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 1ch4_1_B DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLRVDP DATA SEQUENCE VNFKLLSHCL LVTLAAHLPA EFTPAVHASL DKVLASVSTV LTSKYR 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.055 176.094 -0.065 0.000 1.182 1 V CA 0.000 62.230 62.300 -0.116 0.000 1.235 1 V CB 0.000 31.801 31.823 -0.036 0.000 1.184 2 H N 6.079 125.152 119.070 0.005 0.000 3.036 2 H HA 0.689 5.254 4.556 0.015 0.000 0.295 2 H C -1.380 173.949 175.328 0.001 0.000 1.124 2 H CA -1.262 54.787 56.048 0.001 0.000 1.507 2 H CB 0.630 30.392 29.762 0.001 0.000 1.591 2 H HN 0.550 nan 8.280 nan 0.000 0.510 3 L N 2.761 124.066 121.223 0.138 0.000 2.317 3 L HA 0.508 4.857 4.340 0.017 0.000 0.281 3 L C 0.563 177.461 176.870 0.045 0.000 1.024 3 L CA -0.916 53.975 54.840 0.086 0.000 0.810 3 L CB 2.078 44.170 42.059 0.054 0.000 1.240 3 L HN 0.754 nan 8.230 nan 0.000 0.427 4 T N -0.945 113.625 114.554 0.026 0.000 2.849 4 T HA 0.241 4.601 4.350 0.017 0.000 0.284 4 T C -1.941 172.765 174.700 0.011 0.000 1.004 4 T CA -1.665 60.440 62.100 0.008 0.000 1.021 4 T CB 1.204 70.069 68.868 -0.005 0.000 1.013 4 T HN 0.313 nan 8.240 nan 0.000 0.527 5 P HA -0.120 nan 4.420 nan 0.000 0.217 5 P C 1.133 178.439 177.300 0.010 0.000 1.151 5 P CA 1.165 64.269 63.100 0.006 0.000 0.849 5 P CB 0.002 31.703 31.700 0.002 0.000 0.787 6 E N -0.630 119.576 120.200 0.010 0.000 2.150 6 E HA -0.148 4.212 4.350 0.017 0.000 0.193 6 E C 1.865 178.477 176.600 0.020 0.000 0.985 6 E CA 1.022 57.430 56.400 0.013 0.000 0.814 6 E CB -0.580 29.125 29.700 0.008 0.000 0.752 6 E HN 0.442 nan 8.360 nan 0.000 0.466 7 E N 0.620 120.833 120.200 0.022 0.000 2.060 7 E HA -0.048 4.312 4.350 0.017 0.000 0.189 7 E C 1.854 178.476 176.600 0.037 0.000 0.974 7 E CA 0.581 57.001 56.400 0.032 0.000 0.808 7 E CB -0.001 29.722 29.700 0.038 0.000 0.768 7 E HN 0.117 nan 8.360 nan 0.000 0.453 8 K N 0.875 121.291 120.400 0.027 0.000 2.063 8 K HA -0.155 4.175 4.320 0.017 0.000 0.208 8 K C 2.497 179.114 176.600 0.029 0.000 1.048 8 K CA 1.762 58.061 56.287 0.020 0.000 0.928 8 K CB -0.156 32.348 32.500 0.006 0.000 0.713 8 K HN 0.079 nan 8.250 nan 0.000 0.442 9 S N 0.872 116.590 115.700 0.030 0.000 2.368 9 S HA -0.098 4.382 4.470 0.017 0.000 0.224 9 S C 2.311 176.945 174.600 0.056 0.000 1.029 9 S CA 0.921 59.143 58.200 0.037 0.000 0.988 9 S CB -0.326 62.891 63.200 0.028 0.000 0.838 9 S HN 0.305 nan 8.310 nan 0.000 0.462 10 A N 2.145 124.999 122.820 0.056 0.000 1.933 10 A HA 0.047 4.377 4.320 0.017 0.000 0.218 10 A C 2.554 180.202 177.584 0.107 0.000 1.175 10 A CA 1.829 53.908 52.037 0.071 0.000 0.628 10 A CB -1.232 17.802 19.000 0.057 0.000 0.814 10 A HN 1.031 nan 8.150 nan 0.000 0.444 11 V N -3.161 116.818 119.914 0.109 0.000 2.453 11 V HA -0.132 3.998 4.120 0.017 0.000 0.247 11 V C 2.155 178.366 176.094 0.195 0.000 1.048 11 V CA 2.553 64.950 62.300 0.161 0.000 1.049 11 V CB -1.767 30.128 31.823 0.120 0.000 0.672 11 V HN 0.370 nan 8.190 nan 0.000 0.457 12 T N 1.253 115.885 114.554 0.131 0.000 2.635 12 T HA -0.177 4.183 4.350 0.017 0.000 0.267 12 T C 2.177 176.983 174.700 0.177 0.000 1.040 12 T CA 2.576 64.760 62.100 0.139 0.000 1.156 12 T CB -0.701 68.211 68.868 0.073 0.000 0.863 12 T HN 0.800 nan 8.240 nan 0.000 0.430 13 A N 1.961 124.862 122.820 0.135 0.000 1.883 13 A HA -0.050 4.280 4.320 0.017 0.000 0.217 13 A C 2.293 179.963 177.584 0.143 0.000 1.186 13 A CA 1.358 53.465 52.037 0.117 0.000 0.624 13 A CB -0.959 18.094 19.000 0.089 0.000 0.822 13 A HN 0.436 nan 8.150 nan 0.000 0.444 14 L N -1.000 120.333 121.223 0.184 0.000 1.990 14 L HA -0.202 4.148 4.340 0.017 0.000 0.213 14 L C 2.290 179.293 176.870 0.221 0.000 1.072 14 L CA 2.421 57.388 54.840 0.211 0.000 0.755 14 L CB -1.231 40.999 42.059 0.285 0.000 0.889 14 L HN 0.765 nan 8.230 nan 0.000 0.432 15 W N 0.845 122.204 121.300 0.099 0.000 2.374 15 W HA -0.146 4.523 4.660 0.014 0.000 0.288 15 W C 2.055 178.614 176.519 0.067 0.000 1.218 15 W CA 1.273 58.677 57.345 0.097 0.000 1.245 15 W CB -0.286 29.242 29.460 0.114 0.000 1.126 15 W HN 0.389 nan 8.180 nan 0.000 0.545 16 G N 0.542 109.439 108.800 0.162 0.000 2.448 16 G HA2 -0.273 3.696 3.960 0.017 0.000 0.219 16 G HA3 -0.273 3.696 3.960 0.017 0.000 0.219 16 G C 1.462 176.349 174.900 -0.022 0.000 1.127 16 G CA 0.625 45.765 45.100 0.067 0.000 0.766 16 G HN 0.235 nan 8.290 nan 0.000 0.552 17 K N -0.180 120.198 120.400 -0.037 0.000 2.404 17 K HA 0.209 4.539 4.320 0.017 0.000 0.194 17 K C 0.034 176.551 176.600 -0.139 0.000 1.023 17 K CA -0.296 55.956 56.287 -0.059 0.000 1.094 17 K CB 0.885 33.375 32.500 -0.016 0.000 0.841 17 K HN 0.115 nan 8.250 nan 0.000 0.523 18 V N 3.070 122.813 119.914 -0.286 0.000 2.455 18 V HA -0.008 4.122 4.120 0.017 0.000 0.273 18 V C 0.203 176.095 176.094 -0.336 0.000 1.045 18 V CA -0.625 61.420 62.300 -0.424 0.000 0.976 18 V CB 0.719 32.001 31.823 -0.902 0.000 0.993 18 V HN 0.236 nan 8.190 nan 0.000 0.475 19 N N 5.301 123.855 118.700 -0.243 0.000 2.421 19 N HA 0.051 4.801 4.740 0.017 0.000 0.260 19 N