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 3ewo_1_A DATA FIRST_RESID -2 DATA SEQUENCE LGSVKPATCE KPKFLEYKTC VGDLAVVIAK ALDEFKEFCI VNAANEHMSH DATA SEQUENCE GGGVAKAIAD FCGPDFVEYC ADYVKKHGPQ QKLVTPSFVK GIQCVNNVVG DATA SEQUENCE PRHGDSNLRE KLVAAYKSVL VGGVVNYVVP VLSSGIFGVD FKISIDAMRE DATA SEQUENCE AFKGCAIRVL LFSLSQEHID YFDATCK 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 -2 L HA 0.000 nan 4.340 nan 0.000 0.249 -2 L C 0.000 176.892 176.870 0.037 0.000 1.165 -2 L CA 0.000 54.858 54.840 0.030 0.000 0.813 -2 L CB 0.000 42.072 42.059 0.022 0.000 0.961 -1 G N 0.999 109.816 108.800 0.029 0.000 2.662 -1 G HA2 0.088 4.049 3.960 0.002 0.000 0.686 -1 G HA3 0.088 4.049 3.960 0.002 0.000 0.686 -1 G C -0.953 173.958 174.900 0.019 0.000 1.271 -1 G CA -0.210 44.906 45.100 0.026 0.000 0.816 -1 G HN 0.661 nan 8.290 nan 0.000 0.608 0 S N -1.053 114.654 115.700 0.010 0.000 2.568 0 S HA 0.798 5.269 4.470 0.002 0.000 0.302 0 S C 0.610 175.203 174.600 -0.012 0.000 1.082 0 S CA -0.120 58.081 58.200 0.001 0.000 1.009 0 S CB 1.781 64.980 63.200 -0.002 0.000 1.069 0 S HN 1.954 nan 8.310 nan 0.000 0.500 1 V N 0.556 120.455 119.914 -0.024 0.000 2.834 1 V HA 0.530 4.651 4.120 0.002 0.000 0.301 1 V C 0.167 176.232 176.094 -0.049 0.000 1.066 1 V CA -0.869 61.403 62.300 -0.047 0.000 1.052 1 V CB 0.431 32.213 31.823 -0.069 0.000 1.021 1 V HN 0.842 nan 8.190 nan 0.000 0.480 2 K N 4.223 124.588 120.400 -0.058 0.000 2.491 2 K HA 0.193 4.514 4.320 0.002 0.000 0.279 2 K C -2.310 174.253 176.600 -0.062 0.000 1.026 2 K CA -0.766 55.489 56.287 -0.054 0.000 1.070 2 K CB 0.043 32.508 32.500 -0.058 0.000 0.887 2 K HN 0.678 nan 8.250 nan 0.000 0.481 3 P HA -0.019 nan 4.420 nan 0.000 0.269 3 P C -1.155 176.106 177.300 -0.066 0.000 1.209 3 P CA -0.179 62.887 63.100 -0.056 0.000 0.776 3 P CB 0.942 32.617 31.700 -0.042 0.000 0.876 4 A N 2.243 125.015 122.820 -0.080 0.000 2.483 4 A HA 0.114 4.435 4.320 0.002 0.000 0.238 4 A C 1.600 179.148 177.584 -0.060 0.000 1.070 4 A CA 0.531 52.518 52.037 -0.083 0.000 0.770 4 A CB -0.446 18.490 19.000 -0.107 0.000 1.008 4 A HN 0.570 nan 8.150 nan 0.000 0.497 5 T N 0.335 114.860 114.554 -0.050 0.000 3.067 5 T HA 0.011 4.362 4.350 0.002 0.000 0.257 5 T C 0.850 175.533 174.700 -0.029 0.000 1.105 5 T CA 0.925 63.005 62.100 -0.035 0.000 1.104 5 T CB -1.174 67.678 68.868 -0.027 0.000 0.925 5 T HN 0.975 nan 8.240 nan 0.000 0.498 6 C N 3.160 122.441 119.300 -0.031 0.000 2.500 6 C HA 0.768 5.229 4.460 0.002 0.000 0.367 6 C C 0.395 175.361 174.990 -0.040 0.000 1.283 6 C CA -1.454 57.549 59.018 -0.025 0.000 2.456 6 C CB 0.665 28.398 27.740 -0.012 0.000 2.457 6 C HN 0.544 nan 8.230 nan 0.000 0.632 7 E N 1.094 121.275 120.200 -0.033 0.000 2.231 7 E HA 0.302 4.653 4.350 0.002 0.000 0.277 7 E C -0.484 176.084 176.600 -0.052 0.000 0.999 7 E CA -0.558 55.818 56.400 -0.040 0.000 0.827 7 E CB 0.660 30.342 29.700 -0.030 0.000 1.101 7 E HN 0.876 nan 8.360 nan 0.000 0.393 8 K N 2.768 123.130 120.400 -0.062 0.000 2.469 8 K HA 0.163 4.484 4.320 0.002 0.000 0.274 8 K C -1.931 174.628 176.600 -0.069 0.000 0.983 8 K CA -0.933 55.310 56.287 -0.073 0.000 0.974 8 K CB -0.290 32.165 32.500 -0.075 0.000 0.913 8 K HN 0.329 nan 8.250 nan 0.000 0.493 9 P HA 0.060 nan 4.420 nan 0.000 0.276 9 P C -0.312 176.919 177.300 -0.114 0.000 1.261 9 P CA -0.505 62.562 63.100 -0.054 0.000 0.800 9 P CB 1.174 32.861 31.700 -0.022 0.000 1.066 10 K N 0.117 120.439 120.400 -0.129 0.000 2.148 10 K HA 0.047 4.368 4.320 0.002 0.000 0.204 10 K C -0.091 176.074 176.600 -0.724 0.000 1.050 10 K CA 1.492 57.567 56.287 -0.354 0.000 0.942 10 K CB -0.300 32.071 32.500 -0.215 0.000 0.724 10 K HN 0.446 nan 8.250 nan 0.000 0.446 11 F N -1.588 118.353 119.950 -0.016 0.000 2.692 11 F HA 0.278 4.805 4.527 0.000 0.000 0.320 11 F C -0.877 174.895 175.800 -0.047 0.000 1.123 11 F CA -1.651 56.336 58.000 -0.022 0.000 0.961 11 F CB 0.459 39.455 39.000 -0.007 0.000 1.383 11 F HN -0.324 nan 8.300 nan 0.000 0.483 12 L N 2.017 123.336 121.223 0.159 0.000 2.601 12 L HA 0.116 4.457 4.340 0.002 0.000 0.277 12 L C -0.503 176.334 176.870 -0.055 0.000 1.219 12 L CA 0.673 55.495 54.840 -0.030 0.000 0.915 12 L CB -0.185 41.839 42.059 -0.058 0.000 1.160 12 L HN 0.540 nan 8.230 nan 0.000 0.494 13 E N 4.558 124.679 120.200 -0.132 0.000 2.234 13 E HA 0.331 4.682 4.350 0.002 0.000 0.266 13 E C -1.581 174.965 176.600 -0.089 0.000 0.877 13 E CA -0.631 55.748 56.400 -0.035 0.000 0.758 13 E CB 1.481 31.216 29.700 0.059 0.000 1.170 13 E HN 0.455 nan 8.360 nan 0.000 0.415 14 Y N 1.434 121.843 120.300 0.182 0.000 2.387 14 Y HA 0.432 4.983 4.550 0.001 0.000 0.336 14 Y C 0.224 176.211 175.900 0.145 0.000 1.067 14 Y CA -0.563 57.646 58.100 0.183 0.000 1.114 14 Y CB 1.570 40.235 38.460 0.341 0.000 1.208 14 Y HN 0.231 nan 8.280 nan 0.000 0.458 15 K N 0.722 121.280 120.400 0.264 0.000 2.444 15 K HA 0.734 5.054 4.320 0.002 0.000 0.252 15 K C -1.003 175.620 176.600 0.038 0.000 0.993 15 K CA -1.090 55.276 56.287 0.131 0.000 0.847 15 K CB 2.410 34.940 32.500 0.050 0.000 1.340 15 K HN 0.693 nan 8.250 nan 0.000 0.446 16 T N -2.724 111.839 114.554 0.015 0.000 2.906 16 T HA 0.609 4.960 4.350 0.002 0.000 0.295 16 T C -1.007 173.693 174.700 0.001 0.000 1.075 16 T CA -0.779 61.310 62.100 -0.017 0.000 1.005 16 T CB 1.488 70.358 68.868 0.005 0.000 1.136 16 T HN 0.691 nan 8.240 nan 0.000 0.498 17 C N 2.190 121.507 119.300 0.028 0.000 2.642 17 C HA 0.693 5.154 4.460 0.002 0.000 0.344 17 C C -0.984 174.041 174.990 0.058 0.000 1.110 17 C CA -0.300 58.729 59.018 0.018 0.000 1.298 17 C CB 0.522 28.245 27.740 -0.029 0.000 1.827 17 C HN 0.943 nan 8.230 nan 0.000 0.467 18 V N 6.092 126.021 119.914 0.025 0.000 2.394 18 V HA 0.960 5.081 4.120 0.002 0.000 0.282 18 V C 0.810 176.908 176.094 0.006 0.000 1.031 18 V CA 1.166 63.479 62.300 0.022 0.000 0.881 18 V CB 0.957 32.779 31.823 -0.001 0.000 0.982 18 V HN 1.439 nan 8.190 nan 0.000 0.451 19 G N 3.779 112.589 108.800 0.017 0.000 2.369 19 G HA2 0.129 4.090 3.960 0.002 0.000 0.293 19 G HA3 0.129 4.090 3.960 0.002 0.000 0.293 19 G C -1.595 173.304 174.900 -0.003 0.000 1.301 19 G CA -0.954 44.141 45.100 -0.008 0.000 0.913 19 G HN 0.497 