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 2av9_1_A DATA FIRST_RESID 5 DATA SEQUENCE PRPLREQYLH FQPISTRWHD NDIYGHVNNV TYYAFFDTAV NTYLIERGGL DATA SEQUENCE DIQGGEVIGL VVSSSCDYFA PVAFPQRIEX GLRVARLGNS SVQYELALFL DATA SEQUENCE EGQREACAAG RFVHVFVERR SSRPVAIPQE LRDALAALQS SA 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.075 177.300 -0.375 0.000 1.155 5 P CA 0.000 62.983 63.100 -0.194 0.000 0.800 5 P CB 0.000 31.641 31.700 -0.099 0.000 0.726 6 R N 1.802 122.028 120.500 -0.457 0.000 2.389 6 R HA 0.515 4.855 4.340 0.000 0.000 0.295 6 R C -2.113 174.070 176.300 -0.195 0.000 1.075 6 R CA -1.367 54.371 56.100 -0.604 0.000 1.005 6 R CB -0.138 29.860 30.300 -0.505 0.000 0.987 6 R HN 0.237 nan 8.270 nan 0.000 0.452 7 P HA -0.059 nan 4.420 nan 0.000 0.267 7 P C -0.751 176.735 177.300 0.311 0.000 1.201 7 P CA 0.378 63.584 63.100 0.177 0.000 0.775 7 P CB 0.530 32.426 31.700 0.326 0.000 0.854 8 L N 2.035 123.486 121.223 0.379 0.000 2.333 8 L HA 0.447 4.787 4.340 0.000 0.000 0.269 8 L C 1.873 179.015 176.870 0.454 0.000 1.010 8 L CA -0.886 54.172 54.840 0.364 0.000 0.818 8 L CB 1.301 43.461 42.059 0.167 0.000 1.306 8 L HN 0.323 nan 8.230 nan 0.000 0.430 9 R N 1.117 121.675 120.500 0.096 0.000 2.134 9 R HA -0.208 4.132 4.340 0.000 0.000 0.248 9 R C 1.788 178.246 176.300 0.263 0.000 1.143 9 R CA 2.203 58.217 56.100 -0.143 0.000 0.957 9 R CB -0.136 29.864 30.300 -0.501 0.000 0.867 9 R HN 0.755 nan 8.270 nan 0.000 0.441 10 E N 0.619 120.903 120.200 0.138 0.000 2.409 10 E HA -0.218 4.132 4.350 0.000 0.000 0.198 10 E C 1.146 177.809 176.600 0.105 0.000 1.024 10 E CA 1.106 57.574 56.400 0.114 0.000 0.861 10 E CB -0.076 29.649 29.700 0.043 0.000 0.788 10 E HN 0.504 nan 8.360 nan 0.000 0.521 11 Q N -0.412 119.461 119.800 0.121 0.000 2.451 11 Q HA 0.072 4.412 4.340 0.000 0.000 0.206 11 Q C -0.380 175.376 176.000 -0.407 0.000 0.947 11 Q CA 0.448 56.177 55.803 -0.125 0.000 0.937 11 Q CB 0.159 28.809 28.738 -0.146 0.000 1.025 11 Q HN 0.286 nan 8.270 nan 0.000 0.511 12 Y N -1.166 119.171 120.300 0.061 0.000 2.487 12 Y HA 0.166 4.716 4.550 0.000 0.000 0.337 12 Y C 0.591 176.404 175.900 -0.146 0.000 1.076 12 Y CA -0.893 57.142 58.100 -0.108 0.000 1.115 12 Y CB 1.088 39.388 38.460 -0.266 0.000 1.235 12 Y HN -0.153 nan 8.280 nan 0.000 0.468 13 L N 0.457 121.624 121.223 -0.093 0.000 2.425 13 L HA 0.131 4.471 4.340 0.000 0.000 0.215 13 L C -0.102 176.746 176.870 -0.037 0.000 1.065 13 L CA 0.915 55.740 54.840 -0.026 0.000 0.842 13 L CB -0.683 41.361 42.059 -0.026 0.000 1.033 13 L HN 0.705 nan 8.230 nan 0.000 0.474 14 H N -1.069 117.793 119.070 -0.348 0.000 2.679 14 H HA 0.551 5.107 4.556 0.000 0.000 0.360 14 H C -1.464 173.580 175.328 -0.473 0.000 1.105 14 H CA -0.569 55.324 56.048 -0.257 0.000 1.196 14 H CB 1.372 30.982 29.762 -0.253 0.000 1.636 14 H HN -0.204 nan 8.280 nan 0.000 0.531 15 F N 2.339 121.975 119.950 -0.524 0.000 2.546 15 F HA 0.403 4.930 4.527 0.000 0.000 0.320 15 F C -0.441 175.173 175.800 -0.309 0.000 1.076 15 F CA -0.630 57.205 58.000 -0.275 0.000 0.928 15 F CB 2.383 41.283 39.000 -0.166 0.000 1.189 15 F HN 0.508 nan 8.300 nan 0.000 0.465 16 Q N 3.944 123.776 119.800 0.053 0.000 2.275 16 Q HA 0.436 4.776 4.340 0.000 0.000 0.258 16 Q C -2.927 173.104 176.000 0.052 0.000 0.960 16 Q CA -2.066 53.766 55.803 0.049 0.000 0.801 16 Q CB 2.433 31.229 28.738 0.096 0.000 1.302 16 Q HN 0.228 nan 8.270 nan 0.000 0.433 17 P HA 0.299 nan 4.420 nan 0.000 0.275 17 P C -0.929 176.356 177.300 -0.025 0.000 1.228 17 P CA 0.037 63.136 63.100 -0.002 0.000 0.786 17 P CB 0.770 32.469 31.700 -0.001 0.000 0.927 18 I N 0.958 121.472 120.570 -0.095 0.000 2.533 18 I HA 0.225 4.395 4.170 0.000 0.000 0.290 18 I C 0.146 176.197 176.117 -0.111 0.000 1.056 18 I CA -0.854 60.377 61.300 -0.116 0.000 1.057 18 I CB 2.157 39.996 38.000 -0.269 0.000 1.240 18 I HN 0.305 nan 8.210 nan 0.000 0.423 19 S N 2.986 118.677 115.700 -0.016 0.000 2.545 19 S HA 0.400 4.870 4.470 0.000 0.000 0.275 19 S C 0.161 174.814 174.600 0.088 0.000 1.299 19 S CA -0.654 57.567 58.200 0.035 0.000 1.048 19 S CB 1.021 64.263 63.200 0.070 0.000 0.938 19 S HN 0.694 nan 8.310 nan 0.000 0.496 20 T N 1.477 116.116 114.554 0.143 0.000 2.899 20 T HA 0.514 4.864 4.350 0.000 0.000 0.295 20 T C -0.040 174.911 174.700 0.417 0.000 1.033 20 T CA -0.835 61.429 62.100 0.275 0.000 1.084 20 T CB 0.377 69.407 68.868 0.271 0.000 0.979 20 T HN 0.769 nan 8.240 nan 0.000 0.532 21 R N 0.248 120.913 120.500 0.274 0.000 2.832 21 R HA 0.301 4.641 4.340 0.000 0.000 0.271 21 R C 1.021 177.069 176.300 -0.420 0.000 0.996 21 R CA -1.055 55.067 56.100 0.037 0.000 0.977 21 R CB 1.155 31.496 30.300 0.069 0.000 1.168 21 R HN 0.889 nan 8.270 nan 0.000 0.482 22 W N 2.463 123.228 121.300 -0.892 0.000 2.317 22 W HA -0.270 4.390 4.660 0.000 0.000 0.318 22 W C 