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 1tjl_1_A DATA FIRST_RESID 7 DATA SEQUENCE RKTSSLSILA IAGVEPYQEK PGEEYMNEAQ LAHFRRILEA WRNQLRDEVD DATA SEQUENCE RTVTHMQDEA ANFPDPVDRA AQEEEFSLEL RNRDRERKLI KKIEKTLKKV DATA SEQUENCE EDEDFGYCES CGVEIGIRRL EARPTADLCI DCKTLAEIRE KQMAG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 7 R HA 0.000 nan 4.340 nan 0.000 0.208 7 R C 0.000 176.293 176.300 -0.012 0.000 0.893 7 R CA 0.000 56.094 56.100 -0.009 0.000 0.921 7 R CB 0.000 30.293 30.300 -0.012 0.000 0.687 8 K N 2.649 123.044 120.400 -0.009 0.000 2.086 8 K HA 0.067 4.366 4.320 -0.035 0.000 0.215 8 K C -0.361 176.233 176.600 -0.010 0.000 1.207 8 K CA 0.579 56.861 56.287 -0.008 0.000 1.206 8 K CB -0.056 32.441 32.500 -0.006 0.000 1.253 8 K HN 0.396 nan 8.250 nan 0.000 0.234 9 T N -0.612 113.934 114.554 -0.013 0.000 2.863 9 T HA 0.123 4.452 4.350 -0.035 0.000 0.285 9 T C 1.260 175.952 174.700 -0.013 0.000 1.009 9 T CA -0.743 61.349 62.100 -0.013 0.000 0.989 9 T CB 1.936 70.794 68.868 -0.016 0.000 1.004 9 T HN 0.128 nan 8.240 nan 0.000 0.455 10 S N 1.871 117.565 115.700 -0.010 0.000 2.359 10 S HA -0.079 4.370 4.470 -0.035 0.000 0.224 10 S C 1.409 176.003 174.600 -0.010 0.000 1.035 10 S CA 1.076 59.271 58.200 -0.008 0.000 1.018 10 S CB -0.174 63.022 63.200 -0.005 0.000 0.876 10 S HN 0.914 nan 8.310 nan 0.000 0.448 11 S N 2.220 117.914 115.700 -0.010 0.000 2.448 11 S HA 0.412 4.861 4.470 -0.035 0.000 0.279 11 S C 0.002 174.587 174.600 -0.026 0.000 1.195 11 S CA -0.715 57.478 58.200 -0.011 0.000 1.051 11 S CB -0.224 62.974 63.200 -0.002 0.000 0.948 11 S HN 0.333 nan 8.310 nan 0.000 0.493 12 L N 3.614 124.815 121.223 -0.038 0.000 3.184 12 L HA -0.187 4.132 4.340 -0.035 0.000 0.355 12 L C 1.904 178.727 176.870 -0.078 0.000 1.167 12 L CA 0.424 55.223 54.840 -0.067 0.000 0.816 12 L CB -0.223 41.774 42.059 -0.103 0.000 1.165 12 L HN 1.101 nan 8.230 nan 0.000 0.603 13 S N 2.826 118.482 115.700 -0.074 0.000 2.528 13 S HA -0.156 4.293 4.470 -0.035 0.000 0.244 13 S C 1.423 175.961 174.600 -0.102 0.000 0.982 13 S CA 1.037 59.198 58.200 -0.065 0.000 0.953 13 S CB -0.340 62.834 63.200 -0.044 0.000 0.754 13 S HN 0.613 nan 8.310 nan 0.000 0.529 14 I N 0.897 121.361 120.570 -0.177 0.000 2.202 14 I HA -0.125 4.024 4.170 -0.035 0.000 0.242 14 I C 2.383 178.395 176.117 -0.175 0.000 1.091 14 I CA 1.218 62.344 61.300 -0.291 0.000 1.368 14 I CB -0.513 37.195 38.000 -0.487 0.000 1.058 14 I HN 0.309 nan 8.210 nan 0.000 0.410 15 L N 0.680 121.834 121.223 -0.115 0.000 2.201 15 L HA -0.118 4.201 4.340 -0.035 0.000 0.212 15 L C 2.809 179.647 176.870 -0.054 0.000 1.105 15 L CA 0.894 55.694 54.840 -0.066 0.000 0.775 15 L CB -0.564 41.480 42.059 -0.025 0.000 0.913 15 L HN 0.250 nan 8.230 nan 0.000 0.440 16 A N 0.453 123.241 122.820 -0.053 0.000 1.897 16 A HA -0.117 4.182 4.320 -0.035 0.000 0.215 16 A C 2.166 179.733 177.584 -0.029 0.000 1.181 16 A CA 0.951 52.967 52.037 -0.035 0.000 0.620 16 A CB -0.452 18.530 19.000 -0.031 0.000 0.821 16 A HN 0.277 nan 8.150 nan 0.000 0.443 17 I N 0.156 120.705 120.570 -0.035 0.000 2.151 17 I HA -0.244 3.905 4.170 -0.035 0.000 0.243 17 I C 1.718 177.835 176.117 0.001 0.000 1.080 17 I CA 0.834 62.131 61.300 -0.005 0.000 1.339 17 I CB -0.434 37.571 38.000 0.007 0.000 1.039 17 I HN 0.355 nan 8.210 nan 0.000 0.409 18 A N 0.303 123.111 122.820 -0.020 0.000 2.271 18 A HA 0.515 4.814 4.320 -0.035 0.000 0.288 18 A C 1.063 178.624 177.584 -0.038 0.000 1.094 18 A CA 0.081 52.102 52.037 -0.027 0.000 0.828 18 A CB 0.360 19.327 19.000 -0.055 0.000 1.091 18 A HN 0.371 nan 8.150 nan 0.000 0.493 19 G N 0.067 108.843 108.800 -0.040 0.000 3.374 19 G HA2 0.409 4.348 3.960 -0.035 0.000 0.252 19 G HA3 0.409 4.348 3.960 -0.035 0.000 0.252 19 G C 0.085 174.958 174.900 -0.045 0.000 1.326 19 G CA 0.087 45.167 45.100 -0.034 0.000 1.133 19 G HN 0.562 nan 8.290 nan 0.000 0.528 20 V N -0.301 119.573 119.914 -0.067 0.000 2.607 20 V HA 0.380 4.479 4.120 -0.035 0.000 0.289 20 V C 0.092 176.179 176.094 -0.011 0.000 1.053 20 V CA -0.890 61.363 62.300 -0.079 0.000 0.996 20 V CB 1.834 33.532 31.823 -0.208 0.000 0.995 20 V HN 0.312 nan 8.190 nan 0.000 0.476 21 E N 3.368 123.598 120.200 0.049 0.000 2.207 21 E HA 0.458 4.787 4.350 -0.035 0.000 0.270 21 E C -2.616 174.064 176.600 0.132 0.000 0.927 21 E CA -2.293 54.144 56.400 0.062 0.000 0.799 21 E CB 1.891 31.614 29.700 0.039 0.000 1.172 21 E HN 0.517 nan 8.360 nan 0.000 0.404 22 P HA -0.160 nan 4.420 nan 0.000 0.263 22 P C -1.164 176.175 177.300 0.065 0.000 1.175 22 P CA 0.480 63.635 63.100 0.092 0.000 0.761 22 P CB 0.093 31.820 31.700 0.045 0.000 0.794 23 Y N 3.323 123.528 120.300 -0.157 0.000 2.632 23 Y HA -0.020 4.510 4.550 -0.033 0.000 0.329 23 Y C 0.732 176.529 175.900 -0.172 0.000 1.174 23 Y CA 0.144 58.038 58.100 -0.344 0.000 1.469 23 Y CB 0.218 38.292 38.460 -0.644 0.000 1.242 23 Y HN 0.356 nan 8.280 nan 0.000 0.540 24 Q N 4.834 124.183 119.800 -0.751 0.000 2.566 24 Q HA 0.181 4.500 4.340 -0.035 0.000 0.221 24 Q C -0.647 174.955 176.000 -0.663 0.000 1.195 24 Q CA -0.358 