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 3i7u_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKKEFSAGGV LFKDGEVLLI KTPSNVWSFP KGNIEPGEKP EETAVREVWE DATA SEQUENCE ETGVKGEILD YIGEIHYWYT LKGERIFKTV KYYLMKYKEG EPRPSWEVKD DATA SEQUENCE AKFFPIKEAK KLLKYKGDKE IFEKALKLKE KFK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.343 176.300 0.072 0.000 1.140 1 M CA 0.000 55.356 55.300 0.093 0.000 0.988 1 M CB 0.000 32.708 32.600 0.180 0.000 1.302 2 K N 0.228 120.662 120.400 0.056 0.000 2.533 2 K HA 0.716 5.036 4.320 0.000 0.000 0.284 2 K C -1.999 174.563 176.600 -0.063 0.000 1.025 2 K CA -1.167 55.124 56.287 0.006 0.000 0.900 2 K CB 2.800 35.297 32.500 -0.004 0.000 1.519 2 K HN 0.779 nan 8.250 nan 0.000 0.432 3 K N 0.745 121.088 120.400 -0.095 0.000 2.203 3 K HA 0.221 4.541 4.320 0.000 0.000 0.251 3 K C -1.386 175.042 176.600 -0.287 0.000 0.944 3 K CA -0.514 55.633 56.287 -0.234 0.000 0.829 3 K CB 1.907 34.256 32.500 -0.253 0.000 1.125 3 K HN 0.674 nan 8.250 nan 0.000 0.430 4 E N 3.181 123.118 120.200 -0.437 0.000 2.222 4 E HA 0.305 4.655 4.350 0.000 0.000 0.267 4 E C -1.605 174.707 176.600 -0.481 0.000 0.884 4 E CA -0.740 55.476 56.400 -0.307 0.000 0.764 4 E CB 0.877 30.469 29.700 -0.181 0.000 1.169 4 E HN 0.358 nan 8.360 nan 0.000 0.413 5 F N 2.077 121.966 119.950 -0.102 0.000 2.426 5 F HA 0.411 4.938 4.527 0.000 0.000 0.348 5 F C 0.029 175.773 175.800 -0.093 0.000 1.124 5 F CA -0.301 57.638 58.000 -0.102 0.000 1.008 5 F CB 2.000 40.963 39.000 -0.063 0.000 1.139 5 F HN 0.229 nan 8.300 nan 0.000 0.452 6 S N 1.662 117.381 115.700 0.031 0.000 2.599 6 S HA 0.955 5.425 4.470 0.000 0.000 0.287 6 S C -1.060 173.513 174.600 -0.044 0.000 1.105 6 S CA -0.845 57.342 58.200 -0.023 0.000 0.899 6 S CB 2.151 65.295 63.200 -0.094 0.000 1.100 6 S HN 0.727 nan 8.310 nan 0.000 0.482 7 A N 0.426 123.218 122.820 -0.047 0.000 2.549 7 A HA 0.955 5.275 4.320 0.000 0.000 0.297 7 A C -0.228 177.327 177.584 -0.048 0.000 1.061 7 A CA -0.306 51.711 52.037 -0.033 0.000 0.690 7 A CB 1.525 20.602 19.000 0.129 0.000 1.287 7 A HN 1.140 nan 8.150 nan 0.000 0.402 8 G N -0.786 107.964 108.800 -0.083 0.000 2.815 8 G HA2 0.855 4.815 3.960 0.000 0.000 0.305 8 G HA3 0.855 4.815 3.960 0.000 0.000 0.305 8 G C -0.346 174.720 174.900 0.278 0.000 1.277 8 G CA -0.056 45.096 45.100 0.086 0.000 0.795 8 G HN 1.780 nan 8.290 nan 0.000 0.528 9 G N -1.939 107.058 108.800 0.328 0.000 2.692 9 G HA2 0.577 4.537 3.960 0.000 0.000 0.291 9 G HA3 0.577 4.537 3.960 0.000 0.000 0.291 9 G C -1.786 173.126 174.900 0.021 0.000 1.423 9 G CA -0.406 44.833 45.100 0.232 0.000 0.843 9 G HN 1.064 nan 8.290 nan 0.000 0.486 10 V N 1.507 121.325 119.914 -0.160 0.000 2.275 10 V HA 0.411 4.531 4.120 0.000 0.000 0.272 10 V C 0.017 175.964 176.094 -0.246 0.000 1.028 10 V CA -0.518 61.534 62.300 -0.414 0.000 0.810 10 V CB 0.840 32.317 31.823 -0.576 0.000 1.043 10 V HN 0.631 nan 8.190 nan 0.000 0.453 11 L N 5.322 126.443 121.223 -0.169 0.000 2.275 11 L HA 0.659 4.999 4.340 0.000 0.000 0.288 11 L C -1.071 175.764 176.870 -0.058 0.000 1.046 11 L CA -0.220 54.617 54.840 -0.006 0.000 0.805 11 L CB 1.007 43.151 42.059 0.141 0.000 1.193 11 L HN 0.411 nan 8.230 nan 0.000 0.426 12 F N 4.426 124.529 119.950 0.255 0.000 2.443 12 F HA 0.486 5.013 4.527 0.000 0.000 0.335 12 F C 0.105 176.020 175.800 0.191 0.000 1.104 12 F CA -0.568 57.574 58.000 0.235 0.000 1.013 12 F CB 1.544 40.630 39.000 0.144 0.000 1.136 12 F HN 0.309 nan 8.300 nan 0.000 0.470 13 K N 3.238 123.775 120.400 0.228 0.000 2.664 13 K HA 0.175 4.495 4.320 0.000 0.000 0.234 13 K C -1.366 175.150 176.600 -0.139 0.000 0.980 13 K CA -0.465 55.765 56.287 -0.095 0.000 0.996 13 K CB 0.505 32.559 32.500 -0.744 0.000 1.190 13 K HN 0.691 nan 8.250 nan 0.000 0.479 14 D N 3.582 123.969 120.400 -0.021 0.000 2.904 14 D HA -0.190 4.450 4.640 0.000 0.000 0.231 14 D C 0.715 177.013 176.300 -0.002 0.000 1.185 14 D CA 1.820 55.803 54.000 -0.028 0.000 0.783 14 D CB -0.955 39.794 40.800 -0.084 0.000 0.961 14 D HN 1.108 nan 8.370 nan 0.000 0.409 15 G N 0.254 109.092 108.800 0.063 0.000 2.184 15 G HA2 -0.342 3.618 3.960 0.000 0.000 0.264 15 G HA3 -0.342 3.618 3.960 0.000 0.000 0.264 15 G C 0.127 175.143 174.900 0.193 0.000 0.975 15 G CA 0.853 46.011 45.100 0.096 0.000 0.642 15 G HN 0.567 nan 8.290 nan 0.000 0.536 16 E N -0.732 119.585 120.200 0.195 0.000 2.227 16 E HA 0.639 4.989 4.350 0.000 0.000 0.268 16 E C -0.782 176.060 176.600 0.404 0.000 0.907 16 E CA -0.814 55.734 56.400 0.247 0.000 0.786 16 E CB 3.028 32.762 29.700 0.056 0.000 1.191 16 E HN 0.300 nan 8.360 nan 