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 1lr5_1_C DATA FIRST_RESID 1 DATA SEQUENCE ScVRDNSLVR DISQMPQSSY GIEGLSHITV AGALNHGMKE VEVWLQTISP DATA SEQUENCE GQRTPIHRHS CEEVFTVLKG KGTLLMGSSS LKYPGQPQEI PFFQNTTFSI DATA SEQUENCE PVNDPHQVWN SDEHEDLQVL VIISRPPAKI FLYDDWSMPH TAAVLKFPFV DATA SEQUENCE WDEDcFEAAK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.644 174.600 0.074 0.000 1.055 1 S CA 0.000 58.234 58.200 0.057 0.000 1.107 1 S CB 0.000 63.228 63.200 0.047 0.000 0.593 2 c N 3.591 122.220 118.600 0.049 0.000 2.239 2 c HA 0.740 5.310 4.570 -0.000 0.000 0.325 2 c C -0.355 173.756 174.090 0.035 0.000 1.231 2 c CA -0.115 56.240 56.329 0.044 0.000 1.652 2 c CB -1.414 41.111 42.510 0.025 0.000 2.284 2 c HN 0.589 nan 8.230 nan 0.000 0.499 3 V N 8.690 128.628 119.914 0.040 0.000 2.288 3 V HA 0.386 4.506 4.120 -0.000 0.000 0.266 3 V C 0.457 176.559 176.094 0.013 0.000 1.048 3 V CA -0.189 62.133 62.300 0.038 0.000 0.842 3 V CB 0.133 31.994 31.823 0.063 0.000 1.064 3 V HN 0.818 nan 8.190 nan 0.000 0.472 4 R N 2.972 123.481 120.500 0.014 0.000 2.410 4 R HA 0.588 4.928 4.340 -0.000 0.000 0.288 4 R C -0.749 175.588 176.300 0.062 0.000 1.051 4 R CA -0.432 55.672 56.100 0.008 0.000 1.021 4 R CB 0.954 31.261 30.300 0.011 0.000 1.032 4 R HN 0.635 nan 8.270 nan 0.000 0.481 5 D N 1.129 121.603 120.400 0.122 0.000 2.548 5 D HA -0.003 4.636 4.640 -0.000 0.000 0.214 5 D C -0.624 175.798 176.300 0.205 0.000 1.345 5 D CA -0.483 53.618 54.000 0.169 0.000 0.945 5 D CB 0.675 41.592 40.800 0.196 0.000 1.499 5 D HN 0.744 nan 8.370 nan 0.000 0.579 6 N N 1.244 120.011 118.700 0.112 0.000 2.276 6 N HA 0.048 4.788 4.740 -0.000 0.000 0.212 6 N C -0.322 175.217 175.510 0.048 0.000 1.127 6 N CA -0.572 52.531 53.050 0.089 0.000 0.834 6 N CB 0.420 38.945 38.487 0.064 0.000 1.014 6 N HN -0.010 nan 8.380 nan 0.000 0.491 7 S N 1.169 116.893 115.700 0.039 0.000 2.558 7 S HA -0.030 4.440 4.470 -0.000 0.000 0.288 7 S C 1.244 175.839 174.600 -0.009 0.000 1.318 7 S CA -0.653 57.554 58.200 0.013 0.000 1.056 7 S CB 1.178 64.385 63.200 0.011 0.000 0.853 7 S HN 0.305 nan 8.310 nan 0.000 0.505 8 L N 5.027 126.244 121.223 -0.010 0.000 1.976 8 L HA 0.050 4.390 4.340 -0.000 0.000 0.209 8 L C 0.477 177.327 176.870 -0.035 0.000 1.071 8 L CA 1.919 56.746 54.840 -0.020 0.000 0.746 8 L CB -0.299 41.752 42.059 -0.014 0.000 0.890 8 L HN 0.506 nan 8.230 nan 0.000 0.432 9 V N 1.747 121.643 119.914 -0.030 0.000 2.370 9 V HA 0.422 4.542 4.120 -0.000 0.000 0.279 9 V C 0.032 176.101 176.094 -0.041 0.000 1.029 9 V CA -0.541 61.737 62.300 -0.037 0.000 0.870 9 V CB 1.174 32.981 31.823 -0.027 0.000 0.984 9 V HN 0.256 nan 8.190 nan 0.000 0.451 10 R N 2.284 122.748 120.500 -0.060 0.000 2.599 10 R HA 0.393 4.733 4.340 -0.000 0.000 0.295 10 R C -1.146 175.125 176.300 -0.049 0.000 0.963 10 R CA -0.875 55.190 56.100 -0.058 0.000 0.883 10 R CB 2.100 32.338 30.300 -0.103 0.000 1.171 10 R HN 0.689 nan 8.270 nan 0.000 0.450 11 D N 3.439 123.822 120.400 -0.029 0.000 2.339 11 D HA 0.088 4.728 4.640 -0.000 0.000 0.241 11 D C 1.119 177.407 176.300 -0.021 0.000 1.183 11 D CA -0.117 53.869 54.000 -0.023 0.000 0.859 11 D CB 0.829 41.621 40.800 -0.012 0.000 1.067 11 D HN 0.505 nan 8.370 nan 0.000 0.484 12 I N 2.427 122.980 120.570 -0.028 0.000 2.335 12 I HA -0.298 3.872 4.170 -0.000 0.000 0.251 12 I C 2.258 178.369 176.117 -0.010 0.000 1.129 12 I CA 1.086 62.371 61.300 -0.024 0.000 1.402 12 I CB -0.171 37.809 38.000 -0.033 0.000 1.069 12 I HN 0.409 nan 8.210 nan 0.000 0.424 13 S N 0.046 115.741 115.700 -0.008 0.000 2.474 13 S HA -0.143 4.327 4.470 -0.000 0.000 0.235 13 S C 1.726 176.329 174.600 0.004 0.000 0.997 13 S CA 0.669 58.868 58.200 -0.002 0.000 0.949 13 S CB -0.115 63.083 63.200 -0.002 0.000 0.766 13 S HN 0.429 nan 8.310 nan 0.000 0.517 14 Q N 0.514 120.318 119.800 0.007 0.000 2.319 14 Q HA 0.381 4.721 4.340 -0.000 0.000 0.202 14 Q C 0.190 176.206 176.000 0.027 0.000 0.896 14 Q CA 0.125 55.937 55.803 0.014 0.000 0.942 14 Q CB -0.054 28.691 28.738 0.012 0.000 1.083 14 Q HN 0.677 nan 8.270 nan 0.000 0.510 15 M N 1.837 121.457 119.600 0.033 0.000 2.250 15 M HA 0.261 4.741 4.480 -0.000 0.000 0.344 15 M C -2.047 174.288 176.300 0.058 0.000 1.150 15 M CA -1.700 53.637 55.300 0.061 0.000 1.147 15 M CB -0.058 32.587 32.600 0.075 0.000 1.498 15 M HN -0.277 nan 8.290 nan 0.000 0.461 16 P HA -0.027 nan 4.420 nan 0.000 0.262 16 P C -1.193 176.147 177.300 0.067 0.000 1.182 16 P CA 0.267 63.406 63.100 0.065 0.000 0.761 16 P CB 0.320 32.078 31.700 0.097 0.000 0.795 17 Q N 2.044 121.859 119.800 0.024 0.000 2.353 17 Q HA 0.631 4.970 4.340 -0.000 0.000 0.268 17 Q C -1.202 174.759 176.000 -0.065 0.000 1.045 17 Q CA -0.586 55.226 55.803 0.015 0.000 0.811 17 Q CB 1.449 30.192 28.738 0.008 0.000 1.305 17 Q HN 0.389 nan 8.270 nan 0.000 0.447 18 S N 0.929 116.552 115.700 -0.127 0.000 2.570 18 S HA 0.286 4.756 4.470 -0.000 0.000 0.270 18 S C 0.205 174.679 174.600 -0.211 0.000 1.149 18 S CA 0.047 58.045 58.200 -0.338 0.000 0.837 18 S CB 1.526 64.193 63.200 -0.888 0.000 1.124 18 S HN 0.778 nan 8.310 nan 0.000 0.465 19 S N 1.826 117.439 115.700 -0.146 0.000 2.461 19 S HA 0.075 4.545 4.470 -0.000 0.000 0.228 19 S C 0.546 175.196 174.600 0.083 0.000 1.005 19 S CA 0.831 59.041 58.200 0.017 0.000 0.942 19 S CB -0.904 62.306 63.200 0.016 0.000 0.776 19 S HN 1.052 nan 8.310 nan 0.000 0.514 20 Y N 1.257 121.571 120.300 0.023 0.000 3.825 20 Y HA -0.211 4.339 4.550 -0.000 0.000 0.221 20 Y C 1.490 177.350 175.900 -0.066 0.000 1.195 20 Y