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 1fdh_1_B 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 0.000 176.096 176.094 0.004 0.000 1.182 1 V CA 0.000 62.296 62.300 -0.007 0.000 1.235 1 V CB 0.000 31.818 31.823 -0.008 0.000 1.184 2 L N 2.862 124.094 121.223 0.015 0.000 2.276 2 L HA 0.627 4.953 4.340 -0.023 0.000 0.286 2 L C 0.949 177.827 176.870 0.014 0.000 1.061 2 L CA -0.071 54.785 54.840 0.026 0.000 0.807 2 L CB 1.459 43.550 42.059 0.054 0.000 1.177 2 L HN 0.931 nan 8.230 nan 0.000 0.429 3 S N 4.240 119.944 115.700 0.008 0.000 2.640 3 S HA 0.384 4.840 4.470 -0.023 0.000 0.262 3 S C -1.736 172.865 174.600 0.001 0.000 1.232 3 S CA -0.916 57.284 58.200 0.001 0.000 0.988 3 S CB 0.898 64.096 63.200 -0.003 0.000 1.034 3 S HN 0.575 nan 8.310 nan 0.000 0.569 4 P HA 0.262 nan 4.420 nan 0.000 0.245 4 P C 1.021 178.315 177.300 -0.010 0.000 1.203 4 P CA 0.655 63.752 63.100 -0.005 0.000 0.792 4 P CB -0.149 31.548 31.700 -0.005 0.000 0.997 5 A N 0.284 123.099 122.820 -0.009 0.000 1.970 5 A HA -0.099 4.207 4.320 -0.023 0.000 0.216 5 A C 1.990 179.565 177.584 -0.015 0.000 1.170 5 A CA 1.316 53.345 52.037 -0.012 0.000 0.645 5 A CB -1.026 17.967 19.000 -0.012 0.000 0.816 5 A HN -0.011 nan 8.150 nan 0.000 0.447 6 D N 0.294 120.688 120.400 -0.011 0.000 2.117 6 D HA -0.111 4.515 4.640 -0.023 0.000 0.197 6 D C 1.897 178.181 176.300 -0.027 0.000 0.987 6 D CA 1.330 55.324 54.000 -0.009 0.000 0.829 6 D CB -0.149 40.656 40.800 0.009 0.000 0.961 6 D HN 0.506 nan 8.370 nan 0.000 0.460 7 K N -0.123 120.260 120.400 -0.027 0.000 2.097 7 K HA -0.039 4.267 4.320 -0.023 0.000 0.205 7 K C 2.134 178.700 176.600 -0.058 0.000 1.050 7 K CA 1.071 57.328 56.287 -0.051 0.000 0.938 7 K CB -0.165 32.316 32.500 -0.031 0.000 0.718 7 K HN 0.013 nan 8.250 nan 0.000 0.442 8 T N 1.499 116.031 114.554 -0.035 0.000 2.708 8 T HA -0.098 4.237 4.350 -0.023 0.000 0.266 8 T C 1.601 176.283 174.700 -0.030 0.000 1.037 8 T CA 1.379 63.463 62.100 -0.027 0.000 1.146 8 T CB -0.277 68.580 68.868 -0.017 0.000 0.865 8 T HN 0.176 nan 8.240 nan 0.000 0.435 9 N N 0.838 119.519 118.700 -0.032 0.000 2.166 9 N HA -0.061 4.665 4.740 -0.023 0.000 0.186 9 N C 1.861 177.348 175.510 -0.039 0.000 1.019 9 N CA 0.712 53.745 53.050 -0.028 0.000 0.856 9 N CB -0.608 37.863 38.487 -0.027 0.000 0.993 9 N HN 0.216 nan 8.380 nan 0.000 0.426 10 V N 0.737 120.592 119.914 -0.099 0.000 2.488 10 V HA -0.099 4.007 4.120 -0.023 0.000 0.246 10 V C 2.065 178.076 176.094 -0.138 0.000 1.046 10 V CA 1.246 63.425 62.300 -0.201 0.000 1.053 10 V CB -0.272 31.262 31.823 -0.480 0.000 0.679 10 V HN 0.220 nan 8.190 nan 0.000 0.458 11 K N 0.465 120.803 120.400 -0.104 0.000 2.097 11 K HA -0.038 4.268 4.320 -0.023 0.000 0.205 11 K C 2.222 178.843 176.600 0.036 0.000 1.050 11 K CA 1.423 57.690 56.287 -0.034 0.000 0.938 11 K CB -0.351 32.125 32.500 -0.040 0.000 0.718 11 K HN 0.462 nan 8.250 nan 0.000 0.442 12 A N 0.734 123.568 122.820 0.023 0.000 1.970 12 A HA 0.039 4.345 4.320 -0.023 0.000 0.216 12 A C 2.212 179.838 177.584 0.069 0.000 1.170 12 A CA 1.454 53.515 52.037 0.039 0.000 0.645 12 A CB -0.405 18.609 19.000 0.023 0.000 0.816 12 A HN 0.302 nan 8.150 nan 0.000 0.447 13 A N -1.799 121.077 122.820 0.092 0.000 1.930 13 A HA -0.082 4.224 4.320 -0.023 0.000 0.215 13 A C 2.030 179.733 177.584 0.198 0.000 1.176 13 A CA 0.997 53.117 52.037 0.139 0.000 0.632 13 A CB -0.671 18.424 19.000 0.160 0.000 0.819 13 A HN 0.802 nan 8.150 nan 0.000 0.445 14 W N 0.777 122.072 121.300 -0.009 0.000 2.800 14 W HA 0.009 4.655 4.660 -0.023 0.000 0.249 14 W C 1.767 178.291 176.519 0.009 0.000 1.294 14 W CA 0.812 58.160 57.345 0.004 0.000 1.402 14 W CB 0.035 29.462 29.460 -0.056 0.000 1.126 14 W HN 0.405 nan 8.180 nan 0.000 0.652 15 G N 0.442 109.307 108.800 0.108 0.000 2.408 15 G HA2 -0.223 3.723 3.960 -0.023 0.000 0.215 15 G HA3 -0.223 3.723 3.960 -0.023 0.000 0.215 15 G C 1.577 176.468 174.900 -0.015 0.000 1.156 15 G CA 0.425 45.546 45.100 0.035 0.000 0.793 15 G HN -0.056 nan 8.290 nan 0.000 0.535 16 K N 0.528 120.933 120.400 0.008 0.000 2.365 16 K HA 0.066 4.372 4.320 -0.023 0.000 0.199 16 K C 2.442 179.034 176.600 -0.014 0.000 1.045 16 K CA 0.368 56.664 56.287 0.014 0.000 0.962 16 K CB -0.111 32.419 32.500 0.049 0.000 0.759 16 K HN 0.288 nan 8.250 nan 0.000 0.469 17 V N -0.372 119.470 119.914 -0.120 0.000 2.379 17 V HA -0.061 4.045 4.120 -0.023 0.000 0.243 17 V C 1.988 177.897 176.094 -0.308 0.000 1.035 17 V CA 1.409 63.547 62.300 -0.269 0.000 1.035 17 V CB -0.853 30.605 31.823 -0.609 0.000 0.673 17 V HN 0.520 nan 8.190 nan 0.000 0.457 18 G N 0.895 109.514 108.800 -0.301 0.000 2.987 18 G HA2 -0.449 3.497 3.960 -0.023 0.000 0.363 18 G HA3 -0.449 3.497 3.960 -0.023 0.000 0.363 18 G C 1.197 175.933 174.900 -0.273 0.000 1.224 18 G CA 1.480 46.449 45.100 -0.220 0.000 1.042 18 G HN 1.176 nan 8.290 nan 0.000 