0.000 0.411 17 V N 2.838 122.988 119.914 0.393 0.000 2.715 17 V HA 0.337 4.457 4.120 0.000 0.000 0.310 17 V C -1.124 175.092 176.094 0.203 0.000 1.054 17 V CA -0.906 61.499 62.300 0.174 0.000 0.928 17 V CB 1.755 33.590 31.823 0.020 0.000 1.007 17 V HN 0.501 nan 8.190 nan 0.000 0.437 18 L N 7.249 128.476 121.223 0.007 0.000 2.319 18 L HA 0.575 4.915 4.340 0.000 0.000 0.280 18 L C -0.761 176.078 176.870 -0.052 0.000 1.099 18 L CA 0.581 55.237 54.840 -0.306 0.000 0.828 18 L CB 0.334 42.127 42.059 -0.444 0.000 1.150 18 L HN 0.634 nan 8.230 nan 0.000 0.442 19 L N 5.630 126.840 121.223 -0.022 0.000 2.333 19 L HA 0.670 5.011 4.340 0.000 0.000 0.263 19 L C -0.776 176.237 176.870 0.240 0.000 1.014 19 L CA -1.060 53.855 54.840 0.126 0.000 0.820 19 L CB 2.071 44.257 42.059 0.211 0.000 1.352 19 L HN 0.629 nan 8.230 nan 0.000 0.421 20 I N -1.189 119.505 120.570 0.207 0.000 2.934 20 I HA 0.573 4.744 4.170 0.000 0.000 0.306 20 I C -0.820 175.167 176.117 -0.218 0.000 1.110 20 I CA -0.859 60.465 61.300 0.040 0.000 1.019 20 I CB 1.885 39.855 38.000 -0.051 0.000 1.227 20 I HN 0.420 nan 8.210 nan 0.000 0.434 21 K N 2.507 122.534 120.400 -0.622 0.000 2.307 21 K HA 0.545 4.865 4.320 0.000 0.000 0.263 21 K C -0.270 176.037 176.600 -0.488 0.000 0.973 21 K CA -0.381 55.341 56.287 -0.942 0.000 0.846 21 K CB 1.077 32.657 32.500 -1.534 0.000 1.100 21 K HN 0.986 nan 8.250 nan 0.000 0.438 22 T N 1.306 115.647 114.554 -0.354 0.000 2.828 22 T HA 0.210 4.560 4.350 0.000 0.000 0.290 22 T C -1.784 172.795 174.700 -0.202 0.000 1.019 22 T CA -1.456 60.511 62.100 -0.220 0.000 1.031 22 T CB 0.905 69.692 68.868 -0.134 0.000 1.001 22 T HN 0.360 nan 8.240 nan 0.000 0.531 23 P HA -0.048 nan 4.420 nan 0.000 0.218 23 P C 1.205 178.447 177.300 -0.097 0.000 1.146 23 P CA 0.941 63.979 63.100 -0.104 0.000 0.813 23 P CB -0.067 31.594 31.700 -0.066 0.000 0.778 24 S N -1.054 114.588 115.700 -0.098 0.000 2.701 24 S HA 0.043 4.513 4.470 0.000 0.000 0.220 24 S C 0.370 174.901 174.600 -0.114 0.000 0.954 24 S CA -0.004 58.149 58.200 -0.079 0.000 0.936 24 S CB -1.003 62.173 63.200 -0.041 0.000 0.777 24 S HN 0.194 nan 8.310 nan 0.000 0.518 25 N N 0.392 118.989 118.700 -0.171 0.000 2.776 25 N HA -0.127 4.613 4.740 0.000 0.000 0.249 25 N C -0.852 174.496 175.510 -0.270 0.000 1.111 25 N CA 0.447 53.363 53.050 -0.225 0.000 0.711 25 N CB -1.596 36.807 38.487 -0.139 0.000 1.065 25 N HN 0.250 nan 8.380 nan 0.000 0.556 26 V N 0.342 120.084 119.914 -0.287 0.000 2.459 26 V HA 0.387 4.507 4.120 0.000 0.000 0.295 26 V C 0.320 176.220 176.094 -0.323 0.000 1.029 26 V CA -0.767 61.366 62.300 -0.278 0.000 0.874 26 V CB 1.127 32.796 31.823 -0.256 0.000 0.985 26 V HN 0.143 nan 8.190 nan 0.000 0.438 27 W N 3.274 124.429 121.300 -0.242 0.000 2.311 27 W HA 0.622 5.282 4.660 -0.000 0.000 0.310 27 W C 0.759 177.077 176.519 -0.336 0.000 1.274 27 W CA 0.586 57.776 57.345 -0.258 0.000 1.215 27 W CB 1.301 30.581 29.460 -0.300 0.000 1.227 27 W HN 0.630 nan 8.180 nan 0.000 0.523 28 S N 2.038 117.666 115.700 -0.120 0.000 2.819 28 S HA 0.644 5.114 4.470 0.000 0.000 0.299 28 S C -1.315 173.072 174.600 -0.355 0.000 1.192 28 S CA -0.832 57.181 58.200 -0.311 0.000 0.847 28 S CB 0.208 63.378 63.200 -0.050 0.000 1.224 28 S HN 0.093 nan 8.310 nan 0.000 0.537 29 F N 2.884 122.833 119.950 -0.003 0.000 2.375 29 F HA 0.458 4.985 4.527 0.000 0.000 0.333 29 F C -1.768 174.100 175.800 0.113 0.000 1.104 29 F CA -1.917 56.091 58.000 0.014 0.000 1.149 29 F CB 0.324 39.261 39.000 -0.104 0.000 1.190 29 F HN 0.266 nan 8.300 nan 0.000 0.533 30 P HA 0.167 nan 4.420 nan 0.000 0.271 30 P C -1.181 176.249 177.300 0.217 0.000 1.220 30 P CA -0.217 62.985 63.100 0.170 0.000 0.768 30 P CB 0.866 32.627 31.700 0.103 0.000 0.848 31 K N 1.321 121.795 120.400 0.123 0.000 2.571 31 K HA 0.871 5.191 4.320 0.000 0.000 0.289 31 K C -1.045 175.560 176.600 0.008 0.000 1.028 31 K CA -1.111 55.218 56.287 0.070 0.000 0.895 31 K CB 1.422 33.952 32.500 0.049 0.000 1.534 31 K HN 0.507 nan 8.250 nan 0.000 0.421 32 G N 0.142 108.936 108.800 -0.011 0.000 2.576 32 G HA2 0.288 4.248 3.960 0.000 0.000 0.290 32 G HA3 0.288 4.248 3.960 0.000 0.000 0.290 32 G C -1.754 173.140 174.900 -0.009 0.000 1.442 32 G CA -1.159 43.930 45.100 -0.019 0.000 0.792 32 G HN 0.630 nan 8.290 nan 0.000 0.491 33 N N -0.324 118.375 118.700 -0.002 0.000 2.479 33 N HA 0.219 4.959 4.740 0.000 0.000 0.257 33 N C 0.482 176.013 175.510 0.035 0.000 1.232 33 N CA -0.365 52.699 53.050 0.022 0.000 0.920 33 N CB 1.771 40.275 38.487 0.028 0.000 1.105 33 N HN 0.510 nan 8.380 nan 0.000 0.444 34 I N 0.981 