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 2amj_1_C DATA FIRST_RESID 13 DATA SEQUENCE SNILIINGAK XXXXXXXQLN DTLTEVADGT LRDLGHDVRI VRADSDYDVK DATA SEQUENCE AEVQNFLWAD VVIWQXPGWW XGAPWTVKKY IDDVFTEGHG TLYASDXXXX DATA SEQUENCE XXXXKKYGSG GLVQGKKYXL SLTWNAPXEA FTEKDQFFHG VGVDGVYLPF DATA SEQUENCE HKANQFLGXE PLPTFIANDV IKXPDVPRYT EEYRKHLVEI FG 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 13 S HA 0.000 nan 4.470 nan 0.000 0.327 13 S C 0.000 174.500 174.600 -0.167 0.000 1.055 13 S CA 0.000 58.190 58.200 -0.016 0.000 1.107 13 S CB 0.000 63.099 63.200 -0.169 0.000 0.593 14 N N 1.041 119.485 118.700 -0.426 0.000 2.425 14 N HA 0.593 5.333 4.740 0.000 0.000 0.268 14 N C -1.391 173.757 175.510 -0.602 0.000 0.991 14 N CA -0.267 52.308 53.050 -0.792 0.000 0.931 14 N CB 0.710 38.107 38.487 -1.817 0.000 1.130 14 N HN 0.391 nan 8.380 nan 0.000 0.493 15 I N 2.007 122.402 120.570 -0.292 0.000 2.389 15 I HA 0.322 4.492 4.170 0.000 0.000 0.288 15 I C -0.028 176.121 176.117 0.054 0.000 0.999 15 I CA -0.418 60.766 61.300 -0.193 0.000 1.129 15 I CB 1.806 39.614 38.000 -0.321 0.000 1.288 15 I HN 0.259 nan 8.210 nan 0.000 0.444 16 L N 7.269 128.491 121.223 -0.001 0.000 2.272 16 L HA 0.604 4.944 4.340 0.000 0.000 0.289 16 L C -0.955 175.799 176.870 -0.193 0.000 1.032 16 L CA -0.414 54.412 54.840 -0.023 0.000 0.810 16 L CB 0.594 42.567 42.059 -0.143 0.000 1.205 16 L HN 0.526 nan 8.230 nan 0.000 0.422 17 I N 6.423 126.893 120.570 -0.166 0.000 2.339 17 I HA 0.316 4.486 4.170 0.000 0.000 0.290 17 I C -0.272 175.700 176.117 -0.242 0.000 0.994 17 I CA -0.410 60.777 61.300 -0.188 0.000 1.191 17 I CB 1.757 39.692 38.000 -0.108 0.000 1.343 17 I HN 0.509 nan 8.210 nan 0.000 0.458 18 I N 6.217 126.580 120.570 -0.345 0.000 2.306 18 I HA 0.171 4.341 4.170 0.000 0.000 0.288 18 I C 0.341 176.329 176.117 -0.215 0.000 1.036 18 I CA -0.191 60.871 61.300 -0.396 0.000 1.221 18 I CB 0.519 38.087 38.000 -0.720 0.000 1.385 18 I HN 0.618 nan 8.210 nan 0.000 0.472 19 N N 4.864 123.462 118.700 -0.170 0.000 2.401 19 N HA 0.150 4.890 4.740 0.000 0.000 0.255 19 N C 0.942 176.381 175.510 -0.117 0.000 1.110 19 N CA -0.180 52.806 53.050 -0.106 0.000 0.949 19 N CB 1.002 39.442 38.487 -0.078 0.000 1.110 19 N HN 0.827 nan 8.380 nan 0.000 0.490 20 G N 2.298 111.036 108.800 -0.104 0.000 3.284 20 G HA2 0.195 4.155 3.960 0.000 0.000 0.236 20 G HA3 0.195 4.155 3.960 0.000 0.000 0.236 20 G C 0.436 175.225 174.900 -0.186 0.000 1.158 20 G CA -0.225 44.782 45.100 -0.155 0.000 0.774 20 G HN 0.717 nan 8.290 nan 0.000 0.545 21 A N 0.319 123.074 122.820 -0.108 0.000 2.498 21 A HA 0.583 4.903 4.320 0.000 0.000 0.239 21 A C 0.407 177.964 177.584 -0.046 0.000 1.068 21 A CA 0.362 52.364 52.037 -0.057 0.000 0.766 21 A CB 0.511 19.502 19.000 -0.016 0.000 1.003 21 A HN 0.387 nan 8.150 nan 0.000 0.497 31 L N -0.703 120.550 121.223 0.050 0.000 1.591 31 L HA -0.025 4.315 4.340 0.000 0.000 0.501 31 L C 0.464 177.354 176.870 0.032 0.000 0.751 31 L CA 1.964 56.835 54.840 0.052 0.000 2.754 31 L CB -1.463 40.627 42.059 0.052 0.000 0.988 31 L HN 0.496 nan 8.230 nan 0.000 0.641 32 N N 0.604 119.314 118.700 0.016 0.000 2.331 32 N HA -0.062 4.679 4.740 0.000 0.000 0.180 32 N C 0.999 176.510 175.510 0.002 0.000 1.019 32 N CA 1.433 54.479 53.050 -0.007 0.000 0.881 32 N CB -0.060 38.412 38.487 -0.024 0.000 0.972 32 N HN 0.560 nan 8.380 nan 0.000 0.435 33 D N -0.474 119.935 120.400 0.014 0.000 2.123 33 D HA -0.066 4.574 4.640 0.000 0.000 0.200 33 D C 1.647 177.963 176.300 0.026 0.000 0.976 33 D CA 1.116 55.125 54.000 0.015 0.000 0.831 33 D CB -0.377 40.435 40.800 0.019 0.000 0.974 33 D HN 0.188 nan 8.370 nan 0.000 0.469 34 T N 1.474 116.050 114.554 0.038 0.000 2.746 34 T HA -0.080 4.270 4.350 0.000 0.000 0.267 34 T C 2.200 176.942 174.700 0.070 0.000 1.039 34 T CA 0.631 62.762 62.100 0.052 0.000 1.142 34 T CB -0.220 68.687 68.868 0.065 0.000 0.866 34 T HN 0.120 nan 8.240 nan 0.000 0.444 35 L N 0.593 121.855 121.223 0.066 0.000 2.201 35 L HA -0.064 4.276 4.340 0.000 0.000 0.212 35 L C 2.831 179.789 176.870 0.146 0.000 1.105 35 L CA 0.945 55.846 54.840 0.100 0.000 0.775 35 L CB -0.916 41.115 42.059 -0.047 0.000 0.913 35 L HN 0.276 nan 8.230 nan 0.000 0.440 36 T N -0.472 114.124 114.554 0.070 0.000 2.777 36 T HA -0.167 4.183 4.350 0.000 0.000 0.266 36 T C 1.716 176.444 174.700 0.046 0.000 1.040 36 T CA 1.362 63.493 62.100 0.052 0.000 1.141 36 T CB -0.106 68.766 68.868 0.007 0.000 0.868 36 T HN 0.413 nan 8.240 nan 0.000 0.444 37 E N 0.546 120.770 120.200 0.040 0.000 2.110 37 E HA -0.081 4.269 4.350 0.000 0.000 0.193 37 E C 2.344 178.959 176.600 0.025 0.000 0.988 37 E CA 0.836 57.251 56.400 0.025 0.000 0.804 37 E CB -0.269 29.446 29.700 0.024 0.000 0.745 37 E HN 0.232 nan 8.360 nan 0.000 0.458 38 V N 1.518 121.467 119.914 0.058 0.000 2.287 38 V HA -0.305 3.815 4.120 0.000 0.000 0.248 38 V C 2.346 178.416 176.094 -0.039 0.000 1.053 38 V CA 1.973 64.296 62.300 0.037 0.000 1.027 38 V CB -0.766 31.127 31.823 0.118 0.000 0.646 38 V HN 0.348 nan 8.190 nan 0.000 0.447 39 A N 0.045 122.852 122.820 -0.022 0.000 1.902 39 A HA -0.279 4.041 4.320 0.000 0.000 0.217 39 A C 2.083 179.603 177.584 -0.108 0.000 1.181 39 A CA 2.012 53.966 52.037 -0.140 0.000 0.623 39 A CB -0.713 18.261 19.000 -0.043 0.000 0.818 39 A HN 0.592 nan 8.150 nan 0.000 0.443 40 D N -0.306 120.062 120.400 -0.053 0.000 2.092 40 D HA -0.093 4.547 4.640 0.000 0.000 0.193 40 D C 