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 2xde_1_A DATA FIRST_RESID 1 DATA SEQUENCE PIVQNLQGQM VHQAISPRTL NAWVKVVEEK AFSPEVIPMF SALSEGATPQ DATA SEQUENCE DLNTMLNTVG GHQAAMQMLK ETINEEAAEW DRLHPXXXXX XXXXXVGEPR DATA SEQUENCE GSDIAGTTST LQEQIGWMTH NPPIPVGEIY KRWIILGLNK IVRMYSG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.260 177.300 -0.067 0.000 1.155 1 P CA 0.000 63.058 63.100 -0.069 0.000 0.800 1 P CB 0.000 31.638 31.700 -0.103 0.000 0.726 2 I N 1.755 122.330 120.570 0.009 0.000 2.529 2 I HA 0.439 4.600 4.170 -0.015 0.000 0.284 2 I C -0.001 176.098 176.117 -0.030 0.000 1.082 2 I CA -0.324 60.983 61.300 0.010 0.000 1.406 2 I CB 0.698 38.714 38.000 0.027 0.000 1.405 2 I HN 0.317 nan 8.210 nan 0.000 0.548 3 V N 3.843 123.737 119.914 -0.033 0.000 3.130 3 V HA 0.487 4.598 4.120 -0.015 0.000 0.310 3 V C -0.828 175.252 176.094 -0.023 0.000 1.158 3 V CA -0.929 61.348 62.300 -0.037 0.000 1.029 3 V CB 1.639 33.429 31.823 -0.055 0.000 1.057 3 V HN 0.814 nan 8.190 nan 0.000 0.436 4 Q N 2.605 122.392 119.800 -0.022 0.000 2.303 4 Q HA 0.368 4.699 4.340 -0.015 0.000 0.257 4 Q C -0.184 175.804 176.000 -0.019 0.000 0.941 4 Q CA -0.567 55.227 55.803 -0.016 0.000 0.931 4 Q CB 1.172 29.902 28.738 -0.014 0.000 1.215 4 Q HN 1.012 nan 8.270 nan 0.000 0.437 5 N N 3.004 121.694 118.700 -0.017 0.000 2.366 5 N HA 0.016 4.747 4.740 -0.015 0.000 0.277 5 N C 0.695 176.196 175.510 -0.014 0.000 1.275 5 N CA -0.239 52.800 53.050 -0.018 0.000 0.964 5 N CB 0.323 38.800 38.487 -0.016 0.000 1.167 5 N HN 0.695 nan 8.380 nan 0.000 0.568 6 L N -1.025 120.190 121.223 -0.014 0.000 2.265 6 L HA -0.122 4.209 4.340 -0.015 0.000 0.215 6 L C 1.911 178.775 176.870 -0.010 0.000 1.117 6 L CA 1.156 55.989 54.840 -0.012 0.000 0.782 6 L CB -0.468 41.585 42.059 -0.011 0.000 0.914 6 L HN 0.575 nan 8.230 nan 0.000 0.441 7 Q N -0.140 119.655 119.800 -0.010 0.000 2.515 7 Q HA -0.000 4.331 4.340 -0.015 0.000 0.212 7 Q C 1.149 177.144 176.000 -0.008 0.000 0.970 7 Q CA 0.276 56.074 55.803 -0.009 0.000 0.941 7 Q CB -0.129 28.605 28.738 -0.008 0.000 0.998 7 Q HN 0.443 nan 8.270 nan 0.000 0.518 8 G N 1.567 110.362 108.800 -0.008 0.000 2.563 8 G HA2 0.039 3.990 3.960 -0.015 0.000 0.295 8 G HA3 0.039 3.990 3.960 -0.015 0.000 0.295 8 G C -0.525 174.370 174.900 -0.008 0.000 0.874 8 G CA -0.311 44.784 45.100 -0.009 0.000 1.642 8 G HN 0.216 nan 8.290 nan 0.000 0.483 9 Q N 1.263 121.058 119.800 -0.008 0.000 2.299 9 Q HA 0.325 4.656 4.340 -0.015 0.000 0.246 9 Q C 0.225 176.222 176.000 -0.006 0.000 0.935 9 Q CA -0.354 55.445 55.803 -0.007 0.000 0.887 9 Q CB 1.407 30.140 28.738 -0.007 0.000 1.223 9 Q HN 0.330 nan 8.270 nan 0.000 0.439 10 M N 2.994 122.592 119.600 -0.004 0.000 2.084 10 M HA 0.326 4.797 4.480 -0.015 0.000 0.351 10 M C -0.461 175.842 176.300 0.005 0.000 1.240 10 M CA -0.361 54.939 55.300 -0.000 0.000 1.083 10 M CB 0.012 32.614 32.600 0.003 0.000 1.593 10 M HN 0.541 nan 8.290 nan 0.000 0.463 11 V N 0.164 120.083 119.914 0.008 0.000 3.181 11 V HA 0.572 4.683 4.120 -0.015 0.000 0.308 11 V C -0.602 175.522 176.094 0.050 0.000 1.214 11 V CA -0.974 61.341 62.300 0.025 0.000 1.053 11 V CB 2.387 34.217 31.823 0.012 0.000 1.069 11 V HN 0.865 nan 8.190 nan 0.000 0.441 12 H N 1.910 120.963 119.070 -0.027 0.000 2.580 12 H HA 0.434 4.984 4.556 -0.009 0.000 0.322 12 H C -0.765 174.549 175.328 -0.023 0.000 1.082 12 H CA -0.073 55.959 56.048 -0.027 0.000 1.383 12 H CB 1.598 31.343 29.762 -0.028 0.000 1.450 12 H HN 0.910 nan 8.280 nan 0.000 0.505 13 Q N 3.834 123.297 119.800 -0.561 0.000 2.293 13 Q HA 0.489 4.820 4.340 -0.015 0.000 0.261 13 Q C -1.013 174.560 176.000 -0.712 0.000 0.960 13 Q CA -1.032 54.504 55.803 -0.444 0.000 0.882 13 Q CB 1.288 29.878 28.738 -0.247 0.000 1.275 13 Q HN 0.784 nan 8.270 nan 0.000 0.445 14 A N 4.474 127.083 122.820 -0.351 0.000 2.531 14 A HA 0.084 4.395 4.320 -0.015 0.000 0.236 14 A C 0.114 177.623 177.584 -0.125 0.000 1.062 14 A CA -0.186 51.759 52.037 -0.154 0.000 0.760 14 A CB -0.006 18.987 19.000 -0.011 0.000 0.995 14 A HN 0.928 nan 8.150 nan 0.000 0.501 15 I N 2.049 122.602 120.570 -0.029 0.000 2.752 15 I HA 0.104 4.265 4.170 -0.015 0.000 0.287 15 I C 0.905 177.017 176.117 -0.008 0.000 1.188 15 I CA 0.367 61.657 61.300 -0.017 0.000 1.427 15 I CB 0.768 38.784 38.000 0.027 0.000 1.365 15 I HN 0.661 nan 8.210 nan 0.000 0.585 16 S N 7.458 123.149 115.700 -0.016 0.000 2.537 16 S HA 0.383 4.844 4.470 -0.015 0.000 0.275 16 S C -1.544 173.066 174.600 0.017 0.000 1.272 16 S CA -1.365 56.832 58.200 -0.005 0.000 1.050 16 S CB 1.401 64.593 63.200 -0.013 0.000 0.961 16 S HN 0.498 nan 8.310 nan 0.000 0.496 17 P HA -0.086 nan 4.420 nan 0.000 0.217 17 P