121.584 120.570 0.056 0.000 2.836 34 I HA -0.021 4.149 4.170 0.000 0.000 0.285 34 I C 0.063 176.195 176.117 0.025 0.000 1.174 34 I CA 0.165 61.486 61.300 0.036 0.000 1.405 34 I CB 0.481 38.499 38.000 0.030 0.000 1.385 34 I HN 0.489 nan 8.210 nan 0.000 0.594 35 E N 6.570 126.774 120.200 0.008 0.000 2.221 35 E HA 0.408 4.758 4.350 0.000 0.000 0.268 35 E C -2.373 174.221 176.600 -0.010 0.000 0.933 35 E CA -1.983 54.422 56.400 0.008 0.000 0.809 35 E CB 1.120 30.826 29.700 0.011 0.000 1.190 35 E HN 0.399 nan 8.360 nan 0.000 0.406 36 P HA -0.003 nan 4.420 nan 0.000 0.260 36 P C 0.595 177.877 177.300 -0.029 0.000 1.185 36 P CA 1.214 64.303 63.100 -0.019 0.000 0.763 36 P CB 0.195 31.891 31.700 -0.008 0.000 0.776 37 G N 2.113 110.886 108.800 -0.046 0.000 2.179 37 G HA2 -0.247 3.713 3.960 0.000 0.000 0.260 37 G HA3 -0.247 3.713 3.960 0.000 0.000 0.260 37 G C 0.067 174.934 174.900 -0.055 0.000 0.977 37 G CA -0.284 44.786 45.100 -0.050 0.000 0.641 37 G HN 0.541 nan 8.290 nan 0.000 0.533 38 E N 0.685 120.851 120.200 -0.056 0.000 2.343 38 E HA 0.452 4.802 4.350 0.000 0.000 0.269 38 E C 0.381 176.936 176.600 -0.075 0.000 1.047 38 E CA -0.318 56.048 56.400 -0.057 0.000 0.874 38 E CB 0.869 30.543 29.700 -0.043 0.000 1.033 38 E HN 0.319 nan 8.360 nan 0.000 0.409 39 K N 2.599 122.953 120.400 -0.075 0.000 2.098 39 K HA 0.143 4.463 4.320 0.000 0.000 0.257 39 K C -1.601 174.953 176.600 -0.077 0.000 0.999 39 K CA -1.713 54.525 56.287 -0.082 0.000 0.924 39 K CB 0.737 33.188 32.500 -0.083 0.000 1.028 39 K HN 0.293 nan 8.250 nan 0.000 0.466 40 P HA -0.192 nan 4.420 nan 0.000 0.216 40 P C 0.318 177.540 177.300 -0.130 0.000 1.150 40 P CA 1.597 64.707 63.100 0.016 0.000 0.837 40 P CB 0.317 32.118 31.700 0.168 0.000 0.786 41 E N 0.377 120.377 120.200 -0.334 0.000 2.110 41 E HA -0.169 4.181 4.350 0.000 0.000 0.193 41 E C 2.121 178.549 176.600 -0.286 0.000 0.988 41 E CA 1.205 57.258 56.400 -0.578 0.000 0.804 41 E CB -0.549 28.876 29.700 -0.459 0.000 0.745 41 E HN 0.478 nan 8.360 nan 0.000 0.458 42 E N -0.117 119.982 120.200 -0.167 0.000 2.072 42 E HA -0.124 4.226 4.350 0.000 0.000 0.191 42 E C 2.027 178.588 176.600 -0.064 0.000 0.985 42 E CA 1.479 57.818 56.400 -0.102 0.000 0.801 42 E CB -0.117 29.536 29.700 -0.077 0.000 0.750 42 E HN 0.181 nan 8.360 nan 0.000 0.452 43 T N 1.226 115.751 114.554 -0.049 0.000 2.746 43 T HA -0.180 4.170 4.350 0.000 0.000 0.267 43 T C 2.048 176.755 174.700 0.012 0.000 1.039 43 T CA 1.264 63.360 62.100 -0.007 0.000 1.142 43 T CB -0.297 68.576 68.868 0.008 0.000 0.866 43 T HN 0.260 nan 8.240 nan 0.000 0.444 44 A N 1.103 123.924 122.820 0.002 0.000 1.865 44 A HA -0.105 4.215 4.320 0.000 0.000 0.217 44 A C 2.612 180.227 177.584 0.052 0.000 1.191 44 A CA 1.776 53.845 52.037 0.054 0.000 0.623 44 A CB -1.173 17.876 19.000 0.082 0.000 0.826 44 A HN 0.351 nan 8.150 nan 0.000 0.444 45 V N 0.010 119.927 119.914 0.004 0.000 2.295 45 V HA -0.267 3.853 4.120 0.000 0.000 0.246 45 V C 2.681 178.826 176.094 0.085 0.000 1.049 45 V CA 2.367 64.685 62.300 0.030 0.000 1.024 45 V CB -0.841 30.966 31.823 -0.026 0.000 0.648 45 V HN 0.675 nan 8.190 nan 0.000 0.447 46 R N -0.117 120.424 120.500 0.068 0.000 2.073 46 R HA -0.176 4.164 4.340 0.000 0.000 0.234 46 R C 2.338 178.748 176.300 0.184 0.000 1.134 46 R CA 1.720 57.899 56.100 0.132 0.000 0.952 46 R CB -0.193 30.155 30.300 0.080 0.000 0.850 46 R HN 0.480 nan 8.270 nan 0.000 0.433 47 E N 0.111 120.377 120.200 0.110 0.000 2.150 47 E HA -0.122 4.229 4.350 0.000 0.000 0.193 47 E C 2.070 178.719 176.600 0.080 0.000 0.985 47 E CA 0.980 57.426 56.400 0.078 0.000 0.814 47 E CB -0.080 29.645 29.700 0.043 0.000 0.752 47 E HN 0.215 nan 8.360 nan 0.000 0.466 48 V N 0.231 120.214 119.914 0.116 0.000 2.343 48 V HA -0.219 3.901 4.120 0.000 0.000 0.247 48 V C 2.004 178.176 176.094 0.130 0.000 1.051 48 V CA 1.771 64.140 62.300 0.114 0.000 1.036 48 V CB -0.521 31.384 31.823 0.137 0.000 0.654 48 V HN 0.370 nan 8.190 nan 0.000 0.451 49 W N 1.172 122.477 121.300 0.007 0.000 2.381 49 W HA -0.139 4.522 4.660 0.000 0.000 0.301 49 W C 2.365 178.883 176.519 -0.002 0.000 1.205 49 W CA 1.830 59.178 57.345 0.006 0.000 1.285 49 W CB -0.121 29.341 29.460 0.003 0.000 1.133 49 W HN 0.277 nan 8.180 nan 0.000 0.521 50 E N -0.393 119.768 120.200 -0.065 0.000 2.150 50 E HA -0.250 4.100 4.350 0.000 0.000 0.193 50 E C 1.908 178.347 176.600 -0.268 0.000 0.985 50 E CA 1.493 57.729 56.400 -0.272 0.000 0.814 50 E CB -0.211 29.456 29.700 -0.056 0.000 0.752 50 E HN 0.427 nan 8.360 nan 0.000 0.466 51 E N -0.212 119.888 120.200 -0.168 0.000 2.170 51 E