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 1f9z_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRLLHTMLRV GDLQRSIDFY TKVLGMKLLR TSENPEYKYS LAFVGYGPET DATA SEQUENCE EEAVIELTYN WGVDKYELGT AYGHIALSVD NAAEACEKIR QNGGNVTREA DATA SEQUENCE GPVKGGTTVI AFVEDPDGYK IELIEEXXXX XXXGN 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.296 176.300 -0.006 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 R N 0.733 121.227 120.500 -0.009 0.000 2.764 2 R HA 0.790 5.130 4.340 -0.000 0.000 0.270 2 R C -1.985 174.306 176.300 -0.015 0.000 1.014 2 R CA -1.063 55.034 56.100 -0.006 0.000 0.904 2 R CB 1.855 32.156 30.300 0.002 0.000 1.236 2 R HN 0.762 nan 8.270 nan 0.000 0.466 3 L N 3.185 124.401 121.223 -0.011 0.000 2.278 3 L HA 0.246 4.586 4.340 -0.000 0.000 0.287 3 L C 0.391 177.253 176.870 -0.013 0.000 1.072 3 L CA -0.479 54.347 54.840 -0.023 0.000 0.819 3 L CB 0.727 42.780 42.059 -0.011 0.000 1.176 3 L HN 0.738 nan 8.230 nan 0.000 0.435 4 L N 4.990 126.184 121.223 -0.048 0.000 2.102 4 L HA 0.134 4.474 4.340 -0.000 0.000 0.202 4 L C 0.667 177.603 176.870 0.110 0.000 1.076 4 L CA 0.264 55.110 54.840 0.010 0.000 0.761 4 L CB -0.262 41.785 42.059 -0.021 0.000 0.921 4 L HN 0.720 nan 8.230 nan 0.000 0.444 5 H N -3.159 115.937 119.070 0.042 0.000 2.917 5 H HA 0.327 4.882 4.556 -0.000 0.000 0.299 5 H C -1.483 173.835 175.328 -0.016 0.000 1.418 5 H CA -0.852 55.215 56.048 0.031 0.000 1.138 5 H CB 1.338 31.155 29.762 0.092 0.000 1.830 5 H HN -0.280 nan 8.280 nan 0.000 0.514 6 T N 2.685 117.326 114.554 0.145 0.000 2.812 6 T HA 0.295 4.645 4.350 -0.000 0.000 0.282 6 T C -0.073 174.613 174.700 -0.023 0.000 0.990 6 T CA -0.746 61.369 62.100 0.025 0.000 0.960 6 T CB 1.225 70.085 68.868 -0.014 0.000 0.948 6 T HN 0.453 nan 8.240 nan 0.000 0.438 7 M N 4.860 124.425 119.600 -0.058 0.000 2.238 7 M HA 0.573 5.053 4.480 -0.000 0.000 0.350 7 M C -1.875 174.237 176.300 -0.313 0.000 1.138 7 M CA -0.980 54.206 55.300 -0.189 0.000 1.040 7 M CB 0.485 33.010 32.600 -0.126 0.000 1.639 7 M HN 0.597 nan 8.290 nan 0.000 0.451 8 L N 4.695 125.690 121.223 -0.379 0.000 2.408 8 L HA 0.567 4.907 4.340 -0.000 0.000 0.268 8 L C -0.251 176.451 176.870 -0.280 0.000 0.986 8 L CA -0.830 53.737 54.840 -0.455 0.000 0.820 8 L CB 2.468 44.078 42.059 -0.748 0.000 1.303 8 L HN 0.696 nan 8.230 nan 0.000 0.411 9 R N 1.774 122.133 120.500 -0.236 0.000 2.297 9 R HA 0.579 4.919 4.340 -0.000 0.000 0.308 9 R C -0.629 175.659 176.300 -0.019 0.000 1.029 9 R CA -0.510 55.408 56.100 -0.304 0.000 0.929 9 R CB 1.767 31.530 30.300 -0.895 0.000 1.046 9 R HN 0.476 nan 8.270 nan 0.000 0.461 10 V N -0.774 119.242 119.914 0.170 0.000 2.960 10 V HA 0.626 4.746 4.120 -0.000 0.000 0.315 10 V C 0.781 177.160 176.094 0.476 0.000 1.087 10 V CA -0.643 61.853 62.300 0.327 0.000 0.982 10 V CB 1.831 33.810 31.823 0.261 0.000 1.039 10 V HN 0.837 nan 8.190 nan 0.000 0.437 11 G N 0.318 109.345 108.800 0.379 0.000 2.777 11 G HA2 0.166 4.126 3.960 -0.000 0.000 0.211 11 G HA3 0.166 4.126 3.960 -0.000 0.000 0.211 11 G C 0.191 175.284 174.900 0.322 0.000 1.149 11 G CA 0.882 46.198 45.100 0.360 0.000 0.785 11 G HN 0.888 nan 8.290 nan 0.000 0.536 12 D N -0.567 119.934 120.400 0.169 0.000 2.452 12 D HA 0.080 4.720 4.640 -0.000 0.000 0.226 12 D C 0.847 177.095 176.300 -0.087 0.000 1.366 12 D CA -0.662 53.276 54.000 -0.103 0.000 0.986 12 D CB 1.372 42.145 40.800 -0.046 0.000 1.420 12 D HN -0.123 nan 8.370 nan 0.000 0.583 13 L N 3.967 125.043 121.223 -0.245 0.000 1.989 13 L HA -0.164 4.176 4.340 -0.000 0.000 0.211 13 L C 2.243 179.110 176.870 -0.006 0.000 1.071 13 L CA 2.177 56.987 54.840 -0.049 0.000 0.749 13 L CB -0.399 41.655 42.059 -0.008 0.000 0.890 13 L HN 0.481 nan 8.230 nan 0.000 0.431 14 Q N -0.381 119.386 119.800 -0.055 0.000 2.084 14 Q HA -0.244 4.096 4.340 -0.000 0.000 0.202 14 Q C 2.447 178.468 176.000 0.036 0.000 0.978 14 Q CA 1.923 57.723 55.803 -0.005 0.000 0.844 14 Q CB -0.319 28.402 28.738 -0.028 0.000 0.898 14 Q HN 0.453 nan 8.270 nan 0.000 0.426 15 R N -0.836 119.679 120.500 0.024 0.000 2.091 15 R HA -0.125 4.215 4.340 -0.000 0.000 0.238 15 R C 2.086 178.460 176.300 0.122 0.000 1.136 15 R CA 1.785 57.920 56.100 0.057 0.000 0.959 15 R CB -0.240 30.080 30.300 0.032 0.000 0.856 15 R HN 0.234 nan 8.270 nan 0.000 0.437 16 S N 0.572 116.359 115.700 0.145 0.000 2.368 16 S HA -0.064 4.406 4.470 -0.000 0.000 0.224 16 S C 1.911 