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 2avy_1_E DATA FIRST_RESID 9 DATA SEQUENCE ELQEKLIAVN RVSKTVKGGR IFSFTALTVV GDGNGRVGFG YGKAREVPAA DATA SEQUENCE IQKAMEKARR NMINVALNNG TLQHPVKGVH TGSRVFMQPA SEGTGIIAGG DATA SEQUENCE AMRAVLEVAG VHNVLAKAYG STNPINVVRA TIDGLENMNS PEMVAAKRGK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 9 E HA 0.000 nan 4.350 nan 0.000 0.291 9 E C 0.000 176.601 176.600 0.002 0.000 1.382 9 E CA 0.000 56.401 56.400 0.002 0.000 0.976 9 E CB 0.000 29.702 29.700 0.003 0.000 0.812 10 L N 1.471 122.695 121.223 0.000 0.000 2.292 10 L HA 0.397 4.737 4.340 -0.000 0.000 0.284 10 L C 0.596 177.467 176.870 0.001 0.000 1.065 10 L CA -0.512 54.328 54.840 0.000 0.000 0.806 10 L CB 1.037 43.095 42.059 -0.003 0.000 1.175 10 L HN 0.444 nan 8.230 nan 0.000 0.431 11 Q N 3.165 122.967 119.800 0.004 0.000 2.425 11 Q HA 0.262 4.602 4.340 -0.000 0.000 0.254 11 Q C -0.929 175.074 176.000 0.005 0.000 1.032 11 Q CA -0.492 55.313 55.803 0.005 0.000 0.798 11 Q CB 1.473 30.216 28.738 0.008 0.000 1.210 11 Q HN 0.586 nan 8.270 nan 0.000 0.491 12 E N 2.092 122.294 120.200 0.003 0.000 2.349 12 E HA 0.299 4.649 4.350 -0.000 0.000 0.262 12 E C -0.698 175.905 176.600 0.005 0.000 1.088 12 E CA -0.162 56.241 56.400 0.004 0.000 0.899 12 E CB 1.143 30.842 29.700 -0.001 0.000 1.044 12 E HN 0.161 nan 8.360 nan 0.000 0.420 13 K N 1.946 122.351 120.400 0.008 0.000 2.581 13 K HA 0.186 4.505 4.320 -0.000 0.000 0.249 13 K C -1.529 175.075 176.600 0.006 0.000 0.966 13 K CA -0.625 55.666 56.287 0.006 0.000 0.811 13 K CB 1.018 33.523 32.500 0.009 0.000 1.223 13 K HN 0.366 nan 8.250 nan 0.000 0.438 14 L N 7.608 128.829 121.223 -0.004 0.000 2.363 14 L HA 0.092 4.432 4.340 -0.000 0.000 0.286 14 L C 1.024 177.889 176.870 -0.008 0.000 1.106 14 L CA 0.036 54.870 54.840 -0.011 0.000 0.859 14 L CB 0.046 42.092 42.059 -0.023 0.000 1.223 14 L HN 0.836 nan 8.230 nan 0.000 0.446 15 I N 4.306 124.876 120.570 -0.001 0.000 2.058 15 I HA -0.098 4.072 4.170 -0.000 0.000 0.235 15 I C 1.106 177.221 176.117 -0.004 0.000 1.053 15 I CA 1.433 62.734 61.300 0.002 0.000 1.313 15 I CB -0.861 37.147 38.000 0.013 0.000 1.039 15 I HN 0.713 nan 8.210 nan 0.000 0.396 16 A N -0.786 122.028 122.820 -0.010 0.000 2.544 16 A HA 0.593 4.912 4.320 -0.000 0.000 0.291 16 A C -1.440 176.130 177.584 -0.025 0.000 1.055 16 A CA -0.347 51.684 52.037 -0.009 0.000 0.651 16 A CB 1.510 20.516 19.000 0.009 0.000 1.296 16 A HN -0.025 nan 8.150 nan 0.000 0.431 17 V N 1.313 121.220 119.914 -0.011 0.000 2.668 17 V HA 0.612 4.732 4.120 -0.000 0.000 0.304 17 V C -0.987 175.139 176.094 0.054 0.000 1.071 17 V CA -0.543 61.753 62.300 -0.006 0.000 0.894 17 V CB 1.613 33.422 31.823 -0.023 0.000 1.008 17 V HN 1.025 nan 8.190 nan 0.000 0.425 18 N N 4.518 123.269 118.700 0.085 0.000 2.485 18 N HA 0.567 5.307 4.740 -0.000 0.000 0.280 18 N C 0.690 176.308 175.510 0.181 0.000 1.205 18 N CA -0.757 52.367 53.050 0.122 0.000 0.959 18 N CB 1.456 40.012 38.487 0.116 0.000 1.206 18 N HN 0.724 nan 8.380 nan 0.000 0.545 19 R N 0.568 121.170 120.500 0.169 0.000 2.055 19 R HA 0.208 4.548 4.340 -0.000 0.000 0.221 19 R C -0.537 175.791 176.300 0.048 0.000 1.154 19 R CA 0.482 56.662 56.100 0.132 0.000 0.975 19 R CB 0.045 30.415 30.300 0.117 0.000 0.869 19 R HN 0.381 nan 8.270 nan 0.000 0.437 20 V N 0.483 120.446 119.914 0.081 0.000 3.598 20 V HA -0.237 3.883 4.120 -0.000 0.000 0.514 20 V C -0.695 175.415 176.094 0.027 0.000 0.682 20 V CA 0.862 63.195 62.300 0.055 0.000 2.068 20 V CB -0.508 31.346 31.823 0.053 0.000 2.488 20 V HN 0.635 nan 8.190 nan 0.000 0.512 21 S N 2.220 117.897 115.700 -0.039 0.000 2.900 21 S HA 0.931 5.401 4.470 -0.000 0.000 0.320 21 S C -0.431 174.038 174.600 -0.217 0.000 1.130 21 S CA -0.399 57.670 58.200 -0.218 0.000 0.863 21 S CB 2.378 65.400 63.200 -0.298 0.000 1.295 21 S HN 0.982 nan 8.310 nan 0.000 0.596 22 K N 1.711 121.921 120.400 -0.317 0.000 2.589 22 K HA 0.200 4.519 4.320 -0.000 0.000 0.298 22 K C -1.668 174.797 176.600 -0.226 0.000 1.136 22 K CA -0.180 55.982 56.287 -0.208 0.000 1.020 22 K CB 0.562 32.969 32.500 -0.155 0.000 1.345 22 K HN 0.729 nan 8.250 nan 0.000 0.478 23 T N 1.915 116.369 114.554 -0.166 0.000 2.869 23 T HA 0.485 4.834 4.350 -0.000 0.000 0.295 23 T C 0.443 175.086 174.700 -0.095 0.000 0.987 23 T CA -0.534 61.484 62.100 -0.136 0.000 1.109 23 T CB 1.085 69.895 68.868 -0.097 0.000 0.932 23 T HN 0.410 nan 8.240 nan 0.000 0.518 24 V N 0.076 119.940 119.914 -0.084 0.000 3.103 24 V HA 0.587 4.707 4.120 -0.000 0.000 0.311 24 V C 1.380 177.449 176.094 -0.042 0.000 1.322 24 V CA -1.303 60.963 62.300 -0.057 0.000 1.063 24 V CB 1.711 33.500 31.823 -0.056 0.000 1.090 24 V HN 0.640 nan 8.190 nan 0.000 0.462 25 K N 0.682 121.064 120.400 -0.030 0.000 1.986 25 K HA -0.230 4.090 4.320 -0.000 0.000 0.230 25 K C 1.872 178.460 176.600 -0.019 0.000 1.048 25 K CA 2.907 59.181 56.287 -0.021 0.000 1.008 25 K CB -1.204 31.286 32.500 -0.016 0.000 0.737 25 K HN 1.099 nan 8.250 nan 0.000 0.447 26 G N -0.861 107.929 108.800 -0.017 0.000 2.672 26 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.218 26 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.218 26 G C 1.168 176.061 174.900 -0.012 0.000 1.238 26 G CA 1.909 47.002 45.100 -0.011 0.000 0.791 26 G HN 0.653 