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 1ie4_1_A DATA FIRST_RESID 8 DATA SEQUENCE SKCPLMVKVL DAVRGSPAVD VAVKVFKKTA DGSWEPFASG KTAESGELHG DATA SEQUENCE LTTDEKFTEG VYRVELDTKS YWKALGISPF HEYAEVVFTA NDSGHRHYTI DATA SEQUENCE AALLSPYSYS TTAVVSNPQN 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.616 174.600 0.027 0.000 1.055 8 S CA 0.000 58.210 58.200 0.016 0.000 1.107 8 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 9 K N 2.647 123.085 120.400 0.064 0.000 2.382 9 K HA 0.269 4.589 4.320 -0.000 0.000 0.275 9 K C 0.415 177.056 176.600 0.067 0.000 1.009 9 K CA 0.284 56.615 56.287 0.072 0.000 0.970 9 K CB 0.401 32.971 32.500 0.116 0.000 0.934 9 K HN 0.586 nan 8.250 nan 0.000 0.479 10 C N 2.835 122.108 119.300 -0.045 0.000 2.605 10 C HA 0.248 4.708 4.460 -0.000 0.000 0.404 10 C C -0.404 174.343 174.990 -0.405 0.000 1.284 10 C CA -1.712 57.214 59.018 -0.154 0.000 2.199 10 C CB 0.309 28.002 27.740 -0.077 0.000 2.647 10 C HN 0.712 nan 8.230 nan 0.000 0.604 11 P HA -0.119 nan 4.420 nan 0.000 0.215 11 P C 0.265 177.297 177.300 -0.446 0.000 1.157 11 P CA 1.352 64.067 63.100 -0.641 0.000 0.874 11 P CB 0.098 31.601 31.700 -0.328 0.000 0.790 12 L N -0.497 120.435 121.223 -0.485 0.000 2.313 12 L HA 0.560 4.900 4.340 -0.000 0.000 0.283 12 L C -0.429 176.322 176.870 -0.198 0.000 1.013 12 L CA -0.795 53.808 54.840 -0.395 0.000 0.816 12 L CB 1.380 43.048 42.059 -0.652 0.000 1.236 12 L HN -0.127 nan 8.230 nan 0.000 0.419 13 M N 4.841 124.364 119.600 -0.128 0.000 2.518 13 M HA 0.664 5.144 4.480 -0.000 0.000 0.300 13 M C -1.856 174.370 176.300 -0.122 0.000 1.175 13 M CA -0.727 54.506 55.300 -0.112 0.000 0.890 13 M CB 2.166 34.740 32.600 -0.043 0.000 1.710 13 M HN 0.365 nan 8.290 nan 0.000 0.453 14 V N 3.621 123.436 119.914 -0.165 0.000 2.531 14 V HA 0.528 4.648 4.120 -0.000 0.000 0.301 14 V C -1.028 174.972 176.094 -0.156 0.000 1.034 14 V CA -0.693 61.526 62.300 -0.136 0.000 0.865 14 V CB 2.037 33.787 31.823 -0.122 0.000 0.995 14 V HN 0.802 nan 8.190 nan 0.000 0.424 15 K N 4.160 124.492 120.400 -0.114 0.000 2.426 15 K HA 0.768 5.088 4.320 -0.000 0.000 0.254 15 K C -1.667 174.877 176.600 -0.094 0.000 0.936 15 K CA -0.378 55.848 56.287 -0.102 0.000 0.801 15 K CB 1.967 34.427 32.500 -0.067 0.000 1.139 15 K HN 0.405 nan 8.250 nan 0.000 0.424 16 V N 5.907 125.753 119.914 -0.113 0.000 2.483 16 V HA 0.483 4.603 4.120 -0.000 0.000 0.297 16 V C -0.536 175.482 176.094 -0.127 0.000 1.027 16 V CA -0.832 61.386 62.300 -0.136 0.000 0.855 16 V CB 1.253 32.950 31.823 -0.210 0.000 0.995 16 V HN 0.704 nan 8.190 nan 0.000 0.424 17 L N 2.955 124.125 121.223 -0.088 0.000 2.322 17 L HA 0.678 5.018 4.340 -0.000 0.000 0.269 17 L C -0.494 176.352 176.870 -0.040 0.000 1.012 17 L CA -0.598 54.212 54.840 -0.050 0.000 0.815 17 L CB 2.037 44.094 42.059 -0.004 0.000 1.295 17 L HN 0.563 nan 8.230 nan 0.000 0.438 18 D N 0.356 120.765 120.400 0.016 0.000 2.381 18 D HA 0.368 5.008 4.640 -0.000 0.000 0.235 18 D C 0.248 176.651 176.300 0.172 0.000 1.068 18 D CA -0.293 53.775 54.000 0.115 0.000 0.832 18 D CB 2.321 43.209 40.800 0.146 0.000 1.101 18 D HN 0.604 nan 8.370 nan 0.000 0.515 19 A N 3.410 126.368 122.820 0.231 0.000 2.021 19 A HA 0.000 4.320 4.320 -0.000 0.000 0.216 19 A C 2.029 179.719 177.584 0.177 0.000 1.163 19 A CA 0.602 52.745 52.037 0.177 0.000 0.676 19 A CB -0.020 19.075 19.000 0.158 0.000 0.818 19 A HN 0.487 nan 8.150 nan 0.000 0.453 20 V N 0.032 120.098 119.914 0.253 0.000 2.379 20 V HA -0.175 3.945 4.120 -0.000 0.000 0.245 20 V C 2.455 178.649 176.094 0.166 0.000 1.044 20 V CA 2.045 64.463 62.300 0.197 0.000 1.036 20 V CB -0.660 31.305 31.823 0.237 0.000 0.664 20 V HN 0.521 nan 8.190 nan 0.000 0.453 21 R N -0.119 120.498 120.500 0.194 0.000 2.254 21 R HA 0.265 4.605 4.340 -0.000 0.000 0.195 21 R C 1.338 177.699 176.300 0.102 0.000 0.957 21 R CA 0.627 56.809 56.100 0.137 0.000 1.024 21 R CB 0.203 30.589 30.300 0.143 0.000 0.952 21 R HN 0.542 nan 8.270 nan 0.000 0.484 22 G N 2.267 111.129 108.800 0.104 0.000 2.351 22 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.297 22 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.297 22 G C -0.214 174.722 