176.720 174.600 0.348 0.000 1.029 16 S CA 1.202 59.565 58.200 0.271 0.000 0.988 16 S CB -0.147 63.217 63.200 0.273 0.000 0.838 16 S HN 0.292 nan 8.310 nan 0.000 0.462 17 I N 2.018 122.712 120.570 0.207 0.000 2.179 17 I HA -0.225 3.945 4.170 -0.000 0.000 0.242 17 I C 2.073 178.289 176.117 0.166 0.000 1.088 17 I CA 1.243 62.648 61.300 0.175 0.000 1.357 17 I CB -0.550 37.508 38.000 0.097 0.000 1.051 17 I HN 0.166 nan 8.210 nan 0.000 0.409 18 D N 0.676 121.155 120.400 0.132 0.000 2.116 18 D HA -0.253 4.387 4.640 -0.000 0.000 0.193 18 D C 1.907 178.271 176.300 0.107 0.000 0.998 18 D CA 1.498 55.558 54.000 0.100 0.000 0.836 18 D CB -0.473 40.377 40.800 0.085 0.000 0.951 18 D HN 0.296 nan 8.370 nan 0.000 0.449 19 F N 0.224 120.169 119.950 -0.007 0.000 2.051 19 F HA -0.248 4.279 4.527 -0.001 0.000 0.296 19 F C 2.226 177.927 175.800 -0.165 0.000 1.122 19 F CA 1.382 59.313 58.000 -0.114 0.000 1.201 19 F CB -0.511 38.369 39.000 -0.199 0.000 0.978 19 F HN -0.076 nan 8.300 nan 0.000 0.472 20 Y N 0.719 121.098 120.300 0.131 0.000 2.181 20 Y HA -0.246 4.303 4.550 -0.001 0.000 0.288 20 Y C 2.882 178.713 175.900 -0.115 0.000 1.146 20 Y CA 2.098 60.189 58.100 -0.016 0.000 1.164 20 Y CB -1.199 37.287 38.460 0.043 0.000 0.982 20 Y HN 0.261 nan 8.280 nan 0.000 0.515 21 T N -2.118 112.470 114.554 0.056 0.000 2.781 21 T HA -0.076 4.274 4.350 -0.000 0.000 0.252 21 T C 1.711 176.391 174.700 -0.032 0.000 1.039 21 T CA 1.065 63.170 62.100 0.008 0.000 1.147 21 T CB -0.332 68.554 68.868 0.030 0.000 0.865 21 T HN 0.204 nan 8.240 nan 0.000 0.423 22 K N 0.967 121.341 120.400 -0.043 0.000 2.057 22 K HA 0.048 4.368 4.320 -0.000 0.000 0.206 22 K C 2.412 178.941 176.600 -0.118 0.000 1.050 22 K CA 1.228 57.480 56.287 -0.057 0.000 0.935 22 K CB -0.471 32.012 32.500 -0.027 0.000 0.715 22 K HN 0.243 nan 8.250 nan 0.000 0.439 23 V N 1.474 121.240 119.914 -0.248 0.000 2.500 23 V HA -0.074 4.046 4.120 -0.000 0.000 0.243 23 V C 1.949 177.842 176.094 -0.336 0.000 1.039 23 V CA 1.143 63.230 62.300 -0.355 0.000 1.053 23 V CB -0.258 31.197 31.823 -0.614 0.000 0.695 23 V HN 0.206 nan 8.190 nan 0.000 0.463 24 L N 0.462 121.462 121.223 -0.371 0.000 2.592 24 L HA 0.398 4.738 4.340 -0.000 0.000 0.227 24 L C 1.695 178.610 176.870 0.075 0.000 1.127 24 L CA 0.819 55.567 54.840 -0.154 0.000 0.884 24 L CB -0.254 41.719 42.059 -0.145 0.000 1.065 24 L HN 0.535 nan 8.230 nan 0.000 0.457 25 G N 0.201 109.023 108.800 0.036 0.000 2.136 25 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.242 25 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.242 25 G C 0.292 175.304 174.900 0.188 0.000 0.989 25 G CA 0.201 45.386 45.100 0.140 0.000 0.682 25 G HN 0.232 nan 8.290 nan 0.000 0.522 26 M N -0.518 119.063 119.600 -0.032 0.000 2.219 26 M HA 0.522 5.002 4.480 -0.000 0.000 0.280 26 M C 0.748 177.009 176.300 -0.065 0.000 1.189 26 M CA -0.043 55.109 55.300 -0.246 0.000 1.010 26 M CB 0.715 33.059 32.600 -0.427 0.000 1.422 26 M HN 0.123 nan 8.290 nan 0.000 0.504 27 K N 0.866 121.226 120.400 -0.066 0.000 2.267 27 K HA 0.581 4.901 4.320 -0.000 0.000 0.246 27 K C -1.392 175.205 176.600 -0.006 0.000 0.954 27 K CA -1.000 55.281 56.287 -0.009 0.000 0.824 27 K CB 1.809 34.317 32.500 0.013 0.000 1.167 27 K HN 0.367 nan 8.250 nan 0.000 0.431 28 L N 3.257 124.491 121.223 0.017 0.000 2.325 28 L HA 0.150 4.490 4.340 -0.000 0.000 0.284 28 L C 0.282 177.174 176.870 0.037 0.000 1.089 28 L CA 0.217 55.078 54.840 0.033 0.000 0.836 28 L CB 0.028 42.111 42.059 0.040 0.000 1.184 28 L HN 0.732 nan 8.230 nan 0.000 0.444 29 L N 4.895 126.148 121.223 0.050 0.000 2.202 29 L HA 0.245 4.585 4.340 -0.000 0.000 0.205 29 L C 0.912 177.799 176.870 0.029 0.000 1.083 29 L CA 0.337 55.198 54.840 0.035 0.000 0.790 29 L CB -0.376 41.700 42.059 0.029 0.000 0.942 29 L HN 0.780 nan 8.230 nan 0.000 0.452 30 R N -1.627 118.918 120.500 0.074 0.000 2.765 30 R HA 0.523 4.862 4.340 -0.000 0.000 0.277 30 R C -1.632 174.764 176.300 0.159 0.000 1.028 30 R CA -0.669 55.471 56.100 0.067 0.000 0.860 30 R CB 1.249 31.533 30.300 -0.026 0.000 1.270 30 R HN -0.242 nan 8.270 nan 0.000 0.484 31 T N 0.613 115.245 114.554 0.130 0.000 2.868 31 T HA 0.663 5.012 4.350 -0.000 0.000 0.306 31 T C -1.382 173.398 174.700 0.134 0.000 1.224 31 T CA -0.414 61.780 62.100 0.157 0.000 1.012 31 T CB 1.721 70.657 68.868 0.114 0.000 1.221 31 T HN 0.900 nan 8.240 nan 0.000 0.499 32 S N 0.642 