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 3eu1_1_B DATA FIRST_RESID 2 DATA SEQUENCE MLTAEEKAAV TGFWGKVKVD EVGAEALGRL LVVYPWTQRF FEHFGDLSSA DATA SEQUENCE DAVMNNAKVK AHGKKVLDSF SNGMKHLDDL KGTFAQLSEL HCDKLHVDPE DATA SEQUENCE NFKLLGNVLV VVLARHHGSE FTPLLQAEFQ KVVAGVANAL AHRYH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.276 176.300 -0.040 0.000 1.140 2 M CA 0.000 55.278 55.300 -0.036 0.000 0.988 2 M CB 0.000 32.575 32.600 -0.042 0.000 1.302 3 L N 2.449 123.646 121.223 -0.043 0.000 2.417 3 L HA 0.313 4.656 4.340 0.005 0.000 0.259 3 L C 0.465 177.309 176.870 -0.043 0.000 1.023 3 L CA -0.430 54.380 54.840 -0.051 0.000 0.901 3 L CB 1.558 43.577 42.059 -0.065 0.000 1.227 3 L HN 0.410 nan 8.230 nan 0.000 0.454 4 T N -1.062 113.471 114.554 -0.036 0.000 2.701 4 T HA -0.033 4.320 4.350 0.005 0.000 0.354 4 T C 1.496 176.179 174.700 -0.028 0.000 1.085 4 T CA 0.317 62.400 62.100 -0.029 0.000 1.094 4 T CB 0.924 69.777 68.868 -0.025 0.000 1.010 4 T HN 0.540 nan 8.240 nan 0.000 0.548 5 A N 1.085 123.892 122.820 -0.021 0.000 1.933 5 A HA -0.074 4.250 4.320 0.005 0.000 0.218 5 A C 2.265 179.840 177.584 -0.015 0.000 1.175 5 A CA 1.762 53.788 52.037 -0.018 0.000 0.628 5 A CB -0.876 18.116 19.000 -0.013 0.000 0.814 5 A HN 0.974 nan 8.150 nan 0.000 0.444 6 E N -0.248 119.944 120.200 -0.014 0.000 2.158 6 E HA -0.100 4.254 4.350 0.005 0.000 0.191 6 E C 1.882 178.472 176.600 -0.016 0.000 0.982 6 E CA 1.027 57.421 56.400 -0.010 0.000 0.823 6 E CB -0.112 29.584 29.700 -0.007 0.000 0.766 6 E HN 0.743 nan 8.360 nan 0.000 0.468 7 E N 1.486 121.668 120.200 -0.029 0.000 1.999 7 E HA -0.169 4.184 4.350 0.005 0.000 0.194 7 E C 1.958 178.525 176.600 -0.057 0.000 0.995 7 E CA 0.796 57.168 56.400 -0.048 0.000 0.825 7 E CB -0.035 29.630 29.700 -0.058 0.000 0.777 7 E HN -0.005 nan 8.360 nan 0.000 0.459 8 K N 0.235 120.600 120.400 -0.058 0.000 2.227 8 K HA -0.301 4.023 4.320 0.005 0.000 0.208 8 K C 1.850 178.426 176.600 -0.040 0.000 1.045 8 K CA 1.475 57.726 56.287 -0.061 0.000 0.931 8 K CB -0.119 32.350 32.500 -0.051 0.000 0.721 8 K HN 0.157 nan 8.250 nan 0.000 0.469 9 A N 0.249 123.060 122.820 -0.016 0.000 1.887 9 A HA 0.119 4.442 4.320 0.005 0.000 0.212 9 A C 2.276 179.885 177.584 0.041 0.000 1.198 9 A CA 1.243 53.289 52.037 0.014 0.000 0.628 9 A CB -0.648 18.363 19.000 0.019 0.000 0.847 9 A HN 0.390 nan 8.150 nan 0.000 0.449 10 A N 0.146 122.982 122.820 0.027 0.000 1.896 10 A HA -0.191 4.133 4.320 0.005 0.000 0.220 10 A C 2.213 179.861 177.584 0.107 0.000 1.206 10 A CA 2.678 54.748 52.037 0.055 0.000 0.647 10 A CB -1.407 17.602 19.000 0.013 0.000 0.828 10 A HN 0.720 nan 8.150 nan 0.000 0.455 11 V N 0.045 119.975 119.914 0.026 0.000 2.392 11 V HA -0.233 3.891 4.120 0.005 0.000 0.249 11 V C 2.750 179.008 176.094 0.275 0.000 1.059 11 V CA 2.461 64.775 62.300 0.023 0.000 1.051 11 V CB -1.912 29.738 31.823 -0.288 0.000 0.658 11 V HN 0.850 nan 8.190 nan 0.000 0.455 12 T N -1.755 112.908 114.554 0.181 0.000 3.067 12 T HA 0.124 4.478 4.350 0.005 0.000 0.257 12 T C 1.830 176.678 174.700 0.247 0.000 1.105 12 T CA 0.954 63.196 62.100 0.236 0.000 1.104 12 T CB 0.076 69.005 68.868 0.101 0.000 0.925 12 T HN 0.463 nan 8.240 nan 0.000 0.498 13 G N -0.024 108.910 108.800 0.223 0.000 2.448 13 G HA2 0.045 4.008 3.960 0.005 0.000 0.218 13 G HA3 0.045 4.008 3.960 0.005 0.000 0.218 13 G C 1.025 176.090 174.900 0.274 0.000 1.135 13 G CA 0.286 45.508 45.100 0.203 0.000 0.784 13 G HN 0.471 nan 8.290 nan 0.000 0.543 14 F N -0.213 119.858 119.950 0.201 0.000 2.092 14 F HA 0.181 4.711 4.527 0.006 0.000 0.286 14 F C 2.332 178.269 175.800 0.227 0.000 1.116 14 F CA 0.630 58.765 58.000 0.225 0.000 1.185 14 F CB -0.618 38.574 39.000 0.321 0.000 1.034 14 F HN 0.158 nan 8.300 nan 0.000 0.479 15 W N 1.838 123.277 121.300 0.233 0.000 2.207 15 W HA -0.388 4.274 4.660 0.004 0.000 0.335 15 W C 2.193 178.704 176.519 -0.013 0.000 1.370 15 W CA 2.384 59.791 57.345 0.104 0.000 1.396 15 W CB -1.188 28.378 29.460 0.177 0.000 1.095 15 W HN 0.305 nan 8.180 nan 0.000 0.490 16 G N 0.188 109.054 108.800 0.111 0.000 2.556 16 G HA2 -0.327 3.636 3.960 0.005 0.000 0.220 16 G HA3 -0.327 3.636 3.960 0.005 0.000 0.220 16 G C 1.479 176.309 174.900 -0.118 0.000 1.156 16 G CA 1.370 46.473 45.100 0.005 0.000 0.766 16 G HN 0.291 nan 8.290 nan 0.000 0.583 17 K N 0.003 120.304 120.400 -0.164 0.000 2.505 17 K HA 0.171 4.495 4.320 0.005 0.000 0.192 17 K C -0.007 176.415 176.600 -0.296 0.000 1.025 17 K CA -0.256 55.910 56.287 -0.201 0.000 1.086 17 K CB 0.446 32.854 32.500 -0.154 0.000 0.840 17 K HN 0.168 nan 8.250 nan 0.000 0.514 18 V N 2.511 122.147 119.914 -0.463 0.000 2.408 18 V HA 0.050 4.174 4.120 0.005 0.000 0.267 18 V C 0.544 176.335 176.094 -0.505 0.000 1.047 18 V CA -0.252 61.684 62.300 -0.607 0.000 0.937 18 V CB 0.816 31.955 31.823 -1.141 0.000 0.999 18 V HN 0.092 nan 8.190 nan 0.000 0.472 19 K N 4.021 124.206 120.400 -0.359 0.000 2.034 19 K HA 0.021 4.345 4.320 0.005 0.000 0.225 19 K C 1.376 177.785 176.600 -0.318 0.000 1.190 19 K CA -0.056 56.059 56.287 -0.287 0.000 