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 3ed8_1_A DATA FIRST_RESID 2 DATA SEQUENCE SKGEELFTGV VPILVELDGD VNGHKFSVRG EGEGDATIGK LTLKFICTTG DATA SEQUENCE KLPVPWPTLV TTLXXXLQCF ARYPDHMKQH DFFKSAMPEG YVQERTISFK DATA SEQUENCE DDGKYKTRAV VKFEGDTLVN RIELKGTDFK EDGNILGHKL EYNFNSHNVY DATA SEQUENCE ITATRGTXXX XXXXXXXXXX XXXXXXXXXQ KNGIKANFTV RHNVEDGSVQ DATA SEQUENCE LADHYQQNTP IGDGPVLLPD NHYLSYQTVL SKDPNEKRDH MVLLEFVTAA DATA SEQUENCE GIT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.582 174.600 -0.029 0.000 1.055 2 S CA 0.000 58.167 58.200 -0.055 0.000 1.107 2 S CB 0.000 63.166 63.200 -0.056 0.000 0.593 3 K N 1.279 121.663 120.400 -0.027 0.000 2.098 3 K HA 0.228 4.547 4.320 -0.001 0.000 0.203 3 K C 2.115 178.712 176.600 -0.005 0.000 1.051 3 K CA 0.967 57.242 56.287 -0.020 0.000 0.957 3 K CB -0.252 32.232 32.500 -0.026 0.000 0.738 3 K HN 0.320 nan 8.250 nan 0.000 0.447 4 G N 1.540 110.349 108.800 0.015 0.000 2.443 4 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.219 4 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.219 4 G C 1.297 176.306 174.900 0.183 0.000 1.131 4 G CA 0.547 45.699 45.100 0.086 0.000 0.775 4 G HN 0.328 nan 8.290 nan 0.000 0.547 5 E N 0.546 120.804 120.200 0.097 0.000 2.136 5 E HA -0.232 4.117 4.350 -0.001 0.000 0.202 5 E C 2.292 178.983 176.600 0.151 0.000 1.019 5 E CA 1.545 58.008 56.400 0.106 0.000 0.819 5 E CB -0.098 29.611 29.700 0.015 0.000 0.739 5 E HN 0.640 nan 8.360 nan 0.000 0.458 6 E N -0.050 120.191 120.200 0.069 0.000 2.209 6 E HA -0.191 4.159 4.350 -0.001 0.000 0.196 6 E C 1.990 178.584 176.600 -0.010 0.000 0.993 6 E CA 0.750 57.164 56.400 0.023 0.000 0.819 6 E CB -0.094 29.593 29.700 -0.021 0.000 0.745 6 E HN 0.382 nan 8.360 nan 0.000 0.477 7 L N -0.395 120.807 121.223 -0.035 0.000 2.465 7 L HA -0.032 4.307 4.340 -0.001 0.000 0.224 7 L C 0.906 177.564 176.870 -0.354 0.000 1.145 7 L CA 0.484 55.145 54.840 -0.300 0.000 0.834 7 L CB 0.070 41.796 42.059 -0.555 0.000 0.944 7 L HN 0.100 nan 8.230 nan 0.000 0.451 8 F N -1.596 118.367 119.950 0.021 0.000 2.698 8 F HA 0.072 4.598 4.527 -0.001 0.000 0.304 8 F C 2.104 177.943 175.800 0.065 0.000 1.108 8 F CA -0.002 58.035 58.000 0.061 0.000 1.263 8 F CB -0.202 38.797 39.000 -0.002 0.000 1.013 8 F HN -0.034 nan 8.300 nan 0.000 0.532 9 T N -2.671 111.976 114.554 0.156 0.000 3.007 9 T HA 0.211 4.560 4.350 -0.001 0.000 0.270 9 T C 1.204 175.965 174.700 0.102 0.000 1.107 9 T CA 0.908 63.076 62.100 0.113 0.000 1.118 9 T CB -0.148 68.756 68.868 0.060 0.000 0.889 9 T HN 0.237 nan 8.240 nan 0.000 0.506 10 G N 0.352 109.212 108.800 0.100 0.000 3.251 10 G HA2 0.556 4.516 3.960 -0.001 0.000 0.248 10 G HA3 0.556 4.516 3.960 -0.001 0.000 0.248 10 G C -1.114 173.860 174.900 0.124 0.000 1.320 10 G CA -0.763 44.391 45.100 0.089 0.000 0.982 10 G HN 0.197 nan 8.290 nan 0.000 0.575 11 V N 0.391 120.355 119.914 0.084 0.000 2.521 11 V HA 0.319 4.438 4.120 -0.001 0.000 0.286 11 V C -0.014 176.138 176.094 0.097 0.000 1.034 11 V CA -0.184 62.164 62.300 0.080 0.000 1.045 11 V CB 0.955 32.794 31.823 0.027 0.000 0.974 11 V HN 0.368 nan 8.190 nan 0.000 0.480 12 V N 8.087 128.092 119.914 0.151 0.000 2.384 12 V HA 0.379 4.498 4.120 -0.001 0.000 0.287 12 V C -2.094 174.045 176.094 0.075 0.000 1.020 12 V CA -1.835 60.574 62.300 0.180 0.000 0.850 12 V CB 1.902 33.958 31.823 0.387 0.000 0.987 12 V HN 0.746 nan 8.190 nan 0.000 0.436 13 P HA 0.379 nan 4.420 nan 0.000 0.271 13 P C -0.856 176.442 177.300 -0.004 0.000 1.216 13 P CA 0.031 63.128 63.100 -0.004 0.000 0.776 13 P CB 1.205 32.908 31.700 0.005 0.000 0.881 14 I N 2.498 123.035 120.570 -0.055 0.000 2.545 14 I HA 0.399 4.569 4.170 -0.001 0.000 0.292 14 I C 0.018 176.104 176.117 -0.052 0.000 1.040 14 I CA -0.996 60.275 61.300 -0.048 0.000 1.068 14 I CB 2.360 40.308 38.000 -0.087 0.000 1.251 14 I HN 0.162 nan 8.210 nan 0.000 0.424 15 L N 6.442 127.650 121.223 -0.025 0.000 2.334 15 L HA 0.740 5.079 4.340 -0.001 0.000 0.276 15 L C -1.292 175.595 176.870 0.027 0.000 1.014 15 L CA -0.775 54.057 54.840 -0.012 0.000 0.815 15 L CB 2.107 44.164 42.059 -0.003 0.000 1.268 15 L HN 0.322 nan 8.230 nan 0.000 0.428 16 V N 3.400 123.352 119.914 0.063 0.000 2.577 16 V HA 0.416 4.535 4.120 -0.001 0.000 0.303 16 V C -0.984 175.203 176.094 0.156 0.000 1.042 16 V CA -0.680 61.710 62.300 0.149 0.000 0.872 16 V CB 2.028 34.041 31.823 0.318 0.000 0.998 16 V HN 0.747 nan 8.190 nan 0.000 0.423 17 E N 4.338 124.609 120.200 0.119 0.000 2.218 17 E HA 0.625 4.975 4.350 -0.001 0.000 0.263 17 E C -1.346 175.297 176.600 0.073 0.000 0.879 17 E CA -0.778 55.680 56.400 0.097 0.000 0.762 17 E CB 2.874 32.607 29.700 0.055 0.000 1.166 17 E HN 0.461 nan 8.360 nan 0.000 0.415 18 L N 2.548 123.809 121.223 0.064 0.000 2.341 18 L HA 0.530 4.870 4.340 -0.001 0.000 0.278 18 L C -1.421 175.381 176.870 -0.113 0.000 1.005 18 L CA -0.355 54.477 54.840 -0.013 0.000 0.818 18 L CB 1.474 43.538 42.059 0.008 0.000 1.259 18 L HN 0.349 nan 8.230 nan 0.000 0.418 19 D N 3.713 124.006 120.400 -0.178 0.000 2.375 19 D HA 0.736 5.375 4.640 -0.001 0.000 0.247 19 D C -0.401 175.632 176.300 -0.446 0.000 1.061 19 D CA -0.052 53.773 54.000 -0.291 0.000 0.834 19 D CB 2.183 42.881 40.800 -0.170 0.000 1.247 19 D HN 0.832 nan 8.370 nan 0.000 0.489 20 G N 0.418 108.727 108.800 -0.817 0.000 2.605 20 G HA2 0.485 4.444 3.960 -0.001 