 32.056 31.823 -0.273 0.000 0.934 23 V HN 0.790 nan 8.190 nan 0.000 0.487 24 N N 3.781 122.515 118.700 0.056 0.000 2.492 24 N HA -0.024 4.716 4.740 0.000 0.000 0.260 24 N C 1.270 176.898 175.510 0.197 0.000 1.215 24 N CA 0.404 53.504 53.050 0.084 0.000 0.923 24 N CB 0.621 39.097 38.487 -0.017 0.000 1.092 24 N HN 0.863 nan 8.380 nan 0.000 0.448 25 N N 3.435 122.168 118.700 0.056 0.000 2.137 25 N HA -0.225 4.515 4.740 0.000 0.000 0.190 25 N C 1.470 177.089 175.510 0.181 0.000 1.017 25 N CA 1.910 54.911 53.050 -0.081 0.000 0.859 25 N CB -0.154 38.045 38.487 -0.481 0.000 1.002 25 N HN 0.523 nan 8.380 nan 0.000 0.428 26 A N 0.476 123.345 122.820 0.082 0.000 1.968 26 A HA 0.067 4.387 4.320 0.000 0.000 0.217 26 A C 2.363 179.970 177.584 0.038 0.000 1.169 26 A CA 1.061 53.139 52.037 0.068 0.000 0.638 26 A CB -0.703 18.308 19.000 0.018 0.000 0.812 26 A HN 0.209 nan 8.150 nan 0.000 0.446 27 V N -0.980 118.918 119.914 -0.026 0.000 2.490 27 V HA -0.265 3.855 4.120 0.000 0.000 0.250 27 V C 2.220 178.041 176.094 -0.456 0.000 1.061 27 V CA 1.890 64.053 62.300 -0.229 0.000 1.064 27 V CB -1.107 30.522 31.823 -0.324 0.000 0.670 27 V HN 0.586 nan 8.190 nan 0.000 0.461 28 F N -0.483 119.227 119.950 -0.400 0.000 2.154 28 F HA -0.215 4.312 4.527 -0.000 0.000 0.301 28 F C 2.029 177.702 175.800 -0.213 0.000 1.087 28 F CA 1.461 59.245 58.000 -0.360 0.000 1.274 28 F CB -0.446 38.530 39.000 -0.040 0.000 1.009 28 F HN 0.132 nan 8.300 nan 0.000 0.485 29 L N -1.046 120.207 121.223 0.051 0.000 2.201 29 L HA -0.154 4.186 4.340 0.000 0.000 0.212 29 L C 2.311 179.170 176.870 -0.018 0.000 1.105 29 L CA 1.317 56.145 54.840 -0.020 0.000 0.775 29 L CB -1.016 41.033 42.059 -0.017 0.000 0.913 29 L HN -0.049 nan 8.230 nan 0.000 0.440 30 S N -2.118 113.573 115.700 -0.015 0.000 2.406 30 S HA -0.024 4.446 4.470 0.000 0.000 0.228 30 S C 0.693 175.387 174.600 0.156 0.000 1.020 30 S CA 0.217 58.445 58.200 0.048 0.000 0.965 30 S CB -0.157 63.067 63.200 0.041 0.000 0.798 30 S HN 0.147 nan 8.310 nan 0.000 0.488 34 L N 2.234 123.482 121.223 0.042 0.000 2.042 34 L HA 0.045 4.385 4.340 0.000 0.000 0.210 34 L C 2.311 179.176 176.870 -0.010 0.000 1.076 34 L CA 2.769 57.618 54.840 0.014 0.000 0.749 34 L CB -0.641 41.420 42.059 0.005 0.000 0.893 34 L HN 0.360 nan 8.230 nan 0.000 0.432 35 A N -0.549 122.274 122.820 0.004 0.000 1.898 35 A HA -0.234 4.086 4.320 0.000 0.000 0.216 35 A C 2.544 180.102 177.584 -0.042 0.000 1.181 35 A CA 1.681 53.715 52.037 -0.005 0.000 0.620 35 A CB -0.641 18.361 19.000 0.004 0.000 0.819 35 A HN 0.500 nan 8.150 nan 0.000 0.442 36 R N -0.511 119.933 120.500 -0.093 0.000 2.096 36 R HA -0.100 4.240 4.340 0.000 0.000 0.235 36 R C 1.758 177.803 176.300 -0.426 0.000 1.127 36 R CA 1.580 57.475 56.100 -0.342 0.000 0.968 36 R CB -0.246 29.870 30.300 -0.307 0.000 0.861 36 R HN 0.436 nan 8.270 nan 0.000 0.440 37 I N 0.880 121.367 120.570 -0.139 0.000 2.315 37 I HA -0.191 3.979 4.170 0.000 0.000 0.248 37 I C 2.181 178.326 176.117 0.046 0.000 1.117 37 I CA 1.177 62.507 61.300 0.050 0.000 1.404 37 I CB -0.870 37.198 38.000 0.114 0.000 1.071 37 I HN 0.192 nan 8.210 nan 0.000 0.419 38 R N -0.223 120.263 120.500 -0.025 0.000 2.092 38 R HA -0.183 4.157 4.340 0.000 0.000 0.231 38 R C 2.179 178.511 176.300 0.053 0.000 1.119 38 R CA 1.029 57.108 