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 1ov8_1_D DATA FIRST_RESID 2 DATA SEQUENCE ANAPGGSNVV NETPAQTVEV RAAPDALAFA QTSLSLPANT VVRLDFVNQN DATA SEQUENCE NLGVQHNWVL VNGGDDVAAA VNTAAQNNAD ALFVPPPDTP NALAWTAMLN DATA SEQUENCE AGESGSVTFR TPAPGTYLYI CTFPGHYLAG MKGTLTVTP 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.629 177.584 0.075 0.000 1.274 2 A CA 0.000 52.065 52.037 0.047 0.000 0.836 2 A CB 0.000 19.009 19.000 0.016 0.000 0.831 3 N N 1.745 120.486 118.700 0.069 0.000 2.434 3 N HA 0.534 5.274 4.740 -0.000 0.000 0.273 3 N C -0.379 175.216 175.510 0.141 0.000 1.210 3 N CA 1.167 54.281 53.050 0.106 0.000 0.992 3 N CB 0.059 38.600 38.487 0.090 0.000 1.355 3 N HN 0.822 nan 8.380 nan 0.000 0.495 4 A N 3.978 126.919 122.820 0.201 0.000 2.594 4 A HA 0.707 5.027 4.320 -0.000 0.000 0.291 4 A C -2.795 174.938 177.584 0.248 0.000 1.105 4 A CA -1.250 50.896 52.037 0.181 0.000 0.694 4 A CB 1.340 20.413 19.000 0.121 0.000 1.291 4 A HN 0.475 nan 8.150 nan 0.000 0.410 5 P HA 0.513 nan 4.420 nan 0.000 0.273 5 P C 0.290 177.311 177.300 -0.466 0.000 1.250 5 P CA 0.486 63.530 63.100 -0.094 0.000 0.793 5 P CB 1.181 32.843 31.700 -0.063 0.000 1.011 6 G N -2.122 105.915 108.800 -1.272 0.000 2.427 6 G HA2 0.597 4.557 3.960 -0.000 0.000 0.306 6 G HA3 0.597 4.557 3.960 -0.000 0.000 0.306 6 G C -0.940 172.880 174.900 -1.799 0.000 1.280 6 G CA 0.053 44.286 45.100 -1.445 0.000 0.837 6 G HN 0.819 nan 8.290 nan 0.000 0.482 7 G N -1.849 106.139 108.800 -1.353 0.000 2.335 7 G HA2 0.483 4.442 3.960 -0.000 0.000 0.592 7 G HA3 0.483 4.442 3.960 -0.000 0.000 0.592 7 G C 0.870 175.647 174.900 -0.205 0.000 1.442 7 G CA 0.663 45.393 45.100 -0.616 0.000 0.976 7 G HN 2.050 nan 8.290 nan 0.000 0.652 8 S N -0.264 115.416 115.700 -0.034 0.000 2.399 8 S HA -0.095 4.375 4.470 -0.000 0.000 0.231 8 S C 1.461 176.058 174.600 -0.005 0.000 1.022 8 S CA 1.857 60.058 58.200 0.001 0.000 0.983 8 S CB -0.078 63.145 63.200 0.038 0.000 0.803 8 S HN 0.532 nan 8.310 nan 0.000 0.480 9 N N 0.787 119.487 118.700 0.000 0.000 2.270 9 N HA 0.297 5.037 4.740 -0.000 0.000 0.198 9 N C -0.539 175.029 175.510 0.095 0.000 1.117 9 N CA -0.076 53.013 53.050 0.065 0.000 0.845 9 N CB 0.396 38.965 38.487 0.137 0.000 0.980 9 N HN 0.223 nan 8.380 nan 0.000 0.486 10 V N 1.510 121.433 119.914 0.015 0.000 2.673 10 V HA 0.136 4.256 4.120 -0.000 0.000 0.303 10 V C 0.401 176.500 176.094 0.009 0.000 1.046 10 V CA -0.133 62.174 62.300 0.013 0.000 1.126 10 V CB 0.649 32.410 31.823 -0.103 0.000 0.934 10 V HN 0.084 nan 8.190 nan 0.000 0.487 11 V N 2.333 122.257 119.914 0.016 0.000 3.114 11 V HA 0.643 4.763 4.120 -0.000 0.000 0.308 11 V C -0.515 175.571 176.094 -0.014 0.000 1.168 11 V CA -1.121 61.175 62.300 -0.006 0.000 1.015 11 V CB 2.578 34.395 31.823 -0.011 0.000 1.050 11 V HN 0.637 nan 8.190 nan 0.000 0.433 12 N N 2.566 121.255 118.700 -0.018 0.000 3.105 12 N HA 0.469 5.209 4.740 -0.000 0.000 0.256 12 N C -0.556 174.940 175.510 -0.023 0.000 1.174 12 N CA -0.043 52.995 53.050 -0.019 0.000 1.030 12 N CB 0.410 38.887 38.487 -0.017 0.000 1.305 12 N HN 0.877 nan 8.380 nan 0.000 0.509 13 E N -0.517 119.665 120.200 -0.030 0.000 2.416 13 E HA 0.348 4.698 4.350 -0.000 0.000 0.273 13 E C -0.643 175.931 176.600 -0.043 0.000 0.935 13 E CA -0.822 55.556 56.400 -0.036 0.000 0.784 13 E CB 1.395 31.071 29.700 -0.040 0.000 1.301 13 E HN 0.056 nan 8.360 nan 0.000 0.454 14 T N 2.922 117.450 114.554 -0.042 0.000 2.870 14 T HA 0.196 4.546 4.350 -0.000 0.000 0.300 14 T C -2.254 172.409 174.700 -0.062 0.000 0.989 14 T CA -1.079 60.994 62.100 -0.046 0.000 1.139 14 T CB 0.059 68.904 68.868 -0.038 0.000 0.920 14 T HN 0.161 nan 8.240 nan 0.000 0.537 15 P HA 0.322 nan 4.420 nan 0.000 0.275 15 P C 0.202 177.450 177.300 -0.087 0.000 1.227 15 P CA -0.432 62.610 63.100 -0.097 0.000 0.781 15 P CB 0.608 32.248 31.700 -0.100 0.000 0.906 16 A N 2.903 125.663 122.820 -0.099 0.000 2.021 16 A HA -0.011 4.309 4.320 -0.000 0.000 0.216 16 A C 0.752 178.285 177.584 -0.084 0.000 1.163 16 A CA 1.236 53.223 52.037 -0.083 0.000 0.676 16 A CB -0.218 18.733 19.000 -0.083 0.000 0.818 16 A HN 0.647 nan 8.150 nan 0.000 0.453 17 Q N -1.083 118.652 119.800 -0.108 0.000 2.418 17 Q HA 0.482 4.822 4.340 -0.000 0.000 0.282 17 Q C -1.268 174.660 176.000 -0.120 0.000 1.044 17 Q CA -0.409 55.332 55.803 -0.103 0.000 0.813 17 Q CB 2.350 31.023 28.738 -0.109 0.000 1.428 17 Q HN 0.362 nan 8.270 nan 0.000 0.402 18 T N -2.161 112.332 114.554 -0.101 0.000 2.907 18 T HA 0.791 5.141 4.350 -0.000 0.000 0.292 18 T C -1.107 173.529 174.700 -0.107 0.000 1.043 18 T CA -0.785 61.251 62.100 -0.107 0.000 1.003 18 T CB 1.788 70.607 68.868 -0.082 0.000 1.084 18 T HN 0.369 nan 8.240 nan 0.000 0.483 19 V N 0.965 120.801 119.914 -0.131 0.000 2.808 19 V HA 0.667 