CA 0.624 58.704 58.100 -0.034 0.000 1.699 20 Y CB -1.933 36.487 38.460 -0.066 0.000 1.531 20 Y HN 0.611 nan 8.280 nan 0.000 0.640 21 G N -0.429 108.386 108.800 0.025 0.000 2.184 21 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.264 21 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.264 21 G C 0.175 175.086 174.900 0.017 0.000 0.975 21 G CA 0.126 45.229 45.100 0.005 0.000 0.642 21 G HN 0.521 nan 8.290 nan 0.000 0.536 22 I N 2.285 122.886 120.570 0.052 0.000 2.308 22 I HA 0.182 4.352 4.170 -0.000 0.000 0.293 22 I C 0.265 176.430 176.117 0.080 0.000 1.078 22 I CA -0.813 60.528 61.300 0.068 0.000 1.292 22 I CB 0.665 38.733 38.000 0.113 0.000 1.423 22 I HN 0.030 nan 8.210 nan 0.000 0.493 23 E N 5.830 126.069 120.200 0.064 0.000 2.820 23 E HA -0.070 4.280 4.350 -0.000 0.000 0.251 23 E C 1.250 177.904 176.600 0.091 0.000 0.944 23 E CA 0.883 57.323 56.400 0.067 0.000 0.955 23 E CB 0.115 29.852 29.700 0.062 0.000 0.904 23 E HN 0.967 nan 8.360 nan 0.000 0.513 24 G N 1.949 110.800 108.800 0.085 0.000 2.184 24 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.264 24 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.264 24 G C 0.005 174.978 174.900 0.122 0.000 0.975 24 G CA 0.437 45.596 45.100 0.100 0.000 0.642 24 G HN 0.426 nan 8.290 nan 0.000 0.536 25 L N 1.079 122.382 121.223 0.133 0.000 2.343 25 L HA 0.859 5.199 4.340 -0.000 0.000 0.275 25 L C 0.146 177.102 176.870 0.142 0.000 1.056 25 L CA -0.235 54.706 54.840 0.168 0.000 0.804 25 L CB 2.088 44.276 42.059 0.215 0.000 1.203 25 L HN 0.308 nan 8.230 nan 0.000 0.440 26 S N 3.822 119.611 115.700 0.149 0.000 2.707 26 S HA 0.431 4.901 4.470 -0.000 0.000 0.303 26 S C -1.402 173.292 174.600 0.155 0.000 1.132 26 S CA -0.567 57.704 58.200 0.119 0.000 1.046 26 S CB 0.022 63.266 63.200 0.073 0.000 1.004 26 S HN 0.838 nan 8.310 nan 0.000 0.483 27 H N 5.070 124.184 119.070 0.073 0.000 2.572 27 H HA 0.645 5.201 4.556 -0.000 0.000 0.359 27 H C -1.407 173.956 175.328 0.057 0.000 1.134 27 H CA -0.583 55.491 56.048 0.044 0.000 1.187 27 H CB 1.286 31.105 29.762 0.095 0.000 1.597 27 H HN 0.614 nan 8.280 nan 0.000 0.524 28 I N 3.256 123.513 120.570 -0.522 0.000 2.569 28 I HA 0.063 4.233 4.170 -0.000 0.000 0.290 28 I C -0.124 175.685 176.117 -0.514 0.000 1.088 28 I CA -0.577 60.556 61.300 -0.279 0.000 1.047 28 I CB 2.355 40.290 38.000 -0.108 0.000 1.237 28 I HN 0.503 nan 8.210 nan 0.000 0.421 29 T N 5.422 119.907 114.554 -0.114 0.000 2.723 29 T HA 0.140 4.490 4.350 -0.000 0.000 0.297 29 T C 1.197 176.005 174.700 0.180 0.000 0.925 29 T CA -0.262 61.906 62.100 0.112 0.000 1.030 29 T CB 1.166 70.215 68.868 0.302 0.000 0.905 29 T HN 0.317 nan 8.240 nan 0.000 0.502 30 V N 2.635 122.597 119.914 0.080 0.000 2.323 30 V HA 0.160 4.280 4.120 -0.000 0.000 0.244 30 V C 1.208 177.275 176.094 -0.046 0.000 1.041 30 V CA 1.380 63.681 62.300 0.001 0.000 1.025 30 V CB -0.239 31.549 31.823 -0.057 0.000 0.656 30 V HN 0.966 nan 8.190 nan 0.000 0.451 31 A N -0.883 121.970 122.820 0.055 0.000 2.547 31 A HA 0.725 5.045 4.320 -0.000 0.000 0.279 31 A C -0.229 177.506 177.584 0.251 0.000 1.088 31 A CA 0.255 52.345 52.037 0.088 0.000 0.796 31 A CB 0.962 19.926 19.000 -0.061 0.000 1.308 31 A HN 0.408 nan 8.150 nan 0.000 0.415 32 G N -0.243 108.854 108.800 0.495 0.000 3.015 32 G HA2 0.715 4.675 3.960 -0.000 0.000 0.281 32 G HA3 0.715 4.675 3.960 -0.000 0.000 0.281 32 G C 0.755 175.752 174.900 0.162 0.000 1.386 32 G CA 0.238 45.479 45.100 0.236 0.000 0.959 32 G HN 1.336 nan 8.290 nan 0.000 0.522 33 A N -0.603 122.303 122.820 0.143 0.000 1.821 33 A HA 0.099 4.419 4.320 -0.000 0.000 0.215 33 A C 2.361 180.000 177.584 0.093 0.000 1.214 33 A CA 1.513 53.621 52.037 0.119 0.000 0.608 33 A CB -0.952 18.133 19.000 0.142 0.000 0.862 33 A HN 0.513 nan 8.150 nan 0.000 0.448 34 L N -0.010 121.276 121.223 0.106 0.000 2.131 34 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 34 L C 2.277 179.137 176.870 -0.016 0.000 1.092 34 L CA 1.150 56.031 54.840 0.068 0.000 0.759 34 L CB -0.528 41.596 42.059 0.108 0.000 0.903 34 L HN 0.456 nan 8.230 nan 0.000 0.435 35 N N -0.763 117.860 118.700 -0.128 0.000 2.290 35 N HA -0.073 4.667 4.740 -0.000 0.000 0.179 35 N C 1.088 176.366 175.510 -0.387 0.000 1.016 35 N CA 1.143 53.976 53.050 -0.361 0.000 0.871 35 N CB 0.110 38.126 38.487 -0.786 0.000 0.987 35 N HN 0.541 nan 8.380 nan 0.000 0.431 36 H N -1.842 117.269 119.070 0.068 0.000 3.233 36 H HA 0.325 4.881 4.556 -0.000 0.000 0.263 36 H C 0.916 176.267 175.328 0.038 0.000 1.168 36 H CA 0.329 56.405 56.048 0.046 0.000 1.159 36 H CB 1.112 30.897 29.762 0.038 0.000 1.593 36 H HN 0.193 nan 8.280 nan 0.000 0.580 37 G N 1.098 109.963 108.800 0.110 0.000 2.141 37 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.242 37 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.242 37 G C 0.253 175.199 174.900 0.076 0.000 0.982 37 G CA -0.007 45.141 45.100 0.081 0.000 0.662 37 G HN 0.056 nan 8.290 nan 0.000 0.527 38 M N -0.609 119.045 119.600 0.091 0.000 2.245 38 M HA 0.349 4.829 4.480 -0.000 0.000 0.330 38 M C 1.301 177.630 176.300 0.049 0.000 1.098 38 M CA 0.777 56.113 55.300 0.060 0.000 1.172 38 M CB 0.579 33.211 32.600 0.053 0.000 1.467 38 M HN 0.211 nan 8.290 nan 0.000 0.454 39 K N 0.330 120.748 120.400 0.029 0.000 2.491 39 K HA 0.161 4.481 4.320 -0.000 0.000 0.211 39 K C 0.749 177.356 176.600 0.012 0.000 1.210 39 K CA 0.180 56.484 56.287 0.027 0.000 1.003 39 K CB 1.061 33.575 32.500 0.023 0.000 1.009 39 K HN 0.643 nan 8.250 nan 0.000 0.577 40 E N 0.030 