116.436 115.700 0.156 0.000 2.588 32 S HA 0.799 5.268 4.470 -0.000 0.000 0.269 32 S C -1.852 172.826 174.600 0.131 0.000 1.157 32 S CA -0.974 57.301 58.200 0.125 0.000 0.824 32 S CB 2.378 65.651 63.200 0.122 0.000 1.126 32 S HN 0.581 nan 8.310 nan 0.000 0.464 33 E N 0.609 120.862 120.200 0.089 0.000 2.256 33 E HA 0.568 4.918 4.350 -0.000 0.000 0.267 33 E C -1.371 175.178 176.600 -0.085 0.000 0.892 33 E CA -0.612 55.844 56.400 0.094 0.000 0.775 33 E CB 1.591 31.418 29.700 0.211 0.000 1.207 33 E HN 0.554 nan 8.360 nan 0.000 0.420 34 N N 3.724 122.217 118.700 -0.345 0.000 2.682 34 N HA 0.258 4.997 4.740 -0.000 0.000 0.252 34 N C -2.335 172.863 175.510 -0.519 0.000 1.081 34 N CA -1.985 50.760 53.050 -0.508 0.000 0.844 34 N CB 1.357 39.251 38.487 -0.988 0.000 1.167 34 N HN 0.179 nan 8.380 nan 0.000 0.523 35 P HA -0.096 nan 4.420 nan 0.000 0.217 35 P C 1.120 178.242 177.300 -0.296 0.000 1.150 35 P CA 0.940 63.962 63.100 -0.129 0.000 0.832 35 P CB 0.616 32.367 31.700 0.085 0.000 0.787 36 E N -0.852 119.142 120.200 -0.343 0.000 2.058 36 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 36 E C 0.875 177.056 176.600 -0.698 0.000 0.997 36 E CA 1.243 57.324 56.400 -0.531 0.000 0.801 36 E CB -0.349 28.954 29.700 -0.661 0.000 0.746 36 E HN 0.324 nan 8.360 nan 0.000 0.450 37 Y N -0.125 120.035 120.300 -0.234 0.000 2.485 37 Y HA 0.254 4.803 4.550 -0.000 0.000 0.260 37 Y C -0.283 175.429 175.900 -0.313 0.000 1.173 37 Y CA -0.297 57.710 58.100 -0.156 0.000 1.252 37 Y CB 0.520 39.025 38.460 0.075 0.000 1.123 37 Y HN -0.141 nan 8.280 nan 0.000 0.524 38 K N 0.606 120.592 120.400 -0.690 0.000 3.619 38 K HA -0.254 4.065 4.320 -0.000 0.000 0.275 38 K C -1.321 174.411 176.600 -1.446 0.000 0.993 38 K CA 0.678 56.100 56.287 -1.440 0.000 0.787 38 K CB -2.503 29.610 32.500 -0.644 0.000 1.431 38 K HN 0.627 nan 8.250 nan 0.000 0.451 39 Y N -3.490 116.003 120.300 -1.344 0.000 2.624 39 Y HA 0.692 5.241 4.550 -0.000 0.000 0.334 39 Y C -0.845 175.002 175.900 -0.089 0.000 1.155 39 Y CA -1.178 56.540 58.100 -0.637 0.000 1.046 39 Y CB 1.467 39.755 38.460 -0.287 0.000 1.316 39 Y HN -0.034 nan 8.280 nan 0.000 0.457 40 S N 2.090 118.058 115.700 0.446 0.000 2.542 40 S HA 0.823 5.293 4.470 -0.000 0.000 0.293 40 S C -1.251 173.583 174.600 0.391 0.000 1.089 40 S CA -0.863 57.598 58.200 0.436 0.000 0.961 40 S CB 1.566 65.095 63.200 0.550 0.000 1.062 40 S HN 0.649 nan 8.310 nan 0.000 0.483 41 L N 1.430 122.818 121.223 0.276 0.000 2.354 41 L HA 0.944 5.283 4.340 -0.000 0.000 0.264 41 L C -0.531 176.410 176.870 0.119 0.000 1.008 41 L CA -0.901 54.035 54.840 0.160 0.000 0.819 41 L CB 1.981 44.157 42.059 0.195 0.000 1.339 41 L HN 0.767 nan 8.230 nan 0.000 0.420 42 A N 1.611 124.416 122.820 -0.024 0.000 2.488 42 A HA 0.802 5.121 4.320 -0.000 0.000 0.298 42 A C -1.632 175.857 177.584 -0.157 0.000 1.044 42 A CA -0.328 51.725 52.037 0.026 0.000 0.693 42 A CB 1.097 20.116 19.000 0.031 0.000 1.272 42 A HN 0.430 nan 8.150 nan 0.000 0.402 43 F N 1.726 121.634 119.950 -0.069 0.000 2.427 43 F HA 0.557 5.084 4.527 -0.000 0.000 0.346 43 F C 0.458 176.198 175.800 -0.099 0.000 1.120 43 F CA -0.462 57.470 58.000 -0.113 0.000 1.033 43 F CB 2.249 41.181 39.000 -0.113 0.000 1.126 43 F HN 0.516 nan 8.300 nan 0.000 0.462 44 V N 0.720 120.621 119.914 -0.022 0.000 2.769 44 V HA 1.097 5.217 4.120 -0.000 0.000 0.312 44 V C -0.330 175.698 176.094 -0.110 0.000 1.061 44 V CA -0.563 61.699 62.300 -0.063 0.000 0.931 44 V CB 1.234 33.001 31.823 -0.093 0.000 1.010 44 V HN 0.968 nan 8.190 nan 0.000 0.433 45 G N 1.623 110.335 108.800 -0.147 0.000 2.495 45 G HA2 0.462 4.422 3.960 -0.000 0.000 0.294 45 G HA3 0.462 4.422 3.960 -0.000 0.000 0.294 45 G C -1.330 173.425 174.900 -0.242 0.000 1.397 45 G CA -0.390 44.590 45.100 -0.201 0.000 0.790 45 G HN 0.583 nan 8.290 nan 0.000 0.486 46 Y N 0.055 120.382 120.300 0.043 0.000 2.462 46 Y HA 0.481 5.030 4.550 -0.001 0.000 0.261 46 Y C 1.568 177.485 175.900 0.027 0.000 1.146 46 Y CA 0.365 58.485 58.100 0.033 0.000 1.283 46 Y CB 1.060 39.538 38.460 0.030 0.000 1.090 46 Y HN 0.834 nan 8.280 nan 0.000 0.526 47 G N -1.043 107.846 108.800 0.148 0.000 2.600 47 G HA2 0.448 4.407 3.960 -0.000 0.000 0.293 47 G HA3 0.448 4.407 3.960 -0.000 0.000 0.293 47 G C -3.156 171.781 174.900 0.061 0.000 1.408 47 G CA -1.516 43.642 45.100 0.097 0.000 0.782 47 G HN -0.392 nan 8.290 nan 0.000 0.482 48 P HA 0.213 