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 1ymv_1_A DATA FIRST_RESID 6 DATA SEQUENCE LKFLVVDDGG TGRRIVRNLL KELGFNNVEE AEDGVDALNK LQAGGYGFVI DATA SEQUENCE SDWNMPNMDG LELLKTIRAD GAMSALPVLM VTAEAKKENI IAAAQAGASG DATA SEQUENCE YVVKPFTAAT LEEKLNKIFE KLGM 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 6 L HA 0.000 nan 4.340 nan 0.000 0.249 6 L C 0.000 176.985 176.870 0.192 0.000 1.165 6 L CA 0.000 54.931 54.840 0.152 0.000 0.813 6 L CB 0.000 42.154 42.059 0.158 0.000 0.961 7 K N 3.877 124.324 120.400 0.079 0.000 2.248 7 K HA 0.562 4.882 4.320 0.001 0.000 0.281 7 K C -1.274 175.445 176.600 0.198 0.000 1.054 7 K CA -0.279 56.073 56.287 0.108 0.000 0.903 7 K CB 0.495 32.912 32.500 -0.138 0.000 1.077 7 K HN 0.440 nan 8.250 nan 0.000 0.474 8 F N 3.756 123.800 119.950 0.157 0.000 2.425 8 F HA 0.390 4.917 4.527 0.001 0.000 0.331 8 F C -0.193 175.775 175.800 0.280 0.000 1.085 8 F CA -0.921 57.195 58.000 0.192 0.000 1.028 8 F CB 1.200 40.216 39.000 0.027 0.000 1.177 8 F HN 0.312 nan 8.300 nan 0.000 0.487 9 L N 3.687 125.154 121.223 0.407 0.000 2.343 9 L HA 0.656 4.997 4.340 0.001 0.000 0.278 9 L C -1.333 175.639 176.870 0.171 0.000 0.996 9 L CA -0.532 54.429 54.840 0.201 0.000 0.831 9 L CB 1.397 43.367 42.059 -0.149 0.000 1.232 9 L HN 0.320 nan 8.230 nan 0.000 0.413 10 V N 6.001 126.003 119.914 0.146 0.000 2.370 10 V HA 0.526 4.647 4.120 0.001 0.000 0.279 10 V C -0.361 175.776 176.094 0.072 0.000 1.029 10 V CA -0.599 61.772 62.300 0.118 0.000 0.870 10 V CB 1.617 33.503 31.823 0.106 0.000 0.984 10 V HN 0.517 nan 8.190 nan 0.000 0.451 11 V N 4.035 123.986 119.914 0.062 0.000 2.448 11 V HA 0.710 4.831 4.120 0.001 0.000 0.295 11 V C -0.641 175.483 176.094 0.052 0.000 1.025 11 V CA -0.360 61.961 62.300 0.035 0.000 0.859 11 V CB 1.709 33.534 31.823 0.004 0.000 0.988 11 V HN 0.936 nan 8.190 nan 0.000 0.431 12 D N 2.746 123.173 120.400 0.045 0.000 2.746 12 D HA 0.101 4.742 4.640 0.001 0.000 0.211 12 D C -0.070 176.254 176.300 0.040 0.000 1.242 12 D CA -0.312 53.721 54.000 0.055 0.000 0.790 12 D CB 2.238 43.083 40.800 0.075 0.000 1.744 12 D HN 0.657 nan 8.370 nan 0.000 0.520 13 D N 1.381 121.803 120.400 0.037 0.000 2.363 13 D HA 0.104 4.745 4.640 0.001 0.000 0.226 13 D C 0.696 177.013 176.300 0.028 0.000 1.020 13 D CA -0.076 53.940 54.000 0.027 0.000 0.892 13 D CB 0.145 40.959 40.800 0.023 0.000 0.900 13 D HN 0.299 nan 8.370 nan 0.000 0.531 14 G N -0.530 108.291 108.800 0.034 0.000 2.416 14 G HA2 0.466 4.426 3.960 0.001 0.000 0.324 14 G HA3 0.466 4.426 3.960 0.001 0.000 0.324 14 G C 0.979 175.896 174.900 0.028 0.000 1.194 14 G CA -0.419 44.698 45.100 0.029 0.000 0.922 14 G HN 0.052 nan 8.290 nan 0.000 0.467 15 G N 1.192 110.006 108.800 0.022 0.000 2.422 15 G HA2 -0.185 3.776 3.960 0.001 0.000 0.218 15 G HA3 -0.185 3.776 3.960 0.001 0.000 0.218 15 G C 1.646 176.557 174.900 0.020 0.000 1.146 15 G CA 1.778 46.891 45.100 0.021 0.000 0.769 15 G HN 0.585 nan 8.290 nan 0.000 0.547 16 T N 0.957 115.519 114.554 0.013 0.000 2.708 16 T HA -0.049 4.301 4.350 0.001 0.000 0.266 16 T C 2.512 177.217 174.700 0.008 0.000 1.037 16 T CA 1.493 63.596 62.100 0.005 0.000 1.146 16 T CB -0.607 68.257 68.868 -0.005 0.000 0.865 16 T HN 0.356 nan 8.240 nan 0.000 0.435 17 G N 1.577 110.388 108.800 0.018 0.000 2.440 17 G HA2 -0.238 3.723 3.960 0.001 0.000 0.218 17 G HA3 -0.238 3.723 3.960 0.001 0.000 0.218 17 G C 1.716 176.653 174.900 0.062 0.000 1.154 17 G CA 0.451 45.574 45.100 0.038 0.000 0.767 17 G HN 0.434 nan 8.290 nan 0.000 0.552 18 R N -0.268 120.265 120.500 0.055 0.000 2.092 18 R HA 0.062 4.403 4.340 0.001 0.000 0.231 18 R C 2.722 179.051 176.300 0.049 0.000 1.119 18 R CA 0.897 57.033 56.100 0.059 0.000 0.970 18 R CB -0.263 30.067 30.300 0.051 0.000 0.864 18 R HN 0.238 nan 8.270 nan 0.000 0.440 19 R N 0.578 121.098 120.500 0.035 0.000 2.092 19 R HA -0.027 4.313 4.340 0.001 0.000 0.231 19 R C 2.256 178.571 176.300 0.026 0.000 1.119 19 R CA 1.131 57.246 56.100 0.026 0.000 0.970 19 R CB -0.173 30.137 30.300 0.016 0.000 0.864 19 R HN 0.190 nan 8.270 nan 0.000 0.440 20 I N -0.141 120.445 120.570 0.027 0.000 2.142 20 I HA -0.278 3.893 4.170 0.001 0.000 0.240 20 I C 2.092 178.252 176.117 0.073 0.000 1.078 20 I CA 1.211 62.529 61.300 0.029 0.000 1.343 20 I CB -0.178 37.815 38.000 -0.012 0.000 1.046 20 I HN -0.001 nan 8.210 nan 0.000 0.405 21 V N 0.770 120.747 119.914 0.105 0.000 2.427 21 V HA -0.260 3.860 4.120 0.001 0.000 0.248 21 V C 2.584 178.694 176.094 0.026 0.000 1.051 21 V CA 1.747 64.109 62.300 0.103 0.000 1.048 21 V CB -0.869 31.026 31.823 0.120 0.000 0.666 21 V HN 0.424 nan 8.190 nan 0.000 0.456 22 R N 0.343 120.858 120.500 0.026 0.000 2.096 22 R HA -0.165 4.176 4.340 0.001 0.000 0.235 22 R C 2.124 178.425 176.300 0.001 0.000 1.127 22 R CA 1.739 57.843 56.100 0.007 0.000 0.968 22 R CB -0.269 30.045 30.300 0.023 0.000 0.861 22 R HN 0.555 nan 8.270 nan 0.000 0.440 23 N N 0.496 119.204 118.700 0.013 0.000 2.216 23 N HA -0.094 4.647 4.740 0.001 0.000 0.183 23 N C 1.946 177.463 175.510 0.012 0.000 1.017 23 N CA 0.908 53.965 53.050 0.011 0.000 0.861 23 N CB 0.019 38.514 38.487 0.013 0.000 0.986 23 N HN 0.247 nan 8.380 nan 0.000 0.428 24 L N 0.993 122.230 121.223 0.023 0.000 2.056 24 L HA -0.093 4.248 4.340 0.001 0.000 0.207 24 L C 2.335 179.210 176.870 0.009 0.000 1.078 24 L CA 0.755 55.612 54.840 0.029 0.000 0.749 24 L CB -0.405 41.694 42.059 0.067 0.000 0.901 24 L HN 0.114 nan 8.230 nan 0.000 0.433 25 L N -0.128 121.076 121.223 -0.032 0.000 2.046 25 L HA -0.244 4.097 4.340 0.001 0.000 0.208 25 L C 2.726 179.617 176.870 0.034 0.000 1.077 25 L CA 1.362 56.176 54.840 -0.042 0.000 0.747 25 L CB -0.520 41.386 42.059 -0.255 0.000 0.896 25 L HN 0.274 nan 8.230 nan 0.000 0.432 26 K N 0.430 120.830 120.400 -0.001 0.000 2.032 26 K HA -0.273 4.048 4.320 0.001 0.000 0.209 26 K C 2.057 178.643 176.600 -0.024 0.000 1.048 26 K CA 1.848 58.131 56.287 -0.007 0.000 0.927 26 K CB 0.036 32.534 32.500 -0.004 0.000 0.712 26 K HN 0.073 nan 8.250 nan 0.000 0.441 27 E N 0.821 121.013 120.200 -0.013 0.000 2.085 27 E HA -0.138 4.213 4.350 0.001 0.000 0.194 27 E C 1.768 178.345 176.600 -0.038 0.000 0.994 27 E CA 1.263 57.652 56.400 -0.018 0.000 0.801 27 E CB -0.100 29.599 29.700 -0.001 0.000 0.743 27 E HN 0.371 nan 8.360 nan 0.000 0.453 28 L N -1.419 119.791 121.223 -0.023 0.000 2.551 28 L HA 0.153 4.494 4.340 0.001 0.000 0.228 28 L C 1.470 178.169 176.870 -0.286 0.000 1.153 28 L CA 0.539 55.344 54.840 -0.060 0.000 0.851 28 L CB -0.140 41.985 42.059 0.110 0.000 0.959 28 L HN 0.436 nan 8.230 nan 0.000 0.451 29 G N -0.739 107.903 108.800 -0.264 0.000 2.163 29 G HA2 -0.254 3.706 3.960 0.001 0.000 0.213 29 G HA3 -0.254 3.706 3.960 0.001 0.000 0.213 29 G C -0.058 174.577 174.900 -0.442 0.000 0.991 29 G CA -0.669 44.216 45.100 -0.359 0.000 0.653 29 G HN 0.152 nan 8.290 nan 0.000 0.518 30 F N 1.426 121.329 119.950 -0.078 0.000 2.350 30 F HA 0.477 5.005 4.527 0.001 0.000 0.365 30 F C 1.068 176.826 175.800 -0.070 0.000 1.122 30 F CA -0.839 57.116 58.000 -0.075 0.000 1.139 30 F CB 1.103 39.975 39.000 -0.213 0.000 1.220 30 F HN 0.014 nan 8.300 nan 0.000 0.499 31 N N 0.919 119.689 118.700 0.117 0.000 2.299 31 N HA -0.049 4.691 4.740 0.001 0.000 0.187 31 N C 0.153 175.720 175.510 0.096 0.000 1.099 31 N CA -0.017 53.078 53.050 0.074 0.000 0.867 31 N CB 0.100 38.607 38.487 0.034 0.000 0.974 31 N HN 0.254 nan 8.380 nan 0.000 0.477 32 N N 1.279 120.071 118.700 0.153 0.000 2.918 32 N HA 0.162 4.902 4.740 0.001 0.000 0.247 32 N C -1.697 173.929 175.510 0.193 0.000 1.117 32 N CA -0.063 53.074 53.050 0.145 0.000 1.005 32 N CB 0.282 38.856 38.487 0.147 0.000 1.297 32 N HN -0.208 nan 8.380 nan 0.000 0.513 33 V N 2.397 122.399 119.914 0.148 0.000 2.483 33 V HA 0.433 4.554 4.120 0.001 0.000 0.297 33 V C -0.079 176.113 176.094 0.163 0.000 1.027 33 V CA -0.882 61.520 62.300 0.169 0.000 0.855 33 V CB 1.915 33.785 31.823 0.079 0.000 0.995 33 V HN 0.343 nan 8.190 nan 0.000 0.424 34 E N 2.768 123.108 120.200 0.232 0.000 2.249 34 E HA 0.691 5.042 4.350 0.001 0.000 0.263 34 E C -0.889 175.807 176.600 0.160 0.000 0.950 34 E CA -0.674 55.852 56.400 0.211 0.000 0.827 34 E CB 2.808 32.712 29.700 0.340 0.000 1.220 34 E HN 0.729 nan 8.360 nan 0.000 0.411 35 E N -0.247 120.020 120.200 0.111 0.000 2.343 35 E HA 0.721 5.072 4.350 0.001 0.000 0.270 35 E C -1.319 175.309 176.600 0.046 0.000 0.895 35 E CA -0.940 55.505 56.400 0.074 0.000 0.767 35 E CB 2.329 32.066 29.700 0.063 0.000 1.248 35 E HN 0.467 nan 8.360 nan 0.000 0.440 36 A N 1.208 124.044 122.820 0.027 0.000 2.515 36 A HA 0.394 4.715 4.320 0.001 0.000 0.298 36 A C -0.214 177.376 