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 3gfs_1_H DATA FIRST_RESID 3 DATA SEQUENCE MLVINGTPRK HGRTRIAASY IAALYHTDLI DLSEFVLPVF NGEAEQSELL DATA SEQUENCE KVQELKQRVT KADAIVLLSP EYHSGMSGAL KNALDFLSSE QFKYKPVALL DATA SEQUENCE AVAGGGDGGI NALNNMRTVM RGVYANVIPK QLVLKPVHID VENATVAENI DATA SEQUENCE KESIKELVEE LSMFAK 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 3 M HA 0.000 nan 4.480 nan 0.000 0.227 3 M C 0.000 176.293 176.300 -0.012 0.000 1.140 3 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 3 M CB 0.000 32.593 32.600 -0.011 0.000 1.302 4 L N 4.338 125.547 121.223 -0.023 0.000 2.362 4 L HA 0.858 5.199 4.340 0.001 0.000 0.275 4 L C -1.866 174.985 176.870 -0.033 0.000 0.998 4 L CA -0.439 54.383 54.840 -0.032 0.000 0.820 4 L CB 2.225 44.257 42.059 -0.045 0.000 1.270 4 L HN 0.513 nan 8.230 nan 0.000 0.415 5 V N 6.403 126.296 119.914 -0.035 0.000 2.417 5 V HA 0.502 4.623 4.120 0.001 0.000 0.291 5 V C -0.061 176.007 176.094 -0.044 0.000 1.024 5 V CA -0.349 61.931 62.300 -0.034 0.000 0.861 5 V CB 1.598 33.408 31.823 -0.023 0.000 0.985 5 V HN 0.614 nan 8.190 nan 0.000 0.436 6 I N 4.285 124.831 120.570 -0.039 0.000 2.382 6 I HA 0.340 4.511 4.170 0.001 0.000 0.286 6 I C -0.162 175.932 176.117 -0.038 0.000 1.002 6 I CA -0.524 60.746 61.300 -0.050 0.000 1.135 6 I CB 1.636 39.614 38.000 -0.037 0.000 1.288 6 I HN 0.577 nan 8.210 nan 0.000 0.448 7 N N 4.714 123.393 118.700 -0.036 0.000 2.406 7 N HA 0.188 4.929 4.740 0.001 0.000 0.251 7 N C 1.009 176.503 175.510 -0.026 0.000 1.069 7 N CA -0.063 52.972 53.050 -0.026 0.000 0.947 7 N CB 1.590 40.072 38.487 -0.010 0.000 1.111 7 N HN 0.712 nan 8.380 nan 0.000 0.497 8 G N 1.939 110.711 108.800 -0.047 0.000 2.572 8 G HA2 -0.110 3.851 3.960 0.001 0.000 0.216 8 G HA3 -0.110 3.851 3.960 0.001 0.000 0.216 8 G C 0.577 175.437 174.900 -0.066 0.000 1.133 8 G CA 0.299 45.365 45.100 -0.058 0.000 0.791 8 G HN 0.568 nan 8.290 nan 0.000 0.538 9 T N 1.868 116.380 114.554 -0.069 0.000 2.794 9 T HA 0.388 4.739 4.350 0.001 0.000 0.296 9 T C -1.155 173.556 174.700 0.018 0.000 0.949 9 T CA -1.524 60.546 62.100 -0.049 0.000 1.101 9 T CB 1.800 70.632 68.868 -0.060 0.000 0.905 9 T HN -0.030 nan 8.240 nan 0.000 0.516 10 P HA 0.082 nan 4.420 nan 0.000 0.245 10 P C 0.010 177.331 177.300 0.035 0.000 1.206 10 P CA 0.152 63.295 63.100 0.073 0.000 0.781 10 P CB 0.278 32.042 31.700 0.107 0.000 0.994 11 R N 1.066 121.555 120.500 -0.018 0.000 2.267 11 R HA 0.200 4.541 4.340 0.001 0.000 0.319 11 R C 1.181 177.387 176.300 -0.157 0.000 1.067 11 R CA -0.201 55.791 56.100 -0.180 0.000 0.936 11 R CB 0.668 30.721 30.300 -0.413 0.000 1.006 11 R HN 0.078 nan 8.270 nan 0.000 0.452 12 K N 1.617 122.002 120.400 -0.025 0.000 2.280 12 K HA -0.133 4.188 4.320 0.001 0.000 0.202 12 K C 1.103 177.762 176.600 0.097 0.000 1.047 12 K CA 1.108 57.439 56.287 0.074 0.000 0.942 12 K CB 0.062 32.647 32.500 0.142 0.000 0.739 12 K HN 0.668 nan 8.250 nan 0.000 0.457 13 H N -1.718 117.378 119.070 0.043 0.000 2.505 13 H HA 0.233 4.790 4.556 0.001 0.000 0.286 13 H C 0.454 175.807 175.328 0.043 0.000 1.072 13 H CA -0.350 55.721 56.048 0.037 0.000 1.141 13 H CB -0.335 29.445 29.762 0.031 0.000 1.550 13 H HN -0.043 nan 8.280 nan 0.000 0.547 14 G N 1.228 109.931 108.800 -0.163 0.000 2.483 14 G HA2 0.102 4.062 3.960 0.001 0.000 0.248 14 G HA3 0.102 4.062 3.960 0.001 0.000 0.248 14 G C 0.750 175.642 174.900 -0.013 0.000 1.248 14 G CA -0.673 44.370 45.100 -0.095 0.000 0.838 14 G HN 0.289 nan 8.290 nan 0.000 0.566 15 R N 0.497 121.000 120.500 0.004 0.000 2.120 15 R HA -0.084 4.257 4.340 0.001 0.000 0.234 15 R C 2.648 178.950 176.300 0.004 0.000 1.123 15 R CA 1.683 57.791 56.100 0.013 0.000 0.975 15 R CB -0.273 30.037 30.300 0.018 0.000 0.866 15 R HN 0.568 nan 8.270 nan 0.000 0.446 16 T N 0.543 115.088 114.554 -0.015 0.000 2.821 16 T HA -0.139 4.212 4.350 0.001 0.000 0.267 16 T C 1.725 176.421 174.700 -0.006 0.000 1.046 16 T CA 1.006 63.092 62.100 -0.024 0.000 1.139 16 T CB -0.136 68.694 68.868 -0.063 0.000 0.871 16 T HN 0.286 nan 8.240 nan 0.000 0.454 17 R N 0.652 121.151 120.500 -0.002 0.000 2.096 17 R HA -0.016 4.324 4.340 0.001 0.000 0.235 17 R C 2.291 178.611 176.300 0.034 0.000 1.127 17 R CA 1.169 57.278 56.100 0.014 0.000 0.968 17 R CB -0.386 29.923 30.300 0.016 0.000 0.861 17 R HN 0.405 nan 8.270 nan 0.000 0.440 18 I N 0.446 121.038 120.570 0.036 0.000 2.252 18 I HA -0.225 3.946 4.170 0.001 0.000 0.245 18 I C 2.571 178.733 176.117 0.075 0.000 1.102 18 I CA 1.239 62.569 61.300 0.051 0.000 1.385 18 I CB -0.437 37.584 38.000 0.035 0.000 1.064 18 I HN 0.261 nan 8.210 nan 0.000 0.414 19 A N 0.869 123.723 122.820 0.057 0.000 1.877 19 A HA -0.138 4.182 4.320 0.001 0.000 0.216 19 A C 2.555 180.213 177.584 0.123 0.000 1.186 19 A CA 1.848 53.936 52.037 0.084 0.000 0.620 19 A CB -0.837 18.187 19.000 0.040 0.000 0.822 19 A HN 0.423 nan 8.150 nan 0.000 0.443 20 A N -0.913 121.948 122.820 0.068 0.000 1.902 20 A HA -0.098 4.223 4.320 0.001 0.000 0.217 20 A C 2.483 180.104 177.584 0.061 0.000 1.181 20 A CA 2.154 54.221 52.037 0.051 0.000 0.623 20 A CB -0.936 18.075 19.000 0.017 0.000 0.818 20 A HN 0.558 nan 8.150 nan 0.000 0.443 21 S N -1.947 113.796 115.700 0.072 0.000 2.382 21 S HA -0.193 4.278 4.470 0.001 0.000 0.228 21 S C 1.882 176.533 174.600 0.084 0.000 1.027 21 S CA 1.592 59.831 58.200 0.066 0.000 0.991 21 S CB -0.536 62.704 63.200 0.067 0.000 0.823 21 S HN 0.683 nan 8.310 nan 0.000 0.469 22 Y N 1.869 122.174 120.300 0.009 0.000 2.181 22 Y HA -0.035 4.515 4.550 0.001 0.000 0.288 22 Y C 1.824 177.739 175.900 0.024 0.000 1.146 22 Y CA 1.742 59.846 58.100 0.007 0.000 1.164 22 Y CB -0.412 38.056 38.460 0.014 0.000 0.982 22 Y HN 0.296 nan 8.280 nan 0.000 0.515 23 I N 0.213 120.789 120.570 0.010 0.000 2.202 23 I HA -0.285 