55.129 55.803 -0.526 0.000 0.967 24 Q CB -0.311 28.207 28.738 -0.368 0.000 1.337 24 Q HN 0.594 nan 8.270 nan 0.000 0.553 25 E N 1.940 121.920 120.200 -0.367 0.000 2.415 25 E HA 0.093 4.422 4.350 -0.035 0.000 0.260 25 E C -0.692 175.847 176.600 -0.102 0.000 1.016 25 E CA -0.164 56.152 56.400 -0.140 0.000 0.924 25 E CB 0.541 30.278 29.700 0.061 0.000 0.961 25 E HN 0.279 nan 8.360 nan 0.000 0.459 26 K N 3.911 124.269 120.400 -0.071 0.000 2.126 26 K HA 0.141 4.440 4.320 -0.035 0.000 0.257 26 K C -1.593 175.008 176.600 0.001 0.000 1.007 26 K CA -1.570 54.692 56.287 -0.041 0.000 0.928 26 K CB 0.466 32.946 32.500 -0.032 0.000 1.013 26 K HN 0.298 nan 8.250 nan 0.000 0.473 27 P HA -0.234 nan 4.420 nan 0.000 0.210 27 P C 0.632 177.947 177.300 0.025 0.000 1.151 27 P CA 1.447 64.552 63.100 0.010 0.000 0.949 27 P CB 0.075 31.777 31.700 0.004 0.000 0.786 28 G N -0.908 107.909 108.800 0.027 0.000 3.518 28 G HA2 0.043 3.982 3.960 -0.035 0.000 0.273 28 G HA3 0.043 3.982 3.960 -0.035 0.000 0.273 28 G C -0.057 174.875 174.900 0.053 0.000 1.199 28 G CA -0.164 44.958 45.100 0.037 0.000 0.899 28 G HN 0.269 nan 8.290 nan 0.000 0.533 29 E N 1.076 121.315 120.200 0.065 0.000 2.392 29 E HA 0.197 4.526 4.350 -0.035 0.000 0.264 29 E C 0.414 177.079 176.600 0.108 0.000 1.024 29 E CA -0.137 56.316 56.400 0.088 0.000 0.903 29 E CB 0.854 30.624 29.700 0.117 0.000 0.963 29 E HN 0.609 nan 8.360 nan 0.000 0.432 30 E N 2.640 122.906 120.200 0.110 0.000 2.392 30 E HA -0.096 4.233 4.350 -0.035 0.000 0.256 30 E C 0.257 176.970 176.600 0.188 0.000 1.145 30 E CA -0.409 56.074 56.400 0.139 0.000 0.929 30 E CB 0.355 30.129 29.700 0.124 0.000 0.998 30 E HN 0.489 nan 8.360 nan 0.000 0.442 31 Y N 2.490 122.831 120.300 0.068 0.000 2.229 31 Y HA -0.107 4.422 4.550 -0.036 0.000 0.203 31 Y C 1.069 177.001 175.900 0.053 0.000 0.940 31 Y CA 1.364 59.489 58.100 0.042 0.000 0.928 31 Y CB -0.028 38.433 38.460 0.002 0.000 0.947 31 Y HN 0.494 nan 8.280 nan 0.000 0.549 32 M N 3.023 122.434 119.600 -0.314 0.000 3.254 32 M HA 0.089 4.548 4.480 -0.035 0.000 0.257 32 M C -0.717 175.573 176.300 -0.017 0.000 1.490 32 M CA 0.086 55.224 55.300 -0.270 0.000 1.620 32 M CB -2.014 30.411 32.600 -0.292 0.000 1.157 32 M HN 0.470 nan 8.290 nan 0.000 0.541 33 N N 0.051 118.751 118.700 0.000 0.000 2.405 33 N HA 0.178 4.897 4.740 -0.035 0.000 0.269 33 N C 0.623 176.147 175.510 0.024 0.000 1.249 33 N CA -0.574 52.498 53.050 0.038 0.000 0.974 33 N CB 0.717 39.235 38.487 0.052 0.000 1.204 33 N HN 0.335 nan 8.380 nan 0.000 0.565 34 E N -0.694 119.526 120.200 0.034 0.000 2.086 34 E HA -0.315 4.014 4.350 -0.035 0.000 0.200 34 E C 1.730 178.340 176.600 0.016 0.000 1.012 34 E CA 1.927 58.343 56.400 0.028 0.000 0.812 34 E CB -0.414 29.305 29.700 0.030 0.000 0.743 34 E HN 0.713 nan 8.360 nan 0.000 0.453 35 A N 0.993 123.827 122.820 0.023 0.000 1.930 35 A HA -0.221 4.078 4.320 -0.035 0.000 0.217 35 A C 2.036 179.576 177.584 -0.073 0.000 1.175 35 A CA 1.257 53.311 52.037 0.029 0.000 0.627 35 A CB -0.298 18.762 19.000 0.100 0.000 0.815 35 A HN 0.195 nan 8.150 nan 0.000 0.443 36 Q N -0.661 119.038 119.800 -0.168 0.000 2.049 36 Q HA -0.116 4.203 4.340 -0.035 0.000 0.198 36 Q C 2.016 177.932 176.000 -0.141 0.000 0.971 36 Q CA 1.557 57.109 55.803 -0.417 0.000 0.833 36 Q CB -0.350 28.183 28.738 -0.341 0.000 0.896 36 Q HN 0.766 nan 8.270 nan 0.000 0.434 37 L N -1.729 119.506 121.223 0.021 0.000 2.291 37 L HA 0.137 4.456 4.340 -0.035 0.000 0.214 37 L C 2.105 178.990 176.870 0.025 0.000 1.120 37 L CA 1.588 56.499 54.840 0.118 0.000 0.799 37 L CB -0.937 41.186 42.059 0.107 0.000 0.925 37 L HN -0.067 nan 8.230 nan 0.000 0.446 38 A N -0.733 122.083 122.820 -0.007 0.000 1.968 38 A HA -0.195 4.104 4.320 -0.035 0.000 0.217 38 A C 2.397 179.956 177.584 -0.042 0.000 1.169 38 A CA 1.337 53.362 52.037 -0.020 0.000 0.638 38 A CB -1.026 17.972 19.000 -0.004 0.000 0.812 38 A HN 0.672 nan 8.150 nan 0.000 0.446 39 H N -1.242 117.708 119.070 -0.201 0.000 2.299 39 H HA -0.090 4.445 4.556 -0.035 0.000 0.302 39 H C 1.738 176.876 175.328 -0.316 0.000 1.078 39 H CA 1.997 57.858 56.048 -0.312 0.000 1.323 39 H CB -0.254 29.160 29.762 -0.579 0.000 1.381 39 H HN 0.539 nan 8.280 nan 0.000 0.498 40 F N 0.741 120.691 119.950 -0.000 0.000 2.325 40 F HA -0.044 4.462 4.527 -0.035 0.000 0.299 40 F C 3.014 178.690 175.800 -0.208 0.000 1.090 40 F CA 0.804 58.761 58.000 -0.072 0.000 1.392 40 F CB -0.075 38.916 39.000 -0.015 0.000 1.053 40 F HN 0.104 nan 8.300 nan 0.000 0.521 41 R N 0.644 121.109 120.500 -0.059 0.000 2.075 41 R HA -0.138 4.181 4.340 -0.035 0.000 0.232 41 R C 2.532 178.789 176.300 -0.071 0.000 1.126 41 R CA 1.021 57.055 56.100 -0.110 0.000 0.963 41 R CB -0.238 30.003 30.300 -0.098 0.000 0.858 41 R HN 0.026 nan 8.270 nan 0.000 0.435 42 R N 1.070 121.517 120.500 -0.089 0.000 2.081 42 R HA -0.091 4.228 4.340 -0.035 0.000 0.235 42 R C 2.183 178.442 176.300 -0.069 0.000 1.131 42 R CA 1.678 57.723 56.100 -0.092 0.000 0.960 42 R CB -0.514 29.699 30.300 -0.145 0.000 0.856 42 R HN 0.363 nan 8.270 nan 0.000 0.436 43 I N 