0.000 0.296 20 G HA3 0.485 4.444 3.960 -0.001 0.000 0.296 20 G C -1.531 173.051 174.900 -0.531 0.000 1.304 20 G CA -0.478 44.092 45.100 -0.883 0.000 0.941 20 G HN 0.291 nan 8.290 nan 0.000 0.475 21 D N 0.236 120.523 120.400 -0.188 0.000 2.686 21 D HA 0.422 5.062 4.640 -0.001 0.000 0.249 21 D C -1.208 175.148 176.300 0.094 0.000 1.260 21 D CA -0.225 53.781 54.000 0.010 0.000 0.910 21 D CB 2.136 42.931 40.800 -0.009 0.000 1.323 21 D HN 0.148 nan 8.370 nan 0.000 0.561 22 V N 5.106 125.118 119.914 0.163 0.000 2.378 22 V HA 0.374 4.493 4.120 -0.001 0.000 0.288 22 V C 0.795 176.880 176.094 -0.015 0.000 1.016 22 V CA -0.782 61.562 62.300 0.073 0.000 0.840 22 V CB 1.096 32.892 31.823 -0.045 0.000 0.994 22 V HN 0.785 nan 8.190 nan 0.000 0.431 23 N N 4.136 122.856 118.700 0.032 0.000 2.714 23 N HA -0.263 4.476 4.740 -0.001 0.000 0.252 23 N C 1.281 176.686 175.510 -0.175 0.000 1.014 23 N CA 0.540 53.561 53.050 -0.049 0.000 0.735 23 N CB -0.563 37.860 38.487 -0.106 0.000 0.924 23 N HN 1.343 nan 8.380 nan 0.000 0.540 24 G N -0.379 108.378 108.800 -0.071 0.000 2.353 24 G HA2 -0.354 3.605 3.960 -0.001 0.000 0.258 24 G HA3 -0.354 3.605 3.960 -0.001 0.000 0.258 24 G C 0.005 174.913 174.900 0.013 0.000 1.013 24 G CA 0.682 45.750 45.100 -0.053 0.000 0.622 24 G HN 0.684 nan 8.290 nan 0.000 0.535 25 H N 2.454 121.552 119.070 0.047 0.000 3.145 25 H HA 0.289 4.845 4.556 -0.001 0.000 0.263 25 H C 0.825 176.237 175.328 0.141 0.000 1.057 25 H CA 0.296 56.380 56.048 0.062 0.000 1.477 25 H CB 0.414 30.189 29.762 0.021 0.000 1.529 25 H HN 0.300 nan 8.280 nan 0.000 0.508 26 K N 4.498 125.029 120.400 0.218 0.000 2.298 26 K HA 0.273 4.593 4.320 -0.001 0.000 0.280 26 K C 0.225 176.957 176.600 0.220 0.000 1.032 26 K CA -0.248 56.122 56.287 0.138 0.000 0.958 26 K CB 0.774 33.306 32.500 0.053 0.000 0.978 26 K HN 0.531 nan 8.250 nan 0.000 0.472 27 F N -2.427 117.505 119.950 -0.031 0.000 2.693 27 F HA 0.522 5.049 4.527 -0.001 0.000 0.309 27 F C -1.102 174.674 175.800 -0.039 0.000 1.129 27 F CA -0.912 57.060 58.000 -0.047 0.000 0.948 27 F CB 1.448 40.397 39.000 -0.086 0.000 1.315 27 F HN 0.223 nan 8.300 nan 0.000 0.447 28 S N 1.229 116.965 115.700 0.059 0.000 2.536 28 S HA 0.810 5.279 4.470 -0.001 0.000 0.287 28 S C -1.386 173.305 174.600 0.153 0.000 1.101 28 S CA -0.733 57.457 58.200 -0.017 0.000 0.950 28 S CB 2.091 65.290 63.200 -0.001 0.000 1.056 28 S HN 0.635 nan 8.310 nan 0.000 0.481 29 V N 3.585 123.586 119.914 0.145 0.000 2.680 29 V HA 0.671 4.790 4.120 -0.001 0.000 0.309 29 V C -0.592 175.657 176.094 0.258 0.000 1.052 29 V CA -0.837 61.628 62.300 0.275 0.000 0.908 29 V CB 1.880 33.916 31.823 0.354 0.000 1.001 29 V HN 0.732 nan 8.190 nan 0.000 0.431 30 R N 2.332 123.013 120.500 0.301 0.000 2.686 30 R HA 0.819 5.159 4.340 -0.001 0.000 0.283 30 R C -0.265 176.179 176.300 0.240 0.000 0.978 30 R CA -0.578 55.660 56.100 0.230 0.000 0.897 30 R CB 2.273 32.651 30.300 0.129 0.000 1.192 30 R HN 0.945 nan 8.270 nan 0.000 0.457 31 G N 0.825 109.703 108.800 0.131 0.000 2.704 31 G HA2 0.618 4.577 3.960 -0.001 0.000 0.293 31 G HA3 0.618 4.577 3.960 -0.001 0.000 0.293 31 G C -1.317 173.449 174.900 -0.223 0.000 1.421 31 G CA -0.632 44.341 45.100 -0.211 0.000 0.870 31 G HN 0.463 nan 8.290 nan 0.000 0.492 32 E N -0.632 119.381 120.200 -0.312 0.000 2.429 32 E HA 0.816 5.166 4.350 -0.001 0.000 0.276 32 E C -0.054 176.392 176.600 -0.258 0.000 0.953 32 E CA -1.012 55.260 56.400 -0.214 0.000 0.787 32 E CB 2.666 32.286 29.700 -0.135 0.000 1.307 32 E HN 1.139 nan 8.360 nan 0.000 0.458 33 G N 0.407 109.090 108.800 -0.194 0.000 2.393 33 G HA2 0.343 4.302 3.960 -0.001 0.000 0.264 33 G HA3 0.343 4.302 3.960 -0.001 0.000 0.264 33 G C -1.711 173.085 174.900 -0.173 0.000 1.221 33 G CA -0.678 44.306 45.100 -0.193 0.000 0.912 33 G HN 0.606 nan 8.290 nan 0.000 0.483 34 E N -1.135 118.941 120.200 -0.207 0.000 2.393 34 E HA 0.648 4.997 4.350 -0.001 0.000 0.273 34 E C -0.550 175.814 176.600 -0.394 0.000 0.918 34 E CA -1.124 55.139 56.400 -0.228 0.000 0.773 34 E CB 2.492 32.107 29.700 -0.142 0.000 1.275 34 E HN 1.010 nan 8.360 nan 0.000 0.451 35 G N 0.321 108.786 108.800 -0.557 0.000 2.571 35 G HA2 0.434 4.393 3.960 -0.001 0.000 0.304 35 G HA3 0.434 4.393 3.960 -0.001 0.000 0.304 35 G C -1.572 173.208 174.900 -0.200 0.000 1.314 35 G CA -0.449 44.114 45.100 -0.895 0.000 0.975 35 G HN 0.428 nan 8.290 nan 0.000 0.485 36 D N 1.392 121.791 120.400 -0.002 0.000 2.375 36 D HA 0.442 5.082 4.640 -0.001 0.000 0.259 36 D C 1.113 177.570 176.300 0.263 0.000 1.235 36 D CA -0.217 53.891 54.000 0.180 0.000 0.924 36 D CB 1.392 42.228 40.800 0.059 0.000 1.143 36 D HN 0.365 nan 8.370 nan 0.000 0.529 37 A N 2.241 125.323 122.820 0.437 0.000 2.121 37 A HA -0.113 4.206 4.320 -0.001 0.000 0.218 37 A C 2.004 179.684 177.584 0.161 0.000 1.154 37 A CA 1.844 54.051 52.037 0.283 0.000 0.679 37 A CB -0.507 18.599 19.000 0.176 0.000 0.795 37 A HN 0.577 nan 8.150 nan 0.000 0.458 38 T N -1.169 113.479 114.554 0.157 0.000 2.915 38 T HA -0.037 4.312 4.350 -0.001 0.000 0.269 38 T C 1.392 176.141 174.700 0.082 0.000 1.071 38 T CA 1.360 63.524 62.100 0.107 0.000 1.132 38 T CB -0.554 68.372 68.868 0.098 0.000 0.878 38 T HN 0.816 nan 8.240 nan 0.000 0.479 39 I N -2.929 117.689 120.570 0.081 0.000 4.081 39 I HA 0.637 4.806 4.170 -0.001 0.000 0.333 39 I C 1.230 177.382 176.117 