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 2cnl_1_A DATA FIRST_RESID 29 DATA SEQUENCE SGISLDNSYK MDYPEMGLCI IINNKNFHKS TGMTSRSGTD VDAANLRETF DATA SEQUENCE RNLKYEVRNK NDLTREEIVE LMRDVSKEDH SKRSSFVCVL LSHGEEGIIF DATA SEQUENCE GTNGPVDLKK ITNFFRGDRC RSLTGKPKLF IIQACRGTEL DCGIETD 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 29 S HA 0.000 nan 4.470 nan 0.000 0.327 29 S C 0.000 174.598 174.600 -0.003 0.000 1.055 29 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 29 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 30 G N -0.196 108.602 108.800 -0.004 0.000 2.570 30 G HA2 0.552 4.513 3.960 0.000 0.000 0.276 30 G HA3 0.552 4.513 3.960 0.000 0.000 0.276 30 G C -0.012 174.886 174.900 -0.004 0.000 1.346 30 G CA -1.118 43.980 45.100 -0.003 0.000 1.034 30 G HN 0.832 nan 8.290 nan 0.000 0.512 31 I N 0.268 120.836 120.570 -0.003 0.000 2.752 31 I HA 0.071 4.241 4.170 0.000 0.000 0.289 31 I C 0.755 176.869 176.117 -0.004 0.000 1.197 31 I CA 0.605 61.903 61.300 -0.004 0.000 1.432 31 I CB 0.931 38.929 38.000 -0.003 0.000 1.359 31 I HN 0.241 nan 8.210 nan 0.000 0.571 32 S N 6.147 121.844 115.700 -0.005 0.000 2.478 32 S HA 0.534 5.004 4.470 0.000 0.000 0.312 32 S C 0.600 175.196 174.600 -0.007 0.000 1.094 32 S CA -0.786 57.411 58.200 -0.006 0.000 1.081 32 S CB 1.034 64.231 63.200 -0.005 0.000 1.007 32 S HN 0.570 nan 8.310 nan 0.000 0.475 33 L N 2.793 124.011 121.223 -0.009 0.000 2.286 33 L HA 0.361 4.701 4.340 0.000 0.000 0.203 33 L C 0.505 177.364 176.870 -0.017 0.000 1.068 33 L CA 0.209 55.042 54.840 -0.012 0.000 0.811 33 L CB -0.392 41.660 42.059 -0.012 0.000 0.989 33 L HN 0.753 nan 8.230 nan 0.000 0.467 34 D N 0.353 120.743 120.400 -0.018 0.000 2.739 34 D HA -0.169 4.471 4.640 0.000 0.000 0.240 34 D C 0.524 176.794 176.300 -0.051 0.000 1.114 34 D CA 0.271 54.256 54.000 -0.026 0.000 0.695 34 D CB -0.727 40.061 40.800 -0.020 0.000 1.078 34 D HN 0.208 nan 8.370 nan 0.000 0.434 35 N N -0.692 117.978 118.700 -0.049 0.000 2.299 35 N HA 0.063 4.804 4.740 0.000 0.000 0.187 35 N C -0.007 175.443 175.510 -0.099 0.000 1.099 35 N CA 0.707 53.716 53.050 -0.069 0.000 0.867 35 N CB 0.589 39.051 38.487 -0.041 0.000 0.974 35 N HN 0.456 nan 8.380 nan 0.000 0.477 36 S N -0.588 115.065 115.700 -0.079 0.000 2.548 36 S HA 0.455 4.925 4.470 0.000 0.000 0.286 36 S C -0.674 173.909 174.600 -0.029 0.000 1.098 36 S CA -0.803 57.360 58.200 -0.062 0.000 0.930 36 S CB 1.247 64.457 63.200 0.016 0.000 1.070 36 S HN -0.015 nan 8.310 nan 0.000 0.480 37 Y N 1.915 122.251 120.300 0.059 0.000 2.702 37 Y HA 0.161 4.711 4.550 0.000 0.000 0.336 37 Y C 1.210 177.165 175.900 0.091 0.000 1.235 37 Y CA 0.287 58.436 58.100 0.081 0.000 1.492 37 Y CB 0.568 39.082 38.460 0.091 0.000 1.308 37 Y HN 0.714 nan 8.280 nan 0.000 0.589 38 K N 3.985 124.567 120.400 0.302 0.000 2.363 38 K HA 0.073 4.393 4.320 0.000 0.000 0.289 38 K C -0.170 176.593 176.600 0.271 0.000 1.063 38 K CA -0.081 56.329 56.287 0.204 0.000 0.967 38 K CB 0.111 32.701 32.500 0.150 0.000 0.987 38 K HN 0.667 nan 8.250 nan 0.000 0.473 39 M N 3.735 123.444 119.600 0.181 0.000 2.576 39 M HA 0.030 4.510 4.480 0.000 0.000 0.322 39 M C -0.238 176.134 176.300 0.119 0.000 1.184 39 M CA 0.047 55.452 55.300 0.174 0.000 0.967 39 M CB 0.256 32.933 32.600 0.128 0.000 1.372 39 M HN 0.559 nan 8.290 nan 0.000 0.509 40 D N -0.915 119.527 120.400 0.069 0.000 2.525 40 D HA 0.050 4.690 4.640 0.000 0.000 0.229 40 D C 0.004 176.295 176.300 -0.015 0.000 1.202 40 D CA -0.315 53.690 54.000 0.007 0.000 0.828 40 D CB -0.441 40.337 40.800 -0.036 0.000 1.008 40 D HN 0.085 nan 8.370 nan 0.000 0.493 41 Y N 0.844 121.145 120.300 0.003 0.000 2.335 41 Y HA 0.179 4.729 4.550 -0.000 0.000 0.348 41 Y C -0.776 175.118 175.900 -0.011 0.000 1.280 41 Y CA -1.522 56.580 58.100 0.004 0.000 1.504 41 Y CB -0.030 38.437 38.460 0.011 0.000 1.366 41 Y HN -0.141 nan 8.280 nan 0.000 0.621 42 P HA -0.155 nan 4.420 nan 0.000 0.216 42 P C -0.800 176.531 177.300 0.051 0.000 1.150 42 P CA 1.706 64.855 63.100 0.080 0.000 0.843 42 P CB 0.276 32.022 31.700 0.075 0.000 0.787 43 E N -2.151 118.085 120.200 0.059 0.000 2.256 43 E HA 0.260 4.610 4.350 0.000 0.000 0.267 43 E C 0.690 177.259 176.600 -0.052 0.000 0.892 43 E CA -0.736 55.659 56.400 -0.007 0.000 0.775 43 E CB 1.210 30.906 29.700 -0.007 0.000 1.207 43 E HN -0.173 nan 8.360 nan 0.000 0.420 44 M N 0.847 120.335 119.600 -0.186 0.000 2.254 44 M HA 0.095 4.575 4.480 0.000 0.000 0.265 44 M C 0.871 176.961 176.300 -0.351 0.000 1.066 44 M CA 1.274 56.343 55.300 -0.384 0.000 1.123 44 M CB -0.783 31.317 32.600 -0.832 0.000 1.388 44 M HN 0.838 nan 8.290 nan 0.000 0.425 45 G N -0.187 108.489 108.800 -0.206 0.000 2.343 45 G HA2 0.028 3.989 3.960 0.000 0.000 0.465 45 G HA3 0.028 3.989 3.960 0.000 0.000 0.465 45 G C -1.200 173.817 174.900 0.195 0.000 1.282 45 G CA -1.041 44.090 45.100 0.053 0.000 0.996 45 G HN 0.221 nan 8.290 nan 0.000 0.521 46 L N -0.777 120.612 121.223 0.277 0.000 2.399 46 L HA 0.633 4.973 4.340 0.000 0.000 0.266 46 L C 0.511 177.365 176.870 -0.025 0.000 1.114 46 L CA -0.718 54.240 54.840 0.197 0.000 0.804 46 L CB 1.668 43.906 42.059 0.299 0.000 1.146 46 L