0.910 121.427 120.570 -0.088 0.000 2.163 43 I HA -0.331 3.818 4.170 -0.035 0.000 0.243 43 I C 2.337 178.525 176.117 0.118 0.000 1.085 43 I CA 1.206 62.497 61.300 -0.015 0.000 1.347 43 I CB -0.266 37.739 38.000 0.008 0.000 1.044 43 I HN 0.136 nan 8.210 nan 0.000 0.408 44 L N 0.223 121.525 121.223 0.131 0.000 2.046 44 L HA -0.214 4.105 4.340 -0.035 0.000 0.208 44 L C 2.488 179.437 176.870 0.133 0.000 1.077 44 L CA 1.513 56.472 54.840 0.198 0.000 0.747 44 L CB -0.565 41.537 42.059 0.072 0.000 0.896 44 L HN 0.224 nan 8.230 nan 0.000 0.432 45 E N -0.036 120.194 120.200 0.051 0.000 2.072 45 E HA -0.210 4.119 4.350 -0.035 0.000 0.191 45 E C 2.331 178.961 176.600 0.049 0.000 0.985 45 E CA 1.115 57.528 56.400 0.022 0.000 0.801 45 E CB -0.197 29.498 29.700 -0.008 0.000 0.750 45 E HN 0.506 nan 8.360 nan 0.000 0.452 46 A N 0.956 123.818 122.820 0.069 0.000 1.902 46 A HA -0.189 4.110 4.320 -0.035 0.000 0.217 46 A C 1.861 179.546 177.584 0.168 0.000 1.181 46 A CA 1.203 53.288 52.037 0.080 0.000 0.623 46 A CB -0.845 18.184 19.000 0.049 0.000 0.818 46 A HN 0.476 nan 8.150 nan 0.000 0.443 47 W N 1.064 122.352 121.300 -0.021 0.000 2.358 47 W HA -0.133 4.528 4.660 0.003 0.000 0.303 47 W C 2.395 178.907 176.519 -0.012 0.000 1.208 47 W CA 1.588 58.927 57.345 -0.011 0.000 1.274 47 W CB -0.515 28.945 29.460 0.000 0.000 1.138 47 W HN 0.368 nan 8.180 nan 0.000 0.515 48 R N 0.382 120.884 120.500 0.004 0.000 2.073 48 R HA -0.202 4.117 4.340 -0.035 0.000 0.234 48 R C 1.844 178.097 176.300 -0.078 0.000 1.134 48 R CA 1.941 57.947 56.100 -0.156 0.000 0.952 48 R CB -0.844 29.387 30.300 -0.114 0.000 0.850 48 R HN 0.080 nan 8.270 nan 0.000 0.433 49 N N 0.541 119.233 118.700 -0.013 0.000 2.223 49 N HA -0.143 4.576 4.740 -0.035 0.000 0.185 49 N C 1.741 177.255 175.510 0.007 0.000 1.016 49 N CA 0.963 54.010 53.050 -0.006 0.000 0.863 49 N CB -0.150 38.341 38.487 0.007 0.000 0.983 49 N HN 0.310 nan 8.380 nan 0.000 0.429 50 Q N 0.457 120.283 119.800 0.043 0.000 2.049 50 Q HA 0.037 4.356 4.340 -0.035 0.000 0.198 50 Q C 2.321 178.338 176.000 0.029 0.000 0.971 50 Q CA 0.638 56.476 55.803 0.059 0.000 0.833 50 Q CB -0.379 28.437 28.738 0.130 0.000 0.896 50 Q HN 0.394 nan 8.270 nan 0.000 0.434 51 L N 0.256 121.475 121.223 -0.008 0.000 2.042 51 L HA -0.212 4.107 4.340 -0.035 0.000 0.210 51 L C 2.591 179.428 176.870 -0.056 0.000 1.076 51 L CA 1.304 56.110 54.840 -0.057 0.000 0.749 51 L CB -0.286 41.660 42.059 -0.188 0.000 0.893 51 L HN 0.157 nan 8.230 nan 0.000 0.432 52 R N -0.338 120.127 120.500 -0.059 0.000 2.096 52 R HA -0.159 4.160 4.340 -0.035 0.000 0.235 52 R C 1.833 178.117 176.300 -0.027 0.000 1.127 52 R CA 1.446 57.518 56.100 -0.047 0.000 0.968 52 R CB -0.399 29.874 30.300 -0.045 0.000 0.861 52 R HN 0.353 nan 8.270 nan 0.000 0.440 53 D N 0.478 120.869 120.400 -0.016 0.000 2.178 53 D HA -0.115 4.504 4.640 -0.035 0.000 0.202 53 D C 1.606 177.902 176.300 -0.007 0.000 0.974 53 D CA 1.079 55.075 54.000 -0.007 0.000 0.841 53 D CB 0.008 40.809 40.800 0.001 0.000 0.953 53 D HN 0.343 nan 8.370 nan 0.000 0.478 54 E N 0.067 120.262 120.200 -0.009 0.000 2.072 54 E HA -0.078 4.251 4.350 -0.035 0.000 0.190 54 E C 2.228 178.816 176.600 -0.019 0.000 0.982 54 E CA 0.394 56.788 56.400 -0.011 0.000 0.803 54 E CB 0.199 29.896 29.700 -0.005 0.000 0.755 54 E HN 0.038 nan 8.360 nan 0.000 0.453 55 V N 1.895 121.793 119.914 -0.026 0.000 2.407 55 V HA -0.240 3.859 4.120 -0.035 0.000 0.248 55 V C 1.401 177.483 176.094 -0.020 0.000 1.055 55 V CA 1.979 64.261 62.300 -0.030 0.000 1.049 55 V CB -0.402 31.397 31.823 -0.039 0.000 0.662 55 V HN 0.197 nan 8.190 nan 0.000 0.455 56 D N -0.328 120.063 120.400 -0.014 0.000 2.117 56 D HA -0.137 4.482 4.640 -0.035 0.000 0.198 56 D C 2.321 178.625 176.300 0.006 0.000 0.982 56 D CA 1.079 55.076 54.000 -0.005 0.000 0.828 56 D CB -0.275 40.522 40.800 -0.004 0.000 0.967 56 D HN 0.255 nan 8.370 nan 0.000 0.464 57 R N 0.023 120.526 120.500 0.004 0.000 2.096 57 R HA -0.090 4.229 4.340 -0.035 0.000 0.235 57 R C 1.948 178.267 176.300 0.032 0.000 1.127 57 R CA 1.445 57.553 56.100 0.014 0.000 0.968 57 R CB -0.179 30.120 30.300 -0.002 0.000 0.861 57 R HN 0.091 nan 8.270 nan 0.000 0.440 58 T N 0.095 114.655 114.554 0.010 0.000 2.674 58 T HA -0.115 4.214 4.350 -0.035 0.000 0.265 58 T C 1.789 176.504 174.700 0.026 0.000 1.039 58 T CA 1.525 63.633 62.100 0.014 0.000 1.150 58 T CB -0.172 68.677 68.868 -0.033 0.000 0.864 58 T HN 0.021 nan 8.240 nan 0.000 0.427 59 V N 1.446 121.363 119.914 0.005 0.000 2.332 59 V HA -0.208 3.891 4.120 -0.035 0.000 0.248 59 V C 2.774 178.890 176.094 0.036 0.000 1.055 59 V CA 2.062 64.368 62.300 0.009 0.000 1.038 59 V CB -1.074 30.753 31.823 0.005 0.000 0.651 59 V HN 0.539 nan 8.190 nan 0.000 0.450 60 T N -1.540 113.042 114.554 0.047 0.000 2.821 60 T HA -0.212 4.117 4.350 -0.035 0.000 0.267 60 T C 1.846 176.596 174.700 0.084 0.000 1.046 60 T CA 1.640 63.773 62.100 0.055 0.000 1.139 60 T CB -0.381 68.518 68.868 0.051 0.000 0.871 60 T HN 0.657 nan 8.240 nan 0.000 0.454 61 H N 0.600 119.676 119.070 0.009 0.000 2.326 61 