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 1nwp_1_B DATA FIRST_RESID 1 DATA SEQUENCE AEcKVTVDST DQMSFNTKDI AIDKScKTFT VELTHSGSLP KNVMGHNLVI DATA SEQUENCE SKEADMQPIA TDGLSAGIDK QYLKDGDARV IAHTKVIGAG EKDSVTFDVS DATA SEQUENCE KLAAGEKYGF FCSFPGHISM MKGTVTLK 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.587 177.584 0.005 0.000 1.274 1 A CA 0.000 52.042 52.037 0.008 0.000 0.836 1 A CB 0.000 19.009 19.000 0.015 0.000 0.831 2 E N 0.091 120.305 120.200 0.023 0.000 2.114 2 E HA 0.534 4.885 4.350 0.002 0.000 0.266 2 E C -0.711 175.921 176.600 0.052 0.000 0.896 2 E CA -0.145 56.263 56.400 0.013 0.000 0.750 2 E CB 1.142 30.852 29.700 0.018 0.000 1.121 2 E HN 0.585 nan 8.360 nan 0.000 0.413 3 c N 4.643 123.213 118.600 -0.051 0.000 2.557 3 c HA 0.431 5.002 4.570 0.002 0.000 0.281 3 c C 0.113 173.762 174.090 -0.735 0.000 1.490 3 c CA -0.631 55.626 56.329 -0.119 0.000 1.771 3 c CB -0.860 41.608 42.510 -0.069 0.000 2.887 3 c HN 0.375 nan 8.230 nan 0.000 0.527 4 K N 0.959 120.965 120.400 -0.656 0.000 2.527 4 K HA 0.709 5.030 4.320 0.002 0.000 0.260 4 K C -2.053 174.305 176.600 -0.402 0.000 0.937 4 K CA -0.185 55.675 56.287 -0.713 0.000 0.826 4 K CB 2.827 35.106 32.500 -0.367 0.000 1.359 4 K HN 0.022 nan 8.250 nan 0.000 0.434 5 V N 1.681 121.405 119.914 -0.318 0.000 3.012 5 V HA 0.559 4.680 4.120 0.002 0.000 0.307 5 V C -1.469 174.573 176.094 -0.086 0.000 1.166 5 V CA -0.290 61.963 62.300 -0.078 0.000 0.974 5 V CB 2.510 34.394 31.823 0.103 0.000 1.040 5 V HN 0.856 nan 8.190 nan 0.000 0.428 6 T N 5.012 119.532 114.554 -0.057 0.000 2.792 6 T HA 0.669 5.020 4.350 0.002 0.000 0.280 6 T C -0.773 173.903 174.700 -0.040 0.000 0.990 6 T CA -0.349 61.723 62.100 -0.046 0.000 0.960 6 T CB 1.467 70.317 68.868 -0.030 0.000 0.939 6 T HN 0.544 nan 8.240 nan 0.000 0.439 7 V N 3.008 122.894 119.914 -0.047 0.000 2.495 7 V HA 0.448 4.569 4.120 0.002 0.000 0.298 7 V C -0.246 175.874 176.094 0.044 0.000 1.031 7 V CA -0.836 61.438 62.300 -0.045 0.000 0.871 7 V CB 2.009 33.718 31.823 -0.191 0.000 0.988 7 V HN 0.857 nan 8.190 nan 0.000 0.432 8 D N 2.663 123.109 120.400 0.078 0.000 2.217 8 D HA 0.691 5.332 4.640 0.002 0.000 0.248 8 D C -0.246 176.127 176.300 0.122 0.000 1.008 8 D CA -0.008 54.045 54.000 0.088 0.000 0.914 8 D CB 1.838 42.671 40.800 0.055 0.000 1.182 8 D HN 0.713 nan 8.370 nan 0.000 0.451 9 S N 0.443 116.154 115.700 0.018 0.000 2.570 9 S HA 0.820 5.291 4.470 0.002 0.000 0.286 9 S C -0.404 173.988 174.600 -0.347 0.000 1.099 9 S CA -0.751 57.320 58.200 -0.215 0.000 0.913 9 S CB 1.561 64.567 63.200 -0.323 0.000 1.085 9 S HN 0.555 nan 8.310 nan 0.000 0.480 10 T N -1.568 112.759 114.554 -0.378 0.000 2.888 10 T HA 0.540 4.891 4.350 0.002 0.000 0.288 10 T C -0.336 174.325 174.700 -0.065 0.000 1.063 10 T CA -0.660 61.327 62.100 -0.188 0.000 1.010 10 T CB 1.118 69.921 68.868 -0.108 0.000 1.214 10 T HN 0.370 nan 8.240 nan 0.000 0.533 11 D N 0.086 120.507 120.400 0.035 0.000 2.348 11 D HA 0.028 4.669 4.640 0.002 0.000 0.216 11 D C 1.199 177.495 176.300 -0.008 0.000 0.970 11 D CA 0.893 54.934 54.000 0.068 0.000 0.889 11 D CB 0.050 40.893 40.800 0.070 0.000 0.912 11 D HN 0.498 nan 8.370 nan 0.000 0.524 12 Q N -0.302 119.470 119.800 -0.046 0.000 2.212 12 Q HA 0.291 4.632 4.340 0.002 0.000 0.213 12 Q C 0.392 176.312 176.000 -0.134 0.000 0.874 12 Q CA -0.217 55.543 55.803 -0.073 0.000 0.965 12 Q CB 0.158 28.863 28.738 -0.056 0.000 1.074 12 Q HN 0.092 nan 8.270 nan 0.000 0.473 13 M N 0.424 119.915 119.600 -0.180 0.000 2.353 13 M HA -0.230 4.251 4.480 0.002 0.000 0.202 13 M C -1.258 174.817 176.300 -0.376 0.000 0.434 13 M CA 0.518 55.623 55.300 -0.326 0.000 0.477 13 M CB -1.218 31.170 32.600 -0.354 0.000 1.592 13 M HN 0.305 nan 8.290 nan 0.000 0.895 14 S N -0.501 114.953 115.700 -0.409 0.000 2.588 14 S HA 0.886 5.357 4.470 0.002 0.000 0.275 14 S C -0.609 173.758 174.600 -0.390 0.000 1.130 14 S CA -1.033 56.968 58.200 -0.332 0.000 0.855 14 S CB 1.747 64.862 63.200 -0.142 0.000 1.116 14 S HN 0.281 nan 8.310 nan 0.000 0.472 15 F N 2.244 122.127 119.950 -0.111 0.000 2.380 15 F HA 0.407 4.935 4.527 0.002 0.000 0.321 15 F C 1.770 177.567 175.800 -0.005 0.000 1.103 15 F CA -1.103 56.874 58.000 -0.038 0.000 1.067 15 F CB 0.829 39.908 39.000 0.131 0.000 1.265 15 F HN 0.797 nan 8.300 nan 0.000 0.517 16 N N -0.754 118.077 118.700 0.219 0.000 2.383 16 N HA 0.002 4.743 4.740 0.002 0.000 0.192 16 N C -0.125 175.457 175.510 0.121 0.000 