177.584 0.010 0.000 1.059 36 A CA -0.710 51.331 52.037 0.006 0.000 0.698 36 A CB 1.040 20.024 19.000 -0.027 0.000 1.289 36 A HN 0.819 nan 8.150 nan 0.000 0.404 37 E N 0.255 120.458 120.200 0.006 0.000 2.481 37 E HA 0.315 4.666 4.350 0.001 0.000 0.198 37 E C -0.251 176.350 176.600 0.001 0.000 1.027 37 E CA 0.487 56.893 56.400 0.009 0.000 0.900 37 E CB 0.131 29.838 29.700 0.012 0.000 0.993 37 E HN 0.663 nan 8.360 nan 0.000 0.482 38 D N -1.899 118.494 120.400 -0.011 0.000 2.692 38 D HA 0.169 4.810 4.640 0.001 0.000 0.290 38 D C 0.856 177.133 176.300 -0.038 0.000 1.281 38 D CA -0.419 53.567 54.000 -0.023 0.000 0.804 38 D CB 0.222 41.010 40.800 -0.020 0.000 1.331 38 D HN -0.115 nan 8.370 nan 0.000 0.432 39 G N -0.551 108.217 108.800 -0.053 0.000 2.422 39 G HA2 -0.159 3.801 3.960 0.001 0.000 0.218 39 G HA3 -0.159 3.801 3.960 0.001 0.000 0.218 39 G C 1.284 176.149 174.900 -0.059 0.000 1.146 39 G CA 1.282 46.342 45.100 -0.067 0.000 0.769 39 G HN 0.313 nan 8.290 nan 0.000 0.547 40 V N 1.113 120.999 119.914 -0.047 0.000 2.307 40 V HA -0.148 3.973 4.120 0.001 0.000 0.245 40 V C 2.546 178.617 176.094 -0.037 0.000 1.045 40 V CA 2.128 64.404 62.300 -0.039 0.000 1.024 40 V CB -0.406 31.399 31.823 -0.029 0.000 0.651 40 V HN 0.352 nan 8.190 nan 0.000 0.449 41 D N 0.391 120.772 120.400 -0.032 0.000 2.123 41 D HA -0.175 4.465 4.640 0.001 0.000 0.196 41 D C 2.126 178.398 176.300 -0.047 0.000 0.992 41 D CA 1.793 55.777 54.000 -0.027 0.000 0.833 41 D CB -0.130 40.660 40.800 -0.017 0.000 0.954 41 D HN 0.371 nan 8.370 nan 0.000 0.455 42 A N 0.229 123.011 122.820 -0.063 0.000 1.877 42 A HA -0.101 4.219 4.320 0.001 0.000 0.216 42 A C 2.589 180.099 177.584 -0.122 0.000 1.186 42 A CA 1.264 53.238 52.037 -0.105 0.000 0.620 42 A CB -0.931 18.009 19.000 -0.101 0.000 0.822 42 A HN 0.357 nan 8.150 nan 0.000 0.443 43 L N -0.105 121.065 121.223 -0.089 0.000 2.079 43 L HA -0.236 4.105 4.340 0.001 0.000 0.210 43 L C 2.316 179.151 176.870 -0.058 0.000 1.081 43 L CA 1.241 56.035 54.840 -0.077 0.000 0.752 43 L CB -0.684 41.340 42.059 -0.059 0.000 0.896 43 L HN 0.379 nan 8.230 nan 0.000 0.433 44 N N 0.291 118.965 118.700 -0.043 0.000 2.104 44 N HA -0.175 4.565 4.740 0.001 0.000 0.190 44 N C 1.735 177.239 175.510 -0.010 0.000 1.024 44 N CA 1.294 54.332 53.050 -0.020 0.000 0.853 44 N CB -0.133 38.347 38.487 -0.012 0.000 1.008 44 N HN 0.406 nan 8.380 nan 0.000 0.424 45 K N 0.559 120.937 120.400 -0.037 0.000 2.062 45 K HA 0.051 4.372 4.320 0.001 0.000 0.205 45 K C 2.179 178.766 176.600 -0.021 0.000 1.051 45 K CA 0.562 56.840 56.287 -0.014 0.000 0.941 45 K CB -0.227 32.223 32.500 -0.084 0.000 0.719 45 K HN 0.121 nan 8.250 nan 0.000 0.440 46 L N 1.458 122.579 121.223 -0.170 0.000 2.083 46 L HA -0.201 4.140 4.340 0.001 0.000 0.209 46 L C 2.537 179.425 176.870 0.031 0.000 1.083 46 L CA 1.257 56.022 54.840 -0.125 0.000 0.752 46 L CB -0.370 41.587 42.059 -0.170 0.000 0.899 46 L HN 0.248 nan 8.230 nan 0.000 0.433 47 Q N -0.408 119.398 119.800 0.010 0.000 2.226 47 Q HA -0.173 4.168 4.340 0.001 0.000 0.204 47 Q C 2.334 178.366 176.000 0.053 0.000 0.975 47 Q CA 1.317 57.134 55.803 0.024 0.000 0.866 47 Q CB -0.184 28.558 28.738 0.007 0.000 0.915 47 Q HN 0.571 nan 8.270 nan 0.000 0.440 48 A N 0.708 123.578 122.820 0.083 0.000 2.121 48 A HA 0.175 4.495 4.320 0.001 0.000 0.218 48 A C 1.100 178.747 177.584 0.105 0.000 1.154 48 A CA 1.059 53.153 52.037 0.094 0.000 0.679 48 A CB -0.656 18.415 19.000 0.119 0.000 0.795 48 A HN 0.442 nan 8.150 nan 0.000 0.458 49 G N -3.418 105.472 108.800 0.151 0.000 2.795 49 G HA2 0.361 4.322 3.960 0.001 0.000 0.664 49 G HA3 0.361 4.322 3.960 0.001 0.000 0.664 49 G C 1.047 176.001 174.900 0.091 0.000 1.381 49 G CA 0.372 45.548 45.100 0.127 0.000 0.853 49 G HN 2.095 nan 8.290 nan 0.000 0.545 50 G N -1.980 106.832 108.800 0.020 0.000 2.234 50 G HA2 -0.124 3.837 3.960 0.001 0.000 0.235 50 G HA3 -0.124 3.837 3.960 0.001 0.000 0.235 50 G C 0.593 175.375 174.900 -0.197 0.000 0.997 50 G CA 0.966 45.994 45.100 -0.119 0.000 0.623 50 G HN 1.716 nan 8.290 nan 0.000 0.514 51 Y N 0.497 120.800 120.300 0.006 0.000 2.336 51 Y HA 0.460 5.011 4.550 0.001 0.000 0.331 51 Y C 1.639 177.524 175.900 -0.025 0.000 1.211 51 Y CA 0.947 59.047 58.100 -0.000 0.000 1.346 51 Y CB 1.529 39.989 38.460 -0.000 0.000 1.271 51 Y HN 0.153 