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 3odl_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVNPTVFFDI AVDGEPLGRV SFELFADKVP KTAENFRALS TGEKGFGYKG DATA SEQUENCE SCFHRIIPGF MCQGGDFTRH NGTGGKSIYG EKFEDENFIL KHTGPGILSM DATA SEQUENCE ANAGPNTNGS QFFICTAKTE WLDGKHVVFG KVKEGMNIVE AMERFGSRNG DATA SEQUENCE KTSKKITIAD CGQLE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.319 176.300 0.032 0.000 1.140 1 M CA 0.000 55.315 55.300 0.025 0.000 0.988 1 M CB 0.000 32.616 32.600 0.026 0.000 1.302 2 V N 3.563 123.496 119.914 0.031 0.000 2.637 2 V HA 0.240 4.360 4.120 -0.001 0.000 0.296 2 V C 0.365 176.487 176.094 0.045 0.000 1.046 2 V CA -0.633 61.688 62.300 0.036 0.000 1.066 2 V CB 0.632 32.473 31.823 0.030 0.000 0.968 2 V HN 0.775 nan 8.190 nan 0.000 0.483 3 N N 5.347 124.082 118.700 0.059 0.000 2.454 3 N HA 0.180 4.920 4.740 -0.001 0.000 0.260 3 N C -2.341 173.195 175.510 0.043 0.000 1.218 3 N CA -0.934 52.154 53.050 0.064 0.000 0.904 3 N CB 0.456 39.001 38.487 0.095 0.000 1.065 3 N HN 0.465 nan 8.380 nan 0.000 0.462 4 P HA 0.249 nan 4.420 nan 0.000 0.274 4 P C -0.612 176.711 177.300 0.038 0.000 1.237 4 P CA -0.235 62.890 63.100 0.042 0.000 0.793 4 P CB 0.705 32.436 31.700 0.051 0.000 0.977 5 T N 0.502 115.089 114.554 0.055 0.000 2.824 5 T HA 0.527 4.876 4.350 -0.001 0.000 0.282 5 T C -0.292 174.479 174.700 0.118 0.000 0.993 5 T CA -0.491 61.650 62.100 0.069 0.000 0.967 5 T CB 0.967 69.867 68.868 0.053 0.000 0.960 5 T HN 0.315 nan 8.240 nan 0.000 0.441 6 V N 0.859 120.867 119.914 0.156 0.000 2.960 6 V HA 0.979 5.098 4.120 -0.001 0.000 0.315 6 V C -0.973 175.252 176.094 0.219 0.000 1.087 6 V CA -1.448 60.951 62.300 0.165 0.000 0.982 6 V CB 1.534 33.432 31.823 0.125 0.000 1.039 6 V HN 0.820 nan 8.190 nan 0.000 0.437 7 F N 0.607 120.632 119.950 0.124 0.000 2.563 7 F HA 0.921 5.448 4.527 -0.001 0.000 0.316 7 F C -1.608 174.414 175.800 0.370 0.000 1.076 7 F CA -1.408 56.657 58.000 0.108 0.000 0.921 7 F CB 1.794 40.835 39.000 0.068 0.000 1.209 7 F HN 0.404 nan 8.300 nan 0.000 0.462 8 F N 1.733 121.853 119.950 0.283 0.000 2.482 8 F HA 0.367 4.893 4.527 -0.001 0.000 0.331 8 F C -0.447 175.534 175.800 0.301 0.000 1.115 8 F CA -1.520 56.630 58.000 0.250 0.000 0.955 8 F CB 1.627 40.853 39.000 0.377 0.000 1.136 8 F HN 0.489 nan 8.300 nan 0.000 0.452 9 D N 4.435 125.109 120.400 0.457 0.000 2.359 9 D HA 0.273 4.912 4.640 -0.001 0.000 0.230 9 D C 0.090 176.521 176.300 0.217 0.000 1.118 9 D CA -0.051 54.136 54.000 0.310 0.000 0.844 9 D CB 1.413 42.381 40.800 0.280 0.000 1.059 9 D HN 0.096 nan 8.370 nan 0.000 0.493 10 I N 1.752 122.436 120.570 0.190 0.000 2.396 10 I HA 0.434 4.603 4.170 -0.001 0.000 0.292 10 I C 0.562 176.729 176.117 0.084 0.000 0.999 10 I CA -0.818 60.569 61.300 0.145 0.000 1.310 10 I CB 0.955 39.032 38.000 0.129 0.000 1.404 10 I HN 0.224 nan 8.210 nan 0.000 0.496 11 A N 6.525 129.380 122.820 0.057 0.000 2.365 11 A HA 0.741 5.061 4.320 -0.001 0.000 0.318 11 A C -0.807 176.752 177.584 -0.043 0.000 1.091 11 A CA -0.526 51.520 52.037 0.014 0.000 0.763 11 A CB 1.539 20.550 19.000 0.018 0.000 1.248 11 A HN 0.400 nan 8.150 nan 0.000 0.442 12 V N 2.476 122.333 119.914 -0.094 0.000 2.347 12 V HA 0.309 4.428 4.120 -0.001 0.000 0.280 12 V C -0.166 175.831 176.094 -0.161 0.000 1.021 12 V CA -0.354 61.810 62.300 -0.227 0.000 0.847 12 V CB 0.901 32.497 31.823 -0.379 0.000 0.990 12 V HN 0.980 nan 8.190 nan 0.000 0.444 13 D N 4.548 124.856 120.400 -0.152 0.000 2.692 13 D HA -0.214 4.425 4.640 -0.001 0.000 0.233 13 D C 1.404 177.674 176.300 -0.050 0.000 1.172 13 D CA 1.827 55.774 54.000 -0.088 0.000 0.636 13 D CB -0.938 39.811 40.800 -0.085 0.000 1.028 13 D HN 1.359 nan 8.370 nan 0.000 0.419 14 G N -0.829 107.948 108.800 -0.038 0.000 2.225 14 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.254 14 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.254 14 G C 0.078 174.972 174.900 -0.010 0.000 0.988 14 G CA 0.355 45.445 45.100 -0.017 0.000 0.625 14 G HN 0.407 nan 8.290 nan 0.000 0.527 15 E N 1.807 121.996 120.200 -0.018 0.000 2.167 15 E HA 0.387 4.737 4.350 -0.001 0.000 0.284 15 E C -2.387 174.215 176.600 0.003 0.000 1.016 15 E CA -1.929 54.468 56.400 -0.005 0.000 0.817 15 E CB 1.248 30.946 29.700 -0.004 0.000 1.080 15 E HN 0.145 nan 8.360 nan 0.000 0.397 16 P HA -0.106 nan 4.420 nan 0.000 0.261 16 P C 0.270 177.589 177.300 0.032 0.000 1.173 16 P CA 0.257 63.375 63.100 0.029 0.000 0.760 16 P CB 0.515 32.233 31.700 0.030 0.000 0.783 17 L N 3.477 124.725 121.223 0.042 0.000 2.435 17 L HA 0.574 4.913 4.340 -0.001 0.000 0.195 17 L C 0.855 177.756 176.870 0.052 0.000 1.072 17 L CA 1.738 56.609 54.840 0.052 0.000 0.833 17 L CB -0.341 41.753 42.059 0.059 0.000 1.081 17 L HN 0.596 nan 8.230 nan 0.000 0.485 18 G N -0.740 108.096 108.800 0.060 0.000 2.313 18 G HA2 0.257 4.216 3.960 -0.001 0.000 0.296 18 G HA3 0.257 4.216 3.960 -0.001 0.000 0.296 18 G C -1.683 173.264 174.900 0.079 0.000 1.356 18 G CA -0.722 44.410 45.100 0.054 0.000 0.833 18 G HN 0.205 nan 8.290 nan 0.000 0.552 19 R N -0.402 120.133 120.500 0.059 0.000 2.407 19 R HA 0.704 5.043 4.340 -0.001 0.000 0.303 19 R C -0.970 175.348 176.300 0.030 0.000 0.981 19 R CA -0.479 55.673 56.100 0.087 0.000 0.905 19 R CB 1.616 31.943 30.300 0.044 0.000 1.099 19 R HN 0.401 nan 8.270 nan 0.000 0.459 20 V N 3.641 123.578 119.914 0.038 0.000 2.495 20 V HA 0.408 4.527 4.120 -0.001 0.000 0.298 20 V C -0.381 175.473 176.094 -0.401 0.000 1.031 20 V CA -0.733 61.442 62.300 -0.208 0.000 0.871 20 V CB 1.573 33.256 31.823 -0.232 0.000 0.988 20 V HN 0.960 nan 8.190 nan 0.000 0.432 21 S N 4.139 119.525 115.700 -0.523 0.000 2.532 21 S HA 0.877 5.346 4.470 -0.001 0.000 0.301 21 S C -1.155 173.008 174.600 -0.728 0.000 1.083 21 S CA -0.560 57.364 58.200 -0.460 