C 1.193 178.515 177.300 0.036 0.000 1.148 17 P CA 1.176 64.296 63.100 0.033 0.000 0.828 17 P CB 0.107 31.823 31.700 0.026 0.000 0.783 18 R N -1.121 119.394 120.500 0.024 0.000 2.091 18 R HA -0.092 4.239 4.340 -0.015 0.000 0.238 18 R C 2.195 178.518 176.300 0.039 0.000 1.136 18 R CA 1.930 58.045 56.100 0.026 0.000 0.959 18 R CB -1.311 28.997 30.300 0.013 0.000 0.856 18 R HN 0.205 nan 8.270 nan 0.000 0.437 19 T N 1.459 116.033 114.554 0.033 0.000 2.746 19 T HA -0.083 4.258 4.350 -0.015 0.000 0.267 19 T C 1.834 176.598 174.700 0.107 0.000 1.039 19 T CA 1.067 63.193 62.100 0.044 0.000 1.142 19 T CB -0.110 68.759 68.868 0.001 0.000 0.866 19 T HN 0.132 nan 8.240 nan 0.000 0.444 20 L N 0.982 122.269 121.223 0.107 0.000 2.056 20 L HA -0.085 4.246 4.340 -0.015 0.000 0.207 20 L C 2.612 179.585 176.870 0.172 0.000 1.078 20 L CA 0.957 55.899 54.840 0.170 0.000 0.749 20 L CB -0.641 41.495 42.059 0.128 0.000 0.901 20 L HN 0.181 nan 8.230 nan 0.000 0.433 21 N N 0.510 119.271 118.700 0.102 0.000 2.120 21 N HA -0.149 4.582 4.740 -0.015 0.000 0.188 21 N C 1.899 177.450 175.510 0.068 0.000 1.024 21 N CA 1.575 54.665 53.050 0.067 0.000 0.852 21 N CB -0.303 38.208 38.487 0.040 0.000 1.003 21 N HN 0.310 nan 8.380 nan 0.000 0.424 22 A N 0.953 123.829 122.820 0.094 0.000 1.933 22 A HA -0.166 4.145 4.320 -0.015 0.000 0.218 22 A C 2.104 179.785 177.584 0.163 0.000 1.175 22 A CA 1.119 53.215 52.037 0.098 0.000 0.628 22 A CB -1.062 17.992 19.000 0.090 0.000 0.814 22 A HN 0.634 nan 8.150 nan 0.000 0.444 23 W N 0.604 121.909 121.300 0.008 0.000 2.379 23 W HA -0.153 4.498 4.660 -0.015 0.000 0.307 23 W C 1.637 178.158 176.519 0.004 0.000 1.200 23 W CA 1.830 59.190 57.345 0.026 0.000 1.297 23 W CB -0.135 29.363 29.460 0.062 0.000 1.140 23 W HN 0.177 nan 8.180 nan 0.000 0.507 24 V N 1.759 121.558 119.914 -0.192 0.000 2.407 24 V HA -0.328 3.783 4.120 -0.015 0.000 0.248 24 V C 2.495 178.426 176.094 -0.273 0.000 1.055 24 V CA 2.397 64.494 62.300 -0.338 0.000 1.049 24 V CB -1.088 30.661 31.823 -0.123 0.000 0.662 24 V HN 0.177 nan 8.190 nan 0.000 0.455 25 K N -0.052 120.263 120.400 -0.142 0.000 2.063 25 K HA -0.188 4.123 4.320 -0.015 0.000 0.208 25 K C 2.201 178.707 176.600 -0.156 0.000 1.048 25 K CA 1.835 58.056 56.287 -0.110 0.000 0.928 25 K CB -0.320 32.153 32.500 -0.045 0.000 0.713 25 K HN 0.299 nan 8.250 nan 0.000 0.442 26 V N 0.601 120.414 119.914 -0.169 0.000 2.427 26 V HA -0.177 3.934 4.120 -0.015 0.000 0.248 26 V C 2.116 177.998 176.094 -0.353 0.000 1.051 26 V CA 1.523 63.716 62.300 -0.179 0.000 1.048 26 V CB 0.088 31.880 31.823 -0.052 0.000 0.666 26 V HN 0.242 nan 8.190 nan 0.000 0.456 27 V N 0.146 119.689 119.914 -0.618 0.000 2.343 27 V HA -0.185 3.926 4.120 -0.015 0.000 0.247 27 V C 2.660 178.388 176.094 -0.609 0.000 1.051 27 V CA 2.258 64.034 62.300 -0.873 0.000 1.036 27 V CB -0.651 30.477 31.823 -1.158 0.000 0.654 27 V HN 0.575 nan 8.190 nan 0.000 0.451 28 E N -0.137 119.842 120.200 -0.368 0.000 2.072 28 E HA -0.169 4.172 4.350 -0.015 0.000 0.190 28 E C 2.222 178.737 176.600 -0.141 0.000 0.982 28 E CA 1.013 57.302 56.400 -0.184 0.000 0.803 28 E CB -0.169 29.470 29.700 -0.101 0.000 0.755 28 E HN 0.685 nan 8.360 nan 0.000 0.453 29 E N 0.421 120.536 120.200 -0.141 0.000 2.106 29 E HA -0.110 4.231 4.350 -0.015 0.000 0.192 29 E C 1.591 178.137 176.600 -0.090 0.000 0.984 29 E CA 0.770 57.114 56.400 -0.093 0.000 0.806 29 E CB 0.203 29.859 29.700 -0.074 0.000 0.750 29 E HN -0.031 nan 8.360 nan 0.000 0.458 30 K N -0.632 119.689 120.400 -0.132 0.000 2.353 30 K HA 0.238 4.549 4.320 -0.015 0.000 0.195 30 K C 0.478 177.024 176.600 -0.091 0.000 1.031 30 K CA 0.493 56.723 56.287 -0.095 0.000 1.079 30 K CB 0.936 33.385 32.500 -0.085 0.000 0.857 30 K HN 0.086 nan 8.250 nan 0.000 0.535 31 A N 1.641 124.364 122.820 -0.162 0.000 2.687 31 A HA -0.214 4.097 4.320 -0.015 0.000 0.299 31 A C -0.167 177.463 177.584 0.077 0.000 1.497 31 A CA 0.705 52.690 52.037 -0.088 0.000 0.751 31 A CB -2.653 16.349 19.000 0.003 0.000 1.048 31 A HN 0.385 nan 8.150 nan 0.000 0.464 32 F N -2.120 117.802 119.950 -0.047 0.000 3.091 32 F HA -0.197 4.320 4.527 -0.016 0.000 0.288 32 F C 1.094 176.916 175.800 0.036 0.000 0.907 32 F CA 1.287 59.287 58.000 0.001 0.000 1.028 32 F CB -2.058 36.994 39.000 0.087 0.000 1.022 32 F HN 0.819 nan 8.300 nan 0.000 0.665 33 S N 0.029 115.800 115.700 0.118 0.000 2.600 33 S HA 0.289 4.750 4.470 -0.015 0.000 0.265 33 S C -0.707 173.948 174.600 0.093 0.000 1.325 33 S CA -0.916 57.340 58.200 0.094 0.000 1.002 33 S CB 1.066 64.294 63.200 0.047 0.000 0.921 33 S HN -0.032 nan 8.310 nan 0.000 0.554 34 P HA -0.119 nan 4.420 nan 0.000 0.218 34 P C 0.652 177.998 