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 2iy4_1_Q DATA FIRST_RESID 6 DATA SEQUENCE SVDTKEFLNH QVANLNVFTV KIHQIHWYMR GHNFFTLHEK MDDLYSEFGE DATA SEQUENCE QMDEVAERLL AIGGSPFSTL KEFLENASVE EAPYTKPKTM DQLMEDLVGT DATA SEQUENCE LELLRDEYQQ GIELTDKEGD NVTNDMLIAF KASIDKHIWM FKAFLGKAPL DATA SEQUENCE E 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.602 174.600 0.003 0.000 1.055 6 S CA 0.000 58.197 58.200 -0.004 0.000 1.107 6 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 7 V N 0.763 120.680 119.914 0.006 0.000 2.324 7 V HA -0.181 3.939 4.120 -0.000 0.000 0.250 7 V C 2.539 178.648 176.094 0.024 0.000 1.060 7 V CA 2.303 64.610 62.300 0.012 0.000 1.042 7 V CB -0.591 31.239 31.823 0.013 0.000 0.650 7 V HN 0.652 nan 8.190 nan 0.000 0.450 8 D N -0.265 120.151 120.400 0.025 0.000 2.137 8 D HA -0.087 4.553 4.640 -0.000 0.000 0.202 8 D C 2.327 178.672 176.300 0.075 0.000 0.970 8 D CA 1.513 55.539 54.000 0.044 0.000 0.837 8 D CB -0.069 40.746 40.800 0.025 0.000 0.981 8 D HN 0.409 nan 8.370 nan 0.000 0.475 9 T N 0.712 115.292 114.554 0.043 0.000 2.759 9 T HA -0.135 4.215 4.350 -0.000 0.000 0.269 9 T C 1.907 176.672 174.700 0.108 0.000 1.042 9 T CA 1.045 63.181 62.100 0.060 0.000 1.140 9 T CB 0.040 68.911 68.868 0.006 0.000 0.864 9 T HN 0.189 nan 8.240 nan 0.000 0.455 10 K N 0.749 121.183 120.400 0.057 0.000 2.057 10 K HA -0.074 4.246 4.320 -0.000 0.000 0.206 10 K C 2.437 179.051 176.600 0.023 0.000 1.050 10 K CA 1.224 57.526 56.287 0.026 0.000 0.935 10 K CB -0.102 32.395 32.500 -0.005 0.000 0.715 10 K HN 0.447 nan 8.250 nan 0.000 0.439 11 E N 0.029 120.262 120.200 0.055 0.000 2.106 11 E HA -0.165 4.185 4.350 -0.000 0.000 0.192 11 E C 1.763 178.434 176.600 0.118 0.000 0.984 11 E CA 0.844 57.285 56.400 0.068 0.000 0.806 11 E CB -0.107 29.642 29.700 0.081 0.000 0.750 11 E HN 0.212 nan 8.360 nan 0.000 0.458 12 F N 1.129 121.096 119.950 0.028 0.000 2.075 12 F HA -0.234 4.293 4.527 -0.000 0.000 0.297 12 F C 1.927 177.774 175.800 0.079 0.000 1.113 12 F CA 1.012 59.042 58.000 0.051 0.000 1.218 12 F CB -0.133 38.874 39.000 0.011 0.000 0.984 12 F HN -0.028 nan 8.300 nan 0.000 0.472 13 L N 1.104 122.419 121.223 0.153 0.000 2.042 13 L HA -0.270 4.070 4.340 -0.000 0.000 0.210 13 L C 2.182 179.016 176.870 -0.060 0.000 1.076 13 L CA 1.652 56.511 54.840 0.033 0.000 0.749 13 L CB -1.687 40.423 42.059 0.085 0.000 0.893 13 L HN 0.253 nan 8.230 nan 0.000 0.432 14 N N -1.598 117.059 118.700 -0.072 0.000 2.244 14 N HA -0.207 4.533 4.740 -0.000 0.000 0.183 14 N C 1.990 177.546 175.510 0.076 0.000 1.016 14 N CA 0.861 53.820 53.050 -0.152 0.000 0.866 14 N CB -0.157 38.034 38.487 -0.494 0.000 0.980 14 N HN 0.492 nan 8.380 nan 0.000 0.430 15 H N 0.101 119.164 119.070 -0.012 0.000 2.389 15 H HA -0.021 4.535 4.556 -0.000 0.000 0.299 15 H C 1.012 176.302 175.328 -0.064 0.000 1.081 15 H CA 1.141 57.205 56.048 0.027 0.000 1.345 15 H CB 0.548 30.259 29.762 -0.085 0.000 1.393 15 H HN 0.233 nan 8.280 nan 0.000 0.520 16 Q N 0.357 120.045 119.800 -0.187 0.000 2.172 16 Q HA -0.052 4.288 4.340 -0.000 0.000 0.200 16 Q C 2.731 178.674 176.000 -0.096 0.000 0.964 16 Q CA 0.614 56.319 55.803 -0.162 0.000 0.855 16 Q CB -0.451 28.184 28.738 -0.171 0.000 0.918 16 Q HN 0.342 nan 8.270 nan 0.000 0.444 17 V N 1.634 121.515 119.914 -0.054 0.000 2.324 17 V HA -0.296 3.824 4.120 -0.000 0.000 0.250 17 V C 2.398 178.378 176.094 -0.190 0.000 1.060 17 V CA 1.983 64.249 62.300 -0.058 0.000 1.042 17 V CB -1.140 30.719 31.823 0.059 0.000 0.650 17 V HN 0.344 nan 8.190 nan 0.000 0.450 18 A N 0.061 122.874 122.820 -0.013 0.000 1.898 18 A HA -0.220 4.100 4.320 -0.000 0.000 0.216 18 A C 2.086 179.535 177.584 -0.225 0.000 1.181 18 A CA 2.010 54.013 52.037 -0.057 0.000 0.620 18 A CB -0.685 18.393 19.000 0.129 0.000 0.819 18 A HN 0.565 nan 8.150 nan 0.000 0.442 19 N N -0.133 118.421 118.700 -0.242 0.000 2.120 19 N HA -0.104 4.636 4.740 -0.000 0.000 0.188 19 N C 1.427 176.855 175.510 -0.136 0.000 1.024 19 N CA 1.108 54.032 53.050 -0.211 0.000 0.852 19 N CB -0.387 37.972 38.487 -0.212 0.000 1.003 19 N HN 0.277 nan 8.380 nan 0.000 0.424 20 L N 1.397 122.544 121.223 -0.127 0.000 2.156 20 L HA 0.025 4.365 4.340 -0.000 0.000 0.208 20 L C 1.743 178.507 176.870 -0.178 0.000 1.095 20 L CA 1.182 55.980 54.840 -0.070 0.000 0.770 20 L CB -1.129 40.904 42.059 -0.044 0.000 0.914 20 L HN 0.232 nan 8.230 nan 0.000 0.439 21 N N -0.664 117.827 118.700 -0.349 0.000 2.331 21 N HA -0.084 4.656 4.740 -0.000 0.000 0.180 21 N C 1.818 177.200 175.510 -0.213 0.000 1.019 21 N CA 0.941 53.733 53.050 -0.429 0.000 0.881 21 N CB 0.405 38.251 38.487 -1.068 0.000 0.972 21 N HN 0.177 nan 8.380 nan 0.000 0.435 22 V N 0.833 120.659 119.914 -0.146 0.000 2.407 22 V HA -0.142 3.978 4.120 -0.000 0.000 0.245 22 V C 2.006 178.102 176.094 0.004 0.000 1.041 22 V CA 0.975 63.252 62.300 -0.039 0.000 1.040 22 V CB -0.622 31.184 31.823 -0.028 0.000 0.671 22 V HN 0.141 nan 8.190 nan 0.000 0.455 23 F N 1.336 121.156 119.950 -0.217 0.000 2.171 23 F HA -0.148 4.379 4.527 -0.000 0.000 0.300 23 F C 2.469 178.108 175.800 -0.268 0.000 1.090 23 F CA 2.031 59.869 58.000 -0.269 0.000 1.293 23 F CB -0.836 37.947 39.000 -0.362 0.000 1.013 23 F HN 0.093 nan 8.300 nan 0.000 0.486 24 T N -0.288 114.079 114.554 -0.312 0.000 2.746 24 T HA -0.110 4.240 4.350 -0.000 0.000 0.267 