nan 8.290 nan 0.000 0.606 27 G N -1.509 107.277 108.800 -0.023 0.000 3.504 27 G HA2 0.497 4.457 3.960 -0.000 0.000 0.162 27 G HA3 0.497 4.457 3.960 -0.000 0.000 0.162 27 G C -0.473 174.386 174.900 -0.068 0.000 1.311 27 G CA 0.183 45.268 45.100 -0.025 0.000 1.322 27 G HN 0.537 nan 8.290 nan 0.000 0.738 28 R N 0.427 120.867 120.500 -0.100 0.000 2.523 28 R HA 0.466 4.806 4.340 -0.000 0.000 0.278 28 R C -1.011 175.037 176.300 -0.420 0.000 1.150 28 R CA -0.574 55.372 56.100 -0.257 0.000 0.987 28 R CB 1.240 31.369 30.300 -0.284 0.000 1.232 28 R HN 0.620 nan 8.270 nan 0.000 0.424 29 I N 0.260 120.557 120.570 -0.454 0.000 2.793 29 I HA 0.680 4.850 4.170 -0.000 0.000 0.313 29 I C -1.004 174.683 176.117 -0.717 0.000 0.998 29 I CA -0.891 60.179 61.300 -0.383 0.000 1.140 29 I CB 1.181 39.096 38.000 -0.142 0.000 1.327 29 I HN 0.287 nan 8.210 nan 0.000 0.491 30 F N 0.895 120.761 119.950 -0.140 0.000 2.603 30 F HA 0.656 5.183 4.527 -0.000 0.000 0.317 30 F C 0.167 175.766 175.800 -0.336 0.000 1.066 30 F CA -0.957 56.902 58.000 -0.235 0.000 0.941 30 F CB 1.955 40.779 39.000 -0.294 0.000 1.291 30 F HN 0.515 nan 8.300 nan 0.000 0.472 31 S N 2.198 117.769 115.700 -0.215 0.000 2.446 31 S HA 0.500 4.970 4.470 -0.000 0.000 0.230 31 S C -1.023 173.460 174.600 -0.195 0.000 1.051 31 S CA -0.676 57.374 58.200 -0.249 0.000 1.113 31 S CB -0.518 62.644 63.200 -0.063 0.000 1.184 31 S HN 0.413 nan 8.310 nan 0.000 0.435 32 F N 2.510 122.505 119.950 0.076 0.000 2.650 32 F HA 0.213 4.740 4.527 -0.000 0.000 0.355 32 F C 2.117 177.929 175.800 0.019 0.000 1.163 32 F CA 0.664 58.689 58.000 0.042 0.000 1.374 32 F CB 0.181 39.189 39.000 0.013 0.000 1.065 32 F HN 0.641 nan 8.300 nan 0.000 0.616 33 T N -0.628 114.022 114.554 0.161 0.000 3.556 33 T HA 0.662 5.012 4.350 -0.000 0.000 0.204 33 T C 0.413 174.992 174.700 -0.202 0.000 0.896 33 T CA 0.099 62.192 62.100 -0.012 0.000 1.380 33 T CB -0.441 68.439 68.868 0.019 0.000 1.584 33 T HN 1.693 nan 8.240 nan 0.000 0.411 34 A N 0.294 122.923 122.820 -0.318 0.000 2.435 34 A HA 0.243 4.563 4.320 -0.000 0.000 0.686 34 A C -0.809 176.466 177.584 -0.515 0.000 0.138 34 A CA -0.268 51.591 52.037 -0.296 0.000 0.024 34 A CB -1.584 17.323 19.000 -0.155 0.000 3.974 34 A HN 0.990 nan 8.150 nan 0.000 0.548 35 L N 2.143 123.209 121.223 -0.262 0.000 2.365 35 L HA 0.914 5.254 4.340 -0.000 0.000 0.273 35 L C 0.335 177.206 176.870 0.002 0.000 1.000 35 L CA 0.199 54.979 54.840 -0.101 0.000 0.819 35 L CB 2.333 44.442 42.059 0.084 0.000 1.284 35 L HN 1.508 nan 8.230 nan 0.000 0.418 36 T N 1.320 115.915 114.554 0.068 0.000 2.916 36 T HA 0.599 4.949 4.350 -0.000 0.000 0.298 36 T C -0.616 174.152 174.700 0.114 0.000 1.031 36 T CA -0.732 61.403 62.100 0.060 0.000 0.993 36 T CB 1.658 70.537 68.868 0.018 0.000 1.045 36 T HN 0.441 nan 8.240 nan 0.000 0.454 37 V N 0.435 120.402 119.914 0.089 0.000 2.513 37 V HA 0.970 5.090 4.120 -0.000 0.000 0.299 37 V C -0.677 175.448 176.094 0.053 0.000 1.035 37 V CA -0.801 61.560 62.300 0.102 0.000 0.889 37 V CB 1.217 33.092 31.823 0.087 0.000 0.988 37 V HN 0.917 nan 8.190 nan 0.000 0.440 38 V N 3.204 123.145 119.914 0.044 0.000 2.962 38 V HA 1.076 5.196 4.120 -0.000 0.000 0.313 38 V C 0.564 176.667 176.094 0.015 0.000 1.099 38 V CA 0.278 62.590 62.300 0.020 0.000 0.971 38 V CB 1.425 33.253 31.823 0.008 0.000 1.028 38 V HN 1.598 nan 8.190 nan 0.000 0.430 39 G N 2.063 110.868 108.800 0.008 0.000 2.322 39 G HA2 0.564 4.523 3.960 -0.000 0.000 0.295 39 G HA3 0.564 4.523 3.960 -0.000 0.000 0.295 39 G C -2.456 172.445 174.900 0.001 0.000 1.369 39 G CA -0.298 44.803 45.100 0.003 0.000 0.821 39 G HN 0.913 nan 8.290 nan 0.000 0.536 40 D N -1.582 118.817 120.400 -0.002 0.000 2.433 40 D HA 0.517 5.157 4.640 -0.000 0.000 0.236 40 D C 0.917 177.215 176.300 -0.003 0.000 1.026 40 D CA -0.232 53.769 54.000 0.002 0.000 0.884 40 D CB 1.594 42.395 40.800 0.002 0.000 1.384 40 D HN 0.799 nan 8.370 nan 0.000 0.477 41 G N 0.406 109.214 108.800 0.013 0.000 3.337 41 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.226 41 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.226 41 G C 0.421 175.323 174.900 0.003 0.000 1.295 41 G CA -0.127 44.983 45.100 0.017 0.000 1.427 41 G HN 0.449 nan 8.290 nan 0.000 0.535 42 N N 0.214 118.906 118.700 -0.014 0.000 2.820 42 N HA 0.121 4.861 4.740 -0.000 0.000 0.236 42 N C 1.341 176.832 175.510 -0.031 0.000 1.023 42 N CA 1.167 54.209 53.050 -0.013 0.000 1.062 42 N CB 0.763 39.248 38.487 -0.003 0.000 1.582 42 N HN 0.280 nan 8.380 nan 0.000 0.485 43 G N 0.873 109.655 108.800 -0.030 0.000 4.657 43 G HA2 0.147 4.107 3.960 -0.000 0.000 0.224 43 G HA3 0.147 4.107 3.960 -0.000 0.000 0.224 43 G C -1.005 173.881 174.900 -0.023 0.000 1.018 43 G CA -0.514 44.565 45.100 -0.034 0.000 1.236 43 G HN 0.120 nan 8.290 nan 0.000 0.677 44 R N -0.162 120.328 120.500 -0.018 0.000 2.574 44 R HA 0.824 5.164 4.340 -0.000 0.000 0.288 44 R C -0.071 176.226 176.300 -0.005 0.000 1.004 44 R CA -0.552 55.542 56.100 -0.010 0.000 0.895 44 R CB 2.654 32.950 30.300 -0.008 0.000 1.191 44 R HN 0.504 nan 8.270 nan 0.000 0.444 45 V N -1.480 118.436 119.914 0.003 0.000 3.112 45 V HA 1.037 5.157 4.120 -0.000 0.000 0.310 45 V C -0.457 175.653 176.094 0.027 0.000 1.364 45 V CA -0.852 61.459 62.300 0.017 0.000 