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 2wwi_1_B DATA FIRST_RESID 3 DATA SEQUENCE DDKKKGKFIV FEGLDRSGKS TQSKLLVEYL KNNNVEVKHL YFPNRETGIG DATA SEQUENCE QIISKYLKME NSMSNETIHL LFSANRWEHM NEIKSLLLKG IWVVCDRYAY DATA SEQUENCE SGVAYSSGAL NLNKTWCMNP DQGLIKPDVV FYLNVPPNYA XXXXXXXEEI DATA SEQUENCE YEKVETQKKI YETYKHFAHE DYWINIDATR KIEDIHNDIV KEVTXXXVEP DATA SEQUENCE EEFNFLW 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.336 176.300 0.060 0.000 2.045 3 D CA 0.000 54.024 54.000 0.041 0.000 0.868 3 D CB 0.000 40.820 40.800 0.033 0.000 0.688 4 D N 2.257 122.704 120.400 0.079 0.000 2.571 4 D HA 0.108 4.748 4.640 0.000 0.000 0.239 4 D C 0.224 176.631 176.300 0.178 0.000 1.267 4 D CA -0.318 53.758 54.000 0.127 0.000 0.823 4 D CB 0.600 41.475 40.800 0.126 0.000 1.056 4 D HN 0.144 nan 8.370 nan 0.000 0.494 5 K N 1.298 121.754 120.400 0.093 0.000 2.258 5 K HA 0.163 4.483 4.320 0.000 0.000 0.264 5 K C 0.371 176.925 176.600 -0.076 0.000 1.007 5 K CA -0.293 56.001 56.287 0.012 0.000 0.941 5 K CB 1.817 34.301 32.500 -0.025 0.000 0.966 5 K HN -0.004 nan 8.250 nan 0.000 0.480 6 K N 2.518 122.687 120.400 -0.384 0.000 2.183 6 K HA 0.113 4.433 4.320 0.000 0.000 0.274 6 K C -0.037 176.322 176.600 -0.402 0.000 1.009 6 K CA -0.185 55.664 56.287 -0.731 0.000 0.888 6 K CB 0.699 32.153 32.500 -1.744 0.000 1.078 6 K HN 0.451 nan 8.250 nan 0.000 0.459 7 K N 1.967 122.214 120.400 -0.254 0.000 2.435 7 K HA 0.158 4.479 4.320 0.000 0.000 0.199 7 K C 0.817 177.351 176.600 -0.110 0.000 1.153 7 K CA -0.204 56.002 56.287 -0.134 0.000 0.974 7 K CB 1.111 33.586 32.500 -0.043 0.000 0.997 7 K HN 0.698 nan 8.250 nan 0.000 0.547 8 G N 1.025 109.728 108.800 -0.162 0.000 2.537 8 G HA2 0.306 4.266 3.960 0.000 0.000 0.297 8 G HA3 0.306 4.266 3.960 0.000 0.000 0.297 8 G C -0.888 173.644 174.900 -0.613 0.000 1.310 8 G CA -0.414 44.528 45.100 -0.263 0.000 1.027 8 G HN -0.109 nan 8.290 nan 0.000 0.505 9 K N -0.448 119.194 120.400 -1.263 0.000 2.221 9 K HA 0.373 4.693 4.320 0.000 0.000 0.258 9 K C -1.798 174.439 176.600 -0.606 0.000 0.944 9 K CA -0.632 54.979 56.287 -1.126 0.000 0.823 9 K CB 2.186 33.545 32.500 -1.902 0.000 1.113 9 K HN 0.263 nan 8.250 nan 0.000 0.431 10 F N 4.956 124.594 119.950 -0.520 0.000 2.382 10 F HA 0.433 4.960 4.527 0.001 0.000 0.361 10 F C -1.006 174.595 175.800 -0.332 0.000 1.109 10 F CA -1.500 56.295 58.000 -0.341 0.000 1.031 10 F CB 0.262 39.078 39.000 -0.307 0.000 1.234 10 F HN 0.327 nan 8.300 nan 0.000 0.445 11 I N 5.789 126.280 120.570 -0.131 0.000 2.392 11 I HA 0.494 4.664 4.170 0.000 0.000 0.295 11 I C -0.863 175.032 176.117 -0.371 0.000 0.985 11 I CA -0.606 60.509 61.300 -0.309 0.000 1.221 11 I CB 1.876 39.844 38.000 -0.054 0.000 1.366 11 I HN 0.305 nan 8.210 nan 0.000 0.467 12 V N 6.885 126.475 119.914 -0.541 0.000 2.483 12 V HA 0.410 4.531 4.120 0.000 0.000 0.297 12 V C -0.575 175.327 176.094 -0.320 0.000 1.027 12 V CA -0.702 61.382 62.300 -0.360 0.000 0.855 12 V CB 1.406 32.957 31.823 -0.454 0.000 0.995 12 V HN 0.350 nan 8.190 nan 0.000 0.424 13 F N 2.943 122.895 119.950 0.005 0.000 2.385 13 F HA 0.637 5.165 4.527 0.000 0.000 0.336 13 F C 0.724 176.569 175.800 0.075 0.000 1.100 13 F CA -0.045 57.980 58.000 0.042 0.000 1.116 13 F CB 1.202 40.245 39.000 0.071 0.000 1.166 13 F HN 0.384 nan 8.300 nan 0.000 0.511 14 E N 0.664 120.980 120.200 0.193 0.000 2.433 14 E HA 0.772 5.122 4.350 0.000 0.000 0.273 14 E C -0.101 176.580 176.600 0.135 0.000 0.950 14 E CA -0.671 55.875 56.400 0.243 0.000 0.796 14 E CB 2.192 32.027 29.700 0.225 0.000 1.330 14 E HN 0.762 nan 8.360 nan 0.000 0.455 15 G N -0.139 108.769 108.800 0.180 0.000 2.325 15 G HA2 0.007 3.967 3.960 0.000 0.000 0.285 15 G HA3 0.007 3.967 3.960 0.000 0.000 0.285 15 G C -1.215 173.946 174.900 0.434 0.000 1.303 15 G CA -0.928 44.190 45.100 0.030 0.000 0.970 15 G HN 0.288 nan 8.290 nan 0.000 0.490 16 L N 0.642 122.086 121.223 0.368 0.000 2.464 16 L HA 0.284 4.624 4.340 0.000 0.000 0.264 16 L C 0.190 177.277 176.870 0.363 0.000 1.199 16 L CA -0.369 54.743 54.840 0.453 0.000 0.818 16 L CB 0.329 42.614 42.059 0.376 0.000 1.102 16 L HN 0.586 nan 8.230 nan 0.000 0.473 17 D N 2.383 123.019 120.400 0.394 0.000 2.434 17 D HA 0.136 4.776 4.640 0.000 0.000 0.252 17 D C 0.227 176.643 176.300 0.193 0.000 1.185 17 D CA 0.245 54.423 54.000 0.297 0.000 0.886 17 D CB 0.215 41.203 40.800 0.313 0.000 1.148 17 D HN 0.385 nan 8.370 nan 0.000 0.483 18 R N 1.196 121.782 120.500 0.143 0.000 3.624 18 R HA -0.154 4.186 4.340 0.000 0.000 0.315 18 R C 0.043 176.385 176.300 0.071 0.000 1.153 18 R CA 0.661 56.808 56.100 0.080 0.000 0.827 18 R CB -2.040 28.282 30.300 0.037 0.000 1.406 18 R HN 0.615 nan 8.270 nan 0.000 0.479 19 S N -1.490 114.269 115.700 0.098 0.000 2.572 19 S HA 0.337 4.807 4.470 0.000 0.000 0.228 19 S C 1.095 175.728 174.600 0.055 0.000 0.963 19 S CA 0.438 58.691 58.200 0.088 0.000 0.939 19 S CB 1.432 64.680 63.200 0.080 0.000 0.804 19 S HN 0.816 nan 8.310 nan 0.000 0.480 20 G N 1.662 110.483 108.800 0.035 0.000 2.142 20 G HA2 -0.268 3.692 3.960 0.000 0.000 0.225 20 G HA3 -0.268 3.692 3.960 0.000 0.000 0.225 20 G C 0.628 175.494 174.900 -0.057 0.000 1.015 20 G CA 0.388 45.484 45.100 -0.006 0.000 0.716 20 G HN 0.503 nan 8.290 nan 0.000 0.508 21 K N 0.161 120.544 120.400 -0.028 0.000 2.001 21 K HA 0.003 4.323 4.320 0.000 0.000 0.208 21 K C 2.732 179.216 176.600 -0.193 0.000 1.048 21 K CA 1.589 57.820 56.287 -0.094 0.000 0.932 21 K CB -0.264 32.278 32.500 0.070 0.000 0.715 21 K HN 0.301 nan 8.250 nan 0.000 0.437 22 S N 0.384 116.042 115.700 -0.069 0.000 2.359 22 S HA -0.144 4.326 4.470 0.000 0.000 0.224 22 S C 2.016 176.554 174.600 -0.103 0.000 1.035 22 S CA 1.848 60.016 58.200 -0.054 0.000 1.018 22 S CB -0.391 62.794 63.200 -0.025 0.000 0.876 22 S HN 0.366 nan 8.310 nan 0.000 0.448 23 T N 2.125 116.614 114.554 -0.108 0.000 2.652 23 T HA -0.107 4.243 4.350 0.000 0.000 0.267 23 T C 1.938 176.538 174.700 -0.167 0.000 1.039 23 T CA 1.094 63.127 62.100 -0.112 0.000 1.153 23 T CB -0.301 68.518 68.868 -0.081 0.000 0.863 23 T HN 0.280 nan 8.240 nan 0.000 0.428 24 Q N 0.903 120.554 119.800 -0.249 0.000 2.172 24 Q HA -0.028 4.312 4.340 0.000 0.000 0.200 24 Q C 2.800 178.563 176.000 -0.395 0.000 0.964 24 Q CA 1.539 57.173 55.803 -0.281 0.000 0.855 24 Q CB -0.419 28.163 28.738 -0.260 0.000 0.918 24 Q HN 0.708 nan 8.270 nan 0.000 0.444 25 S N 0.256 115.553 115.700 -0.672 0.000 2.395 25 S HA -0.011 4.459 4.470 0.000 0.000 0.225 25 S C 1.789 176.371 174.600 -0.030 0.000 1.027 25 S CA 0.379 58.285 58.200 -0.490 0.000 0.965 25 S CB -0.055 62.751 63.200 -0.656 0.000 0.812 25 S HN 0.218 nan 8.310 nan 0.000 0.482 26 K N 1.446 121.873 120.400 0.045 0.000 2.032 26 K HA -0.011 4.309 4.320 0.000 0.000 0.209 