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 3i9c_1_K DATA FIRST_RESID 1 DATA SEQUENCE MKVILLEPLE NLGDVGQVVD VKPGYARNYL LPRGLAVLAT ESNLKALEAR DATA SEQUENCE IRAQAKRLAE RKAEAERLKE ILENLTLTIP VRAGETKIYG SVTAKDIAEA DATA SEQUENCE LSRQHGVTID PKRLALEKPI KELGEYVLTY KPHPEVPIQL KVSVVA 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 0.031 0.000 1.140 1 M CA 0.000 55.316 55.300 0.027 0.000 0.988 1 M CB 0.000 32.620 32.600 0.033 0.000 1.302 2 K N 1.887 122.302 120.400 0.024 0.000 2.168 2 K HA 0.778 5.098 4.320 0.000 0.000 0.258 2 K C -0.014 176.600 176.600 0.024 0.000 1.010 2 K CA -0.531 55.771 56.287 0.024 0.000 0.929 2 K CB 1.442 33.952 32.500 0.017 0.000 0.998 2 K HN 0.413 nan 8.250 nan 0.000 0.479 3 V N -2.603 117.326 119.914 0.025 0.000 3.253 3 V HA 0.514 4.634 4.120 0.000 0.000 0.300 3 V C -0.922 175.183 176.094 0.017 0.000 1.398 3 V CA -1.344 60.968 62.300 0.020 0.000 1.067 3 V CB 1.204 33.041 31.823 0.024 0.000 1.102 3 V HN 0.760 nan 8.190 nan 0.000 0.455 4 I N 1.808 122.385 120.570 0.011 0.000 2.354 4 I HA 0.487 4.657 4.170 0.000 0.000 0.292 4 I C -0.799 175.322 176.117 0.006 0.000 0.989 4 I CA -0.620 60.684 61.300 0.008 0.000 1.188 4 I CB 1.482 39.484 38.000 0.003 0.000 1.342 4 I HN 0.409 nan 8.210 nan 0.000 0.457 5 L N 6.787 128.016 121.223 0.011 0.000 2.395 5 L HA 0.173 4.513 4.340 0.000 0.000 0.269 5 L C 0.526 177.396 176.870 0.001 0.000 1.133 5 L CA 0.219 55.065 54.840 0.010 0.000 0.812 5 L CB 0.765 42.836 42.059 0.020 0.000 1.125 5 L HN 0.518 nan 8.230 nan 0.000 0.452 6 L N 0.914 122.133 121.223 -0.006 0.000 2.966 6 L HA 0.363 4.703 4.340 0.000 0.000 0.262 6 L C 0.130 176.996 176.870 -0.007 0.000 1.165 6 L CA 0.178 55.012 54.840 -0.010 0.000 0.978 6 L CB -0.069 41.978 42.059 -0.019 0.000 1.337 6 L HN 0.652 nan 8.230 nan 0.000 0.563 7 E N 0.273 120.472 120.200 -0.002 0.000 2.392 7 E HA 0.476 4.826 4.350 0.000 0.000 0.269 7 E C -2.383 174.226 176.600 0.015 0.000 0.924 7 E CA -1.838 54.565 56.400 0.004 0.000 0.784 7 E CB 2.414 32.115 29.700 0.000 0.000 1.292 7 E HN -0.246 nan 8.360 nan 0.000 0.447 8 P HA 0.145 nan 4.420 nan 0.000 0.249 8 P C -0.032 177.287 177.300 0.031 0.000 1.583 8 P CA -0.136 62.977 63.100 0.021 0.000 0.988 8 P CB -0.556 31.154 31.700 0.017 0.000 1.530 9 L N -2.202 119.047 121.223 0.043 0.000 2.559 9 L HA 0.197 4.537 4.340 0.000 0.000 0.282 9 L C 0.678 177.584 176.870 0.060 0.000 1.232 9 L CA -0.021 54.858 54.840 0.064 0.000 0.885 9 L CB -0.054 42.063 42.059 0.098 0.000 1.131 9 L HN -0.125 nan 8.230 nan 0.000 0.498 10 E N 2.847 123.080 120.200 0.056 0.000 2.485 10 E HA -0.209 4.141 4.350 0.000 0.000 0.266 10 E C 0.593 177.212 176.600 0.031 0.000 1.137 10 E CA 0.521 56.944 56.400 0.038 0.000 1.010 10 E CB 0.153 29.873 29.700 0.033 0.000 0.986 10 E HN 0.864 nan 8.360 nan 0.000 0.460 11 N N 0.752 119.460 118.700 0.013 0.000 2.696 11 N HA -0.248 4.492 4.740 0.000 0.000 0.254 11 N C -0.084 175.426 175.510 0.001 0.000 0.988 11 N CA 0.717 53.766 53.050 -0.002 0.000 0.775 11 N CB -0.635 37.840 38.487 -0.019 0.000 0.933 11 N HN 0.349 nan 8.380 nan 0.000 0.539 12 L N -2.408 118.826 121.223 0.018 0.000 4.114 12 L HA 0.367 4.707 4.340 0.000 0.000 0.398 12 L C 0.951 177.838 176.870 0.027 0.000 1.159 12 L CA 1.090 55.946 54.840 0.028 0.000 1.399 12 L CB 0.253 42.347 42.059 0.059 0.000 1.605 12 L HN 0.422 nan 8.230 nan 0.000 0.629 13 G N -0.042 108.771 108.800 0.022 0.000 2.725 13 G HA2 -0.191 3.769 3.960 0.000 0.000 0.220 13 G HA3 -0.191 3.769 3.960 0.000 0.000 0.220 13 G C -0.519 174.393 174.900 0.020 0.000 1.357 13 G CA -0.088 45.022 45.100 0.018 0.000 0.866 13 G HN 0.185 nan 8.290 nan 0.000 0.548 14 D N -1.029 119.380 120.400 0.015 0.000 2.430 14 D HA 0.453 5.093 4.640 0.000 0.000 0.285 14 D C 1.326 177.633 176.300 0.012 0.000 1.210 14 D CA -0.023 53.985 54.000 0.013 0.000 1.080 14 D CB 0.092 40.897 40.800 0.009 0.000 1.134 14 D HN 0.438 nan 8.370 nan 0.000 0.562 15 V N -0.446 119.473 119.914 0.008 0.000 3.441 15 V HA 0.293 4.413 4.120 0.000 0.000 0.300 15 V C 1.560 177.656 176.094 0.005 0.000 1.091 15 V CA 0.299 62.603 62.300 0.006 0.000 1.099 15 V CB 0.495 32.319 31.823 0.002 0.000 1.138 15 V HN 0.903 nan 8.190 nan 0.000 0.471 16 G N 1.207 110.008 108.800 0.003 0.000 2.402 16 G HA2 -0.310 3.650 3.960 0.000 0.000 0.300 16 G HA3 -0.310 3.650 3.960 0.000 0.000 0.300 16 G C 0.204 175.106 174.900 0.004 0.000 0.987 16 G CA 1.046 46.148 45.100 0.002 0.000 0.881 16 G HN 0.790 nan 8.290 nan 0.000 0.512 17 Q N -0.448 119.357 119.800 0.008 0.000 2.394 17 Q HA 0.495 4.835 4.340 0.000 0.000 0.259 17 Q C -0.085 175.922 176.000 0.012 0.000 1.021 17 Q CA -0.753 55.056 55.803 0.010 0.000 0.805 17 Q CB 1.414 30.159 28.738 0.012 0.000 1.226 17 Q HN 0.101 nan 8.270 nan 0.000 0.476 18 V N 5.044 124.964 119.914 0.010 0.000 2.397 18 V HA 0.183 4.303 4.120 0.000 0.000 0.262 18 V C -0.272 175.831 176.094 0.014 0.000 1.047 18 V CA -0.031 62.276 62.300 0.012 0.000 1.003 18 V CB 0.859 32.687 31.823 0.009 0.000 1.037 18 V HN 0.531 nan 8.190 nan 0.000 