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 1pyo_1_A DATA FIRST_RESID 9 DATA SEQUENCE LQVKPCTPEF YQTHFQLAYR LQSRPRGLAL VLSNVHFTGE KELEFRSGGD DATA SEQUENCE VDHSTLVTLF KLLGYDVHVL CDQTAQEMQE KLQNFAQLPA HRVTDSCIVA DATA SEQUENCE LLSHGVEGAI YGVDGKLLQL QEVFQLFDNA NCPSLQNKPK MFFIQACRGD DATA SEQUENCE ETDRGVDQQ 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 9 L HA 0.000 nan 4.340 nan 0.000 0.249 9 L C 0.000 176.849 176.870 -0.036 0.000 1.165 9 L CA 0.000 54.814 54.840 -0.044 0.000 0.813 9 L CB 0.000 42.022 42.059 -0.061 0.000 0.961 10 Q N 3.407 123.187 119.800 -0.032 0.000 2.359 10 Q HA 0.671 5.011 4.340 -0.000 0.000 0.274 10 Q C -1.308 174.678 176.000 -0.024 0.000 1.074 10 Q CA -0.647 55.142 55.803 -0.024 0.000 0.810 10 Q CB 3.128 31.855 28.738 -0.020 0.000 1.342 10 Q HN 0.424 nan 8.270 nan 0.000 0.427 11 V N 2.338 122.242 119.914 -0.016 0.000 2.350 11 V HA 0.232 4.352 4.120 -0.000 0.000 0.276 11 V C 0.212 176.296 176.094 -0.015 0.000 1.028 11 V CA -0.763 61.529 62.300 -0.013 0.000 0.860 11 V CB 1.274 33.101 31.823 0.006 0.000 0.990 11 V HN 0.532 nan 8.190 nan 0.000 0.453 12 K N 8.055 128.440 120.400 -0.026 0.000 2.412 12 K HA 0.282 4.602 4.320 -0.000 0.000 0.281 12 K C -1.964 174.616 176.600 -0.035 0.000 1.027 12 K CA -0.859 55.409 56.287 -0.031 0.000 0.989 12 K CB 0.477 32.951 32.500 -0.043 0.000 0.935 12 K HN 0.492 nan 8.250 nan 0.000 0.475 13 P HA 0.137 nan 4.420 nan 0.000 0.281 13 P C -0.416 176.860 177.300 -0.039 0.000 1.249 13 P CA -0.766 62.321 63.100 -0.022 0.000 0.810 13 P CB 0.868 32.562 31.700 -0.009 0.000 1.008 14 C N 2.195 121.475 119.300 -0.033 0.000 2.520 14 C HA 0.569 5.029 4.460 -0.000 0.000 0.376 14 C C 0.953 175.973 174.990 0.050 0.000 1.268 14 C CA 0.091 59.079 59.018 -0.050 0.000 2.414 14 C CB -0.026 27.704 27.740 -0.018 0.000 2.521 14 C HN 0.794 nan 8.230 nan 0.000 0.618 15 T N 1.493 116.114 114.554 0.111 0.000 2.918 15 T HA 0.461 4.811 4.350 -0.000 0.000 0.283 15 T C -1.927 172.901 174.700 0.214 0.000 1.001 15 T CA -1.210 60.975 62.100 0.142 0.000 1.041 15 T CB 1.118 70.073 68.868 0.146 0.000 1.028 15 T HN 0.573 nan 8.240 nan 0.000 0.511 16 P HA -0.045 nan 4.420 nan 0.000 0.216 16 P C 1.210 178.653 177.300 0.239 0.000 1.150 16 P CA 0.953 64.159 63.100 0.177 0.000 0.837 16 P CB 0.079 31.841 31.700 0.103 0.000 0.786 17 E N -1.514 118.806 120.200 0.201 0.000 2.077 17 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 17 E C 1.720 178.459 176.600 0.232 0.000 0.989 17 E CA 0.947 57.459 56.400 0.186 0.000 0.800 17 E CB -1.121 28.669 29.700 0.150 0.000 0.746 17 E HN 0.223 nan 8.360 nan 0.000 0.452 18 F N -0.118 119.934 119.950 0.171 0.000 2.102 18 F HA -0.260 4.267 4.527 -0.000 0.000 0.298 18 F C 2.216 178.182 175.800 0.276 0.000 1.105 18 F CA 1.508 59.626 58.000 0.196 0.000 1.239 18 F CB -0.371 38.671 39.000 0.069 0.000 0.991 18 F HN 0.095 nan 8.300 nan 0.000 0.474 19 Y N 1.109 121.597 120.300 0.315 0.000 2.097 19 Y HA -0.289 4.261 4.550 -0.000 0.000 0.282 19 Y C 2.512 178.574 175.900 0.271 0.000 1.152 19 Y CA 2.135 60.391 58.100 0.261 0.000 1.136 19 Y CB -0.736 37.832 38.460 0.179 0.000 0.975 19 Y HN 0.082 nan 8.280 nan 0.000 0.498 20 Q N -0.434 119.485 119.800 0.198 0.000 2.181 20 Q HA -0.155 4.185 4.340 -0.000 0.000 0.205 20 Q C 2.159 178.206 176.000 0.078 0.000 0.980 20 Q CA 2.190 58.105 55.803 0.187 0.000 0.862 20 Q CB -0.971 27.880 28.738 0.188 0.000 0.905 20 Q HN 0.721 nan 8.270 nan 0.000 0.429 21 T N -4.081 110.448 114.554 -0.041 0.000 3.107 21 T HA 0.047 4.397 4.350 -0.000 0.000 0.249 21 T C 0.856 175.245 174.700 -0.517 0.000 1.096 21 T CA 0.575 62.530 62.100 -0.241 0.000 1.012 21 T CB -0.021 68.695 68.868 -0.254 0.000 0.977 21 T HN 0.267 nan 8.240 nan 0.000 0.527 22 H N -0.695 118.142 119.070 -0.388 0.000 3.255 22 H HA 0.315 4.871 4.556 -0.000 0.000 0.256 22 H C 1.225 176.378 175.328 -0.290 0.000 1.049 22 H CA -0.265 55.550 56.048 -0.387 0.000 1.202 22 H CB 0.031 29.461 29.762 -0.554 0.000 1.497 22 H HN 0.452 nan 8.280 nan 0.000 0.503 23 F N 1.296 121.027 119.950 -0.365 0.000 2.293 23 F HA -0.083 4.444 4.527 0.000 0.000 0.300 23 F C 1.694 177.380 175.800 -0.189 0.000 1.086 23 F CA 1.015 58.799 58.000 -0.360 0.000 1.375 23 F CB -0.320 38.174 39.000 -0.843 0.000 1.045 23 F HN -0.019 nan 8.300 nan 0.000 0.516 24 Q N 0.880 119.992 119.800 -1.148 0.000 2.170 24 Q HA -0.010 4.330 4.340 -0.000 0.000 0.203 24 Q C 1.640 177.409 176.000 -0.386 0.000 0.976 24 Q CA 1.459 56.752 55.803 -0.851 0.000 0.858 24 Q CB -0.185 28.056 28.738 -0.828 0.000 0.907 24 Q HN 0.538 nan 8.270 nan 0.000 0.433 25 L N -0.249 120.795 121.223 -0.298 0.000 2.741 25 L HA 0.384 4.724 4.340 -0.000 0.000 0.237 25 L C 0.159 176.949 176.870 -0.134 0.000 1.178 25 L CA -0.614 54.109 54.840 -0.195 0.000 0.973 25 L CB 0.394 42.346 42.059 -0.179 0.000 1.255 25 L HN -0.001 nan 8.230 nan 0.000 0.498 26 A N -1.624 121.141 122.820 -0.091 0.000 2.387 26 A HA 0.636 4.956 4.320 -0.000 0.000 0.303 26 A C -1.197 176.399 177.584 0.020 0.000 1.145 26 A CA -0.492 51.540 52.037 -0.009 0.000 0.801 26 A CB 0.581 19.647 19.000 0.110 0.000 1.342 26 A HN 0.050 nan 8.150 nan 0.000 0.440 27 Y N 0.681 121.026 120.300 0.075 0.000 2.683 27 Y HA 0.152 4.702 4.550 -0.000 0.000 0.340 27 Y C 1.447 177.418 175.900 0.119 0.000 1.245 27 Y CA 1.041 59.190 58.100 0.082 0.000 1.485 27 Y CB 0.420 38.926 38.460 0.078 0.000 1.328 27 Y HN 0.712 nan 8.280 nan 0.000 0.603 28 R N 3.803 124.483 120.500 0.300 0.000 2.502 28 R HA 0.196 4.536 4.340 -0.000 0.000 0.292 28 R C -1.249 175.186 176.300 0.226 0.000 0.998 28 R CA 0.264 56.513 56.100 0.247 