HN 0.758 nan 8.230 nan 0.000 0.451 47 C N 4.640 123.856 119.300 -0.141 0.000 2.534 47 C HA 0.508 4.968 4.460 0.000 0.000 0.309 47 C C -0.063 174.715 174.990 -0.353 0.000 1.072 47 C CA -0.581 58.146 59.018 -0.484 0.000 1.441 47 C CB -0.927 26.468 27.740 -0.574 0.000 1.906 47 C HN 0.648 nan 8.230 nan 0.000 0.429 48 I N 6.903 127.236 120.570 -0.396 0.000 2.325 48 I HA 0.378 4.548 4.170 0.000 0.000 0.291 48 I C -0.064 175.917 176.117 -0.227 0.000 1.019 48 I CA 0.004 61.184 61.300 -0.199 0.000 1.302 48 I CB 0.780 38.745 38.000 -0.057 0.000 1.401 48 I HN 0.424 nan 8.210 nan 0.000 0.485 49 I N 7.813 128.295 120.570 -0.147 0.000 2.355 49 I HA 0.378 4.548 4.170 0.000 0.000 0.288 49 I C 0.007 176.088 176.117 -0.060 0.000 0.999 49 I CA -0.358 60.868 61.300 -0.124 0.000 1.163 49 I CB 1.497 39.434 38.000 -0.106 0.000 1.316 49 I HN 0.447 nan 8.210 nan 0.000 0.454 50 I N 5.933 126.479 120.570 -0.040 0.000 2.306 50 I HA 0.189 4.359 4.170 0.000 0.000 0.288 50 I C 0.090 176.201 176.117 -0.011 0.000 1.036 50 I CA -0.359 60.934 61.300 -0.010 0.000 1.221 50 I CB 0.914 38.926 38.000 0.021 0.000 1.385 50 I HN 0.474 nan 8.210 nan 0.000 0.472 51 N N 5.881 124.569 118.700 -0.021 0.000 2.609 51 N HA 0.226 4.966 4.740 0.000 0.000 0.234 51 N C -0.972 174.510 175.510 -0.047 0.000 1.001 51 N CA -0.420 52.617 53.050 -0.022 0.000 0.926 51 N CB 0.470 38.944 38.487 -0.022 0.000 1.130 51 N HN 0.335 nan 8.380 nan 0.000 0.510 52 N N 2.520 121.193 118.700 -0.046 0.000 2.485 52 N HA 0.148 4.888 4.740 0.000 0.000 0.243 52 N C 0.484 175.915 175.510 -0.131 0.000 0.987 52 N CA -0.167 52.778 53.050 -0.175 0.000 0.940 52 N CB 1.649 40.018 38.487 -0.196 0.000 1.122 52 N HN 0.599 nan 8.380 nan 0.000 0.509 53 K N 1.661 121.967 120.400 -0.157 0.000 2.240 53 K HA 0.215 4.535 4.320 0.000 0.000 0.202 53 K C -0.341 176.284 176.600 0.042 0.000 1.053 53 K CA 0.386 56.672 56.287 -0.001 0.000 0.973 53 K CB 0.419 32.918 32.500 -0.001 0.000 0.924 53 K HN 0.340 nan 8.250 nan 0.000 0.477 54 N N 0.768 119.386 118.700 -0.137 0.000 2.408 54 N HA 0.220 4.960 4.740 0.000 0.000 0.280 54 N C -1.308 174.071 175.510 -0.220 0.000 1.002 54 N CA -0.208 52.829 53.050 -0.021 0.000 0.907 54 N CB 1.199 39.689 38.487 0.005 0.000 1.161 54 N HN -0.062 nan 8.380 nan 0.000 0.488 55 F N 0.109 120.127 119.950 0.114 0.000 2.492 55 F HA 0.312 4.839 4.527 0.001 0.000 0.327 55 F C 1.242 177.157 175.800 0.191 0.000 1.079 55 F CA -0.760 57.316 58.000 0.128 0.000 0.967 55 F CB 0.817 39.872 39.000 0.091 0.000 1.169 55 F HN 0.266 nan 8.300 nan 0.000 0.472 56 H N 1.916 121.089 119.070 0.172 0.000 3.001 56 H HA -0.032 4.524 4.556 0.000 0.000 0.334 56 H C 1.235 176.621 175.328 0.097 0.000 1.034 56 H CA 0.043 56.153 56.048 0.103 0.000 1.420 56 H CB 1.095 30.907 29.762 0.083 0.000 1.405 56 H HN 0.669 nan 8.280 nan 0.000 0.593 57 K N 2.175 122.672 120.400 0.161 0.000 2.113 57 K HA -0.215 4.105 4.320 0.000 0.000 0.208 57 K C 2.047 178.695 176.600 0.080 0.000 1.047 57 K CA 1.759 58.102 56.287 0.093 0.000 0.928 57 K CB -0.037 32.492 32.500 0.047 0.000 0.716 57 K HN 0.668 nan 8.250 nan 0.000 0.446 58 S N -0.174 115.586 115.700 0.101 0.000 2.440 58 S HA -0.158 4.312 4.470 0.000 0.000 0.238 58 S C 1.942 176.580 174.600 0.063 0.000 1.010 58 S CA 1.674 59.921 58.200 0.079 0.000 0.972 58 S CB -0.861 62.398 63.200 0.098 0.000 0.774 58 S HN 0.581 nan 8.310 nan 0.000 0.501 59 T N -2.420 112.181 114.554 0.078 0.000 3.043 59 T HA 0.387 4.737 4.350 0.000 0.000 0.263 59 T C 1.752 176.414 174.700 -0.064 0.000 1.094 59 T CA 0.845 62.955 62.100 0.015 0.000 1.127 59 T CB -0.765 68.122 68.868 0.031 0.000 0.905 59 T HN 1.233 nan 8.240 nan 0.000 0.490 60 G N 1.513 110.289 108.800 -0.039 0.000 2.155 60 G HA2 -0.253 3.707 3.960 0.000 0.000 0.257 60 G HA3 -0.253 3.707 3.960 0.000 0.000 0.257 60 G C 0.014 174.813 174.900 -0.169 0.000 0.983 60 G CA 0.399 45.450 45.100 -0.082 0.000 0.676 60 G HN 0.597 nan 8.290 nan 0.000 0.528 61 M N 1.815 121.288 119.600 -0.211 0.000 2.216 61 M HA 0.383 4.863 4.480 0.000 0.000 0.356 61 M C 1.245 177.422 176.300 -0.205 0.000 1.205 61 M CA 0.051 55.090 55.300 -0.436 0.000 1.122 61 M CB 1.090 33.230 32.600 -0.767 0.000 1.571 61 M HN 0.380 nan 8.290 nan 0.000 0.464 62 T N -0.089 114.345 114.554 -0.200 0.000 2.868 62 T HA 0.330 4.680 4.350 0.000 0.000 0.292 62 T C 0.409 175.243 174.700 0.223 0.000 1.028 62 T CA -1.073 61.046 62.100 0.031 0.000 1.059 62 T CB 0.742 69.622 68.868 0.019 0.000 0.991 62 T HN 0.722 nan 8.240 nan 0.000 0.531 63 S N 1.350 117.175 115.700 0.208 0.000 2.576 63 S HA 0.280 4.750 4.470 0.000 0.000 0.276 63 S C 0.075 174.779 174.600 0.175 0.000 1.339 63 S CA -0.995 57.356 58.200 0.252 0.000 1.039 63 S CB 0.198 63.492 63.200 0.158 0.000 0.902 63 S HN 0.742 nan 8.310 nan 0.000 0.516 64 R N 2.057 122.655 120.500 0.163 0.000 3.436 64 R HA 0.212 4.552 4.340 0.000 0.000 0.247 64 R C 0.097 176.422 176.300 0.043 0.000 1.434 64 R CA -0.174 55.955 56.100 0.049 0.000 1.543 64 R CB 0.170 30.463 30.300 -0.011 0.000 1.289 64 R HN 0.854 nan 8.270 nan 0.000 0.664 65 S N -0.146 115.580 115.700 0.043 0.000 2.546 65 S HA 0.207 4.677 4.470 0.000 0.000 0.290 65 S C 1.360 175.972 