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 1rlw_1_A DATA FIRST_RESID 16 DATA SEQUENCE SSHKFTVVVL RATKVTKGAF GDMLDTPDPY VELFISTTPD SRKRTRHFNN DATA SEQUENCE DINPVWNETF EFILDPNQEN VLEITLMDAN YVMDETLGTA TFTVSSMKVG DATA SEQUENCE EKKEVPFIFN QVTEMVLEMS LEVASS 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 16 S HA 0.000 nan 4.470 nan 0.000 0.327 16 S C 0.000 174.544 174.600 -0.093 0.000 1.055 16 S CA 0.000 58.168 58.200 -0.053 0.000 1.107 16 S CB 0.000 63.211 63.200 0.019 0.000 0.593 17 S N 0.451 116.130 115.700 -0.035 0.000 2.614 17 S HA 0.669 5.138 4.470 -0.001 0.000 0.288 17 S C -1.782 172.896 174.600 0.129 0.000 1.137 17 S CA -0.500 57.694 58.200 -0.009 0.000 0.992 17 S CB 0.702 63.923 63.200 0.035 0.000 1.026 17 S HN 0.615 nan 8.310 nan 0.000 0.486 18 H N 1.965 121.071 119.070 0.061 0.000 2.529 18 H HA 0.421 4.977 4.556 -0.001 0.000 0.348 18 H C -0.453 174.952 175.328 0.128 0.000 1.152 18 H CA -1.060 55.038 56.048 0.084 0.000 1.202 18 H CB 1.652 31.461 29.762 0.078 0.000 1.562 18 H HN 0.480 nan 8.280 nan 0.000 0.515 19 K N 3.218 123.773 120.400 0.258 0.000 2.267 19 K HA 0.126 4.445 4.320 -0.001 0.000 0.282 19 K C -1.412 175.371 176.600 0.305 0.000 1.078 19 K CA -0.492 55.929 56.287 0.222 0.000 0.903 19 K CB 0.364 32.943 32.500 0.132 0.000 1.111 19 K HN 0.297 nan 8.250 nan 0.000 0.475 20 F N 4.023 124.089 119.950 0.194 0.000 2.361 20 F HA 0.299 4.825 4.527 -0.001 0.000 0.364 20 F C -0.729 175.222 175.800 0.251 0.000 1.120 20 F CA -0.396 57.739 58.000 0.224 0.000 1.102 20 F CB 1.071 40.230 39.000 0.264 0.000 1.183 20 F HN 0.317 nan 8.300 nan 0.000 0.476 21 T N 6.106 120.587 114.554 -0.122 0.000 2.795 21 T HA 0.552 4.902 4.350 -0.001 0.000 0.282 21 T C -0.688 173.776 174.700 -0.394 0.000 0.980 21 T CA -0.504 61.477 62.100 -0.197 0.000 1.012 21 T CB 1.354 70.175 68.868 -0.077 0.000 0.936 21 T HN 0.306 nan 8.240 nan 0.000 0.457 22 V N 4.237 124.000 119.914 -0.251 0.000 2.407 22 V HA 0.370 4.490 4.120 -0.001 0.000 0.291 22 V C -0.216 175.907 176.094 0.048 0.000 1.018 22 V CA -0.815 61.392 62.300 -0.155 0.000 0.842 22 V CB 1.776 33.576 31.823 -0.038 0.000 0.996 22 V HN 0.718 nan 8.190 nan 0.000 0.426 23 V N 5.854 125.784 119.914 0.027 0.000 2.333 23 V HA 0.296 4.416 4.120 -0.001 0.000 0.274 23 V C 0.133 176.315 176.094 0.147 0.000 1.028 23 V CA -0.610 61.732 62.300 0.069 0.000 0.851 23 V CB 1.606 33.447 31.823 0.030 0.000 1.000 23 V HN 0.613 nan 8.190 nan 0.000 0.456 24 V N 7.365 127.426 119.914 0.244 0.000 2.370 24 V HA 0.177 4.297 4.120 -0.001 0.000 0.257 24 V C 0.988 177.281 176.094 0.331 0.000 1.064 24 V CA 0.179 62.626 62.300 0.246 0.000 0.975 24 V CB 0.459 32.386 31.823 0.173 0.000 1.067 24 V HN 0.743 nan 8.190 nan 0.000 0.485 25 L N 4.291 125.702 121.223 0.314 0.000 2.056 25 L HA 0.273 4.613 4.340 -0.001 0.000 0.202 25 L C 1.233 178.346 176.870 0.405 0.000 1.086 25 L CA 1.003 56.023 54.840 0.300 0.000 0.758 25 L CB -0.083 42.091 42.059 0.192 0.000 0.912 25 L HN 0.706 nan 8.230 nan 0.000 0.446 26 R N 0.235 120.984 120.500 0.414 0.000 2.733 26 R HA 0.723 5.062 4.340 -0.001 0.000 0.272 26 R C -2.163 174.360 176.300 0.373 0.000 1.029 26 R CA -0.220 56.051 56.100 0.285 0.000 0.888 26 R CB 1.406 31.758 30.300 0.087 0.000 1.251 26 R HN -0.009 nan 8.270 nan 0.000 0.464 27 A N 0.188 123.108 122.820 0.166 0.000 2.498 27 A HA 0.754 5.074 4.320 -0.001 0.000 0.298 27 A C -0.978 176.649 177.584 0.072 0.000 1.075 27 A CA -0.232 51.940 52.037 0.225 0.000 0.714 27 A CB 1.825 21.047 19.000 0.369 0.000 1.299 27 A HN 1.016 nan 8.150 nan 0.000 0.407 28 T N -0.891 113.724 114.554 0.102 0.000 2.893 28 T HA 0.628 4.978 4.350 -0.001 0.000 0.293 28 T C -0.650 174.090 174.700 0.067 0.000 1.027 28 T CA -0.762 61.369 62.100 0.052 0.000 0.988 28 T CB 1.312 70.205 68.868 0.042 0.000 1.043 28 T HN 0.820 nan 8.240 nan 0.000 0.461 29 K N 0.809 121.231 120.400 0.037 0.000 3.150 29 K HA -0.099 4.220 4.320 -0.001 0.000 0.267 29 K C -0.073 176.560 176.600 0.056 0.000 1.028 29 K CA 0.210 56.521 56.287 0.041 0.000 0.753 29 K CB -2.612 29.917 32.500 0.048 0.000 1.288 29 K HN 0.734 nan 8.250 nan 0.000 0.473 30 V N 0.789 120.732 119.914 0.048 0.000 2.529 30 V HA 0.224 4.343 4.120 -0.001 0.000 0.292 30 V C 1.129 177.242 176.094 0.032 0.000 1.028 30 V CA 0.541 62.869 62.300 0.047 0.000 1.074 30 V CB 1.392 33.245 31.823 0.050 0.000 0.958 30 V HN 0.497 nan 8.190 nan 0.000 