177.300 0.077 0.000 1.146 34 P CA 1.275 64.419 63.100 0.075 0.000 0.820 34 P CB 0.003 31.737 31.700 0.057 0.000 0.778 35 E N -0.909 119.328 120.200 0.061 0.000 2.209 35 E HA -0.119 4.222 4.350 -0.015 0.000 0.196 35 E C 1.816 178.468 176.600 0.086 0.000 0.993 35 E CA 0.750 57.185 56.400 0.058 0.000 0.819 35 E CB -0.564 29.156 29.700 0.033 0.000 0.745 35 E HN 0.100 nan 8.360 nan 0.000 0.477 36 V N 1.360 121.329 119.914 0.092 0.000 2.469 36 V HA -0.264 3.847 4.120 -0.015 0.000 0.251 36 V C 2.079 178.346 176.094 0.289 0.000 1.064 36 V CA 1.136 63.532 62.300 0.160 0.000 1.066 36 V CB -0.383 31.492 31.823 0.087 0.000 0.667 36 V HN 0.301 nan 8.190 nan 0.000 0.461 37 I N 0.650 121.344 120.570 0.207 0.000 2.110 37 I HA -0.090 4.071 4.170 -0.015 0.000 0.236 37 I C 0.339 176.575 176.117 0.198 0.000 1.068 37 I CA 1.696 63.118 61.300 0.203 0.000 1.333 37 I CB -2.810 35.267 38.000 0.130 0.000 1.054 37 I HN 0.336 nan 8.210 nan 0.000 0.402 38 P HA -0.189 nan 4.420 nan 0.000 0.218 38 P C 1.930 179.292 177.300 0.103 0.000 1.148 38 P CA 1.507 64.666 63.100 0.098 0.000 0.822 38 P CB -0.133 31.609 31.700 0.069 0.000 0.784 39 M N -0.842 118.849 119.600 0.151 0.000 2.117 39 M HA -0.093 4.378 4.480 -0.015 0.000 0.262 39 M C 2.016 178.421 176.300 0.176 0.000 1.065 39 M CA 1.579 56.977 55.300 0.165 0.000 1.114 39 M CB -1.521 31.204 32.600 0.209 0.000 1.361 39 M HN -0.209 nan 8.290 nan 0.000 0.408 40 F N -0.089 119.922 119.950 0.101 0.000 2.095 40 F HA -0.204 4.313 4.527 -0.017 0.000 0.298 40 F C 2.220 177.910 175.800 -0.182 0.000 1.104 40 F CA 2.054 59.947 58.000 -0.179 0.000 1.232 40 F CB -0.834 37.995 39.000 -0.285 0.000 0.987 40 F HN 0.160 nan 8.300 nan 0.000 0.475 41 S N 0.201 115.836 115.700 -0.108 0.000 2.368 41 S HA -0.164 4.297 4.470 -0.015 0.000 0.225 41 S C 2.279 176.752 174.600 -0.213 0.000 1.030 41 S CA 1.109 59.194 58.200 -0.190 0.000 0.999 41 S CB -0.819 62.368 63.200 -0.022 0.000 0.844 41 S HN 0.544 nan 8.310 nan 0.000 0.459 42 A N 0.848 123.595 122.820 -0.121 0.000 1.969 42 A HA 0.083 4.394 4.320 -0.015 0.000 0.218 42 A C 1.933 179.435 177.584 -0.137 0.000 1.169 42 A CA 0.969 52.949 52.037 -0.096 0.000 0.635 42 A CB -0.477 18.502 19.000 -0.035 0.000 0.810 42 A HN 0.483 nan 8.150 nan 0.000 0.445 43 L N 0.111 121.217 121.223 -0.194 0.000 2.492 43 L HA 0.000 4.331 4.340 -0.015 0.000 0.223 43 L C 1.760 178.441 176.870 -0.315 0.000 1.132 43 L CA 1.013 55.732 54.840 -0.202 0.000 0.850 43 L CB 0.063 42.036 42.059 -0.143 0.000 0.966 43 L HN 0.498 nan 8.230 nan 0.000 0.454 44 S N -2.407 113.019 115.700 -0.456 0.000 2.601 44 S HA 0.174 4.635 4.470 -0.015 0.000 0.244 44 S C 0.315 174.734 174.600 -0.302 0.000 1.001 44 S CA -0.633 57.278 58.200 -0.482 0.000 0.984 44 S CB -0.188 62.489 63.200 -0.872 0.000 0.842 44 S HN 0.221 nan 8.310 nan 0.000 0.474 45 E N 1.455 121.526 120.200 -0.215 0.000 2.480 45 E HA 0.350 4.691 4.350 -0.015 0.000 0.258 45 E C 1.133 177.663 176.600 -0.117 0.000 0.984 45 E CA 0.744 57.059 56.400 -0.143 0.000 0.930 45 E CB 0.095 29.732 29.700 -0.105 0.000 0.936 45 E HN 0.605 nan 8.360 nan 0.000 0.466 46 G N 2.448 111.192 108.800 -0.093 0.000 2.168 46 G HA2 -0.353 3.598 3.960 -0.015 0.000 0.263 46 G HA3 -0.353 3.598 3.960 -0.015 0.000 0.263 46 G C 0.397 175.265 174.900 -0.054 0.000 0.977 46 G CA 0.061 45.122 45.100 -0.064 0.000 0.659 46 G HN 0.790 nan 8.290 nan 0.000 0.533 47 A N 0.515 123.282 122.820 -0.088 0.000 2.462 47 A HA 0.631 4.942 4.320 -0.015 0.000 0.243 47 A C 1.079 178.656 177.584 -0.011 0.000 1.076 47 A CA 1.236 53.235 52.037 -0.063 0.000 0.773 47 A CB 0.166 19.083 19.000 -0.139 0.000 1.010 47 A HN 1.773 nan 8.150 nan 0.000 0.493 48 T N 0.353 114.934 114.554 0.044 0.000 2.874 48 T HA 0.463 4.804 4.350 -0.015 0.000 0.281 48 T C -2.010 172.729 174.700 0.065 0.000 0.994 48 T CA -1.550 60.577 62.100 0.045 0.000 1.015 48 T CB 0.939 69.826 68.868 0.032 0.000 1.028 48 T HN 0.301 nan 8.240 nan 0.000 0.523 49 P HA -0.159 nan 4.420 nan 0.000 0.216 49 P C 1.747 179.136 177.300 0.148 0.000 1.150 49 P CA 1.113 64.326 63.100 0.190 0.000 0.843 49 P CB 0.046 31.752 31.700 0.010 0.000 0.787 50 Q N -0.243 119.586 119.800 0.050 0.000 2.061 50 Q HA -0.216 4.115 4.340 -0.015 0.000 0.204 50 Q C 1.536 177.573 176.000 0.062 0.000 0.984 50 Q CA 1.760 57.581 55.803 0.029 0.000 0.846 50 Q CB -0.470 28.233 28.738 -0.057 0.000 0.902 50 Q HN 0.200 nan 8.270 nan 0.000 0.421 51 D N 0.476 120.918 120.400 0.070 0.000 2.123 51 D HA -0.171 4.459 4.640 -0.015 0.000 0.196 51 D C 2.061 178.385 176.300 0.041 0.000 0.992 51 D CA 1.075 55.120 54.000 0.074 0.000 0.833 51 D CB -0.225 40.620 40.800 0.075 0.000 0.954 51 D HN 0.322 nan 8.370 nan 0.000 0.455 