0.059 0.000 1.413 39 I CA -0.330 61.010 61.300 0.067 0.000 1.110 39 I CB -0.305 37.735 38.000 0.066 0.000 1.082 39 I HN 0.252 nan 8.210 nan 0.000 0.402 40 G N 2.530 111.363 108.800 0.054 0.000 2.305 40 G HA2 -0.329 3.630 3.960 -0.001 0.000 0.287 40 G HA3 -0.329 3.630 3.960 -0.001 0.000 0.287 40 G C 0.004 174.868 174.900 -0.060 0.000 1.036 40 G CA 0.662 45.772 45.100 0.017 0.000 0.887 40 G HN 0.667 nan 8.290 nan 0.000 0.505 41 K N -0.415 119.920 120.400 -0.108 0.000 2.259 41 K HA 0.765 5.085 4.320 -0.001 0.000 0.252 41 K C -0.051 176.365 176.600 -0.307 0.000 0.936 41 K CA -1.018 55.073 56.287 -0.326 0.000 0.810 41 K CB 0.941 33.227 32.500 -0.357 0.000 1.143 41 K HN 0.139 nan 8.250 nan 0.000 0.427 42 L N 2.373 123.372 121.223 -0.372 0.000 2.342 42 L HA 0.531 4.870 4.340 -0.001 0.000 0.271 42 L C -0.674 176.017 176.870 -0.298 0.000 1.008 42 L CA -0.811 53.827 54.840 -0.336 0.000 0.818 42 L CB 2.417 44.335 42.059 -0.234 0.000 1.296 42 L HN 0.730 nan 8.230 nan 0.000 0.427 43 T N 3.488 117.889 114.554 -0.254 0.000 2.916 43 T HA 0.736 5.086 4.350 -0.001 0.000 0.298 43 T C -0.684 173.900 174.700 -0.193 0.000 1.031 43 T CA -0.514 61.471 62.100 -0.191 0.000 0.993 43 T CB 1.969 70.737 68.868 -0.166 0.000 1.045 43 T HN 0.294 nan 8.240 nan 0.000 0.454 44 L N 1.865 122.979 121.223 -0.181 0.000 2.506 44 L HA 0.619 4.959 4.340 -0.001 0.000 0.257 44 L C -0.821 175.815 176.870 -0.390 0.000 0.964 44 L CA -0.947 53.697 54.840 -0.327 0.000 0.836 44 L CB 2.845 44.711 42.059 -0.322 0.000 1.384 44 L HN 0.442 nan 8.230 nan 0.000 0.410 45 K N 1.689 121.758 120.400 -0.551 0.000 2.324 45 K HA 0.723 5.043 4.320 -0.001 0.000 0.253 45 K C -1.843 174.374 176.600 -0.638 0.000 0.932 45 K CA -0.418 55.620 56.287 -0.415 0.000 0.799 45 K CB 1.495 33.864 32.500 -0.218 0.000 1.154 45 K HN 0.327 nan 8.250 nan 0.000 0.425 46 F N 3.532 123.433 119.950 -0.082 0.000 2.532 46 F HA 0.529 5.055 4.527 -0.001 0.000 0.321 46 F C -0.232 175.584 175.800 0.026 0.000 1.089 46 F CA -0.931 57.056 58.000 -0.022 0.000 0.926 46 F CB 1.433 40.431 39.000 -0.003 0.000 1.168 46 F HN 0.276 nan 8.300 nan 0.000 0.459 47 I N 1.419 122.212 120.570 0.371 0.000 2.740 47 I HA 0.403 4.573 4.170 -0.001 0.000 0.303 47 I C -1.065 175.351 176.117 0.499 0.000 1.044 47 I CA -0.610 60.916 61.300 0.377 0.000 1.064 47 I CB 2.065 40.183 38.000 0.197 0.000 1.249 47 I HN 0.703 nan 8.210 nan 0.000 0.433 48 C N 3.941 123.523 119.300 0.469 0.000 2.239 48 C HA 0.444 4.904 4.460 -0.001 0.000 0.325 48 C C 1.543 176.653 174.990 0.200 0.000 1.231 48 C CA 0.004 59.214 59.018 0.320 0.000 1.652 48 C CB -0.692 27.172 27.740 0.206 0.000 2.284 48 C HN 0.944 nan 8.230 nan 0.000 0.499 49 T N 0.835 115.490 114.554 0.170 0.000 3.107 49 T HA 0.019 4.368 4.350 -0.001 0.000 0.249 49 T C 1.016 175.768 174.700 0.087 0.000 1.096 49 T CA 0.940 63.109 62.100 0.115 0.000 1.012 49 T CB -0.396 68.530 68.868 0.096 0.000 0.977 49 T HN 0.859 nan 8.240 nan 0.000 0.527 50 T N -2.934 111.677 114.554 0.094 0.000 3.040 50 T HA 0.659 5.008 4.350 -0.001 0.000 0.266 50 T C 1.247 175.976 174.700 0.050 0.000 1.005 50 T CA 0.124 62.267 62.100 0.070 0.000 0.906 50 T CB 0.587 69.507 68.868 0.087 0.000 1.082 50 T HN 0.749 nan 8.240 nan 0.000 0.531 51 G N 1.731 110.560 108.800 0.048 0.000 2.055 51 G HA2 -0.006 3.953 3.960 -0.001 0.000 0.160 51 G HA3 -0.006 3.953 3.960 -0.001 0.000 0.160 51 G C -1.294 173.607 174.900 0.002 0.000 1.087 51 G CA -0.612 44.501 45.100 0.021 0.000 1.269 51 G HN 0.489 nan 8.290 nan 0.000 0.461 52 K N 0.859 121.233 120.400 -0.044 0.000 2.297 52 K HA 0.536 4.855 4.320 -0.001 0.000 0.286 52 K C -0.216 176.286 176.600 -0.163 0.000 1.053 52 K CA -0.638 55.591 56.287 -0.097 0.000 0.940 52 K CB 0.927 33.352 32.500 -0.126 0.000 1.019 52 K HN 0.440 nan 8.250 nan 0.000 0.475 53 L N 8.213 129.295 121.223 -0.235 0.000 2.477 53 L HA 0.118 4.458 4.340 -0.001 0.000 0.272 53 L C -1.733 174.908 176.870 -0.381 0.000 1.157 53 L CA -0.984 53.595 54.840 -0.435 0.000 0.889 53 L CB 0.858 42.493 42.059 -0.706 0.000 1.158 53 L HN 0.642 nan 8.230 nan 0.000 0.473 54 P HA 0.024 nan 4.420 nan 0.000 0.249 54 P C -0.391 176.706 177.300 -0.337 0.000 1.229 54 P CA 0.425 63.348 63.100 -0.295 0.000 0.788 54 P CB 0.139 31.637 31.700 -0.336 0.000 1.072 55 V N -4.922 114.694 119.914 -0.497 0.000 3.040 55 V HA 0.732 4.851 4.120 -0.001 0.000 0.312 55 V C -3.228 172.655 176.094 -0.352 0.000 1.115 55 V CA -3.297 58.686 62.300 -0.528 0.000 0.998 55 V CB 1.680 33.198 31.823 -0.508 0.000 1.042 55 V HN -0.344 nan 8.190 nan 0.000 0.433 56 P HA 0.272 nan 4.420 nan 0.000 0.275 56 P C -0.048 177.239 177.300 -0.022 0.000 1.228 56 P CA 0.060 63.127 63.100 -0.054 0.000 0.786 56 P CB 0.529 32.223 31.700 -0.010 0.000 0.927 57 W N 3.467 124.833 121.300 0.110 0.000 2.304 57 W HA -0.184 4.476 4.660 -0.001 0.000 0.315 57 W C -0.628 175.970 176.519 0.132 0.000 1.233 57 W CA 1.552 58.973 57.345 0.126 0.000 1.261 57 W CB -2.474 27.130 29.460 0.241 0.000 1.150 57 W HN 0.543 nan 8.180 nan 0.000 0.494 58 P HA -0.211 nan 4.420 nan 0.000 0.217 58 P C 1.586 179.138 177.300 0.419 0.000 1.148 58 P CA 2.831 66.189 63.100 0.430 0.000 0.828 58 P CB -0.622 31.300 31.700 0.369 0.000 0.783 59 T N -3.698 110.969 114.554 0.188 0.000 3.051 59 T HA -0.040 4.309 4.350 -0.001 0.000 0.269 59 T C 1.399 176.399 174.700 0.500 0.000 1.127 59 T CA 0.895 63.183 