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 1gzx_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY R 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.105 176.094 0.019 0.000 1.182 1 V CA 0.000 62.305 62.300 0.009 0.000 1.235 1 V CB 0.000 31.826 31.823 0.004 0.000 1.184 2 L N 5.697 126.938 121.223 0.031 0.000 2.418 2 L HA 0.520 4.870 4.340 0.017 0.000 0.274 2 L C 0.930 177.815 176.870 0.025 0.000 1.135 2 L CA 1.082 55.946 54.840 0.040 0.000 0.870 2 L CB 1.187 43.286 42.059 0.067 0.000 1.154 2 L HN 0.966 nan 8.230 nan 0.000 0.462 3 S N 4.941 120.652 115.700 0.018 0.000 2.614 3 S HA 0.415 4.895 4.470 0.017 0.000 0.265 3 S C -1.767 172.838 174.600 0.008 0.000 1.303 3 S CA -1.005 57.201 58.200 0.010 0.000 1.000 3 S CB 0.860 64.063 63.200 0.006 0.000 0.935 3 S HN 0.498 nan 8.310 nan 0.000 0.551 4 P HA -0.107 nan 4.420 nan 0.000 0.215 4 P C 1.651 178.949 177.300 -0.003 0.000 1.157 4 P CA 2.198 65.298 63.100 0.000 0.000 0.874 4 P CB -0.308 31.392 31.700 -0.001 0.000 0.790 5 A N -0.085 122.733 122.820 -0.002 0.000 1.883 5 A HA -0.253 4.077 4.320 0.017 0.000 0.217 5 A C 2.062 179.643 177.584 -0.005 0.000 1.186 5 A CA 2.245 54.279 52.037 -0.005 0.000 0.624 5 A CB -1.525 17.472 19.000 -0.005 0.000 0.822 5 A HN 0.113 nan 8.150 nan 0.000 0.444 6 D N -0.173 120.227 120.400 0.001 0.000 2.104 6 D HA -0.150 4.500 4.640 0.017 0.000 0.194 6 D C 1.935 178.228 176.300 -0.010 0.000 0.994 6 D CA 1.645 55.648 54.000 0.006 0.000 0.830 6 D CB -0.305 40.511 40.800 0.027 0.000 0.959 6 D HN 0.535 nan 8.370 nan 0.000 0.452 7 K N 0.047 120.441 120.400 -0.010 0.000 2.097 7 K HA -0.070 4.260 4.320 0.017 0.000 0.206 7 K C 2.203 178.776 176.600 -0.044 0.000 1.049 7 K CA 1.242 57.509 56.287 -0.033 0.000 0.933 7 K CB -0.208 32.281 32.500 -0.017 0.000 0.717 7 K HN 0.033 nan 8.250 nan 0.000 0.442 8 T N 1.432 115.971 114.554 -0.025 0.000 2.746 8 T HA -0.102 4.258 4.350 0.017 0.000 0.267 8 T C 1.535 176.223 174.700 -0.020 0.000 1.039 8 T CA 1.362 63.450 62.100 -0.021 0.000 1.142 8 T CB -0.255 68.606 68.868 -0.012 0.000 0.866 8 T HN 0.209 nan 8.240 nan 0.000 0.444 9 N N 0.890 119.578 118.700 -0.019 0.000 2.142 9 N HA -0.048 4.702 4.740 0.017 0.000 0.186 9 N C 1.963 177.466 175.510 -0.010 0.000 1.023 9 N CA 0.764 53.807 53.050 -0.011 0.000 0.852 9 N CB -0.599 37.882 38.487 -0.010 0.000 0.998 9 N HN 0.236 nan 8.380 nan 0.000 0.424 10 V N 1.842 121.723 119.914 -0.055 0.000 2.379 10 V HA -0.113 4.017 4.120 0.017 0.000 0.245 10 V C 2.209 178.259 176.094 -0.073 0.000 1.044 10 V CA 1.219 63.443 62.300 -0.126 0.000 1.036 10 V CB -0.256 31.348 31.823 -0.365 0.000 0.664 10 V HN 0.191 nan 8.190 nan 0.000 0.453 11 K N 0.817 121.179 120.400 -0.064 0.000 2.057 11 K HA -0.043 4.287 4.320 0.017 0.000 0.207 11 K C 2.296 178.921 176.600 0.042 0.000 1.049 11 K CA 1.584 57.866 56.287 -0.008 0.000 0.931 11 K CB -0.795 31.692 32.500 -0.023 0.000 0.714 11 K HN 0.466 nan 8.250 nan 0.000 0.440 12 A N 1.456 124.290 122.820 0.023 0.000 1.898 12 A HA -0.049 4.281 4.320 0.017 0.000 0.216 12 A C 2.421 180.033 177.584 0.046 0.000 1.181 12 A CA 2.047 54.101 52.037 0.028 0.000 0.620 12 A CB -0.553 18.456 19.000 0.016 0.000 0.819 12 A HN 0.299 nan 8.150 nan 0.000 0.442 13 A N -1.800 121.063 122.820 0.072 0.000 1.897 13 A HA -0.114 4.216 4.320 0.017 0.000 0.215 13 A C 2.109 179.744 177.584 0.085 0.000 1.181 13 A CA 1.129 53.225 52.037 0.098 0.000 0.620 13 A CB -0.831 18.257 19.000 0.146 0.000 0.821 13 A HN 0.795 nan 8.150 nan 0.000 0.443 14 W N 1.029 122.325 121.300 -0.007 0.000 2.374 14 W HA -0.145 4.522 4.660 0.012 0.000 0.288 14 W C 2.058 178.575 176.519 -0.004 0.000 1.218 14 W CA 1.527 58.867 57.345 -0.008 0.000 1.245 14 W CB -0.477 28.939 29.460 -0.074 0.000 1.126 14 W HN 0.397 nan 8.180 nan 0.000 0.545 15 G N 1.147 109.968 108.800 0.035 0.000 2.514 15 G HA2 -0.312 3.658 3.960 0.017 0.000 0.217 15 G HA3 -0.312 3.658 3.960 0.017 0.000 0.217 15 G C 1.569 176.426 174.900 -0.072 0.000 1.198 15 G CA 1.187 46.284 45.100 -0.005 0.000 0.780 15 G HN 0.107 nan 8.290 nan 0.000 0.565 16 K N 0.734 121.099 120.400 -0.059 0.000 2.211 16 K HA -0.009 4.321 4.320 0.017 0.000 0.203 16 K C 2.691 179.236 176.600 -0.093 0.000 1.050 16 K CA 1.112 57.371 56.287 -0.047 0.000 0.945 16 K CB -0.827 31.676 32.500 0.005 0.000 0.732 16 K HN 0.417 nan 8.250 nan 0.000 0.451 17 V N 0.132 119.903 119.914 -0.239 0.000 2.287 17 V HA -0.152 3.978 4.120 0.017 0.000 0.248 17 V C 1.588 177.446 176.094 -0.394 0.000 1.053 17 V CA 2.440 64.517 62.300 -0.372 0.000 1.027 17 V CB -1.208 30.179 31.823 -0.727 0.000 0.646 17 V HN 0.467 nan 8.190 nan 0.000 0.447 18 G N 0.524 109.092 108.800 -0.386 0.000 2.665 18 G HA2 -0.396 3.574 3.960 0.017 0.000 0.326 18 G HA3 -0.396 3.574 3.960 0.017 0.000 0.326 18 G C 1.309 175.997 174.900 -0.353 0.000 1.231 18 G CA 1.687 46.616 45.100 -0.286 0.000 