174.600 0.020 0.000 1.290 65 S CA 0.341 58.560 58.200 0.031 0.000 1.069 65 S CB 1.165 64.382 63.200 0.029 0.000 0.846 65 S HN 0.810 nan 8.310 nan 0.000 0.495 66 G N 1.757 110.567 108.800 0.017 0.000 2.213 66 G HA2 -0.318 3.642 3.960 0.000 0.000 0.236 66 G HA3 -0.318 3.642 3.960 0.000 0.000 0.236 66 G C 0.880 175.785 174.900 0.009 0.000 0.991 66 G CA 0.572 45.678 45.100 0.011 0.000 0.629 66 G HN 1.062 nan 8.290 nan 0.000 0.517 67 T N 0.260 114.820 114.554 0.011 0.000 2.915 67 T HA -0.010 4.340 4.350 0.000 0.000 0.269 67 T C 1.962 176.666 174.700 0.006 0.000 1.071 67 T CA 2.129 64.234 62.100 0.008 0.000 1.132 67 T CB -0.329 68.546 68.868 0.011 0.000 0.878 67 T HN 0.339 nan 8.240 nan 0.000 0.479 68 D N 0.589 120.993 120.400 0.007 0.000 2.178 68 D HA -0.045 4.595 4.640 0.000 0.000 0.201 68 D C 2.186 178.489 176.300 0.005 0.000 0.980 68 D CA 0.706 54.709 54.000 0.004 0.000 0.842 68 D CB -0.384 40.419 40.800 0.005 0.000 0.948 68 D HN 0.318 nan 8.370 nan 0.000 0.472 69 V N 1.336 121.254 119.914 0.007 0.000 2.343 69 V HA -0.217 3.903 4.120 0.000 0.000 0.247 69 V C 1.885 177.984 176.094 0.008 0.000 1.051 69 V CA 1.665 63.969 62.300 0.007 0.000 1.036 69 V CB -0.378 31.449 31.823 0.006 0.000 0.654 69 V HN 0.050 nan 8.190 nan 0.000 0.451 70 D N 0.443 120.848 120.400 0.008 0.000 2.097 70 D HA -0.108 4.532 4.640 0.000 0.000 0.195 70 D C 2.254 178.561 176.300 0.012 0.000 0.989 70 D CA 1.690 55.696 54.000 0.010 0.000 0.827 70 D CB -0.416 40.389 40.800 0.008 0.000 0.966 70 D HN 0.409 nan 8.370 nan 0.000 0.456 71 A N 0.871 123.694 122.820 0.006 0.000 1.908 71 A HA -0.083 4.238 4.320 0.000 0.000 0.218 71 A C 2.284 179.875 177.584 0.011 0.000 1.181 71 A CA 2.394 54.433 52.037 0.003 0.000 0.627 71 A CB -0.763 18.235 19.000 -0.004 0.000 0.818 71 A HN 0.244 nan 8.150 nan 0.000 0.445 72 A N -0.082 122.745 122.820 0.011 0.000 1.898 72 A HA -0.179 4.141 4.320 0.000 0.000 0.216 72 A C 2.036 179.632 177.584 0.021 0.000 1.181 72 A CA 1.893 53.938 52.037 0.014 0.000 0.620 72 A CB -0.628 18.378 19.000 0.010 0.000 0.819 72 A HN 0.543 nan 8.150 nan 0.000 0.442 73 N N 0.280 118.991 118.700 0.019 0.000 2.120 73 N HA -0.088 4.652 4.740 0.000 0.000 0.188 73 N C 1.598 177.131 175.510 0.038 0.000 1.024 73 N CA 1.519 54.580 53.050 0.018 0.000 0.852 73 N CB -0.440 38.054 38.487 0.011 0.000 1.003 73 N HN 0.486 nan 8.380 nan 0.000 0.424 74 L N 0.316 121.578 121.223 0.064 0.000 2.046 74 L HA -0.088 4.252 4.340 0.000 0.000 0.208 74 L C 2.673 179.654 176.870 0.184 0.000 1.077 74 L CA 1.054 55.984 54.840 0.151 0.000 0.747 74 L CB -0.385 41.739 42.059 0.109 0.000 0.896 74 L HN 0.186 nan 8.230 nan 0.000 0.432 75 R N 0.284 120.839 120.500 0.092 0.000 2.083 75 R HA -0.255 4.085 4.340 0.000 0.000 0.237 75 R C 2.264 178.617 176.300 0.089 0.000 1.137 75 R CA 1.972 58.121 56.100 0.081 0.000 0.951 75 R CB -0.094 30.230 30.300 0.039 0.000 0.851 75 R HN 0.222 nan 8.270 nan 0.000 0.434 76 E N -0.378 119.856 120.200 0.055 0.000 2.072 76 E HA -0.112 4.238 4.350 0.000 0.000 0.191 76 E C 1.676 178.286 176.600 0.016 0.000 0.985 76 E CA 2.207 58.627 56.400 0.033 0.000 0.801 76 E CB -0.275 29.433 29.700 0.013 0.000 0.750 76 E HN 0.312 nan 8.360 nan 0.000 0.452 77 T N -0.134 114.414 114.554 -0.009 0.000 2.708 77 T HA -0.124 4.227 4.350 0.000 0.000 0.266 77 T C 1.409 175.991 174.700 -0.198 0.000 1.037 77 T CA 1.541 63.564 62.100 -0.128 0.000 1.146 77 T CB -0.474 68.269 68.868 -0.209 0.000 0.865 77 T HN 0.153 nan 8.240 nan 0.000 0.435 78 F N 0.995 120.928 119.950 -0.028 0.000 2.456 78 F HA 0.182 4.709 4.527 -0.000 0.000 0.298 78 F C 2.471 178.327 175.800 0.094 0.000 1.104 78 F CA 0.318 58.315 58.000 -0.004 0.000 1.435 78 F CB -0.236 38.683 39.000 -0.135 0.000 1.078 78 F HN -0.026 nan 8.300 nan 0.000 0.546 79 R N 0.639 121.250 120.500 0.184 0.000 2.081 79 R HA -0.153 4.187 4.340 0.000 0.000 0.235 79 R C 1.798 178.153 176.300 0.091 0.000 1.131 79 R CA 1.677 57.855 56.100 0.130 0.000 0.960 79 R CB -0.281 30.066 30.300 0.078 0.000 0.856 79 R HN 0.159 nan 8.270 nan 0.000 0.436 80 N N 0.658 119.386 118.700 0.048 0.000 2.453 80 N HA -0.097 4.643 4.740 0.000 0.000 0.183 80 N C 1.312 176.839 175.510 0.027 0.000 1.041 80 N CA 0.803 53.865 53.050 0.019 0.000 0.900 80 N CB 0.083 38.561 38.487 -0.015 0.000 0.961 80 N HN 0.332 nan 8.380 nan 0.000 0.443 81 L N 0.623 121.888 121.223 0.070 0.000 2.592 81 L HA 0.126 4.466 4.340 0.000 0.000 0.227 81 L C 0.096 177.037 176.870 0.118 0.000 1.127 81 L CA 0.050 54.960 54.840 0.116 0.000 0.884 81 L CB 0.056 42.230 42.059 0.191 0.000 1.065 81 L HN -0.070 nan 8.230 nan 0.000 0.457 82 K N -1.822 118.635 120.400 0.095 0.000 3.291 82 K HA -0.200 4.120 4.320 0.000 0.000 0.290 82 K C -0.729 175.847 176.600 -0.040 0.000 1.235 82 K CA 0.768 57.063 56.287 0.014 0.000 0.848 82 K CB -2.635 29.837 32.500 -0.047 0.000 1.295 82 K HN 0.207 nan 8.250 nan 0.000 0.497 83 Y N 1.199 121.547 120.300 0.079 0.000 2.307 83 Y HA 0.225 4.775 4.550 -0.000 0.000 0.324 83 Y C 1.275 177.199 175.900 0.040 0.000 1.238 83 Y CA -0.462 57.679 58.100 0.068 0.000 1.280 83 Y CB 0.833 39.356 38.460 0.106 0.000 1.248 83 Y HN 0.054 nan 8.280 nan 0.000 0.508 84 E N 2.326 