174.900 0.060 0.000 1.054 22 G CA 0.535 45.680 45.100 0.074 0.000 1.123 22 G HN 0.455 nan 8.290 nan 0.000 0.512 23 S N -1.210 114.527 115.700 0.062 0.000 2.615 23 S HA 0.845 5.315 4.470 -0.000 0.000 0.268 23 S C -3.135 171.484 174.600 0.031 0.000 1.146 23 S CA -0.807 57.419 58.200 0.044 0.000 0.818 23 S CB 2.680 65.910 63.200 0.050 0.000 1.111 23 S HN 0.402 nan 8.310 nan 0.000 0.465 24 P HA 0.389 nan 4.420 nan 0.000 0.272 24 P C -0.798 176.488 177.300 -0.025 0.000 1.223 24 P CA -0.125 62.965 63.100 -0.017 0.000 0.784 24 P CB 0.412 32.102 31.700 -0.017 0.000 0.923 25 A N 3.058 125.814 122.820 -0.108 0.000 2.316 25 A HA 0.424 4.744 4.320 -0.000 0.000 0.311 25 A C 0.463 177.975 177.584 -0.119 0.000 1.339 25 A CA -0.589 51.326 52.037 -0.204 0.000 0.960 25 A CB -0.524 18.116 19.000 -0.600 0.000 1.152 25 A HN 0.446 nan 8.150 nan 0.000 0.547 26 V N 0.713 120.646 119.914 0.032 0.000 2.509 26 V HA 0.506 4.626 4.120 -0.000 0.000 0.284 26 V C 0.102 176.229 176.094 0.056 0.000 1.047 26 V CA -0.346 61.968 62.300 0.023 0.000 0.952 26 V CB 0.820 32.660 31.823 0.027 0.000 0.988 26 V HN 0.883 nan 8.190 nan 0.000 0.469 27 D N 1.453 121.855 120.400 0.004 0.000 2.947 27 D HA -0.134 4.506 4.640 -0.000 0.000 0.224 27 D C -0.043 176.262 176.300 0.007 0.000 1.132 27 D CA 0.892 54.896 54.000 0.007 0.000 0.801 27 D CB -0.880 39.932 40.800 0.019 0.000 1.097 27 D HN 0.635 nan 8.370 nan 0.000 0.431 28 V N 0.668 120.545 119.914 -0.061 0.000 2.488 28 V HA 0.457 4.577 4.120 -0.000 0.000 0.277 28 V C 1.140 177.184 176.094 -0.085 0.000 1.046 28 V CA -0.240 61.994 62.300 -0.110 0.000 0.986 28 V CB 1.474 33.138 31.823 -0.265 0.000 0.989 28 V HN 0.354 nan 8.190 nan 0.000 0.475 29 A N 5.757 128.543 122.820 -0.057 0.000 2.451 29 A HA 0.525 4.845 4.320 -0.000 0.000 0.266 29 A C -0.249 177.293 177.584 -0.070 0.000 1.119 29 A CA -0.085 51.920 52.037 -0.053 0.000 0.786 29 A CB 0.103 19.082 19.000 -0.034 0.000 1.061 29 A HN 0.692 nan 8.150 nan 0.000 0.503 30 V N 4.398 124.267 119.914 -0.075 0.000 2.448 30 V HA 0.398 4.518 4.120 -0.000 0.000 0.295 30 V C -0.001 176.039 176.094 -0.091 0.000 1.025 30 V CA -0.576 61.676 62.300 -0.081 0.000 0.859 30 V CB 1.632 33.405 31.823 -0.084 0.000 0.988 30 V HN 0.901 nan 8.190 nan 0.000 0.431 31 K N 3.609 123.948 120.400 -0.101 0.000 2.345 31 K HA 0.768 5.088 4.320 -0.000 0.000 0.255 31 K C -1.400 175.065 176.600 -0.224 0.000 0.934 31 K CA -0.661 55.511 56.287 -0.192 0.000 0.801 31 K CB 2.642 35.044 32.500 -0.163 0.000 1.137 31 K HN 0.439 nan 8.250 nan 0.000 0.424 32 V N 3.664 123.387 119.914 -0.318 0.000 2.581 32 V HA 0.576 4.696 4.120 -0.000 0.000 0.303 32 V C -0.770 175.092 176.094 -0.386 0.000 1.041 32 V CA -0.773 61.434 62.300 -0.156 0.000 0.907 32 V CB 0.997 32.879 31.823 0.098 0.000 0.994 32 V HN 0.578 nan 8.190 nan 0.000 0.442 33 F N 1.781 121.764 119.950 0.056 0.000 2.603 33 F HA 0.663 5.190 4.527 -0.000 0.000 0.317 33 F C -0.066 175.790 175.800 0.094 0.000 1.066 33 F CA -0.830 57.224 58.000 0.091 0.000 0.941 33 F CB 2.227 41.170 39.000 -0.095 0.000 1.291 33 F HN 0.271 nan 8.300 nan 0.000 0.472 34 K N 1.989 122.604 120.400 0.358 0.000 2.397 34 K HA 0.350 4.670 4.320 -0.000 0.000 0.253 34 K C -1.122 175.504 176.600 0.043 0.000 0.932 34 K CA -0.851 55.383 56.287 -0.088 0.000 0.795 34 K CB 1.797 34.154 32.500 -0.238 0.000 1.159 34 K HN 0.640 nan 8.250 nan 0.000 0.424 35 K N 2.385 122.593 120.400 -0.319 0.000 2.322 35 K HA 0.114 4.434 4.320 -0.000 0.000 0.283 35 K C -0.406 175.945 176.600 -0.415 0.000 1.042 35 K CA -0.078 55.767 56.287 -0.738 0.000 0.958 35 K CB 0.713 32.564 32.500 -1.081 0.000 0.984 35 K HN 0.714 nan 8.250 nan 0.000 0.473 36 T N 0.548 114.895 114.554 -0.346 0.000 2.948 36 T HA 0.397 4.747 4.350 -0.000 0.000 0.285 36 T C 1.369 175.949 174.700 -0.202 0.000 1.019 36 T CA -0.429 61.545 62.100 -0.209 0.000 1.013 36 T CB 1.593 70.387 68.868 -0.124 0.000 1.117 36 T HN 0.541 nan 8.240 nan 0.000 0.533 37 A N 0.771 123.508 122.820 -0.138 0.000 1.971 37 A HA -0.227 4.093 4.320 -0.000 0.000 0.222 37 A C 1.693 179.205 177.584 -0.119 0.000 1.182 37 A CA 2.498 54.466 52.037 -0.115 0.000 0.649 37 A CB -1.450 17.503 19.000 -0.079 0.000 0.818 37 