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 2vkv_1_A DATA FIRST_RESID 6 DATA SEQUENCE KSKVINSALE LGNEVGIEGL TTRKLAQKLG VEQPTLYWHV KNKRALLDAL DATA SEQUENCE AVEILARHHD YSLPAAGESW QSFLRNNAMS FRRALLRYRD GAKVHLGTRP DATA SEQUENCE DEKQYDTVET QLRFMTENGF SLRDGLYAIS AVSHFTLGAV LEQQEHTAAL DATA SEQUENCE TDRPAAPDEN LPPLLREALQ IMDSDDGEQA FLHGLESLIR GFEVQLTALL 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.585 176.600 -0.024 0.000 0.988 6 K CA 0.000 56.264 56.287 -0.039 0.000 0.838 6 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 7 S N 1.915 117.594 115.700 -0.035 0.000 2.338 7 S HA -0.138 4.331 4.470 -0.001 0.000 0.218 7 S C 2.207 176.792 174.600 -0.025 0.000 1.032 7 S CA 2.666 60.850 58.200 -0.026 0.000 0.999 7 S CB 0.042 63.226 63.200 -0.026 0.000 0.905 7 S HN 0.400 nan 8.310 nan 0.000 0.439 8 K N 0.849 121.230 120.400 -0.031 0.000 2.147 8 K HA 0.086 4.405 4.320 -0.001 0.000 0.205 8 K C 2.154 178.742 176.600 -0.021 0.000 1.049 8 K CA 1.509 57.780 56.287 -0.026 0.000 0.936 8 K CB -1.474 31.008 32.500 -0.030 0.000 0.722 8 K HN 0.383 nan 8.250 nan 0.000 0.446 9 V N 0.839 120.742 119.914 -0.018 0.000 2.287 9 V HA -0.249 3.871 4.120 -0.001 0.000 0.248 9 V C 2.428 178.519 176.094 -0.004 0.000 1.053 9 V CA 1.875 64.180 62.300 0.008 0.000 1.027 9 V CB -0.431 31.433 31.823 0.068 0.000 0.646 9 V HN 0.520 nan 8.190 nan 0.000 0.447 10 I N 0.586 121.150 120.570 -0.010 0.000 2.208 10 I HA -0.238 3.931 4.170 -0.001 0.000 0.245 10 I C 2.261 178.350 176.117 -0.047 0.000 1.097 10 I CA 1.785 63.067 61.300 -0.029 0.000 1.363 10 I CB -0.757 37.227 38.000 -0.027 0.000 1.051 10 I HN 0.345 nan 8.210 nan 0.000 0.413 11 N N -0.096 118.583 118.700 -0.035 0.000 2.120 11 N HA -0.155 4.584 4.740 -0.001 0.000 0.188 11 N C 1.925 177.414 175.510 -0.035 0.000 1.024 11 N CA 1.783 54.812 53.050 -0.033 0.000 0.852 11 N CB -0.065 38.412 38.487 -0.016 0.000 1.003 11 N HN 0.262 nan 8.380 nan 0.000 0.424 12 S N -0.299 115.384 115.700 -0.027 0.000 2.383 12 S HA 0.013 4.483 4.470 -0.001 0.000 0.227 12 S C 2.018 176.597 174.600 -0.036 0.000 1.026 12 S CA 0.930 59.116 58.200 -0.024 0.000 0.981 12 S CB -0.444 62.746 63.200 -0.017 0.000 0.818 12 S HN 0.553 nan 8.310 nan 0.000 0.472 13 A N 1.377 124.170 122.820 -0.044 0.000 1.930 13 A HA 0.110 4.430 4.320 -0.001 0.000 0.217 13 A C 2.105 179.640 177.584 -0.082 0.000 1.175 13 A CA 0.846 52.850 52.037 -0.055 0.000 0.627 13 A CB -0.617 18.352 19.000 -0.052 0.000 0.815 13 A HN 0.422 nan 8.150 nan 0.000 0.443 14 L N -0.910 120.244 121.223 -0.116 0.000 2.027 14 L HA -0.193 4.146 4.340 -0.001 0.000 0.206 14 L C 2.686 179.472 176.870 -0.139 0.000 1.074 14 L CA 1.867 56.583 54.840 -0.207 0.000 0.745 14 L CB -0.390 41.483 42.059 -0.310 0.000 0.898 14 L HN 0.585 nan 8.230 nan 0.000 0.433 15 E N 0.145 120.302 120.200 -0.071 0.000 2.077 15 E HA -0.283 4.067 4.350 -0.001 0.000 0.193 15 E C 2.199 178.790 176.600 -0.015 0.000 0.989 15 E CA 1.233 57.622 56.400 -0.019 0.000 0.800 15 E CB -0.001 29.696 29.700 -0.005 0.000 0.746 15 E HN 0.267 nan 8.360 nan 0.000 0.452 16 L N 0.365 121.572 121.223 -0.027 0.000 2.056 16 L HA -0.005 4.334 4.340 -0.001 0.000 0.207 16 L C 2.230 179.088 176.870 -0.022 0.000 1.078 16 L CA 2.332 57.158 54.840 -0.022 0.000 0.749 16 L CB -0.910 41.132 42.059 -0.028 0.000 0.901 16 L HN 0.193 nan 8.230 nan 0.000 0.433 17 G N -0.722 108.057 108.800 -0.035 0.000 2.442 17 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.219 17 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.219 17 G C 1.460 176.357 174.900 -0.005 0.000 1.141 17 G CA 0.837 45.919 45.100 -0.029 0.000 0.763 17 G HN 0.516 nan 8.290 nan 0.000 0.554 18 N N 0.352 119.058 118.700 0.011 0.000 2.396 18 N HA -0.038 4.701 4.740 -0.001 0.000 0.180 18 N C 1.949 177.474 175.510 0.025 0.000 1.028 18 N CA 0.775 53.853 53.050 0.046 0.000 0.893 18 N CB 0.064 38.613 38.487 0.102 0.000 0.967 18 N HN 0.522 nan 8.380 nan 0.000 0.440 19 E N 0.102 120.309 120.200 0.012 0.000 2.190 19 E HA -0.034 4.316 4.350 -0.001 0.000 0.191 19 E C 1.622 178.222 176.600 -0.000 0.000 0.978 19 E CA 0.606 57.010 56.400 0.006 0.000 0.839 19 E CB 0.470 30.172 29.700 0.003 0.000 0.787 19 E HN 0.215 nan 8.360 nan 0.000 0.473 20 V N -3.721 116.191 119.914 -0.003 0.000 3.398 20 V HA 0.492 4.611 4.120 -0.001 0.000 0.298 20 V C 0.579 176.669 176.094 -0.007 0.000 1.496 20 V CA 0.082 62.379 62.300 -0.006 0.000 1.044 20 V CB 0.128 31.945 31.823 -0.009 0.000 0.880 20 V HN 0.190 nan 8.190 nan 0.000 0.443 21 G N 0.690 109.487 108.800 -0.005 0.000 2.829 21 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.628 21 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.628 21 G C 0.300 175.195 174.900 -0.009 0.000 1.412 21 G CA 0.078 45.175 45.100 -0.004 0.000 0.864 21 G HN 0.647 nan 8.290 nan 0.000 0.544 22 I N 0.217 120.783 120.570 -0.007 0.000 2.286 22 I HA -0.111 4.058 4.170 -0.001 0.000 0.248 22 I C 2.482 178.593 176.117 -0.010 0.000 1.115 22 I CA 2.555 63.850 61.300 -0.009 0.000 1.392 22 I CB -0.101 37.897 38.000 -0.003 0.000 1.065 22 I HN 0.738 nan 8.210 nan 0.000 0.418 23 E N 0.593 120.788 120.200 -0.008 0.000 2.106 23 E HA -0.123 4.226 4.350 -0.001 0.000 0.192 23 E C 2.004 178.599 176.600 -0.009 0.000 0.984 23 E CA 1.236 57.632 56.400 -0.007 0.000 0.806 23 E CB -0.537 29.161 29.700 -0.005 0.000 0.750 23 E HN 0.576 nan 8.360 nan 0.000 0.458 24 G N 0.395 109.189 108.800 -0.010 0.000 2.744 24 G HA2 -0.068 3.891 3.960 -0.001 0.000 0.211 24 G HA3 -0.068 3.891 3.960 -0.001 0.000 0.211 24 G C 0.476 175.365 174.900 -0.018 0.000 1.143 24 G CA -0.358 44.734 45.100 -0.012 0.000 0.788 24 G HN 0.181 nan 8.290 nan 0.000 0.534 25 L N 3.403 124.612 121.223 -0.022 0.000 2.382 25 L HA 0.207 4.546 4.340 -0.001 0.000 0.259 25 L C 0.825 177.671 176.870 -0.040 0.000 1.291 25 L CA -0.343 54.477 54.840 -0.032 0.000 1.176 25 L CB -0.446 41.592 42.059 -0.035 0.000 1.373 25 L HN 0.186 nan 8.230 nan 0.000 0.426 26 T N -2.487 112.044 114.554 -0.039 0.000 2.944 26 T HA 0.228 4.577 4.350 -0.001 0.000 0.284 26 T C 1.213 175.867 174.700 -0.078 0.000 1.010 26 T CA -0.545 61.529 62.100 -0.044 0.000 1.025 26 T CB 1.654 70.508 68.868 -0.022 0.000 1.079 26 T HN 0.302 nan 8.240 nan 0.000 0.516 27 T N 0.958 115.447 114.554 -0.108 0.000 2.708 27 T HA -0.059 4.290 4.350 -0.001 0.000 0.266 27 T C 2.804 177.432 174.700 -0.120 0.000 1.037 27 T CA 1.924 63.900 62.100 -0.206 0.000 1.146 27 T CB -0.774 67.881 68.868 -0.355 0.000 0.865 27 T HN 0.796 nan 8.240 nan 0.000 0.435 28 R N 2.044 122.516 120.500 -0.047 0.000 2.094 28 R HA -0.124 4.216 4.340 -0.001 0.000 0.239 28 R C 2.256 178.540 176.300 -0.026 0.000 1.137 28 R CA 2.270 58.361 56.100 -0.016 0.000 0.943 28 R CB -1.249 29.055 30.300 0.005 0.000 0.850 28 R HN 0.516 nan 8.270 nan 0.000 0.433 29 K N -0.344 120.039 120.400 -0.029 0.000 2.155 29 K HA 0.016 4.335 4.320 -0.001 0.000 0.203 29 K C 2.225 178.806 176.600 -0.031 0.000 1.052 29 K CA 1.130 57.402 56.287 -0.025 0.000 0.948 29 K CB -0.199 32.289 32.500 -0.021 0.000 0.728 29 K HN 0.246 nan 8.250 nan 0.000 0.448 30 L N 1.176 