0.992 18 G HN 1.871 nan 8.290 nan 0.000 0.549 19 A N -0.428 122.133 122.820 -0.432 0.000 2.239 19 A HA 0.264 4.594 4.320 0.017 0.000 0.209 19 A C 1.586 178.683 177.584 -0.810 0.000 1.171 19 A CA 1.786 53.504 52.037 -0.531 0.000 0.768 19 A CB -0.421 18.279 19.000 -0.499 0.000 0.790 19 A HN 0.723 nan 8.150 nan 0.000 0.478 20 H N -1.531 117.215 119.070 -0.540 0.000 2.652 20 H HA 0.327 4.893 4.556 0.017 0.000 0.274 20 H C 2.202 176.998 175.328 -0.887 0.000 1.021 20 H CA 0.522 56.084 56.048 -0.810 0.000 1.187 20 H CB -0.076 28.801 29.762 -1.475 0.000 1.505 20 H HN 0.507 nan 8.280 nan 0.000 0.530 21 A N 1.443 123.926 122.820 -0.561 0.000 1.909 21 A HA -0.244 4.086 4.320 0.017 0.000 0.221 21 A C 2.733 180.280 177.584 -0.062 0.000 1.223 21 A CA 2.223 54.087 52.037 -0.288 0.000 0.658 21 A CB -1.319 17.622 19.000 -0.099 0.000 0.831 21 A HN 0.473 nan 8.150 nan 0.000 0.462 22 G N -0.624 108.148 108.800 -0.047 0.000 2.418 22 G HA2 -0.261 3.709 3.960 0.017 0.000 0.217 22 G HA3 -0.261 3.709 3.960 0.017 0.000 0.217 22 G C 1.492 176.416 174.900 0.041 0.000 1.158 22 G CA 1.298 46.407 45.100 0.016 0.000 0.771 22 G HN 0.816 nan 8.290 nan 0.000 0.545 23 E N -0.644 119.562 120.200 0.010 0.000 2.107 23 E HA -0.099 4.261 4.350 0.017 0.000 0.191 23 E C 2.024 178.746 176.600 0.202 0.000 0.982 23 E CA 0.489 56.943 56.400 0.089 0.000 0.809 23 E CB -0.435 29.324 29.700 0.098 0.000 0.756 23 E HN 0.707 nan 8.360 nan 0.000 0.459 24 Y N 0.352 120.616 120.300 -0.059 0.000 2.184 24 Y HA -0.024 4.538 4.550 0.019 0.000 0.290 24 Y C 2.694 178.602 175.900 0.014 0.000 1.129 24 Y CA 0.209 58.261 58.100 -0.081 0.000 1.144 24 Y CB -0.260 38.094 38.460 -0.177 0.000 0.995 24 Y HN 0.237 nan 8.280 nan 0.000 0.513 25 G N 0.338 109.260 108.800 0.203 0.000 2.446 25 G HA2 -0.291 3.679 3.960 0.017 0.000 0.217 25 G HA3 -0.291 3.679 3.960 0.017 0.000 0.217 25 G C 1.855 176.821 174.900 0.111 0.000 1.168 25 G CA 1.064 46.258 45.100 0.155 0.000 0.771 25 G HN 0.442 nan 8.290 nan 0.000 0.551 26 A N 0.639 123.527 122.820 0.114 0.000 1.883 26 A HA -0.111 4.219 4.320 0.017 0.000 0.217 26 A C 2.176 179.817 177.584 0.095 0.000 1.186 26 A CA 2.149 54.254 52.037 0.113 0.000 0.624 26 A CB -0.547 18.524 19.000 0.119 0.000 0.822 26 A HN 0.490 nan 8.150 nan 0.000 0.444 27 E N -0.373 119.887 120.200 0.101 0.000 2.077 27 E HA -0.127 4.233 4.350 0.017 0.000 0.193 27 E C 2.168 178.781 176.600 0.021 0.000 0.989 27 E CA 0.995 57.443 56.400 0.080 0.000 0.800 27 E CB -0.236 29.525 29.700 0.102 0.000 0.746 27 E HN 0.552 nan 8.360 nan 0.000 0.452 28 A N 0.947 123.779 122.820 0.019 0.000 1.930 28 A HA -0.122 4.208 4.320 0.017 0.000 0.217 28 A C 2.179 179.702 177.584 -0.101 0.000 1.175 28 A CA 0.831 52.856 52.037 -0.019 0.000 0.627 28 A CB -0.506 18.503 19.000 0.017 0.000 0.815 28 A HN 0.289 nan 8.150 nan 0.000 0.443 29 L N -0.997 120.148 121.223 -0.131 0.000 2.027 29 L HA -0.182 4.168 4.340 0.017 0.000 0.206 29 L C 2.706 179.268 176.870 -0.514 0.000 1.074 29 L CA 1.811 56.419 54.840 -0.386 0.000 0.745 29 L CB -0.460 41.469 42.059 -0.217 0.000 0.898 29 L HN 0.573 nan 8.230 nan 0.000 0.433 30 E N 0.212 120.319 120.200 -0.155 0.000 2.085 30 E HA -0.257 4.103 4.350 0.017 0.000 0.194 30 E C 2.326 178.903 176.600 -0.038 0.000 0.994 30 E CA 1.237 57.636 56.400 -0.002 0.000 0.801 30 E CB 0.112 29.852 29.700 0.067 0.000 0.743 30 E HN 0.368 nan 8.360 nan 0.000 0.453 31 R N -0.096 120.364 120.500 -0.068 0.000 2.091 31 R HA -0.145 4.205 4.340 0.017 0.000 0.238 31 R C 2.555 178.829 176.300 -0.043 0.000 1.136 31 R CA 1.613 57.677 56.100 -0.060 0.000 0.959 31 R CB -0.344 29.925 30.300 -0.053 0.000 0.856 31 R HN 0.326 nan 8.270 nan 0.000 0.437 32 M N 0.010 119.573 119.600 -0.061 0.000 2.065 32 M HA -0.193 4.297 4.480 0.017 0.000 0.259 32 M C 1.792 178.134 176.300 0.069 0.000 1.071 32 M CA 1.887 57.201 55.300 0.023 0.000 1.109 32 M CB -0.158 32.317 32.600 -0.210 0.000 1.313 32 M HN 0.025 nan 8.290 nan 0.000 0.408 33 F N 0.541 120.518 119.950 0.044 0.000 2.161 33 F HA -0.228 4.310 4.527 0.019 0.000 0.300 33 F C 2.226 178.029 175.800 0.004 0.000 1.089 33 F CA 1.284 59.295 58.000 0.019 0.000 1.282 33 F CB -1.153 37.831 39.000 -0.027 0.000 1.010 33 F HN 0.175 nan 8.300 nan 0.000 0.485 34 L N -1.180 120.131 121.223 0.148 0.000 2.068 34 L HA -0.129 4.221 4.340 0.017 0.000 0.204 34 L C 2.276 179.085 176.870 -0.102 0.000 1.076 34 L CA 1.245 56.097 54.840 0.019 0.000 0.753 34 L CB -0.623 41.425 42.059 -0.017 0.000 0.910 34 L HN 0.007 nan 8.230 nan 0.000 0.439 35 S N -0.814 114.732 115.700 -0.255 0.000 2.489 35 S HA 0.062 4.542 4.470 0.017 0.000 0.228 35 S C 0.135 174.251 174.600 -0.806 0.000 0.995 35 S CA 0.540 58.380 58.200 -0.600 0.000 0.934 35 S CB -0.003 62.677 63.200 -0.867 0.000 0.771 35 S HN 0.229 nan 8.310 nan 0.000 0.522 36 F N 0.852 120.840 119.950 0.063 0.000 2.971 36 F HA 0.342 