nan 8.290 nan 0.000 0.540 20 D N -0.356 120.027 120.400 -0.027 0.000 2.378 20 D HA 0.194 4.835 4.640 0.002 0.000 0.238 20 D C 1.752 177.995 176.300 -0.095 0.000 1.180 20 D CA -0.363 53.616 54.000 -0.036 0.000 0.895 20 D CB 1.348 42.128 40.800 -0.033 0.000 1.192 20 D HN 0.350 nan 8.370 nan 0.000 0.438 21 L N 2.368 123.519 121.223 -0.120 0.000 2.043 21 L HA -0.255 4.086 4.340 0.002 0.000 0.212 21 L C 2.065 178.737 176.870 -0.329 0.000 1.075 21 L CA 2.316 56.990 54.840 -0.277 0.000 0.752 21 L CB -0.674 41.229 42.059 -0.260 0.000 0.891 21 L HN 0.524 nan 8.230 nan 0.000 0.432 22 A N -1.357 121.343 122.820 -0.201 0.000 1.908 22 A HA -0.169 4.151 4.320 0.002 0.000 0.218 22 A C 2.248 179.744 177.584 -0.147 0.000 1.181 22 A CA 2.028 53.975 52.037 -0.150 0.000 0.627 22 A CB -1.107 17.877 19.000 -0.027 0.000 0.818 22 A HN 0.324 nan 8.150 nan 0.000 0.445 23 V N -0.378 119.457 119.914 -0.132 0.000 2.287 23 V HA -0.250 3.871 4.120 0.002 0.000 0.248 23 V C 2.563 178.551 176.094 -0.177 0.000 1.053 23 V CA 2.052 64.279 62.300 -0.122 0.000 1.027 23 V CB -0.937 30.833 31.823 -0.088 0.000 0.646 23 V HN 0.380 nan 8.190 nan 0.000 0.447 24 V N -0.058 119.704 119.914 -0.252 0.000 2.295 24 V HA -0.231 3.890 4.120 0.002 0.000 0.246 24 V C 2.323 178.188 176.094 -0.381 0.000 1.049 24 V CA 1.848 63.938 62.300 -0.350 0.000 1.024 24 V CB -0.549 30.918 31.823 -0.594 0.000 0.648 24 V HN 0.386 nan 8.190 nan 0.000 0.447 25 I N 0.634 120.971 120.570 -0.388 0.000 2.286 25 I HA -0.204 3.967 4.170 0.002 0.000 0.248 25 I C 2.718 178.736 176.117 -0.165 0.000 1.115 25 I CA 1.847 62.972 61.300 -0.291 0.000 1.392 25 I CB -1.680 36.096 38.000 -0.372 0.000 1.065 25 I HN 0.316 nan 8.210 nan 0.000 0.418 26 A N 1.051 123.784 122.820 -0.145 0.000 1.883 26 A HA -0.272 4.049 4.320 0.002 0.000 0.217 26 A C 2.480 179.986 177.584 -0.130 0.000 1.186 26 A CA 2.116 54.099 52.037 -0.090 0.000 0.624 26 A CB -0.614 18.343 19.000 -0.071 0.000 0.822 26 A HN 0.386 nan 8.150 nan 0.000 0.444 27 K N -0.391 119.896 120.400 -0.188 0.000 2.009 27 K HA -0.124 4.196 4.320 0.002 0.000 0.210 27 K C 2.174 178.562 176.600 -0.353 0.000 1.049 27 K CA 1.446 57.591 56.287 -0.237 0.000 0.929 27 K CB -0.394 31.962 32.500 -0.241 0.000 0.714 27 K HN 0.356 nan 8.250 nan 0.000 0.440 28 A N 1.058 123.598 122.820 -0.466 0.000 1.940 28 A HA -0.148 4.173 4.320 0.002 0.000 0.219 28 A C 2.127 179.489 177.584 -0.369 0.000 1.176 28 A CA 1.472 53.073 52.037 -0.726 0.000 0.631 28 A CB -0.629 17.696 19.000 -1.125 0.000 0.814 28 A HN 0.360 nan 8.150 nan 0.000 0.446 29 L N -1.038 120.146 121.223 -0.066 0.000 2.156 29 L HA -0.148 4.193 4.340 0.002 0.000 0.208 29 L C 2.281 179.177 176.870 0.044 0.000 1.095 29 L CA 1.595 56.527 54.840 0.153 0.000 0.770 29 L CB -0.371 41.786 42.059 0.163 0.000 0.914 29 L HN 0.435 nan 8.230 nan 0.000 0.439 30 D N -0.402 119.966 120.400 -0.054 0.000 2.162 30 D HA -0.157 4.484 4.640 0.002 0.000 0.203 30 D C 2.065 178.310 176.300 -0.092 0.000 0.967 30 D CA 0.911 54.874 54.000 -0.061 0.000 0.840 30 D CB 0.297 41.051 40.800 -0.075 0.000 0.972 30 D HN 0.240 nan 8.370 nan 0.000 0.482 31 E N -0.826 119.238 120.200 -0.226 0.000 2.170 31 E HA -0.020 4.331 4.350 0.002 0.000 0.191 31 E C -0.042 176.503 176.600 -0.092 0.000 0.981 31 E CA 0.398 56.628 56.400 -0.285 0.000 0.830 31 E CB 0.191 29.521 29.700 -0.616 0.000 0.775 31 E HN 0.265 nan 8.360 nan 0.000 0.470 32 F N 1.386 121.325 119.950 -0.019 0.000 2.436 32 F HA 0.251 4.778 4.527 0.001 0.000 0.340 32 F C 1.353 177.213 175.800 0.099 0.000 1.113 32 F CA -1.714 56.309 58.000 0.040 0.000 1.022 32 F CB 1.574 40.605 39.000 0.053 0.000 1.128 32 F HN -0.241 nan 8.300 nan 0.000 0.466 33 K N 1.973 122.522 120.400 0.250 0.000 2.032 33 K HA -0.124 4.197 4.320 0.002 0.000 0.209 33 K C 0.101 176.788 176.600 0.146 0.000 1.048 33 K CA 1.802 58.174 56.287 0.142 0.000 0.927 33 K CB 0.096 32.638 32.500 0.070 0.000 0.712 33 K HN 0.734 nan 8.250 nan 0.000 0.441 34 E N -1.207 119.078 120.200 0.143 0.000 2.413 34 E HA 0.351 4.702 4.350 0.002 0.000 0.277 34 E C -0.890 175.769 176.600 0.099 0.000 0.958 34 E CA -1.005 55.418 56.400 0.039 0.000 0.779 34 E CB 1.310 30.957 29.700 -0.088 0.000 1.278 34 E HN 0.104 nan 8.360 nan 0.000 0.456 35 F N -1.498 118.385 119.950 -0.112 0.000 2.693 35 F HA 0.585 5.112 4.527 0.001 0.000 0.309 35 F C -1.154 174.524 175.800 -0.203 0.000 1.129 35 F CA -1.420 56.453 58.000 -0.211 0.000 0.948 35 F CB 1.015 39.975 39.000 -0.067 0.000 1.315 35 F HN 0.624 nan 8.300 nan 0.000 0.447 36 C N 3.823 123.049 119.300 -0.123 0.000 2.369 36 C HA 0.718 5.179 4.460 0.002 0.000 0.358 36 C C 0.124 175.259 174.990 0.240 0.000 1.274 36 C CA -0.625 58.353 59.018 -0.067 0.000 1.935 36 C CB -0.306 27.334 27.740 -0.167 0.000 2.431 36 C HN 0.867 nan 8.230 nan 0.000 0.545 37 I N 6.956 127.650 120.570 0.206 0.000 2.331 37 I HA 0.420 4.591 4.170 0.002 0.000 0.292 37 I C -0.396 175.845 176.117 0.208 0.000 0.998 37 I CA -0.298 61.160 61.300 0.263 0.000 1.267 37 I CB 1.395 39.521 38.000 0.210 0.000 1.386 37 I HN 0.517 nan 8.210 nan 0.000 0.476 38 V N 7.400 127.476 119.914 0.270 0.000 2.461 38 V HA 0.217 4.338 4.120 0.002 0.000 0.275 38 V C 0.128 176.336 176.094 0.189 0.000 1.047 38 V CA -0.438 61.997 62.300 0.226 0.000 0.955 38 V CB 1.188 33.154 31.823 0.238 0.000 0.988 38 V HN 0.692 nan 8.190 nan 0.000 0.471 39 N N 3.702 122.486 118.700 0.140 0.000 2.399 39 N HA 0.523 5.264 4.740 0.002 0.000 0.295 39 N C -0.206 175.356 175.510 0.087 0.000 1.048 39 N CA -0.467 52.654 53.050 0.118 0.000 0.886 39 N CB 1.859 40.414 38.487 0.113 0.000 1.185 39 N HN 0.751 nan 8.380 nan 0.000 0.487 40 A N 2.448 125.295 122.820 0.044 0.000 2.923 40 A HA 0.641 4.961 4.320 0.002 0.000 0.306 40 A C 0.245 177.801 177.584 -0.047 0.000 1.542 40 A CA -0.482 51.530 52.037 -0.041 0.000 1.225 40 A CB -1.033 17.905 19.000 -0.103 0.000 1.147 40 A HN 0.768 nan 8.150 nan 0.000 0.542 41 A N 2.475 125.319 122.820 0.040 0.000 2.242 41 A HA 0.688 5.009 4.320 0.002 0.000 0.304 41 A C 0.335 177.977 177.584 0.097 0.000 1.100 41 A CA -0.439 51.680 52.037 0.136 0.000 0.860 41 A CB 0.352 19.490 19.000 0.230 0.000 1.168 41 A HN 0.910 nan 8.150 nan 