HA -0.085 4.265 4.350 0.000 0.000 0.191 51 E C 1.683 178.183 176.600 -0.167 0.000 0.981 51 E CA 1.468 57.767 56.400 -0.168 0.000 0.830 51 E CB 0.365 29.999 29.700 -0.110 0.000 0.775 51 E HN 0.238 nan 8.360 nan 0.000 0.470 52 T N -4.743 109.719 114.554 -0.154 0.000 2.975 52 T HA 0.305 4.655 4.350 0.000 0.000 0.261 52 T C 1.388 175.992 174.700 -0.160 0.000 0.984 52 T CA 0.452 62.469 62.100 -0.138 0.000 0.911 52 T CB 0.921 69.728 68.868 -0.102 0.000 1.127 52 T HN 0.230 nan 8.240 nan 0.000 0.514 53 G N 1.130 109.751 108.800 -0.298 0.000 2.162 53 G HA2 -0.223 3.737 3.960 0.000 0.000 0.260 53 G HA3 -0.223 3.737 3.960 0.000 0.000 0.260 53 G C 0.012 174.898 174.900 -0.023 0.000 0.976 53 G CA 0.169 45.031 45.100 -0.397 0.000 0.655 53 G HN 0.799 nan 8.290 nan 0.000 0.533 54 V N 0.702 120.687 119.914 0.119 0.000 2.427 54 V HA 0.546 4.666 4.120 0.000 0.000 0.286 54 V C 0.532 176.865 176.094 0.399 0.000 1.034 54 V CA -0.680 61.801 62.300 0.301 0.000 0.893 54 V CB 1.812 33.788 31.823 0.255 0.000 0.982 54 V HN 0.357 nan 8.190 nan 0.000 0.452 55 K N 3.067 123.660 120.400 0.320 0.000 2.211 55 K HA 0.677 4.997 4.320 0.000 0.000 0.275 55 K C 0.067 176.696 176.600 0.048 0.000 1.024 55 K CA -0.212 56.164 56.287 0.149 0.000 0.887 55 K CB 1.301 33.779 32.500 -0.037 0.000 1.084 55 K HN 0.911 nan 8.250 nan 0.000 0.463 56 G N 2.050 110.891 108.800 0.069 0.000 2.714 56 G HA2 0.333 4.293 3.960 0.000 0.000 0.292 56 G HA3 0.333 4.293 3.960 0.000 0.000 0.292 56 G C -1.537 173.382 174.900 0.031 0.000 1.308 56 G CA -0.443 44.698 45.100 0.069 0.000 0.964 56 G HN 0.544 nan 8.290 nan 0.000 0.484 57 E N 0.015 120.243 120.200 0.046 0.000 2.176 57 E HA 0.461 4.811 4.350 0.000 0.000 0.267 57 E C -0.421 176.205 176.600 0.043 0.000 0.893 57 E CA -0.713 55.704 56.400 0.028 0.000 0.761 57 E CB 1.117 30.834 29.700 0.029 0.000 1.133 57 E HN 0.340 nan 8.360 nan 0.000 0.409 58 I N 6.543 127.125 120.570 0.020 0.000 2.452 58 I HA 0.030 4.200 4.170 0.000 0.000 0.287 58 I C 0.835 176.972 176.117 0.034 0.000 1.079 58 I CA 0.098 61.415 61.300 0.029 0.000 1.387 58 I CB 0.622 38.602 38.000 -0.033 0.000 1.404 58 I HN 0.661 nan 8.210 nan 0.000 0.522 59 L N 4.466 125.681 121.223 -0.013 0.000 2.425 59 L HA 0.288 4.628 4.340 0.000 0.000 0.215 59 L C 0.129 176.926 176.870 -0.122 0.000 1.065 59 L CA 0.472 55.240 54.840 -0.120 0.000 0.842 59 L CB 0.166 41.949 42.059 -0.460 0.000 1.033 59 L HN 0.653 nan 8.230 nan 0.000 0.474 60 D N -2.885 117.484 120.400 -0.051 0.000 2.755 60 D HA 0.121 4.761 4.640 0.000 0.000 0.277 60 D C -1.642 174.812 176.300 0.257 0.000 1.261 60 D CA -0.584 53.485 54.000 0.115 0.000 0.759 60 D CB 0.992 41.808 40.800 0.028 0.000 1.279 60 D HN -0.134 nan 8.370 nan 0.000 0.420 61 Y N 2.052 122.451 120.300 0.164 0.000 2.336 61 Y HA 0.452 5.002 4.550 0.000 0.000 0.335 61 Y C 0.518 176.376 175.900 -0.070 0.000 1.046 61 Y CA 0.017 58.116 58.100 -0.002 0.000 1.198 61 Y CB 0.469 38.946 38.460 0.028 0.000 1.182 61 Y HN 0.455 nan 8.280 nan 0.000 0.502 62 I N 3.961 124.098 120.570 -0.722 0.000 2.499 62 I HA 0.309 4.479 4.170 0.000 0.000 0.243 62 I C 1.248 176.892 176.117 -0.788 0.000 1.085 62 I CA 0.870 61.839 61.300 -0.551 0.000 1.422 62 I CB -0.134 37.669 38.000 -0.329 0.000 1.165 62 I HN 0.778 nan 8.210 nan 0.000 0.440 63 G N 0.170 108.326 108.800 -1.075 0.000 2.341 63 G HA2 0.303 4.263 3.960 0.000 0.000 0.299 63 G HA3 0.303 4.263 3.960 0.000 0.000 0.299 63 G C -1.917 172.825 174.900 -0.263 0.000 1.274 63 G CA -0.506 44.191 45.100 -0.673 0.000 0.853 63 G HN 0.112 nan 8.290 nan 0.000 0.493 64 E N -0.632 119.586 120.200 0.030 0.000 2.314 64 E HA 0.567 4.917 4.350 0.000 0.000 0.272 64 E C -1.008 175.662 176.600 0.117 0.000 0.884 64 E CA -0.953 55.520 56.400 0.122 0.000 0.753 64 E CB 2.103 31.924 29.700 0.201 0.000 1.213 64 E HN 0.815 nan 8.360 nan 0.000 0.432 65 I N 0.792 121.424 120.570 0.105 0.000 2.892 65 I HA 0.678 4.848 4.170 0.000 0.000 0.306 65 I C -1.267 174.826 176.117 -0.040 0.000 1.078 65 I CA -0.643 60.675 61.300 0.029 0.000 1.032 65 I CB 0.987 39.059 38.000 0.120 0.000 1.229 65 I HN 0.807 nan 8.210 nan 0.000 0.435 66 H N 2.353 121.410 119.070 -0.022 0.000 3.016 66 H HA 0.863 5.419 4.556 0.000 0.000 0.362 66 H C -1.752 173.511 175.328 -0.109 0.000 1.233 66 H CA -0.899 54.961 56.048 -0.314 0.000 1.124 66 H CB 1.580 31.136 29.762 -0.343 0.000 1.850 66 H HN 0.830 nan 8.280 nan 0.000 0.549 67 Y N -2.573 117.627 120.300 -0.167 0.000 2.687 67 Y HA 0.458 5.008 4.550 0.000 0.000 0.338 67 Y C -2.187 173.714 175.900 0.001 0.000 1.189 67 Y CA -2.157 55.963 58.100 0.032 0.000 1.097 67 