62.100 0.313 0.000 1.107 59 T CB -0.945 68.027 68.868 0.173 0.000 0.898 59 T HN 0.084 nan 8.240 nan 0.000 0.517 60 L N -0.141 121.292 121.223 0.350 0.000 2.638 60 L HA 0.285 4.625 4.340 -0.001 0.000 0.232 60 L C 2.484 179.462 176.870 0.179 0.000 1.099 60 L CA -0.134 54.865 54.840 0.265 0.000 0.883 60 L CB -0.003 42.147 42.059 0.151 0.000 1.136 60 L HN 0.076 nan 8.230 nan 0.000 0.492 61 V N 0.869 120.888 119.914 0.175 0.000 2.370 61 V HA -0.338 3.781 4.120 -0.001 0.000 0.252 61 V C 2.737 178.831 176.094 -0.000 0.000 1.068 61 V CA 2.782 65.058 62.300 -0.041 0.000 1.061 61 V CB -0.917 30.681 31.823 -0.374 0.000 0.656 61 V HN 0.698 nan 8.190 nan 0.000 0.455 62 T N -4.315 110.339 114.554 0.167 0.000 3.043 62 T HA -0.101 4.248 4.350 -0.001 0.000 0.263 62 T C 1.698 176.514 174.700 0.194 0.000 1.094 62 T CA 1.432 63.634 62.100 0.170 0.000 1.127 62 T CB -0.237 68.822 68.868 0.319 0.000 0.905 62 T HN 0.448 nan 8.240 nan 0.000 0.490 63 T N 2.053 116.731 114.554 0.207 0.000 2.851 63 T HA 0.297 4.647 4.350 -0.001 0.000 0.262 63 T C 0.945 175.715 174.700 0.117 0.000 1.043 63 T CA 0.368 62.573 62.100 0.174 0.000 1.140 63 T CB -0.326 68.644 68.868 0.171 0.000 0.872 63 T HN 0.298 nan 8.240 nan 0.000 0.446 69 Q N -0.298 119.488 119.800 -0.025 0.000 2.436 69 Q HA -0.107 4.232 4.340 -0.001 0.000 0.209 69 Q C 2.095 177.842 176.000 -0.421 0.000 0.965 69 Q CA 1.434 57.015 55.803 -0.369 0.000 0.910 69 Q CB 0.038 28.204 28.738 -0.954 0.000 0.980 69 Q HN 0.920 nan 8.270 nan 0.000 0.491 70 C N -0.999 118.164 119.300 -0.227 0.000 2.422 70 C HA -0.027 4.432 4.460 -0.001 0.000 0.286 70 C C 1.646 176.218 174.990 -0.697 0.000 1.412 70 C CA -0.239 58.544 59.018 -0.391 0.000 1.786 70 C CB -1.451 26.059 27.740 -0.384 0.000 1.835 70 C HN 0.235 nan 8.230 nan 0.000 0.533 71 F N 2.061 121.928 119.950 -0.139 0.000 2.731 71 F HA 0.454 4.981 4.527 -0.001 0.000 0.304 71 F C 1.655 177.400 175.800 -0.092 0.000 1.133 71 F CA 0.111 58.063 58.000 -0.080 0.000 1.380 71 F CB -0.744 38.256 39.000 0.001 0.000 1.079 71 F HN 0.234 nan 8.300 nan 0.000 0.550 72 A N 0.868 123.692 122.820 0.006 0.000 2.407 72 A HA 0.319 4.638 4.320 -0.001 0.000 0.248 72 A C 0.615 178.234 177.584 0.057 0.000 1.082 72 A CA -0.529 51.499 52.037 -0.016 0.000 0.785 72 A CB 0.220 19.212 19.000 -0.013 0.000 1.020 72 A HN 0.351 nan 8.150 nan 0.000 0.489 73 R N 1.591 122.085 120.500 -0.011 0.000 2.242 73 R HA 0.285 4.625 4.340 -0.001 0.000 0.334 73 R C -1.641 174.638 176.300 -0.035 0.000 1.071 73 R CA -0.024 56.089 56.100 0.022 0.000 0.922 73 R CB 0.061 30.362 30.300 0.003 0.000 1.023 73 R HN 0.676 nan 8.270 nan 0.000 0.458 74 Y N 6.467 126.726 120.300 -0.067 0.000 2.341 74 Y HA 0.285 4.835 4.550 -0.000 0.000 0.340 74 Y C -1.703 174.142 175.900 -0.093 0.000 0.997 74 Y CA -2.300 55.742 58.100 -0.097 0.000 1.149 74 Y CB 1.183 39.586 38.460 -0.095 0.000 1.171 74 Y HN 0.592 nan 8.280 nan 0.000 0.494 75 P HA -0.025 nan 4.420 nan 0.000 0.269 75 P C 0.260 177.551 177.300 -0.016 0.000 1.217 75 P CA 0.103 63.193 63.100 -0.016 0.000 0.783 75 P CB 0.963 32.647 31.700 -0.026 0.000 0.898 76 D N 0.229 120.672 120.400 0.070 0.000 2.116 76 D HA -0.204 4.436 4.640 -0.001 0.000 0.193 76 D C 1.601 177.937 176.300 0.060 0.000 0.998 76 D CA 1.557 55.598 54.000 0.069 0.000 0.836 76 D CB -0.698 40.156 40.800 0.091 0.000 0.951 76 D HN 0.618 nan 8.370 nan 0.000 0.449 77 H N -0.713 118.378 119.070 0.036 0.000 2.567 77 H HA 0.069 4.624 4.556 -0.001 0.000 0.276 77 H C 1.285 176.664 175.328 0.085 0.000 1.016 77 H CA 0.555 56.630 56.048 0.044 0.000 1.186 77 H CB -0.335 29.445 29.762 0.030 0.000 1.351 77 H HN 0.227 nan 8.280 nan 0.000 0.605 78 M N 0.218 119.626 119.600 -0.320 0.000 2.306 78 M HA 0.116 4.596 4.480 -0.001 0.000 0.292 78 M C 1.207 177.550 176.300 0.071 0.000 1.018 78 M CA -0.200 55.037 55.300 -0.106 0.000 1.007 78 M CB 0.672 33.093 32.600 -0.299 0.000 1.510 78 M HN -0.062 nan 8.290 nan 0.000 0.537 79 K N 0.800 121.193 120.400 -0.012 0.000 2.211 79 K HA -0.168 4.151 4.320 -0.001 0.000 0.204 79 K C 1.457 177.950 176.600 -0.177 0.000 1.047 79 K CA 1.358 57.599 56.287 -0.077 0.000 0.935 79 K CB -0.304 32.160 32.500 -0.060 0.000 0.728 79 K HN 0.500 nan 8.250 nan 0.000 0.452 80 Q N -0.160 119.508 119.800 -0.220 0.000 2.291 80 Q HA -0.075 4.264 4.340 -0.001 0.000 0.205 80 Q C 1.149 176.875 176.000 -0.457 0.000 0.970 80 Q CA 1.059 56.648 55.803 -0.357 0.000 0.876 80 Q CB -0.172 28.294 28.738 -0.454 0.000 0.935 80 Q HN 0.482 nan 8.270 nan 0.000 0.455 81 H N -0.322 118.662 119.070 -0.143 0.000 2.520 81 H HA 0.138 4.694 4.556 -0.000 0.000 0.284 81 H C -0.232 174.955 175.328 -0.236 0.000 1.037 81 H CA 0.013 55.983 56.048 -0.131 0.000 1.168 81 H CB 0.447 30.097 29.762 -0.186 0.000 1.497 81 H HN 0.161 nan 8.280 nan 0.000 0.547 82 D N 1.026 121.142 120.400 -0.473 0.000 2.522 82 D HA -0.055 4.584 4.640 -0.001 0.000 0.218 82 D C 1.080 177.162 176.300 -0.364 0.000 1.149 82 D CA -0.535 52.980 54.000 -0.807 0.000 0.981 82 D CB -0.454 39.643 40.800 -1.171 0.000 1.041 82 D HN 0.100 nan 8.370 nan 0.000 0.518 83 F N 3.200 122.899 119.950 -0.419 0.000 2.126 83 F HA -0.196 4.330 4.527 -0.001 0.000 0.299 83 F C 1.227 176.815 175.800 -0.353 0.000 1.096 83 F CA 1.504 59.258 58.000 -0.410 0.000 1.255 83 F CB -0.309 38.359 39.000 -0.554 0.000 0.997 83 F HN 0.226 nan 8.300 nan 0.000 0.479 84 F N 