3.885 4.170 0.001 0.000 0.242 23 I C 2.686 178.799 176.117 -0.008 0.000 1.091 23 I CA 1.223 62.525 61.300 0.002 0.000 1.368 23 I CB -0.874 37.173 38.000 0.078 0.000 1.058 23 I HN 0.326 nan 8.210 nan 0.000 0.410 24 A N 0.761 123.569 122.820 -0.019 0.000 1.972 24 A HA -0.134 4.187 4.320 0.001 0.000 0.219 24 A C 2.488 180.021 177.584 -0.085 0.000 1.169 24 A CA 1.930 53.953 52.037 -0.024 0.000 0.635 24 A CB -0.646 18.349 19.000 -0.008 0.000 0.810 24 A HN 0.458 nan 8.150 nan 0.000 0.446 25 A N -0.992 121.740 122.820 -0.147 0.000 1.898 25 A HA 0.160 4.481 4.320 0.001 0.000 0.214 25 A C 2.043 179.351 177.584 -0.459 0.000 1.183 25 A CA 1.406 53.317 52.037 -0.210 0.000 0.622 25 A CB -0.484 18.434 19.000 -0.136 0.000 0.824 25 A HN 0.526 nan 8.150 nan 0.000 0.444 26 L N -1.799 119.091 121.223 -0.555 0.000 2.156 26 L HA 0.012 4.353 4.340 0.001 0.000 0.208 26 L C 1.390 177.686 176.870 -0.957 0.000 1.095 26 L CA 1.659 56.030 54.840 -0.782 0.000 0.770 26 L CB -0.436 41.044 42.059 -0.966 0.000 0.914 26 L HN 0.489 nan 8.230 nan 0.000 0.439 27 Y N -1.296 118.722 120.300 -0.470 0.000 2.555 27 Y HA 0.241 4.792 4.550 0.001 0.000 0.259 27 Y C 0.159 175.959 175.900 -0.167 0.000 1.179 27 Y CA -0.739 57.195 58.100 -0.276 0.000 1.230 27 Y CB -0.273 38.101 38.460 -0.143 0.000 1.146 27 Y HN 0.178 nan 8.280 nan 0.000 0.526 28 H N 0.358 119.440 119.070 0.020 0.000 2.592 28 H HA -0.155 4.402 4.556 0.001 0.000 0.323 28 H C 0.479 175.822 175.328 0.026 0.000 1.117 28 H CA 1.052 57.105 56.048 0.007 0.000 1.120 28 H CB -1.753 28.006 29.762 -0.006 0.000 1.561 28 H HN 0.415 nan 8.280 nan 0.000 0.409 29 T N -2.720 111.883 114.554 0.081 0.000 2.948 29 T HA 0.361 4.711 4.350 0.001 0.000 0.285 29 T C 0.303 175.020 174.700 0.028 0.000 1.019 29 T CA -0.929 61.203 62.100 0.052 0.000 1.013 29 T CB 3.021 71.905 68.868 0.028 0.000 1.117 29 T HN 0.186 nan 8.240 nan 0.000 0.533 30 D N 0.004 120.409 120.400 0.009 0.000 2.382 30 D HA 0.327 4.967 4.640 0.001 0.000 0.240 30 D C -0.931 175.355 176.300 -0.023 0.000 1.146 30 D CA -0.386 53.609 54.000 -0.009 0.000 0.897 30 D CB 0.655 41.441 40.800 -0.024 0.000 1.197 30 D HN 0.504 nan 8.370 nan 0.000 0.432 31 L N 4.183 125.387 121.223 -0.031 0.000 2.406 31 L HA 0.488 4.828 4.340 0.001 0.000 0.272 31 L C -1.283 175.539 176.870 -0.080 0.000 0.980 31 L CA -0.460 54.355 54.840 -0.042 0.000 0.831 31 L CB 1.381 43.431 42.059 -0.014 0.000 1.253 31 L HN 0.410 nan 8.230 nan 0.000 0.406 32 I N 4.495 124.987 120.570 -0.131 0.000 2.328 32 I HA 0.298 4.469 4.170 0.001 0.000 0.287 32 I C -0.807 175.226 176.117 -0.140 0.000 1.012 32 I CA -0.399 60.754 61.300 -0.245 0.000 1.195 32 I CB 1.395 39.142 38.000 -0.422 0.000 1.350 32 I HN 0.549 nan 8.210 nan 0.000 0.464 33 D N 6.860 127.231 120.400 -0.049 0.000 2.427 33 D HA 0.195 4.836 4.640 0.001 0.000 0.226 33 D C 0.579 176.942 176.300 0.105 0.000 1.076 33 D CA -0.484 53.532 54.000 0.027 0.000 0.849 33 D CB 1.509 42.337 40.800 0.047 0.000 1.052 33 D HN 0.257 nan 8.370 nan 0.000 0.515 34 L N 3.004 124.280 121.223 0.088 0.000 2.456 34 L HA -0.090 4.250 4.340 0.001 0.000 0.224 34 L C 2.377 179.321 176.870 0.124 0.000 1.148 34 L CA 1.008 55.937 54.840 0.148 0.000 0.825 34 L CB -0.849 41.275 42.059 0.109 0.000 0.937 34 L HN 0.481 nan 8.230 nan 0.000 0.450 35 S N -0.490 115.264 115.700 0.090 0.000 2.481 35 S HA -0.123 4.348 4.470 0.001 0.000 0.231 35 S C 1.463 176.113 174.600 0.083 0.000 0.996 35 S CA 1.086 59.330 58.200 0.072 0.000 0.942 35 S CB -0.060 63.170 63.200 0.050 0.000 0.768 35 S HN 0.654 nan 8.310 nan 0.000 0.520 36 E N -0.740 119.525 120.200 0.108 0.000 2.603 36 E HA 0.293 4.643 4.350 0.001 0.000 0.218 36 E C 0.274 176.941 176.600 0.111 0.000 0.878 36 E CA -0.621 55.835 56.400 0.094 0.000 1.348 36 E CB -0.779 28.970 29.700 0.083 0.000 1.318 36 E HN 0.384 nan 8.360 nan 0.000 0.673 37 F N 2.999 122.957 119.950 0.013 0.000 2.661 37 F HA 0.314 4.842 4.527 0.001 0.000 0.356 37 F C -0.541 175.263 175.800 0.006 0.000 1.244 37 F CA -0.714 57.289 58.000 0.004 0.000 1.290 37 F CB 0.264 39.266 39.000 0.002 0.000 1.677 37 F HN -0.220 nan 8.300 nan 0.000 0.649 38 V N 6.313 126.156 119.914 -0.118 0.000 2.432 38 V HA 0.180 4.301 4.120 0.001 0.000 0.271 38 V C 0.379 176.372 176.094 -0.167 0.000 1.046 38 V CA -0.443 61.816 62.300 -0.069 0.000 0.945 38 V CB 0.993 32.796 31.823 -0.034 0.000 0.992 38 V HN 0.430 nan 8.190 nan 0.000 0.471 39 L N 6.475 127.661 121.223 -0.061 0.000 2.332 39 L HA 0.584 4.924 4.340 0.001 0.000 0.269 39 L C -2.056 174.835 176.870 0.035 0.000 1.016 39 L CA -1.850 52.937 54.840 -0.088 0.000 0.809 39 L CB 1.539 43.561 42.059 -0.062 0.000 1.280 39 L HN 0.454 nan 8.230 nan 0.000 0.447 40 P HA 0.115 nan 4.420 nan 0.000 0.274 40 P C -0.928 176.562 177.300 0.318 0.000 1.237 40 P CA -0.479 62.714 63.100 0.155 0.000 0.793 40 P CB 0.532 32.321 31.700 0.147 0.000 0.977 41 V N 3.088 123.136 119.914 0.223 0.000 2.450 41 V HA -0.038 4.083 4.120 0.001 0.000 0.281 41 V C 0.618 176.839 176.094 0.212 0.000 1.019 41 V CA -0.094 62.337 62.300 0.219 0.000 1.062 41 V CB -1.190 30.706 31.823 0.122 0.000 0.979 41 V HN 0.438 nan 8.190 nan 0.000 0.477 42 F N 6.671 126.609 119.950 -0.021 0.000 2.579 42 F HA -0.025 4.503 4.527 0.002 0.000 0.397 42 F C 1.175 176.882 175.800 -0.155 0.000 1.027 42 F CA 0.486 58.262 58.000 -0.373 0.000 1.217 42 F CB 0.407 38.940 39.000 -0.779 0.000 0.986 42 F HN 0.751 nan 8.300 nan 0.000 0.551 43 N N 3.146 121.355 118.700 -0.817 0.000 2.143 43 N HA 0.188 4.929 4.740 0.001 0.000 0.222 43 N C 0.854 175.877 175.510 -0.812 0.000 1.264 43 N CA 0.234 52.917 53.050 -0.611 0.000 0.897 43 N CB 0.395 38.725 38.487 -0.261 0.000 1.092 43 N HN 0.943 nan 8.380 nan 0.000 0.516 44 G N 0.043 107.906 108.800 -1.563 0.000 2.179 44 G HA2 -0.288 3.673 3.960 0.001 0.000 