4.787 4.120 -0.000 0.000 0.308 19 V C -1.239 174.763 176.094 -0.154 0.000 1.099 19 V CA -0.722 61.497 62.300 -0.135 0.000 0.920 19 V CB 1.901 33.628 31.823 -0.161 0.000 1.014 19 V HN 1.192 nan 8.190 nan 0.000 0.425 20 E N 3.999 124.134 120.200 -0.110 0.000 2.191 20 E HA 0.738 5.088 4.350 -0.000 0.000 0.278 20 E C -1.653 174.901 176.600 -0.076 0.000 0.972 20 E CA -0.537 55.814 56.400 -0.083 0.000 0.804 20 E CB 2.074 31.754 29.700 -0.035 0.000 1.110 20 E HN 0.618 nan 8.360 nan 0.000 0.394 21 V N 4.506 124.398 119.914 -0.036 0.000 2.735 21 V HA 0.551 4.671 4.120 -0.000 0.000 0.310 21 V C -0.345 175.941 176.094 0.320 0.000 1.061 21 V CA -0.749 61.589 62.300 0.063 0.000 0.913 21 V CB 1.941 33.664 31.823 -0.166 0.000 1.005 21 V HN 0.723 nan 8.190 nan 0.000 0.428 22 R N 1.808 122.504 120.500 0.327 0.000 2.807 22 R HA 0.836 5.176 4.340 -0.000 0.000 0.276 22 R C -0.457 176.103 176.300 0.433 0.000 0.979 22 R CA -0.614 55.660 56.100 0.291 0.000 0.928 22 R CB 2.150 32.525 30.300 0.126 0.000 1.191 22 R HN 0.836 nan 8.270 nan 0.000 0.471 23 A N 1.264 124.258 122.820 0.290 0.000 2.351 23 A HA 0.603 4.922 4.320 -0.000 0.000 0.257 23 A C 0.004 177.651 177.584 0.104 0.000 1.087 23 A CA -0.359 51.797 52.037 0.198 0.000 0.798 23 A CB 0.488 19.538 19.000 0.084 0.000 1.033 23 A HN 0.786 nan 8.150 nan 0.000 0.488 24 A N 2.597 125.444 122.820 0.046 0.000 2.462 24 A HA 0.482 4.802 4.320 -0.000 0.000 0.243 24 A C -1.033 176.575 177.584 0.040 0.000 1.076 24 A CA -0.718 51.345 52.037 0.042 0.000 0.773 24 A CB -0.146 18.864 19.000 0.016 0.000 1.010 24 A HN 0.663 nan 8.150 nan 0.000 0.493 25 P HA -0.031 nan 4.420 nan 0.000 0.222 25 P C -0.003 177.310 177.300 0.022 0.000 1.153 25 P CA 1.157 64.275 63.100 0.029 0.000 0.798 25 P CB 0.310 32.023 31.700 0.021 0.000 0.796 26 D N -0.933 119.477 120.400 0.016 0.000 2.599 26 D HA 0.412 5.052 4.640 -0.000 0.000 0.249 26 D C 0.323 176.621 176.300 -0.003 0.000 1.313 26 D CA 0.024 54.028 54.000 0.006 0.000 0.815 26 D CB 1.418 42.220 40.800 0.003 0.000 1.077 26 D HN 0.115 nan 8.370 nan 0.000 0.492 27 A N 0.216 123.033 122.820 -0.005 0.000 2.593 27 A HA 0.629 4.949 4.320 -0.000 0.000 0.290 27 A C -0.984 176.567 177.584 -0.055 0.000 1.126 27 A CA -0.605 51.414 52.037 -0.030 0.000 0.695 27 A CB 0.943 19.927 19.000 -0.027 0.000 1.290 27 A HN 0.084 nan 8.150 nan 0.000 0.414 28 L N 1.206 122.362 121.223 -0.111 0.000 2.536 28 L HA 0.541 4.881 4.340 -0.000 0.000 0.242 28 L C 0.382 177.123 176.870 -0.215 0.000 1.280 28 L CA 0.171 54.887 54.840 -0.205 0.000 1.221 28 L CB -0.588 41.268 42.059 -0.338 0.000 1.449 28 L HN 0.824 nan 8.230 nan 0.000 0.405 29 A N 0.320 122.994 122.820 -0.242 0.000 2.602 29 A HA 0.779 5.099 4.320 -0.000 0.000 0.290 29 A C -1.293 176.126 177.584 -0.276 0.000 1.114 29 A CA -0.515 51.388 52.037 -0.223 0.000 0.683 29 A CB 1.065 20.032 19.000 -0.055 0.000 1.281 29 A HN 0.128 nan 8.150 nan 0.000 0.416 30 F N 0.574 120.565 119.950 0.068 0.000 2.384 30 F HA 0.516 5.043 4.527 -0.000 0.000 0.338 30 F C 1.606 177.485 175.800 0.131 0.000 1.103 30 F CA 0.498 58.587 58.000 0.148 0.000 1.157 30 F CB 1.621 40.778 39.000 0.263 0.000 1.167 30 F HN 0.733 nan 8.300 nan 0.000 0.529 31 A N 1.842 124.853 122.820 0.318 0.000 1.972 31 A HA -0.128 4.192 4.320 -0.000 0.000 0.219 31 A C 0.751 178.461 177.584 0.211 0.000 1.169 31 A CA 1.101 53.261 52.037 0.206 0.000 0.635 31 A CB -0.536 18.562 19.000 0.163 0.000 0.810 31 A HN 0.713 nan 8.150 nan 0.000 0.446 32 Q N -0.247 119.715 119.800 0.270 0.000 2.368 32 Q HA 0.395 4.735 4.340 -0.000 0.000 0.256 32 Q C 0.636 176.828 176.000 0.321 0.000 0.980 32 Q CA 0.496 56.436 55.803 0.228 0.000 0.887 32 Q CB 1.291 30.125 28.738 0.160 0.000 1.221 32 Q HN 0.419 nan 8.270 nan 0.000 0.458 33 T N -2.405 112.297 114.554 0.247 0.000 3.086 33 T HA 0.209 4.559 4.350 -0.000 0.000 0.250 33 T C 0.443 175.254 174.700 0.184 0.000 1.074 33 T CA 0.088 62.316 62.100 0.213 0.000 0.988 33 T CB 0.125 69.071 68.868 0.130 0.000 0.988 33 T HN 0.424 nan 8.240 nan 0.000 0.530 34 S N 0.408 116.255 115.700 0.245 0.000 2.536 34 S HA 0.768 5.238 4.470 -0.000 0.000 0.271 34 S C -1.241 173.510 174.600 0.252 0.000 1.134 34 S CA -1.031 57.312 58.200 0.238 0.000 0.897 34 S CB 1.793 65.074 63.200 0.136 0.000 1.094 34 S HN 0.279 nan 8.310 nan 0.000 0.473 35 L N 1.308 122.700 121.223 0.281 0.000 2.350 35 L HA 0.825 5.165 4.340 -0.000 0.000 0.260 35 L C -0.383 176.575 176.870 0.147 0.000 1.015 35 L CA -0.757 54.181 54.840 0.164 0.000 0.821 35 L CB 2.424 44.542 42.059 0.098 0.000 1.370 35 L HN 0.792 nan 8.230 nan 0.000 0.416 36 S N 1.468 117.222 115.700 0.090 0.000 2.614 36 S HA 0.828 5.298 4.470 -0.000 0.000 0.288 36 S C -1.198 173.433 174.600 0.052 0.000 1.137 36 S CA -0.402 57.847 58.200 0.082 0.000 0.992 36 S CB 0.943 