1.996 178.271 176.300 -0.042 0.000 0.994 40 D CA 2.040 56.013 54.000 -0.045 0.000 0.828 40 D CB -0.676 40.109 40.800 -0.025 0.000 0.963 40 D HN 0.274 nan 8.370 nan 0.000 0.450 41 G N -1.024 107.754 108.800 -0.036 0.000 2.404 41 G HA2 -0.213 3.747 3.960 0.000 0.000 0.215 41 G HA3 -0.213 3.747 3.960 0.000 0.000 0.215 41 G C 1.746 176.620 174.900 -0.043 0.000 1.174 41 G CA 1.504 46.585 45.100 -0.032 0.000 0.780 41 G HN 0.352 nan 8.290 nan 0.000 0.537 42 T N 1.592 116.108 114.554 -0.065 0.000 2.674 42 T HA -0.064 4.286 4.350 0.000 0.000 0.265 42 T C 2.441 177.110 174.700 -0.052 0.000 1.039 42 T CA 1.076 63.134 62.100 -0.071 0.000 1.150 42 T CB -0.294 68.501 68.868 -0.122 0.000 0.864 42 T HN 0.131 nan 8.240 nan 0.000 0.427 43 L N 0.281 121.461 121.223 -0.071 0.000 2.046 43 L HA -0.091 4.249 4.340 0.000 0.000 0.208 43 L C 2.958 179.843 176.870 0.025 0.000 1.077 43 L CA 1.394 56.224 54.840 -0.016 0.000 0.747 43 L CB -0.497 41.478 42.059 -0.140 0.000 0.896 43 L HN 0.165 nan 8.230 nan 0.000 0.432 44 R N -0.148 120.347 120.500 -0.010 0.000 2.092 44 R HA -0.143 4.198 4.340 0.000 0.000 0.231 44 R C 1.855 178.133 176.300 -0.037 0.000 1.119 44 R CA 1.343 57.438 56.100 -0.009 0.000 0.970 44 R CB -0.322 29.974 30.300 -0.007 0.000 0.864 44 R HN 0.368 nan 8.270 nan 0.000 0.440 45 D N 0.836 121.214 120.400 -0.038 0.000 2.178 45 D HA -0.123 4.517 4.640 0.000 0.000 0.201 45 D C 1.701 177.959 176.300 -0.069 0.000 0.980 45 D CA 0.999 54.972 54.000 -0.045 0.000 0.842 45 D CB -0.042 40.737 40.800 -0.035 0.000 0.948 45 D HN 0.202 nan 8.370 nan 0.000 0.472 46 L N -0.570 120.604 121.223 -0.081 0.000 2.622 46 L HA 0.096 4.436 4.340 0.000 0.000 0.233 46 L C 1.498 178.172 176.870 -0.327 0.000 1.156 46 L CA 0.554 55.308 54.840 -0.145 0.000 0.866 46 L CB -0.159 41.868 42.059 -0.053 0.000 0.980 46 L HN 0.154 nan 8.230 nan 0.000 0.448 47 G N -1.342 107.302 108.800 -0.261 0.000 2.159 47 G HA2 -0.194 3.766 3.960 0.000 0.000 0.227 47 G HA3 -0.194 3.766 3.960 0.000 0.000 0.227 47 G C 0.143 174.871 174.900 -0.286 0.000 0.986 47 G CA -0.491 44.449 45.100 -0.267 0.000 0.651 47 G HN 0.367 nan 8.290 nan 0.000 0.523 48 H N 0.706 119.752 119.070 -0.040 0.000 2.496 48 H HA 0.495 5.051 4.556 0.000 0.000 0.342 48 H C -0.537 174.774 175.328 -0.027 0.000 1.170 48 H CA -0.386 55.629 56.048 -0.055 0.000 1.274 48 H CB 1.082 30.784 29.762 -0.101 0.000 1.538 48 H HN 0.210 nan 8.280 nan 0.000 0.542 49 D N 1.523 122.006 120.400 0.137 0.000 2.177 49 D HA 0.288 4.928 4.640 0.000 0.000 0.247 49 D C -0.042 176.399 176.300 0.236 0.000 1.063 49 D CA -0.379 53.729 54.000 0.181 0.000 0.867 49 D CB 2.344 43.305 40.800 0.269 0.000 1.168 49 D HN 0.297 nan 8.370 nan 0.000 0.445 50 V N -0.224 119.821 119.914 0.218 0.000 2.876 50 V HA 0.688 4.808 4.120 0.000 0.000 0.312 50 V C -0.709 175.449 176.094 0.106 0.000 1.085 50 V CA -0.977 61.435 62.300 0.187 0.000 0.945 50 V CB 2.407 34.251 31.823 0.035 0.000 1.017 50 V HN 0.409 nan 8.190 nan 0.000 0.428 51 R N 4.123 124.654 120.500 0.051 0.000 2.476 51 R HA 0.679 5.019 4.340 0.000 0.000 0.305 51 R C -1.396 174.843 176.300 -0.103 0.000 0.965 51 R CA -0.757 55.258 56.100 -0.142 0.000 0.867 51 R CB 2.111 32.153 30.300 -0.430 0.000 1.176 51 R HN 0.667 nan 8.270 nan 0.000 0.447 52 I N 3.611 124.123 120.570 -0.098 0.000 2.336 52 I HA 0.348 4.518 4.170 0.000 0.000 0.292 52 I C -0.061 176.002 176.117 -0.090 0.000 0.991 52 I CA -0.712 60.534 61.300 -0.089 0.000 1.227 52 I CB 1.488 39.451 38.000 -0.063 0.000 1.366 52 I HN 0.293 nan 8.210 nan 0.000 0.466 53 V N 7.607 127.456 119.914 -0.109 0.000 2.709 53 V HA 0.515 4.635 4.120 0.000 0.000 0.308 53 V C -0.372 175.656 176.094 -0.110 0.000 1.062 53 V CA -0.788 61.462 62.300 -0.083 0.000 0.901 53 V CB 2.554 34.336 31.823 -0.069 0.000 1.003 53 V HN 0.858 nan 8.190 nan 0.000 0.425 54 R N 4.593 125.068 120.500 -0.042 0.000 2.265 54 R HA 0.640 4.981 4.340 0.000 0.000 0.319 54 R C 0.988 177.282 176.300 -0.011 0.000 1.006 54 R CA 0.419 56.493 56.100 -0.044 0.000 0.880 54 R CB 1.694 31.993 30.300 -0.002 0.000 1.077 54 R HN 0.937 nan 8.270 nan 0.000 0.454 55 A N 3.187 125.942 122.820 -0.108 0.000 1.968 55 A HA -0.122 4.198 4.320 0.000 0.000 0.217 55 A C 0.918 178.581 177.584 0.130 0.000 1.169 55 A CA 1.237 53.241 52.037 -0.055 0.000 0.638 55 A CB -0.131 18.754 19.000 -0.191 0.000 0.812 55 A HN 0.793 nan 8.150 nan 0.000 0.446 56 D N 0.450 120.847 120.400 -0.004 0.000 2.845 56 D HA 0.335 4.975 4.640 0.000 0.000 0.235 56 D C 0.040 176.357 176.300 0.027 0.000 1.158 56 D CA 0.608 54.582 54.000 -0.044 0.000 0.990 56 D CB -0.323 40.416 40.800 -0.102 0.000 1.094 56 D HN 0.355 nan 8.370 nan 0.000 0.486 57 S N 0.138 115.895 115.700 0.095 0.000 2.656 57 S HA 0.300 4.770 4.470 0.000 0.000 0.273 57 S C -0.683 173.877 174.600 -0.066 0.000 1.168 57 S CA -1.125 57.110 58.200 0.058 0.000 0.817 57 S CB 1.323 64.589 63.200 0.109 0.000 1.146 57 S HN -0.037 nan 8.310 nan 0.000 0.475 58 D N 1.696 122.042 120.400 -0.091 0.000 2.619 58 D HA 0.273 4.913 4.640 0.000 0.000 0.224 58 D C -0.199 175.997 176.300 -0.173 0.000 1.133 58 D CA -0.422 53.450 54.000 -0.212 0.000 1.017 58 D CB -0.987 39.753 40.800 -0.100 0.000 1.077 58 D HN 0.476 nan 8.370 nan 0.000 0.503 59 Y N -0.392 119.956 120.300 0.080 0.000 2.357 59 Y HA 0.384 4.934 4.550 0.000 0.000 0.340 59 Y C 0.334 176.269 175.900 0.057 0.000 1.260 59 Y CA -1.481 56.672 58.100 0.088 0.000 1.425 59 Y CB 0.247 38.807 38.460 0.167 