24 T C 2.213 176.787 174.700 -0.209 0.000 1.039 24 T CA 1.618 63.466 62.100 -0.421 0.000 1.142 24 T CB -0.421 68.189 68.868 -0.430 0.000 0.866 24 T HN 0.076 nan 8.240 nan 0.000 0.444 25 V N 1.358 121.216 119.914 -0.094 0.000 2.515 25 V HA -0.083 4.037 4.120 -0.000 0.000 0.250 25 V C 2.460 178.510 176.094 -0.073 0.000 1.058 25 V CA 1.558 63.851 62.300 -0.012 0.000 1.064 25 V CB -0.483 31.380 31.823 0.065 0.000 0.675 25 V HN 0.445 nan 8.190 nan 0.000 0.461 26 K N 0.275 120.622 120.400 -0.087 0.000 2.026 26 K HA -0.170 4.150 4.320 -0.000 0.000 0.208 26 K C 2.133 178.620 176.600 -0.189 0.000 1.048 26 K CA 1.799 58.039 56.287 -0.078 0.000 0.929 26 K CB -0.275 32.225 32.500 0.000 0.000 0.713 26 K HN 0.397 nan 8.250 nan 0.000 0.439 27 I N 0.751 121.104 120.570 -0.362 0.000 2.194 27 I HA -0.345 3.825 4.170 -0.000 0.000 0.246 27 I C 2.420 178.319 176.117 -0.364 0.000 1.093 27 I CA 1.339 62.388 61.300 -0.419 0.000 1.355 27 I CB -0.441 37.218 38.000 -0.568 0.000 1.046 27 I HN 0.314 nan 8.210 nan 0.000 0.413 28 H N 0.312 119.057 119.070 -0.541 0.000 2.353 28 H HA -0.207 4.349 4.556 -0.000 0.000 0.300 28 H C 2.150 176.864 175.328 -1.023 0.000 1.090 28 H CA 1.684 57.094 56.048 -1.063 0.000 1.327 28 H CB -0.368 28.561 29.762 -1.389 0.000 1.383 28 H HN 0.443 nan 8.280 nan 0.000 0.508 29 Q N 0.319 119.908 119.800 -0.351 0.000 2.096 29 Q HA -0.131 4.209 4.340 -0.000 0.000 0.204 29 Q C 2.237 178.291 176.000 0.090 0.000 0.982 29 Q CA 1.770 57.594 55.803 0.036 0.000 0.850 29 Q CB -0.110 28.714 28.738 0.144 0.000 0.901 29 Q HN 0.441 nan 8.270 nan 0.000 0.422 30 I N -0.262 120.295 120.570 -0.023 0.000 2.202 30 I HA -0.261 3.909 4.170 -0.000 0.000 0.242 30 I C 2.441 178.558 176.117 0.000 0.000 1.091 30 I CA 1.434 62.737 61.300 0.005 0.000 1.368 30 I CB -0.507 37.459 38.000 -0.057 0.000 1.058 30 I HN 0.373 nan 8.210 nan 0.000 0.410 31 H N 0.369 119.313 119.070 -0.210 0.000 2.357 31 H HA -0.257 4.298 4.556 -0.000 0.000 0.296 31 H C 1.874 177.226 175.328 0.040 0.000 1.108 31 H CA 2.276 58.192 56.048 -0.220 0.000 1.273 31 H CB -0.041 29.459 29.762 -0.438 0.000 1.367 31 H HN 0.306 nan 8.280 nan 0.000 0.498 32 W N -0.781 120.478 121.300 -0.069 0.000 2.481 32 W HA -0.008 4.652 4.660 -0.000 0.000 0.293 32 W C 1.608 177.908 176.519 -0.364 0.000 1.201 32 W CA 0.608 57.797 57.345 -0.261 0.000 1.328 32 W CB -1.048 28.174 29.460 -0.395 0.000 1.112 32 W HN 0.297 nan 8.180 nan 0.000 0.546 33 Y N 0.257 120.561 120.300 0.007 0.000 2.509 33 Y HA 0.094 4.644 4.550 -0.000 0.000 0.270 33 Y C 1.629 177.474 175.900 -0.092 0.000 1.103 33 Y CA -0.040 57.911 58.100 -0.247 0.000 1.278 33 Y CB -0.695 37.183 38.460 -0.970 0.000 1.087 33 Y HN -0.247 nan 8.280 nan 0.000 0.542 34 M N 0.980 120.668 119.600 0.147 0.000 2.245 34 M HA 0.173 4.653 4.480 -0.000 0.000 0.335 34 M C -0.546 175.901 176.300 0.246 0.000 1.155 34 M CA 1.133 56.542 55.300 0.181 0.000 1.055 34 M CB 0.545 33.219 32.600 0.123 0.000 1.670 34 M HN 0.041 nan 8.290 nan 0.000 0.447 35 R N 1.838 122.450 120.500 0.186 0.000 2.808 35 R HA 0.928 5.268 4.340 -0.000 0.000 0.272 35 R C -0.550 175.808 176.300 0.097 0.000 0.995 35 R CA -0.497 55.669 56.100 0.110 0.000 0.917 35 R CB 2.444 32.757 30.300 0.021 0.000 1.217 35 R HN 1.118 nan 8.270 nan 0.000 0.471 36 G N -0.358 108.461 108.800 0.031 0.000 2.347 36 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.477 36 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.477 36 G C -0.291 174.652 174.900 0.073 0.000 1.349 36 G CA -0.823 44.271 45.100 -0.009 0.000 1.000 36 G HN 0.822 nan 8.290 nan 0.000 0.605 37 H N -0.238 118.899 119.070 0.112 0.000 2.518 37 H HA -0.019 4.536 4.556 -0.000 0.000 0.289 37 H C 1.944 177.376 175.328 0.173 0.000 1.051 37 H CA 1.514 57.637 56.048 0.126 0.000 1.280 37 H CB 0.258 30.083 29.762 0.106 0.000 1.380 37 H HN 0.336 nan 8.280 nan 0.000 0.566 38 N N -0.101 118.781 118.700 0.303 0.000 2.279 38 N HA 0.031 4.771 4.740 -0.000 0.000 0.226 38 N C 0.662 176.281 175.510 0.182 0.000 1.126 38 N CA -0.264 52.945 53.050 0.265 0.000 0.846 38 N CB 0.162 38.848 38.487 0.331 0.000 1.050 38 N HN 0.207 nan 8.380 nan 0.000 0.502 39 F N 0.803 120.750 119.950 -0.005 0.000 2.043 39 F HA -0.254 4.273 4.527 -0.000 0.000 0.297 39 F C 1.344 177.064 175.800 -0.134 0.000 1.121 39 F CA 1.747 59.650 58.000 -0.161 0.000 1.199 39 F CB -0.159 38.595 39.000 -0.410 0.000 0.968 39 F HN -0.005 nan 8.300 nan 0.000 0.478 40 F N 0.572 120.650 119.950 0.214 0.000 2.126 40 F HA -0.206 4.321 4.527 -0.000 0.000 0.299 40 F C 2.580 178.380 175.800 0.001 0.000 1.096 40 F CA 1.918 59.978 58.000 0.101 0.000 1.255 40 F CB -1.552 37.553 39.000 0.176 0.000 0.997 40 F HN -0.057 nan 8.300 nan 0.000 0.479 41 T N 0.356 115.017 114.554 0.179 0.000 2.737 41 T HA -0.091 4.259 4.350 -0.000 0.000 0.265 41 T C 2.056 176.751 174.700 -0.008 0.000 1.038 41 T CA 0.919 63.068 62.100 0.082 0.000 1.144 41 T CB -0.306 68.608 68.868 0.077 0.000 0.866 41 T HN 0.001 nan 8.240 nan 0.000 0.434 42 L N 0.429 121.613 121.223 -0.065 0.000 2.179 42 L HA 0.049 4.389 4.340 -0.000 0.000 0.208 42 L C 2.291 179.084 176.870 -0.128 0.000 1.096 42 L CA 1.604 56.377 54.840 -0.111 0.000 0.779 42 L CB -1.388 40.580 42.059 -0.152 0.000 0.922 42 L HN 0.363 nan 8.230 nan 0.000 0.443 43 H N 0.504 119.339 119.070 -0.391 0.000 2.290 43 H HA -0.214 4.342 4.556 -0.000 