1.067 177.353 176.519 -0.390 0.000 1.227 22 W CA 1.854 58.556 57.345 -1.072 0.000 1.269 22 W CB -0.034 29.087 29.460 -0.566 0.000 1.155 22 W HN 0.694 nan 8.180 nan 0.000 0.484 23 H N 0.423 119.377 119.070 -0.193 0.000 2.543 23 H HA -0.063 4.493 4.556 0.000 0.000 0.269 23 H C 1.266 176.488 175.328 -0.176 0.000 1.005 23 H CA 0.424 56.356 56.048 -0.194 0.000 1.146 23 H CB -0.010 29.746 29.762 -0.010 0.000 1.353 23 H HN 0.038 nan 8.280 nan 0.000 0.595 24 D N 0.450 120.768 120.400 -0.135 0.000 2.149 24 D HA -0.131 4.509 4.640 0.000 0.000 0.198 24 D C 0.336 176.553 176.300 -0.138 0.000 0.990 24 D CA 0.799 54.726 54.000 -0.121 0.000 0.839 24 D CB -0.211 40.614 40.800 0.041 0.000 0.948 24 D HN 0.310 nan 8.370 nan 0.000 0.460 25 N N 2.113 120.723 118.700 -0.151 0.000 2.483 25 N HA 0.045 4.785 4.740 0.000 0.000 0.264 25 N C 0.008 175.416 175.510 -0.169 0.000 1.197 25 N CA 0.051 53.016 53.050 -0.141 0.000 0.927 25 N CB 0.831 39.190 38.487 -0.214 0.000 1.065 25 N HN 0.211 nan 8.380 nan 0.000 0.461 26 D N 0.216 120.542 120.400 -0.124 0.000 2.507 26 D HA 0.109 4.749 4.640 0.000 0.000 0.280 26 D C 1.576 177.751 176.300 -0.209 0.000 1.219 26 D CA -0.528 53.376 54.000 -0.160 0.000 1.085 26 D CB 0.214 40.923 40.800 -0.150 0.000 1.134 26 D HN 0.493 nan 8.370 nan 0.000 0.583 27 I N -3.474 116.896 120.570 -0.334 0.000 2.850 27 I HA -0.126 4.044 4.170 0.000 0.000 0.266 27 I C 0.713 176.605 176.117 -0.375 0.000 1.257 27 I CA 0.883 61.955 61.300 -0.381 0.000 1.465 27 I CB -0.575 37.158 38.000 -0.444 0.000 1.091 27 I HN 0.135 nan 8.210 nan 0.000 0.467 28 Y N 2.020 122.297 120.300 -0.039 0.000 2.457 28 Y HA 0.442 4.992 4.550 0.000 0.000 0.263 28 Y C 1.982 177.830 175.900 -0.085 0.000 1.164 28 Y CA -0.400 57.682 58.100 -0.029 0.000 1.274 28 Y CB -0.050 38.418 38.460 0.014 0.000 1.097 28 Y HN 0.368 nan 8.280 nan 0.000 0.523 29 G N -0.698 108.072 108.800 -0.051 0.000 2.176 29 G HA2 -0.238 3.723 3.960 0.000 0.000 0.253 29 G HA3 -0.238 3.723 3.960 0.000 0.000 0.253 29 G C 0.087 174.812 174.900 -0.290 0.000 0.979 29 G CA 0.135 45.121 45.100 -0.190 0.000 0.641 29 G HN 0.418 nan 8.290 nan 0.000 0.530 30 H N -1.054 118.042 119.070 0.043 0.000 2.797 30 H HA 0.526 5.082 4.556 0.000 0.000 0.362 30 H C 0.326 175.682 175.328 0.048 0.000 1.183 30 H CA -0.543 55.540 56.048 0.058 0.000 1.197 30 H CB 1.649 31.461 29.762 0.083 0.000 1.835 30 H HN 0.057 nan 8.280 nan 0.000 0.567 31 V N 2.690 122.746 119.914 0.237 0.000 2.509 31 V HA -0.127 3.993 4.120 0.000 0.000 0.297 31 V C 1.167 177.368 176.094 0.178 0.000 1.014 31 V CA 0.198 62.589 62.300 0.152 0.000 1.127 31 V CB -0.498 31.398 31.823 0.122 0.000 0.925 31 V HN 0.612 nan 8.190 nan 0.000 0.480 32 N N 5.226 123.952 118.700 0.043 0.000 2.441 32 N HA -0.029 4.711 4.740 0.000 0.000 0.251 32 N C 1.425 176.987 175.510 0.088 0.000 1.242 32 N CA 0.049 53.103 53.050 0.008 0.000 0.898 32 N CB 0.561 38.992 38.487 -0.092 0.000 1.100 32 N HN 0.823 nan 8.380 nan 0.000 0.443 33 N N 2.770 121.435 118.700 -0.059 0.000 2.205 33 N HA -0.155 4.585 4.740 0.000 0.000 0.186 33 N C 1.506 177.084 175.510 0.113 0.000 1.015 33 N CA 1.148 54.083 53.050 -0.191 0.000 0.862 33 N CB -0.449 37.645 38.487 -0.655 0.000 0.986 33 N HN 0.261 nan 8.380 nan 0.000 0.429 34 V N 1.512 121.458 119.914 0.054 0.000 2.427 34 V HA -0.164 3.956 4.120 0.000 0.000 0.248 34 V C 2.349 178.446 176.094 0.005 0.000 1.051 34 V CA 1.984 64.336 62.300 0.086 0.000 1.048 34 V CB -1.008 30.802 31.823 -0.022 0.000 0.666 34 V HN 0.406 nan 8.190 nan 0.000 0.456 35 T N -0.901 113.568 114.554 -0.142 0.000 2.881 35 T HA -0.189 4.162 4.350 0.000 0.000 0.270 35 T C 1.700 175.898 174.700 -0.837 0.000 1.068 35 T CA 1.395 63.210 62.100 -0.475 0.000 1.131 35 T CB -0.379 68.186 68.868 -0.504 0.000 0.871 35 T HN 0.481 nan 8.240 nan 0.000 0.479 36 Y N 0.087 120.007 120.300 -0.632 0.000 2.256 36 Y HA -0.110 4.441 4.550 0.000 0.000 0.288 36 Y C 1.927 177.250 175.900 -0.961 0.000 1.155 36 Y CA 0.736 58.416 58.100 -0.700 0.000 1.203 36 Y CB -0.674 37.466 38.460 -0.533 0.000 0.980 36 Y HN 0.356 nan 8.280 nan 0.000 0.530 37 Y N -1.635 118.328 120.300 -0.562 0.000 2.457 37 Y HA -0.042 4.508 4.550 0.000 0.000 0.292 37 Y C 2.387 178.102 175.900 -0.309 0.000 1.125 37 Y CA 0.459 58.215 58.100 -0.573 0.000 1.254 37 Y CB -0.377 37.867 38.460 -0.360 0.000 1.012 37 Y HN 0.070 nan 8.280 nan 0.000 0.555 38 A N -0.067 122.635 122.820 -0.197 0.000 1.930 38 A HA -0.115 4.205 4.320 0.000 0.000 0.217 38 A C 1.720 179.322 177.584 0.028 0.000 1.175 38 A CA 1.211 53.171 52.037 -0.129 0.000 0.627 38 A CB -0.942 17.939 19.000 -0.198 0.000 0.815 38 A HN 0.373 nan 8.150 nan 0.000 0.443 39 F N -0.735 119.209 119.950 -0.011 0.000 2.134 39 F HA -0.077 4.450 4.527 0.000 0.000 0.299 39 F C 2.079 178.023 175.800 0.241 0.000 1.097 39 F CA 0.240 58.279 