0.000 1.056 28 R CB -0.263 30.152 30.300 0.192 0.000 0.939 28 R HN 0.827 nan 8.270 nan 0.000 0.411 29 L N 5.079 126.439 121.223 0.228 0.000 2.440 29 L HA 0.161 4.501 4.340 -0.000 0.000 0.261 29 L C -0.634 176.316 176.870 0.134 0.000 1.382 29 L CA -0.074 54.866 54.840 0.167 0.000 0.871 29 L CB 1.292 43.466 42.059 0.191 0.000 1.052 29 L HN 0.794 nan 8.230 nan 0.000 0.509 30 Q N -0.354 119.488 119.800 0.071 0.000 2.081 30 Q HA 0.177 4.516 4.340 -0.000 0.000 0.220 30 Q C 0.652 176.626 176.000 -0.042 0.000 0.775 30 Q CA 0.044 55.844 55.803 -0.005 0.000 0.983 30 Q CB 1.545 30.264 28.738 -0.032 0.000 1.188 30 Q HN 0.645 nan 8.270 nan 0.000 0.458 31 S N 1.100 116.781 115.700 -0.032 0.000 2.576 31 S HA 0.368 4.838 4.470 -0.000 0.000 0.272 31 S C 0.248 174.797 174.600 -0.085 0.000 1.352 31 S CA -0.207 57.962 58.200 -0.052 0.000 1.021 31 S CB 1.115 64.290 63.200 -0.042 0.000 0.887 31 S HN 0.010 nan 8.310 nan 0.000 0.542 32 R N 2.446 122.900 120.500 -0.077 0.000 2.435 32 R HA 0.477 4.817 4.340 -0.000 0.000 0.308 32 R C -2.411 173.847 176.300 -0.071 0.000 0.975 32 R CA -1.713 54.337 56.100 -0.084 0.000 0.867 32 R CB 1.064 31.324 30.300 -0.066 0.000 1.171 32 R HN 0.711 nan 8.270 nan 0.000 0.470 33 P HA 0.259 nan 4.420 nan 0.000 0.272 33 P C 0.422 177.588 177.300 -0.223 0.000 1.240 33 P CA -0.582 62.433 63.100 -0.141 0.000 0.791 33 P CB 1.283 32.921 31.700 -0.103 0.000 0.978 34 R N -0.153 120.099 120.500 -0.414 0.000 2.193 34 R HA 0.117 4.457 4.340 -0.000 0.000 0.229 34 R C 1.254 177.264 176.300 -0.484 0.000 1.110 34 R CA 1.170 56.959 56.100 -0.518 0.000 0.988 34 R CB -0.849 28.933 30.300 -0.863 0.000 0.871 34 R HN 0.845 nan 8.270 nan 0.000 0.458 35 G N -1.063 107.446 108.800 -0.485 0.000 2.313 35 G HA2 0.230 4.190 3.960 -0.000 0.000 0.296 35 G HA3 0.230 4.190 3.960 -0.000 0.000 0.296 35 G C -1.492 173.491 174.900 0.138 0.000 1.356 35 G CA -0.970 44.095 45.100 -0.059 0.000 0.833 35 G HN -0.015 nan 8.290 nan 0.000 0.552 36 L N 0.242 121.603 121.223 0.231 0.000 2.357 36 L HA 0.744 5.084 4.340 -0.000 0.000 0.273 36 L C 0.635 177.788 176.870 0.472 0.000 1.080 36 L CA -0.754 54.264 54.840 0.297 0.000 0.803 36 L CB 1.591 43.666 42.059 0.028 0.000 1.174 36 L HN 0.901 nan 8.230 nan 0.000 0.443 37 A N 2.920 125.991 122.820 0.419 0.000 2.414 37 A HA 0.751 5.071 4.320 -0.000 0.000 0.306 37 A C -1.427 176.196 177.584 0.065 0.000 1.054 37 A CA -0.454 51.657 52.037 0.124 0.000 0.724 37 A CB 1.842 20.761 19.000 -0.135 0.000 1.267 37 A HN 0.519 nan 8.150 nan 0.000 0.418 38 L N 2.649 123.718 121.223 -0.257 0.000 2.362 38 L HA 0.756 5.096 4.340 -0.000 0.000 0.275 38 L C -1.293 175.499 176.870 -0.130 0.000 0.998 38 L CA -0.350 54.255 54.840 -0.393 0.000 0.820 38 L CB 2.023 43.420 42.059 -1.103 0.000 1.270 38 L HN 0.406 nan 8.230 nan 0.000 0.415 39 V N 6.639 126.557 119.914 0.006 0.000 2.350 39 V HA 0.430 4.550 4.120 -0.000 0.000 0.285 39 V C -0.376 175.792 176.094 0.122 0.000 1.014 39 V CA -0.443 61.901 62.300 0.072 0.000 0.831 39 V CB 1.425 33.239 31.823 -0.015 0.000 1.000 39 V HN 0.699 nan 8.190 nan 0.000 0.433 40 L N 4.645 125.932 121.223 0.107 0.000 2.294 40 L HA 0.635 4.975 4.340 -0.000 0.000 0.283 40 L C -0.197 176.748 176.870 0.126 0.000 1.015 40 L CA 0.233 55.137 54.840 0.106 0.000 0.831 40 L CB 1.467 43.557 42.059 0.052 0.000 1.217 40 L HN 0.640 nan 8.230 nan 0.000 0.420 41 S N 3.686 119.461 115.700 0.125 0.000 2.552 41 S HA 0.525 4.995 4.470 -0.000 0.000 0.314 41 S C -0.814 173.767 174.600 -0.032 0.000 1.099 41 S CA -0.744 57.501 58.200 0.074 0.000 1.070 41 S CB 1.218 64.480 63.200 0.103 0.000 0.998 41 S HN 0.552 nan 8.310 nan 0.000 0.474 42 N N 1.982 120.667 118.700 -0.026 0.000 2.417 42 N HA 0.439 5.179 4.740 -0.000 0.000 0.274 42 N C 0.166 175.589 175.510 -0.145 0.000 0.987 42 N CA -0.418 52.533 53.050 -0.165 0.000 0.912 42 N CB 1.780 40.178 38.487 -0.148 0.000 1.177 42 N HN 0.311 nan 8.380 nan 0.000 0.490 43 V N 1.420 121.165 119.914 -0.283 0.000 3.371 43 V HA 0.126 4.246 4.120 -0.000 0.000 0.246 43 V C -0.394 175.592 176.094 -0.181 0.000 1.303 43 V CA 0.508 62.673 62.300 -0.226 0.000 1.156 43 V CB -0.091 31.497 31.823 -0.392 0.000 0.929 43 V HN 0.587 nan 8.190 nan 0.000 0.459 44 H N -1.010 118.032 119.070 -0.047 0.000 2.504 44 H HA 0.620 5.176 4.556 -0.000 0.000 0.322 44 H C -0.517 174.697 175.328 -0.190 0.000 1.055 44 H CA -0.367 55.732 56.048 0.084 0.000 1.231 44 H CB 1.086 30.865 29.762 0.029 0.000 1.417 44 H HN 0.097 nan 8.280 nan 0.000 0.472 45 F N -0.125 119.947 119.950 0.203 0.000 3.103 45 F HA 0.467 4.994 4.527 -0.000 0.000 0.165 45 F C 0.423 176.268 175.800 0.076 0.000 1.556 45 F CA -0.704 57.370 58.000 0.122 0.000 0.907 45 F CB 0.112 39.170 39.000 0.097 0.000 1.988 45 F HN 0.392 nan 8.300 nan 0.000 0.364 46 T N 0.010 114.751 114.554 0.310 0.000 1.616 46 T HA 0.177 4.527 4.350 -0.000 0.000 0.650 46 T C 0.048 174.805 174.700 0.096 0.000 0.943 46 T CA 0.433 62.615 62.100 0.136 0.000 3.446 46 T CB -1.248 67.680 68.868 0.100 0.000 2.003 46 T HN 1.141 nan 8.240 nan 0.000 0.436 47 G N 2.370 111.203 108.800 0.055 0.000 2.472 47 G HA2 0.332 4.292 3.960 -0.000 0.000 0.212 47 G HA3 0.332 4.292 3.960 -0.000 0.000 0.212 47 G C 0.521 175.426 174.900 0.009 0.000 1.484 47 G CA 0.420 45.546 45.100 0.044 0.000 0.542 47 G HN 0.759 nan 8.290 nan 0.000 1.118 48 E N -0.057 120.121 120.200 -0.036 0.000 2.630 48 E HA 0.309 4.659 4.350 -0.000 0.000 0.218 48 E C 1.308 177.860 176.600 -0.081 0.000 0.977 48 E CA 0.154 56.521 56.400 -0.055 0.000 1.038 48 E CB 0.615 30.269 29.700 -0.077 0.000 1.051 48 E HN 0.024 nan 8.360 nan 0.000 0.487 49 