A HN 0.948 nan 8.150 nan 0.000 0.458 38 D N -1.761 118.568 120.400 -0.119 0.000 2.310 38 D HA 0.288 4.928 4.640 -0.000 0.000 0.212 38 D C 1.347 177.560 176.300 -0.145 0.000 0.965 38 D CA 1.365 55.299 54.000 -0.110 0.000 0.879 38 D CB -0.158 40.588 40.800 -0.091 0.000 0.921 38 D HN 0.762 nan 8.370 nan 0.000 0.510 39 G N -0.132 108.540 108.800 -0.214 0.000 2.130 39 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.216 39 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.216 39 G C 0.315 174.996 174.900 -0.366 0.000 0.999 39 G CA 0.292 45.222 45.100 -0.282 0.000 0.686 39 G HN 0.420 nan 8.290 nan 0.000 0.515 40 S N -1.392 114.102 115.700 -0.343 0.000 2.718 40 S HA 0.782 5.252 4.470 -0.000 0.000 0.300 40 S C -0.465 173.887 174.600 -0.414 0.000 1.117 40 S CA -0.634 57.386 58.200 -0.300 0.000 1.002 40 S CB 0.896 64.024 63.200 -0.119 0.000 1.092 40 S HN 0.392 nan 8.310 nan 0.000 0.542 41 W N 1.523 122.774 121.300 -0.080 0.000 2.433 41 W HA 0.503 5.163 4.660 -0.000 0.000 0.315 41 W C 0.296 176.836 176.519 0.035 0.000 1.087 41 W CA -0.443 56.862 57.345 -0.065 0.000 1.205 41 W CB 0.783 30.121 29.460 -0.204 0.000 1.288 41 W HN 0.603 nan 8.180 nan 0.000 0.504 42 E N 4.058 124.487 120.200 0.382 0.000 2.199 42 E HA 0.372 4.722 4.350 -0.000 0.000 0.269 42 E C -2.418 174.432 176.600 0.416 0.000 0.899 42 E CA -2.637 53.944 56.400 0.302 0.000 0.772 42 E CB 1.805 31.601 29.700 0.160 0.000 1.155 42 E HN 0.001 nan 8.360 nan 0.000 0.408 43 P HA 0.013 nan 4.420 nan 0.000 0.260 43 P C -0.878 176.471 177.300 0.082 0.000 1.207 43 P CA 0.372 63.543 63.100 0.117 0.000 0.780 43 P CB 0.079 31.823 31.700 0.074 0.000 0.789 44 F N 4.377 124.261 119.950 -0.110 0.000 2.222 44 F HA 0.444 4.971 4.527 -0.000 0.000 0.285 44 F C 0.798 176.577 175.800 -0.035 0.000 1.068 44 F CA 0.929 58.930 58.000 0.001 0.000 1.265 44 F CB 0.237 39.319 39.000 0.135 0.000 1.087 44 F HN 0.316 nan 8.300 nan 0.000 0.511 45 A N -0.843 122.036 122.820 0.098 0.000 2.557 45 A HA 0.697 5.017 4.320 -0.000 0.000 0.292 45 A C -1.131 176.401 177.584 -0.087 0.000 1.139 45 A CA 0.046 52.077 52.037 -0.010 0.000 0.665 45 A CB 0.736 19.805 19.000 0.115 0.000 1.285 45 A HN 0.532 nan 8.150 nan 0.000 0.433 46 S N -1.612 114.043 115.700 -0.076 0.000 2.578 46 S HA 0.874 5.344 4.470 -0.000 0.000 0.272 46 S C -0.332 174.229 174.600 -0.065 0.000 1.145 46 S CA 0.212 58.357 58.200 -0.092 0.000 0.835 46 S CB 0.874 64.005 63.200 -0.116 0.000 1.104 46 S HN 2.699 nan 8.310 nan 0.000 0.458 47 G N 0.728 109.489 108.800 -0.065 0.000 2.427 47 G HA2 0.640 4.600 3.960 -0.000 0.000 0.306 47 G HA3 0.640 4.600 3.960 -0.000 0.000 0.306 47 G C -2.378 172.487 174.900 -0.059 0.000 1.280 47 G CA -0.951 44.116 45.100 -0.056 0.000 0.837 47 G HN 0.775 nan 8.290 nan 0.000 0.482 48 K N 0.361 120.727 120.400 -0.057 0.000 2.498 48 K HA 0.547 4.867 4.320 -0.000 0.000 0.254 48 K C -0.515 176.044 176.600 -0.068 0.000 0.933 48 K CA -0.775 55.477 56.287 -0.058 0.000 0.806 48 K CB 2.243 34.719 32.500 -0.040 0.000 1.301 48 K HN 0.797 nan 8.250 nan 0.000 0.432 49 T N -0.351 114.153 114.554 -0.083 0.000 2.888 49 T HA 0.344 4.694 4.350 -0.000 0.000 0.301 49 T C 0.692 175.356 174.700 -0.061 0.000 1.001 49 T CA -0.638 61.406 62.100 -0.093 0.000 1.147 49 T CB 1.035 69.831 68.868 -0.119 0.000 0.931 49 T HN 0.616 nan 8.240 nan 0.000 0.541 50 A N 2.709 125.497 122.820 -0.053 0.000 2.311 50 A HA 0.295 4.615 4.320 -0.000 0.000 0.272 50 A C 1.587 179.160 177.584 -0.019 0.000 1.438 50 A CA -0.306 51.717 52.037 -0.024 0.000 0.819 50 A CB -0.184 18.813 19.000 -0.004 0.000 1.336 50 A HN 0.941 nan 8.150 nan 0.000 0.528 51 E N -0.315 119.882 120.200 -0.005 0.000 2.208 51 E HA -0.112 4.238 4.350 -0.000 0.000 0.193 51 E C 2.013 178.612 176.600 -0.002 0.000 0.988 51 E CA 1.267 57.667 56.400 -0.001 0.000 0.828 51 E CB -0.169 29.534 29.700 0.005 0.000 0.763 51 E HN 0.707 nan 8.360 nan 0.000 0.478 52 S N -0.403 115.296 115.700 -0.001 0.000 2.555 52 S HA 0.070 4.540 4.470 -0.000 0.000 0.230 52 S C 1.668 176.254 174.600 -0.023 0.000 0.978 52 S CA 0.467 58.667 58.200 -0.000 0.000 0.934 52 S CB 0.134 63.346 63.200 0.020 0.000 0.766 52 S HN 0.360 nan 8.310 nan 0.000 0.533 53 