120.227 120.200 -0.005 0.000 2.467 40 E HA 0.058 4.408 4.350 -0.000 0.000 0.213 40 E C -0.181 176.390 176.600 -0.049 0.000 0.823 40 E CA 0.026 56.413 56.400 -0.022 0.000 1.233 40 E CB 1.578 31.265 29.700 -0.022 0.000 1.233 40 E HN 0.020 nan 8.360 nan 0.000 0.585 41 V N -0.499 119.380 119.914 -0.059 0.000 3.007 41 V HA 0.643 4.763 4.120 -0.000 0.000 0.311 41 V C -1.043 174.981 176.094 -0.116 0.000 1.120 41 V CA -0.962 61.274 62.300 -0.108 0.000 0.980 41 V CB 2.277 34.032 31.823 -0.113 0.000 1.033 41 V HN 0.119 nan 8.190 nan 0.000 0.429 42 E N 1.822 121.895 120.200 -0.213 0.000 2.290 42 E HA 0.718 5.068 4.350 -0.000 0.000 0.274 42 E C -2.076 174.249 176.600 -0.459 0.000 0.889 42 E CA -0.693 55.568 56.400 -0.232 0.000 0.760 42 E CB 2.616 32.231 29.700 -0.141 0.000 1.206 42 E HN 0.723 nan 8.360 nan 0.000 0.419 43 V N 4.437 124.154 119.914 -0.329 0.000 2.495 43 V HA 0.500 4.620 4.120 -0.000 0.000 0.298 43 V C -0.747 175.207 176.094 -0.233 0.000 1.031 43 V CA -0.686 61.402 62.300 -0.355 0.000 0.871 43 V CB 1.075 32.782 31.823 -0.193 0.000 0.988 43 V HN 0.604 nan 8.190 nan 0.000 0.432 44 W N 4.376 125.530 121.300 -0.245 0.000 2.689 44 W HA 0.691 5.351 4.660 -0.000 0.000 0.340 44 W C -0.679 175.650 176.519 -0.315 0.000 1.060 44 W CA -1.536 55.595 57.345 -0.356 0.000 1.218 44 W CB 1.792 31.002 29.460 -0.416 0.000 1.410 44 W HN 0.368 nan 8.180 nan 0.000 0.528 45 L N 2.744 123.894 121.223 -0.122 0.000 2.305 45 L HA 0.458 4.797 4.340 -0.000 0.000 0.284 45 L C -0.471 176.337 176.870 -0.102 0.000 1.013 45 L CA -0.187 54.599 54.840 -0.089 0.000 0.819 45 L CB 1.037 43.047 42.059 -0.082 0.000 1.227 45 L HN 0.416 nan 8.230 nan 0.000 0.417 46 Q N 3.066 122.871 119.800 0.008 0.000 2.372 46 Q HA 0.597 4.937 4.340 -0.000 0.000 0.273 46 Q C -1.158 174.908 176.000 0.111 0.000 1.078 46 Q CA -0.791 55.052 55.803 0.067 0.000 0.806 46 Q CB 2.547 31.372 28.738 0.145 0.000 1.332 46 Q HN 0.592 nan 8.270 nan 0.000 0.435 47 T N 2.369 116.992 114.554 0.115 0.000 2.829 47 T HA 0.617 4.967 4.350 -0.000 0.000 0.280 47 T C -0.513 174.278 174.700 0.151 0.000 0.999 47 T CA -0.412 61.762 62.100 0.123 0.000 0.983 47 T CB 0.632 69.553 68.868 0.088 0.000 0.968 47 T HN 0.345 nan 8.240 nan 0.000 0.446 48 I N 2.846 123.518 120.570 0.171 0.000 2.436 48 I HA 0.347 4.517 4.170 -0.000 0.000 0.289 48 I C 0.724 176.935 176.117 0.157 0.000 1.010 48 I CA -0.789 60.624 61.300 0.188 0.000 1.098 48 I CB 1.972 40.119 38.000 0.245 0.000 1.266 48 I HN 0.667 nan 8.210 nan 0.000 0.434 49 S N 6.104 121.888 115.700 0.140 0.000 2.624 49 S HA 0.485 4.955 4.470 -0.000 0.000 0.263 49 S C -2.611 172.066 174.600 0.127 0.000 1.287 49 S CA -1.270 56.998 58.200 0.113 0.000 0.990 49 S CB 0.636 63.892 63.200 0.092 0.000 0.950 49 S HN 0.264 nan 8.310 nan 0.000 0.561 50 P HA 0.247 nan 4.420 nan 0.000 0.264 50 P C 1.076 178.465 177.300 0.148 0.000 1.193 50 P CA 1.388 64.552 63.100 0.107 0.000 0.763 50 P CB 0.147 31.900 31.700 0.088 0.000 0.810 51 G N 1.468 110.386 108.800 0.196 0.000 2.253 51 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.251 51 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.251 51 G C 0.107 175.241 174.900 0.390 0.000 0.998 51 G CA -0.313 44.984 45.100 0.328 0.000 0.621 51 G HN 0.538 nan 8.290 nan 0.000 0.524 52 Q N 0.667 120.649 119.800 0.304 0.000 2.340 52 Q HA 0.631 4.971 4.340 -0.000 0.000 0.249 52 Q C 0.538 176.761 176.000 0.372 0.000 0.957 52 Q CA 0.298 56.269 55.803 0.279 0.000 0.882 52 Q CB 0.839 29.704 28.738 0.212 0.000 1.235 52 Q HN 0.662 nan 8.270 nan 0.000 0.439 53 R N 0.114 120.776 120.500 0.271 0.000 2.628 53 R HA 0.363 4.703 4.340 -0.000 0.000 0.288 53 R C -0.058 176.383 176.300 0.234 0.000 0.980 53 R CA -0.576 55.690 56.100 0.278 0.000 0.891 53 R CB 1.495 31.873 30.300 0.130 0.000 1.188 53 R HN 0.741 nan 8.270 nan 0.000 0.450 54 T N 0.218 114.945 114.554 0.288 0.000 2.795 54 T HA 0.209 4.559 4.350 -0.000 0.000 0.314 54 T C -1.779 173.048 174.700 0.212 0.000 1.069 54 T CA -1.142 61.123 62.100 0.274 0.000 1.071 54 T CB 0.348 69.439 68.868 0.371 0.000 0.988 54 T HN 0.274 nan 8.240 nan 0.000 0.543 55 P HA 0.279 nan 4.420 nan 0.000 0.273 55 P C -0.280 177.118 177.300 0.164 0.000 1.250 55 P CA -0.539 62.640 63.100 0.133 0.000 0.793 55 P CB 0.293 32.069 31.700 0.126 0.000 1.011 56 I N 2.456 123.016 120.570 -0.015 0.000 2.379 56 I HA 0.208 4.378 4.170 -0.000 0.000 0.290 56 I C 1.022 177.151 176.117 0.020 0.000 1.063 56 I CA 0.109 61.254 61.300 -0.257 0.000 1.351 56 I CB -0.185 37.385 38.000 -0.717 0.000 1.410 56 I HN 0.486 nan 8.210 nan 0.000 0.505 57 H N 6.116 125.089 119.070 -0.163 0.000 2.990 57 H HA 0.722 5.278 4.556 -0.000 0.000 0.336 57 H C -1.441 173.862 175.328 -0.043 0.000 1.306 57 H CA -1.315 54.752 56.048 0.030 0.000 1.118 57 H CB 1.515 31.244 29.762 -0.055 0.000 1.856 57 H HN 0.637 nan 8.280 nan 0.000 0.538 58 R N 0.254 120.877 120.500 0.205 0.000 2.888 58 R HA 0.663 5.003 4.340 -0.000 0.000 0.264 58 R C -1.658 174.697 176.300 0.091 0.000 1.045 58 R CA -0.934 55.200 56.100 0.057 0.000 0.962 58 R CB 1.982 32.399 30.300 0.196 0.000 1.210 58 R HN 0.852 nan 8.270 nan 0.000 0.479 59 H N -2.338 116.952 119.070 0.366 0.000 3.085 59 H HA 0.322 4.878 4.556 -0.000 0.000 0.356 59 H C -1.516 173.936 175.328 0.206 0.000 1.178 59 H CA -1.077 55.157 56.048 0.311 0.000 1.214 59 H CB 1.544 31.483 29.762 0.295 0.000 1.881 59 H HN 0.565 nan 8.280 nan 0.000 0.538 60 S N 1.666 117.559 115.700 0.321 0.000 3.729 60 S HA 0.548 5.018 4.470 -0.000 0.000 0.235 60 S C -0.309 174.382 