C 0.806 176.193 175.510 -0.205 0.000 1.173 19 N CA 0.133 53.078 53.050 -0.176 0.000 0.960 19 N CB 1.279 39.697 38.487 -0.115 0.000 1.273 19 N HN 0.399 nan 8.380 nan 0.000 0.497 20 V N 2.585 122.395 119.914 -0.173 0.000 2.594 20 V HA -0.215 3.915 4.120 0.017 0.000 0.253 20 V C 1.311 177.350 176.094 -0.092 0.000 1.069 20 V CA 1.548 63.770 62.300 -0.130 0.000 1.082 20 V CB -0.366 31.430 31.823 -0.045 0.000 0.680 20 V HN 0.566 nan 8.190 nan 0.000 0.469 21 D N 0.792 121.146 120.400 -0.077 0.000 2.077 21 D HA -0.213 4.437 4.640 0.017 0.000 0.193 21 D C 2.157 178.409 176.300 -0.081 0.000 0.989 21 D CA 1.830 55.795 54.000 -0.059 0.000 0.831 21 D CB -0.446 40.328 40.800 -0.044 0.000 0.979 21 D HN 0.759 nan 8.370 nan 0.000 0.449 22 E N 0.751 120.891 120.200 -0.101 0.000 2.208 22 E HA -0.068 4.292 4.350 0.017 0.000 0.193 22 E C 1.877 178.350 176.600 -0.213 0.000 0.988 22 E CA 0.605 56.937 56.400 -0.113 0.000 0.828 22 E CB -0.041 29.620 29.700 -0.064 0.000 0.763 22 E HN 0.056 nan 8.360 nan 0.000 0.478 23 V N 1.278 121.013 119.914 -0.298 0.000 2.446 23 V HA -0.047 4.082 4.120 0.017 0.000 0.244 23 V C 2.447 178.403 176.094 -0.229 0.000 1.039 23 V CA 1.671 63.738 62.300 -0.388 0.000 1.045 23 V CB -0.459 31.095 31.823 -0.450 0.000 0.681 23 V HN 0.533 nan 8.190 nan 0.000 0.459 24 G N 0.421 109.131 108.800 -0.150 0.000 2.459 24 G HA2 -0.190 3.780 3.960 0.017 0.000 0.217 24 G HA3 -0.190 3.780 3.960 0.017 0.000 0.217 24 G C 1.646 176.492 174.900 -0.091 0.000 1.183 24 G CA 0.982 46.026 45.100 -0.093 0.000 0.776 24 G HN 0.571 nan 8.290 nan 0.000 0.552 25 G N 0.069 108.821 108.800 -0.081 0.000 2.448 25 G HA2 -0.137 3.833 3.960 0.017 0.000 0.219 25 G HA3 -0.137 3.833 3.960 0.017 0.000 0.219 25 G C 1.552 176.404 174.900 -0.080 0.000 1.127 25 G CA 1.175 46.236 45.100 -0.066 0.000 0.766 25 G HN 0.546 nan 8.290 nan 0.000 0.552 26 E N 0.183 120.323 120.200 -0.099 0.000 2.112 26 E HA 0.100 4.460 4.350 0.017 0.000 0.190 26 E C 2.773 179.307 176.600 -0.109 0.000 0.979 26 E CA 0.680 57.026 56.400 -0.091 0.000 0.814 26 E CB -0.130 29.521 29.700 -0.080 0.000 0.762 26 E HN 0.317 nan 8.360 nan 0.000 0.460 27 A N 1.810 124.551 122.820 -0.130 0.000 1.858 27 A HA -0.160 4.170 4.320 0.017 0.000 0.216 27 A C 2.205 179.718 177.584 -0.118 0.000 1.190 27 A CA 0.973 52.930 52.037 -0.133 0.000 0.617 27 A CB -0.757 18.160 19.000 -0.138 0.000 0.827 27 A HN 0.399 nan 8.150 nan 0.000 0.443 28 L N -0.329 120.828 121.223 -0.110 0.000 2.083 28 L HA -0.122 4.228 4.340 0.017 0.000 0.209 28 L C 2.434 179.222 176.870 -0.138 0.000 1.083 28 L CA 2.066 56.830 54.840 -0.126 0.000 0.752 28 L CB -1.317 40.669 42.059 -0.122 0.000 0.899 28 L HN 0.461 nan 8.230 nan 0.000 0.433 29 G N -0.491 108.241 108.800 -0.113 0.000 2.402 29 G HA2 -0.248 3.722 3.960 0.017 0.000 0.216 29 G HA3 -0.248 3.722 3.960 0.017 0.000 0.216 29 G C 1.689 176.522 174.900 -0.113 0.000 1.162 29 G CA 0.320 45.358 45.100 -0.104 0.000 0.777 29 G HN 0.333 nan 8.290 nan 0.000 0.539 30 R N -0.512 119.916 120.500 -0.119 0.000 2.081 30 R HA -0.002 4.348 4.340 0.017 0.000 0.235 30 R C 2.499 178.709 176.300 -0.150 0.000 1.131 30 R CA 1.152 57.166 56.100 -0.144 0.000 0.960 30 R CB -0.573 29.634 30.300 -0.155 0.000 0.856 30 R HN 0.378 nan 8.270 nan 0.000 0.436 31 L N 1.218 122.384 121.223 -0.094 0.000 2.042 31 L HA -0.181 4.169 4.340 0.017 0.000 0.210 31 L C 1.966 178.789 176.870 -0.078 0.000 1.076 31 L CA 1.722 56.556 54.840 -0.011 0.000 0.749 31 L CB -0.221 41.833 42.059 -0.009 0.000 0.893 31 L HN 0.136 nan 8.230 nan 0.000 0.432 32 L N -2.117 119.040 121.223 -0.109 0.000 2.109 32 L HA -0.121 4.229 4.340 0.017 0.000 0.207 32 L C 2.381 179.170 176.870 -0.135 0.000 1.086 32 L CA 0.634 55.411 54.840 -0.104 0.000 0.760 32 L CB -0.678 41.323 42.059 -0.096 0.000 0.910 32 L HN 0.114 nan 8.230 nan 0.000 0.437 33 V N -0.449 119.376 119.914 -0.148 0.000 2.283 33 V HA -0.194 3.936 4.120 0.017 0.000 0.243 33 V C 2.379 178.334 176.094 -0.232 0.000 1.039 33 V CA 1.431 63.638 62.300 -0.155 0.000 1.016 33 V CB -0.030 31.712 31.823 -0.134 0.000 0.650 33 V HN 0.165 nan 8.190 nan 0.000 0.449 34 V N -1.771 117.935 119.914 -0.346 0.000 2.407 34 V HA -0.107 4.023 4.120 0.017 0.000 0.245 34 V C 0.900 176.522 176.094 -0.787 0.000 1.041 34 V CA 1.230 63.186 62.300 -0.574 0.000 1.040 34 V CB -0.526 30.822 31.823 -0.791 0.000 0.671 34 V HN 0.568 nan 8.190 nan 0.000 0.455 35 Y N 1.220 121.264 120.300 -0.427 0.000 2.902 35 Y HA 0.359 4.917 4.550 0.013 0.000 0.353 35 Y C -1.470 173.825 175.900 -1.009 0.000 1.116 35 Y CA -3.205 54.320 58.100 -0.959 0.000 1.222 35 Y CB 0.192 38.123 38.460 -0.882 0.000 1.302 35 Y HN 0.195 nan 8.280 nan 0.000 0.590 36 P HA -0.167 nan 4.420 nan 0.000 0.225 36 P C 0.994 178.261 177.300 -0.055 0.000 1.148 36 P CA 1.300 64.285 63.100 -0.190 0.000 0.779 36 P CB -0.034 31.629 31.700 -0.061 0.000 0.780 37 W N 1.180 122.552 121.300 0.120 0.000 2.525 37 W HA -0.051 4.617 4.660 0.013 0.000 0.259 37 W C 1.553 178.153 176.519 0.135 0.000 1.253 37 W CA 1.532 58.933 57.345 0.093 0.000 