64.181 63.200 0.063 0.000 1.026 36 S HN 0.426 nan 8.310 nan 0.000 0.486 37 L N 4.912 126.170 121.223 0.057 0.000 2.424 37 L HA 0.625 4.965 4.340 -0.000 0.000 0.258 37 L C -2.424 174.457 176.870 0.018 0.000 0.995 37 L CA -2.353 52.498 54.840 0.019 0.000 0.821 37 L CB 2.812 44.875 42.059 0.007 0.000 1.383 37 L HN 0.443 nan 8.230 nan 0.000 0.410 38 P HA 0.158 nan 4.420 nan 0.000 0.275 38 P C -0.705 176.589 177.300 -0.009 0.000 1.228 38 P CA -0.276 62.822 63.100 -0.005 0.000 0.786 38 P CB 1.185 32.872 31.700 -0.022 0.000 0.927 39 A N 2.787 125.613 122.820 0.010 0.000 2.406 39 A HA 0.094 4.414 4.320 -0.000 0.000 0.243 39 A C 0.999 178.574 177.584 -0.014 0.000 1.082 39 A CA 0.156 52.199 52.037 0.010 0.000 0.786 39 A CB -1.037 17.985 19.000 0.037 0.000 1.029 39 A HN 0.710 nan 8.150 nan 0.000 0.495 40 N N -0.778 117.912 118.700 -0.017 0.000 2.707 40 N HA -0.150 4.590 4.740 -0.000 0.000 0.253 40 N C -0.479 174.999 175.510 -0.053 0.000 0.998 40 N CA 1.478 54.512 53.050 -0.027 0.000 0.751 40 N CB -1.027 37.454 38.487 -0.010 0.000 0.920 40 N HN 0.734 nan 8.380 nan 0.000 0.539 41 T N -0.360 114.140 114.554 -0.090 0.000 2.841 41 T HA 0.469 4.819 4.350 -0.000 0.000 0.283 41 T C 0.003 174.586 174.700 -0.195 0.000 1.000 41 T CA -0.637 61.392 62.100 -0.119 0.000 0.977 41 T CB 1.890 70.691 68.868 -0.112 0.000 0.979 41 T HN -0.009 nan 8.240 nan 0.000 0.446 42 V N 3.804 123.612 119.914 -0.177 0.000 2.470 42 V HA 0.344 4.464 4.120 -0.000 0.000 0.276 42 V C -0.011 175.909 176.094 -0.291 0.000 1.040 42 V CA -0.205 61.958 62.300 -0.228 0.000 1.008 42 V CB 0.740 32.477 31.823 -0.145 0.000 0.990 42 V HN 0.670 nan 8.190 nan 0.000 0.477 43 V N 5.825 125.450 119.914 -0.482 0.000 2.735 43 V HA 0.536 4.656 4.120 -0.000 0.000 0.310 43 V C -0.039 175.823 176.094 -0.386 0.000 1.061 43 V CA -0.949 61.076 62.300 -0.459 0.000 0.913 43 V CB 2.209 33.680 31.823 -0.587 0.000 1.005 43 V HN 0.842 nan 8.190 nan 0.000 0.428 44 R N 3.362 123.735 120.500 -0.212 0.000 2.265 44 R HA 0.610 4.950 4.340 -0.000 0.000 0.328 44 R C -1.265 174.966 176.300 -0.115 0.000 0.969 44 R CA -0.599 55.434 56.100 -0.112 0.000 0.832 44 R CB 1.224 31.477 30.300 -0.077 0.000 1.139 44 R HN 0.715 nan 8.270 nan 0.000 0.457 45 L N 4.690 125.865 121.223 -0.080 0.000 2.264 45 L HA 0.350 4.690 4.340 -0.000 0.000 0.289 45 L C -1.132 175.638 176.870 -0.166 0.000 1.044 45 L CA -0.341 54.361 54.840 -0.230 0.000 0.807 45 L CB 1.197 42.944 42.059 -0.520 0.000 1.192 45 L HN 0.585 nan 8.230 nan 0.000 0.425 46 D N 5.439 125.756 120.400 -0.138 0.000 2.349 46 D HA 0.207 4.847 4.640 -0.000 0.000 0.232 46 D C -1.025 175.295 176.300 0.033 0.000 1.071 46 D CA 0.095 54.073 54.000 -0.036 0.000 0.832 46 D CB 1.513 42.294 40.800 -0.032 0.000 1.086 46 D HN 0.231 nan 8.370 nan 0.000 0.504 47 F N 3.138 123.039 119.950 -0.081 0.000 2.385 47 F HA 0.316 4.843 4.527 -0.000 0.000 0.360 47 F C -0.796 175.032 175.800 0.047 0.000 1.122 47 F CA -1.186 56.806 58.000 -0.014 0.000 1.090 47 F CB 0.976 40.027 39.000 0.085 0.000 1.150 47 F HN -0.023 nan 8.300 nan 0.000 0.472 48 V N 6.325 126.109 119.914 -0.217 0.000 2.333 48 V HA 0.220 4.340 4.120 -0.000 0.000 0.274 48 V C -0.220 175.579 176.094 -0.491 0.000 1.028 48 V CA -0.768 61.369 62.300 -0.271 0.000 0.851 48 V CB 1.057 32.820 31.823 -0.100 0.000 1.000 48 V HN 0.667 nan 8.190 nan 0.000 0.456 49 N N 4.959 123.364 118.700 -0.490 0.000 2.801 49 N HA 0.194 4.934 4.740 -0.000 0.000 0.235 49 N C -0.479 174.943 175.510 -0.146 0.000 1.069 49 N CA -0.246 52.574 53.050 -0.383 0.000 0.946 49 N CB 0.542 38.839 38.487 -0.317 0.000 1.212 49 N HN 0.572 nan 8.380 nan 0.000 0.509 50 Q N 1.835 121.579 119.800 -0.092 0.000 2.348 50 Q HA 0.343 4.682 4.340 -0.000 0.000 0.265 50 Q C -0.784 175.212 176.000 -0.006 0.000 0.998 50 Q CA -0.532 55.246 55.803 -0.041 0.000 0.831 50 Q CB 1.343 30.061 28.738 -0.034 0.000 1.251 50 Q HN 0.770 nan 8.270 nan 0.000 0.456 51 N N -0.036 118.664 118.700 -0.000 0.000 2.494 51 N HA 0.270 5.010 4.740 -0.000 0.000 0.270 51 N C -0.353 175.156 175.510 -0.000 0.000 1.285 51 N CA -0.667 52.393 53.050 0.017 0.000 0.812 51 N CB 0.753 39.275 38.487 0.059 0.000 1.557 51 N HN 0.055 nan 8.380 nan 0.000 0.487 52 N N 0.278 118.979 118.700 0.002 0.000 2.383 52 N HA 0.156 4.896 4.740 -0.000 0.000 0.192 52 N C 0.302 175.805 175.510 -0.012 0.000 1.141 52 N CA 0.307 53.353 53.050 -0.005 0.000 0.851 52 N CB 0.100 38.586 38.487 -0.002 0.000 0.976 52 N HN 0.581 nan 8.380 nan 0.000 0.465 53 L N -0.903 120.309 121.223 -0.018 0.000 2.616 53 L HA 0.261 4.601 4.340 -0.000 0.000 0.229 53 L C 1.189 178.031 176.870 -0.047 0.000 1.110 53 L CA -0.016 54.806 54.840 -0.030 0.000 0.884 53 L CB -0.007 42.030 42.059 -0.036 0.000 1.115 53 L HN 0.065 nan 8.230 nan 0.000 0.481 54 G N 1.181 109.950 