4.874 4.527 0.010 0.000 0.373 36 F C -2.332 173.532 175.800 0.105 0.000 1.288 36 F CA -1.943 56.099 58.000 0.069 0.000 1.204 36 F CB 1.253 40.290 39.000 0.062 0.000 1.852 36 F HN -0.123 nan 8.300 nan 0.000 0.624 37 P HA -0.155 nan 4.420 nan 0.000 0.226 37 P C 1.585 178.988 177.300 0.170 0.000 1.146 37 P CA 1.451 64.652 63.100 0.168 0.000 0.773 37 P CB -0.173 31.580 31.700 0.087 0.000 0.772 38 T N -2.858 111.808 114.554 0.186 0.000 2.867 38 T HA -0.131 4.229 4.350 0.017 0.000 0.268 38 T C 1.815 176.632 174.700 0.195 0.000 1.057 38 T CA 1.935 64.123 62.100 0.145 0.000 1.136 38 T CB -1.772 67.170 68.868 0.122 0.000 0.874 38 T HN 0.238 nan 8.240 nan 0.000 0.466 39 T N 0.532 115.268 114.554 0.304 0.000 2.929 39 T HA -0.032 4.328 4.350 0.017 0.000 0.271 39 T C 1.799 176.814 174.700 0.527 0.000 1.085 39 T CA 0.831 63.199 62.100 0.447 0.000 1.125 39 T CB -0.572 68.538 68.868 0.404 0.000 0.874 39 T HN 0.468 nan 8.240 nan 0.000 0.494 40 K N 1.317 121.916 120.400 0.332 0.000 2.442 40 K HA -0.059 4.271 4.320 0.017 0.000 0.198 40 K C 2.584 179.226 176.600 0.069 0.000 1.044 40 K CA 1.489 57.837 56.287 0.102 0.000 0.948 40 K CB -0.516 31.939 32.500 -0.076 0.000 0.762 40 K HN 0.725 nan 8.250 nan 0.000 0.472 41 T N -1.749 112.803 114.554 -0.003 0.000 2.929 41 T HA -0.158 4.202 4.350 0.017 0.000 0.271 41 T C 1.521 176.021 174.700 -0.334 0.000 1.085 41 T CA 0.930 62.905 62.100 -0.208 0.000 1.125 41 T CB -0.269 68.418 68.868 -0.302 0.000 0.874 41 T HN 0.182 nan 8.240 nan 0.000 0.494 42 Y N -0.027 120.271 120.300 -0.002 0.000 2.510 42 Y HA 0.417 4.977 4.550 0.016 0.000 0.273 42 Y C 0.604 176.120 175.900 -0.640 0.000 1.119 42 Y CA -0.902 57.019 58.100 -0.298 0.000 1.286 42 Y CB 0.162 38.391 38.460 -0.384 0.000 1.061 42 Y HN 0.244 nan 8.280 nan 0.000 0.542 43 F N 0.812 120.725 119.950 -0.061 0.000 2.831 43 F HA 0.358 4.895 4.527 0.016 0.000 0.355 43 F C -1.692 173.973 175.800 -0.224 0.000 1.341 43 F CA -2.556 55.215 58.000 -0.382 0.000 1.201 43 F CB 0.290 38.820 39.000 -0.782 0.000 1.058 43 F HN -0.101 nan 8.300 nan 0.000 0.514 44 P HA -0.189 nan 4.420 nan 0.000 0.221 44 P C 1.246 178.654 177.300 0.180 0.000 1.150 44 P CA 1.628 64.793 63.100 0.109 0.000 0.800 44 P CB -0.055 31.683 31.700 0.063 0.000 0.787 45 H N -1.856 117.267 119.070 0.088 0.000 2.535 45 H HA 0.168 4.734 4.556 0.016 0.000 0.273 45 H C 0.738 176.249 175.328 0.305 0.000 0.983 45 H CA -0.372 55.775 56.048 0.164 0.000 1.238 45 H CB -1.388 28.476 29.762 0.169 0.000 1.412 45 H HN 0.139 nan 8.280 nan 0.000 0.562 46 F N 1.869 121.600 119.950 -0.365 0.000 2.371 46 F HA 0.136 4.673 4.527 0.017 0.000 0.329 46 F C 0.617 176.343 175.800 -0.123 0.000 1.107 46 F CA -1.197 56.663 58.000 -0.233 0.000 1.137 46 F CB 1.063 39.929 39.000 -0.223 0.000 1.214 46 F HN 0.014 nan 8.300 nan 0.000 0.536 47 D N 3.192 123.631 120.400 0.065 0.000 2.316 47 D HA 0.190 4.840 4.640 0.017 0.000 0.245 47 D C -0.044 176.284 176.300 0.047 0.000 1.171 47 D CA 0.079 54.093 54.000 0.024 0.000 0.856 47 D CB 0.651 41.444 40.800 -0.012 0.000 1.090 47 D HN 0.424 nan 8.370 nan 0.000 0.476 48 L N 2.735 123.963 121.223 0.009 0.000 2.769 48 L HA 0.153 4.503 4.340 0.017 0.000 0.240 48 L C 0.869 177.765 176.870 0.044 0.000 1.163 48 L CA -0.428 54.403 54.840 -0.015 0.000 0.962 48 L CB -0.164 41.747 42.059 -0.247 0.000 1.258 48 L HN 0.342 nan 8.230 nan 0.000 0.513 49 S N -1.407 114.323 115.700 0.050 0.000 2.568 49 S HA -0.004 4.476 4.470 0.017 0.000 0.282 49 S C 0.181 174.863 174.600 0.136 0.000 1.338 49 S CA -0.391 57.854 58.200 0.075 0.000 1.045 49 S CB 0.470 63.697 63.200 0.046 0.000 0.873 49 S HN 0.280 nan 8.310 nan 0.000 0.516 50 H N 1.672 120.763 119.070 0.036 0.000 3.070 50 H HA 0.353 4.919 4.556 0.017 0.000 0.313 50 H C 1.623 176.973 175.328 0.035 0.000 0.997 50 H CA 1.174 57.247 56.048 0.042 0.000 1.438 50 H CB -0.178 29.602 29.762 0.031 0.000 1.455 50 H HN 1.189 nan 8.280 nan 0.000 0.575 51 G N 3.028 111.748 108.800 -0.134 0.000 2.195 51 G HA2 -0.302 3.668 3.960 0.017 0.000 0.246 51 G HA3 -0.302 3.668 3.960 0.017 0.000 0.246 51 G C 0.509 175.377 174.900 -0.054 0.000 0.984 51 G CA 0.509 45.487 45.100 -0.203 0.000 0.633 51 G HN 1.072 nan 8.290 nan 0.000 0.525 52 S N 0.723 116.426 115.700 0.006 0.000 2.673 52 S HA 0.444 4.924 4.470 0.017 0.000 0.308 52 S C 1.935 176.534 174.600 -0.002 0.000 1.246 52 S CA 0.749 58.953 58.200 0.005 0.000 1.077 52 S CB 1.010 64.227 63.200 0.028 0.000 0.814 52 S HN 1.844 nan 8.310 nan 0.000 0.503 53 A N 4.726 127.529 122.820 -0.029 0.000 1.986 53 A HA -0.167 4.163 4.320 0.017 0.000 0.220 53 A C 2.227 179.779 177.584 -0.054 0.000 1.171 53 A CA 1.865 53.883 52.037 -0.033 0.000 0.640 53 A CB -0.626 18.350 19.000 -0.040 0.000 0.811 53 A HN 0.982 nan 8.150 nan 0.000 0.451 54 Q N -0.699 119.031 119.800 -0.117 0.000 2.049 54 Q HA -0.079 4.271 4.340 0.017 0.000 0.198 