0.000 1.326 59 Y HN -0.000 nan 8.280 nan 0.000 0.580 60 D N 1.587 122.149 120.400 0.268 0.000 2.317 60 D HA 0.259 4.899 4.640 0.000 0.000 0.234 60 D C 0.915 177.336 176.300 0.202 0.000 1.112 60 D CA -0.529 53.574 54.000 0.171 0.000 0.840 60 D CB 1.407 42.268 40.800 0.101 0.000 1.078 60 D HN 0.599 nan 8.370 nan 0.000 0.486 61 V N 2.813 122.835 119.914 0.181 0.000 2.343 61 V HA -0.219 3.901 4.120 0.000 0.000 0.247 61 V C 1.880 178.007 176.094 0.055 0.000 1.051 61 V CA 1.169 63.529 62.300 0.101 0.000 1.036 61 V CB -0.670 31.201 31.823 0.080 0.000 0.654 61 V HN 0.483 nan 8.190 nan 0.000 0.451 62 K N 1.232 121.667 120.400 0.058 0.000 2.097 62 K HA -0.003 4.317 4.320 0.000 0.000 0.206 62 K C 2.454 179.087 176.600 0.055 0.000 1.049 62 K CA 1.520 57.834 56.287 0.045 0.000 0.933 62 K CB -0.538 31.984 32.500 0.037 0.000 0.717 62 K HN 0.611 nan 8.250 nan 0.000 0.442 63 A N 1.788 124.648 122.820 0.066 0.000 1.930 63 A HA -0.159 4.161 4.320 0.000 0.000 0.217 63 A C 1.928 179.566 177.584 0.090 0.000 1.175 63 A CA 1.306 53.382 52.037 0.065 0.000 0.627 63 A CB -0.181 18.858 19.000 0.065 0.000 0.815 63 A HN 0.148 nan 8.150 nan 0.000 0.443 64 E N -0.048 120.216 120.200 0.105 0.000 2.106 64 E HA -0.095 4.255 4.350 0.000 0.000 0.192 64 E C 2.167 178.897 176.600 0.216 0.000 0.984 64 E CA 1.131 57.624 56.400 0.156 0.000 0.806 64 E CB -0.704 29.014 29.700 0.030 0.000 0.750 64 E HN 0.372 nan 8.360 nan 0.000 0.458 65 V N 1.804 121.781 119.914 0.106 0.000 2.407 65 V HA -0.242 3.878 4.120 0.000 0.000 0.248 65 V C 2.350 178.554 176.094 0.183 0.000 1.055 65 V CA 1.527 63.886 62.300 0.099 0.000 1.049 65 V CB -0.387 31.457 31.823 0.035 0.000 0.662 65 V HN 0.211 nan 8.190 nan 0.000 0.455 66 Q N -0.278 119.609 119.800 0.145 0.000 2.224 66 Q HA -0.127 4.213 4.340 0.000 0.000 0.203 66 Q C 2.113 178.234 176.000 0.201 0.000 0.970 66 Q CA 1.023 56.913 55.803 0.144 0.000 0.865 66 Q CB -0.582 28.207 28.738 0.084 0.000 0.922 66 Q HN 0.629 nan 8.270 nan 0.000 0.445 67 N N -0.055 118.772 118.700 0.211 0.000 2.142 67 N HA -0.068 4.672 4.740 0.000 0.000 0.186 67 N C 1.643 177.340 175.510 0.312 0.000 1.023 67 N CA 0.795 53.968 53.050 0.204 0.000 0.852 67 N CB -0.351 38.214 38.487 0.129 0.000 0.998 67 N HN 0.223 nan 8.380 nan 0.000 0.424 68 F N 1.248 121.294 119.950 0.160 0.000 2.146 68 F HA -0.014 4.514 4.527 0.000 0.000 0.298 68 F C 2.226 178.103 175.800 0.128 0.000 1.096 68 F CA 0.611 58.692 58.000 0.135 0.000 1.275 68 F CB -0.189 38.863 39.000 0.087 0.000 1.008 68 F HN -0.029 nan 8.300 nan 0.000 0.480 69 L N -1.721 119.688 121.223 0.309 0.000 2.093 69 L HA -0.227 4.113 4.340 0.000 0.000 0.208 69 L C 2.247 179.233 176.870 0.193 0.000 1.085 69 L CA 1.316 56.277 54.840 0.202 0.000 0.755 69 L CB -0.681 41.476 42.059 0.163 0.000 0.904 69 L HN 0.390 nan 8.230 nan 0.000 0.435 70 W N 1.268 122.591 121.300 0.039 0.000 2.381 70 W HA 0.049 4.709 4.660 0.000 0.000 0.301 70 W C 1.462 177.970 176.519 -0.018 0.000 1.205 70 W CA 0.560 57.909 57.345 0.007 0.000 1.285 70 W CB -0.059 29.401 29.460 -0.000 0.000 1.133 70 W HN -0.019 nan 8.180 nan 0.000 0.521 71 A N 1.557 124.402 122.820 0.041 0.000 2.462 71 A HA 0.051 4.372 4.320 0.000 0.000 0.243 71 A C 0.826 178.258 177.584 -0.253 0.000 1.076 71 A CA 0.605 52.483 52.037 -0.266 0.000 0.773 71 A CB 0.144 19.094 19.000 -0.083 0.000 1.010 71 A HN 0.399 nan 8.150 nan 0.000 0.493 72 D N 0.263 120.471 120.400 -0.321 0.000 2.338 72 D HA 0.169 4.809 4.640 0.000 0.000 0.208 72 D C -0.139 176.100 176.300 -0.101 0.000 0.997 72 D CA 1.096 54.985 54.000 -0.186 0.000 0.880 72 D CB 0.605 41.282 40.800 -0.205 0.000 0.980 72 D HN 0.250 nan 8.370 nan 0.000 0.509 73 V N 1.134 120.967 119.914 -0.134 0.000 2.760 73 V HA 0.344 4.464 4.120 0.000 0.000 0.309 73 V C -0.417 175.616 176.094 -0.102 0.000 1.077 73 V CA -0.855 61.417 62.300 -0.047 0.000 0.910 73 V CB 3.013 34.833 31.823 -0.004 0.000 1.008 73 V HN -0.292 nan 8.190 nan 0.000 0.424 74 V N 5.376 125.268 119.914 -0.037 0.000 2.444 74 V HA 0.535 4.655 4.120 0.000 0.000 0.294 74 V C -0.342 175.703 176.094 -0.081 0.000 1.022 74 V CA -0.358 61.825 62.300 -0.195 0.000 0.850 74 V CB 1.732 33.360 31.823 -0.324 0.000 0.992 74 V HN 0.682 nan 8.190 nan 0.000 0.426 75 I N 3.950 124.414 120.570 -0.176 0.000 2.354 75 I HA 0.370 4.540 4.170 0.000 0.000 0.292 75 I C -0.979 175.067 176.117 -0.118 0.000 0.989 75 I CA -0.282 61.008 61.300 -0.016 0.000 1.188 75 I CB 1.665 39.672 38.000 0.012 0.000 1.342 75 I HN 0.620 nan 8.210 nan 0.000 0.457 76 W N 6.157 127.530 121.300 0.122 0.000 2.295 76 W HA 0.423 5.083 4.660 0.000 0.000 0.333 76 W C 0.388 176.882 176.519 -0.041 0.000 0.990 76 W CA -0.378 57.005 57.345 0.063 0.000 1.453 76 W CB 0.621 30.182 29.460 0.167 0.000 1.263 76 W HN 0.407 nan 8.180 nan 0.000 0.380 80 G N 0.188 108.778 108.800 -0.351 0.000 2.329 80 G HA2 0.426 4.386 3.960 0.000 0.000 0.309 80 G HA3 0.426 4.386 3.960 0.000 0.000 0.309 80 G C -0.243 174.380 174.900 -0.461 0.000 1.110 80 G CA -0.296 44.361 45.100 -0.738 0.000 0.923 80 G HN 0.384 nan 8.290 nan 0.000 0.430 81 W N 2.003 123.037 121.300 -0.444 0.000 2.768 81 W HA 0.417 5.077 4.660 -0.000 0.000 0.302 81 W C 0.472 176.650 176.519 -0.567 0.000 1.080 81 W CA -0.162 56.969 57.345 -0.357 0.000 1.611 81 W CB -0.315 29.127 29.460 -0.030 0.000 1.179 81 W HN 0.497 nan 8.180 nan 0.000 0.512 85 A N 0.591 123.422 122.820 0.018 0.000 2.540 85 A HA 0.598 4.918 4.320 0.000 0.000 0.239 85 A C -1.979 175.551 177.584 -0.090 0.000 1.061 85 A CA -0.255 51.749 52.037 -0.054 0.000 0.758 85 A CB -0.578 18.453 19.000 0.051 0.000 0.991 85 A HN 0.369 nan 8.150 nan 0.000 0.502 86 P HA -0.036 nan 4.420 nan 0.000 0.269 86 P C 1.141 178.313 177.300 -0.214 0.000 1.215 86 P CA -0.268 62.484 63.100 -0.580 0.000 0.780 86 P CB 0.313 31.120 31.700 -1.489 0.000 0.898 87 W N 2.156 123.452 121.300 -0.005 0.000 2.341 87 W HA -0.205 4.455 4.660 0.000 0.000 0.283 87 W C 0.764 177.310 176.519 0.044 0.000 1.215 87 W CA 1.930 59.311 57.345 0.061 0.000 1.211 87 W CB -2.562 26.975 29.460 0.129 0.000 1.131 87 W HN 0.300 nan 8.180 nan 0.000 0.552 88 T N -0.150 113.857 114.554 -0.911 0.000 2.867 88 T HA -0.137 4.213 4.350 0.000 0.000 0.268 88 T C 1.971 176.540 174.700 -0.218 0.000 1.057 88 T CA 1.563 63.188 62.100 -0.792 0.000 1.136 88 T CB -0.885 67.447 68.868 -0.894 0.000 0.874 88 T HN 0.075 nan 8.240 nan 0.000 0.466 89 V N 1.416 121.217 119.914 -0.188 0.000 2.453 89 V HA -0.000 4.120 4.120 0.000 0.000 0.247 89 V C 2.725 178.868 176.094 0.082 0.000 1.048 89 V CA 1.520 63.823 62.300 0.004 0.000 1.049 89 V CB -0.509 31.311 31.823 -0.005 0.000 0.672 89 V HN 0.347 nan 8.190 nan 0.000 0.457 90 K N 1.126 121.555 120.400 0.048 0.000 2.148 90 K HA -0.151 4.169 4.320 0.000 0.000 0.204 90 K C 2.087 178.719 176.600 0.054 0.000 1.050 90 K CA 1.533 57.838 56.287 0.030 0.000 0.942 90 K CB -0.357 32.188 32.500 0.075 0.000 0.724 90 K HN 0.394 nan 8.250 nan 0.000 0.446 91 K N -1.056 119.435 120.400 0.153 0.000 2.097 91 K HA -0.183 4.137 4.320 0.000 0.000 0.205 91 K C 2.066 178.782 176.600 0.194 0.000 1.050 91 K CA 1.289 57.701 56.287 0.208 0.000 0.938 91 K CB -0.354 32.342 32.500 0.326 0.000 0.718 91 K HN 0.204 nan 8.250 nan 0.000 0.442 92 Y N 1.378 121.714 120.300 0.060 0.000 2.128 92 Y HA -0.229 4.321 4.550 0.000 0.000 0.284 92 Y C 1.766 177.572 175.900 -0.157 0.000 1.154 92 Y CA 1.833 59.864 58.100 -0.115 0.000 1.149 92 Y CB -0.065 38.310 38.460 -0.142 0.000 0.976 92 Y HN 0.022 nan 8.280 nan 0.000 0.505 93 I N -0.105 120.403 120.570 -0.103 0.000 2.202 93 I HA -0.292 3.878 4.170 0.000 0.000 0.242 93 I C 1.839 177.711 176.117 -0.409 0.000 1.091 93 I CA 1.567 62.522 61.300 -0.575 0.000 1.368 93 I CB -0.443 37.039 38.000 -0.864 0.000 1.058 93 I HN 0.195 nan 8.210 nan 0.000 0.410 94 D N 0.798 121.074 120.400 -0.207 0.000 2.178 94 D HA -0.170 4.470 4.640 0.000 0.000 0.201 94 D C 1.700 177.975 176.300 -0.041 0.000 0.980 94 D CA 1.194 55.131 54.000 -0.104 0.000 0.842 94 D CB -0.281 40.498 40.800 -0.035 0.000 0.948 94 D HN 0.327 nan 8.370 nan 0.000 0.472 95 D N -0.323 120.059 120.400 -0.030 0.000 2.110 95 D HA -0.044 4.596 4.640 0.000 0.000 0.202 95 D C 2.360 178.637 176.300 -0.039 0.000 0.975 95 D CA 0.431 54.441 54.000 0.017 0.000 0.839 95 D CB -0.246 40.638 40.800 0.141 0.000 0.996 95 D HN 0.033 nan 8.370 nan 0.000 0.464 96 V N 1.021 120.819 119.914 -0.192 0.000 2.283 96 V HA -0.186 3.934 4.120 0.000 0.000 0.243 96 V C 2.276 178.379 176.094 0.015 0.000 1.039 96 V CA 1.140 63.319 62.300 -0.202 0.000 1.016 96 V CB -0.542 30.949 31.823 -0.554 0.000 0.650 96 V HN 0.027 nan 8.190 nan 0.000 0.449 97 F N 1.277 121.074 119.950 -0.254 0.000 2.126 97 F HA -0.174 4.353 4.527 -0.000 0.000 0.299 97 F C 2.656 178.465 175.800 0.015 0.000 1.096 97 F CA 1.855 59.751 58.000 -0.172 0.000 1.255 97 F CB -1.673 37.193 39.000 -0.223 0.000 0.997 97 F HN 0.135 nan 8.300 nan 0.000 0.479 98 T N -0.934 113.736 114.554 0.194 0.000 2.821 98 T HA -0.202 4.148 4.350 0.000 0.000 0.267 98 T C 1.791 176.610 174.700 0.199 0.000 1.046 98 T CA 1.497 63.717 62.100 0.200 0.000 1.139 98 T CB -0.234 68.692 68.868 0.097 0.000 0.871 98 T HN 0.111 nan 8.240 nan 0.000 0.454 99 E N 1.459 121.727 120.200 0.115 0.000 2.153 99 E HA -0.028 4.322 4.350 0.000 0.000 0.194 99 E C 2.136 178.779 176.600 0.072 0.000 0.988 99 E CA 1.203 57.648 56.400 0.075 0.000 0.811 99 E CB -0.840 28.880 29.700 0.033 0.000 0.746 99 E HN 0.466 nan 8.360 nan 0.000 0.466 100 G N -0.613 108.243 108.800 0.094 0.000 2.776 100 G HA2 -0.194 3.766 3.960 0.000 0.000 0.209 100 G HA3 -0.194 3.766 3.960 0.000 0.000 0.209 100 G C 0.157 175.080 174.900 0.039 0.000 1.145 100 G CA 0.061 45.197 45.100 0.060 0.000 0.791 100 G HN 0.450 nan 8.290 nan 0.000 0.530 101 H N -0.279 118.712 119.070 -0.131 0.000 2.975 101 H HA 0.340 4.896 4.556 -0.000 0.000 0.303 101 H C 1.438 176.550 175.328 -0.359 0.000 1.023 101 H CA 0.327 56.014 56.048 -0.603 0.000 1.473 101 H CB 0.154 29.697 29.762 -0.365 0.000 1.498 101 H HN 0.199 nan 8.280 nan 0.000 0.549 102 G N 3.189 111.738 108.800 -0.418 0.000 2.218 102 G HA2 -0.322 3.638 3.960 0.000 0.000 0.216 102 G HA3 -0.322 3.638 3.960 0.000 0.000 0.216 102 G C 0.871 175.669 174.900 -0.169 0.000 0.994 102 G CA 0.578 45.479 45.100 -0.332 0.000 0.637 102 G HN 0.753 nan 8.290 nan 0.000 0.505 103 T N -2.701 111.781 114.554 -0.119 0.000 3.168 103 T HA 0.397 4.747 4.350 0.000 0.000 0.261 103 T C 2.113 176.806 174.700 -0.013 0.000 0.931 103 T CA 0.738 62.808 62.100 -0.049 0.000 0.949 103 T CB -0.169 68.685 68.868 -0.022 0.000 1.229 103 T HN 0.253 nan 8.240 nan 0.000 0.504 104 L N 0.087 121.308 121.223 -0.002 0.000 2.298 104 L HA 0.431 4.771 4.340 0.000 0.000 0.209 104 L C 0.418 177.375 176.870 0.145 0.000 1.084 104 L CA 0.091 54.956 54.840 0.043 0.000 0.816 104 L CB 0.090 42.132 42.059 -0.029 0.000 0.967 104 L HN 0.532 nan 8.230 nan 0.000 0.460 105 Y N -4.079 116.232 