1.058 45 V CB 2.030 33.868 31.823 0.025 0.000 1.079 45 V HN 0.843 nan 8.190 nan 0.000 0.463 46 G N 0.791 109.624 108.800 0.055 0.000 1.875 46 G HA2 0.506 4.466 3.960 -0.000 0.000 0.218 46 G HA3 0.506 4.466 3.960 -0.000 0.000 0.218 46 G C -1.068 173.855 174.900 0.039 0.000 1.648 46 G CA -0.242 44.881 45.100 0.038 0.000 0.941 46 G HN 1.780 nan 8.290 nan 0.000 0.689 47 F N 1.676 121.626 119.950 -0.001 0.000 2.456 47 F HA 0.834 5.361 4.527 -0.000 0.000 0.306 47 F C 0.684 176.502 175.800 0.030 0.000 1.278 47 F CA -0.862 57.146 58.000 0.014 0.000 1.264 47 F CB 0.684 39.697 39.000 0.022 0.000 1.253 47 F HN 0.712 nan 8.300 nan 0.000 0.554 48 G N -0.415 108.441 108.800 0.093 0.000 2.706 48 G HA2 0.507 4.467 3.960 -0.000 0.000 0.297 48 G HA3 0.507 4.467 3.960 -0.000 0.000 0.297 48 G C -2.756 172.267 174.900 0.206 0.000 1.403 48 G CA -0.735 44.365 45.100 0.000 0.000 0.954 48 G HN 0.853 nan 8.290 nan 0.000 0.500 49 Y N 0.632 120.960 120.300 0.047 0.000 2.307 49 Y HA 0.611 5.161 4.550 -0.000 0.000 0.323 49 Y C 0.078 176.010 175.900 0.052 0.000 1.100 49 Y CA -0.512 57.644 58.100 0.093 0.000 1.140 49 Y CB 1.944 40.499 38.460 0.158 0.000 1.159 49 Y HN 0.888 nan 8.280 nan 0.000 0.436 50 G N 4.902 113.726 108.800 0.040 0.000 2.620 50 G HA2 0.607 4.567 3.960 -0.000 0.000 0.301 50 G HA3 0.607 4.567 3.960 -0.000 0.000 0.301 50 G C -1.635 173.291 174.900 0.043 0.000 1.347 50 G CA -1.156 43.994 45.100 0.083 0.000 0.971 50 G HN 0.454 nan 8.290 nan 0.000 0.488 51 K N -0.254 120.206 120.400 0.100 0.000 2.245 51 K HA 0.916 5.236 4.320 -0.000 0.000 0.234 51 K C -0.361 176.296 176.600 0.094 0.000 1.021 51 K CA -0.709 55.639 56.287 0.102 0.000 0.898 51 K CB 2.241 34.813 32.500 0.120 0.000 1.163 51 K HN 0.987 nan 8.250 nan 0.000 0.459 52 A N 0.231 123.125 122.820 0.123 0.000 2.522 52 A HA 0.228 4.548 4.320 -0.000 0.000 0.294 52 A C -0.495 177.205 177.584 0.194 0.000 1.001 52 A CA -0.737 51.380 52.037 0.133 0.000 0.642 52 A CB 1.023 20.096 19.000 0.123 0.000 1.326 52 A HN 0.755 nan 8.150 nan 0.000 0.435 53 R N -0.127 120.473 120.500 0.166 0.000 2.313 53 R HA 0.111 4.451 4.340 -0.000 0.000 0.199 53 R C -0.322 176.227 176.300 0.415 0.000 0.958 53 R CA 0.947 57.157 56.100 0.183 0.000 1.047 53 R CB 0.121 30.489 30.300 0.113 0.000 0.955 53 R HN 0.727 nan 8.270 nan 0.000 0.481 54 E N -0.865 119.564 120.200 0.381 0.000 2.266 54 E HA 0.099 4.449 4.350 -0.000 0.000 0.268 54 E C 0.966 177.557 176.600 -0.014 0.000 0.879 54 E CA -0.541 55.995 56.400 0.228 0.000 0.762 54 E CB 2.418 32.167 29.700 0.081 0.000 1.199 54 E HN -0.180 nan 8.360 nan 0.000 0.422 55 V N 2.525 122.106 119.914 -0.556 0.000 2.282 55 V HA -0.188 3.932 4.120 -0.000 0.000 0.249 55 V C -0.796 175.153 176.094 -0.242 0.000 1.057 55 V CA 1.795 63.707 62.300 -0.646 0.000 1.032 55 V CB -1.526 29.887 31.823 -0.683 0.000 0.645 55 V HN 0.712 nan 8.190 nan 0.000 0.447 56 P HA -0.030 nan 4.420 nan 0.000 0.219 56 P C 1.745 179.019 177.300 -0.044 0.000 1.154 56 P CA 1.903 64.950 63.100 -0.089 0.000 0.826 56 P CB 0.047 31.703 31.700 -0.075 0.000 0.795 57 A N 0.918 123.728 122.820 -0.018 0.000 1.940 57 A HA -0.103 4.217 4.320 -0.000 0.000 0.219 57 A C 2.492 180.088 177.584 0.020 0.000 1.176 57 A CA 2.288 54.333 52.037 0.013 0.000 0.631 57 A CB -1.539 17.486 19.000 0.042 0.000 0.814 57 A HN 0.250 nan 8.150 nan 0.000 0.446 58 A N 0.046 122.884 122.820 0.031 0.000 1.834 58 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 58 A C 2.176 179.752 177.584 -0.014 0.000 1.203 58 A CA 1.612 53.667 52.037 0.030 0.000 0.621 58 A CB -0.881 18.155 19.000 0.059 0.000 0.841 58 A HN 0.768 nan 8.150 nan 0.000 0.446 59 I N -0.325 120.222 120.570 -0.037 0.000 2.381 59 I HA -0.371 3.799 4.170 -0.000 0.000 0.255 59 I C 2.493 178.593 176.117 -0.029 0.000 1.140 59 I CA 1.848 63.120 61.300 -0.046 0.000 1.404 59 I CB -0.216 37.753 38.000 -0.052 0.000 1.075 59 I HN 0.492 nan 8.210 nan 0.000 0.433 60 Q N 0.528 120.317 119.800 -0.019 0.000 2.050 60 Q HA -0.236 4.103 4.340 -0.000 0.000 0.202 60 Q C 2.174 178.170 176.000 -0.007 0.000 0.980 60 Q CA 1.802 57.598 55.803 -0.012 0.000 0.840 60 Q CB -0.090 28.644 28.738 -0.006 0.000 0.898 60 Q HN 0.596 nan 8.270 nan 0.000 0.424 61 K N 0.568 120.968 120.400 -0.001 0.000 2.001 61 K HA -0.064 4.256 4.320 -0.000 0.000 0.208 61 K C 2.227 178.828 176.600 0.001 0.000 1.048 61 K CA 1.079 57.370 56.287 0.006 0.000 0.932 61 K CB -0.303 32.209 32.500 0.021 0.000 0.715 61 K HN 0.098 nan 8.250 nan 0.000 0.437 62 A N 1.538 124.356 122.820 -0.005 0.000 1.917 62 A HA -0.252 4.068 4.320 -0.000 0.000 0.219 62 A C 2.204 179.782 177.584 -0.010 0.000 1.182 62 A CA 1.913 53.947 52.037 -0.005 0.000 0.633 62 A CB -0.497 18.480 19.000 -0.039 0.000 0.819 62 A HN 0.222 nan 8.150 nan 0.000 0.448 63 M N -0.646 118.946 119.600 -0.014 0.000 2.059 63 M HA -0.121 4.359 4.480 -0.000 0.000 0.259 63 M C 2.010 178.299 176.300 -0.018 0.000 1.072 63 M CA 2.295 57.587 55.300 -0.013 0.000 1.117 63 M CB -0.455 32.136 32.600 -0.014 0.000 1.320 63 M HN 0.566 nan 8.290 nan 0.000 0.408 64 E N 0.282 120.473 120.200 -0.016 0.000 2.048 64 E HA -0.245 4.105 4.350 -0.000 0.000 0.202 64 E C 1.702 178.285 176.600 -0.028 0.000 1.021 64 E CA 1.971 58.361 56.400 -0.018 0.000 0.825 64 E CB -0.304 29.389 29.700 -0.012 0.000 0.756 