Y CB 0.415 38.868 38.460 -0.012 0.000 1.342 67 Y HN 0.749 nan 8.280 nan 0.000 0.461 68 W N 2.620 124.170 121.300 0.417 0.000 2.448 68 W HA 0.669 5.329 4.660 -0.000 0.000 0.339 68 W C -0.732 176.027 176.519 0.400 0.000 1.124 68 W CA -0.040 57.499 57.345 0.323 0.000 1.262 68 W CB 1.460 31.069 29.460 0.250 0.000 1.251 68 W HN 0.675 nan 8.180 nan 0.000 0.597 69 Y N -1.286 119.273 120.300 0.430 0.000 2.662 69 Y HA 0.660 5.210 4.550 0.000 0.000 0.334 69 Y C -1.106 174.927 175.900 0.222 0.000 1.185 69 Y CA -1.545 56.718 58.100 0.273 0.000 1.074 69 Y CB 0.690 39.291 38.460 0.235 0.000 1.330 69 Y HN 0.200 nan 8.280 nan 0.000 0.458 70 T N 3.653 118.340 114.554 0.222 0.000 2.855 70 T HA 0.652 5.002 4.350 0.000 0.000 0.281 70 T C -1.754 173.040 174.700 0.158 0.000 1.007 70 T CA -0.486 61.657 62.100 0.072 0.000 1.009 70 T CB 1.474 70.397 68.868 0.091 0.000 0.983 70 T HN 0.729 nan 8.240 nan 0.000 0.455 71 L N 3.463 124.719 121.223 0.055 0.000 2.504 71 L HA 0.506 4.846 4.340 0.000 0.000 0.265 71 L C 0.113 177.024 176.870 0.069 0.000 0.975 71 L CA -0.275 54.641 54.840 0.127 0.000 0.864 71 L CB 0.955 43.126 42.059 0.187 0.000 1.212 71 L HN 0.817 nan 8.230 nan 0.000 0.416 72 K N 4.217 124.660 120.400 0.072 0.000 3.192 72 K HA -0.176 4.144 4.320 0.000 0.000 0.278 72 K C 0.853 177.475 176.600 0.036 0.000 1.164 72 K CA 0.985 57.303 56.287 0.051 0.000 0.816 72 K CB -1.373 31.156 32.500 0.048 0.000 1.256 72 K HN 1.593 nan 8.250 nan 0.000 0.497 73 G N -0.613 108.208 108.800 0.036 0.000 2.195 73 G HA2 -0.335 3.625 3.960 0.000 0.000 0.246 73 G HA3 -0.335 3.625 3.960 0.000 0.000 0.246 73 G C -0.227 174.683 174.900 0.016 0.000 0.984 73 G CA 0.605 45.719 45.100 0.024 0.000 0.633 73 G HN 0.540 nan 8.290 nan 0.000 0.525 74 E N 0.419 120.626 120.200 0.012 0.000 2.179 74 E HA 0.592 4.942 4.350 0.000 0.000 0.275 74 E C 0.309 176.905 176.600 -0.005 0.000 0.945 74 E CA -1.008 55.396 56.400 0.006 0.000 0.792 74 E CB 0.732 30.434 29.700 0.004 0.000 1.125 74 E HN 0.339 nan 8.360 nan 0.000 0.397 75 R N 3.549 124.071 120.500 0.037 0.000 2.347 75 R HA 0.334 4.674 4.340 0.000 0.000 0.304 75 R C -0.380 176.020 176.300 0.166 0.000 1.072 75 R CA 0.116 56.287 56.100 0.119 0.000 0.980 75 R CB 0.504 30.877 30.300 0.122 0.000 0.986 75 R HN 0.436 nan 8.270 nan 0.000 0.448 76 I N 3.581 124.148 120.570 -0.006 0.000 2.406 76 I HA 0.220 4.390 4.170 0.000 0.000 0.290 76 I C -0.755 175.171 176.117 -0.318 0.000 0.999 76 I CA -0.821 60.326 61.300 -0.255 0.000 1.124 76 I CB 1.374 38.936 38.000 -0.730 0.000 1.289 76 I HN 0.440 nan 8.210 nan 0.000 0.441 77 F N 7.597 127.084 119.950 -0.772 0.000 2.391 77 F HA 0.437 4.964 4.527 0.000 0.000 0.359 77 F C -0.028 175.332 175.800 -0.732 0.000 1.122 77 F CA -0.478 56.780 58.000 -1.237 0.000 1.120 77 F CB 0.618 38.592 39.000 -1.710 0.000 1.142 77 F HN 0.330 nan 8.300 nan 0.000 0.483 78 K N 4.324 124.005 120.400 -1.199 0.000 2.182 78 K HA 0.546 4.866 4.320 0.000 0.000 0.262 78 K C -0.986 174.903 176.600 -1.185 0.000 0.957 78 K CA -0.557 55.128 56.287 -1.003 0.000 0.842 78 K CB 1.237 33.311 32.500 -0.709 0.000 1.099 78 K HN 0.731 nan 8.250 nan 0.000 0.438 79 T N -0.305 113.752 114.554 -0.828 0.000 2.824 79 T HA 0.524 4.874 4.350 0.000 0.000 0.282 79 T C -0.722 173.786 174.700 -0.320 0.000 0.993 79 T CA -0.810 60.968 62.100 -0.536 0.000 0.967 79 T CB 1.421 70.057 68.868 -0.387 0.000 0.960 79 T HN 0.166 nan 8.240 nan 0.000 0.441 80 V N 3.315 123.087 119.914 -0.236 0.000 2.483 80 V HA 0.481 4.601 4.120 0.000 0.000 0.297 80 V C -0.082 175.864 176.094 -0.246 0.000 1.027 80 V CA -0.945 61.200 62.300 -0.259 0.000 0.855 80 V CB 1.717 33.344 31.823 -0.328 0.000 0.995 80 V HN 0.875 nan 8.190 nan 0.000 0.424 81 K N 3.685 123.970 120.400 -0.192 0.000 2.183 81 K HA 0.591 4.911 4.320 0.000 0.000 0.274 81 K C -1.512 174.885 176.600 -0.338 0.000 1.009 81 K CA -0.509 55.726 56.287 -0.086 0.000 0.888 81 K CB 1.389 33.964 32.500 0.125 0.000 1.078 81 K HN 0.539 nan 8.250 nan 0.000 0.459 82 Y N 1.590 121.745 120.300 -0.241 0.000 2.409 82 Y HA 0.328 4.878 4.550 0.000 0.000 0.339 82 Y C -0.679 174.887 175.900 -0.557 0.000 1.033 82 Y CA -0.518 57.416 58.100 -0.278 0.000 1.094 82 Y CB 1.220 39.534 38.460 -0.243 0.000 1.210 82 Y HN 0.419 nan 8.280 nan 0.000 0.456 83 Y N 2.300 122.685 120.300 0.141 0.000 2.462 83 Y HA 0.443 4.993 4.550 -0.000 0.000 0.346 83 Y C -0.748 175.161 175.900 0.014 0.000 0.976 83 Y CA -1.267 56.879 58.100 0.076 0.000 1.044 83 Y CB 1.597 40.119 38.460 0.103 0.000 1.230 83 Y HN 0.430 nan 8.280 nan 0.000 0.455 84 L N 4.218 125.505 121.223 0.106 0.000 2.360 