0.480 19 V N 6.021 125.947 119.914 0.021 0.000 2.789 19 V HA 0.620 4.740 4.120 0.000 0.000 0.311 19 V C -0.825 175.287 176.094 0.029 0.000 1.073 19 V CA -0.734 61.580 62.300 0.022 0.000 0.921 19 V CB 2.385 34.222 31.823 0.023 0.000 1.009 19 V HN 0.920 nan 8.190 nan 0.000 0.426 20 D N 5.449 125.864 120.400 0.024 0.000 2.294 20 D HA 0.614 5.254 4.640 0.000 0.000 0.250 20 D C -0.224 176.098 176.300 0.036 0.000 1.058 20 D CA -0.108 53.911 54.000 0.031 0.000 0.950 20 D CB 1.962 42.775 40.800 0.022 0.000 1.158 20 D HN 0.998 nan 8.370 nan 0.000 0.453 21 V N -3.103 116.844 119.914 0.055 0.000 3.216 21 V HA 0.489 4.609 4.120 0.000 0.000 0.302 21 V C -0.493 175.648 176.094 0.078 0.000 1.286 21 V CA -1.467 60.871 62.300 0.064 0.000 1.048 21 V CB 1.080 32.985 31.823 0.137 0.000 1.081 21 V HN 0.520 nan 8.190 nan 0.000 0.442 22 K N 2.420 122.863 120.400 0.071 0.000 2.491 22 K HA 0.134 4.454 4.320 0.000 0.000 0.279 22 K C -1.837 174.829 176.600 0.111 0.000 1.026 22 K CA -0.375 55.958 56.287 0.077 0.000 1.070 22 K CB 0.510 33.052 32.500 0.070 0.000 0.887 22 K HN 0.542 nan 8.250 nan 0.000 0.481 23 P HA -0.312 nan 4.420 nan 0.000 0.216 23 P C 1.348 178.698 177.300 0.084 0.000 1.167 23 P CA 1.877 65.018 63.100 0.068 0.000 0.933 23 P CB -0.004 31.723 31.700 0.045 0.000 0.793 24 G N -1.370 107.480 108.800 0.083 0.000 2.681 24 G HA2 -0.382 3.578 3.960 0.000 0.000 0.220 24 G HA3 -0.382 3.578 3.960 0.000 0.000 0.220 24 G C 1.511 176.479 174.900 0.114 0.000 1.210 24 G CA 1.477 46.628 45.100 0.086 0.000 0.783 24 G HN 0.281 nan 8.290 nan 0.000 0.609 25 Y N 1.961 122.294 120.300 0.055 0.000 2.181 25 Y HA -0.166 4.384 4.550 0.000 0.000 0.284 25 Y C 2.940 178.913 175.900 0.121 0.000 1.179 25 Y CA 1.985 60.141 58.100 0.093 0.000 1.179 25 Y CB -0.149 38.358 38.460 0.078 0.000 0.973 25 Y HN 0.301 nan 8.280 nan 0.000 0.519 26 A N 0.265 123.135 122.820 0.083 0.000 1.844 26 A HA -0.083 4.237 4.320 0.000 0.000 0.212 26 A C 2.162 179.721 177.584 -0.042 0.000 1.221 26 A CA 1.253 53.291 52.037 0.002 0.000 0.607 26 A CB -0.553 18.480 19.000 0.056 0.000 0.878 26 A HN 0.456 nan 8.150 nan 0.000 0.451 27 R N -0.164 120.333 120.500 -0.005 0.000 2.200 27 R HA -0.069 4.271 4.340 0.000 0.000 0.234 27 R C 1.033 177.321 176.300 -0.021 0.000 1.127 27 R CA 1.355 57.448 56.100 -0.012 0.000 0.989 27 R CB -0.191 30.112 30.300 0.005 0.000 0.869 27 R HN 0.476 nan 8.270 nan 0.000 0.459 28 N N -1.272 117.416 118.700 -0.020 0.000 2.460 28 N HA -0.041 4.699 4.740 0.000 0.000 0.193 28 N C 0.914 176.427 175.510 0.005 0.000 1.080 28 N CA 0.621 53.668 53.050 -0.006 0.000 0.869 28 N CB 0.259 38.756 38.487 0.016 0.000 1.201 28 N HN 0.177 nan 8.380 nan 0.000 0.457 29 Y N 1.031 121.197 120.300 -0.223 0.000 2.576 29 Y HA 0.345 4.895 4.550 0.000 0.000 0.282 29 Y C 1.907 177.645 175.900 -0.269 0.000 1.139 29 Y CA 0.315 58.247 58.100 -0.281 0.000 1.265 29 Y CB -0.351 37.824 38.460 -0.474 0.000 1.376 29 Y HN -0.213 nan 8.280 nan 0.000 0.511 30 L N -0.390 120.531 121.223 -0.504 0.000 1.950 30 L HA -0.190 4.150 4.340 0.000 0.000 0.210 30 L C 2.257 178.951 176.870 -0.293 0.000 1.079 30 L CA 1.245 55.803 54.840 -0.471 0.000 0.754 30 L CB -0.984 40.931 42.059 -0.240 0.000 0.889 30 L HN 0.202 nan 8.230 nan 0.000 0.433 31 L N -0.179 120.942 121.223 -0.169 0.000 2.034 31 L HA -0.221 4.119 4.340 0.000 0.000 0.217 31 L C -0.219 176.579 176.870 -0.120 0.000 1.077 31 L CA 2.398 57.169 54.840 -0.114 0.000 0.769 31 L CB -2.175 39.843 42.059 -0.070 0.000 0.890 31 L HN 0.190 nan 8.230 nan 0.000 0.435 32 P HA -0.169 nan 4.420 nan 0.000 0.211 32 P C 1.309 178.536 177.300 -0.121 0.000 1.179 32 P CA 1.385 64.423 63.100 -0.104 0.000 0.910 32 P CB -0.098 31.549 31.700 -0.089 0.000 0.785 33 R N -1.044 119.342 120.500 -0.189 0.000 2.377 33 R HA 0.062 4.402 4.340 0.000 0.000 0.207 33 R C 0.808 177.017 176.300 -0.152 0.000 1.075 33 R CA 0.852 56.843 56.100 -0.182 0.000 1.035 33 R CB -1.139 28.984 30.300 -0.294 0.000 0.857 33 R HN 0.260 nan 8.270 nan 0.000 0.475 34 G N 1.674 110.388 108.800 -0.143 0.000 2.367 34 G HA2 -0.230 3.730 3.960 0.000 0.000 0.295 34 G HA3 -0.230 3.730 3.960 0.000 0.000 0.295 34 G C 0.256 175.091 174.900 -0.108 0.000 1.019 34 G CA -0.038 45.000 45.100 -0.104 0.000 1.224 34 G HN 0.363 nan 8.290 nan 0.000 0.510 35 L N -0.857 120.283 121.223 -0.139 0.000 3.016 35 L HA 0.666 5.006 4.340 0.000 0.000 0.267 35 L C 0.974 177.798 176.870 -0.076 0.000 1.182 35 L CA 0.501 55.271 54.840 -0.117 0.000 0.997 35 L CB 0.097 42.048 42.059 -0.179 0.000 1.354 35 L HN 0.957 nan 8.230 nan 0.000 0.569 36 A N -0.472 122.305 122.820 -0.072 0.000 2.549 36 A HA 0.699 5.019 4.320 0.000 0.000 0.291 36 A C -1.548 176.013 177.584 -0.038 0.000 1.034 36 A CA -0.432 51.581 52.037 -0.040 0.000 0.655 36 A CB 1.246 20.233 19.000 -0.022 0.000 1.299 36 A HN -0.218 nan 8.150 nan 0.000 0.427 37 V N 0.307 120.208 119.914 -0.021 0.000 3.074 37 V HA 0.578 4.698 4.120 0.000 0.000 0.314 37 V C -0.601 175.489 176.094 -0.008 0.000 1.117 37 V CA -0.762 61.527 62.300 -0.018 