0.000 0.298 43 H C 2.297 177.581 175.328 -0.073 0.000 1.087 43 H CA 2.370 58.148 56.048 -0.451 0.000 1.291 43 H CB 0.247 29.410 29.762 -0.998 0.000 1.369 43 H HN 0.343 nan 8.280 nan 0.000 0.492 44 E N -0.332 119.853 120.200 -0.024 0.000 2.106 44 E HA -0.184 4.166 4.350 -0.000 0.000 0.192 44 E C 2.054 178.634 176.600 -0.034 0.000 0.984 44 E CA 0.870 57.268 56.400 -0.004 0.000 0.806 44 E CB 0.041 29.777 29.700 0.060 0.000 0.750 44 E HN 0.211 nan 8.360 nan 0.000 0.458 45 K N 0.064 120.448 120.400 -0.027 0.000 2.097 45 K HA -0.114 4.206 4.320 -0.000 0.000 0.206 45 K C 1.961 178.547 176.600 -0.023 0.000 1.049 45 K CA 1.238 57.520 56.287 -0.007 0.000 0.933 45 K CB 0.012 32.519 32.500 0.010 0.000 0.717 45 K HN 0.126 nan 8.250 nan 0.000 0.442 46 M N 0.930 120.488 119.600 -0.070 0.000 2.213 46 M HA -0.136 4.344 4.480 -0.000 0.000 0.263 46 M C 1.248 177.403 176.300 -0.241 0.000 1.062 46 M CA 1.456 56.664 55.300 -0.153 0.000 1.105 46 M CB -0.833 31.685 32.600 -0.137 0.000 1.385 46 M HN 0.126 nan 8.290 nan 0.000 0.417 47 D N 0.882 121.129 120.400 -0.256 0.000 2.117 47 D HA -0.147 4.493 4.640 -0.000 0.000 0.197 47 D C 1.542 177.776 176.300 -0.110 0.000 0.987 47 D CA 1.168 55.014 54.000 -0.257 0.000 0.829 47 D CB -0.154 40.529 40.800 -0.194 0.000 0.961 47 D HN 0.288 nan 8.370 nan 0.000 0.460 48 D N 0.207 120.565 120.400 -0.071 0.000 2.092 48 D HA -0.137 4.503 4.640 -0.000 0.000 0.193 48 D C 2.250 178.518 176.300 -0.052 0.000 0.994 48 D CA 0.483 54.460 54.000 -0.039 0.000 0.828 48 D CB -0.462 40.336 40.800 -0.004 0.000 0.963 48 D HN 0.109 nan 8.370 nan 0.000 0.450 49 L N -0.047 121.143 121.223 -0.055 0.000 2.013 49 L HA -0.208 4.132 4.340 -0.000 0.000 0.212 49 L C 2.346 179.187 176.870 -0.049 0.000 1.073 49 L CA 1.374 56.196 54.840 -0.030 0.000 0.753 49 L CB -0.914 41.080 42.059 -0.108 0.000 0.890 49 L HN 0.120 nan 8.230 nan 0.000 0.432 50 Y N -0.116 120.011 120.300 -0.288 0.000 2.128 50 Y HA -0.329 4.221 4.550 -0.000 0.000 0.284 50 Y C 2.725 178.472 175.900 -0.254 0.000 1.154 50 Y CA 1.980 59.855 58.100 -0.375 0.000 1.149 50 Y CB -0.279 37.846 38.460 -0.560 0.000 0.976 50 Y HN 0.172 nan 8.280 nan 0.000 0.505 51 S N -0.057 115.583 115.700 -0.099 0.000 2.353 51 S HA -0.291 4.179 4.470 -0.000 0.000 0.222 51 S C 1.959 176.431 174.600 -0.214 0.000 1.035 51 S CA 1.625 59.745 58.200 -0.133 0.000 1.025 51 S CB -0.551 62.611 63.200 -0.064 0.000 0.902 51 S HN 0.605 nan 8.310 nan 0.000 0.440 52 E N 0.069 120.129 120.200 -0.234 0.000 2.077 52 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 52 E C 1.608 177.896 176.600 -0.520 0.000 0.989 52 E CA 1.156 57.335 56.400 -0.369 0.000 0.800 52 E CB -0.133 29.304 29.700 -0.438 0.000 0.746 52 E HN 0.578 nan 8.360 nan 0.000 0.452 53 F N -0.282 119.492 119.950 -0.292 0.000 2.416 53 F HA 0.116 4.643 4.527 -0.000 0.000 0.296 53 F C 2.326 177.910 175.800 -0.360 0.000 1.099 53 F CA 0.703 58.519 58.000 -0.308 0.000 1.427 53 F CB -0.295 38.529 39.000 -0.293 0.000 1.079 53 F HN 0.112 nan 8.300 nan 0.000 0.536 54 G N -0.267 108.332 108.800 -0.335 0.000 2.422 54 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.218 54 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.218 54 G C 1.489 176.257 174.900 -0.221 0.000 1.146 54 G CA 1.088 45.980 45.100 -0.348 0.000 0.769 54 G HN 0.291 nan 8.290 nan 0.000 0.547 55 E N 0.778 120.847 120.200 -0.219 0.000 2.046 55 E HA -0.081 4.269 4.350 -0.000 0.000 0.190 55 E C 2.540 179.037 176.600 -0.171 0.000 0.982 55 E CA 1.253 57.556 56.400 -0.162 0.000 0.800 55 E CB -0.483 29.128 29.700 -0.149 0.000 0.756 55 E HN 0.536 nan 8.360 nan 0.000 0.449 56 Q N -0.351 119.251 119.800 -0.329 0.000 2.077 56 Q HA -0.220 4.120 4.340 -0.000 0.000 0.206 56 Q C 2.212 178.104 176.000 -0.179 0.000 0.989 56 Q CA 1.823 57.309 55.803 -0.529 0.000 0.853 56 Q CB -0.341 27.914 28.738 -0.806 0.000 0.907 56 Q HN 0.393 nan 8.270 nan 0.000 0.418 57 M N 0.801 120.324 119.600 -0.129 0.000 2.086 57 M HA -0.211 4.269 4.480 -0.000 0.000 0.261 57 M C 1.397 177.678 176.300 -0.032 0.000 1.067 57 M CA 1.864 57.121 55.300 -0.071 0.000 1.116 57 M CB -0.444 32.082 32.600 -0.124 0.000 1.348 57 M HN 0.102 nan 8.290 nan 0.000 0.407 58 D N 0.014 120.389 120.400 -0.041 0.000 2.117 58 D HA -0.172 4.468 4.640 -0.000 0.000 0.197 58 D C 1.781 178.102 176.300 0.035 0.000 0.987 58 D CA 1.552 55.549 54.000 -0.005 0.000 0.829 58 D CB 0.037 40.828 40.800 -0.014 0.000 0.961 58 D HN 0.504 nan 8.370 nan 0.000 0.460 59 E N -0.508 119.732 120.200 0.067 0.000 2.077 59 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 59 E C 2.295 178.986 176.600 0.150 0.000 0.989 59 E CA 0.822 57.307 56.400 0.143 0.000 0.800 59 E CB 0.068 29.946 29.700 0.297 0.000 0.746 59 E HN 0.170 nan 8.360 nan 0.000 0.452 60 V N 1.432 121.450 119.914 0.173 0.000 2.261 60 V HA -0.285 3.835 4.120 -0.000 0.000 0.246 60 V C 2.368 178.500 176.094 0.063 0.000 1.047 60 V CA 1.917 64.299 62.300 0.137 0.000 1.015 60 V CB -0.750 31.152 31.823 0.133 0.000 0.642 60 V HN 0.326 nan 8.190 nan 0.000 0.446 61 A N -0.560 122.286 122.820 0.044 0.000 1.908 61 A HA -0.271 4.049 4.320 -0.000 0.000 0.218 61 A C 2.160 179.760 177.584 0.026 0.000 1.181 61 A CA 2.082 54.137 52.037 0.030 0.000 0.627 61 A CB -0.480 18.541 19.000 0.036 0.000 0.818 61 A HN 0.653 nan 8.150 nan 0.000 0.445 62 E N -1.307 118.913 120.200 