56.100 -0.034 0.000 0.970 38 R CB -1.080 29.196 30.300 -0.040 0.000 0.864 38 R HN 0.366 nan 8.270 nan 0.000 0.440 39 Y N 0.465 120.722 120.300 -0.072 0.000 2.242 39 Y HA -0.183 4.367 4.550 0.000 0.000 0.291 39 Y C 1.860 177.854 175.900 0.156 0.000 1.137 39 Y CA 1.283 59.368 58.100 -0.026 0.000 1.181 39 Y CB -0.220 38.152 38.460 -0.147 0.000 0.989 39 Y HN -0.152 nan 8.280 nan 0.000 0.527 40 F N 0.659 120.800 119.950 0.319 0.000 2.234 40 F HA -0.167 4.360 4.527 0.000 0.000 0.299 40 F C 2.365 178.290 175.800 0.208 0.000 1.087 40 F CA 1.169 59.350 58.000 0.302 0.000 1.340 40 F CB -1.276 37.928 39.000 0.339 0.000 1.031 40 F HN 0.166 nan 8.300 nan 0.000 0.500 41 Q N -0.058 119.934 119.800 0.319 0.000 2.368 41 Q HA -0.155 4.185 4.340 0.000 0.000 0.210 41 Q C 0.962 177.045 176.000 0.138 0.000 0.982 41 Q CA 0.689 56.604 55.803 0.187 0.000 0.884 41 Q CB -0.152 28.566 28.738 -0.033 0.000 0.933 41 Q HN 0.212 nan 8.270 nan 0.000 0.460 42 R N 1.017 121.575 120.500 0.097 0.000 4.054 42 R HA 0.084 4.424 4.340 0.000 0.000 0.227 42 R C 0.303 176.656 176.300 0.088 0.000 1.902 42 R CA -0.070 56.044 56.100 0.024 0.000 1.590 42 R CB -1.096 29.133 30.300 -0.118 0.000 1.245 42 R HN 0.194 nan 8.270 nan 0.000 0.647 47 W N 1.444 122.752 121.300 0.014 0.000 2.425 47 W HA 0.015 4.675 4.660 0.000 0.000 0.277 47 W C 0.757 177.308 176.519 0.053 0.000 1.231 47 W CA 0.204 57.599 57.345 0.082 0.000 1.248 47 W CB -0.809 28.731 29.460 0.134 0.000 1.117 47 W HN 0.261 nan 8.180 nan 0.000 0.568 48 L N 1.217 122.050 121.223 -0.650 0.000 2.191 48 L HA -0.140 4.200 4.340 0.000 0.000 0.212 48 L C 1.728 178.468 176.870 -0.217 0.000 1.103 48 L CA 1.528 56.029 54.840 -0.566 0.000 0.769 48 L CB -0.391 41.223 42.059 -0.742 0.000 0.908 48 L HN -0.011 nan 8.230 nan 0.000 0.438 49 E N -0.183 119.878 120.200 -0.232 0.000 2.419 49 E HA 0.015 4.365 4.350 0.000 0.000 0.190 49 E C -0.325 176.187 176.600 -0.146 0.000 1.040 49 E CA -0.126 56.146 56.400 -0.213 0.000 0.900 49 E CB 0.275 29.758 29.700 -0.361 0.000 1.054 49 E HN 0.308 nan 8.360 nan 0.000 0.462 50 E N -0.643 119.577 120.200 0.033 0.000 2.586 50 E HA -0.256 4.094 4.350 0.000 0.000 0.259 50 E C 0.681 177.324 176.600 0.071 0.000 1.107 50 E CA 0.127 56.661 56.400 0.224 0.000 0.754 50 E CB -1.796 28.048 29.700 0.241 0.000 1.335 50 E HN 0.602 nan 8.360 nan 0.000 0.411 51 G N 0.394 109.121 108.800 -0.122 0.000 2.203 51 G HA2 -0.398 3.562 3.960 0.000 0.000 0.263 51 G HA3 -0.398 3.562 3.960 0.000 0.000 0.263 51 G C 0.280 174.833 174.900 -0.579 0.000 1.012 51 G CA 0.761 45.692 45.100 -0.281 0.000 0.749 51 G HN 0.715 nan 8.290 nan 0.000 0.512 52 H N -3.347 115.463 119.070 -0.432 0.000 3.237 52 H HA -0.162 4.394 4.556 0.000 0.000 0.231 52 H C 0.538 175.417 175.328 -0.748 0.000 1.148 52 H CA 1.448 57.047 56.048 -0.748 0.000 1.155 52 H CB -1.965 26.973 29.762 -1.374 0.000 1.210 52 H HN 0.607 nan 8.280 nan 0.000 0.317 53 F N 0.423 120.242 119.950 -0.219 0.000 2.425 53 F HA 0.492 5.019 4.527 0.000 0.000 0.331 53 F C 0.900 176.709 175.800 0.015 0.000 1.085 53 F CA -0.759 57.205 58.000 -0.059 0.000 1.028 53 F CB 1.721 40.717 39.000 -0.007 0.000 1.177 53 F HN -0.062 nan 8.300 nan 0.000 0.487 54 V N 0.276 120.349 119.914 0.265 0.000 2.864 54 V HA 0.652 4.772 4.120 0.000 0.000 0.314 54 V C -0.727 175.483 176.094 