H HA 0.012 4.546 4.556 -0.036 0.000 0.301 61 H C 2.252 177.614 175.328 0.056 0.000 1.081 61 H CA 1.351 57.410 56.048 0.019 0.000 1.334 61 H CB -0.171 29.590 29.762 -0.003 0.000 1.385 61 H HN 0.327 nan 8.280 nan 0.000 0.504 62 M N 0.551 120.142 119.600 -0.016 0.000 2.149 62 M HA -0.215 4.244 4.480 -0.035 0.000 0.261 62 M C 2.401 178.777 176.300 0.126 0.000 1.064 62 M CA 1.732 57.085 55.300 0.088 0.000 1.102 62 M CB -0.103 32.528 32.600 0.052 0.000 1.369 62 M HN 0.387 nan 8.290 nan 0.000 0.408 63 Q N -0.294 119.535 119.800 0.049 0.000 2.172 63 Q HA -0.137 4.182 4.340 -0.035 0.000 0.200 63 Q C 1.467 177.454 176.000 -0.023 0.000 0.964 63 Q CA 0.819 56.634 55.803 0.020 0.000 0.855 63 Q CB -0.069 28.682 28.738 0.021 0.000 0.918 63 Q HN 0.447 nan 8.270 nan 0.000 0.444 64 D N 1.053 121.429 120.400 -0.040 0.000 2.144 64 D HA -0.122 4.497 4.640 -0.035 0.000 0.200 64 D C 1.540 177.785 176.300 -0.091 0.000 0.978 64 D CA 0.957 54.929 54.000 -0.047 0.000 0.833 64 D CB 0.147 40.931 40.800 -0.026 0.000 0.961 64 D HN 0.299 nan 8.370 nan 0.000 0.470 65 E N 0.436 120.544 120.200 -0.153 0.000 2.072 65 E HA -0.105 4.224 4.350 -0.035 0.000 0.191 65 E C 2.038 178.530 176.600 -0.180 0.000 0.985 65 E CA 0.911 57.220 56.400 -0.152 0.000 0.801 65 E CB -0.020 29.613 29.700 -0.113 0.000 0.750 65 E HN 0.162 nan 8.360 nan 0.000 0.452 66 A N 1.182 123.900 122.820 -0.171 0.000 2.019 66 A HA -0.041 4.258 4.320 -0.035 0.000 0.219 66 A C 2.253 179.674 177.584 -0.272 0.000 1.164 66 A CA 1.534 53.422 52.037 -0.249 0.000 0.644 66 A CB -0.315 18.579 19.000 -0.175 0.000 0.805 66 A HN 0.283 nan 8.150 nan 0.000 0.449 67 A N -0.093 122.629 122.820 -0.162 0.000 1.911 67 A HA 0.097 4.396 4.320 -0.035 0.000 0.212 67 A C 0.603 178.165 177.584 -0.038 0.000 1.189 67 A CA 0.266 52.251 52.037 -0.086 0.000 0.639 67 A CB -0.192 18.801 19.000 -0.012 0.000 0.839 67 A HN 0.484 nan 8.150 nan 0.000 0.449 68 N N 0.404 119.079 118.700 -0.042 0.000 2.422 68 N HA 0.410 5.129 4.740 -0.035 0.000 0.264 68 N C -1.360 174.162 175.510 0.019 0.000 1.063 68 N CA -0.047 53.042 53.050 0.065 0.000 0.959 68 N CB 0.392 38.904 38.487 0.043 0.000 1.087 68 N HN 0.138 nan 8.380 nan 0.000 0.483 69 F N 3.011 122.948 119.950 -0.022 0.000 2.424 69 F HA 0.306 4.813 4.527 -0.033 0.000 0.356 69 F C -0.995 174.796 175.800 -0.015 0.000 1.110 69 F CA -1.691 56.295 58.000 -0.024 0.000 1.161 69 F CB 0.052 39.039 39.000 -0.022 0.000 1.115 69 F HN 0.314 nan 8.300 nan 0.000 0.507 70 P HA 0.132 nan 4.420 nan 0.000 0.276 70 P C -0.713 176.636 177.300 0.082 0.000 1.252 70 P CA -0.491 62.654 63.100 0.075 0.000 0.802 70 P CB 1.019 32.738 31.700 0.033 0.000 1.035 71 D N 1.122 121.556 120.400 0.057 0.000 2.341 71 D HA 0.069 4.688 4.640 -0.035 0.000 0.245 71 D C -1.373 174.950 176.300 0.039 0.000 1.106 71 D CA -1.269 52.758 54.000 0.045 0.000 0.905 71 D CB 0.738 41.558 40.800 0.034 0.000 1.202 71 D HN 0.161 nan 8.370 nan 0.000 0.426 72 P HA -0.203 nan 4.420 nan 0.000 0.218 72 P C 1.426 178.739 177.300 0.022 0.000 1.152 72 P CA 0.898 64.014 63.100 0.027 0.000 0.857 72 P CB 0.268 31.980 31.700 0.021 0.000 0.787 73 V N -0.207 119.720 119.914 0.022 0.000 2.358 73 V HA -0.199 3.900 4.120 -0.035 0.000 0.246 73 V C 1.083 177.189 176.094 0.021 0.000 1.047 73 V CA 2.233 64.544 62.300 0.019 0.000 1.035 73 V CB -1.408 30.426 31.823 0.019 0.000 0.658 73 V HN 0.132 nan 8.190 nan 0.000 0.452 74 D N -0.602 119.813 120.400 0.025 0.000 2.358 74 D HA 0.046 4.665 4.640 -0.035 0.000 0.224 74 D C 1.910 178.225 176.300 0.024 0.000 1.123 74 D CA -0.067 53.949 54.000 0.027 0.000 0.833 74 D CB -0.194 40.625 40.800 0.032 0.000 0.946 74 D HN 0.292 nan 8.370 nan 0.000 0.505 75 R N 1.312 121.824 120.500 0.019 0.000 2.075 75 R HA -0.037 4.282 4.340 -0.035 0.000 0.232 75 R C 1.753 178.057 176.300 0.008 0.000 1.126 75 R CA 1.306 57.411 56.100 0.009 0.000 0.963 75 R CB -0.146 30.159 30.300 0.009 0.000 0.858 75 R HN 0.187 nan 8.270 nan 0.000 0.435 76 A N 0.663 123.491 122.820 0.014 0.000 2.015 76 A HA 0.041 4.340 4.320 -0.035 0.000 0.219 76 A C 2.253 179.853 177.584 0.027 0.000 1.163 76 A CA 1.339 53.386 52.037 0.017 0.000 0.646 76 A CB -0.396 18.613 19.000 0.016 0.000 0.806 76 A HN 0.544 nan 8.150 nan 0.000 0.448 77 A N -0.918 121.921 122.820 0.030 0.000 1.970 77 A HA -0.097 4.202 4.320 -0.035 0.000 0.216 77 A C 2.148 179.766 177.584 0.055 0.000 1.170 77 A CA 1.441 53.502 52.037 0.040 0.000 0.645 77 A CB -0.402 18.620 19.000 0.037 0.000 0.816 77 A HN 0.616 nan 8.150 nan 0.000 0.447 78 Q N -0.095 119.735 119.800 0.050 0.000 2.083 78 Q HA -0.189 4.130 4.340 -0.035 0.000 0.198 78 Q C 1.764 177.823 176.000 0.098 0.000 0.969 78 Q CA 1.658 57.501 55.803 0.067 0.000 0.838 78 Q CB -0.111 28.642 28.738 0.024 0.000 0.900 78 Q HN 0.774 nan 8.270 nan 0.000 0.436 79 E N 0.745 120.979 120.200 0.057 0.000 2.077 79 E HA -0.230 4.099 4.350 -0.035 0.000 0.193 79 E C 1.972 178.645 176.600 0.121 0.000 0.989 79 E CA 1.276 57.717 56.400 0.070 0.000 0.800 79 E CB -0.132 29.578 29.700 0.017 0.000 0.746 79 E HN 0.442 nan 8.360 nan 0.000 0.452 80 E N 