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 1nrz_1_A DATA FIRST_RESID 2 DATA SEQUENCE MQITLARIDD RLIHGQVTTV WSKVANAQRI IICNDDVFND EVRRTLLRQA DATA SEQUENCE APPGMKVNVV SLEKAVAVYH NPQYQDETVF YLFTNPHDVL TMVRQGVQIA DATA SEQUENCE TLNIGGMAWR PGKKQLTKAV SLDPQDIQAF RELDKLGVKL DLRVVASDPS DATA SEQUENCE VNILDKINET AFC 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 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.243 176.300 -0.094 0.000 1.140 2 M CA 0.000 55.215 55.300 -0.142 0.000 0.988 2 M CB 0.000 32.532 32.600 -0.114 0.000 1.302 3 Q N 3.365 123.141 119.800 -0.041 0.000 2.372 3 Q HA 0.582 4.913 4.340 -0.014 0.000 0.259 3 Q C -1.453 174.534 176.000 -0.022 0.000 0.993 3 Q CA -0.454 55.342 55.803 -0.010 0.000 0.854 3 Q CB 1.015 29.748 28.738 -0.008 0.000 1.231 3 Q HN 0.663 nan 8.270 nan 0.000 0.462 4 I N 3.943 124.515 120.570 0.004 0.000 2.363 4 I HA 0.048 4.210 4.170 -0.014 0.000 0.292 4 I C 1.442 177.555 176.117 -0.007 0.000 1.075 4 I CA -0.012 61.259 61.300 -0.047 0.000 1.333 4 I CB 1.113 39.119 38.000 0.011 0.000 1.415 4 I HN 0.705 nan 8.210 nan 0.000 0.502 5 T N 4.047 118.588 114.554 -0.022 0.000 3.057 5 T HA 0.280 4.622 4.350 -0.014 0.000 0.254 5 T C 0.410 175.094 174.700 -0.027 0.000 1.094 5 T CA 0.172 62.265 62.100 -0.011 0.000 1.088 5 T CB 0.429 69.289 68.868 -0.013 0.000 0.934 5 T HN 0.402 nan 8.240 nan 0.000 0.497 6 L N 0.692 121.894 121.223 -0.034 0.000 2.565 6 L HA 0.661 4.993 4.340 -0.014 0.000 0.261 6 L C -2.038 174.884 176.870 0.087 0.000 0.932 6 L CA -0.953 53.839 54.840 -0.081 0.000 0.878 6 L CB 2.079 43.894 42.059 -0.407 0.000 1.333 6 L HN 0.210 nan 8.230 nan 0.000 0.409 7 A N 4.947 127.853 122.820 0.144 0.000 2.332 7 A HA 0.754 5.066 4.320 -0.014 0.000 0.300 7 A C -0.995 176.737 177.584 0.246 0.000 1.153 7 A CA -0.589 51.663 52.037 0.358 0.000 0.764 7 A CB 1.328 20.593 19.000 0.441 0.000 1.174 7 A HN 0.738 nan 8.150 nan 0.000 0.467 8 R N 3.197 123.890 120.500 0.322 0.000 2.532 8 R HA 0.633 4.965 4.340 -0.014 0.000 0.297 8 R C -1.635 174.813 176.300 0.247 0.000 0.984 8 R CA -0.633 55.555 56.100 0.148 0.000 0.884 8 R CB 1.078 31.362 30.300 -0.027 0.000 1.182 8 R HN 0.655 nan 8.270 nan 0.000 0.442 9 I N 4.052 124.720 120.570 0.165 0.000 2.322 9 I HA 0.174 4.336 4.170 -0.014 0.000 0.292 9 I C -0.534 175.649 176.117 0.109 0.000 1.060 9 I CA 0.158 61.560 61.300 0.169 0.000 1.309 9 I CB 1.060 39.141 38.000 0.136 0.000 1.415 9 I HN 0.532 nan 8.210 nan 0.000 0.492 10 D N 5.791 126.260 120.400 0.114 0.000 2.470 10 D HA 0.067 4.698 4.640 -0.014 0.000 0.233 10 D C 0.099 176.446 176.300 0.079 0.000 1.372 10 D CA -0.501 53.559 54.000 0.100 0.000 0.994 10 D CB 1.198 42.080 40.800 0.137 0.000 1.377 10 D HN 0.547 nan 8.370 nan 0.000 0.586 11 D N 2.105 122.536 120.400 0.052 0.000 2.363 11 D HA -0.054 4.577 4.640 -0.014 0.000 0.226 11 D C 0.980 177.278 176.300 -0.004 0.000 1.020 11 D CA 0.328 54.346 54.000 0.031 0.000 0.892 11 D CB 0.104 40.924 40.800 0.032 0.000 0.900 11 D HN 0.255 nan 8.370 nan 0.000 0.531 12 R N 0.163 120.632 120.500 -0.051 0.000 2.317 12 R HA 0.260 4.591 4.340 -0.014 0.000 0.208 12 R C 0.930 177.257 176.300 0.044 0.000 0.914 12 R CA -0.117 55.911 56.100 -0.119 0.000 1.060 12 R CB 0.052 30.071 30.300 -0.468 0.000 1.015 12 R HN 0.193 nan 8.270 nan 0.000 0.498 13 L N -0.175 121.109 121.223 0.102 0.000 5.712 13 L HA -0.344 3.987 4.340 -0.014 0.000 0.053 13 L C 0.391 177.374 176.870 0.189 0.000 2.787 13 L CA 1.291 56.190 54.840 0.097 0.000 1.527 13 L CB -1.011 41.064 42.059 0.026 0.000 2.908 13 L HN 0.109 nan 8.230 nan 0.000 0.994 14 I N 1.617 122.253 120.570 0.110 0.000 2.301 14 I HA 0.192 4.353 4.170 -0.014 0.000 0.292 14 I C -0.259 175.967 176.117 0.182 0.000 1.046 14 I CA 0.034 61.389 61.300 0.092 0.000 1.282 14 I CB 0.566 38.571 38.000 0.009 0.000 1.409 14 I HN 0.446 nan 8.210 nan 0.000 0.484 15 H N 4.029 123.134 119.070 0.059 0.000 2.651 15 H HA 0.641 5.190 4.556 -0.011 0.000 0.252 15 H C 0.236 175.606 175.328 0.071 0.000 1.365 15 H CA -0.426 55.657 56.048 0.059 0.000 1.539 15 H CB 0.405 30.204 29.762 0.062 0.000 1.621 15 H HN 0.787 nan 8.280 nan 0.000 0.526 16 G N 1.741 110.571 108.800 0.049 0.000 2.575 16 G HA2 -0.390 3.561 3.960 -0.014 0.000 0.267 16 G HA3 -0.390 3.561 3.960 -0.014 0.000 0.267 16 G C 0.892 175.783 174.900 -0.015 0.000 1.264 16 G CA 0.432 45.548 45.100 0.026 0.000 0.935 16 G HN 0.619 nan 8.290 nan 0.000 0.568 17 Q N -0.809 118.991 119.800 0.001 0.000 2.112 17 Q HA -0.131 4.201 4.340 -0.014 0.000 0.206 17 Q C 2.965 178.953 176.000 -0.020 0.000 0.987 17 Q CA 2.302 58.102 55.803 -0.005 0.000 0.858 17 Q CB -0.340 28.399 28.738 0.001 0.000 0.905 17 Q HN 0.517 nan 8.270 nan 0.000 0.420 18 V N 0.604 120.492 119.914 -0.043 0.000 2.287 18 V HA -0.293 3.819 4.120 -0.014 0.000 0.248 18 V C 2.193 178.325 176.094 0.062 0.000 1.053 18 V CA 2.305 64.593 62.300 -0.020 0.000 1.027 18 V CB -0.899 30.915 31.823 -0.015 0.000 0.646 18 V HN 0.459 nan 8.190 nan 0.000 0.447 19 T N -0.898 113.615 114.554 -0.067 0.000 2.821 19 T HA -0.165 4.176 4.350 -0.014 0.000 0.267 19 T C 1.944 176.766 174.700 0.203 0.000 1.046 19 T CA 1.847 64.014 62.100 0.112 0.000 1.139 19 T CB -0.359 68.498 68.868 -0.018 0.000 0.871 19 T HN 0.539 nan 8.240 nan 0.000 0.454 20 T N 1.967 116.576 114.554 0.092 0.000 2.708 20 T HA -0.088 4.254 4.350 -0.014 0.000 0.266 20 T C 2.186 176.937 174.700 0.085 0.000 1.037 20 T CA 0.965 63.118 62.100 0.088 0.000 1.146 20 T CB -0.547 68.345 68.868 0.039 0.000 0.865 20 T HN 0.142 nan 8.240 nan 0.000 0.435 21 V N -0.293 119.639 119.914 0.030 0.000 2.295 21 V HA -0.186 3.926 4.120 -0.014 0.000 0.246 21 V C 2.068 178.134 176.094 -0.046 0.000 1.049 21 V CA 