0.194 0.000 1.073 54 V CA -1.087 61.320 62.300 0.179 0.000 0.956 54 V CB 1.440 33.320 31.823 0.096 0.000 1.023 54 V HN 0.449 nan 8.190 nan 0.000 0.435 55 V N 3.395 123.400 119.914 0.151 0.000 2.439 55 V HA 0.491 4.611 4.120 0.000 0.000 0.271 55 V C 1.284 177.435 176.094 0.094 0.000 1.040 55 V CA 0.814 63.187 62.300 0.122 0.000 1.002 55 V CB 0.349 32.227 31.823 0.090 0.000 1.000 55 V HN 1.256 nan 8.190 nan 0.000 0.477 56 A N 5.449 128.325 122.820 0.094 0.000 2.063 56 A HA 0.349 4.669 4.320 0.000 0.000 0.211 56 A C 1.096 178.713 177.584 0.056 0.000 1.177 56 A CA 0.447 52.529 52.037 0.075 0.000 0.759 56 A CB 0.285 19.336 19.000 0.086 0.000 0.857 56 A HN 0.733 nan 8.150 nan 0.000 0.468 60 V N 2.446 122.270 119.914 -0.151 0.000 2.487 60 V HA 0.365 4.485 4.120 0.000 0.000 0.298 60 V C -0.612 175.246 176.094 -0.394 0.000 1.028 60 V CA -0.801 61.297 62.300 -0.338 0.000 0.860 60 V CB 1.940 33.438 31.823 -0.541 0.000 0.991 60 V HN 0.587 nan 8.190 nan 0.000 0.427 61 D N 3.400 123.568 120.400 -0.386 0.000 2.303 61 D HA 0.358 4.998 4.640 0.000 0.000 0.236 61 D C -1.010 175.036 176.300 -0.423 0.000 1.068 61 D CA -0.092 53.749 54.000 -0.265 0.000 0.830 61 D CB 1.650 42.371 40.800 -0.131 0.000 1.109 61 D HN 0.461 nan 8.370 nan 0.000 0.496 62 Y N 2.180 122.340 120.300 -0.233 0.000 2.454 62 Y HA 0.175 4.726 4.550 0.000 0.000 0.345 62 Y C 1.466 177.255 175.900 -0.184 0.000 0.970 62 Y CA -0.471 57.428 58.100 -0.335 0.000 1.204 62 Y CB 0.865 39.045 38.460 -0.468 0.000 1.122 62 Y HN 0.265 nan 8.280 nan 0.000 0.514 63 L N 1.751 122.958 121.223 -0.028 0.000 2.253 63 L HA 0.215 4.555 4.340 0.000 0.000 0.205 63 L C 0.810 177.695 176.870 0.026 0.000 1.078 63 L CA 0.419 55.260 54.840 0.002 0.000 0.805 63 L CB 0.156 42.217 42.059 0.004 0.000 0.963 63 L HN 0.364 nan 8.230 nan 0.000 0.459 64 R N 0.634 121.171 120.500 0.062 0.000 2.651 64 R HA 0.418 4.758 4.340 0.000 0.000 0.278 64 R C -2.870 173.511 176.300 0.134 0.000 1.010 64 R CA -1.894 54.251 56.100 0.075 0.000 0.896 64 R CB 1.669 32.017 30.300 0.080 0.000 1.211 64 R HN -0.282 nan 8.270 nan 0.000 0.456 65 P HA 0.190 nan 4.420 nan 0.000 0.275 65 P C -0.663 176.746 177.300 0.182 0.000 1.228 65 P CA -0.244 62.930 63.100 0.124 0.000 0.786 65 P CB 0.711 32.405 31.700 -0.009 0.000 0.927 66 I N 2.858 123.566 120.570 0.230 0.000 2.377 66 I HA 0.378 4.548 4.170 0.000 0.000 0.293 66 I C 0.636 176.814 176.117 0.102 0.000 0.987 66 I CA -0.845 60.531 61.300 0.127 0.000 1.185 66 I CB 0.856 38.877 38.000 0.034 0.000 1.341 66 I HN 0.262 nan 8.210 nan 0.000 0.455 67 L N 4.874 126.138 121.223 0.068 0.000 2.313 67 L HA 0.502 4.842 4.340 0.000 0.000 0.268 67 L C -0.183 176.702 176.870 0.025 0.000 1.010 67 L CA -1.266 53.606 54.840 0.054 0.000 0.814 67 L CB 1.755 43.847 42.059 0.055 0.000 1.304 67 L HN 0.285 nan 8.230 nan 0.000 0.441 68 L N 1.618 122.856 121.223 0.024 0.000 2.490 68 L HA 0.312 4.652 4.340 0.000 0.000 0.274 68 L C 0.992 177.869 176.870 0.013 0.000 1.201 68 L CA 1.752 56.606 54.840 0.023 0.000 0.869 68 L CB 0.485 42.577 42.059 0.055 0.000 1.123 68 L HN 0.843 nan 8.230 nan 0.000 0.484 69 G N 2.260 111.056 108.800 -0.007 0.000 2.217 69 G HA2 -0.247 3.714 3.960 0.000 0.000 0.246 69 G HA3 -0.247 3.714 3.960 0.000 0.000 0.246 69 G C 0.171 175.051 174.900 -0.034 0.000 0.990 69 G CA 0.115 