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 1m0i_1_A DATA FIRST_RESID 17 DATA SEQUENCE SGLEDKVSKQ LESKGIKFEY EEWKVPYVIP ASNHTYTPDF LLPNGIFVET DATA SEQUENCE KGLWESDDRK KHLLIREQHP ELDIRIVFSS SRTKLYKGSP TSYGEFCEKH DATA SEQUENCE GIKFADKLIP AEWIKEPKKE VPFDRLKRK 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 17 S HA 0.000 nan 4.470 nan 0.000 0.327 17 S C 0.000 174.605 174.600 0.008 0.000 1.055 17 S CA 0.000 58.214 58.200 0.024 0.000 1.107 17 S CB 0.000 63.217 63.200 0.027 0.000 0.593 18 G N -0.108 108.693 108.800 0.003 0.000 2.426 18 G HA2 0.148 4.108 3.960 0.000 0.000 0.214 18 G HA3 0.148 4.108 3.960 0.000 0.000 0.214 18 G C 1.149 176.043 174.900 -0.011 0.000 1.156 18 G CA 0.753 45.849 45.100 -0.006 0.000 0.802 18 G HN 0.670 nan 8.290 nan 0.000 0.534 19 L N 1.042 122.261 121.223 -0.006 0.000 2.017 19 L HA 0.023 4.363 4.340 0.000 0.000 0.208 19 L C 2.629 179.488 176.870 -0.019 0.000 1.073 19 L CA 2.025 56.858 54.840 -0.011 0.000 0.745 19 L CB -0.733 41.324 42.059 -0.004 0.000 0.894 19 L HN 0.352 nan 8.230 nan 0.000 0.432 20 E N -0.703 119.495 120.200 -0.004 0.000 2.118 20 E HA -0.236 4.114 4.350 0.000 0.000 0.195 20 E C 1.807 178.364 176.600 -0.072 0.000 0.992 20 E CA 1.333 57.727 56.400 -0.010 0.000 0.804 20 E CB -0.201 29.538 29.700 0.065 0.000 0.741 20 E HN 0.573 nan 8.360 nan 0.000 0.458 21 D N 0.726 121.091 120.400 -0.059 0.000 2.117 21 D HA -0.121 4.519 4.640 0.000 0.000 0.197 21 D C 1.780 178.041 176.300 -0.065 0.000 0.987 21 D CA 1.010 54.967 54.000 -0.070 0.000 0.829 21 D CB -0.008 40.765 40.800 -0.045 0.000 0.961 21 D HN 0.138 nan 8.370 nan 0.000 0.460 22 K N 0.498 120.868 120.400 -0.051 0.000 2.002 22 K HA -0.090 4.230 4.320 0.000 0.000 0.209 22 K C 2.267 178.827 176.600 -0.067 0.000 1.048 22 K CA 0.711 56.971 56.287 -0.046 0.000 0.930 22 K CB -0.247 32.233 32.500 -0.034 0.000 0.714 22 K HN -0.031 nan 8.250 nan 0.000 0.438 23 V N 0.966 120.829 119.914 -0.086 0.000 2.332 23 V HA -0.266 3.854 4.120 0.000 0.000 0.248 23 V C 2.418 178.393 176.094 -0.198 0.000 1.055 23 V CA 1.878 64.104 62.300 -0.125 0.000 1.038 23 V CB -0.370 31.377 31.823 -0.125 0.000 0.651 23 V HN 0.347 nan 8.190 nan 0.000 0.450 24 S N -0.446 115.121 115.700 -0.222 0.000 2.356 24 S HA -0.225 4.245 4.470 0.000 0.000 0.223 24 S C 2.311 176.859 174.600 -0.087 0.000 1.032 24 S CA 2.063 60.103 58.200 -0.266 0.000 1.005 24 S CB -0.322 62.760 63.200 -0.197 0.000 0.867 24 S HN 0.693 nan 8.310 nan 0.000 0.449 25 K N 1.222 121.588 120.400 -0.056 0.000 2.147 25 K HA -0.033 4.287 4.320 0.000 0.000 0.205 25 K C 1.981 178.577 176.600 -0.008 0.000 1.049 25 K CA 1.670 57.949 56.287 -0.013 0.000 0.936 25 K CB -0.994 31.495 32.500 -0.018 0.000 0.722 25 K HN 0.664 nan 8.250 nan 0.000 0.446 26 Q N -0.012 119.767 119.800 -0.036 0.000 1.993 26 Q HA -0.105 4.235 4.340 0.000 0.000 0.202 26 Q C 2.299 178.296 176.000 -0.004 0.000 0.984 26 Q CA 1.651 57.439 55.803 -0.026 0.000 0.837 26 Q CB -0.254 28.457 28.738 -0.046 0.000 0.902 26 Q HN 0.609 nan 8.270 nan 0.000 0.423 27 L N 0.577 121.786 121.223 -0.024 0.000 2.012 27 L HA -0.229 4.111 4.340 0.000 0.000 0.210 27 L C 2.489 179.441 176.870 0.138 0.000 1.073 27 L CA 1.783 56.652 54.840 0.048 0.000 0.748 27 L CB -0.540 41.514 42.059 -0.007 0.000 0.891 27 L HN 0.294 nan 8.230 nan 0.000 0.431 28 E N 0.021 120.328 120.200 0.178 0.000 2.085 28 E HA -0.230 4.120 4.350 0.000 0.000 0.194 28 E C 2.321 178.967 176.600 0.077 0.000 0.994 28 E CA 1.679 58.170 56.400 0.150 0.000 0.801 28 E CB -0.140 29.646 29.700 0.144 0.000 0.743 28 E HN 0.551 nan 8.360 nan 0.000 0.453 29 S N 0.778 116.510 115.700 0.052 0.000 2.400 29 S HA -0.125 4.345 4.470 0.000 0.000 0.232 29 S C 1.564 176.182 174.600 0.031 0.000 1.025 29 S CA 0.940 59.159 58.200 0.032 0.000 0.993 29 S CB -0.031 63.181 63.200 0.019 0.000 0.808 29 S HN 0.013 nan 8.310 nan 0.000 0.478 30 K N 1.117 121.540 120.400 0.038 0.000 2.410 30 K HA 0.287 4.608 4.320 0.000 0.000 0.200 30 K C 1.167 177.793 176.600 0.043 0.000 1.023 30 K CA 0.464 56.772 56.287 0.034 0.000 1.149 30 K CB -0.501 32.018 32.500 0.030 0.000 0.859 30 K HN 0.572 nan 8.250 nan 0.000 0.514 31 G N 2.307 111.138 108.800 0.052 0.000 2.305 31 G HA2 -0.225 3.735 3.960 0.000 0.000 0.287 31 G HA3 -0.225 3.735 3.960 0.000 0.000 0.287 31 G C 0.016 174.954 174.900 0.065 0.000 1.036 31 G CA -0.100 45.030 45.100 0.050 0.000 0.887 31 G HN 0.218 nan 8.290 nan 0.000 0.505 32 I N 0.473 121.105 120.570 