0.644 19 A N -1.238 121.400 122.820 -0.303 0.000 2.348 19 A HA 0.447 4.753 4.320 -0.023 0.000 0.224 19 A C 1.534 178.805 177.584 -0.522 0.000 1.227 19 A CA 1.037 52.849 52.037 -0.375 0.000 0.885 19 A CB -0.023 18.752 19.000 -0.374 0.000 0.933 19 A HN 0.691 nan 8.150 nan 0.000 0.506 20 H N -0.681 118.069 119.070 -0.534 0.000 2.539 20 H HA 0.239 4.781 4.556 -0.024 0.000 0.269 20 H C 2.187 176.956 175.328 -0.931 0.000 0.980 20 H CA 0.637 56.207 56.048 -0.797 0.000 1.152 20 H CB 0.138 29.212 29.762 -1.146 0.000 1.407 20 H HN 0.549 nan 8.280 nan 0.000 0.564 21 A N 0.878 123.347 122.820 -0.585 0.000 1.948 21 A HA -0.155 4.151 4.320 -0.023 0.000 0.220 21 A C 2.706 180.188 177.584 -0.170 0.000 1.177 21 A CA 1.741 53.522 52.037 -0.427 0.000 0.636 21 A CB -0.923 17.872 19.000 -0.342 0.000 0.815 21 A HN 0.456 nan 8.150 nan 0.000 0.449 22 G N -1.290 107.428 108.800 -0.137 0.000 2.430 22 G HA2 -0.106 3.839 3.960 -0.023 0.000 0.216 22 G HA3 -0.106 3.839 3.960 -0.023 0.000 0.216 22 G C 1.449 176.332 174.900 -0.028 0.000 1.146 22 G CA 0.839 45.916 45.100 -0.039 0.000 0.793 22 G HN 0.627 nan 8.290 nan 0.000 0.537 23 E N -0.442 119.698 120.200 -0.100 0.000 2.047 23 E HA -0.074 4.262 4.350 -0.023 0.000 0.191 23 E C 1.970 178.645 176.600 0.124 0.000 0.987 23 E CA 0.608 56.992 56.400 -0.027 0.000 0.799 23 E CB -0.184 29.458 29.700 -0.096 0.000 0.752 23 E HN 0.693 nan 8.360 nan 0.000 0.449 24 Y N -0.758 119.485 120.300 -0.095 0.000 2.352 24 Y HA -0.079 4.456 4.550 -0.023 0.000 0.292 24 Y C 2.395 178.299 175.900 0.006 0.000 1.136 24 Y CA 0.088 58.137 58.100 -0.085 0.000 1.227 24 Y CB 0.017 38.382 38.460 -0.158 0.000 0.991 24 Y HN 0.197 nan 8.280 nan 0.000 0.545 25 G N -0.198 108.703 108.800 0.169 0.000 2.448 25 G HA2 -0.154 3.792 3.960 -0.023 0.000 0.218 25 G HA3 -0.154 3.792 3.960 -0.023 0.000 0.218 25 G C 1.733 176.690 174.900 0.094 0.000 1.135 25 G CA 0.786 45.966 45.100 0.133 0.000 0.784 25 G HN 0.416 nan 8.290 nan 0.000 0.543 26 A N 0.394 123.274 122.820 0.101 0.000 1.975 26 A HA 0.182 4.488 4.320 -0.023 0.000 0.215 26 A C 2.047 179.694 177.584 0.105 0.000 1.170 26 A CA 1.611 53.711 52.037 0.105 0.000 0.656 26 A CB -0.209 18.853 19.000 0.104 0.000 0.821 26 A HN 0.433 nan 8.150 nan 0.000 0.449 27 E N 0.177 120.448 120.200 0.118 0.000 2.107 27 E HA -0.053 4.283 4.350 -0.023 0.000 0.191 27 E C 2.096 178.721 176.600 0.041 0.000 0.982 27 E CA 0.857 57.321 56.400 0.105 0.000 0.809 27 E CB -0.219 29.568 29.700 0.145 0.000 0.756 27 E HN 0.501 nan 8.360 nan 0.000 0.459 28 A N 1.359 124.203 122.820 0.039 0.000 1.865 28 A HA -0.195 4.110 4.320 -0.023 0.000 0.217 28 A C 2.211 179.743 177.584 -0.087 0.000 1.191 28 A CA 1.479 53.512 52.037 -0.007 0.000 0.623 28 A CB -0.890 18.127 19.000 0.029 0.000 0.826 28 A HN 0.324 nan 8.150 nan 0.000 0.444 29 L N -0.877 120.274 121.223 -0.120 0.000 2.079 29 L HA -0.247 4.079 4.340 -0.023 0.000 0.210 29 L C 2.655 179.241 176.870 -0.474 0.000 1.081 29 L CA 1.954 56.574 54.840 -0.367 0.000 0.752 29 L CB -0.538 41.386 42.059 -0.226 0.000 0.896 29 L HN 0.612 nan 8.230 nan 0.000 0.433 30 E N 0.422 120.567 120.200 -0.092 0.000 2.077 30 E HA -0.217 4.119 4.350 -0.023 0.000 0.193 30 E C 2.337 178.932 176.600 -0.007 0.000 0.989 30 E CA 1.032 57.478 56.400 0.076 0.000 0.800 30 E CB 0.115 29.894 29.700 0.132 0.000 0.746 30 E HN 0.401 nan 8.360 nan 0.000 0.452 31 R N -0.130 120.330 120.500 -0.066 0.000 2.148 31 R HA -0.074 4.252 4.340 -0.023 0.000 0.227 31 R C 2.429 178.683 176.300 -0.076 0.000 1.103 31 R CA 1.275 57.331 56.100 -0.073 0.000 0.983 31 R CB -0.277 29.977 30.300 -0.076 0.000 0.874 31 R HN 0.332 nan 8.270 nan 0.000 0.451 32 M N 0.132 119.655 119.600 -0.129 0.000 2.098 32 M HA -0.088 4.378 4.480 -0.023 0.000 0.262 32 M C 1.348 177.673 176.300 0.043 0.000 1.072 32 M CA 1.656 56.941 55.300 -0.025 0.000 1.133 32 M CB 0.047 32.521 32.600 -0.209 0.000 1.344 32 M HN -0.006 nan 8.290 nan 0.000 0.414 33 F N 0.751 120.737 119.950 0.060 0.000 2.161 33 F HA -0.197 4.316 4.527 -0.024 0.000 0.300 33 F C 2.136 177.949 175.800 0.021 0.000 1.089 33 F CA 1.234 59.258 58.000 0.040 0.000 1.282 33 F CB -1.159 37.837 39.000 -0.006 0.000 1.010 33 F HN 0.164 nan 8.300 nan 0.000 0.485 34 L N -1.494 119.819 121.223 0.150 0.000 2.162 34 L HA -0.102 4.224 4.340 -0.023 0.000 0.205 34 L C 2.279 179.112 176.870 -0.063 0.000 1.086 34 L CA 1.003 55.867 54.840 0.040 0.000 0.778 34 L CB -0.576 41.482 42.059 -0.001 0.000 0.928 34 L HN -0.002 nan 8.230 nan 0.000 0.446 35 S N -0.917 114.673 115.700 -0.183 0.000 2.470 35 S HA 0.089 4.545 4.470 -0.023 0.000 0.225 35 S C 0.429 174.608 174.600 -0.701 0.000 1.006 35 S CA 0.596 58.490 58.200 -0.511 0.000 0.934 35 S CB 0.106 62.830 63.200 -0.793 0.000 0.778 35 S HN 0.239 nan 8.310 nan 0.000 0.517 36 F N 1.126 121.124 119.950 0.080 0.000 2.646 36 F HA 0.315 4.848 4.527 0.011 0.000 0.336 