0.000 0.503 42 N N -1.533 117.260 118.700 0.155 0.000 2.518 42 N HA 0.310 5.051 4.740 0.002 0.000 0.284 42 N C 0.241 175.837 175.510 0.143 0.000 1.230 42 N CA -0.091 53.101 53.050 0.237 0.000 0.941 42 N CB 0.589 39.251 38.487 0.291 0.000 1.219 42 N HN 0.715 nan 8.380 nan 0.000 0.560 43 E N -1.493 118.753 120.200 0.075 0.000 2.358 43 E HA -0.146 4.204 4.350 0.002 0.000 0.195 43 E C 0.276 176.779 176.600 -0.161 0.000 1.010 43 E CA 0.769 57.128 56.400 -0.068 0.000 0.856 43 E CB -0.404 29.209 29.700 -0.146 0.000 0.795 43 E HN 0.599 nan 8.360 nan 0.000 0.504 44 H N 0.668 119.758 119.070 0.033 0.000 2.551 44 H HA 0.138 4.695 4.556 0.001 0.000 0.266 44 H C 0.446 175.734 175.328 -0.068 0.000 0.977 44 H CA 0.670 56.717 56.048 -0.003 0.000 1.163 44 H CB 0.220 29.978 29.762 -0.007 0.000 1.381 44 H HN 0.150 nan 8.280 nan 0.000 0.581 45 M N 0.702 120.294 119.600 -0.012 0.000 2.393 45 M HA -0.226 4.255 4.480 0.002 0.000 0.201 45 M C 1.459 177.382 176.300 -0.629 0.000 0.403 45 M CA 0.301 55.449 55.300 -0.253 0.000 0.471 45 M CB -2.218 30.334 32.600 -0.080 0.000 1.669 45 M HN 0.177 nan 8.290 nan 0.000 0.864 46 S N -0.408 115.076 115.700 -0.361 0.000 2.387 46 S HA -0.049 4.422 4.470 0.002 0.000 0.226 46 S C 0.796 175.261 174.600 -0.225 0.000 1.026 46 S CA 1.300 59.350 58.200 -0.250 0.000 0.972 46 S CB -0.032 63.132 63.200 -0.060 0.000 0.814 46 S HN 0.723 nan 8.310 nan 0.000 0.477 47 H N -1.147 117.994 119.070 0.119 0.000 2.791 47 H HA -0.138 4.419 4.556 0.002 0.000 0.302 47 H C 0.962 176.351 175.328 0.101 0.000 1.198 47 H CA 0.747 56.873 56.048 0.130 0.000 1.145 47 H CB -2.144 27.739 29.762 0.203 0.000 1.385 47 H HN 0.467 nan 8.280 nan 0.000 0.409 48 G N -0.636 108.246 108.800 0.137 0.000 2.551 48 G HA2 0.339 4.299 3.960 0.002 0.000 0.216 48 G HA3 0.339 4.299 3.960 0.002 0.000 0.216 48 G C 0.903 175.857 174.900 0.090 0.000 1.137 48 G CA 0.606 45.765 45.100 0.098 0.000 0.798 48 G HN 0.747 nan 8.290 nan 0.000 0.536 49 G N -2.463 106.391 108.800 0.091 0.000 2.694 49 G HA2 0.621 4.582 3.960 0.002 0.000 0.290 49 G HA3 0.621 4.582 3.960 0.002 0.000 0.290 49 G C 0.328 175.265 174.900 0.061 0.000 1.386 49 G CA 0.013 45.153 45.100 0.067 0.000 0.872 49 G HN 1.183 nan 8.290 nan 0.000 0.475 50 G N -1.084 107.743 108.800 0.046 0.000 2.575 50 G HA2 -0.083 3.878 3.960 0.002 0.000 0.267 50 G HA3 -0.083 3.878 3.960 0.002 0.000 0.267 50 G C 1.313 176.245 174.900 0.053 0.000 1.264 50 G CA 0.820 45.941 45.100 0.035 0.000 0.935 50 G HN 1.825 nan 8.290 nan 0.000 0.568 51 V N 1.050 120.995 119.914 0.053 0.000 2.490 51 V HA 0.055 4.175 4.120 0.002 0.000 0.250 51 V C 3.288 179.432 176.094 0.083 0.000 1.061 51 V CA 3.414 65.767 62.300 0.088 0.000 1.064 51 V CB -1.105 30.793 31.823 0.125 0.000 0.670 51 V HN 1.927 nan 8.190 nan 0.000 0.461 52 A N -0.379 122.491 122.820 0.084 0.000 1.940 52 A HA -0.299 4.022 4.320 0.002 0.000 0.219 52 A C 2.346 180.011 177.584 0.135 0.000 1.176 52 A CA 2.312 54.423 52.037 0.122 0.000 0.631 52 A CB -0.622 18.521 19.000 0.238 0.000 0.814 52 A HN 0.629 nan 8.150 nan 0.000 0.446 53 K N -0.390 120.094 120.400 0.140 0.000 2.057 53 K HA -0.060 4.261 4.320 0.002 0.000 0.206 53 K C 2.154 178.816 176.600 0.103 0.000 1.050 53 K CA 1.192 57.561 56.287 0.138 0.000 0.935 53 K CB -0.337 32.229 32.500 0.109 0.000 0.715 53 K HN 0.354 nan 8.250 nan 0.000 0.439 54 A N 1.175 124.040 122.820 0.076 0.000 1.933 54 A HA -0.107 4.214 4.320 0.002 0.000 0.218 54 A C 2.053 179.669 177.584 0.054 0.000 1.175 54 A CA 1.321 53.395 52.037 0.061 0.000 0.628 54 A CB -0.453 18.570 19.000 0.038 0.000 0.814 54 A HN 0.348 nan 8.150 nan 0.000 0.444 55 I N -0.564 120.011 120.570 0.008 0.000 2.286 55 I HA -0.191 3.980 4.170 0.002 0.000 0.245 55 I C 2.947 178.992 176.117 -0.119 0.000 1.104 55 I CA 0.836 62.089 61.300 -0.078 0.000 1.397 55 I CB -0.277 37.635 38.000 -0.147 0.000 1.072 55 I HN 0.343 nan 8.210 nan 0.000 0.417 56 A N 0.780 123.584 122.820 -0.026 0.000 1.858 56 A HA -0.249 4.072 4.320 0.002 0.000 0.216 56 A C 1.942 179.618 177.584 0.153 0.000 1.190 56 A CA 2.176 54.306 52.037 0.154 0.000 0.617 56 A CB -0.685 18.507 19.000 0.320 0.000 0.827 56 A HN 0.324 nan 8.150 nan 0.000 0.443 57 D N -1.084 119.394 120.400 0.130 0.000 2.123 57 D HA -0.157 4.484 4.640 0.002 0.000 0.196 57 D C 1.596 177.951 176.300 0.091 0.000 0.992 57 D CA 1.371 55.435 54.000 0.106 0.000 0.833 57 D CB -0.487 40.373 40.800 0.099 0.000 0.954 57 D HN 0.466 nan 8.370 nan 0.000 0.455 58 F N 1.122 121.047 119.950 -0.042 0.000 2.051 58 F HA -0.239 4.289 4.527 0.001 0.000 0.296 58 F C 2.355 178.114 175.800 -0.068 0.000 1.122 58 F CA 1.352 59.314 58.000 -0.063 0.000 1.201 58 F CB -0.432 38.512 39.000 -0.094 0.000 0.978 58 F HN -0.015 nan 8.300 nan 0.000 0.472 59 C N 0.737 120.000 119.300 -0.062 0.000 2.435 59 C HA 0.337 4.798 4.460 0.002 0.000 0.279 59 C C 1.382 176.359 174.990 -0.022 0.000 1.321 59 C CA 0.845 59.789 59.018 -0.124 0.000 1.752 59 C CB -1.596 25.955 27.740 -0.315 0.000 1.959 59 C HN 0.960 nan 8.230 nan 0.000 0.500 60 G N -0.187 108.637 108.800 0.040 0.000 2.610 60 G HA2 -0.116 3.845 3.960 0.002 0.000 0.304 60 G HA3 -0.116 3.845 3.960 0.002 0.000 0.304 60 G C -2.065 172.891 174.900 0.094 0.000 1.309 60 G CA -0.217 44.904 45.100 0.035 0.000 0.906 60 G HN 0.015 nan 8.290 nan 0.000 0.521 61 P HA -0.055 nan 4.420 nan 0.000 0.217 61 P C 1.343 178.611 177.300 -0.053 0.000 1.151 61 P CA 1.884 64.984 63.100 -0.001 0.000 0.849 61 P CB -0.040 31.637 31.700 -0.037 0.000 0.787 62 D N -1.536 118.737 120.400 -0.211 0.000 2.123 62 D HA -0.181 4.460 4.640 0.002 0.000 0.196 62 D C 1.816 177.993 176.300 -0.205 0.000 0.992 62 D CA 1.098 54.776 54.000 -0.536 0.000 0.833 62 D CB -0.669 39.216 40.800 -1.525 0.000 0.954 62 D HN 0.208 nan 8.370 nan 0.000 0.455 63 F N 1.760 121.685 119.950 -0.041 0.000 2.163 63 F HA -0.156 4.372 4.527 0.002 0.000 0.297 63 F C 2.213 178.168 175.800 0.258 0.000 1.094 63 F CA 0.832 58.998 58.000 0.276 0.000 1.290 63 F CB -0.263 38.895 39.000 0.264 0.000 1.017 63 F HN -0.273 nan 8.300 nan 0.000 0.483 64 V N 1.141 121.150 119.914 0.158 0.000 2.295 64 V HA -0.328 3.793 4.120 0.002 0.000 0.246 64 V C 2.461 178.574 176.094 