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 2cjt_1_C DATA FIRST_RESID 2 DATA SEQUENCE SLLCVGVKKA KFDGAQEKFN TYVTLKVQNV KSTTIAVRGS QPSWEQDFMF DATA SEQUENCE EINRLDLGLT VEVWNKGLIW DTMVGTVWIP LRTIRQSNEE GPGEWLTLDS DATA SEQUENCE QAIMADSEIC GTKDPTFHRI LLDAHFE 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.771 174.600 0.285 0.000 1.055 2 S CA 0.000 58.293 58.200 0.156 0.000 1.107 2 S CB 0.000 63.224 63.200 0.040 0.000 0.593 3 L N 3.234 124.632 121.223 0.291 0.000 2.259 3 L HA 0.644 4.971 4.340 -0.021 0.000 0.288 3 L C -0.853 176.048 176.870 0.051 0.000 1.051 3 L CA -0.484 54.454 54.840 0.164 0.000 0.824 3 L CB 0.548 42.656 42.059 0.081 0.000 1.206 3 L HN 0.658 nan 8.230 nan 0.000 0.429 4 L N 6.073 127.221 121.223 -0.126 0.000 2.290 4 L HA 0.442 4.770 4.340 -0.021 0.000 0.284 4 L C -0.791 175.897 176.870 -0.303 0.000 1.078 4 L CA 0.304 54.807 54.840 -0.563 0.000 0.815 4 L CB 0.632 42.400 42.059 -0.485 0.000 1.162 4 L HN 0.718 nan 8.230 nan 0.000 0.435 5 C N 4.772 123.787 119.300 -0.475 0.000 2.351 5 C HA 0.736 5.183 4.460 -0.021 0.000 0.326 5 C C -0.275 174.552 174.990 -0.272 0.000 1.272 5 C CA -0.947 57.835 59.018 -0.393 0.000 1.650 5 C CB 0.979 28.289 27.740 -0.717 0.000 2.257 5 C HN 0.606 nan 8.230 nan 0.000 0.505 6 V N 2.640 122.530 119.914 -0.040 0.000 2.483 6 V HA 0.697 4.805 4.120 -0.021 0.000 0.297 6 V C 0.457 176.636 176.094 0.142 0.000 1.027 6 V CA -0.182 62.152 62.300 0.056 0.000 0.855 6 V CB 1.713 33.613 31.823 0.128 0.000 0.995 6 V HN 1.077 nan 8.190 nan 0.000 0.424 7 G N 3.457 112.314 108.800 0.095 0.000 2.428 7 G HA2 0.512 4.460 3.960 -0.021 0.000 0.320 7 G HA3 0.512 4.460 3.960 -0.021 0.000 0.320 7 G C -0.550 174.412 174.900 0.102 0.000 1.098 7 G CA -0.347 44.814 45.100 0.101 0.000 0.984 7 G HN 0.551 nan 8.290 nan 0.000 0.444 8 V N 4.092 124.113 119.914 0.178 0.000 2.356 8 V HA 0.123 4.230 4.120 -0.021 0.000 0.258 8 V C 0.939 177.161 176.094 0.212 0.000 1.065 8 V CA -0.097 62.300 62.300 0.161 0.000 0.935 8 V CB 0.626 32.547 31.823 0.163 0.000 1.061 8 V HN 0.799 nan 8.190 nan 0.000 0.484 9 K N 4.042 124.524 120.400 0.136 0.000 2.057 9 K HA 0.202 4.509 4.320 -0.021 0.000 0.209 9 K C 0.455 177.158 176.600 0.172 0.000 1.028 9 K CA 0.678 57.020 56.287 0.091 0.000 0.950 9 K CB 0.218 32.678 32.500 -0.066 0.000 0.784 9 K HN 0.739 nan 8.250 nan 0.000 0.448 10 K N -1.085 119.386 120.400 0.118 0.000 2.617 10 K HA 0.665 4.972 4.320 -0.021 0.000 0.293 10 K C -1.824 174.828 176.600 0.087 0.000 1.034 10 K CA -1.092 55.208 56.287 0.022 0.000 0.884 10 K CB 1.765 34.206 32.500 -0.098 0.000 1.541 10 K HN 0.084 nan 8.250 nan 0.000 0.409 11 A N 0.475 123.265 122.820 -0.050 0.000 2.532 11 A HA 0.779 5.086 4.320 -0.021 0.000 0.290 11 A C -1.729 175.697 177.584 -0.264 0.000 1.143 11 A CA -0.662 51.338 52.037 -0.062 0.000 0.728 11 A CB 2.031 20.914 19.000 -0.195 0.000 1.317 11 A HN 0.610 nan 8.150 nan 0.000 0.414 12 K N 0.646 120.903 120.400 -0.240 0.000 2.613 12 K HA 0.639 4.946 4.320 -0.021 0.000 0.248 12 K C -2.097 174.353 176.600 -0.250 0.000 0.959 12 K CA -0.289 55.816 56.287 -0.303 0.000 0.855 12 K CB 0.323 32.706 32.500 -0.195 0.000 1.143 12 K HN 0.380 nan 8.250 nan 0.000 0.437 13 F N 1.308 121.197 119.950 -0.103 0.000 2.425 13 F HA 0.312 4.823 4.527 -0.027 0.000 0.331 13 F C 0.402 176.270 175.800 0.112 0.000 1.085 13 F CA -1.292 56.654 58.000 -0.090 0.000 1.028 13 F CB 1.264 39.698 39.000 -0.944 0.000 1.177 13 F HN 0.502 nan 8.300 nan 0.000 0.487 14 D N 1.036 121.792 120.400 0.594 0.000 2.365 14 D HA 0.519 5.147 4.640 -0.021 0.000 0.237 14 D C 0.102 176.679 176.300 0.462 0.000 1.190 14 D CA 0.634 54.839 54.000 0.343 0.000 0.867 14 D CB 0.152 41.062 40.800 0.183 0.000 1.050 14 D HN 0.837 nan 8.370 nan 0.000 0.491 15 G N 1.681 110.706 108.800 0.376 0.000 2.361 15 G HA2 0.453 4.400 3.960 -0.021 0.000 0.305 15 G HA3 0.453 4.400 3.960 -0.021 0.000 0.305 15 G C -1.066 174.064 174.900 0.382 0.000 1.367 15 G CA -0.420 44.924 45.100 0.406 0.000 0.951 15 G HN 0.594 nan 8.290 nan 0.000 0.615 16 A N -0.254 122.714 122.820 0.246 0.000 2.425 16 A HA 0.545 4.853 4.320 -0.021 0.000 0.249 16 A C 1.560 179.295 177.584 0.252 0.000 1.084 16 A CA 0.925 53.067 52.037 0.175 0.000 0.781 16 A CB 0.462 19.507 19.000 0.075 0.000 1.019 16 A HN 1.326 nan 8.150 nan 0.000 0.490 17 Q N 1.847 121.779 119.800 0.219 0.000 2.167 17 Q HA -0.201 4.127 4.340 -0.021 0.000 0.202 17 Q C 1.214 177.338 