36 F C -2.004 173.874 175.800 0.130 0.000 1.437 36 F CA -1.947 56.107 58.000 0.090 0.000 1.142 36 F CB 1.230 40.278 39.000 0.081 0.000 1.530 36 F HN -0.051 nan 8.300 nan 0.000 0.591 37 P HA -0.296 nan 4.420 nan 0.000 0.219 37 P C 1.843 179.270 177.300 0.211 0.000 1.145 37 P CA 1.839 65.058 63.100 0.198 0.000 0.813 37 P CB 0.009 31.781 31.700 0.121 0.000 0.771 38 T N -1.009 113.679 114.554 0.224 0.000 2.881 38 T HA -0.130 4.206 4.350 -0.023 0.000 0.270 38 T C 1.686 176.535 174.700 0.248 0.000 1.068 38 T CA 2.337 64.552 62.100 0.191 0.000 1.131 38 T CB -1.286 67.685 68.868 0.172 0.000 0.871 38 T HN 0.317 nan 8.240 nan 0.000 0.479 39 T N -1.333 113.424 114.554 0.337 0.000 3.072 39 T HA 0.152 4.488 4.350 -0.023 0.000 0.266 39 T C 1.834 176.869 174.700 0.559 0.000 1.127 39 T CA 0.599 62.975 62.100 0.460 0.000 1.107 39 T CB -0.335 68.767 68.868 0.390 0.000 0.910 39 T HN 0.441 nan 8.240 nan 0.000 0.513 40 K N 1.359 121.985 120.400 0.377 0.000 2.097 40 K HA -0.096 4.210 4.320 -0.023 0.000 0.206 40 K C 2.629 179.339 176.600 0.184 0.000 1.049 40 K CA 1.730 58.144 56.287 0.211 0.000 0.933 40 K CB -0.512 32.031 32.500 0.072 0.000 0.717 40 K HN 0.661 nan 8.250 nan 0.000 0.442 41 T N -1.638 112.974 114.554 0.096 0.000 2.918 41 T HA -0.188 4.148 4.350 -0.023 0.000 0.271 41 T C 1.348 175.933 174.700 -0.191 0.000 1.104 41 T CA 1.109 63.156 62.100 -0.089 0.000 1.114 41 T CB -0.342 68.381 68.868 -0.242 0.000 0.855 41 T HN 0.200 nan 8.240 nan 0.000 0.518 42 Y N -0.175 120.163 120.300 0.063 0.000 2.466 42 Y HA 0.448 4.980 4.550 -0.030 0.000 0.272 42 Y C 0.327 175.946 175.900 -0.468 0.000 1.169 42 Y CA -1.010 56.984 58.100 -0.177 0.000 1.285 42 Y CB 0.218 38.559 38.460 -0.199 0.000 1.078 42 Y HN 0.250 nan 8.280 nan 0.000 0.523 43 F N 0.086 120.039 119.950 0.005 0.000 2.623 43 F HA 0.338 4.848 4.527 -0.028 0.000 0.361 43 F C -1.888 173.867 175.800 -0.076 0.000 1.469 43 F CA -1.941 55.939 58.000 -0.200 0.000 1.126 43 F CB 0.729 39.430 39.000 -0.499 0.000 1.221 43 F HN -0.123 nan 8.300 nan 0.000 0.536 44 P HA -0.149 nan 4.420 nan 0.000 0.225 44 P C 1.047 178.497 177.300 0.251 0.000 1.156 44 P CA 1.429 64.633 63.100 0.173 0.000 0.787 44 P CB -0.117 31.644 31.700 0.102 0.000 0.802 45 H N -2.574 116.583 119.070 0.145 0.000 2.526 45 H HA 0.283 4.824 4.556 -0.025 0.000 0.274 45 H C 0.215 175.783 175.328 0.399 0.000 0.999 45 H CA -0.788 55.391 56.048 0.218 0.000 1.157 45 H CB -1.184 28.696 29.762 0.197 0.000 1.407 45 H HN 0.116 nan 8.280 nan 0.000 0.568 46 F N 1.252 121.097 119.950 -0.176 0.000 2.497 46 F HA 0.263 4.778 4.527 -0.019 0.000 0.331 46 F C 0.135 175.874 175.800 -0.102 0.000 1.060 46 F CA -1.374 56.525 58.000 -0.168 0.000 0.989 46 F CB 1.665 40.552 39.000 -0.189 0.000 1.245 46 F HN 0.028 nan 8.300 nan 0.000 0.486 47 D N 1.699 122.099 120.400 0.001 0.000 2.308 47 D HA 0.312 4.938 4.640 -0.023 0.000 0.242 47 D C -0.556 175.737 176.300 -0.013 0.000 1.059 47 D CA -0.311 53.678 54.000 -0.018 0.000 0.830 47 D CB 1.055 41.827 40.800 -0.046 0.000 1.161 47 D HN 0.434 nan 8.370 nan 0.000 0.494 48 L N 2.677 123.881 121.223 -0.031 0.000 3.017 48 L HA 0.234 4.560 4.340 -0.023 0.000 0.255 48 L C 0.440 177.319 176.870 0.015 0.000 1.247 48 L CA -0.557 54.250 54.840 -0.056 0.000 1.038 48 L CB -0.233 41.676 42.059 -0.249 0.000 1.380 48 L HN 0.323 nan 8.230 nan 0.000 0.548 49 S N -1.661 114.051 115.700 0.020 0.000 2.572 49 S HA 0.094 4.550 4.470 -0.023 0.000 0.279 49 S C -0.010 174.641 174.600 0.085 0.000 1.341 49 S CA -0.516 57.711 58.200 0.046 0.000 1.043 49 S CB 0.730 63.941 63.200 0.018 0.000 0.887 49 S HN 0.357 nan 8.310 nan 0.000 0.516 50 H N 0.972 120.058 119.070 0.027 0.000 2.964 50 H HA 0.403 4.945 4.556 -0.024 0.000 0.328 50 H C 1.484 176.830 175.328 0.031 0.000 1.030 50 H CA 1.131 57.203 56.048 0.040 0.000 1.445 50 H CB -0.200 29.583 29.762 0.034 0.000 1.449 50 H HN 1.113 nan 8.280 nan 0.000 0.581 51 G N 3.321 111.904 108.800 -0.361 0.000 2.179 51 G HA2 -0.305 3.641 3.960 -0.023 0.000 0.260 51 G HA3 -0.305 3.641 3.960 -0.023 0.000 0.260 51 G C 0.310 175.130 174.900 -0.132 0.000 0.977 51 G CA 0.482 45.389 45.100 -0.322 0.000 0.641 51 G HN 1.150 nan 8.290 nan 0.000 0.533 52 S N 0.006 115.662 115.700 -0.073 0.000 2.549 52 S HA 0.646 5.102 4.470 -0.023 0.000 0.279 52 S C 1.706 176.274 174.600 -0.054 0.000 1.321 52 S CA 0.579 58.744 58.200 -0.059 0.000 1.054 52 S CB 1.783 64.951 63.200 -0.054 0.000 0.899 52 S HN 1.740 nan 8.310 nan 0.000 0.497 53 A N 2.414 125.196 122.820 -0.063 0.000 2.076 53 A HA -0.160 4.146 4.320 -0.023 0.000 0.220 53 A C 2.259 179.798 177.584 -0.074 0.000 1.160 53 A CA 1.743 53.747 52.037 -0.054 0.000 0.653 53 A CB -0.899 18.067 19.000 -0.056 0.000 0.801 53 A HN 0.946 nan 8.150 nan 0.000 0.455 54 Q N -0.878 118.828 119.800 -0.155 0.000 2.084 54 Q HA -0.112 4.214 4.340 -0.023 0.000 0.202 54 Q C 1.935 177.849 