nan 8.280 nan 0.000 0.538 52 G N 1.242 110.101 108.800 0.099 0.000 3.342 52 G HA2 0.230 4.191 3.960 0.001 0.000 0.252 52 G HA3 0.230 4.191 3.960 0.001 0.000 0.252 52 G C -1.019 173.868 174.900 -0.022 0.000 1.011 52 G CA 0.169 45.281 45.100 0.019 0.000 0.869 52 G HN 0.404 nan 8.290 nan 0.000 0.514 53 F N 0.274 120.074 119.950 -0.250 0.000 2.680 53 F HA 0.495 5.022 4.527 0.001 0.000 0.315 53 F C -1.594 174.075 175.800 -0.218 0.000 1.099 53 F CA -0.996 56.775 58.000 -0.382 0.000 1.033 53 F CB 1.670 40.088 39.000 -0.971 0.000 1.285 53 F HN -0.102 nan 8.300 nan 0.000 0.457 54 V N 6.309 126.245 119.914 0.036 0.000 2.540 54 V HA 0.566 4.687 4.120 0.001 0.000 0.302 54 V C -0.401 175.822 176.094 0.215 0.000 1.035 54 V CA -0.660 61.702 62.300 0.103 0.000 0.873 54 V CB 1.983 33.774 31.823 -0.054 0.000 0.992 54 V HN 0.563 nan 8.190 nan 0.000 0.428 55 I N 3.523 124.233 120.570 0.234 0.000 2.382 55 I HA 0.511 4.682 4.170 0.001 0.000 0.286 55 I C -0.145 176.044 176.117 0.119 0.000 1.002 55 I CA -0.061 61.358 61.300 0.199 0.000 1.135 55 I CB 1.851 39.971 38.000 0.200 0.000 1.288 55 I HN 0.615 nan 8.210 nan 0.000 0.448 56 S N 4.355 120.113 115.700 0.097 0.000 2.521 56 S HA 0.345 4.816 4.470 0.001 0.000 0.295 56 S C -0.768 173.902 174.600 0.118 0.000 1.098 56 S CA -0.669 57.577 58.200 0.076 0.000 0.999 56 S CB 1.683 64.894 63.200 0.019 0.000 1.034 56 S HN 0.657 nan 8.310 nan 0.000 0.483 57 D N 2.540 123.009 120.400 0.115 0.000 2.360 57 D HA 0.126 4.767 4.640 0.001 0.000 0.242 57 D C 0.809 177.213 176.300 0.174 0.000 1.184 57 D CA -0.312 53.785 54.000 0.163 0.000 0.930 57 D CB 0.385 41.259 40.800 0.124 0.000 1.161 57 D HN 0.640 nan 8.370 nan 0.000 0.447 58 W N 1.415 122.742 121.300 0.045 0.000 2.619 58 W HA 0.076 4.737 4.660 0.002 0.000 0.309 58 W C -0.098 176.434 176.519 0.021 0.000 1.126 58 W CA 0.104 57.468 57.345 0.030 0.000 1.472 58 W CB -0.094 29.386 29.460 0.032 0.000 1.164 58 W HN 0.303 nan 8.180 nan 0.000 0.503 59 N N 1.838 120.701 118.700 0.273 0.000 2.411 59 N HA 0.216 4.957 4.740 0.001 0.000 0.259 59 N C -0.546 175.002 175.510 0.064 0.000 1.103 59 N CA 0.701 53.838 53.050 0.145 0.000 0.954 59 N CB 0.931 39.528 38.487 0.183 0.000 1.085 59 N HN 0.051 nan 8.380 nan 0.000 0.485 60 M N 2.050 121.654 119.600 0.008 0.000 2.520 60 M HA 0.389 4.870 4.480 0.001 0.000 0.280 60 M C -2.577 173.715 176.300 -0.013 0.000 1.232 60 M CA -1.569 53.731 55.300 0.000 0.000 0.892 60 M CB 3.182 35.773 32.600 -0.015 0.000 1.728 60 M HN 0.196 nan 8.290 nan 0.000 0.475 61 P HA 0.341 nan 4.420 nan 0.000 0.276 61 P C -0.521 176.766 177.300 -0.021 0.000 1.261 61 P CA 0.079 63.173 63.100 -0.010 0.000 0.800 61 P CB 0.766 32.465 31.700 -0.002 0.000 1.066 62 N N -1.849 116.838 118.700 -0.021 0.000 1.771 62 N HA -0.222 4.518 4.740 0.001 0.000 0.215 62 N C 0.309 175.796 175.510 -0.038 0.000 0.901 62 N CA 1.958 54.993 53.050 -0.025 0.000 4.070 62 N CB -1.120 37.355 38.487 -0.021 0.000 0.698 62 N HN 0.621 nan 8.380 nan 0.000 0.274 63 M N 1.761 121.331 119.600 -0.050 0.000 2.265 63 M HA 0.155 4.636 4.480 0.001 0.000 0.262 63 M C -1.642 174.600 176.300 -0.096 0.000 1.026 63 M CA -0.543 54.714 55.300 -0.071 0.000 0.987 63 M CB 1.342 33.901 32.600 -0.069 0.000 1.937 63 M HN 0.199 nan 8.290 nan 0.000 0.481 64 D N 3.029 123.349 120.400 -0.132 0.000 2.414 64 D HA 0.367 5.008 4.640 0.001 0.000 0.251 64 D C 1.183 177.320 176.300 -0.271 0.000 1.252 64 D CA 0.140 54.023 54.000 -0.195 0.000 0.999 64 D CB 0.355 41.011 40.800 -0.240 0.000 1.093 64 D HN 0.640 nan 8.370 nan 0.000 0.515 65 G N -0.851 107.725 108.800 -0.372 0.000 2.422 65 G HA2 -0.219 3.742 3.960 0.001 0.000 0.218 65 G HA3 -0.219 3.742 3.960 0.001 0.000 0.218 65 G C 1.284 175.896 174.900 -0.481 0.000 1.146 65 G CA 0.895 45.770 45.100 -0.375 0.000 0.769 65 G HN 0.408 nan 8.290 nan 0.000 0.547 66 L N 0.621 121.373 121.223 -0.785 0.000 2.027 66 L HA 0.086 4.427 4.340 0.001 0.000 0.206 66 L C 2.581 179.267 176.870 -0.307 0.000 1.074 66 L CA 2.353 56.829 54.840 -0.606 0.000 0.745 66 L CB -0.597 41.040 42.059 -0.703 0.000 0.898 66 L HN 0.260 nan 8.230 nan 0.000 0.433 67 E N -0.483 119.555 120.200 -0.269 0.000 2.077 67 E HA -0.239 4.111 4.350 0.001 0.000 0.193 67 E C 2.084 178.599 176.600 -0.142 0.000 0.989 67 E CA 1.574 57.874 56.400 -0.166 0.000 0.800 67 E CB -0.570 29.045 