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 2ov7_1_A DATA FIRST_RESID 4 DATA SEQUENCE GKRYRALLEK VDPNKIYTID EAAHLVKELA TAKFDETVEV HAKLGIDPRR DATA SEQUENCE SDQNVRGTVS LPHGXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXGRIEF RNDKTGAIHA PVGKASFPPE KLADNIRAFI RALEAHKPEG DATA SEQUENCE AKGTFLRSVY VTTTMGPSVR INPHS 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 4.008 3.960 0.080 0.000 0.244 4 G C 0.000 174.955 174.900 0.091 0.000 0.946 4 G CA 0.000 45.136 45.100 0.060 0.000 0.502 5 K N 0.109 120.546 120.400 0.063 0.000 2.296 5 K HA 0.115 4.483 4.320 0.080 0.000 0.200 5 K C 2.035 178.668 176.600 0.055 0.000 1.048 5 K CA 0.882 57.200 56.287 0.053 0.000 0.966 5 K CB 0.112 32.631 32.500 0.032 0.000 0.754 5 K HN 0.251 nan 8.250 nan 0.000 0.466 6 R N 0.819 121.361 120.500 0.070 0.000 2.092 6 R HA -0.172 4.217 4.340 0.080 0.000 0.231 6 R C 1.736 178.093 176.300 0.095 0.000 1.119 6 R CA 1.460 57.601 56.100 0.069 0.000 0.970 6 R CB -0.533 29.810 30.300 0.072 0.000 0.864 6 R HN 0.451 nan 8.270 nan 0.000 0.440 7 Y N 1.010 121.310 120.300 -0.000 0.000 2.243 7 Y HA 0.014 4.613 4.550 0.083 0.000 0.293 7 Y C 2.154 178.051 175.900 -0.005 0.000 1.124 7 Y CA 1.377 59.475 58.100 -0.003 0.000 1.159 7 Y CB 0.017 38.475 38.460 -0.004 0.000 1.008 7 Y HN -0.038 nan 8.280 nan 0.000 0.527 8 R N -0.132 120.390 120.500 0.035 0.000 2.235 8 R HA -0.011 4.377 4.340 0.080 0.000 0.213 8 R C 2.234 178.488 176.300 -0.076 0.000 1.059 8 R CA 0.670 56.744 56.100 -0.043 0.000 0.997 8 R CB -0.285 30.039 30.300 0.041 0.000 0.884 8 R HN 0.392 nan 8.270 nan 0.000 0.462 9 A N 0.601 123.387 122.820 -0.057 0.000 2.066 9 A HA -0.072 4.296 4.320 0.080 0.000 0.218 9 A C 1.759 179.294 177.584 -0.081 0.000 1.157 9 A CA 0.957 52.965 52.037 -0.049 0.000 0.670 9 A CB -0.006 18.980 19.000 -0.024 0.000 0.804 9 A HN 0.095 nan 8.150 nan 0.000 0.453 10 L N -1.244 119.893 121.223 -0.143 0.000 2.341 10 L HA 0.098 4.486 4.340 0.080 0.000 0.214 10 L C 1.907 178.670 176.870 -0.178 0.000 1.115 10 L CA 0.778 55.519 54.840 -0.164 0.000 0.820 10 L CB -0.521 41.411 42.059 -0.213 0.000 0.944 10 L HN 0.221 nan 8.230 nan 0.000 0.452 11 L N -0.805 120.292 121.223 -0.210 0.000 2.217 11 L HA -0.097 4.291 4.340 0.080 0.000 0.211 11 L C 2.396 179.225 176.870 -0.069 0.000 1.107 11 L CA 1.060 55.808 54.840 -0.153 0.000 0.783 11 L CB -0.520 41.445 42.059 -0.156 0.000 0.919 11 L HN 0.208 nan 8.230 nan 0.000 0.442 12 E N -0.129 120.037 120.200 -0.057 0.000 2.274 12 E HA -0.147 4.252 4.350 0.080 0.000 0.194 12 E C 1.938 178.533 176.600 -0.010 0.000 0.996 12 E CA 0.994 57.380 56.400 -0.024 0.000 0.840 12 E CB 0.089 29.777 29.700 -0.021 0.000 0.772 12 E HN 0.355 nan 8.360 nan 0.000 0.491 13 K N -0.727 119.659 120.400 -0.023 0.000 2.243 13 K HA 0.086 4.454 4.320 0.080 0.000 0.201 13 K C 0.031 176.646 176.600 0.025 0.000 1.051 13 K CA 0.369 56.652 56.287 -0.006 0.000 0.970 13 K CB 0.529 33.011 32.500 -0.032 0.000 0.755 13 K HN -0.065 nan 8.250 nan 0.000 0.465 14 V N 2.796 122.718 119.914 0.012 0.000 2.461 14 V HA 0.032 4.200 4.120 0.080 0.000 0.275 14 V C -0.045 176.132 176.094 0.138 0.000 1.047 14 V CA -0.835 61.507 62.300 0.070 0.000 0.955 14 V CB 1.195 33.023 31.823 0.008 0.000 0.988 14 V HN 0.146 nan 8.190 nan 0.000 0.471 15 D N 6.460 127.021 120.400 0.268 0.000 2.343 15 D HA 0.180 4.869 4.640 0.080 0.000 0.255 15 D C -1.353 175.022 176.300 0.125 0.000 1.187 15 D CA -1.583 52.506 54.000 0.147 0.000 0.875 15 D CB 2.002 42.838 40.800 0.059 0.000 1.136 15 D HN 0.242 nan 8.370 nan 0.000 0.469 16 P HA -0.154 nan 4.420 nan 0.000 0.212 16 P C -0.051 177.288 177.300 0.066 0.000 1.174 16 P CA 1.527 64.665 63.100 0.063 0.000 0.934 16 P CB 0.151 31.873 31.700 0.037 0.000 0.791 17 N N -1.299 117.420 118.700 0.033 0.000 2.453 17 N HA 0.107 4.895 4.740 0.080 0.000 0.270 17 N C 0.047 175.545 175.510 -0.020 0.000 1.195 17 N CA -0.261 52.801 53.050 0.019 0.000 0.902 17 N CB 0.233 38.727 38.487 0.011 0.000 1.186 17 N HN 0.115 nan 8.380 nan 0.000 0.510 18 K N 1.615 121.989 120.400 -0.044 0.000 2.206 18 K HA 0.382 4.750 4.320 0.080 0.000 0.264 18 K C -0.916 175.591 176.600 -0.154 0.000 0.967 18 K CA -0.528 55.654 56.287 -0.175 0.000 0.844 18 K CB 1.026 33.300 32.500 -0.377 0.000 1.099 18 K HN 0.054 nan 8.250 nan 0.000 0.441 19 I N 5.777 126.265 120.570 -0.137 0.000 2.287 19 I HA 0.152 4.370 4.170 0.080 0.000 0.290 19 I C -0.444 175.635 176.117 -0.064 0.000 1.069 19 I CA -0.753 60.519 61.300 -0.047 0.000 1.237 19 I CB 0.074 38.054 38.000 -0.033 0.000 1.418 19 I HN 0.550 nan 8.210 nan 