1.141 16 N CA 0.285 53.408 53.050 0.121 0.000 0.851 16 N CB 0.219 38.750 38.487 0.073 0.000 0.976 16 N HN 0.545 nan 8.380 nan 0.000 0.465 17 T N -0.951 113.711 114.554 0.181 0.000 2.868 17 T HA 0.430 4.781 4.350 0.002 0.000 0.306 17 T C -0.571 174.305 174.700 0.292 0.000 1.224 17 T CA -0.654 61.547 62.100 0.169 0.000 1.012 17 T CB 1.478 70.402 68.868 0.094 0.000 1.221 17 T HN 0.008 nan 8.240 nan 0.000 0.499 18 K N 0.850 121.393 120.400 0.239 0.000 2.402 18 K HA 0.315 4.636 4.320 0.002 0.000 0.204 18 K C -0.806 175.955 176.600 0.268 0.000 1.056 18 K CA -0.130 56.286 56.287 0.215 0.000 1.069 18 K CB 0.637 33.195 32.500 0.097 0.000 0.888 18 K HN 0.551 nan 8.250 nan 0.000 0.546 19 D N 0.204 120.790 120.400 0.309 0.000 2.947 19 D HA 0.303 4.944 4.640 0.002 0.000 0.224 19 D C -1.393 175.000 176.300 0.156 0.000 1.230 19 D CA -0.485 53.682 54.000 0.279 0.000 0.871 19 D CB 1.332 42.215 40.800 0.138 0.000 1.671 19 D HN -0.110 nan 8.370 nan 0.000 0.507 20 I N 2.513 123.141 120.570 0.097 0.000 2.362 20 I HA 0.593 4.764 4.170 0.002 0.000 0.289 20 I C -0.130 175.953 176.117 -0.057 0.000 0.994 20 I CA -0.902 60.356 61.300 -0.070 0.000 1.158 20 I CB 1.810 39.662 38.000 -0.247 0.000 1.315 20 I HN 0.505 nan 8.210 nan 0.000 0.451 21 A N 8.213 130.997 122.820 -0.060 0.000 2.260 21 A HA 0.720 5.041 4.320 0.002 0.000 0.308 21 A C -0.454 176.994 177.584 -0.226 0.000 1.254 21 A CA -0.350 51.635 52.037 -0.087 0.000 0.874 21 A CB 0.230 19.215 19.000 -0.024 0.000 1.153 21 A HN 0.693 nan 8.150 nan 0.000 0.527 22 I N 2.639 123.006 120.570 -0.338 0.000 2.354 22 I HA 0.149 4.320 4.170 0.002 0.000 0.286 22 I C -0.415 175.553 176.117 -0.248 0.000 1.007 22 I CA -0.704 60.243 61.300 -0.589 0.000 1.167 22 I CB 1.525 39.057 38.000 -0.780 0.000 1.320 22 I HN 0.593 nan 8.210 nan 0.000 0.458 23 D N 5.851 126.180 120.400 -0.118 0.000 2.472 23 D HA -0.065 4.576 4.640 0.002 0.000 0.248 23 D C 1.041 177.314 176.300 -0.045 0.000 1.174 23 D CA 0.556 54.534 54.000 -0.037 0.000 0.883 23 D CB 1.044 41.858 40.800 0.023 0.000 1.149 23 D HN 0.409 nan 8.370 nan 0.000 0.488 24 K N 1.405 121.783 120.400 -0.037 0.000 2.280 24 K HA -0.093 4.228 4.320 0.002 0.000 0.202 24 K C 1.728 178.319 176.600 -0.015 0.000 1.047 24 K CA 0.835 57.106 56.287 -0.028 0.000 0.942 24 K CB 0.202 32.694 32.500 -0.014 0.000 0.739 24 K HN 0.242 nan 8.250 nan 0.000 0.457 25 S N 0.039 115.734 115.700 -0.007 0.000 2.447 25 S HA -0.066 4.405 4.470 0.002 0.000 0.233 25 S C 0.645 175.244 174.600 -0.002 0.000 1.006 25 S CA 0.327 58.526 58.200 -0.002 0.000 0.957 25 S CB -0.323 62.877 63.200 0.001 0.000 0.773 25 S HN 0.321 nan 8.310 nan 0.000 0.507 26 c N 3.262 121.865 118.600 0.005 0.000 2.648 26 c HA 0.180 4.751 4.570 0.002 0.000 0.419 26 c C 1.991 176.071 174.090 -0.016 0.000 1.352 26 c CA -0.644 55.690 56.329 0.009 0.000 1.816 26 c CB 0.203 42.755 42.510 0.069 0.000 2.598 26 c HN 0.401 nan 8.230 nan 0.000 0.598 27 K N 1.133 121.517 120.400 -0.027 0.000 2.001 27 K HA -0.056 4.265 4.320 0.002 0.000 0.208 27 K C 1.077 177.638 176.600 -0.064 0.000 1.048 27 K CA 1.400 57.665 56.287 -0.037 0.000 0.932 27 K CB -0.117 32.362 32.500 -0.034 0.000 0.715 27 K HN 0.917 nan 8.250 nan 0.000 0.437 28 T N -2.473 112.027 114.554 -0.090 0.000 2.916 28 T HA 0.554 4.905 4.350 0.002 0.000 0.292 28 T C -0.808 173.776 174.700 -0.192 0.000 1.055 28 T CA -0.866 61.134 62.100 -0.167 0.000 1.009 28 T CB 1.741 70.519 68.868 -0.150 0.000 1.118 28 T HN -0.008 nan 8.240 nan 0.000 0.497 29 F N 0.745 120.334 119.950 -0.602 0.000 2.540 29 F HA 0.623 5.151 4.527 0.002 0.000 0.317 29 F C -0.597 174.893 175.800 -0.516 0.000 1.104 29 F CA -0.404 57.254 58.000 -0.571 0.000 0.913 29 F CB 2.432 41.020 39.000 -0.687 0.000 1.170 29 F HN 0.741 nan 8.300 nan 0.000 0.450 30 T N 5.143 119.204 114.554 -0.822 0.000 2.786 30 T HA 0.529 4.880 4.350 0.002 0.000 0.283 30 T C -1.003 173.456 174.700 -0.401 0.000 0.992 30 T CA -0.529 61.309 62.100 -0.437 0.000 0.954 30 T CB 1.315 69.979 68.868 -0.340 0.000 0.934 30 T HN 0.307 nan 8.240 nan 0.000 0.440 31 V N 3.676 123.550 119.914 -0.066 0.000 2.370 31 V HA 0.407 4.528 4.120 0.002 0.000 0.279 31 V C 0.283 176.351 176.094 -0.043 0.000 1.029 31 V CA -0.731 61.560 62.300 -0.016 0.000 0.870 31 V CB 1.424 33.303 31.823 0.093 0.000 0.984 31 V HN 0.824 nan 8.190 nan 0.000 0.451 32 E N 3.738 123.899 120.200 -0.064 0.000 2.166 32 E HA 0.547 4.898 4.350 0.002 0.000 0.275 32 E C -1.595 174.998 176.600 -0.012 0.000 0.941 32 E CA -0.820 55.559 56.400 -0.035 0.000 0.784 32 E CB 1.915 31.588 29.700 -0.045 0.000 1.115 32 E HN 0.540 nan 8.360 nan 0.000 0.399 33 L N 4.242 125.481 121.223 0.027 0.000 2.333 33 L HA 0.455 4.796 4.340 0.002 0.000 0.280 33 L C -0.580 176.349 176.870 0.098 0.000 1.004 33 L CA -0.118 54.765 54.840 0.071 0.000 0.820 33 L CB 1.686 43.816 42.059 0.119 0.000 1.247 33 L HN 0.597 nan 8.230 nan 0.000 0.416 34 T N 0.448 115.066 114.554 0.107 0.000 2.942 34 T HA 0.473 4.824 4.350 0.002 0.000 0.289 34 T C -0.740 174.070 174.700 0.183 0.000 1.044 34 T CA -0.611 61.565 62.100 0.126 0.000 1.023 34 T CB 1.333 70.252 68.868 0.086 0.000 1.123 34 T HN 0.627 nan 8.240 nan 0.000 0.512 35 H N 1.584 120.710 119.070 0.094 0.000 2.860 35 H HA 0.477 5.034 4.556 0.002 0.000 0.312 35 H C -0.001 175.370 175.328 0.070 0.000 0.995 35 H CA -0.602 55.511 56.048 0.109 0.000 1.311 35 H CB 0.999 30.828 29.762 0.112 0.000 1.478 35 H HN 0.911 nan 8.280 nan 0.000 0.508 36 S N 2.705 118.544 115.700 0.231 0.000 2.634 36 S HA 0.682 5.153 4.470 0.002 0.000 0.261 36 S C 0.820 175.577 174.600 0.261 0.000 1.271 36 S CA 0.204 58.515 58.200 0.184 0.000 0.985 36 S CB 1.506 64.757 63.200 0.086 0.000 0.968 36 S HN 1.088 nan 8.310 nan 0.000 0.568 37 G N 0.476 109.363 108.800 0.145 0.000 2.587 37 G HA2 -0.087 3.874 3.960 0.002 0.000 0.212 37 G HA3 -0.087 3.874 3.960 0.002 0.000 0.212 37 G C 0.247 175.194 174.900 0.078 0.000 1.327 37 G CA 0.212 45.385 45.100 0.121 0.000 0.898 37 G HN 1.940 nan 8.290 nan 0.000 0.551 38 S N -1.348 114.380 115.700 0.047 0.000 2.787 38 S HA 0.511 4.982 4.470 0.002 0.000 0.255 38 S C 0.208 174.785 174.600 -0.039 0.000 1.051 38 S CA 0.007 58.206 58.200 -0.003 0.000 1.124 38 S CB 0.643 63.846 63.200 0.005 0.000 1.104 38 S HN 0.768 nan 8.310 nan 0.000 0.623 39 L N 4.509 125.708 121.223 -0.040 0.000 2.349 39 L HA 0.545 4.886 4.340 0.002 0.000 0.275 39 L C -2.108 174.660 176.870 -0.170 0.000 1.115 39 L CA -1.968 52.832 54.840 -0.067 0.000 0.820 39 L CB 0.134 42.179 42.059 -0.023 0.000 1.135 39 L HN 0.071 nan 8.230 nan 0.000 0.445 40 P HA 0.138 nan 4.420 nan 0.000 0.277 40 P C -0.067 177.164 177.300 -0.115 0.000 1.271 40 P CA -0.528 62.500 63.100 -0.121 0.000 0.795 40 P CB 0.629 32.297 31.700 -0.053 0.000 1.101 41 K N 0.928 121.287 120.400 -0.070 0.000 2.211 41 K HA -0.111 4.210 4.320 0.002 0.000 0.203 41 K C 1.183 177.867 176.600 0.141 0.000 1.050 41 K CA 1.433 57.717 56.287 -0.005 0.000 0.945 41 K CB -0.671 31.857 32.500 0.048 0.000 0.732 41 K HN 0.326 nan 8.250 nan 0.000 0.451 42 N N 1.196 119.982 118.700 0.143 0.000 2.467 42 N HA -0.057 4.684 4.740 0.002 0.000 0.184 42 N C 1.290 176.959 175.510 0.265 0.000 1.106 42 N CA 0.486 53.686 53.050 0.250 0.000 0.892 42 N CB 0.298 38.871 38.487 0.143 0.000 0.969 42 N HN 0.143 nan 8.380 nan 0.000 0.454 43 V N -0.039 119.942 119.914 0.113 0.000 2.690 43 V HA 0.214 4.335 4.120 0.002 0.000 0.240 43 V C 0.907 176.949 176.094 -0.086 0.000 1.078 43 V CA 0.809 63.147 62.300 0.063 0.000 1.102 43 V CB -0.113 31.718 31.823 0.013 0.000 0.800 43 V HN 0.287 nan 8.190 nan 0.000 0.479 44 M N 1.038 120.486 119.600 -0.252 0.000 3.718 44 M HA 0.546 5.027 4.480 0.002 0.000 0.421 44 M C -0.013 175.915 176.300 -0.621 0.000 1.795 44 M CA -0.346 54.693 55.300 -0.435 0.000 0.603 44 M CB 0.345 32.843 32.600 -0.169 0.000 1.428 44 M HN 0.153 nan 8.290 nan 0.000 0.514 45 G N 0.655 108.952 108.800 -0.838 0.000 2.467 45 G HA2 0.510 4.471 3.960 0.002 0.000 0.257 45 G HA3 0.510 4.471 3.960 0.002 0.000 0.257 45 G C -0.976 173.629 174.900 -0.493 0.000 1.227 45 G CA -0.164 44.687 45.100 -0.415 0.000 0.835 45 G HN 0.618 nan 8.290 nan 0.000 0.556 46 H N 0.552 119.723 119.070 0.167 0.000 2.717 46 H HA 0.344 4.901 4.556 0.001 0.000 0.366 46 H C -0.227 175.244 175.328 0.238 0.000 1.132 46 H CA -0.794 55.356 56.048 0.171 0.000 1.180 46 H CB 2.335 32.130 29.762 0.055 0.000 1.678 46 H HN 0.688 nan 8.280 nan 0.000 0.537 47 N N 1.842 120.775 118.700 0.388 0.000 2.545 47 N HA 0.446 5.187 4.740 0.002 0.000 0.289 47 N C -1.178 174.538 175.510 0.343 0.000 1.279 47 N CA -0.943 52.295 53.050 0.314 0.000 0.824 47 N CB 1.798 40.436 38.487 0.252 0.000 1.395 47 N HN 0.533 nan 8.380 nan 0.000 0.526 48 L N 0.113 121.472 121.223 0.226 0.000 2.376 48 L HA 0.672 5.013 4.340 0.002 0.000 0.275 48 L C -1.594 175.275 176.870 -0.002 0.000 0.987 48 L CA -0.756 54.167 54.840 0.138 0.000 0.828 48 L CB 1.376 43.444 42.059 