1.506 63.771 62.300 -0.058 0.000 1.024 21 V CB -0.703 31.021 31.823 -0.166 0.000 0.648 21 V HN 0.613 nan 8.190 nan 0.000 0.447 22 W N 0.705 121.998 121.300 -0.011 0.000 2.363 22 W HA -0.218 4.442 4.660 -0.000 0.000 0.296 22 W C 2.949 179.398 176.519 -0.116 0.000 1.212 22 W CA 1.533 58.835 57.345 -0.072 0.000 1.260 22 W CB -0.363 29.078 29.460 -0.032 0.000 1.131 22 W HN 0.389 nan 8.180 nan 0.000 0.530 23 S N 0.203 116.085 115.700 0.303 0.000 2.399 23 S HA -0.165 4.296 4.470 -0.014 0.000 0.231 23 S C 1.547 176.223 174.600 0.127 0.000 1.022 23 S CA 1.241 59.614 58.200 0.290 0.000 0.983 23 S CB -0.394 63.004 63.200 0.329 0.000 0.803 23 S HN 0.312 nan 8.310 nan 0.000 0.480 24 K N 0.546 120.991 120.400 0.074 0.000 2.228 24 K HA 0.152 4.464 4.320 -0.014 0.000 0.202 24 K C 2.001 178.601 176.600 -0.001 0.000 1.051 24 K CA 0.875 57.177 56.287 0.026 0.000 0.960 24 K CB -0.263 32.238 32.500 0.001 0.000 0.743 24 K HN 0.255 nan 8.250 nan 0.000 0.458 25 V N 1.480 121.386 119.914 -0.013 0.000 2.358 25 V HA -0.212 3.899 4.120 -0.014 0.000 0.246 25 V C 2.322 178.411 176.094 -0.009 0.000 1.047 25 V CA 2.053 64.341 62.300 -0.021 0.000 1.035 25 V CB -0.464 31.348 31.823 -0.018 0.000 0.658 25 V HN 0.320 nan 8.190 nan 0.000 0.452 26 A N -0.746 122.050 122.820 -0.039 0.000 1.969 26 A HA -0.197 4.115 4.320 -0.014 0.000 0.218 26 A C 1.445 179.023 177.584 -0.011 0.000 1.169 26 A CA 1.193 53.182 52.037 -0.080 0.000 0.635 26 A CB -0.717 18.133 19.000 -0.251 0.000 0.810 26 A HN 0.740 nan 8.150 nan 0.000 0.445 27 N N -1.760 116.950 118.700 0.017 0.000 2.721 27 N HA -0.184 4.547 4.740 -0.014 0.000 0.249 27 N C 0.015 175.547 175.510 0.036 0.000 1.072 27 N CA -0.009 53.057 53.050 0.027 0.000 0.710 27 N CB -0.960 37.534 38.487 0.012 0.000 0.993 27 N HN 0.710 nan 8.380 nan 0.000 0.547 28 A N 0.145 123.004 122.820 0.065 0.000 2.282 28 A HA 0.354 4.665 4.320 -0.014 0.000 0.319 28 A C 0.964 178.584 177.584 0.060 0.000 1.121 28 A CA -0.376 51.700 52.037 0.066 0.000 0.836 28 A CB 0.933 19.997 19.000 0.107 0.000 1.146 28 A HN 0.515 nan 8.150 nan 0.000 0.494 29 Q N -0.477 119.345 119.800 0.036 0.000 2.269 29 Q HA 0.056 4.388 4.340 -0.014 0.000 0.201 29 Q C 0.592 176.603 176.000 0.018 0.000 0.946 29 Q CA 0.871 56.691 55.803 0.027 0.000 0.877 29 Q CB 0.287 29.038 28.738 0.022 0.000 0.963 29 Q HN 0.595 nan 8.270 nan 0.000 0.472 30 R N 0.520 121.025 120.500 0.009 0.000 2.533 30 R HA 0.418 4.750 4.340 -0.014 0.000 0.288 30 R C -1.585 174.698 176.300 -0.028 0.000 1.039 30 R CA -0.372 55.715 56.100 -0.022 0.000 0.909 30 R CB 1.254 31.520 30.300 -0.057 0.000 1.195 30 R HN 0.003 nan 8.270 nan 0.000 0.438 31 I N 5.972 126.500 120.570 -0.069 0.000 2.315 31 I HA 0.334 4.495 4.170 -0.014 0.000 0.291 31 I C -0.138 175.882 176.117 -0.161 0.000 1.006 31 I CA -0.504 60.686 61.300 -0.184 0.000 1.265 31 I CB 1.409 39.221 38.000 -0.314 0.000 1.387 31 I HN 0.439 nan 8.210 nan 0.000 0.475 32 I N 7.338 127.826 120.570 -0.137 0.000 2.382 32 I HA 0.312 4.474 4.170 -0.014 0.000 0.285 32 I C -0.569 175.479 176.117 -0.115 0.000 1.007 32 I CA -0.683 60.580 61.300 -0.061 0.000 1.142 32 I CB 1.609 39.649 38.000 0.066 0.000 1.289 32 I HN 0.364 nan 8.210 nan 0.000 0.453 33 I N 6.268 126.754 120.570 -0.140 0.000 2.337 33 I HA 0.120 4.281 4.170 -0.014 0.000 0.291 33 I C -0.173 175.838 176.117 -0.176 0.000 1.046 33 I CA 0.198 61.390 61.300 -0.180 0.000 1.324 33 I CB 0.639 38.572 38.000 -0.111 0.000 1.409 33 I HN 0.542 nan 8.210 nan 0.000 0.494 34 C N 6.787 125.889 119.300 -0.330 0.000 2.225 34 C HA 0.558 5.009 4.460 -0.014 0.000 0.323 34 C C 0.183 175.093 174.990 -0.134 0.000 1.164 34 C CA -0.640 58.205 59.018 -0.289 0.000 1.565 34 C CB -1.334 26.078 27.740 -0.547 0.000 2.124 34 C HN 0.788 nan 8.230 nan 0.000 0.461 35 N N 1.908 120.575 118.700 -0.055 0.000 2.666 35 N HA 0.051 4.783 4.740 -0.014 0.000 0.260 35 N C -0.222 175.295 175.510 0.011 0.000 1.077 35 N CA -0.272 52.777 53.050 -0.002 0.000 1.026 35 N CB 1.434 39.929 38.487 0.014 0.000 1.653 35 N HN 0.428 nan 8.380 nan 0.000 0.533 36 D N 1.203 121.599 120.400 -0.006 0.000 2.123 36 D HA -0.117 4.514 4.640 -0.014 0.000 0.196 36 D C 0.744 177.082 176.300 0.063 0.000 0.992 36 D CA 1.425 55.419 54.000 -0.011 0.000 0.833 36 D CB 0.367 41.151 40.800 -0.028 0.000 0.954 36 D HN 0.575 nan 8.370 nan 0.000 0.455 37 D N -0.086 120.345 120.400 0.053 0.000 2.183 37 D HA -0.030 4.601 4.640 -0.014 0.000 0.205 37 D C 2.294 178.640 176.300 0.076 0.000 0.962 37 D CA 0.221 54.257 54.000 0.060 0.000 0.849 37 D CB 0.175 40.993 40.800 0.029 0.000 0.978 37 D HN 0.064 nan 8.370 nan 0.000 0.488 38 V N 1.513 121.470 119.914 0.072 0.000 2.343 38 V HA -0.241 3.870 4.120 -0.014 0.000 0.247 38 V C 2.225 178.369 176.094 0.083 0.000 1.051 38 V CA 1.187 63.521 62.300 0.058 0.000 1.036 38 V CB -0.670 31.176 31.823 0.038 0.000 0.654 38 V HN 0.076 nan 8.190 nan 0.000 0.451 39 F N 1.918 121.852 119.950 -0.027 0.000 2.147 39 F HA -0.238 4.280 4.527 -0.015 0.000 0.301 39 F C 2.084 177.873 175.800 -0.018 0.000 1.084 39 F CA 1.915 59.900 58.000 -0.025 0.000 1.268 39 F CB -0.188 38.798 39.000 -0.024 0.000 1.009 39 F HN 0.243 nan 8.300 nan 0.000 0.486 40 N N -0.067 118.702 118.700 0.116 0.000 2.398 40 N HA -0.062 4.670 4.740 -0.014 0.000 0.188 40 N C -0.333 175.161 175.510 -0.027 0.000 1.122 40 N CA 0.483 53.554 53.050 0.035 0.000 0.866 40 N CB -0.358 38.190 38.487 0.101 0.000 0.970 40 N HN 0.309 nan 8.380 nan 0.000 0.462 41 D N 0.926 121.302 120.400 -0.039 0.000 2.454 41 D HA 0.069 4.700 4.640 -0.014 0.000 0.225 41 D C 0.741 177.002 176.300 -0.066 0.000 1.081 41 D CA -0.199 53.778 54.000 -0.038 0.000 0.864 41 D CB 1.077 41.866 40.800 -0.018 0.000 1.040 41 