26 K C 2.130 178.749 176.600 0.032 0.000 1.048 26 K CA 1.489 57.828 56.287 0.087 0.000 0.927 26 K CB -0.684 31.808 32.500 -0.014 0.000 0.712 26 K HN 0.333 nan 8.250 nan 0.000 0.441 27 L N 0.697 121.889 121.223 -0.051 0.000 1.943 27 L HA -0.246 4.094 4.340 0.000 0.000 0.215 27 L C 2.558 179.478 176.870 0.084 0.000 1.074 27 L CA 0.948 55.720 54.840 -0.113 0.000 0.759 27 L CB -0.668 41.181 42.059 -0.350 0.000 0.888 27 L HN 0.191 nan 8.230 nan 0.000 0.433 28 L N -0.257 121.106 121.223 0.233 0.000 2.064 28 L HA -0.231 4.109 4.340 0.000 0.000 0.216 28 L C 2.355 179.417 176.870 0.319 0.000 1.077 28 L CA 1.756 56.826 54.840 0.385 0.000 0.766 28 L CB -0.579 41.699 42.059 0.366 0.000 0.890 28 L HN -0.018 nan 8.230 nan 0.000 0.435 29 V N 0.655 120.703 119.914 0.223 0.000 2.233 29 V HA -0.338 3.782 4.120 0.000 0.000 0.247 29 V C 2.628 178.802 176.094 0.133 0.000 1.050 29 V CA 2.139 64.550 62.300 0.186 0.000 1.010 29 V CB -0.978 30.980 31.823 0.224 0.000 0.637 29 V HN 0.796 nan 8.190 nan 0.000 0.444 30 E N -0.477 119.789 120.200 0.110 0.000 2.265 30 E HA -0.297 4.054 4.350 0.000 0.000 0.196 30 E C 2.085 178.730 176.600 0.076 0.000 0.996 30 E CA 1.755 58.191 56.400 0.059 0.000 0.832 30 E CB -0.581 29.134 29.700 0.026 0.000 0.756 30 E HN 0.736 nan 8.360 nan 0.000 0.491 31 Y N 1.628 121.954 120.300 0.044 0.000 2.153 31 Y HA -0.069 4.481 4.550 0.001 0.000 0.289 31 Y C 1.894 177.791 175.900 -0.006 0.000 1.127 31 Y CA 1.612 59.746 58.100 0.057 0.000 1.131 31 Y CB -0.226 38.331 38.460 0.161 0.000 0.995 31 Y HN -0.010 nan 8.280 nan 0.000 0.505 32 L N 0.371 121.544 121.223 -0.082 0.000 2.079 32 L HA -0.246 4.094 4.340 0.000 0.000 0.210 32 L C 2.401 179.085 176.870 -0.311 0.000 1.081 32 L CA 1.687 56.358 54.840 -0.283 0.000 0.752 32 L CB -0.564 41.392 42.059 -0.171 0.000 0.896 32 L HN 0.188 nan 8.230 nan 0.000 0.433 33 K N 0.248 120.537 120.400 -0.185 0.000 2.097 33 K HA -0.143 4.177 4.320 0.000 0.000 0.206 33 K C 1.564 178.057 176.600 -0.178 0.000 1.049 33 K CA 1.602 57.799 56.287 -0.149 0.000 0.933 33 K CB -0.244 32.209 32.500 -0.077 0.000 0.717 33 K HN 0.441 nan 8.250 nan 0.000 0.442 34 N N 0.525 119.094 118.700 -0.218 0.000 2.467 34 N HA -0.040 4.700 4.740 0.000 0.000 0.184 34 N C 0.040 175.386 175.510 -0.273 0.000 1.106 34 N CA 0.208 53.132 53.050 -0.210 0.000 0.892 34 N CB 0.218 38.605 38.487 -0.167 0.000 0.969 34 N HN 0.097 nan 8.380 nan 0.000 0.454 35 N N 0.708 119.181 118.700 -0.378 0.000 2.389 35 N HA 0.091 4.832 4.740 0.000 0.000 0.260 35 N C -0.833 174.526 175.510 -0.252 0.000 1.191 35 N CA -0.144 52.706 53.050 -0.334 0.000 0.885 35 N CB 0.206 38.417 38.487 -0.459 0.000 1.162 35 N HN 0.003 nan 8.380 nan 0.000 0.512 36 N N -0.260 118.316 118.700 -0.206 0.000 2.725 36 N HA -0.172 4.568 4.740 0.000 0.000 0.251 36 N C -1.577 173.811 175.510 -0.202 0.000 1.031 36 N CA 0.421 53.373 53.050 -0.162 0.000 0.720 36 N CB -0.844 37.573 38.487 -0.116 0.000 0.930 36 N HN -0.007 nan 8.380 nan 0.000 0.543 37 V N 0.432 120.180 119.914 -0.277 0.000 2.540 37 V HA 0.353 4.473 4.120 0.000 0.000 0.302 37 V C 0.453 176.370 176.094 -0.296 0.000 1.035 37 V CA -0.892 61.174 62.300 -0.390 0.000 0.873 37 V CB 1.899 33.310 31.823 -0.687 0.000 0.992 37 V HN 0.165 nan 8.190 nan 0.000 0.428 38 E N 2.370 122.439 120.200 -0.219 0.000 2.283 38 E HA 0.586 4.937 4.350 0.000 0.000 0.278 38 E C -1.027 175.546 176.600 -0.045 0.000 1.027 38 E CA -0.192 56.153 56.400 -0.092 0.000 0.843 38 E CB 2.229 31.918 29.700 -0.018 0.000 1.062 38 E HN 0.462 nan 8.360 nan 0.000 0.401 39 V N 3.133 123.061 119.914 0.023 0.000 2.852 39 V HA 0.333 4.453 4.120 0.000 0.000 0.300 39 V C -1.671 174.498 176.094 0.124 0.000 1.205 39 V CA -0.781 61.593 62.300 0.122 0.000 0.940 39 V CB 2.065 33.951 31.823 0.105 0.000 1.047 39 V HN 0.557 nan 8.190 nan 0.000 0.429 40 K N 4.278 124.766 120.400 0.148 0.000 2.182 40 K HA 0.519 4.839 4.320 0.000 0.000 0.262 40 K C -0.766 175.944 176.600 0.183 0.000 0.957 40 K CA -0.291 56.080 56.287 0.140 0.000 0.842 40 K CB 1.058 33.621 32.500 0.106 0.000 1.099 40 K HN 0.941 nan 8.250 nan 0.000 0.438 41 H N 4.929 124.057 119.070 0.096 0.000 2.761 41 H HA 0.330 4.886 4.556 0.001 0.000 0.284 41 H C -0.770 174.638 175.328 0.134 0.000 1.105 41 H CA -0.600 55.514 56.048 0.111 0.000 1.352 41 H CB 0.337 30.142 29.762 0.071 0.000 1.423 41 H HN 0.390 nan 8.280 nan 0.000 0.464 42 L N 5.333 126.708 121.223 0.253 0.000 2.352 42 L HA 0.361 4.701 4.340 0.000 0.000 0.269 42 L C -1.051 175.980 176.870 0.269 0.000 1.034 42 L CA -1.346 53.613 54.840 0.198 0.000 0.806 42 L CB 1.341 43.318 42.059 -0.137 0.000 1.244 42 L HN 0.685 nan 8.230 nan 0.000 0.447 43 Y N -0.417 119.750 120.300 -0.221 0.000 2.396 43 Y HA 0.640 5.190 4.550 0.000 0.000 0.332 43 Y C -1.530 174.168 175.900 -0.337 0.000 1.034 43 Y CA -1.617 56.407 58.100 -0.127 0.000 1.057 43 Y CB 0.698 39.182 38.460 0.040 0.000 1.220 43 Y HN 0.145 nan 8.280 nan 0.000 0.440 44 F N 5.028 125.063 119.950 0.143 0.000 2.480 44 F HA 0.746 5.273 4.527 0.000 0.000 0.329 44 F C -2.152 173.760 175.800 0.187 0.000 1.091 44 F CA -2.664 55.385 58.000 0.081 0.000 0.972 44 F CB 1.904 40.959 39.000 0.091 0.000 1.150 44 F HN 0.370 nan 8.300 nan 0.000 0.467 45 P HA 0.107 nan 4.420 nan 0.000 0.278 45 P C -0.912 176.537 177.300 0.247 0.000 1.258 45 P CA -0.469 62.918 63.100 0.478 0.000 0.811 45 P CB 0.912 32.892 31.700 0.467 0.000 1.063 46 N N 1.304 120.103 118.700 0.165 0.000 2.602 46 N HA 0.076 4.816 4.740 0.000 0.000 0.238 46 N C 0.642 176.215 175.510 0.104 0.000 1.084 46 N CA -0.217 52.799 53.050 -0.056 0.000 0.952 46 N CB -0.195 38.216 38.487 -0.127 0.000 1.244 46 N HN 0.115 nan 8.380 nan 0.000 0.512 47 R N 1.031 121.625 120.500 0.156 0.000 2.397 47 R HA -0.038 4.302 4.340 0.000 0.000 0.213 47 R C 0.707 177.073 176.300 0.111 0.000 1.102 47 R CA 0.829 57.011 56.100 0.136 0.000 1.040 47 R CB 0.175 30.566 30.300 0.152 0.000 0.844 47 R HN 0.507 nan 8.270 nan 0.000 0.478 48 E N -0.342 119.928 120.200 0.117 0.000 2.452 48 E HA -0.004 4.346 4.350 0.000 0.000 0.197 48 E C 0.855 177.498 176.600 0.072 0.000 1.022 48 E CA 0.617 57.075 56.400 0.098 0.000 0.890 48 E CB 0.112 29.882 29.700 0.117 0.000 0.918 48 E HN 0.359 nan 8.360 nan 0.000 0.496 49 T N -2.474 112.122 114.554 0.071 0.000 2.810 49 T HA 0.416 4.766 4.350 0.000 0.000 0.277 49 T C 1.566 176.282 174.700 0.027 0.000 0.973 49 T CA -0.082 62.043 62.100 0.042 0.000 0.949 49 T CB 1.549 70.434 68.868 0.030 0.000 1.075 49 T HN -0.031 nan 8.240 nan 0.000 0.537 50 G N 0.591 109.398 108.800 0.011 0.000 2.672 50 G HA2 -0.213 3.747 3.960 0.000 0.000 0.218 50 G HA3 -0.213 3.747 3.960 0.000 0.000 0.218 50 G C 1.451 176.352 174.900 0.002 0.000 1.238 50 G CA 1.377 46.480 45.100 0.005 0.000 0.791 50 G HN 0.805 