122.370 121.223 -0.049 0.000 2.056 30 L HA -0.043 4.296 4.340 -0.001 0.000 0.207 30 L C 2.196 179.043 176.870 -0.038 0.000 1.078 30 L CA 1.619 56.429 54.840 -0.048 0.000 0.749 30 L CB -0.684 41.332 42.059 -0.071 0.000 0.901 30 L HN 0.082 nan 8.230 nan 0.000 0.433 31 A N -1.077 121.714 122.820 -0.049 0.000 1.940 31 A HA -0.267 4.052 4.320 -0.001 0.000 0.219 31 A C 2.182 179.761 177.584 -0.009 0.000 1.176 31 A CA 1.904 53.925 52.037 -0.027 0.000 0.631 31 A CB -0.555 18.426 19.000 -0.032 0.000 0.814 31 A HN 0.671 nan 8.150 nan 0.000 0.446 32 Q N -0.833 118.960 119.800 -0.012 0.000 2.050 32 Q HA -0.198 4.142 4.340 -0.001 0.000 0.202 32 Q C 2.214 178.210 176.000 -0.005 0.000 0.980 32 Q CA 1.781 57.581 55.803 -0.005 0.000 0.840 32 Q CB -0.200 28.534 28.738 -0.006 0.000 0.898 32 Q HN 0.714 nan 8.270 nan 0.000 0.424 33 K N 0.833 121.227 120.400 -0.009 0.000 2.147 33 K HA -0.116 4.203 4.320 -0.001 0.000 0.205 33 K C 1.773 178.370 176.600 -0.006 0.000 1.049 33 K CA 0.866 57.148 56.287 -0.008 0.000 0.936 33 K CB 0.033 32.526 32.500 -0.012 0.000 0.722 33 K HN 0.130 nan 8.250 nan 0.000 0.446 34 L N -0.587 120.634 121.223 -0.003 0.000 2.492 34 L HA 0.107 4.446 4.340 -0.001 0.000 0.223 34 L C 1.038 177.909 176.870 0.001 0.000 1.132 34 L CA 0.520 55.361 54.840 0.001 0.000 0.850 34 L CB 0.001 42.068 42.059 0.013 0.000 0.966 34 L HN 0.550 nan 8.230 nan 0.000 0.454 35 G N 0.923 109.724 108.800 0.002 0.000 2.182 35 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.248 35 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.248 35 G C 0.042 174.947 174.900 0.008 0.000 1.042 35 G CA 0.258 45.360 45.100 0.003 0.000 0.775 35 G HN 0.291 nan 8.290 nan 0.000 0.501 36 V N -4.064 115.858 119.914 0.013 0.000 3.102 36 V HA 0.938 5.057 4.120 -0.001 0.000 0.312 36 V C 0.111 176.220 176.094 0.025 0.000 1.135 36 V CA -1.665 60.648 62.300 0.021 0.000 1.022 36 V CB 1.855 33.698 31.823 0.033 0.000 1.056 36 V HN 0.193 nan 8.190 nan 0.000 0.436 37 E N 0.928 121.148 120.200 0.033 0.000 2.383 37 E HA 0.242 4.591 4.350 -0.001 0.000 0.264 37 E C 0.843 177.475 176.600 0.053 0.000 1.050 37 E CA -0.005 56.419 56.400 0.040 0.000 0.896 37 E CB 0.851 30.576 29.700 0.042 0.000 0.982 37 E HN 0.723 nan 8.360 nan 0.000 0.424 38 Q N 2.130 121.970 119.800 0.066 0.000 2.096 38 Q HA -0.145 4.194 4.340 -0.001 0.000 0.204 38 Q C -0.745 175.374 176.000 0.197 0.000 0.982 38 Q CA 1.545 57.406 55.803 0.096 0.000 0.850 38 Q CB -0.902 27.926 28.738 0.150 0.000 0.901 38 Q HN 0.454 nan 8.270 nan 0.000 0.422 39 P HA -0.194 nan 4.420 nan 0.000 0.217 39 P C 1.417 178.805 177.300 0.146 0.000 1.148 39 P CA 1.991 65.196 63.100 0.174 0.000 0.828 39 P CB -0.263 31.489 31.700 0.087 0.000 0.783 40 T N -2.751 111.869 114.554 0.111 0.000 2.812 40 T HA -0.113 4.236 4.350 -0.001 0.000 0.264 40 T C 1.765 176.554 174.700 0.148 0.000 1.042 40 T CA 0.755 62.926 62.100 0.119 0.000 1.140 40 T CB -1.204 67.723 68.868 0.098 0.000 0.870 40 T HN -0.089 nan 8.240 nan 0.000 0.445 41 L N -0.008 121.253 121.223 0.064 0.000 2.046 41 L HA 0.072 4.412 4.340 -0.001 0.000 0.208 41 L C 2.376 179.052 176.870 -0.324 0.000 1.077 41 L CA 1.662 56.430 54.840 -0.121 0.000 0.747 41 L CB -1.094 40.866 42.059 -0.166 0.000 0.896 41 L HN 0.265 nan 8.230 nan 0.000 0.432 42 Y N -1.649 118.575 120.300 -0.127 0.000 2.256 42 Y HA -0.280 4.270 4.550 0.000 0.000 0.288 42 Y C 2.707 178.541 175.900 -0.111 0.000 1.155 42 Y CA 2.274 60.304 58.100 -0.118 0.000 1.203 42 Y CB -1.334 37.091 38.460 -0.059 0.000 0.980 42 Y HN 0.388 nan 8.280 nan 0.000 0.530 43 W N 0.513 121.868 121.300 0.092 0.000 2.332 43 W HA -0.245 4.415 4.660 -0.001 0.000 0.321 43 W C 2.679 179.233 176.519 0.059 0.000 1.219 43 W CA 2.299 59.693 57.345 0.081 0.000 1.277 43 W CB -1.592 27.933 29.460 0.107 0.000 1.161 43 W HN 0.543 nan 8.180 nan 0.000 0.476 44 H N -1.911 117.178 119.070 0.032 0.000 2.415 44 H HA 0.259 4.816 4.556 0.001 0.000 0.297 44 H C 0.636 175.969 175.328 0.007 0.000 1.048 44 H CA 1.296 57.352 56.048 0.014 0.000 1.365 44 H CB -1.124 28.639 29.762 0.001 0.000 1.421 44 H HN 0.125 nan 8.280 nan 0.000 0.533 45 V N 2.351 121.916 119.914 -0.582 0.000 2.339 45 V HA 0.288 4.408 4.120 -0.001 0.000 0.261 45 V C 1.519 177.523 176.094 -0.150 0.000 1.058 45 V CA 0.373 62.486 62.300 -0.311 0.000 0.897 45 V CB 0.058 31.639 31.823 -0.403 0.000 1.052 45 V HN 0.778 nan 8.190 nan 0.000 0.480 46 K N 4.698 125.069 120.400 -0.047 0.000 2.089 46 K HA -0.198 4.121 4.320 -0.001 0.000 0.210 46 K C 0.672 177.299 176.600 0.046 0.000 1.048 46 K CA 2.394 58.687 56.287 0.011 0.000 0.926 46 K CB -0.616 31.892 32.500 0.014 0.000 0.714 46 K HN 1.028 nan 8.250 nan 0.000 0.448 47 N N -4.465 114.238 118.700 0.005 0.000 3.261 47 N HA 0.140 4.879 4.740 -0.001 0.000 0.248 47 N C 0.200 175.693 175.510 -0.030 0.000 1.498 47 N CA -0.212 52.854 53.050 0.026 0.000 0.884 47 N CB 0.740 39.258 38.487 0.050 0.000 1.428 47 N HN 0.001 nan 8.380 nan 0.000 0.517 48 K N -0.560 119.827 120.400 -0.021 0.000 2.063 48 K HA -0.086 4.233 4.320 -0.001 0.000 0.208 48 K C 1.700 178.285 176.600 -0.025 0.000 1.048 48 K CA 1.366 57.630 56.287 -0.038 0.000 0.928 48 K CB -0.059 32.427 32.500 -0.023 0.000 0.713 48 K HN 0.432 nan 8.250 nan 0.000 0.442 49 R N 0.639 121.133 120.500 -0.010 0.000 2.096 49 R HA -0.035 4.304 4.340 -0.001 0.000 0.235 49 R C 1.885 178.178 176.300 -0.012 0.000 1.127 49 R CA 1.700 57.796 56.100 -0.007 0.000 0.968 49 R CB -0.724 29.577 30.300 0.001 0.000 0.861 49 R HN 0.322 nan 8.270 nan 0.000 0.440 50 A N 0.326 123.138 122.820 -0.013 0.000 1.933 50 A HA -0.120 4.199 4.320 -0.001 0.000 0.218 50 A C 2.017 179.589 177.584 -0.021 0.000 1.175 50 A CA 1.464 53.492 52.037 -0.015 0.000 0.628 50 A CB -0.673 18.319 19.000 -0.014 0.000 0.814 50 A HN 0.361 nan 8.150 nan 0.000 0.444 51 L N -0.097 121.105 121.223 -0.034 0.000 2.005 51 L HA -0.087 4.253 4.340 -0.001 0.000 0.207 51 L C 2.279 179.131 176.870 -0.030 0.000 1.072 51 L CA 1.702 56.519 54.840 -0.037 0.000 0.744 51 L CB -0.565 41.459 42.059 -0.058 0.000 0.895 51 L HN 0.396 nan 8.230 nan 0.000 0.433 52 L N -0.510 120.697 121.223 -0.028 0.000 2.042 52 L HA -0.239 4.101 4.340 -0.001 0.000 0.210 52 L C 2.314 179.172 176.870 -0.019 0.000 1.076 52 L CA 1.446 56.273 54.840 -0.022 0.000 0.749 52 L CB -1.008 41.041 42.059 -0.016 0.000 0.893 52 L HN 0.317 nan 8.230 nan 0.000 0.432 53 D N 0.378 120.766 120.400 -0.020 0.000 2.104 53 D HA -0.185 4.454 4.640 -0.001 0.000 0.194 53 D C 2.239 178.530 176.300 -0.014 0.000 0.994 53 D CA 1.630 55.616 54.000 -0.022 0.000 0.830 53 D CB -0.131 40.658 40.800 -0.018 0.000 0.959 53 D HN 0.318 nan 8.370 nan 0.000 0.452 54 A N 0.425 123.238 122.820 -0.012 0.000 1.940 54 A HA -0.155 4.164 4.320 -0.001 0.000 0.219 54 A C 2.092 179.673 177.584 -0.005 0.000 1.176 54 A CA 1.040 53.073 52.037 -0.007 0.000 0.631 54 A CB -0.578 18.418 19.000 -0.006 0.000 0.814 54 A HN 0.138 nan 8.150 nan 0.000 0.446 55 L N -0.473 120.742 121.223 -0.014 0.000 2.093 55 L HA -0.086 4.254 4.340 -0.001 0.000 0.208 55 L C 2.961 179.841 176.870 0.017 0.000 1.085 55 