0.104 0.000 2.304 32 I HA 0.504 4.674 4.170 0.000 0.000 0.291 32 I C 0.910 177.139 176.117 0.187 0.000 1.018 32 I CA -0.533 60.846 61.300 0.132 0.000 1.260 32 I CB 0.266 38.351 38.000 0.143 0.000 1.390 32 I HN 0.365 nan 8.210 nan 0.000 0.475 33 K N 7.283 127.746 120.400 0.106 0.000 2.298 33 K HA 0.581 4.901 4.320 0.000 0.000 0.280 33 K C -0.779 175.891 176.600 0.117 0.000 1.032 33 K CA -0.093 56.207 56.287 0.023 0.000 0.958 33 K CB 0.600 33.093 32.500 -0.013 0.000 0.978 33 K HN 0.572 nan 8.250 nan 0.000 0.472 34 F N -1.458 118.525 119.950 0.056 0.000 2.662 34 F HA 0.653 5.180 4.527 0.000 0.000 0.312 34 F C -0.472 175.393 175.800 0.109 0.000 1.113 34 F CA -1.313 56.735 58.000 0.079 0.000 0.951 34 F CB 1.488 40.535 39.000 0.077 0.000 1.344 34 F HN 0.525 nan 8.300 nan 0.000 0.462 35 E N 0.772 121.200 120.200 0.380 0.000 2.195 35 E HA 0.287 4.637 4.350 0.000 0.000 0.271 35 E C -2.140 174.760 176.600 0.501 0.000 0.923 35 E CA -0.961 55.620 56.400 0.302 0.000 0.790 35 E CB 2.677 32.548 29.700 0.285 0.000 1.155 35 E HN 0.668 nan 8.360 nan 0.000 0.402 36 Y N 1.821 122.273 120.300 0.254 0.000 2.328 36 Y HA 0.115 4.665 4.550 0.000 0.000 0.333 36 Y C -0.127 175.835 175.900 0.102 0.000 0.958 36 Y CA -0.796 57.449 58.100 0.240 0.000 1.167 36 Y CB 0.555 39.207 38.460 0.319 0.000 1.151 36 Y HN 0.688 nan 8.280 nan 0.000 0.470 37 E N 2.653 122.594 120.200 -0.432 0.000 2.494 37 E HA -0.347 4.003 4.350 0.000 0.000 0.249 37 E C 0.663 177.125 176.600 -0.230 0.000 1.184 37 E CA 0.967 57.133 56.400 -0.389 0.000 0.727 37 E CB -0.409 28.929 29.700 -0.602 0.000 1.281 37 E HN 0.708 nan 8.360 nan 0.000 0.405 38 E N -0.554 119.530 120.200 -0.192 0.000 2.318 38 E HA 0.011 4.361 4.350 0.000 0.000 0.193 38 E C -0.254 175.910 176.600 -0.726 0.000 0.998 38 E CA 0.901 57.038 56.400 -0.437 0.000 0.859 38 E CB 0.370 29.804 29.700 -0.443 0.000 0.812 38 E HN 0.344 nan 8.360 nan 0.000 0.492 39 W N 0.764 122.053 121.300 -0.020 0.000 2.702 39 W HA 0.466 5.126 4.660 0.000 0.000 0.331 39 W C -0.414 176.099 176.519 -0.010 0.000 1.049 39 W CA -0.967 56.373 57.345 -0.009 0.000 1.230 39 W CB 1.342 30.803 29.460 0.002 0.000 1.408 39 W HN -0.403 nan 8.180 nan 0.000 0.492 40 K N 2.188 122.741 120.400 0.255 0.000 2.182 40 K HA 0.623 4.943 4.320 0.000 0.000 0.262 40 K C -1.017 175.689 176.600 0.176 0.000 0.957 40 K CA -1.033 55.351 56.287 0.160 0.000 0.842 40 K CB 2.228 34.787 32.500 0.098 0.000 1.099 40 K HN 0.195 nan 8.250 nan 0.000 0.438 41 V N 4.203 124.207 119.914 0.150 0.000 2.334 41 V HA 0.246 4.366 4.120 0.000 0.000 0.281 41 V C -2.082 174.130 176.094 0.196 0.000 1.016 41 V CA -1.787 60.598 62.300 0.142 0.000 0.832 41 V CB 0.751 32.638 31.823 0.106 0.000 0.999 41 V HN 0.692 nan 8.190 nan 0.000 0.439 42 P HA 0.572 nan 4.420 nan 0.000 0.277 42 P C -1.248 176.192 177.300 0.234 0.000 1.240 42 P CA -0.192 62.988 63.100 0.133 0.000 0.798 42 P CB 0.413 32.150 31.700 0.061 0.000 0.979 43 Y N -2.149 118.157 120.300 0.010 0.000 2.641 43 Y HA 0.654 5.204 4.550 0.000 0.000 0.333 43 Y C -1.867 174.036 175.900 0.005 0.000 1.174 43 Y CA -1.363 56.740 58.100 0.007 0.000 1.057 43 Y CB 0.501 38.965 38.460 0.006 0.000 1.322 43 Y HN 0.094 nan 8.280 nan 0.000 0.457 44 V N 3.423 123.359 119.914 0.037 0.000 2.628 44 V HA 0.471 4.591 4.120 0.000 0.000 0.306 44 V C -0.209 175.919 176.094 0.056 0.000 1.045 44 V CA -0.897 61.374 62.300 -0.049 0.000 0.905 44 V CB 1.930 33.747 31.823 -0.010 0.000 0.997 44 V HN 0.725 nan 8.190 nan 0.000 0.436 45 I N 6.246 126.819 120.570 0.006 0.000 2.304 45 I HA 0.317 4.487 4.170 0.000 0.000 0.291 45 I C -1.562 174.578 176.117 0.038 0.000 1.018 45 I CA -1.524 59.816 61.300 0.067 0.000 1.260 45 I CB 1.720 39.755 38.000 0.058 0.000 1.390 45 I HN 0.552 nan 8.210 nan 0.000 0.475 46 P HA 0.081 nan 4.420 nan 0.000 0.268 46 P C -0.463 176.856 177.300 0.032 0.000 1.208 46 P CA -0.385 62.734 63.100 0.032 0.000 0.777 46 P CB 0.726 32.445 31.700 0.032 0.000 0.875 47 A N 2.412 125.247 122.820 0.024 0.000 2.425 47 A HA 0.471 4.791 4.320 0.000 0.000 0.249 47 A C 0.615 178.221 177.584 0.036 0.000 1.084 47 A CA -0.058 51.997 52.037 0.030 0.000 0.781 47 A CB -0.293 18.718 19.000 0.018 0.000 1.019 47 A HN 0.674 nan 8.150 nan 0.000 0.490 48 S N 1.647 117.389 115.700 0.071 0.000 2.568 48 S HA 0.609 5.079 4.470 0.000 0.000 0.293 48 S C -0.687 173.921 174.600 0.014 0.000 1.089 48 S CA -1.024 57.199 58.200 0.039 0.000 0.945 48 S CB 1.223 64.490 63.200 