nan 8.290 nan 0.000 0.606 51 I N 1.549 122.117 120.570 -0.003 0.000 2.208 51 I HA -0.126 4.044 4.170 0.000 0.000 0.245 51 I C 3.128 179.231 176.117 -0.022 0.000 1.097 51 I CA 1.125 62.414 61.300 -0.019 0.000 1.363 51 I CB -0.745 37.245 38.000 -0.016 0.000 1.051 51 I HN 0.279 nan 8.210 nan 0.000 0.413 52 G N 0.258 109.068 108.800 0.017 0.000 2.529 52 G HA2 -0.318 3.642 3.960 0.000 0.000 0.219 52 G HA3 -0.318 3.642 3.960 0.000 0.000 0.219 52 G C 1.566 176.481 174.900 0.024 0.000 1.177 52 G CA 0.913 46.035 45.100 0.036 0.000 0.773 52 G HN 0.438 nan 8.290 nan 0.000 0.573 53 Q N -0.202 119.615 119.800 0.027 0.000 2.135 53 Q HA -0.035 4.305 4.340 0.000 0.000 0.204 53 Q C 2.620 178.633 176.000 0.021 0.000 0.981 53 Q CA 1.117 56.938 55.803 0.031 0.000 0.856 53 Q CB -0.212 28.543 28.738 0.028 0.000 0.902 53 Q HN 0.600 nan 8.270 nan 0.000 0.425 54 I N 0.185 120.755 120.570 0.001 0.000 2.163 54 I HA -0.281 3.889 4.170 0.000 0.000 0.240 54 I C 2.145 178.253 176.117 -0.015 0.000 1.081 54 I CA 1.042 62.340 61.300 -0.003 0.000 1.353 54 I CB -0.303 37.684 38.000 -0.022 0.000 1.054 54 I HN 0.165 nan 8.210 nan 0.000 0.407 55 I N 0.307 120.815 120.570 -0.103 0.000 2.113 55 I HA -0.435 3.735 4.170 0.000 0.000 0.242 55 I C 2.833 178.954 176.117 0.007 0.000 1.057 55 I CA 1.892 63.068 61.300 -0.206 0.000 1.314 55 I CB -0.453 37.294 38.000 -0.422 0.000 1.022 55 I HN 0.270 nan 8.210 nan 0.000 0.408 56 S N 0.412 116.136 115.700 0.039 0.000 2.372 56 S HA -0.302 4.168 4.470 0.000 0.000 0.227 56 S C 2.078 176.731 174.600 0.087 0.000 1.044 56 S CA 1.959 60.211 58.200 0.086 0.000 1.050 56 S CB -0.208 63.038 63.200 0.077 0.000 0.901 56 S HN 0.332 nan 8.310 nan 0.000 0.447 57 K N -0.890 119.555 120.400 0.074 0.000 2.097 57 K HA -0.128 4.193 4.320 0.000 0.000 0.206 57 K C 2.045 178.694 176.600 0.081 0.000 1.049 57 K CA 1.702 58.028 56.287 0.064 0.000 0.933 57 K CB -0.398 32.134 32.500 0.054 0.000 0.717 57 K HN 0.647 nan 8.250 nan 0.000 0.442 58 Y N 1.433 121.722 120.300 -0.018 0.000 2.145 58 Y HA -0.221 4.329 4.550 0.000 0.000 0.286 58 Y C 1.704 177.593 175.900 -0.019 0.000 1.145 58 Y CA 1.440 59.531 58.100 -0.016 0.000 1.148 58 Y CB -0.205 38.240 38.460 -0.024 0.000 0.981 58 Y HN -0.070 nan 8.280 nan 0.000 0.507 59 L N 0.359 121.662 121.223 0.133 0.000 2.017 59 L HA -0.236 4.105 4.340 0.000 0.000 0.208 59 L C 2.516 179.348 176.870 -0.064 0.000 1.073 59 L CA 1.721 56.575 54.840 0.025 0.000 0.745 59 L CB -0.604 41.571 42.059 0.192 0.000 0.894 59 L HN 0.179 nan 8.230 nan 0.000 0.432 60 K N -0.449 119.945 120.400 -0.009 0.000 2.103 60 K HA -0.151 4.170 4.320 0.000 0.000 0.207 60 K C 1.116 177.676 176.600 -0.067 0.000 1.048 60 K CA 1.362 57.638 56.287 -0.018 0.000 0.930 60 K CB 0.030 32.535 32.500 0.009 0.000 0.716 60 K HN 0.190 nan 8.250 nan 0.000 0.444 61 M N -0.516 119.018 119.600 -0.109 0.000 3.066 61 M HA -0.164 4.316 4.480 0.000 0.000 0.234 61 M C -0.651 175.605 176.300 -0.073 0.000 0.512 61 M CA 0.411 55.625 55.300 -0.144 0.000 0.878 61 M CB -0.861 31.658 32.600 -0.136 0.000 3.133 61 M HN 0.126 nan 8.290 nan 0.000 0.384 62 E N 0.063 120.241 120.200 -0.037 0.000 2.465 62 E HA 0.176 4.526 4.350 0.000 0.000 0.195 62 E C 0.312 176.913 176.600 0.002 0.000 1.028 62 E CA 0.206 56.599 56.400 -0.012 0.000 0.899 62 E CB 0.232 29.932 29.700 0.000 0.000 1.032 62 E HN 0.715 nan 8.360 nan 0.000 0.468 63 N N -0.412 118.291 118.700 0.005 0.000 3.316 63 N HA 0.343 5.083 4.740 0.000 0.000 0.300 63 N C -1.030 174.500 175.510 0.034 0.000 1.567 63 N CA -0.815 52.254 53.050 0.032 0.000 0.821 63 N CB 1.336 39.859 38.487 0.060 0.000 1.748 63 N HN -0.143 nan 8.380 nan 0.000 0.603 64 S N -0.971 114.775 115.700 0.076 0.000 2.607 64 S HA 0.822 5.292 4.470 0.000 0.000 0.273 64 S C -0.932 173.777 174.600 0.182 0.000 1.148 64 S CA -0.893 57.382 58.200 0.125 0.000 0.833 64 S CB 1.404 64.647 63.200 0.071 0.000 1.130 64 S HN 0.664 nan 8.310 nan 0.000 0.470 65 M N 0.760 120.519 119.600 0.264 0.000 2.470 65 M HA 0.482 4.962 4.480 0.000 0.000 0.285 65 M C -0.369 176.039 176.300 0.180 0.000 1.213 65 M CA -0.737 54.678 55.300 0.191 0.000 0.901 65 M CB 1.852 34.538 32.600 0.143 0.000 1.718 65 M HN 0.640 nan 8.290 nan 0.000 0.469 66 S N 1.001 116.771 115.700 0.116 0.000 2.593 66 S HA -0.003 4.467 4.470 0.000 0.000 0.300 66 S C 0.751 175.424 174.600 0.122 0.000 1.267 66 S CA 0.468 58.726 58.200 0.097 0.000 1.065 66 S CB -0.085 63.155 63.200 0.067 0.000 0.807 66 S HN 0.855 nan 8.310 nan 0.000 0.499 67 N N 2.957 121.729 118.700 0.121 0.000 2.060 67 N HA -0.196 4.544 4.740 0.000 0.000 0.195 67 N C 1.677 177.288 175.510 0.169 0.000 1.028 67 N CA 1.753 54.892 53.050 0.148 0.000 0.861 67 N CB -0.134 38.405 38.487 0.087 0.000 1.029 67 N HN 0.818 nan 8.380 nan 0.000 0.428 68 E N 0.506 120.769 120.200 0.105 0.000 2.208 68 E HA -0.090 4.260 4.350 0.000 0.000 0.193 68 E C 1.666 178.467 176.600 0.336 0.000 0.988 68 E CA 1.064 57.611 56.400 0.244 0.000 0.828 68 E CB -0.677 29.012 29.700 -0.019 0.000 0.763 68 E HN 0.349 nan 8.360 nan 0.000 0.478 69 T N 1.916 116.581 114.554 0.185 0.000 2.708 69 T HA -0.129 4.222 4.350 0.000 0.000 0.266 69 T C 1.953 176.700 174.700 0.077 0.000 1.037 69 T CA 1.233 63.409 62.100 0.126 0.000 1.146 69 T CB -0.255 68.657 68.868 0.074 0.000 0.865 69 T HN 0.061 nan 8.240 nan 0.000 0.435 70 I N 0.808 121.398 120.570 0.033 0.000 2.252 70 I HA -0.104 4.066 4.170 0.000 0.000 0.245 70 I C 2.234 178.425 176.117 0.124 0.000 1.102 70 I CA 1.303 62.529 61.300 -0.123 0.000 1.385 70 I CB -0.522 37.195 38.000 -0.473 0.000 1.064 70 I HN 0.287 nan 8.210 nan 0.000 0.414 71 H N 0.421 119.623 119.070 0.219 0.000 2.290 71 H HA -0.174 4.382 4.556 0.000 0.000 0.298 71 H C 2.073 177.541 175.328 0.233 0.000 1.087 71 H CA 2.545 58.784 56.048 0.318 0.000 1.291 71 H CB -0.423 29.571 29.762 0.387 0.000 1.369 71 H HN 0.351 nan 8.280 nan 0.000 0.492 72 L N -0.165 121.153 121.223 0.159 0.000 2.083 72 L HA -0.180 4.160 4.340 0.000 0.000 0.209 72 L C 2.676 179.528 176.870 -0.029 0.000 1.083 72 L CA 0.868 55.714 54.840 0.011 0.000 0.752 72 L CB -0.504 41.602 42.059 0.078 0.000 0.899 72 L HN 0.330 nan 8.230 nan 0.000 0.433 73 L N -1.125 120.073 121.223 -0.040 0.000 1.990 73 L HA -0.264 4.076 4.340 0.000 0.000 0.213 73 L C 2.650 179.448 176.870 -0.120 0.000 1.072 73 L CA 1.632 56.402 54.840 -0.116 0.000 0.755 73 L CB -0.597 41.327 42.059 -0.224 0.000 0.889 73 L HN 0.156 nan 8.230 nan 0.000 0.432 74 F N -0.409 119.468 119.950 -0.121 0.000 2.154 74 F HA -0.270 4.258 4.527 0.001 0.000 0.301 74 F C 2.957 178.624 175.800 -0.221 0.000 1.087 74 F CA 1.732 59.643 58.000 -0.148 0.000 1.274 74 F CB -0.670 38.232 39.000 -0.164 0.000 1.009 74 F HN 0.033 nan 8.300 nan 0.000 0.485 75 S N -0.554 115.121 115.700 -0.041 