0.000 1.014 37 V CB 1.770 33.584 31.823 -0.015 0.000 1.057 37 V HN 0.828 nan 8.190 nan 0.000 0.438 38 L N 1.750 122.969 121.223 -0.007 0.000 2.426 38 L HA 0.404 4.744 4.340 0.000 0.000 0.271 38 L C 1.225 178.096 176.870 0.002 0.000 1.169 38 L CA 0.503 55.343 54.840 0.000 0.000 0.836 38 L CB 0.254 42.313 42.059 -0.001 0.000 1.112 38 L HN 0.788 nan 8.230 nan 0.000 0.465 39 A N 0.994 123.818 122.820 0.006 0.000 2.324 39 A HA 0.168 4.488 4.320 0.000 0.000 0.240 39 A C 0.847 178.434 177.584 0.004 0.000 1.347 39 A CA -0.080 51.961 52.037 0.006 0.000 1.036 39 A CB -1.644 17.361 19.000 0.009 0.000 0.917 39 A HN 0.794 nan 8.150 nan 0.000 0.519 40 T N -2.913 111.643 114.554 0.003 0.000 2.932 40 T HA 0.138 4.488 4.350 0.000 0.000 0.312 40 T C 0.807 175.507 174.700 0.001 0.000 1.071 40 T CA 0.174 62.275 62.100 0.002 0.000 1.128 40 T CB 0.640 69.508 68.868 0.000 0.000 0.984 40 T HN 0.548 nan 8.240 nan 0.000 0.549 41 E N 1.048 121.248 120.200 0.001 0.000 2.169 41 E HA -0.241 4.109 4.350 0.000 0.000 0.202 41 E C 2.223 178.823 176.600 0.000 0.000 1.016 41 E CA 1.512 57.913 56.400 0.001 0.000 0.817 41 E CB -0.267 29.434 29.700 0.001 0.000 0.736 41 E HN 0.739 nan 8.360 nan 0.000 0.462 42 S N 0.854 116.554 115.700 -0.000 0.000 2.363 42 S HA -0.196 4.274 4.470 0.000 0.000 0.218 42 S C 1.751 176.350 174.600 -0.002 0.000 1.035 42 S CA 1.505 59.704 58.200 -0.001 0.000 1.043 42 S CB -0.253 62.946 63.200 -0.002 0.000 0.986 42 S HN 0.241 nan 8.310 nan 0.000 0.423 43 N N 1.424 120.123 118.700 -0.002 0.000 2.205 43 N HA -0.060 4.680 4.740 0.000 0.000 0.186 43 N C 1.832 177.341 175.510 -0.001 0.000 1.015 43 N CA 1.254 54.303 53.050 -0.002 0.000 0.862 43 N CB -0.561 37.924 38.487 -0.002 0.000 0.986 43 N HN 0.458 nan 8.380 nan 0.000 0.429 44 L N 1.332 122.555 121.223 -0.000 0.000 1.993 44 L HA -0.124 4.216 4.340 0.000 0.000 0.206 44 L C 2.327 179.197 176.870 -0.000 0.000 1.074 44 L CA 1.177 56.017 54.840 0.000 0.000 0.746 44 L CB -0.560 41.500 42.059 0.001 0.000 0.896 44 L HN 0.193 nan 8.230 nan 0.000 0.435 45 K N 0.736 121.135 120.400 -0.000 0.000 2.515 45 K HA -0.028 4.292 4.320 0.000 0.000 0.196 45 K C 1.709 178.308 176.600 -0.001 0.000 1.038 45 K CA 1.117 57.403 56.287 -0.001 0.000 0.967 45 K CB -0.123 32.377 32.500 -0.001 0.000 0.780 45 K HN 0.247 nan 8.250 nan 0.000 0.483 46 A N 0.944 123.763 122.820 -0.002 0.000 2.044 46 A HA 0.100 4.420 4.320 0.000 0.000 0.213 46 A C 1.898 179.481 177.584 -0.002 0.000 1.169 46 A CA 0.130 52.166 52.037 -0.002 0.000 0.724 46 A CB -0.184 18.815 19.000 -0.003 0.000 0.840 46 A HN 0.303 nan 8.150 nan 0.000 0.463 47 L N 0.632 121.854 121.223 -0.002 0.000 2.056 47 L HA -0.038 4.302 4.340 0.000 0.000 0.202 47 L C 2.393 179.262 176.870 -0.002 0.000 1.086 47 L CA 2.591 57.430 54.840 -0.002 0.000 0.758 47 L CB -0.749 41.310 42.059 -0.001 0.000 0.912 47 L HN 0.489 nan 8.230 nan 0.000 0.446 48 E N 0.717 120.916 120.200 -0.001 0.000 2.208 48 E HA -0.284 4.066 4.350 0.000 0.000 0.202 48 E C 1.775 178.373 176.600 -0.002 0.000 1.014 48 E CA 1.866 58.265 56.400 -0.002 0.000 0.819 48 E CB -1.073 28.626 29.700 -0.001 0.000 0.735 48 E HN 0.531 nan 8.360 nan 0.000 0.469 49 A N 2.000 124.819 122.820 -0.002 0.000 1.845 49 A HA -0.204 4.116 4.320 0.000 0.000 0.215 49 A C 2.320 179.902 177.584 -0.002 0.000 1.195 49 A CA 2.140 54.176 52.037 -0.002 0.000 0.616 49 A CB -0.675 18.324 19.000 -0.002 0.000 0.832 49 A HN 0.425 nan 8.150 nan 0.000 0.443 50 R N -0.119 120.379 120.500 -0.002 0.000 2.293 50 R HA 0.006 4.346 4.340 0.000 0.000 0.219 50 R C 1.568 177.867 176.300 -0.003 0.000 1.091 50 R CA 1.317 57.416 56.100 -0.003 0.000 1.004 50 R CB -0.696 29.603 30.300 -0.003 0.000 0.865 50 R HN 0.551 nan 8.270 nan 0.000 0.469 51 I N 1.999 122.567 120.570 -0.003 0.000 2.330 51 I HA -0.176 3.994 4.170 0.000 0.000 0.229 51 I C 2.165 178.280 176.117 -0.005 0.000 1.063 51 I CA 0.865 62.162 61.300 -0.004 0.000 1.367 51 I CB -0.379 37.619 38.000 -0.004 0.000 1.158 51 I HN 0.106 nan 8.210 nan 0.000 0.411 52 R N 2.426 122.923 120.500 -0.005 0.000 2.371 52 R HA -0.072 4.268 4.340 0.000 0.000 0.226 52 R C 1.532 177.829 176.300 -0.004 0.000 1.132 52 R CA 1.140 57.237 56.100 -0.005 0.000 1.027 52 R CB -1.639 28.658 30.300 -0.004 0.000 0.848 52 R HN 0.386 nan 8.270 nan 0.000 0.479 53 A N 1.919 124.737 122.820 -0.004 0.000 1.833 53 A HA -0.221 4.099 4.320 0.000 0.000 0.215 53 A C 2.242 179.824 177.584 -0.003 0.000 1.275 53 A CA 1.207 53.242 52.037 -0.003 0.000 0.602 53 A CB -0.927 18.072 19.000 -0.002 0.000 0.929 53 A HN 0.581 nan 8.150 nan 0.000 0.462 54 Q N -0.408 119.390 119.800 -0.003 0.000 2.197 54 Q HA -0.057 4.283 4.340 0.000 0.000 0.207 54 Q C 1.837 177.833 176.000 -0.006 0.000 0.984 54 Q CA 2.076 57.877 55.803 -0.003 0.000 0.869 54 Q CB -0.633 28.103 28.738 -0.003 0.000 0.906 54 Q HN 0.522 nan 8.270 nan 0.000 0.426 55 A N 1.624 124.440 122.820 -0.007 0.000 2.024 55 A HA -0.253 4.067 4.320 0.000 0.000 0.220 55 A C 2.049 179.626 177.584 -0.011 0.000 1.164 55 A CA 1.887 53.917 52.037 -0.011 0.000 0.643 55 A CB -0.470 18.524 19.000 -0.011 0.000 0.806 55 A HN 0.595 nan 8.150 nan 0.000 0.451 56 K N -0.426 119.969 120.400 -0.008 0.000 2.067 56 K HA 0.046 4.366 4.320 0.000 0.000 0.203 56 K C 1.949 178.546 176.600 -0.005 0.000 1.048 56 K CA 1.180 57.463 56.287 -0.007 0.000 0.954 56 K CB -0.490 32.007 32.500 -0.004 0.000 0.737 56 K HN 0.245 nan 8.250 nan 0.000 0.444 57 R N 0.135 120.633 120.500 -0.003 0.000 2.140 57 R HA -0.192 4.148 4.340 0.000 0.000 0.250 57 R C 2.165 178.464 176.300 -0.001 0.000 1.150 57 R CA 1.822 57.922 56.100 -0.000 0.000 0.966 57 R CB -0.650 29.651 30.300 0.001 0.000 0.869 57 R HN 0.334 nan 8.270 nan 0.000 0.445 58 L N 0.087 121.307 121.223 -0.006 0.000 1.948 58 L HA -0.101 4.239 4.340 0.000 0.000 0.212 58 L C 2.260 179.122 176.870 -0.012 0.000 1.074 58 L CA 2.311 57.145 54.840 -0.011 0.000 0.753 58 L CB -0.906 41.140 42.059 -0.022 0.000 0.888 58 L HN 0.150 nan 8.230 nan 0.000 0.432 59 A N -1.122 121.688 122.820 -0.017 0.000 1.978 59 A HA -0.265 4.055 4.320 0.000 0.000 0.220 59 A C 2.107 179.687 177.584 -0.006 0.000 1.170 59 A CA 1.864 53.892 52.037 -0.015 0.000 0.636 59 A CB -0.740 18.251 19.000 -0.016 0.000 0.810 59 A HN 0.644 nan 8.150 nan 0.000 0.448 60 E N 0.147 120.345 120.200 -0.003 0.000 1.993 60 E HA -0.121 4.229 4.350 0.000 0.000 0.198 60 E C 1.959 178.562 176.600 0.004 0.000 0.999 60 E CA 1.391 57.791 56.400 0.001 0.000 0.850 60 E CB -0.279 29.422 29.700 0.001 0.000 0.796 60 E HN 0.495 nan 8.360 nan 0.000 0.482 61 R N 0.195 120.699 120.500 0.007 0.000 2.377 61 R HA -0.119 4.221 4.340 0.000 0.000 0.207 61 R C 1.866 178.174 176.300 0.014 0.000 1.075 61 R CA 1.255 57.362 56.100 0.012 0.000 1.035 61 R CB -0.252 30.056 30.300 0.014 0.000 0.857 61 R HN 0.150 nan 8.270 nan 0.000 0.475 62 K N -0.072 120.335 120.400 0.011 0.000 2.262 62 K HA 0.120 4.440 4.320 0.000 0.000 0.200 62 K C 1.727 178.335 176.600 0.013 0.000 1.049 62 K CA 1.202 57.499 56.287 0.017 0.000 0.979 62 K CB 0.006 32.514 32.500 0.014 0.000 0.773 62 K HN -0.010 nan 8.250 nan 0.000 0.474 63 A N 1.411 124.236 122.820 0.008 0.000 2.067 63 A HA -0.053 4.267 4.320 0.000 0.000 0.219 63 A C 1.827 179.415 177.584 0.007 0.000 1.158 63 A CA 1.120 53.161 52.037 0.007 0.000 0.661 63 A CB -0.413 18.590 19.000 0.005 0.000 0.801 63 A HN 0.365 nan 8.150 nan 0.000 0.452 64 E N -0.158 120.048 120.200 0.010 0.000 2.338 64 E HA -0.094 4.256 4.350 0.000 0.000 0.197 64 E C 2.081 178.686 176.600 0.009 0.000 1.007 64 E CA 0.906 57.314 56.400 0.013 0.000 0.849 64 E CB -0.133 29.577 29.700 0.018 0.000 0.774 64 E HN 0.638 nan 8.360 nan 0.000 0.506 65 A N 1.299 124.118 122.820 -0.000 0.000 1.871 65 A HA -0.085 4.235 4.320 0.000 0.000 0.211 65 A C 1.884 179.453 177.584 -0.026 0.000 1.207 65 A CA 0.518 52.540 52.037 -0.024 0.000 0.620 65 A CB -0.126 18.854 19.000 -0.034 0.000 0.860 65 A HN 0.014 nan 8.150 nan 0.000 0.450 66 E N -0.054 120.139 120.200 -0.011 0.000 2.273 66 E HA -0.221 4.129 4.350 0.000 0.000 0.198 66 E C 1.938 178.535 176.600 -0.004 0.000 1.002 66 E CA 1.202 57.597 56.400 -0.008 0.000 0.828 66 E CB -0.266 29.434 29.700 0.001 0.000 0.747 66 E HN 0.670 nan 8.360 nan 0.000 0.491 67 R N 0.135 120.635 120.500 0.000 0.000 2.075 67 R HA 0.021 4.361 4.340 0.000 0.000 0.220 67 R C 1.845 178.152 176.300 0.011 0.000 1.118 67 R CA 0.314 56.419 56.100 0.007 0.000 0.986 67 R CB -0.122 30.184 30.300 0.010 0.000 0.884 67 R HN 0.033 nan 8.270 nan 0.000 0.439 68 L N 1.649 122.879 121.223 0.011 0.000 2.660 68 L HA 0.067 4.407 4.340 0.000 0.000 0.238 68 L C 1.568 178.443 176.870 0.008 0.000 1.161 68 L CA 0.848 55.703 54.840 0.025 0.000 0.937 68 L CB 0.101 42.184 42.059 0.040 0.000 1.122 68 L HN 0.092 nan 8.230 nan 0.000 0.435 69 K N -0.896 119.499 120.400 -0.008 0.000 2.240 69 K HA 0.048 4.368 4.320 0.000 0.000 0.202 69 K C 1.387 177.987 176.600 0.000 0.000 1.053 69 K CA 0.516 56.790 56.287 -0.023 0.000 0.973 69 K CB 0.414 32.891 32.500 -0.038 0.000 0.924 69 K HN 0.150 nan 8.250 nan 0.000 0.477 70 E N 1.015 121.218 120.200 0.005 0.000 2.208 70 E HA -0.073 4.277 4.350 0.000 0.000 0.193 70 E C 1.558 178.170 176.600 0.020 0.000 0.988 70 E CA 0.480 56.886 56.400 0.010 0.000 0.828 70 E CB 0.071 29.775 29.700 0.007 0.000 0.763 70 E HN 0.313 nan 8.360 nan 0.000 0.478 71 I N 0.742 121.328 120.570 0.026 0.000 3.752 71 I HA -0.014 4.156 4.170 0.000 0.000 0.313 71 I C 0.917 177.073 176.117 0.064 0.000 1.304 71 I CA 0.208 61.531 61.300 0.039 0.000 1.171 71 I CB -0.002 38.021 38.000 0.039 0.000 1.038 71 I HN 0.004 nan 8.210 nan 0.000 0.427 72 L N -1.057 120.202 121.223 0.060 0.000 2.567 72 L HA 0.197 4.537 4.340 0.000 0.000 0.228 72 L C 0.647 177.559 176.870 0.070 0.000 1.046 72 L CA -0.169 54.721 54.840 0.083 0.000 1.013 72 L CB 0.095 42.208 42.059 0.090 0.000 1.944 72 L HN -0.063 nan 8.230 nan 0.000 0.510 73 E N 2.696 122.923 120.200 0.045 0.000 2.311 73 E HA -0.072 4.278 4.350 0.000 0.000 0.285 73 E C -0.416 176.206 176.600 0.036 0.000 1.122 73 E CA 0.277 56.699 56.400 0.036 0.000 1.145 