64 E HN 0.270 nan 8.360 nan 0.000 0.454 65 K N 0.230 120.612 120.400 -0.030 0.000 2.281 65 K HA -0.071 4.249 4.320 -0.000 0.000 0.203 65 K C 1.991 178.539 176.600 -0.087 0.000 1.046 65 K CA 1.111 57.367 56.287 -0.052 0.000 0.938 65 K CB -0.506 31.970 32.500 -0.040 0.000 0.737 65 K HN 0.333 nan 8.250 nan 0.000 0.458 66 A N 1.585 124.364 122.820 -0.068 0.000 1.855 66 A HA -0.110 4.210 4.320 -0.000 0.000 0.213 66 A C 2.194 179.741 177.584 -0.062 0.000 1.195 66 A CA 0.839 52.830 52.037 -0.077 0.000 0.610 66 A CB -0.333 18.650 19.000 -0.029 0.000 0.837 66 A HN 0.222 nan 8.150 nan 0.000 0.444 67 R N -0.953 119.524 120.500 -0.040 0.000 2.117 67 R HA -0.071 4.269 4.340 -0.000 0.000 0.243 67 R C 0.934 177.211 176.300 -0.038 0.000 1.143 67 R CA 0.833 56.914 56.100 -0.031 0.000 0.968 67 R CB -0.252 30.035 30.300 -0.022 0.000 0.863 67 R HN 0.222 nan 8.270 nan 0.000 0.444 68 R N 0.963 121.434 120.500 -0.048 0.000 2.553 68 R HA 0.114 4.454 4.340 -0.000 0.000 0.263 68 R C -0.053 176.203 176.300 -0.073 0.000 1.066 68 R CA -0.354 55.716 56.100 -0.050 0.000 1.135 68 R CB 0.302 30.576 30.300 -0.044 0.000 1.148 68 R HN 0.287 nan 8.270 nan 0.000 0.558 69 N N 0.304 118.965 118.700 -0.065 0.000 2.738 69 N HA -0.214 4.526 4.740 -0.000 0.000 0.249 69 N C 0.089 175.549 175.510 -0.083 0.000 1.047 69 N CA 0.245 53.247 53.050 -0.080 0.000 0.707 69 N CB -0.506 37.909 38.487 -0.120 0.000 0.937 69 N HN 0.411 nan 8.380 nan 0.000 0.545 70 M N 0.010 119.579 119.600 -0.051 0.000 2.014 70 M HA 0.545 5.025 4.480 -0.000 0.000 0.182 70 M C 0.640 176.930 176.300 -0.015 0.000 1.082 70 M CA 0.154 55.433 55.300 -0.034 0.000 1.340 70 M CB 0.372 32.959 32.600 -0.022 0.000 1.026 70 M HN 0.277 nan 8.290 nan 0.000 0.680 71 I N -1.218 119.350 120.570 -0.004 0.000 3.099 71 I HA 0.257 4.427 4.170 -0.000 0.000 0.308 71 I C -1.924 174.193 176.117 0.000 0.000 1.405 71 I CA -0.475 60.827 61.300 0.003 0.000 0.953 71 I CB 2.518 40.528 38.000 0.017 0.000 1.324 71 I HN 0.708 nan 8.210 nan 0.000 0.495 72 N N 3.232 121.932 118.700 -0.000 0.000 2.549 72 N HA 0.515 5.254 4.740 -0.000 0.000 0.281 72 N C -1.543 173.963 175.510 -0.006 0.000 1.084 72 N CA -0.487 52.561 53.050 -0.004 0.000 0.862 72 N CB 1.754 40.239 38.487 -0.003 0.000 1.333 72 N HN 0.268 nan 8.380 nan 0.000 0.523 73 V N 1.879 121.784 119.914 -0.014 0.000 2.834 73 V HA 0.346 4.466 4.120 -0.000 0.000 0.301 73 V C 0.949 177.032 176.094 -0.019 0.000 1.066 73 V CA -0.496 61.792 62.300 -0.021 0.000 1.052 73 V CB 1.406 33.207 31.823 -0.037 0.000 1.021 73 V HN 0.780 nan 8.190 nan 0.000 0.480 74 A N 5.137 127.948 122.820 -0.016 0.000 3.117 74 A HA 0.427 4.747 4.320 -0.000 0.000 0.255 74 A C 0.307 177.882 177.584 -0.016 0.000 1.583 74 A CA -0.237 51.795 52.037 -0.007 0.000 1.234 74 A CB -0.933 18.073 19.000 0.009 0.000 1.076 74 A HN 0.750 nan 8.150 nan 0.000 0.653 75 L N -0.054 121.151 121.223 -0.030 0.000 2.482 75 L HA 0.019 4.359 4.340 -0.000 0.000 0.273 75 L C 1.426 178.283 176.870 -0.023 0.000 1.228 75 L CA -0.086 54.730 54.840 -0.041 0.000 0.827 75 L CB 0.271 42.293 42.059 -0.062 0.000 1.099 75 L HN 0.728 nan 8.230 nan 0.000 0.494 76 N N 0.562 119.250 118.700 -0.021 0.000 2.336 76 N HA 0.022 4.762 4.740 -0.000 0.000 0.191 76 N C 0.180 175.691 175.510 0.003 0.000 1.266 76 N CA -0.151 52.897 53.050 -0.003 0.000 1.082 76 N CB 0.212 38.701 38.487 0.004 0.000 1.349 76 N HN 0.519 nan 8.380 nan 0.000 0.442 77 N N 0.275 118.982 118.700 0.012 0.000 3.324 77 N HA 0.179 4.919 4.740 -0.000 0.000 0.302 77 N C -0.103 175.440 175.510 0.054 0.000 1.360 77 N CA 0.636 53.706 53.050 0.032 0.000 1.190 77 N CB -0.433 38.073 38.487 0.031 0.000 1.462 77 N HN 0.737 nan 8.380 nan 0.000 0.532 78 G N 0.502 109.322 108.800 0.033 0.000 2.155 78 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.257 78 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.257 78 G C 0.316 175.159 174.900 -0.095 0.000 0.983 78 G CA 0.978 46.077 45.100 -0.003 0.000 0.676 78 G HN 0.626 nan 8.290 nan 0.000 0.528 79 T N -1.378 113.139 114.554 -0.061 0.000 2.618 79 T HA 0.677 5.026 4.350 -0.000 0.000 0.293 79 T C -0.153 174.505 174.700 -0.071 0.000 1.093 79 T CA -0.313 61.747 62.100 -0.066 0.000 1.061 79 T CB 0.771 69.622 68.868 -0.028 0.000 1.498 79 T HN 0.656 nan 8.240 nan 0.000 0.494 80 L N 2.053 123.228 121.223 -0.080 0.000 2.379 80 L HA 0.421 4.761 4.340 -0.000 0.000 0.269 80 L C 1.414 178.250 176.870 -0.057 0.000 1.084 80 L CA -0.863 53.918 54.840 -0.098 0.000 0.802 80 L CB 0.999 42.961 42.059 -0.161 0.000 1.175 80 L HN 0.698 nan 8.230 nan 0.000 0.448 81 Q N 0.336 120.116 119.800 -0.034 0.000 2.083 81 Q HA -0.013 4.326 4.340 -0.000 0.000 0.198 81 Q C 0.280 176.346 176.000 0.111 0.000 0.969 81 Q CA 1.364 57.198 55.803 0.052 0.000 0.838 81 Q CB -0.304 28.504 28.738 0.116 0.000 0.900 81 Q HN 0.732 nan 8.270 nan 0.000 0.436 82 H N -2.781 116.272 119.070 -0.028 0.000 3.017 82 H HA 0.348 4.904 4.556 -0.000 0.000 0.346 82 H C -2.997 172.295 175.328 -0.059 0.000 1.286 82 H CA -2.473 53.560 56.048 -0.024 0.000 1.120 82 H CB 1.101 30.861 29.762 -0.003 0.000 1.860 82 H HN -0.179 nan 8.280 nan 0.000 0.542 83 P HA 0.022 nan 4.420 nan 0.000 0.264 83 P C 0.472 177.610 177.300 -0.271 0.000 1.537 83 P CA 0.122 63.081 63.100 -0.234 0.000 1.189 83 P CB 0.207 