0.000 0.481 20 Y N 4.015 124.309 120.300 -0.010 0.000 2.296 20 Y HA 0.165 4.728 4.550 0.022 0.000 0.343 20 Y C 1.573 177.474 175.900 0.002 0.000 1.292 20 Y CA -0.292 57.809 58.100 0.002 0.000 1.490 20 Y CB 0.512 38.978 38.460 0.011 0.000 1.359 20 Y HN 0.526 nan 8.280 nan 0.000 0.599 21 T N -2.304 112.365 114.554 0.191 0.000 2.881 21 T HA 0.332 4.730 4.350 0.080 0.000 0.278 21 T C 1.039 175.808 174.700 0.114 0.000 0.982 21 T CA -0.620 61.550 62.100 0.115 0.000 0.989 21 T CB 0.604 69.526 68.868 0.090 0.000 1.058 21 T HN 0.562 nan 8.240 nan 0.000 0.529 22 I N 0.312 120.926 120.570 0.074 0.000 2.493 22 I HA -0.094 4.124 4.170 0.080 0.000 0.254 22 I C 1.668 177.826 176.117 0.068 0.000 1.160 22 I CA 1.092 62.425 61.300 0.056 0.000 1.445 22 I CB -0.332 37.690 38.000 0.036 0.000 1.086 22 I HN 0.615 nan 8.210 nan 0.000 0.433 23 D N 0.591 121.048 120.400 0.095 0.000 2.194 23 D HA -0.107 4.582 4.640 0.080 0.000 0.204 23 D C 2.061 178.496 176.300 0.224 0.000 0.964 23 D CA 0.872 54.956 54.000 0.140 0.000 0.846 23 D CB -0.046 40.835 40.800 0.135 0.000 0.962 23 D HN 0.363 nan 8.370 nan 0.000 0.490 24 E N 0.493 120.801 120.200 0.180 0.000 2.072 24 E HA -0.024 4.374 4.350 0.080 0.000 0.190 24 E C 1.989 178.659 176.600 0.117 0.000 0.982 24 E CA 0.826 57.343 56.400 0.197 0.000 0.803 24 E CB 0.040 29.913 29.700 0.287 0.000 0.755 24 E HN 0.164 nan 8.360 nan 0.000 0.453 25 A N 1.240 124.087 122.820 0.045 0.000 2.014 25 A HA 0.029 4.397 4.320 0.080 0.000 0.218 25 A C 2.310 179.869 177.584 -0.043 0.000 1.163 25 A CA 1.212 53.203 52.037 -0.077 0.000 0.652 25 A CB -0.361 18.601 19.000 -0.063 0.000 0.808 25 A HN 0.269 nan 8.150 nan 0.000 0.449 26 A N -0.417 122.398 122.820 -0.009 0.000 1.933 26 A HA -0.164 4.205 4.320 0.080 0.000 0.218 26 A C 1.926 179.410 177.584 -0.167 0.000 1.175 26 A CA 1.962 53.938 52.037 -0.102 0.000 0.628 26 A CB -0.737 18.172 19.000 -0.152 0.000 0.814 26 A HN 0.674 nan 8.150 nan 0.000 0.444 27 H N -1.740 117.312 119.070 -0.029 0.000 2.415 27 H HA 0.111 4.705 4.556 0.063 0.000 0.297 27 H C 1.811 177.109 175.328 -0.050 0.000 1.048 27 H CA 1.068 57.099 56.048 -0.028 0.000 1.365 27 H CB -0.120 29.634 29.762 -0.013 0.000 1.421 27 H HN 0.381 nan 8.280 nan 0.000 0.533 28 L N 0.239 121.488 121.223 0.043 0.000 2.093 28 L HA -0.085 4.303 4.340 0.080 0.000 0.208 28 L C 2.192 179.015 176.870 -0.078 0.000 1.085 28 L CA 1.068 55.874 54.840 -0.057 0.000 0.755 28 L CB -0.501 41.441 42.059 -0.194 0.000 0.904 28 L HN 0.201 nan 8.230 nan 0.000 0.435 29 V N -0.745 119.120 119.914 -0.081 0.000 2.626 29 V HA -0.249 3.919 4.120 0.080 0.000 0.252 29 V C 2.454 178.510 176.094 -0.064 0.000 1.067 29 V CA 1.727 63.981 62.300 -0.077 0.000 1.081 29 V CB -0.371 31.409 31.823 -0.073 0.000 0.686 29 V HN 0.540 nan 8.190 nan 0.000 0.468 30 K N -0.457 119.911 120.400 -0.053 0.000 2.217 30 K HA -0.083 4.286 4.320 0.080 0.000 0.202 30 K C 1.950 178.529 176.600 -0.035 0.000 1.051 30 K CA 1.405 57.666 56.287 -0.043 0.000 0.952 30 K CB -0.034 32.444 32.500 -0.036 0.000 0.736 30 K HN 0.573 nan 8.250 nan 0.000 0.453 31 E N 0.603 120.786 120.200 -0.029 0.000 2.216 31 E HA -0.056 4.342 4.350 0.080 0.000 0.192 31 E C 0.820 177.394 176.600 -0.043 0.000 0.988 31 E CA 0.545 56.929 56.400 -0.027 0.000 0.834 31 E CB 0.158 29.848 29.700 -0.018 0.000 0.772 31 E HN 0.218 nan 8.360 nan 0.000 0.479 32 L N 0.834 122.023 121.223 -0.057 0.000 2.805 32 L HA 0.287 4.675 4.340 0.080 0.000 0.237 32 L C 0.222 177.055 176.870 -0.063 0.000 1.252 32 L CA -0.524 54.276 54.840 -0.066 0.000 1.064 32 L CB 0.143 42.153 42.059 -0.082 0.000 1.361 32 L HN -0.051 nan 8.230 nan 0.000 0.474 33 A N -0.760 122.021 122.820 -0.065 0.000 2.414 33 A HA 0.661 5.029 4.320 0.080 0.000 0.306 33 A C -0.353 177.180 177.584 -0.086 0.000 1.054 33 A CA -0.370 51.613 52.037 -0.090 0.000 0.724 33 A CB 1.665 20.599 19.000 -0.109 0.000 1.267 33 A HN 0.002 nan 8.150 nan 0.000 0.418 34 T N 0.352 114.839 114.554 -0.111 0.000 2.918 34 T HA 0.524 4.923 4.350 0.080 0.000 0.283 34 T C 0.809 175.448 174.700 -0.102 0.000 1.001 34 T CA 0.342 62.394 62.100 -0.080 0.000 1.041 34 T CB 0.940 69.782 68.868 -0.042 0.000 1.028 34 T HN 1.404 nan 8.240 nan 0.000 0.511 35 A N 3.546 126.336 122.820 -0.050 0.000 2.579 35 A HA 0.288 4.656 4.320 0.080 0.000 0.273 35 A C 1.671 179.252 177.584 -0.004 0.000 1.363 35 A CA -0.265 51.751 52.037 -0.035 0.000 0.953 35 A CB -0.282 18.708 19.000 -0.016 0.000 1.034 35 A HN 0.685 nan 8.150 nan 0.000 0.536 36 K N 0.040 120.446 120.400 0.009 0.000 2.056 36 K HA 0.174 4.542 4.320 0.080 