176.000 0.207 0.000 0.970 17 Q CA 1.479 57.443 55.803 0.269 0.000 0.855 17 Q CB -0.287 28.548 28.738 0.161 0.000 0.911 17 Q HN 0.871 nan 8.270 nan 0.000 0.438 18 E N 1.981 122.240 120.200 0.098 0.000 2.401 18 E HA -0.168 4.169 4.350 -0.021 0.000 0.199 18 E C 1.134 177.715 176.600 -0.032 0.000 1.023 18 E CA 0.828 57.252 56.400 0.040 0.000 0.859 18 E CB -0.121 29.589 29.700 0.016 0.000 0.780 18 E HN 0.508 nan 8.360 nan 0.000 0.523 19 K N 0.086 120.407 120.400 -0.133 0.000 2.418 19 K HA 0.108 4.415 4.320 -0.021 0.000 0.195 19 K C -0.184 176.079 176.600 -0.562 0.000 1.035 19 K CA 0.273 56.304 56.287 -0.427 0.000 1.003 19 K CB 0.110 32.181 32.500 -0.714 0.000 0.793 19 K HN 0.065 nan 8.250 nan 0.000 0.494 20 F N 0.711 120.677 119.950 0.027 0.000 2.529 20 F HA 0.298 4.811 4.527 -0.023 0.000 0.320 20 F C -0.137 175.710 175.800 0.080 0.000 1.118 20 F CA -1.380 56.635 58.000 0.026 0.000 0.915 20 F CB 1.377 40.424 39.000 0.079 0.000 1.161 20 F HN -0.197 nan 8.300 nan 0.000 0.445 21 N N 1.760 120.617 118.700 0.263 0.000 2.640 21 N HA 0.286 5.014 4.740 -0.021 0.000 0.262 21 N C -1.272 174.424 175.510 0.310 0.000 1.174 21 N CA -0.319 52.880 53.050 0.248 0.000 0.791 21 N CB 1.015 39.601 38.487 0.165 0.000 1.279 21 N HN 0.659 nan 8.380 nan 0.000 0.535 22 T N -0.138 114.664 114.554 0.413 0.000 2.912 22 T HA 0.721 5.058 4.350 -0.021 0.000 0.288 22 T C -0.520 174.589 174.700 0.681 0.000 1.030 22 T CA -0.596 61.777 62.100 0.456 0.000 1.020 22 T CB 1.280 70.440 68.868 0.487 0.000 1.056 22 T HN 0.305 nan 8.240 nan 0.000 0.480 23 Y N -0.620 119.924 120.300 0.406 0.000 2.605 23 Y HA 0.819 5.358 4.550 -0.017 0.000 0.343 23 Y C -1.590 174.288 175.900 -0.038 0.000 1.036 23 Y CA -1.749 56.462 58.100 0.185 0.000 1.065 23 Y CB 1.018 39.571 38.460 0.156 0.000 1.288 23 Y HN 0.520 nan 8.280 nan 0.000 0.481 24 V N 1.973 121.780 119.914 -0.178 0.000 2.448 24 V HA 0.549 4.656 4.120 -0.021 0.000 0.295 24 V C -0.231 175.858 176.094 -0.007 0.000 1.025 24 V CA -0.406 61.748 62.300 -0.244 0.000 0.859 24 V CB 1.456 32.919 31.823 -0.599 0.000 0.988 24 V HN 0.990 nan 8.190 nan 0.000 0.431 25 T N 3.768 118.377 114.554 0.092 0.000 2.824 25 T HA 0.776 5.113 4.350 -0.021 0.000 0.280 25 T C -0.752 173.910 174.700 -0.062 0.000 0.995 25 T CA -0.600 61.544 62.100 0.073 0.000 1.009 25 T CB 1.089 70.095 68.868 0.230 0.000 0.955 25 T HN 0.388 nan 8.240 nan 0.000 0.452 26 L N 2.998 124.120 121.223 -0.167 0.000 2.333 26 L HA 0.571 4.898 4.340 -0.021 0.000 0.280 26 L C 0.036 176.774 176.870 -0.221 0.000 1.004 26 L CA -0.876 53.822 54.840 -0.237 0.000 0.820 26 L CB 1.748 43.593 42.059 -0.356 0.000 1.247 26 L HN 0.653 nan 8.230 nan 0.000 0.416 27 K N 3.089 123.363 120.400 -0.211 0.000 2.376 27 K HA 0.714 5.022 4.320 -0.021 0.000 0.257 27 K C -1.404 175.031 176.600 -0.274 0.000 0.939 27 K CA -0.616 55.556 56.287 -0.192 0.000 0.809 27 K CB 3.214 35.683 32.500 -0.051 0.000 1.121 27 K HN 0.216 nan 8.250 nan 0.000 0.425 28 V N 3.856 123.562 119.914 -0.348 0.000 2.808 28 V HA 0.169 4.277 4.120 -0.021 0.000 0.308 28 V C -0.221 175.792 176.094 -0.135 0.000 1.099 28 V CA -0.170 61.960 62.300 -0.283 0.000 0.920 28 V CB 1.554 33.082 31.823 -0.492 0.000 1.014 28 V HN 1.034 nan 8.190 nan 0.000 0.425 29 Q N 3.082 122.854 119.800 -0.047 0.000 2.049 29 Q HA -0.298 4.030 4.340 -0.021 0.000 0.409 29 Q C 0.301 176.301 176.000 -0.001 0.000 0.726 29 Q CA 2.156 57.958 55.803 -0.001 0.000 0.896 29 Q CB -0.827 27.919 28.738 0.012 0.000 3.134 29 Q HN 1.059 nan 8.270 nan 0.000 0.836 30 N N 0.460 119.167 118.700 0.011 0.000 2.321 30 N HA 0.236 4.963 4.740 -0.021 0.000 0.242 30 N C -0.255 175.268 175.510 0.022 0.000 1.141 30 N CA 0.719 53.778 53.050 0.016 0.000 0.864 30 N CB 0.480 38.980 38.487 0.022 0.000 1.100 30 N HN 0.338 nan 8.380 nan 0.000 0.510 31 V N -3.259 116.665 119.914 0.016 0.000 3.074 31 V HA 0.742 4.849 4.120 -0.021 0.000 0.314 31 V C -0.803 175.306 176.094 0.025 0.000 1.117 31 V CA -1.070 61.260 62.300 0.051 0.000 1.014 31 V CB 2.255 34.153 31.823 0.125 0.000 1.057 31 V HN 0.157 nan 8.190 nan 0.000 0.438 32 K N 1.172 121.620 120.400 0.080 0.000 2.543 32 K HA 0.737 5.044 4.320 -0.021 0.000 0.255 32 K C -1.387 175.289 176.600 0.126 0.000 0.934 32 K CA -0.266 56.057 56.287 0.059 0.000 0.810 32 K CB 2.420 34.934 32.500 0.024 0.000 1.315 32 K HN 0.979 nan 8.250 nan 0.000 0.433 33 S N 0.768 116.542 115.700 0.123 0.000 2.599 33 S HA 0.616 5.073 