1.262 37 W CB -2.460 27.052 29.460 0.086 0.000 1.122 37 W HN -0.069 nan 8.180 nan 0.000 0.607 38 T N -1.798 112.776 114.554 0.034 0.000 3.035 38 T HA -0.136 4.224 4.350 0.017 0.000 0.268 38 T C 1.524 176.439 174.700 0.360 0.000 1.109 38 T CA 1.333 63.613 62.100 0.301 0.000 1.119 38 T CB -0.504 68.447 68.868 0.138 0.000 0.900 38 T HN 0.429 nan 8.240 nan 0.000 0.503 39 Q N 0.748 120.657 119.800 0.182 0.000 2.170 39 Q HA -0.062 4.288 4.340 0.017 0.000 0.203 39 Q C 2.454 178.518 176.000 0.107 0.000 0.976 39 Q CA 1.058 56.958 55.803 0.161 0.000 0.858 39 Q CB -0.293 28.490 28.738 0.076 0.000 0.907 39 Q HN 0.550 nan 8.270 nan 0.000 0.433 40 R N 0.180 120.686 120.500 0.011 0.000 2.200 40 R HA -0.154 4.196 4.340 0.017 0.000 0.234 40 R C 1.099 177.216 176.300 -0.304 0.000 1.127 40 R CA 1.071 57.072 56.100 -0.164 0.000 0.989 40 R CB -0.028 30.115 30.300 -0.262 0.000 0.869 40 R HN 0.205 nan 8.270 nan 0.000 0.459 41 F N -1.421 118.428 119.950 -0.170 0.000 2.743 41 F HA 0.099 4.636 4.527 0.016 0.000 0.297 41 F C 0.558 175.899 175.800 -0.766 0.000 1.131 41 F CA 0.449 58.156 58.000 -0.488 0.000 1.426 41 F CB 0.429 38.992 39.000 -0.728 0.000 1.116 41 F HN -0.061 nan 8.300 nan 0.000 0.583 42 F N -0.956 118.897 119.950 -0.161 0.000 2.815 42 F HA 0.215 4.752 4.527 0.016 0.000 0.323 42 F C 1.363 176.989 175.800 -0.291 0.000 1.151 42 F CA -0.664 57.028 58.000 -0.514 0.000 1.191 42 F CB -0.407 38.191 39.000 -0.670 0.000 1.069 42 F HN -0.128 nan 8.300 nan 0.000 0.514 43 E N 0.333 120.536 120.200 0.004 0.000 2.153 43 E HA -0.183 4.177 4.350 0.017 0.000 0.194 43 E C 2.183 178.846 176.600 0.105 0.000 0.988 43 E CA 1.642 58.073 56.400 0.051 0.000 0.811 43 E CB -0.073 29.636 29.700 0.014 0.000 0.746 43 E HN 0.377 nan 8.360 nan 0.000 0.466 44 S N 0.812 116.578 115.700 0.111 0.000 2.402 44 S HA -0.191 4.289 4.470 0.017 0.000 0.233 44 S C 1.647 176.453 174.600 0.344 0.000 1.030 44 S CA 0.865 59.181 58.200 0.193 0.000 1.003 44 S CB -0.477 62.839 63.200 0.193 0.000 0.813 44 S HN 0.142 nan 8.310 nan 0.000 0.477 45 F N 2.938 122.937 119.950 0.082 0.000 2.408 45 F HA 0.302 4.839 4.527 0.016 0.000 0.300 45 F C 2.005 177.829 175.800 0.040 0.000 1.090 45 F CA 0.006 58.045 58.000 0.065 0.000 1.427 45 F CB -1.324 37.726 39.000 0.084 0.000 1.070 45 F HN 0.570 nan 8.300 nan 0.000 0.549 46 G N -0.451 108.483 108.800 0.224 0.000 2.358 46 G HA2 -0.170 3.800 3.960 0.017 0.000 0.198 46 G HA3 -0.170 3.800 3.960 0.017 0.000 0.198 46 G C -1.265 173.695 174.900 0.099 0.000 1.220 46 G CA -0.443 44.732 45.100 0.125 0.000 1.187 46 G HN 0.121 nan 8.290 nan 0.000 0.544 47 D N 0.929 121.370 120.400 0.069 0.000 2.317 47 D HA 0.562 5.212 4.640 0.017 0.000 0.252 47 D C 1.106 177.436 176.300 0.050 0.000 1.174 47 D CA -0.080 53.950 54.000 0.049 0.000 0.866 47 D CB 0.491 41.309 40.800 0.031 0.000 1.127 47 D HN 0.451 nan 8.370 nan 0.000 0.467 48 L N 2.983 124.233 121.223 0.045 0.000 3.267 48 L HA 0.112 4.462 4.340 0.017 0.000 0.289 48 L C 1.634 178.513 176.870 0.016 0.000 1.260 48 L CA -0.183 54.677 54.840 0.033 0.000 1.034 48 L CB 0.246 42.333 42.059 0.046 0.000 1.413 48 L HN 0.358 nan 8.230 nan 0.000 0.594 49 S N -1.405 114.303 115.700 0.014 0.000 2.515 49 S HA -0.009 4.471 4.470 0.017 0.000 0.231 49 S C 0.959 175.558 174.600 -0.001 0.000 0.987 49 S CA 0.624 58.829 58.200 0.008 0.000 0.936 49 S CB -0.482 62.724 63.200 0.010 0.000 0.766 49 S HN 0.512 nan 8.310 nan 0.000 0.528 50 T N -3.650 110.900 114.554 -0.007 0.000 2.841 50 T HA 0.564 4.924 4.350 0.017 0.000 0.296 50 T C -2.797 171.889 174.700 -0.023 0.000 1.166 50 T CA -1.755 60.337 62.100 -0.014 0.000 1.007 50 T CB 1.320 70.181 68.868 -0.012 0.000 1.253 50 T HN -0.261 nan 8.240 nan 0.000 0.511 51 P HA -0.122 nan 4.420 nan 0.000 0.216 51 P C 1.023 178.304 177.300 -0.032 0.000 1.154 51 P CA 1.304 64.380 63.100 -0.040 0.000 0.865 51 P CB -0.010 31.663 31.700 -0.045 0.000 0.789 52 D N -0.437 119.949 120.400 -0.024 0.000 2.084 52 D HA -0.157 4.493 4.640 0.017 0.000 0.194 52 D C 2.038 178.329 176.300 -0.015 0.000 0.990 52 D CA 1.652 55.640 54.000 -0.020 0.000 0.826 52 D CB -0.890 39.900 40.800 -0.016 0.000 0.971 52 D HN 0.072 nan 8.370 nan 0.000 0.453 53 A N 1.335 124.149 122.820 -0.010 0.000 1.884 53 A HA -0.207 4.123 4.320 0.017 0.000 0.219 53 A C 2.670 180.253 177.584 -0.002 0.000 1.197 53 A CA 2.044 54.079 52.037 -0.003 0.000 0.637 53 A CB -1.025 17.976 19.000 0.002 0.000 0.827 53 A HN 0.159 nan 8.150 nan 0.000 0.450 54 V N -0.092 119.816 119.914 -0.010 0.000 2.261 54 V HA -0.296 3.834 4.120 0.017 0.000 0.246 54 V C 2.656 178.738 176.094 -0.019 0.000 1.047 54 V CA 2.101 64.393 62.300 -0.014 0.000 1.015 54 V CB -0.715 31.087 31.823 -0.035 0.000 0.642 54 V HN 0.533 nan 8.190 nan 0.000 0.446 55 M N 0.561 120.144 119.600 -0.028 0.000 2.296 55 M HA -0.011 4.479 4.480 0.017 0.000 0.265 55 M C 2.166 178.452 176.300 -0.024 0.000 1.064 55 M CA 1.748 57.029 55.300 -0.031 0.000 1.109 55 M CB -1.687 30.893 32.600 -0.034 0.000 1.396 55 M HN 0.456 nan 8.290 nan 0.000 0.430 56 G N 0.087 108.876 