0.257 44 G HA3 -0.288 3.673 3.960 0.001 0.000 0.257 44 G C -0.678 174.026 174.900 -0.327 0.000 1.010 44 G CA 0.346 44.908 45.100 -0.897 0.000 0.736 44 G HN 0.520 nan 8.290 nan 0.000 0.513 45 E N -0.563 119.474 120.200 -0.271 0.000 2.214 45 E HA 0.623 4.974 4.350 0.001 0.000 0.274 45 E C 1.435 178.017 176.600 -0.030 0.000 0.977 45 E CA -0.289 56.045 56.400 -0.109 0.000 0.827 45 E CB 1.439 31.084 29.700 -0.092 0.000 1.130 45 E HN 0.323 nan 8.360 nan 0.000 0.394 46 A N 3.209 126.028 122.820 -0.003 0.000 1.917 46 A HA -0.254 4.067 4.320 0.001 0.000 0.219 46 A C 1.890 179.497 177.584 0.038 0.000 1.182 46 A CA 1.822 53.875 52.037 0.027 0.000 0.633 46 A CB -0.526 18.486 19.000 0.020 0.000 0.819 46 A HN 0.758 nan 8.150 nan 0.000 0.448 47 E N 0.175 120.389 120.200 0.023 0.000 2.265 47 E HA -0.259 4.092 4.350 0.001 0.000 0.196 47 E C 1.697 178.324 176.600 0.046 0.000 0.996 47 E CA 1.350 57.766 56.400 0.026 0.000 0.832 47 E CB -0.610 29.097 29.700 0.012 0.000 0.756 47 E HN 0.803 nan 8.360 nan 0.000 0.491 48 Q N 0.629 120.472 119.800 0.072 0.000 2.224 48 Q HA -0.024 4.317 4.340 0.001 0.000 0.203 48 Q C 2.047 178.139 176.000 0.154 0.000 0.970 48 Q CA 1.344 57.230 55.803 0.138 0.000 0.865 48 Q CB 0.062 28.946 28.738 0.243 0.000 0.922 48 Q HN 0.256 nan 8.270 nan 0.000 0.445 49 S N 0.741 116.527 115.700 0.143 0.000 2.453 49 S HA -0.087 4.384 4.470 0.001 0.000 0.231 49 S C 1.359 176.001 174.600 0.071 0.000 1.005 49 S CA 0.721 59.000 58.200 0.131 0.000 0.949 49 S CB 0.039 63.313 63.200 0.123 0.000 0.774 49 S HN 0.252 nan 8.310 nan 0.000 0.510 50 E N 0.614 120.844 120.200 0.051 0.000 2.371 50 E HA 0.155 4.506 4.350 0.001 0.000 0.194 50 E C -0.197 176.410 176.600 0.012 0.000 1.012 50 E CA -0.045 56.372 56.400 0.028 0.000 0.860 50 E CB -0.219 29.494 29.700 0.021 0.000 0.811 50 E HN 0.225 nan 8.360 nan 0.000 0.502 51 L N 1.318 122.545 121.223 0.007 0.000 2.540 51 L HA -0.107 4.233 4.340 0.001 0.000 0.276 51 L C 1.341 178.190 176.870 -0.034 0.000 1.212 51 L CA 0.340 55.166 54.840 -0.024 0.000 0.893 51 L CB 0.126 42.154 42.059 -0.051 0.000 1.138 51 L HN 0.117 nan 8.230 nan 0.000 0.491 52 L N 2.888 124.088 121.223 -0.038 0.000 2.083 52 L HA -0.196 4.145 4.340 0.001 0.000 0.209 52 L C 2.183 179.029 176.870 -0.040 0.000 1.083 52 L CA 1.589 56.411 54.840 -0.031 0.000 0.752 52 L CB -1.002 41.039 42.059 -0.029 0.000 0.899 52 L HN 0.755 nan 8.230 nan 0.000 0.433 53 K N -0.433 119.913 120.400 -0.091 0.000 2.103 53 K HA -0.086 4.235 4.320 0.001 0.000 0.204 53 K C 2.092 178.645 176.600 -0.078 0.000 1.052 53 K CA 0.668 56.876 56.287 -0.132 0.000 0.945 53 K CB 0.217 32.533 32.500 -0.306 0.000 0.722 53 K HN 0.061 nan 8.250 nan 0.000 0.443 54 V N 1.509 121.340 119.914 -0.137 0.000 2.343 54 V HA -0.259 3.861 4.120 0.001 0.000 0.247 54 V C 2.197 178.282 176.094 -0.015 0.000 1.051 54 V CA 1.719 63.932 62.300 -0.146 0.000 1.036 54 V CB -0.440 31.275 31.823 -0.179 0.000 0.654 54 V HN 0.408 nan 8.190 nan 0.000 0.451 55 Q N -0.373 119.426 119.800 -0.001 0.000 2.084 55 Q HA -0.263 4.077 4.340 0.001 0.000 0.202 55 Q C 2.350 178.367 176.000 0.028 0.000 0.978 55 Q CA 1.853 57.667 55.803 0.019 0.000 0.844 55 Q CB -0.188 28.558 28.738 0.013 0.000 0.898 55 Q HN 0.731 nan 8.270 nan 0.000 0.426 56 E N 0.962 121.190 120.200 0.047 0.000 2.077 56 E HA -0.193 4.158 4.350 0.001 0.000 0.193 56 E C 2.047 178.698 176.600 0.086 0.000 0.989 56 E CA 0.535 56.982 56.400 0.078 0.000 0.800 56 E CB -0.059 29.718 29.700 0.129 0.000 0.746 56 E HN 0.323 nan 8.360 nan 0.000 0.452 57 L N 0.816 122.125 121.223 0.144 0.000 1.990 57 L HA -0.266 4.075 4.340 0.001 0.000 0.213 57 L C 2.399 179.267 176.870 -0.004 0.000 1.072 57 L CA 1.806 56.696 54.840 0.083 0.000 0.755 57 L CB -0.252 41.895 42.059 0.146 0.000 0.889 57 L HN 0.156 nan 8.230 nan 0.000 0.432 58 K N -0.693 119.713 120.400 0.010 0.000 2.009 58 K HA -0.239 4.081 4.320 0.001 0.000 0.210 58 K C 2.041 178.607 176.600 -0.057 0.000 1.049 58 K CA 1.778 58.050 56.287 -0.025 0.000 0.929 58 K CB -0.240 32.264 32.500 0.008 0.000 0.714 58 K HN 0.456 nan 8.250 nan 0.000 0.440 59 Q N 0.502 120.284 119.800 -0.030 0.000 2.045 59 Q HA -0.199 4.142 4.340 0.001 0.000 0.206 59 Q C 2.193 178.159 176.000 -0.056 0.000 0.991 59 Q CA 1.713 57.495 55.803 -0.035 0.000 0.851 59 Q CB -0.158 28.572 28.738 -0.013 0.000 0.911 59 Q HN 0.276 nan 8.270 nan 0.000 0.418 60 R N -0.270 120.195 120.500 -0.059 0.000 2.115 60 R HA -0.080 4.261 4.340 0.001 0.000 0.230 60 R C 2.317 178.550 176.300 -0.112 0.000 1.111 60 R CA 1.083 57.137 56.100 -0.076 0.000 0.976 60 R CB -0.228 30.022 30.300 -0.084 0.000 0.870 60 R HN 0.093 nan 8.270 nan 0.000 0.445 61 V N 0.168 119.990 119.914 -0.154 0.000 2.307 61 V HA -0.233 3.888 4.120 0.001 0.000 0.245 61 V C 2.451 178.390 176.094 -0.258 0.000 1.045 61 V CA 2.275 64.427 62.300 -0.247 0.000 1.024 61 V CB -0.485 31.104 31.823 -0.389 0.000 0.651 61 V HN 0.417 nan 8.190 nan 0.000 0.449 62 T N -0.913 113.512 114.554 -0.214 0.000 2.915 62 T HA -0.225 4.126 4.350 0.001 0.000 0.269 62 T C 1.923 176.562 174.700 -0.102 0.000 1.071 62 T CA 1.862 63.863 62.100 -0.165 0.000 1.132 62 T CB -0.175 68.621 68.868 -0.121 0.000 0.878 62 T HN 0.501 nan 8.240 nan 0.000 0.479 63 K N 0.471 120.819 120.400 -0.086 0.000 2.103 63 K HA 0.248 4.569 4.320 0.001 0.000 0.204 63 K C 0.984 177.555 176.600 -0.048 0.000 1.052 63 K CA 0.625 56.879 56.287 -0.055 0.000 0.945 63 K CB -0.347 32.127 32.500 -0.045 0.000 0.722 63 K HN 0.394 nan 8.250 nan 0.000 0.443 64 A N 2.422 125.205 122.820 -0.062 0.000 2.531 64 A HA -0.037 4.284 4.320 0.001 0.000 0.236 64 A C 0.387 177.954 177.584 -0.028 0.000 1.062 64 A CA 0.344 52.354 52.037 -0.044 0.000 0.760 64 A CB 0.160 19.128 19.000 -0.054 0.000 0.995 64 A HN 0.599 nan 8.150 nan 0.000 0.501 65 D N 0.463 120.857 