0.032 0.000 1.049 64 V CA 2.352 64.705 62.300 0.089 0.000 1.024 64 V CB -0.832 31.091 31.823 0.168 0.000 0.648 64 V HN 0.537 nan 8.190 nan 0.000 0.447 65 E N -0.635 119.591 120.200 0.043 0.000 2.058 65 E HA -0.310 4.041 4.350 0.002 0.000 0.194 65 E C 2.226 178.864 176.600 0.064 0.000 0.997 65 E CA 1.946 58.366 56.400 0.032 0.000 0.801 65 E CB -0.421 29.282 29.700 0.006 0.000 0.746 65 E HN 0.676 nan 8.360 nan 0.000 0.450 66 Y N 1.017 121.328 120.300 0.018 0.000 2.053 66 Y HA -0.342 4.210 4.550 0.002 0.000 0.277 66 Y C 2.509 178.443 175.900 0.058 0.000 1.159 66 Y CA 2.156 60.311 58.100 0.090 0.000 1.125 66 Y CB -0.616 37.966 38.460 0.204 0.000 0.969 66 Y HN 0.233 nan 8.280 nan 0.000 0.492 67 C N 0.249 119.618 119.300 0.116 0.000 2.413 67 C HA -0.193 4.268 4.460 0.002 0.000 0.276 67 C C 3.040 178.046 174.990 0.026 0.000 1.248 67 C CA 1.124 60.164 59.018 0.038 0.000 1.742 67 C CB -1.890 25.814 27.740 -0.060 0.000 2.017 67 C HN 0.749 nan 8.230 nan 0.000 0.481 68 A N 0.982 123.804 122.820 0.003 0.000 1.877 68 A HA -0.202 4.119 4.320 0.002 0.000 0.216 68 A C 1.773 179.351 177.584 -0.011 0.000 1.186 68 A CA 2.221 54.258 52.037 0.001 0.000 0.620 68 A CB -0.609 18.391 19.000 -0.001 0.000 0.822 68 A HN 0.546 nan 8.150 nan 0.000 0.443 69 D N -1.979 118.396 120.400 -0.041 0.000 2.178 69 D HA -0.112 4.529 4.640 0.002 0.000 0.202 69 D C 1.651 177.883 176.300 -0.113 0.000 0.974 69 D CA 1.203 55.151 54.000 -0.087 0.000 0.841 69 D CB -0.382 40.351 40.800 -0.111 0.000 0.953 69 D HN 0.656 nan 8.370 nan 0.000 0.478 70 Y N 1.081 121.258 120.300 -0.204 0.000 2.184 70 Y HA -0.186 4.365 4.550 0.002 0.000 0.290 70 Y C 2.296 178.179 175.900 -0.029 0.000 1.129 70 Y CA 0.998 59.022 58.100 -0.127 0.000 1.144 70 Y CB 0.012 38.377 38.460 -0.159 0.000 0.995 70 Y HN -0.230 nan 8.280 nan 0.000 0.513 71 V N 0.675 120.727 119.914 0.230 0.000 2.427 71 V HA -0.291 3.830 4.120 0.002 0.000 0.248 71 V C 2.234 178.353 176.094 0.042 0.000 1.051 71 V CA 2.204 64.600 62.300 0.160 0.000 1.048 71 V CB -0.598 31.294 31.823 0.116 0.000 0.666 71 V HN 0.316 nan 8.190 nan 0.000 0.456 72 K N 0.611 121.002 120.400 -0.014 0.000 2.097 72 K HA -0.236 4.085 4.320 0.002 0.000 0.206 72 K C 2.228 178.748 176.600 -0.134 0.000 1.049 72 K CA 1.857 58.110 56.287 -0.058 0.000 0.933 72 K CB -0.109 32.355 32.500 -0.060 0.000 0.717 72 K HN 0.442 nan 8.250 nan 0.000 0.442 73 K N -0.841 119.402 120.400 -0.261 0.000 2.076 73 K HA -0.102 4.219 4.320 0.002 0.000 0.204 73 K C 1.084 177.362 176.600 -0.536 0.000 1.051 73 K CA 1.486 57.486 56.287 -0.479 0.000 0.949 73 K CB 0.063 32.117 32.500 -0.744 0.000 0.726 73 K HN 0.335 nan 8.250 nan 0.000 0.443 74 H N -1.130 117.837 119.070 -0.171 0.000 2.705 74 H HA 0.302 4.859 4.556 0.002 0.000 0.269 74 H C 0.382 175.708 175.328 -0.004 0.000 0.998 74 H CA -0.031 55.951 56.048 -0.111 0.000 1.193 74 H CB 1.343 30.992 29.762 -0.189 0.000 1.485 74 H HN 0.465 nan 8.280 nan 0.000 0.521 75 G N 1.335 110.189 108.800 0.090 0.000 2.748 75 G HA2 -0.198 3.763 3.960 0.002 0.000 0.484 75 G HA3 -0.198 3.763 3.960 0.002 0.000 0.484 75 G C -2.573 172.384 174.900 0.095 0.000 1.342 75 G CA -0.843 44.301 45.100 0.075 0.000 0.861 75 G HN 0.087 nan 8.290 nan 0.000 0.533 76 P HA 0.219 nan 4.420 nan 0.000 0.267 76 P C -0.781 176.531 177.300 0.020 0.000 1.200 76 P CA 0.467 63.547 63.100 -0.032 0.000 0.772 76 P CB 0.735 32.345 31.700 -0.149 0.000 0.855 77 Q N 1.753 121.563 119.800 0.018 0.000 2.323 77 Q HA 0.194 4.535 4.340 0.002 0.000 0.271 77 Q C 0.772 176.785 176.000 0.022 0.000 1.048 77 Q CA -0.754 55.072 55.803 0.038 0.000 0.792 77 Q CB 2.241 31.008 28.738 0.048 0.000 1.280 77 Q HN 0.382 nan 8.270 nan 0.000 0.441 78 Q N 0.684 120.498 119.800 0.025 0.000 2.378 78 Q HA 0.077 4.418 4.340 0.002 0.000 0.205 78 Q C -0.083 175.943 176.000 0.042 0.000 0.954 78 Q CA 0.941 56.763 55.803 0.032 0.000 0.901 78 Q CB 0.676 29.428 28.738 0.024 0.000 0.981 78 Q HN 0.411 nan 8.270 nan 0.000 0.483 79 K N -0.059 120.362 120.400 0.034 0.000 2.543 79 K HA 0.376 4.697 4.320 0.002 0.000 0.255 79 K C -2.068 174.535 176.600 0.005 0.000 0.934 79 K CA -0.600 55.707 56.287 0.033 0.000 0.810 79 K CB 1.384 33.904 32.500 0.034 0.000 1.315 79 K HN -0.021 nan 8.250 nan 0.000 0.433 80 L N 4.322 125.546 121.223 0.002 0.000 2.528 80 L HA 0.368 4.709 4.340 0.002 0.000 0.267 80 L C -1.686 175.177 176.870 -0.012 0.000 0.961 80 L CA -0.513 54.286 54.840 -0.067 0.000 0.866 80 L CB 1.997 43.978 42.059 -0.129 0.000 1.248 80 L HN 0.358 nan 8.230 nan 0.000 0.404 81 V N 4.065 123.964 119.914 -0.026 0.000 2.368 81 V HA 0.571 4.692 4.120 0.002 0.000 0.266 81 V C 0.566 176.634 176.094 -0.044 0.000 1.045 81 V CA 0.106 62.403 62.300 -0.005 0.000 0.899 81 V CB 0.958 32.784 31.823 0.005 0.000 1.006 81 V HN 0.886 nan 8.190 nan 0.000 0.470 82 T N 4.318 118.838 114.554 -0.058 0.000 2.940 82 T HA 0.672 5.022 4.350 0.002 0.000 0.288 82 T C -2.884 171.626 174.700 -0.317 0.000 1.045 82 T CA -2.452 59.496 62.100 -0.253 0.000 1.018 82 T CB 2.267 71.046 68.868 -0.148 0.000 1.151 82 T HN 0.364 nan 8.240 nan 0.000 0.529 83 P HA 0.136 nan 4.420 nan 0.000 0.270 83 P C 0.621 177.678 177.300 -0.404 0.000 1.223 83 P CA -0.239 62.466 63.100 -0.659 0.000 0.785 83 P CB 0.779 31.720 31.700 -1.264 0.000 0.923 84 S N 0.595 116.053 115.700 -0.404 0.000 2.497 84 S HA 0.082 4.553 4.470 0.002 0.000 0.221 84 S C 0.665 175.276 174.600 0.018 0.000 1.037 84 S CA -0.109 58.001 58.200 -0.150 0.000 0.920 84 S CB -0.818 62.279 63.200 -0.172 0.000 0.800 84 S HN 0.317 nan 8.310 nan 0.000 0.505 85 F N 0.526 120.447 119.950 -0.049 0.000 3.057 85 F HA -0.142 4.386 4.527 0.002 0.000 0.287 85 F C -0.331 175.417 175.800 -0.086 0.000 0.834 85 F CA 0.248 58.219 58.000 -0.049 0.000 1.147 85 F CB -2.273 36.721 39.000 -0.009 0.000 1.245 85 F HN 0.138 nan 8.300 nan 0.000 0.509 86 V N -0.023 119.884 119.914 -0.012 0.000 2.588 86 V HA 0.267 4.388 4.120 0.002 0.000 0.304 86 V C 0.444 176.492 176.094 -0.077 0.000 1.042 86 V CA -1.672 60.602 62.300 -0.042 0.000 0.877 86 V CB 1.984 33.805 31.823 -0.004 0.000 0.996 86 V HN 0.155 nan 8.190 nan 0.000 0.425 87 K N 2.406 122.774 120.400 -0.054 0.000 2.489 87 K HA 0.317 