0.000 1.025 21 S CB 1.494 64.609 63.200 -0.142 0.000 1.056 21 S HN 0.350 nan 8.310 nan 0.000 0.494 22 F N 0.558 120.420 119.950 -0.147 0.000 2.540 22 F HA 0.498 5.024 4.527 -0.001 0.000 0.317 22 F C 0.377 176.044 175.800 -0.222 0.000 1.104 22 F CA -0.833 57.025 58.000 -0.238 0.000 0.913 22 F CB 1.729 40.519 39.000 -0.350 0.000 1.170 22 F HN 0.702 nan 8.300 nan 0.000 0.450 23 E N 3.808 123.931 120.200 -0.128 0.000 2.229 23 E HA 0.404 4.753 4.350 -0.001 0.000 0.283 23 E C -1.305 174.997 176.600 -0.496 0.000 1.030 23 E CA -0.406 55.856 56.400 -0.231 0.000 0.836 23 E CB 0.805 30.380 29.700 -0.207 0.000 1.068 23 E HN 0.602 nan 8.360 nan 0.000 0.401 24 L N 4.902 125.936 121.223 -0.315 0.000 2.282 24 L HA 0.306 4.645 4.340 -0.001 0.000 0.288 24 L C -0.394 176.354 176.870 -0.203 0.000 1.033 24 L CA -0.860 53.792 54.840 -0.313 0.000 0.807 24 L CB 0.653 42.698 42.059 -0.023 0.000 1.209 24 L HN 0.593 nan 8.230 nan 0.000 0.423 25 F N 2.210 122.171 119.950 0.017 0.000 2.659 25 F HA 0.197 4.723 4.527 -0.002 0.000 0.360 25 F C 1.475 177.300 175.800 0.042 0.000 1.218 25 F CA -0.506 57.503 58.000 0.015 0.000 1.317 25 F CB -0.395 38.597 39.000 -0.013 0.000 1.697 25 F HN 0.602 nan 8.300 nan 0.000 0.637 26 A N 0.503 123.431 122.820 0.181 0.000 2.121 26 A HA -0.179 4.140 4.320 -0.001 0.000 0.218 26 A C 2.069 179.716 177.584 0.105 0.000 1.154 26 A CA 1.537 53.649 52.037 0.125 0.000 0.679 26 A CB -0.493 18.560 19.000 0.088 0.000 0.795 26 A HN 0.540 nan 8.150 nan 0.000 0.458 27 D N -0.768 119.702 120.400 0.118 0.000 2.363 27 D HA -0.085 4.555 4.640 -0.001 0.000 0.220 27 D C 1.308 177.641 176.300 0.056 0.000 0.994 27 D CA 0.799 54.844 54.000 0.074 0.000 0.890 27 D CB -0.017 40.822 40.800 0.065 0.000 0.906 27 D HN 0.339 nan 8.370 nan 0.000 0.530 28 K N 0.066 120.514 120.400 0.081 0.000 2.344 28 K HA 0.140 4.459 4.320 -0.001 0.000 0.200 28 K C 0.769 177.403 176.600 0.056 0.000 1.132 28 K CA 0.567 56.883 56.287 0.050 0.000 0.935 28 K CB 1.583 34.103 32.500 0.033 0.000 1.089 28 K HN 0.174 nan 8.250 nan 0.000 0.496 29 V N 0.586 120.558 119.914 0.097 0.000 2.462 29 V HA 0.259 4.378 4.120 -0.001 0.000 0.257 29 V C -2.252 173.894 176.094 0.087 0.000 0.944 29 V CA -1.415 60.935 62.300 0.084 0.000 0.903 29 V CB 1.250 33.140 31.823 0.112 0.000 1.128 29 V HN -0.133 nan 8.190 nan 0.000 0.486 30 P HA -0.158 nan 4.420 nan 0.000 0.217 30 P C 1.454 178.779 177.300 0.042 0.000 1.150 30 P CA 1.428 64.558 63.100 0.051 0.000 0.832 30 P CB 0.633 32.350 31.700 0.029 0.000 0.787 31 K N -0.492 119.913 120.400 0.009 0.000 2.057 31 K HA -0.061 4.259 4.320 -0.001 0.000 0.206 31 K C 2.013 178.633 176.600 0.034 0.000 1.050 31 K CA 1.685 57.947 56.287 -0.041 0.000 0.935 31 K CB -0.334 32.052 32.500 -0.189 0.000 0.715 31 K HN 0.028 nan 8.250 nan 0.000 0.439 32 T N 0.694 115.302 114.554 0.091 0.000 2.777 32 T HA -0.082 4.267 4.350 -0.001 0.000 0.266 32 T C 1.857 176.514 174.700 -0.070 0.000 1.040 32 T CA 1.191 63.340 62.100 0.081 0.000 1.141 32 T CB -0.221 68.671 68.868 0.040 0.000 0.868 32 T HN 0.343 nan 8.240 nan 0.000 0.444 33 A N 1.685 124.534 122.820 0.048 0.000 1.877 33 A HA -0.132 4.188 4.320 -0.001 0.000 0.216 33 A C 2.227 179.880 177.584 0.114 0.000 1.186 33 A CA 2.019 54.135 52.037 0.131 0.000 0.620 33 A CB -0.664 18.425 19.000 0.148 0.000 0.822 33 A HN 0.472 nan 8.150 nan 0.000 0.443 34 E N 0.765 121.010 120.200 0.075 0.000 2.085 34 E HA -0.238 4.111 4.350 -0.001 0.000 0.194 34 E C 1.778 178.361 176.600 -0.029 0.000 0.994 34 E CA 1.882 58.306 56.400 0.040 0.000 0.801 34 E CB -0.493 29.243 29.700 0.061 0.000 0.743 34 E HN 0.644 nan 8.360 nan 0.000 0.453 35 N N -0.877 117.796 118.700 -0.046 0.000 2.043 35 N HA -0.193 4.546 4.740 -0.001 0.000 0.193 35 N C 1.662 177.140 175.510 -0.052 0.000 1.037 35 N CA 1.664 54.611 53.050 -0.173 0.000 0.851 35 N CB -0.591 37.795 38.487 -0.168 0.000 1.027 35 N HN 0.267 nan 8.380 nan 0.000 0.422 36 F N 1.422 121.320 119.950 -0.086 0.000 2.134 36 F HA -0.036 4.490 4.527 -0.002 0.000 0.299 36 F C 2.603 178.419 175.800 0.026 0.000 1.097 36 F CA 1.372 59.401 58.000 0.047 0.000 1.264 36 F CB -0.370 38.678 39.000 0.081 0.000 1.001 36 F HN 0.025 nan 8.300 nan 0.000 0.479 37 R N 0.337 120.906 120.500 0.116 0.000 2.083 37 R HA -0.198 4.141 4.340 -0.001 0.000 0.237 37 R C 2.303 178.516 176.300 -0.145 0.000 1.137 37 R CA 1.578 57.678 56.100 -0.000 0.000 0.951 37 R CB -0.761 29.562 30.300 0.038 0.000 0.851 37 R HN 0.381 nan 8.270 nan 0.000 0.434 38 A N 0.919 123.625 122.820 -0.191 0.000 1.930 38 A HA -0.082 4.238 4.320 -0.001 0.000 0.217 38 A C 2.223 179.561 177.584 -0.410 0.000 1.175 38 A CA 1.030 52.898 52.037 -0.281 0.000 0.627 38 A CB -0.412 18.405 19.000 -0.304 0.000 0.815 38 A HN 0.345 nan 8.150 nan 0.000 0.443 39 L N -0.378 120.546 121.223 -0.498 0.000 2.275 39 L HA -0.101 4.238 4.340 -0.001 0.000 0.215 39 L C 2.578 179.023 176.870 -0.709 0.000 1.119 39 L CA 1.104 55.477 54.840 -0.778 0.000 0.790 39 L CB -0.264 41.108 42.059 -1.145 0.000 0.919 39 L HN 0.278 nan 8.230 nan 0.000 0.443 40 S N -0.864 114.574 115.700 -0.437 0.000 2.414 40 S HA -0.119 4.350 4.470 -0.001 0.000 0.227 40 S C 2.097 176.559 174.600 -0.230 0.000 1.022 40 S CA 1.594 59.669 58.200 -0.209 0.000 0.958 40 S CB -0.161 62.940 63.200 -0.165 0.000 0.797 40 S HN 0.633 nan 8.310 nan 0.000 0.493 41 T N -1.588 112.821 114.554 -0.241 0.000 3.035 41 T HA 0.315 4.664 4.350 -0.001 0.000 0.259 41 T C 1.645 176.210 174.700 -0.226 0.000 1.078 41 T CA 1.036 63.017 62.100 -0.198 0.000 1.132 41 T CB -0.238 68.538 68.868 -0.153 0.000 0.900 41 T HN 0.539 nan 8.240 nan 0.000 0.480 42 G N 2.318 110.926 108.800 -0.320 0.000 2.162 42 G HA2 -0.348 3.612 3.960 -0.001 0.000 0.260 42 G HA3 -0.348 3.612 3.960 -0.001 0.000 0.260 42 G C 0.701 175.392 174.900 -0.348 0.000 