nan 4.420 nan 0.000 0.268 48 P C 0.581 177.897 177.300 0.025 0.000 1.204 48 P CA 0.033 63.148 63.100 0.024 0.000 0.768 48 P CB 1.134 32.843 31.700 0.015 0.000 0.842 49 E N 0.924 121.130 120.200 0.010 0.000 2.219 49 E HA -0.207 4.143 4.350 -0.000 0.000 0.198 49 E C 1.595 178.204 176.600 0.015 0.000 0.998 49 E CA 1.947 58.356 56.400 0.015 0.000 0.818 49 E CB -0.323 29.356 29.700 -0.035 0.000 0.741 49 E HN 0.646 nan 8.360 nan 0.000 0.477 50 T N -1.569 112.986 114.554 0.003 0.000 2.915 50 T HA -0.116 4.234 4.350 -0.000 0.000 0.269 50 T C 1.573 176.281 174.700 0.014 0.000 1.071 50 T CA 1.172 63.275 62.100 0.004 0.000 1.132 50 T CB -0.021 68.845 68.868 -0.002 0.000 0.878 50 T HN 0.156 nan 8.240 nan 0.000 0.479 51 E N 0.857 121.069 120.200 0.021 0.000 2.340 51 E HA 0.188 4.538 4.350 -0.000 0.000 0.198 51 E C 0.829 177.449 176.600 0.034 0.000 0.961 51 E CA 0.222 56.637 56.400 0.025 0.000 0.905 51 E CB 0.393 30.109 29.700 0.026 0.000 0.884 51 E HN 0.857 nan 8.360 nan 0.000 0.491 52 E N -0.286 119.941 120.200 0.045 0.000 2.454 52 E HA 0.638 4.987 4.350 -0.000 0.000 0.279 52 E C -1.281 175.362 176.600 0.071 0.000 1.029 52 E CA -1.161 55.273 56.400 0.057 0.000 0.831 52 E CB 1.012 30.754 29.700 0.070 0.000 1.405 52 E HN -0.044 nan 8.360 nan 0.000 0.463 53 A N 0.675 123.541 122.820 0.077 0.000 2.425 53 A HA 0.540 4.860 4.320 -0.000 0.000 0.249 53 A C 0.391 178.037 177.584 0.104 0.000 1.084 53 A CA 0.083 52.174 52.037 0.091 0.000 0.781 53 A CB 0.300 19.344 19.000 0.074 0.000 1.019 53 A HN 0.844 nan 8.150 nan 0.000 0.490 54 V N 0.309 120.300 119.914 0.128 0.000 3.105 54 V HA 0.777 4.897 4.120 -0.000 0.000 0.311 54 V C -0.390 175.735 176.094 0.052 0.000 1.282 54 V CA -1.022 61.330 62.300 0.088 0.000 1.065 54 V CB 1.404 33.298 31.823 0.118 0.000 1.136 54 V HN 0.699 nan 8.190 nan 0.000 0.469 55 I N 1.068 121.596 120.570 -0.070 0.000 2.404 55 I HA 0.527 4.697 4.170 -0.000 0.000 0.293 55 I C -0.353 175.545 176.117 -0.365 0.000 0.992 55 I CA -0.252 60.922 61.300 -0.209 0.000 1.149 55 I CB 1.790 39.569 38.000 -0.367 0.000 1.315 55 I HN 0.863 nan 8.210 nan 0.000 0.446 56 E N 7.389 127.285 120.200 -0.507 0.000 2.134 56 E HA 0.478 4.827 4.350 -0.000 0.000 0.278 56 E C -1.512 174.734 176.600 -0.591 0.000 0.959 56 E CA -0.609 55.233 56.400 -0.931 0.000 0.783 56 E CB 1.107 30.125 29.700 -1.137 0.000 1.095 56 E HN 0.509 nan 8.360 nan 0.000 0.399 57 L N 3.971 124.890 121.223 -0.506 0.000 2.282 57 L HA 0.413 4.752 4.340 -0.000 0.000 0.288 57 L C -0.227 176.538 176.870 -0.175 0.000 1.033 57 L CA -0.629 54.045 54.840 -0.277 0.000 0.807 57 L CB 1.848 43.809 42.059 -0.164 0.000 1.209 57 L HN 0.508 nan 8.230 nan 0.000 0.423 58 T N 1.786 116.276 114.554 -0.107 0.000 2.792 58 T HA 0.378 4.728 4.350 -0.000 0.000 0.280 58 T C -1.249 173.532 174.700 0.136 0.000 0.990 58 T CA -0.387 61.700 62.100 -0.022 0.000 0.960 58 T CB 1.052 69.820 68.868 -0.167 0.000 0.939 58 T HN 0.327 nan 8.240 nan 0.000 0.439 59 Y N 3.743 124.130 120.300 0.145 0.000 2.326 59 Y HA 0.429 4.979 4.550 -0.001 0.000 0.331 59 Y C -0.577 175.508 175.900 0.308 0.000 0.962 59 Y CA -1.133 57.106 58.100 0.233 0.000 1.167 59 Y CB 0.919 39.524 38.460 0.241 0.000 1.148 59 Y HN 0.484 nan 8.280 nan 0.000 0.463 60 N N 6.339 124.810 118.700 -0.382 0.000 2.419 60 N HA 0.046 4.785 4.740 -0.000 0.000 0.264 60 N C -1.000 174.161 175.510 -0.583 0.000 1.031 60 N CA -0.291 52.576 53.050 -0.306 0.000 0.951 60 N CB 0.692 39.127 38.487 -0.086 0.000 1.101 60 N HN 0.572 nan 8.380 nan 0.000 0.488 61 W N 1.353 122.398 121.300 -0.426 0.000 2.476 61 W HA 0.079 4.738 4.660 -0.001 0.000 0.338 61 W C 1.486 177.915 176.519 -0.151 0.000 1.328 61 W CA -0.029 57.175 57.345 -0.235 0.000 1.300 61 W CB -1.053 28.416 29.460 0.016 0.000 1.252 61 W HN 0.827 nan 8.180 nan 0.000 0.568 62 G N 0.965 109.878 108.800 0.188 0.000 2.176 62 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.253 62 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.253 62 G C -0.404 174.519 174.900 0.038 0.000 0.979 62 G CA -0.052 45.127 45.100 0.132 0.000 0.641 62 G HN 0.467 nan 8.290 nan 0.000 0.530 63 V N 2.171 122.051 119.914 -0.057 0.000 2.328 63 V HA 0.490 4.609 4.120 -0.000 0.000 0.278 63 V C 0.679 176.746 176.094 -0.045 0.000 1.021 63 V CA 0.167 62.387 62.300 -0.132 0.000 0.838 63 V CB 1.632 33.312 31.823 -0.238 0.000 0.999 63 V HN 0.427 nan 8.190 nan 0.000 0.447 64 D N 2.705 