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 1z5g_1_C DATA FIRST_RESID 7 DATA SEQUENCE TLNPGTNVAK LAEQAPVHWV SVAQIENSLT GRPPMAVGFD IDDTVLFSSP DATA SEQUENCE GFWRGKKTYS PDSDDYLKNP AFWEKMNNGW DEFSIPKEAA RQLIDMHVRR DATA SEQUENCE GDSIYFVTGR SQTKTETVSK TLADNFHIPA ANMNPVIFAG DKPEQNTKVQ DATA SEQUENCE WLQEKNMRIF YGDSDNDITA ARDCGIRGIR ILRAANSTYK PLPQAGAFGE DATA SEQUENCE EVIVNSEY 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.702 174.700 0.003 0.000 1.109 7 T CA 0.000 62.102 62.100 0.003 0.000 1.349 7 T CB 0.000 68.870 68.868 0.003 0.000 0.612 8 L N 3.046 124.271 121.223 0.002 0.000 2.156 8 L HA 0.223 4.563 4.340 -0.000 0.000 0.208 8 L C 0.955 177.826 176.870 0.001 0.000 1.095 8 L CA 0.782 55.623 54.840 0.002 0.000 0.770 8 L CB 0.026 42.086 42.059 0.001 0.000 0.914 8 L HN 0.571 nan 8.230 nan 0.000 0.439 9 N N 0.105 118.806 118.700 0.001 0.000 2.851 9 N HA 0.184 4.924 4.740 -0.000 0.000 0.248 9 N C -1.682 173.829 175.510 0.002 0.000 1.221 9 N CA -0.613 52.438 53.050 0.001 0.000 0.847 9 N CB 1.100 39.588 38.487 0.001 0.000 1.150 9 N HN 0.098 nan 8.380 nan 0.000 0.507 10 P HA 0.016 nan 4.420 nan 0.000 0.223 10 P C 0.873 178.175 177.300 0.003 0.000 1.151 10 P CA 0.724 63.826 63.100 0.003 0.000 0.787 10 P CB 0.595 32.297 31.700 0.004 0.000 0.788 11 G N -0.646 108.155 108.800 0.002 0.000 2.692 11 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.248 11 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.248 11 G C -0.403 174.499 174.900 0.003 0.000 1.340 11 G CA 0.097 45.198 45.100 0.002 0.000 0.896 11 G HN 0.664 nan 8.290 nan 0.000 0.570 12 T N -1.222 113.334 114.554 0.003 0.000 2.693 12 T HA 0.616 4.966 4.350 -0.000 0.000 0.304 12 T C -0.960 173.742 174.700 0.003 0.000 1.471 12 T CA 0.608 62.710 62.100 0.003 0.000 0.993 12 T CB 1.346 70.216 68.868 0.003 0.000 1.554 12 T HN 2.114 nan 8.240 nan 0.000 0.496 13 N N -0.511 118.192 118.700 0.004 0.000 2.610 13 N HA 0.452 5.192 4.740 -0.000 0.000 0.264 13 N C 0.414 175.927 175.510 0.004 0.000 1.348 13 N CA -0.569 52.483 53.050 0.004 0.000 0.819 13 N CB 1.121 39.610 38.487 0.004 0.000 1.521 13 N HN 0.312 nan 8.380 nan 0.000 0.497 14 V N 0.102 120.018 119.914 0.004 0.000 2.594 14 V HA -0.100 4.020 4.120 -0.000 0.000 0.253 14 V C 2.036 178.133 176.094 0.006 0.000 1.069 14 V CA 2.399 64.702 62.300 0.004 0.000 1.082 14 V CB -1.147 30.678 31.823 0.003 0.000 0.680 14 V HN 0.850 nan 8.190 nan 0.000 0.469 15 A N -0.298 122.526 122.820 0.006 0.000 1.898 15 A HA -0.205 4.115 4.320 -0.000 0.000 0.216 15 A C 2.192 179.782 177.584 0.010 0.000 1.181 15 A CA 2.041 54.083 52.037 0.008 0.000 0.620 15 A CB -0.519 18.485 19.000 0.008 0.000 0.819 15 A HN 0.502 nan 8.150 nan 0.000 0.442 16 K N 0.061 120.467 120.400 0.009 0.000 2.103 16 K HA 0.089 4.409 4.320 -0.000 0.000 0.204 16 K C 1.709 178.316 176.600 0.012 0.000 1.052 16 K CA 1.077 57.370 56.287 0.011 0.000 0.945 16 K CB -0.521 31.985 32.500 0.010 0.000 0.722 16 K HN 0.469 nan 8.250 nan 0.000 0.443 17 L N -0.396 120.833 121.223 0.009 0.000 2.083 17 L HA -0.088 4.252 4.340 -0.000 0.000 0.209 17 L C 1.987 178.862 176.870 0.009 0.000 1.083 17 L CA 1.334 56.179 54.840 0.007 0.000 0.752 17 L CB -0.367 41.695 42.059 0.004 0.000 0.899 17 L HN 0.201 nan 8.230 nan 0.000 0.433 18 A N -1.116 121.711 122.820 0.011 0.000 2.308 18 A HA 0.028 4.348 4.320 -0.000 0.000 0.217 18 A C 0.858 178.454 177.584 0.021 0.000 1.216 18 A CA -0.302 51.743 52.037 0.013 0.000 0.864 18 A CB -0.232 18.774 19.000 0.010 0.000 0.902 18 A HN 0.312 nan 8.150 nan 0.000 0.499 19 E N 1.208 121.422 120.200 0.023 0.000 2.415 19 E HA 0.096 4.446 4.350 -0.000 0.000 0.263 19 E C -0.595 176.032 176.600 0.045 0.000 0.995 19 E CA 0.215 56.633 56.400 0.030 0.000 0.915 19 E CB 0.304 30.020 29.700 0.027 0.000 0.951 19 E HN 0.312 nan 8.360 nan 0.000 0.449 20 Q N 1.639 121.473 119.800 0.056 0.000 2.365 20 Q HA 0.480 4.820 4.340 -0.000 0.000 0.269 20 Q C -0.916 175.138 176.000 0.090 0.000 1.061 20 Q CA -0.770 55.086 55.803 0.089 0.000 0.816 20 Q CB 2.095 30.893 28.738 0.100 0.000 1.325 20 Q HN 0.618 nan 8.270 nan 0.000 0.446 21 A N 3.396 126.289 122.820 0.122 0.000 2.354 21 A HA 0.527 4.847 4.320 -0.000 0.000 0.269 21 A C -1.893 175.735 177.584 0.073 0.000 1.109 21 A CA -1.139 50.947 52.037 0.082 0.000 0.800 21 A CB -0.130 18.919 19.000 0.081 0.000 1.045 21 A HN 0.447 nan 8.150 nan 0.000 0.489 22 P HA 0.277 nan 4.420 nan 0.000 0.252 22 P C -0.973 176.298 177.300 -0.047 0.000 1.727 22 P CA 0.191 63.293 63.100 0.004 0.000 1.134 22 P CB 0.057 31.753 31.700 -0.006 0.000 1.876 23 V N 2.923 122.787 119.914 -0.084 0.000 2.628 23 V HA 0.208 4.328 4.120 -0.000 0.000 0.306 23 V C 0.357 176.303 176.094 -0.247 0.000 1.045 23 V CA -0.837 61.291 62.300 -0.287 0.000 0.905 23 V CB 1.856 33.279 31.823 -0.667 0.000 0.997 23 V HN 0.493 nan 8.190 nan 0.000 0.436 24 H N 3.999 122.883 119.070 -0.309 0.000 3.008 24 H HA 0.214 4.770 4.556 -0.000 0.000 0.268 24 H C -0.945 174.279 175.328 -0.173 0.000 1.323 24 H CA -0.690 55.264 56.048 -0.157 0.000 1.401 24 H CB 0.197 29.909 29.762 -0.083 0.000 1.556 24 H HN 0.654 nan 8.280 nan 0.000 0.502 25 W N 5.293 126.724 121.300 0.218 0.000 2.261 25 W HA 0.327 4.986 4.660 -0.000 0.000 0.323 25 W C -0.304 176.272 176.519 0.095 0.000 1.243 25 W CA -0.424 56.982 57.345 0.101 0.000 1.210 25 W CB 1.020 30.526 29.460 0.077 0.000 1.149 25 W HN 0.294 nan 8.180 nan 0.000 0.562 26 V N -0.152 119.933 119.914 0.285 0.000 3.159 26 V HA 0.819 4.939 4.120 -0.000 0.000 0.308 26 V C -0.311 175.867 176.094 0.139 0.000 1.190 26 V CA -1.178 61.217 62.300 0.158 0.000 1.037 26 V CB 1.330 33.171 31.823 0.031 0.000 1.060 26 V HN 0.556 nan 8.190 nan 0.000 0.437 27 S N 0.567 116.322 115.700 0.092 0.000 2.704 27 S HA 0.658 5.127 4.470 -0.000 0.000 0.305 27 S C 0.715 175.338 174.600 0.039 0.000 1.107 27 S CA -0.101 58.133 58.200 0.057 0.000 0.993 27 S CB 1.537 64.760 63.200 0.039 0.000 1.110 27 S HN 1.051 nan 8.310 nan 0.000 0.534 28 V N 1.390 121.313 119.914 0.015 0.000 2.343 28 V HA -0.128 3.992 4.120 -0.000 0.000 0.247 28 V C 2.989 179.081 176.094 -0.003 0.000 1.051 28 V CA 2.368 64.666 62.300 -0.003 0.000 1.036 28 V CB -1.709 30.098 31.823 -0.028 0.000 0.654 28 V HN 1.008 nan 8.190 nan 0.000 0.451 29 A N -0.649 122.173 122.820 0.002 0.000 1.940 29 A HA -0.303 4.017 4.320 -0.000 0.000 0.219 29 A C 2.190 179.782 177.584 0.014 0.000 1.176 29 A CA 2.046 54.085 52.037 0.003 0.000 0.631 29 A CB -0.460 18.545 19.000 0.007 0.000 0.814 29 A HN 0.646 nan 8.150 nan 0.000 0.446 30 Q N -0.675 119.142 119.800 0.028 0.000 2.119 30 Q HA -0.053 4.287 4.340 -0.000 0.000 0.201 30 Q C 2.036 178.057 176.000 0.035 0.000 0.972 30 Q CA 1.355 57.181 55.803 0.039 0.000 0.847 30 Q CB -0.282 28.492 28.738 0.060 0.000 0.903 30 Q HN 0.744 nan 8.270 nan 0.000 0.433 31 I N 0.826 121.417 120.570 0.034 0.000 2.179 31 I HA -0.282 3.888 4.170 -0.000 0.000 0.242 31 I C 2.536 178.664 176.117 0.019 0.000 1.088 31 I CA 1.263 62.587 61.300 0.039 0.000 1.357 31 I CB -0.279 37.763 38.000 0.070 0.000 1.051 31 I HN 0.299 nan 8.210 nan 0.000 0.409 32 E N 1.304 121.500 120.200 -0.007 0.000 2.085 32 E HA -0.300 4.050 4.350 -0.000 0.000 0.194 32 E C 2.060 178.659 176.600 -0.002 0.000 0.994 32 E CA 1.479 57.864 56.400 -0.025 0.000 0.801 32 E CB -0.196 29.481 29.700 -0.039 0.000 0.743 32 E HN 0.426 nan 8.360 nan 0.000 0.453 33 N N 0.262 118.967 118.700 0.008 0.000 2.166 33 N HA -0.160 4.580 4.740 -0.000 0.000 0.186 33 N C 1.892 177.413 175.510 0.020 0.000 1.019 33 N CA 1.613 54.672 53.050 0.014 0.000 0.856 33 N CB -0.083 38.416 38.487 0.019 0.000 0.993 33 N HN 0.209 nan 8.380 nan 0.000 0.426 34 S N -0.019 115.696 115.700 0.025 0.000 2.515 34 S HA 0.012 4.482 4.470 -0.000 0.000 0.231 34 S C 1.755 176.371 174.600 0.026 0.000 0.987 34 S CA 0.349 58.566 58.200 0.028 0.000 0.936 34 S CB -0.176 63.043 63.200 0.032 0.000 0.766 34 S HN 0.343 nan 8.310 nan 0.000 0.528 35 L N 1.238 122.476 121.223 0.025 0.000 2.693 35 L HA 0.226 4.566 4.340 -0.000 0.000 0.235 35 L C 0.245 177.131 176.870 0.026 0.000 1.127 35 L CA -0.257 54.601 54.840 0.031 0.000 0.914 35 L CB -0.332 41.753 42.059 0.043 0.000 1.193 35 L HN 0.137 nan 8.230 nan 0.000 0.502 36 T N 0.884 115.449 114.554 0.019 0.000 2.905 36 T HA 0.205 4.555 4.350 -0.000 0.000 0.299 36 T C 1.312 176.024 174.700 0.018 0.000 1.024 36 T CA 1.148 63.259 62.100 0.017 0.000 1.151 36 T CB 0.845 69.722 68.868 0.014 0.000 0.987 36 T HN 0.601 nan 8.240 nan 0.000 0.535 37 G N 3.135 111.946 108.800 0.019 0.000 2.205 37 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.261 37 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.261 37 G C 0.275 175.188 174.900 0.021 0.000 0.980 37 G CA -0.125 44.986 45.100 0.018 0.000 0.632 37 G HN 0.718 nan 8.290 nan 0.000 0.533 38 R N 1.174 121.689 120.500 0.025 0.000 2.390 38 R HA 0.434 4.773 4.340 -0.000 0.000 0.291 38 R C -2.155 174.165 176.300 0.033 0.000 1.070 38 R CA -1.413 54.704 56.100 0.028 0.000 1.014 38 R CB 0.570 30.890 30.300 0.033 0.000 1.007 38 R HN 0.143 nan 8.270 nan 0.000 0.466 39 P HA 0.076 nan 4.420 nan 0.000 0.272 39 P C -2.368 174.958 177.300 0.044 0.000 1.230 39 P CA -1.040 62.080 63.100 0.034 0.000 0.788 39 P CB 0.042 31.758 31.700 0.027 0.000 0.949 40 P HA 0.005 nan 4.420 nan 0.000 0.265 40 P C -0.544 176.791 177.300 0.058 0.000 1.187 40 P CA 0.747 63.883 63.100 0.061 0.000 0.766 40 P CB 0.246 31.980 31.700 0.056 0.000 0.820 41 M N 0.305 119.946 119.600 0.067 0.000 2.779 41 M HA 0.798 5.278 4.480 -0.000 0.000 0.277 41 M C -1.362 174.978 176.300 0.067 0.000 1.284 41 M CA -1.358 53.976 55.300 0.057 0.000 0.801 41 M CB 1.919 34.543 32.600 0.040 0.000 1.712 41 M HN 0.192 nan 8.290 nan 0.000 0.453 42 A N 1.471 124.334 122.820 0.071 0.000 2.301 42 A HA 0.756 5.076 4.320 -0.000 0.000 0.312 42 A C -0.395 177.213 177.584 0.039 0.000 1.182 42 A CA -0.567 51.547 52.037 0.128 0.000 0.826 42 A CB 0.651 19.755 19.000 0.174 0.000 1.134 42 A HN 1.287 nan 8.150 nan 0.000 0.501 43 V N 0.007 119.935 119.914 0.023 0.000 2.925 43 V HA 0.994 5.113 4.120 -0.000 0.000 0.311 43 V C 0.028 176.099 176.094 -0.038 0.000 1.104 43 V CA -0.001 62.222 62.300 -0.130 0.000 0.954 43 V CB 1.531 33.103 31.823 -0.419 0.000 1.022 43 V HN 1.428 nan 8.190 nan 0.000 0.427 44 G N 1.812 110.570 108.800 -0.070 0.000 2.498 44 G HA2 0.806 4.766 3.960 -0.000 0.000 0.312 44 G HA3 0.806 4.766 3.960 -0.000 0.000 0.312 44 G C -1.854 172.858 174.900 -0.314 0.000 1.230 44 G CA -0.722 44.428 45.100 0.083 0.000 0.968 44 G HN 0.631 nan 8.290 nan 0.000 0.481 45 F N -0.285 119.531 119.950 -0.222 0.000 2.565 45 F HA 0.379 4.906 4.527 -0.000 0.000 0.313 45 F C 0.124 175.841 175.800 -0.140 0.000 1.091 45 F CA -0.796 57.015 58.000 -0.316 0.000 0.915 45 F CB 2.544 41.429 39.000 -0.191 0.000 1.208 45 F HN 0.547 nan 8.300 nan 0.000 0.453 46 D N 1.283 121.645 120.400 -0.064 0.000 2.377 46 D HA 0.325 4.964 4.640 -0.000 0.000 0.245 46 D C 0.611 177.060 176.300 0.247 0.000 1.196 46 D CA 0.160 54.256 54.000 0.160 0.000 0.962 46 D CB 0.873 41.739 40.800 0.109 0.000 1.127 46 D HN 0.466 nan 8.370 nan 0.000 0.471 47 I N -0.401 120.301 120.570 0.219 0.000 2.962 47 I HA 0.032 4.202 4.170 -0.000 0.000 0.246 47 I C 0.201 176.425 176.117 0.179 0.000 1.091 47 I CA -0.136 61.281 61.300 0.194 0.000 1.469 47 I CB -0.049 38.025 38.000 0.124 0.000 1.324 47 I HN 0.334 nan 8.210 nan 0.000 0.461 48 D N 2.864 123.368 120.400 0.173 0.000 2.401 48 D HA -0.018 4.622 4.640 -0.000 0.000 0.254 48 D C -0.192 176.202 176.300 0.157 0.000 1.192 48 D CA 0.766 54.859 54.000 0.155 0.000 0.885 48 D CB 0.856 41.712 40.800 0.093 0.000 1.147 48 D HN 0.233 nan 8.370 nan 0.000 0.478 49 D N 1.152 121.658 120.400 0.175 0.000 3.028 49 D HA -0.151 4.488 4.640 -0.000 0.000 0.207 49 D C 0.934 177.349 176.300 0.191 0.000 1.100 49 D CA 1.311 55.436 54.000 0.209 0.000 0.995 49 D CB -0.845 40.076 40.800 0.200 0.000 1.108 49 D HN 0.406 nan 8.370 nan 0.000 0.421 50 T N -1.489 113.173 114.554 0.181 0.000 3.151 50 T HA 0.122 4.472 4.350 -0.000 0.000 0.239 50 T C 1.893 176.687 174.700 0.157 0.000 0.979 50 T CA 1.162 63.359 62.100 0.163 0.000 1.194 50 T CB 0.493 69.459 68.868 0.162 0.000 0.982 50 T HN 0.132 nan 8.240 nan 0.000 0.428 51 V N -1.317 118.696 119.914 0.164 0.000 3.570 51 V HA 0.547 4.666 4.120 -0.000 0.000 0.257 51 V C 0.191 176.452 176.094 0.278 0.000 1.272 51 V CA -0.013 62.367 62.300 0.134 0.000 1.079 51 V CB -0.134 31.672 31.823 -0.028 0.000 0.829 51 V HN 0.209 nan 8.190 nan 0.000 0.454 52 L N 0.499 121.870 121.223 0.247 0.000 2.408 52 L HA 0.529 4.869 4.340 -0.000 0.000 0.268 52 L C -1.161 175.885 176.870 0.293 0.000 0.986 52 L CA -0.665 54.333 54.840 0.264 0.000 0.820 52 L CB 2.667 44.854 42.059 0.214 0.000 1.303 52 L HN 0.220 nan 8.230 nan 0.000 0.411 53 F N 2.211 122.261 119.950 0.168 0.000 2.406 53 F HA 0.155 4.682 4.527 -0.000 0.000 0.358 53 F C 1.114 177.035 175.800 0.201 0.000 1.161 53 F CA -0.309 57.790 58.000 0.166 0.000 1.185 53 F CB 0.812 39.895 39.000 0.138 0.000 1.421 53 F HN 0.536 nan 8.300 nan 0.000 0.576 54 S N 0.653 116.339 115.700 -0.023 0.000 2.556 54 S HA -0.024 4.446 4.470 -0.000 0.000 0.216 54 S C 1.788 176.463 174.600 0.126 0.000 0.970 54 S CA 0.250 58.533 58.200 0.139 0.000 0.912 54 S CB 0.017 63.446 63.200 0.381 0.000 0.790 54 S HN 0.547 nan 8.310 nan 0.000 0.504 55 S N 3.489 118.972 115.700 -0.361 0.000 2.420 55 S HA -0.025 4.445 4.470 -0.000 0.000 0.237 55 S C -0.815 173.817 174.600 0.053 0.000 1.023 55 S CA 1.481 59.561 58.200 -0.200 0.000 0.991 55 S CB -1.205 61.654 63.200 -0.568 0.000 0.792 55 S HN 0.507 nan 8.310 nan 0.000 0.488 56 P HA -0.063 nan 4.420 nan 0.000 0.215 56 P C 1.717 179.058 177.300 0.069 0.000 1.157 56 P CA 1.321 64.469 63.100 0.080 0.000 0.868 56 P CB -0.376 31.385 31.700 0.101 0.000 0.788 57 G N -1.629 107.243 108.800 0.120 0.000 2.402 57 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.216 57 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.216 57 G C 1.184 176.219 174.900 0.225 0.000 1.162 57 G CA 0.314 45.473 45.100 0.099 0.000 0.777 57 G HN 0.157 nan 8.290 nan 0.000 0.539 58 F N -0.366 119.766 119.950 0.304 0.000 2.234 58 F HA 0.066 4.593 4.527 -0.000 0.000 0.299 58 F C 2.373 178.180 175.800 0.012 0.000 1.087 58 F CA 0.766 58.937 58.000 0.285 0.000 1.340 58 F CB -0.241 38.924 39.000 0.275 0.000 1.031 58 F HN 0.285 nan 8.300 nan 0.000 0.500 59 W N 1.775 123.095 121.300 0.034 0.000 2.378 59 W HA -0.202 4.458 4.660 0.000 0.000 0.313 59 W C 2.456 178.835 176.519 -0.233 0.000 1.197 59 W CA 1.666 58.943 57.345 -0.115 0.000 