54 Q C 2.150 178.079 176.000 -0.118 0.000 0.971 54 Q CA 1.470 57.101 55.803 -0.288 0.000 0.833 54 Q CB -0.416 27.918 28.738 -0.674 0.000 0.896 54 Q HN 0.472 nan 8.270 nan 0.000 0.434 55 V N 1.684 121.620 119.914 0.037 0.000 2.287 55 V HA -0.296 3.834 4.120 0.017 0.000 0.248 55 V C 2.078 178.281 176.094 0.182 0.000 1.053 55 V CA 2.018 64.448 62.300 0.218 0.000 1.027 55 V CB -0.476 31.498 31.823 0.251 0.000 0.646 55 V HN 0.302 nan 8.190 nan 0.000 0.447 56 K N 0.274 120.738 120.400 0.107 0.000 2.032 56 K HA -0.127 4.203 4.320 0.017 0.000 0.209 56 K C 2.279 178.934 176.600 0.091 0.000 1.048 56 K CA 1.563 57.902 56.287 0.086 0.000 0.927 56 K CB -0.851 31.679 32.500 0.049 0.000 0.712 56 K HN 0.542 nan 8.250 nan 0.000 0.441 57 G N 0.388 109.233 108.800 0.076 0.000 2.476 57 G HA2 -0.337 3.633 3.960 0.017 0.000 0.218 57 G HA3 -0.337 3.633 3.960 0.017 0.000 0.218 57 G C 1.364 176.356 174.900 0.153 0.000 1.164 57 G CA 1.573 46.721 45.100 0.080 0.000 0.768 57 G HN 0.400 nan 8.290 nan 0.000 0.560 58 H N 0.277 119.437 119.070 0.150 0.000 2.403 58 H HA 0.121 4.687 4.556 0.016 0.000 0.298 58 H C 2.693 178.136 175.328 0.192 0.000 1.059 58 H CA 1.535 57.733 56.048 0.251 0.000 1.363 58 H CB -0.371 29.689 29.762 0.496 0.000 1.410 58 H HN 0.246 nan 8.280 nan 0.000 0.528 59 G N 0.220 109.101 108.800 0.134 0.000 2.422 59 G HA2 -0.287 3.683 3.960 0.017 0.000 0.218 59 G HA3 -0.287 3.683 3.960 0.017 0.000 0.218 59 G C 1.683 176.615 174.900 0.052 0.000 1.146 59 G CA 0.847 45.997 45.100 0.083 0.000 0.769 59 G HN 0.297 nan 8.290 nan 0.000 0.547 60 K N 0.504 120.935 120.400 0.052 0.000 2.026 60 K HA 0.009 4.339 4.320 0.017 0.000 0.208 60 K C 2.563 179.182 176.600 0.032 0.000 1.048 60 K CA 1.264 57.578 56.287 0.045 0.000 0.929 60 K CB -0.095 32.429 32.500 0.041 0.000 0.713 60 K HN 0.235 nan 8.250 nan 0.000 0.439 61 K N -0.113 120.284 120.400 -0.005 0.000 2.097 61 K HA -0.090 4.240 4.320 0.017 0.000 0.206 61 K C 1.951 178.536 176.600 -0.025 0.000 1.049 61 K CA 1.317 57.596 56.287 -0.014 0.000 0.933 61 K CB -0.118 32.363 32.500 -0.031 0.000 0.717 61 K HN -0.060 nan 8.250 nan 0.000 0.442 62 V N 1.606 121.465 119.914 -0.092 0.000 2.358 62 V HA -0.249 3.881 4.120 0.017 0.000 0.246 62 V C 2.411 178.540 176.094 0.058 0.000 1.047 62 V CA 1.951 64.234 62.300 -0.029 0.000 1.035 62 V CB -0.725 31.064 31.823 -0.058 0.000 0.658 62 V HN 0.354 nan 8.190 nan 0.000 0.452 63 A N 0.188 123.076 122.820 0.113 0.000 1.873 63 A HA -0.304 4.026 4.320 0.017 0.000 0.218 63 A C 2.015 179.727 177.584 0.213 0.000 1.193 63 A CA 2.267 54.449 52.037 0.242 0.000 0.629 63 A CB -0.796 18.328 19.000 0.207 0.000 0.826 63 A HN 0.528 nan 8.150 nan 0.000 0.447 64 D N -0.052 120.427 120.400 0.131 0.000 2.133 64 D HA -0.117 4.533 4.640 0.017 0.000 0.195 64 D C 2.236 178.577 176.300 0.069 0.000 0.997 64 D CA 1.696 55.757 54.000 0.101 0.000 0.840 64 D CB -0.516 40.327 40.800 0.073 0.000 0.947 64 D HN 0.447 nan 8.370 nan 0.000 0.452 65 A N 0.493 123.341 122.820 0.047 0.000 1.902 65 A HA -0.150 4.180 4.320 0.017 0.000 0.217 65 A C 2.120 179.692 177.584 -0.021 0.000 1.181 65 A CA 0.946 52.998 52.037 0.024 0.000 0.623 65 A CB -0.591 18.424 19.000 0.025 0.000 0.818 65 A HN 0.143 nan 8.150 nan 0.000 0.443 66 L N -0.267 120.914 121.223 -0.071 0.000 2.017 66 L HA -0.107 4.243 4.340 0.017 0.000 0.208 66 L C 2.707 179.361 176.870 -0.359 0.000 1.073 66 L CA 2.414 57.110 54.840 -0.240 0.000 0.745 66 L CB -1.588 40.219 42.059 -0.419 0.000 0.894 66 L HN 0.378 nan 8.230 nan 0.000 0.432 67 T N -0.571 113.828 114.554 -0.259 0.000 2.699 67 T HA -0.248 4.112 4.350 0.017 0.000 0.268 67 T C 1.673 176.342 174.700 -0.053 0.000 1.036 67 T CA 1.840 63.870 62.100 -0.116 0.000 1.147 67 T CB -0.333 68.665 68.868 0.217 0.000 0.862 67 T HN 0.455 nan 8.240 nan 0.000 0.446 68 N N 1.002 119.710 118.700 0.014 0.000 2.270 68 N HA 0.011 4.761 4.740 0.017 0.000 0.181 68 N C 1.873 177.460 175.510 0.129 0.000 1.016 68 N CA 1.173 54.283 53.050 0.100 0.000 0.870 68 N CB -0.292 38.264 38.487 0.116 0.000 0.979 68 N HN 0.319 nan 8.380 nan 0.000 0.431 69 A N 0.041 122.906 122.820 0.075 0.000 1.969 69 A HA 0.006 4.336 4.320 0.017 0.000 0.218 69 A C 2.294 179.973 177.584 0.158 0.000 1.169 69 A CA 1.202 53.320 52.037 0.136 0.000 0.635 69 A CB -0.691 18.357 19.000 0.079 0.000 0.810 69 A HN 0.208 nan 8.150 nan 0.000 0.445 70 V N -0.086 119.843 119.914 0.025 0.000 2.358 70 V HA -0.237 3.893 4.120 0.017 0.000 0.246 70 V C 3.035 179.058 176.094 -0.118 0.000 1.047 70 V CA 1.835 64.037 62.300 -0.163 0.000 1.035 70 V CB -1.197 30.410 31.823 -0.361 0.000 0.658 70 V HN 0.590 nan 8.190 nan 0.000 0.452 71 A N -1.350 121.389 122.820 -0.135 0.000 1.978 71 A HA -0.196 4.134 4.320 0.017 0.000 0.220 71 A C 1.634 178.885 177.584 -0.555 0.000 1.170 71 A CA 1.555 53.417 52.037 -0.292 0.000 0.636 71 A CB -0.435 18.391 19.000 -0.290 0.000 0.810 71 A HN 0.707 nan 8.150 nan 0.000 0.448 72 H N -0.698 118.377 119.070 0.007 0.000 2.587 72 H HA 0.231 4.796 4.556 0.016 0.000 0.245 72 H C 1.452 176.794 175.328 0.024 0.000 1.238 72 H CA 0.454 56.510 56.048 0.013 0.000 0.963 72 H CB 0.107 29.877 29.762 0.014 0.000 1.904 72 H HN 0.291 nan 8.280 nan 0.000 0.584 73 V N -1.284 118.665 119.914 0.059 0.000 2.439 73 V HA -0.245 3.885 4.120 0.017 0.000 0.253 73 V C 1.516 177.661 176.094 0.085 0.000 1.074 73 V CA 1.851 64.202 62.300 0.084 0.000 1.076 73 V CB -0.045 31.797 31.823 0.031 0.000 0.664 73 V HN 0.332 nan 8.190 nan 0.000 0.461 74 D N -0.108 120.334 120.400 0.070 0.000 2.355 74 D HA 0.007 4.657 4.640 0.017 0.000 0.218 74 D C 0.638 176.977 176.300 0.065 0.000 1.004 74 D CA 1.147 55.181 54.000 0.057 0.000 0.880 74 D CB 0.267 41.092 40.800 0.042 0.000 0.911 74 D HN 0.591 nan 8.370 nan 0.000 0.528 75 D N -0.232 120.224 120.400 0.093 0.000 2.952 75 D HA 0.160 4.810 4.640 0.017 0.000 0.373 75 D C 1.399 177.728 176.300 0.049 0.000 1.360 75 D CA -0.126 53.910 54.000 0.061 0.000 0.788 75 D CB 0.113 40.948 40.800 0.058 0.000 1.192 75 D HN -0.151 nan 8.370 nan 0.000 0.462 76 M N -0.044 119.587 119.600 0.051 0.000 2.149 76 M HA -0.030 4.460 4.480 0.017 0.000 0.261 76 M C -0.860 175.432 176.300 -0.013 0.000 1.064 76 M CA 1.572 56.889 55.300 0.030 0.000 1.102 76 M CB -0.932 31.683 32.600 0.026 0.000 1.369 76 M HN 0.096 nan 8.290 nan 0.000 0.408 77 P HA -0.123 nan 4.420 nan 0.000 0.215 77 P C 0.385 177.667 177.300 -0.030 0.000 1.153 77 P CA 1.439 64.521 63.100 -0.029 0.000 0.853 77 P CB -0.125 31.561 31.700 -0.023 0.000 0.788 78 N N -0.850 117.830 118.700 -0.034 0.000 2.220 78 N HA 0.005 4.755 4.740 0.017 0.000 0.182 78 N C 1.821 177.282 175.510 -0.082 0.000 1.023 78 N CA 0.757 53.778 53.050 -0.049 0.000 0.856 78 N CB -0.581 37.878 38.487 -0.047 0.000 0.997 78 N HN -0.038 nan 8.380 nan 0.000 0.429 79 A N 0.821 123.574 122.820 -0.112 0.000 1.978 79 A HA -0.066 4.264 4.320 0.017 0.000 0.220 79 A C 1.753 179.291 177.584 -0.076 0.000 1.170 79 A CA 1.231 53.164 52.037 -0.173 0.000 0.636 79 A CB -0.463 18.422 19.000 -0.193 0.000 0.810 79 A HN 0.232 nan 8.150 nan 0.000 0.448 80 L N -0.229 120.967 121.223 -0.044 0.000 2.766 80 L HA 0.039 4.389 4.340 0.017 0.000 0.242 80 L C 2.333 179.195 176.870 -0.014 0.000 1.136 80 L CA 0.644 55.469 54.840 -0.025 0.000 0.933 80 L CB 0.010 42.045 42.059 -0.040 0.000 1.241 80 L HN 0.456 nan 8.230 nan 0.000 0.522 81 S N 1.138 116.828 115.700 -0.017 0.000 2.413 81 S HA -0.322 4.158 4.470 0.017 0.000 0.237 81 S C 2.088 176.701 174.600 0.022 0.000 1.044 81 S CA 1.437 59.637 58.200 0.000 0.000 1.024 81 S CB -0.347 62.852 63.200 -0.001 0.000 0.829 81 S HN 0.421 nan 8.310 nan 0.000 0.475 82 A N 1.103 123.938 122.820 0.025 0.000 1.929 82 A HA 0.246 4.576 4.320 0.017 0.000 0.216 82 A C 2.207 179.835 177.584 0.073 0.000 1.176 82 A CA 1.298 53.361 52.037 0.044 0.000 0.628 82 A CB -0.672 18.350 19.000 0.037 0.000 0.816 82 A HN 0.511 nan 8.150 nan 0.000 0.444 83 L N 0.058 121.332 121.223 0.084 0.000 2.179 83 L HA -0.024 4.326 4.340 0.017 0.000 0.208 83 L C 2.520 179.499 176.870 0.183 0.000 1.096 83 L CA 2.034 56.978 54.840 0.173 0.000 0.779 83 L CB -0.345 41.806 42.059 0.153 0.000 0.922 83 L HN 0.334 nan 8.230 nan 0.000 0.443 84 S N -0.422 115.324 115.700 0.076 0.000 2.368 84 S HA -0.188 4.292 4.470 0.017 0.000 0.225 84 S C 1.561 176.173 174.600 0.021 0.000 1.030 84 S CA 1.366 59.596 58.200 0.050 0.000 0.999 84 S CB -0.536 62.664 63.200 0.000 0.000 0.844 84 S HN 0.489 nan 8.310 nan 0.000 0.459 85 D N 1.417 121.834 120.400 0.028 0.000 2.117 85 D HA -0.062 4.588 4.640 0.017 0.000 0.197 85 D C 1.910 178.206 176.300 -0.007 0.000 0.987 85 D CA 0.620 54.641 54.000 0.035 0.000 0.829 85 D CB -0.507 40.379 40.800 0.143 0.000 0.961 85 D HN 0.254 nan 8.370 nan 0.000 0.460 86 L N 0.790 122.034 121.223 0.035 0.000 1.943 86 L HA -0.227 4.123 4.340 0.017 0.000 0.215 86 L C 2.162 178.970 176.870 -0.104 0.000 1.074 86 L CA 2.022 56.854 54.840 -0.013 0.000 0.759 86 L CB -0.845 41.223 42.059 0.015 0.000 0.888 86 L HN 0.024 nan 8.230 nan 0.000 0.433 87 H N -0.532 118.530 119.070 -0.013 0.000 2.387 87 H HA -0.080 4.487 4.556 0.018 0.000 0.299 87 H C 2.072 177.300 175.328 -0.168 0.000 1.099 87 H CA 1.737 57.806 56.048 0.034 0.000 1.315 87 H CB -0.457 29.445 29.762 0.234 0.000 1.380 87 H HN 0.561 nan 8.280 nan 0.000 0.513 88 A N -0.317 122.317 122.820 -0.309 0.000 1.898 88 A HA -0.085 4.245 4.320 0.017 0.000 0.214 88 A C 1.396 178.471 177.584 -0.848 0.000 1.183 88 A CA 1.525 53.021 52.037 -0.902 0.000 0.622 88 A CB -0.201 18.223 19.000 -0.961 0.000 0.824 88 A HN 0.570 nan 8.150 nan 0.000 0.444 89 H N -2.918 116.028 119.070 -0.206 0.000 3.058 89 H HA 0.204 4.770 4.556 0.018 0.000 0.258 89 H C 1.734 176.992 175.328 -0.117 0.000 1.015 89 H CA 0.780 