0.111 0.000 1.077 48 S HN 0.699 nan 8.310 nan 0.000 0.485 49 N N 0.649 119.237 118.700 -0.187 0.000 2.456 49 N HA 0.702 5.442 4.740 0.000 0.000 0.288 49 N C -1.031 174.191 175.510 -0.480 0.000 1.059 49 N CA -0.506 52.445 53.050 -0.165 0.000 0.946 49 N CB 0.852 39.276 38.487 -0.105 0.000 1.150 49 N HN 0.683 nan 8.380 nan 0.000 0.479 50 H N -1.427 117.654 119.070 0.018 0.000 2.942 50 H HA 0.619 5.175 4.556 0.000 0.000 0.316 50 H C -0.755 174.591 175.328 0.029 0.000 1.323 50 H CA -0.821 55.240 56.048 0.021 0.000 1.144 50 H CB 1.545 31.318 29.762 0.017 0.000 1.866 50 H HN 0.547 nan 8.280 nan 0.000 0.545 51 T N -1.679 112.984 114.554 0.181 0.000 2.903 51 T HA 0.517 4.867 4.350 0.000 0.000 0.299 51 T C -1.757 173.033 174.700 0.150 0.000 1.093 51 T CA -0.891 61.275 62.100 0.111 0.000 1.002 51 T CB 1.819 70.714 68.868 0.045 0.000 1.127 51 T HN 0.552 nan 8.240 nan 0.000 0.488 52 Y N 0.628 120.901 120.300 -0.046 0.000 2.425 52 Y HA 0.657 5.207 4.550 0.000 0.000 0.344 52 Y C -1.044 174.803 175.900 -0.088 0.000 0.969 52 Y CA -0.989 57.068 58.100 -0.072 0.000 1.052 52 Y CB 2.239 40.625 38.460 -0.123 0.000 1.215 52 Y HN 0.825 nan 8.280 nan 0.000 0.451 53 T N 8.734 122.976 114.554 -0.520 0.000 2.963 53 T HA 0.365 4.715 4.350 0.000 0.000 0.343 53 T C -2.775 171.465 174.700 -0.768 0.000 1.146 53 T CA -1.311 60.451 62.100 -0.562 0.000 1.016 53 T CB 0.654 69.393 68.868 -0.214 0.000 1.046 53 T HN 0.427 nan 8.240 nan 0.000 0.496 54 P HA 0.135 nan 4.420 nan 0.000 0.268 54 P C 0.590 177.820 177.300 -0.118 0.000 1.205 54 P CA -0.260 62.578 63.100 -0.437 0.000 0.771 54 P CB 0.719 32.299 31.700 -0.199 0.000 0.858 55 D N 1.646 122.029 120.400 -0.028 0.000 2.092 55 D HA -0.102 4.538 4.640 0.000 0.000 0.193 55 D C 0.405 176.475 176.300 -0.384 0.000 0.994 55 D CA 1.779 55.647 54.000 -0.220 0.000 0.828 55 D CB -0.190 40.492 40.800 -0.197 0.000 0.963 55 D HN 0.346 nan 8.370 nan 0.000 0.450 56 F N -0.676 119.334 119.950 0.100 0.000 2.563 56 F HA 0.442 4.969 4.527 0.000 0.000 0.316 56 F C -0.304 175.534 175.800 0.062 0.000 1.076 56 F CA -1.230 56.814 58.000 0.074 0.000 0.921 56 F CB 1.880 40.911 39.000 0.053 0.000 1.209 56 F HN -0.300 nan 8.300 nan 0.000 0.462 57 L N 3.700 125.017 121.223 0.156 0.000 2.343 57 L HA 0.622 4.962 4.340 0.000 0.000 0.278 57 L C -1.527 175.305 176.870 -0.064 0.000 0.996 57 L CA -0.583 54.163 54.840 -0.158 0.000 0.831 57 L CB 0.864 42.757 42.059 -0.277 0.000 1.232 57 L HN 0.406 nan 8.230 nan 0.000 0.413 58 L N 7.680 128.846 121.223 -0.095 0.000 2.399 58 L HA 0.514 4.854 4.340 0.000 0.000 0.266 58 L C -1.306 175.532 176.870 -0.054 0.000 1.114 58 L CA -1.855 52.962 54.840 -0.038 0.000 0.804 58 L CB 0.601 42.654 42.059 -0.009 0.000 1.146 58 L HN 0.465 nan 8.230 nan 0.000 0.451 59 P HA -0.161 nan 4.420 nan 0.000 0.217 59 P C 0.588 177.883 177.300 -0.008 0.000 1.151 59 P CA 1.259 64.353 63.100 -0.010 0.000 0.849 59 P CB 0.059 31.757 31.700 -0.003 0.000 0.787 60 N N -1.177 117.516 118.700 -0.012 0.000 2.434 60 N HA 0.075 4.815 4.740 0.000 0.000 0.196 60 N C 1.089 176.583 175.510 -0.027 0.000 1.183 60 N CA 0.744 53.789 53.050 -0.008 0.000 0.849 60 N CB -1.154 37.335 38.487 0.003 0.000 0.992 60 N HN 0.197 nan 8.380 nan 0.000 0.460 61 G N -0.201 108.562 108.800 -0.063 0.000 2.143 61 G HA2 -0.260 3.700 3.960 0.000 0.000 0.249 61 G HA3 -0.260 3.700 3.960 0.000 0.000 0.249 61 G C -0.284 174.511 174.900 -0.175 0.000 0.981 61 G CA 0.054 45.082 45.100 -0.120 0.000 0.665 61 G HN 0.422 nan 8.290 nan 0.000 0.528 62 I N 0.691 121.172 120.570 -0.148 0.000 2.331 62 I HA 0.489 4.659 4.170 0.000 0.000 0.292 62 I C 0.260 176.299 176.117 -0.130 0.000 0.998 62 I CA -0.858 60.385 61.300 -0.094 0.000 1.267 62 I CB 0.692 38.665 38.000 -0.046 0.000 1.386 62 I HN -0.014 nan 8.210 nan 0.000 0.476 63 F N 5.601 125.564 119.950 0.021 0.000 2.385 63 F HA 0.473 5.000 4.527 0.000 0.000 0.336 63 F C 0.121 175.981 175.800 0.100 0.000 1.100 63 F CA -0.422 57.617 58.000 0.064 0.000 1.116 63 F CB 1.453 40.479 39.000 0.044 0.000 1.166 63 F HN 0.011 nan 8.300 nan 0.000 0.511 64 V N 2.336 122.468 119.914 0.363 0.000 2.577 64 V HA 0.344 4.464 4.120 0.000 0.000 0.303 64 V C -0.796 175.503 176.094 0.341 0.000 1.042 64 V CA -0.791 61.700 62.300 0.317 0.000 0.872 64 V CB 1.766 33.768 31.823 0.297 0.000 0.998 64 V HN 0.632 nan 8.190 nan 0.000 0.423 65 E N 3.061 123.402 120.200 0.234 0.000 2.179 65 E HA 0.661 5.011 4.350 0.000 0.000 0.275 65 E C -0.184 176.441 176.600 0.042 0.000 0.945 65 E CA -0.309 56.199 56.400 0.181 0.000 0.792 65 E CB 1.719 31.537 29.700 0.197 0.000 1.125 65 E HN 0.827 nan 8.360 nan 0.000 0.397 66 T N 2.088 116.685 114.554 0.071 0.000 2.867 66 T HA 0.695 5.045 4.350 0.000 0.000 0.282 66 T C -0.345 174.302 174.700 -0.089 0.000 1.000 66 T CA -0.996 61.106 62.100 0.003 0.000 1.042 66 T CB 1.170 70.121 68.868 0.137 0.000 0.973 66 T HN 0.223 nan 8.240 nan 0.000 0.465 67 K N 1.102 121.398 120.400 -0.172 0.000 2.542 67 K HA 0.536 4.856 4.320 0.000 0.000 0.259 67 K C 0.418 177.059 176.600 0.068 0.000 0.932 67 K CA -0.704 55.506 56.287 -0.128 0.000 0.820 67 K CB 2.476 34.717 32.500 -0.432 0.000 1.345 67 K HN 0.846 nan 8.250 nan 0.000 0.432 68 G N 1.379 110.265 108.800 0.143 0.000 2.601 68 G HA2 0.167 4.127 3.960 0.000 0.000 0.214 68 G HA3 0.167 4.127 3.960 0.000 0.000 0.214 68 G C -0.532 174.563 174.900 0.325 0.000 2.067 68 G CA -0.116 45.115 45.100 0.219 0.000 0.774 68 G HN 0.290 nan 8.290 nan 0.000 0.729 69 L N 0.716 122.098 121.223 0.266 0.000 2.418 69 L HA 0.349 4.689 4.340 0.000 0.000 0.274 69 L C -1.071 175.984 176.870 0.308 0.000 1.135 69 L CA -0.494 54.538 54.840 0.319 0.000 0.870 69 L CB 0.849 43.035 42.059 0.211 0.000 1.154 69 L HN 0.385 nan 8.230 nan 0.000 0.462 70 W N 5.991 127.277 121.300 -0.024 0.000 2.347 70 W HA 0.371 5.031 4.660 0.000 0.000 0.321 70 W C 0.015 176.413 176.519 -0.201 0.000 0.971 70 W CA -1.079 56.091 57.345 -0.291 0.000 1.508 70 W CB 0.221 29.204 29.460 -0.795 0.000 1.299 70 W HN 0.565 nan 8.180 nan 0.000 0.399 71 E N 1.744 121.908 120.200 -0.060 0.000 2.390 71 E HA -0.028 4.322 4.350 0.000 0.000 0.261 71 E C 1.352 177.736 176.600 -0.360 0.000 1.076 71 E CA 0.107 56.417 56.400 -0.149 0.000 0.905 71 E CB 1.205 30.873 29.700 -0.054 0.000 0.984 71 E HN 0.307 nan 8.360 nan 0.000 0.427 72 S N 1.912 117.446 115.700 -0.277 0.000 2.393 72 S HA -0.280 4.190 4.470 0.000 0.000 0.234 72 S C 1.267 175.680 174.600 -0.311 0.000 1.064 72 S CA 2.204 60.218 58.200 -0.309 0.000 1.088 72 S CB -0.218 62.885 63.200 -0.161 0.000 0.939 72 S HN 0.498 nan 8.310 nan 0.000 0.448 73 D N 0.821 121.090 120.400 -0.218 0.000 2.097 73 D HA -0.077 4.563 4.640 0.000 0.000 0.195 73 D C 1.838 178.009 176.300 -0.214 0.000 0.989 73 D CA 1.121 55.010 54.000 -0.184 0.000 0.827 73 D CB -0.617 40.104 40.800 -0.131 0.000 0.966 73 D HN 0.464 nan 8.370 nan 0.000 0.456 74 D N 0.006 120.268 120.400 -0.229 0.000 2.117 74 D HA -0.117 4.523 4.640 0.000 0.000 0.197 74 D C 2.026 178.201 176.300 -0.209 0.000 0.987 74 D CA 0.672 54.588 54.000 -0.140 0.000 0.829 74 D CB 0.213 41.021 40.800 0.014 0.000 0.961 74 D HN 0.170 nan 8.370 nan 0.000 0.460 75 R N 0.533 120.593 120.500 -0.734 0.000 2.081 75 R HA -0.111 4.229 4.340 0.000 0.000 0.235 75 R C 2.449 178.614 176.300 -0.227 0.000 1.131 75 R CA 1.056 56.659 56.100 -0.828 0.000 0.960 75 R CB -0.049 29.388 30.300 -1.439 0.000 0.856 75 R HN 0.154 nan 8.270 nan 0.000 0.436 76 K N 0.720 120.989 120.400 -0.218 0.000 2.057 76 K HA -0.160 4.160 4.320 0.000 0.000 0.207 76 K C 2.107 178.651 176.600 -0.094 0.000 1.049 76 K CA 1.156 57.376 56.287 -0.112 0.000 0.931 76 K CB -0.093 32.336 32.500 -0.118 0.000 0.714 76 K HN 0.075 nan 8.250 nan 0.000 0.440 77 K N 0.685 121.002 120.400 -0.139 0.000 2.020 77 K HA -0.242 4.078 4.320 0.000 0.000 0.212 77 K C 1.937 178.411 176.600 -0.210 0.000 1.050 77 K CA 1.877 58.046 56.287 -0.196 0.000 0.929 77 K CB -0.145 32.185 32.500 -0.284 0.000 0.714 77 K HN 0.230 nan 8.250 nan 0.000 0.443 78 H N 0.556 119.580 119.070 -0.077 0.000 2.319 78 H HA -0.100 4.456 4.556 0.000 0.000 0.299 78 H C 2.013 177.357 175.328 0.026 0.000 1.092 78 H CA 2.051 58.102 56.048 0.005 0.000 1.302 78 H CB -0.102 29.776 29.762 0.194 0.000 1.373 78 H HN 0.131 nan 8.280 nan 0.000 0.497 79 L N -0.142 121.145 121.223 0.107 0.000 2.083 79 L HA -0.194 4.146 4.340 0.000 0.000 0.209 79 L C 2.153 179.029 176.870 0.011 0.000 1.083 79 L CA 1.005 55.865 54.840 0.034 0.000 0.752 79 L CB -0.479 41.552 42.059 -0.046 0.000 0.899 79 L HN 0.301 nan 8.230 nan 0.000 0.433 80 L N -0.436 120.776 121.223 -0.019 0.000 2.027 80 L HA -0.203 4.137 4.340 0.000 0.000 0.206 80 L C 2.496 179.356 176.870 -0.017 0.000 1.074 80 L CA 1.237 56.060 54.840 -0.028 0.000 0.745 80 L CB -0.361 41.672 42.059 -0.044 0.000 0.898 80 L HN 0.185 nan 8.230 nan 0.000 0.433 81 I N -0.299 120.262 120.570 -0.014 0.000 2.361 81 I HA -0.292 3.878 4.170 0.000 