D HN 0.049 nan 8.370 nan 0.000 0.517 42 E N 2.043 122.200 120.200 -0.072 0.000 2.118 42 E HA -0.130 4.211 4.350 -0.014 0.000 0.195 42 E C 1.666 178.229 176.600 -0.060 0.000 0.992 42 E CA 0.853 57.204 56.400 -0.083 0.000 0.804 42 E CB 0.554 30.211 29.700 -0.071 0.000 0.741 42 E HN 0.350 nan 8.360 nan 0.000 0.458 43 V N 0.647 120.536 119.914 -0.042 0.000 2.307 43 V HA -0.237 3.874 4.120 -0.014 0.000 0.245 43 V C 2.492 178.568 176.094 -0.029 0.000 1.045 43 V CA 2.041 64.323 62.300 -0.030 0.000 1.024 43 V CB -0.491 31.320 31.823 -0.020 0.000 0.651 43 V HN 0.224 nan 8.190 nan 0.000 0.449 44 R N -0.068 120.415 120.500 -0.028 0.000 2.075 44 R HA -0.157 4.174 4.340 -0.014 0.000 0.232 44 R C 2.533 178.814 176.300 -0.032 0.000 1.126 44 R CA 1.646 57.732 56.100 -0.022 0.000 0.963 44 R CB -0.263 30.027 30.300 -0.016 0.000 0.858 44 R HN 0.366 nan 8.270 nan 0.000 0.435 45 R N -0.586 119.883 120.500 -0.051 0.000 2.105 45 R HA -0.106 4.225 4.340 -0.014 0.000 0.239 45 R C 1.751 178.016 176.300 -0.057 0.000 1.135 45 R CA 2.100 58.159 56.100 -0.068 0.000 0.967 45 R CB -0.190 30.037 30.300 -0.122 0.000 0.861 45 R HN 0.239 nan 8.270 nan 0.000 0.442 46 T N 0.987 115.510 114.554 -0.052 0.000 2.821 46 T HA -0.077 4.264 4.350 -0.014 0.000 0.267 46 T C 1.531 176.215 174.700 -0.027 0.000 1.046 46 T CA 0.824 62.901 62.100 -0.040 0.000 1.139 46 T CB -0.040 68.806 68.868 -0.037 0.000 0.871 46 T HN 0.051 nan 8.240 nan 0.000 0.454 47 L N 0.636 121.847 121.223 -0.021 0.000 2.093 47 L HA 0.072 4.404 4.340 -0.014 0.000 0.208 47 L C 2.256 179.119 176.870 -0.011 0.000 1.085 47 L CA 1.323 56.157 54.840 -0.011 0.000 0.755 47 L CB -0.954 41.102 42.059 -0.004 0.000 0.904 47 L HN 0.255 nan 8.230 nan 0.000 0.435 48 L N -1.353 119.859 121.223 -0.019 0.000 2.027 48 L HA -0.184 4.147 4.340 -0.014 0.000 0.206 48 L C 2.781 179.634 176.870 -0.029 0.000 1.074 48 L CA 1.153 55.978 54.840 -0.024 0.000 0.745 48 L CB -0.432 41.606 42.059 -0.034 0.000 0.898 48 L HN 0.160 nan 8.230 nan 0.000 0.433 49 R N -0.217 120.265 120.500 -0.031 0.000 2.081 49 R HA -0.187 4.144 4.340 -0.014 0.000 0.235 49 R C 2.228 178.517 176.300 -0.020 0.000 1.131 49 R CA 1.435 57.518 56.100 -0.029 0.000 0.960 49 R CB -0.244 30.037 30.300 -0.032 0.000 0.856 49 R HN 0.486 nan 8.270 nan 0.000 0.436 50 Q N -0.694 119.096 119.800 -0.016 0.000 2.436 50 Q HA 0.001 4.332 4.340 -0.014 0.000 0.209 50 Q C 1.357 177.355 176.000 -0.004 0.000 0.965 50 Q CA 0.974 56.772 55.803 -0.009 0.000 0.910 50 Q CB 0.326 29.060 28.738 -0.007 0.000 0.980 50 Q HN 0.285 nan 8.270 nan 0.000 0.491 51 A N 0.494 123.311 122.820 -0.005 0.000 2.307 51 A HA 0.420 4.731 4.320 -0.014 0.000 0.218 51 A C 0.764 178.347 177.584 -0.002 0.000 1.228 51 A CA -0.047 51.991 52.037 0.001 0.000 0.857 51 A CB 0.044 19.047 19.000 0.005 0.000 0.897 51 A HN 0.255 nan 8.150 nan 0.000 0.495 52 A N 1.680 124.496 122.820 -0.008 0.000 2.545 52 A HA 0.469 4.781 4.320 -0.014 0.000 0.253 52 A C -2.208 175.379 177.584 0.006 0.000 1.074 52 A CA -0.766 51.267 52.037 -0.007 0.000 0.760 52 A CB -0.490 18.505 19.000 -0.010 0.000 1.005 52 A HN 0.287 nan 8.150 nan 0.000 0.506 53 P HA 0.230 nan 4.420 nan 0.000 0.269 53 P C -2.482 174.831 177.300 0.021 0.000 1.209 53 P CA -0.857 62.258 63.100 0.026 0.000 0.776 53 P CB -0.255 31.473 31.700 0.046 0.000 0.876 54 P HA 0.013 nan 4.420 nan 0.000 0.264 54 P C 1.068 178.380 177.300 0.019 0.000 1.183 54 P CA 1.410 64.520 63.100 0.016 0.000 0.763 54 P CB 0.014 31.722 31.700 0.014 0.000 0.807 55 G N 1.612 110.421 108.800 0.017 0.000 2.205 55 G HA2 -0.270 3.681 3.960 -0.014 0.000 0.261 55 G HA3 -0.270 3.681 3.960 -0.014 0.000 0.261 55 G C 0.050 174.962 174.900 0.021 0.000 0.980 55 G CA 0.051 45.162 45.100 0.018 0.000 0.632 55 G HN 0.482 nan 8.290 nan 0.000 0.533 56 M N -0.166 119.448 119.600 0.022 0.000 2.528 56 M HA 0.549 5.020 4.480 -0.014 0.000 0.321 56 M C 0.021 176.326 176.300 0.009 0.000 1.153 56 M CA -0.704 54.609 55.300 0.022 0.000 0.951 56 M CB 2.179 34.801 32.600 0.037 0.000 1.705 56 M HN 0.042 nan 8.290 nan 0.000 0.451 57 K N 0.931 121.331 120.400 0.001 0.000 2.095 57 K HA 0.740 5.052 4.320 -0.014 0.000 0.252 57 K C -1.223 175.359 176.600 -0.030 0.000 0.977 57 K CA -0.778 55.502 56.287 -0.011 0.000 0.900 57 K CB 2.018 34.512 32.500 -0.010 0.000 1.060 57 K HN 0.361 nan 8.250 nan 0.000 0.449 58 V N 2.199 122.091 119.914 -0.036 0.000 2.588 58 V HA 0.316 4.428 4.120 -0.014 0.000 0.304 58 V C -1.143 174.923 176.094 -0.046 0.000 1.042 58 V CA -0.922 61.344 62.300 -0.056 0.000 0.877 58 V CB 1.757 33.545 31.823 -0.058 0.000 0.996 58 V HN 0.791 nan 8.190 nan 0.000 0.425 59 N N 2.320 120.988 118.700 -0.052 0.000 2.225 59 N HA 0.704 5.436 4.740 -0.014 0.000 0.298 59 N C -1.316 174.186 175.510 -0.013 0.000 1.076 59 N CA -0.528 52.506 53.050 -0.026 0.000 0.792 59 N CB 2.623 41.093 38.487 -0.027 0.000 1.498 59 N HN 0.388 nan 8.380 nan 0.000 0.474 60 V N 2.036 121.968 119.914 0.031 0.000 2.357 60 V HA 0.637 4.749 4.120 -0.014 0.000 0.284 60 V C -0.271 175.979 176.094 0.259 0.000 1.018 60 V CA -0.680 61.666 62.300 0.077 0.000 0.841 60 V CB 0.915 32.763 31.823 0.041 0.000 0.991 60 V HN 0.533 nan 8.190 nan 0.000 0.437 61 V N 2.064 122.083 119.914 0.175 0.000 3.078 61 V HA 0.857 4.968 4.120 -0.014 0.000 0.311 61 V C 0.137 176.163 176.094 -0.113 0.000 1.138 61 V CA -0.672 61.684 62.300 0.092 0.000 1.007 61 V CB 2.049 33.868 31.823 -0.007 0.000 1.045 61 V HN 0.840 nan 8.190 nan 0.000 0.432 62 S N 1.910 117.355 115.700 -0.424 0.000 2.589 62 S HA 0.304 4.765 4.470 -0.014 0.000 0.265 62 S C 0.878 175.368 174.600 -0.183 0.000 1.342 62 S CA -0.345 57.651 58.200 -0.340 0.000 1.005 62 S CB 0.772 63.686 63.200 -0.478 0.000 