0.000 0.205 36 K C 0.192 176.895 176.600 0.172 0.000 1.035 36 K CA 0.896 57.244 56.287 0.101 0.000 0.955 36 K CB -0.443 32.161 32.500 0.173 0.000 0.769 36 K HN 0.625 nan 8.250 nan 0.000 0.447 37 F N 0.992 120.948 119.950 0.011 0.000 2.518 37 F HA 0.429 5.006 4.527 0.083 0.000 0.323 37 F C -0.585 175.224 175.800 0.015 0.000 1.129 37 F CA -2.048 55.959 58.000 0.012 0.000 0.920 37 F CB 0.897 39.902 39.000 0.009 0.000 1.160 37 F HN -0.172 nan 8.300 nan 0.000 0.440 38 D N 3.724 124.098 120.400 -0.042 0.000 2.479 38 D HA -0.016 4.672 4.640 0.080 0.000 0.257 38 D C -0.260 175.920 176.300 -0.200 0.000 1.230 38 D CA 0.579 54.513 54.000 -0.110 0.000 0.912 38 D CB 0.439 41.249 40.800 0.017 0.000 1.130 38 D HN 0.724 nan 8.370 nan 0.000 0.515 39 E N 2.155 122.143 120.200 -0.353 0.000 2.316 39 E HA 0.144 4.543 4.350 0.080 0.000 0.275 39 E C -0.015 176.514 176.600 -0.119 0.000 1.029 39 E CA -0.176 56.040 56.400 -0.306 0.000 0.871 39 E CB 0.765 30.258 29.700 -0.344 0.000 1.022 39 E HN 0.365 nan 8.360 nan 0.000 0.418 40 T N 2.244 116.769 114.554 -0.048 0.000 2.832 40 T HA 0.150 4.549 4.350 0.080 0.000 0.296 40 T C 0.075 174.728 174.700 -0.077 0.000 0.968 40 T CA -0.580 61.483 62.100 -0.061 0.000 1.107 40 T CB 0.707 69.562 68.868 -0.021 0.000 0.916 40 T HN 0.113 nan 8.240 nan 0.000 0.517 41 V N 4.518 124.354 119.914 -0.130 0.000 2.461 41 V HA 0.308 4.476 4.120 0.080 0.000 0.275 41 V C 0.400 176.420 176.094 -0.123 0.000 1.047 41 V CA -0.307 61.924 62.300 -0.115 0.000 0.955 41 V CB 0.835 32.570 31.823 -0.147 0.000 0.988 41 V HN 0.851 nan 8.190 nan 0.000 0.471 42 E N 2.884 123.041 120.200 -0.072 0.000 2.336 42 E HA 0.688 5.086 4.350 0.080 0.000 0.267 42 E C -1.565 174.964 176.600 -0.120 0.000 0.906 42 E CA -0.834 55.486 56.400 -0.133 0.000 0.781 42 E CB 2.812 32.450 29.700 -0.103 0.000 1.261 42 E HN 0.403 nan 8.360 nan 0.000 0.436 43 V N 2.122 121.877 119.914 -0.265 0.000 2.448 43 V HA 0.272 4.440 4.120 0.080 0.000 0.295 43 V C -1.208 174.780 176.094 -0.177 0.000 1.025 43 V CA -0.787 61.452 62.300 -0.101 0.000 0.859 43 V CB 1.124 32.946 31.823 -0.002 0.000 0.988 43 V HN 0.625 nan 8.190 nan 0.000 0.431 44 H N 2.993 122.160 119.070 0.162 0.000 2.595 44 H HA 0.761 5.363 4.556 0.077 0.000 0.313 44 H C 0.075 175.529 175.328 0.211 0.000 1.023 44 H CA -0.011 56.149 56.048 0.187 0.000 1.218 44 H CB 1.549 31.400 29.762 0.148 0.000 1.403 44 H HN 0.852 nan 8.280 nan 0.000 0.477 45 A N 3.595 126.552 122.820 0.229 0.000 2.319 45 A HA 0.382 4.750 4.320 0.080 0.000 0.310 45 A C -0.351 177.268 177.584 0.058 0.000 1.152 45 A CA -0.942 51.164 52.037 0.116 0.000 0.783 45 A CB 0.775 19.781 19.000 0.009 0.000 1.184 45 A HN 0.466 nan 8.150 nan 0.000 0.474 46 K N 4.314 124.745 120.400 0.051 0.000 2.292 46 K HA 0.300 4.668 4.320 0.080 0.000 0.290 46 K C -0.712 175.818 176.600 -0.116 0.000 1.083 46 K CA -0.057 56.233 56.287 0.005 0.000 0.918 46 K CB -0.165 32.365 32.500 0.051 0.000 1.089 46 K HN 0.745 nan 8.250 nan 0.000 0.473 47 L N 2.585 123.695 121.223 -0.189 0.000 2.397 47 L HA 0.150 4.538 4.340 0.080 0.000 0.271 47 L C 1.847 178.555 176.870 -0.271 0.000 1.148 47 L CA -0.223 54.371 54.840 -0.410 0.000 0.825 47 L CB 0.765 42.562 42.059 -0.437 0.000 1.117 47 L HN 0.753 nan 8.230 nan 0.000 0.456 48 G N 2.984 111.592 108.800 -0.319 0.000 2.598 48 G HA2 -0.023 3.985 3.960 0.080 0.000 0.215 48 G HA3 -0.023 3.985 3.960 0.080 0.000 0.215 48 G C 0.634 175.518 174.900 -0.027 0.000 1.131 48 G CA -0.128 44.908 45.100 -0.107 0.000 0.785 48 G HN 0.585 nan 8.290 nan 0.000 0.539 49 I N -1.781 118.773 120.570 -0.028 0.000 2.836 49 I HA 0.324 4.543 4.170 0.080 0.000 0.285 49 I C -0.362 175.774 176.117 0.032 0.000 1.174 49 I CA -1.537 59.797 61.300 0.055 0.000 1.405 49 I CB 0.612 38.681 38.000 0.115 0.000 1.385 49 I HN -0.244 nan 8.210 nan 0.000 0.594 50 D N 6.088 126.516 120.400 0.045 0.000 2.325 50 D HA 0.252 4.941 4.640 0.080 0.000 0.251 50 D C -1.767 174.555 176.300 0.036 0.000 1.196 50 D CA -2.300 51.721 54.000 0.035 0.000 0.866 50 D CB 1.026 41.847 40.800 0.035 0.000 1.101 50 D HN 0.438 nan 8.370 nan 0.000 0.476 51 P HA -0.019 nan 4.420 nan 0.000 0.258 51 P C 0.376 177.695 177.300 0.030 0.000 1.319 51 P CA 0.346 63.465 63.100 0.032 0.000 0.785 51 P CB -0.041 31.676 31.700 0.028 0.000 1.252 52 R N -2.386 118.131 120.500 0.029 0.000 2.453 52 R HA 0.232 4.620 4.340 0.080 0.000 0.233 52 R C 0.651 176.967 176.300 0.027 0.000 0.895 52 R CA -0.507 55.608 56.100 0.025 0.000 1.028 52 R CB 0.047 30.360 30.300 0.022 0.000 1.255 52 R HN -0.162 nan 8.270 nan 0.000 