31.879 31.700 -0.046 0.000 1.687 84 V N 3.816 123.451 119.914 -0.466 0.000 3.546 84 V HA 0.199 4.319 4.120 -0.000 0.000 0.296 84 V C 0.444 176.436 176.094 -0.170 0.000 1.082 84 V CA 0.069 62.191 62.300 -0.298 0.000 1.086 84 V CB 0.610 32.244 31.823 -0.315 0.000 1.174 84 V HN 0.466 nan 8.190 nan 0.000 0.464 85 K N 0.779 121.184 120.400 0.008 0.000 2.589 85 K HA 0.591 4.911 4.320 -0.000 0.000 0.253 85 K C -0.724 175.937 176.600 0.102 0.000 0.974 85 K CA -0.067 56.299 56.287 0.131 0.000 0.835 85 K CB 1.390 34.094 32.500 0.341 0.000 1.272 85 K HN 0.956 nan 8.250 nan 0.000 0.444 86 G N 1.424 110.275 108.800 0.084 0.000 2.574 86 G HA2 0.752 4.711 3.960 -0.000 0.000 0.299 86 G HA3 0.752 4.711 3.960 -0.000 0.000 0.299 86 G C -1.202 173.752 174.900 0.091 0.000 1.298 86 G CA -0.670 44.474 45.100 0.074 0.000 0.952 86 G HN 0.545 nan 8.290 nan 0.000 0.477 87 V N -1.758 118.212 119.914 0.094 0.000 3.120 87 V HA 0.852 4.972 4.120 -0.000 0.000 0.303 87 V C -1.395 174.782 176.094 0.138 0.000 1.238 87 V CA -1.012 61.349 62.300 0.102 0.000 1.008 87 V CB 1.993 33.868 31.823 0.086 0.000 1.064 87 V HN 1.191 nan 8.190 nan 0.000 0.434 88 H N 1.181 120.257 119.070 0.010 0.000 3.087 88 H HA 0.464 5.019 4.556 -0.000 0.000 0.348 88 H C 0.139 175.464 175.328 -0.005 0.000 1.092 88 H CA 0.914 56.962 56.048 -0.000 0.000 1.285 88 H CB 2.256 32.009 29.762 -0.015 0.000 1.875 88 H HN 1.220 nan 8.280 nan 0.000 0.512 89 T N 2.924 117.283 114.554 -0.325 0.000 14.097 89 T HA -0.257 4.093 4.350 -0.000 0.000 0.419 89 T C 1.148 175.822 174.700 -0.042 0.000 1.441 89 T CA 1.849 63.861 62.100 -0.148 0.000 2.334 89 T CB -1.542 67.343 68.868 0.028 0.000 2.762 89 T HN 0.823 nan 8.240 nan 0.000 0.295 90 G N 0.792 109.598 108.800 0.010 0.000 3.453 90 G HA2 0.454 4.414 3.960 -0.000 0.000 0.263 90 G HA3 0.454 4.414 3.960 -0.000 0.000 0.263 90 G C 0.040 174.966 174.900 0.043 0.000 1.060 90 G CA 0.984 46.095 45.100 0.019 0.000 0.793 90 G HN 0.822 nan 8.290 nan 0.000 0.532 91 S N 0.644 116.378 115.700 0.058 0.000 2.429 91 S HA 0.558 5.028 4.470 -0.000 0.000 0.302 91 S C -0.209 174.443 174.600 0.086 0.000 1.115 91 S CA -0.724 57.517 58.200 0.067 0.000 1.095 91 S CB 0.810 64.043 63.200 0.055 0.000 0.987 91 S HN 0.155 nan 8.310 nan 0.000 0.474 92 R N 4.404 124.974 120.500 0.117 0.000 2.275 92 R HA 0.457 4.797 4.340 -0.000 0.000 0.326 92 R C -1.423 174.982 176.300 0.176 0.000 0.973 92 R CA -0.328 55.874 56.100 0.171 0.000 0.854 92 R CB 1.156 31.595 30.300 0.232 0.000 1.156 92 R HN 0.529 nan 8.270 nan 0.000 0.487 93 V N 5.063 125.056 119.914 0.131 0.000 2.555 93 V HA 0.503 4.622 4.120 -0.000 0.000 0.302 93 V C -0.616 175.575 176.094 0.162 0.000 1.038 93 V CA -0.939 61.405 62.300 0.073 0.000 0.887 93 V CB 2.015 33.842 31.823 0.006 0.000 0.991 93 V HN 0.565 nan 8.190 nan 0.000 0.434 94 F N 5.655 125.585 119.950 -0.035 0.000 2.499 94 F HA 0.759 5.286 4.527 -0.000 0.000 0.333 94 F C -0.427 175.351 175.800 -0.036 0.000 1.138 94 F CA -0.627 57.378 58.000 0.009 0.000 0.945 94 F CB 1.473 40.535 39.000 0.103 0.000 1.181 94 F HN 0.417 nan 8.300 nan 0.000 0.435 95 M N 5.545 124.747 119.600 -0.663 0.000 2.472 95 M HA 0.456 4.936 4.480 -0.000 0.000 0.331 95 M C -1.036 174.797 176.300 -0.778 0.000 1.170 95 M CA -0.675 54.296 55.300 -0.548 0.000 1.009 95 M CB 2.109 34.517 32.600 -0.320 0.000 1.672 95 M HN 0.644 nan 8.290 nan 0.000 0.453 96 Q N 3.368 122.898 119.800 -0.450 0.000 2.289 96 Q HA 0.515 4.855 4.340 -0.000 0.000 0.270 96 Q C -2.704 173.206 176.000 -0.149 0.000 1.038 96 Q CA -1.829 53.791 55.803 -0.305 0.000 0.812 96 Q CB 3.211 31.859 28.738 -0.151 0.000 1.300 96 Q HN 0.297 nan 8.270 nan 0.000 0.427 97 P HA 0.284 nan 4.420 nan 0.000 0.275 97 P C -1.478 175.808 177.300 -0.024 0.000 1.228 97 P CA -0.051 63.010 63.100 -0.064 0.000 0.786 97 P CB 1.392 33.060 31.700 -0.054 0.000 0.927 98 A N 2.195 125.007 122.820 -0.013 0.000 2.475 98 A HA 0.566 4.886 4.320 -0.000 0.000 0.301 98 A C 0.094 177.684 177.584 0.011 0.000 1.059 98 A CA -0.592 51.447 52.037 0.004 0.000 0.710 98 A CB 1.007 20.011 19.000 0.005 0.000 1.288 98 A HN 0.447 nan 8.150 nan 0.000 0.408 99 S N 0.578 116.286 115.700 0.015 0.000 2.572 99 S HA 0.113 4.583 4.470 -0.000 0.000 0.267 99 S C 0.277 174.888 174.600 0.018 0.000 1.361 99 S CA -0.141 58.069 58.200 0.017 0.000 1.009 99 S CB 0.119 63.329 63.200 0.016 0.000 0.888 99 S HN 0.671 nan 8.310 nan 0.000 0.553 100 E N 0.226 120.438 120.200 0.020 0.000 2.452 100 E HA 0.291 4.641 4.350 -0.000 0.000 0.261 100 E C 1.082 177.689 176.600 0.012 0.000 0.987 100 E CA 0.594 57.005 56.400 0.019 0.000 0.926 100 E CB 0.218 29.927 29.700 0.015 0.000 0.934 100 E HN 0.873 nan 8.360 nan 0.000 0.452 101 G N 2.819 111.625 108.800 0.010 0.000 2.905 101 G HA2 -0.198 3.761 3.960 -0.000 0.000 0.196 101 G HA3 -0.198 3.761 3.960 -0.000 0.000 0.196 101 G C 0.176 175.080 174.900 0.008 0.000 1.044 101 G CA -0.152 44.951 45.100 0.005 0.000 0.778 101 G HN 0.507 nan 8.290 nan 0.000 0.474 102 T N 2.172 116.733 114.554 0.013 0.000 2.729 102 T HA 0.595 4.945 4.350 -0.000 0.000 0.296 102 T C 1.083 175.793 174.700 0.017 0.000 0.928 102 T CA 0.283 62.391 62.100 0.012 0.000 1.045 102 T CB 1.717 70.591 68.868 0.012 0.000 0.902 102 T HN 0.975 nan 8.240 nan 0.000 0.500 103 G N 1.879 110.687 108.800 