0.015 0.000 1.249 48 L HN 0.391 nan 8.230 nan 0.000 0.409 49 V N 5.971 125.772 119.914 -0.188 0.000 2.540 49 V HA 0.491 4.612 4.120 0.002 0.000 0.302 49 V C -0.064 175.922 176.094 -0.181 0.000 1.035 49 V CA -0.473 61.645 62.300 -0.302 0.000 0.873 49 V CB 1.865 33.236 31.823 -0.753 0.000 0.992 49 V HN 0.578 nan 8.190 nan 0.000 0.428 50 I N 4.372 124.905 120.570 -0.062 0.000 2.377 50 I HA 0.718 4.889 4.170 0.002 0.000 0.293 50 I C 0.228 176.410 176.117 0.108 0.000 0.987 50 I CA 0.167 61.482 61.300 0.024 0.000 1.185 50 I CB 1.911 39.797 38.000 -0.189 0.000 1.341 50 I HN 0.877 nan 8.210 nan 0.000 0.455 51 S N 4.535 120.395 115.700 0.267 0.000 2.672 51 S HA 0.482 4.953 4.470 0.002 0.000 0.271 51 S C -0.928 173.882 174.600 0.350 0.000 1.171 51 S CA -1.240 57.134 58.200 0.290 0.000 0.817 51 S CB 1.392 64.784 63.200 0.320 0.000 1.150 51 S HN 0.432 nan 8.310 nan 0.000 0.478 52 K N 0.941 121.483 120.400 0.236 0.000 2.436 52 K HA 0.082 4.403 4.320 0.002 0.000 0.275 52 K C 1.130 177.723 176.600 -0.011 0.000 0.999 52 K CA 0.106 56.392 56.287 -0.002 0.000 0.980 52 K CB 0.352 32.813 32.500 -0.065 0.000 0.919 52 K HN 0.778 nan 8.250 nan 0.000 0.484 53 E N 2.183 122.334 120.200 -0.081 0.000 2.130 53 E HA -0.261 4.090 4.350 0.002 0.000 0.196 53 E C 1.516 178.064 176.600 -0.087 0.000 0.998 53 E CA 1.692 58.054 56.400 -0.064 0.000 0.806 53 E CB 0.063 29.715 29.700 -0.080 0.000 0.738 53 E HN 0.713 nan 8.360 nan 0.000 0.459 54 A N 0.267 123.033 122.820 -0.089 0.000 2.168 54 A HA -0.107 4.214 4.320 0.002 0.000 0.215 54 A C 1.277 178.814 177.584 -0.079 0.000 1.152 54 A CA 1.176 53.164 52.037 -0.082 0.000 0.716 54 A CB 0.084 19.041 19.000 -0.072 0.000 0.794 54 A HN 0.156 nan 8.150 nan 0.000 0.465 55 D N -1.002 119.358 120.400 -0.067 0.000 2.360 55 D HA 0.115 4.756 4.640 0.002 0.000 0.210 55 D C 1.842 178.068 176.300 -0.124 0.000 1.047 55 D CA 0.229 54.199 54.000 -0.051 0.000 0.854 55 D CB -0.049 40.760 40.800 0.016 0.000 0.936 55 D HN 0.426 nan 8.370 nan 0.000 0.514 56 M N 0.033 119.480 119.600 -0.255 0.000 2.065 56 M HA -0.224 4.257 4.480 0.002 0.000 0.259 56 M C 2.195 178.075 176.300 -0.701 0.000 1.069 56 M CA 1.516 56.378 55.300 -0.729 0.000 1.110 56 M CB -0.262 31.860 32.600 -0.797 0.000 1.328 56 M HN -0.089 nan 8.290 nan 0.000 0.405 57 Q N 0.509 120.075 119.800 -0.390 0.000 2.079 57 Q HA -0.075 4.266 4.340 0.002 0.000 0.200 57 Q C -0.831 175.084 176.000 -0.142 0.000 0.974 57 Q CA 1.891 57.548 55.803 -0.243 0.000 0.840 57 Q CB -1.384 27.260 28.738 -0.158 0.000 0.898 57 Q HN 0.214 nan 8.270 nan 0.000 0.430 58 P HA -0.128 nan 4.420 nan 0.000 0.216 58 P C 0.919 178.210 177.300 -0.015 0.000 1.150 58 P CA 1.276 64.347 63.100 -0.049 0.000 0.837 58 P CB -0.076 31.602 31.700 -0.037 0.000 0.786 59 I N -0.665 119.904 120.570 -0.003 0.000 2.179 59 I HA -0.265 3.906 4.170 0.002 0.000 0.242 59 I C 2.343 178.535 176.117 0.124 0.000 1.088 59 I CA 1.574 62.931 61.300 0.095 0.000 1.357 59 I CB -0.840 37.305 38.000 0.242 0.000 1.051 59 I HN -0.087 nan 8.210 nan 0.000 0.409 60 A N 0.259 123.136 122.820 0.095 0.000 1.902 60 A HA -0.216 4.105 4.320 0.002 0.000 0.217 60 A C 2.377 179.995 177.584 0.057 0.000 1.181 60 A CA 2.513 54.633 52.037 0.138 0.000 0.623 60 A CB -1.132 17.906 19.000 0.064 0.000 0.818 60 A HN 0.397 nan 8.150 nan 0.000 0.443 61 T N 0.021 114.582 114.554 0.013 0.000 2.746 61 T HA -0.119 4.232 4.350 0.002 0.000 0.267 61 T C 1.462 176.172 174.700 0.018 0.000 1.039 61 T CA 1.535 63.637 62.100 0.003 0.000 1.142 61 T CB -0.373 68.488 68.868 -0.012 0.000 0.866 61 T HN 0.423 nan 8.240 nan 0.000 0.444 62 D N 0.602 121.019 120.400 0.028 0.000 2.269 62 D HA 0.032 4.673 4.640 0.002 0.000 0.208 62 D C 2.238 178.564 176.300 0.045 0.000 0.963 62 D CA 0.626 54.644 54.000 0.030 0.000 0.864 62 D CB -0.442 40.375 40.800 0.029 0.000 0.936 62 D HN 0.488 nan 8.370 nan 0.000 0.505 63 G N 0.223 109.065 108.800 0.070 0.000 2.464 63 G HA2 -0.104 3.857 3.960 0.002 0.000 0.217 63 G HA3 -0.104 3.857 3.960 0.002 0.000 0.217 63 G C 1.768 176.756 174.900 0.146 0.000 1.138 63 G CA -0.055 45.107 45.100 0.104 0.000 0.793 63 G HN 0.234 nan 8.290 nan 0.000 0.539 64 L N 1.687 122.959 121.223 0.082 0.000 2.021 64 L HA -0.191 4.150 4.340 0.002 0.000 0.215 64 L C 3.091 180.028 176.870 0.111 0.000 1.074 64 L CA 1.866 56.740 54.840 0.057 0.000 0.760 64 L CB -0.339 41.715 42.059 -0.008 0.000 0.889 64 L HN 0.392 nan 8.230 nan 0.000 0.433 65 S N -1.213 114.524 115.700 