0.033 0.000 2.216 62 E HA -0.141 4.209 4.350 -0.000 0.000 0.192 62 E C 2.244 178.856 176.600 0.020 0.000 0.988 62 E CA 0.783 57.199 56.400 0.026 0.000 0.834 62 E CB -0.059 29.658 29.700 0.029 0.000 0.772 62 E HN 0.449 nan 8.360 nan 0.000 0.479 63 R N 1.322 121.838 120.500 0.026 0.000 2.075 63 R HA -0.127 4.213 4.340 -0.000 0.000 0.232 63 R C 2.150 178.454 176.300 0.006 0.000 1.126 63 R CA 0.896 57.003 56.100 0.013 0.000 0.963 63 R CB -0.739 29.568 30.300 0.011 0.000 0.858 63 R HN 0.166 nan 8.270 nan 0.000 0.435 64 L N -0.064 121.163 121.223 0.008 0.000 2.012 64 L HA -0.116 4.224 4.340 -0.000 0.000 0.210 64 L C 1.758 178.622 176.870 -0.011 0.000 1.073 64 L CA 1.697 56.533 54.840 -0.006 0.000 0.748 64 L CB -0.816 41.231 42.059 -0.020 0.000 0.891 64 L HN 0.229 nan 8.230 nan 0.000 0.431 65 L N 0.073 121.293 121.223 -0.006 0.000 2.012 65 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 65 L C 2.722 179.590 176.870 -0.003 0.000 1.073 65 L CA 2.107 56.944 54.840 -0.004 0.000 0.748 65 L CB -1.902 40.160 42.059 0.004 0.000 0.891 65 L HN 0.430 nan 8.230 nan 0.000 0.431 66 A N -0.253 122.566 122.820 -0.001 0.000 2.019 66 A HA -0.130 4.190 4.320 -0.000 0.000 0.219 66 A C 1.935 179.516 177.584 -0.006 0.000 1.164 66 A CA 1.537 53.572 52.037 -0.003 0.000 0.644 66 A CB -0.761 18.238 19.000 -0.003 0.000 0.805 66 A HN 0.577 nan 8.150 nan 0.000 0.449 67 I N -4.823 115.743 120.570 -0.008 0.000 3.810 67 I HA 0.499 4.669 4.170 -0.000 0.000 0.322 67 I C 1.025 177.136 176.117 -0.009 0.000 1.288 67 I CA 0.521 61.816 61.300 -0.009 0.000 1.143 67 I CB -0.228 37.766 38.000 -0.010 0.000 1.012 67 I HN 0.308 nan 8.210 nan 0.000 0.423 68 G N 0.981 109.775 108.800 -0.009 0.000 2.141 68 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.231 68 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.231 68 G C 0.492 175.383 174.900 -0.015 0.000 0.984 68 G CA -0.231 44.863 45.100 -0.010 0.000 0.660 68 G HN 0.840 nan 8.290 nan 0.000 0.525 69 G N -0.664 108.124 108.800 -0.021 0.000 2.580 69 G HA2 0.561 4.521 3.960 -0.000 0.000 0.278 69 G HA3 0.561 4.521 3.960 -0.000 0.000 0.278 69 G C -0.026 174.849 174.900 -0.042 0.000 1.212 69 G CA 0.473 45.550 45.100 -0.038 0.000 0.939 69 G HN 0.882 nan 8.290 nan 0.000 0.513 70 S N 2.001 117.659 115.700 -0.069 0.000 2.664 70 S HA 0.427 4.897 4.470 -0.000 0.000 0.262 70 S C -2.486 172.041 174.600 -0.121 0.000 1.229 70 S CA -0.654 57.508 58.200 -0.063 0.000 1.151 70 S CB 1.922 65.098 63.200 -0.041 0.000 1.054 70 S HN 0.559 nan 8.310 nan 0.000 0.483 71 P HA 0.250 nan 4.420 nan 0.000 0.271 71 P C -0.463 176.832 177.300 -0.008 0.000 1.216 71 P CA -0.470 62.571 63.100 -0.099 0.000 0.776 71 P CB 0.279 31.985 31.700 0.011 0.000 0.881 72 F N 1.055 121.081 119.950 0.126 0.000 2.629 72 F HA 0.081 4.608 4.527 -0.000 0.000 0.369 72 F C 1.685 177.581 175.800 0.160 0.000 1.125 72 F CA 0.780 58.848 58.000 0.113 0.000 1.330 72 F CB -0.430 38.693 39.000 0.204 0.000 1.071 72 F HN 0.400 nan 8.300 nan 0.000 0.595 73 S N -1.272 114.480 115.700 0.087 0.000 3.029 73 S HA 0.266 4.736 4.470 -0.000 0.000 0.244 73 S C -0.347 174.114 174.600 -0.230 0.000 0.814 73 S CA -0.004 58.214 58.200 0.031 0.000 1.148 73 S CB -0.463 62.794 63.200 0.096 0.000 1.253 73 S HN 0.803 nan 8.310 nan 0.000 0.555 74 T N -1.225 112.923 114.554 -0.677 0.000 2.900 74 T HA 0.688 5.038 4.350 -0.000 0.000 0.303 74 T C 0.640 174.753 174.700 -0.978 0.000 1.142 74 T CA -0.830 60.936 62.100 -0.558 0.000 1.007 74 T CB 1.095 69.790 68.868 -0.290 0.000 1.156 74 T HN -0.062 nan 8.240 nan 0.000 0.490 75 L N 1.313 122.288 121.223 -0.413 0.000 2.042 75 L HA 0.062 4.402 4.340 -0.000 0.000 0.210 75 L C 2.791 179.554 176.870 -0.178 0.000 1.076 75 L CA 1.818 56.571 54.840 -0.145 0.000 0.749 75 L CB -0.687 41.394 42.059 0.035 0.000 0.893 75 L HN 0.874 nan 8.230 nan 0.000 0.432 76 K N 0.003 120.284 120.400 -0.199 0.000 2.009 76 K HA -0.236 4.084 4.320 -0.000 0.000 0.210 76 K C 1.999 178.461 176.600 -0.230 0.000 1.049 76 K CA 1.868 58.059 56.287 -0.160 0.000 0.929 76 K CB -0.114 32.309 32.500 -0.129 0.000 0.714 76 K HN 0.362 nan 8.250 nan 0.000 0.440 77 E N -0.378 119.605 120.200 -0.361 0.000 2.097 77 E HA -0.202 4.148 4.350 -0.000 0.000 0.196 77 E C 1.980 178.309 176.600 -0.451 0.000 1.000 77 E CA 1.569 57.677 56.400 -0.487 0.000 0.804 77 E CB -0.213 29.187 29.700 -0.499 0.000 0.740 77 E HN 0.288 nan 8.360 nan 0.000 0.454 78 F N 0.700 120.532 119.950 -0.198 0.000 2.102 78 F HA -0.145 4.382 4.527 -0.000 0.000 0.298 78 F C 2.237 177.948 175.800 -0.149 0.000 1.105 78 F CA 0.825 58.737 58.000 -0.147 0.000 1.239 78 F CB -0.957 38.013 39.000 -0.051 0.000 0.991 78 F HN -0.006 nan 8.300 nan 0.000 0.474 79 L N -0.266 120.992 121.223 0.058 0.000 2.083 79 L HA -0.211 4.129 4.340 -0.000 0.000 0.209 79 L C 2.338 179.183 176.870 -0.042 0.000 1.083 79 L CA 1.396 56.242 54.840 0.009 0.000 0.752 79 L CB -0.589 41.474 42.059 0.006 0.000 0.899 79 L HN 0.186 nan 8.230 nan 0.000 0.433 80 E N -0.174 119.964 120.200 -0.103 0.000 2.153 80 E HA -0.199 4.151 4.350 -0.000 0.000 0.194 80 E C 1.405 177.941 176.600 -0.106 0.000 0.988 80 E CA 1.356 57.686 56.400 -0.118 0.000 0.811 80 E CB 0.053 29.645 29.700 -0.179 0.000 0.746 80 E HN 0.552 nan 8.360 nan 0.000 0.466 81 N N -0.771 117.843 118.700 -0.142 0.000 2.332 81 N HA 0.137 4.877 4.740 -0.000 