1.152 19 K CB 0.282 32.651 32.500 -0.219 0.000 1.300 19 K HN 0.784 nan 8.250 nan 0.000 0.268 20 V N -0.927 118.791 119.914 -0.326 0.000 2.828 20 V HA -0.249 3.874 4.120 0.005 0.000 0.260 20 V C 1.344 177.338 176.094 -0.167 0.000 1.101 20 V CA 2.132 64.261 62.300 -0.285 0.000 1.123 20 V CB -0.167 31.562 31.823 -0.157 0.000 0.704 20 V HN 0.488 nan 8.190 nan 0.000 0.493 21 D N -0.017 120.294 120.400 -0.148 0.000 2.259 21 D HA -0.014 4.630 4.640 0.005 0.000 0.216 21 D C 2.196 178.439 176.300 -0.096 0.000 0.961 21 D CA 1.299 55.244 54.000 -0.092 0.000 0.878 21 D CB 0.055 40.811 40.800 -0.073 0.000 1.009 21 D HN 0.616 nan 8.370 nan 0.000 0.490 22 E N -0.583 119.543 120.200 -0.124 0.000 2.250 22 E HA -0.021 4.332 4.350 0.005 0.000 0.192 22 E C 2.150 178.663 176.600 -0.145 0.000 0.986 22 E CA 0.033 56.374 56.400 -0.099 0.000 0.849 22 E CB 0.510 30.174 29.700 -0.060 0.000 0.797 22 E HN 0.058 nan 8.360 nan 0.000 0.482 23 V N 0.951 120.701 119.914 -0.273 0.000 2.252 23 V HA -0.287 3.836 4.120 0.005 0.000 0.249 23 V C 2.329 178.310 176.094 -0.189 0.000 1.056 23 V CA 2.256 64.346 62.300 -0.351 0.000 1.022 23 V CB -0.958 30.595 31.823 -0.449 0.000 0.641 23 V HN 0.436 nan 8.190 nan 0.000 0.445 24 G N -0.847 107.866 108.800 -0.146 0.000 2.418 24 G HA2 -0.216 3.747 3.960 0.005 0.000 0.217 24 G HA3 -0.216 3.747 3.960 0.005 0.000 0.217 24 G C 1.762 176.609 174.900 -0.088 0.000 1.158 24 G CA 1.044 46.082 45.100 -0.104 0.000 0.771 24 G HN 0.648 nan 8.290 nan 0.000 0.545 25 A N 0.353 123.128 122.820 -0.076 0.000 1.972 25 A HA -0.033 4.290 4.320 0.005 0.000 0.219 25 A C 2.157 179.703 177.584 -0.064 0.000 1.169 25 A CA 2.039 54.037 52.037 -0.065 0.000 0.635 25 A CB -0.343 18.630 19.000 -0.046 0.000 0.810 25 A HN 0.492 nan 8.150 nan 0.000 0.446 26 E N -0.358 119.811 120.200 -0.052 0.000 2.051 26 E HA -0.004 4.349 4.350 0.005 0.000 0.189 26 E C 2.240 178.814 176.600 -0.044 0.000 0.979 26 E CA 0.715 57.100 56.400 -0.026 0.000 0.803 26 E CB -0.236 29.491 29.700 0.044 0.000 0.761 26 E HN 0.485 nan 8.360 nan 0.000 0.451 27 A N 1.164 123.949 122.820 -0.059 0.000 1.940 27 A HA -0.242 4.081 4.320 0.005 0.000 0.221 27 A C 2.064 179.606 177.584 -0.070 0.000 1.190 27 A CA 1.509 53.508 52.037 -0.063 0.000 0.647 27 A CB -0.628 18.320 19.000 -0.088 0.000 0.821 27 A HN 0.319 nan 8.150 nan 0.000 0.457 28 L N -1.014 120.152 121.223 -0.095 0.000 2.013 28 L HA 0.146 4.489 4.340 0.005 0.000 0.204 28 L C 2.751 179.511 176.870 -0.183 0.000 1.081 28 L CA 2.000 56.754 54.840 -0.144 0.000 0.751 28 L CB -1.273 40.691 42.059 -0.158 0.000 0.901 28 L HN 0.355 nan 8.230 nan 0.000 0.440 29 G N -0.683 108.016 108.800 -0.169 0.000 2.681 29 G HA2 -0.359 3.604 3.960 0.005 0.000 0.224 29 G HA3 -0.359 3.604 3.960 0.005 0.000 0.224 29 G C 1.782 176.607 174.900 -0.125 0.000 1.100 29 G CA 1.368 46.377 45.100 -0.151 0.000 0.743 29 G HN 0.321 nan 8.290 nan 0.000 0.612 30 R N -0.840 119.602 120.500 -0.096 0.000 2.056 30 R HA 0.082 4.426 4.340 0.005 0.000 0.227 30 R C 2.538 178.804 176.300 -0.057 0.000 1.149 30 R CA 1.052 57.108 56.100 -0.074 0.000 0.937 30 R CB -0.797 29.477 30.300 -0.042 0.000 0.835 30 R HN 0.337 nan 8.270 nan 0.000 0.430 31 L N 1.590 122.803 121.223 -0.017 0.000 2.054 31 L HA -0.263 4.081 4.340 0.005 0.000 0.220 31 L C 2.018 178.859 176.870 -0.049 0.000 1.081 31 L CA 1.822 56.684 54.840 0.036 0.000 0.780 31 L CB -0.424 41.623 42.059 -0.020 0.000 0.893 31 L HN 0.201 nan 8.230 nan 0.000 0.438 32 L N -2.448 118.694 121.223 -0.135 0.000 2.044 32 L HA -0.163 4.180 4.340 0.005 0.000 0.205 32 L C 2.392 179.184 176.870 -0.130 0.000 1.075 32 L CA 0.929 55.676 54.840 -0.155 0.000 0.747 32 L CB -0.629 41.289 42.059 -0.236 0.000 0.903 32 L HN 0.092 nan 8.230 nan 0.000 0.435 33 V N -0.451 119.385 119.914 -0.130 0.000 2.358 33 V HA -0.206 3.917 4.120 0.005 0.000 0.246 33 V C 2.199 178.187 176.094 -0.175 0.000 1.047 33 V CA 1.486 63.711 62.300 -0.125 0.000 1.035 33 V CB -0.041 31.715 31.823 -0.112 0.000 0.658 33 V HN 0.234 nan 8.190 nan 0.000 0.452 34 V N -2.020 117.739 119.914 -0.258 0.000 3.406 34 V HA 0.036 4.159 4.120 0.005 0.000 0.263 34 V C 0.516 176.154 176.094 -0.759 0.000 1.172 34 V CA 0.842 62.843 62.300 -0.497 0.000 1.140 34 V CB -0.560 30.902 31.823 -0.602 0.000 0.784 34 V HN 0.622 nan 8.190 nan 0.000 0.467 35 Y N -1.677 118.427 120.300 -0.326 0.000 2.634 35 Y HA 0.357 4.909 4.550 0.003 0.000 0.300 35 Y C -1.859 173.536 175.900 -0.840 0.000 0.977 35 Y CA -2.651 55.004 58.100 -0.742 0.000 1.134 35 Y CB 0.461 38.356 38.460 -0.940 0.000 1.161 35 Y HN 0.126 nan 8.280 nan 0.000 0.623 36 P HA -0.280 nan 4.420 nan 0.000 0.222 36 P C 1.324 178.667 177.300 0.071 0.000 1.154 36 P CA 2.519 65.609 63.100 -0.016 0.000 0.874 36 P CB -0.126 31.641 31.700 0.112 0.000 0.787 37 W N -0.674 120.726 121.300 0.166 0.000 2.848 37 W HA 0.015 4.676 4.660 0.003 0.000 0.241 37 W C 1.118 177.784 176.519 0.244 0.000 1.289 37 W CA 1.183 58.630 57.345 0.170 0.000 1.396 37 W CB -2.108 27.434 29.460 0.137 0.000 1.138 37 W HN -0.051 nan 8.180 nan 0.000 0.677 38 T N -2.538 111.987 