58.000 0.065 0.000 1.264 39 F CB -1.364 37.640 39.000 0.006 0.000 1.001 39 F HN 0.195 nan 8.300 nan 0.000 0.479 40 F N 0.785 120.845 119.950 0.183 0.000 2.069 40 F HA -0.193 4.335 4.527 0.000 0.000 0.298 40 F C 2.434 178.329 175.800 0.158 0.000 1.113 40 F CA 1.187 59.296 58.000 0.182 0.000 1.214 40 F CB -1.403 37.695 39.000 0.163 0.000 0.978 40 F HN -0.016 nan 8.300 nan 0.000 0.474 41 D N -0.387 120.146 120.400 0.220 0.000 2.133 41 D HA -0.146 4.494 4.640 0.000 0.000 0.195 41 D C 2.257 178.657 176.300 0.166 0.000 0.997 41 D CA 1.855 55.905 54.000 0.082 0.000 0.840 41 D CB -0.428 40.381 40.800 0.015 0.000 0.947 41 D HN 0.187 nan 8.370 nan 0.000 0.452 42 T N 0.145 114.813 114.554 0.190 0.000 2.737 42 T HA -0.086 4.264 4.350 0.000 0.000 0.265 42 T C 1.933 176.744 174.700 0.185 0.000 1.038 42 T CA 1.554 63.765 62.100 0.184 0.000 1.144 42 T CB -0.290 68.704 68.868 0.209 0.000 0.866 42 T HN 0.191 nan 8.240 nan 0.000 0.434 43 A N 0.822 123.764 122.820 0.202 0.000 1.873 43 A HA -0.024 4.296 4.320 0.000 0.000 0.215 43 A C 2.582 180.247 177.584 0.134 0.000 1.186 43 A CA 1.288 53.425 52.037 0.166 0.000 0.616 43 A CB -0.985 18.099 19.000 0.139 0.000 0.823 43 A HN 0.339 nan 8.150 nan 0.000 0.442 44 V N 1.088 121.055 119.914 0.089 0.000 2.307 44 V HA -0.232 3.888 4.120 0.000 0.000 0.245 44 V C 2.211 178.385 176.094 0.134 0.000 1.045 44 V CA 2.057 64.328 62.300 -0.050 0.000 1.024 44 V CB -0.845 30.805 31.823 -0.287 0.000 0.651 44 V HN 0.577 nan 8.190 nan 0.000 0.449 45 N N -0.181 118.637 118.700 0.197 0.000 2.270 45 N HA -0.116 4.624 4.740 0.000 0.000 0.181 45 N C 1.843 177.453 175.510 0.166 0.000 1.016 45 N CA 1.713 54.889 53.050 0.210 0.000 0.870 45 N CB -0.232 38.376 38.487 0.203 0.000 0.979 45 N HN 0.461 nan 8.380 nan 0.000 0.431 46 T N 0.774 115.426 114.554 0.163 0.000 2.652 46 T HA -0.189 4.161 4.350 0.000 0.000 0.267 46 T C 1.757 176.542 174.700 0.142 0.000 1.039 46 T CA 1.075 63.264 62.100 0.148 0.000 1.153 46 T CB -0.565 68.401 68.868 0.164 0.000 0.863 46 T HN 0.296 nan 8.240 nan 0.000 0.428 47 Y N 1.856 122.182 120.300 0.043 0.000 2.128 47 Y HA -0.117 4.433 4.550 0.000 0.000 0.284 47 Y C 2.071 177.971 175.900 -0.000 0.000 1.154 47 Y CA 1.220 59.295 58.100 -0.041 0.000 1.149 47 Y CB -0.542 37.822 38.460 -0.160 0.000 0.976 47 Y HN 0.120 nan 8.280 nan 0.000 0.505 48 L N -0.506 120.777 121.223 0.099 0.000 2.131 48 L HA -0.236 4.104 4.340 0.000 0.000 0.210 48 L C 2.304 179.162 176.870 -0.020 0.000 1.092 48 L CA 1.456 56.331 54.840 0.058 0.000 0.759 48 L CB -0.538 41.671 42.059 0.249 0.000 0.903 48 L HN 0.309 nan 8.230 nan 0.000 0.435 49 I N -0.649 119.926 120.570 0.010 0.000 2.277 49 I HA -0.192 3.978 4.170 0.000 0.000 0.243 49 I C 2.416 178.506 176.117 -0.045 0.000 1.094 49 I CA 1.123 62.426 61.300 0.004 0.000 1.393 49 I CB -0.132 37.890 38.000 0.037 0.000 1.078 49 I HN 0.193 nan 8.210 nan 0.000 0.417 50 E N 0.280 120.438 120.200 -0.070 0.000 2.072 50 E HA -0.201 4.149 4.350 0.000 0.000 0.190 50 E C 2.107 178.613 176.600 -0.157 0.000 0.982 50 E CA 0.841 57.194 56.400 -0.079 0.000 0.803 50 E CB 0.098 29.779 29.700 -0.032 0.000 0.755 50 E HN 0.155 nan 8.360 nan 0.000 0.453 51 R N -0.170 120.126 120.500 -0.341 0.000 2.206 51 R HA 0.064 4.404 4.340 0.000 0.000 0.198 51 R C 1.743 177.860 176.300 -0.306 0.000 0.986 51 R CA 1.094 56.953 56.100 -0.401 0.000 1.029 51 R CB 0.031 29.844 30.300 -0.812 0.000 0.966 51 R HN 0.134 nan 8.270 nan 0.000 0.487 52 G N -1.374 107.257 108.800 -0.281 0.000 2.986 52 G HA2 0.212 4.172 3.960 0.000 0.000 0.213 52 G HA3 0.212 4.172 3.960 0.000 0.000 0.213 52 G C 0.822 175.670 174.900 -0.086 0.000 1.156 52 G CA 0.146 45.154 45.100 -0.153 0.000 0.763 52 G HN 0.527 nan 8.290 nan 0.000 0.547 53 G N -0.225 108.530 108.800 -0.075 0.000 2.166 53 G HA2 -0.261 3.699 3.960 0.000 0.000 0.260 53 G HA3 -0.261 3.699 3.960 0.000 0.000 0.260 53 G C 0.452 175.345 174.900 -0.012 0.000 0.986 53 G CA 0.316 45.393 45.100 -0.038 0.000 0.683 53 G HN 0.830 nan 8.290 nan 0.000 0.527 54 L N 1.006 122.232 121.223 0.005 0.000 2.615 54 L HA 0.405 4.745 4.340 0.000 0.000 0.284 54 L C 0.208 177.099 176.870 0.036 0.000 1.237 54 L CA 0.532 55.397 54.840 0.043 0.000 0.905 54 L CB 0.723 42.837 42.059 0.093 0.000 1.149 54 L HN 0.237 nan 8.230 nan 0.000 0.499 55 D N 4.652 125.075 120.400 0.037 0.000 2.472 55 D HA 0.169 4.809 4.640 0.000 0.000 0.234 55 D C 0.958 177.281 176.300 0.038 0.000 1.088 55 D CA -0.294 53.724 54.000 0.031 0.000 0.882 55 D CB 0.421 41.234 40.800 0.022 0.000 1.037 55 D HN 0.539 nan 8.370 nan 0.000 0.520 56 I N 0.110 120.704 120.570 0.040 0.000 3.059 56 I HA -0.028 4.143 4.170 0.000 0.000 0.270 56 I C 1.114 177.250 176.117 0.032 0.000 1.238 56 I CA 0.177 61.502 61.300 0.041 0.000 1.478 56 I CB 0.173 38.202 38.000 0.049 0.000 1.097 56 I HN 0.156 nan 8.210 