0.014 0.000 2.583 103 G HA2 0.356 4.316 3.960 -0.000 0.000 0.275 103 G HA3 0.356 4.316 3.960 -0.000 0.000 0.275 103 G C -0.021 174.890 174.900 0.017 0.000 1.342 103 G CA -0.900 44.211 45.100 0.019 0.000 1.030 103 G HN 0.923 nan 8.290 nan 0.000 0.520 104 I N 0.321 120.903 120.570 0.019 0.000 2.471 104 I HA 0.193 4.363 4.170 -0.000 0.000 0.294 104 I C -0.183 175.930 176.117 -0.007 0.000 1.123 104 I CA -0.282 61.021 61.300 0.004 0.000 1.336 104 I CB -0.171 37.833 38.000 0.006 0.000 1.430 104 I HN 0.149 nan 8.210 nan 0.000 0.533 105 I N 8.959 129.521 120.570 -0.013 0.000 2.269 105 I HA 0.458 4.628 4.170 -0.000 0.000 0.293 105 I C 0.249 176.349 176.117 -0.029 0.000 1.106 105 I CA 0.084 61.374 61.300 -0.016 0.000 1.248 105 I CB 0.115 38.108 38.000 -0.011 0.000 1.444 105 I HN 0.670 nan 8.210 nan 0.000 0.497 106 A N 4.187 126.990 122.820 -0.028 0.000 2.612 106 A HA 0.751 5.071 4.320 -0.000 0.000 0.293 106 A C 0.269 177.834 177.584 -0.032 0.000 1.075 106 A CA -0.216 51.798 52.037 -0.038 0.000 0.680 106 A CB 0.762 19.735 19.000 -0.044 0.000 1.279 106 A HN 0.598 nan 8.150 nan 0.000 0.411 107 G N 0.409 109.187 108.800 -0.037 0.000 2.679 107 G HA2 0.373 4.333 3.960 -0.000 0.000 0.185 107 G HA3 0.373 4.333 3.960 -0.000 0.000 0.185 107 G C 1.040 175.927 174.900 -0.023 0.000 1.656 107 G CA 1.283 46.366 45.100 -0.029 0.000 0.892 107 G HN 1.499 nan 8.290 nan 0.000 0.389 108 G N -0.311 108.475 108.800 -0.023 0.000 2.548 108 G HA2 0.345 4.305 3.960 -0.000 0.000 0.221 108 G HA3 0.345 4.305 3.960 -0.000 0.000 0.221 108 G C 1.976 176.863 174.900 -0.023 0.000 1.796 108 G CA 1.401 46.490 45.100 -0.018 0.000 0.889 108 G HN 0.805 nan 8.290 nan 0.000 0.599 109 A N 0.759 123.563 122.820 -0.027 0.000 1.881 109 A HA -0.219 4.101 4.320 -0.000 0.000 0.219 109 A C 2.501 180.060 177.584 -0.042 0.000 1.215 109 A CA 3.756 55.772 52.037 -0.037 0.000 0.648 109 A CB -0.798 18.169 19.000 -0.055 0.000 0.832 109 A HN 0.475 nan 8.150 nan 0.000 0.455 110 M N -0.110 119.461 119.600 -0.050 0.000 2.088 110 M HA -0.172 4.308 4.480 -0.000 0.000 0.256 110 M C 2.046 178.320 176.300 -0.043 0.000 1.071 110 M CA 2.318 57.586 55.300 -0.054 0.000 1.097 110 M CB -1.233 31.330 32.600 -0.062 0.000 1.315 110 M HN 0.518 nan 8.290 nan 0.000 0.406 111 R N 0.536 121.014 120.500 -0.036 0.000 2.154 111 R HA -0.150 4.190 4.340 -0.000 0.000 0.248 111 R C 2.002 178.291 176.300 -0.019 0.000 1.155 111 R CA 1.845 57.929 56.100 -0.026 0.000 0.979 111 R CB -0.385 29.903 30.300 -0.020 0.000 0.869 111 R HN 0.496 nan 8.270 nan 0.000 0.452 112 A N 0.716 123.525 122.820 -0.018 0.000 1.850 112 A HA -0.046 4.274 4.320 -0.000 0.000 0.212 112 A C 2.322 179.901 177.584 -0.008 0.000 1.208 112 A CA 1.123 53.155 52.037 -0.009 0.000 0.609 112 A CB -0.915 18.082 19.000 -0.004 0.000 0.860 112 A HN 0.324 nan 8.150 nan 0.000 0.448 113 V N -1.012 118.895 119.914 -0.012 0.000 2.439 113 V HA -0.278 3.842 4.120 -0.000 0.000 0.253 113 V C 2.117 178.200 176.094 -0.019 0.000 1.074 113 V CA 2.381 64.677 62.300 -0.007 0.000 1.076 113 V CB -1.001 30.811 31.823 -0.018 0.000 0.664 113 V HN 0.442 nan 8.190 nan 0.000 0.461 114 L N -0.437 120.766 121.223 -0.032 0.000 2.202 114 L HA 0.105 4.445 4.340 -0.000 0.000 0.205 114 L C 2.527 179.372 176.870 -0.042 0.000 1.083 114 L CA 1.112 55.923 54.840 -0.048 0.000 0.790 114 L CB -0.590 41.434 42.059 -0.057 0.000 0.942 114 L HN 0.288 nan 8.230 nan 0.000 0.452 115 E N 0.245 120.434 120.200 -0.019 0.000 2.482 115 E HA -0.088 4.262 4.350 -0.000 0.000 0.200 115 E C 1.161 177.763 176.600 0.004 0.000 1.147 115 E CA 0.561 56.962 56.400 0.001 0.000 0.912 115 E CB 0.207 29.913 29.700 0.010 0.000 0.938 115 E HN 0.502 nan 8.360 nan 0.000 0.519 116 V N -5.939 113.968 119.914 -0.011 0.000 3.309 116 V HA 0.358 4.478 4.120 -0.000 0.000 0.268 116 V C 1.557 177.640 176.094 -0.019 0.000 1.631 116 V CA 0.337 62.634 62.300 -0.005 0.000 1.018 116 V CB 0.479 32.305 31.823 0.004 0.000 0.841 116 V HN 0.104 nan 8.190 nan 0.000 0.418 117 A N 1.017 123.813 122.820 -0.039 0.000 2.123 117 A HA 0.552 4.872 4.320 -0.000 0.000 0.214 117 A C 1.986 179.518 177.584 -0.086 0.000 1.152 117 A CA 1.297 53.304 52.037 -0.051 0.000 0.728 117 A CB -0.474 18.494 19.000 -0.054 0.000 0.814 117 A HN 1.949 nan 8.150 nan 0.000 0.464 118 G N -1.502 107.219 108.800 -0.132 0.000 2.141 118 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.164 118 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.164 118 G C -0.086 174.515 174.900 -0.498 0.000 1.009 118 G CA -0.157 44.798 45.100 -0.242 0.000 0.677 118 G HN 0.819 nan 8.290 nan 0.000 0.508 119 V N 0.889 120.579 119.914 -0.374 0.000 2.509 119 V HA 0.621 4.741 4.120 -0.000 0.000 0.284 119 V C 1.019 176.901 176.094 -0.353 0.000 1.047 119 V CA -0.410 61.687 62.300 -0.337 0.000 0.952 119 V CB 1.454 33.183 31.823 -0.157 0.000 0.988 119 V HN 0.336 nan 8.190 nan 0.000 0.469 120 H N 2.055 121.111 119.070 -0.022 0.000 3.266 120 H HA 0.283 4.839 4.556 -0.000 0.000 0.246 120 H C -0.201 175.115 175.328 -0.020 0.000 0.998 120 H CA -0.060 55.977 56.048 -0.018 0.000 1.152 120 H CB 0.715 30.468 29.762 -0.014 0.000 1.466 120 H HN 0.616 nan 8.280 nan 0.000 0.481 121 N N 1.029 119.773 118.700 0.073 0.000 2.549 121 N HA 0.431 5.171 4.740 -0.000 0.000 0.281 121 N C -0.912 174.592 