84 L HA 0.437 4.777 4.340 0.000 0.000 0.276 84 L C -0.899 176.015 176.870 0.074 0.000 1.121 84 L CA 0.285 55.152 54.840 0.045 0.000 0.845 84 L CB -0.152 41.856 42.059 -0.086 0.000 1.143 84 L HN 0.644 nan 8.230 nan 0.000 0.452 85 M N 5.141 124.814 119.600 0.121 0.000 2.690 85 M HA 0.522 5.002 4.480 0.000 0.000 0.302 85 M C -0.871 175.548 176.300 0.198 0.000 1.234 85 M CA -0.821 54.556 55.300 0.129 0.000 0.853 85 M CB 2.362 35.038 32.600 0.126 0.000 1.748 85 M HN 0.546 nan 8.290 nan 0.000 0.469 86 K N 0.724 121.229 120.400 0.176 0.000 2.378 86 K HA 0.409 4.729 4.320 0.000 0.000 0.252 86 K C -1.400 175.339 176.600 0.232 0.000 0.931 86 K CA -0.799 55.622 56.287 0.225 0.000 0.794 86 K CB 1.727 34.327 32.500 0.166 0.000 1.181 86 K HN 0.575 nan 8.250 nan 0.000 0.425 87 Y N 3.013 123.410 120.300 0.161 0.000 2.811 87 Y HA -0.106 4.444 4.550 0.000 0.000 0.334 87 Y C 0.269 176.232 175.900 0.106 0.000 1.247 87 Y CA 1.042 59.233 58.100 0.153 0.000 1.526 87 Y CB 0.821 39.354 38.460 0.121 0.000 1.284 87 Y HN 0.822 nan 8.280 nan 0.000 0.586 88 K N 3.059 123.091 120.400 -0.613 0.000 2.354 88 K HA 0.166 4.486 4.320 0.000 0.000 0.210 88 K C -0.501 175.638 176.600 -0.768 0.000 1.184 88 K CA 0.657 56.652 56.287 -0.485 0.000 0.880 88 K CB 0.602 32.959 32.500 -0.238 0.000 1.328 88 K HN 0.822 nan 8.250 nan 0.000 0.466 89 E N -1.661 118.031 120.200 -0.848 0.000 2.435 89 E HA 0.486 4.836 4.350 0.000 0.000 0.277 89 E C -0.657 175.912 176.600 -0.051 0.000 1.106 89 E CA -0.817 55.313 56.400 -0.451 0.000 0.868 89 E CB 1.044 30.657 29.700 -0.145 0.000 1.454 89 E HN 0.161 nan 8.360 nan 0.000 0.452 90 G N 0.043 108.956 108.800 0.188 0.000 2.712 90 G HA2 0.035 3.995 3.960 0.000 0.000 0.683 90 G HA3 0.035 3.995 3.960 0.000 0.000 0.683 90 G C -1.254 173.861 174.900 0.358 0.000 1.320 90 G CA -0.237 45.030 45.100 0.278 0.000 0.847 90 G HN 0.645 nan 8.290 nan 0.000 0.553 91 E N 0.675 121.023 120.200 0.247 0.000 2.293 91 E HA 0.439 4.789 4.350 0.000 0.000 0.270 91 E C -2.589 174.083 176.600 0.119 0.000 0.879 91 E CA -1.941 54.583 56.400 0.207 0.000 0.756 91 E CB 2.988 32.771 29.700 0.138 0.000 1.208 91 E HN 0.445 nan 8.360 nan 0.000 0.428 92 P HA -0.012 nan 4.420 nan 0.000 0.260 92 P C -0.823 176.455 177.300 -0.037 0.000 1.207 92 P CA 0.322 63.399 63.100 -0.038 0.000 0.780 92 P CB 0.235 31.857 31.700 -0.130 0.000 0.789 93 R N 4.946 125.409 120.500 -0.061 0.000 2.575 93 R HA 0.301 4.641 4.340 0.000 0.000 0.292 93 R C -2.446 173.799 176.300 -0.091 0.000 1.246 93 R CA -1.911 54.152 56.100 -0.061 0.000 0.973 93 R CB 2.224 32.492 30.300 -0.054 0.000 1.187 93 R HN 0.382 nan 8.270 nan 0.000 0.478 94 P HA -0.056 nan 4.420 nan 0.000 0.264 94 P C 0.110 177.351 177.300 -0.099 0.000 1.193 94 P CA 0.200 63.240 63.100 -0.099 0.000 0.763 94 P CB 1.039 32.688 31.700 -0.085 0.000 0.810 95 S N 3.451 119.060 115.700 -0.151 0.000 2.633 95 S HA 0.098 4.568 4.470 0.000 0.000 0.257 95 S C 1.400 175.928 174.600 -0.120 0.000 1.265 95 S CA -0.768 57.334 58.200 -0.163 0.000 0.980 95 S CB 0.009 63.024 63.200 -0.308 0.000 1.017 95 S HN 0.723 nan 8.310 nan 0.000 0.577 96 W N -0.254 121.007 121.300 -0.065 0.000 2.825 96 W HA 0.159 4.819 4.660 -0.000 0.000 0.243 96 W C 0.661 177.147 176.519 -0.056 0.000 1.293 96 W CA 0.527 57.839 57.345 -0.055 0.000 1.403 96 W CB -0.905 28.528 29.460 -0.044 0.000 1.134 96 W HN 0.716 nan 8.180 nan 0.000 0.666 97 E N 1.311 121.097 120.200 -0.691 0.000 2.442 97 E HA -0.002 4.348 4.350 0.000 0.000 0.195 97 E C 0.668 177.087 176.600 -0.302 0.000 1.030 97 E CA 0.399 56.413 56.400 -0.644 0.000 0.869 97 E CB 0.481 29.675 29.700 -0.843 0.000 0.857 97 E HN 0.119 nan 8.360 nan 0.000 0.505 98 V N -1.958 117.816 119.914 -0.233 0.000 2.735 98 V HA 0.278 4.398 4.120 0.000 0.000 0.310 98 V C 0.576 176.576 176.094 -0.157 0.000 1.061 98 V CA -1.041 61.144 62.300 -0.192 0.000 0.913 98 V CB 2.172 33.878 31.823 -0.194 0.000 1.005 98 V HN -0.145 nan 8.190 nan 0.000 0.428 99 K N 1.051 121.337 120.400 -0.190 0.000 2.211 99 K HA 0.072 4.392 4.320 0.000 0.000 0.203 99 K C 0.082 176.582 176.600 -0.167 0.000 1.050 99 K CA 1.717 57.901 56.287 -0.171 0.000 0.945 99 K CB 0.055 32.422 32.500 -0.222 0.000 0.732 99 K HN 0.935 nan 8.250 nan 0.000 0.451 100 D N -2.253 118.013 120.400 -0.224 0.000 2.694 100 D HA 0.391 5.031 4.640 0.000 0.000 0.260 100 D C -2.156 174.092 176.300 -0.088 0.000 1.250 100 D CA -0.537 53.384 54.000 -0.131 0.000 0.763 100 D CB 1.528 42.289 40.800 -0.065 0.000 1.311 100 D HN 0.007 nan 8.370 nan 0.000 0.420 101 A N 2.083 124.907 122.820 0.006 0.000 2.414 101 A HA 0.687 5.007 4.320 