0.000 2.345 75 S HA -0.088 4.383 4.470 0.000 0.000 0.219 75 S C 2.382 177.031 174.600 0.081 0.000 1.031 75 S CA 0.942 59.097 58.200 -0.075 0.000 0.984 75 S CB -0.647 62.505 63.200 -0.080 0.000 0.874 75 S HN 0.299 nan 8.310 nan 0.000 0.451 76 A N 2.355 125.232 122.820 0.096 0.000 1.884 76 A HA -0.260 4.060 4.320 0.000 0.000 0.219 76 A C 2.017 179.674 177.584 0.121 0.000 1.197 76 A CA 2.183 54.297 52.037 0.129 0.000 0.637 76 A CB -1.499 17.520 19.000 0.032 0.000 0.827 76 A HN 0.769 nan 8.150 nan 0.000 0.450 77 N N -0.778 117.956 118.700 0.056 0.000 2.132 77 N HA -0.248 4.492 4.740 0.000 0.000 0.191 77 N C 2.031 177.626 175.510 0.142 0.000 1.015 77 N CA 1.693 54.813 53.050 0.116 0.000 0.864 77 N CB -0.121 38.424 38.487 0.097 0.000 1.006 77 N HN 0.575 nan 8.380 nan 0.000 0.430 78 R N -0.359 120.003 120.500 -0.230 0.000 2.064 78 R HA -0.117 4.223 4.340 0.000 0.000 0.228 78 R C 2.181 178.406 176.300 -0.124 0.000 1.144 78 R CA 1.836 57.611 56.100 -0.542 0.000 0.932 78 R CB -0.539 29.188 30.300 -0.956 0.000 0.833 78 R HN 0.342 nan 8.270 nan 0.000 0.429 79 W N 2.004 123.246 121.300 -0.098 0.000 2.308 79 W HA -0.250 4.411 4.660 0.001 0.000 0.301 79 W C 2.204 178.716 176.519 -0.011 0.000 1.220 79 W CA 1.667 58.982 57.345 -0.050 0.000 1.240 79 W CB -0.309 29.101 29.460 -0.084 0.000 1.142 79 W HN 0.375 nan 8.180 nan 0.000 0.521 80 E N -0.452 119.874 120.200 0.210 0.000 2.331 80 E HA -0.249 4.101 4.350 0.000 0.000 0.199 80 E C 1.009 177.547 176.600 -0.103 0.000 1.008 80 E CA 1.739 58.158 56.400 0.031 0.000 0.843 80 E CB -0.618 29.050 29.700 -0.052 0.000 0.761 80 E HN 0.452 nan 8.360 nan 0.000 0.507 81 H N -0.925 118.228 119.070 0.138 0.000 2.551 81 H HA 0.221 4.777 4.556 0.001 0.000 0.271 81 H C 1.328 176.701 175.328 0.075 0.000 0.984 81 H CA 0.210 56.336 56.048 0.131 0.000 1.164 81 H CB 0.393 30.308 29.762 0.254 0.000 1.437 81 H HN 0.098 nan 8.280 nan 0.000 0.550 82 M N 0.536 120.223 119.600 0.144 0.000 2.358 82 M HA -0.124 4.356 4.480 0.000 0.000 0.264 82 M C 1.597 177.914 176.300 0.028 0.000 1.064 82 M CA 0.807 56.136 55.300 0.049 0.000 1.093 82 M CB -0.537 32.085 32.600 0.037 0.000 1.401 82 M HN 0.324 nan 8.290 nan 0.000 0.440 83 N N 0.814 119.544 118.700 0.050 0.000 2.022 83 N HA -0.193 4.547 4.740 0.000 0.000 0.195 83 N C 1.569 177.086 175.510 0.011 0.000 1.063 83 N CA 1.964 55.026 53.050 0.020 0.000 0.851 83 N CB -0.313 38.184 38.487 0.016 0.000 1.050 83 N HN 0.400 nan 8.380 nan 0.000 0.425 84 E N -0.205 120.014 120.200 0.032 0.000 2.108 84 E HA -0.226 4.124 4.350 0.000 0.000 0.203 84 E C 2.058 178.663 176.600 0.008 0.000 1.022 84 E CA 1.595 58.017 56.400 0.036 0.000 0.823 84 E CB -0.255 29.492 29.700 0.079 0.000 0.744 84 E HN 0.472 nan 8.360 nan 0.000 0.456 85 I N 0.331 120.892 120.570 -0.015 0.000 2.193 85 I HA -0.234 3.937 4.170 0.000 0.000 0.240 85 I C 2.732 178.794 176.117 -0.092 0.000 1.084 85 I CA 1.203 62.438 61.300 -0.108 0.000 1.365 85 I CB -0.283 37.586 38.000 -0.220 0.000 1.064 85 I HN 0.105 nan 8.210 nan 0.000 0.410 86 K N 0.520 120.851 120.400 -0.114 0.000 2.063 86 K HA -0.228 4.092 4.320 0.000 0.000 0.208 86 K C 2.328 178.943 176.600 0.025 0.000 1.048 86 K CA 1.862 58.062 56.287 -0.145 0.000 0.928 86 K CB -0.127 32.192 32.500 -0.301 0.000 0.713 86 K HN 0.074 nan 8.250 nan 0.000 0.442 87 S N 0.595 116.296 115.700 0.002 0.000 2.383 87 S HA -0.075 4.395 4.470 0.000 0.000 0.229 87 S C 1.776 176.404 174.600 0.047 0.000 1.030 87 S CA 1.061 59.279 58.200 0.031 0.000 1.002 87 S CB -0.161 63.050 63.200 0.019 0.000 0.829 87 S HN 0.314 nan 8.310 nan 0.000 0.467 88 L N 0.502 121.744 121.223 0.031 0.000 2.141 88 L HA -0.035 4.305 4.340 0.000 0.000 0.209 88 L C 2.050 178.954 176.870 0.057 0.000 1.094 88 L CA 0.946 55.809 54.840 0.038 0.000 0.763 88 L CB -0.401 41.669 42.059 0.019 0.000 0.908 88 L HN 0.352 nan 8.230 nan 0.000 0.437 89 L N -0.997 120.270 121.223 0.072 0.000 2.249 89 L HA -0.091 4.249 4.340 0.000 0.000 0.207 89 L C 2.343 179.256 176.870 0.072 0.000 1.090 89 L CA 0.406 55.283 54.840 0.062 0.000 0.802 89 L CB -0.242 41.855 42.059 0.063 0.000 0.947 89 L HN 0.186 nan 8.230 nan 0.000 0.453 90 L N -0.122 121.197 121.223 0.161 0.000 2.191 90 L HA -0.185 4.155 4.340 0.000 0.000 0.212 90 L C 2.421 179.332 176.870 0.069 0.000 1.103 90 L CA 1.304 56.219 54.840 0.126 0.000 0.769 90 L CB -0.445 41.707 42.059 0.155 0.000 0.908 90 L HN 0.189 nan 8.230 nan 0.000 0.438 91 K N -0.333 120.107 120.400 0.067 0.000 2.217 91 K HA 0.028 4.349 4.320 0.000 0.000 0.202 91 K C 1.412 178.048 176.600 0.060 0.000 1.051 91 K CA 0.882 57.202 56.287 0.056 0.000 0.952 91 K CB 0.021 32.553 32.500 0.053 0.000 0.736 91 K HN 0.422 nan 8.250 nan 0.000 0.453 92 G N 0.675 109.517 108.800 0.070 0.000 2.192 92 G HA2 -0.196 3.765 3.960 0.000 0.000 0.193 92 G HA3 -0.196 3.765 3.960 0.000 0.000 0.193 92 G C 0.144 175.157 174.900 0.189 0.000 0.999 92 G CA -0.422 44.736 45.100 0.096 0.000 0.659 92 G HN 0.105 nan 8.290 nan 0.000 0.503 93 I N 0.620 121.285 120.570 0.159 0.000 2.836 93 I HA 0.352 4.522 4.170 0.000 0.000 0.285 93 I C 0.808 177.117 176.117 0.320 0.000 1.174 93 I CA -0.292 61.133 61.300 0.208 0.000 1.405 93 I CB 0.346 38.419 38.000 0.123 0.000 1.385 93 I HN 0.100 nan 8.210 nan 0.000 0.594 94 W N 4.269 125.575 121.300 0.010 0.000 2.436 94 W HA 0.565 5.225 4.660 0.000 0.000 0.347 94 W C -0.670 175.869 176.519 0.032 0.000 1.136 94 W CA -0.621 56.738 57.345 0.024 0.000 1.286 94 W CB 0.791 30.277 29.460 0.044 0.000 1.253 94 W HN -0.057 nan 8.180 nan 0.000 0.617 95 V N 3.085 123.153 119.914 0.256 0.000 2.409 95 V HA 0.291 4.411 4.120 0.000 0.000 0.290 95 V C -0.693 175.591 176.094 0.316 0.000 1.017 95 V CA -1.066 61.347 62.300 0.190 0.000 0.841 95 V CB 1.324 33.103 31.823 -0.073 0.000 1.003 95 V HN 0.234 nan 8.190 nan 0.000 0.426 96 V N 4.632 124.686 119.914 0.234 0.000 2.348 96 V HA 0.328 4.449 4.120 0.000 0.000 0.270 96 V C 0.076 176.222 176.094 0.088 0.000 1.037 96 V CA -0.292 62.121 62.300 0.189 0.000 0.872 96 V CB 1.283 33.194 31.823 0.146 0.000 1.002 96 V HN 0.966 nan 8.190 nan 0.000 0.464 97 C N 5.143 124.558 119.300 0.192 0.000 2.379 97 C HA 0.538 4.998 4.460 0.000 0.000 0.323 97 C C -0.282 174.843 174.990 0.225 0.000 1.262 97 C CA -0.674 58.460 59.018 0.192 0.000 1.581 97 C CB 1.003 28.970 27.740 0.378 0.000 2.221 97 C HN 0.918 nan 8.230 nan 0.000 0.497 98 D N 5.577 126.107 120.400 0.218 0.000 2.428 98 D HA 0.430 5.070 4.640 0.000 0.000 0.221 98 D C -0.128 176.383 176.300 0.351 0.000 1.123 98 D CA 0.314 54.484 54.000 0.283 0.000 0.869 98 D CB 0.183 41.137 40.800 0.257 0.000 1.032 98 D HN 0.812 nan 8.370 nan 0.000 0.506 99 R N 1.014 121.750 120.500 0.395 0.000 1.344 99 R HA -0.218 4.122 4.340 0.000 0.000 0.438 99 R C -1.433 175.233 176.300 