0.481 31 T N 3.866 118.438 114.554 0.030 0.000 2.894 31 T HA 0.459 4.809 4.350 -0.001 0.000 0.309 31 T C 0.160 174.873 174.700 0.022 0.000 1.208 31 T CA -0.728 61.388 62.100 0.026 0.000 1.016 31 T CB 1.762 70.651 68.868 0.035 0.000 1.192 31 T HN 0.629 nan 8.240 nan 0.000 0.491 32 K N 1.407 121.820 120.400 0.022 0.000 2.358 32 K HA 0.565 4.884 4.320 -0.001 0.000 0.197 32 K C 0.740 177.369 176.600 0.048 0.000 1.025 32 K CA 0.427 56.731 56.287 0.027 0.000 1.104 32 K CB 0.705 33.220 32.500 0.025 0.000 0.855 32 K HN 1.038 nan 8.250 nan 0.000 0.531 33 G N -0.116 108.715 108.800 0.051 0.000 2.555 33 G HA2 -0.016 3.944 3.960 -0.001 0.000 0.686 33 G HA3 -0.016 3.944 3.960 -0.001 0.000 0.686 33 G C 0.459 175.401 174.900 0.070 0.000 1.275 33 G CA -0.615 44.525 45.100 0.065 0.000 0.871 33 G HN 0.042 nan 8.290 nan 0.000 0.603 34 A N -0.259 122.609 122.820 0.080 0.000 1.865 34 A HA 0.184 4.503 4.320 -0.001 0.000 0.217 34 A C 2.236 179.864 177.584 0.074 0.000 1.191 34 A CA 2.710 54.788 52.037 0.068 0.000 0.623 34 A CB -0.525 18.521 19.000 0.075 0.000 0.826 34 A HN 1.501 nan 8.150 nan 0.000 0.444 35 F N 0.787 120.742 119.950 0.008 0.000 2.102 35 F HA -0.016 4.511 4.527 -0.001 0.000 0.298 35 F C 2.451 178.256 175.800 0.007 0.000 1.105 35 F CA 1.645 59.650 58.000 0.008 0.000 1.239 35 F CB -0.598 38.407 39.000 0.007 0.000 0.991 35 F HN 0.237 nan 8.300 nan 0.000 0.474 36 G N -0.510 108.403 108.800 0.188 0.000 2.418 36 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.217 36 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.217 36 G C 1.297 176.195 174.900 -0.002 0.000 1.158 36 G CA 1.108 46.266 45.100 0.098 0.000 0.771 36 G HN 0.296 nan 8.290 nan 0.000 0.545 37 D N 0.672 121.067 120.400 -0.007 0.000 2.178 37 D HA -0.113 4.526 4.640 -0.001 0.000 0.201 37 D C 2.563 178.820 176.300 -0.072 0.000 0.980 37 D CA 1.445 55.429 54.000 -0.028 0.000 0.842 37 D CB -0.274 40.519 40.800 -0.011 0.000 0.948 37 D HN 0.527 nan 8.370 nan 0.000 0.472 38 M N -0.735 118.782 119.600 -0.139 0.000 2.200 38 M HA 0.012 4.491 4.480 -0.001 0.000 0.265 38 M C 1.800 177.979 176.300 -0.203 0.000 1.066 38 M CA 1.399 56.584 55.300 -0.191 0.000 1.127 38 M CB -0.798 31.642 32.600 -0.267 0.000 1.379 38 M HN -0.093 nan 8.290 nan 0.000 0.420 39 L N -0.143 120.938 121.223 -0.237 0.000 2.027 39 L HA -0.011 4.328 4.340 -0.001 0.000 0.206 39 L C 0.243 177.076 176.870 -0.062 0.000 1.074 39 L CA 1.232 55.986 54.840 -0.143 0.000 0.745 39 L CB -0.587 41.423 42.059 -0.083 0.000 0.898 39 L HN 0.467 nan 8.230 nan 0.000 0.433 40 D N -1.399 118.972 120.400 -0.047 0.000 2.763 40 D HA 0.143 4.782 4.640 -0.001 0.000 0.235 40 D C -0.735 175.551 176.300 -0.023 0.000 1.334 40 D CA -0.368 53.617 54.000 -0.026 0.000 0.950 40 D CB 1.263 42.050 40.800 -0.022 0.000 1.433 40 D HN -0.181 nan 8.370 nan 0.000 0.580 41 T N 4.889 119.433 114.554 -0.016 0.000 2.902 41 T HA 0.249 4.598 4.350 -0.001 0.000 0.301 41 T C -2.254 172.446 174.700 -0.000 0.000 1.012 41 T CA -0.663 61.432 62.100 -0.007 0.000 1.151 41 T CB 0.837 69.705 68.868 -0.000 0.000 0.946 41 T HN 0.305 nan 8.240 nan 0.000 0.542 42 P HA 0.018 nan 4.420 nan 0.000 0.263 42 P C -0.493 176.836 177.300 0.048 0.000 1.175 42 P CA 0.155 63.264 63.100 0.014 0.000 0.761 42 P CB 0.328 32.040 31.700 0.020 0.000 0.794 43 D N 4.795 125.226 120.400 0.052 0.000 2.483 43 D HA 0.197 4.836 4.640 -0.001 0.000 0.281 43 D C -2.416 174.005 176.300 0.202 0.000 1.174 43 D CA -1.280 52.797 54.000 0.128 0.000 0.938 43 D CB 0.837 41.643 40.800 0.010 0.000 1.002 43 D HN 0.238 nan 8.370 nan 0.000 0.501 44 P HA 0.307 nan 4.420 nan 0.000 0.282 44 P C -0.954 176.757 177.300 0.684 0.000 1.259 44 P CA -0.406 62.915 63.100 0.369 0.000 0.826 44 P CB 0.986 32.900 31.700 0.357 0.000 1.064 45 Y N -1.509 118.997 120.300 0.344 0.000 2.656 45 Y HA 0.676 5.225 4.550 -0.001 0.000 0.334 45 Y C -1.789 173.957 175.900 -0.257 0.000 1.179 45 Y CA -1.428 56.739 58.100 0.112 0.000 1.050 45 Y CB 0.416 38.908 38.460 0.053 0.000 1.308 45 Y HN 0.102 nan 8.280 nan 0.000 0.456 46 V N 1.710 121.330 119.914 -0.490 0.000 2.581 46 V HA 0.518 4.637 4.120 -0.001 0.000 0.303 46 V C -0.736 175.208 176.094 -0.250 0.000 1.041 46 V CA -0.786 61.208 62.300 -0.510 0.000 0.907 46 V CB 1.639 33.035 31.823 -0.711 0.000 0.994 46 V HN 0.842 nan 8.190 nan 0.000 0.442 47 E N 3.343 123.407 120.200 -0.226 0.000 2.210 47 E HA 0.651 5.001 4.350 -0.001 0.000 0.266 47 E C -1.778 174.735 176.600 -0.146 0.000 0.883 47 E CA -0.620 55.701 56.400 -0.131 0.000 0.761 47 E CB 1.797 31.475 29.700 -0.037 0.000 1.156 47 E HN 0.600 nan 8.360 nan 0.000 0.412 48 L N 4.253 125.397 121.223 -0.131 0.000 2.334 48 L HA 0.677 5.017 4.340 -0.001 0.000 0.276 48 L C -0.876 176.073 176.870 0.131 0.000 1.014 48 L CA -1.052 53.762 54.840 -0.043 0.000 0.815 48 L CB 1.407 43.446 42.059 -0.034 0.000 1.268 48 L HN 0.559 nan 8.230 nan 0.000 0.428 49 F N 3.519 123.404 119.950 -0.109 0.000 2.622 49 F HA 0.562 5.088 4.527 -0.002 0.000 0.318 49 F C -1.478 174.227 175.800 -0.157 0.000 1.135 49 F CA -0.523 57.424 58.000 -0.088 0.000 1.015 49 F CB 1.330 40.299 39.000 -0.053 0.000 1.275 49 F HN 0.201 nan 8.300 nan 0.000 0.457 50 I N 5.742 125.802 120.570 -0.850 0.000 2.466 50 I HA 0.171 4.341 4.170 -0.001 0.000 0.279 50 I C 0.809 176.345 176.117 -0.968 0.000 1.033 50 I CA -0.362 60.499 61.300 -0.731 0.000 1.123 50 I CB 1.937 39.597 38.000 -0.567 0.000 1.237 50 I HN 0.714 nan 8.210 nan 0.000 0.460 51 S N 2.079 117.223 115.700 -0.926 0.000 2.419 51 S HA -0.166 4.303 4.470 -0.001 0.000 0.233 51 S C 1.590 176.022 174.600 -0.279 0.000 1.016 51 S CA 1.591 59.424 58.200 -0.612 0.000 0.974 51 S CB -0.585 62.557 63.200 -0.096 0.000 0.786 51 S HN 0.736 nan 8.310 nan 0.000 0.492 52 T N -1.427 112.989 114.554 -0.230 0.000 3.272 52 T HA 0.302 4.651 4.350 -0.001 0.000 0.250 52 T C 0.355 174.992 174.700 -0.105 0.000 1.082 52 T CA 0.166 62.187 62.100 -0.132 0.000 0.968 52 T CB -0.245 68.555 68.868 -0.113 0.000 1.015 52 T HN 0.341 nan 8.240 nan 0.000 0.563 53 T N 1.709 116.190 114.554 -0.121 0.000 2.952 53 T HA 0.480 4.830 4.350 -0.001 0.000 0.305 53 T C -2.130 172.557 174.700 -0.023 0.000 1.064 53 T CA -1.667 60.407 62.100 -0.042 0.000 1.008 53 T CB 1.777 70.650 68.868 0.009 0.000 1.078 53 T HN -0.183 nan 8.240 nan 0.000 0.459 54 P HA -0.054 nan 4.420 nan 0.000 0.215 54 P C -0.023 177.320 177.300 0.071 0.000 0.941 54 P CA 0.983 64.108 63.100 0.041 0.000 0.989 54 P CB 0.108 31.834 31.700 0.042 0.000 0.613 55 D N -0.421 120.032 120.400 0.088 0.000 2.741 55 D HA 0.083 4.722 4.640 -0.001 0.000 0.233 55 D C 1.220 177.611 176.300 0.153 0.000 1.160 55 D CA 0.195 54.265 54.000 0.117 0.000 1.003 55 D CB -0.069 40.784 40.800 0.088 0.000 1.064 55 D HN 0.216 nan 8.370 nan 0.000 0.503 56 S N 0.860 116.669 115.700 0.182 0.000 2.470 56 S HA -0.076 4.394 4.470 -0.001 0.000 0.225 56 S C 1.213 176.033 174.600 0.366 0.000 1.006 56 S CA -0.235 58.129 58.200 0.274 0.000 0.934 56 S CB 0.263 63.514 63.200 0.084 0.000 0.778 56 S HN 0.234 nan 8.310 nan 0.000 0.517 57 R N 2.161 122.904 120.500 0.406 0.000 2.513 57 R HA 0.149 4.488 4.340 -0.001 0.000 0.333 57 R C -0.646 175.768 176.300 0.190 0.000 0.925 57 R CA 0.634 56.961 56.100 0.378 0.000 1.072 57 R CB 0.072 30.528 30.300 0.261 0.000 0.914 57 R HN 0.363 nan 8.270 nan 0.000 0.408 58 K N 2.973 123.443 120.400 0.118 0.000 2.444 58 K HA 0.565 4.885 4.320 -0.001 0.000 0.252 58 K C -1.214 175.263 176.600 -0.205 0.000 0.993 58 K CA -1.144 55.120 56.287 -0.038 0.000 0.847 58 K CB 1.972 34.418 32.500 -0.090 0.000 1.340 58 K HN 0.615 nan 8.250 nan 0.000 0.446 59 R N -1.726 118.648 120.500 -0.210 0.000 2.690 59 R HA 0.344 4.684 4.340 -0.001 0.000 0.269 59 R C -0.866 175.421 176.300 -0.023 0.000 1.037 59 R CA -0.961 55.024 56.100 -0.192 0.000 0.877 59 R CB 0.340 30.622 30.300 -0.030 0.000 1.255 59 R HN 0.671 nan 8.270 nan 0.000 0.467 60 T N -1.488 113.051 114.554 -0.025 0.000 2.770 60 T HA 0.444 4.793 4.350 -0.001 0.000 0.281 60 T C 0.191 174.880 174.700 -0.018 0.000 0.981 60 T CA -0.799 61.338 62.100 0.061 0.000 0.955 60 T CB 0.510 69.230 68.868 -0.246 0.000 1.060 60 T HN 0.832 nan 8.240 nan 0.000 0.531 61 R N 0.234 120.734 120.500 -0.001 0.000 2.637 61 R HA 0.362 4.701 4.340 -0.001 0.000 0.269 61 R C 0.578 176.838 176.300 -0.066 0.000 1.089 61 R CA -0.895 55.122 56.100 -0.138 0.000 1.177 61 R CB 0.242 30.396 30.300 -0.243 0.000 1.091 61 R HN 0.944 nan 8.270 nan 0.000 0.540 62 H N 0.057 119.029 119.070 -0.163 0.000 2.496 62 H HA 0.358 4.913 4.556 -0.001 0.000 0.342 62 H C -1.236 173.947 175.328 -0.242 0.000 1.170 62 H CA -0.729 55.332 56.048 0.023 0.000 1.274 62 H CB 1.025 30.857 29.762 0.116 0.000 1.538 62 H HN 0.430 nan 8.280 nan 0.000 0.542 63 F N 0.619 120.745 119.950 0.295 0.000 2.495 63 F HA 0.220 4.746 4.527 -0.001 0.000 0.327 63 F C 0.089 176.008 175.800 0.198 0.000 1.103 63 F CA -0.918 57.144 58.000 0.102 0.000 0.949 63 F CB 1.610 40.601 39.000 -0.015 0.000 1.142 63 F HN 0.558 nan 8.300 nan 0.000 0.457 64 N N 3.002 121.895 118.700 0.322 0.000 2.520 64 N HA 0.147 4.886 4.740 -0.001 0.000 0.273 64 N C -0.494 175.107 175.510 0.151 0.000 1.155 64 N CA -0.012 53.177 53.050 0.232 0.000 0.967 64 N CB 0.099 38.690 38.487 0.174 0.000 1.092 64 N HN 0.426 nan 8.380 nan 0.000 0.457 65 N N 1.073 119.836 118.700 0.105 0.000 2.678 65 N HA -0.238 4.501 4.740 -0.001 0.000 0.268 65 N C -1.301 174.232 175.510 0.038 0.000 1.010 65 N CA 0.925 54.008 53.050 0.056 0.000 0.784 65 N CB -0.763 37.747 38.487 0.039 0.000 0.905 65 N HN 0.602 nan 8.380 nan 0.000 0.552 66 D N 0.417 120.846 120.400 0.048 0.000 2.575 66 D HA 0.296 4.936 4.640 -0.001 0.000 0.250 66 D C 1.151 177.440 176.300 -0.019 0.000 1.279 66 D CA -0.659 53.334 54.000 -0.011 0.000 0.925 66 D CB 0.634 41.411 40.800 -0.039 0.000 1.261 66 D HN 0.319 nan 8.370 nan 0.000 0.567 67 I N 0.265 120.815 120.570 -0.033 0.000 3.684 67 I HA 0.312 4.481 4.170 -0.001 0.000 0.304 67 I C -0.201 175.891 176.117 -0.042 0.000 1.278 67 I CA -0.034 61.254 61.300 -0.020 0.000 1.272 67 I CB 0.173 38.168 38.000 -0.008 0.000 1.029 67 I HN 0.009 nan 8.210 nan 0.000 0.458 68 N N 3.217 121.859 118.700 -0.097 0.000 2.723 68 N HA 0.335 5.075 4.740 -0.001 0.000 0.290 68 N C -2.692 172.661 175.510 -0.262 0.000 1.882 68 N CA -0.901 52.072 53.050 -0.129 0.000 0.851 68 N CB 0.702 39.130 38.487 -0.099 0.000 1.234 68 N HN 0.240 nan 8.380 nan 0.000 0.491 69 P HA 0.116 nan 4.420 nan 0.000 0.271 69 P C -0.169 176.637 177.300 -0.824 0.000 1.216 69 P CA -0.115 62.556 63.100 -0.716 0.000 0.771 69 P CB 1.519 32.709 31.700 -0.851 0.000 0.864 70 V N 5.027 124.499 119.914 -0.737 0.000 2.334 70 V HA 0.180 4.300 4.120 -0.001 0.000 0.281 70 V C 0.873 176.835 176.094 -0.221 0.000 1.016 70 V CA -0.274 61.790 62.300 -0.394 0.000 0.832 70 V CB 1.058 32.736 31.823 -0.241 0.000 0.999 70 V HN 0.697 nan 8.190 nan 0.000 0.439 71 W N 1.817 123.253 121.300 0.226 0.000 2.678 71 W HA 0.121 4.780 4.660 -0.001 0.000 0.282 71 W C 1.043 177.662 176.519 0.166 0.000 1.137 71 W CA 0.070 57.594 57.345 0.299 0.000 1.515 71 W CB -0.194 29.433 29.460 0.278 0.000 1.101 71 W HN 0.741 nan 8.180 nan 0.000 0.564 72 N N 1.420 120.342 118.700 0.369 0.000 2.714 72 N HA -0.191 4.549 4.740 -0.001 0.000 0.253 72 N C -0.845 174.741 175.510 0.127 0.000 1.024 72 N CA 0.319 53.487 53.050 0.195 0.000 0.726 72 N CB -0.957 37.600 38.487 0.116 0.000 0.908 72 N HN 0.237 nan 8.380 nan 0.000 0.542 73 E N 0.331 120.611 120.200 0.133 0.000 2.166 73 E HA 0.293 4.642 4.350 -0.001 0.000 0.275 73 E C -0.474 175.912 176.600 -0.355 0.000 0.941 73 E CA -0.492 55.838 56.400 -0.117 0.000 0.784 73 E CB 1.424 31.091 29.700 -0.056 0.000 1.115 73 E HN 0.056 nan 8.360 nan 0.000 0.399 74 T N 3.130 117.355 114.554 -0.548 0.000 2.795 74 T HA 0.464 4.814 4.350 -0.001 0.000 0.282 74 T C -0.727 173.475 174.700 -0.830 0.000 0.980 74 T CA -0.425 61.387 62.100 -0.481 0.000 1.012 74 T CB 0.189 68.904 68.868 -0.253 0.000 0.936 74 T HN 0.196 nan 8.240 nan 0.000 0.457 75 F N 1.235 121.089 119.950 -0.159 0.000 2.532 75 F HA 0.505 5.031 4.527 -0.001 0.000 0.321 75 F C 0.605 176.158 175.800 -0.411 0.000 1.089 75 F CA -1.054 56.767 58.000 -0.298 0.000 0.926 75 F CB 1.846 40.666 39.000 -0.301 0.000 1.168 75 F HN 0.434 nan 8.300 nan 0.000 0.459 76 E N 2.343 122.322 120.200 -0.368 0.000 2.210 76 E HA 0.549 4.898 4.350 -0.001 0.000 0.266 76 E C -1.653 174.637 176.600 -0.516 0.000 0.883 76 E CA -0.729 55.481 56.400 -0.318 0.000 0.761 76 E CB 2.012 31.622 29.700 -0.150 0.000 1.156 76 E HN 0.341 nan 8.360 nan 0.000 0.412 77 F N 2.326 122.340 119.950 0.107 0.000 2.529 77 F HA 0.453 4.979 4.527 -0.000 0.000 0.320 77 F C -0.119 175.774 175.800 0.155 0.000 1.118 77 F CA -0.775 57.311 58.000 0.142 0.000 0.915 77 F CB 1.052 40.184 39.000 0.221 0.000 1.161 77 F HN 0.275 nan 8.300 nan 0.000 0.445 78 I N 4.958 125.684 120.570 0.260 0.000 2.297 78 I HA 0.322 4.491 4.170 -0.001 0.000 0.291 78 I C -0.641 175.573 176.117 0.163 0.000 1.033 78 I CA -0.021 61.389 61.300 0.184 0.000 1.253 78 I CB 0.473 38.541 38.000 0.112 0.000 1.396 78 I HN 0.401 nan 8.210 nan 0.000 0.476 79 L N 5.080 126.397 121.223 0.156 0.000 2.322 79 L HA 0.533 4.873 4.340 -0.001 0.000 0.269 