108.800 -0.018 0.000 2.623 56 G HA2 -0.112 3.858 3.960 0.017 0.000 0.214 56 G HA3 -0.112 3.858 3.960 0.017 0.000 0.214 56 G C 0.804 175.695 174.900 -0.015 0.000 1.138 56 G CA -0.165 44.925 45.100 -0.016 0.000 0.794 56 G HN 0.392 nan 8.290 nan 0.000 0.535 57 N N 1.455 120.150 118.700 -0.009 0.000 2.438 57 N HA 0.077 4.827 4.740 0.017 0.000 0.267 57 N C -1.250 174.243 175.510 -0.029 0.000 1.222 57 N CA -1.380 51.666 53.050 -0.007 0.000 0.930 57 N CB 2.044 40.547 38.487 0.027 0.000 1.083 57 N HN 0.038 nan 8.380 nan 0.000 0.476 58 P HA -0.062 nan 4.420 nan 0.000 0.225 58 P C 0.819 178.048 177.300 -0.118 0.000 1.156 58 P CA 0.744 63.804 63.100 -0.067 0.000 0.787 58 P CB 0.559 32.224 31.700 -0.058 0.000 0.802 59 K N 0.031 120.312 120.400 -0.199 0.000 2.097 59 K HA -0.019 4.311 4.320 0.017 0.000 0.205 59 K C 2.144 178.539 176.600 -0.342 0.000 1.050 59 K CA 0.724 56.734 56.287 -0.462 0.000 0.938 59 K CB -1.093 30.884 32.500 -0.870 0.000 0.718 59 K HN 0.077 nan 8.250 nan 0.000 0.442 60 V N 1.744 121.617 119.914 -0.067 0.000 2.261 60 V HA -0.261 3.869 4.120 0.017 0.000 0.246 60 V C 2.208 178.319 176.094 0.029 0.000 1.047 60 V CA 1.776 64.123 62.300 0.079 0.000 1.015 60 V CB -0.342 31.511 31.823 0.050 0.000 0.642 60 V HN 0.319 nan 8.190 nan 0.000 0.446 61 K N 0.327 120.718 120.400 -0.015 0.000 2.032 61 K HA -0.176 4.154 4.320 0.017 0.000 0.209 61 K C 2.247 178.842 176.600 -0.008 0.000 1.048 61 K CA 1.710 57.985 56.287 -0.021 0.000 0.927 61 K CB -0.497 31.985 32.500 -0.031 0.000 0.712 61 K HN 0.487 nan 8.250 nan 0.000 0.441 62 A N 0.592 123.404 122.820 -0.013 0.000 1.898 62 A HA -0.192 4.138 4.320 0.017 0.000 0.216 62 A C 1.986 179.613 177.584 0.072 0.000 1.181 62 A CA 1.675 53.716 52.037 0.006 0.000 0.620 62 A CB -0.692 18.291 19.000 -0.027 0.000 0.819 62 A HN 0.345 nan 8.150 nan 0.000 0.442 63 H N -0.164 118.908 119.070 0.003 0.000 2.353 63 H HA -0.019 4.547 4.556 0.016 0.000 0.300 63 H C 2.186 177.572 175.328 0.097 0.000 1.090 63 H CA 1.633 57.747 56.048 0.109 0.000 1.327 63 H CB -0.575 29.353 29.762 0.277 0.000 1.383 63 H HN 0.349 nan 8.280 nan 0.000 0.508 64 G N 0.256 109.067 108.800 0.018 0.000 2.442 64 G HA2 -0.304 3.666 3.960 0.017 0.000 0.219 64 G HA3 -0.304 3.666 3.960 0.017 0.000 0.219 64 G C 1.720 176.591 174.900 -0.048 0.000 1.141 64 G CA 0.810 45.878 45.100 -0.052 0.000 0.763 64 G HN 0.422 nan 8.290 nan 0.000 0.554 65 K N 0.110 120.497 120.400 -0.021 0.000 2.103 65 K HA -0.029 4.301 4.320 0.017 0.000 0.204 65 K C 2.467 179.075 176.600 0.014 0.000 1.052 65 K CA 1.031 57.316 56.287 -0.002 0.000 0.945 65 K CB -0.060 32.441 32.500 0.001 0.000 0.722 65 K HN 0.073 nan 8.250 nan 0.000 0.443 66 K N 0.358 120.754 120.400 -0.007 0.000 2.057 66 K HA -0.091 4.239 4.320 0.017 0.000 0.207 66 K C 1.842 178.448 176.600 0.011 0.000 1.049 66 K CA 1.073 57.364 56.287 0.007 0.000 0.931 66 K CB -0.213 32.290 32.500 0.005 0.000 0.714 66 K HN -0.043 nan 8.250 nan 0.000 0.440 67 V N 0.897 120.772 119.914 -0.066 0.000 2.261 67 V HA -0.251 3.879 4.120 0.017 0.000 0.246 67 V C 2.191 178.372 176.094 0.146 0.000 1.047 67 V CA 1.701 64.009 62.300 0.014 0.000 1.015 67 V CB -0.424 31.361 31.823 -0.064 0.000 0.642 67 V HN 0.294 nan 8.190 nan 0.000 0.446 68 L N 0.123 121.432 121.223 0.144 0.000 2.131 68 L HA -0.101 4.249 4.340 0.017 0.000 0.210 68 L C 2.572 179.659 176.870 0.362 0.000 1.092 68 L CA 1.588 56.602 54.840 0.290 0.000 0.759 68 L CB -1.103 41.089 42.059 0.222 0.000 0.903 68 L HN 0.518 nan 8.230 nan 0.000 0.435 69 G N -0.281 108.657 108.800 0.230 0.000 2.514 69 G HA2 -0.338 3.632 3.960 0.017 0.000 0.217 69 G HA3 -0.338 3.632 3.960 0.017 0.000 0.217 69 G C 1.743 176.773 174.900 0.217 0.000 1.198 69 G CA 0.943 46.164 45.100 0.202 0.000 0.780 69 G HN 0.486 nan 8.290 nan 0.000 0.565 70 A N 0.236 123.195 122.820 0.231 0.000 1.917 70 A HA -0.070 4.260 4.320 0.017 0.000 0.219 70 A C 2.238 180.059 177.584 0.396 0.000 1.182 70 A CA 1.923 54.133 52.037 0.288 0.000 0.633 70 A CB -0.649 18.582 19.000 0.385 0.000 0.819 70 A HN 0.450 nan 8.150 nan 0.000 0.448 71 F N 1.297 121.410 119.950 0.272 0.000 2.134 71 F HA -0.146 4.392 4.527 0.017 0.000 0.299 71 F C 2.574 178.422 175.800 0.080 0.000 1.097 71 F CA 1.852 59.975 58.000 0.206 0.000 1.264 71 F CB -0.328 38.734 39.000 0.102 0.000 1.001 71 F HN 0.202 nan 8.300 nan 0.000 0.479 72 S N -0.378 115.382 115.700 0.101 0.000 2.383 72 S HA -0.223 4.257 4.470 0.017 0.000 0.227 72 S C 1.634 176.176 174.600 -0.096 0.000 1.026 72 S CA 1.413 59.599 58.200 -0.024 0.000 0.981 72 S CB -0.546 62.862 63.200 0.346 0.000 0.818 72 S HN 0.568 nan 8.310 nan 0.000 0.472 73 D N 1.184 121.578 120.400 -0.011 0.000 2.144 73 D HA -0.046 4.604 4.640 0.017 0.000 0.199 73 D C 2.046 178.301 176.300 -0.074 0.000 0.984 73 D CA 1.328 55.320 54.000 -0.013 0.000 0.834 73 D CB -0.654 40.114 40.800 -0.053 0.000 0.955 73 D HN 0.331 nan 8.370 nan 0.000 0.465 74 G N 0.505 109.202 108.800 -0.172 0.000 2.446 74 G HA2 -0.223 3.747 3.960 0.017 0.000 0.217 74 G HA3 -0.223 3.747 3.960 0.017 0.000 0.217 