nan 0.000 0.455 57 Q N 2.146 121.963 119.800 0.027 0.000 2.089 57 Q HA 0.143 4.483 4.340 0.000 0.000 0.195 57 Q C 1.888 177.900 176.000 0.020 0.000 0.963 57 Q CA 1.729 57.545 55.803 0.022 0.000 0.834 57 Q CB -0.030 28.720 28.738 0.020 0.000 0.906 57 Q HN 0.663 nan 8.270 nan 0.000 0.452 58 G N -0.040 108.771 108.800 0.020 0.000 4.008 58 G HA2 0.328 4.288 3.960 0.000 0.000 0.278 58 G HA3 0.328 4.288 3.960 0.000 0.000 0.278 58 G C 0.372 175.283 174.900 0.019 0.000 1.021 58 G CA 0.181 45.291 45.100 0.017 0.000 0.833 58 G HN 0.303 nan 8.290 nan 0.000 0.454 59 G N -0.236 108.578 108.800 0.023 0.000 2.594 59 G HA2 0.345 4.305 3.960 0.000 0.000 0.243 59 G HA3 0.345 4.305 3.960 0.000 0.000 0.243 59 G C 0.454 175.371 174.900 0.027 0.000 1.229 59 G CA 0.043 45.158 45.100 0.026 0.000 0.843 59 G HN 0.074 nan 8.290 nan 0.000 0.578 60 E N -0.611 119.604 120.200 0.026 0.000 2.318 60 E HA 0.091 4.442 4.350 0.000 0.000 0.193 60 E C 0.857 177.480 176.600 0.038 0.000 0.998 60 E CA 0.124 56.540 56.400 0.026 0.000 0.859 60 E CB 0.731 30.443 29.700 0.020 0.000 0.812 60 E HN 0.301 nan 8.360 nan 0.000 0.492 61 V N 1.926 121.871 119.914 0.052 0.000 2.495 61 V HA 0.530 4.650 4.120 0.000 0.000 0.298 61 V C -0.052 176.115 176.094 0.120 0.000 1.031 61 V CA -0.770 61.581 62.300 0.086 0.000 0.871 61 V CB 1.393 33.266 31.823 0.082 0.000 0.988 61 V HN 0.374 nan 8.190 nan 0.000 0.432 62 I N 1.308 121.951 120.570 0.123 0.000 3.002 62 I HA 0.991 5.161 4.170 0.000 0.000 0.310 62 I C 0.251 176.370 176.117 0.002 0.000 1.087 62 I CA -0.891 60.462 61.300 0.088 0.000 1.017 62 I CB 2.418 40.428 38.000 0.017 0.000 1.226 62 I HN 0.624 nan 8.210 nan 0.000 0.443 63 G N 4.191 112.840 108.800 -0.253 0.000 2.343 63 G HA2 0.642 4.602 3.960 0.000 0.000 0.319 63 G HA3 0.642 4.602 3.960 0.000 0.000 0.319 63 G C -0.897 173.590 174.900 -0.689 0.000 1.126 63 G CA -0.666 43.874 45.100 -0.932 0.000 0.889 63 G HN 0.547 nan 8.290 nan 0.000 0.457 64 L N 2.118 123.084 121.223 -0.428 0.000 2.346 64 L HA 0.417 4.757 4.340 0.000 0.000 0.274 64 L C -0.135 176.783 176.870 0.080 0.000 1.007 64 L CA -1.212 53.551 54.840 -0.127 0.000 0.818 64 L CB 2.303 44.319 42.059 -0.072 0.000 1.284 64 L HN 0.152 nan 8.230 nan 0.000 0.424 65 V N 3.099 123.116 119.914 0.172 0.000 2.488 65 V HA 0.055 4.175 4.120 0.000 0.000 0.277 65 V C 0.881 177.049 176.094 0.124 0.000 1.046 65 V CA -0.153 62.291 62.300 0.239 0.000 0.986 65 V CB 1.462 33.333 31.823 0.081 0.000 0.989 65 V HN 0.706 nan 8.190 nan 0.000 0.475 66 V N 1.509 121.509 119.914 0.143 0.000 3.635 66 V HA 0.427 4.547 4.120 0.000 0.000 0.266 66 V C 0.525 176.666 176.094 0.079 0.000 1.316 66 V CA 0.741 63.091 62.300 0.083 0.000 1.060 66 V CB 0.270 32.132 31.823 0.065 0.000 0.820 66 V HN 0.866 nan 8.190 nan 0.000 0.447 67 S N 0.172 115.946 115.700 0.124 0.000 2.567 67 S HA 0.806 5.276 4.470 0.000 0.000 0.270 67 S C -0.655 174.059 174.600 0.190 0.000 1.152 67 S CA 0.174 58.441 58.200 0.112 0.000 0.835 67 S CB 1.821 65.076 63.200 0.092 0.000 1.115 67 S HN 1.763 nan 8.310 nan 0.000 0.459 68 S N -0.110 115.693 115.700 0.172 0.000 2.567 68 S HA 0.918 5.388 4.470 0.000 0.000 0.270 68 S C -0.965 173.815 174.600 0.301 0.000 1.152 68 S CA -0.172 58.215 58.200 0.311 0.000 0.835 68 S CB 1.080 64.465 63.200 0.308 0.000 1.115 68 S HN 2.324 nan 8.310 nan 0.000 0.459 69 S N -0.459 115.509 115.700 0.446 0.000 2.565 69 S HA 0.834 5.305 4.470 0.000 0.000 0.269 69 S C -1.091 173.702 174.600 0.320 0.000 1.153 69 S CA -0.789 57.618 58.200 0.345 0.000 0.835 69 S CB 1.078 64.390 63.200 0.186 0.000 1.122 69 S HN 1.912 nan 8.310 nan 0.000 0.462 70 C N 1.383 120.749 119.300 0.111 0.000 2.985 70 C HA 0.744 5.204 4.460 0.000 0.000 0.332 70 C C -2.026 172.694 174.990 -0.450 0.000 1.164 70 C CA -0.292 58.565 59.018 -0.269 0.000 1.347 70 C CB 1.042 28.323 27.740 -0.765 0.000 1.764 70 C HN 0.990 nan 8.230 nan 0.000 0.489 71 D N 2.688 122.724 120.400 -0.606 0.000 2.375 71 D HA 0.444 5.084 4.640 0.000 0.000 0.247 71 D C -1.463 174.107 176.300 -1.217 0.000 1.061 71 D CA 0.079 53.669 54.000 -0.683 0.000 0.834 71 D CB 1.515 42.044 40.800 -0.451 0.000 1.247 71 D HN 0.556 nan 8.370 nan 0.000 0.489 72 Y N 1.331 121.143 120.300 -0.814 0.000 2.328 72 Y HA 0.290 4.840 4.550 0.000 0.000 0.337 72 Y C 0.580 176.090 175.900 -0.651 0.000 0.966 72 Y CA -0.790 56.842 58.100 -0.780 0.000 1.136 72 Y CB 0.880 38.996 38.460 -0.573 0.000 1.170 72 Y HN 0.321 nan 8.280 nan 0.000 0.470 73 F N 0.563 120.514 119.950 0.002 0.000 2.637 73 F HA 0.610 5.137 4.527 0.000 0.000 0.284 73 F C 0.934 176.730 175.800 -0.007 0.000 1.105 73 F CA 0.008 58.005 58.000 -0.005 0.000 1.356 73 F CB 0.602 39.592 39.000 -0.017 0.000 1.096 73 F HN 0.480 nan 8.300 nan 0.000 0.616 74 A N 0.509 123.416 122.820 0.144 0.000 2.574 74 A HA 0.661 4.981 4.320 0.000 0.000 