79 L C -0.319 176.541 176.870 -0.017 0.000 1.012 79 L CA -0.896 53.987 54.840 0.072 0.000 0.815 79 L CB 1.476 43.577 42.059 0.069 0.000 1.295 79 L HN 0.426 nan 8.230 nan 0.000 0.438 80 D N 2.447 122.812 120.400 -0.057 0.000 2.317 80 D HA 0.224 4.864 4.640 -0.001 0.000 0.234 80 D C -1.829 174.384 176.300 -0.145 0.000 1.112 80 D CA -2.192 51.746 54.000 -0.104 0.000 0.840 80 D CB 1.771 42.529 40.800 -0.069 0.000 1.078 80 D HN 0.178 nan 8.370 nan 0.000 0.486 81 P HA -0.035 nan 4.420 nan 0.000 0.239 81 P C 0.500 177.725 177.300 -0.125 0.000 1.184 81 P CA 0.350 63.315 63.100 -0.225 0.000 0.760 81 P CB 0.488 31.945 31.700 -0.405 0.000 0.884 82 N N -0.712 117.926 118.700 -0.104 0.000 2.416 82 N HA -0.006 4.733 4.740 -0.001 0.000 0.177 82 N C 0.840 176.310 175.510 -0.067 0.000 1.036 82 N CA 0.559 53.566 53.050 -0.072 0.000 0.901 82 N CB 0.058 38.509 38.487 -0.060 0.000 0.976 82 N HN 0.273 nan 8.380 nan 0.000 0.444 83 Q N 1.099 120.854 119.800 -0.076 0.000 2.312 83 Q HA 0.127 4.466 4.340 -0.001 0.000 0.236 83 Q C 0.058 176.009 176.000 -0.083 0.000 0.965 83 Q CA 0.128 55.887 55.803 -0.073 0.000 0.894 83 Q CB 0.683 29.375 28.738 -0.076 0.000 1.225 83 Q HN 0.098 nan 8.270 nan 0.000 0.478 84 E N 1.906 122.059 120.200 -0.079 0.000 1.892 84 E HA 0.095 4.444 4.350 -0.001 0.000 0.271 84 E C -0.736 175.799 176.600 -0.109 0.000 1.146 84 E CA -0.242 56.105 56.400 -0.088 0.000 1.096 84 E CB -0.727 28.930 29.700 -0.072 0.000 1.155 84 E HN 0.394 nan 8.360 nan 0.000 0.458 85 N N 1.024 119.644 118.700 -0.135 0.000 2.420 85 N HA 0.104 4.843 4.740 -0.001 0.000 0.262 85 N C -0.572 174.828 175.510 -0.183 0.000 1.144 85 N CA -0.124 52.826 53.050 -0.167 0.000 0.952 85 N CB 1.444 39.817 38.487 -0.189 0.000 1.081 85 N HN 0.110 nan 8.380 nan 0.000 0.480 86 V N 4.273 124.095 119.914 -0.154 0.000 2.407 86 V HA 0.412 4.531 4.120 -0.001 0.000 0.291 86 V C -0.828 175.214 176.094 -0.087 0.000 1.018 86 V CA -1.091 61.143 62.300 -0.111 0.000 0.842 86 V CB 1.131 32.908 31.823 -0.078 0.000 0.996 86 V HN 0.535 nan 8.190 nan 0.000 0.426 87 L N 6.585 127.809 121.223 0.002 0.000 2.361 87 L HA 0.488 4.828 4.340 -0.001 0.000 0.278 87 L C 0.162 177.044 176.870 0.020 0.000 1.113 87 L CA 0.698 55.550 54.840 0.021 0.000 0.849 87 L CB 0.514 42.718 42.059 0.242 0.000 1.155 87 L HN 0.766 nan 8.230 nan 0.000 0.452 88 E N 6.394 126.588 120.200 -0.009 0.000 2.109 88 E HA 0.414 4.763 4.350 -0.001 0.000 0.278 88 E C -0.977 175.614 176.600 -0.015 0.000 0.954 88 E CA -0.258 56.156 56.400 0.023 0.000 0.779 88 E CB 1.364 31.127 29.700 0.106 0.000 1.093 88 E HN 0.555 nan 8.360 nan 0.000 0.401 89 I N 2.461 122.989 120.570 -0.070 0.000 2.362 89 I HA 0.252 4.422 4.170 -0.001 0.000 0.289 89 I C -0.281 175.804 176.117 -0.054 0.000 0.994 89 I CA -0.431 60.803 61.300 -0.112 0.000 1.158 89 I CB 1.811 39.663 38.000 -0.248 0.000 1.315 89 I HN 0.309 nan 8.210 nan 0.000 0.451 90 T N 6.753 121.234 114.554 -0.122 0.000 2.809 90 T HA 0.407 4.757 4.350 -0.001 0.000 0.284 90 T C -0.595 173.901 174.700 -0.339 0.000 0.992 90 T CA -0.444 61.548 62.100 -0.180 0.000 0.957 90 T CB 1.550 70.325 68.868 -0.155 0.000 0.942 90 T HN 0.246 nan 8.240 nan 0.000 0.439 91 L N 5.170 126.093 121.223 -0.499 0.000 2.278 91 L HA 0.542 4.882 4.340 -0.001 0.000 0.287 91 L C -0.587 176.000 176.870 -0.471 0.000 1.072 91 L CA 0.051 54.554 54.840 -0.561 0.000 0.819 91 L CB -0.030 41.520 42.059 -0.848 0.000 1.176 91 L HN 0.549 nan 8.230 nan 0.000 0.435 92 M N 3.387 122.644 119.600 -0.573 0.000 2.664 92 M HA 0.366 4.846 4.480 -0.001 0.000 0.314 92 M C -0.915 175.091 176.300 -0.491 0.000 1.200 92 M CA -0.648 54.251 55.300 -0.669 0.000 0.916 92 M CB 1.602 33.403 32.600 -1.333 0.000 1.717 92 M HN 0.519 nan 8.290 nan 0.000 0.470 93 D N 1.476 121.697 120.400 -0.298 0.000 2.381 93 D HA 0.574 5.214 4.640 -0.001 0.000 0.235 93 D C -0.866 175.393 176.300 -0.069 0.000 1.068 93 D CA -0.276 53.648 54.000 -0.127 0.000 0.832 93 D CB 1.332 42.079 40.800 -0.088 0.000 1.101 93 D HN 0.690 nan 8.370 nan 0.000 0.515 94 A N 4.441 127.257 122.820 -0.007 0.000 2.444 94 A HA 0.381 4.701 4.320 -0.001 0.000 0.273 94 A C -0.054 177.381 177.584 -0.248 0.000 1.136 94 A CA -0.281 51.686 52.037 -0.117 0.000 0.799 94 A CB -0.012 18.649 19.000 -0.565 0.000 1.081 94 A HN 0.624 nan 8.150 nan 0.000 0.509 95 N N 0.746 119.327 118.700 -0.199 0.000 2.381 95 N HA 0.379 5.118 4.740 -0.001 