56.734 56.048 -0.156 0.000 1.210 89 H CB 0.629 30.332 29.762 -0.098 0.000 1.481 89 H HN 0.371 nan 8.280 nan 0.000 0.492 90 K N 1.192 121.577 120.400 -0.024 0.000 2.216 90 K HA 0.150 4.480 4.320 0.017 0.000 0.207 90 K C 1.588 178.140 176.600 -0.080 0.000 1.041 90 K CA 0.658 56.922 56.287 -0.038 0.000 0.966 90 K CB -0.133 32.347 32.500 -0.033 0.000 0.955 90 K HN 0.131 nan 8.250 nan 0.000 0.468 91 L N 0.791 121.939 121.223 -0.126 0.000 2.023 91 L HA 0.095 4.445 4.340 0.017 0.000 0.205 91 L C 0.243 177.075 176.870 -0.063 0.000 1.073 91 L CA 0.768 55.529 54.840 -0.132 0.000 0.745 91 L CB -0.351 41.566 42.059 -0.238 0.000 0.900 91 L HN 0.220 nan 8.230 nan 0.000 0.435 92 R N -0.265 120.182 120.500 -0.088 0.000 3.209 92 R HA -0.119 4.231 4.340 0.017 0.000 0.252 92 R C -0.849 175.537 176.300 0.144 0.000 0.958 92 R CA -0.141 55.932 56.100 -0.045 0.000 0.651 92 R CB -2.538 27.735 30.300 -0.045 0.000 1.142 92 R HN 0.138 nan 8.270 nan 0.000 0.441 93 V N 1.336 121.328 119.914 0.130 0.000 2.488 93 V HA 0.059 4.189 4.120 0.017 0.000 0.277 93 V C 1.137 177.400 176.094 0.281 0.000 1.046 93 V CA -0.295 61.936 62.300 -0.116 0.000 0.986 93 V CB 1.405 33.035 31.823 -0.322 0.000 0.989 93 V HN 0.221 nan 8.190 nan 0.000 0.475 94 D N 6.611 127.142 120.400 0.219 0.000 2.424 94 D HA 0.106 4.756 4.640 0.017 0.000 0.244 94 D C -1.584 174.843 176.300 0.212 0.000 1.134 94 D CA -1.500 52.647 54.000 0.244 0.000 0.881 94 D CB 2.148 43.087 40.800 0.231 0.000 1.191 94 D HN 0.220 nan 8.370 nan 0.000 0.445 95 P HA -0.176 nan 4.420 nan 0.000 0.217 95 P C 1.550 178.952 177.300 0.169 0.000 1.148 95 P CA 1.092 64.250 63.100 0.096 0.000 0.828 95 P CB 0.009 31.620 31.700 -0.147 0.000 0.783 96 V N -2.370 117.595 119.914 0.085 0.000 2.469 96 V HA -0.247 3.883 4.120 0.017 0.000 0.251 96 V C 1.458 177.558 176.094 0.009 0.000 1.064 96 V CA 2.150 64.471 62.300 0.035 0.000 1.066 96 V CB -2.050 29.781 31.823 0.012 0.000 0.667 96 V HN 0.043 nan 8.190 nan 0.000 0.461 97 N N 0.106 118.810 118.700 0.008 0.000 2.550 97 N HA 0.106 4.856 4.740 0.017 0.000 0.186 97 N C 1.252 176.615 175.510 -0.244 0.000 1.110 97 N CA 1.137 54.108 53.050 -0.131 0.000 0.912 97 N CB -0.386 38.014 38.487 -0.145 0.000 0.968 97 N HN 0.585 nan 8.380 nan 0.000 0.448 98 F N 0.797 120.686 119.950 -0.101 0.000 2.293 98 F HA 0.064 4.599 4.527 0.013 0.000 0.297 98 F C 1.928 177.669 175.800 -0.098 0.000 1.089 98 F CA 0.618 58.553 58.000 -0.107 0.000 1.377 98 F CB 0.161 39.077 39.000 -0.141 0.000 1.051 98 F HN -0.160 nan 8.300 nan 0.000 0.511 99 K N 0.658 121.090 120.400 0.055 0.000 2.057 99 K HA -0.074 4.256 4.320 0.017 0.000 0.206 99 K C 1.958 178.509 176.600 -0.082 0.000 1.050 99 K CA 1.186 57.465 56.287 -0.013 0.000 0.935 99 K CB -0.805 31.669 32.500 -0.042 0.000 0.715 99 K HN 0.228 nan 8.250 nan 0.000 0.439 100 L N 0.036 121.132 121.223 -0.211 0.000 2.072 100 L HA -0.066 4.284 4.340 0.017 0.000 0.205 100 L C 2.325 179.132 176.870 -0.105 0.000 1.079 100 L CA 0.865 55.473 54.840 -0.386 0.000 0.752 100 L CB -0.430 41.201 42.059 -0.714 0.000 0.906 100 L HN 0.135 nan 8.230 nan 0.000 0.436 101 L N -0.571 120.594 121.223 -0.096 0.000 2.056 101 L HA -0.169 4.181 4.340 0.017 0.000 0.207 101 L C 2.700 179.583 176.870 0.022 0.000 1.078 101 L CA 1.221 56.035 54.840 -0.043 0.000 0.749 101 L CB -0.091 41.908 42.059 -0.100 0.000 0.901 101 L HN 0.276 nan 8.230 nan 0.000 0.433 102 S N -0.999 114.724 115.700 0.039 0.000 2.374 102 S HA -0.306 4.174 4.470 0.017 0.000 0.227 102 S C 1.763 176.433 174.600 0.116 0.000 1.037 102 S CA 1.738 59.986 58.200 0.078 0.000 1.024 102 S CB -0.548 62.699 63.200 0.078 0.000 0.861 102 S HN 0.634 nan 8.310 nan 0.000 0.456 103 H N 0.626 119.723 119.070 0.045 0.000 2.319 103 H HA -0.087 4.472 4.556 0.006 0.000 0.299 103 H C 2.095 177.473 175.328 0.083 0.000 1.092 103 H CA 1.920 58.016 56.048 0.081 0.000 1.302 103 H CB -0.693 29.122 29.762 0.087 0.000 1.373 103 H HN 0.392 nan 8.280 nan 0.000 0.497 104 C N -0.076 119.241 119.300 0.028 0.000 2.432 104 C HA -0.028 4.442 4.460 0.017 0.000 0.280 104 C C 2.736 177.689 174.990 -0.061 0.000 1.353 104 C CA 0.469 59.473 59.018 -0.022 0.000 1.766 104 C CB -1.088 26.701 27.740 0.080 0.000 1.924 104 C HN 0.537 nan 8.230 nan 0.000 0.509 105 L N -0.062 121.158 121.223 -0.006 0.000 2.095 105 L HA 0.031 4.381 4.340 0.017 0.000 0.204 105 L C 2.262 179.136 176.870 0.006 0.000 1.080 105 L CA 1.576 56.445 54.840 0.050 0.000 0.759 105 L CB -1.028 41.105 42.059 0.122 0.000 0.914 105 L HN 0.123 nan 8.230 nan 0.000 0.439 106 L N -1.256 119.955 121.223 -0.020 0.000 1.994 106 L HA -0.183 4.167 4.340 0.017 0.000 0.208 106 L C 2.586 179.243 176.870 -0.356 0.000 1.071 106 L CA 1.496 56.288 54.840 -0.080 0.000 0.745 106 L CB -1.118 40.950 42.059 0.016 0.000 0.892 106 L HN 0.029 nan 8.230 nan 0.000 0.431 107 V N -0.742 118.949 119.914 -0.371 0.000 