0.976 42 G CA 0.635 45.520 45.100 -0.359 0.000 0.655 42 G HN 0.788 nan 8.290 nan 0.000 0.533 43 E N -0.124 119.888 120.200 -0.312 0.000 2.267 43 E HA -0.118 4.231 4.350 -0.001 0.000 0.197 43 E C 1.763 178.176 176.600 -0.311 0.000 0.998 43 E CA 1.073 57.319 56.400 -0.256 0.000 0.830 43 E CB -0.130 29.449 29.700 -0.202 0.000 0.751 43 E HN 0.342 nan 8.360 nan 0.000 0.491 44 K N -0.087 120.014 120.400 -0.499 0.000 2.426 44 K HA 0.088 4.407 4.320 -0.001 0.000 0.193 44 K C 1.311 177.569 176.600 -0.569 0.000 1.028 44 K CA 0.798 56.727 56.287 -0.597 0.000 1.047 44 K CB 0.824 32.776 32.500 -0.913 0.000 0.821 44 K HN 0.413 nan 8.250 nan 0.000 0.513 45 G N 1.265 109.776 108.800 -0.482 0.000 2.184 45 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.206 45 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.206 45 G C -0.035 174.815 174.900 -0.084 0.000 0.995 45 G CA 0.076 45.056 45.100 -0.200 0.000 0.651 45 G HN 0.292 nan 8.290 nan 0.000 0.511 46 F N -2.182 117.635 119.950 -0.221 0.000 2.713 46 F HA 0.857 5.384 4.527 -0.000 0.000 0.311 46 F C 0.422 175.837 175.800 -0.641 0.000 1.141 46 F CA -0.608 57.192 58.000 -0.334 0.000 0.939 46 F CB 0.989 39.877 39.000 -0.185 0.000 1.325 46 F HN 1.226 nan 8.300 nan 0.000 0.453 47 G N 0.050 108.336 108.800 -0.856 0.000 2.368 47 G HA2 0.138 4.097 3.960 -0.001 0.000 0.269 47 G HA3 0.138 4.097 3.960 -0.001 0.000 0.269 47 G C -1.279 173.095 174.900 -0.877 0.000 1.291 47 G CA -0.484 43.902 45.100 -1.190 0.000 0.903 47 G HN 0.636 nan 8.290 nan 0.000 0.483 48 Y N 0.733 120.767 120.300 -0.443 0.000 2.509 48 Y HA 0.215 4.765 4.550 -0.002 0.000 0.293 48 Y C 1.917 177.684 175.900 -0.222 0.000 1.133 48 Y CA 0.682 58.627 58.100 -0.258 0.000 1.283 48 Y CB -0.053 38.224 38.460 -0.305 0.000 1.001 48 Y HN 0.387 nan 8.280 nan 0.000 0.555 49 K N 0.418 120.766 120.400 -0.087 0.000 2.436 49 K HA 0.254 4.573 4.320 -0.001 0.000 0.282 49 K C 1.153 177.746 176.600 -0.012 0.000 1.044 49 K CA 1.059 57.307 56.287 -0.066 0.000 1.028 49 K CB -0.250 32.202 32.500 -0.079 0.000 0.919 49 K HN 0.467 nan 8.250 nan 0.000 0.474 50 G N 2.350 111.153 108.800 0.005 0.000 2.217 50 G HA2 -0.321 3.639 3.960 -0.001 0.000 0.246 50 G HA3 -0.321 3.639 3.960 -0.001 0.000 0.246 50 G C 0.099 175.041 174.900 0.069 0.000 0.990 50 G CA 0.321 45.441 45.100 0.033 0.000 0.627 50 G HN 0.864 nan 8.290 nan 0.000 0.522 51 S N -0.335 115.427 115.700 0.103 0.000 2.634 51 S HA 0.675 5.144 4.470 -0.001 0.000 0.261 51 S C 0.807 175.463 174.600 0.093 0.000 1.271 51 S CA 0.185 58.488 58.200 0.173 0.000 0.985 51 S CB 1.635 64.981 63.200 0.244 0.000 0.968 51 S HN 1.873 nan 8.310 nan 0.000 0.568 52 C N -0.733 118.635 119.300 0.113 0.000 2.771 52 C HA 0.832 5.291 4.460 -0.001 0.000 0.333 52 C C -0.744 174.262 174.990 0.026 0.000 1.267 52 C CA -1.308 57.780 59.018 0.118 0.000 1.721 52 C CB -0.194 27.628 27.740 0.138 0.000 2.222 52 C HN 0.725 nan 8.230 nan 0.000 0.485 53 F N 2.487 122.459 119.950 0.037 0.000 2.377 53 F HA 0.321 4.847 4.527 -0.002 0.000 0.360 53 F C 2.034 177.815 175.800 -0.032 0.000 1.147 53 F CA -0.203 57.777 58.000 -0.034 0.000 1.170 53 F CB 0.123 39.111 39.000 -0.020 0.000 1.339 53 F HN 0.792 nan 8.300 nan 0.000 0.552 54 H N 1.753 120.869 119.070 0.077 0.000 2.547 54 H HA 0.133 4.689 4.556 -0.001 0.000 0.272 54 H C 0.370 175.744 175.328 0.077 0.000 0.989 54 H CA 0.267 56.356 56.048 0.069 0.000 1.214 54 H CB 0.376 30.157 29.762 0.031 0.000 1.389 54 H HN 0.470 nan 8.280 nan 0.000 0.577 55 R N 0.816 121.139 120.500 -0.294 0.000 2.569 55 R HA 0.462 4.801 4.340 -0.001 0.000 0.293 55 R C -1.827 174.430 176.300 -0.071 0.000 1.186 55 R CA -0.351 55.654 56.100 -0.158 0.000 0.956 55 R CB 1.032 31.187 30.300 -0.241 0.000 1.196 55 R HN 0.112 nan 8.270 nan 0.000 0.444 56 I N 6.193 126.776 120.570 0.021 0.000 2.447 56 I HA 0.406 4.575 4.170 -0.001 0.000 0.287 56 I C -0.490 175.667 176.117 0.067 0.000 1.023 56 I CA -0.777 60.549 61.300 0.043 0.000 1.083 56 I CB 2.186 40.229 38.000 0.071 0.000 1.245 56 I HN 0.494 nan 8.210 nan 0.000 0.434 57 I N 7.942 128.561 120.570 0.080 0.000 2.420 57 I HA 0.333 4.503 4.170 -0.001 0.000 0.282 57 I C -2.395 173.818 176.117 0.160 0.000 1.019 57 I CA -2.025 59.366 61.300 0.152 0.000 1.130 57 I CB 1.699 39.876 38.000 0.295 0.000 1.262 57 I HN 0.183 nan 8.210 nan 0.000 0.454 58 P HA 0.049 nan 4.420 nan 0.000 0.264 58 P C 0.935 178.316 177.300 0.134 0.000 1.183 58 P CA 0.772 63.929 63.100 0.095 0.000 0.763 58 P CB 0.631 32.364 31.700 0.055 0.000 0.807 59 G N 1.408 110.290 108.800 0.136 0.000 2.179 59 G HA2 -0.335 3.624 3.960 -0.001 0.000 0.260 59 G HA3 -0.335 3.624 3.960 -0.001 0.000 0.260 59 G C 0.292 175.364 174.900 0.287 0.000 0.977 59 G CA 0.279 45.478 45.100 0.164 0.000 0.641 59 G HN 0.517 nan 8.290 nan 0.000 0.533 60 F N 0.551 120.564 119.950 0.105 0.000 2.199 60 F HA 0.751 5.278 4.527 -0.001 0.000 0.244 60 F C 0.491 176.373 175.800 0.136 0.000 1.027 60 F CA 1.467 59.552 58.000 0.142 0.000 1.207 60 F CB 0.186 39.264 39.000 0.131 0.000 1.500 60 F HN 0.535 nan 8.300 nan 0.000 0.622 61 M N -0.284 119.186 119.600 -0.216 0.000 2.895 61 M HA 0.482 4.962 4.480 -0.001 0.000 0.271 61 M C -2.003 174.227 176.300 -0.118 0.000 1.174 61 M CA -1.139 54.011 55.300 -0.250 0.000 0.816 61 M CB 1.630 33.932 32.600 -0.496 0.000 1.647 61 M HN -0.026 nan 8.290 nan 0.000 0.506 62 C N 1.499 120.815 119.300 0.027 0.000 2.298 62 C HA 0.767 5.226 4.460 -0.001 0.000 0.323 62 C C -0.494 174.653 174.990 0.261 0.000 1.284 62 C CA -0.357 58.733 59.018 0.120 0.000 1.577 62 C CB 0.858 28.622 27.740 0.041 0.000 2.249 62 C HN 0.855 nan 8.230 nan 0.000 0.497 63 Q N 1.958 121.824 119.800 0.109 0.000 2.293 63 Q HA 0.655 4.995 4.340 -0.001 0.000 0.261 63 Q C -0.009 175.731 176.000 -0.433 0.000 0.960 63 Q CA -0.027 55.693 