1.304 59 W CB -0.641 28.769 29.460 -0.083 0.000 1.148 59 W HN -0.006 nan 8.180 nan 0.000 0.494 60 R N 0.629 120.958 120.500 -0.285 0.000 2.096 60 R HA -0.102 4.238 4.340 -0.000 0.000 0.235 60 R C 2.534 178.593 176.300 -0.401 0.000 1.127 60 R CA 1.998 57.800 56.100 -0.497 0.000 0.968 60 R CB -1.002 28.901 30.300 -0.661 0.000 0.861 60 R HN 0.240 nan 8.270 nan 0.000 0.440 61 G N 1.049 109.750 108.800 -0.166 0.000 2.421 61 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.216 61 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.216 61 G C 1.389 175.925 174.900 -0.606 0.000 1.171 61 G CA 1.023 46.100 45.100 -0.038 0.000 0.775 61 G HN 0.358 nan 8.290 nan 0.000 0.543 62 K N 0.256 119.954 120.400 -1.170 0.000 2.057 62 K HA -0.041 4.279 4.320 -0.000 0.000 0.206 62 K C 2.409 178.589 176.600 -0.700 0.000 1.050 62 K CA 1.094 56.633 56.287 -1.246 0.000 0.935 62 K CB -0.057 31.741 32.500 -1.171 0.000 0.715 62 K HN 0.013 nan 8.250 nan 0.000 0.439 63 K N 0.071 120.024 120.400 -0.744 0.000 2.148 63 K HA -0.062 4.258 4.320 -0.000 0.000 0.204 63 K C 2.016 178.343 176.600 -0.455 0.000 1.050 63 K CA 1.549 57.461 56.287 -0.626 0.000 0.942 63 K CB -0.131 31.910 32.500 -0.765 0.000 0.724 63 K HN 0.270 nan 8.250 nan 0.000 0.446 64 T N -0.069 114.198 114.554 -0.477 0.000 2.814 64 T HA -0.044 4.306 4.350 -0.000 0.000 0.254 64 T C 1.538 175.888 174.700 -0.582 0.000 1.037 64 T CA 1.100 62.868 62.100 -0.553 0.000 1.143 64 T CB -0.171 68.258 68.868 -0.730 0.000 0.866 64 T HN 0.157 nan 8.240 nan 0.000 0.431 65 Y N 1.556 121.774 120.300 -0.137 0.000 2.509 65 Y HA 0.301 4.851 4.550 -0.000 0.000 0.270 65 Y C 1.258 177.116 175.900 -0.070 0.000 1.103 65 Y CA -0.280 57.777 58.100 -0.073 0.000 1.278 65 Y CB 0.491 38.942 38.460 -0.014 0.000 1.087 65 Y HN 0.168 nan 8.280 nan 0.000 0.542 66 S N -2.398 113.292 115.700 -0.016 0.000 2.787 66 S HA 0.288 4.758 4.470 -0.000 0.000 0.140 66 S C -2.712 171.828 174.600 -0.099 0.000 1.240 66 S CA -0.967 57.229 58.200 -0.007 0.000 1.163 66 S CB 0.855 64.115 63.200 0.100 0.000 1.652 66 S HN -0.172 nan 8.310 nan 0.000 0.443 67 P HA -0.138 nan 4.420 nan 0.000 0.217 67 P C 0.578 177.810 177.300 -0.113 0.000 1.151 67 P CA 1.452 64.443 63.100 -0.182 0.000 0.849 67 P CB 0.027 31.632 31.700 -0.158 0.000 0.787 68 D N -1.856 118.511 120.400 -0.056 0.000 2.369 68 D HA 0.084 4.724 4.640 -0.000 0.000 0.211 68 D C 0.906 177.213 176.300 0.012 0.000 1.077 68 D CA 0.511 54.500 54.000 -0.019 0.000 0.842 68 D CB 0.420 41.214 40.800 -0.009 0.000 0.947 68 D HN 0.295 nan 8.370 nan 0.000 0.509 69 S N -0.655 115.060 115.700 0.027 0.000 2.790 69 S HA 0.299 4.769 4.470 -0.000 0.000 0.292 69 S C -0.639 174.051 174.600 0.150 0.000 1.197 69 S CA -0.754 57.490 58.200 0.073 0.000 0.851 69 S CB 1.957 65.196 63.200 0.065 0.000 1.217 69 S HN -0.266 nan 8.310 nan 0.000 0.526 70 D N 0.468 120.967 120.400 0.166 0.000 2.463 70 D HA 0.241 4.881 4.640 -0.000 0.000 0.224 70 D C 0.025 176.365 176.300 0.066 0.000 1.174 70 D CA -0.027 54.102 54.000 0.217 0.000 0.829 70 D CB 0.019 40.888 40.800 0.115 0.000 0.993 70 D HN 0.441 nan 8.370 nan 0.000 0.497 71 D N 0.352 120.822 120.400 0.117 0.000 2.263 71 D HA -0.163 4.477 4.640 -0.000 0.000 0.208 71 D C 1.949 178.269 176.300 0.032 0.000 0.971 71 D CA 0.642 54.679 54.000 0.061 0.000 0.867 71 D CB -0.007 40.837 40.800 0.075 0.000 0.929 71 D HN 0.488 nan 8.370 nan 0.000 0.492 72 Y N 0.463 120.704 120.300 -0.098 0.000 2.384 72 Y HA -0.090 4.460 4.550 -0.000 0.000 0.289 72 Y C 1.985 177.715 175.900 -0.283 0.000 1.152 72 Y CA 0.497 58.458 58.100 -0.232 0.000 1.258 72 Y CB -1.093 37.130 38.460 -0.395 0.000 0.979 72 Y HN -0.078 nan 8.280 nan 0.000 0.549 73 L N 0.098 120.863 121.223 -0.763 0.000 2.456 73 L HA -0.075 4.265 4.340 -0.000 0.000 0.224 73 L C 1.946 178.984 176.870 0.279 0.000 1.148 73 L CA 1.059 55.709 54.840 -0.317 0.000 0.825 73 L CB -0.316 41.584 42.059 -0.265 0.000 0.937 73 L HN 0.168 nan 8.230 nan 0.000 0.450 74 K N -0.697 119.776 120.400 0.121 0.000 2.358 74 K HA 0.120 4.440 4.320 -0.000 0.000 0.197 74 K C 0.373 177.071 176.600 0.163 0.000 1.025 74 K CA -0.019 56.373 56.287 0.174 0.000 1.104 74 K CB 0.153 32.703 32.500 0.084 0.000 0.855 74 K HN 0.103 nan 8.250 nan 0.000 0.531 75 N N 3.112 121.873 118.700 0.103 0.000 2.415 75 N HA 0.047 4.787 4.740 -0.000 0.000 0.246 75 N C -1.784 173.757 175.510 0.051 0.000 1.078 75 N CA -1.471 51.580 53.050 0.001 0.000 0.942 75 N CB 1.366 39.749 38.487 -0.173 0.000 1.140 75 N HN -0.067 nan 8.380 nan 0.000 0.501 76 P HA -0.147 nan 4.420 nan 0.000 0.221 76 P C 0.869 178.142 177.300 -0.044 0.000 1.145 76 P CA 0.849 64.010 63.100 0.101 0.000 0.795 76 P CB 0.347 32.069 31.700 0.036 0.000 0.775 77 A N -0.168 122.546 122.820 -0.177 0.000 1.898 77 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 77 A C 2.100 179.423 177.584 -0.435 0.000 1.181 77 A CA 1.253 53.118 52.037 -0.286 0.000 0.620 77 A CB -1.741 17.059 19.000 -0.333 0.000 0.819 77 A HN 0.168 nan 8.150 nan 0.000 0.442 78 F N -0.492 118.992 119.950 -0.777 0.000 2.075 78 F HA -0.178 4.349 4.527 -0.000 0.000 0.297 78 F C 1.953 177.406 175.800 -0.579 0.000 1.113 78 F CA 1.561 59.118 58.000 -0.738 0.000 1.218 78 F CB -0.857 37.700 39.000 -0.739 0.000 0.984 78 F HN 0.377 nan 8.300 nan 0.000 0.472 79 W N 0.942 121.895 121.300 -0.579 0.000 2.350 79 W HA -0.145 4.515 4.660 0.000 0.000 0.289 79 W C 2.396 178.607 176.519 -0.513 0.000 1.215 79 W CA 0.879 57.852 57.345 -0.621 0.000 1.236 79 W CB -0.407 28.884 29.460 -0.282 0.000 1.130 79 W HN 0.008 nan 8.180 nan 0.000 0.541 80 E N 0.663 120.720 120.200 -0.238 0.000 2.077 80 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 80 E C 2.022 178.394 176.600 -0.380 0.000 0.989 80 E CA 1.155 57.411 56.400 -0.240 0.000 0.800 80 E CB -0.286 29.298 29.700 -0.194 0.000 0.746 80 E HN 0.219 nan 8.360 nan 0.000 0.452 81 K N 0.174 120.200 120.400 -0.624 0.000 2.031 81 K HA -0.044 4.276 4.320 -0.000 0.000 0.205 81 K C 2.130 178.129 176.600 -1.002 0.000 1.049 81 K CA 0.623 56.307 56.287 -1.005 0.000 0.939 81 K CB -0.455 31.053 32.500 -1.652 0.000 0.717 81 K HN 0.093 nan 8.250 nan 0.000 0.438 82 M N 2.060 121.095 119.600 -0.942 0.000 2.080 82 M HA -0.119 4.361 4.480 -0.000 0.000 0.260 82 M C 0.988 177.175 176.300 -0.188 0.000 1.068 82 M CA 1.676 56.646 55.300 -0.549 0.000 1.109 82 M CB -0.345 31.615 32.600 -1.067 0.000 1.342 82 M HN 0.017 nan 8.290 nan 0.000 0.405 83 N N -0.003 118.612 118.700 -0.143 0.000 2.461 83 N HA 0.040 4.780 4.740 -0.000 0.000 0.188 83 N C 0.070 175.565 175.510 -0.026 0.000 1.134 83 N CA 0.440 53.497 53.050 0.011 0.000 0.878 83 N CB -0.209 38.316 38.487 0.063 0.000 0.972 83 N HN 0.477 nan 8.380 nan 0.000 0.456 84 N N -0.781 117.857 118.700 -0.102 0.000 2.299 84 N HA 0.217 4.957 4.740 -0.000 0.000 0.246 84 N C 0.672 176.156 175.510 -0.045 0.000 1.254 84 N CA 0.182 53.186 53.050 -0.076 0.000 0.879 84 N CB 1.777 40.198 38.487 -0.111 0.000 1.214 84 N HN 0.272 nan 8.380 nan 0.000 0.510 85 G N -0.665 108.143 108.800 0.013 0.000 3.751 85 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.216 85 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.216 85 G C 0.355 175.453 174.900 0.330 0.000 0.911 85 G CA -0.369 44.801 45.100 0.118 0.000 0.869 85 G HN 0.153 nan 8.290 nan 