176.000 -0.143 0.000 0.978 54 Q CA 1.851 57.449 55.803 -0.342 0.000 0.844 54 Q CB -0.132 28.226 28.738 -0.633 0.000 0.898 54 Q HN 0.472 nan 8.270 nan 0.000 0.426 55 V N 0.265 120.196 119.914 0.028 0.000 2.788 55 V HA -0.138 3.968 4.120 -0.023 0.000 0.251 55 V C 1.875 178.087 176.094 0.196 0.000 1.068 55 V CA 1.266 63.709 62.300 0.239 0.000 1.090 55 V CB -0.190 31.778 31.823 0.241 0.000 0.710 55 V HN 0.244 nan 8.190 nan 0.000 0.467 56 K N 0.308 120.768 120.400 0.099 0.000 2.057 56 K HA -0.066 4.240 4.320 -0.023 0.000 0.206 56 K C 2.207 178.860 176.600 0.089 0.000 1.050 56 K CA 1.355 57.687 56.287 0.075 0.000 0.935 56 K CB -0.474 32.042 32.500 0.026 0.000 0.715 56 K HN 0.531 nan 8.250 nan 0.000 0.439 57 G N -0.007 108.847 108.800 0.090 0.000 2.408 57 G HA2 -0.280 3.666 3.960 -0.023 0.000 0.217 57 G HA3 -0.280 3.666 3.960 -0.023 0.000 0.217 57 G C 1.300 176.316 174.900 0.194 0.000 1.150 57 G CA 0.988 46.151 45.100 0.106 0.000 0.776 57 G HN 0.336 nan 8.290 nan 0.000 0.542 58 H N 0.786 119.964 119.070 0.181 0.000 2.389 58 H HA 0.043 4.584 4.556 -0.026 0.000 0.299 58 H C 2.620 178.071 175.328 0.205 0.000 1.081 58 H CA 1.687 57.896 56.048 0.269 0.000 1.345 58 H CB -0.501 29.541 29.762 0.466 0.000 1.393 58 H HN 0.210 nan 8.280 nan 0.000 0.520 59 G N 0.110 108.977 108.800 0.111 0.000 2.443 59 G HA2 -0.256 3.690 3.960 -0.023 0.000 0.219 59 G HA3 -0.256 3.690 3.960 -0.023 0.000 0.219 59 G C 1.687 176.609 174.900 0.037 0.000 1.131 59 G CA 0.692 45.811 45.100 0.032 0.000 0.775 59 G HN 0.478 nan 8.290 nan 0.000 0.547 60 K N 0.331 120.763 120.400 0.052 0.000 2.116 60 K HA 0.093 4.399 4.320 -0.023 0.000 0.203 60 K C 2.322 178.959 176.600 0.060 0.000 1.052 60 K CA 0.814 57.130 56.287 0.047 0.000 0.952 60 K CB -0.122 32.401 32.500 0.039 0.000 0.729 60 K HN 0.159 nan 8.250 nan 0.000 0.446 61 K N 0.134 120.569 120.400 0.059 0.000 2.097 61 K HA -0.047 4.259 4.320 -0.023 0.000 0.205 61 K C 1.846 178.476 176.600 0.049 0.000 1.050 61 K CA 1.061 57.390 56.287 0.070 0.000 0.938 61 K CB 0.200 32.767 32.500 0.113 0.000 0.718 61 K HN -0.029 nan 8.250 nan 0.000 0.442 62 V N 0.551 120.449 119.914 -0.026 0.000 2.488 62 V HA -0.136 3.970 4.120 -0.023 0.000 0.246 62 V C 2.104 178.263 176.094 0.109 0.000 1.046 62 V CA 1.803 64.102 62.300 -0.003 0.000 1.053 62 V CB -0.142 31.615 31.823 -0.111 0.000 0.679 62 V HN 0.335 nan 8.190 nan 0.000 0.458 63 A N -0.420 122.489 122.820 0.149 0.000 1.968 63 A HA -0.198 4.108 4.320 -0.023 0.000 0.217 63 A C 1.957 179.737 177.584 0.327 0.000 1.169 63 A CA 1.743 53.961 52.037 0.301 0.000 0.638 63 A CB -0.459 18.666 19.000 0.208 0.000 0.812 63 A HN 0.495 nan 8.150 nan 0.000 0.446 64 D N -0.043 120.475 120.400 0.196 0.000 2.183 64 D HA 0.026 4.652 4.640 -0.023 0.000 0.203 64 D C 2.137 178.536 176.300 0.166 0.000 0.969 64 D CA 1.291 55.397 54.000 0.177 0.000 0.842 64 D CB -0.193 40.678 40.800 0.118 0.000 0.957 64 D HN 0.408 nan 8.370 nan 0.000 0.484 65 A N 0.172 123.075 122.820 0.139 0.000 1.968 65 A HA -0.069 4.237 4.320 -0.023 0.000 0.217 65 A C 2.011 179.651 177.584 0.093 0.000 1.169 65 A CA 0.596 52.699 52.037 0.110 0.000 0.638 65 A CB -0.331 18.726 19.000 0.096 0.000 0.812 65 A HN 0.141 nan 8.150 nan 0.000 0.446 66 L N -0.500 120.785 121.223 0.102 0.000 2.109 66 L HA -0.055 4.271 4.340 -0.023 0.000 0.207 66 L C 2.580 179.399 176.870 -0.085 0.000 1.086 66 L CA 2.252 57.083 54.840 -0.015 0.000 0.760 66 L CB -1.197 40.824 42.059 -0.063 0.000 0.910 66 L HN 0.334 nan 8.230 nan 0.000 0.437 67 T N -0.843 113.826 114.554 0.191 0.000 2.777 67 T HA -0.168 4.168 4.350 -0.023 0.000 0.266 67 T C 1.689 176.466 174.700 0.129 0.000 1.040 67 T CA 1.466 63.749 62.100 0.305 0.000 1.141 67 T CB -0.196 68.981 68.868 0.514 0.000 0.868 67 T HN 0.342 nan 8.240 nan 0.000 0.444 68 N N 1.348 120.136 118.700 0.146 0.000 2.223 68 N HA -0.015 4.711 4.740 -0.023 0.000 0.185 68 N C 1.775 177.415 175.510 0.216 0.000 1.016 68 N CA 1.378 54.538 53.050 0.184 0.000 0.863 68 N CB -0.309 38.288 38.487 0.182 0.000 0.983 68 N HN 0.336 nan 8.380 nan 0.000 0.429 69 A N -0.346 122.553 122.820 0.132 0.000 1.968 69 A HA 0.045 4.351 4.320 -0.023 0.000 0.217 69 A C 2.269 179.942 177.584 0.149 0.000 1.169 69 A CA 1.104 53.228 52.037 0.146 0.000 0.638 69 A CB -0.514 18.548 19.000 0.103 0.000 0.812 69 A HN 0.184 nan 8.150 nan 0.000 0.446 70 V N -0.366 119.552 119.914 0.007 0.000 2.548 70 V HA -0.124 3.982 4.120 -0.023 0.000 0.249 70 V C 2.854 178.885 176.094 -0.104 0.000 1.055 70 V CA 1.545 63.743 62.300 -0.170 0.000 1.065 70 V CB -0.737 30.819 31.823 -0.445 0.000 0.681 70 V HN 0.570 nan 8.190 nan 0.000 0.462 71 A N -1.523 121.239 122.820 -0.097 0.000 2.119 71 A HA -0.106 4.200 4.320 -0.023 0.000 0.217 71 A C 1.555 178.890 177.584 -0.414 0.000 1.153 71 A CA 1.002 52.892 52.037 -0.245 0.000 0.692 71 A CB -0.350 18.456 19.000 -0.322 0.000 0.799 71 A