120.400 -0.009 0.000 2.346 65 D HA 0.373 5.013 4.640 0.001 0.000 0.206 65 D C 0.333 176.645 176.300 0.020 0.000 1.001 65 D CA 0.949 54.953 54.000 0.007 0.000 0.871 65 D CB 0.029 40.836 40.800 0.011 0.000 0.943 65 D HN 0.813 nan 8.370 nan 0.000 0.518 66 A N -0.225 122.602 122.820 0.010 0.000 2.589 66 A HA 0.638 4.959 4.320 0.001 0.000 0.296 66 A C -1.632 175.954 177.584 0.003 0.000 1.062 66 A CA -0.819 51.227 52.037 0.016 0.000 0.686 66 A CB 1.127 20.134 19.000 0.012 0.000 1.282 66 A HN 0.103 nan 8.150 nan 0.000 0.404 67 I N 1.479 122.056 120.570 0.012 0.000 2.499 67 I HA 0.385 4.556 4.170 0.001 0.000 0.288 67 I C -0.858 175.252 176.117 -0.010 0.000 1.048 67 I CA -1.002 60.305 61.300 0.012 0.000 1.062 67 I CB 2.221 40.262 38.000 0.069 0.000 1.238 67 I HN 0.330 nan 8.210 nan 0.000 0.426 68 V N 6.844 126.740 119.914 -0.030 0.000 2.334 68 V HA 0.221 4.341 4.120 0.001 0.000 0.267 68 V C -0.162 175.913 176.094 -0.032 0.000 1.040 68 V CA -0.468 61.805 62.300 -0.045 0.000 0.866 68 V CB 1.233 33.018 31.823 -0.064 0.000 1.019 68 V HN 0.382 nan 8.190 nan 0.000 0.468 69 L N 7.471 128.675 121.223 -0.033 0.000 2.259 69 L HA 0.554 4.895 4.340 0.001 0.000 0.288 69 L C -0.531 176.309 176.870 -0.049 0.000 1.051 69 L CA 0.236 55.056 54.840 -0.033 0.000 0.824 69 L CB 0.774 42.812 42.059 -0.036 0.000 1.206 69 L HN 0.444 nan 8.230 nan 0.000 0.429 70 L N 4.185 125.381 121.223 -0.047 0.000 2.334 70 L HA 0.773 5.114 4.340 0.001 0.000 0.275 70 L C 0.120 176.945 176.870 -0.075 0.000 1.036 70 L CA 0.011 54.818 54.840 -0.056 0.000 0.807 70 L CB 1.816 43.851 42.059 -0.041 0.000 1.231 70 L HN 0.627 nan 8.230 nan 0.000 0.438 71 S N 2.261 117.902 115.700 -0.099 0.000 2.535 71 S HA 0.703 5.174 4.470 0.001 0.000 0.272 71 S C -2.950 171.533 174.600 -0.195 0.000 1.149 71 S CA -1.055 57.056 58.200 -0.149 0.000 0.888 71 S CB 1.982 65.096 63.200 -0.144 0.000 1.110 71 S HN 0.306 nan 8.310 nan 0.000 0.463 72 P HA 0.237 nan 4.420 nan 0.000 0.274 72 P C -1.056 176.005 177.300 -0.399 0.000 1.246 72 P CA -0.254 62.626 63.100 -0.368 0.000 0.795 72 P CB 0.371 31.715 31.700 -0.593 0.000 1.006 73 E N 1.332 121.396 120.200 -0.227 0.000 2.044 73 E HA 0.162 4.513 4.350 0.001 0.000 0.282 73 E C -1.079 175.516 176.600 -0.008 0.000 1.031 73 E CA -0.391 55.936 56.400 -0.122 0.000 0.824 73 E CB -0.161 29.517 29.700 -0.037 0.000 1.076 73 E HN 0.393 nan 8.360 nan 0.000 0.395 74 Y N 3.966 124.203 120.300 -0.104 0.000 2.385 74 Y HA 0.155 4.706 4.550 0.001 0.000 0.341 74 Y C -0.025 175.773 175.900 -0.169 0.000 0.965 74 Y CA -1.430 56.529 58.100 -0.234 0.000 1.180 74 Y CB 0.806 39.132 38.460 -0.223 0.000 1.139 74 Y HN 0.633 nan 8.280 nan 0.000 0.502 75 H N 1.313 120.477 119.070 0.157 0.000 2.677 75 H HA -0.186 4.371 4.556 0.001 0.000 0.321 75 H C 0.562 175.926 175.328 0.060 0.000 1.171 75 H CA 0.505 56.601 56.048 0.080 0.000 1.139 75 H CB -1.796 28.002 29.762 0.060 0.000 1.515 75 H HN 0.842 nan 8.280 nan 0.000 0.423 76 S N -2.314 113.463 115.700 0.128 0.000 3.641 76 S HA -0.105 4.366 4.470 0.001 0.000 0.346 76 S C 1.062 175.694 174.600 0.053 0.000 1.074 76 S CA 1.165 59.409 58.200 0.073 0.000 1.026 76 S CB -1.018 62.222 63.200 0.066 0.000 0.908 76 S HN 1.332 nan 8.310 nan 0.000 0.479 77 G N -0.034 108.795 108.800 0.049 0.000 2.608 77 G HA2 0.629 4.590 3.960 0.001 0.000 0.291 77 G HA3 0.629 4.590 3.960 0.001 0.000 0.291 77 G C -0.459 174.430 174.900 -0.018 0.000 1.425 77 G CA -0.503 44.609 45.100 0.020 0.000 0.787 77 G HN 0.560 nan 8.290 nan 0.000 0.484 78 M N 0.493 120.067 119.600 -0.042 0.000 2.207 78 M HA 0.542 5.023 4.480 0.001 0.000 0.311 78 M C 0.805 177.063 176.300 -0.070 0.000 1.127 78 M CA -0.174 55.072 55.300 -0.090 0.000 1.181 78 M CB 0.708 33.261 32.600 -0.078 0.000 1.409 78 M HN 0.776 nan 8.290 nan 0.000 0.461 79 S N 1.309 116.918 115.700 -0.152 0.000 2.560 79 S HA 0.241 4.711 4.470 0.001 0.000 0.284 79 S C 1.134 175.781 174.600 0.078 0.000 1.327 79 S CA -0.383 57.796 58.200 -0.035 0.000 1.055 79 S CB 0.707 63.824 63.200 -0.139 0.000 0.868 79 S HN 0.933 nan 8.310 nan 0.000 0.506 80 G N 1.804 110.702 108.800 0.163 0.000 2.450 80 G HA2 -0.045 3.915 3.960 0.001 0.000 0.220 80 G HA3 -0.045 3.915 3.960 0.001 0.000 0.220 80 G C 1.503 176.469 174.900 0.110 0.000 1.130 80 G CA 0.680 45.852 45.100 0.121 0.000 0.760 80 G HN 1.117 nan 8.290 nan 0.000 0.557 81 A N 0.367 123.262 122.820 0.125 0.000 1.902 81 A HA 0.068 4.389 4.320 0.001 0.000 0.217 81 A C 2.330 179.981 177.584 0.111 0.000 1.181 81 A CA 1.669 53.781 52.037 0.124 0.000 0.623 81 A CB -0.393 18.682 19.000 0.126 0.000 0.818 81 A HN 0.443 nan 8.150 nan 0.000 0.443 82 L N -0.429 120.834 121.223 0.067 0.000 2.027 82 L HA -0.048 4.292 4.340 0.001 0.000 0.206 82 L C 2.214 179.111 176.870 0.044 0.000 1.074 82 L CA 2.607 57.474 54.840 0.045 0.000 0.745 82 L CB -0.577 41.477 42.059 -0.009 0.000 0.898 82 L HN 0.291 nan 8.230 nan 0.000 0.433 83 K N 0.134 120.550 120.400 0.026 0.000 2.097 83 K HA -0.220 4.101 4.320 0.001 0.000 0.206 83 K C 2.041 178.648 176.600 0.011 0.000 1.049 83 K CA 1.778 58.065 56.287 -0.000 0.000 0.933 83 K CB -0.627 31.870 32.500 -0.005 0.000 0.717 83 K HN 0.478 nan 8.250 nan 0.000 0.442 84 N N -0.121 118.619 118.700 0.066 0.000 2.120 84 N HA -0.121 4.620 4.740 0.001 0.000 0.188 84 N C 1.446 177.085 175.510 0.215 0.000 1.024 84 N CA 1.665 54.778 53.050 0.105 0.000 0.852 84 N CB -0.332 38.261 38.487 0.176 0.000 1.003 84 N HN 0.268 nan 8.380 nan 0.000 0.424 85 A N 0.425 123.400 122.820 0.257 0.000 1.902 85 A HA -0.041 4.280 4.320 0.001 0.000 0.217 85 A C 2.244 180.004 177.584 0.294 0.000 1.181 85 A CA 1.039 53.288 52.037 0.353 0.000 0.623 85 A CB -0.785 18.355 19.000 0.234 0.000 0.818 85 A HN 0.375 nan 8.150 nan 0.000 0.443 86 L N -0.487 120.816 121.223 0.133 0.000 2.201 86 L HA -0.148 