175.510 -0.009 0.000 1.084 121 N CA -0.330 52.739 53.050 0.033 0.000 0.862 121 N CB 2.937 41.447 38.487 0.038 0.000 1.333 121 N HN -0.059 nan 8.380 nan 0.000 0.523 122 V N -1.175 118.727 119.914 -0.019 0.000 3.203 122 V HA 0.752 4.872 4.120 -0.000 0.000 0.305 122 V C -1.676 174.396 176.094 -0.037 0.000 1.361 122 V CA -1.273 60.999 62.300 -0.046 0.000 1.066 122 V CB 1.944 33.722 31.823 -0.074 0.000 1.085 122 V HN 0.258 nan 8.190 nan 0.000 0.456 123 L N -1.285 119.906 121.223 -0.053 0.000 2.588 123 L HA 0.969 5.309 4.340 -0.000 0.000 0.256 123 L C -0.207 176.638 176.870 -0.042 0.000 1.083 123 L CA 0.088 54.909 54.840 -0.031 0.000 0.909 123 L CB 0.213 42.271 42.059 -0.000 0.000 1.121 123 L HN 1.163 nan 8.230 nan 0.000 0.470 124 A N 1.439 124.221 122.820 -0.064 0.000 2.717 124 A HA 1.020 5.340 4.320 -0.000 0.000 0.262 124 A C -0.113 177.422 177.584 -0.081 0.000 1.483 124 A CA -0.203 51.788 52.037 -0.078 0.000 0.889 124 A CB 1.105 20.043 19.000 -0.104 0.000 1.604 124 A HN 0.728 nan 8.150 nan 0.000 0.523 125 K N -2.429 117.884 120.400 -0.146 0.000 2.609 125 K HA 0.513 4.833 4.320 -0.000 0.000 0.261 125 K C -1.433 174.942 176.600 -0.374 0.000 0.945 125 K CA 0.484 56.608 56.287 -0.271 0.000 0.898 125 K CB 0.682 32.946 32.500 -0.393 0.000 1.349 125 K HN 1.293 nan 8.250 nan 0.000 0.420 126 A N 4.774 127.438 122.820 -0.260 0.000 2.316 126 A HA 0.468 4.788 4.320 -0.000 0.000 0.311 126 A C -0.256 177.247 177.584 -0.135 0.000 1.339 126 A CA -0.407 51.532 52.037 -0.164 0.000 0.960 126 A CB -0.344 18.614 19.000 -0.069 0.000 1.152 126 A HN 0.754 nan 8.150 nan 0.000 0.547 127 Y N 2.919 123.239 120.300 0.034 0.000 2.205 127 Y HA 0.081 4.631 4.550 -0.000 0.000 0.292 127 Y C 2.306 178.215 175.900 0.016 0.000 1.119 127 Y CA 0.768 58.882 58.100 0.023 0.000 1.117 127 Y CB -0.220 38.253 38.460 0.022 0.000 1.037 127 Y HN 0.721 nan 8.280 nan 0.000 0.510 128 G N 0.336 109.253 108.800 0.194 0.000 2.519 128 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.161 128 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.161 128 G C -0.043 174.901 174.900 0.073 0.000 1.671 128 G CA 0.168 45.333 45.100 0.107 0.000 1.028 128 G HN 0.314 nan 8.290 nan 0.000 0.486 129 S N -0.878 114.853 115.700 0.051 0.000 2.548 129 S HA 0.306 4.776 4.470 -0.000 0.000 0.277 129 S C 1.049 175.666 174.600 0.030 0.000 1.315 129 S CA 0.368 58.590 58.200 0.037 0.000 1.050 129 S CB 1.341 64.559 63.200 0.031 0.000 0.918 129 S HN 0.933 nan 8.310 nan 0.000 0.497 130 T N -1.212 113.356 114.554 0.024 0.000 3.252 130 T HA 0.058 4.408 4.350 -0.000 0.000 0.250 130 T C 0.377 175.084 174.700 0.011 0.000 1.123 130 T CA -0.226 61.882 62.100 0.013 0.000 1.006 130 T CB -1.034 67.842 68.868 0.013 0.000 0.992 130 T HN 0.712 nan 8.240 nan 0.000 0.547 131 N N 3.439 122.149 118.700 0.016 0.000 2.411 131 N HA 0.061 4.801 4.740 -0.000 0.000 0.265 131 N C -0.821 174.692 175.510 0.005 0.000 1.266 131 N CA -1.493 51.567 53.050 0.018 0.000 0.889 131 N CB 0.923 39.422 38.487 0.021 0.000 1.069 131 N HN 0.044 nan 8.380 nan 0.000 0.476 132 P HA -0.178 nan 4.420 nan 0.000 0.216 132 P C 1.310 178.596 177.300 -0.025 0.000 1.153 132 P CA 1.347 64.446 63.100 -0.002 0.000 0.848 132 P CB 0.104 31.818 31.700 0.024 0.000 0.787 133 I N -0.435 120.146 120.570 0.018 0.000 2.399 133 I HA -0.246 3.924 4.170 -0.000 0.000 0.254 133 I C 2.010 178.037 176.117 -0.150 0.000 1.146 133 I CA 1.384 62.676 61.300 -0.012 0.000 1.412 133 I CB -0.626 37.380 38.000 0.010 0.000 1.076 133 I HN 0.016 nan 8.210 nan 0.000 0.432 134 N N 0.001 118.642 118.700 -0.098 0.000 2.511 134 N HA -0.034 4.706 4.740 -0.000 0.000 0.190 134 N C 1.925 177.360 175.510 -0.125 0.000 1.037 134 N CA 1.365 54.355 53.050 -0.100 0.000 0.895 134 N CB -0.548 37.964 38.487 0.041 0.000 1.149 134 N HN 0.269 nan 8.380 nan 0.000 0.437 135 V N -0.141 119.728 119.914 -0.074 0.000 2.660 135 V HA -0.109 4.011 4.120 -0.000 0.000 0.257 135 V C 2.096 178.117 176.094 -0.122 0.000 1.088 135 V CA 1.421 63.679 62.300 -0.070 0.000 1.106 135 V CB -1.089 30.707 31.823 -0.045 0.000 0.686 135 V HN 0.082 nan 8.190 nan 0.000 0.481 136 V N 2.300 122.100 119.914 -0.190 0.000 2.453 136 V HA -0.150 3.970 4.120 -0.000 0.000 0.247 136 V C 2.921 178.804 176.094 -0.351 0.000 1.048 136 V CA 2.377 64.527 62.300 -0.250 0.000 1.049 136 V CB -0.422 31.217 31.823 -0.306 0.000 0.672 136 V HN 0.802 nan 8.190 nan 0.000 0.457 137 R N 0.237 120.456 120.500 -0.469 0.000 2.189 137 R HA 0.276 4.616 4.340 -0.000 0.000 0.203 137 R C 2.200 178.373 176.300 -0.212 0.000 1.012 137 R CA 1.020 56.853 56.100 -0.445 0.000 1.015 137 R CB -0.708 29.190 30.300 -0.669 0.000 0.938 137 R HN 0.403 nan 8.270 nan 0.000 0.472 138 A N 1.975 124.708 122.820 -0.145 0.000 2.019 138 A HA -0.134 4.186 4.320 -0.000 0.000 0.219 138 A C 2.126 179.693 177.584 -0.029 0.000 1.164 138 A CA 1.895 53.919 52.037 -0.022 0.000 0.644 138 A CB -0.707 18.304 19.000 0.018 0.000 0.805 138 A HN 0.567 nan 8.150 nan 0.000 0.449 139 T N -1.409 113.105 114.554 -0.067 0.000 2.852 139 T HA 0.060 4.410 4.350 -0.000 0.000 0.256 139 T C 1.837 176.507 174.700 -0.050 0.000 1.038 139 T CA 1.072 63.135 62.100 -0.061 0.000 1.141 139 T CB -0.479 68.345 68.868 -0.073 0.000 0.869 139 T HN 0.295 nan 8.240 nan 0.000 0.439 140 I N 2.129 122.671 