52 L N 0.861 122.112 121.223 0.046 0.000 2.056 52 L HA -0.142 4.189 4.340 -0.015 0.000 0.207 52 L C 2.147 179.062 176.870 0.073 0.000 1.078 52 L CA 0.783 55.630 54.840 0.011 0.000 0.749 52 L CB -0.388 41.645 42.059 -0.044 0.000 0.901 52 L HN -0.040 nan 8.230 nan 0.000 0.433 53 N N -0.609 118.188 118.700 0.163 0.000 2.166 53 N HA -0.142 4.589 4.740 -0.015 0.000 0.186 53 N C 1.852 177.439 175.510 0.129 0.000 1.019 53 N CA 1.761 54.913 53.050 0.171 0.000 0.856 53 N CB -0.421 38.174 38.487 0.180 0.000 0.993 53 N HN 0.265 nan 8.380 nan 0.000 0.426 54 T N 1.738 116.355 114.554 0.105 0.000 2.746 54 T HA -0.015 4.326 4.350 -0.015 0.000 0.267 54 T C 2.089 176.865 174.700 0.126 0.000 1.039 54 T CA 0.918 63.079 62.100 0.101 0.000 1.142 54 T CB -0.065 68.853 68.868 0.083 0.000 0.866 54 T HN 0.203 nan 8.240 nan 0.000 0.444 55 M N 0.559 120.220 119.600 0.102 0.000 2.065 55 M HA -0.055 4.416 4.480 -0.015 0.000 0.259 55 M C 2.273 178.748 176.300 0.292 0.000 1.069 55 M CA 1.754 57.135 55.300 0.134 0.000 1.110 55 M CB -0.699 31.841 32.600 -0.100 0.000 1.328 55 M HN 0.195 nan 8.290 nan 0.000 0.405 56 L N -0.114 121.243 121.223 0.223 0.000 2.093 56 L HA -0.200 4.131 4.340 -0.015 0.000 0.208 56 L C 2.048 179.084 176.870 0.277 0.000 1.085 56 L CA 0.801 55.827 54.840 0.310 0.000 0.755 56 L CB -0.887 41.280 42.059 0.180 0.000 0.904 56 L HN 0.373 nan 8.230 nan 0.000 0.435 57 N N -0.260 118.562 118.700 0.204 0.000 2.453 57 N HA -0.122 4.608 4.740 -0.015 0.000 0.183 57 N C 1.822 177.428 175.510 0.160 0.000 1.041 57 N CA 1.691 54.838 53.050 0.162 0.000 0.900 57 N CB -0.201 38.361 38.487 0.126 0.000 0.961 57 N HN 0.464 nan 8.380 nan 0.000 0.443 58 T N -2.597 112.075 114.554 0.197 0.000 3.088 58 T HA 0.084 4.425 4.350 -0.015 0.000 0.259 58 T C 0.851 175.632 174.700 0.136 0.000 1.122 58 T CA -0.028 62.169 62.100 0.161 0.000 1.095 58 T CB -0.194 68.782 68.868 0.181 0.000 0.930 58 T HN -0.217 nan 8.240 nan 0.000 0.508 59 V N 2.476 122.493 119.914 0.172 0.000 2.397 59 V HA 0.567 4.678 4.120 -0.015 0.000 0.262 59 V C 1.096 177.279 176.094 0.147 0.000 1.047 59 V CA -0.557 61.822 62.300 0.132 0.000 1.003 59 V CB 0.101 32.030 31.823 0.176 0.000 1.037 59 V HN 0.572 nan 8.190 nan 0.000 0.480 60 G N 3.115 111.976 108.800 0.100 0.000 2.412 60 G HA2 0.659 4.610 3.960 -0.015 0.000 0.318 60 G HA3 0.659 4.610 3.960 -0.015 0.000 0.318 60 G C 0.360 175.247 174.900 -0.021 0.000 1.146 60 G CA 0.239 45.370 45.100 0.051 0.000 0.882 60 G HN 1.326 nan 8.290 nan 0.000 0.501 61 G N 0.604 109.360 108.800 -0.073 0.000 2.598 61 G HA2 -0.119 3.831 3.960 -0.015 0.000 0.244 61 G HA3 -0.119 3.831 3.960 -0.015 0.000 0.244 61 G C 0.408 175.236 174.900 -0.120 0.000 1.302 61 G CA 0.227 45.199 45.100 -0.213 0.000 0.903 61 G HN 1.917 nan 8.290 nan 0.000 0.575 62 H N -0.620 118.517 119.070 0.112 0.000 2.594 62 H HA -0.194 4.352 4.556 -0.016 0.000 0.316 62 H C 1.938 177.334 175.328 0.113 0.000 1.107 62 H CA 1.516 57.664 56.048 0.166 0.000 1.133 62 H CB -1.561 28.400 29.762 0.332 0.000 1.459 62 H HN 0.717 nan 8.280 nan 0.000 0.411 63 Q N 0.080 119.948 119.800 0.113 0.000 2.077 63 Q HA -0.134 4.197 4.340 -0.015 0.000 0.206 63 Q C 2.560 178.608 176.000 0.081 0.000 0.989 63 Q CA 1.934 57.787 55.803 0.083 0.000 0.853 63 Q CB 0.012 28.776 28.738 0.044 0.000 0.907 63 Q HN 0.649 nan 8.270 nan 0.000 0.418 64 A N 0.829 123.700 122.820 0.085 0.000 1.902 64 A HA -0.139 4.172 4.320 -0.015 0.000 0.217 64 A C 2.258 179.865 177.584 0.037 0.000 1.181 64 A CA 1.645 53.722 52.037 0.067 0.000 0.623 64 A CB -0.756 18.296 19.000 0.085 0.000 0.818 64 A HN 0.427 nan 8.150 nan 0.000 0.443 65 A N -0.982 121.870 122.820 0.053 0.000 1.898 65 A HA -0.084 4.226 4.320 -0.015 0.000 0.216 65 A C 2.132 179.662 177.584 -0.091 0.000 1.181 65 A CA 1.952 53.907 52.037 -0.138 0.000 0.620 65 A CB -0.446 18.360 19.000 -0.324 0.000 0.819 65 A HN 0.407 nan 8.150 nan 0.000 0.442 66 M N -0.942 118.678 119.600 0.034 0.000 2.229 66 M HA -0.107 4.364 4.480 -0.015 0.000 0.264 66 M C 2.182 178.505 176.300 0.039 0.000 1.063 66 M CA 1.689 57.029 55.300 0.066 0.000 1.114 66 M CB -1.249 31.428 32.600 0.129 0.000 1.387 66 M HN 0.587 nan 8.290 nan 0.000 0.420 67 Q N 0.333 120.150 119.800 0.029 0.000 2.119 67 Q HA -0.018 4.312 4.340 -0.015 0.000 0.201 67 Q C 1.984 177.983 176.000 -0.003 0.000 0.972 67 Q CA 1.605 57.420 55.803 0.020 0.000 0.847 67 Q CB -0.175 28.575 28.738 0.021 0.000 0.903 67 Q HN 0.480 nan 8.270 nan 0.000 0.433 68 M N -0.761 118.819 119.600 -0.032 0.000 2.117 68 M HA -0.141 4.330 4.480 -0.015 0.000 0.262 68 M C 1.858 178.125 176.300 -0.054 0.000 1.065 68 M CA 1.038 56.303 55.300 -0.058 0.000 1.114 68 M CB -0.302 32.232 