L CA 1.763 56.590 54.840 -0.022 0.000 0.755 55 L CB -1.202 40.831 42.059 -0.045 0.000 0.904 55 L HN 0.398 nan 8.230 nan 0.000 0.435 56 A N -0.940 121.897 122.820 0.028 0.000 1.902 56 A HA -0.138 4.181 4.320 -0.001 0.000 0.217 56 A C 2.391 180.043 177.584 0.114 0.000 1.181 56 A CA 1.861 53.943 52.037 0.076 0.000 0.623 56 A CB -0.837 18.166 19.000 0.005 0.000 0.818 56 A HN 0.212 nan 8.150 nan 0.000 0.443 57 V N -0.082 119.872 119.914 0.068 0.000 2.307 57 V HA -0.215 3.904 4.120 -0.001 0.000 0.245 57 V C 2.578 178.726 176.094 0.089 0.000 1.045 57 V CA 2.350 64.698 62.300 0.080 0.000 1.024 57 V CB -0.703 31.142 31.823 0.037 0.000 0.651 57 V HN 0.708 nan 8.190 nan 0.000 0.449 58 E N 0.533 120.769 120.200 0.060 0.000 2.106 58 E HA -0.166 4.183 4.350 -0.001 0.000 0.192 58 E C 1.952 178.611 176.600 0.097 0.000 0.984 58 E CA 1.389 57.819 56.400 0.050 0.000 0.806 58 E CB -0.368 29.338 29.700 0.011 0.000 0.750 58 E HN 0.595 nan 8.360 nan 0.000 0.458 59 I N 0.210 120.865 120.570 0.142 0.000 2.208 59 I HA -0.288 3.881 4.170 -0.001 0.000 0.245 59 I C 2.174 178.470 176.117 0.299 0.000 1.097 59 I CA 1.004 62.473 61.300 0.283 0.000 1.363 59 I CB -0.231 37.942 38.000 0.288 0.000 1.051 59 I HN 0.183 nan 8.210 nan 0.000 0.413 60 L N 0.165 121.544 121.223 0.259 0.000 2.109 60 L HA -0.125 4.214 4.340 -0.001 0.000 0.207 60 L C 2.868 179.883 176.870 0.241 0.000 1.086 60 L CA 1.023 56.049 54.840 0.310 0.000 0.760 60 L CB -0.795 41.474 42.059 0.349 0.000 0.910 60 L HN 0.220 nan 8.230 nan 0.000 0.437 61 A N 0.536 123.445 122.820 0.149 0.000 1.908 61 A HA -0.222 4.098 4.320 -0.001 0.000 0.218 61 A C 2.418 180.010 177.584 0.013 0.000 1.181 61 A CA 1.670 53.751 52.037 0.072 0.000 0.627 61 A CB -0.439 18.585 19.000 0.040 0.000 0.818 61 A HN 0.346 nan 8.150 nan 0.000 0.445 62 R N -2.198 118.276 120.500 -0.043 0.000 2.093 62 R HA 0.010 4.349 4.340 -0.001 0.000 0.224 62 R C 1.242 177.290 176.300 -0.420 0.000 1.101 62 R CA 1.350 57.270 56.100 -0.300 0.000 0.979 62 R CB -0.118 29.884 30.300 -0.497 0.000 0.877 62 R HN 0.657 nan 8.270 nan 0.000 0.441 63 H N -2.488 116.673 119.070 0.152 0.000 3.360 63 H HA 0.093 4.648 4.556 -0.001 0.000 0.262 63 H C -0.296 175.147 175.328 0.192 0.000 1.149 63 H CA -0.136 55.991 56.048 0.132 0.000 1.181 63 H CB 0.450 30.267 29.762 0.090 0.000 1.564 63 H HN 0.070 nan 8.280 nan 0.000 0.565 64 H N 2.900 122.087 119.070 0.194 0.000 2.908 64 H HA 0.149 4.704 4.556 -0.002 0.000 0.269 64 H C 0.002 175.420 175.328 0.150 0.000 1.303 64 H CA -0.830 55.333 56.048 0.192 0.000 1.341 64 H CB 0.083 29.982 29.762 0.228 0.000 1.519 64 H HN 0.243 nan 8.280 nan 0.000 0.505 65 D N 2.151 122.622 120.400 0.118 0.000 2.369 65 D HA -0.058 4.582 4.640 -0.001 0.000 0.211 65 D C -0.129 176.170 176.300 -0.001 0.000 1.077 65 D CA -0.068 53.951 54.000 0.031 0.000 0.842 65 D CB -0.266 40.587 40.800 0.089 0.000 0.947 65 D HN 0.389 nan 8.370 nan 0.000 0.509 66 Y N 0.644 120.863 120.300 -0.134 0.000 2.553 66 Y HA 0.378 4.927 4.550 -0.001 0.000 0.369 66 Y C 0.893 176.706 175.900 -0.146 0.000 0.964 66 Y CA -0.494 57.564 58.100 -0.071 0.000 1.156 66 Y CB 0.925 39.399 38.460 0.024 0.000 1.218 66 Y HN -0.155 nan 8.280 nan 0.000 0.630 67 S N 1.040 116.576 115.700 -0.274 0.000 2.503 67 S HA 0.285 4.754 4.470 -0.001 0.000 0.217 67 S C 0.113 174.778 174.600 0.108 0.000 0.999 67 S CA 0.272 58.389 58.200 -0.137 0.000 0.914 67 S CB 0.200 63.276 63.200 -0.206 0.000 0.782 67 S HN 0.347 nan 8.310 nan 0.000 0.520 68 L N 2.181 123.362 121.223 -0.070 0.000 2.381 68 L HA 0.490 4.829 4.340 -0.001 0.000 0.268 68 L C -2.735 173.909 176.870 -0.377 0.000 0.997 68 L CA -2.621 52.076 54.840 -0.239 0.000 0.818 68 L CB 1.765 43.668 42.059 -0.259 0.000 1.310 68 L HN -0.149 nan 8.230 nan 0.000 0.416 69 P HA 0.137 nan 4.420 nan 0.000 0.271 69 P C -0.636 176.473 177.300 -0.318 0.000 1.218 69 P CA -0.296 62.433 63.100 -0.619 0.000 0.780 69 P CB 0.801 31.646 31.700 -1.425 0.000 0.901 70 A N 2.769 125.542 122.820 -0.078 0.000 2.386 70 A HA 0.497 4.817 4.320 -0.001 0.000 0.248 70 A C 0.517 178.086 177.584 -0.025 0.000 1.082 70 A CA -0.196 51.822 52.037 -0.030 0.000 0.789 70 A CB -0.372 18.686 19.000 0.096 0.000 1.025 70 A HN 0.626 nan 8.150 nan 0.000 0.490 71 A N 0.488 123.298 122.820 -0.016 0.000 2.561 71 A HA 0.445 4.764 4.320 -0.001 0.000 0.251 71 A C 1.642 179.256 177.584 0.050 0.000 1.062 71 A CA 0.948 52.991 52.037 0.010 0.000 0.761 71 A CB -1.145 17.860 19.000 0.008 0.000 0.986 71 A HN 2.762 nan 8.150 nan 0.000 0.510 72 G N 1.442 110.290 108.800 0.080 0.000 2.179 72 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.260 72 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.260 72 G C 0.205 175.188 174.900 0.138 0.000 0.977 72 G CA 0.569 45.730 45.100 0.102 0.000 0.641 72 G HN 1.128 nan 8.290 nan 0.000 0.533 73 E N 1.395 121.695 120.200 0.166 0.000 2.373 73 E HA 0.482 4.831 4.350 -0.001 0.000 0.267 73 E C 1.220 178.016 176.600 0.327 0.000 1.032 73 E CA 0.194 56.722 56.400 0.213 0.000 0.889 73 E CB 0.383 30.218 29.700 0.225 0.000 0.984 73 E HN 0.553 nan 8.360 nan 0.000 0.425 74 S N 4.684 120.527 115.700 0.238 0.000 2.593 74 S HA -0.002 4.467 4.470 -0.001 0.000 0.269 74 S C 1.325 176.154 174.600 0.382 0.000 1.334 74 S CA -0.480 57.837 58.200 0.194 0.000 1.015 74 S CB 0.377 63.560 63.200 -0.027 0.000 0.912 74 S HN 0.836 nan 8.310 nan 0.000 0.541 75 W N 1.470 122.945 121.300 0.291 0.000 2.363 75 W HA -0.149 4.510 4.660 -0.002 0.000 0.296 75 W C 1.163 177.909 176.519 0.379 0.000 1.212 75 W CA 1.050 58.617 57.345 0.370 0.000 1.260 75 W CB -1.258 28.219 29.460 0.028 0.000 1.131 75 W HN 0.661 nan 8.180 nan 0.000 0.530 76 Q N 1.630 121.070 119.800 -0.600 0.000 2.061 76 Q HA -0.210 4.129 4.340 -0.001 0.000 0.204 76 Q C 2.691 178.640 176.000 -0.086 0.000 0.984 76 Q CA 3.082 58.573 55.803 -0.521 0.000 0.846 76 Q CB -0.947 27.357 28.738 -0.723 0.000 0.902 76 Q HN 0.270 nan 8.270 nan 0.000 0.421 77 S N -0.560 115.129 115.700 -0.019 0.000 2.368 77 S HA -0.160 4.309 4.470 -0.001 0.000 0.225 77 S C 1.660 176.337 174.600 0.129 0.000 1.030 77 S CA 0.970 59.195 58.200 0.042 0.000 0.999 77 S CB -0.378 62.859 63.200 0.063 0.000 0.844 77 S HN 0.448 nan 8.310 nan 0.000 0.459 78 F N 2.272 122.335 119.950 0.189 0.000 2.095 78 F HA -0.010 4.516 4.527 -0.002 0.000 0.298 78 F C 1.857 177.796 175.800 0.231 0.000 1.104 78 F CA 1.556 59.707 58.000 0.251 0.000 1.232 78 F CB -0.624 38.562 39.000 0.309 0.000 0.987 78 F HN 0.197 nan 8.300 nan 0.000 0.475 79 L N 0.019 121.305 121.223 0.106 0.000 2.042 79 L HA -0.243 4.097 4.340 -0.001 0.000 0.210 79 L C 2.764 179.597 176.870 -0.062 0.000 1.076 79 L CA 1.857 56.695 54.840 -0.004 0.000 0.749 79 L CB -0.716 41.521 42.059 0.297 0.000 0.893 79 L HN 0.168 nan 8.230 nan 0.000 0.432 80 R N 0.182 120.660 120.500 -0.035 0.000 2.066 80 R HA -0.138 4.202 4.340 -0.001 0.000 0.232 80 R C 2.162 178.406 176.300 -0.093 0.000 1.131 80 R CA 1.547 57.616 56.100 -0.053 0.000 0.955 80 R CB -0.056 30.204 30.300 -0.067 0.000 0.851 80 R HN 0.364 nan 8.270 nan 0.000 0.432 81 N N 0.929 119.501 