0.000 0.462 86 W N 2.552 123.908 121.300 0.094 0.000 2.611 86 W HA 0.265 4.925 4.660 -0.001 0.000 0.251 86 W C 1.204 177.854 176.519 0.218 0.000 1.265 86 W CA 0.593 58.054 57.345 0.194 0.000 1.295 86 W CB -0.080 29.422 29.460 0.070 0.000 1.129 86 W HN 0.173 nan 8.180 nan 0.000 0.630 87 D N -0.047 120.544 120.400 0.319 0.000 2.363 87 D HA -0.089 4.551 4.640 -0.000 0.000 0.226 87 D C 1.523 177.902 176.300 0.131 0.000 1.020 87 D CA 0.661 54.790 54.000 0.216 0.000 0.892 87 D CB 0.080 40.967 40.800 0.145 0.000 0.900 87 D HN 0.176 nan 8.370 nan 0.000 0.531 88 E N -0.484 119.774 120.200 0.096 0.000 2.418 88 E HA -0.050 4.300 4.350 -0.000 0.000 0.197 88 E C 0.940 177.388 176.600 -0.253 0.000 1.026 88 E CA 0.252 56.583 56.400 -0.115 0.000 0.862 88 E CB -0.006 29.568 29.700 -0.210 0.000 0.799 88 E HN 0.385 nan 8.360 nan 0.000 0.518 89 F N 0.067 120.058 119.950 0.069 0.000 2.695 89 F HA 0.160 4.687 4.527 0.000 0.000 0.303 89 F C 0.909 176.764 175.800 0.092 0.000 1.091 89 F CA -0.101 57.932 58.000 0.054 0.000 1.300 89 F CB 0.543 39.548 39.000 0.008 0.000 1.071 89 F HN -0.323 nan 8.300 nan 0.000 0.578 90 S N 1.750 117.590 115.700 0.234 0.000 2.545 90 S HA 0.350 4.820 4.470 -0.000 0.000 0.275 90 S C -0.003 174.709 174.600 0.187 0.000 1.299 90 S CA -0.325 58.010 58.200 0.225 0.000 1.048 90 S CB 0.708 64.026 63.200 0.198 0.000 0.938 90 S HN -0.087 nan 8.310 nan 0.000 0.496 91 I N 4.940 125.672 120.570 0.269 0.000 2.315 91 I HA 0.328 4.498 4.170 -0.000 0.000 0.291 91 I C -2.322 173.908 176.117 0.187 0.000 1.006 91 I CA -3.087 58.333 61.300 0.199 0.000 1.265 91 I CB 0.375 38.503 38.000 0.214 0.000 1.387 91 I HN 0.262 nan 8.210 nan 0.000 0.475 92 P HA 0.166 nan 4.420 nan 0.000 0.271 92 P C -0.577 176.839 177.300 0.194 0.000 1.218 92 P CA -0.293 62.865 63.100 0.097 0.000 0.780 92 P CB 0.651 32.213 31.700 -0.230 0.000 0.901 93 K N 2.428 123.008 120.400 0.300 0.000 2.201 93 K HA 0.136 4.455 4.320 -0.000 0.000 0.278 93 K C 1.145 177.868 176.600 0.204 0.000 1.027 93 K CA -0.487 55.932 56.287 0.220 0.000 0.909 93 K CB 0.900 33.509 32.500 0.182 0.000 1.062 93 K HN 0.366 nan 8.250 nan 0.000 0.465 94 E N 1.681 121.965 120.200 0.140 0.000 2.110 94 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 94 E C 1.834 178.451 176.600 0.029 0.000 0.988 94 E CA 1.331 57.795 56.400 0.106 0.000 0.804 94 E CB -0.240 29.532 29.700 0.121 0.000 0.745 94 E HN 0.758 nan 8.360 nan 0.000 0.458 95 A N 1.535 124.320 122.820 -0.059 0.000 1.908 95 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 95 A C 2.433 179.986 177.584 -0.052 0.000 1.181 95 A CA 2.253 54.240 52.037 -0.084 0.000 0.627 95 A CB -0.608 18.324 19.000 -0.113 0.000 0.818 95 A HN 0.278 nan 8.150 nan 0.000 0.445 96 A N -0.556 122.247 122.820 -0.028 0.000 1.898 96 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 96 A C 2.238 179.704 177.584 -0.197 0.000 1.181 96 A CA 1.649 53.595 52.037 -0.152 0.000 0.620 96 A CB -0.511 18.365 19.000 -0.206 0.000 0.819 96 A HN 0.549 nan 8.150 nan 0.000 0.442 97 R N -0.409 120.133 120.500 0.069 0.000 2.096 97 R HA -0.221 4.119 4.340 -0.000 0.000 0.240 97 R C 2.414 178.750 176.300 0.061 0.000 1.139 97 R CA 2.102 58.324 56.100 0.203 0.000 0.952 97 R CB -0.328 30.150 30.300 0.296 0.000 0.854 97 R HN 0.715 nan 8.270 nan 0.000 0.436 98 Q N 0.063 119.876 119.800 0.022 0.000 2.050 98 Q HA -0.164 4.176 4.340 -0.000 0.000 0.202 98 Q C 2.318 178.295 176.000 -0.038 0.000 0.980 98 Q CA 1.624 57.423 55.803 -0.006 0.000 0.840 98 Q CB -0.096 28.630 28.738 -0.020 0.000 0.898 98 Q HN 0.386 nan 8.270 nan 0.000 0.424 99 L N 0.200 121.383 121.223 -0.065 0.000 2.017 99 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 99 L C 2.327 179.228 176.870 0.052 0.000 1.073 99 L CA 1.028 55.835 54.840 -0.056 0.000 0.745 99 L CB -0.350 41.642 42.059 -0.111 0.000 0.894 99 L HN 0.261 nan 8.230 nan 0.000 0.432 100 I N -0.335 120.204 120.570 -0.051 0.000 2.179 100 I HA -0.299 3.871 4.170 -0.000 0.000 0.242 100 I C 2.119 178.261 176.117 0.042 0.000 1.088 100 I CA 1.185 62.452 61.300 -0.056 0.000 1.357 100 I CB -0.413 37.399 38.000 -0.314 0.000 1.051 100 I HN 0.270 nan 8.210 nan 0.000 0.409 101 D N 0.522 120.941 120.400 0.031 0.000 2.123 101 D HA -0.222 4.418 4.640 -0.000 0.000 0.196 101 D C 2.100 178.411 176.300 0.018 0.000 0.992 101 D CA 1.202 55.228 54.000 0.042 0.000 0.833 101 D CB -0.262 40.561 40.800 0.037 0.000 0.954 101 D HN 0.228 nan 8.370 nan 0.000 0.455 102 M N 0.329 119.912 119.600 -0.030 0.000 2.086 102 M HA -0.179 4.301 4.480 -0.000 0.000 0.261 102 M C 1.877 178.115 176.300 -0.103 0.000 1.067 102 M CA 1.625 56.867 55.300 -0.097 0.000 1.116 102 M CB -0.466 32.022 32.600 -0.186 0.000 1.348 102 M HN 0.109 nan 8.290 nan 0.000 0.407 103 H N -0.634 118.475 119.070 0.065 0.000 2.389 103 H HA -0.043 4.513 4.556 -0.000 0.000 0.299 103 H C 2.318 177.680 175.328 0.057 0.000 1.081 103 H CA 1.640 57.736 56.048 0.080 0.000 1.345 103 H CB -0.511 29.332 29.762 0.134 0.000 1.393 103 H HN 0.271 nan 8.280 nan 0.000 0.520 104 V N 1.153 121.158 119.914 0.151 0.000 2.343 104 V HA -0.232 3.888 4.120 -0.000 0.000 0.247 104 V C 2.591 178.727 176.094 0.070 0.000 1.051 104 V CA 1.505 63.864 62.300 0.098 0.000 1.036 104 V CB -0.353 31.519 31.823 0.082 0.000 0.654 104 V HN 0.332 nan 8.190 nan 0.000 0.451 105 R N -0.292 120.238 120.500 0.051 0.000 2.105 105 R HA -0.136 4.204 4.340 -0.000 0.000 0.239 105 R C 2.463 178.785 176.300 0.038 0.000 1.135 105 R CA 1.411 57.531 56.100 0.033 0.000 0.967 105 R CB -0.303 30.005 30.300 0.014 0.000 0.861 105 R HN 0.471 nan 8.270 nan 0.000 0.442 106 R N -0.833 119.696 120.500 0.050 0.000 2.235 106 R HA -0.020 4.320 4.340 -0.000 0.000 0.213 106 R C 1.132 177.473 176.300 0.068 0.000 1.059 106 R CA 0.762 56.897 56.100 0.059 0.000 0.997 106 R CB 0.206 30.556 30.300 0.083 0.000 0.884 106 R HN 0.455 nan 8.270 nan 0.000 0.462 107 G N 1.327 110.172 108.800 0.074 0.000 2.132 107 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.234 107 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.234 107 G C -0.410 174.535 174.900 0.074 0.000 0.989 107 G CA 0.010 45.148 45.100 0.064 0.000 0.676 107 G HN 0.252 nan 8.290 nan 0.000 0.522 108 D N 0.178 120.642 120.400 0.107 0.000 2.361 108 D HA 0.422 5.062 4.640 -0.000 0.000 0.239 108 D C 0.556 176.891 176.300 0.059 0.000 1.200 108 D CA 0.684 54.747 54.000 0.104 0.000 0.915 108 D CB 1.285 42.183 40.800 0.164 0.000 1.170 108 D HN 0.152 nan 8.370 nan 0.000 0.444 109 S N 0.582 116.309 115.700 0.044 0.000 2.422 109 S HA 0.395 4.865 4.470 -0.000 0.000 0.298 109 S C -0.170 174.391 174.600 -0.067 0.000 1.118 109 S CA -0.754 57.435 58.200 -0.017 0.000 1.083 109 S CB -0.186 63.045 63.200 0.052 0.000 0.971 109 S HN 0.228 nan 8.310 nan 0.000 0.478 110 I N 5.696 126.162 120.570 -0.173 0.000 2.342 110 I HA 0.329 4.499 4.170 -0.000 0.000 0.291 110 I C -0.914 174.952 176.117 -0.418 0.000 1.010 110 I CA -0.545 60.632 61.300 -0.205 0.000 1.308 110 I CB 0.680 38.571 38.000 -0.181 0.000 1.400 110 I HN 0.593 nan 8.210 nan 0.000 0.488 111 Y N 5.479 125.656 120.300 -0.205 0.000 2.446 111 Y HA 0.536 5.086 4.550 -0.000 0.000 0.345 111 Y C -0.622 175.093 175.900 -0.309 0.000 0.984 111 Y CA -0.670 57.336 58.100 -0.158 0.000 1.058 111 Y CB 1.777 40.217 38.460 -0.034 