122.625 120.200 0.164 0.000 1.941 84 E HA 0.289 4.639 4.350 0.000 0.000 0.275 84 E C -1.418 175.237 176.600 0.091 0.000 1.113 84 E CA -0.324 56.134 56.400 0.097 0.000 0.878 84 E CB 0.269 30.010 29.700 0.067 0.000 1.070 84 E HN 0.393 nan 8.360 nan 0.000 0.399 85 V N 5.682 125.641 119.914 0.075 0.000 2.530 85 V HA 0.293 4.413 4.120 0.000 0.000 0.282 85 V C 0.325 176.424 176.094 0.007 0.000 1.048 85 V CA -0.165 62.148 62.300 0.023 0.000 0.997 85 V CB 1.029 32.874 31.823 0.037 0.000 0.987 85 V HN 0.624 nan 8.190 nan 0.000 0.477 86 R N 3.556 124.046 120.500 -0.018 0.000 2.476 86 R HA 0.436 4.776 4.340 0.000 0.000 0.305 86 R C -0.816 175.469 176.300 -0.024 0.000 0.965 86 R CA -0.659 55.437 56.100 -0.007 0.000 0.867 86 R CB 1.816 32.123 30.300 0.011 0.000 1.176 86 R HN 0.762 nan 8.270 nan 0.000 0.447 87 N N 1.384 120.074 118.700 -0.015 0.000 2.417 87 N HA 0.300 5.040 4.740 0.000 0.000 0.300 87 N C -1.232 174.270 175.510 -0.012 0.000 1.102 87 N CA -0.515 52.523 53.050 -0.020 0.000 0.886 87 N CB 1.015 39.492 38.487 -0.016 0.000 1.203 87 N HN 0.181 nan 8.380 nan 0.000 0.496 88 K N 2.009 122.400 120.400 -0.015 0.000 2.482 88 K HA 0.424 4.744 4.320 0.000 0.000 0.251 88 K C -1.372 175.216 176.600 -0.020 0.000 0.936 88 K CA -0.746 55.535 56.287 -0.011 0.000 0.791 88 K CB 1.499 33.998 32.500 -0.002 0.000 1.213 88 K HN 0.643 nan 8.250 nan 0.000 0.428 89 N N 1.751 120.436 118.700 -0.024 0.000 2.361 89 N HA 0.198 4.938 4.740 0.000 0.000 0.302 89 N C -1.100 174.377 175.510 -0.055 0.000 1.074 89 N CA -0.400 52.627 53.050 -0.038 0.000 0.850 89 N CB 1.165 39.633 38.487 -0.032 0.000 1.228 89 N HN 0.454 nan 8.380 nan 0.000 0.491 90 D N 0.886 121.226 120.400 -0.099 0.000 2.890 90 D HA -0.179 4.461 4.640 0.000 0.000 0.226 90 D C -0.448 175.792 176.300 -0.100 0.000 1.207 90 D CA 0.856 54.765 54.000 -0.151 0.000 0.764 90 D CB -0.827 39.901 40.800 -0.120 0.000 0.948 90 D HN 0.387 nan 8.370 nan 0.000 0.404 91 L N 0.522 121.692 121.223 -0.088 0.000 2.307 91 L HA 0.345 4.685 4.340 0.000 0.000 0.282 91 L C 1.648 178.486 176.870 -0.054 0.000 1.051 91 L CA -0.740 54.074 54.840 -0.043 0.000 0.804 91 L CB 1.350 43.402 42.059 -0.012 0.000 1.197 91 L HN 0.150 nan 8.230 nan 0.000 0.431 92 T N -1.202 113.330 114.554 -0.037 0.000 2.766 92 T HA 0.138 4.488 4.350 0.000 0.000 0.295 92 T C 1.296 175.995 174.700 -0.002 0.000 1.024 92 T CA -0.578 61.490 62.100 -0.053 0.000 1.018 92 T CB 0.739 69.591 68.868 -0.027 0.000 1.002 92 T HN 0.771 nan 8.240 nan 0.000 0.532 93 R N 0.677 121.184 120.500 0.013 0.000 2.105 93 R HA -0.143 4.197 4.340 0.000 0.000 0.239 93 R C 1.665 177.990 176.300 0.040 0.000 1.135 93 R CA 1.655 57.777 56.100 0.038 0.000 0.967 93 R CB -0.640 29.685 30.300 0.040 0.000 0.861 93 R HN 0.665 nan 8.270 nan 0.000 0.442 94 E N 1.348 121.568 120.200 0.033 0.000 2.072 94 E HA -0.135 4.215 4.350 0.000 0.000 0.191 94 E C 1.887 178.507 176.600 0.033 0.000 0.985 94 E CA 1.658 58.080 56.400 0.037 0.000 0.801 94 E CB -0.062 29.657 29.700 0.033 0.000 0.750 94 E HN 0.542 nan 8.360 nan 0.000 0.452 95 E N 0.134 120.350 120.200 0.026 0.000 2.150 95 E HA -0.128 4.222 4.350 0.000 0.000 0.193 95 E C 2.049 178.667 176.600 0.029 0.000 0.985 95 E CA 0.661 57.073 56.400 0.021 0.000 0.814 95 E CB -0.100 29.609 29.700 0.015 0.000 0.752 95 E HN 0.283 nan 8.360 nan 0.000 0.466 96 I N 0.564 121.161 120.570 0.044 0.000 2.202 96 I HA -0.249 3.921 4.170 0.000 0.000 0.242 96 I C 2.321 178.493 176.117 0.092 0.000 1.091 96 I CA 0.828 62.170 61.300 0.070 0.000 1.368 96 I CB -0.178 37.870 38.000 0.080 0.000 1.058 96 I HN -0.006 nan 8.210 nan 0.000 0.410 97 V N 0.672 120.646 119.914 0.100 0.000 2.343 97 V HA -0.296 3.824 4.120 0.000 0.000 0.247 97 V C 2.477 178.571 176.094 0.001 0.000 1.051 97 V CA 2.063 64.451 62.300 0.147 0.000 1.036 97 V CB -0.663 31.263 31.823 0.171 0.000 0.654 97 V HN 0.489 nan 8.190 nan 0.000 0.451 98 E N -0.093 120.098 120.200 -0.014 0.000 2.077 98 E HA -0.258 4.092 4.350 0.000 0.000 0.193 98 E C 2.209 178.746 176.600 -0.104 0.000 0.989 98 E CA 1.522 57.880 56.400 -0.070 0.000 0.800 98 E CB -0.105 29.577 29.700 -0.029 0.000 0.746 98 E HN 0.453 nan 8.360 nan 0.000 0.452 99 L N 0.695 121.893 121.223 -0.042 0.000 2.017 99 L HA -0.205 4.135 4.340 0.000 0.000 0.208 99 L C 2.298 179.150 176.870 -0.029 0.000 1.073 99 L CA 1.754 56.585 54.840 -0.015 0.000 0.745 99 L CB -0.433 41.647 42.059 0.036 0.000 0.894 99 L HN 0.202 nan 8.230 nan 0.000 0.432 100 M N -0.647 118.942 119.600 -0.018 0.000 2.117 100 M HA -0.209 4.271 4.480 0.000 0.000 0.262 100 M C 2.486 178.490 176.300 -0.494 0.000 1.065 100 M CA 1.779 57.085 55.300 0.011 0.000 1.114 100 M CB -1.296 31.452 32.600 0.246 0.000 1.361 100 M HN 0.367 nan 8.290 nan 0.000 0.408 101 R N 0.540 120.480 120.500 -0.933 0.000 2.070 101 R HA -0.177 4.164 4.340 0.000 0.000 0.233 101 R C 1.656 177.637 176.300 -0.533 0.000 1.137 101 R CA 2.035 57.425 56.100 -1.183 0.000 0.945 101 R CB -0.123 29.622 30.300 -0.925 0.000 0.845 101 R HN 0.240 nan 8.270 nan 0.000 0.430 102 D N -0.081 120.132 120.400 -0.311 0.000 2.104 102 D HA -0.144 4.496 4.640 0.000 0.000 0.194 102 D C 1.969 178.195 176.300 -0.123 0.000 0.994 