29.700 -0.140 0.000 0.746 67 E HN 0.420 nan 8.360 nan 0.000 0.452 68 L N 0.096 121.223 121.223 -0.160 0.000 2.012 68 L HA -0.106 4.235 4.340 0.001 0.000 0.210 68 L C 2.227 179.027 176.870 -0.117 0.000 1.073 68 L CA 1.818 56.581 54.840 -0.127 0.000 0.748 68 L CB -0.936 41.047 42.059 -0.128 0.000 0.891 68 L HN 0.369 nan 8.230 nan 0.000 0.431 69 L N -0.240 120.903 121.223 -0.134 0.000 2.017 69 L HA -0.213 4.128 4.340 0.001 0.000 0.208 69 L C 2.470 179.288 176.870 -0.088 0.000 1.073 69 L CA 1.908 56.685 54.840 -0.106 0.000 0.745 69 L CB -0.797 41.200 42.059 -0.105 0.000 0.894 69 L HN 0.277 nan 8.230 nan 0.000 0.432 70 K N -1.207 119.138 120.400 -0.092 0.000 2.057 70 K HA -0.139 4.182 4.320 0.001 0.000 0.207 70 K C 1.878 178.441 176.600 -0.062 0.000 1.049 70 K CA 1.945 58.190 56.287 -0.069 0.000 0.931 70 K CB -0.372 32.086 32.500 -0.069 0.000 0.714 70 K HN 0.431 nan 8.250 nan 0.000 0.440 71 T N 1.575 116.087 114.554 -0.069 0.000 2.737 71 T HA -0.086 4.265 4.350 0.001 0.000 0.265 71 T C 1.911 176.577 174.700 -0.057 0.000 1.038 71 T CA 1.068 63.132 62.100 -0.059 0.000 1.144 71 T CB -0.176 68.654 68.868 -0.063 0.000 0.866 71 T HN 0.120 nan 8.240 nan 0.000 0.434 72 I N 0.668 121.198 120.570 -0.066 0.000 2.163 72 I HA -0.190 3.981 4.170 0.001 0.000 0.243 72 I C 2.777 178.860 176.117 -0.056 0.000 1.085 72 I CA 1.163 62.424 61.300 -0.065 0.000 1.347 72 I CB -0.225 37.727 38.000 -0.079 0.000 1.044 72 I HN 0.043 nan 8.210 nan 0.000 0.408 73 R N 0.673 121.139 120.500 -0.056 0.000 2.148 73 R HA -0.022 4.319 4.340 0.001 0.000 0.227 73 R C 2.091 178.368 176.300 -0.038 0.000 1.103 73 R CA 1.312 57.384 56.100 -0.048 0.000 0.983 73 R CB -0.687 29.585 30.300 -0.045 0.000 0.874 73 R HN 0.379 nan 8.270 nan 0.000 0.451 74 A N 0.610 123.407 122.820 -0.038 0.000 2.123 74 A HA -0.038 4.283 4.320 0.001 0.000 0.214 74 A C 0.703 178.270 177.584 -0.028 0.000 1.152 74 A CA 0.034 52.052 52.037 -0.031 0.000 0.728 74 A CB 0.016 18.998 19.000 -0.031 0.000 0.814 74 A HN 0.087 nan 8.150 nan 0.000 0.464 75 D N -0.101 120.281 120.400 -0.031 0.000 2.295 75 D HA 0.316 4.957 4.640 0.001 0.000 0.248 75 D C 1.350 177.635 176.300 -0.024 0.000 1.154 75 D CA 0.459 54.443 54.000 -0.027 0.000 0.857 75 D CB 1.463 42.245 40.800 -0.029 0.000 1.117 75 D HN 0.085 nan 8.370 nan 0.000 0.468 76 G N 3.315 112.104 108.800 -0.019 0.000 2.469 76 G HA2 -0.287 3.674 3.960 0.001 0.000 0.219 76 G HA3 -0.287 3.674 3.960 0.001 0.000 0.219 76 G C 1.308 176.199 174.900 -0.015 0.000 1.150 76 G CA 1.055 46.145 45.100 -0.016 0.000 0.763 76 G HN 0.598 nan 8.290 nan 0.000 0.561 77 A N -0.148 122.665 122.820 -0.012 0.000 2.067 77 A HA 0.345 4.666 4.320 0.001 0.000 0.217 77 A C 2.270 179.848 177.584 -0.011 0.000 1.156 77 A CA 1.178 53.210 52.037 -0.008 0.000 0.683 77 A CB -0.109 18.890 19.000 -0.002 0.000 0.808 77 A HN 0.408 nan 8.150 nan 0.000 0.455 78 M N -0.386 119.202 119.600 -0.020 0.000 2.367 78 M HA 0.008 4.489 4.480 0.001 0.000 0.256 78 M C 2.014 178.288 176.300 -0.042 0.000 1.091 78 M CA 0.808 56.091 55.300 -0.029 0.000 1.049 78 M CB 0.105 32.683 32.600 -0.037 0.000 1.406 78 M HN 0.488 nan 8.290 nan 0.000 0.498 79 S N 1.460 117.137 115.700 -0.038 0.000 2.402 79 S HA -0.138 4.333 4.470 0.001 0.000 0.233 79 S C 1.842 176.410 174.600 -0.053 0.000 1.030 79 S CA 1.326 59.499 58.200 -0.044 0.000 1.003 79 S CB -0.488 62.691 63.200 -0.034 0.000 0.813 79 S HN 0.487 nan 8.310 nan 0.000 0.477 80 A N 0.663 123.454 122.820 -0.049 0.000 2.238 80 A HA 0.476 4.796 4.320 0.001 0.000 0.208 80 A C 0.810 178.343 177.584 -0.085 0.000 1.177 80 A CA -0.277 51.727 52.037 -0.056 0.000 0.804 80 A CB -0.444 18.533 19.000 -0.038 0.000 0.823 80 A HN 0.551 nan 8.150 nan 0.000 0.482 81 L N 1.244 122.407 121.223 -0.099 0.000 2.455 81 L HA 0.173 4.514 4.340 0.001 0.000 0.272 81 L C -2.307 174.414 176.870 -0.248 0.000 1.174 81 L CA -1.658 53.091 54.840 -0.151 0.000 0.869 81 L CB 0.656 42.639 42.059 -0.127 0.000 1.130 81 L HN 0.060 nan 8.230 nan 0.000 0.474 82 P HA 0.093 nan 4.420 nan 0.000 0.271 82 P C -1.039 175.839 177.300 -0.703 0.000 1.220 82 P CA -0.041 62.671 63.100 -0.646 0.000 0.768 82 P CB 0.912 31.935 31.700 -1.128 0.000 0.848 83 V N 5.292 124.940 119.914 -0.444 0.000 2.443 83 V HA 0.271 4.392 4.120 0.001 0.000 0.293 83 V C -0.306 175.698 176.094 -0.150 0.000 1.021 