114.554 -0.048 0.000 3.081 38 T HA -0.007 4.347 4.350 0.005 0.000 0.255 38 T C 1.496 176.458 174.700 0.437 0.000 1.113 38 T CA 0.790 62.983 62.100 0.154 0.000 1.082 38 T CB -0.292 68.551 68.868 -0.041 0.000 0.939 38 T HN 0.403 nan 8.240 nan 0.000 0.506 39 Q N 0.587 120.575 119.800 0.314 0.000 2.297 39 Q HA 0.104 4.447 4.340 0.005 0.000 0.204 39 Q C 2.413 178.624 176.000 0.353 0.000 0.962 39 Q CA 0.462 56.479 55.803 0.356 0.000 0.879 39 Q CB -0.173 28.686 28.738 0.200 0.000 0.947 39 Q HN 0.497 nan 8.270 nan 0.000 0.462 40 R N 0.298 120.969 120.500 0.285 0.000 2.103 40 R HA -0.179 4.164 4.340 0.005 0.000 0.242 40 R C 1.498 177.789 176.300 -0.014 0.000 1.142 40 R CA 1.603 57.751 56.100 0.081 0.000 0.960 40 R CB -0.104 30.149 30.300 -0.077 0.000 0.858 40 R HN 0.239 nan 8.270 nan 0.000 0.439 41 F N -1.164 118.798 119.950 0.020 0.000 2.367 41 F HA 0.006 4.536 4.527 0.005 0.000 0.298 41 F C 0.743 176.463 175.800 -0.133 0.000 1.094 41 F CA 0.285 58.189 58.000 -0.161 0.000 1.409 41 F CB 0.161 38.932 39.000 -0.382 0.000 1.064 41 F HN -0.074 nan 8.300 nan 0.000 0.528 42 F N 0.066 120.305 119.950 0.482 0.000 2.987 42 F HA 0.218 4.748 4.527 0.005 0.000 0.302 42 F C 1.426 177.520 175.800 0.491 0.000 1.221 42 F CA -0.577 57.751 58.000 0.547 0.000 1.307 42 F CB -0.559 38.487 39.000 0.076 0.000 1.108 42 F HN -0.168 nan 8.300 nan 0.000 0.521 43 E N 0.661 121.207 120.200 0.577 0.000 1.996 43 E HA -0.178 4.175 4.350 0.005 0.000 0.197 43 E C 1.842 178.658 176.600 0.360 0.000 1.002 43 E CA 1.169 57.794 56.400 0.375 0.000 0.840 43 E CB -0.852 28.977 29.700 0.214 0.000 0.786 43 E HN 0.528 nan 8.360 nan 0.000 0.469 44 H N -0.212 118.904 119.070 0.077 0.000 4.682 44 H HA -0.131 4.429 4.556 0.005 0.000 0.208 44 H C 0.561 175.804 175.328 -0.141 0.000 0.745 44 H CA 0.436 56.461 56.048 -0.038 0.000 1.272 44 H CB -1.407 28.280 29.762 -0.125 0.000 1.347 44 H HN 0.100 nan 8.280 nan 0.000 0.909 45 F N -0.222 119.684 119.950 -0.072 0.000 2.740 45 F HA 0.390 4.921 4.527 0.007 0.000 0.304 45 F C 1.749 177.536 175.800 -0.023 0.000 1.098 45 F CA 0.840 58.779 58.000 -0.101 0.000 1.258 45 F CB 1.130 40.093 39.000 -0.062 0.000 1.061 45 F HN 0.699 nan 8.300 nan 0.000 0.598 46 G N 0.005 108.908 108.800 0.172 0.000 2.306 46 G HA2 -0.102 3.862 3.960 0.005 0.000 0.262 46 G HA3 -0.102 3.862 3.960 0.005 0.000 0.262 46 G C -1.579 173.381 174.900 0.100 0.000 1.263 46 G CA -0.797 44.370 45.100 0.111 0.000 1.088 46 G HN -0.049 nan 8.290 nan 0.000 0.489 47 D N 0.316 120.757 120.400 0.069 0.000 2.425 47 D HA 0.500 5.144 4.640 0.005 0.000 0.247 47 D C 1.261 177.589 176.300 0.048 0.000 1.147 47 D CA 0.205 54.236 54.000 0.052 0.000 0.879 47 D CB 0.671 41.491 40.800 0.034 0.000 1.179 47 D HN 0.478 nan 8.370 nan 0.000 0.456 48 L N 2.340 123.590 121.223 0.045 0.000 3.217 48 L HA 0.104 4.447 4.340 0.005 0.000 0.288 48 L C 1.868 178.748 176.870 0.016 0.000 1.202 48 L CA -0.142 54.712 54.840 0.024 0.000 1.027 48 L CB 0.129 42.212 42.059 0.039 0.000 1.427 48 L HN 0.364 nan 8.230 nan 0.000 0.600 49 S N -0.453 115.261 115.700 0.023 0.000 2.537 49 S HA -0.015 4.458 4.470 0.005 0.000 0.240 49 S C 0.773 175.379 174.600 0.010 0.000 0.981 49 S CA 0.510 58.722 58.200 0.022 0.000 0.948 49 S CB -0.386 62.828 63.200 0.024 0.000 0.759 49 S HN 0.493 nan 8.310 nan 0.000 0.531 50 S N -1.743 113.957 115.700 -0.000 0.000 2.543 50 S HA 0.752 5.225 4.470 0.005 0.000 0.274 50 S C 0.691 175.278 174.600 -0.021 0.000 1.149 50 S CA -0.424 57.770 58.200 -0.010 0.000 0.866 50 S CB 0.961 64.157 63.200 -0.006 0.000 1.111 50 S HN 0.564 nan 8.310 nan 0.000 0.457 51 A N 1.981 124.783 122.820 -0.030 0.000 1.915 51 A HA -0.212 4.112 4.320 0.005 0.000 0.220 51 A C 1.710 179.272 177.584 -0.036 0.000 1.198 51 A CA 2.610 54.623 52.037 -0.041 0.000 0.647 51 A CB -1.494 17.480 19.000 -0.044 0.000 0.825 51 A HN 0.920 nan 8.150 nan 0.000 0.456 52 D N -0.100 120.284 120.400 -0.027 0.000 2.133 52 D HA -0.156 4.488 4.640 0.005 0.000 0.192 52 D C 2.257 178.544 176.300 -0.020 0.000 1.001 52 D CA 1.742 55.728 54.000 -0.022 0.000 0.844 52 D CB -0.710 40.081 40.800 -0.015 0.000 0.944 52 D HN 0.495 nan 8.370 nan 0.000 0.447 53 A N 0.472 123.282 122.820 -0.016 0.000 1.859 53 A HA -0.192 4.131 4.320 0.005 0.000 0.218 53 A C 2.307 179.879 177.584 -0.019 0.000 1.209 53 A CA 1.886 53.918 52.037 -0.009 0.000 0.639 53 A CB -0.769 18.231 19.000 -0.001 0.000 0.835 53 A HN 0.202 nan 8.150 nan 0.000 0.450 54 V N -0.034 119.857 119.914 -0.037 0.000 3.633 54 V HA 0.030 4.153 4.120 0.005 0.000 0.283 54 V C 1.582 177.633 176.094 -0.070 0.000 1.305 54 V CA 0.577 62.838 62.300 -0.064 0.000 1.153 54 V CB -0.023 31.742 31.823 -0.097 0.000 0.950 54 V HN 0.460 nan 8.190 nan 0.000 0.432 55 M N 0.106 119.675 119.600 -0.051 0.000 2.502 55 M HA 0.240 4.723 4.480 0.005 0.000 0.243 55 M C 0.993 177.272 176.300 -0.035 0.000 1.130 55 M CA 0.704 55.976 55.300 -0.047 0.000 1.055 55 M CB -0.411 32.164 32.600 -0.042 0.000 1.457 55 M HN 0.258 nan 8.290 nan 0.000 0.488 56 N N -0.032 118.651 118.700 -0.028 0.000 2.143 56 N HA 0.059 4.802 4.740 