0.000 1.220 111 Y HN 0.286 nan 8.280 nan 0.000 0.455 112 F N 1.938 122.008 119.950 0.201 0.000 2.449 112 F HA 0.606 5.133 4.527 -0.000 0.000 0.342 112 F C -0.657 175.169 175.800 0.044 0.000 1.127 112 F CA -1.066 57.011 58.000 0.129 0.000 0.975 112 F CB 1.415 40.422 39.000 0.012 0.000 1.146 112 F HN 0.041 nan 8.300 nan 0.000 0.444 113 V N 2.633 122.703 119.914 0.261 0.000 2.448 113 V HA 0.603 4.723 4.120 -0.000 0.000 0.295 113 V C -0.174 175.975 176.094 0.091 0.000 1.025 113 V CA -0.447 61.910 62.300 0.094 0.000 0.859 113 V CB 1.842 33.747 31.823 0.137 0.000 0.988 113 V HN 0.803 nan 8.190 nan 0.000 0.431 114 T N 2.699 117.195 114.554 -0.097 0.000 2.907 114 T HA 0.592 4.942 4.350 -0.000 0.000 0.292 114 T C 0.849 175.520 174.700 -0.049 0.000 1.043 114 T CA 0.276 62.336 62.100 -0.066 0.000 1.003 114 T CB 1.789 70.547 68.868 -0.183 0.000 1.084 114 T HN 0.808 nan 8.240 nan 0.000 0.483 115 G N 2.335 111.153 108.800 0.029 0.000 3.284 115 G HA2 0.175 4.135 3.960 -0.000 0.000 0.236 115 G HA3 0.175 4.135 3.960 -0.000 0.000 0.236 115 G C 0.549 175.437 174.900 -0.020 0.000 1.158 115 G CA -0.261 44.855 45.100 0.028 0.000 0.774 115 G HN 0.606 nan 8.290 nan 0.000 0.545 116 R N 0.678 121.167 120.500 -0.018 0.000 2.694 116 R HA 0.264 4.604 4.340 -0.000 0.000 0.268 116 R C 0.136 176.186 176.300 -0.417 0.000 1.061 116 R CA -0.113 55.862 56.100 -0.209 0.000 1.133 116 R CB 0.551 30.920 30.300 0.115 0.000 1.020 116 R HN 0.102 nan 8.270 nan 0.000 0.475 117 S N 1.658 116.609 115.700 -1.249 0.000 2.562 117 S HA -0.028 4.442 4.470 -0.000 0.000 0.281 117 S C 0.152 174.446 174.600 -0.510 0.000 1.333 117 S CA -0.314 57.347 58.200 -0.899 0.000 1.052 117 S CB 0.928 63.288 63.200 -1.400 0.000 0.884 117 S HN 0.414 nan 8.310 nan 0.000 0.506 118 Q N 1.408 120.985 119.800 -0.372 0.000 2.340 118 Q HA 0.355 4.695 4.340 -0.000 0.000 0.249 118 Q C -0.203 175.523 176.000 -0.457 0.000 0.957 118 Q CA -0.202 55.255 55.803 -0.575 0.000 0.882 118 Q CB 0.556 29.057 28.738 -0.395 0.000 1.235 118 Q HN 0.780 nan 8.270 nan 0.000 0.439 119 T N -0.896 113.342 114.554 -0.526 0.000 2.906 119 T HA 0.305 4.655 4.350 -0.000 0.000 0.295 119 T C 0.566 175.100 174.700 -0.276 0.000 1.075 119 T CA -0.737 61.181 62.100 -0.304 0.000 1.005 119 T CB 1.343 70.077 68.868 -0.223 0.000 1.136 119 T HN 0.766 nan 8.240 nan 0.000 0.498 120 K N 0.721 121.016 120.400 -0.176 0.000 2.113 120 K HA -0.058 4.262 4.320 -0.000 0.000 0.208 120 K C 0.905 177.427 176.600 -0.129 0.000 1.047 120 K CA 1.605 57.811 56.287 -0.134 0.000 0.928 120 K CB -0.815 31.629 32.500 -0.093 0.000 0.716 120 K HN 0.813 nan 8.250 nan 0.000 0.446 121 T N -0.760 113.716 114.554 -0.129 0.000 2.901 121 T HA 0.514 4.864 4.350 -0.000 0.000 0.293 121 T C -1.323 173.314 174.700 -0.105 0.000 1.084 121 T CA -1.037 61.004 62.100 -0.099 0.000 1.008 121 T CB 2.371 71.198 68.868 -0.068 0.000 1.170 121 T HN 0.345 nan 8.240 nan 0.000 0.509 122 E N -0.867 119.301 120.200 -0.053 0.000 2.363 122 E HA 0.489 4.839 4.350 -0.000 0.000 0.281 122 E C -0.093 176.522 176.600 0.025 0.000 0.953 122 E CA -0.850 55.549 56.400 -0.002 0.000 0.778 122 E CB 1.039 30.779 29.700 0.067 0.000 1.220 122 E HN 0.673 nan 8.360 nan 0.000 0.431 123 T N -1.287 113.284 114.554 0.027 0.000 3.085 123 T HA 0.166 4.516 4.350 -0.000 0.000 0.264 123 T C 1.212 175.924 174.700 0.020 0.000 1.019 123 T CA 0.378 62.487 62.100 0.016 0.000 0.910 123 T CB -0.111 68.758 68.868 0.003 0.000 1.059 123 T HN 0.228 nan 8.240 nan 0.000 0.542 124 V N 2.022 121.966 119.914 0.050 0.000 2.295 124 V HA -0.184 3.936 4.120 -0.000 0.000 0.246 124 V C 2.901 178.970 176.094 -0.042 0.000 1.049 124 V CA 2.213 64.527 62.300 0.024 0.000 1.024 124 V CB -1.108 30.756 31.823 0.068 0.000 0.648 124 V HN 0.530 nan 8.190 nan 0.000 0.447 125 S N -0.463 115.228 115.700 -0.015 0.000 2.370 125 S HA -0.292 4.178 4.470 -0.000 0.000 0.226 125 S C 2.015 176.584 174.600 -0.052 0.000 1.033 125 S CA 2.072 60.245 58.200 -0.045 0.000 1.011 125 S CB -0.344 62.867 63.200 0.018 0.000 0.852 125 S HN 0.641 nan 8.310 nan 0.000 0.457 126 K N 0.744 121.125 120.400 -0.031 0.000 2.057 126 K HA -0.089 4.230 4.320 -0.000 0.000 0.206 126 K C 2.046 178.607 176.600 -0.065 0.000 1.050 126 K CA 1.578 57.843 56.287 -0.037 0.000 0.935 126 K CB -0.348 32.136 32.500 -0.025 0.000 0.715 126 K HN 0.257 nan 8.250 nan 0.000 0.439 127 T N 1.955 116.468 114.554 -0.067 0.000 2.788 127 T HA -0.113 4.237 4.350 -0.000 0.000 0.268 127 T C 1.779 176.402 174.700 -0.129 0.000 1.044 127 T CA 1.272 63.317 62.100 -0.092 0.000 1.139 127 T CB -0.096 68.736 68.868 -0.060 0.000 0.867 127 T HN 0.154 nan 8.240 nan 0.000 0.454 128 L N 0.640 121.786 121.223 -0.129 0.000 2.005 128 L HA -0.036 4.304 4.340 -0.000 0.000 0.207 128 L C 3.092 179.953 176.870 -0.014 0.000 1.072 128 L CA 1.263 56.036 54.840 -0.112 0.000 0.744 128 L CB -0.712 41.088 42.059 -0.432 0.000 0.895 128 L HN 0.225 nan 8.230 nan 0.000 0.433 129 A N -0.304 122.490 122.820 -0.043 0.000 1.933 129 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 129 A C 1.921 179.463 177.584 -0.070 0.000 1.175 129 A CA 1.989 54.025 52.037 -0.001 0.000 0.628 129 A CB -0.464 18.536 19.000 -0.000 0.000 0.814 129 A HN 0.372 nan 8.150 nan 0.000 0.444 130 D N -0.053 120.266 120.400 -0.134 0.000 2.091 130 D HA -0.096 4.544 4.640 -0.000 0.000 0.199 130 D C 1.637 177.681 176.300 -0.427 0.000 0.980 130 D CA 1.000 54.866 54.000 -0.224 0.000 0.831 130 D CB -0.406 40.293 40.800 -0.169 0.000 0.987 130 D HN 0.334 nan 8.370 nan 0.000 0.460 131 N N -0.001 118.446 118.700 -0.422 0.000 2.223 131 N HA -0.104 4.636 4.740 -0.000 0.000 0.185 131 N C 1.123 176.164 175.510 -0.781 0.000 1.016 131 N CA 0.633 53.304 53.050 -0.631 0.000 0.863 131 N CB -0.140 37.914 38.487 -0.721 0.000 0.983 131 N HN 0.189 nan 8.380 nan 0.000 0.429 132 F N -0.319 119.494 119.950 -0.228 0.000 2.664 132 F HA 0.190 4.717 4.527 -0.000 0.000 0.303 132 F C 0.064 175.902 175.800 0.063 0.000 1.092 132 F CA -0.455 57.516 58.000 -0.049 0.000 1.305 132 F CB -0.599 38.384 39.000 -0.029 0.000 1.054 132 F HN -0.001 nan 8.300 nan 0.000 0.565 133 H N -0.363 118.762 119.070 0.093 0.000 2.604 133 H HA -0.186 4.370 4.556 -0.000 0.000 0.321 133 H C -0.158 175.221 175.328 0.085 0.000 1.132 133 H CA 0.151 56.237 56.048 0.064 0.000 1.129 133 H CB -2.222 27.567 29.762 0.045 0.000 1.526 133 H HN 0.235 nan 8.280 nan 0.000 0.415 134 I N 1.528 122.190 120.570 0.154 0.000 2.352 134 I HA 0.205 4.375 4.170 -0.000 0.000 0.290 134 I C -1.561 174.608 176.117 0.088 0.000 1.036 134 I CA -1.855 59.521 61.300 0.128 0.000 1.336 134 I CB 0.836 38.917 38.000 0.136 0.000 1.407 134 I HN 0.036 nan 8.210 nan 0.000 0.497 135 P HA 0.039 nan 4.420 nan 0.000 0.269 135 P C 0.512 177.835 177.300 0.039 0.000 1.215 135 P CA -0.111 63.022 63.100 0.054 0.000 0.780 135 P CB 0.873 32.602 31.700 0.049 0.000 0.898 136 A N 2.805 125.643 122.820 0.030 0.000 1.978 136 A HA -0.179 4.141 4.320 -0.000 0.000 0.220 136 A C 2.096 179.687 177.584 0.012 0.000 1.170 136 A CA 2.075 54.124 52.037 0.020 0.000 0.636 136 A CB -1.579 17.432 19.000 0.018 0.000 0.810 136 A HN 0.574 nan 8.150 nan 0.000 0.448 137 A N 0.090 122.919 122.820 0.016 0.000 1.972 137 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 137 A C 1.703 179.286 177.584 -0.001 