4.470 -0.021 0.000 0.287 33 S C -1.289 173.294 174.600 -0.029 0.000 1.105 33 S CA -0.732 57.535 58.200 0.111 0.000 0.899 33 S CB 1.915 65.252 63.200 0.229 0.000 1.100 33 S HN 0.724 nan 8.310 nan 0.000 0.482 34 T N -0.748 113.856 114.554 0.082 0.000 2.912 34 T HA 0.679 5.016 4.350 -0.021 0.000 0.299 34 T C 0.023 174.852 174.700 0.215 0.000 1.052 34 T CA -0.662 61.480 62.100 0.070 0.000 0.996 34 T CB 1.200 70.078 68.868 0.017 0.000 1.070 34 T HN 0.673 nan 8.240 nan 0.000 0.465 35 T N 1.381 116.053 114.554 0.197 0.000 2.754 35 T HA 0.526 4.863 4.350 -0.021 0.000 0.286 35 T C 1.116 175.916 174.700 0.167 0.000 0.997 35 T CA -0.701 61.527 62.100 0.214 0.000 0.982 35 T CB -0.097 68.740 68.868 -0.052 0.000 1.027 35 T HN 1.029 nan 8.240 nan 0.000 0.529 36 I N -0.626 120.078 120.570 0.224 0.000 3.138 36 I HA 0.586 4.743 4.170 -0.021 0.000 0.288 36 I C 0.390 176.751 176.117 0.406 0.000 1.148 36 I CA -1.176 60.263 61.300 0.231 0.000 1.315 36 I CB 0.035 38.155 38.000 0.201 0.000 1.426 36 I HN 0.808 nan 8.210 nan 0.000 0.615 37 A N 4.367 127.392 122.820 0.342 0.000 2.331 37 A HA 0.668 4.975 4.320 -0.021 0.000 0.283 37 A C -0.372 177.425 177.584 0.355 0.000 1.142 37 A CA -0.449 51.856 52.037 0.447 0.000 0.812 37 A CB 0.732 19.939 19.000 0.345 0.000 1.074 37 A HN 0.592 nan 8.150 nan 0.000 0.497 38 V N 3.458 123.594 119.914 0.369 0.000 2.709 38 V HA 0.394 4.502 4.120 -0.021 0.000 0.308 38 V C 0.096 176.262 176.094 0.120 0.000 1.062 38 V CA -0.746 61.629 62.300 0.125 0.000 0.901 38 V CB 1.890 33.602 31.823 -0.185 0.000 1.003 38 V HN 1.032 nan 8.190 nan 0.000 0.425 39 R N 2.039 122.589 120.500 0.082 0.000 2.531 39 R HA 0.736 5.064 4.340 -0.021 0.000 0.273 39 R C 0.480 176.837 176.300 0.094 0.000 1.070 39 R CA 0.409 56.578 56.100 0.115 0.000 1.112 39 R CB 1.274 31.626 30.300 0.087 0.000 1.049 39 R HN 1.197 nan 8.270 nan 0.000 0.508 40 G N -0.235 108.676 108.800 0.185 0.000 2.479 40 G HA2 -0.221 3.726 3.960 -0.021 0.000 0.686 40 G HA3 -0.221 3.726 3.960 -0.021 0.000 0.686 40 G C 0.213 175.254 174.900 0.235 0.000 1.295 40 G CA -0.233 44.971 45.100 0.173 0.000 0.922 40 G HN 0.565 nan 8.290 nan 0.000 0.582 41 S N -1.323 114.488 115.700 0.185 0.000 2.562 41 S HA 0.192 4.650 4.470 -0.021 0.000 0.221 41 S C 0.910 175.383 174.600 -0.212 0.000 0.975 41 S CA 1.452 59.708 58.200 0.094 0.000 0.918 41 S CB 0.268 63.567 63.200 0.165 0.000 0.772 41 S HN 0.666 nan 8.310 nan 0.000 0.531 42 Q N 2.008 121.688 119.800 -0.199 0.000 3.048 42 Q HA 0.308 4.635 4.340 -0.021 0.000 0.337 42 Q C -2.838 172.979 176.000 -0.305 0.000 0.845 42 Q CA -1.549 54.088 55.803 -0.276 0.000 0.942 42 Q CB 1.631 30.284 28.738 -0.143 0.000 1.454 42 Q HN 0.419 nan 8.270 nan 0.000 0.392 43 P HA 0.032 nan 4.420 nan 0.000 0.271 43 P C -0.416 176.414 177.300 -0.783 0.000 1.216 43 P CA 0.075 62.810 63.100 -0.609 0.000 0.776 43 P CB 1.505 32.732 31.700 -0.787 0.000 0.881 44 S N 2.522 117.844 115.700 -0.630 0.000 2.498 44 S HA 0.408 4.865 4.470 -0.021 0.000 0.317 44 S C 0.307 174.642 174.600 -0.441 0.000 1.090 44 S CA -0.749 57.189 58.200 -0.437 0.000 1.089 44 S CB 0.170 63.249 63.200 -0.200 0.000 0.997 44 S HN 0.443 nan 8.310 nan 0.000 0.470 45 W N 1.504 122.821 121.300 0.028 0.000 2.699 45 W HA 0.227 4.873 4.660 -0.023 0.000 0.267 45 W C 0.273 176.805 176.519 0.022 0.000 1.182 45 W CA -0.153 57.222 57.345 0.049 0.000 1.453 45 W CB -0.409 29.110 29.460 0.098 0.000 1.054 45 W HN 0.617 nan 8.180 nan 0.000 0.595 46 E N 1.332 121.680 120.200 0.246 0.000 2.183 46 E HA -0.257 4.080 4.350 -0.021 0.000 0.196 46 E C -0.192 176.464 176.600 0.092 0.000 1.364 46 E CA 1.012 57.485 56.400 0.122 0.000 0.700 46 E CB -1.716 28.015 29.700 0.052 0.000 1.106 46 E HN 0.483 nan 8.360 nan 0.000 0.347 47 Q N 0.921 120.793 119.800 0.119 0.000 2.340 47 Q HA 0.260 4.587 4.340 -0.021 0.000 0.268 47 Q C -1.028 174.896 176.000 -0.125 0.000 1.031 47 Q CA -0.723 55.050 55.803 -0.050 0.000 0.804 47 Q CB 1.258 29.957 28.738 -0.065 0.000 1.286 47 Q HN -0.053 nan 8.270 nan 0.000 0.448 48 D N 3.482 123.720 120.400 -0.271 0.000 2.168 48 D HA 0.395 5.022 4.640 -0.021 0.000 0.246 48 D C -0.972 175.052 176.300 -0.460 0.000 1.050 48 D CA 0.116 53.998 54.000 -0.196 0.000 0.857 48 D CB 0.927 41.656 40.800 -0.119 0.000 1.169 48 D HN 0.349 nan 8.370 nan 0.000 0.453 49 F N 0.662 120.540 119.950 -0.119 0.000 2.577 49 F HA 0.531 5.047 4.527 -0.018 0.000 0.318 49 F C 0.319 175.907 175.800 -0.353 0.000 1.065 49 F CA -0.868 56.978 58.000 -0.257 0.000 0.929 49 F CB 1.678 40.551 39.000 -0.212 0.000 1.237 49 F HN -0.070 nan 8.300 nan 0.000 0.468 50 M N 2.441 121.812 119.600 -0.383 0.000 2.393 50 M HA 0.546 5.013 4.480 -0.021 0.000 0.299 50 M C -1.796 174.120 176.300 -0.639 0.000 1.103 50 M CA -0.394 54.691 55.300 -0.358 0.000 0.910 50 M CB 2.499 34.978 32.600 -0.202 0.000 1.659 50 M HN 0.390 nan 8.290 nan 0.000 0.445 51 F N 0.397 120.327 119.950 -0.033 0.000 2.556 51 F HA 0.425 4.941 4.527 -0.018 0.000 0.314 51 F C 0.160 175.961 175.800 0.000 0.000 1.106 51 F CA -0.927 57.064 58.000 -0.016 0.000 0.911 51 F CB 1.558 40.537 39.000 -0.035 0.000 1.190 51 F HN 0.360 nan 8.300 nan 0.000 0.448 52 E N 3.462 123.775 120.200 0.188 0.000 2.223 52 E HA 0.319 4.657 4.350 -0.021 0.000 0.282 52 E C -0.591 176.104 176.600 0.158 0.000 1.046 52 E CA -0.181 56.305 56.400 0.143 0.000 0.857 52 E CB 1.036 30.793 29.700 0.095 0.000 1.055 52 E HN 0.307 nan 8.360 nan 0.000 0.409 53 I N 3.741 124.415 120.570 0.173 0.000 2.378 53 I HA 0.142 4.299 4.170 -0.021 0.000 0.291 53 I C 0.778 176.958 176.117 0.106 0.000 0.992 53 I CA -0.604 60.793 61.300 0.162 0.000 1.154 53 I CB 1.188 39.356 38.000 0.281 0.000 1.315 53 I HN 0.372 nan 8.210 nan 0.000 0.448 54 N N 4.411 123.154 118.700 0.072 0.000 2.170 54 N HA 0.085 4.812 4.740 -0.021 0.000 0.222 54 N C 0.019 175.548 175.510 0.031 0.000 1.218 54 N CA -0.254 52.822 53.050 0.043 0.000 0.889 54 N CB 0.574 39.083 38.487 0.036 0.000 1.083 54 N HN 0.268 nan 8.380 nan 0.000 0.520 55 R N 1.048 121.572 120.500 0.041 0.000 2.443 55 R HA 0.329 4.656 4.340 -0.021 0.000 0.287 55 R C 0.341 176.662 176.300 0.034 0.000 1.425 55 R CA -0.304 55.816 56.100 0.034 0.000 1.300 55 R CB 0.443 30.768 30.300 0.041 0.000 1.129 55 R HN 0.189 nan 8.270 nan 0.000 0.577 56 L N 0.938 122.163 121.223 0.004 0.000 2.465 56 L HA -0.134 4.194 4.340 -0.021 0.000 0.224 56 L C 1.736 178.603 176.870 -0.005 0.000 1.145 56 L CA 1.063 55.889 54.840 -0.023 0.000 0.834 56 L CB -0.038 41.958 42.059 -0.105 0.000 0.944 56 L HN 0.436 nan 8.230 nan 0.000 0.451 57 D N -0.210 120.201 120.400 0.017 0.000 2.323 57 D HA -0.048 4.579 4.640 -0.021 0.000 0.209 57 D C 1.137 177.485 176.300 0.081 0.000 0.973 57 D CA 0.370 54.394 54.000 0.039 0.000 0.874 57 D CB 0.161 40.986 40.800 0.042 0.000 0.930 57 D HN 0.281 nan 8.370 nan 0.000 0.521 58 L N -0.264 121.009 121.223 0.084 0.000 2.985 58 L HA 0.609 4.937 4.340 -0.021 0.000 0.201 58 L C 1.140 178.026 176.870 0.027 0.000 1.291 58 L CA -0.575 54.359 54.840 0.157 0.000 1.141 58 L CB 0.369 42.515 42.059 0.145 0.000 2.131 58 L HN 0.049 nan 8.230 nan 0.000 0.538 59 G N -0.493 108.320 108.800 0.022 0.000 2.695 59 G HA2 0.533 4.480 3.960 -0.021 0.000 0.290 59 G HA3 0.533 4.480 3.960 -0.021 0.000 0.290 59 G C -2.179 172.542 174.900 -0.299 0.000 1.410 59 G CA -0.516 44.290 45.100 -0.490 0.000 0.844 59 G HN 0.252 nan 8.290 nan 0.000 0.478 60 L N 0.824 121.776 121.223 -0.452 0.000 2.264 60 L HA 0.657 4.984 4.340 -0.021 0.000 0.289 60 L C 0.196 176.952 176.870 -0.191 0.000 1.044 60 L CA -0.179 54.486 54.840 -0.292 0.000 0.807 60 L CB 1.232 43.117 42.059 -0.292 0.000 1.192 60 L HN 0.392 nan 8.230 nan 0.000 0.425 61 T N 4.848 119.389 114.554 -0.021 0.000 2.771 61 T HA 0.525 4.863 4.350 -0.021 0.000 0.291 61 T C -0.398 174.294 174.700 -0.014 0.000 0.954 61 T CA -0.312 61.846 62.100 0.097 0.000 1.045 61 T CB 1.061 70.023 68.868 0.156 0.000 0.917 61 T HN 0.379 nan 8.240 nan 0.000 0.484 62 V N 4.334 124.246 119.914 -0.003 0.000 2.448 62 V HA 0.444 4.551 4.120 -0.021 0.000 0.295 62 V C -0.072 176.010 176.094 -0.020 0.000 1.025 62 V CA -0.779 61.497 62.300 -0.040 0.000 0.859 62 V CB 1.604 33.395 31.823 -0.053 0.000 0.988 62 V HN 0.857 nan 8.190 nan 0.000 0.431 63 E N 3.070 123.259 120.200 -0.019 0.000 2.248 63 E HA 0.625 4.963 4.350 -0.021 0.000 0.267 63 E C -1.480 175.044 176.600 -0.125 0.000 0.877 63 E CA -0.740 55.610 56.400 -0.083 0.000 0.759 63 E CB 2.887 32.606 29.700 0.033 0.000 1.182 63 E HN 0.427 nan 8.360 nan 0.000 0.418 64 V N 2.732 122.494 119.914 -0.254 0.000 2.398 64 V HA 0.360 4.468 4.120 -0.021 0.000 0.286 64 V C -1.015 174.813 176.094 -0.443 0.000 1.026 64 V CA -0.689 61.480 62.300 -0.217 0.000 0.868 64 V CB 0.389 32.195 31.823 -0.029 0.000 0.982 64 V HN 0.606 nan 8.190 nan 0.000 0.443 65 W N 2.724 123.757 121.300 -0.445 0.000 2.632 65 W HA 0.503 5.159 4.660 -0.006 0.000 0.328 65 W C 0.116 176.382 176.519 -0.422 0.000 1.044 65 W CA -0.507 56.531 57.345 -0.511 0.000 1.225 65 W CB 1.358 30.311 29.460 -0.845 0.000 1.396 65 W HN 0.388 nan 8.180 nan 0.000 0.499 66 N N 3.182 121.911 118.700 0.049 0.000 2.414 66 N HA 0.123 4.851 4.740 -0.021 0.000 0.256 66 N C -0.690 174.909 175.510 0.148 0.000 1.029 66 N CA -0.446 52.654 53.050 0.083 0.000 0.948 66 N CB 0.766 39.272 38.487 0.032 0.000 1.102 66 N HN 0.370 nan 8.380 nan 0.000 0.496 67 K N 1.892 122.410 120.400 0.197 0.000 2.339 67 K HA 0.449 4.756 4.320 -0.021 0.000 0.286 67 K C 0.095 176.721 176.600 0.043 0.000 1.050 67 K CA -0.397 56.021 56.287 0.218 0.000 0.956 67 K CB 0.293 32.969 32.500 0.294 0.000 0.990 67 K HN 0.631 nan 8.250 nan 0.000 0.475 68 G N 2.637 111.406 108.800 -0.053 0.000 2.714 68 G HA2 0.293 4.240 3.960 -0.021 0.000 0.292 68 G HA3 0.293 4.240 3.960 -0.021 0.000 0.292 68 G C 0.512 175.302 174.900 -0.183 0.000 1.308 68 G CA -0.798 44.168 45.100 -0.224 0.000 0.964 68 G HN 0.632 nan 8.290 nan 0.000 0.484 69 L N -0.218 120.868 121.223 -0.229 0.000 2.093 69 L HA 0.005 4.332 4.340 -0.021 0.000 0.208 69 L C 1.993 178.803 176.870 -0.100 0.000 1.085 69 L CA 0.803 55.559 54.840 -0.141 0.000 0.755 69 L CB -0.228 41.755 42.059 -0.125 0.000 0.904 69 L HN 0.387 nan 8.230 nan 0.000 0.435 70 I N -2.324 118.154 120.570 -0.153 0.000 3.565 70 I HA 0.044 4.201 4.170 -0.021 0.000 0.287 70 I C 0.476 176.716 176.117 0.205 0.000 1.193 70 I CA 0.541 61.876 61.300 0.060 0.000 1.402 70 I CB -0.188 37.940 38.000 0.213 0.000 1.284 70 I HN 0.262 nan 8.210 nan 0.000 0.454 71 W N 0.925 122.247 121.300 0.037 0.000 3.031 71 W HA 0.672 5.318 4.660 -0.024 0.000 0.337 71 W C -1.630 174.939 176.519 0.084 0.000 1.187 71 W CA -0.909 56.465 57.345 0.048 0.000 1.166 71 W CB 0.368 29.861 29.460 0.055 0.000 1.437 71 W HN -0.273 nan 8.180 nan 0.000 0.551 72 D N 1.086 121.654 120.400 0.281 0.000 2.198 72 D HA 0.524 5.152 4.640 -0.021 0.000 0.247 72 D C -0.754 175.898 176.300 0.586 0.000 1.010 72 D CA -0.403 53.773 54.000 0.294 0.000 0.880 72 D CB 2.072 43.019 40.800 0.245 0.000 1.209 72 D HN 0.340 nan 8.370 nan 0.000 0.451 73 T N 1.228 116.088 114.554 0.510 0.000 2.807 73 T HA 0.348 4.685 4.350 -0.021 0.000 0.279 73 T C 0.187 174.977 174.700 0.150 0.000 0.993 73 T CA -0.601 61.742 62.100 0.405 0.000 0.970 73 T CB 1.176 70.204 68.868 0.265 0.000 0.950 73 T HN 0.195 nan 8.240 nan 0.000 0.441 74 M N 3.990 123.432 119.600 -0.264 0.000 2.188 74 M HA 0.194 4.661 4.480 -0.021 0.000 0.354 74 M C 0.742 176.798 176.300 -0.407 0.000 1.342 74 M CA -0.047 54.741 55.300 -0.853 0.000 1.117 74 M CB 0.542 32.401 32.600 -1.235 0.000 1.670 74 M HN 0.491 nan 8.290 nan 0.000 0.466 75 V N 4.015 123.690 119.914 -0.398 0.000 2.446 75 V HA 0.265 4.373 4.120 -0.021 0.000 0.244 75 V C 1.070 177.078 176.094 -0.144 0.000 1.039 75 V CA 1.351 63.492 62.300 -0.266 0.000 1.045 75 V CB -0.417 31.148 31.823 -0.430 0.000 0.681 75 V HN 1.047 nan 8.190 nan 0.000 0.459 76 G N -1.607 107.066 108.800 -0.212 0.000 2.320 76 G HA2 0.463 4.411 3.960 -0.021 0.000 0.296 76 G HA3 0.463 4.411 3.960 -0.021 0.000 0.296 76 G C -1.179 173.632 174.900 -0.148 0.000 1.306 76 G CA 0.320 45.344 45.100 -0.125 0.000 0.836 76 G HN 0.085 nan 8.290 nan 0.000 0.517 77 T N -1.535 112.974 114.554 -0.074 0.000 2.894 77 T HA 0.758 5.096 4.350 -0.021 0.000 0.309 77 T C -1.025 173.686 174.700 0.018 0.000 1.208 77 T CA 0.275 62.346 62.100 -0.048 0.000 1.016 77 T CB 1.441 70.269 68.868 -0.067 0.000 1.192 77 T HN 2.002 nan 8.240 nan 0.000 0.491 78 V N 1.136 121.079 119.914 0.048 0.000 3.078 78 V HA 0.925 5.032 4.120 -0.021 0.000 0.311 78 V C -1.736 174.454 176.094 0.161 0.000 1.138 78 V CA -1.177 61.180 62.300 0.094 0.000 1.007 78 V CB 2.038 33.901 31.823 0.067 0.000 1.045 78 V HN 0.996 nan 8.190 nan 0.000 0.432 79 W N 3.883 125.169 121.300 -0.023 0.000 2.475 79 W HA 0.833 5.471 4.660 -0.035 0.000 0.320 79 W C -1.278 175.230 176.519 -0.017 0.000 1.022 79 W CA -1.036 56.293 57.345 -0.026 0.000 1.240 79 W CB 1.520 30.966 29.460 -0.023 0.000 1.328 79 W HN 0.666 nan 8.180 nan 0.000 0.439 80 I N 9.253 129.524 120.570 -0.498 0.000 2.328 80 I HA 0.277 4.435 4.170 -0.021 0.000 0.287 80 I C -1.927 173.716 176.117 -0.790 0.000 1.012 80 I CA -2.197 58.822 61.300 -0.468 0.000 1.195 80 I CB 1.224 39.067 38.000 -0.262 0.000 1.350 80 I HN 0.157 nan 8.210 nan 0.000 0.464 81 P HA 0.130 nan 4.420 