120.300 0.018 0.000 2.558 105 Y HA 0.674 5.224 4.550 -0.000 0.000 0.333 105 Y C 0.131 176.112 175.900 0.135 0.000 1.125 105 Y CA -0.945 57.181 58.100 0.043 0.000 1.039 105 Y CB 1.083 39.601 38.460 0.098 0.000 1.331 105 Y HN -0.182 nan 8.280 nan 0.000 0.456 106 A N 2.028 124.864 122.820 0.028 0.000 1.956 106 A HA 0.531 4.851 4.320 0.000 0.000 0.212 106 A C 0.846 178.519 177.584 0.148 0.000 1.188 106 A CA 1.482 53.523 52.037 0.006 0.000 0.675 106 A CB -0.627 18.372 19.000 -0.000 0.000 0.845 106 A HN 1.599 nan 8.150 nan 0.000 0.455 107 S N -2.658 113.181 115.700 0.231 0.000 2.872 107 S HA 0.447 4.917 4.470 0.000 0.000 0.289 107 S C -1.485 173.170 174.600 0.092 0.000 1.245 107 S CA 0.035 58.389 58.200 0.257 0.000 1.270 107 S CB -0.012 63.275 63.200 0.145 0.000 1.344 107 S HN 0.497 nan 8.310 nan 0.000 0.438 118 K N 0.996 121.405 120.400 0.015 0.000 2.166 118 K HA 0.211 4.531 4.320 0.000 0.000 0.245 118 K C -0.693 175.943 176.600 0.061 0.000 0.967 118 K CA -0.651 55.668 56.287 0.054 0.000 0.863 118 K CB 0.790 33.326 32.500 0.060 0.000 1.107 118 K HN 0.094 nan 8.250 nan 0.000 0.436 119 Y N 0.364 120.666 120.300 0.003 0.000 2.895 119 Y HA -0.005 4.545 4.550 -0.000 0.000 0.334 119 Y C 1.194 177.082 175.900 -0.020 0.000 1.261 119 Y CA 2.217 60.326 58.100 0.015 0.000 1.560 119 Y CB 0.060 38.555 38.460 0.057 0.000 1.253 119 Y HN 0.932 nan 8.280 nan 0.000 0.582 120 G N 2.837 111.162 108.800 -0.792 0.000 2.141 120 G HA2 -0.293 3.667 3.960 0.000 0.000 0.231 120 G HA3 -0.293 3.667 3.960 0.000 0.000 0.231 120 G C 0.522 175.123 174.900 -0.499 0.000 0.984 120 G CA 0.531 45.196 45.100 -0.726 0.000 0.660 120 G HN 1.386 nan 8.290 nan 0.000 0.525 121 S N -0.849 114.617 115.700 -0.390 0.000 2.568 121 S HA 0.509 4.979 4.470 0.000 0.000 0.232 121 S C 1.532 175.987 174.600 -0.241 0.000 0.975 121 S CA 0.899 58.955 58.200 -0.240 0.000 0.949 121 S CB 1.004 64.129 63.200 -0.126 0.000 0.829 121 S HN 1.409 nan 8.310 nan 0.000 0.479 122 G N 0.922 109.500 108.800 -0.371 0.000 3.523 122 G HA2 0.519 4.480 3.960 0.000 0.000 0.270 122 G HA3 0.519 4.480 3.960 0.000 0.000 0.270 122 G C 0.548 175.349 174.900 -0.165 0.000 1.134 122 G CA -0.176 44.785 45.100 -0.231 0.000 0.825 122 G HN 0.606 nan 8.290 nan 0.000 0.534 123 G N -0.570 108.113 108.800 -0.194 0.000 2.569 123 G HA2 0.400 4.360 3.960 0.000 0.000 0.249 123 G HA3 0.400 4.360 3.960 0.000 0.000 0.249 123 G C 0.592 175.485 174.900 -0.013 0.000 1.216 123 G CA -0.504 44.555 45.100 -0.068 0.000 0.845 123 G HN 0.215 nan 8.290 nan 0.000 0.568 124 L N 0.492 121.731 121.223 0.027 0.000 2.781 124 L HA 0.137 4.477 4.340 0.000 0.000 0.245 124 L C 1.406 178.290 176.870 0.023 0.000 1.118 124 L CA 0.068 54.917 54.840 0.015 0.000 0.918 124 L CB 0.745 42.809 42.059 0.010 0.000 1.246 124 L HN 0.456 nan 8.230 nan 0.000 0.526 125 V N -1.847 118.089 119.914 0.037 0.000 2.955 125 V HA 0.203 4.323 4.120 0.000 0.000 0.379 125 V C 0.435 176.561 176.094 0.054 0.000 1.288 125 V CA -0.744 61.587 62.300 0.051 0.000 1.358 125 V CB -0.914 30.959 31.823 0.082 0.000 1.406 125 V HN 0.425 nan 8.190 nan 0.000 0.569 126 Q N 0.598 120.419 119.800 0.035 0.000 2.428 126 Q HA 0.497 4.837 4.340 0.000 0.000 0.276 126 Q C 1.179 177.201 176.000 0.037 0.000 1.059 126 Q CA 0.794 56.619 55.803 0.037 0.000 0.923 126 Q CB 0.422 29.170 28.738 0.018 0.000 1.283 126 Q HN 1.019 nan 8.270 nan 0.000 0.447 127 G N 0.438 109.262 108.800 0.040 0.000 2.284 127 G HA2 -0.206 3.754 3.960 0.000 0.000 0.230 127 G HA3 -0.206 3.754 3.960 0.000 0.000 0.230 127 G C -0.177 174.745 174.900 0.036 0.000 1.021 127 G CA 0.097 45.213 45.100 0.027 0.000 0.619 127 G HN 0.531 nan 8.290 nan 0.000 0.510 128 K N 1.210 121.648 120.400 0.063 0.000 2.118 128 K HA 0.661 4.981 4.320 0.000 0.000 0.264 128 K C 0.389 177.067 176.600 0.131 0.000 1.000 128 K CA -0.035 56.299 56.287 0.079 0.000 0.929 128 K CB 1.329 33.891 32.500 0.103 0.000 1.021 128 K HN 0.474 nan 8.250 nan 0.000 0.463 129 K N 0.870 121.349 120.400 0.132 0.000 2.350 129 K HA 0.480 4.800 4.320 0.000 0.000 0.241 129 K C -0.715 176.050 176.600 0.275 0.000 0.994 129 K CA -0.887 55.498 56.287 0.163 0.000 0.839 129 K CB 1.809 34.349 32.500 0.067 0.000 1.244 129 K HN 0.603 nan 8.250 nan 0.000 0.443 133 S N 3.580 119.288 115.700 0.013 0.000 2.669 133 S HA 0.812 5.282 4.470 0.000 0.000 0.315 133 S C -0.927 173.595 174.600 -0.130 0.000 1.106 133 S CA -0.396 57.786 58.200 -0.031 0.000 1.107 133 S CB 0.443 63.604 63.200 -0.065 0.000 0.990 133 S HN 0.468 nan 8.310 nan 0.000 0.471 134 L N 3.609 124.721 121.223 -0.184 0.000 2.333 134 L HA 0.754 5.094 4.340 0.000 0.000 0.269 134 L C 0.070 176.887 176.870 -0.088 0.000 1.010 134 L CA -0.939 53.814 54.840 -0.146 0.000 0.818 134 L CB 2.321 44.262 42.059 -0.197 0.000 1.306 134 L HN 0.647 nan 8.230 nan 0.000 0.430 135 T N -2.895 111.682 114.554 0.038 0.000 2.841 135 T HA 0.645 4.995 4.350 0.000 0.000 0.285 135 T C -1.378 173.440 174.700 0.196 0.000 0.991 135 T CA -0.525 61.585 62.100 0.017 0.000 0.966 135 T CB 0.951 69.789 68.868 -0.050 0.000 0.962 135 T HN 0.434 nan 8.240 nan 0.000 0.438 136 W N 1.927 123.171 121.300 -0.094 0.000 3.033 136 W HA 0.522 5.182 4.660 0.000 0.000 0.336 136 W C 0.781 177.299 176.519 -0.000 0.000 1.173 136 W CA -1.080 56.273 57.345 0.012 0.000 1.185 136 W CB 2.017 31.551 29.460 0.123 0.000 1.425 136 W HN 0.751 nan 8.180 nan 0.000 0.536 137 N N 1.243 120.068 118.700 0.209 0.000 2.313 137 N HA 0.183 4.923 