123.077 120.400 -0.047 0.000 2.398 64 D HA 0.159 4.799 4.640 -0.000 0.000 0.210 64 D C 0.293 176.565 176.300 -0.047 0.000 1.094 64 D CA -0.108 53.917 54.000 0.042 0.000 0.839 64 D CB 0.721 41.562 40.800 0.069 0.000 0.963 64 D HN 0.388 nan 8.370 nan 0.000 0.506 65 K N -0.770 119.478 120.400 -0.253 0.000 2.527 65 K HA 0.499 4.819 4.320 -0.000 0.000 0.260 65 K C -2.099 174.193 176.600 -0.514 0.000 0.937 65 K CA -0.637 55.513 56.287 -0.230 0.000 0.826 65 K CB 1.553 33.976 32.500 -0.129 0.000 1.359 65 K HN -0.112 nan 8.250 nan 0.000 0.434 66 Y N 0.228 120.511 120.300 -0.027 0.000 2.698 66 Y HA 0.428 4.978 4.550 -0.001 0.000 0.332 66 Y C -0.415 175.458 175.900 -0.044 0.000 1.119 66 Y CA -0.793 57.288 58.100 -0.032 0.000 1.109 66 Y CB 2.077 40.518 38.460 -0.031 0.000 1.308 66 Y HN 0.437 nan 8.280 nan 0.000 0.499 67 E N 1.410 121.699 120.200 0.149 0.000 2.081 67 E HA 0.170 4.519 4.350 -0.000 0.000 0.276 67 E C 0.043 176.680 176.600 0.061 0.000 0.950 67 E CA -0.329 56.111 56.400 0.067 0.000 0.776 67 E CB 1.704 31.434 29.700 0.049 0.000 1.094 67 E HN 0.469 nan 8.360 nan 0.000 0.402 68 L N 3.734 124.973 121.223 0.026 0.000 2.131 68 L HA -0.020 4.320 4.340 -0.000 0.000 0.210 68 L C 0.901 177.817 176.870 0.075 0.000 1.092 68 L CA 2.359 57.215 54.840 0.025 0.000 0.759 68 L CB -0.704 41.348 42.059 -0.013 0.000 0.903 68 L HN 0.828 nan 8.230 nan 0.000 0.435 69 G N -1.703 107.132 108.800 0.057 0.000 2.741 69 G HA2 -0.297 3.662 3.960 -0.000 0.000 0.222 69 G HA3 -0.297 3.662 3.960 -0.000 0.000 0.222 69 G C 0.410 175.352 174.900 0.070 0.000 1.364 69 G CA 0.346 45.483 45.100 0.062 0.000 0.866 69 G HN 0.708 nan 8.290 nan 0.000 0.555 70 T N -3.525 111.067 114.554 0.062 0.000 3.043 70 T HA 0.674 5.024 4.350 -0.000 0.000 0.272 70 T C 1.977 176.709 174.700 0.054 0.000 0.990 70 T CA 1.301 63.432 62.100 0.051 0.000 0.897 70 T CB 0.645 69.531 68.868 0.029 0.000 1.111 70 T HN 1.923 nan 8.240 nan 0.000 0.529 71 A N 1.109 123.975 122.820 0.076 0.000 1.850 71 A HA 0.300 4.620 4.320 -0.000 0.000 0.212 71 A C 0.779 178.420 177.584 0.096 0.000 1.208 71 A CA 0.172 52.252 52.037 0.073 0.000 0.609 71 A CB -0.889 18.157 19.000 0.076 0.000 0.860 71 A HN 0.602 nan 8.150 nan 0.000 0.448 72 Y N 1.242 121.563 120.300 0.034 0.000 2.620 72 Y HA 0.356 4.906 4.550 0.000 0.000 0.330 72 Y C 1.264 177.202 175.900 0.062 0.000 1.186 72 Y CA -0.135 57.991 58.100 0.044 0.000 1.467 72 Y CB 0.587 39.099 38.460 0.087 0.000 1.262 72 Y HN 0.131 nan 8.280 nan 0.000 0.550 73 G N 4.414 112.766 108.800 -0.747 0.000 2.726 73 G HA2 0.160 4.120 3.960 -0.000 0.000 0.221 73 G HA3 0.160 4.120 3.960 -0.000 0.000 0.221 73 G C -0.198 174.311 174.900 -0.652 0.000 1.327 73 G CA 0.787 45.557 45.100 -0.549 0.000 0.884 73 G HN 0.894 nan 8.290 nan 0.000 0.581 74 H N -2.109 116.530 119.070 -0.717 0.000 2.849 74 H HA 0.431 4.986 4.556 -0.001 0.000 0.271 74 H C -1.910 173.383 175.328 -0.058 0.000 1.461 74 H CA -0.963 54.910 56.048 -0.291 0.000 1.146 74 H CB 0.579 30.364 29.762 0.039 0.000 1.834 74 H HN 0.203 nan 8.280 nan 0.000 0.555 75 I N 1.071 121.856 120.570 0.358 0.000 2.474 75 I HA 0.563 4.733 4.170 -0.000 0.000 0.294 75 I C -0.193 176.092 176.117 0.281 0.000 1.005 75 I CA -0.784 60.688 61.300 0.286 0.000 1.113 75 I CB 1.765 39.903 38.000 0.229 0.000 1.289 75 I HN 0.736 nan 8.210 nan 0.000 0.436 76 A N 7.630 130.588 122.820 0.229 0.000 2.330 76 A HA 0.884 5.204 4.320 -0.000 0.000 0.327 76 A C -0.936 176.698 177.584 0.084 0.000 1.155 76 A CA -0.451 51.641 52.037 0.091 0.000 0.803 76 A CB 0.846 19.888 19.000 0.070 0.000 1.208 76 A HN 0.656 nan 8.150 nan 0.000 0.477 77 L N 1.674 122.928 121.223 0.051 0.000 2.354 77 L HA 0.537 4.877 4.340 -0.000 0.000 0.269 77 L C 0.592 177.462 176.870 -0.000 0.000 1.005 77 L CA -0.829 54.062 54.840 0.084 0.000 0.819 77 L CB 2.330 44.494 42.059 0.174 0.000 1.311 77 L HN 0.811 nan 8.230 nan 0.000 0.423 78 S N 0.939 116.618 115.700 -0.035 0.000 2.565 78 S HA 0.504 4.974 4.470 -0.000 0.000 0.276 78 S C -0.438 174.092 174.600 -0.117 0.000 1.326 78 S CA -0.653 57.498 58.200 -0.081 0.000 1.045 78 S CB 1.844 64.987 63.200 -0.095 0.000 0.918 78 S HN 0.418 nan 8.310 nan 0.000 0.505 79 V N 1.905 121.761 119.914 -0.096 0.000 2.680 79 V HA 0.332 4.452 4.120 -0.000 0.000 0.309 79 V C 0.026 176.068 176.094 -0.088 0.000 1.052 79 V CA -0.723 61.522 62.300 -0.091 0.000 0.908 79 V CB 1.928 33.714 31.823 -0.061 0.000 