0.000 1.169 137 A CA 1.893 53.937 52.037 0.011 0.000 0.635 137 A CB -0.543 18.468 19.000 0.019 0.000 0.810 137 A HN 0.672 nan 8.150 nan 0.000 0.446 138 N N -2.137 116.563 118.700 0.000 0.000 2.322 138 N HA 0.209 4.949 4.740 -0.000 0.000 0.181 138 N C 0.325 175.799 175.510 -0.061 0.000 1.088 138 N CA 0.008 53.047 53.050 -0.020 0.000 0.885 138 N CB 0.051 38.547 38.487 0.015 0.000 1.013 138 N HN 0.444 nan 8.380 nan 0.000 0.472 139 M N 1.222 120.805 119.600 -0.028 0.000 2.233 139 M HA 0.239 4.719 4.480 -0.000 0.000 0.350 139 M C -1.175 175.078 176.300 -0.078 0.000 1.176 139 M CA 0.003 55.293 55.300 -0.016 0.000 1.150 139 M CB 0.460 33.081 32.600 0.035 0.000 1.530 139 M HN 0.014 nan 8.290 nan 0.000 0.459 140 N N 4.154 122.801 118.700 -0.088 0.000 2.287 140 N HA 0.477 5.216 4.740 -0.000 0.000 0.289 140 N C -2.835 172.692 175.510 0.028 0.000 1.066 140 N CA -1.159 51.820 53.050 -0.118 0.000 0.841 140 N CB 1.752 39.964 38.487 -0.458 0.000 1.599 140 N HN 0.408 nan 8.380 nan 0.000 0.476 141 P HA -0.001 nan 4.420 nan 0.000 0.264 141 P C 0.026 177.380 177.300 0.089 0.000 1.183 141 P CA -0.109 63.036 63.100 0.075 0.000 0.763 141 P CB 0.613 32.357 31.700 0.072 0.000 0.807 142 V N 4.749 124.709 119.914 0.077 0.000 2.814 142 V HA -0.106 4.014 4.120 -0.000 0.000 0.307 142 V C 0.838 176.873 176.094 -0.098 0.000 1.089 142 V CA 0.890 63.179 62.300 -0.018 0.000 1.212 142 V CB -0.309 31.408 31.823 -0.177 0.000 0.912 142 V HN 0.356 nan 8.190 nan 0.000 0.497 143 I N 5.292 125.718 120.570 -0.241 0.000 2.339 143 I HA 0.363 4.533 4.170 -0.000 0.000 0.290 143 I C -0.683 175.152 176.117 -0.470 0.000 0.994 143 I CA -0.187 60.870 61.300 -0.405 0.000 1.191 143 I CB 1.081 38.660 38.000 -0.703 0.000 1.343 143 I HN 0.398 nan 8.210 nan 0.000 0.458 144 F N 5.391 125.185 119.950 -0.261 0.000 2.391 144 F HA 0.584 5.111 4.527 -0.000 0.000 0.359 144 F C 0.688 176.416 175.800 -0.119 0.000 1.122 144 F CA -0.425 57.482 58.000 -0.155 0.000 1.120 144 F CB 1.117 40.044 39.000 -0.122 0.000 1.142 144 F HN 0.409 nan 8.300 nan 0.000 0.483 145 A N 2.250 125.094 122.820 0.040 0.000 2.294 145 A HA 0.984 5.304 4.320 -0.000 0.000 0.330 145 A C 0.149 177.805 177.584 0.120 0.000 1.133 145 A CA -0.004 52.125 52.037 0.154 0.000 0.836 145 A CB 1.183 20.286 19.000 0.171 0.000 1.190 145 A HN 0.997 nan 8.150 nan 0.000 0.492 146 G N -0.914 107.965 108.800 0.131 0.000 2.342 146 G HA2 0.411 4.371 3.960 -0.000 0.000 0.297 146 G HA3 0.411 4.371 3.960 -0.000 0.000 0.297 146 G C -0.905 174.027 174.900 0.053 0.000 1.313 146 G CA -0.286 44.854 45.100 0.066 0.000 0.830 146 G HN 0.414 nan 8.290 nan 0.000 0.506 147 D N -0.120 120.296 120.400 0.027 0.000 2.339 147 D HA 0.111 4.751 4.640 -0.000 0.000 0.217 147 D C 0.748 177.053 176.300 0.009 0.000 1.050 147 D CA 0.343 54.352 54.000 0.015 0.000 0.856 147 D CB 0.532 41.338 40.800 0.009 0.000 0.922 147 D HN 0.031 nan 8.370 nan 0.000 0.518 148 K N 1.680 122.088 120.400 0.013 0.000 2.336 148 K HA 0.041 4.361 4.320 -0.000 0.000 0.262 148 K C -1.235 175.370 176.600 0.007 0.000 0.992 148 K CA -1.162 55.129 56.287 0.006 0.000 0.927 148 K CB 0.630 33.132 32.500 0.003 0.000 0.956 148 K HN -0.088 nan 8.250 nan 0.000 0.495 149 P HA -0.112 nan 4.420 nan 0.000 0.223 149 P C -0.364 176.935 177.300 -0.001 0.000 1.151 149 P CA 1.289 64.385 63.100 -0.006 0.000 0.787 149 P CB 0.346 32.041 31.700 -0.009 0.000 0.788 150 E N -0.158 120.048 120.200 0.009 0.000 2.479 150 E HA 0.029 4.379 4.350 -0.000 0.000 0.193 150 E C 0.834 177.469 176.600 0.058 0.000 1.049 150 E CA -0.025 56.388 56.400 0.022 0.000 0.870 150 E CB 0.119 29.827 29.700 0.014 0.000 0.944 150 E HN 0.540 nan 8.360 nan 0.000 0.492 151 Q N 0.293 120.133 119.800 0.066 0.000 2.389 151 Q HA 0.402 4.742 4.340 -0.000 0.000 0.277 151 Q C -1.157 174.904 176.000 0.102 0.000 1.082 151 Q CA -0.793 55.098 55.803 0.146 0.000 0.810 151 Q CB 1.253 30.091 28.738 0.167 0.000 1.374 151 Q HN -0.104 nan 8.270 nan 0.000 0.422 152 N N 0.773 119.553 118.700 0.134 0.000 2.495 152 N HA 0.312 5.052 4.740 -0.000 0.000 0.280 152 N C -0.246 175.315 175.510 0.084 0.000 1.168 152 N CA -0.313 52.672 53.050 -0.108 0.000 0.978 152 N CB 1.363 39.429 38.487 -0.701 0.000 1.191 152 N HN 0.768 nan 8.380 nan 0.000 0.497 153 T N -1.971 112.577 114.554 -0.010 0.000 2.754 153 T HA 0.069 4.419 4.350 -0.000 0.000 0.286 153 T C 1.221 175.998 174.700 0.129 0.000 0.997 153 T CA -0.342 61.793 62.100 0.058 0.000 0.982 153 T CB 1.128 69.989 68.868 -0.012 0.000 1.027 153 T HN 0.526 nan 8.240 nan 0.000 0.529 154 K N -0.166 120.284 120.400 0.083 0.000 2.009 154 K HA -0.125 4.195 4.320 -0.000 0.000 0.210 154 K C 2.118 178.682 176.600 -0.061 0.000 1.049 154 K CA 1.688 57.990 56.287 0.026 0.000 0.929 154 K CB -0.724 31.734 32.500 -0.069 0.000 0.714 154 K HN 0.472 nan 8.250 nan 0.000 0.440 155 V N 1.554 121.406 119.914 -0.103 0.000 2.252 155 V HA -0.325 3.795 4.120 -0.000 0.000 0.249 155 V C 2.437 178.449 176.094 -0.136 0.000 1.056 155 V CA 2.176 64.392 62.300 -0.139 0.000 1.022 155 V CB -0.610 31.140 31.823 -0.121 0.000 0.641 155 V HN 0.474 nan 8.190 nan 0.000 0.445 156 Q N -1.662 118.045 119.800 -0.154 0.000 2.152 156 Q HA -0.278 4.061 4.340 -0.000 0.000 0.206 156 Q C 2.092 177.923 176.000 -0.281 0.000 0.985 156 Q CA 2.425 58.080 55.803 -0.247 0.000 0.863 156 Q CB -0.269 28.266 28.738 -0.339 0.000 0.904 156 Q HN 0.775 nan 8.270 nan 0.000 0.422 157 W N 0.352 121.565 121.300 -0.145 0.000 2.402 157 W HA -0.078 4.582 4.660 -0.000 0.000 0.286 157 W C 1.808 178.194 176.519 -0.222 0.000 1.221 157 W CA 0.402 57.650 57.345 -0.162 0.000 1.257 157 W CB 0.001 29.378 29.460 -0.138 0.000 1.120 157 W HN 0.114 nan 8.180 nan 0.000 0.551 158 L N -0.151 121.048 121.223 -0.040 0.000 2.093 158 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 158 L C 2.369 179.161 176.870 -0.130 0.000 1.085 158 L CA 1.318 56.071 54.840 -0.145 0.000 0.755 158 L CB -1.019 40.893 42.059 -0.245 0.000 0.904 158 L HN 0.113 nan 8.230 nan 0.000 0.435 159 Q N -0.115 119.608 119.800 -0.128 0.000 2.049 159 Q HA -0.241 4.099 4.340 -0.000 0.000 0.198 159 Q C 2.103 178.033 176.000 -0.117 0.000 0.971 159 Q CA 1.452 57.183 55.803 -0.121 0.000 0.833 159 Q CB -0.112 28.550 28.738 -0.127 0.000 0.896 159 Q HN 0.467 nan 8.270 nan 0.000 0.434 160 E N 0.835 120.954 120.200 -0.135 0.000 2.085 160 E HA -0.198 4.152 4.350 -0.000 0.000 0.194 160 E C 1.305 177.852 176.600 -0.088 0.000 0.994 160 E CA 0.945 57.270 56.400 -0.125 0.000 0.801 160 E CB 0.285 29.870 29.700 -0.192 0.000 0.743 160 E HN 0.027 nan 8.360 nan 0.000 0.453 161 K N 0.497 120.825 120.400 -0.120 0.000 2.404 161 K HA -0.009 4.311 4.320 -0.000 0.000 0.194 161 K C 0.437 176.947 176.600 -0.151 0.000 1.023 161 K CA 0.285 56.446 56.287 -0.211 0.000 1.094 161 K CB -0.081 32.064 32.500 -0.591 0.000 0.841 161 K HN 0.133 nan 8.250 nan 0.000 0.523 162 N N 1.279 119.911 118.700 -0.112 0.000 2.738 162 N HA -0.186 4.554 4.740 -0.000 0.000 0.249 162 N C -0.890 174.575 175.510 -0.075 0.000 1.047 162 N CA 0.368 53.371 53.050 -0.079 0.000 0.707 162 N CB -1.507 36.952 38.487 -0.047 0.000 0.937 162 N HN 0.220 nan 8.380 nan 0.000 0.545 163 M N 0.495 120.033 119.600 -0.103 0.000 2.219 163 M HA 0.096 4.576 4.480 -0.000 0.000 0.353 163 M C 1.479 177.735 176.300 -0.073 0.000 1.304 