HN 0.688 nan 8.150 nan 0.000 0.458 72 H N -1.722 117.359 119.070 0.018 0.000 2.575 72 H HA 0.169 4.711 4.556 -0.024 0.000 0.256 72 H C 1.191 176.535 175.328 0.026 0.000 1.162 72 H CA -0.025 56.035 56.048 0.020 0.000 0.969 72 H CB 0.186 29.961 29.762 0.021 0.000 1.796 72 H HN 0.186 nan 8.280 nan 0.000 0.607 73 V N 0.761 120.733 119.914 0.097 0.000 2.909 73 V HA -0.228 3.878 4.120 -0.023 0.000 0.265 73 V C 1.296 177.435 176.094 0.075 0.000 1.128 73 V CA 2.014 64.373 62.300 0.098 0.000 1.149 73 V CB -0.015 31.837 31.823 0.048 0.000 0.725 73 V HN 0.388 nan 8.190 nan 0.000 0.511 74 D N -1.172 119.268 120.400 0.067 0.000 2.366 74 D HA 0.046 4.672 4.640 -0.023 0.000 0.205 74 D C 0.911 177.240 176.300 0.048 0.000 1.022 74 D CA 0.631 54.660 54.000 0.048 0.000 0.868 74 D CB 0.393 41.215 40.800 0.038 0.000 0.953 74 D HN 0.533 nan 8.370 nan 0.000 0.514 75 D N -0.284 120.159 120.400 0.071 0.000 2.804 75 D HA 0.164 4.790 4.640 -0.023 0.000 0.308 75 D C 1.645 177.962 176.300 0.028 0.000 1.371 75 D CA -0.059 53.967 54.000 0.044 0.000 0.823 75 D CB 0.181 41.009 40.800 0.047 0.000 1.126 75 D HN -0.175 nan 8.370 nan 0.000 0.467 76 M N 0.651 120.274 119.600 0.038 0.000 2.108 76 M HA -0.106 4.360 4.480 -0.023 0.000 0.257 76 M C -0.764 175.521 176.300 -0.025 0.000 1.071 76 M CA 1.739 57.049 55.300 0.017 0.000 1.093 76 M CB -1.145 31.458 32.600 0.005 0.000 1.345 76 M HN 0.201 nan 8.290 nan 0.000 0.403 77 P HA -0.130 nan 4.420 nan 0.000 0.216 77 P C 0.342 177.617 177.300 -0.041 0.000 1.153 77 P CA 1.676 64.750 63.100 -0.043 0.000 0.848 77 P CB -0.524 31.153 31.700 -0.039 0.000 0.787 78 N N 0.711 119.386 118.700 -0.041 0.000 2.171 78 N HA -0.052 4.674 4.740 -0.023 0.000 0.184 78 N C 2.082 177.548 175.510 -0.073 0.000 1.021 78 N CA 1.078 54.099 53.050 -0.049 0.000 0.854 78 N CB -0.830 37.627 38.487 -0.048 0.000 0.994 78 N HN 0.056 nan 8.380 nan 0.000 0.426 79 A N 0.933 123.690 122.820 -0.104 0.000 1.972 79 A HA 0.008 4.314 4.320 -0.023 0.000 0.219 79 A C 1.802 179.346 177.584 -0.066 0.000 1.169 79 A CA 0.972 52.920 52.037 -0.149 0.000 0.635 79 A CB -0.439 18.452 19.000 -0.181 0.000 0.810 79 A HN 0.239 nan 8.150 nan 0.000 0.446 80 L N -0.686 120.513 121.223 -0.041 0.000 2.653 80 L HA 0.097 4.423 4.340 -0.023 0.000 0.231 80 L C 2.184 179.048 176.870 -0.011 0.000 1.153 80 L CA 0.128 54.957 54.840 -0.019 0.000 0.933 80 L CB -0.035 42.001 42.059 -0.040 0.000 1.175 80 L HN 0.384 nan 8.230 nan 0.000 0.473 81 S N 1.059 116.749 115.700 -0.016 0.000 2.369 81 S HA -0.284 4.172 4.470 -0.023 0.000 0.225 81 S C 2.189 176.801 174.600 0.020 0.000 1.043 81 S CA 1.990 60.188 58.200 -0.003 0.000 1.074 81 S CB 0.059 63.255 63.200 -0.006 0.000 0.962 81 S HN 0.569 nan 8.310 nan 0.000 0.433 82 A N 0.527 123.365 122.820 0.029 0.000 1.972 82 A HA -0.004 4.302 4.320 -0.023 0.000 0.219 82 A C 2.010 179.637 177.584 0.072 0.000 1.169 82 A CA 1.203 53.269 52.037 0.048 0.000 0.635 82 A CB -0.534 18.494 19.000 0.046 0.000 0.810 82 A HN 0.488 nan 8.150 nan 0.000 0.446 83 L N 0.398 121.672 121.223 0.085 0.000 2.179 83 L HA -0.053 4.273 4.340 -0.023 0.000 0.208 83 L C 2.724 179.707 176.870 0.188 0.000 1.096 83 L CA 2.212 57.149 54.840 0.162 0.000 0.779 83 L CB -0.776 41.373 42.059 0.150 0.000 0.922 83 L HN 0.498 nan 8.230 nan 0.000 0.443 84 S N -1.428 114.317 115.700 0.075 0.000 2.371 84 S HA -0.137 4.319 4.470 -0.023 0.000 0.224 84 S C 1.660 176.271 174.600 0.018 0.000 1.029 84 S CA 0.933 59.153 58.200 0.035 0.000 0.978 84 S CB -0.403 62.785 63.200 -0.021 0.000 0.833 84 S HN 0.338 nan 8.310 nan 0.000 0.466 85 D N 1.417 121.821 120.400 0.007 0.000 2.117 85 D HA -0.021 4.605 4.640 -0.023 0.000 0.197 85 D C 1.834 178.106 176.300 -0.046 0.000 0.987 85 D CA 0.570 54.546 54.000 -0.039 0.000 0.829 85 D CB -0.486 40.357 40.800 0.071 0.000 0.961 85 D HN 0.240 nan 8.370 nan 0.000 0.460 86 L N 0.601 121.853 121.223 0.048 0.000 1.943 86 L HA -0.188 4.138 4.340 -0.023 0.000 0.215 86 L C 2.013 178.876 176.870 -0.012 0.000 1.074 86 L CA 2.039 56.896 54.840 0.029 0.000 0.759 86 L CB -1.185 40.895 42.059 0.035 0.000 0.888 86 L HN 0.091 nan 8.230 nan 0.000 0.433 87 H N -0.351 118.740 119.070 0.034 0.000 2.353 87 H HA -0.121 4.421 4.556 -0.023 0.000 0.298 87 H C 2.138 177.411 175.328 -0.092 0.000 1.103 87 H CA 1.930 58.025 56.048 0.078 0.000 1.293 87 H CB -0.579 29.345 29.762 0.270 0.000 1.372 87 H HN 0.552 nan 8.280 nan 0.000 0.501 88 A N 0.335 123.108 122.820 -0.078 0.000 1.908 88 A HA -0.209 4.097 4.320 -0.023 0.000 0.218 88 A C 1.509 178.764 177.584 -0.549 0.000 1.181 88 A CA 2.036 53.727 52.037 -0.576 0.000 0.627 88 A CB -0.234 18.431 19.000 -0.558 0.000 0.818 88 A HN 0.510 nan 8.150 nan 0.000 0.445 89 H N -2.217 116.770 119.070 -0.137 0.000 2.729 89 H HA 0.195 4.738 4.556 -0.022 0.000 0.263 89 H C 1.780 177.055 175.328 -0.089 0.000 0.961 89 H CA 1.190 57.171 56.048 -0.111 