73 E CB -0.210 29.502 29.700 0.019 0.000 1.066 73 E HN 0.532 nan 8.360 nan 0.000 0.461 74 N N 0.663 119.392 118.700 0.049 0.000 2.734 74 N HA 0.158 4.898 4.740 0.000 0.000 0.364 74 N C -0.747 174.801 175.510 0.063 0.000 0.794 74 N CA -0.480 52.597 53.050 0.045 0.000 1.726 74 N CB 0.751 39.258 38.487 0.034 0.000 0.886 74 N HN -0.016 nan 8.380 nan 0.000 1.702 75 L N 0.264 121.545 121.223 0.096 0.000 2.445 75 L HA 0.697 5.037 4.340 0.000 0.000 0.262 75 L C -0.363 176.650 176.870 0.239 0.000 0.974 75 L CA -0.203 54.716 54.840 0.131 0.000 0.822 75 L CB 2.541 44.664 42.059 0.107 0.000 1.339 75 L HN 0.803 nan 8.230 nan 0.000 0.409 76 T N -1.788 112.852 114.554 0.142 0.000 3.631 76 T HA 0.207 4.557 4.350 0.000 0.000 0.264 76 T C 1.143 175.849 174.700 0.010 0.000 0.974 76 T CA 0.431 62.546 62.100 0.024 0.000 1.143 76 T CB -0.345 68.505 68.868 -0.031 0.000 1.149 76 T HN 0.482 nan 8.240 nan 0.000 0.410 77 L N 1.078 122.318 121.223 0.030 0.000 4.905 77 L HA -0.257 4.083 4.340 0.000 0.000 0.053 77 L C 0.632 177.511 176.870 0.016 0.000 2.499 77 L CA 1.567 56.428 54.840 0.035 0.000 1.854 77 L CB -3.172 38.917 42.059 0.049 0.000 2.563 77 L HN 0.563 nan 8.230 nan 0.000 0.802 78 T N 1.511 116.083 114.554 0.029 0.000 2.528 78 T HA -0.068 4.282 4.350 0.000 0.000 0.498 78 T C -0.012 174.690 174.700 0.004 0.000 0.801 78 T CA 1.329 63.443 62.100 0.023 0.000 2.620 78 T CB -1.529 67.361 68.868 0.037 0.000 1.643 78 T HN 0.481 nan 8.240 nan 0.000 0.454 79 I N 3.050 123.624 120.570 0.007 0.000 2.884 79 I HA 0.179 4.349 4.170 0.000 0.000 0.317 79 I C -2.166 173.955 176.117 0.007 0.000 1.498 79 I CA -1.770 59.528 61.300 -0.003 0.000 0.796 79 I CB 1.373 39.365 38.000 -0.013 0.000 2.162 79 I HN 0.180 nan 8.210 nan 0.000 0.603 80 P HA 0.070 nan 4.420 nan 0.000 0.260 80 P C -0.187 177.124 177.300 0.019 0.000 1.207 80 P CA 0.553 63.664 63.100 0.018 0.000 0.780 80 P CB 1.255 32.967 31.700 0.019 0.000 0.789 81 V N 4.902 124.828 119.914 0.020 0.000 3.166 81 V HA 0.456 4.576 4.120 0.000 0.000 0.317 81 V C 0.922 177.044 176.094 0.045 0.000 1.136 81 V CA -1.273 61.043 62.300 0.027 0.000 1.035 81 V CB 1.533 33.365 31.823 0.015 0.000 1.110 81 V HN 0.368 nan 8.190 nan 0.000 0.450 82 R N 0.437 120.989 120.500 0.086 0.000 2.298 82 R HA 0.677 5.017 4.340 0.000 0.000 0.310 82 R C 0.014 176.381 176.300 0.112 0.000 1.068 82 R CA 0.655 56.857 56.100 0.169 0.000 0.957 82 R CB 0.985 31.440 30.300 0.258 0.000 1.003 82 R HN 0.980 nan 8.270 nan 0.000 0.454 83 A N 1.692 124.516 122.820 0.006 0.000 4.616 83 A HA 0.842 5.162 4.320 0.000 0.000 0.148 83 A C -0.871 176.575 177.584 -0.229 0.000 0.866 83 A CA -0.192 51.616 52.037 -0.380 0.000 1.392 83 A CB 0.871 19.732 19.000 -0.231 0.000 2.279 83 A HN 0.740 nan 8.150 nan 0.000 1.006 84 G N -1.189 107.510 108.800 -0.169 0.000 2.026 84 G HA2 0.514 4.474 3.960 0.000 0.000 0.208 84 G HA3 0.514 4.474 3.960 0.000 0.000 0.208 84 G C -0.200 174.661 174.900 -0.066 0.000 1.640 84 G CA 0.829 45.896 45.100 -0.055 0.000 0.946 84 G HN 1.256 nan 8.290 nan 0.000 0.709 85 E N -0.288 119.892 120.200 -0.032 0.000 4.277 85 E HA -0.281 4.069 4.350 0.000 0.000 0.189 85 E C 1.398 177.974 176.600 -0.040 0.000 1.264 85 E CA 3.030 59.413 56.400 -0.028 0.000 2.321 85 E CB -1.355 28.332 29.700 -0.023 0.000 1.841 85 E HN 0.973 nan 8.360 nan 0.000 0.373 86 T N -1.012 113.504 114.554 -0.063 0.000 3.442 86 T HA 0.133 4.483 4.350 0.000 0.000 0.135 86 T C -0.261 174.380 174.700 -0.098 0.000 0.806 86 T CA 0.005 62.069 62.100 -0.060 0.000 0.810 86 T CB 0.500 69.347 68.868 -0.035 0.000 1.131 86 T HN 0.043 nan 8.240 nan 0.000 0.264 87 K N 1.992 122.331 120.400 -0.101 0.000 2.548 87 K HA -0.023 4.297 4.320 0.000 0.000 0.277 87 K C -0.540 175.911 176.600 -0.249 0.000 1.001 87 K CA 0.377 56.587 56.287 -0.129 0.000 1.102 87 K CB 0.086 32.523 32.500 -0.104 0.000 0.848 87 K HN 0.248 nan 8.250 nan 0.000 0.487 88 I N 4.824 125.278 120.570 -0.193 0.000 2.365 88 I HA -0.013 4.157 4.170 0.000 0.000 0.291 88 I C 0.942 176.942 176.117 -0.194 0.000 1.004 88 I CA -0.207 60.957 61.300 -0.227 0.000 1.311 88 I CB 0.551 38.496 38.000 -0.092 0.000 1.401 88 I HN 0.600 nan 8.210 nan 0.000 0.491 89 Y N 4.177 124.478 120.300 0.001 0.000 2.483 89 Y HA -0.030 4.520 4.550 0.000 0.000 0.291 89 Y C 1.739 177.637 175.900 -0.005 0.000 1.143 89 Y CA 0.760 58.859 58.100 -0.001 0.000 1.289 89 Y CB -0.378 38.082 38.460 -0.001 0.000 0.983 89 Y HN 0.688 nan 8.280 nan 0.000 0.556 90 G N -2.021 106.839 108.800 0.099 0.000 3.302 90 G HA2 0.539 4.499 3.960 0.000 0.000 0.170 90 G HA3 0.539 4.499 3.960 0.000 0.000 0.170 90 G C -1.076 173.829 174.900 0.008 0.000 1.119 90 G CA -0.082 45.050 45.100 0.054 0.000 0.826 90 G HN 0.011 nan 8.290 nan 0.000 0.646 91 S N -2.123 113.574 115.700 -0.006 0.000 2.565 91 S HA 0.484 4.954 4.470 0.000 0.000 0.274 91 S C -1.712 172.863 174.600 -0.041 0.000 1.144 91 S CA -0.474 57.708 58.200 -0.030 0.000 0.849 91 S CB 1.540 64.721 63.200 -0.032 0.000 1.103 91 S HN 0.730 nan 8.310 nan 0.000 0.455 92 V N 3.920 