118.700 -0.212 0.000 2.120 81 N HA -0.209 4.531 4.740 -0.001 0.000 0.188 81 N C 1.427 176.796 175.510 -0.234 0.000 1.024 81 N CA 1.225 54.044 53.050 -0.386 0.000 0.852 81 N CB -0.657 37.270 38.487 -0.933 0.000 1.003 81 N HN 0.412 nan 8.380 nan 0.000 0.424 82 N N 1.108 119.661 118.700 -0.244 0.000 2.084 82 N HA -0.114 4.625 4.740 -0.001 0.000 0.190 82 N C 1.570 177.157 175.510 0.128 0.000 1.030 82 N CA 1.334 54.330 53.050 -0.090 0.000 0.849 82 N CB 0.055 38.169 38.487 -0.622 0.000 1.012 82 N HN 0.146 nan 8.380 nan 0.000 0.423 83 A N 1.382 124.260 122.820 0.096 0.000 1.902 83 A HA -0.111 4.208 4.320 -0.001 0.000 0.217 83 A C 2.351 180.159 177.584 0.373 0.000 1.181 83 A CA 1.292 53.502 52.037 0.288 0.000 0.623 83 A CB -0.531 18.650 19.000 0.302 0.000 0.818 83 A HN 0.366 nan 8.150 nan 0.000 0.443 84 M N -0.862 118.907 119.600 0.282 0.000 2.117 84 M HA -0.135 4.344 4.480 -0.001 0.000 0.262 84 M C 2.537 178.934 176.300 0.161 0.000 1.065 84 M CA 1.739 57.187 55.300 0.247 0.000 1.114 84 M CB -0.314 32.381 32.600 0.158 0.000 1.361 84 M HN 0.524 nan 8.290 nan 0.000 0.408 85 S N 0.192 116.020 115.700 0.214 0.000 2.368 85 S HA -0.152 4.317 4.470 -0.001 0.000 0.224 85 S C 1.759 176.549 174.600 0.318 0.000 1.029 85 S CA 1.070 59.455 58.200 0.307 0.000 0.988 85 S CB -0.333 63.136 63.200 0.448 0.000 0.838 85 S HN 0.454 nan 8.310 nan 0.000 0.462 86 F N 2.927 122.896 119.950 0.032 0.000 2.095 86 F HA 0.010 4.536 4.527 -0.002 0.000 0.298 86 F C 2.408 178.100 175.800 -0.180 0.000 1.104 86 F CA 1.938 59.762 58.000 -0.293 0.000 1.232 86 F CB -0.842 37.994 39.000 -0.273 0.000 0.987 86 F HN 0.189 nan 8.300 nan 0.000 0.475 87 R N 0.305 120.707 120.500 -0.163 0.000 2.083 87 R HA -0.224 4.115 4.340 -0.001 0.000 0.237 87 R C 2.603 178.729 176.300 -0.290 0.000 1.137 87 R CA 1.918 57.795 56.100 -0.371 0.000 0.951 87 R CB -0.516 29.478 30.300 -0.509 0.000 0.851 87 R HN 0.293 nan 8.270 nan 0.000 0.434 88 R N -0.017 120.394 120.500 -0.148 0.000 2.083 88 R HA -0.166 4.174 4.340 -0.001 0.000 0.237 88 R C 2.128 178.351 176.300 -0.128 0.000 1.137 88 R CA 1.797 57.830 56.100 -0.111 0.000 0.951 88 R CB -0.400 29.892 30.300 -0.014 0.000 0.851 88 R HN 0.367 nan 8.270 nan 0.000 0.434 89 A N 0.999 123.782 122.820 -0.063 0.000 1.902 89 A HA -0.127 4.193 4.320 -0.001 0.000 0.217 89 A C 2.229 179.739 177.584 -0.124 0.000 1.181 89 A CA 1.318 53.344 52.037 -0.018 0.000 0.623 89 A CB -0.552 18.520 19.000 0.119 0.000 0.818 89 A HN 0.365 nan 8.150 nan 0.000 0.443 90 L N -0.830 120.233 121.223 -0.268 0.000 2.083 90 L HA -0.131 4.208 4.340 -0.001 0.000 0.209 90 L C 2.319 179.062 176.870 -0.212 0.000 1.083 90 L CA 0.864 55.532 54.840 -0.287 0.000 0.752 90 L CB -0.433 41.322 42.059 -0.507 0.000 0.899 90 L HN 0.348 nan 8.230 nan 0.000 0.433 91 L N -1.033 120.044 121.223 -0.242 0.000 2.478 91 L HA -0.055 4.284 4.340 -0.001 0.000 0.223 91 L C 2.682 179.404 176.870 -0.245 0.000 1.140 91 L CA 0.130 54.838 54.840 -0.219 0.000 0.842 91 L CB -0.360 41.566 42.059 -0.221 0.000 0.953 91 L HN 0.189 nan 8.230 nan 0.000 0.452 92 R N -0.256 120.036 120.500 -0.346 0.000 2.096 92 R HA -0.055 4.284 4.340 -0.001 0.000 0.235 92 R C -0.192 175.701 176.300 -0.678 0.000 1.127 92 R CA 1.058 56.787 56.100 -0.618 0.000 0.968 92 R CB -0.146 29.537 30.300 -1.029 0.000 0.861 92 R HN 0.176 nan 8.270 nan 0.000 0.440 93 Y N -0.147 120.081 120.300 -0.121 0.000 2.468 93 Y HA 0.372 4.920 4.550 -0.003 0.000 0.342 93 Y C 0.465 176.325 175.900 -0.067 0.000 1.021 93 Y CA -1.201 56.853 58.100 -0.076 0.000 1.079 93 Y CB 0.862 39.298 38.460 -0.041 0.000 1.226 93 Y HN -0.181 nan 8.280 nan 0.000 0.460 94 R N 2.447 123.017 120.500 0.117 0.000 2.504 94 R HA -0.096 4.243 4.340 -0.001 0.000 0.291 94 R C -0.499 175.830 176.300 0.048 0.000 0.974 94 R CA 0.861 56.991 56.100 0.049 0.000 1.077 94 R CB -0.131 30.192 30.300 0.037 0.000 0.926 94 R HN 0.892 nan 8.270 nan 0.000 0.407 95 D N 2.133 122.542 120.400 0.015 0.000 3.012 95 D HA -0.180 4.459 4.640 -0.001 0.000 0.222 95 D C 0.980 177.294 176.300 0.023 0.000 1.167 95 D CA 1.293 55.299 54.000 0.010 0.000 0.854 95 D CB -1.246 39.559 40.800 0.008 0.000 1.107 95 D HN 0.880 nan 8.370 nan 0.000 0.421 96 G N 0.413 109.234 108.800 0.036 0.000 2.422 96 G HA2 -0.063 3.896 3.960 -0.001 0.000 0.218 96 G HA3 -0.063 3.896 3.960 -0.001 0.000 0.218 96 G C 1.722 176.632 174.900 0.016 0.000 1.146 96 G CA 1.571 46.704 45.100 0.056 0.000 0.769 96 G HN 0.563 nan 8.290 nan 0.000 0.547 97 A N 0.644 123.438 122.820 -0.044 0.000 1.929 97 A HA 0.083 4.402 4.320 -0.001 0.000 0.216 97 A C 2.288 179.887 177.584 0.025 0.000 1.176 97 A CA 1.758 53.757 52.037 -0.064 0.000 0.628 97 A CB -0.287 18.637 19.000 -0.128 0.000 0.816 97 A HN 0.348 nan 8.150 nan 0.000 0.444 98 K N -0.330 120.080 120.400 0.016 0.000 2.057 98 K HA -0.091 4.229 4.320 -0.001 0.000 0.207 98 K C 1.856 178.486 176.600 0.049 0.000 1.049 98 K CA 1.418 57.723 56.287 0.030 0.000 0.931 98 K CB -0.406 32.101 32.500 0.012 0.000 0.714 98 K HN 0.293 nan 8.250 nan 0.000 0.440 99 V N 0.667 120.612 119.914 0.051 0.000 2.392 99 V HA -0.279 3.840 4.120 -0.001 0.000 0.249 99 V C 2.148 178.285 176.094 0.072 0.000 1.059 99 V CA 2.094 64.424 62.300 0.049 0.000 1.051 99 V CB -0.579 31.270 31.823 0.043 0.000 0.658 99 V HN 0.379 nan 8.190 nan 0.000 0.455 100 H N -0.644 118.451 119.070 0.041 0.000 2.428 100 H HA 0.077 4.631 4.556 -0.002 0.000 0.296 100 H C 0.935 176.318 175.328 0.091 0.000 1.062 100 H CA 0.397 56.495 56.048 0.084 0.000 1.350 100 H CB -0.117 29.713 29.762 0.113 0.000 1.403 100 H HN 0.314 nan 8.280 nan 0.000 0.533 101 L N 0.689 122.022 121.223 0.183 0.000 2.601 101 L HA -0.022 4.317 4.340 -0.001 0.000 0.277 101 L C 1.559 178.474 176.870 0.077 0.000 1.219 101 L CA 0.788 55.720 54.840 0.152 0.000 0.915 101 L CB 0.289 42.402 42.059 0.090 0.000 1.160 101 L HN 0.725 nan 8.230 nan 0.000 0.494 102 G N 1.388 110.243 108.800 0.093 0.000 2.179 102 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.260 102 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.260 102 G C 0.383 175.295 174.900 0.021 0.000 0.977 102 G CA 0.308 45.441 45.100 0.055 0.000 0.641 102 G HN 0.753 nan 8.290 nan 0.000 0.533 103 T N -0.983 113.545 114.554 -0.044 0.000 2.813 103 T HA 0.669 5.019 4.350 -0.001 0.000 0.297 103 T C 0.406 175.091 174.700 -0.024 0.000 1.036 103 T CA -0.143 61.904 62.100 -0.088 0.000 1.044 103 T CB 1.783 70.506 68.868 -0.242 0.000 0.993 103 T HN 0.390 nan 8.240 nan 0.000 0.535 104 R N 0.938 121.439 120.500 0.001 0.000 2.854 104 R HA 0.490 4.830 4.340 -0.001 0.000 0.271 104 R C -2.763 173.578 176.300 0.069 0.000 0.996 104 R CA -2.217 53.913 56.100 0.050 0.000 0.961 104 R CB 0.658 30.996 30.300 0.064 0.000 1.182 104 R HN 0.538 nan 8.270 nan 0.000 0.479 105 P HA -0.013 nan 4.420 nan 0.000 0.262 105 P C -0.535 176.877 177.300 0.186 0.000 1.182 105 P CA 0.198 63.396 63.100 0.164 0.000 0.761 105 P CB 0.384 32.212 31.700 0.214 0.000 0.795 106 D N 0.689 121.138 120.400 0.082 0.000 2.329 106 D HA -0.005 4.634 4.640 -0.001 0.000 0.246 106 D C 1.261 177.375 176.300 -0.310 