0.000 1.217 89 H CB 0.237 29.962 29.762 -0.062 0.000 1.447 89 H HN 0.622 nan 8.280 nan 0.000 0.496 90 K N 0.888 121.307 120.400 0.032 0.000 2.218 90 K HA 0.145 4.451 4.320 -0.023 0.000 0.214 90 K C 1.901 178.473 176.600 -0.047 0.000 1.033 90 K CA 0.108 56.391 56.287 -0.008 0.000 0.949 90 K CB 0.232 32.724 32.500 -0.013 0.000 0.993 90 K HN -0.045 nan 8.250 nan 0.000 0.464 91 L N 1.162 122.338 121.223 -0.078 0.000 2.046 91 L HA -0.044 4.282 4.340 -0.023 0.000 0.208 91 L C 0.392 177.247 176.870 -0.024 0.000 1.077 91 L CA 1.081 55.871 54.840 -0.084 0.000 0.747 91 L CB -0.602 41.355 42.059 -0.170 0.000 0.896 91 L HN 0.296 nan 8.230 nan 0.000 0.432 92 R N -0.544 119.918 120.500 -0.064 0.000 3.225 92 R HA -0.142 4.183 4.340 -0.023 0.000 0.245 92 R C -0.634 175.744 176.300 0.130 0.000 0.928 92 R CA -0.136 55.917 56.100 -0.078 0.000 0.632 92 R CB -2.326 27.935 30.300 -0.065 0.000 1.038 92 R HN 0.077 nan 8.270 nan 0.000 0.461 93 V N 1.083 121.089 119.914 0.153 0.000 2.555 93 V HA 0.014 4.120 4.120 -0.023 0.000 0.286 93 V C 1.147 177.376 176.094 0.224 0.000 1.044 93 V CA -0.312 61.913 62.300 -0.126 0.000 1.026 93 V CB 1.300 32.831 31.823 -0.487 0.000 0.981 93 V HN 0.281 nan 8.190 nan 0.000 0.480 94 D N 7.654 128.178 120.400 0.207 0.000 2.450 94 D HA 0.042 4.668 4.640 -0.023 0.000 0.247 94 D C -1.307 175.117 176.300 0.206 0.000 1.162 94 D CA -1.232 52.932 54.000 0.274 0.000 0.879 94 D CB 1.851 42.812 40.800 0.270 0.000 1.163 94 D HN 0.312 nan 8.370 nan 0.000 0.472 95 P HA -0.134 nan 4.420 nan 0.000 0.226 95 P C 1.535 178.916 177.300 0.135 0.000 1.146 95 P CA 0.364 63.559 63.100 0.158 0.000 0.773 95 P CB 0.327 31.950 31.700 -0.128 0.000 0.772 96 V N 0.347 120.307 119.914 0.077 0.000 2.626 96 V HA -0.194 3.912 4.120 -0.023 0.000 0.252 96 V C 1.850 177.942 176.094 -0.003 0.000 1.067 96 V CA 1.942 64.257 62.300 0.025 0.000 1.081 96 V CB -1.529 30.307 31.823 0.022 0.000 0.686 96 V HN 0.183 nan 8.190 nan 0.000 0.468 97 N N -0.659 118.041 118.700 -0.000 0.000 2.457 97 N HA -0.016 4.710 4.740 -0.023 0.000 0.180 97 N C 1.443 176.845 175.510 -0.180 0.000 1.050 97 N CA 0.742 53.726 53.050 -0.110 0.000 0.906 97 N CB -0.150 38.218 38.487 -0.198 0.000 0.968 97 N HN 0.420 nan 8.380 nan 0.000 0.445 98 F N 1.403 121.289 119.950 -0.106 0.000 2.293 98 F HA 0.014 4.517 4.527 -0.040 0.000 0.297 98 F C 2.328 178.074 175.800 -0.091 0.000 1.089 98 F CA 0.769 58.703 58.000 -0.109 0.000 1.377 98 F CB -0.026 38.882 39.000 -0.153 0.000 1.051 98 F HN -0.022 nan 8.300 nan 0.000 0.511 99 K N 0.915 121.353 120.400 0.063 0.000 2.147 99 K HA -0.151 4.155 4.320 -0.023 0.000 0.205 99 K C 1.874 178.454 176.600 -0.034 0.000 1.049 99 K CA 1.305 57.594 56.287 0.002 0.000 0.936 99 K CB -0.294 32.182 32.500 -0.039 0.000 0.722 99 K HN 0.323 nan 8.250 nan 0.000 0.446 100 L N 1.051 122.205 121.223 -0.116 0.000 2.072 100 L HA -0.114 4.212 4.340 -0.023 0.000 0.205 100 L C 2.596 179.476 176.870 0.016 0.000 1.079 100 L CA 0.738 55.465 54.840 -0.188 0.000 0.752 100 L CB -0.421 41.424 42.059 -0.357 0.000 0.906 100 L HN 0.324 nan 8.230 nan 0.000 0.436 101 L N -1.077 120.137 121.223 -0.015 0.000 2.179 101 L HA -0.126 4.200 4.340 -0.023 0.000 0.208 101 L C 2.564 179.467 176.870 0.055 0.000 1.096 101 L CA 1.016 55.857 54.840 0.003 0.000 0.779 101 L CB 0.010 42.028 42.059 -0.069 0.000 0.922 101 L HN 0.195 nan 8.230 nan 0.000 0.443 102 S N -0.905 114.835 115.700 0.068 0.000 2.383 102 S HA -0.260 4.196 4.470 -0.023 0.000 0.229 102 S C 1.867 176.554 174.600 0.144 0.000 1.030 102 S CA 1.365 59.621 58.200 0.093 0.000 1.002 102 S CB -0.463 62.785 63.200 0.080 0.000 0.829 102 S HN 0.635 nan 8.310 nan 0.000 0.467 103 H N -0.520 118.592 119.070 0.070 0.000 2.436 103 H HA -0.011 4.538 4.556 -0.011 0.000 0.294 103 H C 1.829 177.218 175.328 0.103 0.000 1.048 103 H CA 1.402 57.512 56.048 0.102 0.000 1.353 103 H CB -0.193 29.641 29.762 0.120 0.000 1.414 103 H HN 0.419 nan 8.280 nan 0.000 0.536 104 C N 0.475 119.777 119.300 0.002 0.000 2.468 104 C HA 0.002 4.448 4.460 -0.023 0.000 0.277 104 C C 2.814 177.757 174.990 -0.080 0.000 1.400 104 C CA 0.023 58.989 59.018 -0.088 0.000 1.770 104 C CB -0.935 26.821 27.740 0.027 0.000 1.905 104 C HN 0.451 nan 8.230 nan 0.000 0.519 105 L N -0.189 121.033 121.223 -0.001 0.000 2.095 105 L HA 0.006 4.332 4.340 -0.023 0.000 0.204 105 L C 2.316 179.215 176.870 0.048 0.000 1.080 105 L CA 1.202 56.080 54.840 0.063 0.000 0.759 105 L CB -0.511 41.627 42.059 0.132 0.000 0.914 105 L HN 0.132 nan 8.230 nan 0.000 0.439 106 L N -1.027 120.217 121.223 0.034 0.000 1.989 106 L HA -0.213 4.113 4.340 -0.023 0.000 0.211 106 L C 2.441 179.231 176.870 -0.133 0.000 1.071 106 L CA 1.760 56.635 54.840 0.058 0.000 0.749 106 L CB -0.734 41.387 42.059 0.104 0.000 0.890 106 L HN 0.051 nan 8.230 nan 0.000 0.431 107 V N -1.259 118.500 119.914 -0.259 0.000 2.407 107 V HA -0.289 3.817 4.120 -0.023 0.000 0.248 107 V C 2.390 178.302 176.094 -0.304 0.000 1.055 107 V CA 2.069 64.166 62.300 -0.337 0.000 1.049 107 V CB -0.888 30.713 31.823 -0.369 0.000 0.662 107 V HN 0.504 nan 8.190 nan 0.000 0.455 108 T N 0.009 114.444 114.554 -0.199 0.000 2.904 108 T HA -0.067 4.269 4.350 -0.023 0.000 0.267 108 T C 1.803 176.379 174.700 -0.207 0.000 1.059 108 T CA 0.993 62.996 62.100 -0.161 0.000 1.137 108 T CB -0.183 68.658 68.868 -0.045 0.000 0.879 108 T HN 0.157 nan 8.240 nan 0.000 0.467 109 L N 1.144 122.264 121.223 -0.173 0.000 2.109 109 L HA 0.236 4.562 4.340 -0.023 0.000 0.207 109 L C 2.681 179.337 176.870 -0.357 0.000 1.086 109 L CA 1.119 55.869 54.840 -0.150 0.000 0.760 109 L CB -1.198 40.916 42.059 0.092 0.000 0.910 109 L HN 0.210 nan 8.230 nan 0.000 0.437 110 A N -0.810 121.584 122.820 -0.710 0.000 1.972 110 A HA -0.079 4.227 4.320 -0.023 0.000 0.219 110 A C 2.254 179.452 177.584 -0.643 0.000 1.169 110 A CA 1.510 52.807 52.037 -1.232 0.000 0.635 110 A CB -0.691 17.512 19.000 -1.328 0.000 0.810 110 A HN 0.360 nan 8.150 nan 0.000 0.446 111 A N -2.393 120.113 122.820 -0.523 0.000 2.238 111 A HA 0.103 4.409 4.320 -0.023 0.000 0.208 111 A C 1.541 178.764 177.584 -0.602 0.000 1.177 111 A CA 0.735 52.469 52.037 -0.506 0.000 0.804 111 A CB -0.429 18.247 19.000 -0.541 0.000 0.823 111 A HN 0.612 nan 8.150 nan 0.000 0.482 112 H N -1.514 117.330 119.070 -0.376 0.000 3.241 112 H HA 0.326 4.867 4.556 -0.024 0.000 0.260 112 H C -0.320 174.889 175.328 -0.199 0.000 1.084 112 H CA 0.191 56.024 56.048 -0.359 0.000 1.203 112 H CB 0.601 29.910 29.762 -0.753 0.000 1.524 112 H HN 0.318 nan 8.280 nan 0.000 0.521 113 L N 3.318 124.511 121.223 -0.049 0.000 2.679 113 L HA 0.208 4.534 4.340 -0.023 0.000 0.238 113 L C -1.475 175.396 176.870 0.001 0.000 1.330 113 L CA -1.421 53.431 54.840 0.020 0.000 0.935 113 L CB 1.302 43.410 42.059 0.082 0.000 1.243 113 L HN -0.090 nan 8.230 nan 0.000 0.484 114 P HA -0.323 nan 4.420 nan 0.000 0.230 114 P C 0.620 177.931 177.300 0.019 0.000 1.124 114 P CA 2.122 65.199 63.100 -0.038 0.000 0.985 114 P CB 0.279 31.963 31.700 -0.027 0.000 0.774 115 A N -1.441 121.408 122.820 0.048 0.000 3.355 115 A HA 0.294 4.600 4.320 -0.023 0.000 0.290 115 A C 0.977 178.617 177.584 0.092 0.000 0.973 115 A CA -0.498 51.590 52.037 0.085 0.000 0.933 115 A CB 0.337 19.369 19.000 0.053 0.000 1.138 115 A HN 0.068 nan 8.150 nan 0.000 0.490 116 E N -0.533 119.745 120.200 0.130 0.000 2.421 116 E HA 0.072 4.408 4.350 -0.023 0.000 0.209 116 E C -0.214 176.473 176.600 0.145 0.000 0.871 116 E CA -0.091 56.373 56.400 0.106 0.000 1.064 116 E CB 0.116 29.877 29.700 0.101 0.000 1.075 116 E HN 0.585 nan 8.360 nan 0.000 0.513 117 F N 3.854 123.815 119.950 0.019 0.000 2.588 117 F HA 0.006 4.517 4.527 -0.027 0.000 0.367 117 F C 0.311 176.137 175.800 0.044 0.000 1.228 117 F CA 0.609 58.623 58.000 0.023 0.000 1.289 117 F CB -0.427 38.563 39.000 -0.015 0.000 1.738 117 F HN -0.301 nan 8.300 nan 0.000 0.680 118 T N 5.402 119.904 114.554 -0.086 0.000 2.899 118 T HA 0.112 4.448 4.350 -0.023 0.000 0.295 118 T C -1.106 173.487 174.700 -0.179 0.000 1.033 118 T CA -1.099 60.954 62.100 -0.077 0.000 1.084 118 T CB 1.325 70.171 68.868 -0.037 0.000 0.979 118 T HN 0.228 nan 8.240 nan 0.000 0.532 119 P HA -0.105 nan 4.420 nan 0.000 0.216 119 P C 1.131 178.359 177.300 -0.121 0.000 1.150 119 P CA 1.028 64.076 63.100 -0.086 0.000 0.837 119 P CB 0.021 31.701 31.700 -0.034 0.000 0.786 120 A N -0.416 122.350 122.820 -0.090 0.000 1.969 120 A HA -0.043 4.263 4.320 -0.023 0.000 0.218 120 A C 2.373 179.906 177.584 -0.084 0.000 1.169 120 A CA 1.422 53.413 52.037 -0.076 0.000 0.635 120 A CB -1.355 17.615 19.000 -0.049 0.000 0.810 120 A HN 0.104 nan 8.150 nan 0.000 0.445 121 V N -0.934 118.912 119.914 -0.113 0.000 2.725 121 V HA -0.163 3.943 4.120 -0.023 0.000 0.247 121 V C 2.287 178.286 176.094 -0.159 0.000 1.058 121 V CA 1.654 63.886 62.300 -0.112 0.000 1.080 121 V CB -0.940 30.822 31.823 -0.101 0.000 0.713 121 V HN 0.876 nan 8.190 nan 0.000 0.465 122 H N 0.793 119.566 119.070 -0.495 0.000 2.352 122 H HA -0.183 4.357 4.556 -0.027 0.000 0.299 122 H C 2.207 177.416 175.328 -0.199 0.000 1.097 122 H CA 1.509 57.180 56.048 -0.628 0.000 1.311 122 H CB 0.167 29.445 29.762 -0.806 0.000 1.377 122 H HN 0.406 nan 8.280 nan 0.000 0.504 123 A N 0.139 122.896 122.820 -0.104 0.000 1.898 123 A HA -0.133 4.173 4.320 -0.023 0.000 0.216 123 A C 2.593 180.175 177.584 -0.003 0.000 1.181 123 A CA 1.622 53.603 52.037 -0.093 0.000 0.620 123 A CB -0.731 18.200 19.000 -0.115 0.000 0.819 123 A HN 0.478 nan 8.150 nan 0.000 0.442 124 S N -0.535 115.165 115.700 0.001 0.000 2.423 124 S HA 0.017 4.473 4.470 -0.023 0.000 0.231 124 S C 1.768 176.427 174.600 0.099 0.000 1.014 124 S CA 0.975 59.194 58.200 0.032 0.000 0.965 124 S CB -0.320 62.883 63.200 0.004 0.000 0.785 