0.909 62 S HN 0.803 nan 8.310 nan 0.000 0.555 63 L N 1.286 122.435 121.223 -0.124 0.000 2.083 63 L HA -0.016 4.315 4.340 -0.014 0.000 0.209 63 L C 2.705 179.533 176.870 -0.070 0.000 1.083 63 L CA 1.691 56.484 54.840 -0.079 0.000 0.752 63 L CB -1.661 40.368 42.059 -0.049 0.000 0.899 63 L HN 0.860 nan 8.230 nan 0.000 0.433 64 E N -0.526 119.621 120.200 -0.088 0.000 2.058 64 E HA -0.299 4.042 4.350 -0.014 0.000 0.194 64 E C 2.211 178.785 176.600 -0.042 0.000 0.997 64 E CA 1.612 57.974 56.400 -0.062 0.000 0.801 64 E CB -0.045 29.607 29.700 -0.081 0.000 0.746 64 E HN 0.371 nan 8.360 nan 0.000 0.450 65 K N 0.381 120.727 120.400 -0.090 0.000 2.097 65 K HA -0.090 4.222 4.320 -0.014 0.000 0.205 65 K C 2.062 178.664 176.600 0.003 0.000 1.050 65 K CA 0.993 57.249 56.287 -0.051 0.000 0.938 65 K CB -0.070 32.363 32.500 -0.110 0.000 0.718 65 K HN 0.077 nan 8.250 nan 0.000 0.442 66 A N 0.678 123.486 122.820 -0.020 0.000 1.892 66 A HA -0.149 4.162 4.320 -0.014 0.000 0.218 66 A C 2.219 179.867 177.584 0.107 0.000 1.188 66 A CA 1.906 53.956 52.037 0.022 0.000 0.631 66 A CB -0.767 18.189 19.000 -0.074 0.000 0.822 66 A HN 0.179 nan 8.150 nan 0.000 0.447 67 V N -0.376 119.593 119.914 0.093 0.000 2.358 67 V HA -0.200 3.911 4.120 -0.014 0.000 0.246 67 V C 3.027 179.332 176.094 0.352 0.000 1.047 67 V CA 1.828 64.249 62.300 0.203 0.000 1.035 67 V CB -1.187 30.724 31.823 0.146 0.000 0.658 67 V HN 0.635 nan 8.190 nan 0.000 0.452 68 A N -0.041 122.908 122.820 0.215 0.000 1.877 68 A HA -0.148 4.163 4.320 -0.014 0.000 0.216 68 A C 2.347 180.077 177.584 0.243 0.000 1.186 68 A CA 2.091 54.253 52.037 0.208 0.000 0.620 68 A CB -0.662 18.405 19.000 0.112 0.000 0.822 68 A HN 0.345 nan 8.150 nan 0.000 0.443 69 V N -1.432 118.603 119.914 0.202 0.000 2.515 69 V HA -0.243 3.868 4.120 -0.014 0.000 0.250 69 V C 2.322 178.555 176.094 0.233 0.000 1.058 69 V CA 1.821 64.245 62.300 0.206 0.000 1.064 69 V CB -1.138 30.711 31.823 0.043 0.000 0.675 69 V HN 0.693 nan 8.190 nan 0.000 0.461 70 Y N 1.394 121.754 120.300 0.100 0.000 2.165 70 Y HA -0.291 4.250 4.550 -0.015 0.000 0.286 70 Y C 2.384 178.247 175.900 -0.062 0.000 1.155 70 Y CA 2.237 60.346 58.100 0.015 0.000 1.164 70 Y CB -0.306 38.136 38.460 -0.031 0.000 0.978 70 Y HN 0.410 nan 8.280 nan 0.000 0.513 71 H N -1.039 118.148 119.070 0.195 0.000 2.539 71 H HA 0.081 4.628 4.556 -0.014 0.000 0.267 71 H C 0.106 175.465 175.328 0.051 0.000 0.982 71 H CA 0.234 56.340 56.048 0.097 0.000 1.146 71 H CB -0.197 29.657 29.762 0.154 0.000 1.382 71 H HN 0.078 nan 8.280 nan 0.000 0.577 72 N N 1.552 120.352 118.700 0.168 0.000 2.408 72 N HA 0.019 4.751 4.740 -0.014 0.000 0.257 72 N C -1.924 173.598 175.510 0.019 0.000 1.064 72 N CA -2.208 50.912 53.050 0.117 0.000 0.952 72 N CB 1.283 39.886 38.487 0.195 0.000 1.093 72 N HN -0.017 nan 8.380 nan 0.000 0.490 73 P HA -0.149 nan 4.420 nan 0.000 0.223 73 P C 1.073 178.293 177.300 -0.133 0.000 1.144 73 P CA 0.895 63.956 63.100 -0.065 0.000 0.783 73 P CB 0.275 31.947 31.700 -0.047 0.000 0.771 74 Q N -0.883 118.766 119.800 -0.252 0.000 2.234 74 Q HA -0.183 4.148 4.340 -0.014 0.000 0.206 74 Q C 0.525 176.233 176.000 -0.486 0.000 0.980 74 Q CA 1.394 56.930 55.803 -0.446 0.000 0.869 74 Q CB -0.251 28.062 28.738 -0.709 0.000 0.912 74 Q HN 0.359 nan 8.270 nan 0.000 0.436 75 Y N -0.589 119.690 120.300 -0.035 0.000 2.681 75 Y HA 0.140 4.681 4.550 -0.014 0.000 0.267 75 Y C 1.744 177.596 175.900 -0.079 0.000 1.166 75 Y CA -0.304 57.768 58.100 -0.046 0.000 1.209 75 Y CB 0.203 38.641 38.460 -0.037 0.000 1.161 75 Y HN 0.182 nan 8.280 nan 0.000 0.534 76 Q N 1.184 120.981 119.800 -0.005 0.000 2.096 76 Q HA -0.237 4.094 4.340 -0.014 0.000 0.208 76 Q C 0.652 176.630 176.000 -0.037 0.000 0.993 76 Q CA 2.457 58.232 55.803 -0.048 0.000 0.862 76 Q CB 0.089 28.796 28.738 -0.052 0.000 0.915 76 Q HN 0.385 nan 8.270 nan 0.000 0.416 77 D N -0.037 120.357 120.400 -0.010 0.000 2.369 77 D HA 0.036 4.668 4.640 -0.014 0.000 0.211 77 D C -0.452 175.854 176.300 0.009 0.000 1.077 77 D CA 0.014 54.011 54.000 -0.006 0.000 0.842 77 D CB 0.081 40.879 40.800 -0.004 0.000 0.947 77 D HN 0.412 nan 8.370 nan 0.000 0.509 78 E N 1.744 121.964 120.200 0.033 0.000 2.415 78 E HA 0.056 4.397 4.350 -0.014 0.000 0.263 78 E C -0.164 176.436 176.600 -0.000 0.000 0.995 78 E CA 0.011 56.434 56.400 0.038 0.000 0.915 78 E CB 0.627 30.380 29.700 0.088 0.000 0.951 78 E HN -0.009 nan 8.360 nan 0.000 0.449 79 T N 0.652 115.205 114.554 -0.001 0.000 2.845 79 T HA 0.482 4.824 4.350 -0.014 0.000 0.288 79 T C -0.189 174.494 174.700 -0.028 0.000 0.980 79 T CA -0.919 61.173 62.100 -0.013 0.000 1.071 79 T CB 1.357 70.227 68.868 0.003 0.000 0.941 79 T HN 0.146 nan 8.240 nan 0.000 0.487 80 V N 3.876 123.751 119.914 -0.066 0.000 2.709 80 V HA 0.527 4.639 4.120 -0.014 0.000 0.308 80 V C -1.113 174.943 176.094 -0.063 0.000 1.062 80 V CA -1.060 61.169 62.300 -0.119 0.000 0.901 80 V CB 1.926 33.567 31.823 -0.304 0.000 1.003 80 V HN 0.913 nan 8.190 nan 0.000 0.425 81 F N 5.557 125.407 119.950 -0.167 0.000 2.361 81 F HA 0.563 5.081 4.527 -0.016 0.000 0.364 81 F C -0.815 174.938 175.800 -0.078 0.000 1.117 81 F CA -1.853 56.090 58.000 -0.094 0.000 1.071 81 F CB 0.390 39.375 39.000 -0.026 0.000 1.188 81 F HN 0.465 nan 8.300 nan 0.000 0.464 82 Y N 6.129 126.616 120.300 0.311 0.000 2.304 82 Y HA 0.460 5.002 4.550 -0.014 0.000 0.328 82 Y C -0.201 175.643 175.900 -0.093 0.000 1.123 82 Y CA -0.883 57.185 58.100 -0.054 0.000 1.218 82 Y CB 1.481 39.896 38.460 -0.075 0.000 1.207 82 Y HN 0.389 nan 8.280 nan 0.000 0.495 83 L N 4.620 125.707 121.223 -0.227 0.000 2.341 83 L HA 0.500 4.831 4.340 -0.014 0.000 0.278 83 L C -1.165 175.450 176.870 -0.425 0.000 1.005 83 L CA -0.482 54.233 54.840 -0.208 0.000 0.818 83 L CB 1.219 43.141 42.059 -0.230 0.000 1.259 83 L HN 0.535 nan 8.230 nan 0.000 0.418 84 F N -0.667 119.285 119.950 0.004 0.000 2.593 84 F HA 0.357 4.875 4.527 -0.015 0.000 0.320 84 F C 1.128 176.921 175.800 -0.011 0.000 1.060 84 F CA -0.606 57.377 58.000 -0.027 0.000 0.940 84 F CB 2.166 41.137 39.000 -0.047 0.000 1.268 84 F HN 0.476 nan 8.300 nan 0.000 0.475 85 T N -2.513 112.153 114.554 0.186 0.000 3.040 85 T HA 0.274 4.615 4.350 -0.014 0.000 0.250 85 T C -0.212 174.539 174.700 0.085 0.000 1.058 85 T CA 0.280 62.444 62.100 0.105 0.000 0.988 85 T CB -0.752 68.155 68.868 0.065 0.000 0.993 85 T HN 0.697 nan 8.240 nan 0.000 0.519 86 N N -0.579 118.167 118.700 0.075 0.000 3.043 86 N HA 0.386 5.117 4.740 -0.014 0.000 0.243 86 N C -2.911 172.488 175.510 -0.185 0.000 1.347 86 N CA -1.520 51.516 53.050 -0.023 0.000 0.896 86 N CB 0.857 39.372 38.487 0.047 0.000 1.501 86 N HN -0.269 nan 8.380 nan 0.000 0.504 87 P HA -0.044 nan 4.420 nan 0.000 0.227 87 P C 0.390 177.340 177.300 -0.583 0.000 1.161 87 P CA 1.302 63.991 63.100 -0.684 0.000 0.788 87 P CB 0.055 30.939 31.700 -1.359 0.000 0.822 88 H N 0.336 119.221 119.070 -0.309 0.000 2.352 88 H HA -0.114 4.433 4.556 -0.014 0.000 0.299 88 H C 1.693 176.901 175.328 -0.200 0.000 1.097 88 H CA 1.870 57.783 56.048 -0.225 0.000 1.311 88 H CB -0.559 29.108 29.762 -0.160 0.000 1.377 88 H HN 0.112 nan 8.280 nan 0.000 0.504 89 D N -0.047 120.316 120.400 -0.061 0.000 2.178 89 D HA -0.101 4.530 4.640 -0.014 0.000 0.202 89 D C 2.266 178.434 176.300 -0.221 0.000 0.974 89 D CA 0.648 54.614 54.000 -0.057 0.000 0.841 89 D CB -0.278 40.571 40.800 0.082 0.000 0.953 89 D HN 0.184 nan 8.370 nan 0.000 0.478 90 V N 1.077 120.669 119.914 -0.537 0.000 2.295 90 V HA -0.208 3.904 4.120 -0.014 0.000 0.246 90 V C 2.461 178.327 176.094 -0.379 0.000 1.049 90 V CA 0.992 62.826 62.300 -0.777 0.000 1.024 90 V CB -0.468 30.823 31.823 -0.887 0.000 0.648 90 V HN 0.143 nan 8.190 nan 0.000 0.447 91 L N 0.208 121.255 121.223 -0.294 0.000 2.012 91 L HA -0.186 4.145 4.340 -0.014 0.000 0.210 91 L C 2.490 179.284 176.870 -0.127 0.000 1.073 91 L CA 2.551 57.280 54.840 -0.186 0.000 0.748 91 L CB -1.119 40.841 42.059 -0.165 0.000 0.891 91 L HN 0.359 nan 8.230 nan 0.000 0.431 92 T N -0.522 113.967 114.554 -0.109 0.000 2.684 92 T HA -0.249 4.092 4.350 -0.014 0.000 0.267 92 T C 1.895 176.553 174.700 -0.071 0.000 1.036 92 T CA 2.223 64.281 62.100 -0.071 0.000 1.148 92 T CB -0.230 68.607 68.868 -0.052 0.000 0.863 92 T HN 0.326 nan 8.240 nan 0.000 0.436 93 M N 0.267 119.811 119.600 -0.093 0.000 2.156 93 M HA -0.035 4.437 4.480 -0.014 0.000 0.264 93 M C 2.475 178.712 176.300 -0.105 0.000 1.067 93 M CA 0.996 56.240 55.300 -0.093 0.000 1.131 93 M CB -0.410 32.126 32.600 -0.108 0.000 1.368 93 M HN 0.075 nan 8.290 nan 0.000 0.416 94 V N 0.502 120.344 119.914 -0.119 0.000 2.332 94 V HA -0.274 3.838 4.120 -0.014 0.000 0.248 94 V C 2.185 178.247 176.094 -0.053 0.000 1.055 94 V CA 1.826 64.071 62.300 -0.093 0.000 1.038 94 V CB -0.741 31.025 31.823 -0.095 0.000 0.651 94 V HN 0.441 nan 8.190 nan 0.000 0.450 95 R N -0.342 120.128 120.500 -0.050 0.000 2.237 95 R HA -0.090 4.241 4.340 -0.014 0.000 0.219 95 R C 1.726 178.021 176.300 -0.008 0.000 1.080 95 R CA 0.822 56.905 56.100 -0.027 0.000 0.995 95 R CB -0.133 30.148 30.300 -0.032 0.000 0.875 95 R HN 0.615 nan 8.270 nan 0.000 0.462 96 Q N -0.754 119.044 119.800 -0.003 0.000 2.204 96 Q HA 0.168 4.499 4.340 -0.014 0.000 0.209 96 Q C 0.411 176.481 176.000 0.116 0.000 0.861 96 Q CA 0.298 56.121 55.803 0.034 0.000 0.971 96 Q CB 1.502 30.257 28.738 0.029 0.000 1.095 96 Q HN 0.488 nan 8.270 nan 0.000 0.486 97 G N 0.235 109.083 108.800 0.080 0.000 2.176 97 G HA2 -0.233 3.718 3.960 -0.014 0.000 0.232 97 G HA3 -0.233 3.718 3.960 -0.014 0.000 0.232 97 G C 0.165 175.060 174.900 -0.008 0.000 0.986 97 G CA -0.200 44.986 45.100 0.143 0.000 0.643 97 G HN 0.236 nan 8.290 nan 0.000 0.522 98 V N 2.029 121.800 119.914 -0.238 0.000 2.415 98 V HA 0.235 4.346 4.120 -0.014 0.000 0.267 98 V C 0.888 176.830 176.094 -0.253 0.000 1.042 98 V CA 0.264 62.163 62.300 -0.667 0.000 1.000 98 V CB 1.159 32.621 31.823 -0.601 0.000 1.015 98 V HN 0.450 nan 8.190 nan 0.000 0.478 99 Q N 5.386 125.128 119.800 -0.097 0.000 2.348 99 Q HA 0.393 4.724 4.340 -0.014 0.000 0.251 99 Q C -0.603 175.446 176.000 0.083 0.000 1.113 99 Q CA 0.214 56.051 55.803 0.057 0.000 0.902 99 Q CB 0.600 29.424 28.738 0.144 0.000 1.333 99 Q HN 0.669 nan 8.270 nan 0.000 0.457 100 I N 1.730 122.333 120.570 0.055 0.000 2.390 100 I HA 0.206 4.368 4.170 -0.014 0.000 0.283 100 I C 0.693 176.841 176.117 0.052 0.000 1.016 100 I CA -0.258 61.091 61.300 0.082 0.000 1.151 100 I CB 1.481 39.530 38.000 0.082 0.000 1.293 100 I HN 0.640 nan 8.210 nan 0.000 0.458 101 A N 4.108 126.963 122.820 0.058 0.000 1.898 101 A HA 0.008 4.320 4.320 -0.014 0.000 0.214 101 A C 1.160 178.766 177.584 0.036 0.000 1.183 101 A CA 1.416 53.478 52.037 0.042 0.000 0.622 101 A CB 0.036 19.062 19.000 0.043 0.000 0.824 101 A HN 0.595 nan 8.150 nan 0.000 0.444 102 T N -1.604 112.975 114.554 0.042 0.000 2.916 102 T HA 0.526 4.867 4.350 -0.014 0.000 0.298 102 T C -1.366 173.360 174.700 0.042 0.000 1.031 102 T CA -0.582 61.539 62.100 0.035 0.000 0.993 102 T CB 1.216 70.103 68.868 0.031 0.000 1.045 102 T HN 0.395 nan 8.240 nan 0.000 0.454 103 L N 4.823 126.066 121.223 0.033 0.000 2.305 103 L HA 0.554 4.885 4.340 -0.014 0.000 0.284 103 L C -0.005 176.878 176.870 0.021 0.000 1.013 103 L CA -0.464 54.397 54.840 0.036 0.000 0.819 103 L CB 1.315 43.390 42.059 0.027 0.000 1.227 103 L HN 0.852 nan 8.230 nan 0.000 0.417 104 