102 D CA 1.383 55.280 54.000 -0.171 0.000 0.830 102 D CB -0.284 40.455 40.800 -0.102 0.000 0.959 102 D HN 0.111 nan 8.370 nan 0.000 0.452 103 V N 1.304 121.175 119.914 -0.071 0.000 2.343 103 V HA -0.232 3.888 4.120 0.000 0.000 0.247 103 V C 2.555 178.680 176.094 0.050 0.000 1.051 103 V CA 2.009 64.344 62.300 0.058 0.000 1.036 103 V CB -0.728 31.233 31.823 0.230 0.000 0.654 103 V HN 0.290 nan 8.190 nan 0.000 0.451 104 S N -0.268 115.277 115.700 -0.258 0.000 2.447 104 S HA -0.166 4.304 4.470 0.000 0.000 0.233 104 S C 1.739 176.223 174.600 -0.193 0.000 1.006 104 S CA 1.114 59.015 58.200 -0.498 0.000 0.957 104 S CB -0.396 62.174 63.200 -1.050 0.000 0.773 104 S HN 0.647 nan 8.310 nan 0.000 0.507 105 K N 0.904 121.211 120.400 -0.155 0.000 2.444 105 K HA 0.222 4.542 4.320 0.000 0.000 0.193 105 K C 0.392 176.954 176.600 -0.062 0.000 1.024 105 K CA 0.079 56.307 56.287 -0.099 0.000 1.077 105 K CB 0.196 32.626 32.500 -0.116 0.000 0.833 105 K HN 0.582 nan 8.250 nan 0.000 0.517 106 E N 1.239 121.401 120.200 -0.064 0.000 2.371 106 E HA -0.015 4.335 4.350 0.000 0.000 0.257 106 E C -0.491 176.003 176.600 -0.176 0.000 1.134 106 E CA -0.227 56.074 56.400 -0.165 0.000 0.919 106 E CB 0.569 30.087 29.700 -0.303 0.000 1.025 106 E HN -0.037 nan 8.360 nan 0.000 0.438 107 D N 0.930 121.215 120.400 -0.191 0.000 2.380 107 D HA 0.029 4.670 4.640 0.000 0.000 0.230 107 D C -0.137 176.055 176.300 -0.181 0.000 1.154 107 D CA -0.011 53.923 54.000 -0.109 0.000 0.859 107 D CB 0.220 40.982 40.800 -0.064 0.000 1.045 107 D HN 0.449 nan 8.370 nan 0.000 0.495 108 H N 2.245 121.295 119.070 -0.033 0.000 2.538 108 H HA 0.081 4.637 4.556 0.000 0.000 0.286 108 H C 1.499 176.779 175.328 -0.080 0.000 1.035 108 H CA -0.126 55.896 56.048 -0.043 0.000 1.169 108 H CB 0.566 30.304 29.762 -0.039 0.000 1.417 108 H HN 0.311 nan 8.280 nan 0.000 0.567 109 S N 0.992 116.710 115.700 0.029 0.000 2.380 109 S HA -0.155 4.315 4.470 0.000 0.000 0.229 109 S C 1.775 176.371 174.600 -0.007 0.000 1.043 109 S CA 1.371 59.578 58.200 0.011 0.000 1.038 109 S CB 0.010 63.233 63.200 0.038 0.000 0.872 109 S HN 0.494 nan 8.310 nan 0.000 0.456 110 K N 0.464 120.873 120.400 0.016 0.000 2.437 110 K HA 0.167 4.487 4.320 0.000 0.000 0.198 110 K C 0.026 176.636 176.600 0.016 0.000 1.024 110 K CA 0.086 56.420 56.287 0.079 0.000 1.148 110 K CB 0.317 32.861 32.500 0.074 0.000 0.860 110 K HN 0.200 nan 8.250 nan 0.000 0.515 111 R N -0.103 120.327 120.500 -0.117 0.000 2.460 111 R HA 0.217 4.558 4.340 0.000 0.000 0.303 111 R C 0.602 176.698 176.300 -0.341 0.000 0.968 111 R CA -0.295 55.739 56.100 -0.110 0.000 0.889 111 R CB 1.564 31.887 30.300 0.038 0.000 1.123 111 R HN -0.078 nan 8.270 nan 0.000 0.455 112 S N 0.374 115.963 115.700 -0.185 0.000 2.406 112 S HA -0.062 4.408 4.470 0.000 0.000 0.228 112 S C 0.675 175.214 174.600 -0.101 0.000 1.020 112 S CA 0.970 59.091 58.200 -0.133 0.000 0.965 112 S CB 0.075 63.346 63.200 0.118 0.000 0.798 112 S HN 0.798 nan 8.310 nan 0.000 0.488 113 S N -0.447 115.232 115.700 -0.035 0.000 2.727 113 S HA 0.731 5.201 4.470 0.000 0.000 0.278 113 S C -1.634 173.046 174.600 0.133 0.000 1.186 113 S CA -0.934 57.275 58.200 0.015 0.000 0.836 113 S CB 1.366 64.599 63.200 0.055 0.000 1.186 113 S HN 0.138 nan 8.310 nan 0.000 0.499 114 F N 0.510 120.392 119.950 -0.114 0.000 2.581 114 F HA 0.774 5.301 4.527 -0.000 0.000 0.311 114 F C -1.778 173.799 175.800 -0.371 0.000 1.113 114 F CA -0.637 57.235 58.000 -0.212 0.000 0.935 114 F CB 1.901 40.681 39.000 -0.366 0.000 1.232 114 F HN 0.608 nan 8.300 nan 0.000 0.445 115 V N 4.960 124.039 119.914 -1.391 0.000 2.638 115 V HA 0.516 4.636 4.120 0.000 0.000 0.306 115 V C -1.156 173.970 176.094 -1.613 0.000 1.052 115 V CA -0.881 60.612 62.300 -1.344 0.000 0.885 115 V CB 1.695 32.830 31.823 -1.146 0.000 0.999 115 V HN 1.006 nan 8.190 nan 0.000 0.424 116 C N 5.741 124.237 119.300 -1.340 0.000 2.431 116 C HA 0.833 5.293 4.460 0.000 0.000 0.321 116 C C -0.709 173.969 174.990 -0.520 0.000 1.202 116 C CA -0.187 58.300 59.018 -0.884 0.000 1.398 116 C CB 0.727 28.011 27.740 -0.760 0.000 2.047 116 C HN 0.719 nan 8.230 nan 0.000 0.465 117 V N 7.417 127.112 119.914 -0.364 0.000 2.417 117 V HA 0.496 4.616 4.120 0.000 0.000 0.291 117 V C -0.277 175.762 176.094 -0.092 0.000 1.024 117 V CA -0.366 61.802 62.300 -0.219 0.000 0.861 117 V CB 1.511 33.189 31.823 -0.242 0.000 0.985 117 V HN 0.773 nan 8.190 nan 0.000 0.436 118 L N 6.283 127.494 121.223 -0.021 0.000 2.305 118 L HA 0.602 4.943 4.340 0.000 0.000 0.284 118 L C -0.805 176.083 176.870 0.030 0.000 1.013 118 L CA -0.364 54.493 54.840 0.027 0.000 0.819 118 L CB 1.435 43.537 42.059 0.072 0.000 1.227 118 L HN 0.446 nan 8.230 nan 0.000 0.417 119 L N 3.415 124.657 121.223 0.033 0.000 2.345 119 L HA 0.688 5.028 4.340 0.000 0.000 0.274 119 L C -0.094 176.821 176.870 0.074 0.000 0.999 119 L CA -0.005 54.857 54.840 0.036 0.000 0.849 119 L CB 1.546 43.614 42.059 0.014 0.000 1.220 119 L HN 0.682 nan 8.230 nan 0.000 0.422 120 S N 0.306 116.063 115.700 0.096 0.000 2.671 120 S HA 0.401 4.871 4.470 0.000 0.000 0.270 120 S C -1.243 173.422 174.600 0.109 0.000 1.166 120 S CA -0.734 57.577 58.200 