0.000 0.000 0.286 101 A C -1.142 176.421 177.584 -0.034 0.000 1.073 101 A CA -0.643 51.395 52.037 0.001 0.000 0.727 101 A CB 1.136 20.087 19.000 -0.081 0.000 1.215 101 A HN 0.428 nan 8.150 nan 0.000 0.430 102 K N 2.152 122.510 120.400 -0.070 0.000 2.532 102 K HA 0.630 4.950 4.320 0.000 0.000 0.265 102 K C -1.720 174.504 176.600 -0.627 0.000 0.948 102 K CA -0.656 55.417 56.287 -0.356 0.000 0.842 102 K CB 1.409 33.645 32.500 -0.439 0.000 1.392 102 K HN 0.433 nan 8.250 nan 0.000 0.436 103 F N 2.445 122.095 119.950 -0.500 0.000 2.412 103 F HA 0.412 4.939 4.527 -0.000 0.000 0.348 103 F C -0.301 175.114 175.800 -0.642 0.000 1.102 103 F CA 0.386 58.148 58.000 -0.396 0.000 1.196 103 F CB 0.517 39.375 39.000 -0.236 0.000 1.144 103 F HN 0.283 nan 8.300 nan 0.000 0.541 104 F N 2.948 122.975 119.950 0.127 0.000 2.569 104 F HA 0.451 4.978 4.527 -0.000 0.000 0.312 104 F C -2.392 173.447 175.800 0.064 0.000 1.109 104 F CA -2.938 55.060 58.000 -0.002 0.000 0.919 104 F CB 1.587 40.484 39.000 -0.172 0.000 1.211 104 F HN 0.234 nan 8.300 nan 0.000 0.446 105 P HA 0.189 nan 4.420 nan 0.000 0.268 105 P C 1.226 178.663 177.300 0.229 0.000 1.205 105 P CA 0.205 63.419 63.100 0.190 0.000 0.771 105 P CB 0.707 32.479 31.700 0.121 0.000 0.858 106 I N 1.690 122.432 120.570 0.287 0.000 2.181 106 I HA -0.377 3.793 4.170 0.000 0.000 0.247 106 I C 2.275 178.564 176.117 0.287 0.000 1.081 106 I CA 1.872 63.411 61.300 0.398 0.000 1.340 106 I CB -0.466 37.726 38.000 0.321 0.000 1.036 106 I HN 0.440 nan 8.210 nan 0.000 0.417 107 K N 1.410 121.906 120.400 0.161 0.000 2.063 107 K HA -0.248 4.072 4.320 0.000 0.000 0.208 107 K C 1.940 178.567 176.600 0.046 0.000 1.048 107 K CA 1.888 58.231 56.287 0.093 0.000 0.928 107 K CB -0.283 32.250 32.500 0.055 0.000 0.713 107 K HN 0.349 nan 8.250 nan 0.000 0.442 108 E N -0.889 119.324 120.200 0.022 0.000 2.072 108 E HA -0.085 4.265 4.350 0.000 0.000 0.190 108 E C 1.807 178.272 176.600 -0.225 0.000 0.982 108 E CA 0.862 57.201 56.400 -0.102 0.000 0.803 108 E CB -0.172 29.481 29.700 -0.078 0.000 0.755 108 E HN 0.448 nan 8.360 nan 0.000 0.453 109 A N 1.453 124.193 122.820 -0.133 0.000 1.902 109 A HA -0.231 4.089 4.320 0.000 0.000 0.217 109 A C 1.947 179.370 177.584 -0.268 0.000 1.181 109 A CA 1.594 53.459 52.037 -0.286 0.000 0.623 109 A CB -0.375 18.492 19.000 -0.222 0.000 0.818 109 A HN 0.111 nan 8.150 nan 0.000 0.443 110 K N -0.144 120.274 120.400 0.030 0.000 2.089 110 K HA -0.218 4.102 4.320 0.000 0.000 0.210 110 K C 2.023 178.600 176.600 -0.038 0.000 1.048 110 K CA 1.989 58.350 56.287 0.123 0.000 0.926 110 K CB -0.209 32.419 32.500 0.214 0.000 0.714 110 K HN 0.497 nan 8.250 nan 0.000 0.448 111 K N 0.606 120.944 120.400 -0.102 0.000 2.116 111 K HA -0.011 4.309 4.320 0.000 0.000 0.203 111 K C 2.129 178.611 176.600 -0.197 0.000 1.052 111 K CA 0.739 56.947 56.287 -0.130 0.000 0.952 111 K CB -0.038 32.385 32.500 -0.129 0.000 0.729 111 K HN 0.062 nan 8.250 nan 0.000 0.446 112 L N 1.438 122.474 121.223 -0.312 0.000 2.083 112 L HA -0.104 4.236 4.340 0.000 0.000 0.209 112 L C 0.973 177.690 176.870 -0.254 0.000 1.083 112 L CA 0.524 55.145 54.840 -0.366 0.000 0.752 112 L CB -0.558 41.084 42.059 -0.694 0.000 0.899 112 L HN 0.141 nan 8.230 nan 0.000 0.433 113 L N 0.431 121.486 121.223 -0.279 0.000 2.525 113 L HA -0.090 4.250 4.340 0.000 0.000 0.278 113 L C 1.177 177.920 176.870 -0.212 0.000 1.218 113 L CA 0.474 55.158 54.840 -0.260 0.000 0.878 113 L CB 0.402 42.306 42.059 -0.258 0.000 1.127 113 L HN 0.150 nan 8.230 nan 0.000 0.492 114 K N 2.050 122.278 120.400 -0.286 0.000 2.324 114 K HA 0.132 4.452 4.320 0.000 0.000 0.222 114 K C -0.326 176.121 176.600 -0.255 0.000 1.107 114 K CA -0.172 55.912 56.287 -0.337 0.000 0.873 114 K CB 0.120 32.280 32.500 -0.566 0.000 1.270 114 K HN 0.214 nan 8.250 nan 0.000 0.456 115 Y N 3.477 123.728 120.300 -0.082 0.000 2.805 115 Y HA -0.105 4.445 4.550 0.000 0.000 0.331 115 Y C 1.305 177.184 175.900 -0.035 0.000 1.241 115 Y CA 0.041 58.100 58.100 -0.068 0.000 1.546 115 Y CB 0.116 38.521 38.460 -0.092 0.000 1.248 115 Y HN -0.015 nan 8.280 nan 0.000 0.559 116 K N 2.828 123.305 120.400 0.129 0.000 2.218 116 K HA -0.163 4.157 4.320 0.000 0.000 0.205 116 K C 2.089 178.746 176.600 0.095 0.000 1.046 116 K CA 1.102 57.440 56.287 0.085 0.000 0.933 116 K CB -0.729 31.811 32.500 0.067 0.000 0.728 116 K HN 0.989 nan 8.250 nan 0.000 0.454 117 G N 1.961 110.828 108.800 0.111 0.000 2.421 117 G HA2 -0.246 3.714 3.960 0.000 0.000 0.216 117 G HA3 -0.246 3.714 3.960 0.000 0.000 0.216 117 G C 1.187 176.161 174.900 0.123 0.000 1.171 