2.282 107 V HA -0.365 3.765 4.120 0.017 0.000 0.249 107 V C 2.445 178.332 176.094 -0.346 0.000 1.057 107 V CA 2.299 64.362 62.300 -0.394 0.000 1.032 107 V CB -0.973 30.641 31.823 -0.348 0.000 0.645 107 V HN 0.522 nan 8.190 nan 0.000 0.447 108 T N -0.053 114.356 114.554 -0.241 0.000 2.788 108 T HA -0.133 4.226 4.350 0.017 0.000 0.268 108 T C 1.830 176.373 174.700 -0.263 0.000 1.044 108 T CA 1.239 63.222 62.100 -0.196 0.000 1.139 108 T CB -0.277 68.527 68.868 -0.106 0.000 0.867 108 T HN 0.158 nan 8.240 nan 0.000 0.454 109 L N 1.121 122.174 121.223 -0.283 0.000 2.056 109 L HA 0.163 4.513 4.340 0.017 0.000 0.207 109 L C 2.751 179.363 176.870 -0.430 0.000 1.078 109 L CA 1.333 56.014 54.840 -0.264 0.000 0.749 109 L CB -1.299 40.728 42.059 -0.054 0.000 0.901 109 L HN 0.236 nan 8.230 nan 0.000 0.433 110 A N -0.800 121.511 122.820 -0.848 0.000 1.902 110 A HA -0.143 4.187 4.320 0.017 0.000 0.217 110 A C 2.395 179.679 177.584 -0.499 0.000 1.181 110 A CA 1.725 53.101 52.037 -1.103 0.000 0.623 110 A CB -0.833 17.341 19.000 -1.377 0.000 0.818 110 A HN 0.390 nan 8.150 nan 0.000 0.443 111 A N -2.137 120.429 122.820 -0.422 0.000 2.066 111 A HA -0.062 4.268 4.320 0.017 0.000 0.218 111 A C 1.806 179.130 177.584 -0.434 0.000 1.157 111 A CA 1.306 53.107 52.037 -0.392 0.000 0.670 111 A CB -0.525 18.218 19.000 -0.428 0.000 0.804 111 A HN 0.699 nan 8.150 nan 0.000 0.453 112 H N -2.025 116.827 119.070 -0.363 0.000 3.046 112 H HA 0.354 4.919 4.556 0.016 0.000 0.262 112 H C -0.363 174.858 175.328 -0.179 0.000 1.044 112 H CA 0.110 55.964 56.048 -0.324 0.000 1.209 112 H CB 0.642 30.041 29.762 -0.606 0.000 1.507 112 H HN 0.273 nan 8.280 nan 0.000 0.507 113 L N 3.200 124.411 121.223 -0.019 0.000 2.625 113 L HA 0.207 4.557 4.340 0.017 0.000 0.255 113 L C -1.871 175.046 176.870 0.078 0.000 1.493 113 L CA -1.026 53.844 54.840 0.049 0.000 0.796 113 L CB 1.757 43.870 42.059 0.089 0.000 1.064 113 L HN -0.059 nan 8.230 nan 0.000 0.516 114 P HA -0.120 nan 4.420 nan 0.000 0.222 114 P C 1.293 178.644 177.300 0.085 0.000 1.153 114 P CA 1.035 64.169 63.100 0.057 0.000 0.798 114 P CB 0.719 32.419 31.700 -0.000 0.000 0.796 115 A N 1.265 124.123 122.820 0.063 0.000 1.930 115 A HA -0.136 4.194 4.320 0.017 0.000 0.217 115 A C 2.065 179.688 177.584 0.064 0.000 1.175 115 A CA 1.479 53.547 52.037 0.052 0.000 0.627 115 A CB -0.684 18.338 19.000 0.037 0.000 0.815 115 A HN 0.182 nan 8.150 nan 0.000 0.443 116 E N -1.144 119.109 120.200 0.088 0.000 2.364 116 E HA 0.052 4.412 4.350 0.017 0.000 0.196 116 E C 0.354 177.024 176.600 0.118 0.000 0.990 116 E CA -0.181 56.271 56.400 0.087 0.000 0.886 116 E CB -0.713 29.037 29.700 0.083 0.000 0.866 116 E HN 0.464 nan 8.360 nan 0.000 0.493 117 F N 3.511 123.468 119.950 0.012 0.000 2.651 117 F HA 0.084 4.615 4.527 0.006 0.000 0.367 117 F C 0.141 175.963 175.800 0.037 0.000 1.225 117 F CA 0.244 58.252 58.000 0.013 0.000 1.310 117 F CB -0.401 38.580 39.000 -0.032 0.000 1.724 117 F HN -0.288 nan 8.300 nan 0.000 0.662 118 T N 3.737 118.207 114.554 -0.141 0.000 2.828 118 T HA 0.115 4.475 4.350 0.017 0.000 0.290 118 T C -1.215 173.372 174.700 -0.187 0.000 1.019 118 T CA -1.019 61.015 62.100 -0.110 0.000 1.031 118 T CB 1.380 70.207 68.868 -0.068 0.000 1.001 118 T HN 0.153 nan 8.240 nan 0.000 0.531 119 P HA 0.003 nan 4.420 nan 0.000 0.216 119 P C 1.120 178.344 177.300 -0.127 0.000 1.153 119 P CA 0.800 63.840 63.100 -0.101 0.000 0.848 119 P CB 0.030 31.696 31.700 -0.057 0.000 0.787 120 A N -0.719 122.044 122.820 -0.095 0.000 1.929 120 A HA -0.105 4.225 4.320 0.017 0.000 0.216 120 A C 2.306 179.842 177.584 -0.080 0.000 1.176 120 A CA 1.455 53.445 52.037 -0.078 0.000 0.628 120 A CB -1.596 17.373 19.000 -0.050 0.000 0.816 120 A HN 0.008 nan 8.150 nan 0.000 0.444 121 V N -0.366 119.485 119.914 -0.105 0.000 2.307 121 V HA -0.292 3.838 4.120 0.017 0.000 0.245 121 V C 2.449 178.460 176.094 -0.138 0.000 1.045 121 V CA 2.246 64.485 62.300 -0.102 0.000 1.024 121 V CB -1.030 30.731 31.823 -0.103 0.000 0.651 121 V HN 0.858 nan 8.190 nan 0.000 0.449 122 H N 0.254 119.038 119.070 -0.476 0.000 2.321 122 H HA -0.182 4.394 4.556 0.032 0.000 0.300 122 H C 2.265 177.505 175.328 -0.147 0.000 1.087 122 H CA 1.454 57.187 56.048 -0.525 0.000 1.319 122 H CB 0.078 29.327 29.762 -0.856 0.000 1.379 122 H HN 0.404 nan 8.280 nan 0.000 0.501 123 A N 0.319 123.073 122.820 -0.110 0.000 1.908 123 A HA -0.193 4.137 4.320 0.017 0.000 0.218 123 A C 2.622 180.213 177.584 0.011 0.000 1.181 123 A CA 1.889 53.876 52.037 -0.082 0.000 0.627 123 A CB -0.838 18.102 19.000 -0.101 0.000 0.818 123 A HN 0.504 nan 8.150 nan 0.000 0.445 124 S N -0.336 115.378 115.700 0.023 0.000 2.343 124 S HA -0.076 4.404 4.470 0.017 0.000 0.219 124 S C 1.842 176.522 174.600 0.133 0.000 1.033 124 S CA 1.458 59.692 58.200 0.056 0.000 1.014 124 S CB -0.476 62.738 63.200 0.024 