0.000 1.111 106 D CA -0.289 53.685 54.000 -0.044 0.000 0.941 106 D CB 0.752 41.524 40.800 -0.047 0.000 1.169 106 D HN 0.407 nan 8.370 nan 0.000 0.441 107 E N 0.887 120.726 120.200 -0.601 0.000 2.130 107 E HA -0.294 4.055 4.350 -0.001 0.000 0.196 107 E C 1.210 177.428 176.600 -0.636 0.000 0.998 107 E CA 1.313 57.013 56.400 -1.167 0.000 0.806 107 E CB 0.172 29.500 29.700 -0.621 0.000 0.738 107 E HN 0.306 nan 8.360 nan 0.000 0.459 108 K N -0.045 120.180 120.400 -0.292 0.000 2.362 108 K HA -0.086 4.233 4.320 -0.001 0.000 0.200 108 K C 1.693 178.255 176.600 -0.062 0.000 1.046 108 K CA 0.952 57.157 56.287 -0.136 0.000 0.952 108 K CB 0.165 32.620 32.500 -0.074 0.000 0.753 108 K HN 0.211 nan 8.250 nan 0.000 0.466 109 Q N -1.336 118.440 119.800 -0.041 0.000 2.282 109 Q HA 0.073 4.412 4.340 -0.001 0.000 0.206 109 Q C 0.759 176.864 176.000 0.174 0.000 0.878 109 Q CA -0.058 55.789 55.803 0.073 0.000 0.944 109 Q CB 0.339 29.141 28.738 0.106 0.000 1.100 109 Q HN 0.246 nan 8.270 nan 0.000 0.509 110 Y N 1.716 122.028 120.300 0.019 0.000 2.128 110 Y HA -0.240 4.310 4.550 0.000 0.000 0.284 110 Y C 1.807 177.711 175.900 0.007 0.000 1.154 110 Y CA 0.968 59.076 58.100 0.013 0.000 1.149 110 Y CB -0.379 38.086 38.460 0.008 0.000 0.976 110 Y HN 0.158 nan 8.280 nan 0.000 0.505 111 D N -1.058 119.446 120.400 0.173 0.000 2.144 111 D HA -0.121 4.518 4.640 -0.001 0.000 0.199 111 D C 2.163 178.493 176.300 0.051 0.000 0.984 111 D CA 1.740 55.790 54.000 0.084 0.000 0.834 111 D CB -0.446 40.384 40.800 0.050 0.000 0.955 111 D HN 0.264 nan 8.370 nan 0.000 0.465 112 T N 0.595 115.184 114.554 0.058 0.000 2.674 112 T HA -0.121 4.228 4.350 -0.001 0.000 0.265 112 T C 2.246 176.978 174.700 0.054 0.000 1.039 112 T CA 1.907 64.032 62.100 0.041 0.000 1.150 112 T CB -0.354 68.547 68.868 0.056 0.000 0.864 112 T HN 0.157 nan 8.240 nan 0.000 0.427 113 V N 0.731 120.695 119.914 0.083 0.000 2.515 113 V HA -0.050 4.069 4.120 -0.001 0.000 0.250 113 V C 2.320 178.436 176.094 0.037 0.000 1.058 113 V CA 2.014 64.357 62.300 0.072 0.000 1.064 113 V CB -0.843 31.028 31.823 0.081 0.000 0.675 113 V HN 0.309 nan 8.190 nan 0.000 0.461 114 E N 1.452 121.668 120.200 0.028 0.000 2.077 114 E HA -0.165 4.184 4.350 -0.001 0.000 0.193 114 E C 2.144 178.744 176.600 -0.000 0.000 0.989 114 E CA 2.281 58.681 56.400 0.001 0.000 0.800 114 E CB -0.786 28.913 29.700 -0.002 0.000 0.746 114 E HN 0.676 nan 8.360 nan 0.000 0.452 115 T N 0.566 115.116 114.554 -0.006 0.000 2.746 115 T HA -0.179 4.170 4.350 -0.001 0.000 0.267 115 T C 1.735 176.414 174.700 -0.034 0.000 1.039 115 T CA 1.587 63.666 62.100 -0.037 0.000 1.142 115 T CB -0.220 68.598 68.868 -0.083 0.000 0.866 115 T HN 0.302 nan 8.240 nan 0.000 0.444 116 Q N 0.357 120.151 119.800 -0.010 0.000 2.046 116 Q HA 0.028 4.367 4.340 -0.001 0.000 0.200 116 Q C 2.433 178.487 176.000 0.089 0.000 0.975 116 Q CA 1.112 56.949 55.803 0.058 0.000 0.836 116 Q CB -0.388 28.449 28.738 0.165 0.000 0.896 116 Q HN 0.449 nan 8.270 nan 0.000 0.428 117 L N 0.227 121.468 121.223 0.031 0.000 2.017 117 L HA -0.211 4.128 4.340 -0.001 0.000 0.208 117 L C 2.616 179.483 176.870 -0.004 0.000 1.073 117 L CA 1.164 55.996 54.840 -0.014 0.000 0.745 117 L CB -0.334 41.703 42.059 -0.035 0.000 0.894 117 L HN 0.134 nan 8.230 nan 0.000 0.432 118 R N 0.118 120.628 120.500 0.018 0.000 2.081 118 R HA -0.228 4.112 4.340 -0.001 0.000 0.235 118 R C 2.173 178.515 176.300 0.069 0.000 1.131 118 R CA 1.592 57.707 56.100 0.025 0.000 0.960 118 R CB -0.838 29.475 30.300 0.022 0.000 0.856 118 R HN 0.232 nan 8.270 nan 0.000 0.436 119 F N 0.184 120.088 119.950 -0.077 0.000 2.126 119 F HA -0.200 4.326 4.527 -0.000 0.000 0.299 119 F C 1.786 177.575 175.800 -0.018 0.000 1.096 119 F CA 1.637 59.598 58.000 -0.066 0.000 1.255 119 F CB -0.163 38.742 39.000 -0.159 0.000 0.997 119 F HN 0.008 nan 8.300 nan 0.000 0.479 120 M N 0.101 119.664 119.600 -0.061 0.000 2.117 120 M HA -0.148 4.332 4.480 -0.001 0.000 0.262 120 M C 2.403 178.669 176.300 -0.057 0.000 1.065 120 M CA 2.142 57.323 55.300 -0.198 0.000 1.114 120 M CB -2.069 30.313 32.600 -0.363 0.000 1.361 120 M HN 0.357 nan 8.290 nan 0.000 0.408 121 T N -1.515 113.009 114.554 -0.049 0.000 2.821 121 T HA -0.090 4.260 4.350 -0.001 0.000 0.267 121 T C 1.557 176.227 174.700 -0.049 0.000 1.046 121 T CA 1.044 63.124 62.100 -0.032 0.000 1.139 121 T CB -0.323 68.522 68.868 -0.038 0.000 0.871 121 T HN 0.355 nan 8.240 nan 0.000 0.454 122 E N 1.490 121.654 120.200 -0.059 0.000 2.274 122 E HA 0.000 4.349 4.350 -0.001 0.000 0.194 122 E C 1.628 178.174 176.600 -0.090 0.000 0.996 122 E CA 0.451 56.817 56.400 -0.057 0.000 0.840 122 E CB -0.259 29.427 29.700 -0.022 0.000 0.772 122 E HN 0.607 nan 8.360 nan 0.000 0.491 123 N N -0.127 118.488 118.700 -0.142 0.000 2.398 123 N HA -0.008 4.731 4.740 -0.001 0.000 0.188 123 N C 1.007 176.407 175.510 -0.184 0.000 1.122 123 N CA 0.810 53.778 53.050 -0.137 0.000 0.866 123 N CB 1.224 39.599 38.487 -0.185 0.000 0.970 123 N HN 0.292 nan 8.380 nan 0.000 0.462 124 G N 0.452 109.155 108.800 -0.162 0.000 2.184 124 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.206 124 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.206 124 G C -0.044 174.675 174.900 -0.301 0.000 0.995 124 G CA -0.595 44.373 45.100 -0.220 0.000 0.651 124 G HN 0.187 nan 8.290 nan 0.000 0.511 125 F N 2.960 122.743 119.950 -0.277 0.000 2.518 125 F HA 0.457 4.983 4.527 -0.001 0.000 0.359 125 F C 1.670 177.351 175.800 -0.198 0.000 1.118 125 F CA 0.451 58.289 58.000 -0.269 0.000 1.287 125 F CB 0.827 39.615 39.000 -0.353 0.000 1.132 125 F HN 0.287 nan 8.300 nan 0.000 0.587 126 S N 4.198 119.895 115.700 -0.005 0.000 2.576 126 S HA 0.034 4.503 4.470 -0.001 0.000 0.272 126 S C 1.159 175.721 174.600 -0.063 0.000 1.352 126 S CA -0.940 57.232 58.200 -0.045 0.000 1.021 126 S CB 0.756 63.918 63.200 -0.063 0.000 0.887 126 S HN 0.759 nan 8.310 nan 0.000 0.542 127 L N 1.197 122.365 121.223 -0.092 0.000 2.012 127 L HA -0.132 4.207 4.340 -0.001 0.000 0.210 127 L C 2.677 179.424 176.870 -0.205 0.000 1.073 127 L CA 2.234 56.998 54.840 -0.126 0.000 0.748 127 L CB -1.115 40.879 42.059 -0.108 0.000 0.891 127 L HN 1.023 nan 8.230 nan 0.000 0.431 128 R N -0.259 120.093 120.500 -0.246 0.000 2.083 128 R HA -0.204 4.135 4.340 -0.001 0.000 0.237 128 R C 1.883 177.825 176.300 -0.598 0.000 1.137 128 R CA 2.197 58.013 56.100 -0.472 0.000 0.951 128 R CB -0.158 29.903 30.300 -0.397 0.000 0.851 128 R HN 0.410 nan 8.270 nan 0.000 0.434 129 D N -0.788 119.443 120.400 -0.282 0.000 2.144 129 D HA -0.069 4.570 4.640 -0.001 0.000 0.200 129 D C 1.728 177.914 176.300 -0.190 0.000 0.978 129 D CA 1.448 55.379 54.000 -0.115 0.000 0.833 129 D CB -0.533 40.306 40.800 0.064 0.000 0.961 129 D HN 0.507 nan 8.370 nan 0.000 0.470 130 G N 0.978 109.633 108.800 -0.241 0.000 2.418 130 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.217 130 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.217 130 G C 1.605 176.279 174.900 -0.378 0.000 1.158 130 G CA 0.674 45.489 45.100 -0.475 0.000 0.771 130 G HN 0.254 nan 8.290 nan 