4.193 4.340 0.001 0.000 0.212 86 L C 1.592 178.444 176.870 -0.029 0.000 1.105 86 L CA 1.003 55.883 54.840 0.067 0.000 0.775 86 L CB -0.607 41.425 42.059 -0.046 0.000 0.913 86 L HN 0.266 nan 8.230 nan 0.000 0.440 87 D N -0.093 120.205 120.400 -0.170 0.000 2.264 87 D HA -0.141 4.499 4.640 0.001 0.000 0.208 87 D C 1.927 177.791 176.300 -0.727 0.000 0.966 87 D CA 1.217 54.889 54.000 -0.548 0.000 0.864 87 D CB -0.062 40.262 40.800 -0.793 0.000 0.933 87 D HN 0.274 nan 8.370 nan 0.000 0.499 88 F N 0.159 119.974 119.950 -0.225 0.000 2.558 88 F HA 0.095 4.622 4.527 0.001 0.000 0.298 88 F C 1.353 177.158 175.800 0.010 0.000 1.119 88 F CA 0.259 58.238 58.000 -0.036 0.000 1.451 88 F CB 0.176 39.240 39.000 0.107 0.000 1.091 88 F HN -0.158 nan 8.300 nan 0.000 0.563 89 L N -1.436 119.892 121.223 0.175 0.000 2.492 89 L HA 0.600 4.941 4.340 0.001 0.000 0.263 89 L C 0.323 177.278 176.870 0.141 0.000 1.062 89 L CA -0.674 54.284 54.840 0.196 0.000 0.817 89 L CB 1.347 43.611 42.059 0.343 0.000 1.441 89 L HN -0.069 nan 8.230 nan 0.000 0.493 90 S N -2.388 113.432 115.700 0.199 0.000 2.724 90 S HA 0.131 4.601 4.470 0.001 0.000 0.278 90 S C 0.354 175.084 174.600 0.217 0.000 1.190 90 S CA -0.003 58.288 58.200 0.151 0.000 0.860 90 S CB 0.834 64.081 63.200 0.078 0.000 1.206 90 S HN 0.626 nan 8.310 nan 0.000 0.507 91 S N -0.199 115.583 115.700 0.137 0.000 2.469 91 S HA -0.125 4.346 4.470 0.001 0.000 0.238 91 S C 1.398 176.025 174.600 0.044 0.000 0.998 91 S CA 1.375 59.648 58.200 0.121 0.000 0.957 91 S CB -0.810 62.434 63.200 0.073 0.000 0.764 91 S HN 0.773 nan 8.310 nan 0.000 0.514 92 E N 0.911 121.128 120.200 0.028 0.000 2.160 92 E HA -0.228 4.122 4.350 0.001 0.000 0.195 92 E C 1.693 178.267 176.600 -0.044 0.000 0.991 92 E CA 1.315 57.706 56.400 -0.014 0.000 0.810 92 E CB -0.051 29.648 29.700 -0.000 0.000 0.742 92 E HN 0.666 nan 8.360 nan 0.000 0.466 93 Q N -1.634 118.129 119.800 -0.062 0.000 2.378 93 Q HA 0.144 4.485 4.340 0.001 0.000 0.216 93 Q C 0.795 176.584 176.000 -0.351 0.000 0.892 93 Q CA 0.420 56.081 55.803 -0.237 0.000 0.931 93 Q CB 0.398 28.915 28.738 -0.368 0.000 1.086 93 Q HN 0.253 nan 8.270 nan 0.000 0.528 94 F N 0.211 120.153 119.950 -0.014 0.000 2.724 94 F HA 0.244 4.772 4.527 0.001 0.000 0.306 94 F C 0.572 176.370 175.800 -0.003 0.000 1.100 94 F CA -0.559 57.440 58.000 -0.002 0.000 1.255 94 F CB 0.692 39.695 39.000 0.004 0.000 1.072 94 F HN -0.229 nan 8.300 nan 0.000 0.589 95 K N 0.896 121.342 120.400 0.077 0.000 2.466 95 K HA -0.153 4.168 4.320 0.001 0.000 0.278 95 K C -0.329 176.253 176.600 -0.029 0.000 1.048 95 K CA 0.381 56.593 56.287 -0.124 0.000 1.088 95 K CB -0.150 32.111 32.500 -0.397 0.000 0.884 95 K HN 0.204 nan 8.250 nan 0.000 0.478 96 Y N -0.241 120.149 120.300 0.151 0.000 4.753 96 Y HA -0.294 4.257 4.550 0.001 0.000 0.232 96 Y C 0.056 176.020 175.900 0.108 0.000 1.029 96 Y CA 1.118 59.295 58.100 0.128 0.000 1.996 96 Y CB -2.050 36.450 38.460 0.067 0.000 1.602 96 Y HN 0.601 nan 8.280 nan 0.000 0.621 97 K N 2.705 123.249 120.400 0.240 0.000 2.383 97 K HA 0.282 4.603 4.320 0.001 0.000 0.286 97 K C -2.647 174.050 176.600 0.161 0.000 1.051 97 K CA -1.616 54.778 56.287 0.179 0.000 0.974 97 K CB 0.596 33.204 32.500 0.179 0.000 0.968 97 K HN -0.107 nan 8.250 nan 0.000 0.475 98 P HA -0.005 nan 4.420 nan 0.000 0.267 98 P C -1.206 176.117 177.300 0.038 0.000 1.209 98 P CA -0.187 62.958 63.100 0.075 0.000 0.763 98 P CB 0.801 32.558 31.700 0.095 0.000 0.816 99 V N 3.231 123.137 119.914 -0.014 0.000 2.638 99 V HA 0.702 4.822 4.120 0.001 0.000 0.306 99 V C -0.107 175.935 176.094 -0.086 0.000 1.052 99 V CA -0.872 61.414 62.300 -0.022 0.000 0.885 99 V CB 2.048 33.873 31.823 0.003 0.000 0.999 99 V HN 0.556 nan 8.190 nan 0.000 0.424 100 A N 5.546 128.319 122.820 -0.078 0.000 2.318 100 A HA 0.902 5.223 4.320 0.001 0.000 0.324 100 A C -0.857 176.678 177.584 -0.081 0.000 1.170 100 A CA -0.527 51.451 52.037 -0.098 0.000 0.810 100 A CB 0.818 19.759 19.000 -0.098 0.000 1.198 100 A HN 0.801 nan 8.150 nan 0.000 0.484 101 L N 2.385 123.556 121.223 -0.086 0.000 2.325 101 L HA 0.674 5.015 4.340 0.001 0.000 0.279 101 L C -0.484 176.344 176.870 -0.071 0.000 1.054 101 L CA -0.506 54.287 54.840 -0.077 0.000 0.804 101 L CB 1.454 43.464 42.059 -0.081 0.000 1.200 101 L HN 0.704 nan 8.230 nan 0.000 0.436 102 L N 2.730 123.914 121.223 -0.066 0.000 2.516 102 L HA 0.784 5.124 4.340 0.001 0.000 0.267 102 L C -1.056 175.776 176.870 -0.064 0.000 0.957 102 L CA -0.204 54.599 54.840 -0.062 0.000 0.860 102 L CB 1.788 43.816 42.059 -0.052 0.000 1.265 102 L HN 0.751 nan 8.230 nan 0.000 0.403 103 A N 4.484 127.267 122.820 -0.063 0.000 2.350 103 A HA 0.819 5.140 4.320 0.001 0.000 0.324 103 A C -1.321 176.231 177.584 -0.053 0.000 1.118 103 A CA -0.514 51.482 52.037 -0.067 0.000 0.783 103 A CB 1.941 20.903 19.000 -0.065 0.000 1.236 103 A HN 0.406 nan 8.150 nan 0.000 0.457 104 V N 1.737 121.615 119.914 -0.061 0.000 2.357 104 V HA 0.671 4.792 4.120 0.001 0.000 0.284 104 V C 0.438 176.513 176.094 -0.031 0.000 1.018 104 V CA -0.165 62.114 62.300 -0.034 0.000 0.841 104 V CB 0.912 32.714 31.823 -0.034 0.000 0.991 104 V HN 1.201 nan 8.190 nan 0.000 0.437 105 A N 3.300 126.121 122.820 0.001 0.000 2.356 105 A HA 0.761 5.081 4.320 0.001 0.000 0.323 105 A C 1.217 178.816 177.584 0.026 0.000 1.119 105 A CA 0.001 52.044 52.037 0.011 0.000 0.790 105 A CB 1.598 20.605 19.000 0.013 0.000 1.273 105 A HN 0.949 nan 8.150 nan 0.000 0.452 106 G N -0.220 108.599 108.800 0.032 0.000 2.679 106 G HA2 0.461 4.421 3.960 0.001 0.000 0.212 106 G HA3 0.461 4.421 3.960 0.001 0.000 0.212 106 G C 0.846 175.760 174.900 0.024 0.000 1.137 106 G CA 1.087 46.206 45.100 0.032 0.000 0.787 106 G HN 2.100 nan 8.290 nan 0.000 0.534 107 G N -2.475 106.339 108.800 0.023 0.000 2.302 