0.062 0.000 2.558 65 S HA 0.156 4.627 4.470 0.002 0.000 0.217 65 S C 1.903 176.510 174.600 0.013 0.000 0.975 65 S CA 0.304 58.524 58.200 0.033 0.000 0.912 65 S CB 0.082 63.291 63.200 0.014 0.000 0.776 65 S HN 0.319 nan 8.310 nan 0.000 0.526 66 A N 1.733 124.563 122.820 0.018 0.000 1.968 66 A HA 0.516 4.837 4.320 0.002 0.000 0.217 66 A C 1.513 179.010 177.584 -0.144 0.000 1.169 66 A CA 0.717 52.727 52.037 -0.044 0.000 0.638 66 A CB -1.206 17.774 19.000 -0.032 0.000 0.812 66 A HN 1.571 nan 8.150 nan 0.000 0.446 67 G N -1.709 106.948 108.800 -0.238 0.000 2.746 67 G HA2 -0.150 3.810 3.960 0.002 0.000 0.685 67 G HA3 -0.150 3.810 3.960 0.002 0.000 0.685 67 G C 0.450 174.735 174.900 -1.025 0.000 1.350 67 G CA -0.172 44.614 45.100 -0.525 0.000 0.837 67 G HN 0.758 nan 8.290 nan 0.000 0.564 68 I N -0.390 119.555 120.570 -1.041 0.000 2.830 68 I HA -0.013 4.157 4.170 0.002 0.000 0.263 68 I C 2.076 177.983 176.117 -0.349 0.000 1.230 68 I CA 1.821 62.633 61.300 -0.814 0.000 1.480 68 I CB -0.026 37.769 38.000 -0.341 0.000 1.095 68 I HN 0.675 nan 8.210 nan 0.000 0.455 69 D N 0.926 121.164 120.400 -0.272 0.000 2.219 69 D HA -0.178 4.463 4.640 0.002 0.000 0.205 69 D C 1.475 177.705 176.300 -0.116 0.000 0.970 69 D CA 1.273 55.187 54.000 -0.143 0.000 0.851 69 D CB 0.173 40.904 40.800 -0.114 0.000 0.943 69 D HN 0.216 nan 8.370 nan 0.000 0.488 70 K N -0.193 120.108 120.400 -0.165 0.000 2.514 70 K HA 0.111 4.432 4.320 0.002 0.000 0.207 70 K C -0.253 176.284 176.600 -0.106 0.000 1.035 70 K CA -0.120 56.104 56.287 -0.105 0.000 1.113 70 K CB 0.837 33.278 32.500 -0.098 0.000 0.846 70 K HN -0.102 nan 8.250 nan 0.000 0.491 71 Q N -0.925 118.806 119.800 -0.115 0.000 2.494 71 Q HA -0.239 4.101 4.340 0.002 0.000 0.266 71 Q C -0.892 175.123 176.000 0.024 0.000 1.053 71 Q CA 0.787 56.579 55.803 -0.018 0.000 1.029 71 Q CB -2.939 25.842 28.738 0.071 0.000 1.423 71 Q HN 0.566 nan 8.270 nan 0.000 0.516 72 Y N -2.464 117.804 120.300 -0.053 0.000 3.108 72 Y HA -0.153 4.398 4.550 0.001 0.000 0.208 72 Y C -0.075 175.787 175.900 -0.064 0.000 1.245 72 Y CA 0.737 58.792 58.100 -0.074 0.000 1.171 72 Y CB -0.914 37.490 38.460 -0.094 0.000 1.331 72 Y HN 0.328 nan 8.280 nan 0.000 0.534 73 L N 0.233 121.456 121.223 -0.000 0.000 2.464 73 L HA 0.396 4.737 4.340 0.002 0.000 0.266 73 L C -0.009 176.837 176.870 -0.041 0.000 0.965 73 L CA -1.680 53.132 54.840 -0.047 0.000 0.833 73 L CB 1.852 43.776 42.059 -0.225 0.000 1.296 73 L HN 0.153 nan 8.230 nan 0.000 0.405 74 K N 1.695 122.089 120.400 -0.009 0.000 2.412 74 K HA 0.045 4.366 4.320 0.002 0.000 0.281 74 K C -0.446 176.146 176.600 -0.013 0.000 1.027 74 K CA -0.136 56.148 56.287 -0.006 0.000 0.989 74 K CB 0.414 32.920 32.500 0.011 0.000 0.935 74 K HN 0.564 nan 8.250 nan 0.000 0.475 75 D N 2.742 123.135 120.400 -0.011 0.000 2.450 75 D HA 0.134 4.775 4.640 0.002 0.000 0.247 75 D C 0.814 177.120 176.300 0.011 0.000 1.162 75 D CA 1.861 55.860 54.000 -0.002 0.000 0.879 75 D CB 0.452 41.251 40.800 -0.001 0.000 1.163 75 D HN 0.728 nan 8.370 nan 0.000 0.472 76 G N 3.332 112.145 108.800 0.022 0.000 2.143 76 G HA2 -0.287 3.674 3.960 0.002 0.000 0.248 76 G HA3 -0.287 3.674 3.960 0.002 0.000 0.248 76 G C 0.183 175.101 174.900 0.030 0.000 0.991 76 G CA 0.065 45.182 45.100 0.029 0.000 0.689 76 G HN 0.693 nan 8.290 nan 0.000 0.522 77 D N 0.551 120.967 120.400 0.027 0.000 2.412 77 D HA 0.427 5.068 4.640 0.002 0.000 0.257 77 D C 1.570 177.896 176.300 0.044 0.000 1.217 77 D CA 0.672 54.692 54.000 0.032 0.000 0.897 77 D CB 0.758 41.577 40.800 0.031 0.000 1.132 77 D HN 0.445 nan 8.370 nan 0.000 0.493 78 A N 5.112 127.958 122.820 0.042 0.000 2.119 78 A HA -0.123 4.198 4.320 0.002 0.000 0.217 78 A C 2.015 179.633 177.584 0.057 0.000 1.153 78 A CA 0.747 52.812 52.037 0.047 0.000 0.692 78 A CB 0.002 19.025 19.000 0.040 0.000 0.799 78 A HN 0.623 nan 8.150 nan 0.000 0.458 79 R N -0.746 119.792 120.500 0.063 0.000 2.236 79 R HA 0.083 4.424 4.340 0.002 0.000 0.208 79 R C -0.201 176.160 176.300 0.101 0.000 1.036 79 R CA 0.215 56.363 56.100 0.080 0.000 1.001 79 R CB -0.098 30.247 30.300 0.075 0.000 0.896 79 R HN 0.292 nan 8.270 nan 0.000 0.464 80 V N 1.734 121.701 119.914 0.090 0.000 2.427 80 V HA 0.044 4.165 4.120 0.002 0.000 0.268 80 V C 1.345 177.472 176.094 0.055 0.000 1.046 80 V CA 0.157 62.511 62.300 0.090 0.000 0.970 80 V CB 1.242 33.114 31.823 0.080 0.000 1.001 80 V HN 0.175 nan 8.190 nan 0.000 0.476 81 I N 3.652 124.225 