74 G C 1.760 176.531 174.900 -0.214 0.000 1.168 74 G CA 0.628 45.644 45.100 -0.140 0.000 0.771 74 G HN 0.363 nan 8.290 nan 0.000 0.551 75 L N 0.667 121.617 121.223 -0.456 0.000 2.131 75 L HA -0.071 4.279 4.340 0.017 0.000 0.210 75 L C 3.227 179.943 176.870 -0.255 0.000 1.092 75 L CA 0.868 55.447 54.840 -0.434 0.000 0.759 75 L CB -0.289 41.391 42.059 -0.632 0.000 0.903 75 L HN 0.341 nan 8.230 nan 0.000 0.435 76 A N -1.267 121.425 122.820 -0.214 0.000 2.209 76 A HA -0.109 4.221 4.320 0.017 0.000 0.212 76 A C 0.211 177.464 177.584 -0.551 0.000 1.158 76 A CA 0.799 52.626 52.037 -0.350 0.000 0.742 76 A CB -0.594 18.147 19.000 -0.431 0.000 0.790 76 A HN 0.587 nan 8.150 nan 0.000 0.472 77 H N -1.313 117.674 119.070 -0.139 0.000 2.823 77 H HA 0.270 4.836 4.556 0.016 0.000 0.222 77 H C 0.560 175.827 175.328 -0.101 0.000 1.414 77 H CA -0.775 55.204 56.048 -0.115 0.000 1.289 77 H CB 0.140 29.820 29.762 -0.136 0.000 1.970 77 H HN 0.058 nan 8.280 nan 0.000 0.517 78 L N 1.154 122.363 121.223 -0.023 0.000 2.127 78 L HA -0.157 4.192 4.340 0.017 0.000 0.211 78 L C 1.908 178.779 176.870 0.003 0.000 1.089 78 L CA 1.784 56.614 54.840 -0.018 0.000 0.757 78 L CB -0.634 41.405 42.059 -0.034 0.000 0.899 78 L HN 0.683 nan 8.230 nan 0.000 0.434 79 D N -1.416 118.986 120.400 0.004 0.000 2.351 79 D HA -0.188 4.462 4.640 0.017 0.000 0.216 79 D C 0.753 177.061 176.300 0.012 0.000 0.968 79 D CA 0.605 54.609 54.000 0.007 0.000 0.899 79 D CB -0.213 40.588 40.800 0.002 0.000 0.907 79 D HN 0.286 nan 8.370 nan 0.000 0.514 80 N N -0.193 118.518 118.700 0.018 0.000 2.651 80 N HA 0.119 4.869 4.740 0.017 0.000 0.277 80 N C 0.721 176.220 175.510 -0.018 0.000 1.787 80 N CA -0.235 52.813 53.050 -0.002 0.000 0.818 80 N CB 0.073 38.551 38.487 -0.014 0.000 1.316 80 N HN -0.028 nan 8.380 nan 0.000 0.503 81 L N -0.037 121.200 121.223 0.023 0.000 2.093 81 L HA -0.045 4.305 4.340 0.017 0.000 0.208 81 L C 2.233 179.167 176.870 0.106 0.000 1.085 81 L CA 1.051 55.945 54.840 0.091 0.000 0.755 81 L CB -0.078 42.059 42.059 0.131 0.000 0.904 81 L HN 0.346 nan 8.230 nan 0.000 0.435 82 K N -0.002 120.427 120.400 0.050 0.000 2.097 82 K HA -0.131 4.198 4.320 0.017 0.000 0.206 82 K C 2.027 178.630 176.600 0.004 0.000 1.049 82 K CA 1.309 57.617 56.287 0.035 0.000 0.933 82 K CB -0.228 32.278 32.500 0.009 0.000 0.717 82 K HN 0.329 nan 8.250 nan 0.000 0.442 83 G N -0.373 108.405 108.800 -0.036 0.000 2.404 83 G HA2 -0.203 3.767 3.960 0.017 0.000 0.215 83 G HA3 -0.203 3.767 3.960 0.017 0.000 0.215 83 G C 1.417 176.239 174.900 -0.130 0.000 1.174 83 G CA 1.246 46.303 45.100 -0.072 0.000 0.780 83 G HN 0.293 nan 8.290 nan 0.000 0.537 84 T N 0.829 115.249 114.554 -0.223 0.000 2.720 84 T HA -0.075 4.285 4.350 0.017 0.000 0.268 84 T C 1.607 176.056 174.700 -0.418 0.000 1.037 84 T CA 1.007 62.846 62.100 -0.434 0.000 1.144 84 T CB -0.250 68.227 68.868 -0.651 0.000 0.864 84 T HN 0.218 nan 8.240 nan 0.000 0.444 85 F N 0.393 120.307 119.950 -0.060 0.000 2.653 85 F HA 0.554 5.092 4.527 0.018 0.000 0.304 85 F C 1.983 177.767 175.800 -0.027 0.000 1.092 85 F CA -0.876 57.103 58.000 -0.035 0.000 1.279 85 F CB -0.590 38.386 39.000 -0.040 0.000 1.044 85 F HN 0.064 nan 8.300 nan 0.000 0.564 86 A N 0.463 123.338 122.820 0.093 0.000 1.884 86 A HA -0.314 4.016 4.320 0.017 0.000 0.219 86 A C 2.443 180.056 177.584 0.049 0.000 1.197 86 A CA 2.875 54.939 52.037 0.045 0.000 0.637 86 A CB -1.387 17.617 19.000 0.006 0.000 0.827 86 A HN 0.407 nan 8.150 nan 0.000 0.450 87 T N -1.958 112.627 114.554 0.050 0.000 2.867 87 T HA -0.001 4.359 4.350 0.017 0.000 0.268 87 T C 1.752 176.510 174.700 0.097 0.000 1.057 87 T CA 1.390 63.522 62.100 0.053 0.000 1.136 87 T CB -0.480 68.411 68.868 0.038 0.000 0.874 87 T HN 0.316 nan 8.240 nan 0.000 0.466 88 L N 0.902 122.232 121.223 0.177 0.000 2.217 88 L HA 0.038 4.388 4.340 0.017 0.000 0.211 88 L C 3.145 180.192 176.870 0.296 0.000 1.107 88 L CA 0.907 55.925 54.840 0.296 0.000 0.783 88 L CB -0.633 41.675 42.059 0.416 0.000 0.919 88 L HN 0.355 nan 8.230 nan 0.000 0.442 89 S N 0.125 115.904 115.700 0.131 0.000 2.383 89 S HA -0.207 4.273 4.470 0.017 0.000 0.229 89 S C 1.786 176.378 174.600 -0.013 0.000 1.030 89 S CA 1.573 59.778 58.200 0.008 0.000 1.002 89 S CB -0.004 63.168 63.200 -0.045 0.000 0.829 89 S HN 0.487 nan 8.310 nan 0.000 0.467 90 E N 0.415 120.618 120.200 0.006 0.000 2.170 90 E HA 0.039 4.399 4.350 0.017 0.000 0.191 90 E C 2.088 178.680 176.600 -0.014 0.000 0.981 90 E CA 0.441 56.830 56.400 -0.018 0.000 0.830 90 E CB -0.163 29.532 29.700 -0.009 0.000 0.775 90 E HN 0.404 nan 8.360 nan 0.000 0.470 91 L N 0.666 121.880 121.223 -0.015 0.000 1.988 91 L HA -0.206 4.143 4.340 0.017 0.000 0.207 91 L C 2.062 178.849 176.870 -0.137 0.000 1.071 91 L CA 1.923 56.706 54.840 -0.096 0.000 0.744 91 L CB -0.300 41.659 42.059 -0.167 0.000 0.893 91 L HN 0.223 nan 8.230 nan 0.000 0.433 92 H N -1.383 117.721 119.070 0.057 0.000 2.353 92 H HA -0.159 4.407 4.556 0.017 0.000 0.300 92 H C 2.378 177.758 175.328 0.087 0.000 1.090 92 H CA 2.101 