0.610 0.000 1.330 99 R CA 0.104 56.478 56.100 0.456 0.000 1.237 99 R CB -0.901 29.630 30.300 0.385 0.000 3.375 99 R HN 0.617 nan 8.270 nan 0.000 0.516 100 Y N -1.132 119.349 120.300 0.301 0.000 2.877 100 Y HA 0.448 4.998 4.550 0.000 0.000 0.295 100 Y C 0.432 176.274 175.900 -0.097 0.000 1.701 100 Y CA 0.396 58.565 58.100 0.116 0.000 1.084 100 Y CB -0.025 38.520 38.460 0.141 0.000 2.790 100 Y HN 0.589 nan 8.280 nan 0.000 0.364 101 A N 0.112 122.540 122.820 -0.655 0.000 2.019 101 A HA -0.132 4.188 4.320 0.000 0.000 0.219 101 A C 1.521 178.970 177.584 -0.226 0.000 1.164 101 A CA 2.134 53.836 52.037 -0.559 0.000 0.644 101 A CB -1.197 17.363 19.000 -0.732 0.000 0.805 101 A HN 0.682 nan 8.150 nan 0.000 0.449 102 Y N 0.269 120.701 120.300 0.221 0.000 2.114 102 Y HA -0.180 4.371 4.550 0.001 0.000 0.284 102 Y C 2.979 179.116 175.900 0.394 0.000 1.143 102 Y CA 1.262 59.535 58.100 0.289 0.000 1.135 102 Y CB -1.115 37.584 38.460 0.400 0.000 0.980 102 Y HN 0.208 nan 8.280 nan 0.000 0.499 103 S N 0.200 116.214 115.700 0.525 0.000 2.380 103 S HA -0.264 4.206 4.470 0.000 0.000 0.229 103 S C 2.437 177.108 174.600 0.119 0.000 1.043 103 S CA 1.386 59.791 58.200 0.342 0.000 1.038 103 S CB -1.215 62.117 63.200 0.219 0.000 0.872 103 S HN 0.712 nan 8.310 nan 0.000 0.456 104 G N 1.021 109.830 108.800 0.015 0.000 2.514 104 G HA2 -0.214 3.747 3.960 0.000 0.000 0.217 104 G HA3 -0.214 3.747 3.960 0.000 0.000 0.217 104 G C 1.432 176.442 174.900 0.184 0.000 1.198 104 G CA 1.336 46.415 45.100 -0.034 0.000 0.780 104 G HN 0.463 nan 8.290 nan 0.000 0.565 105 V N 1.251 121.319 119.914 0.258 0.000 2.591 105 V HA 0.037 4.157 4.120 0.000 0.000 0.249 105 V C 3.214 179.366 176.094 0.097 0.000 1.053 105 V CA 1.680 64.125 62.300 0.242 0.000 1.068 105 V CB -0.423 31.604 31.823 0.339 0.000 0.689 105 V HN 0.500 nan 8.190 nan 0.000 0.462 106 A N -1.042 121.818 122.820 0.067 0.000 1.930 106 A HA -0.166 4.154 4.320 0.000 0.000 0.217 106 A C 2.021 179.472 177.584 -0.221 0.000 1.175 106 A CA 1.630 53.532 52.037 -0.224 0.000 0.627 106 A CB -0.518 17.997 19.000 -0.807 0.000 0.815 106 A HN 0.554 nan 8.150 nan 0.000 0.443 107 Y N -0.334 119.835 120.300 -0.219 0.000 2.301 107 Y HA 0.014 4.565 4.550 0.000 0.000 0.295 107 Y C 2.979 178.753 175.900 -0.210 0.000 1.119 107 Y CA 1.026 58.959 58.100 -0.278 0.000 1.162 107 Y CB -0.367 37.904 38.460 -0.315 0.000 1.046 107 Y HN 0.240 nan 8.280 nan 0.000 0.538 108 S N -0.596 115.158 115.700 0.090 0.000 2.356 108 S HA -0.220 4.251 4.470 0.000 0.000 0.223 108 S C 2.293 176.885 174.600 -0.014 0.000 1.032 108 S CA 1.620 59.878 58.200 0.097 0.000 1.005 108 S CB -0.613 62.687 63.200 0.166 0.000 0.867 108 S HN 0.508 nan 8.310 nan 0.000 0.449 109 S N 0.969 116.631 115.700 -0.063 0.000 2.387 109 S HA 0.025 4.495 4.470 0.000 0.000 0.226 109 S C 1.958 176.484 174.600 -0.125 0.000 1.026 109 S CA 1.393 59.527 58.200 -0.110 0.000 0.972 109 S CB -0.589 62.516 63.200 -0.160 0.000 0.814 109 S HN 0.510 nan 8.310 nan 0.000 0.477 110 G N 0.564 109.269 108.800 -0.159 0.000 2.404 110 G HA2 0.240 4.200 3.960 0.000 0.000 0.213 110 G HA3 0.240 4.200 3.960 0.000 0.000 0.213 110 G C 1.661 176.471 174.900 -0.150 0.000 1.189 110 G CA 0.673 45.668 45.100 -0.175 0.000 0.796 110 G HN 0.701 nan 8.290 nan 0.000 0.532 111 A N 0.279 122.981 122.820 -0.198 0.000 1.878 111 A HA 0.326 4.647 4.320 0.000 0.000 0.213 111 A C 2.194 179.779 177.584 0.001 0.000 1.192 111 A CA 0.752 52.710 52.037 -0.132 0.000 0.619 111 A CB -0.258 18.523 19.000 -0.366 0.000 0.837 111 A HN 0.280 nan 8.150 nan 0.000 0.446 112 L N -0.870 120.364 121.223 0.018 0.000 2.592 112 L HA 0.124 4.464 4.340 0.000 0.000 0.227 112 L C 0.192 177.070 176.870 0.013 0.000 1.127 112 L CA 0.028 54.917 54.840 0.081 0.000 0.884 112 L CB -0.415 41.736 42.059 0.153 0.000 1.065 112 L HN 0.435 nan 8.230 nan 0.000 0.457 113 N N 1.069 119.751 118.700 -0.029 0.000 2.725 113 N HA -0.164 4.576 4.740 0.000 0.000 0.249 113 N C -0.093 175.366 175.510 -0.084 0.000 1.103 113 N CA 0.594 53.609 53.050 -0.058 0.000 0.707 113 N CB -1.016 37.444 38.487 -0.045 0.000 1.043 113 N HN 0.310 nan 8.380 nan 0.000 0.553 114 L N 0.476 121.645 121.223 -0.089 0.000 2.439 114 L HA 0.235 4.575 4.340 0.000 0.000 0.261 114 L C 1.344 178.151 176.870 -0.104 0.000 1.153 114 L CA -0.554 54.208 54.840 -0.130 0.000 0.808 114 L CB 0.482 42.465 42.059 -0.126 0.000 1.126 114 L HN 0.122 nan 8.230 nan 0.000 0.460 115 N N 1.326 119.970 118.700 -0.093 0.000 2.483 115 N HA -0.020 4.720 4.740 0.000 0.000 0.264 115 N C 0.552 176.053 175.510 -0.014 0.000 1.197 115 N CA 0.255 53.275 53.050 -0.050 0.000 0.927 115 N CB 1.092 39.568 38.487 -0.019 0.000 1.065 115 N HN 0.548 nan 8.380 nan 0.000 0.461 116 K N 1.875 122.205 120.400 -0.116 0.000 2.009 116 K HA -0.137 4.183 4.320 0.000 0.000 0.210 116 K C 1.700 178.242 176.600 -0.096 0.000 1.049 116 K CA 2.006 58.179 56.287 -0.189 0.000 0.929 116 K CB -0.207 32.037 32.500 -0.427 0.000 0.714 116 K HN 0.592 nan 8.250 nan 0.000 0.440 117 T N 0.276 114.794 114.554 -0.059 0.000 2.652 117 T HA -0.219 4.131 4.350 0.000 0.000 0.267 117 T C 1.292 176.014 174.700 0.037 0.000 1.039 117 T CA 1.602 63.688 62.100 -0.024 0.000 1.153 117 T CB -0.416 68.453 68.868 0.002 0.000 0.863 117 T HN 0.441 nan 8.240 nan 0.000 0.428 118 W N 0.885 122.141 121.300 -0.074 0.000 2.321 118 W HA -0.237 4.423 4.660 0.000 0.000 0.306 118 W C 2.424 178.921 176.519 -0.036 0.000 1.217 118 W CA 0.643 57.959 57.345 -0.048 0.000 1.257 118 W CB -0.754 28.662 29.460 -0.075 0.000 1.145 118 W HN 0.221 nan 8.180 nan 0.000 0.509 119 C N -0.004 119.353 119.300 0.095 0.000 2.435 119 C HA -0.142 4.318 4.460 0.000 0.000 0.279 119 C C 2.677 177.752 174.990 0.143 0.000 1.321 119 C CA 1.436 60.420 59.018 -0.055 0.000 1.752 119 C CB -1.235 26.445 27.740 -0.100 0.000 1.959 119 C HN 0.390 nan 8.230 nan 0.000 0.500 120 M N 0.362 119.985 119.600 0.038 0.000 2.287 120 M HA -0.030 4.450 4.480 0.000 0.000 0.266 120 M C 1.882 178.315 176.300 0.221 0.000 1.079 120 M CA 0.950 56.301 55.300 0.085 0.000 1.146 120 M CB -0.580 31.804 32.600 -0.360 0.000 1.374 120 M HN 0.359 nan 8.290 nan 0.000 0.435 121 N N 1.098 119.825 118.700 0.046 0.000 2.091 121 N HA -0.151 4.589 4.740 0.000 0.000 0.193 121 N C -0.917 174.644 175.510 0.085 0.000 1.021 121 N CA 1.702 54.782 53.050 0.051 0.000 0.862 121 N CB -1.865 36.567 38.487 -0.092 0.000 1.018 121 N HN 0.348 nan 8.380 nan 0.000 0.429 122 P HA -0.052 nan 4.420 nan 0.000 0.221 122 P C 0.415 177.869 177.300 0.258 0.000 1.150 122 P CA 1.270 64.394 63.100 0.039 0.000 0.800 122 P CB 0.070 31.730 31.700 -0.066 0.000 0.787 123 D N -0.449 120.111 120.400 0.267 0.000 2.340 123 D HA -0.006 4.634 4.640 0.000 0.000 0.220 123 D C 1.093 177.468 176.300 0.124 0.000 