4.638 4.320 0.002 0.000 0.278 87 K C 1.300 177.844 176.600 -0.093 0.000 1.000 87 K CA 1.314 57.563 56.287 -0.063 0.000 1.012 87 K CB 0.300 32.781 32.500 -0.031 0.000 0.903 87 K HN 1.163 nan 8.250 nan 0.000 0.485 88 G N 3.617 112.337 108.800 -0.132 0.000 2.284 88 G HA2 -0.268 3.693 3.960 0.002 0.000 0.247 88 G HA3 -0.268 3.693 3.960 0.002 0.000 0.247 88 G C 0.214 174.824 174.900 -0.483 0.000 1.012 88 G CA 0.276 45.259 45.100 -0.195 0.000 0.618 88 G HN 0.609 nan 8.290 nan 0.000 0.521 89 I N 1.741 122.015 120.570 -0.493 0.000 2.291 89 I HA 0.235 4.405 4.170 0.002 0.000 0.290 89 I C 1.552 177.423 176.117 -0.409 0.000 1.050 89 I CA -0.442 60.455 61.300 -0.671 0.000 1.245 89 I CB 1.248 38.957 38.000 -0.485 0.000 1.405 89 I HN 0.153 nan 8.210 nan 0.000 0.478 90 Q N 4.092 123.655 119.800 -0.394 0.000 2.124 90 Q HA -0.095 4.246 4.340 0.002 0.000 0.202 90 Q C 0.411 176.271 176.000 -0.233 0.000 0.977 90 Q CA 1.143 56.786 55.803 -0.267 0.000 0.850 90 Q CB 0.173 28.769 28.738 -0.237 0.000 0.901 90 Q HN 0.911 nan 8.270 nan 0.000 0.429 91 C N -4.796 114.372 119.300 -0.219 0.000 3.253 91 C HA 0.612 5.073 4.460 0.002 0.000 0.342 91 C C -0.905 174.026 174.990 -0.099 0.000 1.306 91 C CA -1.439 57.482 59.018 -0.162 0.000 1.207 91 C CB 0.677 28.345 27.740 -0.119 0.000 1.479 91 C HN -0.078 nan 8.230 nan 0.000 0.469 92 V N 2.464 122.357 119.914 -0.036 0.000 2.398 92 V HA 0.490 4.611 4.120 0.002 0.000 0.286 92 V C -0.270 175.878 176.094 0.088 0.000 1.026 92 V CA 0.051 62.374 62.300 0.040 0.000 0.868 92 V CB 1.518 33.399 31.823 0.096 0.000 0.982 92 V HN 0.855 nan 8.190 nan 0.000 0.443 93 N N 4.665 123.432 118.700 0.111 0.000 2.527 93 N HA 0.185 4.926 4.740 0.002 0.000 0.236 93 N C -0.424 175.165 175.510 0.132 0.000 0.999 93 N CA -0.200 52.922 53.050 0.120 0.000 0.935 93 N CB 0.378 38.954 38.487 0.149 0.000 1.132 93 N HN 0.633 nan 8.380 nan 0.000 0.511 94 N N 3.071 121.853 118.700 0.137 0.000 2.439 94 N HA 0.106 4.847 4.740 0.002 0.000 0.243 94 N C -0.744 174.832 175.510 0.110 0.000 1.088 94 N CA -0.118 53.025 53.050 0.155 0.000 0.940 94 N CB 1.390 40.005 38.487 0.213 0.000 1.180 94 N HN 0.183 nan 8.380 nan 0.000 0.505 95 V N 2.702 122.668 119.914 0.087 0.000 2.398 95 V HA 0.218 4.339 4.120 0.002 0.000 0.286 95 V C 0.432 176.567 176.094 0.070 0.000 1.026 95 V CA -0.826 61.508 62.300 0.056 0.000 0.868 95 V CB 1.968 33.798 31.823 0.012 0.000 0.982 95 V HN 0.251 nan 8.190 nan 0.000 0.443 96 V N 5.102 125.073 119.914 0.095 0.000 2.353 96 V HA 0.506 4.627 4.120 0.002 0.000 0.264 96 V C 1.001 177.198 176.094 0.173 0.000 1.049 96 V CA -0.062 62.346 62.300 0.179 0.000 0.896 96 V CB 0.754 32.680 31.823 0.172 0.000 1.025 96 V HN 0.964 nan 8.190 nan 0.000 0.475 97 G N 6.493 115.441 108.800 0.247 0.000 2.588 97 G HA2 0.574 4.535 3.960 0.002 0.000 0.281 97 G HA3 0.574 4.535 3.960 0.002 0.000 0.281 97 G C -2.428 172.578 174.900 0.176 0.000 1.236 97 G CA -1.093 44.113 45.100 0.177 0.000 0.969 97 G HN 0.565 nan 8.290 nan 0.000 0.504 98 P HA 0.300 nan 4.420 nan 0.000 0.274 98 P C -0.625 176.636 177.300 -0.066 0.000 1.256 98 P CA -0.333 62.744 63.100 -0.038 0.000 0.795 98 P CB 1.271 32.960 31.700 -0.019 0.000 1.038 99 R N -1.111 119.287 120.500 -0.169 0.000 2.873 99 R HA 0.353 4.694 4.340 0.002 0.000 0.264 99 R C 0.163 176.454 176.300 -0.015 0.000 1.026 99 R CA -0.953 55.069 56.100 -0.130 0.000 1.002 99 R CB 0.476 30.582 30.300 -0.322 0.000 1.174 99 R HN 0.600 nan 8.270 nan 0.000 0.488 100 H N -0.123 118.939 119.070 -0.013 0.000 3.115 100 H HA -0.001 4.556 4.556 0.001 0.000 0.324 100 H C 1.231 176.545 175.328 -0.024 0.000 1.007 100 H CA 2.385 58.430 56.048 -0.005 0.000 1.385 100 H CB 0.312 30.083 29.762 0.015 0.000 1.351 100 H HN 0.821 nan 8.280 nan 0.000 0.592 101 G N 3.525 111.947 108.800 -0.630 0.000 2.205 101 G HA2 -0.299 3.662 3.960 0.002 0.000 0.261 101 G HA3 -0.299 3.662 3.960 0.002 0.000 0.261 101 G C 0.007 174.801 174.900 -0.177 0.000 0.980 101 G CA 0.234 45.111 45.100 -0.372 0.000 0.632 101 G HN 0.743 nan 8.290 nan 0.000 0.533 102 D N 1.450 121.766 120.400 -0.141 0.000 2.399 102 D HA 0.475 5.115 4.640 0.002 0.000 0.241 102 D C 1.183 177.431 176.300 -0.087 0.000 1.133 102 D CA 0.756 54.698 54.000 -0.096 0.000 0.890 102 D CB 1.150 41.897 40.800 -0.088 0.000 1.201 102 D HN 0.579 nan 8.370 nan 0.000 0.432 103 S N 1.418 117.079 115.700 -0.065 0.000 2.592 103 S HA 0.147 4.618 4.470 0.002 0.000 0.271 103 S C 0.660 175.233 174.600 -0.046 0.000 1.326 103 S CA -0.780 57.387 58.200 -0.054 0.000 1.024 103 S CB 0.707 63.882 63.200 -0.042 0.000 0.921 103 S HN 0.502 nan 8.310 nan 0.000 0.527 104 N N -0.764 117.912 118.700 -0.040 0.000 2.735 104 N HA -0.150 4.591 4.740 0.002 0.000 0.248 104 N C 0.218 175.710 175.510 -0.030 0.000 1.083 104 N CA 0.718 53.749 53.050 -0.031 0.000 0.703 104 N CB -1.576 36.897 38.487 -0.023 0.000 1.005 104 N HN 0.701 nan 8.380 nan 0.000 0.550 105 L N 0.315 121.514 121.223 -0.041 0.000 2.021 105 L HA -0.151 4.190 4.340 0.002 0.000 0.215 105 L C 2.293 179.154 176.870 -0.016 0.000 1.074 105 L CA 2.159 56.978 54.840 -0.036 0.000 0.760 105 L CB -0.250 41.776 42.059 -0.054 0.000 0.889 105 L HN 0.358 nan 8.230 nan 0.000 0.433 106 R N -0.761 119.729 120.500 -0.017 0.000 2.066 106 R HA -0.138 4.203 4.340 0.002 0.000 0.232 106 R C 2.211 178.514 176.300 0.005 0.000 1.131 106 R CA 1.632 57.728 56.100 -0.006 0.000 0.955 106 R CB -0.414 29.877 30.300 -0.014 0.000 0.851 106 R HN 0.494 nan 8.270 nan 0.000 0.432 107 E N 0.699 120.899 120.200 -0.001 0.000 2.097 107 E HA -0.230 4.121 4.350 0.002 0.000 0.196 107 E C 1.900 178.506 176.600 0.010 0.000 1.000 107 E CA 1.423 57.825 56.400 0.004 0.000 0.804 107 E CB 0.056 29.755 29.700 -0.002 0.000 0.740 107 E HN 0.295 nan 8.360 nan 0.000 0.454 108 K N 0.396 120.798 120.400 0.004 0.000 2.057 108 K HA -0.108 4.213 4.320 0.002 0.000 0.206 108 K C 2.260 178.872 176.600 0.020 0.000 1.050 108 K CA 0.812 57.103 56.287 0.006 0.000 0.935 108 K CB -0.135 32.361 32.500 -0.007 0.000 0.715 108 K HN 0.070 nan 8.250 nan 0.000 0.439 109 L N 0.739 121.983 121.223 0.036 0.000 1.990 109 L HA -0.261 4.080 4.340 0.002 0.000 0.213 109 L C 2.383 179.341 176.870 0.146 