120.570 0.005 0.000 2.400 81 I HA 0.230 4.401 4.170 0.002 0.000 0.248 81 I C 1.061 177.075 176.117 -0.172 0.000 1.109 81 I CA 1.157 62.403 61.300 -0.089 0.000 1.425 81 I CB 0.225 38.116 38.000 -0.181 0.000 1.094 81 I HN 0.720 nan 8.210 nan 0.000 0.425 82 A N -0.428 122.263 122.820 -0.215 0.000 2.604 82 A HA 0.684 5.005 4.320 0.002 0.000 0.295 82 A C -1.440 176.119 177.584 -0.041 0.000 1.067 82 A CA -0.411 51.506 52.037 -0.200 0.000 0.683 82 A CB 0.909 19.587 19.000 -0.536 0.000 1.281 82 A HN 0.448 nan 8.150 nan 0.000 0.407 83 H N -1.468 117.558 119.070 -0.073 0.000 3.064 83 H HA 0.753 5.310 4.556 0.001 0.000 0.352 83 H C -0.284 175.044 175.328 0.001 0.000 1.260 83 H CA -0.060 55.957 56.048 -0.051 0.000 1.160 83 H CB 0.902 30.635 29.762 -0.048 0.000 1.879 83 H HN 0.926 nan 8.280 nan 0.000 0.544 84 T N -0.516 114.063 114.554 0.042 0.000 2.862 84 T HA 0.404 4.755 4.350 0.002 0.000 0.276 84 T C 0.183 174.999 174.700 0.193 0.000 0.974 84 T CA -1.138 60.984 62.100 0.036 0.000 0.966 84 T CB 0.929 69.847 68.868 0.084 0.000 1.072 84 T HN 0.661 nan 8.240 nan 0.000 0.538 85 K N 0.195 120.674 120.400 0.132 0.000 2.230 85 K HA 0.373 4.694 4.320 0.002 0.000 0.253 85 K C -0.407 176.309 176.600 0.193 0.000 1.008 85 K CA -0.668 55.719 56.287 0.168 0.000 0.910 85 K CB 0.482 33.045 32.500 0.105 0.000 0.994 85 K HN 0.362 nan 8.250 nan 0.000 0.495 86 V N 4.064 124.095 119.914 0.195 0.000 2.470 86 V HA 0.108 4.229 4.120 0.002 0.000 0.276 86 V C 0.342 176.544 176.094 0.179 0.000 1.040 86 V CA -0.077 62.361 62.300 0.230 0.000 1.008 86 V CB -0.424 31.571 31.823 0.286 0.000 0.990 86 V HN 0.529 nan 8.190 nan 0.000 0.477 87 I N 2.414 123.101 120.570 0.194 0.000 2.693 87 I HA 1.006 5.177 4.170 0.002 0.000 0.303 87 I C 0.418 176.596 176.117 0.102 0.000 1.025 87 I CA -0.549 60.837 61.300 0.144 0.000 1.086 87 I CB 2.156 40.254 38.000 0.164 0.000 1.268 87 I HN 0.559 nan 8.210 nan 0.000 0.440 88 G N 2.118 110.882 108.800 -0.060 0.000 2.820 88 G HA2 0.673 4.634 3.960 0.002 0.000 0.291 88 G HA3 0.673 4.634 3.960 0.002 0.000 0.291 88 G C -0.633 173.917 174.900 -0.583 0.000 1.323 88 G CA -0.791 44.093 45.100 -0.361 0.000 1.055 88 G HN 1.024 nan 8.290 nan 0.000 0.520 89 A N -1.373 120.968 122.820 -0.799 0.000 2.566 89 A HA 0.484 4.805 4.320 0.002 0.000 0.245 89 A C 1.596 179.094 177.584 -0.142 0.000 1.056 89 A CA 1.477 53.247 52.037 -0.446 0.000 0.757 89 A CB -0.612 18.240 19.000 -0.246 0.000 0.979 89 A HN 2.597 nan 8.150 nan 0.000 0.508 90 G N 1.780 110.568 108.800 -0.020 0.000 2.199 90 G HA2 -0.204 3.756 3.960 0.002 0.000 0.254 90 G HA3 -0.204 3.756 3.960 0.002 0.000 0.254 90 G C 0.047 174.958 174.900 0.018 0.000 0.982 90 G CA 0.591 45.696 45.100 0.008 0.000 0.632 90 G HN 0.879 nan 8.290 nan 0.000 0.529 91 E N 0.288 120.501 120.200 0.022 0.000 2.239 91 E HA 0.663 5.014 4.350 0.002 0.000 0.261 91 E C 0.157 176.802 176.600 0.075 0.000 1.016 91 E CA -0.583 55.839 56.400 0.037 0.000 0.882 91 E CB 1.090 30.805 29.700 0.025 0.000 1.190 91 E HN 0.543 nan 8.360 nan 0.000 0.415 92 K N 0.512 120.950 120.400 0.063 0.000 2.532 92 K HA 0.621 4.942 4.320 0.002 0.000 0.265 92 K C -1.638 174.995 176.600 0.055 0.000 0.948 92 K CA -0.880 55.448 56.287 0.069 0.000 0.842 92 K CB 2.219 34.749 32.500 0.049 0.000 1.392 92 K HN 0.345 nan 8.250 nan 0.000 0.436 93 D N 0.186 120.621 120.400 0.057 0.000 2.602 93 D HA 0.473 5.114 4.640 0.002 0.000 0.236 93 D C -1.729 174.585 176.300 0.023 0.000 1.209 93 D CA -0.165 53.858 54.000 0.039 0.000 0.831 93 D CB 2.408 43.240 40.800 0.054 0.000 1.478 93 D HN 0.713 nan 8.370 nan 0.000 0.438 94 S N 0.230 115.931 115.700 0.002 0.000 2.569 94 S HA 0.788 5.259 4.470 0.002 0.000 0.280 94 S C -1.571 173.019 174.600 -0.016 0.000 1.111 94 S CA -0.765 57.428 58.200 -0.012 0.000 0.887 94 S CB 1.698 64.879 63.200 -0.032 0.000 1.095 94 S HN 0.483 nan 8.310 nan 0.000 0.476 95 V N 1.335 121.250 119.914 0.001 0.000 2.841 95 V HA 0.779 4.900 4.120 0.002 0.000 0.310 95 V C -1.136 175.007 176.094 0.080 0.000 1.090 95 V CA -0.090 62.224 62.300 0.024 0.000 0.930 95 V CB 2.324 34.152 31.823 0.008 0.000 1.014 95 V HN 1.157 nan 8.190 nan 0.000 0.425 96 T N 7.440 122.033 114.554 0.064 0.000 2.807 96 T HA 0.754 5.105 4.350 0.002 0.000 0.279 96 T C -0.896 173.871 174.700 0.111 0.000 0.993 96 T CA -0.118 61.988 62.100 0.010 0.000 0.970 96 T CB 0.925 69.753 68.868 -0.066 0.000 0.950 96 T HN 0.696 nan 8.240 nan 0.000 0.441 97 F N -0.565 119.387 