107 G HA2 0.470 4.431 3.960 0.001 0.000 0.276 107 G HA3 0.470 4.431 3.960 0.001 0.000 0.276 107 G C 0.673 175.584 174.900 0.019 0.000 1.316 107 G CA 0.351 45.462 45.100 0.017 0.000 0.988 107 G HN 1.702 nan 8.290 nan 0.000 0.479 108 G N -0.155 108.654 108.800 0.014 0.000 2.622 108 G HA2 -0.225 3.735 3.960 0.001 0.000 0.307 108 G HA3 -0.225 3.735 3.960 0.001 0.000 0.307 108 G C 0.504 175.413 174.900 0.016 0.000 1.226 108 G CA 1.282 46.391 45.100 0.015 0.000 0.997 108 G HN 1.455 nan 8.290 nan 0.000 0.551 109 D N 2.169 122.580 120.400 0.017 0.000 2.388 109 D HA 0.380 5.020 4.640 0.001 0.000 0.221 109 D C 1.248 177.558 176.300 0.016 0.000 1.133 109 D CA 0.792 54.802 54.000 0.015 0.000 0.831 109 D CB -0.137 40.671 40.800 0.013 0.000 0.962 109 D HN 0.679 nan 8.370 nan 0.000 0.502 110 G N -0.645 108.167 108.800 0.019 0.000 2.569 110 G HA2 0.430 4.390 3.960 0.001 0.000 0.249 110 G HA3 0.430 4.390 3.960 0.001 0.000 0.249 110 G C 0.996 175.902 174.900 0.010 0.000 1.216 110 G CA 0.298 45.409 45.100 0.017 0.000 0.845 110 G HN 0.250 nan 8.290 nan 0.000 0.568 111 G N 0.261 109.060 108.800 -0.000 0.000 3.131 111 G HA2 -0.238 3.723 3.960 0.001 0.000 0.198 111 G HA3 -0.238 3.723 3.960 0.001 0.000 0.198 111 G C 1.276 176.164 174.900 -0.020 0.000 1.435 111 G CA 0.341 45.434 45.100 -0.011 0.000 1.016 111 G HN 0.508 nan 8.290 nan 0.000 0.499 112 I N 2.374 122.936 120.570 -0.014 0.000 2.315 112 I HA -0.061 4.109 4.170 0.001 0.000 0.248 112 I C 2.426 178.531 176.117 -0.021 0.000 1.117 112 I CA 1.616 62.905 61.300 -0.019 0.000 1.404 112 I CB -1.147 36.844 38.000 -0.013 0.000 1.071 112 I HN 0.264 nan 8.210 nan 0.000 0.419 113 N N 1.345 120.038 118.700 -0.013 0.000 2.120 113 N HA -0.110 4.630 4.740 0.001 0.000 0.188 113 N C 1.940 177.438 175.510 -0.021 0.000 1.024 113 N CA 1.657 54.700 53.050 -0.011 0.000 0.852 113 N CB -0.168 38.321 38.487 0.004 0.000 1.003 113 N HN 0.340 nan 8.380 nan 0.000 0.424 114 A N 1.252 124.055 122.820 -0.028 0.000 1.933 114 A HA -0.042 4.279 4.320 0.001 0.000 0.218 114 A C 2.423 179.973 177.584 -0.056 0.000 1.175 114 A CA 0.826 52.835 52.037 -0.047 0.000 0.628 114 A CB -0.654 18.306 19.000 -0.066 0.000 0.814 114 A HN 0.199 nan 8.150 nan 0.000 0.444 115 L N -0.371 120.821 121.223 -0.052 0.000 2.017 115 L HA -0.216 4.124 4.340 0.001 0.000 0.208 115 L C 2.373 179.208 176.870 -0.058 0.000 1.073 115 L CA 1.424 56.229 54.840 -0.057 0.000 0.745 115 L CB -0.721 41.307 42.059 -0.052 0.000 0.894 115 L HN 0.357 nan 8.230 nan 0.000 0.432 116 N N 0.153 118.824 118.700 -0.048 0.000 2.104 116 N HA -0.232 4.508 4.740 0.001 0.000 0.190 116 N C 1.556 177.035 175.510 -0.053 0.000 1.024 116 N CA 1.475 54.497 53.050 -0.047 0.000 0.853 116 N CB -0.703 37.763 38.487 -0.036 0.000 1.008 116 N HN 0.385 nan 8.380 nan 0.000 0.424 117 N N 0.312 118.983 118.700 -0.048 0.000 2.104 117 N HA -0.126 4.615 4.740 0.001 0.000 0.190 117 N C 1.628 177.096 175.510 -0.071 0.000 1.024 117 N CA 1.001 54.020 53.050 -0.051 0.000 0.853 117 N CB 0.004 38.468 38.487 -0.040 0.000 1.008 117 N HN 0.193 nan 8.380 nan 0.000 0.424 118 M N 0.138 119.691 119.600 -0.078 0.000 2.175 118 M HA -0.104 4.376 4.480 0.001 0.000 0.264 118 M C 2.440 178.674 176.300 -0.111 0.000 1.063 118 M CA 1.023 56.264 55.300 -0.099 0.000 1.119 118 M CB -0.196 32.347 32.600 -0.095 0.000 1.377 118 M HN 0.166 nan 8.290 nan 0.000 0.415 119 R N -0.134 120.310 120.500 -0.094 0.000 2.092 119 R HA -0.109 4.231 4.340 0.001 0.000 0.231 119 R C 1.879 178.120 176.300 -0.100 0.000 1.119 119 R CA 1.817 57.859 56.100 -0.096 0.000 0.970 119 R CB -0.173 30.078 30.300 -0.081 0.000 0.864 119 R HN 0.255 nan 8.270 nan 0.000 0.440 120 T N 0.164 114.664 114.554 -0.089 0.000 2.777 120 T HA -0.076 4.275 4.350 0.001 0.000 0.266 120 T C 1.760 176.397 174.700 -0.105 0.000 1.040 120 T CA 1.352 63.400 62.100 -0.087 0.000 1.141 120 T CB -0.038 68.788 68.868 -0.069 0.000 0.868 120 T HN 0.034 nan 8.240 nan 0.000 0.444 121 V N 1.412 121.256 119.914 -0.118 0.000 2.453 121 V HA -0.090 4.030 4.120 0.001 0.000 0.247 121 V C 2.556 178.531 176.094 -0.198 0.000 1.048 121 V CA 1.122 63.335 62.300 -0.145 0.000 1.049 121 V CB -0.485 31.250 31.823 -0.145 0.000 0.672 121 V HN 0.406 nan 8.190 nan 0.000 0.457 122 M N 0.810 120.283 119.600 -0.212 0.000 2.086 122 M HA -0.148 4.333 4.480 0.001 0.000 0.261 122 M C 2.424 178.613 176.300 -0.186 0.000 1.067 122 M CA 1.984 57.126 55.300 -0.264 0.000 1.116 122 M CB -1.134 31.338 32.600 -0.214 0.000 1.348 122 M HN 0.519 nan 8.290 nan 0.000 0.407 123 R N 0.143 120.558 120.500 -0.142 0.000 2.189 123 R HA 0.042 4.382 4.340 0.001 0.000 0.223 123 R C 2.049 178.256 176.300 -0.154 0.000 1.092 123 R CA 1.688 57.707 56.100 -0.135 0.000 0.989 123 R CB -1.948 28.274 30.300 -0.129 0.000 0.876 123 R HN 0.325 nan 8.270 nan 0.000 0.457 124 G N 0.834 109.552 108.800 -0.137 0.000 2.432 124 G HA2 -0.187 3.774 3.960 0.001 0.000 0.219 124 G HA3 -0.187 3.774 3.960 0.001 0.000 0.219 124 G C 1.119 175.969 174.900 -0.082 0.000 1.135 124 G CA 0.982 46.013 45.100 -0.115 0.000 0.767 124 G HN 0.385 nan 8.290 nan 0.000 0.550 125 V N -4.836 115.024 119.914 -0.090 0.000 3.249 125 V HA 0.458 4.579 4.120 0.001 0.000 0.338 125 V C 0.869 177.038 176.094 0.125 0.000 1.363 125 V CA -0.776 61.522 62.300 -0.004 0.000 1.205 125 V CB -1.132 30.645 31.823 -0.078 0.000 1.164 125 V HN 0.338 nan 8.190 nan 0.000 0.458 126 Y N -0.249 120.008 120.300 -0.071 0.000 4.569 126 Y HA -0.252 4.299 4.550 0.002 0.000 0.237 126 Y C 1.137 177.012 175.900 -0.042 0.000 1.090 126 Y CA -0.038 58.013 58.100 -0.083 0.000 2.052 126 Y CB -1.477 36.892 38.460 -0.152 0.000 1.621 126 Y HN 0.775 nan 8.280 nan 0.000 0.682 127 A N 0.861 123.758 122.820 0.128 0.000 2.366 127 A HA 0.456 4.777 4.320 0.001 0.000 0.249 127 A C 0.570 178.229 177.584 