0.000 1.072 109 L CA 1.254 56.146 54.840 0.086 0.000 0.755 109 L CB -0.788 41.343 42.059 0.121 0.000 0.889 109 L HN -0.007 nan 8.230 nan 0.000 0.432 110 V N 0.151 120.125 119.914 0.100 0.000 2.282 110 V HA -0.370 3.750 4.120 0.002 0.000 0.249 110 V C 2.751 178.889 176.094 0.074 0.000 1.057 110 V CA 2.033 64.379 62.300 0.077 0.000 1.032 110 V CB -1.168 30.670 31.823 0.025 0.000 0.645 110 V HN 0.540 nan 8.190 nan 0.000 0.447 111 A N -0.240 122.609 122.820 0.048 0.000 1.933 111 A HA -0.067 4.254 4.320 0.002 0.000 0.218 111 A C 2.413 180.017 177.584 0.032 0.000 1.175 111 A CA 2.056 54.116 52.037 0.038 0.000 0.628 111 A CB -0.701 18.313 19.000 0.024 0.000 0.814 111 A HN 0.595 nan 8.150 nan 0.000 0.444 112 A N -1.278 121.544 122.820 0.004 0.000 1.873 112 A HA -0.057 4.264 4.320 0.002 0.000 0.215 112 A C 2.082 179.613 177.584 -0.088 0.000 1.186 112 A CA 1.535 53.532 52.037 -0.066 0.000 0.616 112 A CB -0.833 18.078 19.000 -0.147 0.000 0.823 112 A HN 0.543 nan 8.150 nan 0.000 0.442 113 Y N 0.147 120.424 120.300 -0.039 0.000 2.224 113 Y HA -0.143 4.407 4.550 0.001 0.000 0.289 113 Y C 2.409 178.329 175.900 0.034 0.000 1.146 113 Y CA 1.801 59.843 58.100 -0.097 0.000 1.182 113 Y CB -0.182 38.042 38.460 -0.393 0.000 0.983 113 Y HN 0.238 nan 8.280 nan 0.000 0.524 114 K N -0.288 120.210 120.400 0.164 0.000 2.147 114 K HA -0.158 4.163 4.320 0.002 0.000 0.205 114 K C 2.244 178.929 176.600 0.141 0.000 1.049 114 K CA 1.485 57.874 56.287 0.170 0.000 0.936 114 K CB -0.259 32.303 32.500 0.104 0.000 0.722 114 K HN 0.332 nan 8.250 nan 0.000 0.446 115 S N 0.135 115.896 115.700 0.101 0.000 2.515 115 S HA -0.042 4.429 4.470 0.002 0.000 0.231 115 S C 1.913 176.565 174.600 0.088 0.000 0.987 115 S CA 0.473 58.718 58.200 0.075 0.000 0.936 115 S CB -0.128 63.101 63.200 0.048 0.000 0.766 115 S HN 0.000 nan 8.310 nan 0.000 0.528 116 V N 1.272 121.256 119.914 0.117 0.000 2.392 116 V HA -0.043 4.077 4.120 0.002 0.000 0.249 116 V C 1.185 177.310 176.094 0.052 0.000 1.059 116 V CA 1.044 63.413 62.300 0.115 0.000 1.051 116 V CB -0.894 31.055 31.823 0.211 0.000 0.658 116 V HN 0.441 nan 8.190 nan 0.000 0.455 117 L N 0.065 121.279 121.223 -0.015 0.000 2.490 117 L HA 0.148 4.489 4.340 0.002 0.000 0.274 117 L C -0.289 176.669 176.870 0.147 0.000 1.201 117 L CA 1.103 55.930 54.840 -0.022 0.000 0.869 117 L CB 0.573 42.613 42.059 -0.032 0.000 1.123 117 L HN -0.083 nan 8.230 nan 0.000 0.484 118 V N 2.375 122.450 119.914 0.268 0.000 2.577 118 V HA 0.512 4.633 4.120 0.002 0.000 0.303 118 V C 0.542 176.697 176.094 0.103 0.000 1.042 118 V CA -0.955 61.439 62.300 0.157 0.000 0.872 118 V CB 1.646 33.550 31.823 0.136 0.000 0.998 118 V HN 0.857 nan 8.190 nan 0.000 0.423 119 G N 2.299 111.132 108.800 0.054 0.000 2.313 119 G HA2 0.447 4.408 3.960 0.002 0.000 0.250 119 G HA3 0.447 4.408 3.960 0.002 0.000 0.250 119 G C 1.057 175.957 174.900 0.001 0.000 1.281 119 G CA 0.780 45.897 45.100 0.028 0.000 0.917 119 G HN 1.974 nan 8.290 nan 0.000 0.501 120 G N 0.111 108.903 108.800 -0.013 0.000 2.141 120 G HA2 -0.130 3.831 3.960 0.002 0.000 0.231 120 G HA3 -0.130 3.831 3.960 0.002 0.000 0.231 120 G C 0.056 174.907 174.900 -0.082 0.000 0.984 120 G CA 0.233 45.308 45.100 -0.043 0.000 0.660 120 G HN 1.380 nan 8.290 nan 0.000 0.525 121 V N 0.822 120.681 119.914 -0.092 0.000 2.531 121 V HA 0.579 4.700 4.120 0.002 0.000 0.301 121 V C 1.137 177.089 176.094 -0.236 0.000 1.034 121 V CA 0.022 62.180 62.300 -0.237 0.000 0.865 121 V CB 1.757 33.361 31.823 -0.366 0.000 0.995 121 V HN 0.864 nan 8.190 nan 0.000 0.424 122 V N 0.890 120.630 119.914 -0.291 0.000 3.570 122 V HA 0.442 4.563 4.120 0.002 0.000 0.257 122 V C 0.448 176.350 176.094 -0.319 0.000 1.272 122 V CA 0.207 62.394 62.300 -0.189 0.000 1.079 122 V CB 0.217 31.952 31.823 -0.147 0.000 0.829 122 V HN 0.700 nan 8.190 nan 0.000 0.454 123 N N 0.759 119.107 118.700 -0.588 0.000 2.400 123 N HA 0.599 5.340 4.740 0.002 0.000 0.288 123 N C -1.730 173.327 175.510 -0.756 0.000 1.024 123 N CA -0.089 52.466 53.050 -0.825 0.000 0.894 123 N CB 1.619 39.378 38.487 -1.212 0.000 1.173 123 N HN 0.439 nan 8.380 nan 0.000 0.487 124 Y N -0.477 119.617 120.300 -0.343 0.000 2.477 124 Y HA 0.474 5.025 4.550 0.001 0.000 0.347 124 Y C -0.211 175.756 175.900 0.110 0.000 0.981 124 Y CA -1.024 57.053 58.100 -0.038 0.000 1.033 124 Y CB 1.937 40.360 38.460 -0.062 0.000 1.245 124 Y HN 0.077 nan 8.280 nan 0.000 0.455 125 V N 4.154 124.279 119.914 0.351 0.000 2.350 125 V HA 0.509 4.630 4.120 0.002 0.000 0.285 125 V C -0.895 175.474 176.094 0.459 0.000 1.014 125 V CA -0.744 61.744 62.300 0.314 0.000 0.831 125 V CB 1.344 33.204 31.823 0.062 0.000 1.000 125 V HN 0.543 nan 8.190 nan 0.000 0.433 126 V N 7.869 128.072 119.914 0.482 0.000 2.540 126 V HA 0.553 4.674 4.120 0.002 0.000 0.302 126 V C -2.200 173.921 176.094 0.044 0.000 1.035 126 V CA -1.699 60.816 62.300 0.357 0.000 0.873 126 V CB 2.295 34.356 31.823 0.397 0.000 0.992 126 V HN 0.671 nan 8.190 nan 0.000 0.428 127 P HA 0.317 nan 4.420 nan 0.000 0.281 127 P C -0.551 176.639 177.300 -0.183 0.000 1.281 127 P CA -0.528 62.176 63.100 -0.660 0.000 0.811 127 P CB 1.370 32.764 31.700 -0.510 0.000 1.154 128 V N 1.966 121.789 119.914 -0.151 0.000 2.364 128 V HA 0.032 4.153 4.120 0.002 0.000 0.252 128 V C 0.975 177.092 176.094 0.038 0.000 1.075 128 V CA -0.024 62.301 62.300 0.042 0.000 1.033 128 V CB -1.214 30.631 31.823 0.037 0.000 1.116 128 V HN 0.322 nan 8.190 nan 0.000 0.488 129 L N 4.173 125.429 121.223 0.054 0.000 2.514 129 L HA 0.057 4.398 4.340 0.002 0.000 0.280 129 L C 1.538 178.421 176.870 0.022 0.000 1.223 129 L CA 0.544 55.336 54.840 -0.082 0.000 0.864 129 L CB 0.352 42.180 42.059 -0.385 0.000 1.118 129 L HN 0.866 nan 8.230 nan 0.000 0.494 130 S N -0.370 115.353 115.700 0.038 0.000 2.981 130 S HA -0.216 4.255 4.470 0.002 0.000 0.274 130 S C 1.232 175.929 174.600 0.162 0.000 1.297 130 S CA 1.314 59.624 58.200 0.183 0.000 1.266 130 S CB -1.103 62.226 63.200 0.215 0.000 1.542 130 S HN 0.959 nan 8.310 nan 0.000 0.674 131 S N 0.174 115.932 115.700 0.096 0.000 2.575 131 S HA 0.431 4.902 4.470 0.002 0.000 0.215 131 S C 1.357 176.032 174.600 0.125 0.000 0.966 131 