0.005 0.000 0.229 56 N C -0.151 175.354 175.510 -0.007 0.000 1.294 56 N CA 0.003 53.044 53.050 -0.016 0.000 0.883 56 N CB 0.549 39.030 38.487 -0.011 0.000 1.148 56 N HN 0.211 nan 8.380 nan 0.000 0.511 57 N N 1.239 119.931 118.700 -0.012 0.000 2.470 57 N HA 0.151 4.894 4.740 0.005 0.000 0.268 57 N C 0.905 176.427 175.510 0.021 0.000 1.136 57 N CA 0.117 53.172 53.050 0.009 0.000 0.961 57 N CB 1.563 40.053 38.487 0.005 0.000 1.067 57 N HN 0.051 nan 8.380 nan 0.000 0.468 58 A N 5.200 128.049 122.820 0.048 0.000 1.930 58 A HA -0.079 4.244 4.320 0.005 0.000 0.217 58 A C 1.969 179.609 177.584 0.093 0.000 1.175 58 A CA 0.980 53.050 52.037 0.056 0.000 0.627 58 A CB -0.163 18.870 19.000 0.054 0.000 0.815 58 A HN 0.697 nan 8.150 nan 0.000 0.443 59 K N -0.103 120.394 120.400 0.162 0.000 2.057 59 K HA -0.019 4.304 4.320 0.005 0.000 0.206 59 K C 2.031 178.740 176.600 0.182 0.000 1.050 59 K CA 1.150 57.613 56.287 0.293 0.000 0.935 59 K CB -0.879 32.002 32.500 0.635 0.000 0.715 59 K HN 0.340 nan 8.250 nan 0.000 0.439 60 V N 1.916 121.828 119.914 -0.003 0.000 2.214 60 V HA -0.310 3.814 4.120 0.005 0.000 0.245 60 V C 2.243 178.309 176.094 -0.047 0.000 1.047 60 V CA 1.929 64.133 62.300 -0.161 0.000 0.998 60 V CB -0.511 31.188 31.823 -0.207 0.000 0.633 60 V HN 0.336 nan 8.190 nan 0.000 0.446 61 K N -0.004 120.382 120.400 -0.024 0.000 2.117 61 K HA -0.336 3.987 4.320 0.005 0.000 0.215 61 K C 2.118 178.730 176.600 0.021 0.000 1.053 61 K CA 2.177 58.461 56.287 -0.006 0.000 0.935 61 K CB -0.521 31.982 32.500 0.006 0.000 0.719 61 K HN 0.560 nan 8.250 nan 0.000 0.460 62 A N -0.044 122.817 122.820 0.068 0.000 1.878 62 A HA -0.130 4.193 4.320 0.005 0.000 0.213 62 A C 1.920 179.583 177.584 0.132 0.000 1.192 62 A CA 1.471 53.567 52.037 0.097 0.000 0.619 62 A CB -0.615 18.459 19.000 0.124 0.000 0.837 62 A HN 0.442 nan 8.150 nan 0.000 0.446 63 H N -0.060 119.062 119.070 0.088 0.000 2.489 63 H HA 0.019 4.578 4.556 0.005 0.000 0.293 63 H C 1.991 177.350 175.328 0.050 0.000 1.066 63 H CA 1.362 57.474 56.048 0.107 0.000 1.305 63 H CB -0.340 29.512 29.762 0.150 0.000 1.386 63 H HN 0.367 nan 8.280 nan 0.000 0.551 64 G N 0.833 109.625 108.800 -0.013 0.000 2.545 64 G HA2 -0.327 3.637 3.960 0.005 0.000 0.217 64 G HA3 -0.327 3.637 3.960 0.005 0.000 0.217 64 G C 1.528 176.385 174.900 -0.071 0.000 1.218 64 G CA 1.102 46.160 45.100 -0.070 0.000 0.787 64 G HN 0.449 nan 8.290 nan 0.000 0.571 65 K N 0.580 120.959 120.400 -0.035 0.000 2.001 65 K HA -0.122 4.201 4.320 0.005 0.000 0.214 65 K C 2.467 179.068 176.600 0.002 0.000 1.050 65 K CA 1.418 57.698 56.287 -0.011 0.000 0.934 65 K CB -0.313 32.189 32.500 0.003 0.000 0.718 65 K HN 0.170 nan 8.250 nan 0.000 0.443 66 K N 0.848 121.242 120.400 -0.010 0.000 2.097 66 K HA -0.226 4.097 4.320 0.005 0.000 0.214 66 K C 2.199 178.794 176.600 -0.008 0.000 1.052 66 K CA 1.963 58.250 56.287 -0.000 0.000 0.932 66 K CB -0.420 32.075 32.500 -0.008 0.000 0.716 66 K HN -0.004 nan 8.250 nan 0.000 0.455 67 V N 1.604 121.450 119.914 -0.113 0.000 2.237 67 V HA -0.268 3.855 4.120 0.005 0.000 0.245 67 V C 2.326 178.518 176.094 0.163 0.000 1.046 67 V CA 1.499 63.795 62.300 -0.007 0.000 1.007 67 V CB -0.367 31.402 31.823 -0.090 0.000 0.638 67 V HN 0.334 nan 8.190 nan 0.000 0.445 68 L N -0.057 121.243 121.223 0.128 0.000 2.013 68 L HA -0.242 4.101 4.340 0.005 0.000 0.212 68 L C 2.310 179.379 176.870 0.332 0.000 1.073 68 L CA 2.377 57.356 54.840 0.232 0.000 0.753 68 L CB -1.509 40.616 42.059 0.109 0.000 0.890 68 L HN 0.448 nan 8.230 nan 0.000 0.432 69 D N -0.069 120.457 120.400 0.211 0.000 2.157 69 D HA -0.181 4.463 4.640 0.005 0.000 0.197 69 D C 2.168 178.595 176.300 0.212 0.000 0.995 69 D CA 1.693 55.809 54.000 0.194 0.000 0.860 69 D CB -0.467 40.405 40.800 0.120 0.000 1.016 69 D HN 0.102 nan 8.370 nan 0.000 0.452 70 S N -0.489 115.316 115.700 0.174 0.000 2.453 70 S HA -0.250 4.223 4.470 0.005 0.000 0.250 70 S C 1.549 176.327 174.600 0.297 0.000 1.044 70 S CA 0.983 59.291 58.200 0.180 0.000 1.010 70 S CB -0.451 62.883 63.200 0.224 0.000 0.793 70 S HN 0.275 nan 8.310 nan 0.000 0.493 71 F N 2.165 122.249 119.950 0.223 0.000 2.092 71 F HA -0.057 4.474 4.527 0.005 0.000 0.286 71 F C 2.629 178.512 175.800 0.138 0.000 1.116 71 F CA 1.420 59.563 58.000 0.239 0.000 1.185 71 F CB -0.726 38.394 39.000 0.201 0.000 1.034 71 F HN 0.231 nan 8.300 nan 0.000 0.479 72 S N 1.235 117.262 115.700 0.545 0.000 2.462 72 S HA -0.253 4.220 4.470 0.005 0.000 0.243 72 S C 1.750 176.434 174.600 0.139 0.000 1.003 72 S CA 1.294 59.731 58.200 0.394 0.000 0.970 72 S CB -1.256 62.512 63.200 0.947 0.000 0.762 72 S HN 0.716 nan 8.310 nan 0.000 0.510 73 N N 2.626 121.385 118.700 0.098 0.000 2.135 73 N HA 0.003 4.746 4.740 0.005 0.000 0.186 73 N C 1.926 177.433 175.510 -0.005 0.000 1.027 73 N CA 1.726 54.797 53.050 0.035 0.000 0.849 73 N CB -1.634 36.868 38.487 0.025 0.000 1.002 73 N HN 0.453 nan 8.380 nan 0.000 0.425 74 G N 0.656 109.391 108.800 -0.109 0.000 2.443 74 G HA2 -0.111 3.853 3.960 0.005 0.000 0.219 74 G HA3 -0.111 3.853 3.960 0.005 0.000 0.219 