0.125 0.000 1.084 127 A CA 0.246 52.371 52.037 0.147 0.000 0.794 127 A CB 0.205 19.242 19.000 0.063 0.000 1.034 127 A HN 0.441 nan 8.150 nan 0.000 0.491 128 N N 1.275 120.064 118.700 0.149 0.000 2.801 128 N HA 0.319 5.060 4.740 0.001 0.000 0.235 128 N C -0.969 174.531 175.510 -0.018 0.000 1.069 128 N CA -0.241 52.873 53.050 0.108 0.000 0.946 128 N CB 0.180 38.776 38.487 0.183 0.000 1.212 128 N HN 0.272 nan 8.380 nan 0.000 0.509 129 V N 5.055 124.932 119.914 -0.062 0.000 2.470 129 V HA 0.139 4.260 4.120 0.001 0.000 0.276 129 V C 1.287 177.241 176.094 -0.233 0.000 1.040 129 V CA -0.720 61.502 62.300 -0.129 0.000 1.008 129 V CB -0.238 31.520 31.823 -0.108 0.000 0.990 129 V HN 0.499 nan 8.190 nan 0.000 0.477 130 I N 3.915 124.269 120.570 -0.360 0.000 2.779 130 I HA 0.279 4.450 4.170 0.001 0.000 0.285 130 I C -1.454 174.473 176.117 -0.317 0.000 1.134 130 I CA -1.464 59.480 61.300 -0.594 0.000 1.398 130 I CB 0.358 37.916 38.000 -0.737 0.000 1.404 130 I HN 0.341 nan 8.210 nan 0.000 0.587 131 P HA -0.160 nan 4.420 nan 0.000 0.215 131 P C 0.040 177.286 177.300 -0.089 0.000 1.157 131 P CA 1.338 64.373 63.100 -0.109 0.000 0.868 131 P CB 0.041 31.723 31.700 -0.031 0.000 0.788 132 K N 1.191 121.540 120.400 -0.086 0.000 2.436 132 K HA 0.008 4.329 4.320 0.001 0.000 0.282 132 K C 0.357 176.911 176.600 -0.077 0.000 1.044 132 K CA 0.207 56.458 56.287 -0.060 0.000 1.028 132 K CB 0.006 32.483 32.500 -0.038 0.000 0.919 132 K HN 0.197 nan 8.250 nan 0.000 0.474 133 Q N 3.138 122.900 119.800 -0.063 0.000 2.484 133 Q HA 0.598 4.938 4.340 0.001 0.000 0.285 133 Q C -1.620 174.344 176.000 -0.061 0.000 1.097 133 Q CA -1.247 54.516 55.803 -0.066 0.000 0.802 133 Q CB 1.602 30.301 28.738 -0.065 0.000 1.444 133 Q HN 0.344 nan 8.270 nan 0.000 0.429 134 L N 1.071 122.254 121.223 -0.065 0.000 2.436 134 L HA 0.563 4.903 4.340 0.001 0.000 0.268 134 L C -1.614 175.212 176.870 -0.074 0.000 0.974 134 L CA -0.672 54.123 54.840 -0.074 0.000 0.826 134 L CB 2.541 44.553 42.059 -0.080 0.000 1.291 134 L HN 0.667 nan 8.230 nan 0.000 0.406 135 V N 5.697 125.563 119.914 -0.079 0.000 2.384 135 V HA 0.491 4.612 4.120 0.001 0.000 0.287 135 V C -0.210 175.836 176.094 -0.080 0.000 1.020 135 V CA -0.581 61.685 62.300 -0.057 0.000 0.850 135 V CB 1.555 33.363 31.823 -0.024 0.000 0.987 135 V HN 0.528 nan 8.190 nan 0.000 0.436 136 L N 5.601 126.801 121.223 -0.040 0.000 2.309 136 L HA 0.666 5.007 4.340 0.001 0.000 0.282 136 L C -0.043 176.936 176.870 0.182 0.000 1.036 136 L CA -0.799 54.061 54.840 0.033 0.000 0.806 136 L CB 1.643 43.703 42.059 0.002 0.000 1.220 136 L HN 0.482 nan 8.230 nan 0.000 0.429 137 K N 2.586 123.247 120.400 0.434 0.000 2.280 137 K HA 0.444 4.764 4.320 0.001 0.000 0.234 137 K C -1.857 174.777 176.600 0.057 0.000 1.028 137 K CA -2.232 54.148 56.287 0.154 0.000 0.882 137 K CB 0.762 33.301 32.500 0.065 0.000 1.194 137 K HN 0.059 nan 8.250 nan 0.000 0.458 138 P HA -0.151 nan 4.420 nan 0.000 0.218 138 P C 1.348 178.605 177.300 -0.072 0.000 1.146 138 P CA 0.718 63.805 63.100 -0.021 0.000 0.813 138 P CB 0.281 31.969 31.700 -0.019 0.000 0.778 139 V N -1.107 118.702 119.914 -0.175 0.000 2.970 139 V HA -0.197 3.924 4.120 0.001 0.000 0.260 139 V C 1.465 177.385 176.094 -0.290 0.000 1.100 139 V CA 1.859 64.007 62.300 -0.254 0.000 1.122 139 V CB -1.146 30.476 31.823 -0.335 0.000 0.721 139 V HN 0.237 nan 8.190 nan 0.000 0.483 140 H N -0.892 118.161 119.070 -0.029 0.000 2.553 140 H HA 0.331 4.887 4.556 0.001 0.000 0.265 140 H C 0.121 175.414 175.328 -0.059 0.000 0.964 140 H CA -0.152 55.870 56.048 -0.043 0.000 1.156 140 H CB 0.419 30.158 29.762 -0.038 0.000 1.411 140 H HN 0.263 nan 8.280 nan 0.000 0.558 141 I N 1.289 121.878 120.570 0.033 0.000 2.378 141 I HA 0.090 4.261 4.170 0.001 0.000 0.291 141 I C -0.276 175.831 176.117 -0.015 0.000 0.992 141 I CA -0.770 60.532 61.300 0.003 0.000 1.154 141 I CB 1.502 39.510 38.000 0.014 0.000 1.315 141 I HN 0.090 nan 8.210 nan 0.000 0.448 142 D N 6.466 126.850 120.400 -0.027 0.000 2.518 142 D HA 0.207 4.848 4.640 0.001 0.000 0.230 142 D C 1.106 177.401 176.300 -0.008 0.000 1.138 142 D CA -0.268 53.719 54.000 -0.022 0.000 0.964 142 D CB 0.995 41.775 40.800 -0.032 0.000 1.011 142 D HN 0.249 nan 8.370 nan 0.000 0.517 143 V N 3.219 123.134 119.914 0.002 0.000 2.287 143 V HA -0.266 3.855 4.120 0.001 0.000 0.248 143 V C 1.992 178.095 176.094 0.015 0.000 1.053 143 V CA 1.648 63.957 62.300 0.015 0.000 1.027 143 V CB -0.364 31.472 31.823 0.022 0.000 0.646 143 V HN 0.412 nan 8.190 nan 0.000 0.447 144 E N 0.574 120.779 120.200 0.009 0.000 2.209 144 E HA -0.152 4.199 4.350 0.001 0.000 0.196 144 E C 1.622 178.227 176.600 0.009 0.000 0.993 144 E CA 1.088 57.493 56.400 0.009 0.000 0.819 144 E CB -0.275 29.427 29.700 0.004 0.000 0.745 144 E HN 0.549 nan 8.360 nan 0.000 0.477 145 N N -0.626 118.078 118.700 0.006 0.000 2.203 145 N HA 0.225 4.966 4.740 0.001 0.000 0.207 145 N C -0.332 175.186 175.510 0.014 0.000 1.130 145 N CA 0.657 53.711 53.050 0.008 0.000 0.861 145 N CB 1.009 39.496 38.487 0.000 0.000 1.005 145 N HN 0.085 nan 8.380 nan 0.000 0.507 146 A N 0.084 122.914 122.820 0.018 0.000 2.704 146 A HA -0.188 4.133 4.320 0.001 0.000 0.299 146 A C 0.555 178.157 177.584 0.030 0.000 1.507 146 A CA 1.674 53.728 52.037 0.028 0.000 0.776 146 A CB -2.041 16.980 19.000 0.035 0.000 1.027 146 A HN 0.336 nan 8.150 nan 0.000 0.475 147 T N -2.452 112.105 114.554 0.005 0.000 2.711 147 T HA 0.599 4.950 4.350 0.001 0.000 0.302 147 T C -0.037 174.603 174.700 -0.099 0.000 1.373 147 T CA 0.267 62.352 62.100 -0.025 0.000 1.000 147 T CB 1.211 70.069 68.868 -0.017 0.000 1.483 147 T HN 1.765 nan 8.240 nan 0.000 0.499 148 V N 1.174 120.935 119.914 -0.256 0.000 2.785 148 V HA 0.922 5.043 4.120 0.001 0.000 0.300 148 V C 0.689 176.653 176.094 -0.217 0.000 1.062 148 V CA -0.448 61.693 62.300 -0.264 0.000 1.029 148 V CB 0.359 31.921 31.823 -0.434 0.000 1.024 148 V HN 1.157 nan 8.190 nan 0.000 0.477 149 A N 2.153 124.906 122.820 -0.111 0.000 2.366 149 A HA 0.375 4.695 4.320 0.001 0.000 0.249 149 A C 1.148 178.688 177.584 -0.073 0.000 1.084 149 A CA -0.222 51.774 52.037 -0.068 0.000 0.794 149 A CB 0.060 19.045 19.000 -0.024 0.000 1.034 149 A HN 0.973 nan 8.150 nan 0.000 0.491 150 E N 1.088 121.262 120.200 -0.043 0.000 2.204 150 E HA -0.201 4.150 4.350 0.001 0.000 0.195 150 E C 1.395 177.996 176.600 0.002 0.000 0.990 150 E CA 1.535 57.921 56.400 -0.024 0.000 0.821 150 E CB -0.308 29.387 29.700 -0.009 0.000 0.750 150 E HN 0.850 nan 8.360 nan 0.000 0.477 151 N N 0.727 119.442 118.700 0.024 0.000 2.520 151 N HA -0.138 4.603 4.740 0.001 0.000 0.185 151 N C 1.437 176.995 175.510 0.080 0.000 1.068 151 N CA 0.636 53.723 53.050 0.061 0.000 0.911 151 N CB -0.137 38.399 38.487 0.082 0.000 0.961 151 N HN 0.159 nan 8.380 nan 0.000 0.446 152 I N -0.780 119.820 120.570 0.050 0.000 4.181 152 I HA 0.189 4.360 4.170 0.001 0.000 0.331 152 I C 1.458 177.566 176.117 -0.014 0.000 1.312 152 I CA -0.033 61.259 61.300 -0.015 0.000 1.146 152 I CB 0.158 38.114 38.000 -0.072 0.000 1.074 152 I HN -0.089 nan 8.210 nan 0.000 0.402 153 K N 0.361 120.762 120.400 0.000 0.000 2.063 153 K HA -0.244 4.077 4.320 0.001 0.000 0.208 153 K C 1.853 178.513 176.600 0.100 0.000 1.048 153 K CA 1.719 58.044 56.287 0.064 0.000 0.928 153 K CB -0.055 32.485 32.500 0.067 0.000 0.713 153 K HN 0.198 nan 8.250 nan 0.000 0.442 154 E N 0.979 121.216 120.200 0.061 0.000 2.077 154 E HA -0.122 4.229 4.350 0.001 0.000 0.193 154 E C 1.835 178.464 176.600 0.049 0.000 0.989 154 E CA 1.619 58.054 56.400 0.058 0.000 0.800 154 E CB -0.064 29.659 29.700 0.039 0.000 0.746 154 E HN 0.089 nan 8.360 nan 0.000 0.452 155 S N -0.057 115.656 115.700 0.021 0.000 2.368 155 S HA -0.106 4.365 4.470 0.001 0.000 0.225 155 S C 1.985 176.592 174.600 0.011 0.000 1.030 155 S CA 1.222 59.421 58.200 -0.003 0.000 0.999 155 S CB -0.318 62.852 63.200 -0.050 0.000 0.844 155 S HN 0.300 nan 8.310 nan 0.000 0.459 156 I N 1.554 122.149 120.570 0.042 0.000 2.226 156 I HA -0.232 3.939 4.170 0.001 0.000 0.245 156 I C 2.547 178.714 176.117 0.083 0.000 1.100 156 I CA 1.257 62.603 61.300 0.076 0.000 1.374 156 I CB -0.318 37.794 38.000 0.187 0.000 1.057 156 I HN 0.292 nan 8.210 nan 0.000 0.413 157 K N 1.482 121.968 120.400 0.144 0.000 2.026 157 K HA -0.226 4.095 4.320 0.001 0.000 0.208 157 K C 1.902 178.541 176.600 0.065 0.000 1.048 157 K CA 1.756 58.145 56.287 0.170 0.000 0.929 157 K CB -0.063 32.546 32.500 0.181 0.000 0.713 157 K HN 0.331 nan 8.250 nan 0.000 0.439 158 E N 0.572 120.799 120.200 0.045 0.000 2.110 158 E HA -0.210 4.140 4.350 0.001 0.000 0.193 158 E C 2.056 178.655 176.600 -0.002 0.000 0.988 158 E CA 1.099 57.514 56.400 0.023 0.000 0.804 158 E CB -0.129 29.583 29.700 0.020 0.000 0.745 158 E HN 0.224 nan 8.360 nan 0.000 0.458 159 L N 0.682 121.891 121.223 -0.023 0.000 2.017 159 L HA -0.163 4.177 4.340 0.001 0.000 0.208 159 L C 2.239 179.057 176.870 -0.086 0.000 1.073 159 L CA 1.421 56.230 54.840 -0.051 0.000 0.745 159 L CB -0.281 41.742 42.059 -0.059 0.000 0.894 159 L HN -0.055 nan 8.230 nan 0.000 0.432 160 V N -0.421 119.401 119.914 -0.155 0.000 2.515 160 V HA -0.242 3.879 4.120 0.001 0.000 0.250 160 V C 2.455 178.452 176.094 -0.161 0.000 1.058 160 V CA 1.849 63.985 62.300 -0.273 0.000 1.064 160 V CB -0.674 30.728 31.823 -0.702 0.000 0.675 160 V HN 0.499 nan 8.190 nan 0.000 0.461 161 E N -0.045 120.109 120.200 -0.076 0.000 2.072 161 E HA -0.244 4.107 4.350 0.001 0.000 0.190 161 E C 2.256 178.875 176.600 0.032 0.000 0.982 161 E CA 1.238 57.635 56.400 -0.006 0.000 0.803 161 E CB -0.044 29.672 29.700 0.028 0.000 0.755 161 E HN 0.722 nan 8.360 nan 0.000 0.453 162 E N 0.852 121.080 120.200 0.048 0.000 2.150 162 E HA -0.196 4.154 4.350 0.001 0.000 0.193 162 E C 2.125 178.846 176.600 0.203 0.000 0.985 162 E CA 0.478 56.960 56.400 0.136 0.000 0.814 162 E CB 0.053 29.826 29.700 0.121 0.000 0.752 162 E HN 0.098 nan 8.360 nan 0.000 0.466 163 L N 0.631 121.893 121.223 0.066 0.000 2.017 163 L HA -0.123 4.217 4.340 0.001 0.000 0.208 163 L C 2.225 179.151 176.870 0.093 0.000 1.073 163 L CA 1.918 56.786 54.840 0.046 0.000 0.745 163 L CB -0.568 41.464 42.059 -0.045 0.000 0.894 163 L HN 0.028 nan 8.230 nan 0.000 0.432 164 S N -0.398 115.329 115.700 0.044 0.000 2.368 164 S HA -0.257 4.214 4.470 0.001 0.000 0.225 164 S C 1.949 176.587 174.600 0.064 0.000 1.030 164 S CA 1.803 60.026 58.200 0.040 0.000 0.999 164 S CB -0.525 62.684 63.200 0.015 0.000 0.844 164 S HN 0.633 nan 8.310 nan 0.000 0.459 165 M N 0.367 120.013 119.600 0.077 0.000 2.080 165 M HA -0.150 4.331 4.480 0.001 0.000 0.260 165 M C 1.643 177.942 176.300 -0.001 0.000 1.068 165 M CA 1.795 57.110 55.300 0.025 0.000 1.109 165 M CB -0.337 32.266 32.600 0.005 0.000 1.342 165 M HN 0.252 nan 8.290 nan 0.000 0.405 166 F N 0.701 120.645 119.950 -0.011 0.000 2.171 166 F HA -0.063 4.464 4.527 -0.000 0.000 0.300 166 F C 2.530 178.328 175.800 -0.003 0.000 1.090 166 F CA 1.609 59.605 58.000 -0.006 0.000 1.293 166 F CB -0.522 38.477 39.000 -0.002 0.000 1.013 166 F HN 0.292 nan 8.300 nan 0.000 0.486 167 A N -1.118 121.806 122.820 0.174 0.000 2.238 167 A HA 0.060 4.381 4.320 0.001 0.000 0.208 167 A C 1.161 178.774 177.584 0.049 0.000 1.177 167 A CA 0.218 52.315 52.037 0.100 0.000 0.804 167 A CB -0.321 18.725 19.000 0.078 0.000 0.823 167 A HN 0.229 nan 8.150 nan 0.000 0.482 168 K N 0.000 120.417 120.400 0.028 0.000 2.780 168 K HA 0.000 4.321 4.320 0.001 0.000 0.191 168 K CA 0.000 56.289 56.287 0.003 0.000 0.838 168 K CB 0.000 32.501 32.500 0.001 0.000 1.064 168 K HN 0.000 nan 8.250 nan 0.000 0.543