K N 1.039 121.397 120.400 -0.069 0.000 3.507 49 K HA -0.257 4.063 4.320 -0.000 0.000 0.306 49 K C 0.718 177.243 176.600 -0.126 0.000 1.228 49 K CA 1.996 58.244 56.287 -0.065 0.000 1.016 49 K CB -1.333 31.148 32.500 -0.031 0.000 1.305 49 K HN 0.362 nan 8.250 nan 0.000 0.417 50 E N 0.097 120.185 120.200 -0.187 0.000 2.516 50 E HA -0.005 4.345 4.350 -0.000 0.000 0.199 50 E C 0.200 176.551 176.600 -0.416 0.000 1.069 50 E CA 0.522 56.781 56.400 -0.234 0.000 0.876 50 E CB -0.085 29.488 29.700 -0.211 0.000 0.843 50 E HN 0.452 nan 8.360 nan 0.000 0.530 51 L N 2.189 123.137 121.223 -0.458 0.000 2.407 51 L HA 0.210 4.550 4.340 -0.000 0.000 0.261 51 L C 0.375 177.028 176.870 -0.363 0.000 1.108 51 L CA -0.258 54.130 54.840 -0.754 0.000 0.995 51 L CB 0.345 41.991 42.059 -0.688 0.000 1.349 51 L HN -0.240 nan 8.230 nan 0.000 0.423 52 E N 1.462 121.506 120.200 -0.259 0.000 2.383 52 E HA 0.076 4.426 4.350 -0.000 0.000 0.264 52 E C -0.219 176.554 176.600 0.288 0.000 1.050 52 E CA -0.721 55.717 56.400 0.065 0.000 0.896 52 E CB 1.076 30.799 29.700 0.039 0.000 0.982 52 E HN 0.231 nan 8.360 nan 0.000 0.424 53 F N 2.564 122.617 119.950 0.172 0.000 2.579 53 F HA -0.135 4.392 4.527 -0.000 0.000 0.397 53 F C 0.228 176.091 175.800 0.105 0.000 1.027 53 F CA 0.327 58.429 58.000 0.171 0.000 1.217 53 F CB 0.285 39.357 39.000 0.120 0.000 0.986 53 F HN 0.279 nan 8.300 nan 0.000 0.551 54 R N 4.941 125.161 120.500 -0.466 0.000 2.870 54 R HA 0.137 4.477 4.340 -0.000 0.000 0.254 54 R C 0.175 175.910 176.300 -0.942 0.000 1.392 54 R CA -0.328 55.437 56.100 -0.559 0.000 1.322 54 R CB 0.237 30.335 30.300 -0.337 0.000 1.205 54 R HN 0.665 nan 8.270 nan 0.000 0.597 55 S N 0.712 115.771 115.700 -1.068 0.000 2.525 55 S HA 0.225 4.695 4.470 -0.000 0.000 0.285 55 S C 1.418 175.806 174.600 -0.352 0.000 1.283 55 S CA 1.200 58.931 58.200 -0.782 0.000 1.072 55 S CB 0.498 63.517 63.200 -0.302 0.000 0.867 55 S HN 0.892 nan 8.310 nan 0.000 0.492 56 G N 3.619 112.282 108.800 -0.227 0.000 2.213 56 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.236 56 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.236 56 G C 1.043 175.871 174.900 -0.120 0.000 0.991 56 G CA 0.283 45.309 45.100 -0.124 0.000 0.629 56 G HN 1.279 nan 8.290 nan 0.000 0.517 57 G N 0.310 109.000 108.800 -0.183 0.000 2.470 57 G HA2 0.023 3.983 3.960 -0.000 0.000 0.220 57 G HA3 0.023 3.983 3.960 -0.000 0.000 0.220 57 G C 1.176 176.046 174.900 -0.049 0.000 1.121 57 G CA 1.714 46.738 45.100 -0.127 0.000 0.766 57 G HN 0.458 nan 8.290 nan 0.000 0.553 58 D N 0.131 120.509 120.400 -0.037 0.000 2.144 58 D HA -0.059 4.581 4.640 -0.000 0.000 0.200 58 D C 2.735 179.062 176.300 0.045 0.000 0.978 58 D CA 0.422 54.437 54.000 0.025 0.000 0.833 58 D CB -0.164 40.663 40.800 0.046 0.000 0.961 58 D HN 0.210 nan 8.370 nan 0.000 0.470 59 V N 1.387 121.304 119.914 0.007 0.000 2.358 59 V HA -0.193 3.927 4.120 -0.000 0.000 0.246 59 V C 1.850 177.930 176.094 -0.022 0.000 1.047 59 V CA 1.553 63.848 62.300 -0.008 0.000 1.035 59 V CB -0.362 31.447 31.823 -0.024 0.000 0.658 59 V HN 0.075 nan 8.190 nan 0.000 0.452 60 D N -0.741 119.645 120.400 -0.025 0.000 2.104 60 D HA -0.210 4.430 4.640 -0.000 0.000 0.194 60 D C 2.051 178.326 176.300 -0.042 0.000 0.994 60 D CA 1.957 55.930 54.000 -0.045 0.000 0.830 60 D CB -0.326 40.454 40.800 -0.033 0.000 0.959 60 D HN 0.617 nan 8.370 nan 0.000 0.452 61 H N 0.615 119.643 119.070 -0.070 0.000 2.290 61 H HA -0.118 4.438 4.556 -0.000 0.000 0.298 61 H C 2.137 177.424 175.328 -0.070 0.000 1.087 61 H CA 2.773 58.788 56.048 -0.056 0.000 1.291 61 H CB -0.077 29.668 29.762 -0.028 0.000 1.369 61 H HN 0.086 nan 8.280 nan 0.000 0.492 62 S N -1.548 114.161 115.700 0.014 0.000 2.382 62 S HA -0.174 4.296 4.470 -0.000 0.000 0.228 62 S C 2.213 176.734 174.600 -0.133 0.000 1.027 62 S CA 1.514 59.687 58.200 -0.045 0.000 0.991 62 S CB -0.731 62.476 63.200 0.011 0.000 0.823 62 S HN 0.467 nan 8.310 nan 0.000 0.469 63 T N 2.786 117.253 114.554 -0.144 0.000 2.746 63 T HA 0.125 4.475 4.350 -0.000 0.000 0.267 63 T C 1.705 176.211 174.700 -0.323 0.000 1.039 63 T CA 1.433 63.419 62.100 -0.191 0.000 1.142 63 T CB -0.468 68.299 68.868 -0.168 0.000 0.866 63 T HN 0.311 nan 8.240 nan 0.000 0.444 64 L N 0.529 121.504 121.223 -0.412 0.000 2.072 64 L HA -0.043 4.297 4.340 -0.000 0.000 0.205 64 L C 2.652 179.108 176.870 -0.690 0.000 1.079 64 L CA 0.750 55.145 54.840 -0.741 0.000 0.752 64 L CB -0.606 41.066 42.059 -0.645 0.000 0.906 64 L HN 0.142 nan 8.230 nan 0.000 0.436 65 V N -0.271 119.404 119.914 -0.400 0.000 2.287 65 V HA -0.311 3.809 4.120 -0.000 0.000 0.248 65 V C 2.575 178.586 176.094 -0.139 0.000 1.053 65 V CA 2.447 64.620 62.300 -0.212 0.000 1.027 65 V CB -0.754 30.952 31.823 -0.195 0.000 0.646 65 V HN 0.486 nan 8.190 nan 0.000 0.447 66 T N 0.295 114.751 114.554 -0.163 0.000 2.708 66 T HA -0.185 4.165 4.350 -0.000 0.000 0.266 66 T C 1.876 176.509 174.700 -0.112 0.000 1.037 66 T CA 1.849 63.887 62.100 -0.104 0.000 1.146 66 T CB -0.355 68.454 68.868 -0.099 0.000 0.865 66 T HN 0.312 nan 8.240 nan 0.000 0.435 67 L N 0.688 121.770 121.223 -0.235 0.000 1.989 67 L HA -0.057 4.282 4.340 -0.000 0.000 0.211 67 L C 1.995 178.839 176.870 -0.044 0.000 1.071 67 L CA 1.908 56.613 54.840 -0.225 0.000 0.749 67 L CB -0.886 40.901 42.059 -0.452 0.000 0.890 67 L HN 0.131 nan 8.230 nan 0.000 0.431 68 F N 0.286 120.206 119.950 -0.050 0.000 2.171 68 F HA -0.161 4.366 4.527 -0.000 0.000 0.300 68 F C 2.428 178.307 175.800 0.131 0.000 1.090 68 F CA 1.201 59.203 58.000 0.002 0.000 1.293 68 F CB -1.167 37.798 39.000 -0.059 0.000 