1.698 121.949 120.200 0.085 0.000 2.051 80 E HA -0.296 4.033 4.350 -0.035 0.000 0.192 80 E C 2.055 178.707 176.600 0.086 0.000 0.991 80 E CA 1.385 57.829 56.400 0.074 0.000 0.799 80 E CB -0.078 29.652 29.700 0.051 0.000 0.748 80 E HN 0.319 nan 8.360 nan 0.000 0.449 81 E N -0.621 119.639 120.200 0.099 0.000 2.152 81 E HA -0.162 4.167 4.350 -0.035 0.000 0.192 81 E C 2.007 178.667 176.600 0.099 0.000 0.983 81 E CA 0.572 57.028 56.400 0.092 0.000 0.818 81 E CB -0.287 29.478 29.700 0.109 0.000 0.758 81 E HN 0.339 nan 8.360 nan 0.000 0.467 82 F N 1.552 121.516 119.950 0.022 0.000 2.186 82 F HA -0.170 4.337 4.527 -0.033 0.000 0.299 82 F C 2.578 178.383 175.800 0.010 0.000 1.090 82 F CA 1.743 59.750 58.000 0.011 0.000 1.307 82 F CB -0.219 38.768 39.000 -0.021 0.000 1.019 82 F HN 0.103 nan 8.300 nan 0.000 0.489 83 S N 0.442 116.241 115.700 0.165 0.000 2.383 83 S HA -0.192 4.257 4.470 -0.035 0.000 0.227 83 S C 2.065 176.655 174.600 -0.017 0.000 1.026 83 S CA 1.391 59.644 58.200 0.088 0.000 0.981 83 S CB -1.117 62.143 63.200 0.099 0.000 0.818 83 S HN 0.462 nan 8.310 nan 0.000 0.472 84 L N 1.374 122.588 121.223 -0.016 0.000 2.017 84 L HA -0.120 4.199 4.340 -0.035 0.000 0.208 84 L C 2.971 179.796 176.870 -0.076 0.000 1.073 84 L CA 1.878 56.700 54.840 -0.030 0.000 0.745 84 L CB -0.750 41.303 42.059 -0.011 0.000 0.894 84 L HN 0.356 nan 8.230 nan 0.000 0.432 85 E N -0.026 120.094 120.200 -0.133 0.000 2.049 85 E HA -0.292 4.037 4.350 -0.035 0.000 0.198 85 E C 2.069 178.545 176.600 -0.208 0.000 1.007 85 E CA 1.486 57.777 56.400 -0.182 0.000 0.809 85 E CB -0.294 29.241 29.700 -0.275 0.000 0.749 85 E HN 0.223 nan 8.360 nan 0.000 0.450 86 L N 1.348 122.398 121.223 -0.289 0.000 1.989 86 L HA -0.217 4.102 4.340 -0.035 0.000 0.211 86 L C 2.093 178.907 176.870 -0.095 0.000 1.071 86 L CA 1.841 56.562 54.840 -0.199 0.000 0.749 86 L CB -0.370 41.602 42.059 -0.145 0.000 0.890 86 L HN -0.031 nan 8.230 nan 0.000 0.431 87 R N 0.045 120.506 120.500 -0.065 0.000 2.080 87 R HA -0.165 4.154 4.340 -0.035 0.000 0.236 87 R C 2.222 178.499 176.300 -0.038 0.000 1.137 87 R CA 1.536 57.615 56.100 -0.035 0.000 0.943 87 R CB -1.845 28.443 30.300 -0.020 0.000 0.846 87 R HN 0.557 nan 8.270 nan 0.000 0.431 88 N N 0.916 119.589 118.700 -0.045 0.000 2.043 88 N HA -0.200 4.519 4.740 -0.035 0.000 0.193 88 N C 1.870 177.354 175.510 -0.043 0.000 1.037 88 N CA 1.258 54.286 53.050 -0.037 0.000 0.851 88 N CB -0.124 38.340 38.487 -0.039 0.000 1.027 88 N HN 0.238 nan 8.380 nan 0.000 0.422 89 R N 1.051 121.514 120.500 -0.061 0.000 2.113 89 R HA -0.166 4.153 4.340 -0.035 0.000 0.244 89 R C 1.035 177.305 176.300 -0.050 0.000 1.142 89 R CA 2.056 58.120 56.100 -0.060 0.000 0.953 89 R CB -0.281 29.972 30.300 -0.079 0.000 0.860 89 R HN 0.251 nan 8.270 nan 0.000 0.438 90 D N -0.044 120.329 120.400 -0.045 0.000 2.218 90 D HA -0.135 4.484 4.640 -0.035 0.000 0.204 90 D C 2.053 178.332 176.300 -0.035 0.000 0.976 90 D CA 1.077 55.055 54.000 -0.036 0.000 0.853 90 D CB -0.155 40.629 40.800 -0.027 0.000 0.939 90 D HN 0.437 nan 8.370 nan 0.000 0.481 91 R N 0.870 121.351 120.500 -0.032 0.000 2.073 91 R HA -0.032 4.287 4.340 -0.035 0.000 0.229 91 R C 2.173 178.447 176.300 -0.044 0.000 1.120 91 R CA 0.797 56.880 56.100 -0.028 0.000 0.967 91 R CB -0.224 30.067 30.300 -0.015 0.000 0.862 91 R HN 0.266 nan 8.270 nan 0.000 0.436 92 E N 0.751 120.921 120.200 -0.049 0.000 2.110 92 E HA -0.149 4.180 4.350 -0.035 0.000 0.193 92 E C 2.072 178.612 176.600 -0.099 0.000 0.988 92 E CA 0.934 57.289 56.400 -0.075 0.000 0.804 92 E CB -0.025 29.638 29.700 -0.061 0.000 0.745 92 E HN 0.290 nan 8.360 nan 0.000 0.458 93 R N 0.846 121.301 120.500 -0.076 0.000 2.120 93 R HA -0.064 4.255 4.340 -0.035 0.000 0.234 93 R C 2.253 178.504 176.300 -0.082 0.000 1.123 93 R CA 0.736 56.791 56.100 -0.075 0.000 0.975 93 R CB -0.149 30.119 30.300 -0.054 0.000 0.866 93 R HN 0.016 nan 8.270 nan 0.000 0.446 94 K N 1.071 121.429 120.400 -0.071 0.000 2.057 94 K HA -0.048 4.251 4.320 -0.035 0.000 0.206 94 K C 2.140 178.682 176.600 -0.097 0.000 1.050 94 K CA 0.754 57.002 56.287 -0.065 0.000 0.935 94 K CB -0.161 32.313 32.500 -0.044 0.000 0.715 94 K HN 0.192 nan 8.250 nan 0.000 0.439 95 L N 0.965 122.110 121.223 -0.130 0.000 2.017 95 L HA -0.199 4.120 4.340 -0.035 0.000 0.208 95 L C 2.350 179.039 176.870 -0.302 0.000 1.073 95 L CA 1.208 55.916 54.840 -0.220 0.000 0.745 95 L CB -0.260 41.640 42.059 -0.266 0.000 0.894 95 L HN 0.193 nan 8.230 nan 0.000 0.432 96 I N -0.367 120.046 120.570 -0.262 0.000 2.208 96 I HA -0.316 3.833 4.170 -0.035 0.000 0.245 96 I C 2.432 178.447 176.117 -0.170 0.000 1.097 96 I CA 1.087 62.242 61.300 -0.243 0.000 1.363 96 I CB -0.296 37.600 38.000 -0.173 0.000 1.051 96 I HN 0.222 nan 8.210 nan 0.000 0.413 97 K N 0.782 121.108 120.400 -0.124 0.000 2.148 97 K HA -0.173 4.126 4.320 -0.035 0.000 0.204 97 K C 1.992 178.546 176.600 -0.077 0.000 1.050 97 K CA 1.100 57.337 56.287 -0.084 0.000 0.942 97 K CB -0.309 32.155 32.500 -0.061 0.000 0.724 97 K HN 0.273 nan 8.250 nan 0.000 0.446 98 K N 1.098 121.442 