G N 0.527 109.302 108.800 -0.042 0.000 2.148 53 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.254 53 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.254 53 G C -0.212 174.625 174.900 -0.103 0.000 0.981 53 G CA 0.386 45.441 45.100 -0.074 0.000 0.670 53 G HN 0.625 nan 8.290 nan 0.000 0.528 54 E N -1.186 118.949 120.200 -0.109 0.000 2.243 54 E HA 0.772 5.122 4.350 -0.000 0.000 0.260 54 E C -0.775 175.670 176.600 -0.260 0.000 0.985 54 E CA -1.084 55.195 56.400 -0.201 0.000 0.858 54 E CB 1.955 31.532 29.700 -0.204 0.000 1.210 54 E HN 0.247 nan 8.360 nan 0.000 0.411 55 L N 1.587 122.562 121.223 -0.413 0.000 2.439 55 L HA 0.349 4.689 4.340 -0.000 0.000 0.270 55 L C -1.553 175.035 176.870 -0.471 0.000 0.972 55 L CA -0.317 54.330 54.840 -0.321 0.000 0.836 55 L CB 1.164 43.106 42.059 -0.195 0.000 1.255 55 L HN 0.535 nan 8.230 nan 0.000 0.404 56 H N 3.064 122.107 119.070 -0.046 0.000 2.797 56 H HA 0.612 5.168 4.556 -0.000 0.000 0.362 56 H C 0.670 175.970 175.328 -0.047 0.000 1.183 56 H CA -0.151 55.868 56.048 -0.049 0.000 1.197 56 H CB 2.089 31.826 29.762 -0.041 0.000 1.835 56 H HN 0.784 nan 8.280 nan 0.000 0.567 57 G N 0.903 109.765 108.800 0.103 0.000 2.179 57 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.257 57 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.257 57 G C 1.166 176.069 174.900 0.005 0.000 1.010 57 G CA 0.628 45.747 45.100 0.032 0.000 0.736 57 G HN 0.558 nan 8.290 nan 0.000 0.513 58 L N -1.313 119.908 121.223 -0.004 0.000 2.079 58 L HA 0.089 4.429 4.340 -0.000 0.000 0.210 58 L C 1.739 178.631 176.870 0.038 0.000 1.081 58 L CA 2.222 57.066 54.840 0.006 0.000 0.752 58 L CB -0.056 42.000 42.059 -0.005 0.000 0.896 58 L HN 0.542 nan 8.230 nan 0.000 0.433 59 T N -2.749 111.822 114.554 0.029 0.000 2.653 59 T HA 0.333 4.683 4.350 -0.000 0.000 0.306 59 T C -1.026 173.694 174.700 0.034 0.000 1.426 59 T CA -0.072 62.066 62.100 0.064 0.000 1.008 59 T CB 1.472 70.519 68.868 0.299 0.000 1.692 59 T HN 0.174 nan 8.240 nan 0.000 0.483 60 T N -0.992 113.612 114.554 0.084 0.000 2.930 60 T HA 0.488 4.838 4.350 -0.000 0.000 0.290 60 T C 0.562 175.350 174.700 0.147 0.000 1.052 60 T CA -0.559 61.583 62.100 0.069 0.000 1.017 60 T CB 1.583 70.482 68.868 0.052 0.000 1.137 60 T HN 0.452 nan 8.240 nan 0.000 0.511 61 D N 0.056 120.519 120.400 0.104 0.000 2.158 61 D HA -0.143 4.496 4.640 -0.000 0.000 0.197 61 D C 1.611 178.056 176.300 0.240 0.000 0.995 61 D CA 1.379 55.470 54.000 0.152 0.000 0.846 61 D CB 0.144 40.955 40.800 0.018 0.000 0.941 61 D HN 0.835 nan 8.370 nan 0.000 0.456 62 E N 0.340 120.642 120.200 0.170 0.000 2.152 62 E HA -0.114 4.236 4.350 -0.000 0.000 0.192 62 E C 1.684 178.415 176.600 0.218 0.000 0.983 62 E CA 0.642 57.148 56.400 0.177 0.000 0.818 62 E CB 0.259 30.022 29.700 0.106 0.000 0.758 62 E HN 0.161 nan 8.360 nan 0.000 0.467 63 K N -0.406 120.138 120.400 0.240 0.000 2.262 63 K HA -0.026 4.294 4.320 -0.000 0.000 0.200 63 K C 0.356 177.267 176.600 0.518 0.000 1.049 63 K CA 0.029 56.481 56.287 0.275 0.000 0.979 63 K CB 0.142 32.732 32.500 0.149 0.000 0.773 63 K HN 0.009 nan 8.250 nan 0.000 0.474 64 F N 3.366 123.541 119.950 0.374 0.000 2.567 64 F HA 0.029 4.556 4.527 -0.000 0.000 0.352 64 F C 0.703 176.660 175.800 0.262 0.000 1.229 64 F CA -0.488 57.722 58.000 0.351 0.000 1.228 64 F CB -0.363 38.756 39.000 0.199 0.000 1.568 64 F HN -0.055 nan 8.300 nan 0.000 0.634 65 T N 0.836 115.429 114.554 0.066 0.000 2.867 65 T HA 0.386 4.735 4.350 -0.000 0.000 0.286 65 T C 0.175 174.777 174.700 -0.163 0.000 1.022 65 T CA -0.942 61.139 62.100 -0.031 0.000 0.933 65 T CB 0.601 69.493 68.868 0.040 0.000 1.280 65 T HN 0.450 nan 8.240 nan 0.000 0.566 66 E N -0.076 120.057 120.200 -0.112 0.000 2.398 66 E HA 0.506 4.856 4.350 -0.000 0.000 0.263 66 E C 0.369 176.926 176.600 -0.073 0.000 1.046 66 E CA -0.274 56.072 56.400 -0.091 0.000 0.908 66 E CB 0.469 30.129 29.700 -0.066 0.000 0.963 66 E HN 1.014 nan 8.360 nan 0.000 0.431 67 G N 0.146 108.912 108.800 -0.058 0.000 2.356 67 G HA2 0.144 4.104 3.960 -0.000 0.000 0.300 67 G HA3 0.144 4.104 3.960 -0.000 0.000 0.300 67 G C -1.420 173.384 174.900 -0.160 0.000 1.331 67 G CA -1.007 44.001 