1.013 68 F HN 0.131 nan 8.300 nan 0.000 0.486 69 K N 0.217 120.760 120.400 0.238 0.000 2.057 69 K HA -0.127 4.193 4.320 -0.000 0.000 0.207 69 K C 2.091 178.774 176.600 0.138 0.000 1.049 69 K CA 1.195 57.585 56.287 0.171 0.000 0.931 69 K CB -0.508 32.047 32.500 0.091 0.000 0.714 69 K HN 0.257 nan 8.250 nan 0.000 0.440 70 L N 0.830 122.113 121.223 0.100 0.000 2.275 70 L HA -0.128 4.212 4.340 -0.000 0.000 0.215 70 L C 1.914 178.847 176.870 0.106 0.000 1.119 70 L CA 0.722 55.605 54.840 0.072 0.000 0.790 70 L CB -0.200 41.877 42.059 0.029 0.000 0.919 70 L HN 0.190 nan 8.230 nan 0.000 0.443 71 L N -0.452 120.886 121.223 0.193 0.000 2.599 71 L HA 0.114 4.454 4.340 -0.000 0.000 0.230 71 L C 1.313 178.332 176.870 0.248 0.000 1.141 71 L CA 0.528 55.520 54.840 0.253 0.000 0.877 71 L CB -0.238 42.040 42.059 0.365 0.000 1.009 71 L HN 0.469 nan 8.230 nan 0.000 0.447 72 G N -1.390 107.513 108.800 0.171 0.000 2.131 72 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.223 72 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.223 72 G C -0.190 174.632 174.900 -0.130 0.000 0.990 72 G CA -0.526 44.578 45.100 0.007 0.000 0.671 72 G HN 0.197 nan 8.290 nan 0.000 0.521 73 Y N 0.349 120.696 120.300 0.078 0.000 2.376 73 Y HA 0.542 5.092 4.550 -0.000 0.000 0.325 73 Y C 0.471 176.432 175.900 0.102 0.000 1.199 73 Y CA -0.871 57.276 58.100 0.079 0.000 1.206 73 Y CB 1.301 39.802 38.460 0.068 0.000 1.229 73 Y HN 0.161 nan 8.280 nan 0.000 0.480 74 D N 1.343 121.876 120.400 0.222 0.000 2.347 74 D HA 0.342 4.982 4.640 -0.000 0.000 0.235 74 D C -1.271 175.234 176.300 0.342 0.000 1.149 74 D CA -0.184 53.944 54.000 0.213 0.000 0.850 74 D CB 0.636 41.536 40.800 0.167 0.000 1.061 74 D HN 0.210 nan 8.370 nan 0.000 0.487 75 V N 5.383 125.465 119.914 0.281 0.000 2.465 75 V HA 0.245 4.365 4.120 -0.000 0.000 0.279 75 V C 0.388 176.653 176.094 0.285 0.000 1.045 75 V CA -0.493 61.989 62.300 0.303 0.000 0.938 75 V CB 0.979 32.933 31.823 0.218 0.000 0.986 75 V HN 0.611 nan 8.190 nan 0.000 0.467 76 H N 2.757 121.914 119.070 0.145 0.000 2.499 76 H HA 0.717 5.273 4.556 0.000 0.000 0.340 76 H C -0.611 174.756 175.328 0.065 0.000 1.148 76 H CA -0.691 55.429 56.048 0.120 0.000 1.215 76 H CB 2.437 32.303 29.762 0.174 0.000 1.529 76 H HN 0.590 nan 8.280 nan 0.000 0.510 77 V N 1.264 121.288 119.914 0.183 0.000 2.789 77 V HA 0.617 4.737 4.120 -0.000 0.000 0.311 77 V C -0.861 175.326 176.094 0.155 0.000 1.073 77 V CA -0.881 61.528 62.300 0.182 0.000 0.921 77 V CB 2.224 34.183 31.823 0.228 0.000 1.009 77 V HN 0.539 nan 8.190 nan 0.000 0.426 78 L N 3.329 124.644 121.223 0.153 0.000 2.436 78 L HA 0.727 5.067 4.340 -0.000 0.000 0.268 78 L C -1.082 175.817 176.870 0.049 0.000 0.974 78 L CA -0.200 54.691 54.840 0.086 0.000 0.826 78 L CB 2.325 44.423 42.059 0.066 0.000 1.291 78 L HN 0.814 nan 8.230 nan 0.000 0.406 79 C N 0.844 120.138 119.300 -0.009 0.000 2.563 79 C HA 0.385 4.845 4.460 -0.000 0.000 0.314 79 C C -0.545 174.415 174.990 -0.051 0.000 1.199 79 C CA -0.851 58.123 59.018 -0.074 0.000 1.564 79 C CB 1.510 29.171 27.740 -0.132 0.000 2.173 79 C HN 0.895 nan 8.230 nan 0.000 0.485 80 D N 2.791 123.144 120.400 -0.078 0.000 2.890 80 D HA -0.128 4.512 4.640 -0.000 0.000 0.226 80 D C -0.048 176.208 176.300 -0.075 0.000 1.207 80 D CA 1.183 55.121 54.000 -0.104 0.000 0.764 80 D CB -0.247 40.527 40.800 -0.043 0.000 0.948 80 D HN 0.578 nan 8.370 nan 0.000 0.404 81 Q N -0.083 119.683 119.800 -0.057 0.000 2.257 81 Q HA 0.489 4.829 4.340 -0.000 0.000 0.262 81 Q C 0.969 176.967 176.000 -0.003 0.000 0.997 81 Q CA -0.517 55.277 55.803 -0.016 0.000 0.873 81 Q CB 1.590 30.334 28.738 0.011 0.000 1.312 81 Q HN 0.412 nan 8.270 nan 0.000 0.450 82 T N -2.523 112.042 114.554 0.018 0.000 2.816 82 T HA 0.421 4.771 4.350 -0.000 0.000 0.282 82 T C 1.268 176.002 174.700 0.057 0.000 0.993 82 T CA -0.050 62.076 62.100 0.043 0.000 0.994 82 T CB 0.841 69.733 68.868 0.040 0.000 1.025 82 T HN 0.574 nan 8.240 nan 0.000 0.529 83 A N 0.003 122.869 122.820 0.077 0.000 1.908 83 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 83 A C 2.430 180.041 177.584 0.045 0.000 1.181 83 A CA 1.980 54.057 52.037 0.066 0.000 0.627 83 A CB -1.201 17.841 19.000 0.070 0.000 0.818 83 A HN 0.972 nan 8.150 nan 0.000 0.445 84 Q N -0.602 119.223 119.800 0.041 0.000 2.079 84 Q HA -0.202 4.138 4.340 -0.000 0.000 0.200 84 Q C 1.956 177.977 176.000 0.034 0.000 0.974 84 Q CA 1.657 57.480 55.803 0.033 0.000 0.840 84 Q CB -0.123 28.633 28.738 0.030 0.000 0.898 84 Q HN 0.792 nan 8.270 nan 0.000 0.430 85 E N -0.074 120.147 120.200 0.036 0.000 2.077 85 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 85 E C 2.079 178.705 176.600 0.044 0.000 0.989 85 E CA 1.346 57.768 56.400 0.037 0.000 0.800 85 E CB -0.054 29.666 29.700 0.032 0.000 0.746 85 E HN 0.440 nan 8.360 nan 0.000 0.452 86 M N 0.469 120.096 119.600 0.045 0.000 2.086 86 M HA -0.213 4.267 4.480 -0.000 0.000 0.261 86 M C 2.567 178.899 176.300 0.055 0.000 1.067 86 M CA 1.322 56.652 55.300 0.051 0.000 1.116 86 M CB -0.278 32.351 32.600 0.049 0.000 1.348 86 M HN 0.068 nan 8.290 nan 0.000 0.407 87 Q N 1.175 121.001 119.800 0.042 0.000 2.030 87 Q HA -0.204 4.136 4.340 -0.000 0.000 0.204 87 Q C 1.596 177.621 176.000 0.042 0.000 0.986 87 Q CA 1.949 57.774 55.803 0.037 0.000 0.843 87 Q CB -0.222 28.529 28.738 0.022 0.000 0.904 87 Q HN 0.604 nan 8.270 nan 0.000 0.420 88 E N 0.057 120.281 120.200 0.040 0.000 2.077 88 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 88 E C 2.112 178.748 176.600 0.060 0.000 0.989 88 E CA 1.066 57.491 56.400 0.041 0.000 0.800 88 E CB 