108.800 -0.052 0.000 2.225 54 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.267 54 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.267 54 G C 0.040 174.871 174.900 -0.115 0.000 1.024 54 G CA 0.501 45.562 45.100 -0.065 0.000 0.784 54 G HN 0.178 nan 8.290 nan 0.000 0.507 55 V N -0.401 119.410 119.914 -0.170 0.000 2.713 55 V HA 0.607 4.727 4.120 -0.000 0.000 0.307 55 V C 0.679 176.490 176.094 -0.470 0.000 1.052 55 V CA -0.650 61.459 62.300 -0.318 0.000 0.967 55 V CB 1.645 33.282 31.823 -0.309 0.000 1.019 55 V HN 0.482 nan 8.190 nan 0.000 0.459 56 Q N 4.158 123.562 119.800 -0.661 0.000 2.306 56 Q HA 0.502 4.842 4.340 -0.000 0.000 0.241 56 Q C -1.184 174.443 176.000 -0.622 0.000 0.948 56 Q CA -0.266 55.199 55.803 -0.565 0.000 0.886 56 Q CB 0.940 29.339 28.738 -0.566 0.000 1.227 56 Q HN 0.708 nan 8.270 nan 0.000 0.457 57 H N 0.653 119.763 119.070 0.066 0.000 3.046 57 H HA 0.360 4.916 4.556 -0.000 0.000 0.361 57 H C -0.975 174.673 175.328 0.533 0.000 1.235 57 H CA -0.837 55.401 56.048 0.316 0.000 1.146 57 H CB 1.695 31.733 29.762 0.460 0.000 1.859 57 H HN 0.793 nan 8.280 nan 0.000 0.548 58 N N 0.097 119.202 118.700 0.675 0.000 2.831 58 N HA 0.238 4.978 4.740 -0.000 0.000 0.276 58 N C -1.550 174.180 175.510 0.367 0.000 1.416 58 N CA -0.840 52.563 53.050 0.590 0.000 0.799 58 N CB 1.966 40.710 38.487 0.428 0.000 1.554 58 N HN 0.614 nan 8.380 nan 0.000 0.541 59 W N 0.634 121.960 121.300 0.043 0.000 2.683 59 W HA 0.681 5.341 4.660 -0.000 0.000 0.329 59 W C -1.938 174.597 176.519 0.028 0.000 1.037 59 W CA -0.521 56.750 57.345 -0.123 0.000 1.232 59 W CB 1.241 30.404 29.460 -0.495 0.000 1.390 59 W HN 0.318 nan 8.180 nan 0.000 0.465 60 V N 7.945 127.537 119.914 -0.537 0.000 2.482 60 V HA 0.337 4.457 4.120 -0.000 0.000 0.295 60 V C -0.852 174.758 176.094 -0.807 0.000 1.026 60 V CA -0.939 61.099 62.300 -0.438 0.000 0.856 60 V CB 1.308 33.016 31.823 -0.191 0.000 1.001 60 V HN 0.447 nan 8.190 nan 0.000 0.424 61 L N 7.452 128.160 121.223 -0.858 0.000 2.276 61 L HA 0.736 5.076 4.340 -0.000 0.000 0.286 61 L C -0.073 176.624 176.870 -0.288 0.000 1.061 61 L CA 0.161 54.595 54.840 -0.677 0.000 0.807 61 L CB 1.531 43.160 42.059 -0.717 0.000 1.177 61 L HN 0.617 nan 8.230 nan 0.000 0.429 62 V N 2.305 122.116 119.914 -0.172 0.000 2.769 62 V HA 0.473 4.593 4.120 -0.000 0.000 0.312 62 V C 0.267 176.411 176.094 0.083 0.000 1.058 62 V CA -0.770 61.490 62.300 -0.066 0.000 0.952 62 V CB 1.639 33.396 31.823 -0.111 0.000 1.019 62 V HN 0.895 nan 8.190 nan 0.000 0.445 63 N N 2.358 121.119 118.700 0.101 0.000 3.243 63 N HA 0.471 5.211 4.740 -0.000 0.000 0.310 63 N C 0.287 175.873 175.510 0.127 0.000 1.313 63 N CA 0.680 53.861 53.050 0.219 0.000 1.204 63 N CB -0.288 38.284 38.487 0.142 0.000 1.483 63 N HN 1.214 nan 8.380 nan 0.000 0.553 64 G N -0.739 108.108 108.800 0.078 0.000 2.398 64 G HA2 0.223 4.183 3.960 -0.000 0.000 0.251 64 G HA3 0.223 4.183 3.960 -0.000 0.000 0.251 64 G C -0.538 174.324 174.900 -0.063 0.000 1.277 64 G CA -0.288 44.781 45.100 -0.052 0.000 0.927 64 G HN 0.374 nan 8.290 nan 0.000 0.477 65 G N -1.477 107.287 108.800 -0.061 0.000 3.008 65 G HA2 0.492 4.452 3.960 -0.000 0.000 0.181 65 G HA3 0.492 4.452 3.960 -0.000 0.000 0.181 65 G C 0.410 175.295 174.900 -0.026 0.000 1.309 65 G CA 0.882 45.954 45.100 -0.046 0.000 1.009 65 G HN 0.421 nan 8.290 nan 0.000 0.584 66 D N 0.055 120.465 120.400 0.016 0.000 2.158 66 D HA -0.133 4.507 4.640 -0.000 0.000 0.197 66 D C 1.757 178.092 176.300 0.060 0.000 0.995 66 D CA 1.230 55.282 54.000 0.087 0.000 0.846 66 D CB 0.056 40.919 40.800 0.105 0.000 0.941 66 D HN 0.205 nan 8.370 nan 0.000 0.456 67 D N 0.034 120.447 120.400 0.021 0.000 2.117 67 D HA -0.089 4.551 4.640 -0.000 0.000 0.198 67 D C 2.323 178.615 176.300 -0.014 0.000 0.982 67 D CA 0.342 54.348 54.000 0.010 0.000 0.828 67 D CB -0.138 40.663 40.800 0.001 0.000 0.967 67 D HN 0.060 nan 8.370 nan 0.000 0.464 68 V N 1.314 121.209 119.914 -0.032 0.000 2.358 68 V HA -0.198 3.922 4.120 -0.000 0.000 0.246 68 V C 2.518 178.552 176.094 -0.099 0.000 1.047 68 V CA 1.631 63.901 62.300 -0.050 0.000 1.035 68 V CB -0.752 31.048 31.823 -0.039 0.000 0.658 68 V HN 0.163 nan 8.190 nan 0.000 0.452 69 A N 0.145 122.877 122.820 -0.146 0.000 1.940 69 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 69 A C 2.426 179.808 177.584 -0.337 0.000 1.176 69 A CA 2.231 54.072 52.037 -0.326 0.000 0.631 69 A CB -0.749 17.954 19.000 -0.495 0.000 0.814 69 A HN 0.578 nan 8.150 nan 0.000 0.446 70 A N -0.200 122.548 122.820 -0.120 0.000 1.902 70 A HA 0.167 4.487 4.320 -0.000 0.000 0.217 70 A C 2.529 180.089 177.584 -0.040 0.000 1.181 70 A CA 2.112 54.154 52.037 0.009 0.000 0.623 70 A CB -1.062 17.995 19.000 0.096 0.000 0.818 70 A HN 1.080 nan 8.150 nan 0.000 0.443 71 