0.185 0.000 0.868 120 S CB 1.046 64.435 63.200 0.314 0.000 1.190 120 S HN 0.586 nan 8.310 nan 0.000 0.494 121 H N 0.091 119.287 119.070 0.210 0.000 2.603 121 H HA 0.617 5.173 4.556 0.000 0.000 0.370 121 H C 0.640 176.171 175.328 0.338 0.000 1.225 121 H CA 0.901 56.993 56.048 0.073 0.000 1.410 121 H CB 0.975 30.558 29.762 -0.297 0.000 1.495 121 H HN 0.914 nan 8.280 nan 0.000 0.602 122 G N 0.168 109.243 108.800 0.459 0.000 2.550 122 G HA2 0.424 4.384 3.960 0.000 0.000 0.293 122 G HA3 0.424 4.384 3.960 0.000 0.000 0.293 122 G C -1.333 173.742 174.900 0.291 0.000 1.402 122 G CA -0.660 44.674 45.100 0.390 0.000 0.784 122 G HN 0.519 nan 8.290 nan 0.000 0.482 123 E N -0.933 119.361 120.200 0.157 0.000 2.458 123 E HA 0.366 4.716 4.350 0.000 0.000 0.278 123 E C -1.228 175.392 176.600 0.033 0.000 1.004 123 E CA -1.008 55.455 56.400 0.105 0.000 0.823 123 E CB 2.312 32.085 29.700 0.121 0.000 1.396 123 E HN 0.422 nan 8.360 nan 0.000 0.463 124 E N 0.097 120.310 120.200 0.022 0.000 2.585 124 E HA 0.128 4.478 4.350 0.000 0.000 0.252 124 E C 0.667 177.254 176.600 -0.022 0.000 0.981 124 E CA 1.688 58.089 56.400 0.002 0.000 0.943 124 E CB -0.112 29.589 29.700 0.002 0.000 0.923 124 E HN 0.722 nan 8.360 nan 0.000 0.486 125 G N 4.177 112.959 108.800 -0.030 0.000 2.168 125 G HA2 -0.216 3.744 3.960 0.000 0.000 0.263 125 G HA3 -0.216 3.744 3.960 0.000 0.000 0.263 125 G C 0.046 174.898 174.900 -0.080 0.000 0.977 125 G CA 0.325 45.394 45.100 -0.052 0.000 0.659 125 G HN 0.427 nan 8.290 nan 0.000 0.533 126 I N 0.243 120.757 120.570 -0.093 0.000 2.647 126 I HA 0.656 4.826 4.170 0.000 0.000 0.295 126 I C -0.081 175.935 176.117 -0.169 0.000 1.078 126 I CA -1.568 59.622 61.300 -0.183 0.000 1.048 126 I CB 1.906 39.725 38.000 -0.301 0.000 1.239 126 I HN 0.140 nan 8.210 nan 0.000 0.421 127 I N 4.385 124.835 120.570 -0.200 0.000 2.545 127 I HA 0.463 4.633 4.170 0.000 0.000 0.292 127 I C -1.418 174.612 176.117 -0.144 0.000 1.040 127 I CA -0.556 60.703 61.300 -0.067 0.000 1.068 127 I CB 2.047 40.060 38.000 0.021 0.000 1.251 127 I HN 0.253 nan 8.210 nan 0.000 0.424 128 F N 5.060 125.099 119.950 0.148 0.000 2.404 128 F HA 0.551 5.078 4.527 -0.000 0.000 0.345 128 F C 1.100 177.047 175.800 0.246 0.000 1.110 128 F CA -0.017 58.100 58.000 0.195 0.000 1.130 128 F CB 1.623 40.758 39.000 0.225 0.000 1.129 128 F HN 0.434 nan 8.300 nan 0.000 0.500 129 G N 0.294 109.296 108.800 0.338 0.000 2.557 129 G HA2 0.328 4.288 3.960 0.000 0.000 0.292 129 G HA3 0.328 4.288 3.960 0.000 0.000 0.292 129 G C 0.819 175.853 174.900 0.222 0.000 1.237 129 G CA -0.081 45.129 45.100 0.184 0.000 0.978 129 G HN 0.695 nan 8.290 nan 0.000 0.498 130 T N -1.917 112.604 114.554 -0.056 0.000 3.007 130 T HA -0.124 4.226 4.350 0.000 0.000 0.270 130 T C 1.264 175.823 174.700 -0.235 0.000 1.107 130 T CA 1.404 63.386 62.100 -0.197 0.000 1.118 130 T CB -0.138 68.507 68.868 -0.372 0.000 0.889 130 T HN 0.580 nan 8.240 nan 0.000 0.506 131 N N 0.751 119.316 118.700 -0.225 0.000 2.197 131 N HA 0.399 5.139 4.740 0.000 0.000 0.228 131 N C 0.468 176.013 175.510 0.058 0.000 1.212 131 N CA 0.104 53.047 53.050 -0.178 0.000 0.883 131 N CB 0.849 39.175 38.487 -0.268 0.000 1.107 131 N HN 0.623 nan 8.380 nan 0.000 0.519 132 G N 0.472 109.385 108.800 0.188 0.000 2.336 132 G HA2 0.194 4.154 3.960 0.000 0.000 0.300 132 G HA3 0.194 4.154 3.960 0.000 0.000 0.300 132 G C -3.598 171.480 174.900 0.297 0.000 1.375 132 G CA -0.886 44.376 45.100 0.269 0.000 0.885 132 G HN 0.006 nan 8.290 nan 0.000 0.599 133 P HA 0.555 nan 4.420 nan 0.000 0.276 133 P C -0.683 176.513 177.300 -0.172 0.000 1.244 133 P CA -0.332 62.562 63.100 -0.344 0.000 0.801 133 P CB 1.929 33.319 31.700 -0.517 0.000 1.006 134 V N 1.807 121.593 119.914 -0.214 0.000 2.569 134 V HA 0.175 4.295 4.120 0.000 0.000 0.301 134 V C -0.325 175.694 176.094 -0.124 0.000 1.044 134 V CA -0.638 61.602 62.300 -0.100 0.000 0.874 134 V CB 1.658 33.466 31.823 -0.025 0.000 1.002 134 V HN 0.444 nan 8.190 nan 0.000 0.424 135 D N 3.344 123.684 120.400 -0.099 0.000 2.425 135 D HA 0.201 4.841 4.640 0.000 0.000 0.247 135 D C 1.247 177.495 176.300 -0.086 0.000 1.147 135 D CA 0.130 54.069 54.000 -0.101 0.000 0.879 135 D CB 1.572 42.317 40.800 -0.091 0.000 1.179 135 D HN 0.386 nan 8.370 nan 0.000 0.456 136 L N 2.334 123.503 121.223 -0.091 0.000 2.127 136 L HA -0.225 4.115 4.340 0.000 0.000 0.211 136 L C 2.192 178.985 176.870 -0.128 0.000 1.089 136 L CA 1.071 55.855 54.840 -0.093 0.000 0.757 136 L CB -0.230 41.773 42.059 -0.094 0.000 0.899 136 L HN 0.280 nan 8.230 nan 0.000 0.434 137 K N 0.750 121.075 120.400 -0.124 0.000 2.097 137 K HA -0.209 4.111 4.320 0.000 0.000 0.206 137 K C 2.067 178.565 176.600 -0.171 0.000 1.049 137 K CA 1.415 57.617 56.287 -0.142 0.000 0.933 137 K CB -0.088 32.341 32.500 -0.118 0.000 0.717 137 K HN 0.074 nan 8.250 nan 0.000 0.442 138 K N 0.075 120.380 120.400 -0.159 0.000 2.057 138 K HA -0.074 4.246 4.320 0.000 0.000 0.207 138 K C 1.933 178.379 176.600 -0.256 0.000 1.049 138 K CA 1.477 57.626 56.287 -0.230 0.000 0.931 138 K CB -0.099 32.319 32.500 -0.136 0.000 0.714 138 K HN 0.123 nan 8.250 nan 0.000 0.440 139 I N 0.873 121.422 