120.570 -0.047 0.000 2.208 140 I HA -0.191 3.979 4.170 -0.000 0.000 0.245 140 I C 2.189 178.308 176.117 0.003 0.000 1.097 140 I CA 1.479 62.776 61.300 -0.005 0.000 1.363 140 I CB -0.398 37.631 38.000 0.049 0.000 1.051 140 I HN 0.138 nan 8.210 nan 0.000 0.413 141 D N 0.704 121.106 120.400 0.003 0.000 2.178 141 D HA -0.115 4.525 4.640 -0.000 0.000 0.201 141 D C 2.140 178.448 176.300 0.014 0.000 0.980 141 D CA 1.327 55.341 54.000 0.024 0.000 0.842 141 D CB -0.479 40.349 40.800 0.047 0.000 0.948 141 D HN 0.406 nan 8.370 nan 0.000 0.472 142 G N 0.906 109.702 108.800 -0.007 0.000 2.453 142 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.215 142 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.215 142 G C 1.634 176.505 174.900 -0.049 0.000 1.201 142 G CA 0.597 45.680 45.100 -0.028 0.000 0.784 142 G HN 0.271 nan 8.290 nan 0.000 0.545 143 L N 0.500 121.689 121.223 -0.057 0.000 2.131 143 L HA 0.046 4.386 4.340 -0.000 0.000 0.210 143 L C 2.520 179.372 176.870 -0.030 0.000 1.092 143 L CA 1.461 56.263 54.840 -0.062 0.000 0.759 143 L CB -0.466 41.558 42.059 -0.058 0.000 0.903 143 L HN 0.295 nan 8.230 nan 0.000 0.435 144 E N 0.299 120.493 120.200 -0.008 0.000 2.333 144 E HA -0.205 4.145 4.350 -0.000 0.000 0.198 144 E C 1.354 177.963 176.600 0.016 0.000 1.007 144 E CA 0.904 57.309 56.400 0.009 0.000 0.845 144 E CB 0.146 29.859 29.700 0.023 0.000 0.766 144 E HN 0.507 nan 8.360 nan 0.000 0.507 145 N N -0.461 118.248 118.700 0.014 0.000 2.368 145 N HA 0.108 4.848 4.740 -0.000 0.000 0.178 145 N C -0.138 175.401 175.510 0.047 0.000 1.076 145 N CA 0.025 53.095 53.050 0.034 0.000 0.889 145 N CB 0.179 38.692 38.487 0.044 0.000 1.040 145 N HN 0.064 nan 8.380 nan 0.000 0.463 146 M N 1.825 121.426 119.600 0.003 0.000 2.563 146 M HA -0.130 4.350 4.480 -0.000 0.000 0.423 146 M C -0.685 175.675 176.300 0.100 0.000 1.706 146 M CA 0.786 56.081 55.300 -0.009 0.000 1.001 146 M CB -0.594 31.954 32.600 -0.085 0.000 2.123 146 M HN 0.113 nan 8.290 nan 0.000 0.494 147 N N 2.139 120.998 118.700 0.265 0.000 2.401 147 N HA 0.155 4.895 4.740 -0.000 0.000 0.255 147 N C -0.127 175.475 175.510 0.154 0.000 1.110 147 N CA -0.606 52.546 53.050 0.169 0.000 0.949 147 N CB 0.715 39.269 38.487 0.111 0.000 1.110 147 N HN 0.589 nan 8.380 nan 0.000 0.490 148 S N 2.764 118.513 115.700 0.083 0.000 2.585 148 S HA 0.190 4.660 4.470 -0.000 0.000 0.273 148 S C -1.259 173.368 174.600 0.045 0.000 1.339 148 S CA -1.183 57.055 58.200 0.064 0.000 1.028 148 S CB 1.061 64.282 63.200 0.036 0.000 0.906 148 S HN 0.430 nan 8.310 nan 0.000 0.528 149 P HA 0.013 nan 4.420 nan 0.000 0.231 149 P C 0.033 177.340 177.300 0.012 0.000 1.158 149 P CA 0.879 63.990 63.100 0.019 0.000 0.763 149 P CB 0.091 31.804 31.700 0.021 0.000 0.805 150 E N -0.107 120.102 120.200 0.015 0.000 2.292 150 E HA 0.208 4.558 4.350 -0.000 0.000 0.258 150 E C 1.389 177.994 176.600 0.009 0.000 1.115 150 E CA -0.651 55.755 56.400 0.011 0.000 0.929 150 E CB 0.418 30.124 29.700 0.011 0.000 1.161 150 E HN -0.085 nan 8.360 nan 0.000 0.453 151 M N -0.388 119.216 119.600 0.007 0.000 2.834 151 M HA -0.303 4.177 4.480 -0.000 0.000 0.157 151 M C 0.571 176.874 176.300 0.004 0.000 0.683 151 M CA 1.874 57.178 55.300 0.006 0.000 0.601 151 M CB -2.057 30.548 32.600 0.009 0.000 2.196 151 M HN 0.273 nan 8.290 nan 0.000 0.264 152 V N 1.675 121.591 119.914 0.003 0.000 2.380 152 V HA -0.215 3.904 4.120 -0.000 0.000 0.251 152 V C 2.946 179.039 176.094 -0.002 0.000 1.063 152 V CA 2.965 65.264 62.300 -0.002 0.000 1.055 152 V CB -1.657 30.161 31.823 -0.008 0.000 0.657 152 V HN 0.771 nan 8.190 nan 0.000 0.455 153 A N -0.232 122.588 122.820 -0.001 0.000 1.969 153 A HA 0.021 4.341 4.320 -0.000 0.000 0.218 153 A C 2.326 179.910 177.584 0.000 0.000 1.169 153 A CA 1.886 53.923 52.037 -0.001 0.000 0.635 153 A CB -0.479 18.521 19.000 0.001 0.000 0.810 153 A HN 0.585 nan 8.150 nan 0.000 0.445 154 A N -0.609 122.212 122.820 0.001 0.000 2.030 154 A HA 0.068 4.388 4.320 -0.000 0.000 0.215 154 A C 1.997 179.583 177.584 0.002 0.000 1.164 154 A CA 1.291 53.330 52.037 0.002 0.000 0.697 154 A CB -0.297 18.704 19.000 0.003 0.000 0.827 154 A HN 0.467 nan 8.150 nan 0.000 0.457 155 K N 0.332 120.733 120.400 0.002 0.000 2.280 155 K HA -0.134 4.186 4.320 -0.000 0.000 0.202 155 K C 0.431 177.032 176.600 0.001 0.000 1.047 155 K CA 1.420 57.708 56.287 0.002 0.000 0.942 155 K CB -0.042 32.459 32.500 0.002 0.000 0.739 155 K HN 0.602 nan 8.250 nan 0.000 0.457 156 R N -2.101 118.399 120.500 -0.000 0.000 2.522 156 R HA 0.224 4.564 4.340 -0.000 0.000 0.314 156 R C 0.471 176.770 176.300 -0.001 0.000 1.178 156 R CA -0.319 55.780 56.100 -0.001 0.000 1.294 156 R CB 0.542 30.840 30.300 -0.002 0.000 1.345 156 R HN 0.066 nan 8.270 nan 0.000 0.710 157 G N 1.239 110.039 108.800 0.000 0.000 2.710 157 G HA2 0.258 4.218 3.960 -0.000 0.000 0.215 157 G HA3 0.258 4.218 3.960 -0.000 0.000 0.215 157 G C -0.556 174.344 174.900 0.001 0.000 1.345 157 G CA -0.114 44.987 45.100 0.000 0.000 0.812 157 G HN 0.160 nan 8.290 nan 0.000 0.606 158 K N 0.000 120.401 120.400 0.001 0.000 2.780 158 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 158 K CA 0.000 56.288 56.287 0.001 0.000 0.838 158 K CB 0.000 32.501 32.500 0.001 0.000 1.064 158 K HN 0.000 nan 8.250 nan 0.000 0.543