1.001 79 V HN 1.014 nan 8.190 nan 0.000 0.431 80 D N 3.222 123.569 120.400 -0.089 0.000 2.117 80 D HA -0.019 4.621 4.640 -0.000 0.000 0.198 80 D C 0.505 176.776 176.300 -0.049 0.000 0.982 80 D CA 1.530 55.488 54.000 -0.070 0.000 0.828 80 D CB 0.188 40.949 40.800 -0.065 0.000 0.967 80 D HN 0.555 nan 8.370 nan 0.000 0.464 81 N N -0.616 118.058 118.700 -0.043 0.000 2.607 81 N HA 0.241 4.981 4.740 -0.000 0.000 0.271 81 N C 0.213 175.705 175.510 -0.030 0.000 1.142 81 N CA -0.168 52.863 53.050 -0.032 0.000 0.810 81 N CB 1.362 39.833 38.487 -0.026 0.000 1.306 81 N HN -0.149 nan 8.380 nan 0.000 0.536 82 A N 3.200 126.003 122.820 -0.029 0.000 1.892 82 A HA -0.102 4.217 4.320 -0.000 0.000 0.218 82 A C 2.108 179.683 177.584 -0.015 0.000 1.188 82 A CA 2.276 54.297 52.037 -0.027 0.000 0.631 82 A CB -0.862 18.122 19.000 -0.028 0.000 0.822 82 A HN 0.715 nan 8.150 nan 0.000 0.447 83 A N -0.821 121.993 122.820 -0.011 0.000 1.865 83 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 83 A C 2.104 179.686 177.584 -0.005 0.000 1.191 83 A CA 1.940 53.974 52.037 -0.004 0.000 0.623 83 A CB -0.572 18.426 19.000 -0.003 0.000 0.826 83 A HN 0.539 nan 8.150 nan 0.000 0.444 84 E N 0.151 120.345 120.200 -0.010 0.000 2.077 84 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 84 E C 2.257 178.847 176.600 -0.016 0.000 0.989 84 E CA 1.296 57.688 56.400 -0.012 0.000 0.800 84 E CB -0.343 29.348 29.700 -0.016 0.000 0.746 84 E HN 0.482 nan 8.360 nan 0.000 0.452 85 A N 0.625 123.433 122.820 -0.021 0.000 1.908 85 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 85 A C 2.697 180.273 177.584 -0.013 0.000 1.181 85 A CA 1.596 53.616 52.037 -0.029 0.000 0.627 85 A CB -1.071 17.909 19.000 -0.033 0.000 0.818 85 A HN 0.469 nan 8.150 nan 0.000 0.445 86 C N -0.581 118.720 119.300 0.001 0.000 2.413 86 C HA -0.095 4.365 4.460 -0.000 0.000 0.276 86 C C 2.736 177.738 174.990 0.020 0.000 1.248 86 C CA 1.201 60.231 59.018 0.020 0.000 1.742 86 C CB -1.097 26.657 27.740 0.024 0.000 2.017 86 C HN 0.592 nan 8.230 nan 0.000 0.481 87 E N 0.928 121.133 120.200 0.009 0.000 2.051 87 E HA -0.174 4.176 4.350 -0.000 0.000 0.192 87 E C 2.096 178.701 176.600 0.007 0.000 0.991 87 E CA 1.017 57.423 56.400 0.009 0.000 0.799 87 E CB -0.522 29.180 29.700 0.004 0.000 0.748 87 E HN 0.623 nan 8.360 nan 0.000 0.449 88 K N 0.485 120.881 120.400 -0.007 0.000 2.032 88 K HA -0.136 4.183 4.320 -0.000 0.000 0.209 88 K C 2.305 178.904 176.600 -0.003 0.000 1.048 88 K CA 1.166 57.443 56.287 -0.017 0.000 0.927 88 K CB -0.227 32.245 32.500 -0.046 0.000 0.712 88 K HN 0.001 nan 8.250 nan 0.000 0.441 89 I N 0.557 121.131 120.570 0.006 0.000 2.163 89 I HA -0.328 3.842 4.170 -0.000 0.000 0.243 89 I C 2.640 178.815 176.117 0.097 0.000 1.085 89 I CA 1.442 62.785 61.300 0.071 0.000 1.347 89 I CB -0.267 37.796 38.000 0.105 0.000 1.044 89 I HN 0.213 nan 8.210 nan 0.000 0.408 90 R N 1.315 121.852 120.500 0.063 0.000 2.070 90 R HA -0.254 4.086 4.340 -0.000 0.000 0.233 90 R C 2.382 178.709 176.300 0.045 0.000 1.137 90 R CA 2.059 58.191 56.100 0.053 0.000 0.945 90 R CB -0.500 29.823 30.300 0.038 0.000 0.845 90 R HN 0.541 nan 8.270 nan 0.000 0.430 91 Q N -0.230 119.590 119.800 0.034 0.000 2.291 91 Q HA -0.109 4.231 4.340 -0.000 0.000 0.205 91 Q C 0.424 176.444 176.000 0.033 0.000 0.970 91 Q CA 1.300 57.119 55.803 0.027 0.000 0.876 91 Q CB -0.148 28.600 28.738 0.017 0.000 0.935 91 Q HN 0.393 nan 8.270 nan 0.000 0.455 92 N N 0.264 118.993 118.700 0.047 0.000 2.362 92 N HA 0.070 4.810 4.740 -0.000 0.000 0.211 92 N C 0.475 176.034 175.510 0.083 0.000 1.170 92 N CA 0.779 53.867 53.050 0.063 0.000 0.828 92 N CB 0.930 39.454 38.487 0.062 0.000 1.034 92 N HN 0.589 nan 8.380 nan 0.000 0.475 93 G N 0.047 108.883 108.800 0.060 0.000 2.304 93 G HA2 -0.292 3.667 3.960 -0.000 0.000 0.252 93 G HA3 -0.292 3.667 3.960 -0.000 0.000 0.252 93 G C 0.691 175.619 174.900 0.047 0.000 1.014 93 G CA 0.239 45.367 45.100 0.047 0.000 0.619 93 G HN 0.576 nan 8.290 nan 0.000 0.525 94 G N -0.251 108.598 108.800 0.081 0.000 2.661 94 G HA2 0.366 4.326 3.960 -0.000 0.000 0.272 94 G HA3 0.366 4.326 3.960 -0.000 0.000 0.272 94 G C -0.083 174.850 174.900 0.055 0.000 1.296 94 G CA 0.250 45.393 45.100 0.073 0.000 0.998 94 G HN 0.467 nan 8.290 nan 0.000 0.553 95 N N -1.227 117.503 118.700 0.050 0.000 2.314 95 N HA 0.392 5.132 4.740 -0.000 0.000 0.294 95 N C -1.007 174.546 175.510 