174.600 0.152 0.000 1.367 60 S CA 0.215 58.528 58.200 0.188 0.000 0.907 60 S CB -1.781 61.494 63.200 0.126 0.000 1.471 60 S HN 0.889 nan 8.310 nan 0.000 0.476 61 C N 1.557 120.964 119.300 0.178 0.000 3.231 61 C HA 0.576 5.036 4.460 -0.000 0.000 0.343 61 C C -0.719 174.324 174.990 0.088 0.000 1.349 61 C CA -1.233 57.833 59.018 0.081 0.000 1.209 61 C CB 0.479 28.222 27.740 0.005 0.000 1.475 61 C HN 0.581 nan 8.230 nan 0.000 0.460 62 E N 0.621 120.827 120.200 0.011 0.000 2.349 62 E HA 0.528 4.878 4.350 -0.000 0.000 0.265 62 E C -0.571 175.995 176.600 -0.058 0.000 1.064 62 E CA -0.000 56.399 56.400 -0.002 0.000 0.886 62 E CB 1.129 30.811 29.700 -0.031 0.000 1.036 62 E HN 0.688 nan 8.360 nan 0.000 0.413 63 E N 1.687 121.871 120.200 -0.026 0.000 2.294 63 E HA 0.267 4.616 4.350 -0.000 0.000 0.272 63 E C -1.860 174.688 176.600 -0.087 0.000 0.896 63 E CA -0.424 55.916 56.400 -0.099 0.000 0.802 63 E CB 1.494 31.233 29.700 0.066 0.000 1.267 63 E HN 0.160 nan 8.360 nan 0.000 0.406 64 V N 5.185 124.964 119.914 -0.225 0.000 2.417 64 V HA 0.493 4.613 4.120 -0.000 0.000 0.291 64 V C -0.636 175.223 176.094 -0.391 0.000 1.024 64 V CA -0.510 61.665 62.300 -0.209 0.000 0.861 64 V CB 0.871 32.579 31.823 -0.192 0.000 0.985 64 V HN 0.547 nan 8.190 nan 0.000 0.436 65 F N 2.325 121.943 119.950 -0.553 0.000 2.458 65 F HA 0.691 5.218 4.527 -0.000 0.000 0.330 65 F C 0.591 176.017 175.800 -0.623 0.000 1.082 65 F CA -0.530 57.044 58.000 -0.710 0.000 0.995 65 F CB 2.247 40.407 39.000 -1.399 0.000 1.170 65 F HN 0.500 nan 8.300 nan 0.000 0.478 66 T N -0.327 114.084 114.554 -0.239 0.000 2.881 66 T HA 0.595 4.945 4.350 -0.000 0.000 0.291 66 T C -1.086 173.562 174.700 -0.087 0.000 0.990 66 T CA -0.813 61.186 62.100 -0.167 0.000 0.976 66 T CB 0.766 69.562 68.868 -0.121 0.000 0.970 66 T HN 0.284 nan 8.240 nan 0.000 0.438 67 V N 5.905 125.784 119.914 -0.058 0.000 2.405 67 V HA 0.208 4.328 4.120 -0.000 0.000 0.264 67 V C 1.325 177.452 176.094 0.055 0.000 1.048 67 V CA -0.330 61.992 62.300 0.037 0.000 0.966 67 V CB 0.086 31.977 31.823 0.114 0.000 1.015 67 V HN 0.916 nan 8.190 nan 0.000 0.477 68 L N 3.588 124.848 121.223 0.062 0.000 2.209 68 L HA 0.215 4.555 4.340 -0.000 0.000 0.207 68 L C 0.851 177.767 176.870 0.077 0.000 1.094 68 L CA 1.055 55.927 54.840 0.053 0.000 0.790 68 L CB -0.090 41.991 42.059 0.037 0.000 0.932 68 L HN 0.538 nan 8.230 nan 0.000 0.447 69 K N -0.826 119.635 120.400 0.103 0.000 2.527 69 K HA 0.564 4.883 4.320 -0.000 0.000 0.260 69 K C -0.342 176.345 176.600 0.146 0.000 0.937 69 K CA -0.199 56.154 56.287 0.110 0.000 0.826 69 K CB 2.543 35.094 32.500 0.087 0.000 1.359 69 K HN 0.048 nan 8.250 nan 0.000 0.434 70 G N 1.804 110.692 108.800 0.146 0.000 2.681 70 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.220 70 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.220 70 G C -1.174 173.847 174.900 0.202 0.000 1.353 70 G CA -0.575 44.618 45.100 0.154 0.000 0.872 70 G HN 0.496 nan 8.290 nan 0.000 0.557 71 K N -0.952 119.537 120.400 0.150 0.000 2.495 71 K HA 0.797 5.117 4.320 -0.000 0.000 0.268 71 K C 0.241 176.726 176.600 -0.192 0.000 1.008 71 K CA -0.329 55.995 56.287 0.061 0.000 0.882 71 K CB 2.139 34.631 32.500 -0.013 0.000 1.443 71 K HN 1.737 nan 8.250 nan 0.000 0.447 72 G N -0.318 107.995 108.800 -0.812 0.000 2.427 72 G HA2 0.404 4.364 3.960 -0.000 0.000 0.306 72 G HA3 0.404 4.364 3.960 -0.000 0.000 0.306 72 G C -1.628 172.383 174.900 -1.482 0.000 1.280 72 G CA -0.480 43.947 45.100 -1.123 0.000 0.837 72 G HN 0.349 nan 8.290 nan 0.000 0.482 73 T N 0.514 114.488 114.554 -0.968 0.000 2.881 73 T HA 0.537 4.887 4.350 -0.000 0.000 0.290 73 T C -1.112 173.613 174.700 0.042 0.000 1.000 73 T CA -0.310 61.518 62.100 -0.453 0.000 0.978 73 T CB 1.696 70.412 68.868 -0.253 0.000 0.997 73 T HN 0.730 nan 8.240 nan 0.000 0.443 74 L N 4.664 125.938 121.223 0.086 0.000 2.289 74 L HA 0.636 4.976 4.340 -0.000 0.000 0.285 74 L C -1.271 175.644 176.870 0.077 0.000 1.049 74 L CA -0.446 54.441 54.840 0.079 0.000 0.804 74 L CB 0.436 42.332 42.059 -0.272 0.000 1.195 74 L HN 0.569 nan 8.230 nan 0.000 0.428 75 L N 6.303 127.623 121.223 0.162 0.000 2.305 75 L HA 0.524 4.864 4.340 -0.000 0.000 0.284 75 L C -0.599 176.360 176.870 0.148 0.000 1.013 75 L CA -0.516 54.389 54.840 0.108 0.000 0.819 75 L CB 1.622 43.799 42.059 0.196 0.000 1.227 75 L HN 0.580 nan 8.230 nan 0.000 0.417 76 M N 2.398 121.993 119.600 -0.009 0.000 2.393 76 M HA 0.558 5.038 4.480 -0.000 0.000 0.316 76 M C 0.227 176.511 176.300 -0.026 0.000 1.087 76 M CA -0.321 55.015 55.300 0.060 0.000 0.937 76 M CB 1.860 34.468 32.600 0.014 0.000 1.668 76 M HN 0.629 nan 8.290 nan 0.000 0.438 77 G N 0.658 109.549 108.800 0.151 0.000 3.016 77 G HA2 0.617 4.577 3.960 -0.000 0.000 0.270 77 G HA3 0.617 4.577 3.960 -0.000 0.000 0.270 77 G C -1.164 173.787 174.900 0.086 0.000 1.352 77 G CA -0.433 44.739 45.100 0.120 0.000 1.060 77 G HN 0.616 nan 8.290 nan 0.000 0.538 78 S N -1.580 114.167 115.700 0.078 0.000 2.525 78 S HA 0.452 4.922 4.470 -0.000 0.000 0.290 78 S C 1.107 175.771 174.600 0.107 0.000 1.152 78 S CA 0.197 58.428 58.200 0.052 0.000 1.072 78 S CB 1.468 64.669 63.200 0.001 0.000 1.027 78 S HN 1.051 nan 8.310 nan 0.000 0.500 79 S N 2.331 118.036 115.700 0.008 0.000 2.540 79 S HA 0.082 4.552 4.470 -0.000 0.000 0.218 79 S C 1.483 176.022 174.600 -0.103 0.000 0.977 79 S CA 0.336 58.438 58.200 -0.162 0.000 0.918 79 S CB -0.106 62.982 63.200 -0.187 0.000 0.806 79 S HN 0.768 nan 8.310 nan 0.000 0.496 80 S N 1.809 117.512 