120.400 -0.094 0.000 2.057 98 K HA 0.021 4.320 4.320 -0.035 0.000 0.206 98 K C 2.113 178.676 176.600 -0.063 0.000 1.050 98 K CA 0.711 56.960 56.287 -0.063 0.000 0.935 98 K CB -0.031 32.434 32.500 -0.058 0.000 0.715 98 K HN -0.024 nan 8.250 nan 0.000 0.439 99 I N 1.429 121.915 120.570 -0.140 0.000 2.226 99 I HA -0.269 3.880 4.170 -0.035 0.000 0.245 99 I C 2.059 178.135 176.117 -0.068 0.000 1.100 99 I CA 1.224 62.453 61.300 -0.118 0.000 1.374 99 I CB -0.313 37.540 38.000 -0.245 0.000 1.057 99 I HN 0.253 nan 8.210 nan 0.000 0.413 100 E N 1.116 121.268 120.200 -0.079 0.000 2.085 100 E HA -0.293 4.036 4.350 -0.035 0.000 0.194 100 E C 2.057 178.639 176.600 -0.030 0.000 0.994 100 E CA 1.173 57.541 56.400 -0.054 0.000 0.801 100 E CB -0.384 29.284 29.700 -0.053 0.000 0.743 100 E HN 0.502 nan 8.360 nan 0.000 0.453 101 K N 0.829 121.217 120.400 -0.020 0.000 2.057 101 K HA -0.105 4.194 4.320 -0.035 0.000 0.207 101 K C 2.091 178.708 176.600 0.028 0.000 1.049 101 K CA 1.586 57.876 56.287 0.005 0.000 0.931 101 K CB -0.010 32.496 32.500 0.011 0.000 0.714 101 K HN 0.010 nan 8.250 nan 0.000 0.440 102 T N 1.949 116.525 114.554 0.037 0.000 2.821 102 T HA -0.071 4.258 4.350 -0.035 0.000 0.267 102 T C 1.779 176.471 174.700 -0.015 0.000 1.046 102 T CA 0.922 63.069 62.100 0.078 0.000 1.139 102 T CB -0.057 68.881 68.868 0.117 0.000 0.871 102 T HN 0.175 nan 8.240 nan 0.000 0.454 103 L N 0.313 121.506 121.223 -0.049 0.000 2.275 103 L HA -0.039 4.280 4.340 -0.035 0.000 0.215 103 L C 2.526 179.367 176.870 -0.048 0.000 1.119 103 L CA 1.158 55.949 54.840 -0.082 0.000 0.790 103 L CB -0.326 41.694 42.059 -0.064 0.000 0.919 103 L HN 0.237 nan 8.230 nan 0.000 0.443 104 K N -0.216 120.176 120.400 -0.013 0.000 2.243 104 K HA -0.085 4.214 4.320 -0.035 0.000 0.201 104 K C 2.007 178.625 176.600 0.030 0.000 1.051 104 K CA 0.645 56.935 56.287 0.005 0.000 0.970 104 K CB 0.136 32.642 32.500 0.010 0.000 0.755 104 K HN 0.234 nan 8.250 nan 0.000 0.465 105 K N 0.595 121.032 120.400 0.061 0.000 2.097 105 K HA -0.072 4.227 4.320 -0.035 0.000 0.205 105 K C 1.996 178.674 176.600 0.130 0.000 1.050 105 K CA 0.890 57.255 56.287 0.130 0.000 0.938 105 K CB 0.043 32.690 32.500 0.244 0.000 0.718 105 K HN -0.077 nan 8.250 nan 0.000 0.442 106 V N 1.965 121.894 119.914 0.025 0.000 2.270 106 V HA -0.227 3.872 4.120 -0.035 0.000 0.245 106 V C 2.479 178.577 176.094 0.007 0.000 1.043 106 V CA 1.813 64.093 62.300 -0.034 0.000 1.014 106 V CB -0.406 31.287 31.823 -0.215 0.000 0.645 106 V HN 0.425 nan 8.190 nan 0.000 0.447 107 E N 0.396 120.592 120.200 -0.006 0.000 2.118 107 E HA -0.322 4.007 4.350 -0.035 0.000 0.195 107 E C 1.832 178.446 176.600 0.023 0.000 0.992 107 E CA 1.845 58.247 56.400 0.003 0.000 0.804 107 E CB -0.339 29.359 29.700 -0.003 0.000 0.741 107 E HN 0.686 nan 8.360 nan 0.000 0.458 108 D N 0.511 120.933 120.400 0.037 0.000 2.349 108 D HA -0.089 4.530 4.640 -0.035 0.000 0.224 108 D C -0.288 176.048 176.300 0.061 0.000 1.029 108 D CA 0.239 54.266 54.000 0.044 0.000 0.879 108 D CB 0.131 40.958 40.800 0.046 0.000 0.906 108 D HN 0.217 nan 8.370 nan 0.000 0.528 109 E N 0.761 121.009 120.200 0.079 0.000 2.389 109 E HA -0.224 4.105 4.350 -0.035 0.000 0.243 109 E C -0.666 176.014 176.600 0.133 0.000 1.154 109 E CA 0.460 56.923 56.400 0.104 0.000 0.723 109 E CB -0.989 28.755 29.700 0.074 0.000 1.261 109 E HN 0.232 nan 8.360 nan 0.000 0.390 110 D N -0.396 120.105 120.400 0.168 0.000 2.819 110 D HA 0.167 4.786 4.640 -0.035 0.000 0.326 110 D C -1.122 175.333 176.300 0.258 0.000 1.408 110 D CA -0.288 53.815 54.000 0.172 0.000 0.811 110 D CB 0.260 41.125 40.800 0.107 0.000 1.148 110 D HN 0.128 nan 8.370 nan 0.000 0.457 111 F N -0.215 119.805 119.950 0.118 0.000 2.422 111 F HA 0.562 5.065 4.527 -0.040 0.000 0.333 111 F C 1.411 177.226 175.800 0.025 0.000 1.095 111 F CA 0.470 58.503 58.000 0.055 0.000 1.038 111 F CB 1.682 40.676 39.000 -0.009 0.000 1.156 111 F HN 0.094 nan 8.300 nan 0.000 0.483 112 G N 2.884 111.058 108.800 -1.042 0.000 2.184 112 G HA2 -0.235 3.704 3.960 -0.035 0.000 0.206 112 G HA3 -0.235 3.704 3.960 -0.035 0.000 0.206 112 G C -0.765 173.796 174.900 -0.564 0.000 0.995 112 G CA -0.080 44.468 45.100 -0.921 0.000 0.651 112 G HN 0.667 nan 8.290 nan 0.000 0.511 113 Y N -0.443 119.777 120.300 -0.133 0.000 2.562 113 Y HA 0.656 5.183 4.550 -0.037 0.000 0.343 113 Y C 1.087 176.936 175.900 -0.085 0.000 1.025 113 Y CA -0.935 57.129 58.100 -0.060 0.000 1.082 113 Y CB 1.199 39.650 38.460 -0.015 0.000 1.264 113 Y HN 0.386 nan 8.280 nan 0.000 0.478 114 C N 2.433 121.784 119.300 0.085 0.000 2.648 114 C HA 0.079 4.518 4.460 -0.035 0.000 0.419 114 C C 1.464 176.481 174.990 0.044 0.000 1.352 114 C CA -0.047 58.988 59.018 0.029 0.000 1.816 114 C CB -0.480 27.266 27.740 0.011 0.000 2.598 114 C HN 1.002 nan 8.230 nan 0.000 0.598 115 E N 2.328 122.543 120.200 0.025 0.000 2.285 115 E HA -0.080 4.248 4.350 -0.035 0.000 0.194 115 E C 2.070 178.679 176.600 0.014 0.000 0.997 115 E CA 0.954 57.369 56.400 0.024 0.000 0.845 115 E CB 0.173 29.885 29.700 0.021 0.000 0.782 115 E