123.794 119.914 -0.067 0.000 2.394 92 V HA 0.693 4.813 4.120 0.000 0.000 0.282 92 V C 0.706 176.745 176.094 -0.093 0.000 1.031 92 V CA -0.131 62.123 62.300 -0.078 0.000 0.881 92 V CB 0.994 32.759 31.823 -0.096 0.000 0.982 92 V HN 1.029 nan 8.190 nan 0.000 0.451 93 T N 1.713 116.221 114.554 -0.078 0.000 2.883 93 T HA 0.714 5.064 4.350 0.000 0.000 0.284 93 T C 1.260 175.909 174.700 -0.084 0.000 1.041 93 T CA 0.025 62.078 62.100 -0.079 0.000 1.007 93 T CB 1.856 70.688 68.868 -0.060 0.000 1.220 93 T HN 0.613 nan 8.240 nan 0.000 0.552 94 A N 1.145 123.916 122.820 -0.083 0.000 1.873 94 A HA -0.100 4.220 4.320 0.000 0.000 0.218 94 A C 2.304 179.833 177.584 -0.092 0.000 1.193 94 A CA 1.723 53.703 52.037 -0.095 0.000 0.629 94 A CB -1.075 17.872 19.000 -0.089 0.000 0.826 94 A HN 0.817 nan 8.150 nan 0.000 0.447 95 K N 0.118 120.474 120.400 -0.073 0.000 1.998 95 K HA -0.260 4.060 4.320 0.000 0.000 0.228 95 K C 1.524 178.085 176.600 -0.066 0.000 1.053 95 K CA 2.202 58.452 56.287 -0.063 0.000 0.988 95 K CB -1.195 31.276 32.500 -0.048 0.000 0.735 95 K HN 0.595 nan 8.250 nan 0.000 0.448 96 D N 0.460 120.823 120.400 -0.061 0.000 2.182 96 D HA -0.188 4.452 4.640 0.000 0.000 0.193 96 D C 2.088 178.344 176.300 -0.072 0.000 0.999 96 D CA 1.624 55.589 54.000 -0.059 0.000 0.850 96 D CB -0.511 40.256 40.800 -0.056 0.000 0.994 96 D HN 0.092 nan 8.370 nan 0.000 0.450 97 I N 1.139 121.658 120.570 -0.084 0.000 2.103 97 I HA -0.370 3.800 4.170 0.000 0.000 0.241 97 I C 2.387 178.443 176.117 -0.102 0.000 1.036 97 I CA 1.943 63.187 61.300 -0.092 0.000 1.300 97 I CB -0.807 37.131 38.000 -0.102 0.000 1.010 97 I HN 0.071 nan 8.210 nan 0.000 0.406 98 A N -0.514 122.238 122.820 -0.113 0.000 1.858 98 A HA -0.298 4.022 4.320 0.000 0.000 0.216 98 A C 2.340 179.871 177.584 -0.089 0.000 1.190 98 A CA 1.951 53.918 52.037 -0.117 0.000 0.617 98 A CB -0.928 17.994 19.000 -0.129 0.000 0.827 98 A HN 0.521 nan 8.150 nan 0.000 0.443 99 E N -0.213 119.942 120.200 -0.074 0.000 2.284 99 E HA -0.153 4.197 4.350 0.000 0.000 0.200 99 E C 1.686 178.251 176.600 -0.059 0.000 1.008 99 E CA 1.046 57.412 56.400 -0.057 0.000 0.829 99 E CB -0.251 29.421 29.700 -0.048 0.000 0.744 99 E HN 0.630 nan 8.360 nan 0.000 0.491 100 A N 1.208 123.982 122.820 -0.077 0.000 2.618 100 A HA 0.057 4.377 4.320 0.000 0.000 0.199 100 A C 0.865 178.374 177.584 -0.125 0.000 1.666 100 A CA 0.465 52.446 52.037 -0.094 0.000 0.621 100 A CB -1.156 17.780 19.000 -0.107 0.000 1.172 100 A HN 0.424 nan 8.150 nan 0.000 0.489 101 L N -0.531 120.574 121.223 -0.197 0.000 3.251 101 L HA 0.034 4.374 4.340 0.000 0.000 0.310 101 L C 0.271 177.083 176.870 -0.096 0.000 1.016 101 L CA 0.717 55.404 54.840 -0.256 0.000 1.151 101 L CB -1.254 40.670 42.059 -0.225 0.000 1.626 101 L HN 0.813 nan 8.230 nan 0.000 0.401 102 S N 1.062 116.733 115.700 -0.049 0.000 7.195 102 S HA -0.138 4.332 4.470 0.000 0.000 0.050 102 S C 1.191 175.800 174.600 0.016 0.000 1.450 102 S CA -0.022 58.181 58.200 0.005 0.000 1.094 102 S CB -0.497 62.696 63.200 -0.012 0.000 1.229 102 S HN 0.547 nan 8.310 nan 0.000 0.538 103 R N 1.958 122.454 120.500 -0.007 0.000 2.127 103 R HA 0.125 4.465 4.340 0.000 0.000 0.238 103 R C 2.249 178.562 176.300 0.022 0.000 1.134 103 R CA 2.501 58.602 56.100 0.003 0.000 0.975 103 R CB -0.655 29.639 30.300 -0.010 0.000 0.865 103 R HN 0.763 nan 8.270 nan 0.000 0.447 104 Q N -1.852 117.955 119.800 0.013 0.000 2.226 104 Q HA -0.030 4.310 4.340 0.000 0.000 0.199 104 Q C 1.164 177.329 176.000 0.274 0.000 0.945 104 Q CA 0.920 56.769 55.803 0.077 0.000 0.861 104 Q CB 0.227 28.943 28.738 -0.037 0.000 0.953 104 Q HN 0.652 nan 8.270 nan 0.000 0.490 105 H N -2.578 116.496 119.070 0.007 0.000 2.338 105 H HA 0.308 4.864 4.556 0.000 0.000 0.291 105 H C 0.664 175.997 175.328 0.009 0.000 0.989 105 H CA 0.308 56.362 56.048 0.009 0.000 1.281 105 H CB 1.477 31.246 29.762 0.013 0.000 1.484 105 H HN 0.387 nan 8.280 nan 0.000 0.576 106 G N 0.848 109.738 108.800 0.150 0.000 2.507 106 G HA2 -0.136 3.824 3.960 0.000 0.000 0.205 106 G HA3 -0.136 3.824 3.960 0.000 0.000 0.205 106 G C 0.009 174.949 174.900 0.066 0.000 0.996 106 G CA 0.135 45.283 45.100 0.080 0.000 0.776 106 G HN 0.163 nan 8.290 nan 0.000 0.532 107 V N 0.402 120.363 119.914 0.077 0.000 3.653 107 V HA 0.865 4.985 4.120 0.000 0.000 0.282 107 V C 0.791 176.904 176.094 0.031 0.000 0.993 107 V CA 0.230 62.566 62.300 0.060 0.000 0.986 107 V CB 1.429 33.297 31.823 0.075 0.000 1.249 107 V HN 0.276 nan 8.190 nan 0.000 0.423 108 T N 2.360 116.932 114.554 0.029 0.000 3.097 108 T HA 0.598 4.948 4.350 0.000 0.000 0.332 108 T C -1.022 173.685 174.700 0.010 0.000 1.269 108 T CA -0.247 61.858 62.100 0.010 0.000 1.076 108 T CB 1.462 70.339 68.868 0.014 0.000 1.209 108 T HN 0.714 nan 8.240 nan 0.000 0.474 109 I N -0.420 120.129 120.570 -0.035 0.000 3.524 109 I HA 0.654 4.824 4.170 0.000 0.000 0.312 109 I C -1.319 174.725 176.117 -0.121 0.000 1.203 109 I CA -1.277 59.975 61.300 -0.080 0.000 0.974 109 I CB 1.179 39.050 38.000 -0.213 0.000 1.352 