74 G C 1.461 176.255 174.900 -0.178 0.000 1.131 74 G CA 0.511 45.530 45.100 -0.135 0.000 0.775 74 G HN 0.178 nan 8.290 nan 0.000 0.547 75 M N 0.191 119.598 119.600 -0.321 0.000 2.521 75 M HA -0.022 4.462 4.480 0.005 0.000 0.260 75 M C 0.668 176.792 176.300 -0.294 0.000 1.068 75 M CA 1.190 56.221 55.300 -0.448 0.000 1.060 75 M CB -0.366 31.717 32.600 -0.861 0.000 1.398 75 M HN 0.167 nan 8.290 nan 0.000 0.473 76 K N -0.566 119.707 120.400 -0.212 0.000 3.271 76 K HA 0.209 4.532 4.320 0.005 0.000 0.192 76 K C -0.330 176.027 176.600 -0.405 0.000 1.108 76 K CA -0.095 56.047 56.287 -0.241 0.000 0.902 76 K CB 0.722 33.097 32.500 -0.209 0.000 0.889 76 K HN 0.113 nan 8.250 nan 0.000 0.520 77 H N 0.085 119.078 119.070 -0.130 0.000 3.951 77 H HA 0.021 4.580 4.556 0.005 0.000 0.280 77 H C 0.376 175.632 175.328 -0.119 0.000 1.039 77 H CA -0.110 55.863 56.048 -0.125 0.000 1.125 77 H CB -0.050 29.615 29.762 -0.162 0.000 3.611 77 H HN 0.175 nan 8.280 nan 0.000 0.772 78 L N 0.055 121.266 121.223 -0.021 0.000 2.749 78 L HA -0.037 4.307 4.340 0.005 0.000 0.245 78 L C 1.401 178.248 176.870 -0.039 0.000 1.156 78 L CA 0.739 55.547 54.840 -0.054 0.000 0.890 78 L CB 0.051 42.053 42.059 -0.096 0.000 1.036 78 L HN 0.084 nan 8.230 nan 0.000 0.441 79 D N -0.417 119.973 120.400 -0.015 0.000 2.269 79 D HA -0.035 4.609 4.640 0.005 0.000 0.220 79 D C 0.543 176.823 176.300 -0.033 0.000 0.962 79 D CA 0.964 54.951 54.000 -0.022 0.000 0.884 79 D CB 0.421 41.215 40.800 -0.010 0.000 1.023 79 D HN 0.135 nan 8.370 nan 0.000 0.484 80 D N 0.327 120.705 120.400 -0.036 0.000 2.454 80 D HA 0.210 4.853 4.640 0.005 0.000 0.247 80 D C 0.683 176.926 176.300 -0.095 0.000 1.129 80 D CA -0.221 53.737 54.000 -0.070 0.000 0.877 80 D CB 0.859 41.610 40.800 -0.081 0.000 1.082 80 D HN -0.062 nan 8.370 nan 0.000 0.537 81 L N 2.765 123.954 121.223 -0.056 0.000 2.362 81 L HA 0.144 4.487 4.340 0.005 0.000 0.204 81 L C 2.194 179.087 176.870 0.038 0.000 1.060 81 L CA -0.123 54.726 54.840 0.016 0.000 0.827 81 L CB -0.137 41.954 42.059 0.054 0.000 1.027 81 L HN 0.215 nan 8.230 nan 0.000 0.474 82 K N 1.097 121.472 120.400 -0.042 0.000 2.066 82 K HA -0.245 4.078 4.320 0.005 0.000 0.221 82 K C 2.015 178.612 176.600 -0.005 0.000 1.056 82 K CA 2.041 58.291 56.287 -0.062 0.000 0.950 82 K CB -0.858 31.540 32.500 -0.170 0.000 0.726 82 K HN 0.424 nan 8.250 nan 0.000 0.456 83 G N 0.098 108.861 108.800 -0.062 0.000 2.511 83 G HA2 -0.274 3.689 3.960 0.005 0.000 0.216 83 G HA3 -0.274 3.689 3.960 0.005 0.000 0.216 83 G C 1.524 176.325 174.900 -0.165 0.000 1.218 83 G CA 1.544 46.584 45.100 -0.100 0.000 0.788 83 G HN 0.280 nan 8.290 nan 0.000 0.560 84 T N 0.593 114.972 114.554 -0.292 0.000 2.778 84 T HA -0.088 4.265 4.350 0.005 0.000 0.269 84 T C 1.282 175.657 174.700 -0.542 0.000 1.050 84 T CA 1.016 62.800 62.100 -0.528 0.000 1.137 84 T CB -0.245 68.179 68.868 -0.741 0.000 0.860 84 T HN 0.193 nan 8.240 nan 0.000 0.468 85 F N -0.005 119.873 119.950 -0.120 0.000 2.708 85 F HA 0.575 5.105 4.527 0.006 0.000 0.300 85 F C 1.659 177.431 175.800 -0.048 0.000 1.118 85 F CA -1.030 56.917 58.000 -0.088 0.000 1.307 85 F CB -0.422 38.506 39.000 -0.120 0.000 0.986 85 F HN 0.038 nan 8.300 nan 0.000 0.522 86 A N -0.086 122.782 122.820 0.080 0.000 1.859 86 A HA -0.261 4.062 4.320 0.005 0.000 0.217 86 A C 2.026 179.642 177.584 0.053 0.000 1.198 86 A CA 1.884 53.962 52.037 0.068 0.000 0.629 86 A CB -0.495 18.519 19.000 0.024 0.000 0.830 86 A HN 0.442 nan 8.150 nan 0.000 0.446 87 Q N -1.228 118.593 119.800 0.036 0.000 2.247 87 Q HA 0.370 4.713 4.340 0.005 0.000 0.204 87 Q C 1.350 177.383 176.000 0.055 0.000 0.872 87 Q CA -0.175 55.642 55.803 0.024 0.000 0.951 87 Q CB 0.078 28.817 28.738 0.002 0.000 1.099 87 Q HN 0.684 nan 8.270 nan 0.000 0.501 88 L N -1.113 120.188 121.223 0.130 0.000 2.145 88 L HA -0.030 4.314 4.340 0.005 0.000 0.201 88 L C 2.341 179.349 176.870 0.230 0.000 1.075 88 L CA 0.745 55.718 54.840 0.222 0.000 0.773 88 L CB -0.333 41.956 42.059 0.384 0.000 0.936 88 L HN 0.172 nan 8.230 nan 0.000 0.451 89 S N -0.241 115.545 115.700 0.143 0.000 2.400 89 S HA -0.312 4.161 4.470 0.005 0.000 0.234 89 S C 1.897 176.484 174.600 -0.021 0.000 1.049 89 S CA 2.054 60.278 58.200 0.040 0.000 1.039 89 S CB -0.150 63.066 63.200 0.028 0.000 0.856 89 S HN 0.417 nan 8.310 nan 0.000 0.465 90 E N -0.256 119.930 120.200 -0.024 0.000 2.015 90 E HA -0.122 4.232 4.350 0.005 0.000 0.191 90 E C 2.131 178.675 176.600 -0.094 0.000 0.991 90 E CA 1.266 57.617 56.400 -0.082 0.000 0.802 90 E CB -0.329 29.336 29.700 -0.058 0.000 0.759 90 E HN 0.468 nan 8.360 nan 0.000 0.447 91 L N 0.733 121.907 121.223 -0.081 0.000 2.137 91 L HA -0.224 4.119 4.340 0.005 0.000 0.213 91 L C 1.703 178.461 176.870 -0.187 0.000 1.085 91 L CA 1.994 56.744 54.840 -0.149 0.000 0.760 91 L CB -0.374 41.565 42.059 -0.200 0.000 0.893 91 L HN 0.224 nan 8.230 nan 0.000 0.434 92 H N -3.329 115.752 119.070 0.018 0.000 2.551 92 H HA 0.063 4.622 4.556 0.006 0.000 0.266 92 H C 1.842 177.185 175.328 0.026 0.000 0.964 92 H CA 0.730 56.826 56.048 0.080 