nan 0.000 0.271 81 P C 0.779 177.887 177.300 -0.320 0.000 1.220 81 P CA -0.186 62.482 63.100 -0.720 0.000 0.768 81 P CB 0.716 32.161 31.700 -0.425 0.000 0.848 82 L N 3.045 124.142 121.223 -0.210 0.000 2.265 82 L HA -0.170 4.157 4.340 -0.021 0.000 0.215 82 L C 2.429 179.337 176.870 0.064 0.000 1.117 82 L CA 1.288 56.135 54.840 0.011 0.000 0.782 82 L CB -0.694 41.437 42.059 0.120 0.000 0.914 82 L HN 0.459 nan 8.230 nan 0.000 0.441 83 R N 0.292 120.780 120.500 -0.020 0.000 2.193 83 R HA -0.131 4.196 4.340 -0.021 0.000 0.229 83 R C 1.831 178.132 176.300 0.001 0.000 1.110 83 R CA 1.665 57.755 56.100 -0.017 0.000 0.988 83 R CB -1.042 29.245 30.300 -0.021 0.000 0.871 83 R HN 0.383 nan 8.270 nan 0.000 0.458 84 T N -1.724 112.826 114.554 -0.007 0.000 3.107 84 T HA 0.280 4.617 4.350 -0.021 0.000 0.249 84 T C 0.817 175.540 174.700 0.039 0.000 1.096 84 T CA -0.243 61.859 62.100 0.003 0.000 1.012 84 T CB -0.072 68.781 68.868 -0.026 0.000 0.977 84 T HN 0.126 nan 8.240 nan 0.000 0.527 85 I N 1.901 122.530 120.570 0.098 0.000 2.365 85 I HA 0.413 4.571 4.170 -0.021 0.000 0.291 85 I C 0.538 176.792 176.117 0.229 0.000 1.004 85 I CA -1.008 60.385 61.300 0.155 0.000 1.311 85 I CB 1.273 39.375 38.000 0.170 0.000 1.401 85 I HN -0.037 nan 8.210 nan 0.000 0.491 86 R N 3.332 123.940 120.500 0.180 0.000 2.549 86 R HA 0.337 4.665 4.340 -0.021 0.000 0.267 86 R C -0.424 176.017 176.300 0.236 0.000 1.045 86 R CA -0.729 55.470 56.100 0.164 0.000 1.115 86 R CB 0.728 31.086 30.300 0.096 0.000 1.121 86 R HN 0.430 nan 8.270 nan 0.000 0.543 87 Q N 0.663 120.570 119.800 0.178 0.000 2.314 87 Q HA 0.287 4.614 4.340 -0.021 0.000 0.258 87 Q C -0.931 175.150 176.000 0.136 0.000 0.954 87 Q CA 0.515 56.432 55.803 0.190 0.000 0.890 87 Q CB 1.197 30.003 28.738 0.113 0.000 1.210 87 Q HN 0.487 nan 8.270 nan 0.000 0.410 88 S N 2.148 117.943 115.700 0.158 0.000 2.615 88 S HA 0.396 4.854 4.470 -0.021 0.000 0.269 88 S C -0.649 173.960 174.600 0.015 0.000 1.161 88 S CA -0.673 57.523 58.200 -0.006 0.000 0.817 88 S CB 0.920 63.989 63.200 -0.218 0.000 1.131 88 S HN 0.819 nan 8.310 nan 0.000 0.467 89 N N 0.339 118.998 118.700 -0.068 0.000 2.205 89 N HA 0.248 4.975 4.740 -0.021 0.000 0.201 89 N C -0.442 175.034 175.510 -0.058 0.000 1.128 89 N CA 0.012 53.056 53.050 -0.010 0.000 0.867 89 N CB 0.397 38.888 38.487 0.008 0.000 0.996 89 N HN 0.695 nan 8.380 nan 0.000 0.503 90 E N -0.859 119.184 120.200 -0.261 0.000 2.437 90 E HA 0.189 4.527 4.350 -0.021 0.000 0.280 90 E C -1.436 174.907 176.600 -0.429 0.000 1.044 90 E CA -0.886 55.382 56.400 -0.220 0.000 0.826 90 E CB 0.961 30.602 29.700 -0.099 0.000 1.358 90 E HN -0.123 nan 8.360 nan 0.000 0.459 91 E N 0.322 120.438 120.200 -0.141 0.000 2.360 91 E HA 0.320 4.658 4.350 -0.021 0.000 0.269 91 E C -0.184 176.365 176.600 -0.084 0.000 1.022 91 E CA 0.035 56.402 56.400 -0.054 0.000 0.887 91 E CB 0.771 30.502 29.700 0.051 0.000 0.990 91 E HN 0.563 nan 8.360 nan 0.000 0.426 92 G N 3.037 111.798 108.800 -0.066 0.000 2.557 92 G HA2 0.236 4.183 3.960 -0.021 0.000 0.302 92 G HA3 0.236 4.183 3.960 -0.021 0.000 0.302 92 G C -1.745 173.135 174.900 -0.033 0.000 1.311 92 G CA -0.847 44.223 45.100 -0.050 0.000 1.030 92 G HN 0.521 nan 8.290 nan 0.000 0.509 93 P HA 0.161 nan 4.420 nan 0.000 0.241 93 P C 0.867 178.122 177.300 -0.075 0.000 1.191 93 P CA 1.173 64.250 63.100 -0.039 0.000 0.771 93 P CB 0.198 31.886 31.700 -0.019 0.000 0.929 94 G N 0.148 108.905 108.800 -0.071 0.000 2.699 94 G HA2 -0.091 3.856 3.960 -0.021 0.000 0.686 94 G HA3 -0.091 3.856 3.960 -0.021 0.000 0.686 94 G C -1.256 173.567 174.900 -0.127 0.000 1.301 94 G CA -0.804 44.227 45.100 -0.116 0.000 0.816 94 G HN 0.114 nan 8.290 nan 0.000 0.595 95 E N -0.694 119.428 120.200 -0.129 0.000 2.212 95 E HA 0.455 4.792 4.350 -0.021 0.000 0.268 95 E C -0.661 175.871 176.600 -0.113 0.000 0.902 95 E CA -0.632 55.732 56.400 -0.060 0.000 0.779 95 E CB 1.470 31.176 29.700 0.010 0.000 1.172 95 E HN 0.475 nan 8.360 nan 0.000 0.409 96 W N 2.556 123.871 121.300 0.025 0.000 2.304 96 W HA 0.284 4.926 4.660 -0.029 0.000 0.313 96 W C -0.004 176.533 176.519 0.030 0.000 1.323 96 W CA -0.202 57.160 57.345 0.027 0.000 1.223 96 W CB 0.502 29.975 29.460 0.023 0.000 1.237 96 W HN 0.188 nan 8.180 nan 0.000 0.535 97 L N 3.611 125.004 121.223 0.283 0.000 2.362 97 L HA 0.419 4.746 4.340 -0.021 0.000 0.275 97 L C 0.228 177.220 176.870 0.204 0.000 0.998 97 L CA -0.933 