0.297 74 A C -2.833 174.766 177.584 0.024 0.000 1.062 74 A CA -1.388 50.689 52.037 0.068 0.000 0.686 74 A CB 0.746 19.797 19.000 0.086 0.000 1.285 74 A HN -0.157 nan 8.150 nan 0.000 0.403 75 P HA 0.540 nan 4.420 nan 0.000 0.281 75 P C -0.358 176.918 177.300 -0.040 0.000 1.249 75 P CA -0.224 62.765 63.100 -0.185 0.000 0.810 75 P CB 1.404 32.619 31.700 -0.808 0.000 1.008 76 V N -2.007 117.979 119.914 0.120 0.000 3.074 76 V HA 0.986 5.106 4.120 0.000 0.000 0.314 76 V C -0.926 175.332 176.094 0.274 0.000 1.117 76 V CA -1.331 61.070 62.300 0.168 0.000 1.014 76 V CB 1.525 33.428 31.823 0.134 0.000 1.057 76 V HN 0.796 nan 8.190 nan 0.000 0.438 77 A N 2.190 125.147 122.820 0.228 0.000 2.475 77 A HA 0.805 5.125 4.320 0.000 0.000 0.301 77 A C -0.922 176.747 177.584 0.140 0.000 1.059 77 A CA -0.660 51.502 52.037 0.208 0.000 0.710 77 A CB 1.450 20.544 19.000 0.157 0.000 1.288 77 A HN 1.649 nan 8.150 nan 0.000 0.408 78 F N 4.116 124.076 119.950 0.016 0.000 2.602 78 F HA 0.428 4.955 4.527 0.000 0.000 0.367 78 F C -1.372 174.435 175.800 0.012 0.000 1.126 78 F CA -0.900 57.109 58.000 0.015 0.000 1.321 78 F CB 1.020 40.021 39.000 0.002 0.000 1.094 78 F HN 0.350 nan 8.300 nan 0.000 0.594 79 P HA 0.067 nan 4.420 nan 0.000 0.254 79 P C -0.957 176.137 177.300 -0.343 0.000 1.620 79 P CA -0.018 62.438 63.100 -1.073 0.000 1.050 79 P CB 0.152 31.123 31.700 -1.216 0.000 1.539 80 Q N 0.975 120.672 119.800 -0.170 0.000 2.414 80 Q HA 0.079 4.419 4.340 0.000 0.000 0.288 80 Q C 0.344 176.312 176.000 -0.053 0.000 1.086 80 Q CA 0.381 56.139 55.803 -0.076 0.000 0.943 80 Q CB 0.551 29.278 28.738 -0.019 0.000 1.282 80 Q HN 0.214 nan 8.270 nan 0.000 0.438 81 R N 1.962 122.435 120.500 -0.044 0.000 2.308 81 R HA 0.426 4.766 4.340 0.000 0.000 0.305 81 R C -0.213 176.060 176.300 -0.044 0.000 1.053 81 R CA -0.269 55.807 56.100 -0.041 0.000 0.957 81 R CB 0.091 30.372 30.300 -0.032 0.000 1.022 81 R HN 0.517 nan 8.270 nan 0.000 0.461 82 I N -2.817 117.704 120.570 -0.082 0.000 2.934 82 I HA 0.621 4.792 4.170 0.000 0.000 0.306 82 I C -0.375 175.694 176.117 -0.080 0.000 1.110 82 I CA -0.858 60.385 61.300 -0.095 0.000 1.019 82 I CB 2.404 40.274 38.000 -0.216 0.000 1.227 82 I HN 0.315 nan 8.210 nan 0.000 0.434 86 L N 0.900 122.021 121.223 -0.169 0.000 2.464 86 L HA 0.961 5.301 4.340 0.000 0.000 0.266 86 L C -0.132 176.739 176.870 0.002 0.000 0.965 86 L CA -0.491 54.328 54.840 -0.035 0.000 0.833 86 L CB 2.105 44.089 42.059 -0.126 0.000 1.296 86 L HN 1.323 nan 8.230 nan 0.000 0.405 87 R N 2.506 123.018 120.500 0.020 0.000 2.781 87 R HA 0.915 5.255 4.340 0.000 0.000 0.269 87 R C -1.926 174.339 176.300 -0.058 0.000 1.025 87 R CA -0.640 55.414 56.100 -0.076 0.000 0.914 87 R CB 1.096 31.303 30.300 -0.155 0.000 1.236 87 R HN 0.478 nan 8.270 nan 0.000 0.465 88 V N 1.441 121.306 119.914 -0.083 0.000 2.370 88 V HA 0.705 4.825 4.120 0.000 0.000 0.283 88 V C 1.223 177.246 176.094 -0.119 0.000 1.023 88 V CA 0.227 62.461 62.300 -0.109 0.000 0.857 88 V CB 0.979 32.737 31.823 -0.107 0.000 0.985 88 V HN 1.173 nan 8.190 nan 0.000 0.443 89 A N 6.656 129.396 122.820 -0.134 0.000 1.878 89 A HA 0.305 4.625 4.320 0.000 0.000 0.215 89 A C 1.030 178.554 177.584 -0.099 0.000 1.310 89 A CA 0.483 52.456 52.037 -0.107 0.000 0.612 89 A CB 0.121 19.066 19.000 -0.092 0.000 0.989 89 A HN 0.651 nan 8.150 nan 0.000 0.472 90 R N -0.835 119.599 120.500 -0.110 0.000 2.604 90 R HA 0.626 4.966 4.340 0.000 0.000 0.287 90 R C -1.830 174.408 176.300 -0.104 0.000 0.970 90 R CA -0.633 55.414 56.100 -0.087 0.000 0.946 90 R CB 1.555 31.815 30.300 -0.067 0.000 1.127 90 R HN 0.336 nan 8.270 nan 0.000 0.473 91 L N 0.995 122.176 121.223 -0.071 0.000 2.406 91 L HA 0.546 4.886 4.340 0.000 0.000 0.270 91 L C -0.409 176.442 176.870 -0.031 0.000 0.982 91 L CA -0.113 54.690 54.840 -0.060 0.000 0.843 91 L CB 1.713 43.739 42.059 -0.055 0.000 1.225 91 L HN 0.804 nan 8.230 nan 0.000 0.412 92 G N 2.715 111.507 108.800 -0.013 0.000 2.795 92 G HA2 0.237 4.197 3.960 0.000 0.000 0.267 92 G HA3 0.237 4.197 3.960 0.000 0.000 0.267 92 G C 0.318 175.226 174.900 0.014 0.000 1.362 92 G CA -0.405 44.697 45.100 0.002 0.000 1.048 92 G HN 0.557 nan 8.290 nan 0.000 0.547 93 N N -0.062 118.650 118.700 0.019 0.000 2.106 93 N HA -0.103 4.637 4.740 0.000 0.000 0.188 93 N C 2.002 177.537 175.510 0.042 0.000 1.029 93 N CA 1.857 54.919 53.050 0.020 0.000 0.848 93 N CB -0.013 38.485 38.487 0.019 0.000 1.007 93 N HN 0.453 nan 8.380 nan 0.000 0.423 94 S N -1.856 113.890 115.700 0.077 0.000 2.900 94 S HA 0.336 4.806 4.470 0.000 0.000 0.253 94 S C 0.089 174.831 174.600 0.237 0.000 1.029 94 S CA -0.491 57.795 58.200 0.142 0.000 1.096 94 S CB -0.027 63.241 63.200 0.112 0.000 1.067 94 S HN 0.205 nan 8.310 nan 0.000 0.610 95 S N -0.141 115.669 115.700 0.184 0.000 2.607 95 S HA 0.855 5.325 