1.144 120.987 119.950 -0.178 0.000 2.043 84 F HA -0.242 4.284 4.527 -0.001 0.000 0.297 84 F C 2.444 178.132 175.800 -0.186 0.000 1.121 84 F CA 2.082 59.974 58.000 -0.180 0.000 1.199 84 F CB -0.892 38.104 39.000 -0.005 0.000 0.968 84 F HN -0.143 nan 8.300 nan 0.000 0.478 85 K N 0.231 120.566 120.400 -0.109 0.000 2.097 85 K HA -0.118 4.202 4.320 -0.001 0.000 0.205 85 K C 2.089 178.643 176.600 -0.077 0.000 1.050 85 K CA 1.528 57.741 56.287 -0.123 0.000 0.938 85 K CB -0.494 31.851 32.500 -0.260 0.000 0.718 85 K HN 0.310 nan 8.250 nan 0.000 0.442 86 S N 0.569 116.147 115.700 -0.204 0.000 2.547 86 S HA -0.016 4.453 4.470 -0.001 0.000 0.235 86 S C 1.861 176.347 174.600 -0.190 0.000 0.980 86 S CA 0.755 58.847 58.200 -0.181 0.000 0.941 86 S CB -0.043 63.036 63.200 -0.201 0.000 0.763 86 S HN 0.280 nan 8.310 nan 0.000 0.532 87 A N 0.768 123.440 122.820 -0.246 0.000 2.267 87 A HA 0.464 4.783 4.320 -0.001 0.000 0.213 87 A C 0.953 178.540 177.584 0.004 0.000 1.192 87 A CA -0.124 51.804 52.037 -0.180 0.000 0.851 87 A CB -0.174 18.631 19.000 -0.324 0.000 0.881 87 A HN 0.473 nan 8.150 nan 0.000 0.494 88 M N -0.533 119.115 119.600 0.080 0.000 2.247 88 M HA 0.240 4.720 4.480 -0.001 0.000 0.326 88 M C -1.732 174.622 176.300 0.089 0.000 1.134 88 M CA -2.443 52.959 55.300 0.170 0.000 1.136 88 M CB -0.455 32.374 32.600 0.383 0.000 1.454 88 M HN -0.169 nan 8.290 nan 0.000 0.467 89 P HA -0.166 nan 4.420 nan 0.000 0.220 89 P C 0.584 178.002 177.300 0.196 0.000 1.144 89 P CA 1.463 64.648 63.100 0.142 0.000 0.800 89 P CB 0.232 31.943 31.700 0.019 0.000 0.772 90 E N -2.567 117.695 120.200 0.104 0.000 2.441 90 E HA 0.352 4.702 4.350 -0.001 0.000 0.212 90 E C 1.076 177.703 176.600 0.045 0.000 0.840 90 E CA 0.505 56.943 56.400 0.064 0.000 1.143 90 E CB 0.158 29.885 29.700 0.046 0.000 1.153 90 E HN 0.109 nan 8.360 nan 0.000 0.539 91 G N 1.598 110.420 108.800 0.037 0.000 2.549 91 G HA2 -0.128 3.831 3.960 -0.001 0.000 0.404 91 G HA3 -0.128 3.831 3.960 -0.001 0.000 0.404 91 G C -1.143 173.797 174.900 0.066 0.000 1.292 91 G CA -0.434 44.639 45.100 -0.045 0.000 0.935 91 G HN 0.292 nan 8.290 nan 0.000 0.512 92 Y N -2.898 117.472 120.300 0.117 0.000 2.588 92 Y HA 0.762 5.312 4.550 -0.001 0.000 0.343 92 Y C -0.026 175.976 175.900 0.170 0.000 1.065 92 Y CA -1.579 56.626 58.100 0.175 0.000 1.038 92 Y CB 0.974 39.607 38.460 0.289 0.000 1.297 92 Y HN 0.757 nan 8.280 nan 0.000 0.467 93 V N 2.502 122.657 119.914 0.403 0.000 2.567 93 V HA 0.379 4.499 4.120 -0.001 0.000 0.289 93 V C -0.404 175.925 176.094 0.392 0.000 1.049 93 V CA -0.550 61.935 62.300 0.308 0.000 0.969 93 V CB 1.270 33.212 31.823 0.198 0.000 0.995 93 V HN 0.850 nan 8.190 nan 0.000 0.471 94 Q N 3.075 123.081 119.800 0.344 0.000 2.320 94 Q HA 0.488 4.827 4.340 -0.001 0.000 0.268 94 Q C -0.939 175.192 176.000 0.218 0.000 1.023 94 Q CA -0.429 55.565 55.803 0.319 0.000 0.744 94 Q CB 1.593 30.576 28.738 0.408 0.000 1.246 94 Q HN 0.827 nan 8.270 nan 0.000 0.462 95 E N 2.892 123.198 120.200 0.177 0.000 2.212 95 E HA 0.564 4.913 4.350 -0.001 0.000 0.268 95 E C -1.046 175.638 176.600 0.140 0.000 0.902 95 E CA -0.759 55.725 56.400 0.142 0.000 0.779 95 E CB 1.760 31.527 29.700 0.112 0.000 1.172 95 E HN 0.444 nan 8.360 nan 0.000 0.409 96 R N 1.044 121.622 120.500 0.130 0.000 2.740 96 R HA 0.465 4.804 4.340 -0.001 0.000 0.273 96 R C -1.172 175.190 176.300 0.103 0.000 0.998 96 R CA -0.802 55.370 56.100 0.119 0.000 0.900 96 R CB 2.447 32.820 30.300 0.122 0.000 1.223 96 R HN 0.391 nan 8.270 nan 0.000 0.466 97 T N 2.784 117.399 114.554 0.103 0.000 2.779 97 T HA 0.519 4.868 4.350 -0.001 0.000 0.280 97 T C -0.144 174.545 174.700 -0.017 0.000 0.987 97 T CA -0.429 61.728 62.100 0.096 0.000 0.966 97 T CB 0.801 69.745 68.868 0.126 0.000 0.933 97 T HN 0.296 nan 8.240 nan 0.000 0.442 98 I N 2.602 123.101 120.570 -0.119 0.000 2.382 98 I HA 0.355 4.524 4.170 -0.001 0.000 0.286 98 I C 0.204 176.096 176.117 -0.374 0.000 1.002 98 I CA -0.571 60.441 61.300 -0.482 0.000 1.135 98 I CB 1.688 39.348 38.000 -0.566 0.000 1.288 98 I HN 0.466 nan 8.210 nan 0.000 0.448 99 S N 6.398 121.857 115.700 -0.401 0.000 2.442 99 S HA 0.604 5.074 4.470 -0.001 0.000 0.297 99 S C -0.777 173.592 174.600 -0.384 0.000 1.131 99 S CA -0.377 57.678 58.200 -0.243 0.000 1.092 99 S CB 0.335 63.504 63.200 -0.051 0.000 0.998 99 S HN 0.300 nan 8.310 nan 0.000 0.478 100 F N 4.146 123.985 119.950 -0.185 0.000 2.415 100 F HA 0.446 4.972 4.527 -0.001 0.000 0.348 100 F C 1.368 177.101 175.800 -0.110 0.000 1.119 100 F CA -0.678 57.243 58.000 -0.132 0.000 1.069 100 F CB 1.368 40.300 39.000 -0.113 0.000 1.124 100 F HN 0.628 nan 8.300 nan 0.000 0.472 101 K N 1.254 121.699 120.400 0.075 0.000 2.052 101 K HA -0.233 4.087 4.320 -0.001 0.000 0.215 101 K C -0.285 176.321 176.600 0.010 0.000 1.053 101 K CA 2.239 58.539 56.287 0.021 0.000 0.934 101 K CB -0.057 32.453 32.500 0.017 0.000 0.717 101 K HN 0.708 nan 8.250 nan 0.000 0.450 102 D N 0.410 120.822 120.400 0.020 0.000 3.010 102 D HA 0.226 4.865 4.640 -0.001 0.000 0.347 102 D C -0.994 175.286 176.300 -0.032 0.000 1.340 102 D CA -0.219 53.775 54.000 -0.011 0.000 0.858 102 D CB 0.795 41.592 40.800 -0.005 0.000 1.111 102 D HN 0.110 nan 8.370 nan 0.000 0.482 103 D N -1.161 119.197 120.400 -0.070 0.000 2.970 103 D HA 0.374 5.013 4.640 -0.001 0.000 0.344 103 D C 0.387 176.441 176.300 -0.410 0.000 1.365 103 D CA -0.653 53.246 54.000 -0.168 0.000 0.910 103 D CB 1.019 41.777 40.800 -0.069 0.000 1.445 103 D HN 0.141 nan 8.370 nan 0.000 0.532 104 G N -0.354 107.806 108.800 -1.068 0.000 2.570 104 G HA2 0.501 4.460 3.960 -0.001 0.000 0.276 104 G HA3 0.501 4.460 3.960 -0.001 0.000 0.276 104 G C -0.457 173.876 174.900 -0.944 0.000 1.346 104 G CA -0.053 44.112 45.100 -1.559 0.000 1.034 104 G HN 0.585 nan 8.290 nan 0.000 0.512 105 K N -1.670 118.436 120.400 -0.490 0.000 2.435 105 K HA 0.539 4.858 4.320 -0.001 0.000 0.251 105 K C -1.870 174.964 176.600 0.389 0.000 0.954 105 K CA -1.012 55.279 56.287 0.007 0.000 0.820 105 K CB 1.923 34.418 32.500 -0.008 0.000 1.292 105 K HN 0.317 nan 8.250 nan 0.000 0.436 106 Y N 1.015 121.512 120.300 0.328 0.000 2.360 106 Y HA 0.382 4.931 4.550 -0.001 0.000 0.337 106 Y C -0.139 175.843 175.900 0.136 0.000 1.039 106 Y CA -1.328 56.933 58.100 0.269 0.000 1.109 106 Y CB 1.799 40.428 38.460 0.283 0.000 1.201 106 Y HN 0.404 nan 8.280 nan 0.000 0.458 107 K N 2.247 122.805 120.400 0.264 0.000 2.235 107 K HA 0.518 4.837 4.320 -0.001 0.000 0.266 107 K C -0.437 176.242 176.600 0.131 0.000 0.980 107 K CA -0.574 55.808 56.287 0.159 0.000 0.849 107 K CB 1.555 34.119 32.500 0.107 0.000 1.098 107 K HN 0.772 nan 8.250 nan 0.000 0.445 108 T N 0.212 114.840 114.554 0.123 0.000 2.876 108 T HA 0.490 4.839 4.350 -0.001 0.000 0.289 108 T C -0.586 174.174 174.700 0.099 0.000 1.014 108 T CA -1.027 61.134 62.100 0.102 0.000 0.986 108 T CB 1.901 70.843 68.868 0.123 0.000 1.021 108 T HN 0.594 nan 8.240 nan 0.000 0.458 109 R N 1.587 122.137 120.500 0.082 0.000 2.502 109 R HA 0.715 5.055 4.340 -0.001 0.000 0.300 109 R C -1.333 175.021 176.300 0.090 0.000 0.984 109 R CA -0.622 55.532 56.100 0.090 0.000 0.882 109 R CB 1.418 31.761 30.300 0.071 0.000 1.180 109 R HN 0.977 nan 8.270 nan 0.000 0.444 110 A N 3.642 126.534 122.820 0.121 0.000 2.365 110 A HA 0.613 4.932 4.320 -0.001 0.000 0.318 110 A C -1.116 176.537 177.584 0.115 0.000 1.091 110 A CA -0.649 51.457 52.037 0.116 0.000 0.763 110 A CB 1.980 21.068 19.000 0.147 0.000 1.248 110 A HN 0.447 nan 8.150 nan 0.000 0.442 111 V N 2.342 122.298 119.914 0.071 0.000 2.398 111 V HA 0.463 4.582 4.120 -0.001 0.000 0.286 111 V C -0.510 175.571 176.094 -0.021 0.000 1.026 111 V CA -0.337 61.987 62.300 0.040 0.000 0.868 111 V CB 1.397 33.239 31.823 0.031 0.000 0.982 111 V HN 0.628 nan 8.190 nan 0.000 0.443 112 V N 6.726 126.562 119.914 -0.129 0.000 2.407 112 V HA 0.682 4.802 4.120 -0.001 0.000 0.291 112 V C -0.156 175.738 176.094 -0.333 0.000 1.018 112 V CA -0.593 61.545 62.300 -0.269 0.000 0.842 112 V CB 1.467 33.007 31.823 -0.472 0.000 0.996 112 V HN 1.018 nan 8.190 nan 0.000 0.426 113 K N 3.515 123.776 120.400 -0.231 0.000 2.615 113 K HA 0.519 4.839 4.320 -0.001 0.000 0.291 113 K C -1.660 174.818 176.600 -0.205 0.000 1.017 113 K CA -0.885 55.303 56.287 -0.164 0.000 0.882 113 K CB 1.500 33.967 32.500 -0.054 0.000 1.522 113 K HN 0.229 nan 8.250 nan 0.000 0.412 114 F N 1.433 121.355 119.950 -0.048 0.000 2.443 114 F HA 0.231 4.757 4.527 -0.001 0.000 0.353 114 F C 0.223 176.004 175.800 -0.032 0.000 1.101 114 F CA 0.291 58.263 58.000 -0.047 0.000 1.226 114 F CB 1.209 40.165 39.000 -0.074 0.000 1.140 114 F HN 0.394 nan 8.300 nan 0.000 0.557 115 E N 2.337 122.634 120.200 0.161 0.000 2.186 115 E HA 0.421 4.770 4.350 -0.001 0.000 0.255 115 E C 0.537 177.207 176.600 0.116 0.000 0.881 115 E CA -0.225 56.239 56.400 0.106 0.000 0.752 115 E CB 1.372 31.103 29.700 0.051 0.000 1.176 115 E HN 0.848 nan 8.360 nan 0.000 0.421 116 G N 4.233 113.087 108.800 0.091 0.000 2.591 116 G HA2 -0.408 3.551 3.960 -0.001 0.000 0.298 116 G HA3 -0.408 3.551 3.960 -0.001 0.000 0.298 116 G C 0.663 175.616 174.900 0.088 0.000 1.195 116 G CA 0.608 45.740 45.100 0.054 0.000 0.989 116 G HN 0.721 nan 8.290 nan 0.000 0.551 117 D N 0.518 120.965 120.400 0.078 0.000 2.340 117 D HA 0.186 4.825 4.640 -0.001 0.000 0.220 117 D C 1.073 177.520 176.300 0.244 0.000 1.039 117 D CA 1.348 55.407 54.000 0.098 0.000 0.866 117 D CB -0.360 40.457 40.800 0.028 0.000 0.913 117 D HN 0.488 nan 8.370 nan 0.000 0.523 118 T N 1.593 116.276 114.554 0.214 0.000 2.829 118 T HA 0.314 4.664 4.350 -0.001 0.000 0.282 118 T C -0.201 174.496 174.700 -0.006 0.000 0.990 118 T CA -0.840 61.331 62.100 0.118 0.000 1.028 118 T CB 2.017 70.912 68.868 0.046 0.000 0.951 118 T HN 0.055 nan 8.240 nan 0.000 0.460 119 L N 4.578 125.687 121.223 -0.189 0.000 2.264 119 L HA 0.560 4.899 4.340 -0.001 0.000 0.289 119 L C -0.989 175.775 176.870 -0.176 0.000 1.044 119 L CA -0.459 54.100 54.840 -0.469 0.000 0.807 119 L CB 0.846 42.591 42.059 -0.523 0.000 1.192 119 L HN 0.409 nan 8.230 nan 0.000 0.425 120 V N 4.997 124.810 119.914 -0.167 0.000 2.459 120 V HA 0.392 4.511 4.120 -0.001 0.000 0.295 120 V C -0.131 175.938 176.094 -0.042 0.000 1.029 120 V CA -0.815 61.446 62.300 -0.065 0.000 0.874 120 V CB 1.804 33.603 31.823 -0.040 0.000 0.985 120 V HN 0.774 nan 8.190 nan 0.000 0.438 121 N N 4.111 122.819 118.700 0.014 0.000 2.569 121 N HA 0.372 5.111 4.740 -0.001 0.000 0.254 121 N C -0.674 174.871 175.510 0.059 0.000 1.004 121 N CA -0.487 52.590 53.050 0.045 0.000 0.904 121 N CB 0.944 39.489 38.487 0.096 0.000 1.165 121 N HN 0.595 nan 8.380 nan 0.000 0.513 122 R N 3.568 124.094 120.500 0.042 0.000 2.295 122 R HA 