163 M CA -0.083 55.170 55.300 -0.079 0.000 1.115 163 M CB 0.730 33.282 32.600 -0.079 0.000 1.664 163 M HN 0.067 nan 8.290 nan 0.000 0.459 164 R N 2.743 123.203 120.500 -0.067 0.000 2.265 164 R HA 0.413 4.752 4.340 -0.000 0.000 0.194 164 R C 0.095 176.329 176.300 -0.111 0.000 0.931 164 R CA 0.610 56.666 56.100 -0.072 0.000 1.032 164 R CB -0.062 30.211 30.300 -0.045 0.000 0.980 164 R HN 0.603 nan 8.270 nan 0.000 0.497 165 I N -0.052 120.418 120.570 -0.166 0.000 2.686 165 I HA 0.313 4.483 4.170 -0.000 0.000 0.295 165 I C -1.382 174.530 176.117 -0.341 0.000 1.114 165 I CA -1.081 60.035 61.300 -0.308 0.000 1.038 165 I CB 2.675 40.409 38.000 -0.443 0.000 1.238 165 I HN -0.238 nan 8.210 nan 0.000 0.420 166 F N 5.965 125.581 119.950 -0.557 0.000 2.539 166 F HA 0.559 5.086 4.527 -0.000 0.000 0.318 166 F C -1.452 174.034 175.800 -0.523 0.000 1.135 166 F CA -0.702 57.017 58.000 -0.469 0.000 0.915 166 F CB 1.187 40.036 39.000 -0.251 0.000 1.176 166 F HN 0.186 nan 8.300 nan 0.000 0.440 167 Y N 3.660 123.360 120.300 -1.000 0.000 2.330 167 Y HA 0.726 5.276 4.550 -0.000 0.000 0.336 167 Y C 0.583 176.075 175.900 -0.681 0.000 1.036 167 Y CA -0.741 56.948 58.100 -0.685 0.000 1.125 167 Y CB 1.859 39.930 38.460 -0.649 0.000 1.194 167 Y HN 0.773 nan 8.280 nan 0.000 0.469 168 G N 1.128 109.836 108.800 -0.153 0.000 2.646 168 G HA2 0.251 4.211 3.960 -0.000 0.000 0.291 168 G HA3 0.251 4.211 3.960 -0.000 0.000 0.291 168 G C -0.752 174.185 174.900 0.061 0.000 1.445 168 G CA -0.772 44.300 45.100 -0.046 0.000 0.814 168 G HN 0.551 nan 8.290 nan 0.000 0.495 169 D N -1.019 119.440 120.400 0.099 0.000 2.392 169 D HA 0.099 4.739 4.640 -0.000 0.000 0.206 169 D C 0.696 177.059 176.300 0.104 0.000 1.046 169 D CA 0.191 54.254 54.000 0.105 0.000 0.865 169 D CB 0.552 41.424 40.800 0.121 0.000 0.969 169 D HN 0.170 nan 8.370 nan 0.000 0.509 170 S N 0.725 116.502 115.700 0.128 0.000 2.651 170 S HA 0.158 4.628 4.470 -0.000 0.000 0.291 170 S C 0.367 175.054 174.600 0.144 0.000 1.141 170 S CA -0.639 57.639 58.200 0.129 0.000 1.027 170 S CB 2.129 65.430 63.200 0.167 0.000 1.043 170 S HN -0.075 nan 8.310 nan 0.000 0.530 171 D N 2.107 122.606 120.400 0.164 0.000 2.123 171 D HA -0.143 4.496 4.640 -0.000 0.000 0.196 171 D C 1.665 178.012 176.300 0.079 0.000 0.992 171 D CA 1.504 55.648 54.000 0.241 0.000 0.833 171 D CB -0.428 40.573 40.800 0.335 0.000 0.954 171 D HN 0.705 nan 8.370 nan 0.000 0.455 172 N N 0.402 119.153 118.700 0.085 0.000 2.381 172 N HA -0.128 4.612 4.740 -0.000 0.000 0.182 172 N C 0.945 176.480 175.510 0.041 0.000 1.025 172 N CA 0.965 54.035 53.050 0.034 0.000 0.888 172 N CB -0.145 38.381 38.487 0.064 0.000 0.965 172 N HN 0.062 nan 8.380 nan 0.000 0.438 173 D N 0.574 121.051 120.400 0.129 0.000 2.123 173 D HA -0.047 4.593 4.640 -0.000 0.000 0.200 173 D C 1.800 178.203 176.300 0.172 0.000 0.976 173 D CA 0.725 54.887 54.000 0.270 0.000 0.831 173 D CB 0.029 41.032 40.800 0.339 0.000 0.974 173 D HN 0.256 nan 8.370 nan 0.000 0.469 174 I N 1.483 122.077 120.570 0.040 0.000 2.286 174 I HA -0.162 4.007 4.170 -0.000 0.000 0.245 174 I C 2.625 178.596 176.117 -0.242 0.000 1.104 174 I CA 1.186 62.442 61.300 -0.074 0.000 1.397 174 I CB -1.636 36.320 38.000 -0.073 0.000 1.072 174 I HN 0.061 nan 8.210 nan 0.000 0.417 175 T N -0.429 113.905 114.554 -0.367 0.000 2.915 175 T HA 0.011 4.361 4.350 -0.000 0.000 0.269 175 T C 2.052 176.620 174.700 -0.220 0.000 1.071 175 T CA 1.007 62.872 62.100 -0.391 0.000 1.132 175 T CB -0.403 68.227 68.868 -0.398 0.000 0.878 175 T HN 0.253 nan 8.240 nan 0.000 0.479 176 A N 2.037 124.755 122.820 -0.169 0.000 1.877 176 A HA 0.326 4.646 4.320 -0.000 0.000 0.216 176 A C 2.860 180.334 177.584 -0.185 0.000 1.186 176 A CA 1.878 53.808 52.037 -0.178 0.000 0.620 176 A CB -1.476 17.386 19.000 -0.231 0.000 0.822 176 A HN 0.738 nan 8.150 nan 0.000 0.443 177 A N -0.388 122.340 122.820 -0.154 0.000 1.883 177 A HA -0.198 4.121 4.320 -0.000 0.000 0.217 177 A C 2.273 179.786 177.584 -0.119 0.000 1.186 177 A CA 1.836 53.801 52.037 -0.119 0.000 0.624 177 A CB -0.568 18.408 19.000 -0.041 0.000 0.822 177 A HN 0.547 nan 8.150 nan 0.000 0.444 178 R N -0.363 120.056 120.500 -0.135 0.000 2.083 178 R HA -0.188 4.152 4.340 -0.000 0.000 0.237 178 R C 1.298 177.532 176.300 -0.109 0.000 1.137 178 R CA 1.950 57.975 56.100 -0.125 0.000 0.951 178 R CB -0.411 29.786 30.300 -0.172 0.000 0.851 178 R HN 0.463 nan 8.270 nan 0.000 0.434 179 D N -0.459 119.867 120.400 -0.122 0.000 2.263 179 D HA -0.116 4.524 4.640 -0.000 0.000 0.208 179 D C 1.367 177.609 176.300 -0.097 0.000 0.971 179 D CA 0.877 54.815 54.000 -0.103 0.000 0.867 179 D CB -0.086 40.650 40.800 -0.107 0.000 0.929 179 D HN 0.338 nan 8.370 nan 0.000 0.492 180 C N -0.509 118.727 119.300 -0.107 0.000 2.791 180 C HA 0.401 4.861 4.460 -0.000 0.000 0.270 180 C C 1.732 176.672 174.990 -0.084 0.000 1.257 180 C CA 0.141 59.098 59.018 -0.102 0.000 1.699 180 C CB -0.514 27.152 27.740 -0.123 0.000 1.904 180 C HN 0.494 nan 8.230 nan 0.000 0.603 181 G N 1.977 110.731 108.800 -0.077 0.000 2.160 181 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.251 181 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.251 181 G C -0.015 174.847 174.900 -0.063 0.000 1.008 181 G CA 0.765 45.827 45.100 -0.063 0.000 0.724 181 G HN 0.736 nan 8.290 nan 0.000 0.514 182 I N -3.890 116.636 120.570 -0.075 0.000 3.449 182 I HA 0.813 4.983 4.170 -0.000 0.000 0.294 182 I C 0.513 176.582 176.117 -0.079 0.000 1.163 182 I CA -1.935 59.320 61.300 -0.076 0.000 1.010 182 I CB 1.266 39.214 38.000 -0.086 0.000 1.307 182 I HN -0.015 nan 8.210 nan 0.000 0.518 183 R N 1.158 121.601 120.500 -0.094 0.000 2.210 183 R HA 0.451 4.791 4.340 -0.000 0.000 0.338 183 R C -0.363 175.846 176.300 -0.150 0.000 1.062 183 R CA -0.214 55.819 56.100 -0.111 0.000 0.902 183 R CB 0.584 30.813 30.300 -0.118 0.000 1.050 183 R HN 0.972 nan 8.270 nan 0.000 0.461 184 G N 5.449 114.182 108.800 -0.112 0.000 2.319 184 G HA2 0.454 4.414 3.960 -0.000 0.000 0.308 184 G HA3 0.454 4.414 3.960 -0.000 0.000 0.308 184 G C -0.431 174.396 174.900 -0.121 0.000 1.117 184 G CA -0.606 44.434 45.100 -0.101 0.000 0.903 184 G HN 0.573 nan 8.290 nan 0.000 0.436 185 I N 1.850 122.315 120.570 -0.176 0.000 2.418 185 I HA 0.335 4.505 4.170 -0.000 0.000 0.287 185 I C 0.219 176.345 176.117 0.016 0.000 1.008 185 I CA -0.990 60.260 61.300 -0.082 0.000 1.104 185 I CB 2.104 40.067 38.000 -0.061 0.000 1.264 185 I HN 0.392 nan 8.210 nan 0.000 0.438 186 R N 6.345 126.858 120.500 0.022 0.000 2.441 186 R HA 0.488 4.828 4.340 -0.000 0.000 0.284 186 R C -0.993 175.353 176.300 0.077 0.000 1.070 186 R CA -0.047 56.081 56.100 0.046 0.000 1.047 186 R CB 0.586 30.898 30.300 0.021 0.000 1.016 186 R HN 0.443 nan 8.270 nan 0.000 0.477 187 I N 5.664 126.287 120.570 0.088 0.000 2.441 187 I HA 0.254 4.424 4.170 -0.000 0.000 0.295 187 I C -0.097 176.082 176.117 0.103 0.000 0.994 187 I CA -0.858 60.500 61.300 0.097 0.000 1.144 187 I CB 1.646 39.703 38.000 0.095 0.000 1.314 187 I HN 0.615 nan 8.210 nan 0.000 0.445 188 L N 5.337 126.631 121.223 0.119 0.000 2.380 188 L HA 0.306 4.646 4.340 -0.000 0.000 0.273 188 L C 0.816 177.762 176.870 0.126 0.000 1.138 188 L CA -0.245 54.672 54.840 0.129 0.000 0.832 188 L CB 0.304 42.460 42.059 0.162 