124 S HN 0.497 nan 8.310 nan 0.000 0.495 125 L N 0.825 122.118 121.223 0.117 0.000 2.072 125 L HA -0.095 4.231 4.340 -0.023 0.000 0.205 125 L C 2.315 179.333 176.870 0.247 0.000 1.079 125 L CA 1.368 56.337 54.840 0.215 0.000 0.752 125 L CB -0.425 41.767 42.059 0.220 0.000 0.906 125 L HN 0.276 nan 8.230 nan 0.000 0.436 126 D N 0.213 120.737 120.400 0.206 0.000 2.084 126 D HA -0.259 4.367 4.640 -0.023 0.000 0.194 126 D C 2.165 178.533 176.300 0.113 0.000 0.990 126 D CA 1.446 55.552 54.000 0.177 0.000 0.826 126 D CB 0.134 41.043 40.800 0.181 0.000 0.971 126 D HN -0.049 nan 8.370 nan 0.000 0.453 127 K N -1.179 119.279 120.400 0.097 0.000 2.074 127 K HA -0.174 4.132 4.320 -0.023 0.000 0.209 127 K C 1.977 178.630 176.600 0.087 0.000 1.048 127 K CA 1.415 57.743 56.287 0.068 0.000 0.926 127 K CB -0.425 32.110 32.500 0.058 0.000 0.713 127 K HN 0.251 nan 8.250 nan 0.000 0.444 128 F N 0.763 120.704 119.950 -0.015 0.000 2.113 128 F HA -0.077 4.439 4.527 -0.019 0.000 0.297 128 F C 1.432 177.203 175.800 -0.048 0.000 1.103 128 F CA 1.229 59.204 58.000 -0.040 0.000 1.248 128 F CB -0.210 38.759 39.000 -0.051 0.000 0.999 128 F HN -0.075 nan 8.300 nan 0.000 0.475 129 L N 0.194 121.289 121.223 -0.214 0.000 2.201 129 L HA -0.126 4.200 4.340 -0.023 0.000 0.212 129 L C 2.681 179.415 176.870 -0.227 0.000 1.105 129 L CA 0.953 55.604 54.840 -0.315 0.000 0.775 129 L CB -0.979 41.055 42.059 -0.042 0.000 0.913 129 L HN 0.321 nan 8.230 nan 0.000 0.440 130 A N -1.416 121.322 122.820 -0.138 0.000 2.016 130 A HA -0.099 4.207 4.320 -0.023 0.000 0.217 130 A C 2.492 179.975 177.584 -0.169 0.000 1.162 130 A CA 1.442 53.411 52.037 -0.114 0.000 0.662 130 A CB -0.252 18.711 19.000 -0.061 0.000 0.812 130 A HN 0.284 nan 8.150 nan 0.000 0.450 131 S N -0.621 114.959 115.700 -0.199 0.000 2.371 131 S HA -0.076 4.380 4.470 -0.023 0.000 0.224 131 S C 1.908 176.347 174.600 -0.269 0.000 1.029 131 S CA 1.259 59.341 58.200 -0.197 0.000 0.978 131 S CB -0.224 62.890 63.200 -0.144 0.000 0.833 131 S HN 0.323 nan 8.310 nan 0.000 0.466 132 V N 1.376 121.052 119.914 -0.397 0.000 2.307 132 V HA -0.132 3.974 4.120 -0.023 0.000 0.245 132 V C 2.395 178.291 176.094 -0.329 0.000 1.045 132 V CA 1.807 63.874 62.300 -0.387 0.000 1.024 132 V CB -0.828 30.674 31.823 -0.536 0.000 0.651 132 V HN 0.410 nan 8.190 nan 0.000 0.449 133 S N -0.450 115.066 115.700 -0.306 0.000 2.383 133 S HA -0.221 4.235 4.470 -0.023 0.000 0.229 133 S C 2.056 176.343 174.600 -0.521 0.000 1.030 133 S CA 2.042 60.012 58.200 -0.384 0.000 1.002 133 S CB -0.388 62.693 63.200 -0.198 0.000 0.829 133 S HN 0.676 nan 8.310 nan 0.000 0.467 134 T N 1.398 115.741 114.554 -0.352 0.000 2.904 134 T HA 0.021 4.357 4.350 -0.023 0.000 0.267 134 T C 1.854 176.374 174.700 -0.300 0.000 1.059 134 T CA 0.730 62.641 62.100 -0.314 0.000 1.137 134 T CB -0.184 68.557 68.868 -0.211 0.000 0.879 134 T HN 0.156 nan 8.240 nan 0.000 0.467 135 V N 1.341 121.094 119.914 -0.269 0.000 2.379 135 V HA -0.014 4.092 4.120 -0.023 0.000 0.245 135 V C 2.327 178.276 176.094 -0.242 0.000 1.044 135 V CA 1.315 63.491 62.300 -0.207 0.000 1.036 135 V CB -0.403 31.321 31.823 -0.165 0.000 0.664 135 V HN 0.452 nan 8.190 nan 0.000 0.453 136 L N -0.748 120.265 121.223 -0.350 0.000 2.291 136 L HA -0.107 4.219 4.340 -0.023 0.000 0.214 136 L C 2.344 178.927 176.870 -0.478 0.000 1.120 136 L CA 1.426 56.030 54.840 -0.393 0.000 0.799 136 L CB -0.539 41.194 42.059 -0.544 0.000 0.925 136 L HN 0.290 nan 8.230 nan 0.000 0.446 137 T N -1.790 112.363 114.554 -0.668 0.000 3.065 137 T HA -0.017 4.319 4.350 -0.023 0.000 0.252 137 T C 2.045 176.460 174.700 -0.475 0.000 1.099 137 T CA 0.437 62.018 62.100 -0.866 0.000 1.063 137 T CB 0.205 68.540 68.868 -0.888 0.000 0.948 137 T HN 0.159 nan 8.240 nan 0.000 0.506 138 S N 1.543 117.087 115.700 -0.261 0.000 2.392 138 S HA -0.109 4.347 4.470 -0.023 0.000 0.232 138 S C 1.502 176.095 174.600 -0.011 0.000 1.041 138 S CA 1.314 59.443 58.200 -0.119 0.000 1.026 138 S CB -0.075 63.069 63.200 -0.094 0.000 0.845 138 S HN 0.547 nan 8.310 nan 0.000 0.465 139 K N -0.517 119.916 120.400 0.054 0.000 2.493 139 K HA 0.214 4.520 4.320 -0.023 0.000 0.207 139 K C 0.598 177.277 176.600 0.132 0.000 1.033 139 K CA -0.148 56.181 56.287 0.069 0.000 1.161 139 K CB 0.083 32.591 32.500 0.014 0.000 0.873 139 K HN 0.424 nan 8.250 nan 0.000 0.491 140 Y N 2.033 122.291 120.300 -0.068 0.000 2.224 140 Y HA -0.207 4.333 4.550 -0.017 0.000 0.289 140 Y C 1.320 177.232 175.900 0.019 0.000 1.146 140 Y CA 0.676 58.757 58.100 -0.033 0.000 1.182 140 Y CB 0.354 38.793 38.460 -0.034 0.000 0.983 140 Y HN 0.168 nan 8.280 nan 0.000 0.524 141 R N 0.000 120.604 120.500 0.173 0.000 2.786 141 R HA 0.000 4.326 4.340 -0.023 0.000 0.208 141 R CA 0.000 56.164 56.100 0.107 0.000 0.921 141 R CB 0.000 30.359 30.300 0.098 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535