0.000 0.190 81 N C -0.327 175.179 175.510 -0.007 0.000 1.117 81 N CA 0.038 53.052 53.050 -0.060 0.000 0.883 81 N CB 0.808 39.179 38.487 -0.192 0.000 1.089 81 N HN -0.025 nan 8.380 nan 0.000 0.480 82 A N 0.416 123.187 122.820 -0.082 0.000 2.407 82 A HA 0.299 4.619 4.320 -0.000 0.000 0.248 82 A C 1.056 178.609 177.584 -0.052 0.000 1.082 82 A CA -0.131 51.795 52.037 -0.185 0.000 0.785 82 A CB 0.264 19.190 19.000 -0.122 0.000 1.020 82 A HN 0.312 nan 8.150 nan 0.000 0.489 83 S N 0.602 116.273 115.700 -0.048 0.000 2.517 83 S HA 0.120 4.590 4.470 -0.000 0.000 0.214 83 S C 0.402 174.995 174.600 -0.011 0.000 0.991 83 S CA 0.127 58.368 58.200 0.068 0.000 0.906 83 S CB -0.347 62.973 63.200 0.199 0.000 0.789 83 S HN 0.450 nan 8.310 nan 0.000 0.513 84 V N 3.600 123.471 119.914 -0.072 0.000 2.585 84 V HA 0.169 4.289 4.120 -0.000 0.000 0.296 84 V C 0.356 176.421 176.094 -0.049 0.000 1.035 84 V CA 0.074 62.320 62.300 -0.089 0.000 1.084 84 V CB 0.547 32.293 31.823 -0.129 0.000 0.953 84 V HN 0.408 nan 8.190 nan 0.000 0.483 85 E N 4.354 124.530 120.200 -0.040 0.000 2.277 85 E HA 0.445 4.794 4.350 -0.000 0.000 0.274 85 E C -0.277 176.319 176.600 -0.007 0.000 1.022 85 E CA -0.388 56.001 56.400 -0.018 0.000 0.853 85 E CB 2.000 31.689 29.700 -0.018 0.000 1.086 85 E HN 0.896 nan 8.360 nan 0.000 0.397 86 E N -0.247 119.957 120.200 0.007 0.000 2.343 86 E HA 0.792 5.142 4.350 -0.000 0.000 0.270 86 E C -1.486 175.127 176.600 0.021 0.000 0.895 86 E CA -1.256 55.158 56.400 0.022 0.000 0.767 86 E CB 1.981 31.703 29.700 0.037 0.000 1.248 86 E HN 0.355 nan 8.360 nan 0.000 0.440 87 A N 2.237 125.075 122.820 0.029 0.000 2.486 87 A HA 0.619 4.939 4.320 -0.000 0.000 0.300 87 A C -2.658 174.947 177.584 0.034 0.000 1.048 87 A CA -1.482 50.565 52.037 0.017 0.000 0.696 87 A CB 1.094 20.089 19.000 -0.008 0.000 1.278 87 A HN 0.599 nan 8.150 nan 0.000 0.405 88 P HA 0.131 nan 4.420 nan 0.000 0.271 88 P C -1.068 176.233 177.300 0.001 0.000 1.218 88 P CA 0.111 63.238 63.100 0.045 0.000 0.780 88 P CB 0.308 32.029 31.700 0.035 0.000 0.901 89 Y N 2.122 122.326 120.300 -0.159 0.000 2.624 89 Y HA 0.086 4.636 4.550 -0.000 0.000 0.354 89 Y C 1.512 177.250 175.900 -0.269 0.000 1.051 89 Y CA 0.789 58.687 58.100 -0.336 0.000 1.377 89 Y CB 0.268 38.206 38.460 -0.869 0.000 1.168 89 Y HN 0.463 nan 8.280 nan 0.000 0.525 90 T N 1.701 116.038 114.554 -0.361 0.000 3.286 90 T HA 0.132 4.482 4.350 -0.000 0.000 0.237 90 T C 0.332 174.860 174.700 -0.286 0.000 0.969 90 T CA -0.339 61.630 62.100 -0.219 0.000 1.298 90 T CB -0.112 68.671 68.868 -0.140 0.000 1.053 90 T HN 0.364 nan 8.240 nan 0.000 0.402 91 K N 3.576 123.761 120.400 -0.357 0.000 2.174 91 K HA 0.409 4.729 4.320 -0.000 0.000 0.275 91 K C -2.878 173.454 176.600 -0.447 0.000 1.015 91 K CA -2.119 53.993 56.287 -0.291 0.000 0.933 91 K CB 0.319 32.705 32.500 -0.191 0.000 1.025 91 K HN 0.158 nan 8.250 nan 0.000 0.463 92 P HA 0.129 nan 4.420 nan 0.000 0.268 92 P C -1.035 176.223 177.300 -0.070 0.000 1.205 92 P CA -0.055 63.008 63.100 -0.061 0.000 0.771 92 P CB 0.482 32.217 31.700 0.059 0.000 0.858 93 K N 0.588 121.030 120.400 0.069 0.000 2.371 93 K HA 0.393 4.713 4.320 -0.000 0.000 0.251 93 K C 0.334 177.013 176.600 0.131 0.000 0.934 93 K CA -0.696 55.633 56.287 0.070 0.000 0.798 93 K CB 1.648 34.191 32.500 0.071 0.000 1.204 93 K HN 0.459 nan 8.250 nan 0.000 0.427 94 T N -0.584 114.024 114.554 0.090 0.000 2.802 94 T HA 0.019 4.368 4.350 -0.000 0.000 0.305 94 T C 1.327 176.107 174.700 0.134 0.000 1.053 94 T CA -0.452 61.707 62.100 0.098 0.000 1.058 94 T CB 0.540 69.451 68.868 0.071 0.000 0.988 94 T HN 0.606 nan 8.240 nan 0.000 0.539 95 M N 0.983 120.676 119.600 0.154 0.000 2.106 95 M HA -0.098 4.382 4.480 -0.000 0.000 0.259 95 M C 1.463 177.915 176.300 0.253 0.000 1.068 95 M CA 1.832 57.255 55.300 0.204 0.000 1.100 95 M CB -1.161 31.598 32.600 0.264 0.000 1.351 95 M HN 0.775 nan 8.290 nan 0.000 0.404 96 D N -0.482 120.061 120.400 0.239 0.000 2.123 96 D HA -0.185 4.455 4.640 -0.000 0.000 0.196 96 D C 2.058 178.454 176.300 0.160 0.000 0.992 96 D CA 1.423 55.560 54.000 0.228 0.000 0.833 96 D CB -0.299 40.573 40.800 0.121 0.000 0.954 96 D HN 0.555 nan 8.370 nan 0.000 0.455 97 Q N -0.258 119.611 119.800 0.114 0.000 2.084 97 Q HA -0.075 4.265 4.340 -0.000 0.000 0.202 97 Q C 2.438 178.487 176.000 0.082 0.000 0.978 97 Q CA 0.684 56.535 55.803 0.081 0.000 0.844 97 Q CB -0.062 28.710 28.738 0.058 0.000 0.898 97 Q HN 0.326 nan 8.270 nan 0.000 0.426 98 L N -0.229 121.057 121.223 0.105 0.000 2.017 98 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 98 L C 2.389 179.281 176.870 0.037 0.000 1.073 98 L CA 0.776 55.667 54.840 0.085 0.000 0.745 98 L CB -0.364 41.758 42.059 0.104 0.000 0.894 98 L HN 0.352 nan 8.230 nan 0.000 0.432 99 M N -0.749 118.893 119.600 0.071 0.000 2.229 99 M HA -0.153 4.327 4.480 -0.000 0.000 0.264 99 M C 2.046 178.376 176.300 0.051 0.000 1.063 99 M CA 1.442 56.771 55.300 0.048 0.000 1.114 99 M CB -0.977 31.745 32.600 0.204 0.000 1.387 99 M HN 0.262 nan 8.290 nan 0.000 0.420 100 E N 0.307 120.556 120.200 0.081 0.000 2.077 100 E HA -0.222 4.128 4.350 -0.000 0.000 0.193 100 E C 1.658 178.262 176.600 0.007 0.000 0.989 100 E CA 1.336 57.768 56.400 0.054 0.000 0.800 100 E CB -0.051 29.684 29.700 0.057 0.000 0.746 100 E HN 0.401 nan 8.360 nan 0.000 0.452 101 D