0.000 1.180 92 H CB 0.212 30.095 29.762 0.200 0.000 1.408 92 H HN 0.391 nan 8.280 nan 0.000 0.563 93 C N -0.310 118.930 119.300 -0.100 0.000 2.992 93 C HA 0.007 4.470 4.460 0.005 0.000 0.277 93 C C 1.963 176.759 174.990 -0.324 0.000 1.564 93 C CA 0.278 59.034 59.018 -0.436 0.000 1.722 93 C CB -0.038 27.132 27.740 -0.950 0.000 1.895 93 C HN 0.552 nan 8.230 nan 0.000 0.701 94 D N 0.785 120.983 120.400 -0.337 0.000 2.224 94 D HA -0.053 4.590 4.640 0.005 0.000 0.205 94 D C 1.923 178.035 176.300 -0.314 0.000 0.965 94 D CA 1.060 54.840 54.000 -0.366 0.000 0.852 94 D CB -0.163 40.516 40.800 -0.201 0.000 0.947 94 D HN 0.509 nan 8.370 nan 0.000 0.494 95 K N -0.169 120.128 120.400 -0.171 0.000 2.183 95 K HA 0.210 4.533 4.320 0.005 0.000 0.218 95 K C 2.157 178.774 176.600 0.028 0.000 1.025 95 K CA -0.114 56.128 56.287 -0.074 0.000 0.944 95 K CB -0.103 32.359 32.500 -0.062 0.000 0.936 95 K HN -0.065 nan 8.250 nan 0.000 0.460 96 L N 0.144 121.412 121.223 0.076 0.000 2.083 96 L HA -0.141 4.202 4.340 0.005 0.000 0.209 96 L C 0.245 177.409 176.870 0.490 0.000 1.083 96 L CA 1.242 56.230 54.840 0.247 0.000 0.752 96 L CB -0.431 41.747 42.059 0.199 0.000 0.899 96 L HN 0.531 nan 8.230 nan 0.000 0.433 97 H N -1.525 117.717 119.070 0.286 0.000 2.889 97 H HA -0.103 4.457 4.556 0.005 0.000 0.324 97 H C -0.860 174.713 175.328 0.409 0.000 1.274 97 H CA -0.411 55.835 56.048 0.330 0.000 1.176 97 H CB -0.941 28.969 29.762 0.246 0.000 1.479 97 H HN 0.032 nan 8.280 nan 0.000 0.438 98 V N 0.909 121.051 119.914 0.380 0.000 2.439 98 V HA 0.082 4.205 4.120 0.005 0.000 0.282 98 V C 0.812 176.894 176.094 -0.021 0.000 1.039 98 V CA -0.500 61.783 62.300 -0.029 0.000 0.913 98 V CB 1.621 33.244 31.823 -0.334 0.000 0.983 98 V HN 0.373 nan 8.190 nan 0.000 0.460 99 D N 6.476 126.833 120.400 -0.073 0.000 2.382 99 D HA 0.122 4.765 4.640 0.005 0.000 0.259 99 D C -1.408 174.701 176.300 -0.318 0.000 1.224 99 D CA -1.568 52.351 54.000 -0.134 0.000 0.894 99 D CB 1.882 42.639 40.800 -0.072 0.000 1.127 99 D HN 0.249 nan 8.370 nan 0.000 0.487 100 P HA -0.242 nan 4.420 nan 0.000 0.221 100 P C 1.027 178.145 177.300 -0.303 0.000 1.153 100 P CA 1.268 64.171 63.100 -0.327 0.000 0.858 100 P CB 0.341 32.077 31.700 0.060 0.000 0.783 101 E N -0.545 119.551 120.200 -0.174 0.000 2.118 101 E HA -0.185 4.168 4.350 0.005 0.000 0.195 101 E C 1.726 178.268 176.600 -0.096 0.000 0.992 101 E CA 1.311 57.665 56.400 -0.077 0.000 0.804 101 E CB -0.734 28.941 29.700 -0.041 0.000 0.741 101 E HN 0.256 nan 8.360 nan 0.000 0.458 102 N N -0.208 118.378 118.700 -0.191 0.000 2.364 102 N HA -0.154 4.589 4.740 0.005 0.000 0.183 102 N C 1.371 176.819 175.510 -0.102 0.000 1.022 102 N CA 0.875 53.830 53.050 -0.159 0.000 0.883 102 N CB -0.255 38.127 38.487 -0.175 0.000 0.965 102 N HN 0.205 nan 8.380 nan 0.000 0.438 103 F N 1.927 121.857 119.950 -0.032 0.000 2.046 103 F HA -0.095 4.435 4.527 0.005 0.000 0.297 103 F C 2.343 178.130 175.800 -0.022 0.000 1.123 103 F CA 0.916 58.888 58.000 -0.046 0.000 1.199 103 F CB -0.818 38.155 39.000 -0.046 0.000 0.972 103 F HN -0.052 nan 8.300 nan 0.000 0.474 104 K N 0.123 120.637 120.400 0.190 0.000 2.152 104 K HA -0.140 4.184 4.320 0.005 0.000 0.206 104 K C 2.062 178.693 176.600 0.052 0.000 1.048 104 K CA 0.932 57.287 56.287 0.113 0.000 0.933 104 K CB -0.384 32.169 32.500 0.088 0.000 0.721 104 K HN 0.250 nan 8.250 nan 0.000 0.447 105 L N 0.391 121.607 121.223 -0.012 0.000 1.925 105 L HA -0.225 4.118 4.340 0.005 0.000 0.215 105 L C 2.310 179.167 176.870 -0.022 0.000 1.082 105 L CA 0.867 55.645 54.840 -0.104 0.000 0.764 105 L CB -0.765 41.124 42.059 -0.283 0.000 0.887 105 L HN 0.173 nan 8.230 nan 0.000 0.432 106 L N 0.503 121.724 121.223 -0.003 0.000 2.171 106 L HA -0.210 4.134 4.340 0.005 0.000 0.216 106 L C 2.055 178.954 176.870 0.048 0.000 1.084 106 L CA 2.146 57.007 54.840 0.034 0.000 0.771 106 L CB -1.215 40.882 42.059 0.063 0.000 0.890 106 L HN 0.322 nan 8.230 nan 0.000 0.437 107 G N -1.022 107.826 108.800 0.079 0.000 2.808 107 G HA2 -0.349 3.615 3.960 0.005 0.000 0.211 107 G HA3 -0.349 3.615 3.960 0.005 0.000 0.211 107 G C 1.325 176.280 174.900 0.091 0.000 1.364 107 G CA 0.780 45.944 45.100 0.106 0.000 0.824 107 G HN 0.475 nan 8.290 nan 0.000 0.630 108 N N 0.194 118.953 118.700 0.097 0.000 2.106 108 N HA -0.236 4.507 4.740 0.005 0.000 0.168 108 N C 2.288 177.850 175.510 0.086 0.000 0.802 108 N CA 2.060 55.168 53.050 0.096 0.000 0.873 108 N CB -1.184 37.358 38.487 0.092 0.000 0.986 108 N HN 0.114 nan 8.380 nan 0.000 1.000 109 V N 1.596 121.561 119.914 0.086 0.000 2.252 109 V HA -0.281 3.842 4.120 0.005 0.000 0.255 109 V C 2.516 178.625 176.094 0.024 0.000 1.071 109 V CA 2.139 64.485 62.300 0.076 0.000 1.050 109 V CB -0.758 31.116 31.823 0.086 0.000 0.654 109 V HN 0.371 nan 8.190 nan 0.000 0.448 110 L N -0.006 121.211 121.223 -0.010 0.000 2.013 110 L HA -0.163 4.180 4.340 0.005 0.000 0.212 110 L C 2.330 179.157 176.870 -0.070 0.000 1.073 110 L CA 2.076 56.870 54.840 -0.077 0.000 0.753 110 L CB -0.823 41.140 42.059 -0.161 0.000 0.890 110 L HN 0.122 