1.039 123 D CA 0.245 54.347 54.000 0.170 0.000 0.866 123 D CB 0.021 40.866 40.800 0.075 0.000 0.913 123 D HN 0.435 nan 8.370 nan 0.000 0.523 124 Q N -0.351 119.659 119.800 0.349 0.000 2.304 124 Q HA 0.356 4.696 4.340 0.000 0.000 0.260 124 Q C 0.760 176.913 176.000 0.255 0.000 0.965 124 Q CA 0.483 56.420 55.803 0.223 0.000 0.898 124 Q CB 1.118 30.106 28.738 0.417 0.000 1.196 124 Q HN 0.094 nan 8.270 nan 0.000 0.402 125 G N 2.831 111.711 108.800 0.134 0.000 2.253 125 G HA2 -0.205 3.755 3.960 0.000 0.000 0.209 125 G HA3 -0.205 3.755 3.960 0.000 0.000 0.209 125 G C 0.050 175.028 174.900 0.129 0.000 0.997 125 G CA -0.086 45.152 45.100 0.231 0.000 0.640 125 G HN 0.556 nan 8.290 nan 0.000 0.496 126 L N 0.951 121.996 121.223 -0.295 0.000 2.474 126 L HA 0.427 4.767 4.340 0.000 0.000 0.259 126 L C 1.249 178.129 176.870 0.017 0.000 1.232 126 L CA -0.454 54.074 54.840 -0.521 0.000 0.821 126 L CB 0.274 41.883 42.059 -0.749 0.000 1.108 126 L HN 0.103 nan 8.230 nan 0.000 0.495 127 I N 1.179 121.794 120.570 0.075 0.000 2.496 127 I HA 0.044 4.215 4.170 0.000 0.000 0.285 127 I C 0.566 176.717 176.117 0.057 0.000 1.080 127 I CA 0.143 61.469 61.300 0.042 0.000 1.404 127 I CB 0.602 38.626 38.000 0.041 0.000 1.403 127 I HN 0.437 nan 8.210 nan 0.000 0.539 128 K N 8.494 128.815 120.400 -0.131 0.000 2.383 128 K HA 0.250 4.570 4.320 0.000 0.000 0.286 128 K C -2.249 174.159 176.600 -0.319 0.000 1.051 128 K CA -1.452 54.685 56.287 -0.250 0.000 0.974 128 K CB 0.614 32.945 32.500 -0.281 0.000 0.968 128 K HN 0.246 nan 8.250 nan 0.000 0.475 129 P HA 0.045 nan 4.420 nan 0.000 0.274 129 P C -0.425 176.460 177.300 -0.691 0.000 1.237 129 P CA -0.189 62.415 63.100 -0.826 0.000 0.793 129 P CB 0.740 31.671 31.700 -1.282 0.000 0.977 130 D N -0.638 119.442 120.400 -0.533 0.000 2.277 130 D HA 0.044 4.685 4.640 0.000 0.000 0.208 130 D C 0.407 176.445 176.300 -0.437 0.000 0.962 130 D CA 1.147 54.886 54.000 -0.435 0.000 0.865 130 D CB 0.469 41.046 40.800 -0.372 0.000 0.939 130 D HN 0.055 nan 8.370 nan 0.000 0.510 131 V N 0.146 119.733 119.914 -0.545 0.000 3.077 131 V HA 0.228 4.349 4.120 0.000 0.000 0.299 131 V C -1.557 174.140 176.094 -0.661 0.000 1.276 131 V CA -0.736 61.232 62.300 -0.552 0.000 0.993 131 V CB 2.840 34.247 31.823 -0.694 0.000 1.076 131 V HN -0.286 nan 8.190 nan 0.000 0.434 132 V N 5.461 124.993 119.914 -0.636 0.000 2.407 132 V HA 0.511 4.631 4.120 0.000 0.000 0.291 132 V C -0.848 174.662 176.094 -0.972 0.000 1.018 132 V CA -0.497 61.337 62.300 -0.778 0.000 0.842 132 V CB 1.478 32.826 31.823 -0.792 0.000 0.996 132 V HN 0.658 nan 8.190 nan 0.000 0.426 133 F N 4.751 124.284 119.950 -0.695 0.000 2.404 133 F HA 0.327 4.854 4.527 -0.000 0.000 0.359 133 F C 0.003 175.507 175.800 -0.494 0.000 1.134 133 F CA -0.613 57.029 58.000 -0.596 0.000 1.160 133 F CB 0.327 38.922 39.000 -0.675 0.000 1.186 133 F HN 0.550 nan 8.300 nan 0.000 0.526 134 Y N 5.301 125.252 120.300 -0.582 0.000 2.477 134 Y HA 0.476 5.026 4.550 -0.000 0.000 0.349 134 Y C -0.557 175.250 175.900 -0.155 0.000 0.977 134 Y CA -1.115 56.687 58.100 -0.496 0.000 1.214 134 Y CB 0.235 38.242 38.460 -0.756 0.000 1.124 134 Y HN 0.409 nan 8.280 nan 0.000 0.521 135 L N 6.517 127.486 121.223 -0.423 0.000 2.369 135 L HA 0.156 4.496 4.340 0.000 0.000 0.279 135 L C 0.159 176.645 176.870 -0.639 0.000 1.108 135 L CA 0.205 54.845 54.840 -0.335 0.000 0.852 135 L CB 0.210 42.204 42.059 -0.108 0.000 1.169 135 L HN 0.679 nan 8.230 nan 0.000 0.452 136 N N 2.978 121.429 118.700 -0.415 0.000 2.558 136 N HA 0.359 5.100 4.740 0.000 0.000 0.233 136 N C -1.077 174.456 175.510 0.039 0.000 1.038 136 N CA -0.469 52.434 53.050 -0.245 0.000 0.934 136 N CB 0.822 39.338 38.487 0.047 0.000 1.175 136 N HN 0.297 nan 8.380 nan 0.000 0.512 137 V N 4.932 124.918 119.914 0.120 0.000 2.427 137 V HA 0.468 4.588 4.120 0.000 0.000 0.286 137 V C -1.832 174.396 176.094 0.223 0.000 1.034 137 V CA -1.701 60.720 62.300 0.202 0.000 0.893 137 V CB 1.383 33.355 31.823 0.248 0.000 0.982 137 V HN 0.623 nan 8.190 nan 0.000 0.452 138 P HA 0.214 nan 4.420 nan 0.000 0.271 138 P C -2.397 174.882 177.300 -0.034 0.000 1.218 138 P CA -1.556 61.454 63.100 -0.150 0.000 0.780 138 P CB 0.613 32.252 31.700 -0.101 0.000 0.901 139 P HA -0.191 nan 4.420 nan 0.000 0.215 139 P C 1.384 178.702 177.300 0.030 0.000 1.157 139 P CA 1.633 64.733 63.100 -0.001 0.000 0.868 139 P CB -0.340 31.343 31.700 -0.028 0.000 0.788 140 N N -0.693 118.016 118.700 0.015 0.000 2.205 140 N HA -0.244 4.496 4.740 0.000 0.000 0.186 140 N C 1.768 177.327 175.510 0.083 0.000 1.015 140 N CA 1.517 54.591 53.050 0.040 0.000 0.862 140 N CB -1.698 36.807 38.487 0.030 0.000 0.986 140 N HN 0.242 nan 8.380 nan 0.000 0.429 141 Y N 1.866 122.159 120.300 -0.012 0.000 2.352 141 Y HA 0.180 4.731 4.550 0.001 0.000 0.292 141 Y C 1.558 177.469 175.900 0.019 0.000 1.136 141 Y CA 0.369 58.470 58.100 0.002 0.000 1.227 141 Y CB -0.622 37.838 38.460 0.000 0.000 0.991 141 Y HN 0.301 nan 8.280 nan 0.000 0.545 151 E N 0.422 120.651 120.200 0.048 0.000 2.568 151 E HA 0.364 4.714 4.350 0.000 0.000 0.242 151 E C 0.578 177.174 176.600 -0.007 0.000 0.945 151 E CA -0.443 55.970 56.400 0.022 0.000 0.918 151 E CB 0.912 30.644 29.700 0.053 0.000 1.386 151 E HN 0.085 nan 8.360 nan 0.000 0.426 152 I N 0.487 120.988 120.570 -0.116 0.000 2.454 152 I HA -0.208 3.962 4.170 0.000 0.000 0.254 152 I C 0.592 176.608 176.117 -0.168 0.000 1.156 152 I CA 1.763 62.895 61.300 -0.280 0.000 1.433 152 I CB 0.036 37.663 38.000 -0.622 0.000 1.082 152 I HN 0.524 nan 8.210 nan 0.000 0.432 153 Y N 0.472 120.867 120.300 0.158 0.000 2.481 153 Y HA 0.240 4.791 4.550 0.001 0.000 0.247 153 Y C 0.518 176.512 175.900 0.156 0.000 1.151 153 Y CA -0.695 57.519 58.100 0.190 0.000 1.238 153 Y CB 0.006 38.661 38.460 0.324 0.000 1.179 153 Y HN 0.125 nan 8.280 nan 0.000 0.524 154 E N 2.169 122.523 120.200 0.255 0.000 1.814 154 E HA 0.191 4.541 4.350 0.000 0.000 0.264 154 E C -0.440 176.238 176.600 0.129 0.000 1.179 154 E CA 0.015 56.526 56.400 0.185 0.000 0.972 154 E CB -0.094 29.693 29.700 0.145 0.000 1.077 154 E HN 0.117 nan 8.360 nan 0.000 0.417 155 K N 2.640 123.116 120.400 0.127 0.000 2.897 155 K HA 0.046 4.367 4.320 0.000 0.000 0.243 155 K C 0.851 177.496 176.600 0.075 0.000 1.189 155 K CA -0.078 56.263 56.287 0.090 0.000 1.032 155 K CB 1.103 33.657 32.500 0.089 0.000 1.302 155 K HN 0.309 nan 8.250 nan 0.000 0.568 156 V N 0.306 120.257 119.914 0.062 0.000 2.477 156 V HA -0.547 3.573 4.120 0.000 0.000 0.221 156 V C 1.903 178.023 176.094 0.044 0.000 1.048 156 V CA 2.898 65.226 62.300 0.047 0.000 1.076 156 V CB -1.227 30.616 31.823 0.033 0.000 1.004 156 V HN 0.834 nan 8.190 nan 0.000 0.476 157 E N 1.729 121.953 120.200 0.041 0.000 2.095 157 E HA -0.308 