A N -0.563 122.226 122.820 -0.052 0.000 1.883 71 A HA -0.036 4.284 4.320 -0.000 0.000 0.217 71 A C 2.244 179.779 177.584 -0.083 0.000 1.186 71 A CA 1.911 53.917 52.037 -0.052 0.000 0.624 71 A CB -1.005 17.970 19.000 -0.042 0.000 0.822 71 A HN 0.409 nan 8.150 nan 0.000 0.444 72 V N 0.659 120.501 119.914 -0.120 0.000 2.343 72 V HA -0.249 3.871 4.120 -0.000 0.000 0.247 72 V C 2.421 178.414 176.094 -0.169 0.000 1.051 72 V CA 2.327 64.534 62.300 -0.154 0.000 1.036 72 V CB -1.096 30.618 31.823 -0.181 0.000 0.654 72 V HN 0.750 nan 8.190 nan 0.000 0.451 73 N N 0.047 118.642 118.700 -0.175 0.000 2.120 73 N HA -0.165 4.575 4.740 -0.000 0.000 0.188 73 N C 1.793 177.257 175.510 -0.076 0.000 1.024 73 N CA 2.050 55.020 53.050 -0.134 0.000 0.852 73 N CB -0.257 38.164 38.487 -0.110 0.000 1.003 73 N HN 0.423 nan 8.380 nan 0.000 0.424 74 T N -0.391 114.129 114.554 -0.056 0.000 2.746 74 T HA -0.052 4.298 4.350 -0.000 0.000 0.267 74 T C 1.792 176.462 174.700 -0.049 0.000 1.039 74 T CA 1.304 63.381 62.100 -0.038 0.000 1.142 74 T CB -0.562 68.291 68.868 -0.025 0.000 0.866 74 T HN 0.428 nan 8.240 nan 0.000 0.444 75 A N 1.155 123.933 122.820 -0.070 0.000 1.972 75 A HA 0.189 4.509 4.320 -0.000 0.000 0.219 75 A C 2.557 180.089 177.584 -0.086 0.000 1.169 75 A CA 1.732 53.723 52.037 -0.077 0.000 0.635 75 A CB -0.856 18.086 19.000 -0.096 0.000 0.810 75 A HN 0.506 nan 8.150 nan 0.000 0.446 76 A N -1.066 121.692 122.820 -0.103 0.000 1.897 76 A HA -0.152 4.168 4.320 -0.000 0.000 0.215 76 A C 2.131 179.743 177.584 0.046 0.000 1.181 76 A CA 1.491 53.478 52.037 -0.083 0.000 0.620 76 A CB -0.553 18.373 19.000 -0.123 0.000 0.821 76 A HN 0.595 nan 8.150 nan 0.000 0.443 77 Q N -0.023 119.789 119.800 0.019 0.000 2.197 77 Q HA -0.188 4.152 4.340 -0.000 0.000 0.207 77 Q C 0.346 176.434 176.000 0.147 0.000 0.984 77 Q CA 1.482 57.315 55.803 0.050 0.000 0.869 77 Q CB -0.123 28.592 28.738 -0.039 0.000 0.906 77 Q HN 0.601 nan 8.270 nan 0.000 0.426 78 N N 0.871 119.603 118.700 0.054 0.000 2.327 78 N HA 0.004 4.744 4.740 -0.000 0.000 0.231 78 N C -0.548 174.946 175.510 -0.027 0.000 1.130 78 N CA 0.170 53.233 53.050 0.020 0.000 0.845 78 N CB 0.290 38.772 38.487 -0.008 0.000 1.073 78 N HN 0.126 nan 8.380 nan 0.000 0.496 79 N N 0.111 118.782 118.700 -0.048 0.000 2.610 79 N HA 0.251 4.991 4.740 -0.000 0.000 0.307 79 N C 0.761 176.007 175.510 -0.440 0.000 1.813 79 N CA -0.298 52.652 53.050 -0.167 0.000 0.901 79 N CB 0.301 38.711 38.487 -0.129 0.000 1.354 79 N HN 0.023 nan 8.380 nan 0.000 0.491 80 A N -0.136 122.326 122.820 -0.598 0.000 1.978 80 A HA -0.145 4.175 4.320 -0.000 0.000 0.220 80 A C 1.569 178.776 177.584 -0.629 0.000 1.170 80 A CA 1.482 52.852 52.037 -1.113 0.000 0.636 80 A CB -0.192 18.458 19.000 -0.583 0.000 0.810 80 A HN 0.416 nan 8.150 nan 0.000 0.448 81 D N -0.244 119.953 120.400 -0.337 0.000 2.310 81 D HA 0.023 4.663 4.640 -0.000 0.000 0.212 81 D C 1.384 177.583 176.300 -0.168 0.000 0.965 81 D CA 1.280 55.161 54.000 -0.199 0.000 0.879 81 D CB -0.039 40.688 40.800 -0.121 0.000 0.921 81 D HN 0.477 nan 8.370 nan 0.000 0.510 82 A N -0.002 122.695 122.820 -0.206 0.000 2.594 82 A HA 0.317 4.637 4.320 -0.000 0.000 0.287 82 A C 0.903 178.417 177.584 -0.116 0.000 1.227 82 A CA -0.317 51.653 52.037 -0.111 0.000 0.952 82 A CB -0.143 18.823 19.000 -0.057 0.000 1.161 82 A HN 0.203 nan 8.150 nan 0.000 0.524 83 L N -1.519 119.552 121.223 -0.253 0.000 3.717 83 L HA -0.278 4.062 4.340 -0.000 0.000 0.411 83 L C -0.044 176.828 176.870 0.002 0.000 1.233 83 L CA 0.395 55.147 54.840 -0.147 0.000 0.917 83 L CB -2.195 39.925 42.059 0.101 0.000 1.902 83 L HN 0.580 nan 8.230 nan 0.000 0.894 84 F N -3.121 116.793 119.950 -0.060 0.000 3.018 84 F HA -0.208 4.319 4.527 -0.000 0.000 0.287 84 F C 0.979 176.709 175.800 -0.117 0.000 0.813 84 F CA 0.844 58.768 58.000 -0.128 0.000 1.209 84 F CB -2.117 36.733 39.000 -0.250 0.000 1.321 84 F HN 0.173 nan 8.300 nan 0.000 0.477 85 V N -2.808 117.099 119.914 -0.013 0.000 3.036 85 V HA 0.690 4.810 4.120 -0.000 0.000 0.308 85 V C -1.942 173.913 176.094 -0.398 0.000 1.070 85 V CA -2.500 59.692 62.300 -0.179 0.000 1.056 85 V CB 0.869 32.643 31.823 -0.083 0.000 1.084 85 V HN -0.130 nan 8.190 nan 0.000 0.471 86 P HA 0.270 nan 4.420 nan 0.000 0.268 86 P C -2.639 174.279 177.300 -0.637 0.000 1.204 86 P CA -0.781 61.816 63.100 -0.838 0.000 0.768 86 P CB -0.314 30.578 31.700 -1.345 0.000 0.842 87 P HA 0.099 nan 4.420 nan 0.000 0.268 87 P C -2.340 174.989 177.300 0.048 0.000 1.208 87 P CA -0.941 62.107 63.100 -0.086 0.000 0.777 87 P CB -0.857 30.805 31.700 -0.063 0.000 0.875 88 P HA -0.042 nan 4.420 nan 0.000 0.266 88 P C -0.066 177.353 177.300 0.198 0.000 1.195 88 P CA 0.891 64.172 63.100 0.302 0.000 0.768 88 P CB 0.091 31.901 31.700 0.184 0.000 0.838 