0.000 0.251 81 I C 2.836 178.997 176.117 0.073 0.000 1.133 81 I CA 1.119 62.451 61.300 0.054 0.000 1.413 81 I CB -0.293 37.711 38.000 0.006 0.000 1.073 81 I HN 0.265 nan 8.210 nan 0.000 0.424 82 R N 0.988 121.522 120.500 0.057 0.000 2.075 82 R HA -0.204 4.136 4.340 0.000 0.000 0.232 82 R C 2.367 178.684 176.300 0.028 0.000 1.126 82 R CA 1.462 57.602 56.100 0.066 0.000 0.963 82 R CB -0.214 30.136 30.300 0.083 0.000 0.858 82 R HN 0.248 nan 8.270 nan 0.000 0.435 83 E N 0.878 121.080 120.200 0.004 0.000 2.051 83 E HA -0.240 4.110 4.350 0.000 0.000 0.192 83 E C 1.808 178.363 176.600 -0.075 0.000 0.991 83 E CA 1.730 58.117 56.400 -0.023 0.000 0.799 83 E CB -0.013 29.674 29.700 -0.022 0.000 0.748 83 E HN 0.533 nan 8.360 nan 0.000 0.449 84 Q N -0.971 118.748 119.800 -0.136 0.000 2.172 84 Q HA -0.067 4.273 4.340 0.000 0.000 0.200 84 Q C 0.283 175.960 176.000 -0.537 0.000 0.964 84 Q CA 0.860 56.460 55.803 -0.339 0.000 0.855 84 Q CB 0.177 28.659 28.738 -0.426 0.000 0.918 84 Q HN 0.322 nan 8.270 nan 0.000 0.444 85 H N -1.272 117.791 119.070 -0.012 0.000 2.380 85 H HA 0.186 4.742 4.556 0.000 0.000 0.231 85 H C -2.100 173.223 175.328 -0.008 0.000 1.415 85 H CA -1.885 54.153 56.048 -0.017 0.000 1.433 85 H CB 1.103 30.844 29.762 -0.036 0.000 1.544 85 H HN 0.115 nan 8.280 nan 0.000 0.503 86 P HA -0.149 nan 4.420 nan 0.000 0.222 86 P C 1.561 178.891 177.300 0.051 0.000 1.147 86 P CA 0.975 64.103 63.100 0.047 0.000 0.790 86 P CB 0.475 32.188 31.700 0.022 0.000 0.780 87 E N -0.269 119.965 120.200 0.058 0.000 2.481 87 E HA -0.021 4.329 4.350 0.000 0.000 0.195 87 E C 0.381 177.008 176.600 0.045 0.000 1.047 87 E CA 0.186 56.612 56.400 0.043 0.000 0.867 87 E CB -0.760 28.961 29.700 0.035 0.000 0.858 87 E HN 0.282 nan 8.360 nan 0.000 0.513 88 L N 1.900 123.159 121.223 0.060 0.000 2.326 88 L HA 0.233 4.573 4.340 0.000 0.000 0.278 88 L C 0.039 176.961 176.870 0.087 0.000 1.092 88 L CA -0.456 54.421 54.840 0.062 0.000 0.810 88 L CB 0.830 42.884 42.059 -0.008 0.000 1.153 88 L HN -0.117 nan 8.230 nan 0.000 0.439 89 D N 4.887 125.370 120.400 0.137 0.000 2.472 89 D HA 0.379 5.020 4.640 0.000 0.000 0.234 89 D C -0.664 175.735 176.300 0.165 0.000 1.088 89 D CA -0.214 53.842 54.000 0.094 0.000 0.882 89 D CB 0.547 41.369 40.800 0.036 0.000 1.037 89 D HN 0.241 nan 8.370 nan 0.000 0.520 90 I N 3.977 124.628 120.570 0.135 0.000 2.382 90 I HA 0.400 4.570 4.170 0.000 0.000 0.286 90 I C 0.569 176.749 176.117 0.104 0.000 1.002 90 I CA -0.705 60.708 61.300 0.188 0.000 1.135 90 I CB 1.349 39.480 38.000 0.219 0.000 1.288 90 I HN 0.016 nan 8.210 nan 0.000 0.448 91 R N 6.049 126.576 120.500 0.045 0.000 2.873 91 R HA 0.788 5.128 4.340 0.000 0.000 0.264 91 R C -0.986 175.322 176.300 0.013 0.000 1.026 91 R CA -0.963 55.099 56.100 -0.062 0.000 1.002 91 R CB 2.463 32.507 30.300 -0.428 0.000 1.174 91 R HN 0.473 nan 8.270 nan 0.000 0.488 92 I N 0.876 121.441 120.570 -0.008 0.000 2.509 92 I HA 0.358 4.528 4.170 0.000 0.000 0.293 92 I C -0.765 175.290 176.117 -0.104 0.000 1.020 92 I CA -1.147 60.003 61.300 -0.250 0.000 1.088 92 I CB 2.313 39.814 38.000 -0.833 0.000 1.267 92 I HN 0.151 nan 8.210 nan 0.000 0.430 93 V N 6.251 126.045 119.914 -0.200 0.000 2.357 93 V HA 0.419 4.539 4.120 0.000 0.000 0.284 93 V C -0.534 175.431 176.094 -0.215 0.000 1.018 93 V CA -0.384 61.870 62.300 -0.077 0.000 0.841 93 V CB 1.163 32.975 31.823 -0.018 0.000 0.991 93 V HN 0.381 nan 8.190 nan 0.000 0.437 94 F N 2.020 122.007 119.950 0.061 0.000 2.432 94 F HA 0.380 4.907 4.527 0.000 0.000 0.329 94 F C 1.723 177.566 175.800 0.071 0.000 1.076 94 F CA -0.190 57.843 58.000 0.055 0.000 1.018 94 F CB 1.843 40.912 39.000 0.116 0.000 1.201 94 F HN 0.420 nan 8.300 nan 0.000 0.489 95 S N 0.067 115.937 115.700 0.285 0.000 2.368 95 S HA -0.122 4.348 4.470 0.000 0.000 0.225 95 S C 0.558 175.267 174.600 0.182 0.000 1.030 95 S CA 1.276 59.585 58.200 0.181 0.000 0.999 95 S CB -0.113 63.179 63.200 0.154 0.000 0.844 95 S HN 0.490 nan 8.310 nan 0.000 0.459 96 S N 0.008 115.848 115.700 0.233 0.000 2.706 96 S HA 0.296 4.766 4.470 0.000 0.000 0.270 96 S C 0.457 175.077 174.600 0.033 0.000 1.163 96 S CA -0.496 57.779 58.200 0.124 0.000 1.042 96 S CB 1.209 64.432 63.200 0.039 0.000 1.079 96 S HN 0.256 nan 8.310 nan 0.000 0.474 97 S N 4.373 120.067 115.700 -0.010 0.000 2.607 97 S HA 0.094 4.564 4.470 0.000 0.000 0.224 97 S C 1.386 175.831 174.600 -0.259 0.000 0.969 97 S CA -0.160 57.847 58.200 -0.321 0.000 0.927 97 S CB -0.186 62.981 63.200 -0.055 0.000 0.772 97 S HN 0.736 nan 8.310 nan 0.000 0.533 98 R N 1.061 121.457 120.500 -0.173 0.000 2.200 98 R HA 0.094 4.434 4.340 0.000 0.000 0.208 98 R C 0.229 176.349 176.300 -0.300 0.000 1.033 98 R CA 0.477 56.474 56.100 -0.172 0.000 1.000 98 R CB -0.655 29.591 30.300 -0.091 0.000 0.906 98 R HN 0.333 nan 8.270 nan 0.000 0.462 99 T N 2.611 116.898 114.554 -0.445 0.000 2.939 99 T HA -0.039 4.311 4.350 0.000 0.000 0.312 99 T C 0.438 174.678 174.700 -0.766 0.000 1.064 99 T CA 0.562 62.288 62.100 -0.623 0.000 1.136 99 T CB 0.511 68.871 68.868 -0.847 0.000 1.035 99 T HN -0.085 nan 8.240 nan 0.000 0.538 100 K N 2.963 123.071 120.400 -0.487 0.000 2.185 100 K HA 0.272 4.593 4.320 0.000 0.000 0.271 100 K C 1.647 178.039 176.600 -0.346 0.000 1.013 100 K CA -0.519 55.545 56.287 -0.371 0.000 0.943 100 K CB 0.821 33.166 32.500 -0.258 0.000 0.998 100 K HN 0.489 nan 8.250 nan 0.000 0.468 101 L N 1.487 122.549 121.223 -0.269 0.000 2.034 101 L HA -0.250 4.090 4.340 0.000 0.000 0.217 101 L C 0.760 177.591 176.870 -0.064 0.000 1.077 101 L CA 1.739 56.500 54.840 -0.132 0.000 0.769 101 L CB -0.610 41.271 42.059 -0.297 0.000 0.890 101 L HN 0.663 nan 8.230 nan 0.000 0.435 102 Y N -5.789 114.502 120.300 -0.015 0.000 2.840 102 Y HA 0.551 5.101 4.550 0.000 0.000 0.324 102 Y C 1.052 176.938 175.900 -0.024 0.000 1.378 102 Y CA -1.196 56.896 58.100 -0.013 0.000 1.077 102 Y CB 0.157 38.607 38.460 -0.017 0.000 1.361 102 Y HN -0.277 nan 8.280 nan 0.000 0.459 103 K N 0.947 121.547 120.400 0.333 0.000 2.008 103 K HA -0.165 4.156 4.320 0.000 0.000 0.233 103 K C 1.552 178.250 176.600 0.164 0.000 0.945 103 K CA 2.554 58.957 56.287 0.194 0.000 1.024 103 K CB -2.061 30.526 32.500 0.145 0.000 0.687 103 K HN 1.515 nan 8.250 nan 0.000 0.545 104 G N 0.350 109.298 108.800 0.246 0.000 3.518 104 G HA2 0.375 4.335 3.960 0.000 0.000 0.273 104 G HA3 0.375 4.335 3.960 0.000 0.000 0.273 104 G C 0.426 175.388 174.900 0.104 0.000 1.199 104 G CA 0.796 45.981 45.100 0.143 0.000 0.899 104 G HN 0.721 nan 8.290 nan 0.000 0.533 105 S N 0.779 116.423 115.700 -0.095 0.000 2.585 105 S HA 0.353 4.823 4.470 0.000 0.000 0.273 105 S C -0.644 173.828 174.600 -0.214 0.000 1.339 105 S CA -0.950 57.002 58.200 -0.413 0.000 1.028 105 S CB 1.713 64.221 63.200 -1.153 0.000 0.906 105 S HN 0.167 nan 8.310 nan 0.000 0.528 106 P HA 0.160 nan 4.420 nan 0.000 0.244 106 P C 0.081 177.319 177.300 -0.103 0.000 1.191 106 P CA 0.152 63.195 63.100 -0.094 0.000 0.829 106 P CB 0.048 31.720 31.700 -0.047 0.000 1.008 107 T N 1.467 115.941 114.554 -0.134 0.000 2.889 107 T HA 0.356 4.706 4.350 0.000 0.000 0.291 107 T C 0.468 175.095 174.700 -0.122 0.000 0.995 107 T CA 0.017 62.064 62.100 -0.088 0.000 1.092 107 T CB 0.653 69.499 68.868 -0.036 0.000 0.954 107 T HN 0.121 nan 8.240 nan 0.000 0.506 108 S N 2.670 118.324 115.700 -0.077 0.000 2.621 108 S HA 0.433 4.903 4.470 0.000 0.000 0.302 108 S C 0.967 175.563 174.600 -0.007 0.000 1.093 108 S CA -0.962 57.158 58.200 -0.133 0.000 1.017 108 S CB 0.720 63.823 63.200 -0.162 0.000 1.077 108 S HN 0.743 nan 8.310 nan 0.000 0.517 109 Y N 1.190 121.368 120.300 -0.204 0.000 2.062 109 Y HA -0.260 4.290 4.550 0.000 0.000 0.276 109 Y C 2.790 178.473 175.900 -0.362 0.000 1.189 109 Y CA 0.968 58.924 58.100 -0.240 0.000 1.130 109 Y CB -0.942 37.104 38.460 -0.689 0.000 0.959 109 Y HN 0.912 nan 8.280 nan 0.000 0.499 110 G N -0.174 108.366 108.800 -0.434 0.000 2.446 110 G HA2 -0.263 3.697 3.960 0.000 0.000 0.217 110 G HA3 -0.263 3.697 3.960 0.000 0.000 0.217 110 G C 1.280 175.960 174.900 -0.368 0.000 1.168 110 G CA 1.271 45.858 45.100 -0.855 0.000 0.771 110 G HN 0.456 nan 8.290 nan 0.000 0.551 111 E N -0.321 119.831 120.200 -0.079 0.000 2.038 111 E HA -0.156 4.194 4.350 0.000 0.000 0.195 111 E C 2.134 178.796 176.600 0.103 0.000 1.000 111 E CA 0.988 57.406 56.400 0.031 0.000 0.803 111 E CB -0.323 29.398 29.700 0.035 0.000 0.750 111 E HN 0.458 nan 8.360 nan 0.000 0.448 112 F N 1.633 121.594 119.950 0.018 0.000 2.065 112 F HA -0.318 4.209 4.527 0.000 0.000 0.298 112 F C 2.411 178.343 175.800 0.221 0.000 1.112 112 F CA 1.574 59.659 58.000 0.141 0.000 1.212 112 F CB -0.409 38.677 39.000 0.143 0.000 0.975 112 F HN 0.044 nan 8.300 nan 0.000 0.476 113 C N 0.840 120.347 119.300 0.344 0.000 2.401 113 C HA -0.215 4.245 4.460 0.000 0.000 0.276 113 C C 2.641 177.735 174.990 0.173 0.000 1.233 113 C CA 1.592 60.753 