0.000 0.915 124 S HN 0.500 nan 8.310 nan 0.000 0.435 125 L N 1.067 122.385 121.223 0.159 0.000 2.131 125 L HA -0.167 4.183 4.340 0.017 0.000 0.210 125 L C 2.258 179.303 176.870 0.293 0.000 1.092 125 L CA 1.236 56.239 54.840 0.272 0.000 0.759 125 L CB -0.453 41.782 42.059 0.294 0.000 0.903 125 L HN 0.292 nan 8.230 nan 0.000 0.435 126 D N 0.071 120.611 120.400 0.234 0.000 2.091 126 D HA -0.166 4.484 4.640 0.017 0.000 0.199 126 D C 2.152 178.533 176.300 0.135 0.000 0.980 126 D CA 1.250 55.367 54.000 0.196 0.000 0.831 126 D CB 0.180 41.092 40.800 0.186 0.000 0.987 126 D HN 0.102 nan 8.370 nan 0.000 0.460 127 K N -0.608 119.863 120.400 0.118 0.000 2.103 127 K HA -0.141 4.189 4.320 0.017 0.000 0.207 127 K C 2.089 178.756 176.600 0.112 0.000 1.048 127 K CA 0.967 57.306 56.287 0.087 0.000 0.930 127 K CB -0.356 32.186 32.500 0.071 0.000 0.716 127 K HN 0.202 nan 8.250 nan 0.000 0.444 128 F N 1.970 121.933 119.950 0.021 0.000 2.075 128 F HA -0.153 4.381 4.527 0.012 0.000 0.297 128 F C 1.785 177.585 175.800 -0.002 0.000 1.113 128 F CA 1.338 59.340 58.000 0.004 0.000 1.218 128 F CB -0.338 38.667 39.000 0.007 0.000 0.984 128 F HN -0.135 nan 8.300 nan 0.000 0.472 129 L N 0.063 121.224 121.223 -0.103 0.000 2.083 129 L HA -0.203 4.147 4.340 0.017 0.000 0.209 129 L C 2.798 179.567 176.870 -0.168 0.000 1.083 129 L CA 1.088 55.802 54.840 -0.210 0.000 0.752 129 L CB -1.193 40.870 42.059 0.007 0.000 0.899 129 L HN 0.315 nan 8.230 nan 0.000 0.433 130 A N 0.049 122.821 122.820 -0.080 0.000 1.877 130 A HA -0.248 4.082 4.320 0.017 0.000 0.216 130 A C 2.555 180.062 177.584 -0.127 0.000 1.186 130 A CA 2.184 54.178 52.037 -0.071 0.000 0.620 130 A CB -0.738 18.245 19.000 -0.028 0.000 0.822 130 A HN 0.509 nan 8.150 nan 0.000 0.443 131 S N -0.700 114.917 115.700 -0.139 0.000 2.387 131 S HA -0.082 4.398 4.470 0.017 0.000 0.226 131 S C 1.791 176.252 174.600 -0.232 0.000 1.026 131 S CA 1.298 59.410 58.200 -0.147 0.000 0.972 131 S CB -0.737 62.419 63.200 -0.072 0.000 0.814 131 S HN 0.226 nan 8.310 nan 0.000 0.477 132 V N 2.152 121.846 119.914 -0.367 0.000 2.332 132 V HA -0.148 3.982 4.120 0.017 0.000 0.248 132 V C 2.914 178.839 176.094 -0.281 0.000 1.055 132 V CA 2.218 64.297 62.300 -0.367 0.000 1.038 132 V CB -1.115 30.382 31.823 -0.543 0.000 0.651 132 V HN 0.585 nan 8.190 nan 0.000 0.450 133 S N -0.732 114.817 115.700 -0.253 0.000 2.382 133 S HA -0.199 4.281 4.470 0.017 0.000 0.228 133 S C 2.063 176.402 174.600 -0.436 0.000 1.027 133 S CA 1.849 59.859 58.200 -0.316 0.000 0.991 133 S CB -0.371 62.735 63.200 -0.157 0.000 0.823 133 S HN 0.671 nan 8.310 nan 0.000 0.469 134 T N 1.965 116.342 114.554 -0.295 0.000 2.746 134 T HA -0.050 4.310 4.350 0.017 0.000 0.267 134 T C 1.923 176.479 174.700 -0.240 0.000 1.039 134 T CA 1.149 63.098 62.100 -0.252 0.000 1.142 134 T CB -0.328 68.440 68.868 -0.166 0.000 0.866 134 T HN 0.174 nan 8.240 nan 0.000 0.444 135 V N 1.654 121.440 119.914 -0.212 0.000 2.270 135 V HA -0.084 4.046 4.120 0.017 0.000 0.245 135 V C 2.452 178.430 176.094 -0.194 0.000 1.043 135 V CA 1.418 63.619 62.300 -0.164 0.000 1.014 135 V CB -0.619 31.124 31.823 -0.133 0.000 0.645 135 V HN 0.466 nan 8.190 nan 0.000 0.447 136 L N 0.717 121.770 121.223 -0.283 0.000 2.353 136 L HA -0.112 4.238 4.340 0.017 0.000 0.220 136 L C 2.131 178.810 176.870 -0.318 0.000 1.133 136 L CA 1.914 56.570 54.840 -0.305 0.000 0.798 136 L CB -0.871 40.914 42.059 -0.457 0.000 0.922 136 L HN 0.624 nan 8.230 nan 0.000 0.445 137 T N -5.723 108.558 114.554 -0.456 0.000 3.084 137 T HA 0.068 4.428 4.350 0.017 0.000 0.270 137 T C 1.649 176.192 174.700 -0.262 0.000 1.008 137 T CA 0.329 62.097 62.100 -0.553 0.000 0.900 137 T CB 0.248 68.513 68.868 -1.006 0.000 1.084 137 T HN 0.276 nan 8.240 nan 0.000 0.538 138 S N 2.094 117.717 115.700 -0.130 0.000 2.402 138 S HA 0.017 4.497 4.470 0.017 0.000 0.229 138 S C 1.445 176.066 174.600 0.035 0.000 1.021 138 S CA 0.385 58.550 58.200 -0.058 0.000 0.974 138 S CB -0.491 62.671 63.200 -0.062 0.000 0.800 138 S HN 0.526 nan 8.310 nan 0.000 0.484 139 K N 0.141 120.595 120.400 0.090 0.000 2.684 139 K HA 0.326 4.656 4.320 0.017 0.000 0.215 139 K C 0.215 176.881 176.600 0.109 0.000 1.073 139 K CA -0.203 56.139 56.287 0.091 0.000 1.197 139 K CB -0.100 32.416 32.500 0.026 0.000 0.955 139 K HN 0.456 nan 8.250 nan 0.000 0.473 140 Y N 1.160 121.418 120.300 -0.070 0.000 2.286 140 Y HA -0.098 4.464 4.550 0.020 0.000 0.293 140 Y C 0.924 176.834 175.900 0.017 0.000 1.124 140 Y CA 0.459 58.531 58.100 -0.047 0.000 1.178 140 Y CB 0.475 38.904 38.460 -0.052 0.000 1.010 140 Y HN 0.107 nan 8.280 nan 0.000 0.536 141 R N 0.000 120.597 120.500 0.162 0.000 2.786 141 R HA 0.000 4.350 4.340 0.017 0.000 0.208 141 R CA 0.000 56.162 56.100 0.103 0.000 0.921 141 R CB 0.000 30.356 30.300 0.093 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535