89 D N -1.365 119.172 120.400 0.229 0.000 3.028 89 D HA -0.127 4.513 4.640 -0.000 0.000 0.207 89 D C -0.414 175.950 176.300 0.107 0.000 1.100 89 D CA 1.080 55.162 54.000 0.137 0.000 0.995 89 D CB -2.191 38.658 40.800 0.081 0.000 1.108 89 D HN 0.350 nan 8.370 nan 0.000 0.421 90 T N 2.569 117.187 114.554 0.107 0.000 2.866 90 T HA 0.218 4.568 4.350 -0.000 0.000 0.293 90 T C -2.148 172.581 174.700 0.049 0.000 1.005 90 T CA -0.378 61.735 62.100 0.020 0.000 1.162 90 T CB 0.877 69.687 68.868 -0.097 0.000 0.968 90 T HN -0.028 nan 8.240 nan 0.000 0.530 91 P HA 0.155 nan 4.420 nan 0.000 0.268 91 P C 0.372 177.684 177.300 0.020 0.000 1.204 91 P CA -0.009 63.107 63.100 0.026 0.000 0.768 91 P CB 0.158 31.864 31.700 0.011 0.000 0.842 92 N N -0.572 118.150 118.700 0.036 0.000 2.878 92 N HA -0.200 4.540 4.740 -0.000 0.000 0.247 92 N C -0.396 175.132 175.510 0.031 0.000 1.021 92 N CA 0.517 53.587 53.050 0.033 0.000 0.873 92 N CB -1.318 37.176 38.487 0.013 0.000 1.128 92 N HN 0.525 nan 8.380 nan 0.000 0.571 93 A N 0.620 123.480 122.820 0.067 0.000 2.366 93 A HA 0.540 4.860 4.320 -0.000 0.000 0.322 93 A C 1.064 178.747 177.584 0.165 0.000 1.397 93 A CA -0.518 51.591 52.037 0.121 0.000 0.984 93 A CB 0.291 19.396 19.000 0.175 0.000 1.149 93 A HN 0.276 nan 8.150 nan 0.000 0.540 94 L N 1.612 122.855 121.223 0.033 0.000 2.095 94 L HA 0.220 4.560 4.340 -0.000 0.000 0.204 94 L C 1.194 177.982 176.870 -0.137 0.000 1.080 94 L CA 1.336 56.147 54.840 -0.048 0.000 0.759 94 L CB -0.231 41.755 42.059 -0.123 0.000 0.914 94 L HN 0.758 nan 8.230 nan 0.000 0.439 95 A N -0.965 121.747 122.820 -0.179 0.000 2.594 95 A HA 0.539 4.859 4.320 -0.000 0.000 0.296 95 A C -2.344 175.235 177.584 -0.010 0.000 1.061 95 A CA -0.460 51.405 52.037 -0.288 0.000 0.689 95 A CB 0.669 19.226 19.000 -0.739 0.000 1.280 95 A HN 0.248 nan 8.150 nan 0.000 0.406 96 W N 0.421 121.696 121.300 -0.043 0.000 3.296 96 W HA 0.687 5.347 4.660 -0.000 0.000 0.314 96 W C -0.090 176.518 176.519 0.148 0.000 1.238 96 W CA -0.205 57.170 57.345 0.050 0.000 1.193 96 W CB 0.321 29.781 29.460 0.000 0.000 1.383 96 W HN 1.046 nan 8.180 nan 0.000 0.545 97 T N 0.196 115.035 114.554 0.475 0.000 2.847 97 T HA 0.697 5.047 4.350 -0.000 0.000 0.279 97 T C 0.629 175.609 174.700 0.467 0.000 0.984 97 T CA -0.095 62.233 62.100 0.380 0.000 0.988 97 T CB 0.887 70.007 68.868 0.420 0.000 1.040 97 T HN 1.152 nan 8.240 nan 0.000 0.528 98 A N 1.228 124.257 122.820 0.347 0.000 2.409 98 A HA 0.500 4.820 4.320 -0.000 0.000 0.246 98 A C 0.390 178.174 177.584 0.334 0.000 1.099 98 A CA -0.599 51.632 52.037 0.324 0.000 0.789 98 A CB -0.410 18.722 19.000 0.220 0.000 1.053 98 A HN 0.918 nan 8.150 nan 0.000 0.503 99 M N 0.937 120.708 119.600 0.285 0.000 2.146 99 M HA 0.448 4.928 4.480 -0.000 0.000 0.352 99 M C -1.110 175.326 176.300 0.226 0.000 1.343 99 M CA 0.235 55.709 55.300 0.292 0.000 1.115 99 M CB -0.380 32.394 32.600 0.290 0.000 1.657 99 M HN 0.422 nan 8.290 nan 0.000 0.471 100 L N 5.266 126.623 121.223 0.223 0.000 2.322 100 L HA 0.515 4.855 4.340 -0.000 0.000 0.281 100 L C 0.139 177.034 176.870 0.043 0.000 1.014 100 L CA -0.992 53.923 54.840 0.125 0.000 0.815 100 L CB 1.334 43.455 42.059 0.104 0.000 1.247 100 L HN 0.626 nan 8.230 nan 0.000 0.421 101 N N 1.446 120.154 118.700 0.013 0.000 2.415 101 N HA 0.217 4.957 4.740 -0.000 0.000 0.248 101 N C 0.089 175.569 175.510 -0.050 0.000 1.271 101 N CA -0.227 52.803 53.050 -0.033 0.000 0.913 101 N CB 0.986 39.464 38.487 -0.015 0.000 1.129 101 N HN 0.736 nan 8.380 nan 0.000 0.444 102 A N 0.244 123.020 122.820 -0.074 0.000 2.566 102 A HA 0.375 4.695 4.320 -0.000 0.000 0.245 102 A C 1.381 178.939 177.584 -0.044 0.000 1.056 102 A CA 0.779 52.779 52.037 -0.061 0.000 0.757 102 A CB -0.888 18.075 19.000 -0.062 0.000 0.979 102 A HN 0.977 nan 8.150 nan 0.000 0.508 103 G N 1.715 110.487 108.800 -0.047 0.000 2.175 103 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.244 103 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.244 103 G C 0.025 174.901 174.900 -0.039 0.000 0.982 103 G CA 0.469 45.546 45.100 -0.039 0.000 0.641 103 G HN 0.854 nan 8.290 nan 0.000 0.527 104 E N -0.031 120.141 120.200 -0.047 0.000 2.232 104 E HA 0.726 5.076 4.350 -0.000 0.000 0.265 104 E C -0.569 175.994 176.600 -0.062 0.000 1.001 104 E CA -0.415 55.965 56.400 -0.034 0.000 0.870 104 E CB 1.653 31.350 29.700 -0.006 0.000 1.175 104 E HN 0.142 nan 8.360 nan 0.000 0.407 105 S N -0.496 115.186 115.700 -0.030 0.000 2.540 105 S HA 0.766 5.236 4.470 -0.000 0.000 0.275 105 S C -0.787 173.831 174.600 0.030 0.000 1.123 105 S CA -0.823 57.357 58.200 -0.034 0.000 0.907 105 S CB 2.028 65.209 63.200 -0.031 0.000 1.081 105 S HN 0.634 nan 8.310 nan 0.000 0.476 106 G N 0.782 109.630 108.800 0.080 0.000 2.718 106 G HA2 