45.100 -0.154 0.000 0.905 67 G HN 0.352 nan 8.290 nan 0.000 0.587 68 V N 0.813 120.552 119.914 -0.291 0.000 2.407 68 V HA 0.628 4.748 4.120 -0.000 0.000 0.278 68 V C -0.587 175.303 176.094 -0.340 0.000 1.037 68 V CA -0.320 61.851 62.300 -0.215 0.000 0.900 68 V CB 0.552 32.273 31.823 -0.171 0.000 0.983 68 V HN 0.585 nan 8.190 nan 0.000 0.459 69 Y N 3.190 123.256 120.300 -0.389 0.000 2.587 69 Y HA 0.732 5.282 4.550 -0.000 0.000 0.337 69 Y C 0.346 176.003 175.900 -0.404 0.000 1.065 69 Y CA -1.126 56.722 58.100 -0.419 0.000 1.126 69 Y CB 1.824 39.797 38.460 -0.810 0.000 1.279 69 Y HN 0.522 nan 8.280 nan 0.000 0.489 70 R N 1.435 121.855 120.500 -0.133 0.000 2.575 70 R HA 0.584 4.924 4.340 -0.000 0.000 0.292 70 R C -2.482 173.805 176.300 -0.022 0.000 1.246 70 R CA -0.389 55.576 56.100 -0.224 0.000 0.973 70 R CB 0.870 30.700 30.300 -0.783 0.000 1.187 70 R HN 0.560 nan 8.270 nan 0.000 0.478 71 V N 4.128 124.071 119.914 0.048 0.000 2.385 71 V HA 0.223 4.343 4.120 -0.000 0.000 0.269 71 V C 0.182 176.293 176.094 0.028 0.000 1.043 71 V CA -0.343 62.000 62.300 0.071 0.000 0.906 71 V CB 1.181 33.083 31.823 0.132 0.000 0.995 71 V HN 0.718 nan 8.190 nan 0.000 0.467 72 E N 5.535 125.739 120.200 0.007 0.000 2.175 72 E HA 0.580 4.930 4.350 -0.000 0.000 0.278 72 E C -1.363 175.204 176.600 -0.056 0.000 0.969 72 E CA -0.665 55.710 56.400 -0.042 0.000 0.796 72 E CB 1.280 30.918 29.700 -0.105 0.000 1.104 72 E HN 0.644 nan 8.360 nan 0.000 0.395 73 L N 4.176 125.370 121.223 -0.048 0.000 2.319 73 L HA 0.280 4.620 4.340 -0.000 0.000 0.281 73 L C -0.439 176.416 176.870 -0.025 0.000 1.005 73 L CA -0.979 53.817 54.840 -0.074 0.000 0.828 73 L CB 1.517 43.495 42.059 -0.134 0.000 1.227 73 L HN 0.608 nan 8.230 nan 0.000 0.415 74 D N 1.754 122.137 120.400 -0.028 0.000 2.498 74 D HA 0.003 4.643 4.640 -0.000 0.000 0.229 74 D C 1.384 177.691 176.300 0.011 0.000 1.188 74 D CA 0.017 54.032 54.000 0.025 0.000 1.028 74 D CB 0.713 41.517 40.800 0.008 0.000 1.087 74 D HN 0.627 nan 8.370 nan 0.000 0.510 75 T N -0.221 114.350 114.554 0.028 0.000 3.081 75 T HA -0.014 4.336 4.350 -0.000 0.000 0.255 75 T C 1.661 176.458 174.700 0.161 0.000 1.113 75 T CA 0.321 62.427 62.100 0.011 0.000 1.082 75 T CB 0.123 69.001 68.868 0.017 0.000 0.939 75 T HN 0.221 nan 8.240 nan 0.000 0.506 76 K N 1.190 121.696 120.400 0.177 0.000 2.007 76 K HA 0.010 4.330 4.320 -0.000 0.000 0.206 76 K C 2.548 179.246 176.600 0.164 0.000 1.047 76 K CA 1.183 57.592 56.287 0.204 0.000 0.937 76 K CB -0.270 32.311 32.500 0.135 0.000 0.718 76 K HN 0.273 nan 8.250 nan 0.000 0.438 77 S N 0.304 116.067 115.700 0.105 0.000 2.374 77 S HA -0.211 4.259 4.470 -0.000 0.000 0.227 77 S C 1.606 176.231 174.600 0.041 0.000 1.037 77 S CA 1.523 59.762 58.200 0.066 0.000 1.024 77 S CB -0.519 62.708 63.200 0.045 0.000 0.861 77 S HN 0.406 nan 8.310 nan 0.000 0.456 78 Y N 0.782 121.013 120.300 -0.114 0.000 2.081 78 Y HA -0.245 4.305 4.550 -0.000 0.000 0.280 78 Y C 1.939 177.712 175.900 -0.212 0.000 1.163 78 Y CA 1.559 59.507 58.100 -0.253 0.000 1.135 78 Y CB -0.625 37.544 38.460 -0.486 0.000 0.970 78 Y HN 0.309 nan 8.280 nan 0.000 0.498 79 W N 0.545 121.863 121.300 0.030 0.000 2.379 79 W HA -0.094 4.566 4.660 -0.000 0.000 0.307 79 W C 2.430 178.900 176.519 -0.081 0.000 1.200 79 W CA 1.092 58.407 57.345 -0.051 0.000 1.297 79 W CB -0.281 29.214 29.460 0.057 0.000 1.140 79 W HN -0.147 nan 8.180 nan 0.000 0.507 80 K N 0.208 120.719 120.400 0.185 0.000 2.281 80 K HA -0.147 4.173 4.320 -0.000 0.000 0.203 80 K C 2.109 178.727 176.600 0.030 0.000 1.046 80 K CA 1.208 57.552 56.287 0.095 0.000 0.938 80 K CB -0.357 32.189 32.500 0.077 0.000 0.737 80 K HN 0.150 nan 8.250 nan 0.000 0.458 81 A N 0.894 123.698 122.820 -0.027 0.000 1.968 81 A HA -0.054 4.266 4.320 -0.000 0.000 0.217 81 A C 1.881 179.423 177.584 -0.070 0.000 1.169 81 A CA 0.963 52.960 52.037 -0.068 0.000 0.638 81 A CB -0.271 18.652 19.000 -0.129 0.000 0.812 81 A HN 0.168 nan 8.150 nan 0.000 0.446 82 L N -1.479 119.698 121.223 -0.078 0.000 2.554 82 L HA 0.225 4.565 4.340 -0.000 0.000 0.226 82 L C 1.640 178.526 176.870 0.026 0.000 1.137 82 L CA 0.592 55.410 54.840 -0.035 0.000 0.863 82 L CB -0.106 