0.559 4.899 4.340 -0.001 0.000 0.324 122 R C -0.487 175.839 176.300 0.043 0.000 0.968 122 R CA -0.576 55.548 56.100 0.040 0.000 0.837 122 R CB 1.195 31.510 30.300 0.025 0.000 1.133 122 R HN 0.509 nan 8.270 nan 0.000 0.450 123 I N 1.470 122.061 120.570 0.036 0.000 2.533 123 I HA 0.300 4.470 4.170 -0.001 0.000 0.290 123 I C -0.236 175.874 176.117 -0.011 0.000 1.056 123 I CA -0.815 60.503 61.300 0.031 0.000 1.057 123 I CB 2.444 40.472 38.000 0.046 0.000 1.240 123 I HN 0.379 nan 8.210 nan 0.000 0.423 124 E N 5.462 125.657 120.200 -0.009 0.000 2.204 124 E HA 0.604 4.953 4.350 -0.001 0.000 0.276 124 E C -1.311 175.263 176.600 -0.044 0.000 0.974 124 E CA -0.925 55.449 56.400 -0.043 0.000 0.815 124 E CB 2.695 32.381 29.700 -0.023 0.000 1.119 124 E HN 0.273 nan 8.360 nan 0.000 0.393 125 L N 1.999 123.161 121.223 -0.100 0.000 2.439 125 L HA 0.454 4.793 4.340 -0.001 0.000 0.270 125 L C -1.455 175.365 176.870 -0.083 0.000 0.972 125 L CA -0.705 54.078 54.840 -0.094 0.000 0.836 125 L CB 1.434 43.394 42.059 -0.165 0.000 1.255 125 L HN 0.443 nan 8.230 nan 0.000 0.404 126 K N 3.294 123.697 120.400 0.006 0.000 2.339 126 K HA 0.787 5.106 4.320 -0.001 0.000 0.264 126 K C -0.322 176.377 176.600 0.165 0.000 0.986 126 K CA -0.415 55.904 56.287 0.053 0.000 0.866 126 K CB 1.342 33.874 32.500 0.054 0.000 1.103 126 K HN 0.985 nan 8.250 nan 0.000 0.441 127 G N 2.238 111.164 108.800 0.210 0.000 2.422 127 G HA2 0.409 4.368 3.960 -0.001 0.000 0.317 127 G HA3 0.409 4.368 3.960 -0.001 0.000 0.317 127 G C -0.582 174.581 174.900 0.439 0.000 1.210 127 G CA -0.434 44.959 45.100 0.490 0.000 0.930 127 G HN 0.585 nan 8.290 nan 0.000 0.468 128 T N -0.612 114.193 114.554 0.418 0.000 2.916 128 T HA 0.522 4.871 4.350 -0.001 0.000 0.292 128 T C -0.110 174.626 174.700 0.060 0.000 1.055 128 T CA -0.545 61.686 62.100 0.218 0.000 1.009 128 T CB 1.978 70.903 68.868 0.096 0.000 1.118 128 T HN 0.530 nan 8.240 nan 0.000 0.497 129 D N 0.024 120.447 120.400 0.037 0.000 2.772 129 D HA -0.143 4.497 4.640 -0.001 0.000 0.233 129 D C -0.750 175.445 176.300 -0.175 0.000 1.143 129 D CA 0.676 54.633 54.000 -0.071 0.000 0.700 129 D CB -1.308 39.419 40.800 -0.121 0.000 1.076 129 D HN 0.510 nan 8.370 nan 0.000 0.430 130 F N 0.789 120.718 119.950 -0.035 0.000 2.382 130 F HA 0.232 4.758 4.527 -0.001 0.000 0.331 130 F C 1.648 177.411 175.800 -0.061 0.000 1.121 130 F CA -0.180 57.781 58.000 -0.065 0.000 1.183 130 F CB 0.723 39.667 39.000 -0.093 0.000 1.207 130 F HN -0.375 nan 8.300 nan 0.000 0.555 131 K N 1.934 122.396 120.400 0.103 0.000 2.249 131 K HA 0.085 4.405 4.320 -0.001 0.000 0.280 131 K C 0.863 177.494 176.600 0.053 0.000 1.033 131 K CA -0.243 56.073 56.287 0.048 0.000 0.946 131 K CB 0.902 33.413 32.500 0.017 0.000 1.005 131 K HN 0.666 nan 8.250 nan 0.000 0.469 132 E N 1.489 121.709 120.200 0.034 0.000 2.114 132 E HA -0.245 4.104 4.350 -0.001 0.000 0.199 132 E C 0.755 177.362 176.600 0.011 0.000 1.008 132 E CA 1.757 58.172 56.400 0.025 0.000 0.810 132 E CB 0.081 29.796 29.700 0.025 0.000 0.739 132 E HN 0.630 nan 8.360 nan 0.000 0.456 133 D N -0.445 119.960 120.400 0.008 0.000 2.463 133 D HA 0.074 4.714 4.640 -0.001 0.000 0.224 133 D C 0.680 176.977 176.300 -0.004 0.000 1.174 133 D CA -0.083 53.919 54.000 0.002 0.000 0.829 133 D CB -0.145 40.659 40.800 0.006 0.000 0.993 133 D HN 0.019 nan 8.370 nan 0.000 0.497 134 G N 0.503 109.299 108.800 -0.006 0.000 2.611 134 G HA2 -0.052 3.907 3.960 -0.001 0.000 0.273 134 G HA3 -0.052 3.907 3.960 -0.001 0.000 0.273 134 G C 0.951 175.828 174.900 -0.037 0.000 1.305 134 G CA -0.492 44.602 45.100 -0.009 0.000 1.010 134 G HN 0.012 nan 8.290 nan 0.000 0.509 135 N N -0.800 117.878 118.700 -0.037 0.000 2.309 135 N HA -0.086 4.653 4.740 -0.001 0.000 0.182 135 N C 1.992 177.413 175.510 -0.148 0.000 1.018 135 N CA 0.719 53.735 53.050 -0.057 0.000 0.876 135 N CB -0.059 38.417 38.487 -0.018 0.000 0.972 135 N HN 0.380 nan 8.380 nan 0.000 0.434 136 I N 0.691 121.133 120.570 -0.213 0.000 2.490 136 I HA -0.067 4.102 4.170 -0.001 0.000 0.234 136 I C 2.191 178.020 176.117 -0.479 0.000 1.066 136 I CA 0.499 61.566 61.300 -0.389 0.000 1.405 136 I CB -0.627 37.059 38.000 -0.523 0.000 1.191 136 I HN -0.066 nan 8.210 nan 0.000 0.433 137 L N 0.534 121.542 121.223 -0.357 0.000 2.261 137 L HA -0.124 4.215 4.340 -0.001 0.000 0.216 137 L C 2.073 178.792 176.870 -0.251 0.000 1.114 137 L CA 1.264 55.913 54.840 -0.318 0.000 0.777 137 L CB -0.957 41.024 42.059 -0.130 0.000 0.910 137 L HN 0.469 nan 8.230 nan 0.000 0.440 138 G N -2.902 105.791 108.800 -0.178 0.000 2.985 138 G HA2 -0.049 3.910 3.960 -0.001 0.000 0.209 138 G HA3 -0.049 3.910 3.960 -0.001 0.000 0.209 138 G C 0.212 175.103 174.900 -0.015 0.000 1.165 138 G CA -0.301 44.761 45.100 -0.063 0.000 0.776 138 G HN 0.521 nan 8.290 nan 0.000 0.541 139 H N -0.468 118.555 119.070 -0.079 0.000 2.702 139 H HA -0.116 4.440 4.556 -0.001 0.000 0.328 139 H C 0.546 175.855 175.328 -0.032 0.000 1.111 139 H CA 1.231 57.238 56.048 -0.068 0.000 1.109 139 H CB -1.076 28.643 29.762 -0.071 0.000 1.606 139 H HN 0.462 nan 8.280 nan 0.000 0.399 140 K N 0.773 121.186 120.400 0.021 0.000 2.469 140 K HA 0.315 4.635 4.320 -0.001 0.000 0.204 140 K C 0.652 177.278 176.600 0.045 0.000 1.047 140 K CA -0.088 56.221 56.287 0.037 0.000 1.072 140 K CB 1.190 33.700 32.500 0.018 0.000 0.863 140 K HN 0.148 nan 