S CA 0.517 58.788 58.200 0.119 0.000 0.911 131 S CB 0.254 63.513 63.200 0.098 0.000 0.780 131 S HN 0.792 nan 8.310 nan 0.000 0.514 132 G N 2.018 110.859 108.800 0.067 0.000 3.199 132 G HA2 0.307 4.268 3.960 0.002 0.000 0.184 132 G HA3 0.307 4.268 3.960 0.002 0.000 0.184 132 G C 0.940 175.885 174.900 0.075 0.000 1.974 132 G CA -0.005 45.125 45.100 0.050 0.000 0.885 132 G HN 0.354 nan 8.290 nan 0.000 0.575 133 I N -0.533 120.061 120.570 0.040 0.000 2.315 133 I HA -0.150 4.021 4.170 0.002 0.000 0.251 133 I C 2.228 178.535 176.117 0.316 0.000 1.125 133 I CA 1.309 62.685 61.300 0.126 0.000 1.392 133 I CB -0.029 38.028 38.000 0.095 0.000 1.065 133 I HN 0.135 nan 8.210 nan 0.000 0.424 134 F N 1.720 121.705 119.950 0.059 0.000 2.451 134 F HA 0.101 4.629 4.527 0.002 0.000 0.299 134 F C 2.139 177.988 175.800 0.082 0.000 1.101 134 F CA 0.823 58.861 58.000 0.063 0.000 1.436 134 F CB -1.396 37.636 39.000 0.052 0.000 1.074 134 F HN 0.343 nan 8.300 nan 0.000 0.553 135 G N 0.364 109.317 108.800 0.255 0.000 2.143 135 G HA2 -0.257 3.704 3.960 0.002 0.000 0.248 135 G HA3 -0.257 3.704 3.960 0.002 0.000 0.248 135 G C 0.147 175.164 174.900 0.195 0.000 0.991 135 G CA 0.277 45.476 45.100 0.166 0.000 0.689 135 G HN 0.198 nan 8.290 nan 0.000 0.522 136 V N 0.904 120.937 119.914 0.197 0.000 2.649 136 V HA 0.374 4.495 4.120 0.002 0.000 0.292 136 V C 0.858 177.012 176.094 0.099 0.000 1.055 136 V CA -0.473 61.921 62.300 0.156 0.000 1.023 136 V CB 1.640 33.535 31.823 0.120 0.000 0.992 136 V HN 0.409 nan 8.190 nan 0.000 0.480 137 D N 3.296 123.719 120.400 0.039 0.000 2.520 137 D HA -0.089 4.552 4.640 0.002 0.000 0.243 137 D C 1.028 177.218 176.300 -0.183 0.000 1.160 137 D CA -0.021 53.923 54.000 -0.093 0.000 0.877 137 D CB 0.460 41.157 40.800 -0.171 0.000 1.150 137 D HN 0.465 nan 8.370 nan 0.000 0.494 138 F N 3.443 123.264 119.950 -0.215 0.000 2.250 138 F HA -0.104 4.424 4.527 0.001 0.000 0.301 138 F C 1.771 177.380 175.800 -0.317 0.000 1.077 138 F CA 0.754 58.544 58.000 -0.351 0.000 1.348 138 F CB -0.444 38.061 39.000 -0.825 0.000 1.040 138 F HN 0.241 nan 8.300 nan 0.000 0.509 139 K N 1.304 121.028 120.400 -1.128 0.000 2.026 139 K HA -0.071 4.250 4.320 0.002 0.000 0.208 139 K C 2.114 178.491 176.600 -0.372 0.000 1.048 139 K CA 2.034 57.692 56.287 -1.048 0.000 0.929 139 K CB -0.457 31.212 32.500 -1.384 0.000 0.713 139 K HN 0.377 nan 8.250 nan 0.000 0.439 140 I N 0.701 121.103 120.570 -0.279 0.000 2.286 140 I HA -0.259 3.912 4.170 0.002 0.000 0.248 140 I C 2.659 178.753 176.117 -0.038 0.000 1.115 140 I CA 0.840 62.069 61.300 -0.118 0.000 1.392 140 I CB -0.322 37.620 38.000 -0.097 0.000 1.065 140 I HN 0.137 nan 8.210 nan 0.000 0.418 141 S N 1.196 116.890 115.700 -0.009 0.000 2.356 141 S HA -0.138 4.333 4.470 0.002 0.000 0.223 141 S C 2.080 176.708 174.600 0.047 0.000 1.032 141 S CA 1.355 59.623 58.200 0.113 0.000 1.005 141 S CB -0.273 63.019 63.200 0.153 0.000 0.867 141 S HN 0.309 nan 8.310 nan 0.000 0.449 142 I N 1.662 122.257 120.570 0.042 0.000 2.179 142 I HA -0.198 3.973 4.170 0.002 0.000 0.242 142 I C 2.113 178.218 176.117 -0.020 0.000 1.088 142 I CA 1.510 62.838 61.300 0.047 0.000 1.357 142 I CB -0.557 37.620 38.000 0.295 0.000 1.051 142 I HN 0.265 nan 8.210 nan 0.000 0.409 143 D N 1.328 121.756 120.400 0.047 0.000 2.133 143 D HA -0.206 4.435 4.640 0.002 0.000 0.195 143 D C 2.260 178.500 176.300 -0.100 0.000 0.997 143 D CA 1.669 55.660 54.000 -0.014 0.000 0.840 143 D CB -0.405 40.403 40.800 0.013 0.000 0.947 143 D HN 0.381 nan 8.370 nan 0.000 0.452 144 A N 0.986 123.742 122.820 -0.108 0.000 1.917 144 A HA -0.239 4.082 4.320 0.002 0.000 0.219 144 A C 2.192 179.543 177.584 -0.387 0.000 1.182 144 A CA 1.958 53.917 52.037 -0.130 0.000 0.633 144 A CB -0.706 18.313 19.000 0.032 0.000 0.819 144 A HN 0.263 nan 8.150 nan 0.000 0.448 145 M N -0.946 118.176 119.600 -0.797 0.000 2.086 145 M HA -0.171 4.309 4.480 0.002 0.000 0.261 145 M C 2.338 178.264 176.300 -0.624 0.000 1.067 145 M CA 1.689 56.222 55.300 -1.279 0.000 1.116 145 M CB -0.215 31.560 32.600 -1.374 0.000 1.348 145 M HN 0.397 nan 8.290 nan 0.000 0.407 146 R N -0.120 120.224 120.500 -0.260 0.000 2.081 146 R HA -0.196 4.145 4.340 0.002 0.000 0.235 146 R C 2.148 178.441 176.300 -0.012 0.000 1.131 146 R CA 1.922 58.018 56.100 -0.006 0.000 0.960 146 R CB -0.581 29.709 30.300 -0.016 0.000 0.856 146 R HN 0.597 nan 8.270 nan 0.000 0.436 147 E N 0.916 121.066 120.200 -0.083 0.000 2.051 147 E HA -0.181 4.170 4.350 0.002 0.000 0.192 147 E C 1.966 178.539 176.600 -0.045 0.000 0.991 147 E CA 1.223 57.595 56.400 -0.047 0.000 0.799 147 E CB -0.054 29.615 29.700 -0.051 0.000 0.748 147 E HN 0.323 nan 8.360 nan 0.000 0.449 148 A N 0.279 123.008 122.820 -0.152 0.000 1.908 148 A HA -0.149 4.172 4.320 0.002 0.000 0.218 148 A C 1.727 179.362 177.584 0.085 0.000 1.181 148 A CA 1.374 53.338 52.037 -0.122 0.000 0.627 148 A CB -0.590 18.218 19.000 -0.320 0.000 0.818 148 A HN 0.399 nan 8.150 nan 0.000 0.445 149 F N -0.399 119.571 119.950 0.033 0.000 2.746 149 F HA 0.271 4.799 4.527 0.002 0.000 0.297 149 F C 1.003 176.822 175.800 0.031 0.000 1.113 149 F CA -0.515 57.498 58.000 0.022 0.000 1.367 149 F CB -0.590 38.430 39.000 0.033 0.000 1.111 149 F HN 0.091 nan 8.300 nan 0.000 0.590 150 K N 0.339 120.872 120.400 0.223 0.000 2.524 150 K HA 0.236 4.557 4.320 0.002 0.000 0.279 150 K C 1.359 178.033 176.600 0.124 0.000 0.993 150 K CA 1.176 57.556 56.287 0.155 0.000 1.030 150 K CB 0.029 32.592 32.500 0.104 0.000 0.891 150 K HN 0.424 nan 8.250 nan 0.000 0.488 151 G N 2.619 111.488 108.800 0.116 0.000 2.205 151 G HA2 -0.285 3.676 3.960 0.002 0.000 0.261 151 G HA3 -0.285 3.676 3.960 0.002 0.000 0.261 151 G C 0.057 175.012 174.900 0.093 0.000 0.980 151 G CA 0.143 45.310 45.100 0.111 0.000 0.632 151 G HN 0.666 nan 8.290 nan 0.000 0.533 152 C N 1.869 121.213 119.300 0.073 0.000 2.435 152 C HA 0.707 5.168 4.460 0.002 0.000 0.375 152 C C 1.348 176.322 174.990 -0.026 0.000 1.281 152 C CA 0.164 59.191 59.018 0.016 0.000 1.963 152 C CB 0.604 28.341 27.740 -0.004 0.000 2.490 152 C HN 1.058 nan 8.230 nan 0.000 0.557 153 A N 5.895 128.687 122.820 -0.045 0.000 3.037 153 A HA 