120.570 -0.034 0.000 2.163 139 I HA -0.262 3.909 4.170 0.000 0.000 0.240 139 I C 2.425 178.674 176.117 0.220 0.000 1.081 139 I CA 1.772 63.192 61.300 0.201 0.000 1.353 139 I CB -0.578 37.529 38.000 0.179 0.000 1.054 139 I HN 0.374 nan 8.210 nan 0.000 0.407 140 T N -1.855 112.648 114.554 -0.085 0.000 2.951 140 T HA -0.062 4.288 4.350 0.000 0.000 0.268 140 T C 1.661 176.368 174.700 0.012 0.000 1.073 140 T CA 0.909 62.910 62.100 -0.165 0.000 1.134 140 T CB -0.438 68.130 68.868 -0.501 0.000 0.884 140 T HN 0.177 nan 8.240 nan 0.000 0.479 141 N N 1.159 119.775 118.700 -0.141 0.000 2.205 141 N HA 0.001 4.742 4.740 0.000 0.000 0.186 141 N C 1.233 176.637 175.510 -0.176 0.000 1.015 141 N CA 0.803 53.737 53.050 -0.193 0.000 0.862 141 N CB -0.669 37.626 38.487 -0.319 0.000 0.986 141 N HN 0.421 nan 8.380 nan 0.000 0.429 142 F N -0.288 119.602 119.950 -0.101 0.000 2.250 142 F HA -0.072 4.455 4.527 0.001 0.000 0.301 142 F C 1.350 176.835 175.800 -0.524 0.000 1.077 142 F CA 0.730 58.525 58.000 -0.342 0.000 1.348 142 F CB -0.554 38.132 39.000 -0.524 0.000 1.040 142 F HN -0.009 nan 8.300 nan 0.000 0.509 143 F N -0.657 119.364 119.950 0.117 0.000 2.693 143 F HA 0.218 4.745 4.527 -0.000 0.000 0.303 143 F C 1.117 176.926 175.800 0.014 0.000 1.097 143 F CA -0.546 57.473 58.000 0.032 0.000 1.330 143 F CB -0.491 38.568 39.000 0.097 0.000 1.067 143 F HN -0.380 nan 8.300 nan 0.000 0.565 144 R N 0.188 120.748 120.500 0.100 0.000 2.758 144 R HA 0.017 4.357 4.340 0.000 0.000 0.263 144 R C 1.806 178.134 176.300 0.047 0.000 1.010 144 R CA 0.519 56.653 56.100 0.056 0.000 1.114 144 R CB 0.132 30.433 30.300 0.002 0.000 0.985 144 R HN 0.363 nan 8.270 nan 0.000 0.439 145 G N 1.633 110.462 108.800 0.047 0.000 2.485 145 G HA2 -0.305 3.656 3.960 0.000 0.000 0.221 145 G HA3 -0.305 3.656 3.960 0.000 0.000 0.221 145 G C 0.800 175.715 174.900 0.024 0.000 1.115 145 G CA 1.220 46.345 45.100 0.041 0.000 0.751 145 G HN 0.824 nan 8.290 nan 0.000 0.567 146 D N -0.525 119.883 120.400 0.013 0.000 2.354 146 D HA 0.038 4.678 4.640 0.000 0.000 0.209 146 D C 2.147 178.444 176.300 -0.005 0.000 1.015 146 D CA 0.042 54.045 54.000 0.005 0.000 0.867 146 D CB -0.252 40.548 40.800 0.001 0.000 0.933 146 D HN 0.337 nan 8.370 nan 0.000 0.520 147 R N -0.807 119.686 120.500 -0.011 0.000 2.282 147 R HA 0.237 4.577 4.340 0.000 0.000 0.195 147 R C 0.148 176.422 176.300 -0.042 0.000 0.909 147 R CA 0.098 56.184 56.100 -0.025 0.000 1.039 147 R CB 0.657 30.937 30.300 -0.032 0.000 1.015 147 R HN 0.098 nan 8.270 nan 0.000 0.513 148 C N 2.232 121.509 119.300 -0.039 0.000 3.002 148 C HA 0.372 4.832 4.460 0.000 0.000 0.248 148 C C 1.262 176.244 174.990 -0.013 0.000 1.153 148 C CA -0.834 58.151 59.018 -0.054 0.000 1.502 148 C CB 0.022 27.696 27.740 -0.110 0.000 1.805 148 C HN 0.332 nan 8.230 nan 0.000 0.450 149 R N 1.701 122.202 120.500 0.000 0.000 2.152 149 R HA -0.073 4.267 4.340 0.000 0.000 0.232 149 R C 2.150 178.463 176.300 0.022 0.000 1.117 149 R CA 1.617 57.725 56.100 0.014 0.000 0.981 149 R CB -0.717 29.593 30.300 0.015 0.000 0.870 149 R HN 0.840 nan 8.270 nan 0.000 0.451 150 S N -0.214 115.504 115.700 0.031 0.000 2.607 150 S HA 0.074 4.544 4.470 0.000 0.000 0.224 150 S C 1.683 176.289 174.600 0.011 0.000 0.969 150 S CA 0.376 58.602 58.200 0.043 0.000 0.927 150 S CB -0.069 63.187 63.200 0.093 0.000 0.772 150 S HN 0.225 nan 8.310 nan 0.000 0.533 151 L N 0.889 122.099 121.223 -0.021 0.000 2.858 151 L HA 0.221 4.561 4.340 0.000 0.000 0.251 151 L C 0.047 176.914 176.870 -0.006 0.000 1.149 151 L CA -0.144 54.662 54.840 -0.055 0.000 0.955 151 L CB 0.178 42.165 42.059 -0.120 0.000 1.289 151 L HN 0.162 nan 8.230 nan 0.000 0.542 152 T N 0.630 115.195 114.554 0.019 0.000 2.908 152 T HA 0.232 4.582 4.350 0.000 0.000 0.301 152 T C 1.232 175.972 174.700 0.066 0.000 1.019 152 T CA 1.107 63.234 62.100 0.045 0.000 1.152 152 T CB 0.843 69.738 68.868 0.044 0.000 0.966 152 T HN 0.566 nan 8.240 nan 0.000 0.540 153 G N 2.875 111.733 108.800 0.095 0.000 2.179 153 G HA2 -0.246 3.714 3.960 0.000 0.000 0.260 153 G HA3 -0.246 3.714 3.960 0.000 0.000 0.260 153 G C 0.032 175.043 174.900 0.184 0.000 0.977 153 G CA 0.178 45.370 45.100 0.154 0.000 0.641 153 G HN 0.669 nan 8.290 nan 0.000 0.533 154 K N 1.327 121.759 120.400 0.053 0.000 2.203 154 K HA 0.528 4.848 4.320 0.000 0.000 0.251 154 K C -2.494 173.964 176.600 -0.237 0.000 0.944 154 K CA -2.075 54.159 56.287 -0.088 0.000 0.829 154 K CB 2.394 34.835 32.500 -0.098 0.000 1.125 154 K HN 0.018 nan 8.250 nan 0.000 0.430 155 P HA 0.046 nan 4.420 nan 0.000 0.271 155 P C -1.312 175.882 177.300 -0.177 0.000 1.220 155 P CA -0.069 62.745 63.100 -0.478 0.000 0.768 155 P CB 0.530 31.798 31.700 -0.720 0.000 0.848 156 K N 3.867 124.229 120.400 -0.063 0.000 2.449 156 K HA 0.449 4.770 4.320 0.000 0.000 0.257 156 K C -0.345 176.232 176.600 -0.038 0.000 0.989 156 K CA -0.538 55.751 56.287 0.004 0.000 0.916 156 K CB 1.144 33.754 32.500 0.183 0.000 1.136 156 K HN 0.432 nan 8.250 nan 0.000 0.439 157 L N 3.792 124.840 121.223 -0.292 0.000 2.296 157 L HA 0.524 4.864 4.340 0.000 0.000 0.286 157 L C -0.731 175.794 176.870 -0.576 0.000 1.023 157 L CA -0.803 