4.470 0.000 0.000 0.273 95 S C -1.274 173.388 174.600 0.102 0.000 1.148 95 S CA -0.596 57.703 58.200 0.164 0.000 0.833 95 S CB 1.710 64.954 63.200 0.073 0.000 1.130 95 S HN 0.965 nan 8.310 nan 0.000 0.470 96 V N 0.639 120.553 119.914 0.001 0.000 2.969 96 V HA 0.608 4.728 4.120 0.000 0.000 0.304 96 V C -1.847 174.003 176.094 -0.407 0.000 1.192 96 V CA -0.338 61.844 62.300 -0.197 0.000 0.962 96 V CB 2.014 33.683 31.823 -0.257 0.000 1.045 96 V HN 1.130 nan 8.190 nan 0.000 0.428 97 Q N 4.288 123.846 119.800 -0.404 0.000 2.333 97 Q HA 0.525 4.865 4.340 0.000 0.000 0.265 97 Q C -1.998 173.728 176.000 -0.456 0.000 0.989 97 Q CA -0.543 55.047 55.803 -0.356 0.000 0.842 97 Q CB 1.557 30.198 28.738 -0.162 0.000 1.262 97 Q HN 0.779 nan 8.270 nan 0.000 0.451 98 Y N 1.493 121.581 120.300 -0.352 0.000 2.387 98 Y HA 0.352 4.902 4.550 0.000 0.000 0.330 98 Y C 0.170 175.895 175.900 -0.291 0.000 1.133 98 Y CA -0.750 57.118 58.100 -0.387 0.000 1.152 98 Y CB 1.433 39.483 38.460 -0.684 0.000 1.215 98 Y HN 0.439 nan 8.280 nan 0.000 0.466 99 E N 3.596 123.774 120.200 -0.035 0.000 2.171 99 E HA 0.529 4.879 4.350 0.000 0.000 0.271 99 E C -1.454 175.180 176.600 0.058 0.000 0.916 99 E CA -0.661 55.737 56.400 -0.004 0.000 0.774 99 E CB 2.500 32.213 29.700 0.022 0.000 1.128 99 E HN 0.496 nan 8.360 nan 0.000 0.403 100 L N 1.144 122.310 121.223 -0.095 0.000 2.371 100 L HA 0.788 5.128 4.340 0.000 0.000 0.262 100 L C -0.670 176.039 176.870 -0.269 0.000 1.006 100 L CA -0.718 53.968 54.840 -0.258 0.000 0.818 100 L CB 2.099 43.754 42.059 -0.674 0.000 1.354 100 L HN 0.609 nan 8.230 nan 0.000 0.415 101 A N 2.010 124.545 122.820 -0.475 0.000 2.549 101 A HA 0.797 5.117 4.320 0.000 0.000 0.297 101 A C -1.818 175.464 177.584 -0.503 0.000 1.061 101 A CA -0.451 51.259 52.037 -0.545 0.000 0.690 101 A CB 1.637 20.105 19.000 -0.888 0.000 1.287 101 A HN 0.685 nan 8.150 nan 0.000 0.402 102 L N 1.594 122.566 121.223 -0.419 0.000 2.307 102 L HA 0.870 5.211 4.340 0.000 0.000 0.284 102 L C -1.729 174.857 176.870 -0.474 0.000 1.023 102 L CA -0.542 54.155 54.840 -0.238 0.000 0.810 102 L CB 0.804 42.893 42.059 0.049 0.000 1.231 102 L HN 0.651 nan 8.230 nan 0.000 0.423 103 F N 4.235 124.203 119.950 0.031 0.000 2.532 103 F HA 0.482 5.009 4.527 0.000 0.000 0.321 103 F C -0.275 175.527 175.800 0.003 0.000 1.089 103 F CA -0.698 57.320 58.000 0.030 0.000 0.926 103 F CB 1.791 40.805 39.000 0.025 0.000 1.168 103 F HN 0.231 nan 8.300 nan 0.000 0.459 104 L N 1.628 122.964 121.223 0.188 0.000 2.397 104 L HA 0.191 4.532 4.340 0.000 0.000 0.271 104 L C 0.576 177.495 176.870 0.083 0.000 1.148 104 L CA -0.369 54.531 54.840 0.099 0.000 0.825 104 L CB 0.682 42.787 42.059 0.076 0.000 1.117 104 L HN 0.642 nan 8.230 nan 0.000 0.456 105 E N 2.273 122.490 120.200 0.029 0.000 2.966 105 E HA -0.107 4.244 4.350 0.000 0.000 0.254 105 E C 0.970 177.560 176.600 -0.017 0.000 0.923 105 E CA 0.807 57.201 56.400 -0.010 0.000 0.960 105 E CB 0.142 29.830 29.700 -0.021 0.000 0.901 105 E HN 0.826 nan 8.360 nan 0.000 0.525 106 G N 3.881 112.649 108.800 -0.054 0.000 2.305 106 G HA2 -0.323 3.637 3.960 0.000 0.000 0.287 106 G HA3 -0.323 3.637 3.960 0.000 0.000 0.287 106 G C -0.194 174.686 174.900 -0.034 0.000 1.036 106 G CA 0.657 45.718 45.100 -0.064 0.000 0.887 106 G HN 0.554 nan 8.290 nan 0.000 0.505 107 Q N -1.778 118.020 119.800 -0.004 0.000 2.365 107 Q HA 0.540 4.880 4.340 0.000 0.000 0.269 107 Q C 1.066 177.096 176.000 0.048 0.000 1.061 107 Q CA -0.986 54.842 55.803 0.042 0.000 0.816 107 Q CB 1.739 30.536 28.738 0.098 0.000 1.325 107 Q HN 0.248 nan 8.270 nan 0.000 0.446 108 R N 1.110 121.636 120.500 0.043 0.000 2.127 108 R HA 0.025 4.365 4.340 0.000 0.000 0.217 108 R C -0.296 176.129 176.300 0.208 0.000 1.074 108 R CA 0.792 56.906 56.100 0.023 0.000 0.991 108 R CB 0.623 30.922 30.300 -0.002 0.000 0.895 108 R HN 0.602 nan 8.270 nan 0.000 0.450 109 E N 0.530 120.877 120.200 0.245 0.000 2.191 109 E HA 0.328 4.678 4.350 0.000 0.000 0.278 109 E C -1.049 175.717 176.600 0.277 0.000 0.972 109 E CA -0.584 55.966 56.400 0.250 0.000 0.804 109 E CB 1.794 31.548 29.700 0.091 0.000 1.110 109 E HN 0.242 nan 8.360 nan 0.000 0.394 110 A N 1.800 124.698 122.820 0.131 0.000 2.498 110 A HA -0.001 4.319 4.320 0.000 0.000 0.239 110 A C 0.929 178.536 177.584 0.037 0.000 1.068 110 A CA -0.388 51.487 52.037 -0.270 0.000 0.766 110 A CB 0.219 18.987 19.000 -0.386 0.000 1.003 110 A HN 0.938 nan 8.150 nan 0.000 0.497 111 C N 1.268 120.575 119.300 0.011 0.000 2.464 111 C HA 0.455 4.915 4.460 0.000 0.000 0.278 111 C C 1.432 176.528 174.990 0.177 0.000 1.375 111 C CA 1.154 60.264 59.018 0.154 0.000 1.761 111 C CB -1.337 26.487 27.740 0.141 0.000 1.944 111 C HN 1.048 nan 8.230 nan 0.000 0.509 112 A N -0.960 121.901 122.820 0.068 0.000 2.605 112 A HA 0.788 5.108 4.320 