45.205 45.100 -0.017 0.000 0.627 69 G HN 0.660 nan 8.290 nan 0.000 0.522 70 D N 1.077 121.456 120.400 -0.035 0.000 2.414 70 D HA 0.404 5.045 4.640 0.000 0.000 0.242 70 D C 0.632 176.871 176.300 -0.101 0.000 1.129 70 D CA 0.143 54.117 54.000 -0.044 0.000 0.885 70 D CB 0.919 41.705 40.800 -0.024 0.000 1.198 70 D HN 0.544 nan 8.370 nan 0.000 0.437 71 E N 1.436 121.574 120.200 -0.103 0.000 2.129 71 E HA 0.289 4.639 4.350 0.000 0.000 0.283 71 E C -1.227 175.213 176.600 -0.268 0.000 1.080 71 E CA -0.523 55.757 56.400 -0.201 0.000 0.867 71 E CB 0.514 30.146 29.700 -0.113 0.000 1.056 71 E HN 0.052 nan 8.360 nan 0.000 0.404 72 V N 5.921 125.573 119.914 -0.438 0.000 2.459 72 V HA 0.474 4.594 4.120 0.000 0.000 0.295 72 V C -0.689 175.039 176.094 -0.610 0.000 1.029 72 V CA -0.604 61.458 62.300 -0.396 0.000 0.874 72 V CB 0.923 32.527 31.823 -0.366 0.000 0.985 72 V HN 0.568 nan 8.190 nan 0.000 0.438 73 F N 2.671 122.555 119.950 -0.110 0.000 2.576 73 F HA 0.788 5.315 4.527 0.000 0.000 0.313 73 F C -0.226 175.503 175.800 -0.117 0.000 1.078 73 F CA -0.890 57.044 58.000 -0.110 0.000 0.921 73 F CB 2.375 41.326 39.000 -0.081 0.000 1.232 73 F HN 0.163 nan 8.300 nan 0.000 0.459 74 V N 1.486 121.450 119.914 0.083 0.000 2.623 74 V HA 0.813 4.933 4.120 0.000 0.000 0.304 74 V C -0.156 175.879 176.094 -0.100 0.000 1.054 74 V CA -0.788 61.495 62.300 -0.028 0.000 0.882 74 V CB 1.635 33.453 31.823 -0.007 0.000 1.002 74 V HN 0.922 nan 8.190 nan 0.000 0.424 75 G N 1.929 110.538 108.800 -0.318 0.000 2.453 75 G HA2 0.741 4.701 3.960 0.000 0.000 0.323 75 G HA3 0.741 4.701 3.960 0.000 0.000 0.323 75 G C -1.569 173.059 174.900 -0.455 0.000 1.198 75 G CA -0.785 44.057 45.100 -0.430 0.000 0.959 75 G HN 0.754 nan 8.290 nan 0.000 0.482 76 V N 1.144 121.015 119.914 -0.072 0.000 3.049 76 V HA 0.987 5.107 4.120 0.000 0.000 0.309 76 V C -1.075 175.098 176.094 0.132 0.000 1.148 76 V CA -0.979 61.279 62.300 -0.070 0.000 0.990 76 V CB 2.283 33.919 31.823 -0.312 0.000 1.039 76 V HN 1.244 nan 8.190 nan 0.000 0.430 77 R N 1.838 122.290 120.500 -0.079 0.000 2.664 77 R HA 0.573 4.914 4.340 0.000 0.000 0.266 77 R C -1.532 174.606 176.300 -0.269 0.000 1.046 77 R CA -0.713 55.317 56.100 -0.116 0.000 0.885 77 R CB 1.543 31.817 30.300 -0.043 0.000 1.254 77 R HN 0.490 nan 8.270 nan 0.000 0.465 78 T N 1.825 116.261 114.554 -0.196 0.000 2.817 78 T HA 0.251 4.601 4.350 0.000 0.000 0.293 78 T C 0.987 175.647 174.700 -0.066 0.000 0.964 78 T CA -0.384 61.635 62.100 -0.135 0.000 1.085 78 T CB 1.410 70.275 68.868 -0.006 0.000 0.921 78 T HN 0.549 nan 8.240 nan 0.000 0.502 79 V N 0.405 120.281 119.914 -0.064 0.000 3.605 79 V HA 0.650 4.770 4.120 0.000 0.000 0.284 79 V C 0.683 176.765 176.094 -0.021 0.000 1.386 79 V CA 0.175 62.448 62.300 -0.045 0.000 1.053 79 V CB -0.036 31.759 31.823 -0.048 0.000 0.857 79 V HN 0.901 nan 8.190 nan 0.000 0.436 80 G N 0.354 109.148 108.800 -0.010 0.000 2.755 80 G HA2 0.617 4.577 3.960 0.000 0.000 0.297 80 G HA3 0.617 4.577 3.960 0.000 0.000 0.297 80 G C -1.722 173.190 174.900 0.021 0.000 1.441 80 G CA -0.719 44.384 45.100 0.005 0.000 0.964 80 G HN 0.170 nan 8.290 nan 0.000 0.540 81 L N 1.974 123.214 121.223 0.028 0.000 2.287 81 L HA 0.684 5.024 4.340 0.000 0.000 0.287 81 L C 1.055 177.949 176.870 0.041 0.000 1.022 81 L CA -0.598 