119.950 0.004 0.000 2.629 97 F HA 0.725 5.253 4.527 0.001 0.000 0.316 97 F C -0.897 174.916 175.800 0.021 0.000 1.081 97 F CA -1.570 56.435 58.000 0.008 0.000 0.954 97 F CB 0.735 39.739 39.000 0.008 0.000 1.337 97 F HN 0.170 nan 8.300 nan 0.000 0.474 98 D N 1.570 122.051 120.400 0.136 0.000 2.339 98 D HA 0.200 4.841 4.640 0.002 0.000 0.256 98 D C 1.228 177.574 176.300 0.078 0.000 1.214 98 D CA 0.005 54.031 54.000 0.043 0.000 0.877 98 D CB 1.942 42.783 40.800 0.068 0.000 1.111 98 D HN 0.487 nan 8.370 nan 0.000 0.478 99 V N 2.683 122.565 119.914 -0.053 0.000 2.720 99 V HA -0.245 3.876 4.120 0.002 0.000 0.256 99 V C 2.421 178.526 176.094 0.018 0.000 1.082 99 V CA 2.019 64.303 62.300 -0.026 0.000 1.101 99 V CB -0.505 31.276 31.823 -0.071 0.000 0.693 99 V HN 0.644 nan 8.190 nan 0.000 0.479 100 S N 0.164 115.878 115.700 0.022 0.000 2.419 100 S HA -0.257 4.214 4.470 0.002 0.000 0.233 100 S C 1.903 176.522 174.600 0.033 0.000 1.016 100 S CA 1.442 59.657 58.200 0.024 0.000 0.974 100 S CB -0.447 62.767 63.200 0.024 0.000 0.786 100 S HN 0.654 nan 8.310 nan 0.000 0.492 101 K N -0.052 120.379 120.400 0.052 0.000 2.280 101 K HA 0.061 4.382 4.320 0.002 0.000 0.202 101 K C -0.366 176.212 176.600 -0.037 0.000 1.047 101 K CA 0.378 56.686 56.287 0.035 0.000 0.942 101 K CB -0.313 32.224 32.500 0.063 0.000 0.739 101 K HN 0.303 nan 8.250 nan 0.000 0.457 102 L N 1.564 122.724 121.223 -0.106 0.000 2.312 102 L HA 0.142 4.483 4.340 0.002 0.000 0.287 102 L C -0.090 176.784 176.870 0.006 0.000 1.091 102 L CA -0.326 54.326 54.840 -0.313 0.000 0.846 102 L CB 0.011 41.840 42.059 -0.382 0.000 1.219 102 L HN -0.001 nan 8.230 nan 0.000 0.439 103 A N 3.735 126.682 122.820 0.212 0.000 2.491 103 A HA 0.540 4.861 4.320 0.002 0.000 0.261 103 A C 0.802 178.530 177.584 0.240 0.000 1.101 103 A CA -0.069 52.097 52.037 0.215 0.000 0.772 103 A CB -0.127 18.998 19.000 0.208 0.000 1.043 103 A HN 0.819 nan 8.150 nan 0.000 0.501 104 A N 2.386 125.285 122.820 0.133 0.000 2.511 104 A HA 0.493 4.814 4.320 0.002 0.000 0.242 104 A C 1.622 179.257 177.584 0.084 0.000 1.069 104 A CA 0.703 52.803 52.037 0.104 0.000 0.763 104 A CB -0.463 18.573 19.000 0.061 0.000 1.001 104 A HN 2.715 nan 8.150 nan 0.000 0.498 105 G N 1.059 109.900 108.800 0.068 0.000 2.175 105 G HA2 -0.180 3.781 3.960 0.002 0.000 0.244 105 G HA3 -0.180 3.781 3.960 0.002 0.000 0.244 105 G C 0.070 174.969 174.900 -0.002 0.000 0.982 105 G CA 0.631 45.749 45.100 0.030 0.000 0.641 105 G HN 0.980 nan 8.290 nan 0.000 0.527 106 E N 0.473 120.671 120.200 -0.004 0.000 2.212 106 E HA 0.664 5.015 4.350 0.002 0.000 0.270 106 E C -0.062 176.337 176.600 -0.335 0.000 0.956 106 E CA -0.818 55.476 56.400 -0.177 0.000 0.825 106 E CB 0.643 30.212 29.700 -0.218 0.000 1.167 106 E HN 0.044 nan 8.360 nan 0.000 0.400 107 K N 2.661 122.810 120.400 -0.418 0.000 2.211 107 K HA 0.308 4.629 4.320 0.002 0.000 0.275 107 K C -1.046 175.241 176.600 -0.521 0.000 1.024 107 K CA -0.373 55.725 56.287 -0.315 0.000 0.887 107 K CB 0.643 33.041 32.500 -0.169 0.000 1.084 107 K HN 0.449 nan 8.250 nan 0.000 0.463 108 Y N -0.531 119.786 120.300 0.029 0.000 2.485 108 Y HA 0.603 5.154 4.550 0.001 0.000 0.345 108 Y C 0.798 176.741 175.900 0.073 0.000 0.998 108 Y CA -0.681 57.448 58.100 0.048 0.000 1.059 108 Y CB 2.571 41.057 38.460 0.044 0.000 1.234 108 Y HN 0.707 nan 8.280 nan 0.000 0.461 109 G N 1.243 110.204 108.800 0.267 0.000 2.694 109 G HA2 0.634 4.595 3.960 0.002 0.000 0.290 109 G HA3 0.634 4.595 3.960 0.002 0.000 0.290 109 G C -1.989 173.125 174.900 0.357 0.000 1.386 109 G CA -0.855 44.381 45.100 0.226 0.000 0.872 109 G HN 0.489 nan 8.290 nan 0.000 0.475 110 F N -0.461 119.594 119.950 0.174 0.000 2.561 110 F HA 0.920 5.448 4.527 0.001 0.000 0.321 110 F C -0.957 175.037 175.800 0.323 0.000 1.065 110 F CA -2.005 56.086 58.000 0.153 0.000 0.934 110 F CB 1.931 40.895 39.000 -0.060 0.000 1.215 110 F HN 0.645 nan 8.300 nan 0.000 0.471 111 F N 0.207 120.305 119.950 0.247 0.000 2.741 111 F HA 0.634 5.162 4.527 0.002 0.000 0.313 111 F C -1.684 174.390 175.800 0.457 0.000 1.153 111 F CA -2.096 56.069 58.000 0.276 0.000 0.931 111 F CB 0.603 39.680 39.000 0.128 0.000 1.335 111 F HN 0.873 nan 8.300 nan 0.000 0.460 112 C N 1.870 121.483 119.300 0.522 0.000 2.319 112 C HA 0.652 5.113 4.460 0.002 0.000 0.335 112 C C 1.285 176.498 174.990 0.372 0.000 1.274 112 C CA 0.420 59.658 59.018 0.366 0.000 1.806 112 C CB 0.277 28.209 27.740 0.321 0.000 