55.803 -0.140 0.000 0.882 63 Q CB 1.547 30.124 28.738 -0.269 0.000 1.275 63 Q HN 0.987 nan 8.270 nan 0.000 0.445 64 G N 0.323 108.549 108.800 -0.957 0.000 2.911 64 G HA2 0.606 4.566 3.960 -0.001 0.000 0.299 64 G HA3 0.606 4.566 3.960 -0.001 0.000 0.299 64 G C 0.152 174.453 174.900 -0.999 0.000 1.283 64 G CA -0.205 44.165 45.100 -1.216 0.000 0.805 64 G HN 1.052 nan 8.290 nan 0.000 0.548 65 G N -0.789 107.673 108.800 -0.563 0.000 2.195 65 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.224 65 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.224 65 G C 0.170 175.234 174.900 0.273 0.000 0.990 65 G CA 0.654 45.818 45.100 0.108 0.000 0.639 65 G HN 0.919 nan 8.290 nan 0.000 0.514 66 D N 1.045 121.473 120.400 0.048 0.000 2.483 66 D HA 0.437 5.076 4.640 -0.001 0.000 0.220 66 D C 1.428 177.627 176.300 -0.169 0.000 1.173 66 D CA -0.812 53.107 54.000 -0.135 0.000 0.964 66 D CB -0.762 39.886 40.800 -0.254 0.000 1.046 66 D HN 0.378 nan 8.370 nan 0.000 0.517 67 F N 0.733 120.640 119.950 -0.072 0.000 2.765 67 F HA 0.162 4.688 4.527 -0.001 0.000 0.302 67 F C 1.700 177.332 175.800 -0.281 0.000 1.111 67 F CA 0.277 58.224 58.000 -0.088 0.000 1.359 67 F CB -0.404 38.637 39.000 0.069 0.000 1.097 67 F HN 0.148 nan 8.300 nan 0.000 0.577 68 T N -2.816 111.336 114.554 -0.671 0.000 3.023 68 T HA 0.280 4.629 4.350 -0.001 0.000 0.249 68 T C 1.665 176.054 174.700 -0.519 0.000 1.050 68 T CA 0.213 62.023 62.100 -0.484 0.000 1.088 68 T CB 0.014 68.614 68.868 -0.447 0.000 0.946 68 T HN 0.289 nan 8.240 nan 0.000 0.480 69 R N -0.650 119.458 120.500 -0.652 0.000 2.556 69 R HA 0.297 4.637 4.340 -0.001 0.000 0.276 69 R C -0.076 176.048 176.300 -0.293 0.000 0.931 69 R CA 0.002 55.872 56.100 -0.384 0.000 1.061 69 R CB 0.262 30.416 30.300 -0.243 0.000 1.432 69 R HN 0.419 nan 8.270 nan 0.000 0.547 70 H N -0.146 118.846 119.070 -0.130 0.000 2.861 70 H HA -0.163 4.392 4.556 -0.001 0.000 0.289 70 H C -0.360 174.862 175.328 -0.176 0.000 1.176 70 H CA 1.287 57.274 56.048 -0.101 0.000 1.146 70 H CB -1.759 27.989 29.762 -0.024 0.000 1.330 70 H HN 0.487 nan 8.280 nan 0.000 0.379 71 N N -1.714 116.796 118.700 -0.317 0.000 1.986 71 N HA 0.210 4.949 4.740 -0.001 0.000 0.227 71 N C 1.415 176.534 175.510 -0.650 0.000 1.387 71 N CA 0.877 53.708 53.050 -0.364 0.000 0.810 71 N CB 0.662 39.075 38.487 -0.124 0.000 1.140 71 N HN 0.399 nan 8.380 nan 0.000 0.504 72 G N -0.120 108.198 108.800 -0.804 0.000 2.184 72 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.206 72 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.206 72 G C 0.832 175.613 174.900 -0.198 0.000 0.995 72 G CA 0.638 45.457 45.100 -0.468 0.000 0.651 72 G HN 0.698 nan 8.290 nan 0.000 0.511 73 T N -1.527 112.906 114.554 -0.202 0.000 3.060 73 T HA 0.561 4.910 4.350 -0.001 0.000 0.249 73 T C 1.353 175.962 174.700 -0.153 0.000 1.079 73 T CA 1.338 63.358 62.100 -0.134 0.000 1.013 73 T CB 0.994 69.797 68.868 -0.108 0.000 0.975 73 T HN 1.350 nan 8.240 nan 0.000 0.518 74 G N -0.362 108.308 108.800 -0.217 0.000 3.217 74 G HA2 0.655 4.615 3.960 -0.001 0.000 0.213 74 G HA3 0.655 4.615 3.960 -0.001 0.000 0.213 74 G C 0.107 174.823 174.900 -0.307 0.000 1.294 74 G CA -0.507 44.434 45.100 -0.265 0.000 0.987 74 G HN 1.070 nan 8.290 nan 0.000 0.584 75 G N -1.105 107.398 108.800 -0.495 0.000 2.690 75 G HA2 0.418 4.377 3.960 -0.001 0.000 0.686 75 G HA3 0.418 4.377 3.960 -0.001 0.000 0.686 75 G C -0.595 174.063 174.900 -0.404 0.000 1.277 75 G CA 0.108 44.811 45.100 -0.661 0.000 0.799 75 G HN 1.354 nan 8.290 nan 0.000 0.613 76 K N -1.230 118.972 120.400 -0.329 0.000 2.536 76 K HA 0.825 5.144 4.320 -0.001 0.000 0.269 76 K C 0.094 176.798 176.600 0.172 0.000 0.965 76 K CA -0.375 55.877 56.287 -0.058 0.000 0.860 76 K CB 1.749 34.155 32.500 -0.157 0.000 1.423 76 K HN 1.510 nan 8.250 nan 0.000 0.438 77 S N 0.324 116.141 115.700 0.195 0.000 2.693 77 S HA 0.274 4.743 4.470 -0.001 0.000 0.276 77 S C 1.332 175.971 174.600 0.065 0.000 1.192 77 S CA -0.818 57.494 58.200 0.186 0.000 0.994 77 S CB 0.278 63.674 63.200 0.327 0.000 1.012 77 S HN 0.808 nan 8.310 nan 0.000 0.550 78 I N -1.836 118.601 120.570 -0.221 0.000 3.176 78 I HA 0.058 4.228 4.170 -0.001 0.000 0.275 78 I C 0.651 176.546 176.117 -0.371 0.000 1.298 78 I CA 0.779 61.898 61.300 -0.302 0.000 1.445 78 I CB -0.571 37.091 38.000 -0.564 0.000 1.075 78 I HN 0.599 nan 8.210 nan 0.000 0.482 79 Y N 2.025 122.301 120.300 -0.041 0.000 2.449 79 Y HA 0.608 5.157 4.550 -0.001 0.000 0.254 79 Y C 1.350 177.264 175.900 0.023 0.000 1.140 79 Y CA -0.146 57.924 58.100 -0.051 0.000 1.272 79 Y CB 0.074 38.438 38.460 -0.161 0.000 1.114 79 Y HN 0.350 nan 8.280 nan 0.000 0.525 80 G N 0.489 109.380 108.800 0.152 0.000 2.334 80 G HA2 -0.114 3.845 3.960 -0.001 0.000 0.315 80 G HA3 -0.114 3.845 3.960 -0.001 0.000 0.315 80 G C 0.345 175.314 174.900 0.115 0.000 1.284 80 G CA -0.251 44.917 45.100 0.114 0.000 0.985 80 G HN 0.192 nan 8.290 nan 0.000 0.504 81 E N -0.105 120.137 120.200 0.070 0.000 2.160 81 E HA -0.037 4.312 4.350 -0.001 0.000 0.195 81 E C 0.929 177.588 176.600 0.099 0.000 0.991 81 E CA 1.511 57.939 56.400 0.046 0.000 0.810 81 E CB -0.205 29.500 29.700 0.009 0.000 0.742 81 E HN 0.774 nan 8.360 nan 0.000 0.466 82 K N -0.156 120.337 120.400 0.156 0.000 2.575 82 K HA 0.454 4.774 4.320 -0.001 0.000 0.279 82 K C -1.279 175.506 176.600 0.308 0.000 0.969 82 K CA -1.015 55.382 56.287 0.184 0.000 0.868 82 K CB 1.499 34.039 32.500 0.066 0.000 1.457 82 K HN 0.066 nan 8.250 nan 0.000 0.426 83 F N -1.239 118.756 119.950 0.076 0.000 2.629 83 F HA 0.514 5.041 4.527 -0.001 0.000 0.316 83 F C -0.488 175.317 175.800 0.008 0.000 1.081 83 F CA -1.146 56.878 58.000 0.040 0.000 0.954 83 F CB 0.962 39.992 39.000 0.050 0.000 1.337 83 F HN 0.612 nan 8.300 nan 0.000 0.474 84 E N 