N N 5.164 123.862 118.700 -0.003 0.000 2.455 104 N HA 0.307 5.038 4.740 -0.014 0.000 0.280 104 N C -1.212 174.274 175.510 -0.040 0.000 1.055 104 N CA -0.453 52.560 53.050 -0.062 0.000 0.961 104 N CB 0.873 39.229 38.487 -0.217 0.000 1.121 104 N HN 0.585 nan 8.380 nan 0.000 0.476 105 I N 2.972 123.528 120.570 -0.024 0.000 2.355 105 I HA 0.305 4.466 4.170 -0.014 0.000 0.288 105 I C 1.177 177.298 176.117 0.007 0.000 0.999 105 I CA -0.213 61.095 61.300 0.013 0.000 1.163 105 I CB 1.983 39.977 38.000 -0.009 0.000 1.316 105 I HN 0.760 nan 8.210 nan 0.000 0.454 106 G N 3.659 112.469 108.800 0.016 0.000 2.728 106 G HA2 0.504 4.455 3.960 -0.014 0.000 0.203 106 G HA3 0.504 4.455 3.960 -0.014 0.000 0.203 106 G C 0.446 175.404 174.900 0.097 0.000 1.073 106 G CA 0.211 45.343 45.100 0.054 0.000 0.778 106 G HN 0.771 nan 8.290 nan 0.000 0.553 107 G N 0.308 109.160 108.800 0.087 0.000 2.505 107 G HA2 0.483 4.434 3.960 -0.014 0.000 0.292 107 G HA3 0.483 4.434 3.960 -0.014 0.000 0.292 107 G C -1.212 173.735 174.900 0.078 0.000 1.332 107 G CA -0.631 44.519 45.100 0.083 0.000 1.286 107 G HN 0.051 nan 8.290 nan 0.000 0.606 108 M N 2.697 122.347 119.600 0.085 0.000 2.035 108 M HA 0.494 4.965 4.480 -0.014 0.000 0.286 108 M C 0.399 176.753 176.300 0.090 0.000 0.907 108 M CA -0.587 54.764 55.300 0.086 0.000 0.935 108 M CB 1.981 34.645 32.600 0.107 0.000 1.557 108 M HN 0.685 nan 8.290 nan 0.000 0.426 109 A N 2.394 125.260 122.820 0.077 0.000 2.445 109 A HA 0.207 4.518 4.320 -0.014 0.000 0.242 109 A C -0.952 176.717 177.584 0.142 0.000 1.075 109 A CA -0.106 51.996 52.037 0.109 0.000 0.777 109 A CB 0.311 19.358 19.000 0.079 0.000 1.013 109 A HN 0.907 nan 8.150 nan 0.000 0.493 110 W N 2.999 124.308 121.300 0.016 0.000 2.216 110 W HA 0.487 5.138 4.660 -0.015 0.000 0.326 110 W C 0.794 177.321 176.519 0.013 0.000 1.319 110 W CA 0.249 57.604 57.345 0.016 0.000 1.213 110 W CB 0.518 29.986 29.460 0.013 0.000 1.171 110 W HN 0.814 nan 8.180 nan 0.000 0.557 111 R N 4.768 124.840 120.500 -0.714 0.000 2.739 111 R HA 0.550 4.881 4.340 -0.014 0.000 0.271 111 R C -2.941 172.554 176.300 -1.342 0.000 1.010 111 R CA -2.285 53.394 56.100 -0.701 0.000 0.897 111 R CB 0.920 31.060 30.300 -0.267 0.000 1.236 111 R HN 0.128 nan 8.270 nan 0.000 0.466 112 P HA 0.018 nan 4.420 nan 0.000 0.261 112 P C 0.538 177.591 177.300 -0.413 0.000 1.173 112 P CA 1.883 64.658 63.100 -0.542 0.000 0.760 112 P CB 0.614 32.217 31.700 -0.163 0.000 0.783 113 G N 1.650 110.260 108.800 -0.317 0.000 2.259 113 G HA2 -0.170 3.781 3.960 -0.014 0.000 0.217 113 G HA3 -0.170 3.781 3.960 -0.014 0.000 0.217 113 G C 0.105 174.876 174.900 -0.215 0.000 1.001 113 G CA -0.330 44.649 45.100 -0.202 0.000 0.627 113 G HN 0.495 nan 8.290 nan 0.000 0.501 114 K N 0.435 120.597 120.400 -0.395 0.000 2.095 114 K HA 0.674 4.986 4.320 -0.014 0.000 0.252 114 K C -0.306 176.214 176.600 -0.133 0.000 0.977 114 K CA -0.498 55.610 56.287 -0.299 0.000 0.900 114 K CB 1.289 33.528 32.500 -0.435 0.000 1.060 114 K HN 0.036 nan 8.250 nan 0.000 0.449 115 K N 2.026 122.446 120.400 0.034 0.000 2.376 115 K HA 0.195 4.506 4.320 -0.014 0.000 0.257 115 K C -0.421 176.306 176.600 0.212 0.000 0.939 115 K CA -0.724 55.669 56.287 0.176 0.000 0.809 115 K CB 2.004 34.568 32.500 0.107 0.000 1.121 115 K HN 0.533 nan 8.250 nan 0.000 0.425 116 Q N 2.111 122.100 119.800 0.314 0.000 2.330 116 Q HA -0.005 4.326 4.340 -0.014 0.000 0.279 116 Q C 0.639 176.709 176.000 0.117 0.000 1.024 116 Q CA 0.128 56.070 55.803 0.232 0.000 0.900 116 Q CB 0.663 29.506 28.738 0.174 0.000 1.221 116 Q HN 0.564 nan 8.270 nan 0.000 0.396 117 L N 3.182 124.458 121.223 0.088 0.000 2.269 117 L HA 0.337 4.668 4.340 -0.014 0.000 0.200 117 L C 0.366 177.253 176.870 0.027 0.000 1.069 117 L CA 1.303 56.170 54.840 0.044 0.000 0.804 117 L CB 0.575 42.650 42.059 0.026 0.000 0.987 117 L HN 0.755 nan 8.230 nan 0.000 0.468 118 T N -1.720 112.855 114.554 0.034 0.000 2.718 118 T HA 0.189 4.530 4.350 -0.014 0.000 0.306 118 T C -1.503 173.217 174.700 0.034 0.000 1.485 118 T CA -0.814 61.300 62.100 0.023 0.000 0.997 118 T CB 0.873 69.746 68.868 0.009 0.000 1.504 118 T HN 0.092 nan 8.240 nan 0.000 0.497 119 K N 1.148 121.565 120.400 0.027 0.000 2.524 119 K HA 0.344 4.655 4.320 -0.014 0.000 0.279 119 K C 1.063 177.693 176.600 0.051 0.000 0.993 119 K CA 1.152 57.459 56.287 0.034 0.000 1.030 119 K CB -0.032 32.485 32.500 0.029 0.000 0.891 119 K HN 1.090 nan 8.250 nan 0.000 0.488 120 A N 1.735 124.592 122.820 0.061 0.000 3.661 120 A HA -0.165 4.147 4.320 -0.014 0.000 0.269 120 A C -0.164 177.470 177.584 0.084 0.000 1.056 120 A CA 1.306 53.388 52.037 0.075 0.000 1.159 120 A CB -1.613 17.436 19.000 0.081 0.000 1.105 120 A HN 0.393 nan 8.150 nan 0.000 0.907 121 V N 1.099 121.062 119.914 0.082 0.000 2.482 121 V HA 0.660 4.771 4.120 -0.014 0.000 0.295 121 V C -0.003 176.156 176.094 0.110 0.000 1.026 121 V CA 0.108 62.460 62.300 0.086 0.000 0.856 121 V CB 1.805 33.657 31.823 0.049 0.000 1.001 121 V HN 0.551 nan 8.190 nan 0.000 0.424 122 S N 5.685 121.465 115.700 0.132 0.000 2.536 122 S HA 0.889 5.350 4.470 -0.014 0.000 0.298 122 S C -0.741 173.911 174.600 0.087 0.000 1.083 122 S CA -0.607 57.682 58.200 0.148 0.000 0.995 122 S CB 1.805 65.154 63.200 0.248 0.000 1.058 122 S HN 0.523 nan 8.310 nan 0.000 0.488 123 L N 1.971 123.236 121.223 0.068 0.000 2.415 123 L HA 0.641 4.973 4.340 -0.014 0.000 0.256 123 L C -1.284 175.601 176.870 0.025 0.000 1.010 123 L CA -1.068 53.809 54.840 0.062 0.000 0.826 123 L CB 2.166 44.285 42.059 0.100 0.000 1.405 123 L HN 0.636 nan 8.230 nan 0.000 0.410 124 D N -0.731 119.684 120.400 0.025 0.000 2.467 124 D HA 0.480 5.111 4.640 -0.014 0.000 0.245 