32.600 -0.109 0.000 1.361 68 M HN 0.341 nan 8.290 nan 0.000 0.408 69 L N 0.789 121.980 121.223 -0.054 0.000 2.046 69 L HA -0.189 4.142 4.340 -0.015 0.000 0.208 69 L C 2.277 179.158 176.870 0.018 0.000 1.077 69 L CA 1.961 56.782 54.840 -0.031 0.000 0.747 69 L CB -0.739 41.306 42.059 -0.024 0.000 0.896 69 L HN 0.190 nan 8.230 nan 0.000 0.432 70 K N -0.653 119.768 120.400 0.035 0.000 2.097 70 K HA -0.258 4.053 4.320 -0.015 0.000 0.206 70 K C 2.088 178.710 176.600 0.036 0.000 1.049 70 K CA 1.568 57.891 56.287 0.060 0.000 0.933 70 K CB -0.084 32.451 32.500 0.059 0.000 0.717 70 K HN 0.440 nan 8.250 nan 0.000 0.442 71 E N 0.165 120.370 120.200 0.008 0.000 2.106 71 E HA -0.123 4.218 4.350 -0.015 0.000 0.192 71 E C 1.569 178.153 176.600 -0.028 0.000 0.984 71 E CA 2.045 58.438 56.400 -0.012 0.000 0.806 71 E CB -0.339 29.350 29.700 -0.019 0.000 0.750 71 E HN 0.232 nan 8.360 nan 0.000 0.458 72 T N 0.726 115.264 114.554 -0.027 0.000 2.708 72 T HA -0.096 4.245 4.350 -0.015 0.000 0.266 72 T C 1.867 176.537 174.700 -0.049 0.000 1.037 72 T CA 1.552 63.626 62.100 -0.043 0.000 1.146 72 T CB -0.299 68.551 68.868 -0.031 0.000 0.865 72 T HN 0.165 nan 8.240 nan 0.000 0.435 73 I N 1.475 122.066 120.570 0.035 0.000 2.163 73 I HA -0.223 3.938 4.170 -0.015 0.000 0.243 73 I C 2.332 178.422 176.117 -0.045 0.000 1.085 73 I CA 1.411 62.781 61.300 0.116 0.000 1.347 73 I CB -0.504 37.681 38.000 0.308 0.000 1.044 73 I HN 0.328 nan 8.210 nan 0.000 0.408 74 N N 0.245 118.927 118.700 -0.029 0.000 2.104 74 N HA -0.212 4.519 4.740 -0.015 0.000 0.190 74 N C 1.744 177.173 175.510 -0.136 0.000 1.024 74 N CA 1.194 54.206 53.050 -0.062 0.000 0.853 74 N CB -0.062 38.409 38.487 -0.027 0.000 1.008 74 N HN 0.409 nan 8.380 nan 0.000 0.424 75 E N 0.684 120.797 120.200 -0.145 0.000 2.077 75 E HA -0.157 4.184 4.350 -0.015 0.000 0.193 75 E C 1.638 178.064 176.600 -0.289 0.000 0.989 75 E CA 0.766 57.066 56.400 -0.167 0.000 0.800 75 E CB 0.071 29.694 29.700 -0.129 0.000 0.746 75 E HN 0.343 nan 8.360 nan 0.000 0.452 76 E N 0.499 120.406 120.200 -0.488 0.000 2.106 76 E HA -0.140 4.201 4.350 -0.015 0.000 0.192 76 E C 2.030 177.974 176.600 -1.093 0.000 0.984 76 E CA 0.880 56.722 56.400 -0.930 0.000 0.806 76 E CB -0.186 28.520 29.700 -1.656 0.000 0.750 76 E HN 0.218 nan 8.360 nan 0.000 0.458 77 A N 1.555 123.824 122.820 -0.919 0.000 1.902 77 A HA -0.087 4.224 4.320 -0.015 0.000 0.217 77 A C 2.429 179.945 177.584 -0.113 0.000 1.181 77 A CA 2.024 53.798 52.037 -0.438 0.000 0.623 77 A CB -0.551 18.360 19.000 -0.149 0.000 0.818 77 A HN 0.265 nan 8.150 nan 0.000 0.443 78 A N -0.406 122.336 122.820 -0.130 0.000 1.933 78 A HA -0.129 4.182 4.320 -0.015 0.000 0.218 78 A C 1.966 179.539 177.584 -0.020 0.000 1.175 78 A CA 2.099 54.109 52.037 -0.046 0.000 0.628 78 A CB -0.435 18.529 19.000 -0.060 0.000 0.814 78 A HN 0.543 nan 8.150 nan 0.000 0.444 79 E N -0.625 119.535 120.200 -0.067 0.000 2.106 79 E HA -0.186 4.155 4.350 -0.015 0.000 0.192 79 E C 1.791 178.443 176.600 0.087 0.000 0.984 79 E CA 1.221 57.608 56.400 -0.021 0.000 0.806 79 E CB -0.411 29.249 29.700 -0.067 0.000 0.750 79 E HN 0.709 nan 8.360 nan 0.000 0.458 80 W N 1.402 122.682 121.300 -0.033 0.000 2.335 80 W HA -0.217 4.437 4.660 -0.010 0.000 0.311 80 W C 0.898 177.520 176.519 0.172 0.000 1.213 80 W CA 2.061 59.486 57.345 0.133 0.000 1.274 80 W CB -0.363 29.185 29.460 0.146 0.000 1.148 80 W HN 0.117 nan 8.180 nan 0.000 0.498 81 D N -0.250 120.307 120.400 0.262 0.000 2.178 81 D HA -0.181 4.450 4.640 -0.015 0.000 0.202 81 D C 2.188 178.507 176.300 0.032 0.000 0.974 81 D CA 1.441 55.531 54.000 0.150 0.000 0.841 81 D CB -0.500 40.380 40.800 0.133 0.000 0.953 81 D HN 0.233 nan 8.370 nan 0.000 0.478 82 R N 0.369 120.874 120.500 0.009 0.000 2.096 82 R HA -0.039 4.292 4.340 -0.015 0.000 0.235 82 R C 1.966 178.208 176.300 -0.095 0.000 1.127 82 R CA 0.885 56.964 56.100 -0.036 0.000 0.968 82 R CB -0.108 30.171 30.300 -0.034 0.000 0.861 82 R HN 0.192 nan 8.270 nan 0.000 0.440 83 L N -0.467 120.668 121.223 -0.146 0.000 2.509 83 L HA 0.069 4.400 4.340 -0.015 0.000 0.222 83 L C 0.386 176.897 176.870 -0.599 0.000 1.123 83 L CA 0.246 54.889 54.840 -0.329 0.000 0.856 83 L CB 0.099 41.942 42.059 -0.361 0.000 0.985 83 L HN 0.256 nan 8.230 nan 0.000 0.456 84 H N 0.442 119.287 119.070 -0.375 0.000 2.379 84 H HA 0.288 4.837 4.556 -0.013 0.000 0.229 84 H C -2.358 172.871 175.328 -0.165 0.000 1.423 84 H CA -1.587 54.255 56.048 -0.343 0.000 1.375 84 H CB 0.733 30.150 29.762 -0.575 0.000 1.592 84 H HN 0.035 nan 8.280 nan 0.000 0.507 97 G N 0.758 109.588 108.800 0.050 0.000 2.796 97 G HA2 0.248 4.199 3.960 -0.015 0.000 0.571 97 G HA3 0.248 4.199 3.960 -0.015 0.000 0.571 97 G C -0.994 173.938 174.900 0.054 0.000 1.370 97 G CA 0.130 45.264 45.100 0.056 0.000 0.856 97 G HN 1.454 nan 8.290 nan 0.000 0.538 98 E N 0.465 120.686 120.200 0.034 0.000 2.256 98 E HA 0.603 4.944 4.350 -0.015 0.000 0.267 98 E C -2.145 174.268 176.600 -0.312 0.000 0.892 98 E CA -1.497 54.876 56.400 -0.045 0.000 0.775 98 E CB 2.150 31.969 29.700 0.199 0.000 1.207 98 E HN 0.506 nan 8.360 nan 0.000 0.420 99 P HA 0.240 nan 4.420 nan 0.000 0.276 99 P C -0.128 177.012 177.300 -0.266 0.000 1.244 99 P CA -0.524 62.031 63.100 -0.909 0.000 0.801 99 P CB 1.089 31.812 31.700 -1.628 0.000 1.006 100 R N 0.361 120.754 120.500 -0.178 0.000 2.583 100 R HA 0.242 4.573 4.340 -0.015 0.000 0.268 100 R C 1.935 178.153 176.300 -0.137 0.000 1.101 100 R CA -0.001 56.105 56.100 0.011 0.000 1.180 100 R CB -0.382 29.932 30.300 0.025 0.000 1.128 100 R HN 0.669 nan 8.270 nan 0.000 0.568 101 G N 0.224 109.064 108.800 0.067 0.000 2.440 101 G HA2 -0.298 3.653 3.960 -0.015 0.000 0.218 101 G HA3 -0.298 3.653 3.960 -0.015 0.000 0.218 101 G C 1.360 176.245 174.900 -0.024 0.000 1.154 101 G CA 1.211 46.325 45.100 0.023 0.000 0.767 101 G HN 0.631 nan 8.290 nan 0.000 0.552 102 S N 0.669 116.352 115.700 -0.029 0.000 2.419 102 S HA -0.097 4.364 4.470 -0.015 0.000 0.233 102 S C 1.716 176.254 174.600 -0.102 0.000 1.016 102 S CA 1.566 59.737 58.200 -0.048 0.000 0.974 102 S CB -0.168 63.023 63.200 -0.015 0.000 0.786 102 S HN 0.324 nan 8.310 nan 0.000 0.492 103 D N 1.794 122.111 120.400 -0.138 0.000 2.123 103 D HA 0.091 4.722 4.640 -0.015 0.000 0.200 103 D C 1.913 178.059 176.300 -0.257 0.000 0.976 103 D CA 0.935 54.856 54.000 -0.131 0.000 0.831 103 D CB -0.287 40.387 40.800 -0.210 0.000 0.974 103 D HN 0.446 nan 8.370 nan 0.000 0.469 104 I N 1.291 121.577 120.570 -0.473 0.000 2.252 104 I HA -0.201 3.960 4.170 -0.015 0.000 0.245 104 I C 2.272 177.933 176.117 -0.760 0.000 1.102 104 I CA 0.909 61.818 61.300 -0.651 0.000 1.385 104 I CB -0.142 37.256 38.000 -1.004 0.000 1.064 104 I HN -0.104 nan 8.210 nan 0.000 0.414 105 A N 0.319 122.733 122.820 -0.677 0.000 2.235 105 A HA 0.215 4.526 4.320 -0.015 0.000 0.208 105 A C 1.924 179.116 177.584 -0.653 0.000 1.172 105 A CA 0.844 52.223 52.037 -1.096 0.000 0.786 105 A CB -0.828 17.927 19.000 -0.408 0.000 0.804 105 A HN 0.600 nan 8.150 nan 0.000 0.479 106 G N -1.125 107.467 108.800 -0.346 0.000 2.148 106 G HA2 -0.359 3.592 3.960 -0.015 0.000 0.254 106 G HA3 -0.359 3.592 3.960 -0.015 0.000 0.254 106 G C 1.077 175.940 174.900 -0.062 0.000 0.981 106 G CA 1.539 46.559 45.100 -0.133 0.000 0.670 106 G HN 1.299 nan 8.290 nan 0.000 0.528 107 T N -3.149 111.363 114.554 -0.068 0.000 2.978 107 T HA 0.127 4.468 4.350 -0.015 0.000 0.262 107 T C 2.060 176.757 174.700 -0.005 0.000 1.063 107 T CA 2.241 64.329 62.100 -0.021 0.000 1.140 107 T CB -0.177 68.684 68.868 -0.013 0.000 0.886 107 T HN 1.125 nan 8.240 nan 0.000 0.470 108 T N -0.272 114.281 114.554 -0.002 0.000 3.091 108 T HA 0.409 4.750 4.350 -0.015 0.000 0.277 108 T C 0.458 175.187 174.700 0.049 0.000 0.996 108 T CA -0.109 62.004 62.100 0.022 0.000 0.897 108 T CB 0.002 68.887 68.868 0.027 0.000 1.109 108 T HN 0.531 nan 8.240 nan 0.000 0.534 109 S N 1.284 117.015 115.700 0.051 0.000 2.566 109 S HA 0.732 5.193 4.470 -0.015 0.000 0.298 109 S C -0.040 174.560 174.600 0.001 0.000 1.083 109 S CA -0.599 57.649 58.200 0.081 0.000 0.978 109 S CB 1.707 65.054 63.200 0.245 0.000 1.073 109 S HN 0.476 nan 8.310 nan 0.000 0.491 110 T N -0.354 114.165 114.554 -0.058 0.000 2.927 110 T HA 0.452 4.793 4.350 -0.015 0.000 0.281 110 T C 1.064 175.684 174.700 -0.133 0.000 0.998 110 T CA -0.786 61.258 62.100 -0.093 0.000 1.019 110 T CB 0.822 69.625 68.868 -0.108 0.000 1.061 110 T HN 0.557 nan 8.240 nan 0.000 0.518 111 L N 0.980 122.117 121.223 -0.144 0.000 2.043 111 L HA -0.103 4.228 4.340 -0.015 0.000 0.212 111 L C 2.795 179.547 176.870 -0.197 0.000 1.075 111 L CA 1.861 56.584 54.840 -0.194 0.000 0.752 111 L CB -1.031 40.868 42.059 -0.266 0.000 0.891 111 L HN 0.833 nan 8.230 nan 0.000 0.432 112 Q N -0.780 118.907 119.800 -0.188 0.000 2.084 112 Q HA -0.227 4.104 4.340 -0.015 0.000 0.202 112 Q C 2.134 177.947 176.000 -0.311 0.000 0.978 112 Q CA 1.862 57.547 55.803 -0.197 0.000 0.844 112 Q CB -0.154 28.488 28.738 -0.159 0.000 0.898 112 Q HN 0.652 nan 8.270 nan 0.000 0.426 113 E N 0.610 120.559 120.200 -0.418 0.000 2.077 113 E HA -0.231 4.110 4.350 -0.015 0.000 0.193 113 E C 2.081 178.114 176.600 -0.945 0.000 0.989 113 E CA 1.090 56.980 56.400 -0.850 0.000 0.800 113 E CB 0.028 29.172 29.700 -0.926 0.000 0.746 113 E HN 0.375 nan 8.360 nan 0.000 0.452 114 Q N 0.152 119.716 119.800 -0.393 