58.210 56.048 0.102 0.000 1.327 92 H CB -0.232 29.665 29.762 0.225 0.000 1.383 92 H HN 0.416 nan 8.280 nan 0.000 0.508 93 C N 0.108 119.436 119.300 0.046 0.000 2.587 93 C HA -0.058 4.411 4.460 0.017 0.000 0.282 93 C C 2.306 177.323 174.990 0.045 0.000 1.277 93 C CA 0.741 59.677 59.018 -0.137 0.000 1.702 93 C CB -0.228 27.141 27.740 -0.617 0.000 2.113 93 C HN 0.620 nan 8.230 nan 0.000 0.490 94 D N 0.534 120.936 120.400 0.003 0.000 2.162 94 D HA -0.050 4.600 4.640 0.017 0.000 0.203 94 D C 2.153 178.483 176.300 0.050 0.000 0.967 94 D CA 1.010 55.035 54.000 0.042 0.000 0.840 94 D CB -0.300 40.508 40.800 0.013 0.000 0.972 94 D HN 0.547 nan 8.370 nan 0.000 0.482 95 K N 0.039 120.456 120.400 0.028 0.000 2.128 95 K HA 0.166 4.496 4.320 0.017 0.000 0.202 95 K C 2.068 178.695 176.600 0.044 0.000 1.050 95 K CA 0.313 56.614 56.287 0.023 0.000 0.966 95 K CB 0.370 32.865 32.500 -0.008 0.000 0.759 95 K HN 0.068 nan 8.250 nan 0.000 0.454 96 L N 0.029 121.285 121.223 0.055 0.000 2.513 96 L HA 0.162 4.512 4.340 0.017 0.000 0.222 96 L C 0.018 177.025 176.870 0.228 0.000 1.096 96 L CA -0.152 54.748 54.840 0.100 0.000 0.857 96 L CB 0.160 42.233 42.059 0.023 0.000 1.026 96 L HN 0.046 nan 8.230 nan 0.000 0.469 97 R N 0.001 120.654 120.500 0.255 0.000 3.422 97 R HA -0.126 4.224 4.340 0.017 0.000 0.267 97 R C -0.756 175.800 176.300 0.427 0.000 1.074 97 R CA 0.216 56.518 56.100 0.337 0.000 0.718 97 R CB -2.635 27.801 30.300 0.226 0.000 1.157 97 R HN 0.021 nan 8.270 nan 0.000 0.440 98 V N 1.652 121.798 119.914 0.387 0.000 2.470 98 V HA 0.047 4.177 4.120 0.017 0.000 0.276 98 V C 0.561 176.878 176.094 0.371 0.000 1.040 98 V CA -0.212 62.192 62.300 0.174 0.000 1.008 98 V CB 0.949 32.736 31.823 -0.060 0.000 0.990 98 V HN 0.255 nan 8.190 nan 0.000 0.477 99 D N 7.585 128.143 120.400 0.263 0.000 2.458 99 D HA 0.137 4.787 4.640 0.017 0.000 0.243 99 D C -1.526 174.939 176.300 0.277 0.000 1.146 99 D CA -1.084 53.037 54.000 0.201 0.000 0.877 99 D CB 0.532 41.428 40.800 0.160 0.000 1.176 99 D HN 0.286 nan 8.370 nan 0.000 0.461 100 P HA -0.236 nan 4.420 nan 0.000 0.217 100 P C 1.512 179.008 177.300 0.327 0.000 1.151 100 P CA 0.587 63.928 63.100 0.401 0.000 0.849 100 P CB 0.208 32.027 31.700 0.198 0.000 0.787 101 V N -0.566 119.447 119.914 0.165 0.000 2.626 101 V HA -0.240 3.890 4.120 0.017 0.000 0.252 101 V C 1.618 177.759 176.094 0.077 0.000 1.067 101 V CA 2.069 64.430 62.300 0.102 0.000 1.081 101 V CB -1.254 30.601 31.823 0.053 0.000 0.686 101 V HN 0.112 nan 8.190 nan 0.000 0.468 102 N N -0.634 118.090 118.700 0.040 0.000 2.309 102 N HA -0.079 4.671 4.740 0.017 0.000 0.182 102 N C 1.584 176.952 175.510 -0.236 0.000 1.018 102 N CA 1.418 54.406 53.050 -0.104 0.000 0.876 102 N CB -0.238 38.121 38.487 -0.213 0.000 0.972 102 N HN 0.537 nan 8.380 nan 0.000 0.434 103 F N 1.493 121.418 119.950 -0.042 0.000 2.134 103 F HA -0.103 4.433 4.527 0.015 0.000 0.299 103 F C 2.397 178.167 175.800 -0.050 0.000 1.097 103 F CA 1.055 59.012 58.000 -0.071 0.000 1.264 103 F CB -0.165 38.786 39.000 -0.082 0.000 1.001 103 F HN -0.053 nan 8.300 nan 0.000 0.479 104 K N 0.675 121.158 120.400 0.139 0.000 2.097 104 K HA -0.114 4.215 4.320 0.017 0.000 0.205 104 K C 1.972 178.596 176.600 0.042 0.000 1.050 104 K CA 0.998 57.333 56.287 0.079 0.000 0.938 104 K CB -0.201 32.338 32.500 0.064 0.000 0.718 104 K HN 0.286 nan 8.250 nan 0.000 0.442 105 L N 0.975 122.182 121.223 -0.028 0.000 2.093 105 L HA -0.157 4.193 4.340 0.017 0.000 0.208 105 L C 2.511 179.390 176.870 0.014 0.000 1.085 105 L CA 0.710 55.499 54.840 -0.085 0.000 0.755 105 L CB -0.393 41.456 42.059 -0.350 0.000 0.904 105 L HN 0.276 nan 8.230 nan 0.000 0.435 106 L N -0.584 120.617 121.223 -0.036 0.000 1.994 106 L HA -0.245 4.105 4.340 0.017 0.000 0.208 106 L C 2.776 179.626 176.870 -0.034 0.000 1.071 106 L CA 1.473 56.283 54.840 -0.050 0.000 0.745 106 L CB -0.160 41.838 42.059 -0.100 0.000 0.892 106 L HN 0.249 nan 8.230 nan 0.000 0.431 107 S N -0.966 114.731 115.700 -0.005 0.000 2.381 107 S HA -0.348 4.131 4.470 0.017 0.000 0.230 107 S C 1.827 176.462 174.600 0.058 0.000 1.052 107 S CA 1.990 60.194 58.200 0.005 0.000 1.068 107 S CB -0.622 62.608 63.200 0.051 0.000 0.918 107 S HN 0.659 nan 8.310 nan 0.000 0.448 108 H N 0.355 119.434 119.070 0.015 0.000 2.353 108 H HA -0.014 4.553 4.556 0.018 0.000 0.300 108 H C 2.133 177.482 175.328 0.035 0.000 1.090 108 H CA 1.605 57.683 56.048 0.049 0.000 1.327 108 H CB -0.900 28.912 29.762 0.084 0.000 1.383 108 H HN 0.390 nan 8.280 nan 0.000 0.508 109 C N 0.304 119.470 119.300 -0.223 0.000 2.435 109 C HA -0.009 4.461 4.460 0.017 0.000 0.279 109 C C 3.003 177.871 174.990 -0.205 0.000 1.321 109 C CA 0.583 59.426 59.018 -0.290 0.000 1.752 109 C CB -1.125 26.524 27.740 -0.150 0.000 1.959 109 C HN 0.612 nan 8.230 nan 0.000 0.500 110 L N 0.250 121.382 121.223 -0.151 0.000 2.017 110 L HA -0.132 4.218 4.340 0.017 0.000 0.208 110 L C 2.409 179.169 176.870 -0.183 0.000 1.073 110 L CA 1.738 56.482 54.840 -0.161 0.000 0.745 110 L CB -0.455 41.502 42.059 -0.170 