115.700 0.006 0.000 2.412 80 S HA 0.264 4.734 4.470 -0.000 0.000 0.223 80 S C 0.884 175.502 174.600 0.030 0.000 1.048 80 S CA -0.315 57.888 58.200 0.005 0.000 0.954 80 S CB -0.806 62.385 63.200 -0.015 0.000 0.840 80 S HN 0.443 nan 8.310 nan 0.000 0.503 81 L N 1.454 122.674 121.223 -0.005 0.000 2.332 81 L HA 0.139 4.479 4.340 -0.000 0.000 0.219 81 L C 1.893 178.742 176.870 -0.034 0.000 1.199 81 L CA -0.137 54.623 54.840 -0.134 0.000 0.830 81 L CB 0.157 41.955 42.059 -0.435 0.000 1.192 81 L HN 0.152 nan 8.230 nan 0.000 0.571 82 K N -0.402 119.913 120.400 -0.141 0.000 2.400 82 K HA 0.093 4.413 4.320 -0.000 0.000 0.194 82 K C -0.608 175.909 176.600 -0.139 0.000 1.033 82 K CA 0.508 56.821 56.287 0.043 0.000 1.021 82 K CB 0.140 32.725 32.500 0.142 0.000 0.808 82 K HN 0.519 nan 8.250 nan 0.000 0.505 83 Y N -3.448 116.653 120.300 -0.331 0.000 2.615 83 Y HA 0.380 4.930 4.550 -0.000 0.000 0.341 83 Y C -2.388 173.348 175.900 -0.273 0.000 1.089 83 Y CA -2.790 55.021 58.100 -0.481 0.000 1.049 83 Y CB 0.731 39.097 38.460 -0.157 0.000 1.296 83 Y HN -0.288 nan 8.280 nan 0.000 0.470 84 P HA 0.018 nan 4.420 nan 0.000 0.216 84 P C 0.500 177.886 177.300 0.143 0.000 1.150 84 P CA 2.453 65.629 63.100 0.127 0.000 0.837 84 P CB -0.055 31.723 31.700 0.131 0.000 0.786 85 G N -1.235 107.740 108.800 0.292 0.000 2.829 85 G HA2 -0.176 3.783 3.960 -0.000 0.000 0.628 85 G HA3 -0.176 3.783 3.960 -0.000 0.000 0.628 85 G C -0.940 174.024 174.900 0.107 0.000 1.412 85 G CA -0.920 44.316 45.100 0.228 0.000 0.864 85 G HN 0.092 nan 8.290 nan 0.000 0.544 86 Q N 0.761 120.561 119.800 0.000 0.000 2.286 86 Q HA 0.221 4.561 4.340 -0.000 0.000 0.290 86 Q C -1.399 174.390 176.000 -0.352 0.000 1.049 86 Q CA -0.152 55.530 55.803 -0.201 0.000 0.923 86 Q CB 0.663 29.327 28.738 -0.122 0.000 1.183 86 Q HN 0.589 nan 8.270 nan 0.000 0.383 87 P HA 0.166 nan 4.420 nan 0.000 0.281 87 P C -1.020 176.048 177.300 -0.386 0.000 1.264 87 P CA -0.548 62.138 63.100 -0.691 0.000 0.824 87 P CB 0.905 31.745 31.700 -1.434 0.000 1.092 88 Q N 0.036 119.685 119.800 -0.252 0.000 2.259 88 Q HA 0.388 4.728 4.340 -0.000 0.000 0.246 88 Q C -0.300 175.621 176.000 -0.132 0.000 0.920 88 Q CA -0.459 55.252 55.803 -0.152 0.000 0.895 88 Q CB 1.105 29.787 28.738 -0.094 0.000 1.220 88 Q HN 0.353 nan 8.270 nan 0.000 0.439 89 E N 2.031 122.181 120.200 -0.083 0.000 2.151 89 E HA 0.436 4.786 4.350 -0.000 0.000 0.275 89 E C -1.032 175.548 176.600 -0.032 0.000 0.936 89 E CA -0.561 55.821 56.400 -0.030 0.000 0.777 89 E CB 1.220 30.934 29.700 0.023 0.000 1.108 89 E HN 0.387 nan 8.360 nan 0.000 0.401 90 I N 4.536 125.083 120.570 -0.038 0.000 2.447 90 I HA 0.251 4.421 4.170 -0.000 0.000 0.287 90 I C -2.377 173.701 176.117 -0.065 0.000 1.023 90 I CA -2.428 58.845 61.300 -0.045 0.000 1.083 90 I CB 1.614 39.580 38.000 -0.056 0.000 1.245 90 I HN 0.271 nan 8.210 nan 0.000 0.434 91 P HA 0.281 nan 4.420 nan 0.000 0.271 91 P C -1.041 176.255 177.300 -0.007 0.000 1.218 91 P CA 0.005 63.034 63.100 -0.117 0.000 0.780 91 P CB 0.417 32.091 31.700 -0.043 0.000 0.901 92 F N 0.816 120.756 119.950 -0.017 0.000 2.629 92 F HA 0.841 5.368 4.527 -0.000 0.000 0.316 92 F C -0.950 174.922 175.800 0.120 0.000 1.081 92 F CA -1.611 56.362 58.000 -0.046 0.000 0.954 92 F CB 1.044 39.965 39.000 -0.130 0.000 1.337 92 F HN 0.341 nan 8.300 nan 0.000 0.474 93 F N -1.579 118.574 119.950 0.338 0.000 2.869 93 F HA 0.514 5.041 4.527 0.000 0.000 0.325 93 F C -0.590 175.346 175.800 0.227 0.000 1.184 93 F CA -1.632 56.489 58.000 0.203 0.000 0.951 93 F CB 0.947 39.995 39.000 0.079 0.000 1.421 93 F HN 0.832 nan 8.300 nan 0.000 0.501 94 Q N 1.377 121.407 119.800 0.382 0.000 2.315 94 Q HA 0.093 4.432 4.340 -0.000 0.000 0.289 94 Q C 0.005 176.098 176.000 0.154 0.000 1.044 94 Q CA 0.758 56.699 55.803 0.230 0.000 0.920 94 Q CB 0.136 28.996 28.738 0.204 0.000 1.214 94 Q HN 0.815 nan 8.270 nan 0.000 0.392 95 N N 1.262 120.004 118.700 0.071 0.000 2.776 95 N HA -0.147 4.593 4.740 -0.000 0.000 0.249 95 N C -1.354 174.121 175.510 -0.058 0.000 1.111 95 N CA 1.339 54.405 53.050 0.027 0.000 0.711 95 N CB -1.217 37.312 38.487 0.069 0.000 1.065 95 N HN 0.803 nan 8.380 nan 0.000 0.556 96 T N -4.364 110.116 114.554 -0.124 0.000 2.949 96 T HA 0.759 5.109 4.350 -0.000 0.000 0.287 96 T C 0.280 174.935 174.700 -0.074 0.000 1.034 96 T CA -0.180 61.815 62.100 -0.175 0.000 1.018 96 T CB 2.748 71.416 68.868 -0.334 0.000 1.135 96 T HN 0.133 nan 8.240 nan 0.000 0.532 97 T N 0.463 114.999 114.554 -0.031 0.000 2.868 97 T HA 0.706 5.056 4.350 -0.000 0.000 0.306 97 T C -2.018 172.719 174.700 0.062 0.000 1.224 97 T CA -0.973 61.073 62.100 -0.091 0.000 1.012 97 T CB 0.952 69.764 68.868 -0.093 0.000 1.221 97 T HN 0.772 nan 8.240 nan 0.000 0.499 98 F N 0.642 120.569 119.950 -0.039 0.000 2.608 98 F HA 0.751 5.278 4.527 -0.000 0.000 0.309 98 F C -0.398 175.430 175.800 0.047 0.000 1.103 98 F CA -1.078 56.906 58.000 -0.027 0.000 0.954 98 F CB 1.504 40.453 39.000 -0.085 0.000 1.267 98 F HN 0.510 nan 8.300 nan 0.000 0.444 99 S N 3.999 119.797 115.700 0.164 0.000 2.478 99 S HA 0.694 5.164 4.470 -0.000 0.000 0.312 99 S C -0.822 173.854 174.600 0.127 0.000 1.094 99 S CA -0.720 57.540 58.200 0.099 0.000 1.081 99 S CB 0.889 64.105 63.200 0.027 0.000 1.007 99 S HN 0.597 nan 8.310 nan 0.000 0.475 100 I N 4.528 125.174 120.570 0.127 0.000 2.337 100 I HA 0.336 4.506 4.170 -0.000 0.000 0.291 100 I C -2.169 173.959 176.117 0.019 0.000 1.046 100 I CA -2.459 58.857 61.300 0.027 0.000 1.324 100 I CB 0.004 37.931 38.000 -0.122 