0.000 0.294 95 N C -0.003 175.378 175.510 -0.215 0.000 1.216 95 N CA -0.485 52.419 53.050 -0.244 0.000 0.803 95 N CB 0.733 39.154 38.487 -0.109 0.000 1.372 95 N HN 0.489 nan 8.380 nan 0.000 0.500 96 Y N -0.010 120.279 120.300 -0.019 0.000 2.314 96 Y HA -0.011 4.539 4.550 -0.001 0.000 0.293 96 Y C 2.037 177.932 175.900 -0.008 0.000 1.129 96 Y CA 0.795 58.888 58.100 -0.012 0.000 1.201 96 Y CB -0.043 38.415 38.460 -0.004 0.000 0.999 96 Y HN 0.253 nan 8.280 nan 0.000 0.541 97 V N -1.577 118.414 119.914 0.129 0.000 2.806 97 V HA 0.133 4.252 4.120 -0.001 0.000 0.239 97 V C 0.389 176.507 176.094 0.039 0.000 1.113 97 V CA 0.584 62.930 62.300 0.077 0.000 1.137 97 V CB 0.416 32.279 31.823 0.067 0.000 0.865 97 V HN 0.191 nan 8.190 nan 0.000 0.482 98 M N 0.823 120.436 119.600 0.021 0.000 2.206 98 M HA 0.359 4.838 4.480 -0.001 0.000 0.272 98 M C -1.842 174.452 176.300 -0.009 0.000 1.012 98 M CA -0.606 54.698 55.300 0.006 0.000 0.986 98 M CB 1.758 34.361 32.600 0.004 0.000 1.740 98 M HN 0.139 nan 8.290 nan 0.000 0.472 99 D N 3.575 123.973 120.400 -0.004 0.000 2.525 99 D HA -0.002 4.637 4.640 -0.001 0.000 0.235 99 D C -0.280 175.995 176.300 -0.041 0.000 1.137 99 D CA 0.836 54.831 54.000 -0.008 0.000 0.868 99 D CB 0.755 41.596 40.800 0.069 0.000 1.180 99 D HN 0.504 nan 8.370 nan 0.000 0.465 100 E N 0.480 120.638 120.200 -0.070 0.000 2.191 100 E HA 0.246 4.596 4.350 -0.001 0.000 0.278 100 E C -0.696 175.831 176.600 -0.122 0.000 0.972 100 E CA -0.711 55.644 56.400 -0.075 0.000 0.804 100 E CB 0.940 30.606 29.700 -0.056 0.000 1.110 100 E HN 0.302 nan 8.360 nan 0.000 0.394 101 T N 4.689 119.178 114.554 -0.107 0.000 2.723 101 T HA 0.221 4.571 4.350 -0.001 0.000 0.297 101 T C 1.029 175.658 174.700 -0.118 0.000 0.925 101 T CA -0.478 61.538 62.100 -0.139 0.000 1.030 101 T CB 0.189 68.988 68.868 -0.115 0.000 0.905 101 T HN 0.556 nan 8.240 nan 0.000 0.502 102 L N 4.052 125.176 121.223 -0.165 0.000 2.418 102 L HA 0.426 4.765 4.340 -0.001 0.000 0.218 102 L C 1.443 178.242 176.870 -0.118 0.000 1.125 102 L CA -0.007 54.755 54.840 -0.130 0.000 0.835 102 L CB -0.396 41.573 42.059 -0.150 0.000 0.953 102 L HN 0.862 nan 8.230 nan 0.000 0.454 103 G N -1.065 107.630 108.800 -0.175 0.000 2.411 103 G HA2 0.428 4.388 3.960 -0.001 0.000 0.295 103 G HA3 0.428 4.388 3.960 -0.001 0.000 0.295 103 G C -1.348 173.572 174.900 0.035 0.000 1.542 103 G CA -0.456 44.645 45.100 0.002 0.000 0.814 103 G HN -0.241 nan 8.290 nan 0.000 0.557 104 T N 0.042 114.771 114.554 0.292 0.000 2.881 104 T HA 0.818 5.167 4.350 -0.001 0.000 0.290 104 T C -0.100 174.759 174.700 0.266 0.000 1.000 104 T CA 0.191 62.432 62.100 0.235 0.000 0.978 104 T CB 1.630 70.551 68.868 0.087 0.000 0.997 104 T HN 1.563 nan 8.240 nan 0.000 0.443 105 A N 2.242 125.166 122.820 0.173 0.000 2.469 105 A HA 0.955 5.274 4.320 -0.001 0.000 0.299 105 A C -0.090 177.461 177.584 -0.055 0.000 1.098 105 A CA -0.950 51.071 52.037 -0.027 0.000 0.737 105 A CB 1.455 20.269 19.000 -0.310 0.000 1.312 105 A HN 0.847 nan 8.150 nan 0.000 0.414 106 T N -1.667 112.906 114.554 0.032 0.000 2.863 106 T HA 0.679 5.028 4.350 -0.001 0.000 0.285 106 T C -1.071 173.772 174.700 0.240 0.000 1.009 106 T CA -0.351 61.795 62.100 0.076 0.000 0.989 106 T CB 1.213 70.115 68.868 0.055 0.000 1.004 106 T HN 0.983 nan 8.240 nan 0.000 0.455 107 F N 2.060 122.054 119.950 0.074 0.000 2.496 107 F HA 0.480 5.006 4.527 -0.001 0.000 0.341 107 F C -0.271 175.556 175.800 0.045 0.000 1.134 107 F CA -0.506 57.599 58.000 0.175 0.000 0.968 107 F CB 1.584 40.777 39.000 0.321 0.000 1.205 107 F HN 0.681 nan 8.300 nan 0.000 0.436 108 T N 6.392 120.644 114.554 -0.504 0.000 2.727 108 T HA 0.139 4.488 4.350 -0.001 0.000 0.295 108 T C 1.447 175.720 174.700 -0.712 0.000 0.915 108 T CA -0.315 61.514 62.100 -0.451 0.000 1.066 108 T CB 1.016 69.708 68.868 -0.293 0.000 0.891 108 T HN 0.511 nan 8.240 nan 0.000 0.516 109 V N 3.337 122.957 119.914 -0.489 0.000 2.688 109 V HA -0.176 3.943 4.120 -0.001 0.000 0.256 109 V C 2.520 178.437 176.094 -0.295 0.000 1.084 109 V CA 1.538 63.575 62.300 -0.438 0.000 1.103 109 V CB -0.852 30.640 31.823 -0.552 0.000 0.688 109 V HN 0.881 nan 8.190 nan 0.000 0.480 110 S N 1.365 116.915 115.700 -0.249 0.000 2.380 110 S HA -0.275 4.195 4.470 -0.001 0.000 0.229 110 S C 2.235 176.750 174.600 -0.141 0.000 1.043 110 S CA 1.885 59.990 58.200 -0.158 0.000 1.038 110 S CB -0.555 62.560 