0.441 120.659 120.200 0.030 0.000 2.392 84 E HA 0.070 4.419 4.350 -0.001 0.000 0.259 84 E C -1.027 175.466 176.600 -0.178 0.000 1.108 84 E CA -0.288 56.068 56.400 -0.073 0.000 0.916 84 E CB 0.316 30.011 29.700 -0.009 0.000 0.989 84 E HN 0.604 nan 8.360 nan 0.000 0.432 85 D N 2.438 122.732 120.400 -0.177 0.000 2.363 85 D HA -0.038 4.601 4.640 -0.001 0.000 0.263 85 D C 0.802 176.934 176.300 -0.280 0.000 1.258 85 D CA 0.247 54.083 54.000 -0.273 0.000 0.907 85 D CB 0.789 41.434 40.800 -0.259 0.000 1.107 85 D HN 0.623 nan 8.370 nan 0.000 0.495 86 E N 2.592 122.658 120.200 -0.224 0.000 2.031 86 E HA -0.219 4.130 4.350 -0.001 0.000 0.193 86 E C 0.188 176.659 176.600 -0.214 0.000 0.994 86 E CA 1.135 57.452 56.400 -0.139 0.000 0.800 86 E CB 0.315 29.987 29.700 -0.046 0.000 0.752 86 E HN 0.665 nan 8.360 nan 0.000 0.447 87 N N -3.118 115.369 118.700 -0.355 0.000 3.227 87 N HA 0.102 4.841 4.740 -0.001 0.000 0.241 87 N C -1.395 173.774 175.510 -0.568 0.000 1.480 87 N CA -0.653 52.173 53.050 -0.373 0.000 0.886 87 N CB 0.010 38.421 38.487 -0.126 0.000 1.406 87 N HN -0.071 nan 8.380 nan 0.000 0.514 88 F N 0.013 119.985 119.950 0.036 0.000 2.881 88 F HA 0.537 5.063 4.527 -0.001 0.000 0.343 88 F C 1.136 176.950 175.800 0.023 0.000 1.233 88 F CA -0.723 57.302 58.000 0.041 0.000 1.262 88 F CB -0.301 38.730 39.000 0.051 0.000 0.980 88 F HN 0.432 nan 8.300 nan 0.000 0.506 89 I N -0.146 120.486 120.570 0.103 0.000 2.163 89 I HA -0.235 3.934 4.170 -0.001 0.000 0.243 89 I C 0.928 177.067 176.117 0.037 0.000 1.085 89 I CA 1.339 62.672 61.300 0.056 0.000 1.347 89 I CB -0.137 37.869 38.000 0.010 0.000 1.044 89 I HN 0.010 nan 8.210 nan 0.000 0.408 90 L N 1.354 122.591 121.223 0.023 0.000 2.375 90 L HA 0.274 4.614 4.340 -0.001 0.000 0.271 90 L C 0.003 176.862 176.870 -0.019 0.000 1.107 90 L CA -0.492 54.328 54.840 -0.033 0.000 0.806 90 L CB 0.621 42.637 42.059 -0.071 0.000 1.146 90 L HN -0.008 nan 8.230 nan 0.000 0.447 91 K N 0.411 120.781 120.400 -0.050 0.000 2.238 91 K HA 0.391 4.710 4.320 -0.001 0.000 0.239 91 K C -0.794 175.739 176.600 -0.112 0.000 0.987 91 K CA -0.952 55.320 56.287 -0.024 0.000 0.857 91 K CB 1.046 33.566 32.500 0.033 0.000 1.154 91 K HN 0.391 nan 8.250 nan 0.000 0.439 92 H N 0.796 119.871 119.070 0.009 0.000 3.118 92 H HA 0.066 4.621 4.556 -0.001 0.000 0.266 92 H C 0.864 176.182 175.328 -0.017 0.000 1.465 92 H CA 0.084 56.122 56.048 -0.018 0.000 1.460 92 H CB -0.103 29.628 29.762 -0.051 0.000 1.661 92 H HN 0.597 nan 8.280 nan 0.000 0.516 93 T N -0.642 113.942 114.554 0.050 0.000 3.054 93 T HA 0.329 4.678 4.350 -0.001 0.000 0.259 93 T C 1.175 175.905 174.700 0.049 0.000 1.092 93 T CA 0.350 62.473 62.100 0.039 0.000 1.121 93 T CB 0.483 69.356 68.868 0.009 0.000 0.912 93 T HN 0.642 nan 8.240 nan 0.000 0.489 94 G N 1.041 109.874 108.800 0.056 0.000 2.336 94 G HA2 0.436 4.396 3.960 -0.001 0.000 0.286 94 G HA3 0.436 4.396 3.960 -0.001 0.000 0.286 94 G C -3.280 171.656 174.900 0.060 0.000 1.269 94 G CA -1.111 44.026 45.100 0.062 0.000 0.873 94 G HN 0.014 nan 8.290 nan 0.000 0.494 95 P HA 0.344 nan 4.420 nan 0.000 0.265 95 P C 1.027 178.348 177.300 0.035 0.000 1.187 95 P CA 2.165 65.297 63.100 0.054 0.000 0.766 95 P CB 0.870 32.599 31.700 0.048 0.000 0.820 96 G N 2.314 111.133 108.800 0.032 0.000 2.241 96 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.244 96 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.244 96 G C 0.267 175.156 174.900 -0.018 0.000 0.998 96 G CA -0.503 44.606 45.100 0.016 0.000 0.621 96 G HN 0.475 nan 8.290 nan 0.000 0.519 97 I N 1.318 121.867 120.570 -0.036 0.000 2.683 97 I HA 0.248 4.417 4.170 -0.001 0.000 0.286 97 I C 0.532 176.484 176.117 -0.275 0.000 1.175 97 I CA -0.141 61.087 61.300 -0.121 0.000 1.429 97 I CB 0.929 38.878 38.000 -0.084 0.000 1.371 97 I HN 0.213 nan 8.210 nan 0.000 0.569 98 L N 7.130 128.061 121.223 -0.486 0.000 2.296 98 L HA 0.476 4.815 4.340 -0.001 0.000 0.286 98 L C -0.159 176.089 176.870 -1.037 0.000 1.023 98 L CA 0.422 54.767 54.840 -0.826 0.000 0.812 98 L CB 1.429 42.780 42.059 -1.181 0.000 1.223 98 L HN 0.635 nan 8.230 nan 0.000 0.421 99 S N 4.921 120.098 115.700 -0.872 0.000 2.564 99 S HA 0.691 5.160 4.470 -0.001 0.000 0.274 99 S C -0.865 173.749 174.600 0.023 0.000 1.124 99 S CA -0.836 57.068 58.200 -0.493 0.000 0.869 99 S CB 1.132 63.911 63.200 -0.702 0.000 1.105 99 S HN 0.540 nan 8.310 nan 0.000 0.472 100 M N 3.207 123.090 119.600 0.473 0.000 2.185 100 M HA 0.409 4.889 4.480 -0.001 0.000 0.357 100 M C 0.518 177.243 176.300 0.708 0.000 1.260 100 M CA -0.331 55.289 55.300 0.533 0.000 1.124 100 M CB 0.385 33.172 32.600 0.311 0.000 1.600 100 M HN 0.799 nan 8.290 nan 0.000 0.467 101 A N 4.640 127.832 122.820 0.621 0.000 2.351 101 A HA 0.609 4.929 4.320 -0.001 0.000 0.257 101 A C 0.151 177.958 177.584 0.372 0.000 1.087 101 A CA -0.344 52.002 52.037 0.514 0.000 0.798 101 A CB 0.214 19.412 19.000 0.330 0.000 1.033 101 A HN 0.966 nan 8.150 nan 0.000 0.488 102 N N -1.674 117.224 118.700 0.329 0.000 3.243 102 N HA 0.603 5.342 4.740 -0.001 0.000 0.280 102 N C -0.805 174.777 175.510 0.121 0.000 1.545 102 N CA -0.085 53.060 53.050 0.159 0.000 0.854 102 N CB 1.239 39.763 38.487 0.062 0.000 1.612 102 N HN 0.727 nan 8.380 nan 0.000 0.577 103 A N -0.865 121.990 122.820 0.058 0.000 2.855 103 A HA 0.803 5.122 4.320 -0.001 0.000 0.301 103 A C 0.644 178.242 177.584 0.023 0.000 1.076 103 A CA 0.167 52.231 52.037 0.045 0.000 1.004 103 A CB -1.267 17.750 19.000 0.029 0.000 1.152 103 A HN 1.677 nan 8.150 nan 0.000 0.531 104 G N -0.068 108.738 108.800 0.011 0.000 2.462 104 G HA2 0.113 4.072 3.960 -0.001 0.000 0.685 104 G HA3 0.113 4.072 3.960 -0.001 0.000 0.685 104 G C -3.407 171.483 174.900 -0.016 0.000 1.295 104 G CA -0.862 44.235 45.100 -0.005 0.000 0.941 104 G