N 0.623 121.023 120.400 0.001 0.000 2.117 101 D HA -0.155 4.485 4.640 -0.000 0.000 0.197 101 D C 1.897 178.165 176.300 -0.053 0.000 0.987 101 D CA 0.614 54.602 54.000 -0.020 0.000 0.829 101 D CB -0.088 40.712 40.800 0.001 0.000 0.961 101 D HN 0.081 nan 8.370 nan 0.000 0.460 102 L N -0.079 121.096 121.223 -0.080 0.000 2.017 102 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 102 L C 2.322 179.083 176.870 -0.181 0.000 1.073 102 L CA 1.156 55.910 54.840 -0.142 0.000 0.745 102 L CB -0.477 41.386 42.059 -0.326 0.000 0.894 102 L HN 0.022 nan 8.230 nan 0.000 0.432 103 V N 0.238 120.067 119.914 -0.142 0.000 2.343 103 V HA -0.215 3.905 4.120 -0.000 0.000 0.247 103 V C 2.714 178.754 176.094 -0.090 0.000 1.051 103 V CA 1.813 64.065 62.300 -0.080 0.000 1.036 103 V CB -1.087 30.752 31.823 0.027 0.000 0.654 103 V HN 0.660 nan 8.190 nan 0.000 0.451 104 G N -0.755 107.996 108.800 -0.080 0.000 2.442 104 G HA2 -0.260 3.699 3.960 -0.000 0.000 0.219 104 G HA3 -0.260 3.699 3.960 -0.000 0.000 0.219 104 G C 1.670 176.473 174.900 -0.161 0.000 1.141 104 G CA 1.652 46.700 45.100 -0.088 0.000 0.763 104 G HN 0.493 nan 8.290 nan 0.000 0.554 105 T N 1.118 115.527 114.554 -0.241 0.000 2.857 105 T HA 0.058 4.408 4.350 -0.000 0.000 0.266 105 T C 2.436 176.766 174.700 -0.616 0.000 1.048 105 T CA 0.584 62.422 62.100 -0.437 0.000 1.139 105 T CB -0.138 68.404 68.868 -0.543 0.000 0.874 105 T HN 0.150 nan 8.240 nan 0.000 0.455 106 L N 0.788 121.692 121.223 -0.531 0.000 2.042 106 L HA -0.137 4.203 4.340 -0.000 0.000 0.210 106 L C 2.722 179.437 176.870 -0.258 0.000 1.076 106 L CA 1.502 56.090 54.840 -0.419 0.000 0.749 106 L CB -0.526 41.422 42.059 -0.184 0.000 0.893 106 L HN 0.326 nan 8.230 nan 0.000 0.432 107 E N 0.006 120.105 120.200 -0.170 0.000 2.077 107 E HA -0.258 4.092 4.350 -0.000 0.000 0.193 107 E C 2.220 178.755 176.600 -0.108 0.000 0.989 107 E CA 1.114 57.458 56.400 -0.093 0.000 0.800 107 E CB -0.172 29.498 29.700 -0.049 0.000 0.746 107 E HN 0.389 nan 8.360 nan 0.000 0.452 108 L N 0.967 122.101 121.223 -0.149 0.000 2.013 108 L HA -0.244 4.096 4.340 -0.000 0.000 0.212 108 L C 2.209 179.002 176.870 -0.129 0.000 1.073 108 L CA 1.398 56.164 54.840 -0.122 0.000 0.753 108 L CB -0.133 41.835 42.059 -0.150 0.000 0.890 108 L HN 0.149 nan 8.230 nan 0.000 0.432 109 L N -0.608 120.453 121.223 -0.271 0.000 2.046 109 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 109 L C 2.860 179.505 176.870 -0.375 0.000 1.077 109 L CA 1.485 56.102 54.840 -0.371 0.000 0.747 109 L CB -0.651 41.036 42.059 -0.620 0.000 0.896 109 L HN 0.346 nan 8.230 nan 0.000 0.432 110 R N 0.429 120.775 120.500 -0.256 0.000 2.094 110 R HA -0.213 4.127 4.340 -0.000 0.000 0.239 110 R C 1.857 178.183 176.300 0.042 0.000 1.137 110 R CA 2.276 58.319 56.100 -0.094 0.000 0.943 110 R CB -0.283 29.999 30.300 -0.031 0.000 0.850 110 R HN 0.337 nan 8.270 nan 0.000 0.433 111 D N 0.295 120.714 120.400 0.032 0.000 2.117 111 D HA -0.143 4.497 4.640 -0.000 0.000 0.197 111 D C 1.827 178.217 176.300 0.149 0.000 0.987 111 D CA 1.305 55.350 54.000 0.075 0.000 0.829 111 D CB -0.176 40.650 40.800 0.044 0.000 0.961 111 D HN 0.479 nan 8.370 nan 0.000 0.460 112 E N -0.357 119.966 120.200 0.206 0.000 2.107 112 E HA -0.147 4.203 4.350 -0.000 0.000 0.191 112 E C 2.001 178.975 176.600 0.623 0.000 0.982 112 E CA 0.492 57.118 56.400 0.376 0.000 0.809 112 E CB -0.107 29.809 29.700 0.361 0.000 0.756 112 E HN 0.330 nan 8.360 nan 0.000 0.459 113 Y N 1.351 121.840 120.300 0.315 0.000 2.224 113 Y HA -0.215 4.335 4.550 -0.000 0.000 0.289 113 Y C 2.570 178.539 175.900 0.115 0.000 1.146 113 Y CA 1.145 59.435 58.100 0.318 0.000 1.182 113 Y CB -0.783 37.835 38.460 0.264 0.000 0.983 113 Y HN 0.060 nan 8.280 nan 0.000 0.524 114 Q N 0.716 120.668 119.800 0.253 0.000 2.077 114 Q HA -0.232 4.108 4.340 -0.000 0.000 0.206 114 Q C 2.027 178.045 176.000 0.029 0.000 0.989 114 Q CA 2.170 58.038 55.803 0.110 0.000 0.853 114 Q CB -0.389 28.405 28.738 0.093 0.000 0.907 114 Q HN 0.571 nan 8.270 nan 0.000 0.418 115 Q N -1.281 118.551 119.800 0.054 0.000 2.124 115 Q HA -0.094 4.246 4.340 -0.000 0.000 0.202 115 Q C 1.968 177.817 176.000 -0.251 0.000 0.977 115 Q CA 1.198 56.987 55.803 -0.024 0.000 0.850 115 Q CB -0.351 28.434 28.738 0.079 0.000 0.901 115 Q HN 0.578 nan 8.270 nan 0.000 0.429 116 G N 0.866 109.357 108.800 -0.514 0.000 2.394 116 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.215 116 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.215 116 G C 1.409 175.950 174.900 -0.598 0.000 1.165 116 G CA 0.397 44.714 45.100 -1.305 0.000 0.784 116 G HN 0.197 nan 8.290 nan 0.000 0.535 117 I N 0.686 121.078 120.570 -0.297 0.000 2.163 117 I HA -0.188 3.982 4.170 -0.000 0.000 0.243 117 I C 2.778 178.807 176.117 -0.148 0.000 1.085 117 I CA 1.447 62.647 61.300 -0.167 0.000 1.347 117 I CB -0.221 37.741 38.000 -0.063 0.000 1.044 117 I HN 0.239 nan 8.210 nan 0.000 0.408 118 E N 0.353 120.475 120.200 -0.130 0.000 2.077 118 E HA -0.253 4.097 4.350 -0.000 0.000 0.193 118 E C 2.103 178.631 176.600 -0.120 0.000 0.989 118 E CA 1.136 57.476 56.400 -0.100 0.000 0.800 118 E CB -0.207 29.451 29.700 -0.070 0.000 0.746 118 E HN 0.304 nan 8.360 nan 0.000 0.452 119 L N 1.225 122.342 121.223 -0.177 0.000 2.017 119 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 119 L C 2.429 179.211 