nan 8.230 nan 0.000 0.432 111 V N -0.708 119.205 119.914 -0.002 0.000 2.332 111 V HA -0.312 3.811 4.120 0.005 0.000 0.248 111 V C 2.562 178.696 176.094 0.066 0.000 1.055 111 V CA 1.740 64.062 62.300 0.036 0.000 1.038 111 V CB -0.480 31.435 31.823 0.154 0.000 0.651 111 V HN 0.446 nan 8.190 nan 0.000 0.450 112 V N -0.447 119.510 119.914 0.072 0.000 2.261 112 V HA -0.249 3.874 4.120 0.005 0.000 0.246 112 V C 2.346 178.468 176.094 0.047 0.000 1.047 112 V CA 1.970 64.316 62.300 0.076 0.000 1.015 112 V CB -0.738 31.126 31.823 0.067 0.000 0.642 112 V HN 0.390 nan 8.190 nan 0.000 0.446 113 V N 0.344 120.271 119.914 0.022 0.000 2.225 113 V HA -0.392 3.731 4.120 0.005 0.000 0.252 113 V C 2.370 178.506 176.094 0.070 0.000 1.055 113 V CA 2.766 65.097 62.300 0.051 0.000 1.032 113 V CB -0.961 30.834 31.823 -0.046 0.000 0.655 113 V HN 0.475 nan 8.190 nan 0.000 0.458 114 L N 0.265 121.391 121.223 -0.162 0.000 2.151 114 L HA -0.225 4.118 4.340 0.005 0.000 0.215 114 L C 2.288 178.976 176.870 -0.303 0.000 1.084 114 L CA 1.820 56.448 54.840 -0.353 0.000 0.764 114 L CB -0.715 40.839 42.059 -0.841 0.000 0.891 114 L HN 0.442 nan 8.230 nan 0.000 0.435 115 A N -1.221 121.494 122.820 -0.175 0.000 2.278 115 A HA 0.011 4.334 4.320 0.005 0.000 0.212 115 A C 2.318 179.988 177.584 0.143 0.000 1.213 115 A CA 0.335 52.459 52.037 0.145 0.000 0.840 115 A CB -0.316 18.922 19.000 0.396 0.000 0.866 115 A HN 0.341 nan 8.150 nan 0.000 0.489 116 R N -1.619 118.942 120.500 0.101 0.000 2.191 116 R HA 0.099 4.442 4.340 0.005 0.000 0.196 116 R C 1.329 177.599 176.300 -0.050 0.000 0.991 116 R CA 0.192 56.300 56.100 0.014 0.000 1.075 116 R CB -0.077 30.197 30.300 -0.043 0.000 1.040 116 R HN 0.651 nan 8.270 nan 0.000 0.526 117 H N -1.242 117.824 119.070 -0.007 0.000 2.546 117 H HA -0.033 4.526 4.556 0.005 0.000 0.277 117 H C 0.530 175.730 175.328 -0.213 0.000 1.004 117 H CA 1.115 57.109 56.048 -0.090 0.000 1.231 117 H CB 0.462 30.178 29.762 -0.076 0.000 1.382 117 H HN 0.350 nan 8.280 nan 0.000 0.580 118 H N -1.583 117.516 119.070 0.048 0.000 3.398 118 H HA 0.240 4.799 4.556 0.005 0.000 0.260 118 H C 1.380 176.791 175.328 0.138 0.000 1.189 118 H CA 0.324 56.429 56.048 0.095 0.000 1.145 118 H CB 1.037 30.901 29.762 0.171 0.000 1.599 118 H HN 0.430 nan 8.280 nan 0.000 0.615 119 G N 0.882 109.795 108.800 0.188 0.000 2.606 119 G HA2 -0.409 3.555 3.960 0.005 0.000 0.285 119 G HA3 -0.409 3.555 3.960 0.005 0.000 0.285 119 G C 1.603 176.614 174.900 0.185 0.000 1.311 119 G CA 0.978 46.166 45.100 0.147 0.000 0.922 119 G HN 0.655 nan 8.290 nan 0.000 0.559 120 S N -0.886 114.887 115.700 0.121 0.000 2.462 120 S HA -0.234 4.240 4.470 0.005 0.000 0.251 120 S C 1.731 176.410 174.600 0.131 0.000 1.018 120 S CA 2.304 60.565 58.200 0.101 0.000 0.988 120 S CB -0.267 62.975 63.200 0.069 0.000 0.766 120 S HN 0.758 nan 8.310 nan 0.000 0.504 121 E N -0.147 120.170 120.200 0.194 0.000 2.274 121 E HA 0.001 4.354 4.350 0.005 0.000 0.194 121 E C 0.097 176.880 176.600 0.304 0.000 0.996 121 E CA 0.279 56.824 56.400 0.242 0.000 0.840 121 E CB -0.012 29.865 29.700 0.295 0.000 0.772 121 E HN 0.644 nan 8.360 nan 0.000 0.491 122 F N 2.794 122.807 119.950 0.105 0.000 2.759 122 F HA 0.125 4.656 4.527 0.007 0.000 0.322 122 F C 0.057 175.826 175.800 -0.052 0.000 1.199 122 F CA -0.599 57.389 58.000 -0.020 0.000 1.272 122 F CB -0.869 38.144 39.000 0.021 0.000 1.467 122 F HN -0.246 nan 8.300 nan 0.000 0.561 123 T N 0.922 115.400 114.554 -0.126 0.000 2.716 123 T HA 0.013 4.367 4.350 0.005 0.000 0.335 123 T C -1.416 173.096 174.700 -0.313 0.000 1.081 123 T CA -0.881 61.118 62.100 -0.168 0.000 1.073 123 T CB 0.106 68.925 68.868 -0.081 0.000 0.993 123 T HN 0.135 nan 8.240 nan 0.000 0.547 124 P HA -0.117 nan 4.420 nan 0.000 0.216 124 P C 1.968 179.176 177.300 -0.154 0.000 1.157 124 P CA 0.601 63.598 63.100 -0.172 0.000 0.880 124 P CB -0.103 31.539 31.700 -0.097 0.000 0.791 125 L N -0.970 120.183 121.223 -0.116 0.000 1.929 125 L HA -0.234 4.109 4.340 0.005 0.000 0.229 125 L C 2.203 178.995 176.870 -0.129 0.000 1.086 125 L CA 2.009 56.794 54.840 -0.093 0.000 0.798 125 L CB -1.396 40.627 42.059 -0.061 0.000 0.898 125 L HN -0.022 nan 8.230 nan 0.000 0.436 126 L N 0.191 121.320 121.223 -0.157 0.000 2.107 126 L HA -0.380 3.963 4.340 0.005 0.000 0.242 126 L C 2.949 179.789 176.870 -0.050 0.000 1.115 126 L CA 2.957 57.710 54.840 -0.144 0.000 0.842 126 L CB -1.475 40.437 42.059 -0.245 0.000 0.941 126 L HN 0.683 nan 8.230 nan 0.000 0.448 127 Q N -1.664 117.900 119.800 -0.393 0.000 2.135 127 Q HA -0.160 4.183 4.340 0.005 0.000 0.204 127 Q C 1.930 177.959 176.000 0.047 0.000 0.981 127 Q CA 1.777 57.483 55.803 -0.161 0.000 0.856 127 Q CB -0.711 27.630 28.738 -0.663 0.000 0.902 127 Q HN 0.530 nan 8.270 nan 0.000 0.425 128 A N 1.343 124.127 122.820 -0.061 0.000 2.042 128 A HA -0.289 4.034 4.320 0.005 0.000 0.222 128 A C 1.778 179.372 177.584 0.016 0.000 1.167 128 A CA 1.935 53.961 52.037 -0.019 0.000 0.649 128 A CB -0.479 18.493 19.000 -0.045 0.000 0.809 128 A HN 0.601 nan 8.150 nan 0.000 0.457 129 E