53.870 54.840 -0.280 0.000 0.812 157 L CB 0.412 42.315 42.059 -0.259 0.000 1.223 157 L HN 0.405 nan 8.230 nan 0.000 0.421 158 F N 3.893 123.752 119.950 -0.152 0.000 2.427 158 F HA 0.465 4.992 4.527 0.001 0.000 0.348 158 F C 0.055 175.788 175.800 -0.113 0.000 1.125 158 F CA -0.625 57.285 58.000 -0.150 0.000 0.989 158 F CB 1.597 40.546 39.000 -0.085 0.000 1.165 158 F HN 0.211 nan 8.300 nan 0.000 0.442 159 I N 5.702 126.243 120.570 -0.049 0.000 2.312 159 I HA 0.354 4.525 4.170 0.000 0.000 0.290 159 I C -0.182 175.939 176.117 0.008 0.000 1.008 159 I CA -0.557 60.725 61.300 -0.029 0.000 1.226 159 I CB 1.072 39.021 38.000 -0.084 0.000 1.371 159 I HN 0.474 nan 8.210 nan 0.000 0.468 160 I N 5.949 126.540 120.570 0.034 0.000 2.411 160 I HA 0.208 4.378 4.170 0.000 0.000 0.284 160 I C -0.144 175.993 176.117 0.034 0.000 1.012 160 I CA -0.790 60.535 61.300 0.041 0.000 1.119 160 I CB 1.675 39.706 38.000 0.053 0.000 1.261 160 I HN 0.428 nan 8.210 nan 0.000 0.448 161 Q N 6.544 126.363 119.800 0.031 0.000 2.465 161 Q HA 0.792 5.132 4.340 0.000 0.000 0.237 161 Q C -1.195 174.830 176.000 0.041 0.000 1.051 161 Q CA -0.362 55.459 55.803 0.029 0.000 0.874 161 Q CB 1.227 29.976 28.738 0.020 0.000 1.207 161 Q HN 0.787 nan 8.270 nan 0.000 0.508 162 A N 2.124 124.973 122.820 0.048 0.000 2.583 162 A HA 0.497 4.817 4.320 0.000 0.000 0.292 162 A C -0.851 176.775 177.584 0.071 0.000 1.045 162 A CA -0.760 51.320 52.037 0.071 0.000 0.672 162 A CB 0.393 19.453 19.000 0.099 0.000 1.283 162 A HN 0.643 nan 8.150 nan 0.000 0.419 163 C N 0.331 119.685 119.300 0.091 0.000 2.689 163 C HA 0.426 4.886 4.460 0.000 0.000 0.409 163 C C 1.610 176.642 174.990 0.070 0.000 1.293 163 C CA 0.107 59.171 59.018 0.076 0.000 2.136 163 C CB -0.174 27.617 27.740 0.086 0.000 2.719 163 C HN 0.809 nan 8.230 nan 0.000 0.644 164 R N 0.907 121.437 120.500 0.049 0.000 2.600 164 R HA 0.408 4.748 4.340 0.000 0.000 0.392 164 R C 0.483 176.803 176.300 0.032 0.000 1.032 164 R CA 0.336 56.459 56.100 0.037 0.000 1.139 164 R CB 0.605 30.920 30.300 0.025 0.000 1.400 164 R HN 1.015 nan 8.270 nan 0.000 0.566 165 G N -0.161 108.662 108.800 0.039 0.000 2.350 165 G HA2 -0.106 3.855 3.960 0.000 0.000 0.276 165 G HA3 -0.106 3.855 3.960 0.000 0.000 0.276 165 G C -0.104 174.812 174.900 0.026 0.000 1.313 165 G CA -0.131 44.987 45.100 0.030 0.000 0.903 165 G HN -0.026 nan 8.290 nan 0.000 0.490 166 T N -1.708 112.856 114.554 0.017 0.000 3.182 166 T HA 0.464 4.814 4.350 0.000 0.000 0.277 166 T C 0.228 174.933 174.700 0.008 0.000 1.013 166 T CA 0.196 62.303 62.100 0.011 0.000 0.900 166 T CB 0.275 69.146 68.868 0.005 0.000 1.098 166 T HN 0.486 nan 8.240 nan 0.000 0.543 167 E N 1.242 121.448 120.200 0.010 0.000 2.343 167 E HA 0.548 4.898 4.350 0.000 0.000 0.269 167 E C -0.800 175.805 176.600 0.008 0.000 1.047 167 E CA -0.528 55.877 56.400 0.008 0.000 0.874 167 E CB 1.319 31.023 29.700 0.008 0.000 1.033 167 E HN 0.363 nan 8.360 nan 0.000 0.409 168 L N 1.819 123.046 121.223 0.006 0.000 2.365 168 L HA 0.291 4.631 4.340 0.000 0.000 0.273 168 L C -0.283 176.590 176.870 0.006 0.000 1.000 168 L CA -0.810 54.033 54.840 0.006 0.000 0.819 168 L CB 1.717 43.778 42.059 0.005 0.000 1.284 168 L HN 0.441 nan 8.230 nan 0.000 0.418 169 D N 1.666 122.070 120.400 0.006 0.000 2.359 169 D HA 0.107 4.748 4.640 0.000 0.000 0.230 169 D C 0.904 177.207 176.300 0.005 0.000 1.118 169 D CA -0.444 53.560 54.000 0.006 0.000 0.844 169 D CB 1.567 42.371 40.800 0.007 0.000 1.059 169 D HN 0.748 nan 8.370 nan 0.000 0.493 170 C N 2.700 122.002 119.300 0.004 0.000 2.456 170 C HA 0.422 4.882 4.460 0.000 0.000 0.279 170 C C 1.339 176.331 174.990 0.003 0.000 1.427 170 C CA 0.207 59.227 59.018 0.003 0.000 1.778 170 C CB -1.389 26.353 27.740 0.003 0.000 1.842 170 C HN 0.761 nan 8.230 nan 0.000 0.531 171 G N 0.565 109.367 108.800 0.004 0.000 2.855 171 G HA2 -0.030 3.930 3.960 0.000 0.000 0.352 171 G HA3 -0.030 3.930 3.960 0.000 0.000 0.352 171 G C -0.933 173.969 174.900 0.003 0.000 1.415 171 G CA 0.026 45.129 45.100 0.004 0.000 0.871 171 G HN 1.199 nan 8.290 nan 0.000 0.543 172 I N -0.232 120.340 120.570 0.003 0.000 2.644 172 I HA 0.536 4.706 4.170 0.000 0.000 0.291 172 I C -0.217 175.902 176.117 0.002 0.000 1.180 172 I CA -0.795 60.506 61.300 0.003 0.000 1.040 172 I CB 1.847 39.848 38.000 0.003 0.000 1.255 172 I HN 0.810 nan 8.210 nan 0.000 0.422 173 E N 4.642 124.843 120.200 0.002 0.000 2.417 173 E HA 0.141 4.491 4.350 0.000 0.000 0.261 173 E C -0.245 176.356 176.600 0.002 0.000 1.000 173 E CA 0.285 56.686 56.400 0.002 0.000 0.919 173 E CB 0.589 30.290 29.700 0.002 0.000 0.955 173 E HN 0.601 nan 8.360 nan 0.000 0.455 174 T N 2.079 116.634 114.554 0.002 0.000 2.909 174 T HA 0.510 4.860 4.350 0.000 0.000 0.289 174 T C -0.242 174.459 174.700 0.002 0.000 1.005 174 T CA -0.868 61.233 62.100 0.002 0.000 1.084 174 T CB 1.187 70.056 68.868 0.002 0.000 0.975 174 T HN 0.325 nan 8.240 nan 0.000 0.509 175 D N 0.000 120.401 120.400 0.002 0.000 6.856 175 D HA 0.000 4.640 4.640 0.000 0.000 0.175 175 D CA 0.000 54.001 54.000 0.001 0.000 0.868 175 D CB 0.000 40.801 40.800 0.001 0.000 0.688 175 D HN 0.000 nan 8.370 nan 0.000 0.683