0.000 1.409 100 I HN 0.471 nan 8.210 nan 0.000 0.494 101 P HA -0.012 nan 4.420 nan 0.000 0.264 101 P C -0.086 177.230 177.300 0.026 0.000 1.183 101 P CA -0.198 62.911 63.100 0.014 0.000 0.763 101 P CB 0.383 32.086 31.700 0.006 0.000 0.807 102 V N 4.692 124.631 119.914 0.041 0.000 2.583 102 V HA -0.152 3.968 4.120 -0.000 0.000 0.302 102 V C 1.308 177.431 176.094 0.048 0.000 1.033 102 V CA 1.264 63.605 62.300 0.068 0.000 1.194 102 V CB -1.547 30.304 31.823 0.047 0.000 0.879 102 V HN 0.811 nan 8.190 nan 0.000 0.482 103 N N 1.195 119.941 118.700 0.077 0.000 2.984 103 N HA -0.150 4.590 4.740 -0.000 0.000 0.227 103 N C -0.161 175.352 175.510 0.005 0.000 0.903 103 N CA 0.863 53.931 53.050 0.030 0.000 0.995 103 N CB -0.482 37.991 38.487 -0.024 0.000 1.065 103 N HN 0.768 nan 8.380 nan 0.000 0.585 104 D N 1.537 121.947 120.400 0.017 0.000 2.390 104 D HA 0.154 4.794 4.640 -0.000 0.000 0.249 104 D C -2.161 174.217 176.300 0.130 0.000 1.144 104 D CA -0.999 53.023 54.000 0.036 0.000 0.880 104 D CB 0.616 41.427 40.800 0.019 0.000 1.182 104 D HN 0.126 nan 8.370 nan 0.000 0.451 105 P HA 0.117 nan 4.420 nan 0.000 0.276 105 P C -0.536 176.861 177.300 0.161 0.000 1.230 105 P CA 0.113 63.210 63.100 -0.005 0.000 0.776 105 P CB 0.782 32.308 31.700 -0.289 0.000 0.888 106 H N 0.880 119.855 119.070 -0.158 0.000 2.981 106 H HA 0.540 5.096 4.556 -0.000 0.000 0.327 106 H C -1.837 173.470 175.328 -0.036 0.000 1.342 106 H CA -0.866 55.198 56.048 0.026 0.000 1.123 106 H CB 1.545 31.311 29.762 0.007 0.000 1.851 106 H HN 0.474 nan 8.280 nan 0.000 0.531 107 Q N 1.373 121.311 119.800 0.230 0.000 2.340 107 Q HA 0.557 4.897 4.340 -0.000 0.000 0.276 107 Q C -1.995 174.208 176.000 0.337 0.000 1.048 107 Q CA -0.876 55.062 55.803 0.224 0.000 0.832 107 Q CB 3.187 32.112 28.738 0.312 0.000 1.373 107 Q HN 0.500 nan 8.270 nan 0.000 0.409 108 V N 3.572 123.712 119.914 0.377 0.000 2.459 108 V HA 0.557 4.677 4.120 -0.000 0.000 0.295 108 V C -1.143 175.238 176.094 0.478 0.000 1.029 108 V CA -0.488 62.051 62.300 0.398 0.000 0.874 108 V CB 1.373 33.400 31.823 0.340 0.000 0.985 108 V HN 0.786 nan 8.190 nan 0.000 0.438 109 W N 5.521 126.963 121.300 0.236 0.000 2.739 109 W HA 0.421 5.081 4.660 0.000 0.000 0.331 109 W C -0.289 176.307 176.519 0.128 0.000 1.049 109 W CA -1.693 55.752 57.345 0.166 0.000 1.234 109 W CB 1.294 30.821 29.460 0.111 0.000 1.404 109 W HN 0.655 nan 8.180 nan 0.000 0.477 110 N N 3.693 122.552 118.700 0.265 0.000 2.508 110 N HA 0.056 4.796 4.740 -0.000 0.000 0.253 110 N C 0.753 176.042 175.510 -0.368 0.000 1.145 110 N CA 0.388 53.438 53.050 0.001 0.000 0.973 110 N CB 0.693 39.258 38.487 0.130 0.000 1.305 110 N HN 0.412 nan 8.380 nan 0.000 0.506 111 S N 1.216 116.376 115.700 -0.899 0.000 2.603 111 S HA -0.065 4.405 4.470 -0.000 0.000 0.220 111 S C 0.531 174.848 174.600 -0.472 0.000 0.967 111 S CA -0.235 57.256 58.200 -1.182 0.000 0.920 111 S CB 0.062 62.236 63.200 -1.711 0.000 0.773 111 S HN 0.590 nan 8.310 nan 0.000 0.529 112 D N 1.638 121.877 120.400 -0.268 0.000 2.372 112 D HA 0.075 4.714 4.640 -0.000 0.000 0.243 112 D C 0.419 176.704 176.300 -0.025 0.000 1.121 112 D CA 0.098 54.028 54.000 -0.117 0.000 0.898 112 D CB 0.878 41.649 40.800 -0.048 0.000 1.202 112 D HN 0.293 nan 8.370 nan 0.000 0.428 113 E N 0.675 120.885 120.200 0.016 0.000 2.474 113 E HA -0.088 4.262 4.350 -0.000 0.000 0.194 113 E C 0.996 177.679 176.600 0.138 0.000 1.041 113 E CA 0.144 56.584 56.400 0.067 0.000 0.874 113 E CB 0.484 30.213 29.700 0.048 0.000 0.914 113 E HN 0.483 nan 8.360 nan 0.000 0.498 114 H N 0.760 119.833 119.070 0.005 0.000 2.824 114 H HA 0.113 4.669 4.556 -0.000 0.000 0.238 114 H C 0.035 175.376 175.328 0.022 0.000 0.931 114 H CA 0.225 56.282 56.048 0.015 0.000 1.090 114 H CB 0.828 30.594 29.762 0.008 0.000 1.433 114 H HN 0.082 nan 8.280 nan 0.000 0.437 115 E N 1.874 122.154 120.200 0.134 0.000 2.183 115 E HA 0.237 4.587 4.350 -0.000 0.000 0.271 115 E C -1.007 175.629 176.600 0.060 0.000 0.919 115 E CA -0.942 55.489 56.400 0.051 0.000 0.781 115 E CB 1.765 31.533 29.700 0.113 0.000 1.140 115 E HN -0.014 nan 8.360 nan 0.000 0.402 116 D N 2.010 122.437 120.400 0.045 0.000 2.423 116 D HA 0.101 4.741 4.640 -0.000 0.000 0.238 116 D C -0.611 175.750 176.300 0.101 0.000 1.142 116 D CA -0.047 53.997 54.000 0.072 0.000 0.884 116 D CB 0.840 41.675 40.800 0.059 0.000 1.199 116 D HN 0.348 nan 8.370 nan 0.000 0.438 117 L N 1.811 123.115 121.223 0.134 0.000 2.296 117 L HA 0.315 4.655 4.340 -0.000 0.000 0.286 117 L C -0.716 176.259 176.870 0.175 0.000 1.023 117 L CA -0.281 54.666 54.840 0.179 0.000 0.812 117 L CB 1.400 43.602 42.059 0.238 0.000 1.223 117 L HN 0.275 nan 8.230 nan 0.000 0.421 118 Q N 4.382 124.277 119.800 0.158 0.000 2.330 118 Q HA 0.729 5.069 4.340 -0.000 0.000 0.269 118 Q C -1.570 174.509 176.000 0.132 0.000 1.022 118 Q CA -0.793 55.088 55.803 0.131 0.000 0.796 118 Q CB 2.001 30.791 28.738 0.087 0.000 1.271 118 Q HN 0.703 nan 8.270 nan 0.000 0.450 119 V N 1.201 121.197 119.914 0.137 0.000 3.001 119 V HA 0.703 4.823 4.120 -0.000 0.000 0.314 119 V C -1.329 174.788 176.094 0.039 0.000 1.099 119 V CA -1.157 61.210 62.300 0.111 0.000 0.989 119 V CB 1.824 33.788 31.823 0.235 0.000 1.040 119 V HN 0.732 nan 8.190 nan 0.000 0.434 120 L N 2.841 124.044 121.223 -0.034 0.000 2.307 120 L HA 0.815 5.155 4.340 -0.000 0.000 0.284 120 L C -0.530 176.211 176.870 -0.214 0.000 1.023 120 L CA -0.041 54.739 54.840 -0.099 0.000 0.810 120 L CB 1.604 43.599 42.059 -0.107 0.000 1.231 120 L HN 0.697 nan 