0.000 0.894 110 L HN 0.403 nan 8.230 nan 0.000 0.432 111 L N -1.357 119.783 121.223 -0.139 0.000 2.056 111 L HA -0.200 4.150 4.340 0.017 0.000 0.207 111 L C 2.489 179.153 176.870 -0.344 0.000 1.078 111 L CA 0.658 55.377 54.840 -0.201 0.000 0.749 111 L CB -0.527 41.546 42.059 0.024 0.000 0.901 111 L HN 0.066 nan 8.230 nan 0.000 0.433 112 V N -0.430 119.355 119.914 -0.215 0.000 2.392 112 V HA -0.289 3.841 4.120 0.017 0.000 0.249 112 V C 2.529 178.491 176.094 -0.220 0.000 1.059 112 V CA 2.349 64.532 62.300 -0.194 0.000 1.051 112 V CB -0.699 31.017 31.823 -0.177 0.000 0.658 112 V HN 0.492 nan 8.190 nan 0.000 0.455 113 T N 0.149 114.573 114.554 -0.216 0.000 2.812 113 T HA -0.037 4.323 4.350 0.017 0.000 0.264 113 T C 1.869 176.460 174.700 -0.181 0.000 1.042 113 T CA 1.260 63.271 62.100 -0.149 0.000 1.140 113 T CB -0.207 68.552 68.868 -0.180 0.000 0.870 113 T HN 0.299 nan 8.240 nan 0.000 0.445 114 L N 0.828 121.838 121.223 -0.355 0.000 2.056 114 L HA -0.047 4.303 4.340 0.017 0.000 0.207 114 L C 3.063 179.609 176.870 -0.540 0.000 1.078 114 L CA 1.133 55.718 54.840 -0.425 0.000 0.749 114 L CB -0.690 41.066 42.059 -0.504 0.000 0.901 114 L HN 0.234 nan 8.230 nan 0.000 0.433 115 A N 0.186 122.516 122.820 -0.817 0.000 1.902 115 A HA -0.172 4.158 4.320 0.017 0.000 0.217 115 A C 2.504 180.000 177.584 -0.146 0.000 1.181 115 A CA 1.751 53.504 52.037 -0.473 0.000 0.623 115 A CB -0.671 18.152 19.000 -0.295 0.000 0.818 115 A HN 0.399 nan 8.150 nan 0.000 0.443 116 A N -1.867 120.881 122.820 -0.121 0.000 2.015 116 A HA -0.135 4.195 4.320 0.017 0.000 0.219 116 A C 2.012 179.503 177.584 -0.155 0.000 1.163 116 A CA 1.432 53.409 52.037 -0.100 0.000 0.646 116 A CB -0.713 18.234 19.000 -0.088 0.000 0.806 116 A HN 0.713 nan 8.150 nan 0.000 0.448 117 H N -2.412 116.574 119.070 -0.139 0.000 2.486 117 H HA 0.204 4.769 4.556 0.016 0.000 0.287 117 H C -0.293 174.986 175.328 -0.083 0.000 1.010 117 H CA 0.673 56.653 56.048 -0.114 0.000 1.324 117 H CB 0.500 30.177 29.762 -0.143 0.000 1.446 117 H HN 0.286 nan 8.280 nan 0.000 0.537 118 L N 1.407 122.651 121.223 0.034 0.000 2.839 118 L HA 0.253 4.603 4.340 0.017 0.000 0.259 118 L C -1.852 175.067 176.870 0.083 0.000 1.369 118 L CA -1.419 53.450 54.840 0.049 0.000 0.845 118 L CB 1.407 43.502 42.059 0.059 0.000 1.181 118 L HN -0.067 nan 8.230 nan 0.000 0.529 119 P HA -0.158 nan 4.420 nan 0.000 0.216 119 P C 1.554 178.922 177.300 0.114 0.000 1.150 119 P CA 1.459 64.612 63.100 0.087 0.000 0.837 119 P CB 0.431 32.154 31.700 0.038 0.000 0.786 120 A N -0.504 122.366 122.820 0.082 0.000 2.015 120 A HA -0.167 4.163 4.320 0.017 0.000 0.219 120 A C 1.897 179.537 177.584 0.094 0.000 1.163 120 A CA 1.579 53.661 52.037 0.076 0.000 0.646 120 A CB -0.899 18.132 19.000 0.052 0.000 0.806 120 A HN 0.129 nan 8.150 nan 0.000 0.448 121 E N -1.646 118.629 120.200 0.125 0.000 2.340 121 E HA 0.141 4.500 4.350 0.017 0.000 0.194 121 E C 0.115 176.835 176.600 0.200 0.000 0.996 121 E CA -0.032 56.452 56.400 0.140 0.000 0.869 121 E CB -0.051 29.731 29.700 0.136 0.000 0.835 121 E HN 0.477 nan 8.360 nan 0.000 0.493 122 F N 3.029 123.014 119.950 0.058 0.000 2.659 122 F HA 0.126 4.661 4.527 0.013 0.000 0.360 122 F C 0.297 176.147 175.800 0.084 0.000 1.218 122 F CA -0.663 57.379 58.000 0.070 0.000 1.317 122 F CB -0.718 38.309 39.000 0.044 0.000 1.697 122 F HN -0.195 nan 8.300 nan 0.000 0.637 123 T N 1.321 115.821 114.554 -0.089 0.000 2.828 123 T HA 0.215 4.575 4.350 0.017 0.000 0.290 123 T C -1.514 173.077 174.700 -0.181 0.000 1.019 123 T CA -1.540 60.507 62.100 -0.088 0.000 1.031 123 T CB 1.148 69.996 68.868 -0.032 0.000 1.001 123 T HN 0.132 nan 8.240 nan 0.000 0.531 124 P HA -0.097 nan 4.420 nan 0.000 0.217 124 P C 1.496 178.720 177.300 -0.126 0.000 1.151 124 P CA 1.614 64.653 63.100 -0.101 0.000 0.849 124 P CB -0.265 31.399 31.700 -0.060 0.000 0.787 125 A N -1.272 121.495 122.820 -0.089 0.000 2.016 125 A HA -0.046 4.283 4.320 0.017 0.000 0.217 125 A C 2.271 179.822 177.584 -0.055 0.000 1.162 125 A CA 1.047 53.047 52.037 -0.063 0.000 0.662 125 A CB -1.295 17.686 19.000 -0.032 0.000 0.812 125 A HN 0.041 nan 8.150 nan 0.000 0.450 126 V N -0.749 119.113 119.914 -0.085 0.000 2.591 126 V HA -0.218 3.912 4.120 0.017 0.000 0.249 126 V C 2.316 178.353 176.094 -0.095 0.000 1.053 126 V CA 2.006 64.277 62.300 -0.049 0.000 1.068 126 V CB -0.847 30.964 31.823 -0.020 0.000 0.689 126 V HN 0.853 nan 8.190 nan 0.000 0.462 127 H N 0.180 118.960 119.070 -0.483 0.000 2.321 127 H HA -0.172 4.392 4.556 0.014 0.000 0.300 127 H C 2.245 177.505 175.328 -0.113 0.000 1.087 127 H CA 1.433 57.188 56.048 -0.488 0.000 1.319 127 H CB 0.148 29.533 29.762 -0.628 0.000 1.379 127 H HN 0.427 nan 8.280 nan 0.000 0.501 128 A N 0.122 122.909 122.820 -0.055 0.000 1.902 128 A HA -0.153 4.177 4.320 0.017 0.000 0.217 128 A C 2.574 180.180 177.584 0.037 0.000 1.181 128 A CA 1.693 53.701 52.037 -0.049 0.000 0.623 128 A CB -0.674 18.285 19.000 -0.069 0.000 0.818 128 A HN 0.495 nan 8.150 nan 0.000 0.443 129 S N -0.238 115.492 115.700 