0.571 53 R N 1.476 121.995 120.500 0.031 0.000 2.537 53 R HA 0.043 4.431 4.340 0.080 0.000 0.280 53 R C 0.639 176.958 176.300 0.032 0.000 1.058 53 R CA 0.126 56.245 56.100 0.031 0.000 1.057 53 R CB 1.398 31.720 30.300 0.037 0.000 0.973 53 R HN 0.111 nan 8.270 nan 0.000 0.438 54 S N 0.988 116.704 115.700 0.027 0.000 2.453 54 S HA -0.115 4.404 4.470 0.080 0.000 0.231 54 S C 0.941 175.558 174.600 0.028 0.000 1.005 54 S CA 1.468 59.683 58.200 0.025 0.000 0.949 54 S CB 0.140 63.352 63.200 0.020 0.000 0.774 54 S HN 0.664 nan 8.310 nan 0.000 0.510 55 D N -0.299 120.120 120.400 0.031 0.000 2.454 55 D HA 0.023 4.711 4.640 0.080 0.000 0.219 55 D C 0.563 176.892 176.300 0.047 0.000 1.081 55 D CA 0.075 54.095 54.000 0.033 0.000 0.867 55 D CB -0.702 40.114 40.800 0.027 0.000 1.054 55 D HN 0.363 nan 8.370 nan 0.000 0.500 56 Q N 0.856 120.689 119.800 0.055 0.000 3.181 56 Q HA 0.247 4.636 4.340 0.080 0.000 0.293 56 Q C -0.782 175.272 176.000 0.089 0.000 1.406 56 Q CA -0.165 55.684 55.803 0.078 0.000 1.026 56 Q CB 0.012 28.797 28.738 0.078 0.000 1.630 56 Q HN 0.111 nan 8.270 nan 0.000 0.553 57 N N 0.413 119.168 118.700 0.090 0.000 2.314 57 N HA 0.343 5.132 4.740 0.080 0.000 0.294 57 N C -1.076 174.509 175.510 0.125 0.000 1.029 57 N CA -0.441 52.664 53.050 0.092 0.000 0.845 57 N CB 2.372 40.896 38.487 0.063 0.000 1.321 57 N HN -0.012 nan 8.380 nan 0.000 0.481 58 V N 2.291 122.285 119.914 0.133 0.000 2.394 58 V HA 0.535 4.703 4.120 0.080 0.000 0.282 58 V C 0.250 176.369 176.094 0.041 0.000 1.031 58 V CA -0.481 61.908 62.300 0.148 0.000 0.881 58 V CB 1.045 32.977 31.823 0.181 0.000 0.982 58 V HN 0.541 nan 8.190 nan 0.000 0.451 59 R N 2.832 123.320 120.500 -0.019 0.000 2.536 59 R HA 0.662 5.051 4.340 0.080 0.000 0.269 59 R C -0.481 175.670 176.300 -0.249 0.000 1.113 59 R CA -0.025 55.982 56.100 -0.156 0.000 0.948 59 R CB 2.220 32.482 30.300 -0.064 0.000 1.237 59 R HN 0.952 nan 8.270 nan 0.000 0.441 60 G N 0.669 109.097 108.800 -0.620 0.000 2.428 60 G HA2 0.383 4.392 3.960 0.080 0.000 0.304 60 G HA3 0.383 4.392 3.960 0.080 0.000 0.304 60 G C -1.397 173.051 174.900 -0.754 0.000 1.303 60 G CA -0.253 44.522 45.100 -0.542 0.000 0.825 60 G HN 0.577 nan 8.290 nan 0.000 0.484 61 T N -2.955 111.398 114.554 -0.335 0.000 2.906 61 T HA 0.783 5.182 4.350 0.080 0.000 0.295 61 T C -1.404 173.362 174.700 0.111 0.000 1.061 61 T CA -0.857 61.176 62.100 -0.111 0.000 1.000 61 T CB 1.935 70.774 68.868 -0.047 0.000 1.103 61 T HN 1.805 nan 8.240 nan 0.000 0.486 62 V N 1.256 121.306 119.914 0.227 0.000 2.711 62 V HA 0.553 4.722 4.120 0.080 0.000 0.304 62 V C -0.640 175.545 176.094 0.151 0.000 1.097 62 V CA -0.569 61.869 62.300 0.230 0.000 0.906 62 V CB 2.377 34.411 31.823 0.351 0.000 1.015 62 V HN 1.127 nan 8.190 nan 0.000 0.427 63 S N 7.931 123.690 115.700 0.099 0.000 2.498 63 S HA 0.412 4.931 4.470 0.080 0.000 0.314 63 S C 0.020 174.654 174.600 0.057 0.000 1.141 63 S CA -0.238 58.001 58.200 0.065 0.000 1.087 63 S CB -0.403 62.822 63.200 0.041 0.000 1.178 63 S HN 0.588 nan 8.310 nan 0.000 0.533 64 L N 5.457 126.717 121.223 0.063 0.000 2.490 64 L HA 0.112 4.500 4.340 0.080 0.000 0.274 64 L C -0.806 176.061 176.870 -0.004 0.000 1.201 64 L CA -1.476 53.395 54.840 0.051 0.000 0.869 64 L CB 0.183 42.281 42.059 0.066 0.000 1.123 64 L HN 0.350 nan 8.230 nan 0.000 0.484 65 P HA -0.168 nan 4.420 nan 0.000 0.221 65 P C 0.183 177.177 177.300 -0.509 0.000 1.145 65 P CA 1.488 64.405 63.100 -0.306 0.000 0.795 65 P CB 0.154 31.615 31.700 -0.398 0.000 0.775 66 H N -0.468 118.668 119.070 0.111 0.000 2.423 66 H HA 0.579 5.183 4.556 0.080 0.000 0.237 66 H C 0.961 176.422 175.328 0.221 0.000 1.391 66 H CA 0.009 56.158 56.048 0.169 0.000 1.453 66 H CB 0.705 30.619 29.762 0.254 0.000 1.484 66 H HN 0.163 nan 8.280 nan 0.000 0.505 160 R N -0.814 119.713 120.500 0.046 0.000 2.500 160 R HA 0.739 5.128 4.340 0.080 0.000 0.275 160 R C -0.044 176.289 176.300 0.055 0.000 1.051 160 R CA -0.620 55.515 56.100 0.059 0.000 1.088 160 R CB 1.164 31.495 30.300 0.052 0.000 1.063 160 R HN 0.760 nan 8.270 nan 0.000 0.511 161 I N -1.858 118.767 120.570 0.091 0.000 2.465 161 I HA 0.437 4.656 4.170 0.080 0.000 0.291 161 I C -0.692 175.506 176.117 0.135 0.000 1.014 161 I CA -1.135 60.216 61.300 0.086 0.000 1.093 161 I CB 2.269 40.294 38.000 0.042 0.000 1.267 161 I HN 0.595 nan 8.210 nan 0.000 0.431 162 E N 5.869 126.096 120.200 0.045 0.000 2.259 162 E HA 0.458 4.856 4.350 0.080 0.000 0.281 162 E C -1.486 175.131 176.600 0.029 0.000 1.027 162 E CA -0.469 55.906 56.400 -0.041 0.000 0.838 162 