HN 0.793 nan 8.360 nan 0.000 0.491 116 S N 0.364 116.070 115.700 0.010 0.000 2.341 116 S HA -0.033 4.416 4.470 -0.035 0.000 0.216 116 S C 1.156 175.757 174.600 0.003 0.000 1.034 116 S CA 0.684 58.887 58.200 0.005 0.000 0.964 116 S CB 0.068 63.269 63.200 0.002 0.000 0.882 116 S HN 0.458 nan 8.310 nan 0.000 0.469 117 C N 0.536 119.839 119.300 0.004 0.000 2.454 117 C HA 0.876 5.315 4.460 -0.035 0.000 0.336 117 C C 1.891 176.889 174.990 0.012 0.000 1.189 117 C CA -0.619 58.400 59.018 0.002 0.000 1.877 117 C CB 0.521 28.260 27.740 -0.002 0.000 2.348 117 C HN 0.477 nan 8.230 nan 0.000 0.508 118 G N 1.262 110.064 108.800 0.004 0.000 2.586 118 G HA2 0.105 4.044 3.960 -0.035 0.000 0.215 118 G HA3 0.105 4.044 3.960 -0.035 0.000 0.215 118 G C 0.611 175.562 174.900 0.085 0.000 1.128 118 G CA 0.453 45.559 45.100 0.009 0.000 0.774 118 G HN 0.885 nan 8.290 nan 0.000 0.543 119 V N 1.103 121.053 119.914 0.060 0.000 2.975 119 V HA -0.075 4.024 4.120 -0.035 0.000 0.300 119 V C 0.520 176.664 176.094 0.084 0.000 1.186 119 V CA 0.447 62.777 62.300 0.050 0.000 1.311 119 V CB 0.462 32.279 31.823 -0.010 0.000 0.917 119 V HN 0.517 nan 8.190 nan 0.000 0.512 120 E N 4.124 124.284 120.200 -0.066 0.000 2.331 120 E HA 0.431 4.760 4.350 -0.035 0.000 0.272 120 E C -0.563 175.821 176.600 -0.361 0.000 1.036 120 E CA -0.430 55.703 56.400 -0.445 0.000 0.864 120 E CB 1.167 30.231 29.700 -1.061 0.000 1.035 120 E HN 0.480 nan 8.360 nan 0.000 0.408 121 I N 1.937 122.328 120.570 -0.298 0.000 2.472 121 I HA 0.152 4.301 4.170 -0.035 0.000 0.290 121 I C 1.105 177.143 176.117 -0.132 0.000 1.016 121 I CA -0.420 60.771 61.300 -0.182 0.000 1.348 121 I CB 1.040 38.930 38.000 -0.184 0.000 1.417 121 I HN 0.592 nan 8.210 nan 0.000 0.521 122 G N 4.766 113.511 108.800 -0.091 0.000 2.474 122 G HA2 0.066 4.005 3.960 -0.035 0.000 0.233 122 G HA3 0.066 4.005 3.960 -0.035 0.000 0.233 122 G C 0.897 175.835 174.900 0.064 0.000 1.278 122 G CA -0.214 44.876 45.100 -0.017 0.000 0.861 122 G HN 0.715 nan 8.290 nan 0.000 0.567 123 I N 1.090 121.765 120.570 0.175 0.000 2.202 123 I HA -0.140 4.009 4.170 -0.035 0.000 0.242 123 I C 2.777 179.038 176.117 0.240 0.000 1.091 123 I CA 0.873 62.327 61.300 0.256 0.000 1.368 123 I CB -0.019 38.163 38.000 0.305 0.000 1.058 123 I HN 0.517 nan 8.210 nan 0.000 0.410 124 R N 0.317 120.911 120.500 0.158 0.000 2.148 124 R HA -0.158 4.161 4.340 -0.035 0.000 0.227 124 R C 2.172 178.524 176.300 0.087 0.000 1.103 124 R CA 0.842 57.017 56.100 0.126 0.000 0.983 124 R CB -0.720 29.628 30.300 0.079 0.000 0.874 124 R HN 0.418 nan 8.270 nan 0.000 0.451 125 R N 1.359 121.888 120.500 0.048 0.000 2.090 125 R HA 0.026 4.345 4.340 -0.035 0.000 0.228 125 R C 2.199 178.496 176.300 -0.005 0.000 1.110 125 R CA 0.731 56.837 56.100 0.009 0.000 0.973 125 R CB -0.084 30.205 30.300 -0.020 0.000 0.869 125 R HN 0.173 nan 8.270 nan 0.000 0.440 126 L N 0.304 121.504 121.223 -0.038 0.000 2.217 126 L HA -0.069 4.250 4.340 -0.035 0.000 0.211 126 L C 2.089 179.006 176.870 0.079 0.000 1.107 126 L CA 1.080 55.843 54.840 -0.129 0.000 0.783 126 L CB -0.214 41.510 42.059 -0.559 0.000 0.919 126 L HN 0.275 nan 8.230 nan 0.000 0.442 127 E N -0.052 120.295 120.200 0.245 0.000 2.208 127 E HA -0.141 4.188 4.350 -0.035 0.000 0.193 127 E C 2.166 178.817 176.600 0.086 0.000 0.988 127 E CA 0.912 57.492 56.400 0.300 0.000 0.828 127 E CB 0.118 29.983 29.700 0.275 0.000 0.763 127 E HN 0.467 nan 8.360 nan 0.000 0.478 128 A N 0.459 123.301 122.820 0.036 0.000 1.855 128 A HA 0.041 4.340 4.320 -0.035 0.000 0.213 128 A C 1.488 179.025 177.584 -0.079 0.000 1.195 128 A CA 0.694 52.713 52.037 -0.029 0.000 0.610 128 A CB 0.194 19.188 19.000 -0.011 0.000 0.837 128 A HN 0.023 nan 8.150 nan 0.000 0.444 129 R N -0.024 120.459 120.500 -0.029 0.000 2.607 129 R HA 0.227 4.546 4.340 -0.035 0.000 0.278 129 R C -2.403 173.940 176.300 0.072 0.000 1.637 129 R CA -1.578 54.525 56.100 0.004 0.000 1.325 129 R CB 1.278 31.608 30.300 0.050 0.000 1.211 129 R HN 0.206 nan 8.270 nan 0.000 0.565 130 P HA -0.100 nan 4.420 nan 0.000 0.229 130 P C 0.653 178.146 177.300 0.321 0.000 1.150 130 P CA 1.074 64.308 63.100 0.223 0.000 0.765 130 P CB 0.420 32.297 31.700 0.294 0.000 0.783 131 T N -0.723 114.017 114.554 0.311 0.000 3.107 131 T HA 0.305 4.634 4.350 -0.035 0.000 0.249 131 T C 0.857 175.648 174.700 0.153 0.000 1.096 131 T CA -0.169 62.090 62.100 0.265 0.000 1.012 131 T CB -0.416 68.624 68.868 0.287 0.000 0.977 131 T HN 0.087 nan 8.240 nan 0.000 0.527 132 A N 1.256 124.132 122.820 0.092 0.000 2.567 132 A HA 0.132 4.431 4.320 -0.035 0.000 0.240 132 A C 0.654 178.234 177.584 -0.006 0.000 1.053 132 A CA 0.103 52.153 52.037 0.022 0.000 0.755 132 A CB 0.046 19.029 19.000 -0.028 0.000 0.978 132 A HN 0.361 nan 8.150 nan 0.000 0.507 133 D N 1.034 121.438 120.400 0.006 0.000 2.380 133 D HA 0.242 4.861 4.640 -0.035 0.000 0.212 133 D C 0.145 176.440 176.300 -0.008 0.000 1.021 133 D CA 0.507 54.509 54.000 0.004 0.000 0.884 133 D CB 0.123 40.935 40.800 0.020 0.000 1.001 133 D HN 0.486 nan 8.370 nan 0.000 0.506 134 L N 0.927 