N -1.706 118.507 120.200 0.021 0.000 2.170 129 E HA 0.013 4.366 4.350 0.005 0.000 0.191 129 E C 1.522 178.105 176.600 -0.028 0.000 0.981 129 E CA 0.737 57.120 56.400 -0.028 0.000 0.830 129 E CB -0.194 29.453 29.700 -0.089 0.000 0.775 129 E HN 0.706 nan 8.360 nan 0.000 0.470 130 F N 1.465 121.448 119.950 0.054 0.000 2.113 130 F HA -0.193 4.337 4.527 0.005 0.000 0.297 130 F C 2.458 178.316 175.800 0.096 0.000 1.103 130 F CA 0.842 58.916 58.000 0.124 0.000 1.248 130 F CB -0.149 39.000 39.000 0.249 0.000 0.999 130 F HN -0.078 nan 8.300 nan 0.000 0.475 131 Q N 1.047 121.002 119.800 0.258 0.000 2.084 131 Q HA -0.279 4.064 4.340 0.005 0.000 0.215 131 Q C 1.615 177.678 176.000 0.105 0.000 1.020 131 Q CA 2.341 58.235 55.803 0.152 0.000 0.887 131 Q CB -0.995 27.798 28.738 0.091 0.000 0.975 131 Q HN 0.534 nan 8.270 nan 0.000 0.413 132 K N -0.342 120.095 120.400 0.061 0.000 2.551 132 K HA 0.223 4.546 4.320 0.005 0.000 0.204 132 K C 1.208 177.808 176.600 0.000 0.000 1.033 132 K CA 0.145 56.445 56.287 0.022 0.000 1.187 132 K CB 0.449 32.947 32.500 -0.004 0.000 0.900 132 K HN -0.053 nan 8.250 nan 0.000 0.499 133 V N -0.501 119.434 119.914 0.035 0.000 2.939 133 V HA -0.127 3.996 4.120 0.005 0.000 0.228 133 V C 2.155 178.290 176.094 0.067 0.000 1.162 133 V CA 0.537 62.838 62.300 0.003 0.000 1.222 133 V CB -0.185 31.607 31.823 -0.051 0.000 1.053 133 V HN 0.196 nan 8.190 nan 0.000 0.504 134 V N 1.162 121.213 119.914 0.229 0.000 2.257 134 V HA -0.382 3.741 4.120 0.005 0.000 0.257 134 V C 2.466 178.620 176.094 0.099 0.000 1.077 134 V CA 2.828 65.271 62.300 0.238 0.000 1.063 134 V CB -1.956 30.017 31.823 0.250 0.000 0.664 134 V HN 0.511 nan 8.190 nan 0.000 0.450 135 A N 1.049 123.914 122.820 0.076 0.000 1.897 135 A HA 0.189 4.512 4.320 0.005 0.000 0.215 135 A C 2.437 180.018 177.584 -0.004 0.000 1.181 135 A CA 1.826 53.888 52.037 0.042 0.000 0.620 135 A CB -1.484 17.543 19.000 0.045 0.000 0.821 135 A HN 0.800 nan 8.150 nan 0.000 0.443 136 G N 0.106 108.894 108.800 -0.020 0.000 2.672 136 G HA2 -0.282 3.682 3.960 0.005 0.000 0.218 136 G HA3 -0.282 3.682 3.960 0.005 0.000 0.218 136 G C 1.451 176.284 174.900 -0.112 0.000 1.238 136 G CA 1.725 46.789 45.100 -0.060 0.000 0.791 136 G HN 0.426 nan 8.290 nan 0.000 0.606 137 V N 1.547 121.361 119.914 -0.167 0.000 2.794 137 V HA -0.093 4.031 4.120 0.005 0.000 0.260 137 V C 3.019 178.869 176.094 -0.406 0.000 1.103 137 V CA 1.899 63.985 62.300 -0.356 0.000 1.125 137 V CB -0.827 30.708 31.823 -0.480 0.000 0.702 137 V HN 0.599 nan 8.190 nan 0.000 0.494 138 A N 1.880 124.570 122.820 -0.217 0.000 1.850 138 A HA -0.121 4.203 4.320 0.005 0.000 0.212 138 A C 2.037 179.536 177.584 -0.142 0.000 1.208 138 A CA 1.239 53.160 52.037 -0.194 0.000 0.609 138 A CB -0.741 18.269 19.000 0.017 0.000 0.860 138 A HN 0.690 nan 8.150 nan 0.000 0.448 139 N N 1.324 120.004 118.700 -0.033 0.000 2.334 139 N HA -0.102 4.641 4.740 0.005 0.000 0.187 139 N C 1.378 176.888 175.510 -0.000 0.000 1.016 139 N CA 2.057 55.126 53.050 0.031 0.000 0.879 139 N CB -0.569 37.919 38.487 0.001 0.000 0.965 139 N HN 0.410 nan 8.380 nan 0.000 0.438 140 A N 1.106 123.858 122.820 -0.114 0.000 1.855 140 A HA 0.050 4.373 4.320 0.005 0.000 0.215 140 A C 2.251 179.759 177.584 -0.127 0.000 1.191 140 A CA 1.103 53.076 52.037 -0.107 0.000 0.613 140 A CB -0.930 17.980 19.000 -0.149 0.000 0.829 140 A HN 0.316 nan 8.150 nan 0.000 0.442 141 L N -0.957 120.019 121.223 -0.412 0.000 2.450 141 L HA -0.121 4.223 4.340 0.005 0.000 0.224 141 L C 2.464 179.196 176.870 -0.230 0.000 1.149 141 L CA 0.708 55.203 54.840 -0.575 0.000 0.816 141 L CB -0.200 40.972 42.059 -1.478 0.000 0.932 141 L HN 0.486 nan 8.230 nan 0.000 0.449 142 A N -2.241 120.604 122.820 0.042 0.000 2.288 142 A HA -0.050 4.274 4.320 0.005 0.000 0.216 142 A C 1.822 179.630 177.584 0.373 0.000 1.199 142 A CA -0.032 52.229 52.037 0.373 0.000 0.891 142 A CB -0.321 18.983 19.000 0.506 0.000 0.923 142 A HN 0.342 nan 8.150 nan 0.000 0.500 143 H N 1.172 120.346 119.070 0.172 0.000 2.289 143 H HA -0.021 4.538 4.556 0.005 0.000 0.296 143 H C 1.470 176.867 175.328 0.115 0.000 1.091 143 H CA 1.854 58.011 56.048 0.182 0.000 1.274 143 H CB -0.080 29.731 29.762 0.082 0.000 1.364 143 H HN 0.313 nan 8.280 nan 0.000 0.490 144 R N -0.209 120.250 120.500 -0.069 0.000 2.535 144 R HA -0.034 4.310 4.340 0.005 0.000 0.233 144 R C 0.390 176.552 176.300 -0.231 0.000 1.202 144 R CA 0.051 56.029 56.100 -0.203 0.000 1.205 144 R CB -0.024 30.172 30.300 -0.173 0.000 1.153 144 R HN 0.435 nan 8.270 nan 0.000 0.512 145 Y N -1.568 118.677 120.300 -0.092 0.000 2.506 145 Y HA 0.124 4.678 4.550 0.005 0.000 0.287 145 Y C 1.466 177.273 175.900 -0.155 0.000 1.147 145 Y CA 0.015 58.022 58.100 -0.155 0.000 1.241 145 Y CB 0.008 38.299 38.460 -0.282 0.000 1.279 145 Y HN 0.076 nan 8.280 nan 0.000 0.527 146 H N 0.000 119.173 119.070 0.172 0.000 2.539 146 H HA 0.000 4.559 4.556 0.005 0.000 0.296 146 H CA 0.000 56.116 56.048 0.114 0.000 1.023 146 H CB 0.000 29.854 29.762 0.153 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496