E CB 1.459 31.123 29.700 -0.060 0.000 1.066 162 E HN 0.589 nan 8.360 nan 0.000 0.401 163 F N 0.599 120.523 119.950 -0.043 0.000 2.557 163 F HA 0.571 5.149 4.527 0.086 0.000 0.316 163 F C -0.729 175.037 175.800 -0.056 0.000 1.141 163 F CA -1.335 56.628 58.000 -0.061 0.000 0.922 163 F CB 1.044 40.085 39.000 0.069 0.000 1.194 163 F HN 0.273 nan 8.300 nan 0.000 0.443 164 R N 1.812 122.355 120.500 0.072 0.000 2.744 164 R HA 0.507 4.895 4.340 0.080 0.000 0.279 164 R C -1.189 175.159 176.300 0.079 0.000 0.977 164 R CA -0.989 55.136 56.100 0.042 0.000 0.906 164 R CB 1.349 31.648 30.300 -0.001 0.000 1.197 164 R HN 0.678 nan 8.270 nan 0.000 0.463 165 N N 2.459 121.207 118.700 0.080 0.000 2.400 165 N HA -0.010 4.778 4.740 0.080 0.000 0.267 165 N C -1.094 174.455 175.510 0.065 0.000 1.208 165 N CA 0.007 53.102 53.050 0.075 0.000 0.951 165 N CB 0.389 38.916 38.487 0.068 0.000 1.227 165 N HN 0.571 nan 8.380 nan 0.000 0.488 166 D N 2.041 122.487 120.400 0.077 0.000 2.443 166 D HA -0.010 4.678 4.640 0.080 0.000 0.239 166 D C 0.859 177.195 176.300 0.059 0.000 1.136 166 D CA 0.113 54.159 54.000 0.076 0.000 0.879 166 D CB 1.082 41.947 40.800 0.108 0.000 1.195 166 D HN 0.459 nan 8.370 nan 0.000 0.443 167 K N 0.507 120.936 120.400 0.048 0.000 2.699 167 K HA -0.049 4.319 4.320 0.080 0.000 0.197 167 K C 0.788 177.408 176.600 0.033 0.000 1.017 167 K CA 0.506 56.816 56.287 0.037 0.000 1.006 167 K CB -0.102 32.416 32.500 0.031 0.000 0.819 167 K HN 0.351 nan 8.250 nan 0.000 0.493 168 T N -1.038 113.539 114.554 0.038 0.000 3.060 168 T HA 0.101 4.499 4.350 0.080 0.000 0.249 168 T C 1.270 175.987 174.700 0.029 0.000 1.079 168 T CA 0.507 62.626 62.100 0.032 0.000 1.013 168 T CB 0.712 69.601 68.868 0.035 0.000 0.975 168 T HN 0.477 nan 8.240 nan 0.000 0.518 169 G N 1.439 110.257 108.800 0.030 0.000 2.195 169 G HA2 -0.097 3.911 3.960 0.080 0.000 0.246 169 G HA3 -0.097 3.911 3.960 0.080 0.000 0.246 169 G C 0.247 175.153 174.900 0.010 0.000 0.984 169 G CA -0.169 44.939 45.100 0.013 0.000 0.633 169 G HN 0.898 nan 8.290 nan 0.000 0.525 170 A N -0.391 122.455 122.820 0.045 0.000 2.295 170 A HA 0.879 5.248 4.320 0.080 0.000 0.318 170 A C -0.392 177.255 177.584 0.106 0.000 1.134 170 A CA 0.013 52.095 52.037 0.074 0.000 0.827 170 A CB 1.353 20.417 19.000 0.106 0.000 1.136 170 A HN 1.524 nan 8.150 nan 0.000 0.493 171 I N 1.301 121.945 120.570 0.124 0.000 2.619 171 I HA 0.437 4.655 4.170 0.080 0.000 0.292 171 I C -0.501 175.701 176.117 0.140 0.000 1.100 171 I CA -0.340 61.040 61.300 0.132 0.000 1.043 171 I CB 1.783 39.857 38.000 0.124 0.000 1.239 171 I HN 0.878 nan 8.210 nan 0.000 0.420 172 H N 5.993 125.067 119.070 0.007 0.000 2.651 172 H HA 0.985 5.588 4.556 0.079 0.000 0.353 172 H C -1.619 173.542 175.328 -0.277 0.000 1.178 172 H CA -0.963 54.940 56.048 -0.241 0.000 1.224 172 H CB 1.875 31.450 29.762 -0.311 0.000 1.702 172 H HN 0.831 nan 8.280 nan 0.000 0.550 173 A N 2.325 124.850 122.820 -0.492 0.000 2.565 173 A HA 0.373 4.741 4.320 0.080 0.000 0.298 173 A C -3.194 174.102 177.584 -0.481 0.000 1.062 173 A CA -1.358 50.314 52.037 -0.608 0.000 0.723 173 A CB 1.476 19.758 19.000 -1.197 0.000 1.282 173 A HN 0.580 nan 8.150 nan 0.000 0.400 174 P HA 0.306 nan 4.420 nan 0.000 0.276 174 P C 0.482 177.619 177.300 -0.272 0.000 1.243 174 P CA 0.100 63.068 63.100 -0.219 0.000 0.768 174 P CB 1.133 32.759 31.700 -0.124 0.000 0.856 175 V N 0.232 119.983 119.914 -0.272 0.000 3.070 175 V HA 0.666 4.835 4.120 0.080 0.000 0.345 175 V C 0.572 176.457 176.094 -0.348 0.000 1.403 175 V CA 0.222 62.370 62.300 -0.255 0.000 1.155 175 V CB -0.350 31.349 31.823 -0.206 0.000 1.140 175 V HN 0.862 nan 8.190 nan 0.000 0.505 176 G N 0.413 108.934 108.800 -0.464 0.000 2.298 176 G HA2 0.114 4.122 3.960 0.080 0.000 0.309 176 G HA3 0.114 4.122 3.960 0.080 0.000 0.309 176 G C -1.194 173.285 174.900 -0.702 0.000 1.279 176 G CA -0.607 43.910 45.100 -0.971 0.000 1.042 176 G HN 0.309 nan 8.290 nan 0.000 0.480 177 K N -0.600 119.294 120.400 -0.843 0.000 2.313 177 K HA 0.797 5.165 4.320 0.080 0.000 0.235 177 K C 1.262 177.822 176.600 -0.066 0.000 1.035 177 K CA -0.207 55.958 56.287 -0.203 0.000 0.868 177 K CB 1.508 34.069 32.500 0.101 0.000 1.232 177 K HN 1.037 nan 8.250 nan 0.000 0.459 178 A N 0.442 123.244 122.820 -0.031 0.000 2.119 178 A HA -0.121 4.247 4.320 0.080 0.000 0.217 178 A C 1.850 179.453 177.584 0.033 0.000 1.153 178 A CA 1.940 53.961 52.037 -0.027 0.000 0.692 178 A CB -0.556 18.398 19.000 -0.075 0.000 0.799 178 A HN 0.698 nan 8.150 nan 0.000 0.458 179 S N -1.053 114.707 