0.520 4.841 4.320 0.002 0.000 0.272 153 A C 0.183 177.716 177.584 -0.085 0.000 1.723 153 A CA 0.027 52.020 52.037 -0.073 0.000 1.413 153 A CB -0.699 18.242 19.000 -0.099 0.000 1.112 153 A HN 0.864 nan 8.150 nan 0.000 0.606 154 I N -2.799 117.699 120.570 -0.119 0.000 3.239 154 I HA 0.700 4.871 4.170 0.002 0.000 0.314 154 I C -0.686 175.339 176.117 -0.154 0.000 1.126 154 I CA -1.504 59.723 61.300 -0.123 0.000 0.973 154 I CB 1.962 39.877 38.000 -0.141 0.000 1.252 154 I HN 0.202 nan 8.210 nan 0.000 0.463 155 R N 1.765 122.169 120.500 -0.160 0.000 2.393 155 R HA 0.734 5.075 4.340 0.002 0.000 0.310 155 R C -1.388 174.849 176.300 -0.106 0.000 0.968 155 R CA -0.874 55.141 56.100 -0.142 0.000 0.867 155 R CB 2.419 32.611 30.300 -0.180 0.000 1.124 155 R HN 0.483 nan 8.270 nan 0.000 0.450 156 V N 4.536 124.457 119.914 0.010 0.000 2.443 156 V HA 0.196 4.317 4.120 0.002 0.000 0.293 156 V C -0.856 175.420 176.094 0.304 0.000 1.021 156 V CA -0.849 61.539 62.300 0.147 0.000 0.848 156 V CB 1.711 33.604 31.823 0.116 0.000 0.998 156 V HN 0.489 nan 8.190 nan 0.000 0.424 157 L N 6.670 128.107 121.223 0.356 0.000 2.282 157 L HA 0.540 4.881 4.340 0.002 0.000 0.287 157 L C -0.485 176.517 176.870 0.220 0.000 1.075 157 L CA -0.068 54.912 54.840 0.233 0.000 0.839 157 L CB 0.869 43.007 42.059 0.133 0.000 1.219 157 L HN 0.647 nan 8.230 nan 0.000 0.434 158 L N 6.793 128.068 121.223 0.087 0.000 2.349 158 L HA 0.607 4.948 4.340 0.002 0.000 0.275 158 L C -0.678 176.252 176.870 0.101 0.000 1.115 158 L CA 0.182 55.033 54.840 0.018 0.000 0.820 158 L CB 0.541 42.421 42.059 -0.299 0.000 1.135 158 L HN 0.587 nan 8.230 nan 0.000 0.445 159 F N 2.535 122.477 119.950 -0.013 0.000 2.613 159 F HA 0.886 5.414 4.527 0.002 0.000 0.314 159 F C -0.596 175.212 175.800 0.012 0.000 1.075 159 F CA -0.637 57.349 58.000 -0.022 0.000 0.945 159 F CB 1.578 40.552 39.000 -0.043 0.000 1.310 159 F HN 0.570 nan 8.300 nan 0.000 0.467 160 S N 1.356 117.117 115.700 0.102 0.000 2.567 160 S HA 0.429 4.900 4.470 0.002 0.000 0.270 160 S C -0.225 174.393 174.600 0.031 0.000 1.152 160 S CA -0.813 57.382 58.200 -0.008 0.000 0.835 160 S CB 1.332 64.512 63.200 -0.033 0.000 1.115 160 S HN 0.940 nan 8.310 nan 0.000 0.459 161 L N 1.724 122.925 121.223 -0.037 0.000 2.291 161 L HA 0.166 4.507 4.340 0.002 0.000 0.214 161 L C 1.197 177.973 176.870 -0.156 0.000 1.120 161 L CA 0.772 55.572 54.840 -0.067 0.000 0.799 161 L CB -0.025 41.997 42.059 -0.062 0.000 0.925 161 L HN 0.569 nan 8.230 nan 0.000 0.446 162 S N -0.896 114.616 115.700 -0.312 0.000 2.429 162 S HA 0.106 4.577 4.470 0.002 0.000 0.302 162 S C 0.659 175.094 174.600 -0.276 0.000 1.115 162 S CA -0.659 57.291 58.200 -0.417 0.000 1.095 162 S CB 1.646 64.305 63.200 -0.902 0.000 0.987 162 S HN 0.156 nan 8.310 nan 0.000 0.474 163 Q N 3.589 123.295 119.800 -0.157 0.000 2.124 163 Q HA -0.132 4.209 4.340 0.002 0.000 0.202 163 Q C 1.779 177.750 176.000 -0.048 0.000 0.977 163 Q CA 2.311 58.073 55.803 -0.069 0.000 0.850 163 Q CB -0.287 28.427 28.738 -0.040 0.000 0.901 163 Q HN 0.929 nan 8.270 nan 0.000 0.429 164 E N -1.079 119.059 120.200 -0.103 0.000 2.097 164 E HA -0.275 4.076 4.350 0.002 0.000 0.196 164 E C 1.753 178.333 176.600 -0.032 0.000 1.000 164 E CA 1.454 57.818 56.400 -0.061 0.000 0.804 164 E CB -0.164 29.456 29.700 -0.134 0.000 0.740 164 E HN 0.692 nan 8.360 nan 0.000 0.454 165 H N -0.667 118.171 119.070 -0.387 0.000 2.321 165 H HA -0.122 4.435 4.556 0.001 0.000 0.300 165 H C 2.123 177.509 175.328 0.097 0.000 1.087 165 H CA 0.945 56.821 56.048 -0.288 0.000 1.319 165 H CB 0.210 29.794 29.762 -0.296 0.000 1.379 165 H HN 0.224 nan 8.280 nan 0.000 0.501 166 I N 1.186 121.866 120.570 0.182 0.000 2.286 166 I HA -0.187 3.984 4.170 0.002 0.000 0.245 166 I C 1.752 177.997 176.117 0.214 0.000 1.104 166 I CA 0.978 62.389 61.300 0.186 0.000 1.397 166 I CB -0.927 37.133 38.000 0.100 0.000 1.072 166 I HN 0.206 nan 8.210 nan 0.000 0.417 167 D N 0.047 120.545 120.400 0.164 0.000 2.133 167 D HA -0.267 4.374 4.640 0.002 0.000 0.195 167 D C 2.112 178.518 176.300 0.177 0.000 0.997 167 D CA 1.321 55.408 54.000 0.145 0.000 0.840 167 D CB -0.458 40.416 40.800 0.123 0.000 0.947 167 D HN 0.371 nan 8.370 nan 0.000 0.452 168 Y N 0.313 120.720 120.300 0.180 0.000 2.200 168 Y HA -0.211 4.340 4.550 0.002 0.000 0.290 168 Y C 2.149 178.118 175.900 0.115 0.000 1.137 168 Y CA 1.149 59.364 58.100 0.191 0.000 1.163 168 Y CB -0.611 38.084 38.460 0.391 0.000 0.988 168 Y HN -0.059 nan 8.280 nan 0.000 0.518 169 F N 1.321 121.266 119.950 -0.008 0.000 2.126 169 F HA -0.250 4.278 4.527 0.001 0.000 0.299 169 F C 1.954 177.623 175.800 -0.219 0.000 1.096 169 F CA 2.268 60.167 58.000 -0.168 0.000 1.255 169 F CB -0.510 38.442 39.000 -0.080 0.000 0.997 169 F HN 0.064 nan 8.300 nan 0.000 0.479 170 D N 0.564 120.856 120.400 -0.180 0.000 2.178 170 D HA -0.157 4.484 4.640 0.002 0.000 0.201 170 D C 2.325 178.435 176.300 -0.317 0.000 0.980 170 D CA 1.382 55.244 54.000 -0.230 0.000 0.842 170 D CB -0.644 40.135 40.800 -0.034 0.000 0.948 170 D HN 0.425 nan 8.370 nan 0.000 0.472 171 A N 0.553 123.178 122.820 -0.323 0.000 2.066 171 A HA -0.098 4.223 4.320 0.002 0.000 0.218 171 A C 2.249 179.572 177.584 -0.435 0.000 1.157 171 A CA 1.859 53.705 52.037 -0.319 0.000 0.670 171 A CB -0.723 18.121 19.000 -0.260 0.000 0.804 171 A HN 0.361 nan 8.150 nan 0.000 0.453 172 T N -4.318 109.854 114.554 -0.636 0.000 3.055 172 T HA -0.087 4.264 4.350 0.002 0.000 0.265 172 T C 1.479 175.895 174.700 -0.473 0.000 1.111 172 T CA 1.342 63.095 62.100 -0.579 0.000 1.118 172 T CB -0.793 67.684 68.868 -0.652 0.000 0.909 172 T HN 0.356 nan 8.240 nan 0.000 0.501 173 C N 0.887 119.886 119.300 -0.500 0.000 2.696 173 C HA 0.375 4.836 4.460 0.002 0.000 0.264 173 C C 1.463 176.327 174.990 -0.209 0.000 1.288 173 C CA -0.979 57.828 59.018 -0.350 0.000 1.717 173 C CB -0.819 26.704 27.740 -0.360 0.000 1.893 173 C HN 0.481 nan 8.230 nan 0.000 0.577 174 K N 0.000 120.278 120.400 -0.203 0.000 2.780 174 K HA 0.000 4.321 4.320 0.002 0.000 0.191 174 K CA 0.000 56.207 56.287 -0.133 0.000 0.838 174 K CB 0.000 32.426 32.500 -0.123 0.000 1.064 174 K HN 0.000 nan 8.250 nan 0.000 0.543