54.266 54.840 0.041 0.000 0.814 81 L CB 1.753 43.834 42.059 0.037 0.000 1.217 81 L HN 0.722 nan 8.230 nan 0.000 0.420 82 G N 1.683 110.517 108.800 0.058 0.000 2.736 82 G HA2 0.306 4.266 3.960 0.000 0.000 0.229 82 G HA3 0.306 4.266 3.960 0.000 0.000 0.229 82 G C 0.482 175.413 174.900 0.051 0.000 1.380 82 G CA -0.376 44.757 45.100 0.055 0.000 1.040 82 G HN 0.653 nan 8.290 nan 0.000 0.568 83 R N -1.260 119.272 120.500 0.053 0.000 2.052 83 R HA 0.019 4.359 4.340 0.000 0.000 0.224 83 R C 2.248 178.582 176.300 0.057 0.000 1.149 83 R CA 1.955 58.079 56.100 0.041 0.000 0.962 83 R CB -0.208 30.115 30.300 0.039 0.000 0.856 83 R HN 0.486 nan 8.270 nan 0.000 0.433 84 S N -0.766 114.997 115.700 0.105 0.000 2.603 84 S HA 0.167 4.637 4.470 0.000 0.000 0.232 84 S C 0.066 174.823 174.600 0.262 0.000 1.016 84 S CA -0.231 58.075 58.200 0.176 0.000 0.976 84 S CB 0.520 63.829 63.200 0.182 0.000 0.921 84 S HN 0.325 nan 8.310 nan 0.000 0.516 85 S N 0.872 116.695 115.700 0.205 0.000 2.638 85 S HA 0.840 5.310 4.470 0.000 0.000 0.302 85 S C -0.932 173.775 174.600 0.178 0.000 1.096 85 S CA -0.852 57.482 58.200 0.222 0.000 0.953 85 S CB 1.392 64.683 63.200 0.152 0.000 1.107 85 S HN 0.328 nan 8.310 nan 0.000 0.503 86 L N 0.887 122.194 121.223 0.140 0.000 2.401 86 L HA 0.659 4.999 4.340 0.000 0.000 0.266 86 L C -0.100 176.784 176.870 0.025 0.000 0.991 86 L CA -0.823 54.052 54.840 0.059 0.000 0.818 86 L CB 2.411 44.454 42.059 -0.028 0.000 1.321 86 L HN 0.726 nan 8.230 nan 0.000 0.413 90 H N 1.705 120.778 119.070 0.004 0.000 2.572 90 H HA 0.559 5.116 4.556 0.000 0.000 0.359 90 H C -1.046 174.202 175.328 -0.134 0.000 1.134 90 H CA -1.047 54.947 56.048 -0.091 0.000 1.187 90 H CB 2.500 32.206 29.762 -0.094 0.000 1.597 90 H HN 0.204 nan 8.280 nan 0.000 0.524 91 L N 3.166 124.257 121.223 -0.219 0.000 2.404 91 L HA 0.317 4.658 4.340 0.000 0.000 0.272 91 L C -1.389 175.385 176.870 -0.161 0.000 0.980 91 L CA -0.647 54.064 54.840 -0.215 0.000 0.836 91 L CB 1.568 43.397 42.059 -0.384 0.000 1.238 91 L HN 0.360 nan 8.230 nan 0.000 0.408 92 V N 3.589 123.496 119.914 -0.013 0.000 2.394 92 V HA 0.669 4.789 4.120 0.000 0.000 0.282 92 V C 0.325 176.461 176.094 0.071 0.000 1.031 92 V CA -0.204 62.131 62.300 0.058 0.000 0.881 92 V CB 1.591 33.527 31.823 0.188 0.000 0.982 92 V HN 0.878 nan 8.190 nan 0.000 0.451 93 T N 1.803 116.398 114.554 0.069 0.000 2.888 93 T HA 0.860 5.210 4.350 0.000 0.000 0.284 93 T C -0.422 174.329 174.700 0.085 0.000 1.017 93 T CA -0.652 61.501 62.100 0.088 0.000 1.022 93 T CB 2.004 70.934 68.868 0.104 0.000 1.013 93 T HN 1.020 nan 8.240 nan 0.000 0.465 94 A N 2.488 125.356 122.820 0.080 0.000 2.357 94 A HA 0.692 5.012 4.320 0.000 0.000 0.295 94 A C 0.397 178.014 177.584 0.055 0.000 1.121 94 A CA -0.981 51.086 52.037 0.049 0.000 0.742 94 A CB -0.144 18.893 19.000 0.062 0.000 1.181 94 A HN 1.078 nan 8.150 nan 0.000 0.454 95 N N 1.485 120.213 118.700 0.046 0.000 2.735 95 N HA -0.237 4.503 4.740 0.000 0.000 0.248 95 N C 0.915 176.469 175.510 0.073 0.000 1.083 95 N CA 1.145 54.227 53.050 0.054 0.000 0.703 95 N CB -0.734 37.776 38.487 0.038 0.000 1.005 95 N HN 2.088 nan 8.380 nan 0.000 0.550 96 G N -1.130 107.732 108.800 0.103 0.000 2.162 96 G HA2 -0.310 3.650 3.960 0.000 0.000 0.260 96 G HA3 -0.310 3.650 3.960 0.000 0.000 0.260 96 