63.200 -0.141 0.000 0.872 110 S HN 0.885 nan 8.310 nan 0.000 0.456 111 S N 0.714 116.285 115.700 -0.215 0.000 2.440 111 S HA -0.006 4.464 4.470 -0.001 0.000 0.238 111 S C 0.722 175.300 174.600 -0.035 0.000 1.010 111 S CA 0.674 58.783 58.200 -0.152 0.000 0.972 111 S CB -0.480 62.565 63.200 -0.258 0.000 0.774 111 S HN 0.374 nan 8.310 nan 0.000 0.501 112 M N 0.906 120.509 119.600 0.005 0.000 2.409 112 M HA 0.482 4.961 4.480 -0.001 0.000 0.329 112 M C -0.424 175.905 176.300 0.048 0.000 1.180 112 M CA -0.329 55.033 55.300 0.104 0.000 1.053 112 M CB 1.682 34.422 32.600 0.232 0.000 1.586 112 M HN 0.003 nan 8.290 nan 0.000 0.461 113 K N 0.574 121.004 120.400 0.050 0.000 2.328 113 K HA 0.517 4.836 4.320 -0.001 0.000 0.246 113 K C -1.135 175.462 176.600 -0.005 0.000 0.955 113 K CA -0.771 55.526 56.287 0.017 0.000 0.817 113 K CB 2.324 34.832 32.500 0.013 0.000 1.208 113 K HN 0.368 nan 8.250 nan 0.000 0.432 114 V N 2.285 122.156 119.914 -0.070 0.000 2.720 114 V HA 0.025 4.145 4.120 -0.001 0.000 0.307 114 V C 1.442 177.508 176.094 -0.047 0.000 1.071 114 V CA 2.155 64.379 62.300 -0.128 0.000 1.199 114 V CB 0.354 32.041 31.823 -0.227 0.000 0.900 114 V HN 1.114 nan 8.190 nan 0.000 0.494 115 G N 3.387 112.172 108.800 -0.026 0.000 2.299 115 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.237 115 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.237 115 G C 0.116 175.029 174.900 0.022 0.000 1.027 115 G CA 0.183 45.283 45.100 -0.001 0.000 0.619 115 G HN 0.687 nan 8.290 nan 0.000 0.513 116 E N 0.615 120.836 120.200 0.036 0.000 2.366 116 E HA 0.510 4.860 4.350 -0.001 0.000 0.266 116 E C 0.025 176.671 176.600 0.077 0.000 1.051 116 E CA 0.153 56.588 56.400 0.057 0.000 0.884 116 E CB 1.077 30.820 29.700 0.071 0.000 1.006 116 E HN 0.383 nan 8.360 nan 0.000 0.417 117 K N 2.456 122.897 120.400 0.068 0.000 2.615 117 K HA 0.240 4.559 4.320 -0.001 0.000 0.249 117 K C -1.625 175.009 176.600 0.057 0.000 0.977 117 K CA -0.677 55.648 56.287 0.065 0.000 0.833 117 K CB 0.794 33.319 32.500 0.043 0.000 1.208 117 K HN 0.492 nan 8.250 nan 0.000 0.443 118 K N 1.597 122.033 120.400 0.061 0.000 2.536 118 K HA 0.332 4.651 4.320 -0.001 0.000 0.269 118 K C -1.355 175.258 176.600 0.022 0.000 0.965 118 K CA -1.059 55.256 56.287 0.047 0.000 0.860 118 K CB 1.894 34.435 32.500 0.068 0.000 1.423 118 K HN 0.435 nan 8.250 nan 0.000 0.438 119 E N 1.904 122.113 120.200 0.014 0.000 2.167 119 E HA 0.245 4.594 4.350 -0.001 0.000 0.284 119 E C -1.251 175.333 176.600 -0.027 0.000 1.016 119 E CA -0.847 55.555 56.400 0.003 0.000 0.817 119 E CB 1.279 30.986 29.700 0.012 0.000 1.080 119 E HN 0.415 nan 8.360 nan 0.000 0.397 120 V N 7.619 127.499 119.914 -0.057 0.000 2.326 120 V HA 0.356 4.476 4.120 -0.001 0.000 0.281 120 V C -2.228 173.744 176.094 -0.204 0.000 1.015 120 V CA -1.824 60.372 62.300 -0.174 0.000 0.823 120 V CB 1.104 32.768 31.823 -0.265 0.000 1.009 120 V HN 0.694 nan 8.190 nan 0.000 0.436 121 P HA 0.508 nan 4.420 nan 0.000 0.290 121 P C -1.193 175.883 177.300 -0.373 0.000 1.276 121 P CA -0.324 62.700 63.100 -0.128 0.000 0.808 121 P CB 0.857 32.520 31.700 -0.061 0.000 0.966 122 F N 2.252 122.194 119.950 -0.013 0.000 2.508 122 F HA 0.439 4.965 4.527 -0.002 0.000 0.325 122 F C 0.424 176.092 175.800 -0.221 0.000 1.090 122 F CA -0.920 56.976 58.000 -0.174 0.000 0.945 122 F CB 1.445 40.258 39.000 -0.312 0.000 1.156 122 F HN 0.057 nan 8.300 nan 0.000 0.463 123 I N 3.747 124.231 120.570 -0.144 0.000 2.362 123 I HA 0.293 4.463 4.170 -0.001 0.000 0.289 123 I C -0.847 175.143 176.117 -0.212 0.000 0.994 123 I CA -0.909 60.345 61.300 -0.076 0.000 1.158 123 I CB 0.839 38.828 38.000 -0.019 0.000 1.315 123 I HN 0.362 nan 8.210 nan 0.000 0.451 124 F N 5.399 125.414 119.950 0.108 0.000 2.427 124 F HA 0.418 4.944 4.527 -0.001 0.000 0.346 124 F C 1.166 177.002 175.800 0.059 0.000 1.120 124 F CA -0.515 57.533 58.000 0.080 0.000 1.033 124 F CB 0.708 39.748 39.000 0.066 0.000 1.126 124 F HN 0.498 nan 8.300 nan 0.000 0.462 125 N N 2.756 121.572 118.700 0.194 0.000 2.741 125 N HA -0.269 4.471 4.740 -0.001 0.000 0.251 125 N C 0.245 175.810 175.510 0.091 0.000 1.112 125 N CA 1.143 54.269 53.050 0.126 0.000 0.750 125 N CB -1.021 37.542 38.487 0.127 0.000 1.119 125 N HN 0.912 nan 8.380 nan 0.000 0.561 126 Q N -2.852 116.994 119.800 0.077 0.000 2.439 126 Q HA -0.258 4.081 4.340 -0.001 0.000 0.247 126 Q C 0.607 