HN 0.129 nan 8.290 nan 0.000 0.554 105 P HA 0.189 nan 4.420 nan 0.000 0.262 105 P C 0.140 177.441 177.300 0.002 0.000 1.182 105 P CA 0.596 63.708 63.100 0.020 0.000 0.761 105 P CB 0.126 31.844 31.700 0.030 0.000 0.795 106 N N 0.704 119.396 118.700 -0.013 0.000 2.738 106 N HA -0.129 4.610 4.740 -0.001 0.000 0.249 106 N C -0.068 175.400 175.510 -0.069 0.000 1.047 106 N CA 1.514 54.530 53.050 -0.056 0.000 0.707 106 N CB -1.990 36.484 38.487 -0.022 0.000 0.937 106 N HN 0.579 nan 8.380 nan 0.000 0.545 107 T N -4.334 110.166 114.554 -0.090 0.000 3.337 107 T HA 0.127 4.476 4.350 -0.001 0.000 0.299 107 T C 0.243 174.882 174.700 -0.103 0.000 0.998 107 T CA -0.583 61.477 62.100 -0.066 0.000 0.948 107 T CB 0.400 69.255 68.868 -0.021 0.000 1.170 107 T HN 0.075 nan 8.240 nan 0.000 0.508 108 N N 1.728 120.263 118.700 -0.275 0.000 2.412 108 N HA 0.281 5.020 4.740 -0.001 0.000 0.258 108 N C 0.830 176.253 175.510 -0.145 0.000 1.236 108 N CA 0.747 53.570 53.050 -0.378 0.000 0.882 108 N CB 1.461 39.330 38.487 -1.030 0.000 1.066 108 N HN 0.575 nan 8.380 nan 0.000 0.465 109 G N 0.499 109.356 108.800 0.094 0.000 2.667 109 G HA2 0.065 4.025 3.960 -0.001 0.000 0.209 109 G HA3 0.065 4.025 3.960 -0.001 0.000 0.209 109 G C 0.581 175.698 174.900 0.362 0.000 1.963 109 G CA 0.139 45.378 45.100 0.233 0.000 0.728 109 G HN 0.549 nan 8.290 nan 0.000 0.807 110 S N -0.979 114.914 115.700 0.322 0.000 2.728 110 S HA 0.308 4.777 4.470 -0.001 0.000 0.257 110 S C 0.453 175.427 174.600 0.623 0.000 1.060 110 S CA -0.187 58.320 58.200 0.511 0.000 1.126 110 S CB 0.332 63.867 63.200 0.558 0.000 1.099 110 S HN 0.361 nan 8.310 nan 0.000 0.617 111 Q N 1.229 121.260 119.800 0.385 0.000 2.327 111 Q HA 0.589 4.928 4.340 -0.001 0.000 0.254 111 Q C -0.842 175.406 176.000 0.414 0.000 0.952 111 Q CA -0.290 55.685 55.803 0.287 0.000 0.884 111 Q CB 0.812 29.649 28.738 0.165 0.000 1.224 111 Q HN 0.648 nan 8.270 nan 0.000 0.422 112 F N -0.053 120.075 119.950 0.297 0.000 2.664 112 F HA 0.790 5.317 4.527 -0.000 0.000 0.317 112 F C -1.389 174.609 175.800 0.330 0.000 1.108 112 F CA -1.645 56.552 58.000 0.329 0.000 0.957 112 F CB 1.108 40.311 39.000 0.339 0.000 1.365 112 F HN 0.405 nan 8.300 nan 0.000 0.475 113 F N -0.064 120.065 119.950 0.299 0.000 2.601 113 F HA 0.826 5.353 4.527 -0.001 0.000 0.309 113 F C -1.824 174.090 175.800 0.191 0.000 1.089 113 F CA -2.002 56.082 58.000 0.141 0.000 0.940 113 F CB 1.381 40.337 39.000 -0.073 0.000 1.273 113 F HN 0.468 nan 8.300 nan 0.000 0.450 114 I N 3.060 123.804 120.570 0.289 0.000 2.330 114 I HA 0.350 4.519 4.170 -0.001 0.000 0.289 114 I C -0.499 175.701 176.117 0.137 0.000 1.001 114 I CA -0.654 60.738 61.300 0.152 0.000 1.193 114 I CB 1.131 39.303 38.000 0.287 0.000 1.345 114 I HN 0.690 nan 8.210 nan 0.000 0.461 115 C N 3.715 123.066 119.300 0.085 0.000 2.644 115 C HA 0.240 4.699 4.460 -0.001 0.000 0.417 115 C C 1.711 176.757 174.990 0.093 0.000 1.304 115 C CA -0.283 58.807 59.018 0.119 0.000 2.035 115 C CB 0.172 27.995 27.740 0.137 0.000 2.673 115 C HN 0.875 nan 8.230 nan 0.000 0.602 116 T N -1.668 112.950 114.554 0.107 0.000 3.132 116 T HA 0.558 4.907 4.350 -0.001 0.000 0.274 116 T C -0.011 174.764 174.700 0.124 0.000 1.011 116 T CA 0.330 62.489 62.100 0.098 0.000 0.899 116 T CB 0.073 68.993 68.868 0.086 0.000 1.089 116 T HN 1.068 nan 8.240 nan 0.000 0.543 117 A N 0.872 123.785 122.820 0.155 0.000 2.588 117 A HA 0.713 5.032 4.320 -0.001 0.000 0.290 117 A C -1.186 176.484 177.584 0.142 0.000 1.136 117 A CA -1.147 50.988 52.037 0.163 0.000 0.681 117 A CB 1.150 20.289 19.000 0.231 0.000 1.282 117 A HN 0.227 nan 8.150 nan 0.000 0.421 118 K N 0.910 121.386 120.400 0.127 0.000 2.383 118 K HA 0.349 4.668 4.320 -0.001 0.000 0.286 118 K C -0.170 176.441 176.600 0.019 0.000 1.051 118 K CA 0.773 57.113 56.287 0.089 0.000 0.974 118 K CB 0.238 32.796 32.500 0.096 0.000 0.968 118 K HN 0.732 nan 8.250 nan 0.000 0.475 119 T N 0.725 115.171 114.554 -0.179 0.000 3.427 119 T HA 0.131 4.480 4.350 -0.001 0.000 0.306 119 T C 0.746 174.946 174.700 -0.833 0.000 1.733 119 T CA -0.716 60.841 62.100 -0.906 0.000 1.599 119 T CB 0.704 69.071 68.868 -0.834 0.000 0.964 119 T HN 0.766 nan 8.240 nan 0.000 0.701 120 E N 0.942 120.958 120.200 -0.308 0.000 2.153 120 E HA -0.152 4.197 4.350 -0.001 0.000 0.194 120 E C 1.270 177.845 176.600 -0.042 0.000 0.988 120 E CA 1.581 57.949 56.400 -0.053 0.000 0.811 120 E CB -0.105 29.658 29.700 0.105 0.000 0.746 120 E HN 0.980 nan 8.360 nan 0.000 0.466 121 W N -0.060 121.237 121.300 -0.005 0.000 2.538 121 W HA -0.005 4.654 4.660 -0.001 0.000 0.254 121 W C 1.059 177.565 176.519 -0.022 0.000 1.249 121 W CA 0.231 57.563 57.345 -0.022 0.000 1.253 121 W CB -0.336 29.094 29.460 -0.050 0.000 1.130 121 W HN -0.041 nan 8.180 nan 0.000 0.618 122 L N 0.861 121.807 121.223 -0.462 0.000 2.585 122 L HA 0.128 4.467 4.340 -0.001 0.000 0.226 122 L C 0.347 177.202 176.870 -0.025 0.000 1.113 122 L CA -0.207 54.451 54.840 -0.303 0.000 0.876 122 L CB -0.717 40.905 42.059 -0.728 0.000 1.072 122 L HN -0.245 nan 8.230 nan 0.000 0.468 123 D N 1.327 121.756 120.400 0.049 0.000 2.493 123 D HA 0.205 4.845 4.640 -0.001 0.000 0.240 123 D C 1.307 177.597 176.300 -0.018 0.000 1.142 123 D CA 1.440 55.548 54.000 0.181 0.000 0.872 123 D CB 1.054 41.935 40.800 0.135 0.000 1.173 123 D HN 0.282 nan 8.370 nan 0.000 0.467 124 G N 2.129 110.823 108.800 -0.177 0.000 2.179 124 G HA2 -0.378 3.581 3.960 -0.001 0.000 0.260 124 G HA3 -0.378 3.581 3.960 -0.001 0.000 0.260 124 G C 1.193 175.330 174.900 -1.271 0.000 0.977 124 G CA 0.690 45.319 45.100 -0.784 0.000 0.641 124 G HN 0.499 nan 8.290 nan 0.000 0.533 125 K N -0.508 119.557 120.400 -0.559 0.000 2.436 125 K HA 0.281 4.600 4.320 -0.001 0.000 0.198 125 K C 0.526 177.034 176.600 -0.154 0.000 