0.005 29.727 29.700 0.037 0.000 0.746 88 E HN 0.323 nan 8.360 nan 0.000 0.452 89 K N 0.439 120.884 120.400 0.074 0.000 2.228 89 K HA -0.011 4.309 4.320 -0.000 0.000 0.202 89 K C 2.175 178.864 176.600 0.147 0.000 1.051 89 K CA 0.468 56.818 56.287 0.105 0.000 0.960 89 K CB 0.060 32.617 32.500 0.095 0.000 0.743 89 K HN 0.094 nan 8.250 nan 0.000 0.458 90 L N 1.097 122.401 121.223 0.135 0.000 2.093 90 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 90 L C 2.805 179.764 176.870 0.149 0.000 1.085 90 L CA 1.212 56.176 54.840 0.207 0.000 0.755 90 L CB -0.247 41.937 42.059 0.208 0.000 0.904 90 L HN 0.266 nan 8.230 nan 0.000 0.435 91 Q N 0.363 120.196 119.800 0.055 0.000 2.084 91 Q HA -0.220 4.120 4.340 -0.000 0.000 0.202 91 Q C 1.860 177.862 176.000 0.002 0.000 0.978 91 Q CA 1.910 57.697 55.803 -0.028 0.000 0.844 91 Q CB -0.015 28.713 28.738 -0.018 0.000 0.898 91 Q HN 0.570 nan 8.270 nan 0.000 0.426 92 N N -0.612 118.129 118.700 0.068 0.000 2.104 92 N HA -0.174 4.566 4.740 -0.000 0.000 0.190 92 N C 1.578 177.159 175.510 0.117 0.000 1.024 92 N CA 1.123 54.222 53.050 0.082 0.000 0.853 92 N CB -0.197 38.355 38.487 0.108 0.000 1.008 92 N HN 0.214 nan 8.380 nan 0.000 0.424 93 F N 1.852 121.821 119.950 0.031 0.000 2.146 93 F HA -0.029 4.498 4.527 -0.000 0.000 0.298 93 F C 2.278 178.159 175.800 0.136 0.000 1.096 93 F CA 1.118 59.157 58.000 0.065 0.000 1.275 93 F CB -0.320 38.747 39.000 0.111 0.000 1.008 93 F HN -0.054 nan 8.300 nan 0.000 0.480 94 A N -0.469 122.341 122.820 -0.017 0.000 2.019 94 A HA -0.157 4.163 4.320 -0.000 0.000 0.219 94 A C 1.900 179.375 177.584 -0.182 0.000 1.164 94 A CA 1.342 53.152 52.037 -0.378 0.000 0.644 94 A CB -0.513 17.928 19.000 -0.930 0.000 0.805 94 A HN 0.501 nan 8.150 nan 0.000 0.449 95 Q N -0.459 119.288 119.800 -0.089 0.000 2.360 95 Q HA 0.260 4.600 4.340 -0.000 0.000 0.202 95 Q C 0.081 176.073 176.000 -0.014 0.000 0.915 95 Q CA -0.015 55.763 55.803 -0.041 0.000 0.943 95 Q CB -0.160 28.553 28.738 -0.041 0.000 1.064 95 Q HN 0.622 nan 8.270 nan 0.000 0.511 96 L N 2.278 123.473 121.223 -0.047 0.000 2.514 96 L HA -0.035 4.305 4.340 -0.000 0.000 0.280 96 L C -1.127 175.669 176.870 -0.124 0.000 1.223 96 L CA -0.907 53.849 54.840 -0.140 0.000 0.864 96 L CB 0.122 41.968 42.059 -0.355 0.000 1.118 96 L HN -0.045 nan 8.230 nan 0.000 0.494 97 P HA -0.091 nan 4.420 nan 0.000 0.223 97 P C 1.115 178.356 177.300 -0.099 0.000 1.151 97 P CA 0.817 63.877 63.100 -0.068 0.000 0.787 97 P CB 0.209 31.882 31.700 -0.045 0.000 0.788 98 A N -0.350 122.354 122.820 -0.193 0.000 2.019 98 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 98 A C 1.936 179.419 177.584 -0.169 0.000 1.164 98 A CA 1.275 53.198 52.037 -0.189 0.000 0.644 98 A CB -1.551 17.313 19.000 -0.227 0.000 0.805 98 A HN 0.231 nan 8.150 nan 0.000 0.449 99 H N -0.427 118.583 119.070 -0.100 0.000 2.457 99 H HA -0.082 4.474 4.556 0.000 0.000 0.297 99 H C 2.165 177.463 175.328 -0.049 0.000 1.092 99 H CA 1.504 57.500 56.048 -0.087 0.000 1.309 99 H CB -0.151 29.546 29.762 -0.108 0.000 1.382 99 H HN 0.506 nan 8.280 nan 0.000 0.535 100 R N 0.707 121.245 120.500 0.063 0.000 2.096 100 R HA -0.081 4.259 4.340 -0.000 0.000 0.235 100 R C 2.070 178.384 176.300 0.023 0.000 1.127 100 R CA 1.466 57.588 56.100 0.037 0.000 0.968 100 R CB 0.045 30.355 30.300 0.018 0.000 0.861 100 R HN 0.270 nan 8.270 nan 0.000 0.440 101 V N -1.691 118.226 119.914 0.004 0.000 3.647 101 V HA 0.116 4.236 4.120 -0.000 0.000 0.279 101 V C 0.687 176.777 176.094 -0.006 0.000 1.314 101 V CA 0.213 62.511 62.300 -0.003 0.000 1.125 101 V CB -0.188 31.626 31.823 -0.014 0.000 0.907 101 V HN 0.165 nan 8.190 nan 0.000 0.434 102 T N -3.177 111.379 114.554 0.003 0.000 2.937 102 T HA 0.514 4.864 4.350 -0.000 0.000 0.283 102 T C 0.138 174.849 174.700 0.019 0.000 1.012 102 T CA -0.146 61.951 62.100 -0.004 0.000 0.997 102 T CB 1.999 70.865 68.868 -0.002 0.000 1.136 102 T HN 0.153 nan 8.240 nan 0.000 0.551 103 D N -0.138 120.267 120.400 0.008 0.000 2.441 103 D HA 0.246 4.886 4.640 -0.000 0.000 0.210 103 D C 0.626 176.938 176.300 0.021 0.000 1.102 103 D CA 0.204 54.221 54.000 0.028 0.000 0.840 103 D CB 0.561 41.386 40.800 0.041 0.000 0.990 103 D HN 0.719 nan 8.370 nan 0.000 0.505 104 S N -1.409 114.312 115.700 0.036 0.000 2.661 104 S HA 0.592 5.062 4.470 -0.000 0.000 0.268 104 S C -1.286 173.379 174.600 0.108 0.000 1.162 104 S CA -0.917 57.306 58.200 0.039 0.000 0.817 104 S CB 2.336 65.591 63.200 0.092 0.000 1.141 104 S HN 0.066 nan 8.310 nan 0.000 0.477 105 C N 0.771 120.091 119.300 0.033 0.000 3.082 105 C HA 0.806 5.266 4.460 -0.000 0.000 0.324 105 C C -1.766 173.085 174.990 -0.232 0.000 1.210 105 C CA -0.544 58.483 59.018 0.014 0.000 1.366 105 C CB 0.256 27.955 27.740 -0.069 0.000 1.756 105 C HN 0.890 nan 8.230 nan 0.000 0.485 106 I N 4.361 124.765 120.570 -0.278 0.000 2.533 106 I HA 0.618 4.788 4.170 -0.000 0.000 0.290 106 I C -0.886 174.933 176.117 -0.497 0.000 1.056 106 I CA -0.590 60.371 61.300 -0.565 0.000 1.057 106 I CB 2.140 39.601 38.000 -0.900 0.000 1.240 106 I HN 0.360 nan 8.210 nan 0.000 0.423 107 V N 4.976 124.521 119.914 -0.615 0.000 2.525 107 V HA 0.688 4.808 4.120 -0.000 0.000 0.299 107 V C -0.313 175.700 176.094 -0.135 0.000 1.034 107 V CA -0.481 61.570 62.300 -0.416 0.000 0.863 107 V CB 1.763 33.270 31.823 -0.526 0.000 0.999 107 V HN 0.803 nan 8.190 nan 0.000 0.423 108 A N 6.397 129.239 122.820 0.036 0.000 2.318 108 A HA 0.932 5.252 4.320 -0.000 0.000 0.317 108 A C -1.041 176.626 177.584 0.138 0.000 1.159 108 A CA -0.478 51.688 52.037 0.215 0.000 0.799 108 A CB 0.935 20.155 