83 V CA -0.655 61.486 62.300 -0.265 0.000 0.848 83 V CB 1.674 33.411 31.823 -0.143 0.000 0.998 83 V HN 0.342 nan 8.190 nan 0.000 0.424 84 L N 6.765 127.973 121.223 -0.026 0.000 2.265 84 L HA 0.623 4.964 4.340 0.001 0.000 0.289 84 L C -0.179 176.747 176.870 0.093 0.000 1.033 84 L CA 0.110 54.994 54.840 0.073 0.000 0.814 84 L CB 1.140 43.316 42.059 0.194 0.000 1.203 84 L HN 0.498 nan 8.230 nan 0.000 0.423 85 M N 5.274 124.949 119.600 0.126 0.000 2.277 85 M HA 0.374 4.855 4.480 0.001 0.000 0.350 85 M C -0.642 175.783 176.300 0.209 0.000 1.180 85 M CA -0.515 54.902 55.300 0.195 0.000 1.103 85 M CB 1.532 34.307 32.600 0.292 0.000 1.577 85 M HN 0.252 nan 8.290 nan 0.000 0.459 86 V N 3.106 123.158 119.914 0.231 0.000 2.333 86 V HA 0.404 4.525 4.120 0.001 0.000 0.274 86 V C 0.450 176.707 176.094 0.272 0.000 1.028 86 V CA -0.564 61.875 62.300 0.231 0.000 0.851 86 V CB 1.069 33.047 31.823 0.258 0.000 1.000 86 V HN 0.998 nan 8.190 nan 0.000 0.456 87 T N 2.448 117.120 114.554 0.196 0.000 2.945 87 T HA 0.849 5.200 4.350 0.001 0.000 0.286 87 T C 0.067 174.785 174.700 0.030 0.000 1.025 87 T CA -0.474 61.643 62.100 0.029 0.000 1.039 87 T CB 1.980 70.768 68.868 -0.134 0.000 1.068 87 T HN 0.836 nan 8.240 nan 0.000 0.497 88 A N 0.975 123.753 122.820 -0.070 0.000 2.304 88 A HA 0.465 4.785 4.320 0.001 0.000 0.271 88 A C 0.415 177.977 177.584 -0.036 0.000 1.091 88 A CA -0.739 51.280 52.037 -0.030 0.000 0.812 88 A CB -0.079 18.890 19.000 -0.053 0.000 1.056 88 A HN 1.008 nan 8.150 nan 0.000 0.489 89 E N 0.850 121.046 120.200 -0.006 0.000 2.452 89 E HA 0.291 4.642 4.350 0.001 0.000 0.261 89 E C 0.800 177.380 176.600 -0.033 0.000 0.987 89 E CA 0.731 57.128 56.400 -0.005 0.000 0.926 89 E CB 0.063 29.764 29.700 0.002 0.000 0.934 89 E HN 1.852 nan 8.360 nan 0.000 0.452 90 A N 4.106 126.905 122.820 -0.035 0.000 2.979 90 A HA -0.164 4.156 4.320 0.001 0.000 0.260 90 A C -0.023 177.511 177.584 -0.083 0.000 1.282 90 A CA 1.253 53.260 52.037 -0.049 0.000 0.971 90 A CB -1.211 17.768 19.000 -0.036 0.000 1.124 90 A HN 0.521 nan 8.150 nan 0.000 0.826 91 K N 0.331 120.656 120.400 -0.125 0.000 2.403 91 K HA 0.280 4.601 4.320 0.001 0.000 0.235 91 K C 0.900 177.368 176.600 -0.219 0.000 1.142 91 K CA -0.458 55.717 56.287 -0.187 0.000 1.114 91 K CB 0.647 32.981 32.500 -0.277 0.000 1.777 91 K HN 0.392 nan 8.250 nan 0.000 0.424 92 K N 0.889 121.193 120.400 -0.160 0.000 2.097 92 K HA -0.117 4.204 4.320 0.001 0.000 0.206 92 K C 1.192 177.683 176.600 -0.183 0.000 1.049 92 K CA 1.105 57.295 56.287 -0.162 0.000 0.933 92 K CB 0.411 32.847 32.500 -0.107 0.000 0.717 92 K HN 0.326 nan 8.250 nan 0.000 0.442 93 E N 0.902 121.006 120.200 -0.160 0.000 2.204 93 E HA -0.110 4.241 4.350 0.001 0.000 0.194 93 E C 1.602 178.094 176.600 -0.179 0.000 0.989 93 E CA 0.619 56.939 56.400 -0.133 0.000 0.824 93 E CB -0.239 29.410 29.700 -0.086 0.000 0.756 93 E HN 0.270 nan 8.360 nan 0.000 0.477 94 N N 0.803 119.303 118.700 -0.334 0.000 2.188 94 N HA -0.058 4.683 4.740 0.001 0.000 0.184 94 N C 2.009 177.252 175.510 -0.445 0.000 1.018 94 N CA 0.581 53.265 53.050 -0.610 0.000 0.858 94 N CB -0.188 37.555 38.487 -1.241 0.000 0.989 94 N HN 0.234 nan 8.380 nan 0.000 0.426 95 I N 0.697 121.031 120.570 -0.392 0.000 2.252 95 I HA -0.193 3.978 4.170 0.001 0.000 0.245 95 I C 1.894 177.861 176.117 -0.249 0.000 1.102 95 I CA 0.836 61.886 61.300 -0.416 0.000 1.385 95 I CB -0.148 37.468 38.000 -0.640 0.000 1.064 95 I HN 0.033 nan 8.210 nan 0.000 0.414 96 I N 0.767 121.229 120.570 -0.180 0.000 2.202 96 I HA -0.264 3.906 4.170 0.001 0.000 0.242 96 I C 2.814 178.917 176.117 -0.023 0.000 1.091 96 I CA 1.350 62.595 61.300 -0.093 0.000 1.368 96 I CB -0.519 37.435 38.000 -0.076 0.000 1.058 96 I HN 0.160 nan 8.210 nan 0.000 0.410 97 A N 0.788 123.619 122.820 0.017 0.000 1.933 97 A HA -0.164 4.156 4.320 0.001 0.000 0.218 97 A C 2.536 180.208 177.584 0.147 0.000 1.175 97 A CA 1.894 53.992 52.037 0.103 0.000 0.628 97 A CB -0.811 18.304 19.000 0.193 0.000 0.814 97 A HN 0.440 nan 8.150 nan 0.000 0.444 98 A N -0.129 122.810 122.820 0.197 0.000 1.877 98 A HA 0.171 4.492 4.320 0.001 0.000 0.216 98 A C 2.523 180.161 177.584 0.090 0.000 1.186 98 A CA 2.087 54.246 52.037 0.204 0.000 0.620 98 A CB -1.053 18.111 19.000 0.274 0.000 0.822 98 A HN 1.053 nan 8.150 nan 0.000 0.443 99 A