4.043 4.350 0.000 0.000 0.212 157 E C 2.265 178.886 176.600 0.036 0.000 1.044 157 E CA 2.683 59.105 56.400 0.036 0.000 0.857 157 E CB -1.293 28.429 29.700 0.038 0.000 0.764 157 E HN 0.985 nan 8.360 nan 0.000 0.462 158 T N -0.679 113.904 114.554 0.049 0.000 2.668 158 T HA -0.192 4.158 4.350 0.000 0.000 0.262 158 T C 2.010 176.715 174.700 0.007 0.000 1.045 158 T CA 1.118 63.238 62.100 0.034 0.000 1.152 158 T CB -0.387 68.530 68.868 0.081 0.000 0.864 158 T HN 0.026 nan 8.240 nan 0.000 0.419 159 Q N 1.701 121.525 119.800 0.040 0.000 2.118 159 Q HA -0.191 4.149 4.340 0.000 0.000 0.211 159 Q C 2.383 178.437 176.000 0.090 0.000 0.998 159 Q CA 1.855 57.694 55.803 0.059 0.000 0.872 159 Q CB -0.468 28.330 28.738 0.101 0.000 0.925 159 Q HN 0.686 nan 8.270 nan 0.000 0.414 160 K N 0.927 121.366 120.400 0.065 0.000 2.032 160 K HA -0.205 4.116 4.320 0.000 0.000 0.218 160 K C 2.033 178.692 176.600 0.098 0.000 1.054 160 K CA 1.595 57.923 56.287 0.069 0.000 0.941 160 K CB -0.354 32.168 32.500 0.036 0.000 0.720 160 K HN 0.279 nan 8.250 nan 0.000 0.449 161 K N 0.661 121.083 120.400 0.036 0.000 2.097 161 K HA -0.084 4.236 4.320 0.000 0.000 0.206 161 K C 2.313 178.892 176.600 -0.035 0.000 1.049 161 K CA 1.291 57.577 56.287 -0.002 0.000 0.933 161 K CB -0.301 32.178 32.500 -0.035 0.000 0.717 161 K HN 0.243 nan 8.250 nan 0.000 0.442 162 I N 0.232 120.756 120.570 -0.078 0.000 2.202 162 I HA -0.267 3.903 4.170 0.000 0.000 0.242 162 I C 2.569 178.690 176.117 0.007 0.000 1.091 162 I CA 1.277 62.455 61.300 -0.203 0.000 1.368 162 I CB -0.615 37.110 38.000 -0.459 0.000 1.058 162 I HN 0.063 nan 8.210 nan 0.000 0.410 163 Y N 2.333 122.676 120.300 0.073 0.000 2.207 163 Y HA -0.257 4.293 4.550 -0.000 0.000 0.287 163 Y C 2.589 178.593 175.900 0.173 0.000 1.156 163 Y CA 1.691 59.933 58.100 0.236 0.000 1.182 163 Y CB -0.026 38.550 38.460 0.194 0.000 0.979 163 Y HN 0.128 nan 8.280 nan 0.000 0.521 164 E N -0.696 119.634 120.200 0.217 0.000 2.107 164 E HA -0.134 4.216 4.350 0.000 0.000 0.191 164 E C 2.229 178.808 176.600 -0.035 0.000 0.982 164 E CA 1.691 58.150 56.400 0.099 0.000 0.809 164 E CB -0.507 29.248 29.700 0.092 0.000 0.756 164 E HN 0.666 nan 8.360 nan 0.000 0.459 165 T N -1.899 112.607 114.554 -0.080 0.000 3.055 165 T HA -0.063 4.287 4.350 0.000 0.000 0.265 165 T C 1.795 176.395 174.700 -0.167 0.000 1.111 165 T CA 0.250 62.251 62.100 -0.165 0.000 1.118 165 T CB -0.339 68.397 68.868 -0.220 0.000 0.909 165 T HN -0.025 nan 8.240 nan 0.000 0.501 166 Y N 2.633 122.844 120.300 -0.147 0.000 2.181 166 Y HA 0.024 4.574 4.550 0.001 0.000 0.288 166 Y C 2.396 178.045 175.900 -0.418 0.000 1.146 166 Y CA 0.844 58.836 58.100 -0.181 0.000 1.164 166 Y CB -0.380 37.985 38.460 -0.159 0.000 0.982 166 Y HN 0.237 nan 8.280 nan 0.000 0.515 167 K N -0.849 119.412 120.400 -0.232 0.000 2.304 167 K HA -0.292 4.029 4.320 0.000 0.000 0.204 167 K C 1.811 178.208 176.600 -0.338 0.000 1.044 167 K CA 1.478 57.589 56.287 -0.294 0.000 0.932 167 K CB -0.500 31.896 32.500 -0.172 0.000 0.735 167 K HN 0.492 nan 8.250 nan 0.000 0.468 168 H N -0.865 117.911 119.070 -0.489 0.000 2.568 168 H HA -0.107 4.449 4.556 0.001 0.000 0.281 168 H C 0.259 175.046 175.328 -0.901 0.000 1.028 168 H CA 0.874 56.535 56.048 -0.646 0.000 1.199 168 H CB 0.233 29.543 29.762 -0.753 0.000 1.352 168 H HN 0.174 nan 8.280 nan 0.000 0.605 169 F N -1.590 117.958 119.950 -0.670 0.000 2.798 169 F HA 0.310 4.837 4.527 0.000 0.000 0.328 169 F C 2.105 176.948 175.800 -1.595 0.000 1.098 169 F CA 0.262 57.580 58.000 -1.136 0.000 1.172 169 F CB -0.116 38.092 39.000 -1.320 0.000 1.072 169 F HN 0.073 nan 8.300 nan 0.000 0.555 170 A N 0.414 122.572 122.820 -1.104 0.000 2.084 170 A HA -0.229 4.092 4.320 0.000 0.000 0.221 170 A C 1.983 179.346 177.584 -0.368 0.000 1.161 170 A CA 2.122 53.694 52.037 -0.775 0.000 0.653 170 A CB -1.214 17.578 19.000 -0.346 0.000 0.802 170 A HN 0.619 nan 8.150 nan 0.000 0.457 171 H N -1.075 117.798 119.070 -0.329 0.000 2.539 171 H HA 0.213 4.769 4.556 0.000 0.000 0.267 171 H C -0.320 174.911 175.328 -0.163 0.000 0.982 171 H CA 0.253 56.184 56.048 -0.194 0.000 1.146 171 H CB -0.114 29.535 29.762 -0.189 0.000 1.382 171 H HN 0.409 nan 8.280 nan 0.000 0.577 172 E N 1.663 121.497 120.200 -0.610 0.000 2.373 172 E HA -0.021 4.329 4.350 0.000 0.000 0.263 172 E C 0.366 176.771 176.600 -0.325 0.000 1.073 172 E CA -0.363 55.725 56.400 -0.520 0.000 0.894 172 E CB 1.126 30.304 29.700 -0.870 0.000 1.008 172 E HN 0.206 nan 8.360 nan 0.000 0.420 173 D N 1.001 121.282 120.400 -0.199 0.000 2.230 173 D HA -0.251 4.389 4.640 0.000 0.000 0.189 173 D C 1.649 177.894 176.300 -0.091 0.000 1.006 173 D CA 2.033 55.998 54.000 -0.059 0.000 0.853 173 D CB -0.359 40.497 40.800 0.094 0.000 0.959 173 D HN 0.615 nan 8.370 nan 0.000 0.449 174 Y N -2.663 117.597 120.300 -0.067 0.000 2.466 174 Y HA 0.193 4.743 4.550 0.001 0.000 0.272 174 Y C 0.486 176.265 175.900 -0.202 0.000 1.169 174 Y CA -0.966 57.033 58.100 -0.169 0.000 1.285 174 Y CB -0.815 37.513 38.460 -0.220 0.000 1.078 174 Y HN -0.003 nan 8.280 nan 0.000 0.523 175 W N 3.479 124.458 121.300 -0.536 0.000 2.388 175 W HA 0.440 5.100 4.660 -0.000 0.000 0.308 175 W C -1.396 174.975 176.519 -0.247 0.000 1.263 175 W CA -0.696 56.394 57.345 -0.425 0.000 1.286 175 W CB 0.489 29.674 29.460 -0.458 0.000 1.294 175 W HN -0.051 nan 8.180 nan 0.000 0.493 176 I N 6.910 127.177 120.570 -0.506 0.000 2.390 176 I HA 0.034 4.204 4.170 0.000 0.000 0.283 176 I C 0.384 176.390 176.117 -0.185 0.000 1.016 176 I CA -0.565 60.584 61.300 -0.252 0.000 1.151 176 I CB 0.974 38.840 38.000 -0.224 0.000 1.293 176 I HN 0.296 nan 8.210 nan 0.000 0.458 177 N N 7.851 126.553 118.700 0.004 0.000 2.420 177 N HA 0.227 4.967 4.740 0.000 0.000 0.262 177 N C -0.838 174.723 175.510 0.086 0.000 1.144 177 N CA -0.049 53.079 53.050 0.129 0.000 0.952 177 N CB 0.882 39.514 38.487 0.241 0.000 1.081 177 N HN 0.393 nan 8.380 nan 0.000 0.480 178 I N 2.336 122.934 120.570 0.048 0.000 2.354 178 I HA 0.098 4.269 4.170 0.000 0.000 0.292 178 I C 0.305 176.422 176.117 -0.000 0.000 0.989 178 I CA -0.864 60.446 61.300 0.016 0.000 1.188 178 I CB 1.287 39.281 38.000 -0.011 0.000 1.342 178 I HN 0.416 nan 8.210 nan 0.000 0.457 179 D N 5.608 126.015 120.400 0.013 0.000 2.382 179 D HA 0.193 4.833 4.640 0.000 0.000 0.259 179 D C 0.674 176.963 176.300 -0.019 0.000 1.224 179 D CA -0.005 53.998 54.000 0.006 0.000 0.894 179 D CB 1.290 42.095 40.800 0.008 0.000 1.127 179 D HN 0.639 nan 8.370 nan 0.000 0.487 180 A N 3.019 125.825 122.820 -0.023 0.000 2.345 180 A HA 0.062 4.382 4.320 0.000 0.000 0.225 180 A C 1.691 179.269 177.584 -0.011 0.000 1.243 180 A CA 0.573 52.603 52.037 -0.013 0.000 0.875 180 A CB -0.347 18.651 19.000 -0.005 0.000 0.929 180 