124 D C -2.436 173.888 176.300 0.040 0.000 1.038 124 D CA -2.150 51.858 54.000 0.013 0.000 1.038 124 D CB 1.014 41.806 40.800 -0.015 0.000 1.278 124 D HN 0.051 nan 8.370 nan 0.000 0.564 125 P HA -0.165 nan 4.420 nan 0.000 0.217 125 P C 1.037 178.370 177.300 0.054 0.000 1.148 125 P CA 1.671 64.796 63.100 0.042 0.000 0.828 125 P CB 0.187 31.906 31.700 0.031 0.000 0.783 126 Q N -0.542 119.299 119.800 0.068 0.000 2.084 126 Q HA -0.158 4.174 4.340 -0.014 0.000 0.202 126 Q C 1.898 177.998 176.000 0.168 0.000 0.978 126 Q CA 1.503 57.390 55.803 0.141 0.000 0.844 126 Q CB -1.131 27.681 28.738 0.123 0.000 0.898 126 Q HN 0.291 nan 8.270 nan 0.000 0.426 127 D N 0.088 120.532 120.400 0.073 0.000 2.104 127 D HA -0.142 4.490 4.640 -0.014 0.000 0.194 127 D C 1.875 178.106 176.300 -0.116 0.000 0.994 127 D CA 1.036 54.936 54.000 -0.166 0.000 0.830 127 D CB -0.166 40.628 40.800 -0.010 0.000 0.959 127 D HN 0.263 nan 8.370 nan 0.000 0.452 128 I N 0.474 121.085 120.570 0.068 0.000 2.226 128 I HA -0.283 3.878 4.170 -0.014 0.000 0.245 128 I C 2.484 178.651 176.117 0.084 0.000 1.100 128 I CA 0.883 62.274 61.300 0.151 0.000 1.374 128 I CB -0.132 37.932 38.000 0.107 0.000 1.057 128 I HN -0.066 nan 8.210 nan 0.000 0.413 129 Q N 1.235 121.052 119.800 0.028 0.000 2.124 129 Q HA -0.170 4.161 4.340 -0.014 0.000 0.202 129 Q C 2.161 178.133 176.000 -0.046 0.000 0.977 129 Q CA 2.174 57.984 55.803 0.011 0.000 0.850 129 Q CB -0.328 28.423 28.738 0.022 0.000 0.901 129 Q HN 0.505 nan 8.270 nan 0.000 0.429 130 A N -0.646 122.071 122.820 -0.173 0.000 1.902 130 A HA -0.144 4.167 4.320 -0.014 0.000 0.217 130 A C 1.828 179.242 177.584 -0.284 0.000 1.181 130 A CA 1.459 53.303 52.037 -0.322 0.000 0.623 130 A CB -0.904 17.663 19.000 -0.722 0.000 0.818 130 A HN 0.451 nan 8.150 nan 0.000 0.443 131 F N 0.013 119.880 119.950 -0.140 0.000 2.171 131 F HA -0.099 4.420 4.527 -0.015 0.000 0.300 131 F C 2.546 178.304 175.800 -0.070 0.000 1.090 131 F CA 1.435 59.371 58.000 -0.106 0.000 1.293 131 F CB -0.436 38.511 39.000 -0.089 0.000 1.013 131 F HN 0.135 nan 8.300 nan 0.000 0.486 132 R N 0.031 120.604 120.500 0.120 0.000 2.096 132 R HA -0.130 4.201 4.340 -0.014 0.000 0.235 132 R C 2.043 178.361 176.300 0.030 0.000 1.127 132 R CA 1.294 57.433 56.100 0.065 0.000 0.968 132 R CB -0.382 29.948 30.300 0.049 0.000 0.861 132 R HN 0.238 nan 8.270 nan 0.000 0.440 133 E N 0.880 121.080 120.200 0.000 0.000 2.106 133 E HA -0.126 4.216 4.350 -0.014 0.000 0.192 133 E C 2.155 178.743 176.600 -0.020 0.000 0.984 133 E CA 0.818 57.208 56.400 -0.017 0.000 0.806 133 E CB -0.129 29.548 29.700 -0.038 0.000 0.750 133 E HN 0.335 nan 8.360 nan 0.000 0.458 134 L N 0.828 122.036 121.223 -0.024 0.000 2.046 134 L HA -0.218 4.113 4.340 -0.014 0.000 0.208 134 L C 2.378 179.255 176.870 0.011 0.000 1.077 134 L CA 1.646 56.475 54.840 -0.019 0.000 0.747 134 L CB -0.354 41.697 42.059 -0.015 0.000 0.896 134 L HN 0.099 nan 8.230 nan 0.000 0.432 135 D N 0.023 120.443 120.400 0.033 0.000 2.144 135 D HA -0.205 4.427 4.640 -0.014 0.000 0.199 135 D C 2.101 178.410 176.300 0.015 0.000 0.984 135 D CA 1.274 55.291 54.000 0.027 0.000 0.834 135 D CB 0.133 40.953 40.800 0.033 0.000 0.955 135 D HN 0.120 nan 8.370 nan 0.000 0.465 136 K N -0.306 120.101 120.400 0.012 0.000 2.147 136 K HA -0.068 4.243 4.320 -0.014 0.000 0.205 136 K C 1.906 178.509 176.600 0.004 0.000 1.049 136 K CA 0.703 56.995 56.287 0.008 0.000 0.936 136 K CB -0.082 32.422 32.500 0.005 0.000 0.722 136 K HN 0.312 nan 8.250 nan 0.000 0.446 137 L N -0.252 120.971 121.223 0.000 0.000 2.599 137 L HA 0.052 4.383 4.340 -0.014 0.000 0.230 137 L C 1.080 177.952 176.870 0.004 0.000 1.141 137 L CA 0.394 55.234 54.840 -0.001 0.000 0.877 137 L CB 0.003 42.056 42.059 -0.011 0.000 1.009 137 L HN 0.475 nan 8.230 nan 0.000 0.447 138 G N -0.266 108.538 108.800 0.007 0.000 2.157 138 G HA2 -0.233 3.718 3.960 -0.014 0.000 0.239 138 G HA3 -0.233 3.718 3.960 -0.014 0.000 0.239 138 G C 0.204 175.111 174.900 0.012 0.000 0.982 138 G CA -0.087 45.019 45.100 0.010 0.000 0.650 138 G HN 0.070 nan 8.290 nan 0.000 0.527 139 V N 1.715 121.635 119.914 0.010 0.000 2.508 139 V HA 0.264 4.376 4.120 -0.014 0.000 0.281 139 V C 1.001 177.105 176.094 0.017 0.000 1.041 139 V CA 0.031 62.338 62.300 0.012 0.000 1.016 139 V CB 1.174 32.999 31.823 0.002 0.000 0.984 139 V HN 0.322 nan 8.190 nan 0.000 0.478 140 K N 5.445 125.855 120.400 0.017 0.000 2.298 140 K HA 0.469 4.781 4.320 -0.014 0.000 0.280 140 K C -0.797 175.810 176.600 0.011 0.000 1.032 140 K CA -0.272 56.022 56.287 0.013 0.000 0.958 140 K CB 0.793 33.301 32.500 0.014 0.000 0.978 140 K HN 0.505 nan 8.250 nan 0.000 0.472 141 L N 3.041 124.261 121.223 -0.006 0.000 2.276 141 L HA 0.204 4.535 4.340 -0.014 0.000 0.286 141 L C -0.421 176.421 176.870 -0.046 0.000 1.024 141 L CA -0.668 54.153 54.840 -0.031 0.000 0.826 141 L CB 0.996 43.009 42.059 -0.077 0.000 1.211 141 L HN 0.603 nan 8.230 nan 0.000 0.422 142 D N 4.333 124.716 120.400 -0.028 0.000 2.462 142 D HA 0.258 4.889 4.640 -0.014 0.000 0.249 142 D C -0.900 175.395 176.300 -0.009 0.000 1.117 142 D CA -0.491 53.505 54.000 -0.007 0.000 0.900 142 D CB 1.162 41.976 40.800 0.024 0.000 1.039 142 D HN 0.188 nan 8.370 nan 0.000 0.516 143 L N 5.208 126.415 121.223 -0.027 0.000 2.283 143 L HA 0.467 4.798 4.340 -0.014 0.000 0.287 143 L C -0.620 176.278 176.870 0.047 0.000 1.073 143 L CA 0.138 54.968 54.840 -0.016 0.000 0.822 143 L CB -0.243 41.779 42.059 -0.061 0.000 1.186 143 L HN 0.460 nan 8.230 nan 0.000 0.436 144 R N 3.272 123.834 120.500 0.103 0.000 2.515 144 R HA 0.378 4.709 4.340 -0.014 0.000 0.278 144 R C -0.156 176.315 176.300 0.286 0.000 1.107 144 R CA -0.868 55.347 56.100 