2.329 112 C HN 1.012 nan 8.230 nan 0.000 0.524 113 S N 4.307 120.145 115.700 0.230 0.000 2.556 113 S HA 0.152 4.623 4.470 0.002 0.000 0.216 113 S C 0.178 174.832 174.600 0.091 0.000 0.970 113 S CA -0.294 58.065 58.200 0.265 0.000 0.912 113 S CB -0.357 62.980 63.200 0.229 0.000 0.790 113 S HN 0.774 nan 8.310 nan 0.000 0.504 114 F N 4.120 123.982 119.950 -0.148 0.000 2.608 114 F HA 0.305 4.834 4.527 0.003 0.000 0.380 114 F C -2.422 173.013 175.800 -0.608 0.000 1.083 114 F CA -2.013 55.640 58.000 -0.578 0.000 1.266 114 F CB 0.100 38.657 39.000 -0.739 0.000 1.076 114 F HN 0.034 nan 8.300 nan 0.000 0.574 115 P HA 0.062 nan 4.420 nan 0.000 0.255 115 P C 0.463 177.733 177.300 -0.050 0.000 1.161 115 P CA 1.845 64.702 63.100 -0.406 0.000 0.768 115 P CB 0.062 31.434 31.700 -0.546 0.000 0.746 116 G N 2.484 111.306 108.800 0.037 0.000 2.225 116 G HA2 -0.337 3.624 3.960 0.002 0.000 0.254 116 G HA3 -0.337 3.624 3.960 0.002 0.000 0.254 116 G C 1.077 176.129 174.900 0.253 0.000 0.988 116 G CA 0.212 45.392 45.100 0.134 0.000 0.625 116 G HN 0.665 nan 8.290 nan 0.000 0.527 117 H N -0.349 118.790 119.070 0.115 0.000 2.462 117 H HA 0.226 4.783 4.556 0.001 0.000 0.292 117 H C 2.632 178.004 175.328 0.075 0.000 1.049 117 H CA 0.666 56.771 56.048 0.094 0.000 1.334 117 H CB 0.288 30.134 29.762 0.141 0.000 1.404 117 H HN 0.477 nan 8.280 nan 0.000 0.544 118 I N 1.565 122.277 120.570 0.237 0.000 2.423 118 I HA -0.285 3.886 4.170 0.002 0.000 0.254 118 I C 2.419 178.582 176.117 0.077 0.000 1.151 118 I CA 1.189 62.597 61.300 0.180 0.000 1.421 118 I CB -0.047 38.027 38.000 0.124 0.000 1.079 118 I HN 0.235 nan 8.210 nan 0.000 0.431 119 S N 0.528 116.261 115.700 0.054 0.000 2.400 119 S HA -0.182 4.289 4.470 0.002 0.000 0.232 119 S C 1.757 176.357 174.600 0.000 0.000 1.025 119 S CA 1.241 59.450 58.200 0.015 0.000 0.993 119 S CB -0.198 63.011 63.200 0.014 0.000 0.808 119 S HN 0.445 nan 8.310 nan 0.000 0.478 120 M N -0.079 119.517 119.600 -0.005 0.000 2.449 120 M HA 0.435 4.916 4.480 0.002 0.000 0.262 120 M C 0.401 176.675 176.300 -0.042 0.000 1.152 120 M CA 0.575 55.850 55.300 -0.041 0.000 1.104 120 M CB -0.348 32.199 32.600 -0.088 0.000 1.416 120 M HN 0.332 nan 8.290 nan 0.000 0.519 121 M N 2.357 121.949 119.600 -0.013 0.000 2.561 121 M HA 0.286 4.767 4.480 0.002 0.000 0.266 121 M C -0.542 175.910 176.300 0.252 0.000 1.080 121 M CA -0.125 55.178 55.300 0.005 0.000 0.993 121 M CB 0.386 32.809 32.600 -0.295 0.000 1.303 121 M HN 0.028 nan 8.290 nan 0.000 0.462 122 K N -0.206 120.259 120.400 0.107 0.000 2.548 122 K HA 0.982 5.303 4.320 0.002 0.000 0.282 122 K C -0.765 175.550 176.600 -0.475 0.000 1.006 122 K CA -1.095 55.121 56.287 -0.119 0.000 0.892 122 K CB 2.326 34.806 32.500 -0.035 0.000 1.499 122 K HN 0.337 nan 8.250 nan 0.000 0.433 123 G N -0.037 108.228 108.800 -0.893 0.000 2.548 123 G HA2 0.491 4.452 3.960 0.002 0.000 0.301 123 G HA3 0.491 4.452 3.960 0.002 0.000 0.301 123 G C -1.357 173.303 174.900 -0.400 0.000 1.349 123 G CA -0.547 44.078 45.100 -0.791 0.000 0.792 123 G HN 0.801 nan 8.290 nan 0.000 0.481 124 T N -2.220 112.331 114.554 -0.005 0.000 2.943 124 T HA 0.698 5.049 4.350 0.002 0.000 0.284 124 T C -0.563 174.311 174.700 0.290 0.000 1.015 124 T CA -0.736 61.441 62.100 0.129 0.000 1.042 124 T CB 1.915 70.832 68.868 0.082 0.000 1.055 124 T HN 0.711 nan 8.240 nan 0.000 0.500 125 V N 2.058 122.116 119.914 0.239 0.000 2.384 125 V HA 0.507 4.628 4.120 0.002 0.000 0.287 125 V C 0.061 176.229 176.094 0.124 0.000 1.020 125 V CA -0.624 61.785 62.300 0.182 0.000 0.850 125 V CB 1.533 33.468 31.823 0.187 0.000 0.987 125 V HN 1.140 nan 8.190 nan 0.000 0.436 126 T N 6.491 121.079 114.554 0.056 0.000 2.792 126 T HA 0.583 4.934 4.350 0.002 0.000 0.280 126 T C -0.298 174.396 174.700 -0.010 0.000 0.990 126 T CA -0.334 61.789 62.100 0.037 0.000 0.960 126 T CB 0.989 69.876 68.868 0.031 0.000 0.939 126 T HN 0.346 nan 8.240 nan 0.000 0.439 127 L N 4.774 126.001 121.223 0.008 0.000 2.290 127 L HA 0.524 4.865 4.340 0.002 0.000 0.284 127 L C 0.547 177.407 176.870 -0.015 0.000 1.078 127 L CA -0.445 54.382 54.840 -0.022 0.000 0.815 127 L CB 0.529 42.593 42.059 0.008 0.000 1.162 127 L HN 0.638 nan 8.230 nan 0.000 0.435 128 K N 0.000 120.381 120.400 -0.032 0.000 2.780 128 K HA 0.000 4.321 4.320 0.002 0.000 0.191 128 K CA 0.000 56.278 56.287 -0.016 0.000 0.838 128 K CB 0.000 32.492 32.500 -0.014 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543