N -1.086 121.759 122.820 0.042 0.000 1.902 99 A HA -0.191 4.129 4.320 0.001 0.000 0.217 99 A C 2.134 179.731 177.584 0.021 0.000 1.181 99 A CA 1.661 53.715 52.037 0.027 0.000 0.623 99 A CB -0.507 18.494 19.000 0.002 0.000 0.818 99 A HN 0.513 nan 8.150 nan 0.000 0.443 100 Q N -0.582 119.230 119.800 0.019 0.000 2.084 100 Q HA -0.123 4.218 4.340 0.001 0.000 0.202 100 Q C 2.299 178.306 176.000 0.012 0.000 0.978 100 Q CA 1.622 57.433 55.803 0.014 0.000 0.844 100 Q CB -0.647 28.100 28.738 0.015 0.000 0.898 100 Q HN 0.665 nan 8.270 nan 0.000 0.426 101 A N -0.368 122.464 122.820 0.021 0.000 2.168 101 A HA 0.207 4.528 4.320 0.001 0.000 0.215 101 A C 1.470 179.050 177.584 -0.006 0.000 1.152 101 A CA 1.319 53.359 52.037 0.006 0.000 0.716 101 A CB -0.183 18.820 19.000 0.005 0.000 0.794 101 A HN 0.478 nan 8.150 nan 0.000 0.465 102 G N -2.490 106.311 108.800 0.001 0.000 2.154 102 G HA2 0.199 4.160 3.960 0.001 0.000 0.186 102 G HA3 0.199 4.160 3.960 0.001 0.000 0.186 102 G C 0.343 175.234 174.900 -0.015 0.000 1.000 102 G CA 0.078 45.172 45.100 -0.011 0.000 0.664 102 G HN 1.493 nan 8.290 nan 0.000 0.513 103 A N 0.363 123.189 122.820 0.009 0.000 2.531 103 A HA 0.636 4.956 4.320 0.001 0.000 0.236 103 A C 1.614 179.195 177.584 -0.005 0.000 1.062 103 A CA 1.265 53.309 52.037 0.011 0.000 0.760 103 A CB 0.360 19.405 19.000 0.076 0.000 0.995 103 A HN 1.002 nan 8.150 nan 0.000 0.501 104 S N 0.642 116.309 115.700 -0.055 0.000 2.461 104 S HA 0.329 4.800 4.470 0.001 0.000 0.228 104 S C 0.953 175.536 174.600 -0.029 0.000 1.005 104 S CA 0.874 59.028 58.200 -0.077 0.000 0.942 104 S CB -0.130 62.957 63.200 -0.188 0.000 0.776 104 S HN 1.529 nan 8.310 nan 0.000 0.514 105 G N -0.099 108.711 108.800 0.017 0.000 2.342 105 G HA2 0.524 4.485 3.960 0.001 0.000 0.297 105 G HA3 0.524 4.485 3.960 0.001 0.000 0.297 105 G C -1.978 173.007 174.900 0.141 0.000 1.313 105 G CA -0.766 44.367 45.100 0.055 0.000 0.830 105 G HN 0.259 nan 8.290 nan 0.000 0.506 106 Y N -2.369 117.927 120.300 -0.006 0.000 2.625 106 Y HA 0.857 5.407 4.550 0.000 0.000 0.338 106 Y C -1.406 174.478 175.900 -0.028 0.000 1.123 106 Y CA -1.793 56.309 58.100 0.004 0.000 1.046 106 Y CB 1.899 40.368 38.460 0.016 0.000 1.299 106 Y HN 1.054 nan 8.280 nan 0.000 0.464 107 V N 2.424 122.325 119.914 -0.021 0.000 2.777 107 V HA 0.604 4.724 4.120 0.001 0.000 0.306 107 V C -1.552 174.618 176.094 0.125 0.000 1.112 107 V CA -0.750 61.470 62.300 -0.135 0.000 0.917 107 V CB 1.959 33.566 31.823 -0.359 0.000 1.018 107 V HN 0.864 nan 8.190 nan 0.000 0.426 108 V N 6.474 126.500 119.914 0.187 0.000 2.498 108 V HA 0.421 4.542 4.120 0.001 0.000 0.279 108 V C 0.222 176.509 176.094 0.321 0.000 1.048 108 V CA -0.436 62.004 62.300 0.234 0.000 0.967 108 V CB 1.401 33.333 31.823 0.183 0.000 0.988 108 V HN 0.905 nan 8.190 nan 0.000 0.473 109 K N 7.410 127.979 120.400 0.282 0.000 2.156 109 K HA 0.477 4.798 4.320 0.001 0.000 0.271 109 K C -2.438 174.190 176.600 0.047 0.000 0.995 109 K CA -1.735 54.663 56.287 0.184 0.000 0.890 109 K CB 1.476 34.061 32.500 0.141 0.000 1.073 109 K HN 0.473 nan 8.250 nan 0.000 0.454 110 P HA 0.126 nan 4.420 nan 0.000 0.276 110 P C -1.200 176.060 177.300 -0.067 0.000 1.230 110 P CA -0.224 62.781 63.100 -0.158 0.000 0.776 110 P CB 0.279 31.896 31.700 -0.139 0.000 0.888 111 F N -0.686 119.271 119.950 0.011 0.000 2.579 111 F HA 0.713 5.241 4.527 0.001 0.000 0.324 111 F C 0.387 176.188 175.800 0.002 0.000 1.058 111 F CA -1.138 56.865 58.000 0.005 0.000 0.944 111 F CB 0.650 39.651 39.000 0.002 0.000 1.245 111 F HN 0.304 nan 8.300 nan 0.000 0.477 112 T N -1.531 113.164 114.554 0.235 0.000 2.897 112 T HA 0.611 4.962 4.350 0.001 0.000 0.278 112 T C 1.039 175.861 174.700 0.202 0.000 0.981 112 T CA -0.237 61.948 62.100 0.143 0.000 0.973 112 T CB 1.409 70.325 68.868 0.080 0.000 1.092 112 T HN 0.991 nan 8.240 nan 0.000 0.543 113 A N 0.522 123.417 122.820 0.125 0.000 1.933 113 A HA 0.208 4.529 4.320 0.001 0.000 0.218 113 A C 2.577 180.206 177.584 0.074 0.000 1.175 113 A CA 1.742 53.843 52.037 0.106 0.000 0.628 113 A CB -1.533 17.506 19.000 0.065 0.000 0.814 113 A HN 1.197 nan 8.150 nan 0.000 0.444 114 A N -0.996 121.861 122.820 0.061 0.000 1.873 114 A HA -0.072 4.249 4.320 0.001 0.000 0.215 114 A C 2.316 179.917 177.584 0.029 0.000 1.186 114 A CA 2.256 54.317 52.037 