122.143 121.223 -0.012 0.000 2.341 134 L HA 0.463 4.782 4.340 -0.035 0.000 0.267 134 L C 0.156 177.011 176.870 -0.026 0.000 1.009 134 L CA -1.441 53.391 54.840 -0.013 0.000 0.819 134 L CB 1.997 44.054 42.059 -0.005 0.000 1.323 134 L HN 0.129 nan 8.230 nan 0.000 0.425 135 C N -0.457 118.828 119.300 -0.026 0.000 2.649 135 C HA 0.257 4.696 4.460 -0.035 0.000 0.377 135 C C 1.907 176.882 174.990 -0.025 0.000 1.321 135 C CA -0.661 58.335 59.018 -0.036 0.000 2.368 135 C CB -0.002 27.718 27.740 -0.035 0.000 2.597 135 C HN 0.751 nan 8.230 nan 0.000 0.678 136 I N 1.849 122.404 120.570 -0.025 0.000 2.194 136 I HA -0.160 3.989 4.170 -0.035 0.000 0.246 136 I C 1.966 178.076 176.117 -0.012 0.000 1.093 136 I CA 1.994 63.285 61.300 -0.016 0.000 1.355 136 I CB -0.884 37.106 38.000 -0.016 0.000 1.046 136 I HN 0.734 nan 8.210 nan 0.000 0.413 137 D N -0.212 120.180 120.400 -0.014 0.000 2.084 137 D HA -0.165 4.454 4.640 -0.035 0.000 0.194 137 D C 2.280 178.575 176.300 -0.008 0.000 0.990 137 D CA 1.532 55.525 54.000 -0.011 0.000 0.826 137 D CB -0.700 40.093 40.800 -0.012 0.000 0.971 137 D HN 0.328 nan 8.370 nan 0.000 0.453 138 C N 0.722 120.017 119.300 -0.008 0.000 2.440 138 C HA -0.055 4.384 4.460 -0.035 0.000 0.278 138 C C 2.412 177.400 174.990 -0.003 0.000 1.295 138 C CA 0.192 59.207 59.018 -0.005 0.000 1.738 138 C CB -0.684 27.053 27.740 -0.004 0.000 1.987 138 C HN 0.346 nan 8.230 nan 0.000 0.492 139 K N 0.712 121.109 120.400 -0.004 0.000 2.026 139 K HA -0.178 4.121 4.320 -0.035 0.000 0.208 139 K C 1.862 178.463 176.600 0.001 0.000 1.048 139 K CA 2.021 58.308 56.287 -0.001 0.000 0.929 139 K CB -0.343 32.156 32.500 -0.001 0.000 0.713 139 K HN 0.432 nan 8.250 nan 0.000 0.439 140 T N 1.783 116.336 114.554 -0.001 0.000 2.777 140 T HA -0.109 4.220 4.350 -0.035 0.000 0.266 140 T C 1.782 176.482 174.700 0.000 0.000 1.040 140 T CA 1.036 63.136 62.100 -0.000 0.000 1.141 140 T CB -0.140 68.727 68.868 -0.002 0.000 0.868 140 T HN 0.068 nan 8.240 nan 0.000 0.444 141 L N 1.211 122.433 121.223 -0.001 0.000 2.079 141 L HA -0.020 4.299 4.340 -0.035 0.000 0.210 141 L C 2.746 179.616 176.870 0.000 0.000 1.081 141 L CA 1.561 56.400 54.840 -0.001 0.000 0.752 141 L CB -1.046 41.012 42.059 -0.002 0.000 0.896 141 L HN 0.248 nan 8.230 nan 0.000 0.433 142 A N -0.889 121.931 122.820 0.001 0.000 1.902 142 A HA -0.219 4.080 4.320 -0.035 0.000 0.217 142 A C 2.192 179.778 177.584 0.003 0.000 1.181 142 A CA 1.695 53.734 52.037 0.002 0.000 0.623 142 A CB -0.480 18.522 19.000 0.003 0.000 0.818 142 A HN 0.533 nan 8.150 nan 0.000 0.443 143 E N -0.303 119.899 120.200 0.004 0.000 2.110 143 E HA -0.156 4.173 4.350 -0.035 0.000 0.193 143 E C 1.842 178.444 176.600 0.003 0.000 0.988 143 E CA 1.053 57.456 56.400 0.004 0.000 0.804 143 E CB -0.246 29.457 29.700 0.005 0.000 0.745 143 E HN 0.555 nan 8.360 nan 0.000 0.458 144 I N 1.228 121.799 120.570 0.002 0.000 2.202 144 I HA -0.201 3.948 4.170 -0.035 0.000 0.242 144 I C 2.303 178.421 176.117 0.002 0.000 1.091 144 I CA 1.303 62.604 61.300 0.002 0.000 1.368 144 I CB -1.155 36.846 38.000 0.001 0.000 1.058 144 I HN 0.067 nan 8.210 nan 0.000 0.410 145 R N 0.498 120.999 120.500 0.002 0.000 2.103 145 R HA -0.199 4.120 4.340 -0.035 0.000 0.242 145 R C 2.206 178.508 176.300 0.002 0.000 1.142 145 R CA 1.260 57.361 56.100 0.002 0.000 0.960 145 R CB -0.417 29.884 30.300 0.001 0.000 0.858 145 R HN 0.415 nan 8.270 nan 0.000 0.439 146 E N 1.678 121.880 120.200 0.003 0.000 2.021 146 E HA -0.238 4.091 4.350 -0.035 0.000 0.200 146 E C 1.776 178.377 176.600 0.003 0.000 1.015 146 E CA 1.690 58.092 56.400 0.003 0.000 0.824 146 E CB 0.004 29.707 29.700 0.004 0.000 0.762 146 E HN 0.283 nan 8.360 nan 0.000 0.454 147 K N -0.129 120.273 120.400 0.003 0.000 2.160 147 K HA -0.198 4.101 4.320 -0.035 0.000 0.206 147 K C 2.329 178.931 176.600 0.002 0.000 1.047 147 K CA 1.646 57.935 56.287 0.003 0.000 0.930 147 K CB -0.072 32.430 32.500 0.003 0.000 0.720 147 K HN 0.293 nan 8.250 nan 0.000 0.450 148 Q N -0.250 119.551 119.800 0.002 0.000 2.165 148 Q HA 0.057 4.376 4.340 -0.035 0.000 0.197 148 Q C 1.983 177.984 176.000 0.002 0.000 0.952 148 Q CA 0.794 56.598 55.803 0.002 0.000 0.848 148 Q CB 0.029 28.768 28.738 0.001 0.000 0.931 148 Q HN 0.298 nan 8.270 nan 0.000 0.470 149 M N 0.425 120.026 119.600 0.002 0.000 2.394 149 M HA 0.001 4.460 4.480 -0.035 0.000 0.264 149 M C 2.002 178.303 176.300 0.002 0.000 1.073 149 M CA 1.040 56.340 55.300 0.002 0.000 1.111 149 M CB -0.099 32.502 32.600 0.002 0.000 1.401 149 M HN 0.219 nan 8.290 nan 0.000 0.448 150 A N 0.706 123.527 122.820 0.002 0.000 1.908 150 A HA 0.370 4.669 4.320 -0.035 0.000 0.217 150 A C 1.574 179.159 177.584 0.002 0.000 1.378 150 A CA 0.809 52.847 52.037 0.002 0.000 0.613 150 A CB -1.313 17.688 19.000 0.003 0.000 1.053 150 A HN 0.406 nan 8.150 nan 0.000 0.484 151 G N 0.000 108.801 108.800 0.002 0.000 5.446 151 G HA2 0.000 3.939 3.960 -0.035 0.000 0.244 151 G HA3 0.000 3.939 3.960 -0.035 0.000 0.244 151 G CA 0.000 45.101 45.100 0.002 0.000 0.502 151 G HN 0.000 nan 8.290 nan 0.000 0.925