176.645 176.000 0.064 0.000 0.899 126 Q CA 1.400 57.236 55.803 0.055 0.000 1.201 126 Q CB -1.333 27.429 28.738 0.040 0.000 1.608 126 Q HN 0.459 nan 8.270 nan 0.000 0.563 127 V N -1.794 118.173 119.914 0.089 0.000 3.177 127 V HA 0.059 4.179 4.120 -0.001 0.000 0.219 127 V C 0.696 176.856 176.094 0.109 0.000 1.344 127 V CA 1.298 63.650 62.300 0.085 0.000 1.324 127 V CB 1.509 33.380 31.823 0.080 0.000 1.165 127 V HN 0.354 nan 8.190 nan 0.000 0.510 128 T N 1.081 115.732 114.554 0.162 0.000 2.799 128 T HA 0.403 4.752 4.350 -0.001 0.000 0.286 128 T C -0.538 174.322 174.700 0.266 0.000 0.973 128 T CA -0.246 61.971 62.100 0.194 0.000 1.035 128 T CB 1.312 70.289 68.868 0.183 0.000 0.932 128 T HN 0.423 nan 8.240 nan 0.000 0.469 129 E N 4.671 124.999 120.200 0.214 0.000 2.175 129 E HA 0.456 4.806 4.350 -0.001 0.000 0.278 129 E C -0.869 175.912 176.600 0.302 0.000 0.969 129 E CA -0.707 55.829 56.400 0.225 0.000 0.796 129 E CB 1.103 30.885 29.700 0.136 0.000 1.104 129 E HN 0.696 nan 8.360 nan 0.000 0.395 130 M N 5.346 125.188 119.600 0.403 0.000 2.190 130 M HA 0.337 4.816 4.480 -0.001 0.000 0.312 130 M C -1.783 174.749 176.300 0.388 0.000 0.990 130 M CA -0.880 54.692 55.300 0.454 0.000 0.927 130 M CB 1.556 34.529 32.600 0.620 0.000 1.571 130 M HN 0.325 nan 8.290 nan 0.000 0.427 131 V N 6.458 126.561 119.914 0.315 0.000 2.398 131 V HA 0.524 4.644 4.120 -0.001 0.000 0.286 131 V C -0.300 175.939 176.094 0.242 0.000 1.026 131 V CA -0.575 61.868 62.300 0.238 0.000 0.868 131 V CB 1.582 33.500 31.823 0.159 0.000 0.982 131 V HN 0.790 nan 8.190 nan 0.000 0.443 132 L N 3.895 125.251 121.223 0.222 0.000 2.362 132 L HA 0.641 4.980 4.340 -0.001 0.000 0.271 132 L C -0.172 176.745 176.870 0.078 0.000 1.002 132 L CA -0.522 54.418 54.840 0.167 0.000 0.818 132 L CB 2.480 44.657 42.059 0.197 0.000 1.298 132 L HN 0.614 nan 8.230 nan 0.000 0.420 133 E N 3.469 123.697 120.200 0.046 0.000 2.129 133 E HA 0.390 4.739 4.350 -0.001 0.000 0.268 133 E C -1.203 175.374 176.600 -0.039 0.000 0.900 133 E CA -0.784 55.621 56.400 0.008 0.000 0.755 133 E CB 1.202 30.914 29.700 0.020 0.000 1.117 133 E HN 0.380 nan 8.360 nan 0.000 0.410 134 M N 2.032 121.601 119.600 -0.053 0.000 2.363 134 M HA 0.396 4.875 4.480 -0.001 0.000 0.343 134 M C -0.530 175.803 176.300 0.056 0.000 1.165 134 M CA -0.723 54.547 55.300 -0.049 0.000 1.046 134 M CB 1.237 33.838 32.600 0.002 0.000 1.648 134 M HN 0.228 nan 8.290 nan 0.000 0.452 135 S N 2.916 118.652 115.700 0.060 0.000 2.538 135 S HA 0.763 5.233 4.470 -0.001 0.000 0.288 135 S C -1.232 173.520 174.600 0.253 0.000 1.108 135 S CA -0.699 57.574 58.200 0.122 0.000 0.971 135 S CB 2.354 65.584 63.200 0.049 0.000 1.041 135 S HN 0.602 nan 8.310 nan 0.000 0.483 136 L N 2.836 124.193 121.223 0.224 0.000 2.349 136 L HA 0.636 4.975 4.340 -0.001 0.000 0.278 136 L C -0.705 176.199 176.870 0.057 0.000 0.996 136 L CA 0.047 55.013 54.840 0.210 0.000 0.825 136 L CB 1.300 43.470 42.059 0.185 0.000 1.243 136 L HN 0.741 nan 8.230 nan 0.000 0.412 137 E N 2.511 122.733 120.200 0.036 0.000 2.392 137 E HA 0.369 4.719 4.350 -0.001 0.000 0.269 137 E C -0.009 176.547 176.600 -0.074 0.000 0.924 137 E CA -0.865 55.521 56.400 -0.023 0.000 0.784 137 E CB 2.298 32.014 29.700 0.027 0.000 1.292 137 E HN 0.340 nan 8.360 nan 0.000 0.447 138 V N 1.093 120.965 119.914 -0.070 0.000 3.041 138 V HA 0.002 4.122 4.120 -0.001 0.000 0.260 138 V C 0.698 176.865 176.094 0.121 0.000 1.105 138 V CA 0.916 63.237 62.300 0.035 0.000 1.125 138 V CB -0.623 31.216 31.823 0.028 0.000 0.730 138 V HN 0.811 nan 8.190 nan 0.000 0.479 139 A N 0.197 123.064 122.820 0.078 0.000 2.627 139 A HA 0.072 4.392 4.320 -0.001 0.000 0.227 139 A C 0.700 178.333 177.584 0.082 0.000 1.068 139 A CA 1.630 53.710 52.037 0.072 0.000 0.825 139 A CB -0.109 18.928 19.000 0.062 0.000 0.938 139 A HN 0.597 nan 8.150 nan 0.000 0.488 140 S N 0.611 116.346 115.700 0.058 0.000 2.908 140 S HA 0.494 4.964 4.470 -0.001 0.000 0.140 140 S C 0.277 174.897 174.600 0.034 0.000 0.890 140 S CA 0.555 58.784 58.200 0.048 0.000 0.995 140 S CB -1.111 62.119 63.200 0.049 0.000 1.660 140 S HN 2.384 nan 8.310 nan 0.000 0.507 141 S N 0.000 115.717 115.700 0.028 0.000 2.498 141 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 141 S CA 0.000 58.212 58.200 0.020 0.000 1.107 141 S CB 0.000 63.209 63.200 0.015 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517