0.000 0.545 131 L N -0.501 120.556 121.223 -0.277 0.000 2.017 131 L HA -0.007 4.332 4.340 -0.001 0.000 0.208 131 L C 2.572 179.392 176.870 -0.083 0.000 1.073 131 L CA 1.550 56.275 54.840 -0.192 0.000 0.745 131 L CB -0.725 41.208 42.059 -0.210 0.000 0.894 131 L HN 0.249 nan 8.230 nan 0.000 0.432 132 Y N 0.093 120.306 120.300 -0.145 0.000 2.274 132 Y HA -0.076 4.473 4.550 -0.002 0.000 0.290 132 Y C 2.614 178.407 175.900 -0.178 0.000 1.145 132 Y CA 0.571 58.607 58.100 -0.108 0.000 1.203 132 Y CB -1.573 36.862 38.460 -0.043 0.000 0.984 132 Y HN 0.333 nan 8.280 nan 0.000 0.533 133 A N 0.213 122.876 122.820 -0.261 0.000 1.873 133 A HA -0.142 4.177 4.320 -0.001 0.000 0.215 133 A C 2.364 179.715 177.584 -0.389 0.000 1.186 133 A CA 1.611 53.191 52.037 -0.762 0.000 0.616 133 A CB -1.047 16.980 19.000 -1.621 0.000 0.823 133 A HN 0.397 nan 8.150 nan 0.000 0.442 134 I N -0.144 120.246 120.570 -0.300 0.000 2.226 134 I HA -0.235 3.935 4.170 -0.001 0.000 0.245 134 I C 2.676 178.729 176.117 -0.106 0.000 1.100 134 I CA 1.476 62.689 61.300 -0.146 0.000 1.374 134 I CB -0.214 37.714 38.000 -0.119 0.000 1.057 134 I HN 0.236 nan 8.210 nan 0.000 0.413 135 S N 0.659 116.286 115.700 -0.122 0.000 2.368 135 S HA -0.160 4.310 4.470 -0.001 0.000 0.225 135 S C 2.259 176.671 174.600 -0.312 0.000 1.030 135 S CA 1.277 59.318 58.200 -0.265 0.000 0.999 135 S CB -0.370 62.725 63.200 -0.176 0.000 0.844 135 S HN 0.546 nan 8.310 nan 0.000 0.459 136 A N 1.235 124.039 122.820 -0.027 0.000 1.883 136 A HA -0.069 4.250 4.320 -0.001 0.000 0.217 136 A C 2.347 180.074 177.584 0.239 0.000 1.186 136 A CA 1.615 53.745 52.037 0.155 0.000 0.624 136 A CB -0.990 18.195 19.000 0.307 0.000 0.822 136 A HN 0.340 nan 8.150 nan 0.000 0.444 137 V N -0.034 120.029 119.914 0.249 0.000 2.332 137 V HA -0.242 3.877 4.120 -0.001 0.000 0.248 137 V C 2.817 179.087 176.094 0.294 0.000 1.055 137 V CA 2.391 64.872 62.300 0.302 0.000 1.038 137 V CB -0.843 31.125 31.823 0.241 0.000 0.651 137 V HN 0.576 nan 8.190 nan 0.000 0.450 138 S N -1.241 114.532 115.700 0.121 0.000 2.356 138 S HA -0.216 4.253 4.470 -0.001 0.000 0.223 138 S C 1.781 176.577 174.600 0.326 0.000 1.032 138 S CA 1.739 60.027 58.200 0.146 0.000 1.005 138 S CB -0.461 62.706 63.200 -0.055 0.000 0.867 138 S HN 0.750 nan 8.310 nan 0.000 0.449 139 H N -0.613 118.596 119.070 0.232 0.000 2.321 139 H HA -0.075 4.480 4.556 -0.002 0.000 0.300 139 H C 2.065 177.527 175.328 0.224 0.000 1.087 139 H CA 1.435 57.605 56.048 0.204 0.000 1.319 139 H CB -0.216 29.651 29.762 0.175 0.000 1.379 139 H HN 0.389 nan 8.280 nan 0.000 0.501 140 F N 1.856 121.970 119.950 0.274 0.000 2.095 140 F HA -0.238 4.289 4.527 -0.001 0.000 0.298 140 F C 2.227 178.179 175.800 0.254 0.000 1.104 140 F CA 1.750 59.881 58.000 0.219 0.000 1.232 140 F CB -0.676 38.430 39.000 0.177 0.000 0.987 140 F HN -0.061 nan 8.300 nan 0.000 0.475 141 T N 1.686 116.309 114.554 0.116 0.000 2.737 141 T HA -0.153 4.196 4.350 -0.001 0.000 0.265 141 T C 2.179 176.799 174.700 -0.134 0.000 1.038 141 T CA 1.746 63.859 62.100 0.021 0.000 1.144 141 T CB -0.593 68.468 68.868 0.322 0.000 0.866 141 T HN 0.250 nan 8.240 nan 0.000 0.434 142 L N 0.721 121.946 121.223 0.003 0.000 2.012 142 L HA -0.062 4.278 4.340 -0.001 0.000 0.210 142 L C 3.012 179.836 176.870 -0.076 0.000 1.073 142 L CA 1.531 56.338 54.840 -0.054 0.000 0.748 142 L CB -1.001 41.108 42.059 0.084 0.000 0.891 142 L HN 0.368 nan 8.230 nan 0.000 0.431 143 G N -0.730 108.048 108.800 -0.037 0.000 2.421 143 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.216 143 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.216 143 G C 1.757 176.589 174.900 -0.114 0.000 1.171 143 G CA 0.804 45.877 45.100 -0.044 0.000 0.775 143 G HN 0.476 nan 8.290 nan 0.000 0.543 144 A N 0.060 122.740 122.820 -0.233 0.000 1.902 144 A HA 0.066 4.385 4.320 -0.001 0.000 0.217 144 A C 2.616 180.065 177.584 -0.225 0.000 1.181 144 A CA 1.891 53.776 52.037 -0.253 0.000 0.623 144 A CB -0.658 18.102 19.000 -0.399 0.000 0.818 144 A HN 0.262 nan 8.150 nan 0.000 0.443 145 V N -0.090 119.661 119.914 -0.271 0.000 2.307 145 V HA -0.237 3.882 4.120 -0.001 0.000 0.245 145 V C 2.569 178.568 176.094 -0.159 0.000 1.045 145 V CA 1.947 64.094 62.300 -0.255 0.000 1.024 145 V CB -0.713 30.922 31.823 -0.314 0.000 0.651 145 V HN 0.558 nan 8.190 nan 0.000 0.449 146 L N -0.538 120.610 121.223 -0.124 0.000 2.056 146 L HA -0.138 4.201 4.340 -0.001 0.000 0.207 146 L C 2.699 179.540 176.870 -0.048 0.000 1.078 146 L CA 1.455 56.251 54.840 -0.073 0.000 0.749 146 L CB -0.604 41.425 42.059 -0.049 0.000 0.901 146 L HN 0.353 nan 8.230 nan 0.000 0.433 147 E N -0.184 119.987 120.200 -0.049 0.000 2.077 147 E HA -0.310 4.039 4.350 -0.001 0.000 0.193 147 E C 2.067 178.663 176.600 -0.006 0.000 0.989 147 E CA 1.470 57.856 56.400 -0.022 0.000 0.800 147 E CB -0.135 29.547 29.700 -0.030 0.000 0.746 147 E HN 0.543 nan 8.360 nan 0.000 0.452 148 Q N 0.486 120.259 119.800 -0.044 0.000 2.020 148 Q HA -0.206 4.133 4.340 -0.001 0.000 0.202 148 Q C 2.210 178.212 176.000 0.004 0.000 0.982 148 Q CA 1.281 57.068 55.803 -0.027 0.000 0.838 148 Q CB 0.132 28.820 28.738 -0.082 0.000 0.899 148 Q HN 0.190 nan 8.270 nan 0.000 0.423 149 Q N -0.064 119.715 119.800 -0.035 0.000 2.119 149 Q HA -0.140 4.200 4.340 -0.001 0.000 0.201 149 Q C 1.909 177.902 176.000 -0.011 0.000 0.972 149 Q CA 1.025 56.808 55.803 -0.033 0.000 0.847 149 Q CB 0.001 28.705 28.738 -0.057 0.000 0.903 149 Q HN 0.432 nan 8.270 nan 0.000 0.433 150 E N -0.144 120.057 120.200 0.002 0.000 2.152 150 E HA -0.137 4.212 4.350 -0.001 0.000 0.192 150 E C 1.897 178.511 176.600 0.023 0.000 0.983 150 E CA 0.614 57.017 56.400 0.007 0.000 0.818 150 E CB -0.322 29.383 29.700 0.008 0.000 0.758 150 E HN 0.482 nan 8.360 nan 0.000 0.467 151 H N 0.736 119.786 119.070 -0.033 0.000 2.326 151 H HA -0.056 4.499 4.556 -0.001 0.000 0.301 151 H C 1.524 176.836 175.328 -0.027 0.000 1.081 151 H CA 1.941 57.972 56.048 -0.027 0.000 1.334 151 H CB 0.333 30.079 29.762 -0.028 0.000 1.385 151 H HN 0.052 nan 8.280 nan 0.000 0.504 152 T N 1.028 115.565 114.554 -0.028 0.000 2.684 152 T HA -0.149 4.201 4.350 -0.001 0.000 0.267 152 T C 2.209 176.845 174.700 -0.107 0.000 1.036 152 T CA 1.497 63.551 62.100 -0.076 0.000 1.148 152 T CB -0.637 68.224 68.868 -0.012 0.000 0.863 152 T HN 0.514 nan 8.240 nan 0.000 0.436 153 A N 1.187 123.962 122.820 -0.075 0.000 1.972 153 A HA 0.182 4.502 4.320 -0.001 0.000 0.219 153 A C 2.487 180.022 177.584 -0.082 0.000 1.169 153 A CA 1.692 53.691 52.037 -0.064 0.000 0.635 153 A CB -0.803 18.172 19.000 -0.042 0.000 0.810 153 A HN 0.525 nan 8.150 nan 0.000 0.446 154 A N -0.748 122.002 122.820 -0.116 0.000 2.169 154 A HA 0.271 4.590 4.320 -0.001 0.000 0.212 154 A C 1.934 179.431 177.584 -0.145 0.000 1.153 154 A CA 0.589 52.555 52.037 -0.118 0.000 0.756 154 A CB -0.442 18.490 19.000 -0.114 0.000 0.813 154 A HN 0.452 nan 8.150 nan 0.000 0.471 155 L N 0.190 121.299 121.223 -0.189 0.000 2.079 155 L HA -0.216 4.124 4.340 -0.001 0.000 0.210 155 L C 3.043 179.855 176.870 -0.097 0.000 1.081 