4.740 0.000 0.000 0.207 137 N C -0.600 175.020 175.510 0.184 0.000 1.141 137 N CA 0.183 53.299 53.050 0.111 0.000 0.830 137 N CB 0.176 38.651 38.487 -0.019 0.000 1.008 137 N HN 0.355 nan 8.380 nan 0.000 0.481 138 A N 1.573 124.622 122.820 0.382 0.000 2.337 138 A HA 0.636 4.957 4.320 0.000 0.000 0.329 138 A C -2.496 175.259 177.584 0.285 0.000 1.146 138 A CA -1.544 50.703 52.037 0.350 0.000 0.800 138 A CB 1.560 20.897 19.000 0.562 0.000 1.220 138 A HN 0.186 nan 8.150 nan 0.000 0.472 142 A N 0.847 123.734 122.820 0.111 0.000 2.015 142 A HA 0.119 4.439 4.320 0.000 0.000 0.219 142 A C 1.550 179.218 177.584 0.139 0.000 1.163 142 A CA 1.164 53.224 52.037 0.039 0.000 0.646 142 A CB -0.698 18.272 19.000 -0.049 0.000 0.806 142 A HN 0.254 nan 8.150 nan 0.000 0.448 143 F N 0.492 120.594 119.950 0.254 0.000 2.446 143 F HA 0.066 4.593 4.527 0.000 0.000 0.292 143 F C 1.790 177.652 175.800 0.104 0.000 1.096 143 F CA 1.118 59.218 58.000 0.168 0.000 1.438 143 F CB -0.261 38.680 39.000 -0.098 0.000 1.107 143 F HN 0.183 nan 8.300 nan 0.000 0.546 144 T N -2.172 112.528 114.554 0.245 0.000 2.897 144 T HA 0.418 4.768 4.350 0.000 0.000 0.278 144 T C -0.505 174.261 174.700 0.110 0.000 0.981 144 T CA -0.713 61.474 62.100 0.145 0.000 0.973 144 T CB 1.582 70.511 68.868 0.103 0.000 1.092 144 T HN 0.025 nan 8.240 nan 0.000 0.543 145 E N 0.303 120.549 120.200 0.077 0.000 7.199 145 E HA -0.149 4.201 4.350 0.000 0.000 0.263 145 E C 0.435 177.062 176.600 0.045 0.000 1.009 145 E CA 0.367 56.798 56.400 0.052 0.000 1.473 145 E CB -0.516 29.210 29.700 0.042 0.000 0.927 145 E HN 0.990 nan 8.360 nan 0.000 0.276 146 K N 2.530 122.951 120.400 0.035 0.000 2.173 146 K HA -0.250 4.070 4.320 0.000 0.000 0.207 146 K C 1.358 177.941 176.600 -0.028 0.000 1.046 146 K CA 2.364 58.664 56.287 0.022 0.000 0.929 146 K CB -0.001 32.513 32.500 0.024 0.000 0.720 146 K HN 0.499 nan 8.250 nan 0.000 0.453 147 D N -0.522 119.862 120.400 -0.026 0.000 2.317 147 D HA -0.099 4.541 4.640 0.000 0.000 0.211 147 D C 0.558 176.818 176.300 -0.068 0.000 0.966 147 D CA 0.473 54.442 54.000 -0.051 0.000 0.876 147 D CB 0.180 40.963 40.800 -0.028 0.000 0.927 147 D HN 0.234 nan 8.370 nan 0.000 0.519 148 Q N -0.989 118.782 119.800 -0.048 0.000 2.222 148 Q HA 0.130 4.470 4.340 0.000 0.000 0.211 148 Q C 0.509 176.454 176.000 -0.092 0.000 1.013 148 Q CA -0.875 54.901 55.803 -0.045 0.000 0.993 148 Q CB 0.408 29.139 28.738 -0.011 0.000 1.151 148 Q HN 0.090 nan 8.270 nan 0.000 0.544 149 F N 0.786 120.547 119.950 -0.315 0.000 2.053 149 F HA -0.266 4.262 4.527 0.000 0.000 0.295 149 F C 0.507 176.015 175.800 -0.486 0.000 1.102 149 F CA 1.600 59.305 58.000 -0.493 0.000 1.225 149 F CB -0.168 38.363 39.000 -0.782 0.000 0.961 149 F HN 0.352 nan 8.300 nan 0.000 0.495 150 F N -0.787 119.097 119.950 -0.110 0.000 2.382 150 F HA 0.203 4.730 4.527 0.000 0.000 0.331 150 F C 0.998 176.795 175.800 -0.006 0.000 1.121 150 F CA -0.499 57.445 58.000 -0.094 0.000 1.183 150 F CB -0.024 38.921 39.000 -0.091 0.000 1.207 150 F HN -0.132 nan 8.300 nan 0.000 0.555 151 H N 0.870 119.985 119.070 0.075 0.000 2.933 151 H HA 0.259 4.815 4.556 0.000 0.000 0.306 151 H C 1.425 176.794 175.328 0.068 0.000 1.142 151 H CA 0.020 56.091 56.048 0.038 0.000 1.193 151 H CB -0.754 29.017 29.762 0.016 0.000 1.330 151 H HN 0.844 nan 8.280 nan 0.000 0.585 152 G N 0.126 109.039 108.800 0.188 0.000 2.166 152 G HA2 -0.365 3.595 3.960 0.000 0.000 0.260 152 G HA3 -0.365 3.595 3.960 0.000 0.000 0.260 152 G C 1.370 176.358 174.900 0.146 0.000 0.986 152 G CA 0.721 45.912 45.100 0.151 0.000 0.683 152 G HN 0.588 nan 8.290 nan 0.000 0.527 153 V N -1.819 118.197 119.914 0.169 0.000 3.305 153 V HA 0.469 4.589 4.120 0.000 0.000 0.269 153 V C 1.721 177.875 176.094 0.100 0.000 1.157 153 V CA 1.060 63.430 62.300 0.117 0.000 1.157 153 V CB -0.942 30.942 31.823 0.101 0.000 0.772 153 V HN 2.382 nan 8.190 nan 0.000 0.498 154 G N -0.517 108.366 108.800 0.138 0.000 2.829 154 G HA2 -0.166 3.794 3.960 0.000 0.000 0.628 154 G HA3 -0.166 3.794 3.960 0.000 0.000 0.628 154 G C 0.085 175.007 174.900 0.036 0.000 1.412 154 G CA -0.343 44.814 45.100 0.095 0.000 0.864 154 G HN 0.646 nan 8.290 nan 0.000 0.544 155 V N 0.314 120.096 119.914 -0.220 0.000 2.295 155 V HA -0.142 3.979 4.120 0.000 0.000 0.246 155 V C 2.556 178.606 176.094 -0.073 0.000 1.049 155 V CA 2.783 64.788 62.300 -0.492 0.000 1.024 155 V CB -0.552 30.818 31.823 -0.756 0.000 0.648 155 V HN 0.755 nan 8.190 nan 0.000 0.447 156 D N 0.428 120.833 120.400 0.008 0.000 2.264 156 D HA -0.085 4.555 4.640 0.000 0.000 0.208 156 D C 2.132 178.549 176.300 0.194 0.000 0.966 156 D CA 1.434 55.553 54.000 0.198 0.000 0.864 156 D CB -0.254 40.591 40.800 0.076 0.000 0.933 156 D HN 0.514 nan 8.370 nan 0.000 0.499 157 G N 0.764 109.623 108.800 0.097 0.000 2.394 157 G HA2 -0.169 3.791 3.960 0.000 0.000 0.215 157 G HA3 -0.169 3.791 3.960 0.000 0.000 0.215 157 G C 1.858 176.805 174.900 0.078 0.000 1.165 157 G CA 0.305 45.456 45.100 0.085 0.000 0.784 157 G HN 0.212 nan 8.290 nan 0.000 0.535 158 V N -0.287 119.644 119.914 0.029 0.000 2.490 158 V HA -0.124 3.997 4.120 0.000 0.000 0.250 158 V C 1.932 177.960 176.094 -0.110 0.000 1.061 158 V CA 1.165 63.414 62.300 -0.086 0.000 1.064 158 V CB -0.555 31.117 31.823 -0.251 0.000 0.670 158 V HN 0.458 nan 8.190 nan 0.000 0.461 159 Y N -0.765 119.577 120.300 0.070 0.000 2.495 159 Y HA 0.204 4.754 4.550 0.000 0.000 0.293 159 Y C 