115.700 0.100 0.000 2.436 179 S HA 0.106 4.625 4.470 0.080 0.000 0.228 179 S C 0.472 175.144 174.600 0.119 0.000 1.014 179 S CA -0.292 57.962 58.200 0.089 0.000 0.950 179 S CB -0.593 62.652 63.200 0.075 0.000 0.784 179 S HN 0.193 nan 8.310 nan 0.000 0.504 180 F N 3.780 123.687 119.950 -0.070 0.000 2.629 180 F HA 0.282 4.856 4.527 0.078 0.000 0.369 180 F C -2.059 173.673 175.800 -0.113 0.000 1.125 180 F CA -1.808 56.138 58.000 -0.089 0.000 1.330 180 F CB -0.477 38.467 39.000 -0.093 0.000 1.071 180 F HN 0.057 nan 8.300 nan 0.000 0.595 181 P HA -0.012 nan 4.420 nan 0.000 0.267 181 P C -1.857 175.391 177.300 -0.086 0.000 1.200 181 P CA -0.797 62.260 63.100 -0.071 0.000 0.772 181 P CB 0.197 31.828 31.700 -0.114 0.000 0.855 182 P HA -0.228 nan 4.420 nan 0.000 0.216 182 P C 1.182 178.356 177.300 -0.210 0.000 1.150 182 P CA 1.737 64.651 63.100 -0.310 0.000 0.837 182 P CB -0.087 31.196 31.700 -0.696 0.000 0.786 183 E N 1.296 121.418 120.200 -0.131 0.000 2.208 183 E HA -0.148 4.250 4.350 0.080 0.000 0.193 183 E C 1.671 178.226 176.600 -0.074 0.000 0.988 183 E CA 1.078 57.439 56.400 -0.064 0.000 0.828 183 E CB -0.633 29.054 29.700 -0.022 0.000 0.763 183 E HN 0.272 nan 8.360 nan 0.000 0.478 184 K N 0.478 120.778 120.400 -0.168 0.000 2.167 184 K HA 0.104 4.472 4.320 0.080 0.000 0.203 184 K C 2.440 178.991 176.600 -0.082 0.000 1.052 184 K CA 0.633 56.694 56.287 -0.377 0.000 0.956 184 K CB -0.007 32.110 32.500 -0.638 0.000 0.735 184 K HN 0.103 nan 8.250 nan 0.000 0.451 185 L N 0.613 121.820 121.223 -0.027 0.000 2.056 185 L HA -0.150 4.238 4.340 0.080 0.000 0.207 185 L C 2.558 179.425 176.870 -0.004 0.000 1.078 185 L CA 1.059 55.884 54.840 -0.025 0.000 0.749 185 L CB -0.523 41.497 42.059 -0.065 0.000 0.901 185 L HN 0.175 nan 8.230 nan 0.000 0.433 186 A N -0.219 122.597 122.820 -0.006 0.000 1.972 186 A HA -0.231 4.137 4.320 0.080 0.000 0.219 186 A C 1.870 179.489 177.584 0.059 0.000 1.169 186 A CA 1.948 53.997 52.037 0.020 0.000 0.635 186 A CB -0.464 18.547 19.000 0.018 0.000 0.810 186 A HN 0.373 nan 8.150 nan 0.000 0.446 187 D N 0.152 120.613 120.400 0.102 0.000 2.144 187 D HA -0.109 4.579 4.640 0.080 0.000 0.200 187 D C 1.477 177.864 176.300 0.145 0.000 0.978 187 D CA 1.163 55.256 54.000 0.156 0.000 0.833 187 D CB -0.376 40.608 40.800 0.308 0.000 0.961 187 D HN 0.368 nan 8.370 nan 0.000 0.470 188 N N 0.558 119.349 118.700 0.153 0.000 2.270 188 N HA -0.060 4.728 4.740 0.080 0.000 0.181 188 N C 1.834 177.392 175.510 0.079 0.000 1.016 188 N CA 0.290 53.403 53.050 0.104 0.000 0.870 188 N CB -0.058 38.463 38.487 0.055 0.000 0.979 188 N HN 0.190 nan 8.380 nan 0.000 0.431 189 I N 1.158 121.764 120.570 0.060 0.000 2.179 189 I HA -0.171 4.048 4.170 0.080 0.000 0.242 189 I C 2.109 178.281 176.117 0.091 0.000 1.088 189 I CA 1.118 62.464 61.300 0.076 0.000 1.357 189 I CB -0.944 37.080 38.000 0.040 0.000 1.051 189 I HN 0.135 nan 8.210 nan 0.000 0.409 190 R N 0.847 121.384 120.500 0.061 0.000 2.075 190 R HA -0.068 4.321 4.340 0.080 0.000 0.232 190 R C 2.403 178.726 176.300 0.038 0.000 1.126 190 R CA 1.477 57.599 56.100 0.036 0.000 0.963 190 R CB -0.428 29.895 30.300 0.037 0.000 0.858 190 R HN 0.366 nan 8.270 nan 0.000 0.435 191 A N 0.747 123.609 122.820 0.069 0.000 1.972 191 A HA -0.195 4.173 4.320 0.080 0.000 0.219 191 A C 1.906 179.544 177.584 0.089 0.000 1.169 191 A CA 1.146 53.227 52.037 0.073 0.000 0.635 191 A CB -0.519 18.531 19.000 0.084 0.000 0.810 191 A HN 0.383 nan 8.150 nan 0.000 0.446 192 F N 0.356 120.265 119.950 -0.068 0.000 2.187 192 F HA 0.009 4.581 4.527 0.075 0.000 0.295 192 F C 1.850 177.537 175.800 -0.188 0.000 1.091 192 F CA 1.070 58.970 58.000 -0.167 0.000 1.308 192 F CB -0.265 38.610 39.000 -0.209 0.000 1.030 192 F HN 0.153 nan 8.300 nan 0.000 0.487 193 I N 0.401 120.804 120.570 -0.279 0.000 2.226 193 I HA -0.291 3.927 4.170 0.080 0.000 0.245 193 I C 2.465 178.447 176.117 -0.226 0.000 1.100 193 I CA 1.372 62.475 61.300 -0.328 0.000 1.374 193 I CB -0.446 37.462 38.000 -0.153 0.000 1.057 193 I HN 0.060 nan 8.210 nan 0.000 0.413 194 R N 0.567 120.996 120.500 -0.118 0.000 2.148 194 R HA -0.075 4.313 4.340 0.080 0.000 0.227 194 R C 2.382 178.661 176.300 -0.034 0.000 1.103 194 R CA 1.241 57.308 56.100 -0.055 0.000 0.983 194 R CB -0.354 29.938 30.300 -0.013 0.000 0.874 194 R HN 0.365 nan 8.270 nan 0.000 0.451 195 A N 1.079 123.869 122.820 -0.051 0.000 1.929 195 A HA -0.066 4.302 4.320 0.080 0.000 0.216 195 A C 2.109 179.767 177.584 0.123 0.000 1.176 195 A CA 0.898 52.986 52.037 0.085 0.000 0.628 195 A CB -0.319 