59.018 0.238 0.000 1.753 113 C CB -1.324 26.406 27.740 -0.017 0.000 2.029 113 C HN 0.566 nan 8.230 nan 0.000 0.478 114 E N 0.609 120.890 120.200 0.136 0.000 2.077 114 E HA -0.258 4.092 4.350 0.000 0.000 0.193 114 E C 2.163 178.770 176.600 0.012 0.000 0.989 114 E CA 1.089 57.583 56.400 0.157 0.000 0.800 114 E CB -0.283 29.517 29.700 0.167 0.000 0.746 114 E HN 0.623 nan 8.360 nan 0.000 0.452 115 K N 0.524 120.864 120.400 -0.099 0.000 2.147 115 K HA -0.169 4.151 4.320 0.000 0.000 0.205 115 K C 0.980 177.259 176.600 -0.536 0.000 1.049 115 K CA 1.385 57.473 56.287 -0.331 0.000 0.936 115 K CB 0.014 32.239 32.500 -0.457 0.000 0.722 115 K HN 0.225 nan 8.250 nan 0.000 0.446 116 H N -1.747 117.209 119.070 -0.189 0.000 2.542 116 H HA 0.252 4.808 4.556 0.000 0.000 0.283 116 H C 0.481 175.792 175.328 -0.028 0.000 1.059 116 H CA 0.408 56.366 56.048 -0.150 0.000 1.162 116 H CB 1.262 30.866 29.762 -0.264 0.000 1.539 116 H HN 0.419 nan 8.280 nan 0.000 0.543 117 G N 1.244 110.090 108.800 0.076 0.000 2.221 117 G HA2 -0.291 3.670 3.960 0.000 0.000 0.265 117 G HA3 -0.291 3.670 3.960 0.000 0.000 0.265 117 G C -0.069 174.915 174.900 0.140 0.000 1.041 117 G CA 0.059 45.217 45.100 0.097 0.000 0.807 117 G HN 0.390 nan 8.290 nan 0.000 0.502 118 I N 0.402 121.096 120.570 0.207 0.000 2.315 118 I HA 0.256 4.426 4.170 0.000 0.000 0.291 118 I C 0.774 177.076 176.117 0.308 0.000 1.006 118 I CA -0.602 60.833 61.300 0.224 0.000 1.265 118 I CB 1.130 39.291 38.000 0.269 0.000 1.387 118 I HN -0.021 nan 8.210 nan 0.000 0.475 119 K N 7.186 127.689 120.400 0.171 0.000 2.368 119 K HA 0.427 4.747 4.320 0.000 0.000 0.282 119 K C -0.710 176.080 176.600 0.317 0.000 1.035 119 K CA 0.077 56.449 56.287 0.142 0.000 0.973 119 K CB 0.669 33.050 32.500 -0.198 0.000 0.957 119 K HN 0.461 nan 8.250 nan 0.000 0.474 120 F N -0.317 119.821 119.950 0.314 0.000 2.692 120 F HA 0.849 5.376 4.527 0.000 0.000 0.320 120 F C -1.094 175.008 175.800 0.504 0.000 1.123 120 F CA -1.164 57.100 58.000 0.440 0.000 0.961 120 F CB 1.302 40.576 39.000 0.455 0.000 1.383 120 F HN 0.490 nan 8.300 nan 0.000 0.483 121 A N 0.292 123.336 122.820 0.373 0.000 2.540 121 A HA 0.589 4.909 4.320 0.000 0.000 0.291 121 A C -2.276 175.437 177.584 0.216 0.000 1.083 121 A CA -0.892 51.176 52.037 0.050 0.000 0.650 121 A CB 1.240 20.049 19.000 -0.320 0.000 1.292 121 A HN 0.747 nan 8.150 nan 0.000 0.435 122 D N 0.282 120.738 120.400 0.094 0.000 2.269 122 D HA 0.509 5.149 4.640 0.000 0.000 0.244 122 D C 0.119 176.434 176.300 0.025 0.000 0.992 122 D CA -0.215 53.864 54.000 0.132 0.000 0.894 122 D CB 1.733 42.608 40.800 0.124 0.000 1.248 122 D HN 0.653 nan 8.370 nan 0.000 0.468 123 K N -1.071 119.359 120.400 0.050 0.000 4.353 123 K HA -0.261 4.059 4.320 0.000 0.000 0.365 123 K C -0.125 176.451 176.600 -0.040 0.000 0.624 123 K CA 1.405 57.698 56.287 0.010 0.000 1.576 123 K CB -0.541 31.961 32.500 0.004 0.000 1.301 123 K HN 0.238 nan 8.250 nan 0.000 0.524 124 L N -0.496 120.670 121.223 -0.095 0.000 2.479 124 L HA 0.479 4.819 4.340 0.000 0.000 0.255 124 L C -0.692 176.029 176.870 -0.248 0.000 1.026 124 L CA -0.605 54.146 54.840 -0.148 0.000 0.842 124 L CB 1.629 43.605 42.059 -0.138 0.000 1.444 124 L HN 0.072 nan 8.230 nan 0.000 0.409 125 I N 3.694 124.102 120.570 -0.270 0.000 2.436 125 I HA 0.149 4.320 4.170 0.000 0.000 0.289 125 I C -1.756 174.071 176.117 -0.483 0.000 1.083 125 I CA -1.279 59.795 61.300 -0.378 0.000 1.372 125 I CB 0.768 38.643 38.000 -0.209 0.000 1.408 125 I HN 0.398 nan 8.210 nan 0.000 0.516 126 P HA -0.013 nan 4.420 nan 0.000 0.266 126 P C 0.436 177.482 177.300 -0.423 0.000 1.195 126 P CA -0.042 62.645 63.100 -0.689 0.000 0.768 126 P CB 0.838 31.911 31.700 -1.044 0.000 0.838 127 A N 3.496 126.169 122.820 -0.244 0.000 1.917 127 A HA -0.267 4.053 4.320 0.000 0.000 0.219 127 A C 1.790 179.339 177.584 -0.059 0.000 1.182 127 A CA 1.926 53.889 52.037 -0.125 0.000 0.633 127 A CB -1.066 17.878 19.000 -0.094 0.000 0.819 127 A HN 0.601 nan 8.150 nan 0.000 0.448 128 E N -0.809 119.360 120.200 -0.051 0.000 2.153 128 E HA -0.196 4.154 4.350 0.000 0.000 0.194 128 E C 1.608 178.327 176.600 0.198 0.000 0.988 128 E CA 1.239 57.676 56.400 0.062 0.000 0.811 128 E CB -0.371 29.379 29.700 0.084 0.000 0.746 128 E HN 0.838 nan 8.360 nan 0.000 0.466 129 W N 0.750 122.029 121.300 -0.035 0.000 2.355 129 W HA 0.003 4.663 4.660 0.000 0.000 0.309 129 W C 2.023 178.523 176.519 -0.031 0.000 1.206 129 W