A HN 0.635 nan 8.150 nan 0.000 0.502 181 T N -2.458 112.048 114.554 -0.080 0.000 3.065 181 T HA 0.135 4.486 4.350 0.000 0.000 0.252 181 T C 0.931 175.558 174.700 -0.121 0.000 1.099 181 T CA -0.331 61.651 62.100 -0.198 0.000 1.063 181 T CB -0.214 68.455 68.868 -0.331 0.000 0.948 181 T HN 0.417 nan 8.240 nan 0.000 0.506 182 R N 1.668 122.128 120.500 -0.066 0.000 2.756 182 R HA 0.233 4.573 4.340 0.000 0.000 0.264 182 R C 0.243 176.531 176.300 -0.022 0.000 1.026 182 R CA -0.281 55.794 56.100 -0.042 0.000 1.121 182 R CB 0.382 30.663 30.300 -0.031 0.000 0.999 182 R HN 0.292 nan 8.270 nan 0.000 0.449 183 K N 1.409 121.800 120.400 -0.015 0.000 2.485 183 K HA -0.061 4.259 4.320 0.000 0.000 0.277 183 K C 1.403 178.002 176.600 -0.002 0.000 0.990 183 K CA 0.047 56.332 56.287 -0.003 0.000 0.994 183 K CB 0.404 32.903 32.500 -0.003 0.000 0.906 183 K HN 0.463 nan 8.250 nan 0.000 0.488 184 I N 2.404 122.975 120.570 0.001 0.000 2.087 184 I HA -0.383 3.787 4.170 0.000 0.000 0.240 184 I C 2.053 178.172 176.117 0.005 0.000 1.054 184 I CA 1.520 62.816 61.300 -0.006 0.000 1.311 184 I CB -0.307 37.679 38.000 -0.023 0.000 1.024 184 I HN 0.805 nan 8.210 nan 0.000 0.402 185 E N 0.711 120.912 120.200 0.002 0.000 2.187 185 E HA -0.270 4.080 4.350 0.000 0.000 0.199 185 E C 1.708 178.325 176.600 0.030 0.000 1.004 185 E CA 1.709 58.123 56.400 0.022 0.000 0.813 185 E CB -0.154 29.549 29.700 0.005 0.000 0.736 185 E HN 0.566 nan 8.360 nan 0.000 0.468 186 D N 0.015 120.418 120.400 0.005 0.000 2.123 186 D HA -0.094 4.547 4.640 0.000 0.000 0.200 186 D C 2.148 178.432 176.300 -0.027 0.000 0.976 186 D CA 0.686 54.678 54.000 -0.014 0.000 0.831 186 D CB -0.149 40.640 40.800 -0.018 0.000 0.974 186 D HN 0.249 nan 8.370 nan 0.000 0.469 187 I N 0.749 121.309 120.570 -0.018 0.000 2.179 187 I HA -0.287 3.884 4.170 0.000 0.000 0.242 187 I C 2.529 178.611 176.117 -0.059 0.000 1.088 187 I CA 1.067 62.343 61.300 -0.039 0.000 1.357 187 I CB -0.372 37.615 38.000 -0.022 0.000 1.051 187 I HN 0.011 nan 8.210 nan 0.000 0.409 188 H N 1.883 120.882 119.070 -0.119 0.000 2.251 188 H HA -0.209 4.347 4.556 0.001 0.000 0.294 188 H C 2.120 177.336 175.328 -0.186 0.000 1.078 188 H CA 2.194 58.152 56.048 -0.150 0.000 1.246 188 H CB -0.279 29.410 29.762 -0.122 0.000 1.358 188 H HN 0.197 nan 8.280 nan 0.000 0.488 189 N N 0.564 119.139 118.700 -0.209 0.000 2.091 189 N HA -0.171 4.569 4.740 0.000 0.000 0.193 189 N C 1.583 176.938 175.510 -0.259 0.000 1.021 189 N CA 1.574 54.470 53.050 -0.257 0.000 0.862 189 N CB -0.491 37.926 38.487 -0.117 0.000 1.018 189 N HN 0.513 nan 8.380 nan 0.000 0.429 190 D N 0.702 120.985 120.400 -0.195 0.000 2.117 190 D HA -0.044 4.596 4.640 0.000 0.000 0.197 190 D C 2.182 178.344 176.300 -0.230 0.000 0.987 190 D CA 0.438 54.342 54.000 -0.160 0.000 0.829 190 D CB -0.178 40.553 40.800 -0.115 0.000 0.961 190 D HN 0.283 nan 8.370 nan 0.000 0.460 191 I N 0.271 120.608 120.570 -0.389 0.000 2.142 191 I HA -0.249 3.922 4.170 0.000 0.000 0.240 191 I C 2.460 178.329 176.117 -0.414 0.000 1.078 191 I CA 0.586 61.492 61.300 -0.656 0.000 1.343 191 I CB -0.165 37.383 38.000 -0.754 0.000 1.046 191 I HN -0.122 nan 8.210 nan 0.000 0.405 192 V N 0.754 120.369 119.914 -0.499 0.000 2.231 192 V HA -0.392 3.728 4.120 0.000 0.000 0.250 192 V C 2.446 178.408 176.094 -0.221 0.000 1.058 192 V CA 2.141 64.155 62.300 -0.476 0.000 1.022 192 V CB -0.828 30.533 31.823 -0.769 0.000 0.640 192 V HN 0.365 nan 8.190 nan 0.000 0.445 193 K N -0.353 119.934 120.400 -0.188 0.000 2.049 193 K HA -0.323 3.997 4.320 0.000 0.000 0.219 193 K C 2.254 178.843 176.600 -0.019 0.000 1.056 193 K CA 2.413 58.650 56.287 -0.084 0.000 0.946 193 K CB -0.285 32.172 32.500 -0.072 0.000 0.723 193 K HN 0.444 nan 8.250 nan 0.000 0.453 194 E N 0.261 120.468 120.200 0.012 0.000 2.106 194 E HA -0.109 4.242 4.350 0.000 0.000 0.192 194 E C 1.509 178.192 176.600 0.138 0.000 0.984 194 E CA 0.954 57.417 56.400 0.105 0.000 0.806 194 E CB 0.011 29.861 29.700 0.250 0.000 0.750 194 E HN 0.110 nan 8.360 nan 0.000 0.458 195 V N 0.815 120.834 119.914 0.175 0.000 3.284 195 V HA -0.152 3.968 4.120 0.000 0.000 0.273 195 V C 0.794 176.999 176.094 0.186 0.000 1.178 195 V CA 1.609 64.041 62.300 0.219 0.000 1.177 195 V CB -1.221 30.768 31.823 0.277 0.000 0.793 195 V HN 0.217 nan 8.190 nan 0.000 0.536 201 E N 3.072 123.258 120.200 -0.022 0.000 2.502 201 E HA 0.154 4.504 4.350 0.000 0.000 0.261 201 E C -2.068 174.489 176.600 -0.071 0.000 0.974 201 E CA -0.995 55.384 56.400 -0.035 0.000 0.936 201 E CB 0.188 29.865 29.700 -0.037 0.000 0.926 201 E HN 0.245 nan 8.360 nan 0.000 0.459 202 P HA -0.146 nan 4.420 nan 0.000 0.272 202 P C -0.568 176.658 177.300 -0.123 0.000 1.225 202 P CA 0.734 63.773 63.100 -0.103 0.000 0.800 202 P CB 0.408 32.067 31.700 -0.068 0.000 0.894 203 E N -1.989 118.111 120.200 -0.166 0.000 2.398 203 E HA 0.206 4.556 4.350 0.000 0.000 0.280 203 E C -1.294 175.192 176.600 -0.190 0.000 1.122 203 E CA -0.898 55.408 56.400 -0.157 0.000 0.873 203 E CB 0.463 30.062 29.700 -0.169 0.000 1.294 203 E HN 0.292 nan 8.360 nan 0.000 0.435 204 E N 0.678 120.809 120.200 -0.116 0.000 2.452 204 E HA 0.110 4.460 4.350 0.000 0.000 0.261 204 E C -0.703 175.811 176.600 -0.144 0.000 0.987 204 E CA 0.036 56.396 56.400 -0.066 0.000 0.926 204 E CB 0.344 30.043 29.700 -0.002 0.000 0.934 204 E HN 0.176 nan 8.360 nan 0.000 0.452 205 F N 2.548 122.409 119.950 -0.148 0.000 2.563 205 F HA 0.012 4.540 4.527 0.001 0.000 0.363 205 F C 0.925 176.441 175.800 -0.474 0.000 1.123 205 F CA 0.756 58.564 58.000 -0.320 0.000 1.307 205 F CB 0.415 39.212 39.000 -0.337 0.000 1.115 205 F HN 0.399 nan 8.300 nan 0.000 0.592 206 N N 2.085 120.551 118.700 -0.390 0.000 2.292 206 N HA 0.581 5.321 4.740 0.000 0.000 0.303 206 N C -1.627 173.452 175.510 -0.719 0.000 1.140 206 N CA -0.790 51.993 53.050 -0.446 0.000 0.788 206 N CB 1.638 40.007 38.487 -0.196 0.000 1.361 206 N HN 0.215 nan 8.380 nan 0.000 0.489 207 F N 0.698 120.657 119.950 0.016 0.000 2.546 207 F HA 0.441 4.968 4.527 0.001 0.000 0.320 207 F C 0.164 175.906 175.800 -0.096 0.000 1.076 207 F CA -1.055 56.919 58.000 -0.044 0.000 0.928 207 F CB 1.011 40.001 39.000 -0.018 0.000 1.189 207 F HN 0.048 nan 8.300 nan 0.000 0.465 208 L N 1.792 122.951 121.223 -0.107 0.000 2.499 208 L HA 0.020 4.360 4.340 0.000 0.000 0.273 208 L C -0.953 175.803 176.870 -0.190 0.000 1.195 208 L CA 0.505 55.062 54.840 -0.473 0.000 0.882 208 L CB 0.050 41.271 42.059 -1.397 0.000 1.133 208 L HN 0.635 nan 8.230 nan 0.000 0.483 209 W N 0.000 121.404 121.300 0.174 0.000 2.388 209 W HA 0.000 4.660 4.660 0.000 0.000 0.303 209 W CA 0.000 57.459 57.345 0.190 0.000 1.226 209 W CB 0.000 29.578 29.460 0.196 0.000 1.126 209 W HN 0.000 nan 8.180 nan 0.000 0.535