18.780 19.000 0.165 0.000 0.816 195 A HN 0.148 nan 8.150 nan 0.000 0.444 196 L N -0.704 120.397 121.223 -0.203 0.000 2.056 196 L HA -0.169 4.219 4.340 0.080 0.000 0.207 196 L C 2.439 179.382 176.870 0.123 0.000 1.078 196 L CA 1.488 56.280 54.840 -0.079 0.000 0.749 196 L CB -0.596 41.268 42.059 -0.326 0.000 0.901 196 L HN 0.435 nan 8.230 nan 0.000 0.433 197 E N 0.177 120.377 120.200 0.001 0.000 2.265 197 E HA -0.187 4.211 4.350 0.080 0.000 0.196 197 E C 2.119 178.596 176.600 -0.205 0.000 0.996 197 E CA 0.893 57.214 56.400 -0.131 0.000 0.832 197 E CB -0.093 29.578 29.700 -0.049 0.000 0.756 197 E HN 0.494 nan 8.360 nan 0.000 0.491 198 A N 0.393 123.177 122.820 -0.060 0.000 2.067 198 A HA -0.095 4.273 4.320 0.080 0.000 0.217 198 A C 1.047 178.518 177.584 -0.189 0.000 1.156 198 A CA 0.839 52.819 52.037 -0.095 0.000 0.683 198 A CB -0.315 18.665 19.000 -0.034 0.000 0.808 198 A HN 0.187 nan 8.150 nan 0.000 0.455 199 H N -0.447 118.516 119.070 -0.177 0.000 2.538 199 H HA 0.220 4.824 4.556 0.080 0.000 0.286 199 H C 0.465 175.578 175.328 -0.358 0.000 1.035 199 H CA 0.079 56.050 56.048 -0.128 0.000 1.169 199 H CB -0.057 29.759 29.762 0.091 0.000 1.417 199 H HN 0.361 nan 8.280 nan 0.000 0.567 200 K N 2.725 122.742 120.400 -0.639 0.000 2.412 200 K HA 0.070 4.438 4.320 0.080 0.000 0.281 200 K C -2.223 174.214 176.600 -0.272 0.000 1.027 200 K CA -1.775 53.999 56.287 -0.855 0.000 0.989 200 K CB 0.394 32.422 32.500 -0.788 0.000 0.935 200 K HN 0.037 nan 8.250 nan 0.000 0.475 201 P HA -0.129 nan 4.420 nan 0.000 0.263 201 P C -0.987 176.292 177.300 -0.033 0.000 1.168 201 P CA 0.514 63.614 63.100 0.000 0.000 0.759 201 P CB 0.332 32.072 31.700 0.067 0.000 0.782 202 E N 2.092 122.278 120.200 -0.024 0.000 2.292 202 E HA 0.183 4.582 4.350 0.080 0.000 0.265 202 E C 1.612 178.202 176.600 -0.017 0.000 1.093 202 E CA 0.936 57.318 56.400 -0.030 0.000 0.922 202 E CB -0.177 29.508 29.700 -0.025 0.000 1.001 202 E HN 0.778 nan 8.360 nan 0.000 0.444 203 G N 3.478 112.265 108.800 -0.021 0.000 2.550 203 G HA2 -0.383 3.625 3.960 0.080 0.000 0.233 203 G HA3 -0.383 3.625 3.960 0.080 0.000 0.233 203 G C 0.598 175.497 174.900 -0.003 0.000 1.170 203 G CA 0.070 45.163 45.100 -0.012 0.000 0.693 203 G HN 0.834 nan 8.290 nan 0.000 0.512 204 A N 1.400 124.223 122.820 0.006 0.000 2.545 204 A HA 0.503 4.871 4.320 0.080 0.000 0.253 204 A C 0.576 178.176 177.584 0.025 0.000 1.074 204 A CA 1.011 53.060 52.037 0.021 0.000 0.760 204 A CB 0.029 19.051 19.000 0.036 0.000 1.005 204 A HN 0.552 nan 8.150 nan 0.000 0.506 205 K N 1.701 122.116 120.400 0.025 0.000 2.130 205 K HA 0.671 5.039 4.320 0.080 0.000 0.268 205 K C 0.410 177.036 176.600 0.044 0.000 0.983 205 K CA 0.328 56.632 56.287 0.028 0.000 0.893 205 K CB 1.720 34.230 32.500 0.016 0.000 1.066 205 K HN 1.073 nan 8.250 nan 0.000 0.450 206 G N 0.199 109.034 108.800 0.059 0.000 2.324 206 G HA2 -0.016 3.993 3.960 0.080 0.000 0.293 206 G HA3 -0.016 3.993 3.960 0.080 0.000 0.293 206 G C -1.274 173.686 174.900 0.100 0.000 1.297 206 G CA -0.971 44.170 45.100 0.069 0.000 0.853 206 G HN 0.330 nan 8.290 nan 0.000 0.535 207 T N 1.899 116.507 114.554 0.090 0.000 2.848 207 T HA 0.227 4.625 4.350 0.080 0.000 0.283 207 T C 0.972 175.752 174.700 0.134 0.000 0.919 207 T CA 0.114 62.277 62.100 0.105 0.000 1.071 207 T CB 0.230 69.136 68.868 0.064 0.000 0.912 207 T HN 0.513 nan 8.240 nan 0.000 0.570 208 F N 3.790 123.761 119.950 0.035 0.000 2.186 208 F HA 0.196 4.769 4.527 0.077 0.000 0.299 208 F C 0.644 176.455 175.800 0.018 0.000 1.090 208 F CA 0.900 58.916 58.000 0.027 0.000 1.307 208 F CB 0.065 39.079 39.000 0.024 0.000 1.019 208 F HN 0.361 nan 8.300 nan 0.000 0.489 209 L N 2.211 123.426 121.223 -0.013 0.000 2.314 209 L HA 0.287 4.675 4.340 0.080 0.000 0.275 209 L C 1.061 177.900 176.870 -0.051 0.000 1.068 209 L CA -0.722 54.045 54.840 -0.121 0.000 0.894 209 L CB 0.831 42.864 42.059 -0.043 0.000 1.275 209 L HN -0.016 nan 8.230 nan 0.000 0.432 210 R N 0.733 121.186 120.500 -0.078 0.000 2.064 210 R HA 0.076 4.465 4.340 0.080 0.000 0.228 210 R C 0.261 176.549 176.300 -0.019 0.000 1.144 210 R CA 0.737 56.822 56.100 -0.026 0.000 0.932 210 R CB -0.244 30.043 30.300 -0.021 0.000 0.833 210 R HN 0.419 nan 8.270 nan 0.000 0.429 211 S N 0.040 115.730 115.700 -0.017 0.000 2.536 211 S HA 0.541 5.059 4.470 0.080 0.000 0.287 211 S C -0.829 173.732 174.600 -0.065 0.000 1.101 211 S CA -0.759 57.413 58.200 -0.047 0.000 0.950 211 S CB 2.997 66.264 63.200 0.112 0.000 1.056 211 S HN -0.041 nan 8.310 nan 0.000 0.481 212 V N 3.200 122.966 