0.000 0.000 0.294 112 A C -1.517 176.003 177.584 -0.108 0.000 1.062 112 A CA 0.283 52.179 52.037 -0.235 0.000 0.682 112 A CB 0.604 19.388 19.000 -0.359 0.000 1.278 112 A HN 0.726 nan 8.150 nan 0.000 0.410 113 A N -0.053 122.656 122.820 -0.184 0.000 2.547 113 A HA 0.959 5.279 4.320 0.000 0.000 0.297 113 A C -0.068 177.511 177.584 -0.009 0.000 1.056 113 A CA 0.207 52.251 52.037 0.011 0.000 0.688 113 A CB 1.316 20.457 19.000 0.235 0.000 1.282 113 A HN 2.566 nan 8.150 nan 0.000 0.400 114 G N 0.629 109.464 108.800 0.058 0.000 2.753 114 G HA2 0.794 4.754 3.960 0.000 0.000 0.303 114 G HA3 0.794 4.754 3.960 0.000 0.000 0.303 114 G C -1.136 173.756 174.900 -0.014 0.000 1.242 114 G CA -0.358 44.800 45.100 0.095 0.000 0.810 114 G HN 1.229 nan 8.290 nan 0.000 0.515 115 R N -1.521 119.040 120.500 0.101 0.000 2.764 115 R HA 0.790 5.131 4.340 0.000 0.000 0.270 115 R C -1.476 175.001 176.300 0.296 0.000 1.014 115 R CA -0.923 55.215 56.100 0.064 0.000 0.904 115 R CB 1.989 32.323 30.300 0.058 0.000 1.236 115 R HN 1.089 nan 8.270 nan 0.000 0.466 116 F N -1.401 118.599 119.950 0.084 0.000 2.668 116 F HA 0.698 5.225 4.527 0.000 0.000 0.309 116 F C -2.024 173.847 175.800 0.118 0.000 1.117 116 F CA -1.213 56.874 58.000 0.145 0.000 0.951 116 F CB 1.471 40.599 39.000 0.214 0.000 1.323 116 F HN 0.223 nan 8.300 nan 0.000 0.451 117 V N 2.482 122.588 119.914 0.321 0.000 2.417 117 V HA 0.398 4.518 4.120 0.000 0.000 0.291 117 V C -0.703 175.561 176.094 0.282 0.000 1.024 117 V CA -0.465 61.908 62.300 0.123 0.000 0.861 117 V CB 1.364 33.237 31.823 0.083 0.000 0.985 117 V HN 0.922 nan 8.190 nan 0.000 0.436 118 H N 2.249 121.360 119.070 0.069 0.000 2.458 118 H HA 0.631 5.187 4.556 0.000 0.000 0.330 118 H C -0.793 174.418 175.328 -0.195 0.000 1.111 118 H CA -0.761 55.257 56.048 -0.050 0.000 1.245 118 H CB 2.123 31.735 29.762 -0.250 0.000 1.456 118 H HN 0.433 nan 8.280 nan 0.000 0.488 119 V N 4.986 124.849 119.914 -0.086 0.000 2.435 119 V HA 0.153 4.273 4.120 0.000 0.000 0.290 119 V C -0.547 175.379 176.094 -0.281 0.000 1.030 119 V CA -0.565 61.681 62.300 -0.090 0.000 0.881 119 V CB 0.883 32.706 31.823 0.000 0.000 0.983 119 V HN 0.534 nan 8.190 nan 0.000 0.445 120 F N 4.647 124.619 119.950 0.037 0.000 2.404 120 F HA 0.655 5.182 4.527 0.000 0.000 0.345 120 F C 0.297 176.101 175.800 0.007 0.000 1.110 120 F CA -0.424 57.581 58.000 0.008 0.000 1.130 120 F CB 1.622 40.633 39.000 0.018 0.000 1.129 120 F HN 0.387 nan 8.300 nan 0.000 0.500 121 V N -1.185 118.815 119.914 0.143 0.000 3.049 121 V HA 0.563 4.683 4.120 0.000 0.000 0.309 121 V C -0.674 175.464 176.094 0.072 0.000 1.148 121 V CA -1.008 61.339 62.300 0.078 0.000 0.990 121 V CB 1.515 33.356 31.823 0.030 0.000 1.039 121 V HN 0.560 nan 8.190 nan 0.000 0.430 122 E N 1.805 122.037 120.200 0.053 0.000 2.366 122 E HA 0.191 4.541 4.350 0.000 0.000 0.266 122 E C 1.138 177.756 176.600 0.030 0.000 1.015 122 E CA 0.650 57.073 56.400 0.040 0.000 0.906 122 E CB 1.046 30.764 29.700 0.030 0.000 0.979 122 E HN 0.872 nan 8.360 nan 0.000 0.443 123 R N 2.942 123.459 120.500 0.029 0.000 2.120 123 R HA -0.195 4.145 4.340 0.000 0.000 0.234 123 R C 2.578 178.887 176.300 0.015 0.000 1.123 123 R CA 1.983 58.096 56.100 0.021 0.000 0.975 123 R CB -0.181 30.132 30.300 0.022 0.000 0.866 123 R HN 0.487 nan 8.270 nan 0.000 0.446 124 R N 0.113 120.622 120.500 0.015 0.000 2.090 124 R HA -0.031 4.309 4.340 0.000 0.000 0.228 124 R C 2.059 178.365 176.300 0.010 0.000 1.110 124 R CA 1.740 57.847 56.100 0.011 0.000 0.973 124 R CB -0.915 29.392 30.300 0.011 0.000 0.869 124 R HN 0.583 nan 8.270 nan 0.000 0.440 125 S N -2.622 113.085 115.700 0.012 0.000 2.526 125 S HA 0.213 4.683 4.470 0.000 0.000 0.220 125 S C 0.949 175.556 174.600 0.011 0.000 1.017 125 S CA 0.756 58.963 58.200 0.011 0.000 0.930 125 S CB 0.429 63.637 63.200 0.012 0.000 0.856 125 S HN 0.556 nan 8.310 nan 0.000 0.497 126 S N 0.114 115.822 115.700 0.013 0.000 3.380 126 S HA -0.171 4.299 4.470 0.000 0.000 0.300 126 S C 0.601 175.211 174.600 0.016 0.000 1.255 126 S CA 0.978 59.185 58.200 0.011 0.000 0.963 126 S CB -2.340 60.864 63.200 0.006 0.000 1.106 126 S HN 1.224 nan 8.310 nan 0.000 0.629 127 R N 0.957 121.469 120.500 0.020 0.000 2.442 127 R HA 0.547 4.887 4.340 0.000 0.000 0.291 127 R C -2.411 173.909 176.300 0.034 0.000 1.069 127 R CA -1.415 54.699 56.100 0.023 0.000 1.022 127 R CB -1.046 29.266 30.300 0.021 0.000 0.976 127 R HN 0.248 nan 8.270 nan 0.000 0.443 128 P HA 0.121 nan 4.420 nan 0.000 0.265 128 P C -0.554 176.781 177.300 0.059 0.000 1.187 128 P CA -0.179 62.953 63.100 0.055 0.000 0.766 128 P CB 0.982 32.711 31.700 0.049 0.000 0.820 129 V N 2.215 122.178 119.914 0.083 0.000 2.962 129 V HA 0.681 4.801 4.120 0.000 0.000 0.313 129 V C -0.603 175.532 176.094 0.068 0.000 1.099 129 V CA -1.189 61.151 62.300 