0.192 0.000 0.945 144 R CB 0.869 31.322 30.300 0.255 0.000 1.219 144 R HN 0.254 nan 8.270 nan 0.000 0.434 145 V N 1.461 121.521 119.914 0.244 0.000 2.270 145 V HA -0.105 4.006 4.120 -0.014 0.000 0.245 145 V C 1.072 177.459 176.094 0.487 0.000 1.043 145 V CA 1.729 64.200 62.300 0.283 0.000 1.014 145 V CB -0.038 31.898 31.823 0.188 0.000 0.645 145 V HN 0.651 nan 8.190 nan 0.000 0.447 146 V N -3.294 116.821 119.914 0.334 0.000 2.864 146 V HA 0.872 4.984 4.120 -0.014 0.000 0.314 146 V C 0.972 177.001 176.094 -0.108 0.000 1.073 146 V CA -0.343 62.033 62.300 0.127 0.000 0.956 146 V CB 1.323 33.129 31.823 -0.029 0.000 1.023 146 V HN 0.148 nan 8.190 nan 0.000 0.435 147 A N 2.433 124.753 122.820 -0.834 0.000 1.940 147 A HA -0.113 4.198 4.320 -0.014 0.000 0.219 147 A C 2.174 179.587 177.584 -0.285 0.000 1.176 147 A CA 2.528 54.087 52.037 -0.796 0.000 0.631 147 A CB -0.993 17.318 19.000 -1.148 0.000 0.814 147 A HN 1.730 nan 8.150 nan 0.000 0.446 148 S N -0.357 115.200 115.700 -0.238 0.000 2.561 148 S HA 0.005 4.466 4.470 -0.014 0.000 0.225 148 S C 0.085 174.649 174.600 -0.060 0.000 0.977 148 S CA 0.129 58.253 58.200 -0.127 0.000 0.926 148 S CB -0.383 62.746 63.200 -0.117 0.000 0.769 148 S HN 0.443 nan 8.310 nan 0.000 0.533 149 D N 3.622 124.004 120.400 -0.030 0.000 2.362 149 D HA 0.354 4.986 4.640 -0.014 0.000 0.242 149 D C -2.560 173.752 176.300 0.020 0.000 1.132 149 D CA -1.572 52.435 54.000 0.012 0.000 0.907 149 D CB 0.432 41.263 40.800 0.052 0.000 1.195 149 D HN 0.146 nan 8.370 nan 0.000 0.429 150 P HA 0.030 nan 4.420 nan 0.000 0.267 150 P C -0.357 176.960 177.300 0.028 0.000 1.205 150 P CA -0.081 63.028 63.100 0.015 0.000 0.765 150 P CB 0.550 32.255 31.700 0.008 0.000 0.828 151 S N 2.439 118.156 115.700 0.029 0.000 2.531 151 S HA 0.256 4.718 4.470 -0.014 0.000 0.279 151 S C -0.230 174.377 174.600 0.012 0.000 1.305 151 S CA -0.390 57.830 58.200 0.033 0.000 1.058 151 S CB -0.108 63.113 63.200 0.035 0.000 0.899 151 S HN 0.162 nan 8.310 nan 0.000 0.493 152 V N 5.645 125.560 119.914 0.002 0.000 2.555 152 V HA 0.342 4.453 4.120 -0.014 0.000 0.302 152 V C 0.181 176.251 176.094 -0.041 0.000 1.038 152 V CA -1.045 61.244 62.300 -0.019 0.000 0.887 152 V CB 1.669 33.479 31.823 -0.022 0.000 0.991 152 V HN 0.961 nan 8.190 nan 0.000 0.434 153 N N 3.341 122.013 118.700 -0.046 0.000 2.405 153 N HA 0.182 4.914 4.740 -0.014 0.000 0.260 153 N C 1.088 176.535 175.510 -0.106 0.000 1.152 153 N CA -0.190 52.821 53.050 -0.066 0.000 0.948 153 N CB 0.669 39.129 38.487 -0.045 0.000 1.111 153 N HN 0.799 nan 8.380 nan 0.000 0.485 154 I N 4.185 124.649 120.570 -0.176 0.000 2.361 154 I HA -0.249 3.912 4.170 -0.014 0.000 0.251 154 I C 1.442 177.429 176.117 -0.216 0.000 1.133 154 I CA 1.070 62.215 61.300 -0.257 0.000 1.413 154 I CB 0.145 37.841 38.000 -0.507 0.000 1.073 154 I HN 0.718 nan 8.210 nan 0.000 0.424 155 L N 0.179 121.298 121.223 -0.174 0.000 2.056 155 L HA -0.219 4.113 4.340 -0.014 0.000 0.207 155 L C 2.113 178.945 176.870 -0.062 0.000 1.078 155 L CA 1.251 56.034 54.840 -0.095 0.000 0.749 155 L CB -0.822 41.207 42.059 -0.049 0.000 0.901 155 L HN 0.263 nan 8.230 nan 0.000 0.433 156 D N 0.086 120.451 120.400 -0.058 0.000 2.117 156 D HA -0.208 4.424 4.640 -0.014 0.000 0.197 156 D C 2.057 178.329 176.300 -0.047 0.000 0.987 156 D CA 1.143 55.118 54.000 -0.041 0.000 0.829 156 D CB -0.008 40.772 40.800 -0.034 0.000 0.961 156 D HN 0.076 nan 8.370 nan 0.000 0.460 157 K N 1.026 121.390 120.400 -0.061 0.000 2.026 157 K HA -0.058 4.254 4.320 -0.014 0.000 0.208 157 K C 2.084 178.652 176.600 -0.054 0.000 1.048 157 K CA 0.806 57.059 56.287 -0.056 0.000 0.929 157 K CB -0.569 31.892 32.500 -0.064 0.000 0.713 157 K HN 0.109 nan 8.250 nan 0.000 0.439 158 I N 1.116 121.649 120.570 -0.061 0.000 2.163 158 I HA -0.300 3.861 4.170 -0.014 0.000 0.243 158 I C 1.443 177.534 176.117 -0.044 0.000 1.085 158 I CA 1.302 62.575 61.300 -0.044 0.000 1.347 158 I CB -0.396 37.583 38.000 -0.034 0.000 1.044 158 I HN 0.227 nan 8.210 nan 0.000 0.408 159 N N 0.678 119.354 118.700 -0.040 0.000 2.520 159 N HA -0.142 4.589 4.740 -0.014 0.000 0.185 159 N C 1.513 176.986 175.510 -0.063 0.000 1.068 159 N CA 0.732 53.757 53.050 -0.041 0.000 0.911 159 N CB -0.213 38.263 38.487 -0.017 0.000 0.961 159 N HN 0.472 nan 8.380 nan 0.000 0.446 160 E N -0.624 119.540 120.200 -0.060 0.000 2.150 160 E HA -0.085 4.256 4.350 -0.014 0.000 0.193 160 E C 0.955 177.498 176.600 -0.095 0.000 0.985 160 E CA 1.414 57.776 56.400 -0.064 0.000 0.814 160 E CB 0.131 29.802 29.700 -0.048 0.000 0.752 160 E HN 0.491 nan 8.360 nan 0.000 0.466 161 T N -3.175 111.314 114.554 -0.108 0.000 3.043 161 T HA 0.570 4.912 4.350 -0.014 0.000 0.272 161 T C 0.057 174.633 174.700 -0.207 0.000 0.990 161 T CA -0.177 61.840 62.100 -0.138 0.000 0.897 161 T CB 1.021 69.838 68.868 -0.084 0.000 1.111 161 T HN 0.095 nan 8.240 nan 0.000 0.529 162 A N 0.729 123.418 122.820 -0.217 0.000 2.498 162 A HA 0.765 5.076 4.320 -0.014 0.000 0.298 162 A C -1.039 176.396 177.584 -0.249 0.000 1.075 162 A CA -1.014 50.878 52.037 -0.242 0.000 0.714 162 A CB 1.009 19.961 19.000 -0.080 0.000 1.299 162 A HN 0.303 nan 8.150 nan 0.000 0.407 163 F N 0.528 120.483 119.950 0.009 0.000 2.459 163 F HA 0.471 4.990 4.527 -0.014 0.000 0.346 163 F C 0.878 176.683 175.800 0.009 0.000 1.128 163 F CA 0.660 58.665 58.000 0.008 0.000 1.268 163 F CB 0.548 39.553 39.000 0.007 0.000 1.161 163 F HN 0.829 nan 8.300 nan 0.000 0.583 164 C N 0.000 119.433 119.300 0.222 0.000 2.653 164 C HA 0.000 4.451 4.460 -0.014 0.000 0.325 164 C CA 0.000 59.090 59.018 0.120 0.000 1.963 164 C CB 0.000 27.797 27.740 0.095 0.000 2.134 164 C HN 0.000 nan 8.230 nan 0.000 0.568