CA 0.325 57.652 57.345 -0.030 0.000 1.284 129 W CB -1.098 28.341 29.460 -0.034 0.000 1.145 129 W HN 0.056 nan 8.180 nan 0.000 0.502 130 I N 0.402 121.085 120.570 0.190 0.000 2.423 130 I HA -0.292 3.878 4.170 0.000 0.000 0.254 130 I C 1.816 177.970 176.117 0.061 0.000 1.151 130 I CA 1.475 62.827 61.300 0.088 0.000 1.421 130 I CB -0.476 37.539 38.000 0.024 0.000 1.079 130 I HN -0.036 nan 8.210 nan 0.000 0.431 131 K N 0.415 120.855 120.400 0.067 0.000 2.404 131 K HA 0.125 4.445 4.320 0.000 0.000 0.194 131 K C 0.173 176.801 176.600 0.046 0.000 1.023 131 K CA -0.004 56.310 56.287 0.044 0.000 1.094 131 K CB 0.150 32.670 32.500 0.033 0.000 0.841 131 K HN 0.348 nan 8.250 nan 0.000 0.523 132 E N 2.911 123.148 120.200 0.061 0.000 2.392 132 E HA 0.038 4.388 4.350 0.000 0.000 0.264 132 E C -2.326 174.288 176.600 0.023 0.000 1.024 132 E CA -1.914 54.510 56.400 0.040 0.000 0.903 132 E CB 0.288 30.008 29.700 0.033 0.000 0.963 132 E HN 0.015 nan 8.360 nan 0.000 0.432 133 P HA -0.073 nan 4.420 nan 0.000 0.264 133 P C -0.512 176.793 177.300 0.009 0.000 1.193 133 P CA 0.135 63.242 63.100 0.012 0.000 0.763 133 P CB 0.526 32.232 31.700 0.010 0.000 0.810 134 K N 4.201 124.607 120.400 0.009 0.000 2.561 134 K HA -0.051 4.269 4.320 0.000 0.000 0.280 134 K C 0.128 176.734 176.600 0.010 0.000 0.975 134 K CA 0.454 56.746 56.287 0.009 0.000 1.024 134 K CB 0.247 32.755 32.500 0.013 0.000 0.883 134 K HN 0.473 nan 8.250 nan 0.000 0.496 135 K N 0.804 121.209 120.400 0.008 0.000 2.444 135 K HA 0.398 4.718 4.320 0.000 0.000 0.252 135 K C -0.731 175.883 176.600 0.022 0.000 0.993 135 K CA -0.952 55.342 56.287 0.012 0.000 0.847 135 K CB 1.235 33.736 32.500 0.003 0.000 1.340 135 K HN 0.577 nan 8.250 nan 0.000 0.446 136 E N 0.924 121.141 120.200 0.027 0.000 2.360 136 E HA 0.322 4.672 4.350 0.000 0.000 0.269 136 E C -0.643 175.963 176.600 0.010 0.000 1.022 136 E CA -0.659 55.767 56.400 0.043 0.000 0.887 136 E CB 0.768 30.494 29.700 0.043 0.000 0.990 136 E HN 0.376 nan 8.360 nan 0.000 0.426 137 V N 5.478 125.390 119.914 -0.004 0.000 2.409 137 V HA 0.386 4.506 4.120 0.000 0.000 0.291 137 V C -2.010 173.914 176.094 -0.284 0.000 1.020 137 V CA -1.525 60.638 62.300 -0.227 0.000 0.848 137 V CB 1.983 33.464 31.823 -0.569 0.000 0.990 137 V HN 0.813 nan 8.190 nan 0.000 0.430 138 P HA 0.101 nan 4.420 nan 0.000 0.244 138 P C 0.612 177.839 177.300 -0.122 0.000 1.723 138 P CA 0.098 63.145 63.100 -0.088 0.000 1.110 138 P CB -0.152 31.524 31.700 -0.039 0.000 1.972 139 F N 1.758 121.735 119.950 0.046 0.000 2.333 139 F HA -0.177 4.350 4.527 0.000 0.000 0.300 139 F C 2.245 178.057 175.800 0.021 0.000 1.083 139 F CA 1.307 59.330 58.000 0.038 0.000 1.395 139 F CB -0.485 38.536 39.000 0.035 0.000 1.056 139 F HN 0.217 nan 8.300 nan 0.000 0.529 140 D N 0.818 121.324 120.400 0.177 0.000 2.123 140 D HA -0.223 4.417 4.640 0.000 0.000 0.196 140 D C 1.715 178.057 176.300 0.070 0.000 0.992 140 D CA 1.176 55.241 54.000 0.108 0.000 0.833 140 D CB -0.756 40.093 40.800 0.082 0.000 0.954 140 D HN 0.321 nan 8.370 nan 0.000 0.455 141 R N -0.498 120.028 120.500 0.044 0.000 2.316 141 R HA 0.123 4.463 4.340 0.000 0.000 0.202 141 R C 0.097 176.380 176.300 -0.029 0.000 1.029 141 R CA -0.031 56.080 56.100 0.018 0.000 1.018 141 R CB 0.064 30.376 30.300 0.020 0.000 0.888 141 R HN 0.155 nan 8.270 nan 0.000 0.471 142 L N 0.190 121.405 121.223 -0.012 0.000 2.331 142 L HA 0.454 4.794 4.340 0.000 0.000 0.268 142 L C 0.174 177.063 176.870 0.031 0.000 1.015 142 L CA -0.526 54.298 54.840 -0.028 0.000 0.807 142 L CB 1.164 43.215 42.059 -0.013 0.000 1.293 142 L HN -0.140 nan 8.230 nan 0.000 0.451 143 K N 0.932 121.342 120.400 0.016 0.000 2.345 143 K HA 0.628 4.948 4.320 0.000 0.000 0.255 143 K C -0.002 176.620 176.600 0.036 0.000 0.934 143 K CA -0.714 55.589 56.287 0.026 0.000 0.801 143 K CB 1.325 33.829 32.500 0.007 0.000 1.137 143 K HN 0.643 nan 8.250 nan 0.000 0.424 144 R N 0.255 120.782 120.500 0.045 0.000 3.141 144 R HA 0.525 4.865 4.340 0.000 0.000 0.244 144 R C 0.806 177.116 176.300 0.016 0.000 1.161 144 R CA 0.941 57.065 56.100 0.040 0.000 1.091 144 R CB 0.249 30.564 30.300 0.026 0.000 0.957 144 R HN 0.776 nan 8.270 nan 0.000 0.512 145 K N 0.000 120.405 120.400 0.008 0.000 2.780 145 K HA 0.000 4.320 4.320 0.000 0.000 0.191 145 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 145 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 145 K HN 0.000 nan 8.250 nan 0.000 0.543