G C -0.262 174.679 174.900 0.068 0.000 0.976 96 G CA 0.696 45.850 45.100 0.089 0.000 0.655 96 G HN 0.457 nan 8.290 nan 0.000 0.533 97 E N 0.307 120.547 120.200 0.068 0.000 2.227 97 E HA 0.527 4.878 4.350 0.000 0.000 0.268 97 E C -0.238 176.402 176.600 0.066 0.000 0.907 97 E CA -0.579 55.856 56.400 0.059 0.000 0.786 97 E CB 1.568 31.300 29.700 0.053 0.000 1.191 97 E HN 0.109 nan 8.360 nan 0.000 0.411 98 S N 1.381 117.115 115.700 0.058 0.000 2.481 98 S HA 0.172 4.643 4.470 0.000 0.000 0.282 98 S C 0.806 175.448 174.600 0.069 0.000 1.243 98 S CA 0.012 58.247 58.200 0.058 0.000 1.078 98 S CB 0.686 63.914 63.200 0.047 0.000 0.916 98 S HN 0.612 nan 8.310 nan 0.000 0.495 99 A N 2.951 125.831 122.820 0.101 0.000 2.014 99 A HA 0.696 5.016 4.320 0.000 0.000 0.210 99 A C 0.829 178.494 177.584 0.135 0.000 1.188 99 A CA 0.614 52.746 52.037 0.159 0.000 0.731 99 A CB 0.152 19.303 19.000 0.251 0.000 0.858 99 A HN 1.018 nan 8.150 nan 0.000 0.464 100 A N -0.673 122.197 122.820 0.082 0.000 2.594 100 A HA 0.621 4.941 4.320 0.000 0.000 0.296 100 A C -1.298 176.246 177.584 -0.067 0.000 1.056 100 A CA -0.679 51.314 52.037 -0.074 0.000 0.693 100 A CB 0.880 19.777 19.000 -0.172 0.000 1.278 100 A HN 0.132 nan 8.150 nan 0.000 0.408 101 K N 0.527 120.847 120.400 -0.132 0.000 2.345 101 K HA 0.639 4.959 4.320 0.000 0.000 0.255 101 K C -0.246 176.289 176.600 -0.108 0.000 0.934 101 K CA -0.492 55.756 56.287 -0.065 0.000 0.801 101 K CB 2.574 35.059 32.500 -0.024 0.000 1.137 101 K HN 0.966 nan 8.250 nan 0.000 0.424 102 G N 2.544 111.326 108.800 -0.030 0.000 2.609 102 G HA2 0.436 4.396 3.960 0.000 0.000 0.308 102 G HA3 0.436 4.396 3.960 0.000 0.000 0.308 102 G C -1.535 173.435 174.900 0.118 0.000 1.369 102 G CA -0.455 44.617 45.100 -0.047 0.000 0.958 102 G HN 0.343 nan 8.290 nan 0.000 0.499 103 L N 3.079 124.336 121.223 0.056 0.000 2.280 103 L HA 0.795 5.135 4.340 0.000 0.000 0.287 103 L C 0.311 177.228 176.870 0.079 0.000 1.023 103 L CA -0.283 54.609 54.840 0.086 0.000 0.819 103 L CB 0.761 42.841 42.059 0.034 0.000 1.212 103 L HN 0.588 nan 8.230 nan 0.000 0.420 104 G N 4.197 113.080 108.800 0.138 0.000 2.453 104 G HA2 0.604 4.564 3.960 0.000 0.000 0.323 104 G HA3 0.604 4.564 3.960 0.000 0.000 0.323 104 G C -1.518 173.428 174.900 0.075 0.000 1.198 104 G CA -0.382 44.783 45.100 0.109 0.000 0.959 104 G HN 0.378 nan 8.290 nan 0.000 0.482 105 V N 1.567 121.522 119.914 0.068 0.000 2.407 105 V HA 0.462 4.582 4.120 0.000 0.000 0.291 105 V C -0.503 175.647 176.094 0.095 0.000 1.018 105 V CA -0.492 61.849 62.300 0.069 0.000 0.842 105 V CB 1.180 33.041 31.823 0.064 0.000 0.996 105 V HN 0.550 nan 8.190 nan 0.000 0.426 106 L N 5.504 126.787 121.223 0.101 0.000 2.329 106 L HA 0.690 5.030 4.340 0.000 0.000 0.279 106 L C -0.426 176.618 176.870 0.290 0.000 1.014 106 L CA -0.456 54.481 54.840 0.163 0.000 0.814 106 L CB 2.170 44.262 42.059 0.056 0.000 1.257 106 L HN 0.370 nan 8.230 nan 0.000 0.424 107 V N 1.657 121.789 119.914 0.364 0.000 2.417 107 V HA 0.280 4.400 4.120 0.000 0.000 0.291 107 V C -0.652 175.705 176.094 0.439 0.000 1.024 107 V CA -0.705 61.821 62.300 0.375 0.000 0.861 107 V CB 1.824 33.775 31.823 0.212 0.000 0.985 107 V HN 0.722 nan 8.190 nan 0.000 0.436 108 W N 6.709 128.137 121.300 0.213 0.000 2.304 108 W HA 0.502 5.162 4.660 0.000 