155 L CA 1.936 56.673 54.840 -0.173 0.000 0.752 155 L CB -0.853 41.108 42.059 -0.164 0.000 0.896 155 L HN 0.656 nan 8.230 nan 0.000 0.433 156 T N -3.964 110.544 114.554 -0.076 0.000 2.746 156 T HA -0.184 4.165 4.350 -0.001 0.000 0.267 156 T C 1.402 176.076 174.700 -0.044 0.000 1.039 156 T CA 1.450 63.519 62.100 -0.051 0.000 1.142 156 T CB -0.284 68.558 68.868 -0.043 0.000 0.866 156 T HN 0.289 nan 8.240 nan 0.000 0.444 157 D N 0.703 121.075 120.400 -0.047 0.000 2.346 157 D HA 0.093 4.732 4.640 -0.001 0.000 0.206 157 D C 1.073 177.353 176.300 -0.034 0.000 1.001 157 D CA 0.205 54.184 54.000 -0.035 0.000 0.871 157 D CB 0.169 40.949 40.800 -0.032 0.000 0.943 157 D HN 0.399 nan 8.370 nan 0.000 0.518 158 R N 1.920 122.393 120.500 -0.045 0.000 2.229 158 R HA 0.288 4.627 4.340 -0.001 0.000 0.328 158 R C -2.449 173.833 176.300 -0.029 0.000 1.009 158 R CA -1.442 54.635 56.100 -0.038 0.000 0.864 158 R CB 0.941 31.210 30.300 -0.052 0.000 1.085 158 R HN -0.233 nan 8.270 nan 0.000 0.453 159 P HA -0.047 nan 4.420 nan 0.000 0.265 159 P C -1.021 176.274 177.300 -0.008 0.000 1.187 159 P CA 0.025 63.118 63.100 -0.012 0.000 0.766 159 P CB 0.629 32.325 31.700 -0.007 0.000 0.820 160 A N 2.938 125.754 122.820 -0.007 0.000 2.526 160 A HA 0.371 4.690 4.320 -0.001 0.000 0.267 160 A C 0.842 178.429 177.584 0.005 0.000 1.095 160 A CA 0.138 52.175 52.037 -0.000 0.000 0.775 160 A CB -0.907 18.092 19.000 -0.001 0.000 1.036 160 A HN 0.660 nan 8.150 nan 0.000 0.510 161 A N 5.299 128.126 122.820 0.012 0.000 2.445 161 A HA 0.533 4.853 4.320 -0.001 0.000 0.242 161 A C -1.525 176.065 177.584 0.010 0.000 1.075 161 A CA -0.949 51.096 52.037 0.013 0.000 0.777 161 A CB -0.351 18.662 19.000 0.022 0.000 1.013 161 A HN 0.772 nan 8.150 nan 0.000 0.493 162 P HA 0.190 nan 4.420 nan 0.000 0.276 162 P C -0.836 176.468 177.300 0.006 0.000 1.235 162 P CA -0.083 63.021 63.100 0.006 0.000 0.772 162 P CB 1.147 32.850 31.700 0.004 0.000 0.871 163 D N 1.492 121.895 120.400 0.005 0.000 2.407 163 D HA -0.099 4.540 4.640 -0.001 0.000 0.208 163 D C 1.134 177.436 176.300 0.003 0.000 1.083 163 D CA 0.194 54.197 54.000 0.004 0.000 0.844 163 D CB -0.192 40.611 40.800 0.004 0.000 0.967 163 D HN 0.393 nan 8.370 nan 0.000 0.506 164 E N 0.953 121.155 120.200 0.002 0.000 2.268 164 E HA -0.154 4.195 4.350 -0.001 0.000 0.195 164 E C 0.395 176.996 176.600 0.001 0.000 0.995 164 E CA 0.749 57.150 56.400 0.002 0.000 0.836 164 E CB -0.426 29.275 29.700 0.001 0.000 0.763 164 E HN 0.215 nan 8.360 nan 0.000 0.491 165 N N 0.602 119.303 118.700 0.002 0.000 2.235 165 N HA 0.211 4.950 4.740 -0.001 0.000 0.231 165 N C -0.144 175.367 175.510 0.002 0.000 1.177 165 N CA -0.131 52.920 53.050 0.002 0.000 0.874 165 N CB 0.884 39.372 38.487 0.002 0.000 1.097 165 N HN 0.129 nan 8.380 nan 0.000 0.518 166 L N 2.881 124.105 121.223 0.002 0.000 2.499 166 L HA 0.151 4.491 4.340 -0.001 0.000 0.273 166 L C -1.577 175.293 176.870 0.000 0.000 1.195 166 L CA -0.959 53.882 54.840 0.001 0.000 0.882 166 L CB 0.157 42.217 42.059 0.001 0.000 1.133 166 L HN -0.075 nan 8.230 nan 0.000 0.483 167 P HA 0.242 nan 4.420 nan 0.000 0.276 167 P C -2.342 174.957 177.300 -0.001 0.000 1.252 167 P CA -1.602 61.498 63.100 -0.000 0.000 0.802 167 P CB 0.289 31.989 31.700 -0.000 0.000 1.035 168 P HA -0.068 nan 4.420 nan 0.000 0.215 168 P C 1.755 179.053 177.300 -0.004 0.000 1.157 168 P CA 1.435 64.534 63.100 -0.002 0.000 0.863 168 P CB -0.083 31.616 31.700 -0.002 0.000 0.787 169 L N -1.593 119.628 121.223 -0.004 0.000 2.056 169 L HA -0.116 4.223 4.340 -0.001 0.000 0.207 169 L C 2.521 179.387 176.870 -0.006 0.000 1.078 169 L CA 0.785 55.622 54.840 -0.005 0.000 0.749 169 L CB -1.032 41.025 42.059 -0.004 0.000 0.901 169 L HN -0.038 nan 8.230 nan 0.000 0.433 170 L N 0.278 121.498 121.223 -0.005 0.000 2.046 170 L HA -0.197 4.143 4.340 -0.001 0.000 0.208 170 L C 2.742 179.608 176.870 -0.007 0.000 1.077 170 L CA 1.652 56.489 54.840 -0.006 0.000 0.747 170 L CB -0.650 41.407 42.059 -0.003 0.000 0.896 170 L HN 0.128 nan 8.230 nan 0.000 0.432 171 R N -0.435 120.062 120.500 -0.005 0.000 2.083 171 R HA -0.245 4.095 4.340 -0.001 0.000 0.237 171 R C 2.344 178.639 176.300 -0.007 0.000 1.137 171 R CA 2.027 58.125 56.100 -0.005 0.000 0.951 171 R CB -0.359 29.939 30.300 -0.003 0.000 0.851 171 R HN 0.622 nan 8.270 nan 0.000 0.434 172 E N -0.352 119.843 120.200 -0.008 0.000 2.077 172 E HA -0.181 4.168 4.350 -0.001 0.000 0.193 172 E C 1.783 178.373 176.600 -0.016 0.000 0.989 172 E CA 1.096 57.489 56.400 -0.011 0.000 0.800 172 E CB -0.100 29.594 29.700 -0.010 0.000 0.746 172 E HN 0.482 nan 8.360 nan 0.000 0.452 173 A N 1.170 123.980 122.820 -0.017 0.000 1.908 173 A HA -0.168 4.151 4.320 -0.001 0.000 0.218 173 A C 2.206 179.773 177.584 -0.028 0.000 1.181 173 A CA 1.242 53.266 52.037 -0.023 0.000 0.627 173 A CB -0.692 18.296 19.000 -0.020 0.000 0.818 173 A HN 0.316 nan 8.150 nan 0.000 0.445 174 L N -0.862 120.347 121.223 -0.023 0.000 2.083 174 L HA -0.218 4.121 4.340 -0.001 0.000 0.209 174 L C 2.889 179.745 176.870 -0.023 0.000 1.083 174 L CA 1.118 55.943 54.840 -0.025 0.000 0.752 174 L CB -0.576 41.475 42.059 -0.013 0.000 0.899 174 L HN 0.384 nan 8.230 nan 0.000 0.433 175 Q N 0.064 119.854 119.800 -0.017 0.000 2.084 175 Q HA -0.159 4.180 4.340 -0.001 0.000 0.202 175 Q C 2.324 178.311 176.000 -0.021 0.000 0.978 175 Q CA 1.604 57.399 55.803 -0.014 0.000 0.844 175 Q CB -0.280 28.452 28.738 -0.011 0.000 0.898 175 Q HN 0.559 nan 8.270 nan 0.000 0.426 176 I N 0.206 120.759 120.570 -0.027 0.000 2.226 176 I HA -0.299 3.870 4.170 -0.001 0.000 0.245 176 I C 2.360 178.452 176.117 -0.043 0.000 1.100 176 I CA 1.162 62.440 61.300 -0.036 0.000 1.374 176 I CB -0.201 37.773 38.000 -0.043 0.000 1.057 176 I HN 0.199 nan 8.210 nan 0.000 0.413 177 M N -0.195 119.375 119.600 -0.049 0.000 2.254 177 M HA -0.170 4.310 4.480 -0.001 0.000 0.265 177 M C 1.343 177.608 176.300 -0.058 0.000 1.066 177 M CA 1.379 56.639 55.300 -0.066 0.000 1.123 177 M CB -0.338 32.207 32.600 -0.091 0.000 1.388 177 M HN 0.127 nan 8.290 nan 0.000 0.425 178 D N -0.116 120.262 120.400 -0.037 0.000 2.348 178 D HA -0.067 4.573 4.640 -0.001 0.000 0.216 178 D C 2.091 178.385 176.300 -0.010 0.000 0.970 178 D CA 1.216 55.208 54.000 -0.014 0.000 0.889 178 D CB -0.180 40.621 40.800 0.002 0.000 0.912 178 D HN 0.370 nan 8.370 nan 0.000 0.524 179 S N 0.140 115.830 115.700 -0.017 0.000 2.428 179 S HA -0.088 4.381 4.470 -0.001 0.000 0.230 179 S C 0.701 175.294 174.600 -0.011 0.000 1.014 179 S CA 0.731 58.923 58.200 -0.013 0.000 0.957 179 S CB 0.081 63.271 63.200 -0.016 0.000 0.784 179 S HN 0.293 nan 8.310 nan 0.000 0.499 180 D N 0.351 120.741 120.400 -0.015 0.000 2.867 180 D HA 0.217 4.856 4.640 -0.001 0.000 0.308 180 D C -0.808 175.483 176.300 -0.014 0.000 1.202 180 D CA -0.205 53.789 54.000 -0.010 0.000 1.035 180 D CB 0.079 40.877 40.800 -0.004 0.000 1.427 180 D HN 0.098 nan 8.370 nan 0.000 0.570 181 D N -1.908 118.484 120.400 -0.014 0.000 2.328 181 D HA 0.279 4.918 4.640 -0.001 0.000 0.221 181 D C 1.466 177.747 176.300 -0.033 0.000 