1.769 177.826 175.900 0.262 0.000 1.186 159 Y CA -0.262 57.906 58.100 0.113 0.000 1.266 159 Y CB 0.064 38.501 38.460 -0.038 0.000 1.101 159 Y HN 0.092 nan 8.280 nan 0.000 0.517 160 L N 2.690 124.103 121.223 0.317 0.000 1.997 160 L HA -0.181 4.159 4.340 0.000 0.000 0.216 160 L C -0.571 176.452 176.870 0.255 0.000 1.074 160 L CA 2.387 57.404 54.840 0.294 0.000 0.763 160 L CB -1.605 40.547 42.059 0.156 0.000 0.890 160 L HN 0.135 nan 8.230 nan 0.000 0.434 161 P HA -0.254 nan 4.420 nan 0.000 0.216 161 P C 1.909 179.265 177.300 0.093 0.000 1.150 161 P CA 1.575 64.740 63.100 0.108 0.000 0.837 161 P CB -0.386 31.350 31.700 0.061 0.000 0.786 162 F N 0.118 120.071 119.950 0.003 0.000 2.146 162 F HA -0.152 4.375 4.527 0.000 0.000 0.298 162 F C 2.543 178.282 175.800 -0.101 0.000 1.096 162 F CA 1.611 59.551 58.000 -0.100 0.000 1.275 162 F CB -0.672 38.300 39.000 -0.048 0.000 1.008 162 F HN -0.063 nan 8.300 nan 0.000 0.480 163 H N -0.285 118.952 119.070 0.278 0.000 2.321 163 H HA -0.124 4.432 4.556 0.000 0.000 0.300 163 H C 2.077 177.461 175.328 0.093 0.000 1.087 163 H CA 1.599 57.805 56.048 0.262 0.000 1.319 163 H CB 0.038 30.006 29.762 0.344 0.000 1.379 163 H HN -0.056 nan 8.280 nan 0.000 0.501 164 K N 0.465 121.001 120.400 0.227 0.000 2.147 164 K HA -0.009 4.311 4.320 0.000 0.000 0.205 164 K C 2.261 178.914 176.600 0.088 0.000 1.049 164 K CA 0.897 57.283 56.287 0.164 0.000 0.936 164 K CB -0.382 32.219 32.500 0.169 0.000 0.722 164 K HN 0.306 nan 8.250 nan 0.000 0.446 165 A N 1.670 124.462 122.820 -0.047 0.000 1.902 165 A HA -0.195 4.125 4.320 0.000 0.000 0.217 165 A C 1.926 179.554 177.584 0.073 0.000 1.181 165 A CA 1.877 53.869 52.037 -0.075 0.000 0.623 165 A CB -0.582 18.229 19.000 -0.316 0.000 0.818 165 A HN 0.359 nan 8.150 nan 0.000 0.443 166 N N -0.307 118.334 118.700 -0.098 0.000 2.216 166 N HA -0.094 4.646 4.740 0.000 0.000 0.183 166 N C 1.852 177.332 175.510 -0.051 0.000 1.017 166 N CA 1.359 54.318 53.050 -0.152 0.000 0.861 166 N CB -0.247 37.745 38.487 -0.826 0.000 0.986 166 N HN 0.613 nan 8.380 nan 0.000 0.428 167 Q N -0.740 119.084 119.800 0.039 0.000 2.291 167 Q HA -0.052 4.288 4.340 0.000 0.000 0.205 167 Q C 1.191 177.253 176.000 0.103 0.000 0.970 167 Q CA 0.560 56.451 55.803 0.148 0.000 0.876 167 Q CB -0.099 28.761 28.738 0.203 0.000 0.935 167 Q HN 0.403 nan 8.270 nan 0.000 0.455 168 F N 0.437 120.347 119.950 -0.066 0.000 2.293 168 F HA -0.144 4.383 4.527 0.000 0.000 0.300 168 F C 1.264 176.979 175.800 -0.143 0.000 1.086 168 F CA 0.767 58.683 58.000 -0.141 0.000 1.375 168 F CB 0.288 39.169 39.000 -0.199 0.000 1.045 168 F HN 0.027 nan 8.300 nan 0.000 0.516 169 L N 0.123 121.385 121.223 0.065 0.000 2.554 169 L HA 0.325 4.665 4.340 0.000 0.000 0.226 169 L C 1.136 178.010 176.870 0.008 0.000 1.137 169 L CA 0.840 55.687 54.840 0.011 0.000 0.863 169 L CB -0.868 41.122 42.059 -0.115 0.000 0.985 169 L HN 0.309 nan 8.230 nan 0.000 0.451 173 P HA 0.395 nan 4.420 nan 0.000 0.277 173 P C -0.435 176.694 177.300 -0.284 0.000 1.240 173 P CA -0.494 62.236 63.100 -0.616 0.000 0.798 173 P CB 1.277 32.780 31.700 -0.328 0.000 0.979 174 L N 2.340 123.416 121.223 -0.246 0.000 2.303 174 L HA 0.498 4.838 4.340 0.000 0.000 0.266 174 L C -2.135 174.721 176.870 -0.024 0.000 1.011 174 L CA -2.623 52.147 54.840 -0.117 0.000 0.818 174 L CB 1.521 43.527 42.059 -0.088 0.000 1.326 174 L HN 0.202 nan 8.230 nan 0.000 0.435 175 P HA 0.013 nan 4.420 nan 0.000 0.261 175 P C -0.732 176.731 177.300 0.272 0.000 1.183 175 P CA 0.178 63.340 63.100 0.104 0.000 0.761 175 P CB 0.287 32.022 31.700 0.060 0.000 0.785 176 T N 3.767 118.426 114.554 0.175 0.000 2.919 176 T HA 0.264 4.614 4.350 0.000 0.000 0.302 176 T C -0.277 174.422 174.700 -0.001 0.000 1.031 176 T CA 0.321 62.479 62.100 0.096 0.000 1.127 176 T CB -0.039 68.820 68.868 -0.016 0.000 0.952 176 T HN 0.191 nan 8.240 nan 0.000 0.540 177 F N 3.722 123.494 119.950 -0.297 0.000 2.495 177 F HA 0.766 5.293 4.527 0.000 0.000 0.327 177 F C -0.822 174.755 175.800 -0.371 0.000 1.103 177 F CA -1.194 56.499 58.000 -0.511 0.000 0.949 177 F CB 0.879 39.446 39.000 -0.722 0.000 1.142 177 F HN 0.488 nan 8.300 nan 0.000 0.457 178 I N 4.860 124.665 120.570 -1.276 0.000 2.656 178 I HA 0.707 4.877 4.170 0.000 0.000 0.292 178 I C -1.623 173.903 176.117 -0.984 0.000 1.144 178 I CA -0.711 60.041 61.300 -0.913 0.000 1.038 178 I CB 1.837 39.437 38.000 -0.668 0.000 1.244 178 I HN 0.793 nan 8.210 nan 0.000 0.420 179 A N 5.606 128.037 122.820 -0.649 0.000 2.271 179 A HA 0.656 4.976 4.320 0.000 0.000 0.317 179 A C -1.017 176.314 177.584 -0.422 0.000 1.245 179 A CA -0.522 51.142 52.037 -0.622 0.000 0.857 179 A CB 0.396 18.947 19.000 -0.747 0.000 1.175 179 A HN 0.819 nan 8.150 nan 0.000 0.512 180 N N 1.043 119.571 118.700 -0.287 0.000 2.472 180 N HA 0.375 5.115 4.740 0.000 0.000 0.289 180 N C -0.590 174.926 175.510 0.010 0.000 1.156 180 N CA -0.502 52.512 53.050 -0.060 0.000 0.940 180 N CB 0.768 39.263 38.487 0.013 0.000 1.200 180 N HN 0.628 nan 8.380 nan 0.000 0.511 181 D N 0.348 120.807 120.400 0.098 0.000 2.706 181 D HA -0.134 4.506 4.640 0.000 0.000 0.230 181 D C 0.946 177.310 176.300 0.107 0.000 1.184 181 D CA 0.359 54.423 54.000 0.106 0.000 0.628 181 D CB -0.387 40.479 40.800 0.110 0.000 1.019 181 D HN 0.430 nan 8.370 nan 0.000 0.415 182 V N -2.553 117.387 119.914 0.043 0.000 3.241 182 V HA -0.112 4.008 4.120 0.000 0.000 0.269 182 V C 2.051 178.207 176.094 0.104 