117 G CA 0.789 45.948 45.100 0.098 0.000 0.775 117 G HN 0.252 nan 8.290 nan 0.000 0.543 118 D N 0.700 121.192 120.400 0.153 0.000 2.144 118 D HA -0.052 4.588 4.640 0.000 0.000 0.200 118 D C 2.463 178.891 176.300 0.213 0.000 0.978 118 D CA 0.806 54.909 54.000 0.172 0.000 0.833 118 D CB -0.115 40.723 40.800 0.064 0.000 0.961 118 D HN 0.320 nan 8.370 nan 0.000 0.470 119 K N 0.741 121.226 120.400 0.141 0.000 2.097 119 K HA -0.102 4.218 4.320 0.000 0.000 0.205 119 K C 2.063 178.773 176.600 0.183 0.000 1.050 119 K CA 0.772 57.161 56.287 0.171 0.000 0.938 119 K CB 0.002 32.561 32.500 0.098 0.000 0.718 119 K HN 0.244 nan 8.250 nan 0.000 0.442 120 E N 0.725 120.999 120.200 0.123 0.000 2.072 120 E HA -0.135 4.215 4.350 0.000 0.000 0.191 120 E C 2.033 178.679 176.600 0.076 0.000 0.985 120 E CA 0.718 57.169 56.400 0.085 0.000 0.801 120 E CB 0.022 29.758 29.700 0.060 0.000 0.750 120 E HN 0.162 nan 8.360 nan 0.000 0.452 121 I N 0.685 121.302 120.570 0.079 0.000 2.179 121 I HA -0.239 3.931 4.170 0.000 0.000 0.242 121 I C 2.295 178.443 176.117 0.052 0.000 1.088 121 I CA 1.209 62.506 61.300 -0.004 0.000 1.357 121 I CB -0.859 37.058 38.000 -0.139 0.000 1.051 121 I HN 0.104 nan 8.210 nan 0.000 0.409 122 F N 1.978 121.941 119.950 0.021 0.000 2.134 122 F HA -0.227 4.300 4.527 0.000 0.000 0.299 122 F C 2.632 178.477 175.800 0.074 0.000 1.097 122 F CA 2.021 60.077 58.000 0.095 0.000 1.264 122 F CB -0.532 38.627 39.000 0.266 0.000 1.001 122 F HN 0.204 nan 8.300 nan 0.000 0.479 123 E N 0.308 120.550 120.200 0.070 0.000 2.038 123 E HA -0.272 4.078 4.350 0.000 0.000 0.195 123 E C 2.237 178.790 176.600 -0.078 0.000 1.000 123 E CA 1.787 58.155 56.400 -0.053 0.000 0.803 123 E CB -0.163 29.545 29.700 0.014 0.000 0.750 123 E HN 0.411 nan 8.360 nan 0.000 0.448 124 K N 0.187 120.564 120.400 -0.039 0.000 2.032 124 K HA -0.180 4.140 4.320 0.000 0.000 0.209 124 K C 2.264 178.823 176.600 -0.068 0.000 1.048 124 K CA 1.243 57.499 56.287 -0.051 0.000 0.927 124 K CB -0.283 32.182 32.500 -0.059 0.000 0.712 124 K HN 0.194 nan 8.250 nan 0.000 0.441 125 A N 1.689 124.468 122.820 -0.067 0.000 1.892 125 A HA -0.189 4.131 4.320 0.000 0.000 0.218 125 A C 2.181 179.724 177.584 -0.068 0.000 1.188 125 A CA 1.491 53.510 52.037 -0.029 0.000 0.631 125 A CB -0.808 18.228 19.000 0.061 0.000 0.822 125 A HN 0.186 nan 8.150 nan 0.000 0.447 126 L N -0.835 120.279 121.223 -0.182 0.000 2.042 126 L HA -0.248 4.092 4.340 0.000 0.000 0.210 126 L C 2.640 179.404 176.870 -0.177 0.000 1.076 126 L CA 1.960 56.639 54.840 -0.268 0.000 0.749 126 L CB -0.535 41.310 42.059 -0.356 0.000 0.893 126 L HN 0.403 nan 8.230 nan 0.000 0.432 127 K N 0.226 120.557 120.400 -0.115 0.000 2.026 127 K HA -0.166 4.154 4.320 0.000 0.000 0.208 127 K C 2.086 178.676 176.600 -0.016 0.000 1.048 127 K CA 1.244 57.495 56.287 -0.060 0.000 0.929 127 K CB -0.307 32.170 32.500 -0.037 0.000 0.713 127 K HN 0.234 nan 8.250 nan 0.000 0.439 128 L N 1.288 122.509 121.223 -0.004 0.000 2.083 128 L HA -0.166 4.174 4.340 0.000 0.000 0.209 128 L C 2.609 179.542 176.870 0.105 0.000 1.083 128 L CA 1.117 56.005 54.840 0.080 0.000 0.752 128 L CB -0.419 41.649 42.059 0.015 0.000 0.899 128 L HN 0.202 nan 8.230 nan 0.000 0.433 129 K N 0.610 120.974 120.400 -0.059 0.000 2.152 129 K HA -0.224 4.096 4.320 0.000 0.000 0.206 129 K C 1.806 178.397 176.600 -0.014 0.000 1.048 129 K CA 1.499 57.707 56.287 -0.132 0.000 0.933 129 K CB 0.068 32.315 32.500 -0.422 0.000 0.721 129 K HN 0.403 nan 8.250 nan 0.000 0.447 130 E N 0.866 121.058 120.200 -0.012 0.000 2.007 130 E HA -0.240 4.110 4.350 0.000 0.000 0.194 130 E C 1.891 178.523 176.600 0.054 0.000 0.999 130 E CA 1.990 58.389 56.400 -0.001 0.000 0.811 130 E CB -0.148 29.540 29.700 -0.019 0.000 0.762 130 E HN 0.439 nan 8.360 nan 0.000 0.450 131 K N 0.236 120.689 120.400 0.089 0.000 2.286 131 K HA -0.166 4.154 4.320 0.000 0.000 0.203 131 K C 1.585 178.147 176.600 -0.064 0.000 1.045 131 K CA 1.599 57.893 56.287 0.012 0.000 0.935 131 K CB -0.232 32.262 32.500 -0.009 0.000 0.737 131 K HN 0.062 nan 8.250 nan 0.000 0.460 132 F N 1.012 120.946 119.950 -0.026 0.000 2.582 132 F HA 0.262 4.789 4.527 0.000 0.000 0.290 132 F C 0.756 176.544 175.800 -0.021 0.000 1.115 132 F CA 0.195 58.187 58.000 -0.013 0.000 1.445 132 F CB 0.373 39.373 39.000 0.000 0.000 1.126 132 F HN -0.130 nan 8.300 nan 0.000 0.574 133 K N 0.000 120.479 120.400 0.132 0.000 2.780 133 K HA 0.000 4.320 4.320 0.000 0.000 0.191 133 K CA 0.000 56.318 56.287 0.052 0.000 0.838 133 K CB 0.000 32.515 32.500 0.024 0.000 1.064 133 K HN 0.000 nan 8.250 nan 0.000 0.543