41.937 42.059 -0.026 0.000 0.985 82 L HN 0.555 nan 8.230 nan 0.000 0.451 83 G N 0.574 109.398 108.800 0.039 0.000 2.159 83 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.227 83 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.227 83 G C 0.112 175.048 174.900 0.060 0.000 0.986 83 G CA -0.404 44.722 45.100 0.043 0.000 0.651 83 G HN 0.231 nan 8.290 nan 0.000 0.523 84 I N 1.714 122.343 120.570 0.098 0.000 2.385 84 I HA 0.452 4.622 4.170 -0.000 0.000 0.294 84 I C 0.242 176.402 176.117 0.071 0.000 0.988 84 I CA -0.571 60.777 61.300 0.080 0.000 1.265 84 I CB 1.889 39.948 38.000 0.099 0.000 1.388 84 I HN 0.032 nan 8.210 nan 0.000 0.480 85 S N 7.687 123.397 115.700 0.015 0.000 2.434 85 S HA 0.355 4.825 4.470 -0.000 0.000 0.318 85 S C -2.014 172.504 174.600 -0.136 0.000 1.062 85 S CA -1.078 57.123 58.200 0.001 0.000 1.116 85 S CB 0.479 63.700 63.200 0.036 0.000 0.977 85 S HN 0.466 nan 8.310 nan 0.000 0.480 86 P HA 0.307 nan 4.420 nan 0.000 0.289 86 P C 0.409 177.486 177.300 -0.373 0.000 1.299 86 P CA -0.572 62.301 63.100 -0.378 0.000 0.766 86 P CB 0.706 32.395 31.700 -0.019 0.000 1.226 87 F N -0.317 119.279 119.950 -0.590 0.000 2.387 87 F HA 0.161 4.687 4.527 -0.000 0.000 0.278 87 F C 1.011 176.641 175.800 -0.284 0.000 1.010 87 F CA 0.586 58.302 58.000 -0.474 0.000 1.236 87 F CB -1.054 37.596 39.000 -0.584 0.000 1.137 87 F HN 0.215 nan 8.300 nan 0.000 0.604 88 H N 1.194 120.202 119.070 -0.102 0.000 2.771 88 H HA 0.131 4.687 4.556 -0.000 0.000 0.364 88 H C 1.174 176.396 175.328 -0.175 0.000 1.133 88 H CA 0.345 56.283 56.048 -0.184 0.000 1.423 88 H CB 0.369 30.182 29.762 0.084 0.000 1.425 88 H HN 0.177 nan 8.280 nan 0.000 0.606 89 E N 1.190 121.279 120.200 -0.184 0.000 2.158 89 E HA -0.026 4.323 4.350 -0.000 0.000 0.191 89 E C -0.346 176.257 176.600 0.006 0.000 0.982 89 E CA 0.846 57.163 56.400 -0.139 0.000 0.823 89 E CB 0.215 29.767 29.700 -0.246 0.000 0.766 89 E HN 0.727 nan 8.360 nan 0.000 0.468 90 Y N -3.158 117.164 120.300 0.037 0.000 2.732 90 Y HA 0.606 5.156 4.550 -0.000 0.000 0.342 90 Y C -1.464 174.355 175.900 -0.136 0.000 1.203 90 Y CA -1.535 56.539 58.100 -0.043 0.000 1.092 90 Y CB 0.708 39.140 38.460 -0.047 0.000 1.345 90 Y HN -0.159 nan 8.280 nan 0.000 0.458 91 A N 1.544 124.297 122.820 -0.111 0.000 2.273 91 A HA 0.640 4.960 4.320 -0.000 0.000 0.315 91 A C -0.923 176.603 177.584 -0.096 0.000 1.256 91 A CA -0.537 51.203 52.037 -0.495 0.000 0.851 91 A CB 1.016 19.273 19.000 -1.237 0.000 1.172 91 A HN 0.724 nan 8.150 nan 0.000 0.508 92 E N 1.680 121.928 120.200 0.079 0.000 2.179 92 E HA 0.592 4.941 4.350 -0.000 0.000 0.275 92 E C -1.457 175.215 176.600 0.120 0.000 0.945 92 E CA -0.469 55.999 56.400 0.114 0.000 0.792 92 E CB 1.708 31.511 29.700 0.172 0.000 1.125 92 E HN 0.360 nan 8.360 nan 0.000 0.397 93 V N 5.108 125.087 119.914 0.108 0.000 2.380 93 V HA 0.257 4.377 4.120 -0.000 0.000 0.286 93 V C -0.743 175.470 176.094 0.199 0.000 1.015 93 V CA -0.770 61.638 62.300 0.180 0.000 0.834 93 V CB 1.477 33.423 31.823 0.205 0.000 1.009 93 V HN 0.479 nan 8.190 nan 0.000 0.428 94 V N 6.971 126.986 119.914 0.168 0.000 2.370 94 V HA 0.686 4.806 4.120 -0.000 0.000 0.279 94 V C -0.299 175.918 176.094 0.205 0.000 1.029 94 V CA -0.375 61.986 62.300 0.101 0.000 0.870 94 V CB 0.936 32.816 31.823 0.095 0.000 0.984 94 V HN 0.786 nan 8.190 nan 0.000 0.451 95 F N 1.468 121.489 119.950 0.117 0.000 2.685 95 F HA 0.793 5.319 4.527 -0.000 0.000 0.315 95 F C -0.447 175.409 175.800 0.094 0.000 1.126 95 F CA -0.947 57.105 58.000 0.087 0.000 0.950 95 F CB 1.572 40.597 39.000 0.042 0.000 1.360 95 F HN 0.193 nan 8.300 nan 0.000 0.469 96 T N 1.866 116.593 114.554 0.288 0.000 2.767 96 T HA 0.760 5.110 4.350 -0.000 0.000 0.284 96 T C -0.210 174.662 174.700 0.286 0.000 0.973 96 T CA -0.239 61.962 62.100 0.170 0.000 0.996 96 T CB 1.166 70.107 68.868 0.122 0.000 0.927 96 T HN 0.923 nan 8.240 nan 0.000 0.456 97 A N 2.995 125.900 122.820 0.143 0.000 2.299 97 A HA 0.678 4.998 4.320 -0.000 0.000 0.332 97 A C 0.570 178.201 177.584 0.079 0.000 1.131 97 A CA -0.851 51.204 52.037 0.029 0.000 0.844 97 A CB 0.070 18.804 19.000 -0.443 0.000 1.251 97 A HN 0.798 nan 8.150 nan 