19.000 0.366 0.000 1.194 108 A HN 0.788 nan 8.150 nan 0.000 0.479 109 L N 2.916 124.226 121.223 0.145 0.000 2.333 109 L HA 0.591 4.931 4.340 -0.000 0.000 0.280 109 L C -1.382 175.554 176.870 0.109 0.000 1.004 109 L CA -0.585 54.320 54.840 0.108 0.000 0.820 109 L CB 1.597 43.708 42.059 0.086 0.000 1.247 109 L HN 0.563 nan 8.230 nan 0.000 0.416 110 L N 3.271 124.553 121.223 0.099 0.000 2.406 110 L HA 0.773 5.113 4.340 -0.000 0.000 0.272 110 L C -0.114 176.807 176.870 0.084 0.000 0.980 110 L CA 0.168 55.056 54.840 0.079 0.000 0.831 110 L CB 1.861 43.962 42.059 0.069 0.000 1.253 110 L HN 0.673 nan 8.230 nan 0.000 0.406 111 S N 0.169 115.917 115.700 0.080 0.000 2.654 111 S HA 0.482 4.952 4.470 -0.000 0.000 0.267 111 S C -1.461 173.166 174.600 0.044 0.000 1.151 111 S CA -0.721 57.576 58.200 0.160 0.000 0.873 111 S CB 0.691 64.061 63.200 0.284 0.000 1.181 111 S HN 0.594 nan 8.310 nan 0.000 0.489 112 H N -0.051 119.112 119.070 0.154 0.000 2.508 112 H HA 0.692 5.248 4.556 -0.000 0.000 0.358 112 H C 0.616 176.086 175.328 0.236 0.000 1.212 112 H CA 0.765 56.835 56.048 0.037 0.000 1.356 112 H CB 1.107 30.704 29.762 -0.274 0.000 1.525 112 H HN 0.946 nan 8.280 nan 0.000 0.578 113 G N -0.595 108.421 108.800 0.359 0.000 2.548 113 G HA2 0.466 4.426 3.960 -0.000 0.000 0.301 113 G HA3 0.466 4.426 3.960 -0.000 0.000 0.301 113 G C -1.061 173.882 174.900 0.072 0.000 1.349 113 G CA -0.047 45.137 45.100 0.139 0.000 0.792 113 G HN 0.612 nan 8.290 nan 0.000 0.481 114 V N -2.832 117.038 119.914 -0.073 0.000 3.167 114 V HA 0.878 4.998 4.120 -0.000 0.000 0.310 114 V C -0.189 175.879 176.094 -0.044 0.000 1.207 114 V CA -1.059 61.215 62.300 -0.043 0.000 1.059 114 V CB 1.635 33.404 31.823 -0.089 0.000 1.079 114 V HN 0.950 nan 8.190 nan 0.000 0.446 115 E N 1.250 121.436 120.200 -0.024 0.000 2.480 115 E HA 0.420 4.770 4.350 -0.000 0.000 0.258 115 E C 1.108 177.688 176.600 -0.033 0.000 0.984 115 E CA 1.470 57.860 56.400 -0.017 0.000 0.930 115 E CB 0.067 29.763 29.700 -0.007 0.000 0.936 115 E HN 2.065 nan 8.360 nan 0.000 0.466 116 G N 2.402 111.186 108.800 -0.026 0.000 2.184 116 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.264 116 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.264 116 G C 0.191 175.042 174.900 -0.083 0.000 0.975 116 G CA 0.363 45.440 45.100 -0.038 0.000 0.642 116 G HN 1.177 nan 8.290 nan 0.000 0.536 117 A N -0.783 121.974 122.820 -0.104 0.000 2.606 117 A HA 0.857 5.177 4.320 -0.000 0.000 0.293 117 A C -0.463 177.024 177.584 -0.162 0.000 1.082 117 A CA -0.262 51.686 52.037 -0.148 0.000 0.685 117 A CB 1.202 20.095 19.000 -0.179 0.000 1.284 117 A HN 1.650 nan 8.150 nan 0.000 0.408 118 I N -1.925 118.560 120.570 -0.143 0.000 2.740 118 I HA 0.742 4.912 4.170 -0.000 0.000 0.303 118 I C -1.192 174.887 176.117 -0.063 0.000 1.044 118 I CA -0.980 60.277 61.300 -0.071 0.000 1.064 118 I CB 1.587 39.599 38.000 0.020 0.000 1.249 118 I HN 0.578 nan 8.210 nan 0.000 0.433 119 Y N 2.333 122.714 120.300 0.134 0.000 2.301 119 Y HA 0.612 5.162 4.550 0.000 0.000 0.325 119 Y C 1.088 177.144 175.900 0.260 0.000 1.203 119 Y CA 0.222 58.438 58.100 0.194 0.000 1.255 119 Y CB 1.601 40.202 38.460 0.235 0.000 1.232 119 Y HN 0.783 nan 8.280 nan 0.000 0.501 120 G N 0.244 109.286 108.800 0.404 0.000 2.511 120 G HA2 0.383 4.343 3.960 -0.000 0.000 0.316 120 G HA3 0.383 4.343 3.960 -0.000 0.000 0.316 120 G C 0.636 175.696 174.900 0.267 0.000 1.210 120 G CA -0.391 44.856 45.100 0.244 0.000 0.969 120 G HN 0.730 nan 8.290 nan 0.000 0.492 121 V N -1.507 118.421 119.914 0.023 0.000 3.078 121 V HA -0.028 4.092 4.120 -0.000 0.000 0.265 121 V C 1.529 177.681 176.094 0.096 0.000 1.122 121 V CA 1.892 64.125 62.300 -0.112 0.000 1.141 121 V CB -0.580 31.092 31.823 -0.252 0.000 0.735 121 V HN 0.642 nan 8.190 nan 0.000 0.498 122 D N 0.507 120.981 120.400 0.124 0.000 2.340 122 D HA 0.195 4.835 4.640 -0.000 0.000 0.220 122 D C 1.656 178.045 176.300 0.148 0.000 1.039 122 D CA 0.645 54.714 54.000 0.114 0.000 0.866 122 D CB 0.080 40.931 40.800 0.084 0.000 0.913 122 D HN 0.844 nan 8.370 nan 0.000 0.523 123 G N 0.353 109.287 108.800 0.223 0.000 2.143 123 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.249 123 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.249 123 G C 0.117 175.216 174.900 0.332 0.000 0.981 123 G CA 0.241 45.452 45.100 0.184 0.000 0.665 123 G HN 0.461 nan 8.290 nan 0.000 0.528 124 K N -0.483 120.102 120.400 0.308 0.000 2.123 124 K HA 0.755 5.075 4.320 -0.000 0.000 0.248 124 K C 0.272 176.993 176.600 0.201 0.000 0.969 124 K CA -0.793 55.630 56.287 0.227 0.000 0.882 124 K CB 1.549 34.126 32.500 0.128 0.000 1.080 124 K HN 0.131 nan 8.250 nan 0.000 0.441 125 L N 2.102 123.351 121.223 0.043 0.000 2.334 125 L HA 0.441 4.781 4.340 -0.000 0.000 0.275 125 L C -0.843 175.994 176.870 -0.054 0.000 1.036 125 L CA -1.117 53.663 54.840 -0.101 0.000 0.807 125 L CB 1.076 43.003 42.059 -0.220 0.000 1.231 125 L HN 0.337 nan 8.230 nan 0.000 0.438 126 L N 2.702 123.883 121.223 -0.071 0.000 2.343 126 L HA 0.370 4.710 4.340 -0.000 0.000 0.278 126 L C -0.463 176.348 176.870 -0.097 0.000 0.996 126 L CA -0.313 54.493 54.840 -0.056 0.000 0.831 126 L CB 1.418 43.461 42.059 -0.027 0.000 1.232 126 L HN 0.435 nan 8.230 nan 0.000 0.413 127 Q N 4.853 124.596 119.800 -0.094 0.000 2.311 127 Q HA 0.150 4.490 4.340 -0.000 0.000 0.272 127 Q C 1.060 176.956 176.000 -0.173 0.000 1.012 127 Q CA 0.148 55.883 55.803 -0.114 0.000 0.891 127 Q CB 1.441 30.130 28.738 -0.081 0.000 1.201 127 Q HN 0.816 nan 8.270 nan 0.000 0.391 128 L N 1.687 122.773 121.223 -0.228 0.000 2.131 