0.644 4.604 3.960 -0.000 0.000 0.295 106 G HA3 0.644 4.604 3.960 -0.000 0.000 0.295 106 G C -1.358 173.626 174.900 0.139 0.000 1.421 106 G CA -0.475 44.697 45.100 0.121 0.000 0.902 106 G HN 0.615 nan 8.290 nan 0.000 0.501 107 S N -1.438 114.322 115.700 0.101 0.000 2.671 107 S HA 0.838 5.308 4.470 -0.000 0.000 0.299 107 S C -1.096 173.553 174.600 0.081 0.000 1.116 107 S CA -0.776 57.468 58.200 0.074 0.000 0.912 107 S CB 2.069 65.288 63.200 0.031 0.000 1.130 107 S HN 1.242 nan 8.310 nan 0.000 0.501 108 V N 1.519 121.480 119.914 0.079 0.000 2.733 108 V HA 0.641 4.761 4.120 -0.000 0.000 0.306 108 V C -1.305 174.896 176.094 0.178 0.000 1.084 108 V CA -0.159 62.202 62.300 0.101 0.000 0.905 108 V CB 2.136 34.022 31.823 0.104 0.000 1.010 108 V HN 0.926 nan 8.190 nan 0.000 0.424 109 T N 8.068 122.705 114.554 0.138 0.000 2.779 109 T HA 0.797 5.146 4.350 -0.000 0.000 0.280 109 T C -0.857 173.953 174.700 0.184 0.000 0.987 109 T CA -0.097 62.066 62.100 0.105 0.000 0.966 109 T CB 0.693 69.564 68.868 0.005 0.000 0.933 109 T HN 0.808 nan 8.240 nan 0.000 0.442 110 F N 0.015 119.934 119.950 -0.052 0.000 2.686 110 F HA 0.682 5.209 4.527 -0.000 0.000 0.311 110 F C -0.768 175.006 175.800 -0.044 0.000 1.128 110 F CA -1.765 56.207 58.000 -0.047 0.000 0.946 110 F CB 1.423 40.406 39.000 -0.029 0.000 1.336 110 F HN 0.376 nan 8.300 nan 0.000 0.457 111 R N 1.994 122.504 120.500 0.016 0.000 2.234 111 R HA 0.411 4.751 4.340 -0.000 0.000 0.324 111 R C -0.308 175.997 176.300 0.009 0.000 1.054 111 R CA -0.117 55.933 56.100 -0.083 0.000 0.912 111 R CB 0.771 31.060 30.300 -0.017 0.000 1.030 111 R HN 0.988 nan 8.270 nan 0.000 0.455 112 T N 3.526 117.996 114.554 -0.141 0.000 2.937 112 T HA 0.142 4.492 4.350 -0.000 0.000 0.316 112 T C -1.870 172.834 174.700 0.006 0.000 1.079 112 T CA -1.131 60.973 62.100 0.006 0.000 1.131 112 T CB 0.715 69.545 68.868 -0.063 0.000 1.000 112 T HN 0.470 nan 8.240 nan 0.000 0.549 113 P HA 0.386 nan 4.420 nan 0.000 0.307 113 P C -0.155 177.156 177.300 0.018 0.000 1.306 113 P CA -0.613 62.452 63.100 -0.057 0.000 0.742 113 P CB 0.394 31.947 31.700 -0.245 0.000 1.349 114 A N -0.276 122.607 122.820 0.106 0.000 2.386 114 A HA 0.390 4.710 4.320 -0.000 0.000 0.246 114 A C -2.056 175.650 177.584 0.204 0.000 1.089 114 A CA -1.123 50.993 52.037 0.131 0.000 0.790 114 A CB -1.865 17.209 19.000 0.125 0.000 1.042 114 A HN 0.390 nan 8.150 nan 0.000 0.497 115 P HA 0.370 nan 4.420 nan 0.000 0.265 115 P C 0.482 177.897 177.300 0.193 0.000 1.187 115 P CA 1.471 64.665 63.100 0.158 0.000 0.766 115 P CB 0.512 32.266 31.700 0.090 0.000 0.820 116 G N 0.699 109.623 108.800 0.207 0.000 2.356 116 G HA2 0.286 4.246 3.960 -0.000 0.000 0.288 116 G HA3 0.286 4.246 3.960 -0.000 0.000 0.288 116 G C -1.594 173.332 174.900 0.043 0.000 1.302 116 G CA -0.581 44.551 45.100 0.052 0.000 0.887 116 G HN 0.416 nan 8.290 nan 0.000 0.521 117 T N 0.618 115.019 114.554 -0.253 0.000 2.807 117 T HA 0.712 5.062 4.350 -0.000 0.000 0.279 117 T C -1.525 172.934 174.700 -0.401 0.000 0.993 117 T CA -0.047 61.974 62.100 -0.132 0.000 0.970 117 T CB 1.012 69.835 68.868 -0.076 0.000 0.950 117 T HN 0.455 nan 8.240 nan 0.000 0.441 118 Y N 1.327 121.650 120.300 0.039 0.000 2.492 118 Y HA 0.538 5.088 4.550 -0.000 0.000 0.346 118 Y C -0.217 175.677 175.900 -0.010 0.000 0.997 118 Y CA -1.233 56.877 58.100 0.016 0.000 1.025 118 Y CB 1.243 39.726 38.460 0.038 0.000 1.263 118 Y HN 0.414 nan 8.280 nan 0.000 0.454 119 L N 3.876 125.134 121.223 0.058 0.000 2.350 119 L HA 0.364 4.704 4.340 -0.000 0.000 0.275 119 L C -0.918 175.876 176.870 -0.127 0.000 1.099 119 L CA -0.884 53.905 54.840 -0.086 0.000 0.808 119 L CB 0.617 42.609 42.059 -0.111 0.000 1.149 119 L HN 0.683 nan 8.230 nan 0.000 0.442 120 Y N 2.487 122.663 120.300 -0.207 0.000 2.393 120 Y HA 0.807 5.356 4.550 -0.000 0.000 0.341 120 Y C -0.421 175.288 175.900 -0.319 0.000 0.988 120 Y CA -1.444 56.348 58.100 -0.513 0.000 1.078 120 Y CB 0.869 38.800 38.460 -0.881 0.000 1.203 120 Y HN 0.442 nan 8.280 nan 0.000 0.453 121 I N 0.443 120.908 120.570 -0.175 0.000 3.174 121 I HA 0.780 4.950 4.170 -0.000 0.000 0.313 121 I C -1.266 174.982 176.117 0.219 0.000 1.155 121 I CA -1.157 60.196 61.300 0.087 0.000 0.977 121 I CB 2.227 40.127 38.000 -0.166 0.000 1.248 121 I HN 0.834 nan 8.210 nan 0.000 0.453 122 C N 2.296 121.779 119.300 0.305 0.000 2.319 122 C HA 0.603 5.063 4.460 -0.000 0.000 0.335 122 C C 1.534 176.632 174.990 0.181 0.000 1.274 122 C CA 0.469 59.646 59.018 0.266 0.000 1.806 122 C CB 0.717 28.610 27.740 0.254 0.000 2.329 122 C HN 0.962 nan 8.230 nan 0.000 0.524 123 T N 2.045 116.672 114.554 0.121 0.000 3.069 123 T HA 0.178 4.528 4.350 -0.000 0.000 0.252 123 T C 0.249 174.947 174.700 -0.002 0.000 1.053 123 T CA -0.209 61.908 62.100 0.028 