1.174 125 K CA 0.250 56.328 56.287 -0.349 0.000 0.951 125 K CB 0.452 32.878 32.500 -0.124 0.000 1.040 125 K HN 0.556 nan 8.250 nan 0.000 0.536 126 H N -0.024 119.264 119.070 0.364 0.000 2.589 126 H HA 0.291 4.846 4.556 -0.001 0.000 0.351 126 H C -0.964 174.734 175.328 0.617 0.000 1.074 126 H CA -0.904 55.472 56.048 0.547 0.000 1.203 126 H CB 1.973 32.088 29.762 0.589 0.000 1.558 126 H HN -0.280 nan 8.280 nan 0.000 0.522 127 V N 4.533 124.761 119.914 0.523 0.000 2.415 127 V HA -0.006 4.113 4.120 -0.001 0.000 0.267 127 V C 0.632 176.899 176.094 0.288 0.000 1.042 127 V CA -0.374 62.099 62.300 0.288 0.000 1.000 127 V CB 0.559 32.413 31.823 0.051 0.000 1.015 127 V HN 0.422 nan 8.190 nan 0.000 0.478 128 V N 7.317 127.309 119.914 0.130 0.000 2.508 128 V HA 0.192 4.312 4.120 -0.001 0.000 0.281 128 V C 0.585 176.765 176.094 0.144 0.000 1.041 128 V CA 0.284 62.564 62.300 -0.033 0.000 1.016 128 V CB 0.540 32.220 31.823 -0.239 0.000 0.984 128 V HN 0.939 nan 8.190 nan 0.000 0.478 129 F N 1.943 121.854 119.950 -0.065 0.000 2.915 129 F HA 0.801 5.327 4.527 -0.002 0.000 0.347 129 F C 0.480 176.156 175.800 -0.208 0.000 1.104 129 F CA -0.009 57.968 58.000 -0.039 0.000 1.126 129 F CB 0.172 39.121 39.000 -0.084 0.000 1.145 129 F HN 0.570 nan 8.300 nan 0.000 0.541 130 G N 0.513 108.853 108.800 -0.767 0.000 2.548 130 G HA2 0.530 4.489 3.960 -0.001 0.000 0.301 130 G HA3 0.530 4.489 3.960 -0.001 0.000 0.301 130 G C -2.286 172.153 174.900 -0.768 0.000 1.349 130 G CA -1.013 43.410 45.100 -1.127 0.000 0.792 130 G HN 0.209 nan 8.290 nan 0.000 0.481 131 K N -0.258 119.762 120.400 -0.634 0.000 2.557 131 K HA 0.470 4.789 4.320 -0.001 0.000 0.261 131 K C -0.764 175.777 176.600 -0.099 0.000 0.932 131 K CA -0.688 55.463 56.287 -0.226 0.000 0.829 131 K CB 2.721 35.219 32.500 -0.004 0.000 1.358 131 K HN 0.417 nan 8.250 nan 0.000 0.430 132 V N 4.741 124.645 119.914 -0.017 0.000 2.557 132 V HA -0.075 4.045 4.120 -0.001 0.000 0.301 132 V C 1.321 177.334 176.094 -0.135 0.000 1.026 132 V CA 0.871 63.093 62.300 -0.130 0.000 1.137 132 V CB 0.972 32.724 31.823 -0.118 0.000 0.917 132 V HN 0.816 nan 8.190 nan 0.000 0.484 133 K N 3.277 123.563 120.400 -0.191 0.000 2.102 133 K HA 0.191 4.510 4.320 -0.001 0.000 0.208 133 K C 0.561 177.088 176.600 -0.121 0.000 1.027 133 K CA 0.386 56.600 56.287 -0.122 0.000 0.958 133 K CB 0.300 32.736 32.500 -0.108 0.000 0.819 133 K HN 0.761 nan 8.250 nan 0.000 0.453 134 E N -1.518 118.586 120.200 -0.159 0.000 2.212 134 E HA 0.377 4.727 4.350 -0.001 0.000 0.268 134 E C -0.905 175.600 176.600 -0.159 0.000 0.902 134 E CA -0.007 56.318 56.400 -0.126 0.000 0.779 134 E CB 1.958 31.601 29.700 -0.095 0.000 1.172 134 E HN 0.496 nan 8.360 nan 0.000 0.409 135 G N 2.586 111.323 108.800 -0.106 0.000 2.167 135 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.194 135 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.194 135 G C 0.561 175.412 174.900 -0.081 0.000 1.027 135 G CA 0.265 45.312 45.100 -0.089 0.000 0.717 135 G HN 0.498 nan 8.290 nan 0.000 0.501 136 M N 1.828 121.387 119.600 -0.068 0.000 2.213 136 M HA -0.023 4.456 4.480 -0.001 0.000 0.263 136 M C 2.451 178.738 176.300 -0.021 0.000 1.062 136 M CA 2.355 57.630 55.300 -0.042 0.000 1.105 136 M CB -0.485 32.097 32.600 -0.030 0.000 1.385 136 M HN 0.576 nan 8.290 nan 0.000 0.417 137 N N 0.432 119.120 118.700 -0.019 0.000 2.289 137 N HA -0.176 4.563 4.740 -0.001 0.000 0.184 137 N C 1.446 176.956 175.510 -0.000 0.000 1.016 137 N CA 1.646 54.691 53.050 -0.008 0.000 0.872 137 N CB -0.784 37.698 38.487 -0.008 0.000 0.973 137 N HN 0.359 nan 8.380 nan 0.000 0.433 138 I N 1.012 121.581 120.570 -0.002 0.000 2.252 138 I HA -0.113 4.056 4.170 -0.001 0.000 0.245 138 I C 2.421 178.546 176.117 0.012 0.000 1.102 138 I CA 0.474 61.782 61.300 0.014 0.000 1.385 138 I CB -1.173 36.836 38.000 0.015 0.000 1.064 138 I HN -0.036 nan 8.210 nan 0.000 0.414 139 V N 1.077 120.988 119.914 -0.004 0.000 2.332 139 V HA -0.273 3.846 4.120 -0.001 0.000 0.248 139 V C 2.474 178.568 176.094 -0.001 0.000 1.055 139 V CA 1.783 64.078 62.300 -0.009 0.000 1.038 139 V CB -0.761 31.067 31.823 0.009 0.000 0.651 139 V HN 0.409 nan 8.190 nan 0.000 0.450 140 E N -0.054 120.148 120.200 0.003 0.000 2.153 140 E HA -0.178 4.172 4.350 -0.001 0.000 0.194 140 E C 2.282 178.877 176.600 -0.008 0.000 0.988 140 E CA 1.259 57.659 56.400 0.001 0.000 0.811 140 E CB -0.302 29.398 29.700 -0.001 0.000 0.746 140 E HN 0.627 nan 8.360 nan 0.000 0.466 141 A N 0.552 123.378 122.820 0.010 0.000 1.929 141 A HA -0.147 4.173 4.320 -0.001 0.000 0.216 141 A C 2.090 179.732 177.584 0.097 0.000 1.176 141 A CA 1.030 53.082 52.037 0.024 0.000 0.628 141 A CB -0.336 18.707 19.000 0.073 0.000 0.816 141 A HN 0.132 nan 8.150 nan 0.000 0.444 142 M N -0.913 118.763 119.600 0.126 0.000 2.080 142 M HA -0.208 4.271 4.480 -0.001 0.000 0.260 142 M C 2.144 178.533 176.300 0.149 0.000 1.068 142 M CA 2.002 57.409 55.300 0.178 0.000 1.109 142 M CB -0.384 32.190 32.600 -0.042 0.000 1.342 142 M HN 0.577 nan 8.290 nan 0.000 0.405 143 E N 0.380 120.602 120.200 0.037 0.000 2.130 143 E HA -0.241 4.108 4.350 -0.001 0.000 0.196 143 E C 1.880 178.474 176.600 -0.010 0.000 0.998 143 E CA 1.305 57.717 56.400 0.019 0.000 0.806 143 E CB 0.051 29.757 29.700 0.010 0.000 0.738 143 E HN 0.456 nan 8.360 nan 0.000 0.459 144 R N -0.852 119.580 120.500 -0.114 0.000 2.280 144 R HA -0.079 4.261 4.340 -0.001 0.000 0.207 144 R C 1.280 177.372 176.300 -0.345 0.000 1.043 144 R CA 0.584 56.529 56.100 -0.260 0.000 1.006 144 R CB -0.015 30.056 30.300 -0.382 0.000 0.885 144 R HN 0.194 nan 8.270 nan 0.000 0.467 145 F N -0.145 119.809 119.950 0.006 0.000 2.765 145 F HA 0.221 4.747 4.527 -0.001 0.000 0.302 145 F C 1.645 177.457 175.800 0.021 0.000 1.111 145 F CA -0.252 57.756 58.000 