54.019 54.840 0.187 0.000 0.820 97 L CB 1.739 43.863 42.059 0.108 0.000 1.270 97 L HN 0.203 nan 8.230 nan 0.000 0.415 98 T N 3.959 118.604 114.554 0.153 0.000 2.834 98 T HA 0.335 4.673 4.350 -0.021 0.000 0.298 98 T C 0.218 174.984 174.700 0.109 0.000 0.966 98 T CA -0.247 61.931 62.100 0.130 0.000 1.141 98 T CB 0.227 69.144 68.868 0.081 0.000 0.905 98 T HN 0.255 nan 8.240 nan 0.000 0.535 99 L N 3.942 125.244 121.223 0.132 0.000 2.367 99 L HA 0.291 4.618 4.340 -0.021 0.000 0.275 99 L C 0.545 177.444 176.870 0.049 0.000 1.129 99 L CA -0.538 54.364 54.840 0.102 0.000 0.839 99 L CB 0.427 42.575 42.059 0.148 0.000 1.133 99 L HN 0.545 nan 8.230 nan 0.000 0.453 100 D N 0.631 121.043 120.400 0.021 0.000 2.332 100 D HA 0.232 4.859 4.640 -0.021 0.000 0.252 100 D C 0.695 176.976 176.300 -0.032 0.000 1.050 100 D CA -0.375 53.618 54.000 -0.013 0.000 0.970 100 D CB 1.849 42.646 40.800 -0.005 0.000 1.141 100 D HN 0.370 nan 8.370 nan 0.000 0.485 101 S N -0.581 115.090 115.700 -0.048 0.000 2.425 101 S HA -0.031 4.426 4.470 -0.021 0.000 0.225 101 S C 0.557 175.116 174.600 -0.069 0.000 1.024 101 S CA 0.628 58.792 58.200 -0.059 0.000 0.951 101 S CB 0.045 63.209 63.200 -0.059 0.000 0.796 101 S HN 0.544 nan 8.310 nan 0.000 0.498 102 Q N -0.681 119.086 119.800 -0.056 0.000 2.462 102 Q HA 0.770 5.097 4.340 -0.021 0.000 0.285 102 Q C -1.375 174.596 176.000 -0.049 0.000 1.035 102 Q CA -1.164 54.606 55.803 -0.055 0.000 0.799 102 Q CB 1.668 30.377 28.738 -0.049 0.000 1.452 102 Q HN 0.058 nan 8.270 nan 0.000 0.404 103 A N 1.536 124.324 122.820 -0.052 0.000 2.386 103 A HA 0.531 4.839 4.320 -0.021 0.000 0.248 103 A C -0.283 177.247 177.584 -0.089 0.000 1.082 103 A CA -0.522 51.471 52.037 -0.073 0.000 0.789 103 A CB 0.069 19.022 19.000 -0.079 0.000 1.025 103 A HN 0.620 nan 8.150 nan 0.000 0.490 104 I N 2.408 122.903 120.570 -0.125 0.000 2.353 104 I HA 0.225 4.382 4.170 -0.021 0.000 0.293 104 I C -0.282 175.732 176.117 -0.172 0.000 0.992 104 I CA -0.246 60.977 61.300 -0.129 0.000 1.268 104 I CB 1.293 39.216 38.000 -0.127 0.000 1.387 104 I HN 0.479 nan 8.210 nan 0.000 0.478 105 M N 5.735 125.258 119.600 -0.129 0.000 2.149 105 M HA 0.442 4.909 4.480 -0.021 0.000 0.342 105 M C -0.249 175.983 176.300 -0.114 0.000 1.068 105 M CA -0.662 54.562 55.300 -0.126 0.000 0.991 105 M CB 1.203 33.753 32.600 -0.084 0.000 1.596 105 M HN 0.588 nan 8.290 nan 0.000 0.439 106 A N 3.001 125.742 122.820 -0.132 0.000 2.253 106 A HA 0.590 4.898 4.320 -0.021 0.000 0.316 106 A C -0.292 177.247 177.584 -0.075 0.000 1.327 106 A CA -0.446 51.532 52.037 -0.098 0.000 0.917 106 A CB -0.090 18.846 19.000 -0.107 0.000 1.162 106 A HN 0.906 nan 8.150 nan 0.000 0.535 107 D N 2.137 122.504 120.400 -0.054 0.000 2.697 107 D HA -0.174 4.453 4.640 -0.021 0.000 0.238 107 D C 0.771 177.047 176.300 -0.040 0.000 1.152 107 D CA 1.800 55.776 54.000 -0.040 0.000 0.666 107 D CB -1.798 38.983 40.800 -0.032 0.000 1.037 107 D HN 0.929 nan 8.370 nan 0.000 0.423 108 S N -2.712 112.961 115.700 -0.045 0.000 3.127 108 S HA -0.262 4.195 4.470 -0.021 0.000 0.281 108 S C 0.226 174.798 174.600 -0.047 0.000 1.293 108 S CA 1.314 59.490 58.200 -0.040 0.000 1.156 108 S CB -0.495 62.689 63.200 -0.026 0.000 1.389 108 S HN 0.541 nan 8.310 nan 0.000 0.672 109 E N 0.210 120.369 120.200 -0.069 0.000 2.222 109 E HA 0.517 4.854 4.350 -0.021 0.000 0.267 109 E C 0.062 176.562 176.600 -0.165 0.000 0.884 109 E CA -0.792 55.556 56.400 -0.087 0.000 0.764 109 E CB 1.696 31.358 29.700 -0.063 0.000 1.169 109 E HN 0.468 nan 8.360 nan 0.000 0.413 110 I N 2.391 122.837 120.570 -0.207 0.000 2.683 110 I HA -0.119 4.039 4.170 -0.021 0.000 0.286 110 I C 0.716 176.401 176.117 -0.721 0.000 1.175 110 I CA 0.210 61.276 61.300 -0.389 0.000 1.429 110 I CB 0.257 38.050 38.000 -0.345 0.000 1.371 110 I HN 0.660 nan 8.210 nan 0.000 0.569 111 C N 4.710 123.534 119.300 -0.794 0.000 3.386 111 C HA 0.833 5.280 4.460 -0.021 0.000 0.279 111 C C 0.480 174.890 174.990 -0.966 0.000 1.508 111 C CA 0.066 58.490 59.018 -0.990 0.000 1.801 111 C CB -1.129 26.350 27.740 -0.435 0.000 2.798 111 C HN 1.050 nan 8.230 nan 0.000 0.605 112 G N 0.806 109.126 108.800 -0.801 0.000 2.343 112 G HA2 0.522 4.470 3.960 -0.021 0.000 0.289 112 G HA3 0.522 4.470 3.960 -0.021 0.000 0.289 112 G C -0.935 173.896 174.900 -0.115 0.000 1.295 112 G CA 0.362 45.328 45.100 -0.224 0.000 0.869 112 G HN 1.039 nan 8.290 nan 0.000 0.522 113 T N -2.078 112.475 114.554 -0.001 0.000 2.883 113 T HA 0.843 5.180 4.350 -0.021 0.000 0.296 113 T C -0.648 174.045 174.700 -0.011 0.000 1.117 113 T CA -0.347 61.749 62.100 -0.007 0.000 1.006 113 T CB 2.462 71.350 68.868 0.034 0.000 1.191 113 T HN 1.336 nan 8.240 nan 0.000 0.508 114 K N -0.530 119.856 120.400 -0.024 0.000 2.509 114 K HA 0.660 4.967 4.320 -0.021 0.000 0.266 114 K C -1.760 174.817 176.600 -0.038 0.000 0.987 114 K CA -1.020 55.250 56.287 -0.028 0.000 0.868 114 K CB 1.213 33.693 32.500 -0.035 0.000 1.421 114 K HN 0.553 nan 8.250 nan 0.000 0.444 115 D N 0.132 120.504 120.400 -0.046 0.000 3.515 115 D HA -0.067 4.560 4.640 -0.021 0.000 0.247 115 D C -2.510 173.738 176.300 -0.088 0.000 1.084 115 D CA 0.128 54.088 54.000 -0.067 0.000 1.030 115 D CB -0.966 39.796 40.800 -0.064 0.000 0.946 115 D HN 0.446 nan 8.370 nan 0.000 0.420 116 P HA 0.023 nan 4.420 nan 0.000 0.265 116 P C 0.685 177.845 177.300 -0.233 0.000 1.187 116 P CA 0.213 63.237 63.100 -0.127 0.000 0.766 116 P CB 0.638 32.264 31.700 -0.123 0.000 0.820 117 T N -0.580 113.852 114.554 -0.204 0.000 2.852 117 T HA 0.351 4.688 4.350 -0.021 0.000 0.281 117 T C 0.505 174.970 174.700 -0.392 0.000 0.993 117 T CA -0.243 61.663 62.100 -0.324 0.000 0.933 117 T CB 0.268 69.059 68.868 -0.127 0.000 1.187 117 T HN 0.051 nan 8.240 nan 0.000 0.559 118 F N -0.169 119.619 119.950 -0.270 0.000 2.732 118 F HA 0.288 4.822 4.527 0.013 0.000 0.303 118 F C 1.113 176.816 175.800 -0.162 0.000 1.110 118 F CA -0.588 57.284 58.000 -0.213 0.000 1.355 118 F CB -0.505 38.371 39.000 -0.206 0.000 1.081 118 F HN 0.439 nan 8.300 nan 0.000 0.565 119 H N 0.856 120.055 119.070 0.214 0.000 2.472 119 H HA 0.652 5.195 4.556 -0.021 0.000 0.335 119 H C 0.226 175.669 175.328 0.191 0.000 1.136 119 H CA -0.415 55.772 56.048 0.232 0.000 1.264 119 H CB 1.041 30.979 29.762 0.293 0.000 1.486 119 H HN 0.057 nan 8.280 nan 0.000 0.517 120 R N 1.267 121.966 120.500 0.332 0.000 2.771 120 R HA 0.565 4.892 4.340 -0.021 0.000 0.274 120 R C -0.781 175.782 176.300 0.439 0.000 0.987 120 R CA -0.897 55.404 56.100 0.337 0.000 0.908 120 R CB 2.735 33.203 30.300 0.281 0.000 1.213 120 R HN 0.501 nan 8.270 nan 0.000 0.468 121 I N 1.801 122.616 120.570 0.409 0.000 2.646 121 I HA 0.358 4.516 4.170 -0.021 0.000 0.299 121 I C -1.431 174.672 176.117 -0.022 0.000 1.036 121 I CA -1.341 60.105 61.300 0.244 0.000 1.074 121 I CB 2.021 40.113 38.000 0.153 0.000 1.258 121 I HN 0.438 nan 8.210 nan 0.000 0.430 122 L N 8.057 129.009 121.223 -0.453 0.000 2.280 122 L HA 0.624 4.952 4.340 -0.021 0.000 0.287 122 L C -1.612 175.052 176.870 -0.342 0.000 1.023 122 L CA -0.126 54.200 54.840 -0.857 0.000 0.819 122 L CB 1.207 42.413 42.059 -1.422 0.000 1.212 122 L HN 0.605 nan 8.230 nan 0.000 0.420 123 L N 4.297 125.377 121.223 -0.239 0.000 2.401 123 L HA 0.606 4.933 4.340 -0.021 0.000 0.266 123 L C -1.430 175.388 176.870 -0.086 0.000 0.991 123 L CA -0.341 54.433 54.840 -0.110 0.000 0.818 123 L CB 2.158 44.176 42.059 -0.068 0.000 1.321 123 L HN 0.674 nan 8.230 nan 0.000 0.413 124 D N 3.166 123.545 120.400 -0.035 0.000 2.278 124 D HA 0.767 5.394 4.640 -0.021 0.000 0.245 124 D C -1.214 175.100 176.300 0.023 0.000 1.052 124 D CA -0.079 53.923 54.000 0.004 0.000 0.834 124 D CB 2.012 42.830 40.800 0.029 0.000 1.194 124 D HN 0.756 nan 8.370 nan 0.000 0.481 125 A N 3.513 126.346 122.820 0.022 0.000 2.414 125 A HA 0.754 5.061 4.320 -0.021 0.000 0.306 125 A C -1.273 176.340 177.584 0.048 0.000 1.054 125 A CA -0.688 51.333 52.037 -0.027 0.000 0.724 125 A CB 1.370 20.314 19.000 -0.093 0.000 1.267 125 A HN 0.763 nan 8.150 nan 0.000 0.418 126 H N -0.124 118.872 119.070 -0.124 0.000 3.064 126 H HA 0.601 5.144 4.556 -0.022 0.000 0.352 126 H C -2.167 173.055 175.328 -0.177 0.000 1.260 126 H CA -0.816 55.188 56.048 -0.073 0.000 1.160 126 H CB 0.731 30.487 29.762 -0.011 0.000 1.879 126 H HN 0.375 nan 8.280 nan 0.000 0.544 127 F N 1.021 121.011 119.950 0.067 0.000 2.379 127 F HA 0.386 4.899 4.527 -0.023 0.000 0.332 127 F C 0.853 176.717 175.800 0.108 0.000 1.096 127 F CA -0.095 57.916 58.000 0.019 0.000 1.105 127 F CB 1.604 40.619 39.000 0.026 0.000 1.189 127 F HN 0.536 nan 8.300 nan 0.000 0.515 128 E N 0.000 120.345 120.200 0.241 0.000 2.725 128 E HA 0.000 4.337 4.350 -0.021 0.000 0.291 128 E CA 0.000 56.517 56.400 0.196 0.000 0.976 128 E CB 0.000 29.782 29.700 0.136 0.000 0.812 128 E HN 0.000 nan 8.360 nan 0.000 0.440