0.040 0.000 0.616 114 A CB -1.231 17.789 19.000 0.033 0.000 0.823 114 A HN 0.414 nan 8.150 nan 0.000 0.442 115 T N 0.055 114.635 114.554 0.043 0.000 2.708 115 T HA -0.128 4.223 4.350 0.001 0.000 0.266 115 T C 1.866 176.537 174.700 -0.048 0.000 1.037 115 T CA 1.529 63.636 62.100 0.012 0.000 1.146 115 T CB -0.377 68.527 68.868 0.060 0.000 0.865 115 T HN 0.330 nan 8.240 nan 0.000 0.435 116 L N 1.167 122.365 121.223 -0.041 0.000 2.046 116 L HA -0.034 4.307 4.340 0.001 0.000 0.208 116 L C 2.505 179.321 176.870 -0.091 0.000 1.077 116 L CA 1.857 56.604 54.840 -0.155 0.000 0.747 116 L CB -0.433 41.540 42.059 -0.143 0.000 0.896 116 L HN 0.258 nan 8.230 nan 0.000 0.432 117 E N -0.641 119.548 120.200 -0.018 0.000 2.110 117 E HA -0.298 4.052 4.350 0.001 0.000 0.193 117 E C 2.074 178.682 176.600 0.014 0.000 0.988 117 E CA 1.343 57.755 56.400 0.020 0.000 0.804 117 E CB -0.139 29.590 29.700 0.048 0.000 0.745 117 E HN 0.688 nan 8.360 nan 0.000 0.458 118 E N 0.390 120.585 120.200 -0.009 0.000 2.031 118 E HA -0.229 4.122 4.350 0.001 0.000 0.193 118 E C 1.930 178.500 176.600 -0.049 0.000 0.994 118 E CA 1.057 57.448 56.400 -0.015 0.000 0.800 118 E CB 0.097 29.783 29.700 -0.023 0.000 0.752 118 E HN 0.028 nan 8.360 nan 0.000 0.447 119 K N 0.571 120.910 120.400 -0.100 0.000 2.103 119 K HA -0.146 4.175 4.320 0.001 0.000 0.207 119 K C 2.326 178.849 176.600 -0.128 0.000 1.048 119 K CA 0.970 57.173 56.287 -0.140 0.000 0.930 119 K CB -0.484 31.895 32.500 -0.202 0.000 0.716 119 K HN 0.321 nan 8.250 nan 0.000 0.444 120 L N 1.073 122.210 121.223 -0.143 0.000 2.056 120 L HA -0.160 4.181 4.340 0.001 0.000 0.207 120 L C 2.128 178.858 176.870 -0.233 0.000 1.078 120 L CA 0.944 55.624 54.840 -0.267 0.000 0.749 120 L CB -0.520 41.410 42.059 -0.215 0.000 0.901 120 L HN 0.180 nan 8.230 nan 0.000 0.433 121 N N 0.487 119.200 118.700 0.021 0.000 2.166 121 N HA -0.170 4.570 4.740 0.001 0.000 0.186 121 N C 1.771 177.338 175.510 0.096 0.000 1.019 121 N CA 1.221 54.368 53.050 0.162 0.000 0.856 121 N CB -0.075 38.497 38.487 0.141 0.000 0.993 121 N HN 0.368 nan 8.380 nan 0.000 0.426 122 K N 0.669 121.076 120.400 0.011 0.000 2.026 122 K HA -0.043 4.277 4.320 0.001 0.000 0.208 122 K C 2.146 178.745 176.600 -0.001 0.000 1.048 122 K CA 0.906 57.195 56.287 0.004 0.000 0.929 122 K CB -0.124 32.357 32.500 -0.032 0.000 0.713 122 K HN 0.167 nan 8.250 nan 0.000 0.439 123 I N 0.211 120.741 120.570 -0.066 0.000 2.202 123 I HA -0.258 3.913 4.170 0.001 0.000 0.242 123 I C 2.014 178.130 176.117 -0.002 0.000 1.091 123 I CA 1.138 62.390 61.300 -0.081 0.000 1.368 123 I CB -0.312 37.611 38.000 -0.128 0.000 1.058 123 I HN -0.002 nan 8.210 nan 0.000 0.410 124 F N 1.352 121.382 119.950 0.134 0.000 2.095 124 F HA -0.223 4.305 4.527 0.002 0.000 0.298 124 F C 2.669 178.511 175.800 0.070 0.000 1.104 124 F CA 1.310 59.379 58.000 0.114 0.000 1.232 124 F CB -0.898 38.176 39.000 0.124 0.000 0.987 124 F HN 0.100 nan 8.300 nan 0.000 0.475 125 E N 0.126 120.471 120.200 0.241 0.000 2.072 125 E HA -0.197 4.153 4.350 0.001 0.000 0.191 125 E C 2.299 178.956 176.600 0.095 0.000 0.985 125 E CA 0.811 57.296 56.400 0.142 0.000 0.801 125 E CB -0.349 29.415 29.700 0.105 0.000 0.750 125 E HN 0.372 nan 8.360 nan 0.000 0.452 126 K N 0.770 121.214 120.400 0.072 0.000 2.002 126 K HA -0.084 4.236 4.320 0.001 0.000 0.209 126 K C 2.141 178.766 176.600 0.041 0.000 1.048 126 K CA 0.897 57.209 56.287 0.042 0.000 0.930 126 K CB -0.086 32.425 32.500 0.018 0.000 0.714 126 K HN 0.119 nan 8.250 nan 0.000 0.438 127 L N -0.047 121.208 121.223 0.053 0.000 2.599 127 L HA 0.109 4.450 4.340 0.001 0.000 0.230 127 L C 0.765 177.676 176.870 0.067 0.000 1.141 127 L CA 0.340 55.207 54.840 0.045 0.000 0.877 127 L CB -0.262 41.816 42.059 0.031 0.000 1.009 127 L HN 0.379 nan 8.230 nan 0.000 0.447 128 G N 1.317 110.170 108.800 0.088 0.000 2.385 128 G HA2 -0.268 3.693 3.960 0.001 0.000 0.294 128 G HA3 -0.268 3.693 3.960 0.001 0.000 0.294 128 G C -0.157 174.798 174.900 0.092 0.000 1.070 128 G CA 0.173 45.322 45.100 0.081 0.000 1.172 128 G HN 0.251 nan 8.290 nan 0.000 0.516 129 M N 0.000 119.686 119.600 0.143 0.000 2.572 129 M HA 0.000 4.481 4.480 0.001 0.000 0.227 129 M CA 0.000 55.370 55.300 0.116 0.000 0.988 129 M CB 0.000 32.748 32.600 0.247 0.000 1.302 129 M HN 0.000 nan 8.290 nan 0.000 0.411