0.000 1.124 188 L HN 0.512 nan 8.230 nan 0.000 0.454 189 R N 2.975 123.547 120.500 0.121 0.000 2.308 189 R HA 0.469 4.808 4.340 -0.000 0.000 0.305 189 R C -0.147 176.245 176.300 0.153 0.000 1.053 189 R CA -0.534 55.651 56.100 0.142 0.000 0.957 189 R CB 1.033 31.398 30.300 0.107 0.000 1.022 189 R HN 0.749 nan 8.270 nan 0.000 0.461 190 A N 3.486 126.427 122.820 0.201 0.000 2.520 190 A HA 0.186 4.506 4.320 -0.000 0.000 0.235 190 A C 1.211 178.889 177.584 0.157 0.000 1.065 190 A CA 0.610 52.749 52.037 0.169 0.000 0.764 190 A CB 0.301 19.393 19.000 0.153 0.000 1.002 190 A HN 1.016 nan 8.150 nan 0.000 0.502 191 A N 1.891 124.772 122.820 0.100 0.000 2.067 191 A HA -0.119 4.201 4.320 -0.000 0.000 0.219 191 A C 1.418 179.058 177.584 0.093 0.000 1.158 191 A CA 1.621 53.707 52.037 0.082 0.000 0.661 191 A CB -0.584 18.446 19.000 0.050 0.000 0.801 191 A HN 1.013 nan 8.150 nan 0.000 0.452 192 N N -0.403 118.366 118.700 0.115 0.000 2.268 192 N HA 0.067 4.807 4.740 -0.000 0.000 0.204 192 N C 0.290 175.986 175.510 0.310 0.000 1.124 192 N CA 0.542 53.677 53.050 0.142 0.000 0.838 192 N CB -0.533 37.994 38.487 0.067 0.000 0.994 192 N HN 0.159 nan 8.380 nan 0.000 0.489 193 S N 0.216 116.130 115.700 0.357 0.000 2.572 193 S HA 0.103 4.573 4.470 -0.000 0.000 0.279 193 S C 1.324 176.030 174.600 0.176 0.000 1.341 193 S CA -0.002 58.385 58.200 0.311 0.000 1.043 193 S CB 0.457 63.820 63.200 0.271 0.000 0.887 193 S HN 0.486 nan 8.310 nan 0.000 0.516 194 T N 2.059 116.692 114.554 0.132 0.000 3.100 194 T HA 0.065 4.415 4.350 -0.000 0.000 0.253 194 T C 0.394 175.242 174.700 0.247 0.000 1.118 194 T CA 0.136 62.343 62.100 0.179 0.000 1.058 194 T CB -0.295 68.714 68.868 0.235 0.000 0.953 194 T HN 0.601 nan 8.240 nan 0.000 0.515 195 Y N 3.322 123.651 120.300 0.049 0.000 2.627 195 Y HA 0.472 5.022 4.550 -0.000 0.000 0.347 195 Y C -0.251 175.685 175.900 0.060 0.000 1.099 195 Y CA -2.035 56.089 58.100 0.039 0.000 1.408 195 Y CB -0.319 38.127 38.460 -0.023 0.000 1.247 195 Y HN -0.034 nan 8.280 nan 0.000 0.506 196 K N 5.945 126.433 120.400 0.147 0.000 2.281 196 K HA 0.542 4.862 4.320 -0.000 0.000 0.242 196 K C -2.247 174.350 176.600 -0.005 0.000 0.971 196 K CA -1.711 54.588 56.287 0.020 0.000 0.834 196 K CB 0.987 33.529 32.500 0.070 0.000 1.181 196 K HN 0.485 nan 8.250 nan 0.000 0.435 197 P HA 0.303 nan 4.420 nan 0.000 0.276 197 P C -0.242 177.003 177.300 -0.093 0.000 1.252 197 P CA -0.553 62.525 63.100 -0.037 0.000 0.802 197 P CB 0.623 32.313 31.700 -0.016 0.000 1.035 198 L N 1.481 122.675 121.223 -0.048 0.000 2.461 198 L HA 0.202 4.542 4.340 -0.000 0.000 0.272 198 L C -1.751 175.087 176.870 -0.053 0.000 1.197 198 L CA -1.612 53.199 54.840 -0.047 0.000 0.836 198 L CB -0.529 41.534 42.059 0.006 0.000 1.105 198 L HN 0.321 nan 8.230 nan 0.000 0.477 199 P HA 0.136 nan 4.420 nan 0.000 0.276 199 P C -1.132 176.158 177.300 -0.017 0.000 1.252 199 P CA -0.631 62.449 63.100 -0.035 0.000 0.802 199 P CB 0.503 32.195 31.700 -0.015 0.000 1.035 200 Q N 0.669 120.450 119.800 -0.032 0.000 2.490 200 Q HA 0.406 4.746 4.340 -0.000 0.000 0.226 200 Q C -0.224 175.740 176.000 -0.059 0.000 1.132 200 Q CA -0.283 55.490 55.803 -0.049 0.000 0.928 200 Q CB 0.441 29.129 28.738 -0.084 0.000 1.299 200 Q HN 0.482 nan 8.270 nan 0.000 0.528 201 A N 0.831 123.627 122.820 -0.039 0.000 2.546 201 A HA 0.417 4.737 4.320 -0.000 0.000 0.243 201 A C 1.289 178.786 177.584 -0.145 0.000 1.063 201 A CA 0.942 52.940 52.037 -0.064 0.000 0.757 201 A CB -0.090 18.874 19.000 -0.061 0.000 0.991 201 A HN 0.944 nan 8.150 nan 0.000 0.503 202 G N 0.766 109.489 108.800 -0.129 0.000 2.175 202 G HA2 0.018 3.978 3.960 -0.000 0.000 0.244 202 G HA3 0.018 3.978 3.960 -0.000 0.000 0.244 202 G C 1.092 175.906 174.900 -0.144 0.000 0.982 202 G CA 0.858 45.863 45.100 -0.157 0.000 0.641 202 G HN 2.020 nan 8.290 nan 0.000 0.527 203 A N -0.672 122.027 122.820 -0.201 0.000 2.178 203 A HA 0.441 4.761 4.320 -0.000 0.000 0.218 203 A C 1.492 178.707 177.584 -0.616 0.000 1.157 203 A CA 1.818 53.606 52.037 -0.415 0.000 0.689 203 A CB -0.382 18.289 19.000 -0.549 0.000 0.787 203 A HN 0.800 nan 8.150 nan 0.000 0.465 204 F N -1.543 118.383 119.950 -0.039 0.000 2.683 204 F HA 0.406 4.933 4.527 -0.000 0.000 0.306 204 F C 1.606 177.388 175.800 -0.029 0.000 1.102 204 F CA 0.138 58.121 58.000 -0.028 0.000 1.244 204 F CB 0.301 39.287 39.000 -0.023 0.000 1.029 204 F HN 0.264 nan 8.300 nan 0.000 0.545 205 G N 0.731 109.565 108.800 0.056 0.000 2.148 205 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.254 205 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.254 205 G C 0.320 175.254 174.900 0.056 0.000 0.981 205 G CA 0.409 45.534 45.100 0.041 0.000 0.670 205 G HN 0.406 nan 8.290 nan 0.000 0.528 206 E N 0.926 121.157 120.200 0.053 0.000 2.345 206 E HA 0.384 4.734 4.350 -0.000 0.000 0.259 206 E C 0.030 176.579 176.600 -0.086 0.000 1.117 206 E CA -0.474 55.930 56.400 0.007 0.000 0.913 206 E CB 0.862 30.581 29.700 0.031 0.000 1.057 206 E HN 0.486 nan 8.360 nan 0.000 0.432 207 E N 0.154 120.252 120.200 -0.169 0.000 2.373 207 E HA 0.287 4.637 4.350 -0.000 0.000 0.267 207 E C -0.724 175.770 176.600 -0.177 0.000 1.032 207 E CA -0.393 55.818 56.400 -0.315 0.000 0.889 207 E CB 1.434 30.919 29.700 -0.357 0.000 0.984 207 E HN 0.250 nan 8.360 nan 0.000 0.425 208 V N 4.437 124.239 119.914 -0.188 0.000 2.531 208 V HA 0.287 4.407 4.120 -0.000 0.000 0.301 208 V C -0.041 176.127 176.094 0.123 0.000 1.034 208 V CA -0.739 61.496 62.300 -0.108 0.000 0.865 208 V CB 1.419 32.997 31.823 -0.408 0.000 0.995 208 V HN 0.575 nan 8.190 nan 0.000 0.424 209 I N 5.021 125.690 120.570 0.165 0.000 2.471 209 I HA 0.189 4.359 4.170 -0.000 0.000 0.286 209 I C 0.561 176.853 176.117 0.293 0.000 1.079 209 I CA -0.332 61.086 61.300 0.197 0.000 1.398 209 I CB 1.389 39.451 38.000 0.103 0.000 1.403 209 I HN 0.597 nan 8.210 nan 0.000 0.530 210 V N 3.072 123.142 119.914 0.260 0.000 2.999 210 V HA 0.080 4.200 4.120 -0.000 0.000 0.307 210 V C 0.781 176.859 176.094 -0.026 0.000 1.084 210 V CA -0.447 61.897 62.300 0.073 0.000 1.155 210 V CB 0.079 31.858 31.823 -0.073 0.000 0.975 210 V HN 1.059 nan 8.190 nan 0.000 0.490 211 N N 1.398 120.044 118.700 -0.091 0.000 2.696 211 N HA -0.209 4.531 4.740 -0.000 0.000 0.249 211 N C 0.707 176.059 175.510 -0.263 0.000 1.090 211 N CA 0.718 53.691 53.050 -0.127 0.000 0.716 211 N CB -1.187 37.227 38.487 -0.123 0.000 1.020 211 N HN 1.145 nan 8.380 nan 0.000 0.548 212 S N -0.542 115.096 115.700 -0.102 0.000 2.660 212 S HA 0.009 4.479 4.470 -0.000 0.000 0.227 212 S C 1.368 175.937 174.600 -0.052 0.000 0.948 212 S CA -0.187 57.947 58.200 -0.111 0.000 0.948 212 S CB 0.222 63.423 63.200 0.001 0.000 0.779 212 S HN 0.477 nan 8.310 nan 0.000 0.487 213 E N 1.094 121.282 120.200 -0.020 0.000 2.481 213 E HA 0.004 4.354 4.350 -0.000 0.000 0.195 213 E C 0.264 176.949 176.600 0.142 0.000 1.047 213 E CA 0.068 56.526 56.400 0.096 0.000 0.867 213 E CB -0.449 29.339 29.700 0.147 0.000 0.858 213 E HN 0.859 nan 8.360 nan 0.000 0.513 214 Y N 0.000 120.319 120.300 0.031 0.000 2.660 214 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 214 Y CA 0.000 58.106 58.100 0.009 0.000 1.940 214 Y CB 0.000 38.443 38.460 -0.029 0.000 1.050 214 Y HN 0.000 nan 8.280 nan 0.000 0.758