0.000 0.486 98 N N 0.476 119.326 118.700 0.251 0.000 2.701 98 N HA -0.192 4.548 4.740 -0.000 0.000 0.252 98 N C 0.342 175.890 175.510 0.065 0.000 1.002 98 N CA 1.341 54.469 53.050 0.131 0.000 0.758 98 N CB -0.697 37.748 38.487 -0.071 0.000 0.937 98 N HN 0.731 nan 8.380 nan 0.000 0.538 99 D N -0.477 119.998 120.400 0.125 0.000 2.077 99 D HA 0.005 4.645 4.640 -0.000 0.000 0.193 99 D C 0.264 176.597 176.300 0.055 0.000 0.989 99 D CA 1.219 55.267 54.000 0.080 0.000 0.831 99 D CB -0.069 40.796 40.800 0.108 0.000 0.979 99 D HN 0.290 nan 8.370 nan 0.000 0.449 100 S N 0.624 116.365 115.700 0.069 0.000 3.983 100 S HA 0.492 4.962 4.470 -0.000 0.000 0.194 100 S C 0.677 175.303 174.600 0.044 0.000 1.464 100 S CA 0.091 58.320 58.200 0.048 0.000 1.021 100 S CB -0.180 63.048 63.200 0.047 0.000 1.424 100 S HN 0.560 nan 8.310 nan 0.000 0.473 101 G N 2.023 110.836 108.800 0.021 0.000 2.601 101 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.252 101 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.252 101 G C -0.478 174.421 174.900 -0.001 0.000 1.294 101 G CA -0.562 44.538 45.100 0.000 0.000 0.912 101 G HN 0.582 nan 8.290 nan 0.000 0.574 102 H N 1.769 120.898 119.070 0.098 0.000 2.732 102 H HA 0.517 5.073 4.556 -0.000 0.000 0.351 102 H C 1.067 176.467 175.328 0.120 0.000 1.090 102 H CA 0.474 56.606 56.048 0.139 0.000 1.431 102 H CB 0.744 30.589 29.762 0.138 0.000 1.447 102 H HN 0.491 nan 8.280 nan 0.000 0.582 103 R N 1.245 121.940 120.500 0.326 0.000 2.752 103 R HA 0.298 4.637 4.340 -0.000 0.000 0.271 103 R C -0.781 175.652 176.300 0.221 0.000 1.026 103 R CA -0.747 55.423 56.100 0.116 0.000 0.901 103 R CB 1.672 31.880 30.300 -0.154 0.000 1.243 103 R HN 0.747 nan 8.270 nan 0.000 0.463 104 H N 0.409 119.337 119.070 -0.236 0.000 2.495 104 H HA 0.456 5.012 4.556 -0.000 0.000 0.348 104 H C -0.797 174.289 175.328 -0.405 0.000 1.113 104 H CA -0.484 55.464 56.048 -0.167 0.000 1.195 104 H CB 1.872 31.583 29.762 -0.084 0.000 1.521 104 H HN 0.332 nan 8.280 nan 0.000 0.509 105 Y N 0.357 120.648 120.300 -0.015 0.000 2.562 105 Y HA 0.348 4.897 4.550 -0.000 0.000 0.343 105 Y C 0.087 175.906 175.900 -0.135 0.000 1.025 105 Y CA -0.641 57.394 58.100 -0.108 0.000 1.082 105 Y CB 2.419 40.751 38.460 -0.214 0.000 1.264 105 Y HN 0.465 nan 8.280 nan 0.000 0.478 106 T N 3.123 117.690 114.554 0.022 0.000 3.109 106 T HA 0.446 4.796 4.350 -0.000 0.000 0.311 106 T C -1.302 173.367 174.700 -0.052 0.000 1.011 106 T CA -0.406 61.678 62.100 -0.026 0.000 1.026 106 T CB 0.691 69.549 68.868 -0.017 0.000 1.047 106 T HN 0.218 nan 8.240 nan 0.000 0.448 107 I N 3.320 123.848 120.570 -0.070 0.000 2.330 107 I HA 0.637 4.807 4.170 -0.000 0.000 0.289 107 I C 0.278 176.368 176.117 -0.045 0.000 1.001 107 I CA -0.436 60.826 61.300 -0.064 0.000 1.193 107 I CB 1.131 39.095 38.000 -0.060 0.000 1.345 107 I HN 0.778 nan 8.210 nan 0.000 0.461 108 A N 5.407 128.212 122.820 -0.026 0.000 2.317 108 A HA 0.952 5.272 4.320 -0.000 0.000 0.327 108 A C -0.509 177.075 177.584 -0.001 0.000 1.178 108 A CA -0.474 51.551 52.037 -0.021 0.000 0.817 108 A CB 1.027 20.020 19.000 -0.011 0.000 1.189 108 A HN 0.761 nan 8.150 nan 0.000 0.489 109 A N 1.873 124.685 122.820 -0.014 0.000 2.374 109 A HA 0.652 4.972 4.320 -0.000 0.000 0.305 109 A C -1.218 176.372 177.584 0.010 0.000 1.053 109 A CA -0.424 51.619 52.037 0.010 0.000 0.726 109 A CB 1.058 20.034 19.000 -0.040 0.000 1.229 109 A HN 1.421 nan 8.150 nan 0.000 0.431 110 L N 3.319 124.583 121.223 0.068 0.000 2.287 110 L HA 0.676 5.015 4.340 -0.000 0.000 0.287 110 L C -1.020 175.938 176.870 0.146 0.000 1.022 110 L CA -0.226 54.662 54.840 0.081 0.000 0.814 110 L CB 0.864 42.974 42.059 0.086 0.000 1.217 110 L HN 0.631 nan 8.230 nan 0.000 0.420 111 L N 4.318 125.633 121.223 0.154 0.000 2.322 111 L HA 0.742 5.082 4.340 -0.000 0.000 0.279 111 L C 0.011 177.205 176.870 0.540 0.000 1.036 111 L CA -0.357 54.681 54.840 0.330 0.000 0.807 111 L CB 1.675 43.845 42.059 0.184 0.000 1.226 111 L HN 0.647 nan 8.230 nan 0.000 0.433 112 S N 1.040 117.081 115.700 0.568 0.000 2.547 112 S HA 0.347 4.817 4.470 -0.000 0.000 0.270 112 S C -2.183 172.332 174.600 -0.142 0.000 1.150 112 S CA -0.675 