119.914 -0.246 0.000 2.577 212 V HA 0.559 4.728 4.120 0.080 0.000 0.303 212 V C -1.726 174.192 176.094 -0.294 0.000 1.042 212 V CA -0.677 61.542 62.300 -0.134 0.000 0.872 212 V CB 1.134 32.897 31.823 -0.100 0.000 0.998 212 V HN 0.901 nan 8.190 nan 0.000 0.423 213 Y N 2.309 122.666 120.300 0.096 0.000 2.442 213 Y HA 0.709 5.313 4.550 0.090 0.000 0.344 213 Y C -0.245 175.728 175.900 0.122 0.000 0.976 213 Y CA -1.015 57.144 58.100 0.098 0.000 1.040 213 Y CB 2.423 40.935 38.460 0.087 0.000 1.228 213 Y HN 0.372 nan 8.280 nan 0.000 0.451 214 V N 2.635 122.677 119.914 0.215 0.000 2.384 214 V HA 0.722 4.890 4.120 0.080 0.000 0.287 214 V C -0.276 175.883 176.094 0.107 0.000 1.020 214 V CA -0.296 62.082 62.300 0.131 0.000 0.850 214 V CB 1.650 33.500 31.823 0.045 0.000 0.987 214 V HN 0.885 nan 8.190 nan 0.000 0.436 215 T N 2.805 117.428 114.554 0.114 0.000 2.802 215 T HA 0.574 4.973 4.350 0.080 0.000 0.311 215 T C -0.230 174.502 174.700 0.053 0.000 1.405 215 T CA 0.061 62.202 62.100 0.069 0.000 1.016 215 T CB 1.989 70.896 68.868 0.065 0.000 1.352 215 T HN 0.841 nan 8.240 nan 0.000 0.498 216 T N -0.278 114.288 114.554 0.019 0.000 2.862 216 T HA 0.387 4.785 4.350 0.080 0.000 0.276 216 T C 1.796 176.519 174.700 0.038 0.000 0.974 216 T CA 0.224 62.326 62.100 0.004 0.000 0.966 216 T CB 0.587 69.431 68.868 -0.040 0.000 1.072 216 T HN 0.803 nan 8.240 nan 0.000 0.538 217 T N -1.636 112.942 114.554 0.041 0.000 2.904 217 T HA 0.016 4.414 4.350 0.080 0.000 0.267 217 T C 1.312 176.072 174.700 0.100 0.000 1.059 217 T CA 0.551 62.700 62.100 0.082 0.000 1.137 217 T CB -0.194 68.758 68.868 0.139 0.000 0.879 217 T HN 0.422 nan 8.240 nan 0.000 0.467 218 M N 1.537 121.194 119.600 0.094 0.000 2.589 218 M HA 0.441 4.969 4.480 0.080 0.000 0.344 218 M C 0.659 177.050 176.300 0.152 0.000 1.168 218 M CA -0.210 55.166 55.300 0.127 0.000 0.956 218 M CB 0.680 33.371 32.600 0.151 0.000 1.370 218 M HN 0.438 nan 8.290 nan 0.000 0.518 219 G N 1.010 109.888 108.800 0.130 0.000 2.714 219 G HA2 0.770 4.778 3.960 0.080 0.000 0.292 219 G HA3 0.770 4.778 3.960 0.080 0.000 0.292 219 G C -3.034 171.933 174.900 0.112 0.000 1.308 219 G CA -0.894 44.264 45.100 0.097 0.000 0.964 219 G HN -0.016 nan 8.290 nan 0.000 0.484 220 P HA 0.309 nan 4.420 nan 0.000 0.276 220 P C -0.173 177.112 177.300 -0.026 0.000 1.252 220 P CA -0.252 62.802 63.100 -0.077 0.000 0.802 220 P CB 1.645 33.202 31.700 -0.239 0.000 1.035 221 S N -0.141 115.552 115.700 -0.011 0.000 2.586 221 S HA 0.377 4.895 4.470 0.080 0.000 0.274 221 S C -0.524 174.128 174.600 0.086 0.000 1.281 221 S CA -0.519 57.697 58.200 0.026 0.000 1.035 221 S CB -0.100 63.067 63.200 -0.056 0.000 0.962 221 S HN 0.210 nan 8.310 nan 0.000 0.512 222 V N 5.844 125.839 119.914 0.135 0.000 2.419 222 V HA 0.418 4.586 4.120 0.080 0.000 0.287 222 V C 0.140 176.337 176.094 0.172 0.000 1.017 222 V CA -0.812 61.539 62.300 0.085 0.000 0.844 222 V CB 1.238 32.984 31.823 -0.128 0.000 1.011 222 V HN 0.888 nan 8.190 nan 0.000 0.429 223 R N 5.723 126.342 120.500 0.199 0.000 2.389 223 R HA 0.495 4.883 4.340 0.080 0.000 0.295 223 R C -0.394 175.918 176.300 0.020 0.000 1.075 223 R CA -0.235 55.812 56.100 -0.089 0.000 1.005 223 R CB 0.574 30.731 30.300 -0.237 0.000 0.987 223 R HN 0.740 nan 8.270 nan 0.000 0.452 224 I N 1.134 121.667 120.570 -0.061 0.000 2.846 224 I HA 0.395 4.613 4.170 0.080 0.000 0.307 224 I C -1.113 174.985 176.117 -0.033 0.000 1.053 224 I CA -1.212 60.098 61.300 0.015 0.000 1.050 224 I CB 1.641 39.661 38.000 0.032 0.000 1.239 224 I HN 0.563 nan 8.210 nan 0.000 0.439 225 N N 6.570 125.275 118.700 0.007 0.000 2.401 225 N HA 0.329 5.117 4.740 0.080 0.000 0.255 225 N C -1.871 173.609 175.510 -0.049 0.000 1.110 225 N CA -2.196 50.857 53.050 0.006 0.000 0.949 225 N CB 0.824 39.342 38.487 0.052 0.000 1.110 225 N HN 0.416 nan 8.380 nan 0.000 0.490 226 P HA -0.039 nan 4.420 nan 0.000 0.242 226 P C -0.188 176.889 177.300 -0.372 0.000 1.197 226 P CA 0.931 63.857 63.100 -0.290 0.000 0.765 226 P CB 0.118 31.586 31.700 -0.387 0.000 0.936 227 H N -0.544 118.530 119.070 0.007 0.000 2.507 227 H HA 0.273 4.873 4.556 0.073 0.000 0.294 227 H C 0.935 176.270 175.328 0.012 0.000 1.064 227 H CA 0.078 56.131 56.048 0.009 0.000 1.138 227 H CB 0.201 29.966 29.762 0.006 0.000 1.515 227 H HN 0.237 nan 8.280 nan 0.000 0.547 228 S N 0.000 115.740 115.700 0.067 0.000 2.498 228 S HA 0.000 4.518 4.470 0.080 0.000 0.327 228 S CA 0.000 58.236 58.200 0.059 0.000 1.107 228 S CB 0.000 63.234 63.200 0.057 0.000 0.593 228 S HN 0.000 nan 8.310 nan 0.000 0.517