0.000 2.050 114 Q HA -0.158 4.173 4.340 -0.015 0.000 0.202 114 Q C 2.270 178.242 176.000 -0.047 0.000 0.980 114 Q CA 1.022 56.799 55.803 -0.043 0.000 0.840 114 Q CB -0.014 28.724 28.738 0.000 0.000 0.898 114 Q HN 0.264 nan 8.270 nan 0.000 0.424 115 I N 0.490 120.995 120.570 -0.108 0.000 2.208 115 I HA -0.184 3.977 4.170 -0.015 0.000 0.245 115 I C 2.288 178.364 176.117 -0.069 0.000 1.097 115 I CA 1.651 62.917 61.300 -0.057 0.000 1.363 115 I CB -1.636 36.332 38.000 -0.054 0.000 1.051 115 I HN 0.304 nan 8.210 nan 0.000 0.413 116 G N 0.224 108.910 108.800 -0.191 0.000 2.421 116 G HA2 -0.231 3.720 3.960 -0.015 0.000 0.216 116 G HA3 -0.231 3.720 3.960 -0.015 0.000 0.216 116 G C 1.440 176.307 174.900 -0.055 0.000 1.171 116 G CA 0.248 45.239 45.100 -0.182 0.000 0.775 116 G HN 0.275 nan 8.290 nan 0.000 0.543 117 W N 0.663 121.959 121.300 -0.006 0.000 2.358 117 W HA 0.067 4.723 4.660 -0.006 0.000 0.303 117 W C 2.714 179.248 176.519 0.026 0.000 1.208 117 W CA 0.728 58.064 57.345 -0.015 0.000 1.274 117 W CB -0.839 28.575 29.460 -0.077 0.000 1.138 117 W HN 0.240 nan 8.180 nan 0.000 0.515 118 M N -0.210 119.518 119.600 0.214 0.000 2.374 118 M HA -0.108 4.362 4.480 -0.015 0.000 0.264 118 M C 1.667 178.031 176.300 0.107 0.000 1.067 118 M CA 2.081 57.458 55.300 0.128 0.000 1.103 118 M CB -0.502 32.144 32.600 0.077 0.000 1.402 118 M HN -0.077 nan 8.290 nan 0.000 0.444 119 T N -4.369 110.251 114.554 0.110 0.000 3.044 119 T HA 0.101 4.442 4.350 -0.015 0.000 0.260 119 T C 0.564 175.325 174.700 0.103 0.000 1.019 119 T CA -0.414 61.733 62.100 0.079 0.000 0.921 119 T CB -0.255 68.636 68.868 0.039 0.000 1.053 119 T HN 0.318 nan 8.240 nan 0.000 0.533 120 H N 2.096 121.206 119.070 0.067 0.000 2.745 120 H HA 0.221 4.768 4.556 -0.016 0.000 0.373 120 H C -0.545 174.824 175.328 0.067 0.000 1.226 120 H CA 0.386 56.481 56.048 0.077 0.000 1.435 120 H CB 0.503 30.349 29.762 0.141 0.000 1.461 120 H HN 0.161 nan 8.280 nan 0.000 0.616 121 N N 4.326 122.700 118.700 -0.544 0.000 2.518 121 N HA 0.204 4.935 4.740 -0.015 0.000 0.254 121 N C -2.445 172.940 175.510 -0.207 0.000 0.979 121 N CA -1.136 51.758 53.050 -0.260 0.000 0.930 121 N CB 1.975 40.348 38.487 -0.190 0.000 1.152 121 N HN 0.521 nan 8.380 nan 0.000 0.505 122 P HA 0.457 nan 4.420 nan 0.000 0.281 122 P C -2.896 174.569 177.300 0.275 0.000 1.264 122 P CA -1.341 61.842 63.100 0.139 0.000 0.824 122 P CB 0.898 32.670 31.700 0.121 0.000 1.092 123 P HA 0.349 nan 4.420 nan 0.000 0.279 123 P C -0.684 176.720 177.300 0.174 0.000 1.252 123 P CA -0.296 62.928 63.100 0.207 0.000 0.811 123 P CB 0.670 32.448 31.700 0.130 0.000 1.035 124 I N 3.329 123.996 120.570 0.163 0.000 2.405 124 I HA 0.253 4.414 4.170 -0.015 0.000 0.280 124 I C -2.049 174.090 176.117 0.038 0.000 1.027 124 I CA -2.297 59.048 61.300 0.075 0.000 1.161 124 I CB 1.601 39.581 38.000 -0.032 0.000 1.300 124 I HN 0.106 nan 8.210 nan 0.000 0.463 125 P HA 0.034 nan 4.420 nan 0.000 0.244 125 P C 1.161 178.402 177.300 -0.099 0.000 1.769 125 P CA -0.134 62.959 63.100 -0.012 0.000 1.102 125 P CB 0.362 32.059 31.700 -0.005 0.000 1.937 126 V N 0.954 120.804 119.914 -0.108 0.000 2.594 126 V HA -0.081 4.030 4.120 -0.015 0.000 0.253 126 V C 2.252 178.225 176.094 -0.201 0.000 1.069 126 V CA 2.096 64.249 62.300 -0.246 0.000 1.082 126 V CB -1.922 29.787 31.823 -0.190 0.000 0.680 126 V HN 0.310 nan 8.190 nan 0.000 0.469 127 G N -0.213 108.535 108.800 -0.087 0.000 2.402 127 G HA2 -0.141 3.810 3.960 -0.015 0.000 0.216 127 G HA3 -0.141 3.810 3.960 -0.015 0.000 0.216 127 G C 1.502 176.345 174.900 -0.096 0.000 1.162 127 G CA 0.711 45.778 45.100 -0.055 0.000 0.777 127 G HN 0.505 nan 8.290 nan 0.000 0.539 128 E N 0.531 120.668 120.200 -0.105 0.000 2.106 128 E HA -0.021 4.320 4.350 -0.015 0.000 0.192 128 E C 2.588 179.093 176.600 -0.159 0.000 0.984 128 E CA 0.365 56.704 56.400 -0.102 0.000 0.806 128 E CB -0.187 29.475 29.700 -0.062 0.000 0.750 128 E HN 0.528 nan 8.360 nan 0.000 0.458 129 I N 0.271 120.682 120.570 -0.266 0.000 2.179 129 I HA -0.287 3.874 4.170 -0.015 0.000 0.242 129 I C 2.450 178.104 176.117 -0.772 0.000 1.088 129 I CA 1.050 62.067 61.300 -0.471 0.000 1.357 129 I CB -0.362 37.261 38.000 -0.629 0.000 1.051 129 I HN 0.043 nan 8.210 nan 0.000 0.409 130 Y N 2.133 121.930 120.300 -0.839 0.000 2.181 130 Y HA -0.240 4.300 4.550 -0.018 0.000 0.288 130 Y C 2.417 178.156 175.900 -0.269 0.000 1.146 130 Y CA 1.387 59.064 58.100 -0.704 0.000 1.164 130 Y CB -0.475 37.724 38.460 -0.434 0.000 0.982 130 Y HN 0.037 nan 8.280 nan 0.000 0.515 131 K N -0.277 120.032 120.400 -0.152 0.000 2.074 131 K HA -0.250 4.061 4.320 -0.015 0.000 0.209 131 K C 2.400 179.016 176.600 0.027 