176.870 -0.147 0.000 1.073 119 L CA 2.426 57.166 54.840 -0.167 0.000 0.745 119 L CB -0.883 41.034 42.059 -0.237 0.000 0.894 119 L HN 0.206 nan 8.230 nan 0.000 0.432 120 T N -4.234 110.211 114.554 -0.183 0.000 2.942 120 T HA -0.134 4.216 4.350 -0.000 0.000 0.265 120 T C 1.706 176.347 174.700 -0.098 0.000 1.062 120 T CA 0.912 62.930 62.100 -0.137 0.000 1.139 120 T CB -0.605 68.168 68.868 -0.158 0.000 0.883 120 T HN 0.386 nan 8.240 nan 0.000 0.468 121 D N 1.505 121.847 120.400 -0.096 0.000 2.123 121 D HA -0.085 4.555 4.640 -0.000 0.000 0.196 121 D C 2.182 178.447 176.300 -0.057 0.000 0.992 121 D CA 1.213 55.171 54.000 -0.069 0.000 0.833 121 D CB -0.230 40.532 40.800 -0.064 0.000 0.954 121 D HN 0.389 nan 8.370 nan 0.000 0.455 122 K N -0.236 120.128 120.400 -0.060 0.000 2.097 122 K HA -0.035 4.285 4.320 -0.000 0.000 0.205 122 K C 1.787 178.362 176.600 -0.042 0.000 1.050 122 K CA 1.010 57.269 56.287 -0.047 0.000 0.938 122 K CB 0.093 32.565 32.500 -0.047 0.000 0.718 122 K HN 0.239 nan 8.250 nan 0.000 0.442 123 E N -0.804 119.366 120.200 -0.049 0.000 2.489 123 E HA 0.023 4.373 4.350 -0.000 0.000 0.193 123 E C 0.588 177.165 176.600 -0.037 0.000 1.057 123 E CA 0.373 56.749 56.400 -0.040 0.000 0.866 123 E CB 0.492 30.167 29.700 -0.041 0.000 0.916 123 E HN 0.489 nan 8.360 nan 0.000 0.500 124 G N 2.777 111.552 108.800 -0.041 0.000 2.153 124 G HA2 -0.260 3.699 3.960 -0.000 0.000 0.252 124 G HA3 -0.260 3.699 3.960 -0.000 0.000 0.252 124 G C -0.017 174.859 174.900 -0.040 0.000 0.994 124 G CA 0.376 45.454 45.100 -0.037 0.000 0.698 124 G HN 0.282 nan 8.290 nan 0.000 0.521 125 D N 0.612 120.983 120.400 -0.048 0.000 2.517 125 D HA 0.239 4.879 4.640 -0.000 0.000 0.220 125 D C 1.613 177.877 176.300 -0.060 0.000 1.158 125 D CA -0.482 53.488 54.000 -0.050 0.000 0.992 125 D CB -0.429 40.341 40.800 -0.051 0.000 1.058 125 D HN 0.286 nan 8.370 nan 0.000 0.516 126 N N 1.703 120.372 118.700 -0.052 0.000 2.166 126 N HA -0.122 4.618 4.740 -0.000 0.000 0.186 126 N C 1.777 177.248 175.510 -0.065 0.000 1.019 126 N CA 0.724 53.740 53.050 -0.055 0.000 0.856 126 N CB 0.325 38.785 38.487 -0.044 0.000 0.993 126 N HN 0.257 nan 8.380 nan 0.000 0.426 127 V N 1.512 121.390 119.914 -0.060 0.000 2.261 127 V HA -0.198 3.921 4.120 -0.000 0.000 0.246 127 V C 2.324 178.361 176.094 -0.095 0.000 1.047 127 V CA 1.826 64.085 62.300 -0.068 0.000 1.015 127 V CB -0.966 30.826 31.823 -0.052 0.000 0.642 127 V HN 0.336 nan 8.190 nan 0.000 0.446 128 T N 0.007 114.508 114.554 -0.088 0.000 2.746 128 T HA -0.218 4.132 4.350 -0.000 0.000 0.267 128 T C 1.890 176.506 174.700 -0.141 0.000 1.039 128 T CA 1.620 63.656 62.100 -0.107 0.000 1.142 128 T CB -0.551 68.273 68.868 -0.072 0.000 0.866 128 T HN 0.538 nan 8.240 nan 0.000 0.444 129 N N 1.123 119.750 118.700 -0.122 0.000 2.036 129 N HA -0.223 4.517 4.740 -0.000 0.000 0.199 129 N C 1.372 176.804 175.510 -0.130 0.000 1.036 129 N CA 2.042 55.018 53.050 -0.123 0.000 0.870 129 N CB -0.225 38.205 38.487 -0.095 0.000 1.055 129 N HN 0.222 nan 8.380 nan 0.000 0.436 130 D N 0.527 120.854 120.400 -0.121 0.000 2.178 130 D HA -0.126 4.514 4.640 -0.000 0.000 0.202 130 D C 1.931 178.112 176.300 -0.198 0.000 0.974 130 D CA 0.506 54.432 54.000 -0.123 0.000 0.841 130 D CB -0.261 40.483 40.800 -0.093 0.000 0.953 130 D HN 0.426 nan 8.370 nan 0.000 0.478 131 M N -0.202 119.232 119.600 -0.276 0.000 2.086 131 M HA -0.181 4.299 4.480 -0.000 0.000 0.261 131 M C 1.571 177.389 176.300 -0.802 0.000 1.067 131 M CA 1.096 56.080 55.300 -0.527 0.000 1.116 131 M CB 0.027 32.351 32.600 -0.460 0.000 1.348 131 M HN -0.019 nan 8.290 nan 0.000 0.407 132 L N 0.932 121.871 121.223 -0.473 0.000 2.046 132 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 132 L C 2.233 179.071 176.870 -0.053 0.000 1.077 132 L CA 1.766 56.435 54.840 -0.286 0.000 0.747 132 L CB -1.020 40.926 42.059 -0.188 0.000 0.896 132 L HN 0.383 nan 8.230 nan 0.000 0.432 133 I N -0.984 119.540 120.570 -0.076 0.000 2.179 133 I HA -0.315 3.854 4.170 -0.000 0.000 0.242 133 I C 2.572 178.716 176.117 0.045 0.000 1.088 133 I CA 1.241 62.546 61.300 0.009 0.000 1.357 133 I CB -0.611 37.375 38.000 -0.022 0.000 1.051 133 I HN 0.216 nan 8.210 nan 0.000 0.409 134 A N 1.009 123.809 122.820 -0.033 0.000 1.940 134 A HA -0.212 4.107 4.320 -0.000 0.000 0.219 134 A C 2.100 179.835 177.584 0.251 0.000 1.176 134 A CA 1.664 53.730 52.037 0.048 0.000 0.631 134 A CB -0.824 18.167 19.000 -0.016 0.000 0.814 134 A HN 0.334 nan 8.150 nan 0.000 0.446 135 F N -0.070 119.965 119.950 0.142 0.000 2.146 135 F HA -0.047 4.480 4.527 -0.000 0.000 0.298 135 F C 2.200 178.147 175.800 0.245 0.000 1.096 135 F CA 1.240 59.377 58.000 0.229 0.000 1.275 135 F CB -0.938 38.318 39.000 0.427 0.000 1.008 135 F HN 0.247 nan 8.300 nan 0.000 0.480 136 K N 0.311 120.987 120.400 0.459 0.000 2.097 136 K HA -0.099 4.221 4.320 -0.000 0.000 0.206 136 K C 2.261 178.976 176.600 0.191 0.000 1.049 136 K CA 1.019 57.483 56.287 0.295 0.000 0.933 136 K CB -0.203 32.453 32.500 0.260 0.000 0.717 136 K HN 0.128 nan 8.250 nan 0.000 0.442 137 A N 0.500 123.418 122.820 0.164 0.000 1.873 137 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 137 A C 2.210 179.851 177.584 0.094 0.000 1.193 137 A CA 2.364 54.466 52.037 0.108 0.000 0.629 137 A CB -1.111 17.940 19.000 0.084 0.000 0.826 137 A HN 0.407 nan 