8.230 nan 0.000 0.423 121 V N 6.164 125.912 119.914 -0.277 0.000 2.604 121 V HA 0.551 4.671 4.120 -0.000 0.000 0.305 121 V C -0.215 175.529 176.094 -0.583 0.000 1.043 121 V CA -0.538 61.436 62.300 -0.543 0.000 0.888 121 V CB 1.770 33.286 31.823 -0.513 0.000 0.995 121 V HN 0.584 nan 8.190 nan 0.000 0.429 122 I N 5.510 125.726 120.570 -0.590 0.000 2.465 122 I HA 0.630 4.800 4.170 -0.000 0.000 0.291 122 I C -0.505 175.289 176.117 -0.539 0.000 1.014 122 I CA -0.525 60.461 61.300 -0.523 0.000 1.093 122 I CB 1.931 39.728 38.000 -0.338 0.000 1.267 122 I HN 0.644 nan 8.210 nan 0.000 0.431 123 I N 1.904 122.132 120.570 -0.570 0.000 2.785 123 I HA 0.750 4.920 4.170 -0.000 0.000 0.302 123 I C -0.059 175.890 176.117 -0.280 0.000 1.069 123 I CA -0.506 60.524 61.300 -0.450 0.000 1.045 123 I CB 2.245 39.910 38.000 -0.559 0.000 1.236 123 I HN 0.567 nan 8.210 nan 0.000 0.429 124 S N 2.407 117.997 115.700 -0.183 0.000 2.730 124 S HA 0.574 5.044 4.470 -0.000 0.000 0.284 124 S C 0.115 174.669 174.600 -0.076 0.000 1.153 124 S CA -0.826 57.307 58.200 -0.111 0.000 0.995 124 S CB 1.003 64.159 63.200 -0.072 0.000 1.058 124 S HN 0.852 nan 8.310 nan 0.000 0.552 125 R N -0.704 119.772 120.500 -0.040 0.000 3.158 125 R HA -0.113 4.227 4.340 -0.000 0.000 0.244 125 R C -2.447 173.858 176.300 0.008 0.000 0.900 125 R CA 0.425 56.518 56.100 -0.011 0.000 0.618 125 R CB -2.270 28.028 30.300 -0.003 0.000 1.061 125 R HN 0.590 nan 8.270 nan 0.000 0.471 126 P HA 0.257 nan 4.420 nan 0.000 0.276 126 P C -2.208 175.168 177.300 0.127 0.000 1.252 126 P CA -1.416 61.732 63.100 0.079 0.000 0.802 126 P CB 0.561 32.300 31.700 0.064 0.000 1.035 127 P HA 0.176 nan 4.420 nan 0.000 0.276 127 P C -0.453 177.028 177.300 0.301 0.000 1.252 127 P CA -0.375 62.910 63.100 0.309 0.000 0.802 127 P CB 0.273 32.213 31.700 0.401 0.000 1.035 128 A N 2.448 125.497 122.820 0.381 0.000 2.565 128 A HA 0.121 4.441 4.320 -0.000 0.000 0.237 128 A C 0.262 178.004 177.584 0.264 0.000 1.053 128 A CA 0.388 52.613 52.037 0.313 0.000 0.755 128 A CB -0.497 18.794 19.000 0.485 0.000 0.980 128 A HN 0.314 nan 8.150 nan 0.000 0.506 129 K N 3.516 124.000 120.400 0.141 0.000 2.484 129 K HA 0.427 4.746 4.320 -0.000 0.000 0.226 129 K C -0.910 175.746 176.600 0.093 0.000 1.031 129 K CA 0.109 56.411 56.287 0.025 0.000 1.026 129 K CB 0.420 32.842 32.500 -0.130 0.000 1.412 129 K HN 0.605 nan 8.250 nan 0.000 0.492 130 I N 2.381 122.969 120.570 0.030 0.000 2.353 130 I HA 0.328 4.498 4.170 -0.000 0.000 0.293 130 I C -0.161 175.933 176.117 -0.039 0.000 0.992 130 I CA -0.790 60.538 61.300 0.048 0.000 1.268 130 I CB 0.525 38.345 38.000 -0.300 0.000 1.387 130 I HN 0.180 nan 8.210 nan 0.000 0.478 131 F N 6.064 126.054 119.950 0.067 0.000 2.421 131 F HA 0.516 5.043 4.527 -0.000 0.000 0.337 131 F C -0.029 175.770 175.800 -0.002 0.000 1.105 131 F CA -0.520 57.478 58.000 -0.003 0.000 1.049 131 F CB 1.216 40.178 39.000 -0.064 0.000 1.139 131 F HN 0.132 nan 8.300 nan 0.000 0.479 132 L N 3.932 125.216 121.223 0.103 0.000 2.307 132 L HA 0.431 4.771 4.340 -0.000 0.000 0.284 132 L C -1.190 175.656 176.870 -0.040 0.000 1.023 132 L CA -0.949 53.941 54.840 0.084 0.000 0.810 132 L CB 1.262 43.362 42.059 0.069 0.000 1.231 132 L HN 0.504 nan 8.230 nan 0.000 0.423 133 Y N 0.551 120.840 120.300 -0.019 0.000 2.360 133 Y HA 0.145 4.695 4.550 -0.000 0.000 0.337 133 Y C 0.883 176.711 175.900 -0.120 0.000 1.039 133 Y CA -0.940 57.112 58.100 -0.080 0.000 1.109 133 Y CB 1.232 39.586 38.460 -0.178 0.000 1.201 133 Y HN 0.629 nan 8.280 nan 0.000 0.458 134 D N -1.020 119.408 120.400 0.046 0.000 2.249 134 D HA -0.010 4.630 4.640 -0.000 0.000 0.205 134 D C -0.211 176.060 176.300 -0.048 0.000 0.962 134 D CA 1.006 55.001 54.000 -0.008 0.000 0.860 134 D CB 0.012 40.806 40.800 -0.010 0.000 0.955 134 D HN 0.618 nan 8.370 nan 0.000 0.505 135 D N -2.913 117.454 120.400 -0.055 0.000 2.724 135 D HA 0.154 4.793 4.640 -0.000 0.000 0.316 135 D C -0.446 175.756 176.300 -0.163 0.000 1.291 135 D CA -0.978 52.945 54.000 -0.129 0.000 0.875 135 D CB -0.471 40.324 40.800 -0.008 0.000 1.398 135 D HN -0.044 nan 8.370 nan 0.000 0.472 136 W N -0.013 121.290 121.300 0.005 0.000 2.595 136 W HA 0.068 4.728 4.660 -0.000 0.000 0.257 136 W C 2.024 178.570 176.519 0.045 0.000 1.267 136 W CA 1.022 58.359 57.345 -0.014 0.000 1.300 136 W CB -0.054 29.395 29.460 -0.019 0.000 1.120 136 W HN 0.480 nan 8.180 nan 0.000 0.618 137 S N -0.551 115.247 115.700 0.162 0.000 2.575 137 S HA 0.116 4.586 4.470 -0.000 0.000 0.215 137 S C 0.783 175.363 174.600 -0.035 0.000 0.966 137 S CA -0.507 57.688 58.200 -0.008 0.000 0.911 137 S CB -0.465 62.657 63.200 -0.131 0.000 0.780 137 S HN 0.209 nan 8.310 nan 0.000 0.514 138 M N 3.007 122.658 119.600 0.085 0.000 2.217 138 M HA 0.351 4.831 4.480 -0.000 0.000 0.352 138 M C -2.770 173.623 176.300 0.155 0.000 1.376 138 M CA -1.867 53.493 55.300 0.099 0.000 1.107 138 M CB 0.612 33.288 32.600 0.126 0.000 1.723 138 M HN -0.100 nan 8.290 nan 0.000 0.461 139 P HA 0.056 nan 4.420 nan 0.000 0.269 139 P C -0.565 176.774 177.300 0.065 0.000 1.209 139 P CA 0.285 63.420 63.100 0.058 0.000 0.776 139 P CB 0.310 32.039 31.700 0.049 0.000 0.876 140 H N 0.190 119.378 119.070 0.197 0.000 2.387 140 H HA -0.140 4.416 4.556 -0.000 0.000 0.299 140 H C 1.752 177.027 175.328 -0.087 0.000 1.099 140 H CA 2.053 58.159 56.048 0.097 0.000 1.315 140 H CB -0.479 29.335 29.762 0.087 0.000 1.380 140 H HN 0.499 nan 8.280 nan 0.000 0.513 141 T N -2.069 112.530 114.554 0.075 0.000 3.072 141 T HA 0.081 