57.651 58.200 0.209 0.000 0.850 112 S CB 2.347 65.631 63.200 0.140 0.000 1.118 112 S HN 0.313 nan 8.310 nan 0.000 0.461 113 P HA -0.097 nan 4.420 nan 0.000 0.214 113 P C 0.114 177.159 177.300 -0.424 0.000 1.169 113 P CA 1.633 64.227 63.100 -0.844 0.000 0.908 113 P CB 0.031 31.359 31.700 -0.621 0.000 0.791 114 Y N -1.852 118.411 120.300 -0.063 0.000 2.708 114 Y HA 0.467 5.016 4.550 -0.000 0.000 0.287 114 Y C 0.711 176.687 175.900 0.127 0.000 1.145 114 Y CA -0.281 57.820 58.100 0.001 0.000 1.249 114 Y CB 0.447 38.801 38.460 -0.177 0.000 1.152 114 Y HN -0.130 nan 8.280 nan 0.000 0.532 115 S N 0.649 116.557 115.700 0.346 0.000 2.552 115 S HA 0.616 5.086 4.470 -0.000 0.000 0.272 115 S C -2.036 172.722 174.600 0.263 0.000 1.150 115 S CA -0.571 57.785 58.200 0.260 0.000 0.849 115 S CB 1.021 64.297 63.200 0.126 0.000 1.113 115 S HN 0.244 nan 8.310 nan 0.000 0.458 116 Y N 0.461 120.791 120.300 0.051 0.000 2.390 116 Y HA 0.751 5.301 4.550 -0.000 0.000 0.324 116 Y C -1.013 174.888 175.900 0.002 0.000 1.151 116 Y CA -0.751 57.351 58.100 0.005 0.000 1.053 116 Y CB 1.075 39.484 38.460 -0.084 0.000 1.277 116 Y HN 0.544 nan 8.280 nan 0.000 0.432 117 S N 3.565 119.365 115.700 0.167 0.000 2.456 117 S HA 0.649 5.119 4.470 -0.000 0.000 0.316 117 S C -0.954 173.738 174.600 0.152 0.000 1.089 117 S CA -0.214 58.041 58.200 0.092 0.000 1.101 117 S CB 0.937 64.172 63.200 0.058 0.000 0.995 117 S HN 0.935 nan 8.310 nan 0.000 0.468 118 T N 3.137 117.780 114.554 0.147 0.000 2.824 118 T HA 0.660 5.010 4.350 -0.000 0.000 0.282 118 T C -0.596 174.149 174.700 0.076 0.000 0.993 118 T CA -0.348 61.829 62.100 0.128 0.000 0.967 118 T CB 1.441 70.416 68.868 0.178 0.000 0.960 118 T HN 0.710 nan 8.240 nan 0.000 0.441 119 T N 2.142 116.725 114.554 0.047 0.000 2.906 119 T HA 0.821 5.171 4.350 -0.000 0.000 0.295 119 T C -1.166 173.538 174.700 0.007 0.000 1.075 119 T CA -0.446 61.671 62.100 0.028 0.000 1.005 119 T CB 1.426 70.307 68.868 0.022 0.000 1.136 119 T HN 0.885 nan 8.240 nan 0.000 0.498 120 A N 1.964 124.784 122.820 0.000 0.000 2.380 120 A HA 0.823 5.142 4.320 -0.000 0.000 0.315 120 A C -1.125 176.452 177.584 -0.013 0.000 1.101 120 A CA -0.668 51.356 52.037 -0.021 0.000 0.771 120 A CB 1.898 20.874 19.000 -0.040 0.000 1.287 120 A HN 0.865 nan 8.150 nan 0.000 0.436 121 V N 2.410 122.311 119.914 -0.021 0.000 2.419 121 V HA 0.339 4.459 4.120 -0.000 0.000 0.287 121 V C -0.648 175.412 176.094 -0.057 0.000 1.017 121 V CA -0.435 61.848 62.300 -0.027 0.000 0.844 121 V CB 1.337 33.147 31.823 -0.022 0.000 1.011 121 V HN 0.682 nan 8.190 nan 0.000 0.429 122 V N 4.270 124.137 119.914 -0.078 0.000 2.407 122 V HA 0.763 4.883 4.120 -0.000 0.000 0.278 122 V C 0.337 176.348 176.094 -0.139 0.000 1.037 122 V CA -0.221 61.972 62.300 -0.177 0.000 0.900 122 V CB 1.468 33.192 31.823 -0.165 0.000 0.983 122 V HN 0.947 nan 8.190 nan 0.000 0.459 123 S N 3.108 118.711 115.700 -0.160 0.000 2.569 123 S HA 0.656 5.126 4.470 -0.000 0.000 0.280 123 S C -0.897 173.626 174.600 -0.128 0.000 1.111 123 S CA -1.056 57.078 58.200 -0.111 0.000 0.887 123 S CB 1.778 64.931 63.200 -0.078 0.000 1.095 123 S HN 0.588 nan 8.310 nan 0.000 0.476 124 N N 2.360 120.991 118.700 -0.114 0.000 2.498 124 N HA 0.464 5.204 4.740 -0.000 0.000 0.287 124 N C -1.522 173.873 175.510 -0.192 0.000 1.097 124 N CA -1.774 51.202 53.050 -0.123 0.000 0.973 124 N CB 0.879 39.320 38.487 -0.076 0.000 1.153 124 N HN 0.555 nan 8.380 nan 0.000 0.472 125 P HA -0.058 nan 4.420 nan 0.000 0.231 125 P C -0.487 176.708 177.300 -0.176 0.000 1.168 125 P CA 0.912 63.799 63.100 -0.354 0.000 0.779 125 P CB 0.562 31.980 31.700 -0.470 0.000 0.844 126 Q N 0.495 120.225 119.800 -0.117 0.000 2.709 126 Q HA 0.494 4.834 4.340 -0.000 0.000 0.232 126 Q C -1.440 174.529 176.000 -0.051 0.000 0.856 126 Q CA -0.311 55.449 55.803 -0.071 0.000 0.788 126 Q CB 0.259 28.965 28.738 -0.053 0.000 1.386 126 Q HN -0.111 nan 8.270 nan 0.000 0.453 127 N N 0.000 118.671 118.700 -0.048 0.000 1.763 127 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 127 N CA 0.000 53.029 53.050 -0.035 0.000 0.885 127 N CB 0.000 38.465 38.487 -0.036 0.000 1.341 127 N HN 0.000 nan 8.380 nan 0.000 0.667