128 L HA -0.266 4.074 4.340 -0.000 0.000 0.210 128 L C 2.179 178.721 176.870 -0.548 0.000 1.092 128 L CA 1.075 55.638 54.840 -0.462 0.000 0.759 128 L CB -0.181 41.610 42.059 -0.446 0.000 0.903 128 L HN 0.628 nan 8.230 nan 0.000 0.435 129 Q N 0.646 120.318 119.800 -0.212 0.000 2.170 129 Q HA -0.266 4.074 4.340 -0.000 0.000 0.203 129 Q C 1.972 177.927 176.000 -0.075 0.000 0.976 129 Q CA 1.911 57.680 55.803 -0.056 0.000 0.858 129 Q CB -0.004 28.742 28.738 0.013 0.000 0.907 129 Q HN 0.504 nan 8.270 nan 0.000 0.433 130 E N -1.339 118.800 120.200 -0.103 0.000 2.106 130 E HA -0.123 4.227 4.350 -0.000 0.000 0.192 130 E C 1.624 178.187 176.600 -0.061 0.000 0.984 130 E CA 1.286 57.651 56.400 -0.059 0.000 0.806 130 E CB -0.099 29.571 29.700 -0.051 0.000 0.750 130 E HN 0.231 nan 8.360 nan 0.000 0.458 131 V N 0.312 120.123 119.914 -0.173 0.000 2.270 131 V HA -0.212 3.908 4.120 -0.000 0.000 0.245 131 V C 2.011 178.113 176.094 0.014 0.000 1.043 131 V CA 1.828 64.058 62.300 -0.115 0.000 1.014 131 V CB -0.686 30.945 31.823 -0.321 0.000 0.645 131 V HN 0.295 nan 8.190 nan 0.000 0.447 132 F N 0.355 120.269 119.950 -0.060 0.000 2.216 132 F HA -0.173 4.354 4.527 -0.000 0.000 0.300 132 F C 2.556 178.396 175.800 0.066 0.000 1.085 132 F CA 1.512 59.431 58.000 -0.136 0.000 1.326 132 F CB -1.043 37.780 39.000 -0.294 0.000 1.027 132 F HN 0.186 nan 8.300 nan 0.000 0.497 133 Q N 0.572 120.488 119.800 0.192 0.000 2.135 133 Q HA -0.183 4.157 4.340 -0.000 0.000 0.204 133 Q C 2.079 178.138 176.000 0.099 0.000 0.981 133 Q CA 1.338 57.214 55.803 0.122 0.000 0.856 133 Q CB -0.263 28.510 28.738 0.059 0.000 0.902 133 Q HN 0.451 nan 8.270 nan 0.000 0.425 134 L N -0.589 120.686 121.223 0.087 0.000 2.265 134 L HA -0.131 4.209 4.340 -0.000 0.000 0.215 134 L C 1.040 177.756 176.870 -0.257 0.000 1.117 134 L CA 0.784 55.559 54.840 -0.108 0.000 0.782 134 L CB -0.089 41.841 42.059 -0.214 0.000 0.914 134 L HN 0.237 nan 8.230 nan 0.000 0.441 135 F N -1.002 119.023 119.950 0.125 0.000 2.639 135 F HA 0.096 4.623 4.527 -0.000 0.000 0.302 135 F C 1.050 176.900 175.800 0.083 0.000 1.097 135 F CA -1.307 56.766 58.000 0.122 0.000 1.294 135 F CB -0.223 38.953 39.000 0.294 0.000 1.027 135 F HN 0.104 nan 8.300 nan 0.000 0.550 136 D N -1.221 119.290 120.400 0.185 0.000 2.414 136 D HA -0.015 4.625 4.640 -0.000 0.000 0.251 136 D C 0.997 177.337 176.300 0.067 0.000 1.252 136 D CA -0.264 53.808 54.000 0.119 0.000 0.999 136 D CB 0.427 41.281 40.800 0.090 0.000 1.093 136 D HN -0.175 nan 8.370 nan 0.000 0.515 137 N N -0.462 118.269 118.700 0.051 0.000 2.364 137 N HA -0.086 4.654 4.740 -0.000 0.000 0.183 137 N C 1.349 176.871 175.510 0.021 0.000 1.022 137 N CA 1.228 54.299 53.050 0.034 0.000 0.883 137 N CB -0.317 38.189 38.487 0.032 0.000 0.965 137 N HN 0.600 nan 8.380 nan 0.000 0.438 138 A N 1.154 123.986 122.820 0.019 0.000 1.887 138 A HA 0.055 4.375 4.320 -0.000 0.000 0.212 138 A C 1.967 179.550 177.584 -0.002 0.000 1.198 138 A CA 0.668 52.711 52.037 0.009 0.000 0.628 138 A CB -0.079 18.927 19.000 0.010 0.000 0.847 138 A HN 0.169 nan 8.150 nan 0.000 0.449 139 N N -1.242 117.454 118.700 -0.006 0.000 2.416 139 N HA -0.024 4.716 4.740 -0.000 0.000 0.177 139 N C 0.184 175.661 175.510 -0.055 0.000 1.036 139 N CA 0.798 53.830 53.050 -0.031 0.000 0.901 139 N CB 0.134 38.597 38.487 -0.040 0.000 0.976 139 N HN 0.386 nan 8.380 nan 0.000 0.444 140 C N 3.381 122.655 119.300 -0.043 0.000 3.273 140 C HA 0.347 4.807 4.460 -0.000 0.000 0.227 140 C C -1.366 173.608 174.990 -0.026 0.000 1.409 140 C CA -1.780 57.200 59.018 -0.065 0.000 1.516 140 C CB -0.104 27.576 27.740 -0.100 0.000 1.853 140 C HN 0.178 nan 8.230 nan 0.000 0.472 141 P HA -0.091 nan 4.420 nan 0.000 0.219 141 P C 1.435 178.738 177.300 0.004 0.000 1.146 141 P CA 1.335 64.435 63.100 0.000 0.000 0.808 141 P CB 0.186 31.887 31.700 0.001 0.000 0.779 142 S N -0.329 115.371 115.700 -0.000 0.000 2.474 142 S HA 0.018 4.488 4.470 -0.000 0.000 0.235 142 S C 1.627 176.237 174.600 0.017 0.000 0.997 142 S CA 0.727 58.938 58.200 0.018 0.000 0.949 142 S CB -0.569 62.657 63.200 0.044 0.000 0.766 142 S HN 0.207 nan 8.310 nan 0.000 0.517 143 L N 1.008 122.225 121.223 -0.011 0.000 2.769 143 L HA 0.224 4.564 4.340 -0.000 0.000 0.240 143 L C 0.243 177.121 176.870 0.013 0.000 1.163 143 L CA -0.110 54.723 54.840 -0.011 0.000 0.962 143 L CB -0.040 41.988 42.059 -0.051 0.000 1.258 143 L HN 0.185 nan 8.230 nan 0.000 0.513 144 Q N 1.175 120.989 119.800 0.023 0.000 2.283 144 Q HA -0.060 4.280 4.340 -0.000 0.000 0.301 144 Q C 0.336 176.367 176.000 0.052 0.000 1.063 144 Q CA 0.243 56.068 55.803 0.037 0.000 0.952 144 Q CB 0.252 29.010 28.738 0.034 0.000 1.166 144 Q HN 0.249 nan 8.270 nan 0.000 0.381 145 N N 0.592 119.334 118.700 0.071 0.000 2.863 145 N HA -0.170 4.570 4.740 -0.000 0.000 0.245 145 N C -1.167 174.426 175.510 0.139 0.000 1.001 145 N CA 1.331 54.455 53.050 0.123 0.000 0.901 145 N CB -0.567 37.989 38.487 0.115 0.000 1.124 145 N HN 0.510 nan 8.380 nan 0.000 0.582 146 K N 1.067 121.483 120.400 0.026 0.000 2.156 146 K HA 0.405 4.725 4.320 -0.000 0.000 0.254 146 K C -2.333 174.105 176.600 -0.269 0.000 0.950 146 K CA -1.577 54.662 56.287 -0.080 0.000 0.849 146 K CB 1.595 34.075 32.500 -0.034 0.000 1.100 146 K HN -0.090 nan 8.250 nan 0.000 0.434 147 P HA 0.078 nan 4.420 nan 0.000 0.271 147 P C -1.312 175.811 177.300 -0.295 0.000 1.220 147 P CA -0.131 62.614 63.100 -0.591 0.000 0.768 147 P CB 0.614 31.805 31.700 -0.849 0.000 0.848 148 K N 3.775 124.031 120.400 -0.240 0.000 2.450 148 K HA 0.475 4.795 4.320 -0.000 0.000 0.257 148 K C -0.057 176.316 