0.013 0.000 1.359 145 F CB 0.045 39.052 39.000 0.012 0.000 1.097 145 F HN -0.055 nan 8.300 nan 0.000 0.577 146 G N -0.322 108.561 108.800 0.138 0.000 2.537 146 G HA2 0.539 4.498 3.960 -0.001 0.000 0.297 146 G HA3 0.539 4.498 3.960 -0.001 0.000 0.297 146 G C -0.509 174.437 174.900 0.076 0.000 1.310 146 G CA -0.054 45.110 45.100 0.106 0.000 1.027 146 G HN 0.201 nan 8.290 nan 0.000 0.505 147 S N -2.170 113.574 115.700 0.073 0.000 2.688 147 S HA 0.414 4.883 4.470 -0.001 0.000 0.275 147 S C 0.815 175.453 174.600 0.063 0.000 1.175 147 S CA -0.687 57.548 58.200 0.059 0.000 0.818 147 S CB 1.991 65.224 63.200 0.056 0.000 1.157 147 S HN 0.614 nan 8.310 nan 0.000 0.482 148 R N 1.214 121.744 120.500 0.049 0.000 2.091 148 R HA -0.125 4.215 4.340 -0.001 0.000 0.238 148 R C 1.628 177.959 176.300 0.053 0.000 1.136 148 R CA 2.348 58.476 56.100 0.046 0.000 0.959 148 R CB -0.529 29.786 30.300 0.024 0.000 0.856 148 R HN 0.811 nan 8.270 nan 0.000 0.437 149 N N -1.207 117.522 118.700 0.050 0.000 2.398 149 N HA 0.075 4.814 4.740 -0.001 0.000 0.188 149 N C 0.917 176.467 175.510 0.068 0.000 1.122 149 N CA 0.978 54.059 53.050 0.052 0.000 0.866 149 N CB 0.809 39.321 38.487 0.041 0.000 0.970 149 N HN 0.355 nan 8.380 nan 0.000 0.462 150 G N -0.338 108.508 108.800 0.075 0.000 2.258 150 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.233 150 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.233 150 G C -0.050 174.896 174.900 0.077 0.000 1.006 150 G CA 0.092 45.238 45.100 0.077 0.000 0.620 150 G HN 0.538 nan 8.290 nan 0.000 0.511 151 K N 2.317 122.763 120.400 0.077 0.000 2.448 151 K HA 0.380 4.699 4.320 -0.001 0.000 0.278 151 K C 0.764 177.417 176.600 0.090 0.000 1.009 151 K CA 0.853 57.189 56.287 0.081 0.000 0.995 151 K CB 0.171 32.712 32.500 0.070 0.000 0.917 151 K HN 0.438 nan 8.250 nan 0.000 0.481 152 T N -0.093 114.519 114.554 0.098 0.000 2.837 152 T HA 0.122 4.471 4.350 -0.001 0.000 0.285 152 T C 1.183 175.949 174.700 0.110 0.000 0.984 152 T CA -0.613 61.557 62.100 0.117 0.000 1.049 152 T CB 1.576 70.513 68.868 0.115 0.000 0.947 152 T HN 0.530 nan 8.240 nan 0.000 0.472 153 S N 1.732 117.524 115.700 0.153 0.000 2.461 153 S HA 0.146 4.615 4.470 -0.001 0.000 0.228 153 S C 0.595 175.258 174.600 0.106 0.000 1.005 153 S CA 0.109 58.394 58.200 0.143 0.000 0.942 153 S CB -0.307 63.006 63.200 0.188 0.000 0.776 153 S HN 0.748 nan 8.310 nan 0.000 0.514 154 K N 0.508 120.940 120.400 0.053 0.000 2.480 154 K HA 0.400 4.720 4.320 -0.001 0.000 0.258 154 K C -1.241 175.293 176.600 -0.108 0.000 0.990 154 K CA -0.808 55.423 56.287 -0.094 0.000 0.857 154 K CB 1.644 33.954 32.500 -0.317 0.000 1.384 154 K HN -0.051 nan 8.250 nan 0.000 0.446 155 K N 2.209 122.549 120.400 -0.099 0.000 2.315 155 K HA 0.202 4.521 4.320 -0.001 0.000 0.291 155 K C -0.265 176.289 176.600 -0.075 0.000 1.074 155 K CA -0.187 56.069 56.287 -0.051 0.000 0.936 155 K CB 0.154 32.635 32.500 -0.031 0.000 1.049 155 K HN 0.266 nan 8.250 nan 0.000 0.471 156 I N 3.138 123.699 120.570 -0.015 0.000 2.301 156 I HA 0.121 4.290 4.170 -0.001 0.000 0.292 156 I C 0.592 176.802 176.117 0.156 0.000 1.046 156 I CA 0.043 61.355 61.300 0.020 0.000 1.282 156 I CB 0.767 38.787 38.000 0.033 0.000 1.409 156 I HN 0.435 nan 8.210 nan 0.000 0.484 157 T N 7.022 121.646 114.554 0.117 0.000 2.908 157 T HA 0.622 4.972 4.350 -0.001 0.000 0.290 157 T C 0.046 174.830 174.700 0.140 0.000 1.034 157 T CA -0.461 61.715 62.100 0.125 0.000 1.010 157 T CB 1.550 70.449 68.868 0.052 0.000 1.068 157 T HN 0.293 nan 8.240 nan 0.000 0.481 158 I N 3.723 124.346 120.570 0.090 0.000 2.256 158 I HA 0.272 4.441 4.170 -0.001 0.000 0.294 158 I C 1.449 177.574 176.117 0.013 0.000 1.127 158 I CA -0.429 60.875 61.300 0.008 0.000 1.247 158 I CB 0.884 38.742 38.000 -0.236 0.000 1.460 158 I HN 0.788 nan 8.210 nan 0.000 0.511 159 A N 4.170 127.023 122.820 0.055 0.000 1.898 159 A HA -0.101 4.219 4.320 -0.001 0.000 0.216 159 A C 0.751 178.370 177.584 0.057 0.000 1.181 159 A CA 1.444 53.513 52.037 0.053 0.000 0.620 159 A CB -0.083 18.955 19.000 0.065 0.000 0.819 159 A HN 0.636 nan 8.150 nan 0.000 0.442 160 D N -3.138 117.317 120.400 0.091 0.000 2.661 160 D HA 0.542 5.181 4.640 -0.001 0.000 0.228 160 D C -1.202 175.143 176.300 0.076 0.000 1.210 160 D CA 0.134 54.199 54.000 0.108 0.000 0.826 160 D CB 2.029 42.953 40.800 0.206 0.000 1.542 160 D HN 0.550 nan 8.370 nan 0.000 0.447 161 C N 0.606 119.849 119.300 -0.094 0.000 3.239 161 C HA 1.102 5.561 4.460 -0.001 0.000 0.329 161 C C 0.081 174.664 174.990 -0.679 0.000 1.252 161 C CA -0.083 58.674 59.018 -0.435 0.000 1.323 161 C CB 1.114 28.790 27.740 -0.106 0.000 1.663 161 C HN 0.802 nan 8.230 nan 0.000 0.487 162 G N 0.500 108.574 108.800 -1.210 0.000 2.348 162 G HA2 0.524 4.484 3.960 -0.001 0.000 0.296 162 G HA3 0.524 4.484 3.960 -0.001 0.000 0.296 162 G C -2.338 172.375 174.900 -0.310 0.000 1.258 162 G CA -0.422 44.344 45.100 -0.558 0.000 0.868 162 G HN 1.078 nan 8.290 nan 0.000 0.488 163 Q N -0.317 119.509 119.800 0.044 0.000 2.282 163 Q HA 0.629 4.968 4.340 -0.001 0.000 0.260 163 Q C 0.413 176.570 176.000 0.262 0.000 0.964 163 Q CA -0.676 55.209 55.803 0.137 0.000 0.880 163 Q CB 1.657 30.431 28.738 0.059 0.000 1.286 163 Q HN 0.447 nan 8.270 nan 0.000 0.445 164 L N 1.912 123.282 121.223 0.245 0.000 2.121 164 L HA 0.170 4.510 4.340 -0.001 0.000 0.200 164 L C 0.816 177.737 176.870 0.085 0.000 1.077 164 L CA 0.624 55.559 54.840 0.157 0.000 0.766 164 L CB 0.011 42.142 42.059 0.121 0.000 0.931 164 L HN 0.718 nan 8.230 nan 0.000 0.452 165 E N 0.000 120.243 120.200 0.072 0.000 2.725 165 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 165 E CA 0.000 56.428 56.400 0.047 0.000 0.976 165 E CB 0.000 29.719 29.700 0.032 0.000 0.812 165 E HN 0.000 nan 8.360 nan 0.000 0.440