0.071 0.000 1.029 95 N CA -0.402 52.676 53.050 0.048 0.000 0.845 95 N CB 2.299 40.804 38.487 0.031 0.000 1.321 95 N HN 0.151 nan 8.380 nan 0.000 0.481 96 V N 1.817 121.771 119.914 0.066 0.000 2.347 96 V HA 0.223 4.343 4.120 -0.000 0.000 0.280 96 V C 1.390 177.528 176.094 0.073 0.000 1.021 96 V CA -0.367 61.980 62.300 0.078 0.000 0.847 96 V CB 1.056 32.917 31.823 0.064 0.000 0.990 96 V HN 0.851 nan 8.190 nan 0.000 0.444 97 T N 1.594 116.207 114.554 0.098 0.000 3.057 97 T HA 0.168 4.518 4.350 -0.000 0.000 0.254 97 T C 0.774 175.516 174.700 0.070 0.000 1.094 97 T CA 0.105 62.249 62.100 0.073 0.000 1.088 97 T CB 0.269 69.178 68.868 0.069 0.000 0.934 97 T HN 0.446 nan 8.240 nan 0.000 0.497 98 R N 1.370 121.945 120.500 0.124 0.000 2.569 98 R HA 0.219 4.558 4.340 -0.000 0.000 0.293 98 R C -1.155 175.211 176.300 0.110 0.000 1.186 98 R CA -0.405 55.768 56.100 0.122 0.000 0.956 98 R CB 1.155 31.572 30.300 0.195 0.000 1.196 98 R HN 0.165 nan 8.270 nan 0.000 0.444 99 E N 1.852 122.093 120.200 0.068 0.000 2.436 99 E HA 0.032 4.382 4.350 -0.000 0.000 0.262 99 E C -0.081 176.548 176.600 0.049 0.000 1.063 99 E CA 0.233 56.664 56.400 0.051 0.000 0.944 99 E CB 0.719 30.440 29.700 0.035 0.000 0.950 99 E HN 0.647 nan 8.360 nan 0.000 0.444 100 A N 1.498 124.338 122.820 0.033 0.000 2.540 100 A HA 0.449 4.768 4.320 -0.000 0.000 0.239 100 A C 0.613 178.210 177.584 0.022 0.000 1.061 100 A CA 0.887 52.937 52.037 0.022 0.000 0.758 100 A CB 0.116 19.121 19.000 0.008 0.000 0.991 100 A HN 0.601 nan 8.150 nan 0.000 0.502 101 G N 2.029 110.842 108.800 0.021 0.000 2.377 101 G HA2 0.498 4.458 3.960 -0.000 0.000 0.297 101 G HA3 0.498 4.458 3.960 -0.000 0.000 0.297 101 G C -3.527 171.386 174.900 0.021 0.000 1.547 101 G CA -0.720 44.391 45.100 0.019 0.000 0.833 101 G HN 0.551 nan 8.290 nan 0.000 0.583 102 P HA 0.258 nan 4.420 nan 0.000 0.265 102 P C 0.536 177.851 177.300 0.024 0.000 1.187 102 P CA -0.065 63.044 63.100 0.016 0.000 0.766 102 P CB 1.186 32.893 31.700 0.012 0.000 0.820 103 V N 3.718 123.648 119.914 0.027 0.000 2.881 103 V HA 0.067 4.187 4.120 -0.000 0.000 0.303 103 V C 0.805 176.916 176.094 0.029 0.000 1.070 103 V CA -0.617 61.705 62.300 0.038 0.000 1.074 103 V CB 0.251 32.101 31.823 0.045 0.000 1.012 103 V HN 0.513 nan 8.190 nan 0.000 0.482 104 K N 4.598 125.016 120.400 0.030 0.000 2.440 104 K HA 0.203 4.523 4.320 -0.000 0.000 0.275 104 K C 1.106 177.717 176.600 0.019 0.000 1.082 104 K CA 1.152 57.452 56.287 0.022 0.000 1.135 104 K CB -0.501 32.010 32.500 0.019 0.000 0.864 104 K HN 1.300 nan 8.250 nan 0.000 0.479 105 G N 2.383 111.192 108.800 0.014 0.000 2.234 105 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.260 105 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.260 105 G C 0.387 175.295 174.900 0.012 0.000 0.987 105 G CA 0.057 45.164 45.100 0.012 0.000 0.625 105 G HN 0.946 nan 8.290 nan 0.000 0.532 106 G N -1.646 107.163 108.800 0.014 0.000 2.971 106 G HA2 0.689 4.649 3.960 -0.000 0.000 0.235 106 G HA3 0.689 4.649 3.960 -0.000 0.000 0.235 106 G C 0.873 175.780 174.900 0.010 0.000 1.351 106 G CA 1.074 46.182 45.100 0.012 0.000 1.039 106 G HN 1.030 nan 8.290 nan 0.000 0.563 107 T N -3.247 111.312 114.554 0.008 0.000 2.966 107 T HA 0.181 4.531 4.350 -0.000 0.000 0.254 107 T C 0.865 175.567 174.700 0.004 0.000 0.961 107 T CA 0.283 62.387 62.100 0.005 0.000 0.915 107 T CB -0.018 68.852 68.868 0.003 0.000 1.186 107 T HN 0.387 nan 8.240 nan 0.000 0.505 108 T N 3.573 118.129 114.554 0.004 0.000 2.902 108 T HA 0.361 4.711 4.350 -0.000 0.000 0.301 108 T C 0.173 174.873 174.700 -0.001 0.000 1.012 108 T CA -0.185 61.914 62.100 -0.001 0.000 1.151 108 T CB 0.803 69.669 68.868 -0.002 0.000 0.946 108 T HN 0.125 nan 8.240 nan 0.000 0.542 109 V N 6.092 126.001 119.914 -0.007 0.000 2.488 109 V HA 0.419 4.539 4.120 -0.000 0.000 0.277 109 V C 0.459 176.542 176.094 -0.019 0.000 1.046 109 V CA -0.237 62.058 62.300 -0.008 0.000 0.986 109 V CB -0.254 31.563 31.823 -0.010 0.000 0.989 109 V HN 0.773 nan 8.190 nan 0.000 0.475 110 I N 2.323 122.886 120.570 -0.011 0.000 3.074 110 I HA 1.073 5.243 4.170 -0.000 0.000 0.310 110 I C -0.449 175.657 176.117 -0.018 0.000 1.153 110 I CA -0.931 60.344 61.300 -0.040 0.000 0.993 110 I CB 2.449 40.423 38.000 -0.043 0.000 1.237 110 I HN 0.622 nan 8.210 nan 0.000 0.443 111 A N 2.149 124.922 122.820 -0.079 0.000 2.609 111 A HA 0.869 5.189 4.320 -0.000 