0.000 1.151 182 V CA 0.886 63.225 62.300 0.065 0.000 1.158 182 V CB -0.267 31.512 31.823 -0.073 0.000 0.764 182 V HN 0.377 nan 8.190 nan 0.000 0.508 183 I N -1.009 119.602 120.570 0.068 0.000 2.729 183 I HA 0.123 4.293 4.170 0.000 0.000 0.256 183 I C 1.700 177.847 176.117 0.051 0.000 1.115 183 I CA 0.442 61.770 61.300 0.047 0.000 1.446 183 I CB 0.042 38.049 38.000 0.011 0.000 1.176 183 I HN 0.188 nan 8.210 nan 0.000 0.446 187 D N 0.996 121.421 120.400 0.042 0.000 2.492 187 D HA 0.301 4.941 4.640 0.000 0.000 0.229 187 D C -1.858 174.250 176.300 -0.321 0.000 1.345 187 D CA 0.012 53.864 54.000 -0.246 0.000 0.912 187 D CB 0.807 41.338 40.800 -0.448 0.000 1.526 187 D HN 0.110 nan 8.370 nan 0.000 0.505 188 V N 4.087 123.981 119.914 -0.034 0.000 2.447 188 V HA 0.449 4.569 4.120 0.000 0.000 0.292 188 V C -1.566 174.546 176.094 0.030 0.000 1.021 188 V CA -1.179 61.153 62.300 0.053 0.000 0.850 188 V CB 1.699 33.624 31.823 0.170 0.000 1.005 188 V HN 0.405 nan 8.190 nan 0.000 0.426 189 P HA 0.108 nan 4.420 nan 0.000 0.275 189 P C 0.899 178.171 177.300 -0.047 0.000 1.271 189 P CA 0.280 63.389 63.100 0.013 0.000 0.861 189 P CB 0.279 31.983 31.700 0.007 0.000 1.071 190 R N -2.718 117.772 120.500 -0.017 0.000 1.187 190 R HA -0.260 4.080 4.340 0.000 0.000 0.020 190 R C 1.826 178.171 176.300 0.075 0.000 0.960 190 R CA 1.330 57.398 56.100 -0.053 0.000 1.987 190 R CB -1.893 28.260 30.300 -0.245 0.000 0.137 190 R HN 0.422 nan 8.270 nan 0.000 0.732 191 Y N 1.524 121.907 120.300 0.139 0.000 2.293 191 Y HA -0.009 4.541 4.550 0.000 0.000 0.291 191 Y C 2.586 178.619 175.900 0.223 0.000 1.137 191 Y CA 1.925 60.156 58.100 0.218 0.000 1.202 191 Y CB -0.571 37.989 38.460 0.166 0.000 0.990 191 Y HN 0.315 nan 8.280 nan 0.000 0.537 192 T N -0.514 114.206 114.554 0.275 0.000 2.737 192 T HA -0.166 4.185 4.350 0.000 0.000 0.265 192 T C 1.806 176.594 174.700 0.146 0.000 1.038 192 T CA 1.677 63.895 62.100 0.195 0.000 1.144 192 T CB -0.107 68.837 68.868 0.127 0.000 0.866 192 T HN 0.169 nan 8.240 nan 0.000 0.434 193 E N 1.339 121.609 120.200 0.117 0.000 2.107 193 E HA -0.068 4.282 4.350 0.000 0.000 0.191 193 E C 2.065 178.733 176.600 0.113 0.000 0.982 193 E CA 1.222 57.672 56.400 0.084 0.000 0.809 193 E CB -0.164 29.572 29.700 0.060 0.000 0.756 193 E HN 0.522 nan 8.360 nan 0.000 0.459 194 E N -0.912 119.406 120.200 0.197 0.000 2.110 194 E HA -0.193 4.157 4.350 0.000 0.000 0.193 194 E C 1.811 178.546 176.600 0.225 0.000 0.988 194 E CA 1.037 57.610 56.400 0.289 0.000 0.804 194 E CB -0.265 29.710 29.700 0.459 0.000 0.745 194 E HN 0.461 nan 8.360 nan 0.000 0.458 195 Y N 1.108 121.282 120.300 -0.210 0.000 2.220 195 Y HA -0.170 4.380 4.550 0.000 0.000 0.291 195 Y C 2.617 178.336 175.900 -0.302 0.000 1.129 195 Y CA 1.107 58.711 58.100 -0.826 0.000 1.161 195 Y CB 0.181 38.151 38.460 -0.817 0.000 0.997 195 Y HN -0.140 nan 8.280 nan 0.000 0.522 196 R N 1.090 121.485 120.500 -0.176 0.000 2.091 196 R HA -0.221 4.119 4.340 0.000 0.000 0.238 196 R C 2.379 178.617 176.300 -0.104 0.000 1.136 196 R CA 1.958 57.943 56.100 -0.191 0.000 0.959 196 R CB -0.252 30.000 30.300 -0.079 0.000 0.856 196 R HN 0.274 nan 8.270 nan 0.000 0.437 197 K N -0.779 119.611 120.400 -0.016 0.000 2.057 197 K HA -0.243 4.078 4.320 0.000 0.000 0.207 197 K C 2.028 178.652 176.600 0.040 0.000 1.049 197 K CA 1.936 58.239 56.287 0.027 0.000 0.931 197 K CB -0.242 32.303 32.500 0.076 0.000 0.714 197 K HN 0.306 nan 8.250 nan 0.000 0.440 198 H N 0.613 119.666 119.070 -0.028 0.000 2.321 198 H HA -0.081 4.475 4.556 0.000 0.000 0.300 198 H C 1.900 177.207 175.328 -0.035 0.000 1.087 198 H CA 2.162 58.221 56.048 0.018 0.000 1.319 198 H CB -0.116 29.694 29.762 0.080 0.000 1.379 198 H HN 0.125 nan 8.280 nan 0.000 0.501 199 L N -0.691 120.510 121.223 -0.036 0.000 2.017 199 L HA -0.169 4.171 4.340 0.000 0.000 0.208 199 L C 2.577 179.489 176.870 0.070 0.000 1.073 199 L CA 1.126 55.986 54.840 0.033 0.000 0.745 199 L CB -0.522 41.427 42.059 -0.183 0.000 0.894 199 L HN 0.209 nan 8.230 nan 0.000 0.432 200 V N -0.335 119.574 119.914 -0.008 0.000 2.255 200 V HA -0.260 3.860 4.120 0.000 0.000 0.247 200 V C 2.522 178.599 176.094 -0.029 0.000 1.051 200 V CA 1.722 64.024 62.300 0.004 0.000 1.018 200 V CB -0.534 31.280 31.823 -0.014 0.000 0.641 200 V HN 0.435 nan 8.190 nan 0.000 0.445 201 E N -0.389 119.766 120.200 -0.075 0.000 2.265 201 E HA -0.137 4.213 4.350 0.000 0.000 0.196 201 E C 2.052 178.540 176.600 -0.186 0.000 0.996 201 E CA 1.014 57.348 56.400 -0.110 0.000 0.832 201 E CB -0.109 29.525 29.700 -0.110 0.000 0.756 201 E HN 0.477 nan 8.360 nan 0.000 0.491 202 I N -1.018 119.381 120.570 -0.285 0.000 2.556 202 I HA -0.059 4.111 4.170 0.000 0.000 0.251 202 I C 1.478 177.256 176.117 -0.566 0.000 1.105 202 I CA 0.756 61.741 61.300 -0.525 0.000 1.436 202 I CB -0.653 36.831 38.000 -0.861 0.000 1.139 202 I HN -0.032 nan 8.210 nan 0.000 0.438 203 F N 0.808 120.715 119.950 -0.071 0.000 2.695 203 F HA 0.396 4.923 4.527 0.000 0.000 0.303 203 F C 1.398 177.265 175.800 0.112 0.000 1.091 203 F CA -0.338 57.662 58.000 0.001 0.000 1.300 203 F CB -0.270 38.700 39.000 -0.050 0.000 1.071 203 F HN -0.094 nan 8.300 nan 0.000 0.578 204 G N 0.000 108.885 108.800 0.141 0.000 5.446 204 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 204 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 204 G CA 0.000 45.149 45.100 0.082 0.000 0.502 204 G HN 0.000 nan 8.290 nan 0.000 0.925