0.000 0.964 123 T CB -0.354 68.478 68.868 -0.061 0.000 1.005 123 T HN 0.614 nan 8.240 nan 0.000 0.532 124 F N 4.096 123.986 119.950 -0.100 0.000 2.608 124 F HA 0.295 4.822 4.527 -0.000 0.000 0.380 124 F C -2.173 173.343 175.800 -0.472 0.000 1.083 124 F CA -2.343 55.456 58.000 -0.334 0.000 1.266 124 F CB 0.360 39.054 39.000 -0.509 0.000 1.076 124 F HN -0.006 nan 8.300 nan 0.000 0.574 125 P HA 0.051 nan 4.420 nan 0.000 0.259 125 P C 0.512 177.647 177.300 -0.276 0.000 1.163 125 P CA 1.690 64.345 63.100 -0.742 0.000 0.760 125 P CB 0.082 31.110 31.700 -1.119 0.000 0.762 126 G N 2.070 110.821 108.800 -0.082 0.000 2.245 126 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.264 126 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.264 126 G C 1.083 176.126 174.900 0.239 0.000 0.985 126 G CA 0.515 45.658 45.100 0.072 0.000 0.625 126 G HN 0.684 nan 8.290 nan 0.000 0.536 127 H N -1.833 117.299 119.070 0.103 0.000 2.363 127 H HA -0.035 4.521 4.556 -0.000 0.000 0.301 127 H C 2.235 177.626 175.328 0.106 0.000 1.074 127 H CA 1.226 57.349 56.048 0.124 0.000 1.354 127 H CB -0.013 29.872 29.762 0.205 0.000 1.397 127 H HN 0.471 nan 8.280 nan 0.000 0.516 128 Y N 2.083 122.464 120.300 0.136 0.000 2.128 128 Y HA -0.236 4.314 4.550 -0.000 0.000 0.284 128 Y C 2.224 178.142 175.900 0.030 0.000 1.154 128 Y CA 1.217 59.352 58.100 0.059 0.000 1.149 128 Y CB -0.701 37.773 38.460 0.024 0.000 0.976 128 Y HN 0.070 nan 8.280 nan 0.000 0.505 129 L N -0.201 120.906 121.223 -0.193 0.000 2.131 129 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 129 L C 2.511 179.276 176.870 -0.176 0.000 1.092 129 L CA 1.216 55.891 54.840 -0.275 0.000 0.759 129 L CB -1.055 40.927 42.059 -0.127 0.000 0.903 129 L HN 0.366 nan 8.230 nan 0.000 0.435 130 A N -0.458 122.317 122.820 -0.075 0.000 2.235 130 A HA 0.249 4.569 4.320 -0.000 0.000 0.208 130 A C 1.652 179.190 177.584 -0.078 0.000 1.172 130 A CA 0.870 52.869 52.037 -0.063 0.000 0.786 130 A CB -0.364 18.613 19.000 -0.038 0.000 0.804 130 A HN 0.558 nan 8.150 nan 0.000 0.479 131 G N -1.728 107.012 108.800 -0.100 0.000 2.138 131 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.193 131 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.193 131 G C 0.191 175.093 174.900 0.004 0.000 0.998 131 G CA 0.142 45.200 45.100 -0.070 0.000 0.668 131 G HN 0.574 nan 8.290 nan 0.000 0.516 132 M N 1.491 121.112 119.600 0.035 0.000 2.775 132 M HA 0.468 4.948 4.480 -0.000 0.000 0.313 132 M C 0.452 176.882 176.300 0.216 0.000 1.429 132 M CA 0.103 55.405 55.300 0.003 0.000 1.494 132 M CB -0.337 32.194 32.600 -0.116 0.000 1.274 132 M HN 0.400 nan 8.290 nan 0.000 0.491 133 K N 2.342 122.907 120.400 0.275 0.000 2.578 133 K HA 0.941 5.261 4.320 -0.000 0.000 0.287 133 K C -1.217 175.391 176.600 0.013 0.000 1.010 133 K CA -1.156 55.268 56.287 0.228 0.000 0.889 133 K CB 1.581 34.189 32.500 0.179 0.000 1.514 133 K HN 0.454 nan 8.250 nan 0.000 0.424 134 G N -0.051 108.397 108.800 -0.587 0.000 2.649 134 G HA2 0.518 4.478 3.960 -0.000 0.000 0.290 134 G HA3 0.518 4.478 3.960 -0.000 0.000 0.290 134 G C -1.657 172.664 174.900 -0.965 0.000 1.426 134 G CA -0.647 43.968 45.100 -0.808 0.000 0.794 134 G HN 0.421 nan 8.290 nan 0.000 0.483 135 T N 0.760 115.086 114.554 -0.380 0.000 2.779 135 T HA 0.477 4.827 4.350 -0.000 0.000 0.280 135 T C -0.666 174.168 174.700 0.223 0.000 0.987 135 T CA -0.248 61.799 62.100 -0.087 0.000 0.966 135 T CB 1.376 70.237 68.868 -0.010 0.000 0.933 135 T HN 0.548 nan 8.240 nan 0.000 0.442 136 L N 4.089 125.518 121.223 0.343 0.000 2.264 136 L HA 0.543 4.883 4.340 -0.000 0.000 0.289 136 L C -0.103 176.948 176.870 0.302 0.000 1.044 136 L CA 0.155 55.232 54.840 0.396 0.000 0.807 136 L CB 1.003 43.326 42.059 0.440 0.000 1.192 136 L HN 0.521 nan 8.230 nan 0.000 0.425 137 T N 5.063 119.753 114.554 0.227 0.000 2.733 137 T HA 0.449 4.799 4.350 -0.000 0.000 0.294 137 T C -0.309 174.503 174.700 0.186 0.000 0.956 137 T CA -0.313 61.901 62.100 0.190 0.000 0.987 137 T CB 0.892 69.834 68.868 0.124 0.000 0.920 137 T HN 0.381 nan 8.240 nan 0.000 0.470 138 V N 5.146 125.199 119.914 0.233 0.000 2.383 138 V HA 0.433 4.553 4.120 -0.000 0.000 0.275 138 V C 0.999 177.173 176.094 0.133 0.000 1.036 138 V CA -0.799 61.606 62.300 0.174 0.000 0.889 138 V CB 1.087 33.028 31.823 0.197 0.000 0.985 138 V HN 1.067 nan 8.190 nan 0.000 0.459 139 T N 4.277 118.882 114.554 0.085 0.000 2.897 139 T HA 0.627 4.977 4.350 -0.000 0.000 0.278 139 T C -2.470 172.260 174.700 0.050 0.000 0.981 139 T CA -2.036 60.102 62.100 0.062 0.000 0.973 139 T CB 1.737 70.632 68.868 0.046 0.000 1.092 139 T HN 0.401 nan 8.240 nan 0.000 0.543 140 P HA 0.000 nan 4.420 nan 0.000 0.216 140 P CA 0.000 63.118 63.100 0.030 0.000 0.800 140 P CB 0.000 31.715 31.700 0.025 0.000 0.726