0.000 0.313 108 W C -1.541 174.938 176.519 -0.067 0.000 1.323 108 W CA -0.392 56.889 57.345 -0.107 0.000 1.223 108 W CB 0.765 30.121 29.460 -0.173 0.000 1.237 108 W HN 0.442 nan 8.180 nan 0.000 0.535 109 L N 5.744 126.584 121.223 -0.638 0.000 2.334 109 L HA 0.437 4.777 4.340 0.000 0.000 0.276 109 L C -0.312 176.222 176.870 -0.560 0.000 1.014 109 L CA -0.765 53.828 54.840 -0.411 0.000 0.815 109 L CB 2.085 43.998 42.059 -0.244 0.000 1.268 109 L HN 0.354 nan 8.230 nan 0.000 0.428 110 E N 1.127 121.178 120.200 -0.249 0.000 2.283 110 E HA 0.369 4.719 4.350 0.000 0.000 0.258 110 E C 0.075 176.613 176.600 -0.104 0.000 0.893 110 E CA -0.216 56.076 56.400 -0.180 0.000 0.798 110 E CB 1.850 31.534 29.700 -0.027 0.000 1.242 110 E HN 0.870 nan 8.360 nan 0.000 0.414 111 G N 2.307 111.040 108.800 -0.112 0.000 2.176 111 G HA2 -0.276 3.684 3.960 0.000 0.000 0.252 111 G HA3 -0.276 3.684 3.960 0.000 0.000 0.252 111 G C 0.859 175.723 174.900 -0.060 0.000 1.024 111 G CA 0.406 45.464 45.100 -0.070 0.000 0.755 111 G HN 1.200 nan 8.290 nan 0.000 0.507 112 G N -1.211 107.540 108.800 -0.081 0.000 2.155 112 G HA2 -0.230 3.730 3.960 0.000 0.000 0.257 112 G HA3 -0.230 3.730 3.960 0.000 0.000 0.257 112 G C 0.303 175.179 174.900 -0.041 0.000 0.983 112 G CA 1.474 46.538 45.100 -0.060 0.000 0.676 112 G HN 1.600 nan 8.290 nan 0.000 0.528 113 R N 0.087 120.562 120.500 -0.042 0.000 2.750 113 R HA 0.594 4.934 4.340 0.000 0.000 0.281 113 R C -2.882 173.419 176.300 0.002 0.000 0.972 113 R CA -2.238 53.855 56.100 -0.012 0.000 0.912 113 R CB 1.871 32.169 30.300 -0.002 0.000 1.187 113 R HN -0.014 nan 8.270 nan 0.000 0.464 114 P HA 0.074 nan 4.420 nan 0.000 0.264 114 P C -1.448 175.917 177.300 0.109 0.000 1.193 114 P CA 0.251 63.400 63.100 0.081 0.000 0.763 114 P CB 1.141 32.892 31.700 0.085 0.000 0.810 115 A N 4.932 127.875 122.820 0.205 0.000 2.498 115 A HA 0.728 5.048 4.320 0.000 0.000 0.298 115 A C -2.822 174.907 177.584 0.241 0.000 1.075 115 A CA -2.148 50.022 52.037 0.222 0.000 0.714 115 A CB 0.766 19.922 19.000 0.260 0.000 1.299 115 A HN 0.267 nan 8.150 nan 0.000 0.407 116 P HA 0.172 nan 4.420 nan 0.000 0.265 116 P C -0.538 176.631 177.300 -0.218 0.000 1.193 116 P CA 0.167 63.258 63.100 -0.015 0.000 0.765 116 P CB 0.278 31.961 31.700 -0.028 0.000 0.823 117 L N 6.025 127.089 121.223 -0.266 0.000 2.513 117 L HA 0.083 4.423 4.340 0.000 0.000 0.272 117 L C -1.766 174.786 176.870 -0.530 0.000 1.187 117 L CA -1.415 53.080 54.840 -0.576 0.000 0.895 117 L CB -0.217 41.703 42.059 -0.231 0.000 1.147 117 L HN 0.257 nan 8.230 nan 0.000 0.483 118 P HA -0.033 nan 4.420 nan 0.000 0.268 118 P C 0.323 177.463 177.300 -0.266 0.000 1.205 118 P CA -0.157 62.685 63.100 -0.429 0.000 0.771 118 P CB 0.704 32.127 31.700 -0.461 0.000 0.858 119 E N 3.603 123.707 120.200 -0.161 0.000 2.171 119 E HA -0.243 4.107 4.350 0.000 0.000 0.197 119 E C 1.763 178.312 176.600 -0.085 0.000 0.997 119 E CA 2.127 58.467 56.400 -0.100 0.000 0.810 119 E CB -0.862 28.797 29.700 -0.068 0.000 0.738 119 E HN 0.441 nan 8.360 nan 0.000 0.467 120 A N 0.667 123.432 122.820 -0.093 0.000 1.877 120 A HA -0.147 4.173 4.320 0.000 0.000 0.216 120 A C 2.228 179.781 177.584 -0.051 0.000 1.186 120 A CA 1.537 53.539 52.037 -0.059 0.000 0.620 120 A CB -0.555 18.416 19.000 -0.048 0.000 0.822 120 