109 I HN 0.617 nan 8.210 nan 0.000 0.475 110 D N 1.706 121.972 120.400 -0.223 0.000 2.393 110 D HA 0.429 5.069 4.640 0.000 0.000 0.232 110 D C -2.649 173.538 176.300 -0.188 0.000 1.192 110 D CA -1.290 52.605 54.000 -0.174 0.000 0.882 110 D CB 0.568 41.286 40.800 -0.137 0.000 1.038 110 D HN 0.259 nan 8.370 nan 0.000 0.499 111 P HA -0.010 nan 4.420 nan 0.000 0.271 111 P C 0.013 177.258 177.300 -0.091 0.000 1.244 111 P CA -0.432 62.604 63.100 -0.107 0.000 0.793 111 P CB 0.380 32.037 31.700 -0.071 0.000 0.984 112 K N 1.385 121.738 120.400 -0.078 0.000 4.753 112 K HA -0.244 4.076 4.320 0.000 0.000 0.281 112 K C 0.026 176.602 176.600 -0.040 0.000 0.743 112 K CA 0.806 57.060 56.287 -0.054 0.000 0.788 112 K CB -0.635 31.843 32.500 -0.036 0.000 1.953 112 K HN 0.393 nan 8.250 nan 0.000 0.400 113 R N 0.695 121.166 120.500 -0.048 0.000 2.468 113 R HA 0.048 4.388 4.340 0.000 0.000 0.223 113 R C 0.248 176.558 176.300 0.016 0.000 0.603 113 R CA -0.179 55.924 56.100 0.005 0.000 0.835 113 R CB -0.125 30.188 30.300 0.021 0.000 1.391 113 R HN 0.301 nan 8.270 nan 0.000 0.540 114 L N 0.945 122.144 121.223 -0.038 0.000 2.818 114 L HA 0.337 4.677 4.340 0.000 0.000 0.243 114 L C 0.605 177.487 176.870 0.019 0.000 1.185 114 L CA 0.262 55.085 54.840 -0.028 0.000 0.988 114 L CB 0.436 42.430 42.059 -0.109 0.000 1.292 114 L HN 0.279 nan 8.230 nan 0.000 0.519 115 A N 0.608 123.445 122.820 0.029 0.000 2.745 115 A HA -0.226 4.094 4.320 0.000 0.000 0.296 115 A C -0.328 177.258 177.584 0.003 0.000 1.500 115 A CA 0.936 52.986 52.037 0.022 0.000 0.766 115 A CB -1.777 17.246 19.000 0.038 0.000 1.030 115 A HN 0.338 nan 8.150 nan 0.000 0.489 116 L N -0.862 120.352 121.223 -0.015 0.000 2.476 116 L HA 0.740 5.080 4.340 0.000 0.000 0.269 116 L C 0.244 177.094 176.870 -0.033 0.000 0.965 116 L CA -0.142 54.679 54.840 -0.032 0.000 0.845 116 L CB 1.495 43.519 42.059 -0.058 0.000 1.259 116 L HN 0.446 nan 8.230 nan 0.000 0.403 117 E N 3.587 123.771 120.200 -0.027 0.000 3.145 117 E HA 0.226 4.576 4.350 0.000 0.000 0.412 117 E C -0.635 175.946 176.600 -0.032 0.000 0.371 117 E CA -0.217 56.169 56.400 -0.024 0.000 2.392 117 E CB -0.382 29.309 29.700 -0.014 0.000 2.126 117 E HN 0.496 nan 8.360 nan 0.000 0.483 118 K N 1.903 122.286 120.400 -0.027 0.000 2.511 118 K HA 0.043 4.363 4.320 0.000 0.000 0.277 118 K C -2.266 174.305 176.600 -0.049 0.000 1.025 118 K CA -0.674 55.594 56.287 -0.031 0.000 1.112 118 K CB -0.764 31.723 32.500 -0.022 0.000 0.859 118 K HN -0.013 nan 8.250 nan 0.000 0.485 119 P HA -0.121 nan 4.420 nan 0.000 0.276 119 P C 1.062 178.301 177.300 -0.102 0.000 1.264 119 P CA -0.336 62.719 63.100 -0.076 0.000 0.815 119 P CB 0.357 32.021 31.700 -0.060 0.000 1.121 120 I N -0.161 120.323 120.570 -0.143 0.000 2.104 120 I HA -0.165 4.005 4.170 0.000 0.000 0.218 120 I C 1.242 177.295 176.117 -0.107 0.000 1.048 120 I CA 1.731 62.910 61.300 -0.201 0.000 1.344 120 I CB -1.161 36.674 38.000 -0.275 0.000 1.116 120 I HN 0.483 nan 8.210 nan 0.000 0.392 121 K N 0.138 120.492 120.400 -0.078 0.000 3.424 121 K HA -0.149 4.171 4.320 0.000 0.000 0.297 121 K C -0.241 176.347 176.600 -0.019 0.000 1.365 121 K CA 0.565 56.826 56.287 -0.043 0.000 0.889 121 K CB -1.133 31.348 32.500 -0.032 0.000 1.455 121 K HN 0.492 nan 8.250 nan 0.000 0.483 122 E N -0.636 119.574 120.200 0.018 0.000 2.456 122 E HA 0.622 4.972 4.350 0.000 0.000 0.276 122 E C -0.811 175.857 176.600 0.113 0.000 0.981 122 E CA -0.745 55.700 56.400 0.075 0.000 0.814 122 E CB 1.280 31.080 29.700 0.167 0.000 1.382 122 E HN 0.093 nan 8.360 nan 0.000 0.459 123 L N 1.121 122.393 121.223 0.082 0.000 2.309 123 L HA 0.902 5.242 4.340 0.000 0.000 0.282 123 L C 0.382 177.288 176.870 0.060 0.000 1.036 123 L CA -0.310 54.570 54.840 0.067 0.000 0.806 123 L CB 1.346 43.410 42.059 0.009 0.000 1.220 123 L HN 0.695 nan 8.230 nan 0.000 0.429 124 G N 2.053 110.884 108.800 0.051 0.000 2.352 124 G HA2 0.191 4.151 3.960 0.000 0.000 0.302 124 G HA3 0.191 4.151 3.960 0.000 0.000 0.302 124 G C -1.824 172.952 174.900 -0.206 0.000 1.370 124 G CA -0.800 44.210 45.100 -0.150 0.000 0.918 124 G HN 0.570 nan 8.290 nan 0.000 0.610 125 E N -0.045 119.949 120.200 -0.343 0.000 2.081 125 E HA 0.656 5.006 4.350 0.000 0.000 0.281 125 E C -1.378 174.997 176.600 -0.376 0.000 0.986 125 E CA -0.584 55.685 56.400 -0.219 0.000 0.796 125 E CB 0.418 30.043 29.700 -0.125 0.000 1.085 125 E HN 0.447 nan 8.360 nan 0.000 0.398 126 Y N 2.177 122.476 120.300 -0.002 0.000 2.487 126 Y HA 0.589 5.139 4.550 0.000 0.000 0.337 126 Y C -0.292 175.610 175.900 0.004 0.000 1.076 126 Y CA -1.256 56.843 58.100 -0.001 0.000 1.115 126 Y CB 2.188 40.645 38.460 -0.004 0.000 1.235 126 Y HN 0.273 nan 8.280 nan 0.000 0.468 127 V N 4.451 124.461 119.914 0.161 0.000 2.380 127 V HA 0.263 4.383 4.120 0.000 0.000 0.268 127 V C -1.005 175.145 176.094 0.093 0.000 1.008 127 V CA -0.436 61.922 62.300 0.097 0.000 0.823 127 V CB 0.380 32.234 31.823 0.053 0.000 1.053 127 V HN 0.456 nan 8.190 nan 0.000 0.446 128 L N 4.037 125.315 121.223 