0.066 0.000 0.971 129 V CB 2.039 33.900 31.823 0.063 0.000 1.028 129 V HN 0.705 nan 8.190 nan 0.000 0.430 130 A N 5.774 128.615 122.820 0.035 0.000 2.584 130 A HA 0.293 4.613 4.320 0.000 0.000 0.239 130 A C 0.211 177.788 177.584 -0.012 0.000 1.043 130 A CA 0.238 52.283 52.037 0.014 0.000 0.756 130 A CB -0.471 18.529 19.000 -0.001 0.000 0.963 130 A HN 0.799 nan 8.150 nan 0.000 0.511 131 I N 4.069 124.608 120.570 -0.051 0.000 2.742 131 I HA 0.033 4.203 4.170 0.000 0.000 0.287 131 I C -1.745 174.276 176.117 -0.160 0.000 1.186 131 I CA -1.046 60.137 61.300 -0.196 0.000 1.417 131 I CB -0.003 37.824 38.000 -0.287 0.000 1.377 131 I HN 0.453 nan 8.210 nan 0.000 0.556 132 P HA 0.011 nan 4.420 nan 0.000 0.265 132 P C 0.719 177.949 177.300 -0.117 0.000 1.187 132 P CA 0.170 63.201 63.100 -0.115 0.000 0.766 132 P CB 0.621 32.257 31.700 -0.106 0.000 0.820 133 Q N 2.916 122.670 119.800 -0.076 0.000 2.077 133 Q HA -0.296 4.044 4.340 0.000 0.000 0.206 133 Q C 2.080 178.040 176.000 -0.067 0.000 0.989 133 Q CA 2.489 58.254 55.803 -0.063 0.000 0.853 133 Q CB -1.614 27.098 28.738 -0.042 0.000 0.907 133 Q HN 0.778 nan 8.270 nan 0.000 0.418 134 E N -0.352 119.808 120.200 -0.066 0.000 2.106 134 E HA -0.107 4.243 4.350 0.000 0.000 0.192 134 E C 2.095 178.649 176.600 -0.076 0.000 0.984 134 E CA 1.022 57.385 56.400 -0.061 0.000 0.806 134 E CB -0.151 29.517 29.700 -0.053 0.000 0.750 134 E HN 0.674 nan 8.360 nan 0.000 0.458 135 L N 0.331 121.488 121.223 -0.110 0.000 2.072 135 L HA -0.079 4.261 4.340 0.000 0.000 0.205 135 L C 2.954 179.752 176.870 -0.119 0.000 1.079 135 L CA 1.178 55.935 54.840 -0.137 0.000 0.752 135 L CB -0.465 41.435 42.059 -0.265 0.000 0.906 135 L HN 0.134 nan 8.230 nan 0.000 0.436 136 R N 0.895 121.313 120.500 -0.136 0.000 2.091 136 R HA -0.217 4.123 4.340 0.000 0.000 0.238 136 R C 2.052 178.329 176.300 -0.037 0.000 1.136 136 R CA 2.153 58.198 56.100 -0.092 0.000 0.959 136 R CB -0.624 29.623 30.300 -0.089 0.000 0.856 136 R HN 0.479 nan 8.270 nan 0.000 0.437 137 D N -0.168 120.213 120.400 -0.033 0.000 2.117 137 D HA -0.048 4.592 4.640 0.000 0.000 0.198 137 D C 1.910 178.223 176.300 0.021 0.000 0.982 137 D CA 1.359 55.352 54.000 -0.010 0.000 0.828 137 D CB -0.550 40.239 40.800 -0.018 0.000 0.967 137 D HN 0.536 nan 8.370 nan 0.000 0.464 138 A N -0.089 122.742 122.820 0.019 0.000 1.933 138 A HA 0.115 4.435 4.320 0.000 0.000 0.218 138 A C 2.404 180.128 177.584 0.233 0.000 1.175 138 A CA 1.425 53.510 52.037 0.079 0.000 0.628 138 A CB -0.449 18.525 19.000 -0.043 0.000 0.814 138 A HN 0.502 nan 8.150 nan 0.000 0.444 139 L N -1.034 120.283 121.223 0.156 0.000 2.109 139 L HA -0.093 4.247 4.340 0.000 0.000 0.207 139 L C 3.036 179.942 176.870 0.060 0.000 1.086 139 L CA 0.917 55.843 54.840 0.144 0.000 0.760 139 L CB -0.445 41.664 42.059 0.084 0.000 0.910 139 L HN 0.397 nan 8.230 nan 0.000 0.437 140 A N 0.101 122.941 122.820 0.034 0.000 1.969 140 A HA -0.126 4.194 4.320 0.000 0.000 0.218 140 A C 2.501 180.097 177.584 0.020 0.000 1.169 140 A CA 1.456 53.498 52.037 0.010 0.000 0.635 140 A CB -0.663 18.337 19.000 0.001 0.000 0.810 140 A HN 0.374 nan 8.150 nan 0.000 0.445 141 A N -0.387 122.464 122.820 0.052 0.000 2.076 141 A HA -0.007 4.313 4.320 0.000 0.000 0.220 141 A C 1.799 179.405 177.584 0.038 0.000 1.160 141 A CA 1.340 53.414 52.037 0.063 0.000 0.653 141 A CB -0.495 18.572 19.000 0.112 0.000 0.801 141 A HN 0.490 nan 8.150 nan 0.000 0.455 142 L N -0.694 120.531 121.223 0.003 0.000 2.611 142 L HA 0.096 4.436 4.340 0.000 0.000 0.229 142 L C 0.352 177.185 176.870 -0.061 0.000 1.137 142 L CA -0.141 54.660 54.840 -0.065 0.000 0.901 142 L CB -0.136 41.827 42.059 -0.160 0.000 1.098 142 L HN 0.420 nan 8.230 nan 0.000 0.456 143 Q N 0.311 120.086 119.800 -0.041 0.000 2.256 143 Q HA 0.356 4.696 4.340 0.000 0.000 0.254 143 Q C -0.366 175.607 176.000 -0.044 0.000 0.916 143 Q CA -0.051 55.721 55.803 -0.051 0.000 0.932 143 Q CB 2.388 31.101 28.738 -0.042 0.000 1.207 143 Q HN 0.021 nan 8.270 nan 0.000 0.426 144 S N 0.378 116.045 115.700 -0.056 0.000 2.542 144 S HA 0.539 5.009 4.470 0.000 0.000 0.293 144 S C 0.471 175.045 174.600 -0.044 0.000 1.089 144 S CA -0.083 58.091 58.200 -0.044 0.000 0.961 144 S CB 1.452 64.624 63.200 -0.047 0.000 1.062 144 S HN 0.756 nan 8.310 nan 0.000 0.483 145 S N 1.665 117.346 115.700 -0.032 0.000 2.562 145 S HA 0.573 5.043 4.470 0.000 0.000 0.221 145 S C 0.885 175.467 174.600 -0.030 0.000 0.975 145 S CA 0.493 58.675 58.200 -0.030 0.000 0.918 145 S CB -0.331 62.856 63.200 -0.022 0.000 0.772 145 S HN 1.056 nan 8.310 nan 0.000 0.531 146 A N 0.000 122.801 122.820 -0.032 0.000 2.254 146 A HA 0.000 4.320 4.320 0.000 0.000 0.244 146 A CA 0.000 52.020 52.037 -0.029 0.000 0.836 146 A CB 0.000 18.985 19.000 -0.024 0.000 0.831 146 A HN 0.000 nan 8.150 nan 0.000 0.486