4.431 4.350 -0.000 0.000 0.266 141 T C 1.913 176.604 174.700 -0.015 0.000 1.127 141 T CA 0.658 62.761 62.100 0.004 0.000 1.107 141 T CB 0.009 68.891 68.868 0.025 0.000 0.910 141 T HN 0.394 nan 8.240 nan 0.000 0.513 142 A N 0.869 123.673 122.820 -0.027 0.000 2.220 142 A HA 0.768 5.088 4.320 -0.000 0.000 0.211 142 A C 1.496 179.030 177.584 -0.083 0.000 1.176 142 A CA 0.163 52.178 52.037 -0.036 0.000 0.834 142 A CB -0.513 18.474 19.000 -0.022 0.000 0.868 142 A HN 0.738 nan 8.150 nan 0.000 0.488 143 A N 0.146 122.842 122.820 -0.207 0.000 2.540 143 A HA 0.439 4.759 4.320 -0.000 0.000 0.239 143 A C 0.059 177.663 177.584 0.034 0.000 1.061 143 A CA 0.169 52.015 52.037 -0.320 0.000 0.758 143 A CB -0.039 18.473 19.000 -0.813 0.000 0.991 143 A HN 0.445 nan 8.150 nan 0.000 0.502 144 V N 4.423 124.361 119.914 0.040 0.000 2.364 144 V HA 0.204 4.324 4.120 -0.000 0.000 0.272 144 V C 0.217 176.296 176.094 -0.025 0.000 1.036 144 V CA -0.508 61.823 62.300 0.051 0.000 0.880 144 V CB 0.906 32.721 31.823 -0.014 0.000 0.991 144 V HN 0.813 nan 8.190 nan 0.000 0.460 145 L N 5.722 126.816 121.223 -0.214 0.000 2.455 145 L HA 0.362 4.702 4.340 -0.000 0.000 0.272 145 L C 0.195 176.899 176.870 -0.276 0.000 1.174 145 L CA 0.452 54.905 54.840 -0.646 0.000 0.869 145 L CB 0.391 41.970 42.059 -0.800 0.000 1.130 145 L HN 0.594 nan 8.230 nan 0.000 0.474 146 K N 5.731 126.014 120.400 -0.194 0.000 2.679 146 K HA 0.332 4.652 4.320 -0.000 0.000 0.188 146 K C -1.912 174.671 176.600 -0.028 0.000 1.055 146 K CA -0.303 55.935 56.287 -0.080 0.000 1.006 146 K CB -0.229 32.278 32.500 0.011 0.000 1.317 146 K HN 0.444 nan 8.250 nan 0.000 0.584 147 F N 4.457 124.243 119.950 -0.274 0.000 2.518 147 F HA 0.613 5.140 4.527 -0.000 0.000 0.323 147 F C -2.207 173.298 175.800 -0.492 0.000 1.129 147 F CA -2.177 55.618 58.000 -0.341 0.000 0.920 147 F CB 1.277 40.086 39.000 -0.319 0.000 1.160 147 F HN 0.304 nan 8.300 nan 0.000 0.440 148 P HA 0.131 nan 4.420 nan 0.000 0.272 148 P C -0.606 176.303 177.300 -0.652 0.000 1.223 148 P CA 0.001 62.271 63.100 -1.383 0.000 0.784 148 P CB 0.819 31.837 31.700 -1.137 0.000 0.923 149 F N 0.992 120.532 119.950 -0.684 0.000 2.390 149 F HA 0.004 4.531 4.527 -0.000 0.000 0.307 149 F C 2.140 177.389 175.800 -0.919 0.000 1.227 149 F CA -0.406 57.113 58.000 -0.801 0.000 1.179 149 F CB 0.873 39.264 39.000 -1.016 0.000 1.280 149 F HN 0.194 nan 8.300 nan 0.000 0.548 150 V N 0.461 119.463 119.914 -1.520 0.000 2.324 150 V HA -0.301 3.819 4.120 -0.000 0.000 0.250 150 V C 1.486 176.979 176.094 -1.001 0.000 1.060 150 V CA 2.030 63.709 62.300 -1.037 0.000 1.042 150 V CB -1.614 29.699 31.823 -0.850 0.000 0.650 150 V HN 0.955 nan 8.190 nan 0.000 0.450 151 W N 0.621 121.293 121.300 -1.047 0.000 3.077 151 W HA 0.337 4.997 4.660 -0.000 0.000 0.245 151 W C 1.189 177.386 176.519 -0.536 0.000 1.316 151 W CA 0.298 56.894 57.345 -1.249 0.000 1.537 151 W CB -0.850 27.815 29.460 -1.324 0.000 1.131 151 W HN 0.212 nan 8.180 nan 0.000 0.695 152 D N 0.259 120.466 120.400 -0.323 0.000 2.469 152 D HA -0.040 4.600 4.640 -0.000 0.000 0.213 152 D C 1.565 177.768 176.300 -0.162 0.000 1.135 152 D CA 0.190 54.115 54.000 -0.124 0.000 0.834 152 D CB 0.075 40.814 40.800 -0.102 0.000 1.009 152 D HN 0.300 nan 8.370 nan 0.000 0.507 153 E N 0.987 121.034 120.200 -0.254 0.000 2.049 153 E HA -0.193 4.157 4.350 -0.000 0.000 0.198 153 E C 1.047 177.626 176.600 -0.035 0.000 1.007 153 E CA 1.183 57.478 56.400 -0.175 0.000 0.809 153 E CB 0.204 29.781 29.700 -0.205 0.000 0.749 153 E HN 0.176 nan 8.360 nan 0.000 0.450 154 D N -0.103 120.287 120.400 -0.017 0.000 2.097 154 D HA -0.126 4.514 4.640 -0.000 0.000 0.195 154 D C 2.046 178.362 176.300 0.027 0.000 0.989 154 D CA 0.880 54.891 54.000 0.018 0.000 0.827 154 D CB -0.515 40.312 40.800 0.044 0.000 0.966 154 D HN 0.229 nan 8.370 nan 0.000 0.456 155 c N 0.221 118.843 118.600 0.037 0.000 2.457 155 c HA -0.048 4.522 4.570 -0.000 0.000 0.278 155 c C 2.471 176.592 174.090 0.053 0.000 1.309 155 c CA -0.323 56.028 56.329 0.037 0.000 1.735 155 c CB -1.169 41.366 42.510 0.041 0.000 1.992 155 c HN 0.249 nan 8.230 nan 0.000 0.493 156 F N 2.230 122.126 119.950 -0.091 0.000 2.102 156 F HA -0.135 4.392 4.527 -0.000 0.000 0.298 156 F C 2.435 178.185 175.800 -0.084 0.000 1.105 156 F CA 1.769 59.703 58.000 -0.110 0.000 1.239 156 F CB -0.330 38.529 39.000 -0.236 0.000 0.991 156 F HN 0.162 nan 8.300 nan 0.000 0.474 157 E N 0.279 120.493 120.200 0.024 0.000 2.153 157 E HA -0.147 4.202 4.350 -0.000 0.000 0.194 157 E C 2.269 178.807 176.600 -0.102 0.000 0.988 157 E CA 1.089 57.456 56.400 -0.055 0.000 0.811 157 E CB -0.599 29.107 29.700 0.009 0.000 0.746 157 E HN 0.486 nan 8.360 nan 0.000 0.466 158 A N 0.620 123.397 122.820 -0.072 0.000 2.119 158 A HA 0.167 4.486 4.320 -0.000 0.000 0.216 158 A C 2.112 179.644 177.584 -0.088 0.000 1.152 158 A CA 1.106 53.105 52.037 -0.063 0.000 0.708 158 A CB 0.005 18.987 19.000 -0.031 0.000 0.805 158 A HN 0.187 nan 8.150 nan 0.000 0.460 159 A N -0.384 122.355 122.820 -0.136 0.000 2.238 159 A HA 0.238 4.558 4.320 -0.000 0.000 0.210 159 A C 1.127 178.600 177.584 -0.185 0.000 1.179 159 A CA -0.047 51.907 52.037 -0.138 0.000 0.827 159 A CB -0.076 18.850 19.000 -0.123 0.000 0.856 159 A HN 0.462 nan 8.150 nan 0.000 0.488 160 K N 0.000 120.255 120.400 -0.241 0.000 2.780 160 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 160 K CA 0.000 56.153 56.287 -0.223 0.000 0.838 160 K CB 0.000 32.368 32.500 -0.219 0.000 1.064 160 K HN 0.000 nan 8.250 nan 0.000 0.543