0.092 0.000 2.325 128 L HA 0.708 5.048 4.340 0.000 0.000 0.279 128 L C 0.844 177.760 176.870 0.077 0.000 1.054 128 L CA 0.418 55.301 54.840 0.072 0.000 0.804 128 L CB 2.069 44.157 42.059 0.049 0.000 1.200 128 L HN 0.723 nan 8.230 nan 0.000 0.436 129 T N 0.071 114.667 114.554 0.070 0.000 2.943 129 T HA 0.708 5.058 4.350 0.000 0.000 0.284 129 T C -0.759 174.027 174.700 0.142 0.000 1.015 129 T CA -0.573 61.570 62.100 0.073 0.000 1.042 129 T CB 1.670 70.552 68.868 0.023 0.000 1.055 129 T HN 0.483 nan 8.240 nan 0.000 0.500 130 Y N -0.740 119.547 120.300 -0.022 0.000 2.609 130 Y HA 0.622 5.172 4.550 0.000 0.000 0.336 130 Y C -0.463 175.417 175.900 -0.033 0.000 1.129 130 Y CA -1.502 56.583 58.100 -0.024 0.000 1.040 130 Y CB 1.074 39.523 38.460 -0.018 0.000 1.310 130 Y HN 0.798 nan 8.280 nan 0.000 0.460 131 K N 2.990 123.412 120.400 0.037 0.000 2.343 131 K HA 0.200 4.520 4.320 0.000 0.000 0.250 131 K C -2.082 174.241 176.600 -0.461 0.000 1.087 131 K CA -0.697 55.509 56.287 -0.135 0.000 0.853 131 K CB -0.490 32.064 32.500 0.089 0.000 1.133 131 K HN 0.490 nan 8.250 nan 0.000 0.509 132 P HA -0.179 nan 4.420 nan 0.000 0.248 132 P C 0.833 178.105 177.300 -0.048 0.000 1.331 132 P CA 0.610 63.697 63.100 -0.021 0.000 0.699 132 P CB -0.045 31.664 31.700 0.015 0.000 1.196 133 H N 0.629 119.675 119.070 -0.039 0.000 2.293 133 H HA 0.003 4.559 4.556 0.000 0.000 0.300 133 H C -1.279 174.019 175.328 -0.051 0.000 1.082 133 H CA 1.135 57.163 56.048 -0.034 0.000 1.308 133 H CB -1.664 28.084 29.762 -0.023 0.000 1.375 133 H HN 0.123 nan 8.280 nan 0.000 0.495 134 P HA 0.083 nan 4.420 nan 0.000 0.276 134 P C -0.254 176.885 177.300 -0.269 0.000 1.243 134 P CA 0.070 62.993 63.100 -0.295 0.000 0.768 134 P CB 1.169 32.861 31.700 -0.013 0.000 0.856 135 E N 0.844 120.896 120.200 -0.246 0.000 2.478 135 E HA 0.159 4.509 4.350 0.000 0.000 0.262 135 E C -0.192 176.313 176.600 -0.159 0.000 1.243 135 E CA 0.078 56.370 56.400 -0.180 0.000 1.039 135 E CB 0.398 30.027 29.700 -0.119 0.000 0.983 135 E HN 0.265 nan 8.360 nan 0.000 0.479 136 V N 2.416 122.254 119.914 -0.127 0.000 3.999 136 V HA 0.079 4.199 4.120 0.000 0.000 0.256 136 V C -2.676 173.405 176.094 -0.021 0.000 0.895 136 V CA -1.206 61.037 62.300 -0.095 0.000 1.233 136 V CB 1.454 33.172 31.823 -0.176 0.000 0.783 136 V HN 0.469 nan 8.190 nan 0.000 0.493 137 P HA 0.181 nan 4.420 nan 0.000 0.264 137 P C -0.025 177.307 177.300 0.052 0.000 1.236 137 P CA 0.284 63.404 63.100 0.033 0.000 0.811 137 P CB 0.901 32.614 31.700 0.022 0.000 0.840 138 I N 3.742 124.360 120.570 0.081 0.000 2.291 138 I HA 0.128 4.298 4.170 0.000 0.000 0.290 138 I C 0.237 176.398 176.117 0.074 0.000 1.050 138 I CA -0.696 60.655 61.300 0.085 0.000 1.245 138 I CB 0.588 38.656 38.000 0.113 0.000 1.405 138 I HN 0.303 nan 8.210 nan 0.000 0.478 139 Q N 6.000 125.841 119.800 0.067 0.000 2.421 139 Q HA 0.381 4.721 4.340 0.000 0.000 0.255 139 Q C -1.145 174.901 176.000 0.076 0.000 1.013 139 Q CA -0.285 55.561 55.803 0.072 0.000 0.895 139 Q CB 1.552 30.324 28.738 0.056 0.000 1.271 139 Q HN 0.583 nan 8.270 nan 0.000 0.460 140 L N 2.329 123.614 121.223 0.105 0.000 2.811 140 L HA 0.208 4.548 4.340 0.000 0.000 0.251 140 L C -1.564 175.410 176.870 0.174 0.000 0.971 140 L CA -0.038 54.862 54.840 0.100 0.000 0.990 140 L CB 1.184 43.279 42.059 0.060 0.000 1.320 140 L HN 0.609 nan 8.230 nan 0.000 0.473 141 K N 3.211 123.685 120.400 0.124 0.000 2.203 141 K HA 0.983 5.303 4.320 0.000 0.000 0.251 141 K C -1.220 175.437 176.600 0.096 0.000 0.944 141 K CA -0.863 55.501 56.287 0.128 0.000 0.829 141 K CB 3.148 35.675 32.500 0.045 0.000 1.125 141 K HN 0.250 nan 8.250 nan 0.000 0.430 142 V N 0.027 120.001 119.914 0.101 0.000 3.278 142 V HA 0.425 4.545 4.120 0.000 0.000 0.276 142 V C -1.783 174.342 176.094 0.052 0.000 1.848 142 V CA 0.298 62.635 62.300 0.062 0.000 0.998 142 V CB 1.418 33.270 31.823 0.048 0.000 1.233 142 V HN 1.251 nan 8.190 nan 0.000 0.482 143 S N -0.288 115.431 115.700 0.033 0.000 2.922 143 S HA 0.233 4.703 4.470 0.000 0.000 0.854 143 S C -1.333 173.278 174.600 0.018 0.000 0.921 143 S CA 0.278 58.491 58.200 0.022 0.000 1.418 143 S CB -0.609 62.601 63.200 0.017 0.000 1.015 143 S HN 2.338 nan 8.310 nan 0.000 0.230 144 V N 3.740 123.665 119.914 0.019 0.000 2.891 144 V HA 0.358 4.478 4.120 0.000 0.000 0.234 144 V C -0.049 176.062 176.094 0.028 0.000 1.898 144 V CA 0.093 62.405 62.300 0.021 0.000 0.777 144 V CB 0.727 32.561 31.823 0.018 0.000 1.239 144 V HN 2.503 nan 8.190 nan 0.000 0.540 145 V N 2.656 122.593 119.914 0.038 0.000 3.738 145 V HA 0.199 4.319 4.120 0.000 0.000 0.531 145 V C 0.980 177.099 176.094 0.040 0.000 0.682 145 V CA 0.845 63.172 62.300 0.044 0.000 2.089 145 V CB -1.323 30.520 31.823 0.033 0.000 2.491 145 V HN 2.866 nan 8.190 nan 0.000 0.517 146 A N 0.000 122.849 122.820 0.048 0.000 2.254 146 A HA 0.000 4.320 4.320 0.000 0.000 0.244 146 A CA 0.000 52.061 52.037 0.039 0.000 0.836 146 A CB 0.000 19.018 19.000 0.030 0.000 0.831 146 A HN 0.000 nan 8.150 nan 0.000 0.486