1.072 181 D CA 0.456 54.444 54.000 -0.020 0.000 0.850 181 D CB 0.042 40.826 40.800 -0.027 0.000 0.922 181 D HN 0.867 nan 8.370 nan 0.000 0.516 182 G N 0.534 109.320 108.800 -0.024 0.000 2.201 182 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.212 182 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.212 182 G C 0.845 175.773 174.900 0.047 0.000 0.994 182 G CA 0.216 45.309 45.100 -0.012 0.000 0.644 182 G HN 0.396 nan 8.290 nan 0.000 0.508 183 E N -0.330 119.899 120.200 0.048 0.000 2.077 183 E HA -0.148 4.201 4.350 -0.001 0.000 0.193 183 E C 2.390 179.111 176.600 0.201 0.000 0.989 183 E CA 1.318 57.796 56.400 0.131 0.000 0.800 183 E CB -0.034 29.717 29.700 0.086 0.000 0.746 183 E HN 0.462 nan 8.360 nan 0.000 0.452 184 Q N -0.096 119.770 119.800 0.110 0.000 2.084 184 Q HA -0.115 4.224 4.340 -0.001 0.000 0.202 184 Q C 2.083 178.118 176.000 0.057 0.000 0.978 184 Q CA 1.358 57.218 55.803 0.096 0.000 0.844 184 Q CB -0.485 28.239 28.738 -0.024 0.000 0.898 184 Q HN 0.318 nan 8.270 nan 0.000 0.426 185 A N 0.379 123.208 122.820 0.016 0.000 1.908 185 A HA -0.197 4.122 4.320 -0.001 0.000 0.218 185 A C 1.967 179.703 177.584 0.253 0.000 1.181 185 A CA 1.483 53.551 52.037 0.052 0.000 0.627 185 A CB -0.870 18.162 19.000 0.054 0.000 0.818 185 A HN 0.385 nan 8.150 nan 0.000 0.445 186 F N 0.630 120.672 119.950 0.154 0.000 2.102 186 F HA -0.127 4.400 4.527 -0.001 0.000 0.298 186 F C 1.868 177.871 175.800 0.337 0.000 1.105 186 F CA 1.739 59.886 58.000 0.245 0.000 1.239 186 F CB -0.381 38.651 39.000 0.053 0.000 0.991 186 F HN 0.136 nan 8.300 nan 0.000 0.474 187 L N -0.536 120.735 121.223 0.080 0.000 2.083 187 L HA -0.240 4.099 4.340 -0.001 0.000 0.209 187 L C 2.482 179.324 176.870 -0.046 0.000 1.083 187 L CA 1.390 56.196 54.840 -0.056 0.000 0.752 187 L CB -0.994 41.132 42.059 0.112 0.000 0.899 187 L HN 0.195 nan 8.230 nan 0.000 0.433 188 H N -0.576 118.452 119.070 -0.070 0.000 2.357 188 H HA -0.052 4.503 4.556 -0.002 0.000 0.301 188 H C 2.259 177.492 175.328 -0.158 0.000 1.082 188 H CA 1.203 57.201 56.048 -0.085 0.000 1.342 188 H CB -0.621 29.120 29.762 -0.035 0.000 1.389 188 H HN 0.250 nan 8.280 nan 0.000 0.511 189 G N 0.426 109.209 108.800 -0.029 0.000 2.402 189 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.216 189 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.216 189 G C 1.703 176.191 174.900 -0.687 0.000 1.162 189 G CA 0.738 45.605 45.100 -0.388 0.000 0.777 189 G HN 0.289 nan 8.290 nan 0.000 0.539 190 L N 0.902 121.820 121.223 -0.508 0.000 2.042 190 L HA -0.029 4.310 4.340 -0.001 0.000 0.210 190 L C 2.639 179.322 176.870 -0.310 0.000 1.076 190 L CA 2.534 57.131 54.840 -0.406 0.000 0.749 190 L CB -0.667 41.147 42.059 -0.408 0.000 0.893 190 L HN 0.332 nan 8.230 nan 0.000 0.432 191 E N -0.755 119.285 120.200 -0.267 0.000 2.085 191 E HA -0.182 4.167 4.350 -0.001 0.000 0.194 191 E C 2.146 178.606 176.600 -0.233 0.000 0.994 191 E CA 1.782 58.048 56.400 -0.223 0.000 0.801 191 E CB -0.302 29.265 29.700 -0.223 0.000 0.743 191 E HN 0.535 nan 8.360 nan 0.000 0.453 192 S N 0.112 115.657 115.700 -0.258 0.000 2.356 192 S HA -0.127 4.342 4.470 -0.001 0.000 0.223 192 S C 1.940 176.334 174.600 -0.342 0.000 1.032 192 S CA 1.192 59.242 58.200 -0.251 0.000 1.005 192 S CB -0.384 62.676 63.200 -0.234 0.000 0.867 192 S HN 0.260 nan 8.310 nan 0.000 0.449 193 L N 0.838 121.778 121.223 -0.472 0.000 2.012 193 L HA -0.131 4.208 4.340 -0.001 0.000 0.210 193 L C 2.240 178.513 176.870 -0.996 0.000 1.073 193 L CA 1.346 55.742 54.840 -0.740 0.000 0.748 193 L CB -0.504 41.173 42.059 -0.637 0.000 0.891 193 L HN 0.313 nan 8.230 nan 0.000 0.431 194 I N -1.117 119.166 120.570 -0.478 0.000 2.252 194 I HA -0.240 3.929 4.170 -0.001 0.000 0.245 194 I C 2.686 178.792 176.117 -0.019 0.000 1.102 194 I CA 0.740 61.974 61.300 -0.109 0.000 1.385 194 I CB -0.331 37.667 38.000 -0.003 0.000 1.064 194 I HN 0.217 nan 8.210 nan 0.000 0.414 195 R N 0.933 121.364 120.500 -0.114 0.000 2.091 195 R HA -0.106 4.233 4.340 -0.001 0.000 0.238 195 R C 2.314 178.606 176.300 -0.013 0.000 1.136 195 R CA 1.548 57.618 56.100 -0.050 0.000 0.959 195 R CB -1.362 28.886 30.300 -0.085 0.000 0.856 195 R HN 0.447 nan 8.270 nan 0.000 0.437 196 G N 0.626 109.352 108.800 -0.123 0.000 2.421 196 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.216 196 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.216 196 G C 1.179 176.150 174.900 0.119 0.000 1.171 196 G CA 0.445 45.503 45.100 -0.071 0.000 0.775 196 G HN 0.163 nan 8.290 nan 0.000 0.543 197 F N 1.327 121.405 119.950 0.214 0.000 2.161 197 F HA 0.029 4.555 4.527 -0.002 0.000 0.300 197 F C 2.626 178.624 175.800 0.331 0.000 1.089 197 F CA 0.833 59.014 58.000 0.303 0.000 1.282 197 F CB -0.838 38.405 39.000 0.405 0.000 1.010 197 F HN 0.247 nan 8.300 nan 0.000 0.485 198 E N 0.190 120.751 120.200 0.601 0.000 2.031 198 E HA -0.167 4.182 4.350 -0.001 0.000 0.193 198 E C 2.445 179.176 176.600 0.218 0.000 0.994 198 E CA 1.548 58.231 56.400 0.471 0.000 0.800 198 E CB -0.434 29.456 29.700 0.317 0.000 0.752 198 E HN 0.158 nan 8.360 nan 0.000 0.447 199 V N 1.494 121.501 119.914 0.155 0.000 2.252 199 V HA -0.344 3.776 4.120 -0.001 0.000 0.249 199 V C 2.336 178.472 176.094 0.070 0.000 1.056 199 V CA 2.080 64.431 62.300 0.086 0.000 1.022 199 V CB -0.575 31.285 31.823 0.062 0.000 0.641 199 V HN 0.300 nan 8.190 nan 0.000 0.445 200 Q N -0.956 118.906 119.800 0.103 0.000 2.020 200 Q HA -0.234 4.106 4.340 -0.001 0.000 0.202 200 Q C 2.299 178.286 176.000 -0.021 0.000 0.982 200 Q CA 1.913 57.760 55.803 0.072 0.000 0.838 200 Q CB -0.419 28.410 28.738 0.151 0.000 0.899 200 Q HN 0.517 nan 8.270 nan 0.000 0.423 201 L N 0.632 121.794 121.223 -0.101 0.000 2.012 201 L HA -0.200 4.139 4.340 -0.001 0.000 0.210 201 L C 2.154 178.910 176.870 -0.191 0.000 1.073 201 L CA 2.059 56.690 54.840 -0.347 0.000 0.748 201 L CB -0.923 40.721 42.059 -0.691 0.000 0.891 201 L HN 0.153 nan 8.230 nan 0.000 0.431 202 T N -0.124 114.387 114.554 -0.072 0.000 2.684 202 T HA -0.194 4.155 4.350 -0.001 0.000 0.267 202 T C 1.900 176.576 174.700 -0.040 0.000 1.036 202 T CA 1.530 63.609 62.100 -0.035 0.000 1.148 202 T CB -0.569 68.307 68.868 0.013 0.000 0.863 202 T HN 0.568 nan 8.240 nan 0.000 0.436 203 A N 1.174 123.977 122.820 -0.028 0.000 1.883 203 A HA -0.043 4.276 4.320 -0.001 0.000 0.217 203 A C 2.329 179.890 177.584 -0.038 0.000 1.186 203 A CA 1.391 53.414 52.037 -0.023 0.000 0.624 203 A CB -0.928 18.067 19.000 -0.008 0.000 0.822 203 A HN 0.483 nan 8.150 nan 0.000 0.444 204 L N -0.577 120.610 121.223 -0.060 0.000 2.046 204 L HA -0.080 4.259 4.340 -0.001 0.000 0.208 204 L C 1.242 178.066 176.870 -0.076 0.000 1.077 204 L CA 0.362 55.160 54.840 -0.069 0.000 0.747 204 L CB -0.648 41.354 42.059 -0.095 0.000 0.896 204 L HN 0.323 nan 8.230 nan 0.000 0.432 205 L N 0.000 121.165 121.223 -0.097 0.000 2.949 205 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 205 L CA 0.000 54.789 54.840 -0.085 0.000 0.813 205 L CB 0.000 41.997 42.059 -0.103 0.000 0.961 205 L HN 0.000 nan 8.230 nan 0.000 0.502