0.050 0.000 2.368 129 S HA -0.048 4.432 4.470 0.017 0.000 0.224 129 S C 1.817 176.483 174.600 0.109 0.000 1.029 129 S CA 1.294 59.539 58.200 0.075 0.000 0.988 129 S CB -0.379 62.862 63.200 0.068 0.000 0.838 129 S HN 0.484 nan 8.310 nan 0.000 0.462 130 L N 1.004 122.321 121.223 0.157 0.000 2.156 130 L HA -0.105 4.245 4.340 0.017 0.000 0.208 130 L C 2.287 179.270 176.870 0.189 0.000 1.095 130 L CA 1.162 56.126 54.840 0.206 0.000 0.770 130 L CB -0.394 41.842 42.059 0.296 0.000 0.914 130 L HN 0.288 nan 8.230 nan 0.000 0.439 131 D N 0.423 120.941 120.400 0.196 0.000 2.123 131 D HA -0.241 4.409 4.640 0.017 0.000 0.196 131 D C 2.096 178.454 176.300 0.097 0.000 0.992 131 D CA 1.354 55.454 54.000 0.166 0.000 0.833 131 D CB 0.171 41.076 40.800 0.175 0.000 0.954 131 D HN 0.258 nan 8.370 nan 0.000 0.455 132 K N -0.195 120.244 120.400 0.065 0.000 2.365 132 K HA 0.011 4.341 4.320 0.017 0.000 0.197 132 K C 1.842 178.454 176.600 0.020 0.000 1.042 132 K CA 0.432 56.728 56.287 0.015 0.000 0.987 132 K CB 0.160 32.636 32.500 -0.041 0.000 0.779 132 K HN 0.109 nan 8.250 nan 0.000 0.484 133 V N 1.908 121.862 119.914 0.067 0.000 2.283 133 V HA -0.195 3.935 4.120 0.017 0.000 0.243 133 V C 2.346 178.516 176.094 0.128 0.000 1.039 133 V CA 1.104 63.453 62.300 0.081 0.000 1.016 133 V CB -0.381 31.507 31.823 0.108 0.000 0.650 133 V HN 0.230 nan 8.190 nan 0.000 0.449 134 L N 0.336 121.663 121.223 0.172 0.000 2.127 134 L HA -0.148 4.202 4.340 0.017 0.000 0.211 134 L C 2.639 179.546 176.870 0.061 0.000 1.089 134 L CA 2.396 57.319 54.840 0.138 0.000 0.757 134 L CB -1.772 40.327 42.059 0.065 0.000 0.899 134 L HN 0.391 nan 8.230 nan 0.000 0.434 135 A N -0.935 121.911 122.820 0.043 0.000 1.898 135 A HA -0.151 4.179 4.320 0.017 0.000 0.216 135 A C 2.456 180.027 177.584 -0.021 0.000 1.181 135 A CA 1.828 53.871 52.037 0.010 0.000 0.620 135 A CB -0.470 18.531 19.000 0.001 0.000 0.819 135 A HN 0.475 nan 8.150 nan 0.000 0.442 136 S N -0.246 115.442 115.700 -0.021 0.000 2.406 136 S HA -0.071 4.409 4.470 0.017 0.000 0.228 136 S C 1.769 176.334 174.600 -0.058 0.000 1.020 136 S CA 1.194 59.371 58.200 -0.039 0.000 0.965 136 S CB -0.367 62.815 63.200 -0.029 0.000 0.798 136 S HN 0.311 nan 8.310 nan 0.000 0.488 137 V N 1.935 121.815 119.914 -0.056 0.000 2.427 137 V HA -0.125 4.005 4.120 0.017 0.000 0.248 137 V C 2.395 178.330 176.094 -0.265 0.000 1.051 137 V CA 1.774 63.968 62.300 -0.176 0.000 1.048 137 V CB -0.857 30.877 31.823 -0.148 0.000 0.666 137 V HN 0.437 nan 8.190 nan 0.000 0.456 138 S N -0.464 115.131 115.700 -0.176 0.000 2.387 138 S HA -0.165 4.315 4.470 0.017 0.000 0.226 138 S C 2.099 176.523 174.600 -0.293 0.000 1.026 138 S CA 1.675 59.725 58.200 -0.251 0.000 0.972 138 S CB -0.325 62.836 63.200 -0.064 0.000 0.814 138 S HN 0.657 nan 8.310 nan 0.000 0.477 139 T N 2.186 116.638 114.554 -0.171 0.000 2.720 139 T HA -0.074 4.286 4.350 0.017 0.000 0.268 139 T C 1.904 176.500 174.700 -0.173 0.000 1.037 139 T CA 1.279 63.294 62.100 -0.142 0.000 1.144 139 T CB -0.381 68.438 68.868 -0.082 0.000 0.864 139 T HN 0.192 nan 8.240 nan 0.000 0.444 140 V N 1.197 121.011 119.914 -0.167 0.000 2.427 140 V HA -0.047 4.083 4.120 0.017 0.000 0.248 140 V C 2.317 178.280 176.094 -0.219 0.000 1.051 140 V CA 1.306 63.526 62.300 -0.134 0.000 1.048 140 V CB -0.560 31.234 31.823 -0.049 0.000 0.666 140 V HN 0.434 nan 8.190 nan 0.000 0.456 141 L N 0.521 121.509 121.223 -0.391 0.000 2.465 141 L HA -0.046 4.304 4.340 0.017 0.000 0.224 141 L C 1.973 178.494 176.870 -0.580 0.000 1.145 141 L CA 1.505 56.044 54.840 -0.502 0.000 0.834 141 L CB -0.484 41.110 42.059 -0.775 0.000 0.944 141 L HN 0.525 nan 8.230 nan 0.000 0.451 142 T N -5.289 108.952 114.554 -0.523 0.000 3.174 142 T HA 0.060 4.419 4.350 0.017 0.000 0.269 142 T C 1.584 176.126 174.700 -0.263 0.000 1.017 142 T CA 0.326 62.186 62.100 -0.399 0.000 0.899 142 T CB 0.141 68.907 68.868 -0.171 0.000 1.077 142 T HN 0.252 nan 8.240 nan 0.000 0.552 143 S N 1.476 117.038 115.700 -0.230 0.000 2.481 143 S HA 0.006 4.486 4.470 0.017 0.000 0.231 143 S C 1.770 176.290 174.600 -0.133 0.000 0.996 143 S CA -0.040 58.081 58.200 -0.131 0.000 0.942 143 S CB -0.333 62.809 63.200 -0.097 0.000 0.768 143 S HN 0.240 nan 8.310 nan 0.000 0.520 144 K N 0.534 120.785 120.400 -0.247 0.000 2.504 144 K HA 0.054 4.384 4.320 0.017 0.000 0.195 144 K C 0.636 177.184 176.600 -0.087 0.000 1.036 144 K CA 0.631 56.807 56.287 -0.186 0.000 0.984 144 K CB -0.410 31.946 32.500 -0.239 0.000 0.788 144 K HN 0.568 nan 8.250 nan 0.000 0.488 145 Y N 0.328 120.623 120.300 -0.007 0.000 2.523 145 Y HA 0.088 4.647 4.550 0.016 0.000 0.279 145 Y C 1.101 176.998 175.900 -0.005 0.000 1.139 145 Y CA 0.044 58.144 58.100 0.000 0.000 1.296 145 Y CB 0.266 38.727 38.460 0.002 0.000 1.045 145 Y HN -0.123 nan 8.280 nan 0.000 0.538 146 R N 0.000 120.573 120.500 0.122 0.000 2.786 146 R HA 0.000 4.350 4.340 0.017 0.000 0.208 146 R CA 0.000 56.143 56.100 0.072 0.000 0.921 146 R CB 0.000 30.331 30.300 0.051 0.000 0.687 146 R HN 0.000 nan 8.270 nan 0.000 0.535