8.150 nan 0.000 0.447 138 S N -0.611 115.151 115.700 0.103 0.000 2.348 138 S HA -0.130 4.340 4.470 -0.000 0.000 0.221 138 S C 1.912 176.541 174.600 0.047 0.000 1.033 138 S CA 1.457 59.661 58.200 0.008 0.000 1.010 138 S CB -0.554 62.654 63.200 0.013 0.000 0.891 138 S HN 0.467 nan 8.310 nan 0.000 0.442 139 I N 1.614 122.317 120.570 0.222 0.000 2.151 139 I HA -0.225 3.945 4.170 -0.000 0.000 0.243 139 I C 2.098 178.349 176.117 0.224 0.000 1.080 139 I CA 1.548 63.029 61.300 0.301 0.000 1.339 139 I CB -0.495 37.613 38.000 0.180 0.000 1.039 139 I HN 0.276 nan 8.210 nan 0.000 0.409 140 D N 0.661 121.159 120.400 0.162 0.000 2.144 140 D HA -0.198 4.442 4.640 -0.000 0.000 0.199 140 D C 2.099 178.527 176.300 0.214 0.000 0.984 140 D CA 1.146 55.242 54.000 0.160 0.000 0.834 140 D CB -0.166 40.705 40.800 0.119 0.000 0.955 140 D HN 0.313 nan 8.370 nan 0.000 0.465 141 K N -0.169 120.336 120.400 0.174 0.000 2.062 141 K HA -0.130 4.190 4.320 -0.000 0.000 0.205 141 K C 1.995 178.732 176.600 0.229 0.000 1.051 141 K CA 0.854 57.289 56.287 0.247 0.000 0.941 141 K CB 0.078 32.635 32.500 0.095 0.000 0.719 141 K HN 0.181 nan 8.250 nan 0.000 0.440 142 H N 0.634 119.862 119.070 0.265 0.000 2.387 142 H HA -0.094 4.462 4.556 -0.000 0.000 0.299 142 H C 2.176 177.717 175.328 0.355 0.000 1.090 142 H CA 1.394 57.635 56.048 0.322 0.000 1.332 142 H CB -0.158 29.858 29.762 0.423 0.000 1.386 142 H HN 0.228 nan 8.280 nan 0.000 0.516 143 I N -0.244 120.563 120.570 0.395 0.000 2.202 143 I HA -0.280 3.890 4.170 -0.000 0.000 0.242 143 I C 2.679 178.978 176.117 0.303 0.000 1.091 143 I CA 1.231 62.715 61.300 0.305 0.000 1.368 143 I CB -0.326 37.802 38.000 0.213 0.000 1.058 143 I HN 0.277 nan 8.210 nan 0.000 0.410 144 W N 1.983 123.367 121.300 0.140 0.000 2.317 144 W HA -0.285 4.375 4.660 -0.000 0.000 0.318 144 W C 2.284 178.864 176.519 0.102 0.000 1.227 144 W CA 1.719 59.123 57.345 0.098 0.000 1.269 144 W CB -0.590 28.906 29.460 0.060 0.000 1.155 144 W HN 0.013 nan 8.180 nan 0.000 0.484 145 M N -0.868 118.456 119.600 -0.461 0.000 2.132 145 M HA -0.120 4.360 4.480 -0.000 0.000 0.263 145 M C 2.117 178.189 176.300 -0.381 0.000 1.065 145 M CA 1.685 56.537 55.300 -0.747 0.000 1.122 145 M CB -0.855 31.288 32.600 -0.762 0.000 1.365 145 M HN -0.045 nan 8.290 nan 0.000 0.411 146 F N 0.563 120.488 119.950 -0.043 0.000 2.259 146 F HA -0.086 4.440 4.527 -0.000 0.000 0.298 146 F C 2.430 178.306 175.800 0.126 0.000 1.088 146 F CA 0.999 59.027 58.000 0.047 0.000 1.358 146 F CB -0.381 38.633 39.000 0.024 0.000 1.040 146 F HN -0.044 nan 8.300 nan 0.000 0.505 147 K N 0.333 120.879 120.400 0.242 0.000 2.057 147 K HA -0.103 4.217 4.320 -0.000 0.000 0.207 147 K C 2.329 179.010 176.600 0.136 0.000 1.049 147 K CA 1.249 57.648 56.287 0.187 0.000 0.931 147 K CB -0.873 31.737 32.500 0.183 0.000 0.714 147 K HN 0.250 nan 8.250 nan 0.000 0.440 148 A N 1.008 123.867 122.820 0.065 0.000 1.933 148 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 148 A C 2.058 179.665 177.584 0.038 0.000 1.175 148 A CA 1.304 53.357 52.037 0.027 0.000 0.628 148 A CB -0.734 18.213 19.000 -0.088 0.000 0.814 148 A HN 0.354 nan 8.150 nan 0.000 0.444 149 F N 0.578 120.481 119.950 -0.078 0.000 2.126 149 F HA -0.108 4.418 4.527 -0.000 0.000 0.299 149 F C 1.581 177.395 175.800 0.023 0.000 1.096 149 F CA 1.702 59.678 58.000 -0.040 0.000 1.255 149 F CB -0.194 38.778 39.000 -0.048 0.000 0.997 149 F HN 0.118 nan 8.300 nan 0.000 0.479 150 L N 0.181 121.430 121.223 0.043 0.000 2.610 150 L HA 0.173 4.513 4.340 -0.000 0.000 0.232 150 L C 1.697 178.531 176.870 -0.060 0.000 1.149 150 L CA 0.666 55.485 54.840 -0.036 0.000 0.872 150 L CB -1.039 41.101 42.059 0.136 0.000 0.992 150 L HN 0.494 nan 8.230 nan 0.000 0.447 151 G N 0.269 109.038 108.800 -0.051 0.000 2.136 151 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.242 151 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.242 151 G C 0.176 175.090 174.900 0.023 0.000 0.989 151 G CA -0.039 45.047 45.100 -0.023 0.000 0.682 151 G HN 0.368 nan 8.290 nan 0.000 0.522 152 K N -0.010 120.423 120.400 0.054 0.000 2.267 152 K HA 0.760 5.080 4.320 -0.000 0.000 0.246 152 K C 0.622 177.287 176.600 0.107 0.000 0.954 152 K CA -0.241 56.090 56.287 0.074 0.000 0.824 152 K CB 1.907 34.453 32.500 0.076 0.000 1.167 152 K HN 0.466 nan 8.250 nan 0.000 0.431 153 A N 2.344 125.224 122.820 0.101 0.000 2.425 153 A HA 0.186 4.506 4.320 -0.000 0.000 0.242 153 A C -1.789 175.880 177.584 0.142 0.000 1.077 153 A CA -0.950 51.160 52.037 0.123 0.000 0.781 153 A CB -0.210 18.841 19.000 0.085 0.000 1.020 153 A HN 0.482 nan 8.150 nan 0.000 0.494 154 P HA -0.105 nan 4.420 nan 0.000 0.218 154 P C 0.546 177.925 177.300 0.130 0.000 1.148 154 P CA 1.284 64.500 63.100 0.193 0.000 0.822 154 P CB 0.041 31.867 31.700 0.210 0.000 0.784 155 L N -1.927 119.352 121.223 0.095 0.000 2.959 155 L HA 0.260 4.600 4.340 -0.000 0.000 0.259 155 L C 1.082 177.985 176.870 0.056 0.000 1.185 155 L CA -0.372 54.509 54.840 0.069 0.000 0.998 155 L CB -0.303 41.789 42.059 0.054 0.000 1.337 155 L HN 0.069 nan 8.230 nan 0.000 0.555 156 E N 0.000 120.237 120.200 0.061 0.000 2.725 156 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 156 E CA 0.000 56.429 56.400 0.049 0.000 0.976 156 E CB 0.000 29.728 29.700 0.047 0.000 0.812 156 E HN 0.000 nan 8.360 nan 0.000 0.440