0.000 1.048 131 K CA 1.764 58.032 56.287 -0.032 0.000 0.926 131 K CB -0.234 32.250 32.500 -0.026 0.000 0.713 131 K HN 0.212 nan 8.250 nan 0.000 0.444 132 R N -0.147 120.346 120.500 -0.010 0.000 2.081 132 R HA -0.157 4.174 4.340 -0.015 0.000 0.235 132 R C 1.823 178.262 176.300 0.231 0.000 1.131 132 R CA 1.594 57.750 56.100 0.094 0.000 0.960 132 R CB -0.075 30.288 30.300 0.106 0.000 0.856 132 R HN 0.268 nan 8.270 nan 0.000 0.436 133 W N 0.653 121.982 121.300 0.047 0.000 2.358 133 W HA -0.067 4.585 4.660 -0.014 0.000 0.303 133 W C 1.976 178.477 176.519 -0.030 0.000 1.208 133 W CA 0.384 57.757 57.345 0.047 0.000 1.274 133 W CB -0.875 28.666 29.460 0.136 0.000 1.138 133 W HN 0.114 nan 8.180 nan 0.000 0.515 134 I N -0.153 120.477 120.570 0.100 0.000 2.226 134 I HA -0.304 3.857 4.170 -0.015 0.000 0.245 134 I C 2.257 178.274 176.117 -0.167 0.000 1.100 134 I CA 1.347 62.561 61.300 -0.143 0.000 1.374 134 I CB -0.601 37.150 38.000 -0.416 0.000 1.057 134 I HN -0.184 nan 8.210 nan 0.000 0.413 135 I N 0.350 120.868 120.570 -0.086 0.000 2.286 135 I HA -0.297 3.864 4.170 -0.015 0.000 0.248 135 I C 2.390 178.505 176.117 -0.004 0.000 1.115 135 I CA 1.349 62.622 61.300 -0.045 0.000 1.392 135 I CB -0.273 37.760 38.000 0.055 0.000 1.065 135 I HN 0.194 nan 8.210 nan 0.000 0.418 136 L N 0.311 121.560 121.223 0.043 0.000 2.042 136 L HA -0.180 4.151 4.340 -0.015 0.000 0.210 136 L C 2.662 179.526 176.870 -0.011 0.000 1.076 136 L CA 1.684 56.544 54.840 0.033 0.000 0.749 136 L CB -1.208 40.891 42.059 0.067 0.000 0.893 136 L HN 0.338 nan 8.230 nan 0.000 0.432 137 G N -0.126 108.661 108.800 -0.022 0.000 2.402 137 G HA2 -0.175 3.776 3.960 -0.015 0.000 0.216 137 G HA3 -0.175 3.776 3.960 -0.015 0.000 0.216 137 G C 1.640 176.479 174.900 -0.102 0.000 1.162 137 G CA 0.416 45.479 45.100 -0.061 0.000 0.777 137 G HN 0.215 nan 8.290 nan 0.000 0.539 138 L N 0.333 121.499 121.223 -0.096 0.000 2.046 138 L HA -0.089 4.242 4.340 -0.015 0.000 0.208 138 L C 2.725 179.558 176.870 -0.061 0.000 1.077 138 L CA 0.868 55.665 54.840 -0.071 0.000 0.747 138 L CB -0.447 41.587 42.059 -0.043 0.000 0.896 138 L HN 0.252 nan 8.230 nan 0.000 0.432 139 N N 0.008 118.684 118.700 -0.040 0.000 2.149 139 N HA -0.193 4.538 4.740 -0.015 0.000 0.188 139 N C 1.733 177.203 175.510 -0.065 0.000 1.019 139 N CA 1.183 54.216 53.050 -0.028 0.000 0.857 139 N CB 0.030 38.514 38.487 -0.006 0.000 0.997 139 N HN 0.398 nan 8.380 nan 0.000 0.426 140 K N 0.933 121.278 120.400 -0.092 0.000 2.057 140 K HA -0.062 4.249 4.320 -0.015 0.000 0.207 140 K C 2.145 178.617 176.600 -0.214 0.000 1.049 140 K CA 0.775 56.988 56.287 -0.122 0.000 0.931 140 K CB -0.189 32.244 32.500 -0.112 0.000 0.714 140 K HN 0.225 nan 8.250 nan 0.000 0.440 141 I N 0.934 121.315 120.570 -0.315 0.000 2.179 141 I HA -0.269 3.892 4.170 -0.015 0.000 0.242 141 I C 2.393 178.201 176.117 -0.514 0.000 1.088 141 I CA 0.996 61.927 61.300 -0.615 0.000 1.357 141 I CB -0.398 37.116 38.000 -0.810 0.000 1.051 141 I HN -0.119 nan 8.210 nan 0.000 0.409 142 V N 0.879 120.663 119.914 -0.216 0.000 2.287 142 V HA -0.317 3.794 4.120 -0.015 0.000 0.248 142 V C 2.670 178.751 176.094 -0.023 0.000 1.053 142 V CA 2.091 64.368 62.300 -0.038 0.000 1.027 142 V CB -0.788 31.056 31.823 0.035 0.000 0.646 142 V HN 0.421 nan 8.190 nan 0.000 0.447 143 R N -0.425 120.045 120.500 -0.051 0.000 2.083 143 R HA -0.222 4.109 4.340 -0.015 0.000 0.237 143 R C 2.379 178.672 176.300 -0.013 0.000 1.137 143 R CA 2.379 58.465 56.100 -0.023 0.000 0.951 143 R CB -0.311 29.968 30.300 -0.035 0.000 0.851 143 R HN 0.513 nan 8.270 nan 0.000 0.434 144 M N -0.564 118.993 119.600 -0.071 0.000 2.175 144 M HA -0.179 4.292 4.480 -0.015 0.000 0.264 144 M C 0.947 177.357 176.300 0.184 0.000 1.063 144 M CA 1.565 56.855 55.300 -0.016 0.000 1.119 144 M CB 0.083 32.592 32.600 -0.152 0.000 1.377 144 M HN 0.169 nan 8.290 nan 0.000 0.415 145 Y N 0.062 120.346 120.300 -0.027 0.000 2.482 145 Y HA 0.210 4.751 4.550 -0.015 0.000 0.270 145 Y C 1.761 177.674 175.900 0.020 0.000 1.152 145 Y CA -0.214 57.886 58.100 -0.000 0.000 1.292 145 Y CB -1.161 37.308 38.460 0.015 0.000 1.070 145 Y HN 0.263 nan 8.280 nan 0.000 0.528 146 S N -0.110 115.688 115.700 0.163 0.000 2.589 146 S HA 0.620 5.081 4.470 -0.015 0.000 0.265 146 S C 0.514 175.159 174.600 0.075 0.000 1.342 146 S CA 0.302 58.562 58.200 0.099 0.000 1.005 146 S CB 1.506 64.746 63.200 0.067 0.000 0.909 146 S HN 0.418 nan 8.310 nan 0.000 0.555 147 G N 0.000 108.832 108.800 0.054 0.000 5.446 147 G HA2 0.000 3.951 3.960 -0.015 0.000 0.244 147 G HA3 0.000 3.951 3.960 -0.015 0.000 0.244 147 G CA 0.000 nan 45.100 nan 0.000 0.502 147 G HN 0.000 nan 8.290 nan 0.000 0.925