176.600 -0.378 0.000 0.953 148 K CA -0.472 55.643 56.287 -0.287 0.000 0.844 148 K CB 1.561 33.989 32.500 -0.122 0.000 1.103 148 K HN 0.458 nan 8.250 nan 0.000 0.429 149 M N 3.257 122.507 119.600 -0.584 0.000 2.300 149 M HA 0.454 4.934 4.480 -0.000 0.000 0.348 149 M C -0.986 174.691 176.300 -1.038 0.000 1.151 149 M CA -0.512 54.390 55.300 -0.664 0.000 1.046 149 M CB 0.789 33.046 32.600 -0.570 0.000 1.647 149 M HN 0.371 nan 8.290 nan 0.000 0.451 150 F N 2.302 121.798 119.950 -0.757 0.000 2.540 150 F HA 0.619 5.146 4.527 0.000 0.000 0.317 150 F C -1.010 174.339 175.800 -0.751 0.000 1.104 150 F CA -0.555 57.114 58.000 -0.552 0.000 0.913 150 F CB 1.474 40.380 39.000 -0.156 0.000 1.170 150 F HN 0.312 nan 8.300 nan 0.000 0.450 151 F N 4.344 124.385 119.950 0.151 0.000 2.507 151 F HA 0.558 5.085 4.527 0.000 0.000 0.328 151 F C -0.727 175.146 175.800 0.123 0.000 1.136 151 F CA -1.012 57.059 58.000 0.120 0.000 0.930 151 F CB 1.551 40.613 39.000 0.103 0.000 1.166 151 F HN 0.077 nan 8.300 nan 0.000 0.436 152 I N 3.222 123.943 120.570 0.252 0.000 2.390 152 I HA 0.254 4.424 4.170 -0.000 0.000 0.283 152 I C -0.506 175.691 176.117 0.134 0.000 1.016 152 I CA -0.777 60.625 61.300 0.170 0.000 1.151 152 I CB 1.384 39.464 38.000 0.133 0.000 1.293 152 I HN 0.544 nan 8.210 nan 0.000 0.458 153 Q N 5.771 125.638 119.800 0.112 0.000 2.465 153 Q HA 0.744 5.084 4.340 -0.000 0.000 0.237 153 Q C -1.185 174.847 176.000 0.053 0.000 1.051 153 Q CA -0.246 55.599 55.803 0.071 0.000 0.874 153 Q CB 1.044 29.812 28.738 0.050 0.000 1.207 153 Q HN 0.777 nan 8.270 nan 0.000 0.508 154 A N 2.288 125.139 122.820 0.052 0.000 2.594 154 A HA 0.501 4.821 4.320 -0.000 0.000 0.296 154 A C -0.827 176.793 177.584 0.059 0.000 1.056 154 A CA -0.807 51.264 52.037 0.056 0.000 0.693 154 A CB 0.532 19.575 19.000 0.072 0.000 1.278 154 A HN 0.663 nan 8.150 nan 0.000 0.408 155 C N 0.532 119.879 119.300 0.078 0.000 2.689 155 C HA 0.411 4.871 4.460 -0.000 0.000 0.409 155 C C 1.513 176.536 174.990 0.055 0.000 1.293 155 C CA 0.083 59.142 59.018 0.069 0.000 2.136 155 C CB -0.162 27.631 27.740 0.089 0.000 2.719 155 C HN 0.818 nan 8.230 nan 0.000 0.644 156 R N 1.025 121.549 120.500 0.039 0.000 2.662 156 R HA 0.440 4.779 4.340 -0.000 0.000 0.396 156 R C 0.346 176.659 176.300 0.020 0.000 1.096 156 R CA 0.204 56.319 56.100 0.025 0.000 1.081 156 R CB 0.554 30.868 30.300 0.024 0.000 1.382 156 R HN 1.025 nan 8.270 nan 0.000 0.580 157 G N 0.766 109.583 108.800 0.028 0.000 2.368 157 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.302 157 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.302 157 G C -1.251 173.663 174.900 0.023 0.000 1.329 157 G CA -0.668 44.445 45.100 0.022 0.000 0.935 157 G HN 0.191 nan 8.290 nan 0.000 0.590 158 D N -0.688 119.721 120.400 0.015 0.000 2.395 158 D HA 0.229 4.869 4.640 -0.000 0.000 0.213 158 D C 0.154 176.457 176.300 0.005 0.000 1.110 158 D CA -0.112 53.893 54.000 0.008 0.000 0.835 158 D CB 0.508 41.309 40.800 0.001 0.000 0.965 158 D HN 0.287 nan 8.370 nan 0.000 0.505 159 E N 0.809 121.014 120.200 0.008 0.000 2.259 159 E HA 0.205 4.555 4.350 -0.000 0.000 0.281 159 E C -0.218 176.386 176.600 0.006 0.000 1.037 159 E CA 0.021 56.424 56.400 0.006 0.000 0.854 159 E CB 1.092 30.796 29.700 0.006 0.000 1.051 159 E HN 0.001 nan 8.360 nan 0.000 0.409 160 T N 2.793 117.349 114.554 0.004 0.000 2.744 160 T HA 0.056 4.406 4.350 -0.000 0.000 0.291 160 T C -0.104 174.599 174.700 0.004 0.000 0.957 160 T CA -0.593 61.510 62.100 0.004 0.000 1.002 160 T CB 0.695 69.564 68.868 0.002 0.000 0.919 160 T HN 0.211 nan 8.240 nan 0.000 0.468 161 D N 2.394 122.797 120.400 0.005 0.000 2.358 161 D HA 0.062 4.702 4.640 -0.000 0.000 0.258 161 D C 1.086 177.388 176.300 0.004 0.000 1.223 161 D CA -0.127 53.876 54.000 0.005 0.000 0.886 161 D CB 0.693 41.497 40.800 0.006 0.000 1.120 161 D HN 0.412 nan 8.370 nan 0.000 0.482 162 R N 2.329 122.830 120.500 0.003 0.000 2.276 162 R HA 0.233 4.573 4.340 -0.000 0.000 0.203 162 R C 1.302 177.604 176.300 0.002 0.000 1.017 162 R CA 0.449 56.550 56.100 0.002 0.000 1.010 162 R CB -0.013 30.288 30.300 0.002 0.000 0.900 162 R HN 0.641 nan 8.270 nan 0.000 0.469 163 G N 0.533 109.334 108.800 0.003 0.000 2.733 163 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.686 163 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.686 163 G C -0.529 174.373 174.900 0.003 0.000 1.373 163 G CA -0.458 44.644 45.100 0.003 0.000 0.838 163 G HN 0.306 nan 8.290 nan 0.000 0.588 164 V N -2.014 117.901 119.914 0.003 0.000 2.876 164 V HA 0.806 4.926 4.120 -0.000 0.000 0.312 164 V C -0.206 175.889 176.094 0.002 0.000 1.085 164 V CA -1.281 61.020 62.300 0.002 0.000 0.945 164 V CB 2.201 34.026 31.823 0.003 0.000 1.017 164 V HN 0.800 nan 8.190 nan 0.000 0.428 165 D N 2.677 123.078 120.400 0.002 0.000 2.389 165 D HA 0.163 4.803 4.640 -0.000 0.000 0.247 165 D C -0.068 176.233 176.300 0.002 0.000 1.128 165 D CA 0.464 54.465 54.000 0.002 0.000 0.884 165 D CB 1.553 42.354 40.800 0.002 0.000 1.194 165 D HN 0.844 nan 8.370 nan 0.000 0.441 166 Q N 1.980 121.781 119.800 0.002 0.000 2.296 166 Q HA 0.075 4.415 4.340 -0.000 0.000 0.262 166 Q C -0.156 175.845 176.000 0.002 0.000 0.981 166 Q CA -0.240 55.564 55.803 0.002 0.000 0.905 166 Q CB 0.819 29.558 28.738 0.002 0.000 1.186 166 Q HN 0.350 nan 8.270 nan 0.000 0.399 167 Q N 0.000 119.801 119.800 0.002 0.000 2.315 167 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 167 Q CA 0.000 55.804 55.803 0.002 0.000 1.022 167 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 167 Q HN 0.000 nan 8.270 nan 0.000 0.481