0.000 0.291 111 A C -1.984 175.525 177.584 -0.125 0.000 1.096 111 A CA -0.454 51.579 52.037 -0.008 0.000 0.684 111 A CB 1.450 20.447 19.000 -0.006 0.000 1.282 111 A HN 0.627 nan 8.150 nan 0.000 0.412 112 F N -0.032 119.909 119.950 -0.015 0.000 2.556 112 F HA 0.648 5.176 4.527 0.001 0.000 0.314 112 F C 0.293 176.103 175.800 0.017 0.000 1.106 112 F CA -0.230 57.760 58.000 -0.017 0.000 0.911 112 F CB 2.593 41.570 39.000 -0.038 0.000 1.190 112 F HN 0.732 nan 8.300 nan 0.000 0.448 113 V N -0.737 119.297 119.914 0.201 0.000 3.165 113 V HA 0.709 4.828 4.120 -0.000 0.000 0.309 113 V C -1.267 174.931 176.094 0.173 0.000 1.267 113 V CA -0.879 61.522 62.300 0.168 0.000 1.067 113 V CB 2.153 34.069 31.823 0.156 0.000 1.082 113 V HN 0.714 nan 8.190 nan 0.000 0.451 114 E N 1.247 121.520 120.200 0.122 0.000 2.222 114 E HA 0.454 4.804 4.350 -0.000 0.000 0.267 114 E C -1.442 175.114 176.600 -0.074 0.000 0.884 114 E CA -0.695 55.748 56.400 0.071 0.000 0.764 114 E CB 2.037 31.759 29.700 0.038 0.000 1.169 114 E HN 0.998 nan 8.360 nan 0.000 0.413 115 D N 2.350 122.653 120.400 -0.162 0.000 2.433 115 D HA 0.106 4.746 4.640 -0.000 0.000 0.255 115 D C -1.781 174.227 176.300 -0.488 0.000 1.226 115 D CA -1.661 51.922 54.000 -0.696 0.000 1.015 115 D CB 0.135 40.647 40.800 -0.479 0.000 1.091 115 D HN 0.056 nan 8.370 nan 0.000 0.527 116 P HA -0.070 nan 4.420 nan 0.000 0.219 116 P C 0.348 177.579 177.300 -0.115 0.000 1.146 116 P CA 1.162 64.100 63.100 -0.270 0.000 0.808 116 P CB 0.128 31.709 31.700 -0.198 0.000 0.779 117 D N -2.027 118.336 120.400 -0.062 0.000 2.339 117 D HA 0.121 4.761 4.640 -0.000 0.000 0.217 117 D C 1.354 177.559 176.300 -0.159 0.000 1.050 117 D CA 0.791 54.756 54.000 -0.058 0.000 0.856 117 D CB 0.186 40.995 40.800 0.014 0.000 0.922 117 D HN 0.165 nan 8.370 nan 0.000 0.518 118 G N 0.907 109.644 108.800 -0.104 0.000 2.175 118 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.244 118 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.244 118 G C 0.010 174.898 174.900 -0.019 0.000 0.982 118 G CA -0.386 44.666 45.100 -0.079 0.000 0.641 118 G HN 0.246 nan 8.290 nan 0.000 0.527 119 Y N 1.511 121.866 120.300 0.093 0.000 2.411 119 Y HA 0.460 5.009 4.550 -0.001 0.000 0.333 119 Y C 1.192 177.208 175.900 0.193 0.000 1.186 119 Y CA -0.065 58.151 58.100 0.194 0.000 1.381 119 Y CB 0.670 39.276 38.460 0.243 0.000 1.273 119 Y HN -0.060 nan 8.280 nan 0.000 0.546 120 K N 4.335 124.988 120.400 0.421 0.000 2.174 120 K HA 0.480 4.800 4.320 -0.000 0.000 0.275 120 K C -0.739 176.064 176.600 0.339 0.000 1.015 120 K CA -0.239 56.247 56.287 0.333 0.000 0.933 120 K CB 1.281 33.969 32.500 0.312 0.000 1.025 120 K HN 0.603 nan 8.250 nan 0.000 0.463 121 I N 1.225 121.945 120.570 0.251 0.000 2.466 121 I HA 0.159 4.328 4.170 -0.000 0.000 0.289 121 I C -0.005 176.021 176.117 -0.152 0.000 1.026 121 I CA -0.714 60.670 61.300 0.140 0.000 1.078 121 I CB 2.196 40.318 38.000 0.203 0.000 1.249 121 I HN 0.518 nan 8.210 nan 0.000 0.429 122 E N 7.172 127.122 120.200 -0.416 0.000 2.174 122 E HA 0.530 4.880 4.350 -0.000 0.000 0.282 122 E C -1.532 174.797 176.600 -0.451 0.000 0.992 122 E CA -0.582 55.244 56.400 -0.956 0.000 0.803 122 E CB 1.173 30.197 29.700 -1.125 0.000 1.090 122 E HN 0.494 nan 8.360 nan 0.000 0.396 123 L N 6.220 127.203 121.223 -0.399 0.000 2.313 123 L HA 0.508 4.848 4.340 -0.000 0.000 0.283 123 L C -0.401 176.367 176.870 -0.171 0.000 1.013 123 L CA -0.703 54.024 54.840 -0.188 0.000 0.816 123 L CB 1.305 43.297 42.059 -0.112 0.000 1.236 123 L HN 0.523 nan 8.230 nan 0.000 0.419 124 I N 2.861 123.361 120.570 -0.117 0.000 2.410 124 I HA 0.245 4.414 4.170 -0.000 0.000 0.286 124 I C -0.082 175.996 176.117 -0.064 0.000 1.009 124 I CA -0.408 60.839 61.300 -0.088 0.000 1.111 124 I CB 2.138 40.095 38.000 -0.073 0.000 1.262 124 I HN 0.662 nan 8.210 nan 0.000 0.443 125 E N 7.908 128.076 120.200 -0.053 0.000 2.001 125 E HA 0.215 4.565 4.350 -0.000 0.000 0.279 125 E C -0.526 176.052 176.600 -0.037 0.000 1.045 125 E CA -0.313 56.059 56.400 -0.046 0.000 0.833 125 E CB 0.724 30.401 29.700 -0.038 0.000 1.077 125 E HN 0.600 nan 8.360 nan 0.000 0.397 135 N N 0.000 118.699 118.700 -0.002 0.000 1.763 135 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 135 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 135 N CB 0.000 38.485 38.487 -0.003 0.000 1.341 135 N HN 0.000 nan 8.380 nan 0.000 0.667