A HN 0.343 nan 8.150 nan 0.000 0.443 121 I N -0.098 120.412 120.570 -0.100 0.000 2.252 121 I HA -0.191 3.979 4.170 0.000 0.000 0.245 121 I C 2.562 178.682 176.117 0.005 0.000 1.102 121 I CA 1.336 62.609 61.300 -0.045 0.000 1.385 121 I CB -1.233 36.684 38.000 -0.138 0.000 1.064 121 I HN 0.380 nan 8.210 nan 0.000 0.414 122 R N 0.391 120.870 120.500 -0.034 0.000 2.083 122 R HA -0.185 4.155 4.340 0.000 0.000 0.237 122 R C 2.049 178.358 176.300 0.015 0.000 1.137 122 R CA 1.160 57.260 56.100 0.000 0.000 0.951 122 R CB -0.250 30.035 30.300 -0.025 0.000 0.851 122 R HN 0.326 nan 8.270 nan 0.000 0.434 123 E N 0.492 120.691 120.200 -0.001 0.000 2.150 123 E HA -0.138 4.212 4.350 0.000 0.000 0.193 123 E C 1.966 178.574 176.600 0.014 0.000 0.985 123 E CA 0.972 57.374 56.400 0.004 0.000 0.814 123 E CB -0.065 29.632 29.700 -0.005 0.000 0.752 123 E HN 0.178 nan 8.360 nan 0.000 0.466 124 R N -0.018 120.494 120.500 0.021 0.000 2.092 124 R HA -0.061 4.279 4.340 0.000 0.000 0.231 124 R C 2.201 178.518 176.300 0.028 0.000 1.119 124 R CA 0.674 56.788 56.100 0.023 0.000 0.970 124 R CB -0.188 30.133 30.300 0.036 0.000 0.864 124 R HN 0.074 nan 8.270 nan 0.000 0.440 125 I N 0.491 121.102 120.570 0.069 0.000 2.202 125 I HA -0.225 3.945 4.170 0.000 0.000 0.242 125 I C 2.142 178.305 176.117 0.075 0.000 1.091 125 I CA 1.476 62.843 61.300 0.112 0.000 1.368 125 I CB -0.315 37.791 38.000 0.178 0.000 1.058 125 I HN 0.056 nan 8.210 nan 0.000 0.410 126 R N 0.265 120.795 120.500 0.050 0.000 2.083 126 R HA -0.149 4.191 4.340 0.000 0.000 0.237 126 R C 2.312 178.622 176.300 0.017 0.000 1.137 126 R CA 1.607 57.725 56.100 0.031 0.000 0.951 126 R CB -0.752 29.560 30.300 0.019 0.000 0.851 126 R HN 0.394 nan 8.270 nan 0.000 0.434 127 A N 1.561 124.387 122.820 0.009 0.000 1.902 127 A HA -0.149 4.171 4.320 0.000 0.000 0.217 127 A C 2.186 179.764 177.584 -0.009 0.000 1.181 127 A CA 1.080 53.116 52.037 -0.001 0.000 0.623 127 A CB -0.566 18.431 19.000 -0.004 0.000 0.818 127 A HN 0.344 nan 8.150 nan 0.000 0.443 128 L N -0.820 120.392 121.223 -0.018 0.000 2.017 128 L HA -0.177 4.163 4.340 0.000 0.000 0.208 128 L C 2.456 179.320 176.870 -0.011 0.000 1.073 128 L CA 1.935 56.747 54.840 -0.046 0.000 0.745 128 L CB -0.361 41.619 42.059 -0.132 0.000 0.894 128 L HN 0.337 nan 8.230 nan 0.000 0.432 129 E N 0.364 120.580 120.200 0.027 0.000 2.072 129 E HA -0.107 4.243 4.350 0.000 0.000 0.191 129 E C 1.614 178.217 176.600 0.005 0.000 0.985 129 E CA 1.003 57.426 56.400 0.038 0.000 0.801 129 E CB -0.449 29.284 29.700 0.055 0.000 0.750 129 E HN 0.672 nan 8.360 nan 0.000 0.452 130 G N 1.893 110.693 108.800 0.000 0.000 2.225 130 G HA2 -0.338 3.622 3.960 0.000 0.000 0.267 130 G HA3 -0.338 3.622 3.960 0.000 0.000 0.267 130 G C 0.303 175.194 174.900 -0.016 0.000 1.024 130 G CA 0.922 46.017 45.100 -0.009 0.000 0.784 130 G HN 0.219 nan 8.290 nan 0.000 0.507 131 R N -0.311 120.180 120.500 -0.015 0.000 2.725 131 R HA 0.544 4.884 4.340 0.000 0.000 0.277 131 R C -1.879 174.411 176.300 -0.016 0.000 0.987 131 R CA -1.592 54.493 56.100 -0.025 0.000 0.901 131 R CB 1.244 31.519 30.300 -0.043 0.000 1.207 131 R HN 0.108 nan 8.270 nan 0.000 0.463 132 P HA 0.000 nan 4.420 nan 0.000 0.216 132 P CA 0.000 63.093 63.100 -0.012 0.000 0.800 132 P CB 0.000 31.692 31.700 -0.014 0.000 0.726