8.250 nan 0.000 0.530 141 L N 1.717 122.968 121.223 0.047 0.000 2.375 141 L HA 0.246 4.585 4.340 -0.001 0.000 0.271 141 L C 0.421 177.364 176.870 0.122 0.000 1.107 141 L CA -0.540 54.341 54.840 0.068 0.000 0.806 141 L CB 0.976 43.048 42.059 0.022 0.000 1.146 141 L HN 0.118 nan 8.230 nan 0.000 0.447 142 E N 0.768 121.045 120.200 0.129 0.000 2.383 142 E HA -0.006 4.343 4.350 -0.001 0.000 0.264 142 E C -1.135 175.599 176.600 0.224 0.000 1.050 142 E CA -0.244 56.251 56.400 0.159 0.000 0.896 142 E CB 0.853 30.627 29.700 0.122 0.000 0.982 142 E HN 0.327 nan 8.360 nan 0.000 0.424 143 Y N 4.598 124.971 120.300 0.121 0.000 2.632 143 Y HA 0.111 4.661 4.550 -0.001 0.000 0.336 143 Y C -0.840 175.151 175.900 0.151 0.000 1.237 143 Y CA -0.278 57.909 58.100 0.145 0.000 1.595 143 Y CB -0.695 37.829 38.460 0.106 0.000 1.508 143 Y HN 0.506 nan 8.280 nan 0.000 0.480 144 N N 2.011 120.707 118.700 -0.008 0.000 3.355 144 N HA 0.380 5.120 4.740 -0.001 0.000 0.238 144 N C -2.280 173.349 175.510 0.198 0.000 1.466 144 N CA -0.883 52.190 53.050 0.037 0.000 0.882 144 N CB 0.904 39.438 38.487 0.078 0.000 1.406 144 N HN 0.133 nan 8.380 nan 0.000 0.500 145 F N -0.367 119.592 119.950 0.014 0.000 2.613 145 F HA 0.596 5.122 4.527 -0.001 0.000 0.314 145 F C -0.525 175.307 175.800 0.053 0.000 1.075 145 F CA -0.548 57.500 58.000 0.080 0.000 0.945 145 F CB 2.019 41.075 39.000 0.093 0.000 1.310 145 F HN 0.471 nan 8.300 nan 0.000 0.467 146 N N 0.260 118.903 118.700 -0.094 0.000 2.671 146 N HA 0.343 5.083 4.740 -0.001 0.000 0.303 146 N C -1.363 173.977 175.510 -0.284 0.000 1.277 146 N CA -0.557 52.389 53.050 -0.175 0.000 0.933 146 N CB 1.549 39.867 38.487 -0.280 0.000 1.190 146 N HN 0.379 nan 8.380 nan 0.000 0.600 147 S N -0.990 114.416 115.700 -0.489 0.000 2.462 147 S HA 0.485 4.955 4.470 -0.001 0.000 0.294 147 S C -1.354 172.832 174.600 -0.690 0.000 1.144 147 S CA -0.412 57.567 58.200 -0.369 0.000 1.088 147 S CB -0.027 63.068 63.200 -0.175 0.000 1.009 147 S HN 0.460 nan 8.310 nan 0.000 0.484 148 H N 1.745 120.849 119.070 0.057 0.000 2.961 148 H HA 0.392 4.947 4.556 -0.000 0.000 0.371 148 H C -0.899 174.403 175.328 -0.044 0.000 1.190 148 H CA -0.862 55.182 56.048 -0.007 0.000 1.138 148 H CB 1.144 30.883 29.762 -0.037 0.000 1.816 148 H HN 0.567 nan 8.280 nan 0.000 0.551 149 N N 0.672 119.365 118.700 -0.012 0.000 2.421 149 N HA 0.396 5.135 4.740 -0.001 0.000 0.285 149 N C -1.136 174.135 175.510 -0.397 0.000 1.027 149 N CA -0.690 52.212 53.050 -0.246 0.000 0.918 149 N CB 2.136 40.223 38.487 -0.666 0.000 1.152 149 N HN 0.111 nan 8.380 nan 0.000 0.485 150 V N 3.478 123.166 119.914 -0.377 0.000 2.334 150 V HA 0.147 4.266 4.120 -0.001 0.000 0.267 150 V C -0.749 175.216 176.094 -0.214 0.000 1.040 150 V CA -0.484 61.571 62.300 -0.408 0.000 0.866 150 V CB -0.700 30.817 31.823 -0.510 0.000 1.019 150 V HN 0.582 nan 8.190 nan 0.000 0.468 151 Y N 5.347 125.706 120.300 0.097 0.000 2.436 151 Y HA 0.477 5.026 4.550 -0.002 0.000 0.343 151 Y C 0.388 176.317 175.900 0.049 0.000 1.008 151 Y CA -0.230 57.919 58.100 0.083 0.000 1.241 151 Y CB 0.594 39.091 38.460 0.062 0.000 1.153 151 Y HN 0.453 nan 8.280 nan 0.000 0.521 152 I N 3.743 124.332 120.570 0.031 0.000 2.377 152 I HA 0.402 4.571 4.170 -0.001 0.000 0.293 152 I C -0.345 175.740 176.117 -0.054 0.000 0.987 152 I CA -0.306 60.956 61.300 -0.062 0.000 1.185 152 I CB 1.621 39.476 38.000 -0.242 0.000 1.341 152 I HN 0.573 nan 8.210 nan 0.000 0.455 153 T N 3.908 118.453 114.554 -0.014 0.000 2.907 153 T HA 0.672 5.022 4.350 -0.001 0.000 0.292 153 T C -0.032 174.643 174.700 -0.041 0.000 1.043 153 T CA -0.743 61.355 62.100 -0.003 0.000 1.003 153 T CB 1.814 70.692 68.868 0.016 0.000 1.084 153 T HN 0.630 nan 8.240 nan 0.000 0.483 154 A N 1.850 124.659 122.820 -0.019 0.000 2.429 154 A HA 0.617 4.936 4.320 -0.001 0.000 0.242 154 A C 0.387 177.934 177.584 -0.061 0.000 1.088 154 A CA -0.368 51.639 52.037 -0.050 0.000 0.784 154 A CB -0.271 18.731 19.000 0.003 0.000 1.038 154 A HN 1.071 nan 8.150 nan 0.000 0.501 155 T N -1.207 113.297 114.554 -0.084 0.000 3.842 155 T HA 0.631 4.981 4.350 -0.001 0.000 0.336 155 T C -0.102 174.573 174.700 -0.041 0.000 0.900 155 T CA -0.075 61.993 62.100 -0.053 0.000 1.022 155 T CB 0.288 69.124 68.868 -0.054 0.000 1.068 155 T HN 1.372 nan 8.240 nan 0.000 0.464 156 R N 1.439 121.929 120.500 -0.016 0.000 2.822 156 R HA 0.879 5.218 4.340 -0.001 0.000 0.277 156 R C 0.964 177.264 176.300 0.000 0.000 1.102 156 R CA 0.091 56.190 56.100 -0.003 0.000 1.207 156 R CB -0.583 29.720 30.300 0.005 0.000 1.139 156 R HN 1.205 nan 8.270 nan 0.000 0.557 157 G N -0.863 107.942 108.800 0.009 0.000 2.543 157 G HA2 0.588 4.547 3.960 -0.001 0.000 0.267 157 G HA3 0.588 4.547 3.960 -0.001 0.000 0.267 157 G C -0.388 174.517 174.900 0.009 0.000 1.406 157 G CA 0.531 45.638 45.100 0.011 0.000 1.048 157 G HN 0.941 nan 8.290 nan 0.000 0.548 182 K N -0.221 120.201 120.400 0.036 0.000 2.126 182 K HA 0.708 5.027 4.320 -0.001 0.000 0.245 182 K C -0.850 175.772 176.600 0.037 0.000 1.068 182 K CA -0.818 55.493 56.287 0.040 0.000 0.877 182 K CB 0.882 33.414 32.500 0.053 0.000 1.406 182 K HN 0.407 nan 8.250 nan 0.000 0.490 183 N N 0.473 119.203 118.700 0.049 0.000 2.429 183 N HA 0.170 4.910 4.740 -0.001 0.000 0.271 183 N C -0.368 175.171 175.510 0.048 0.000 1.272 183 N CA 0.422 53.498 53.050 0.042 0.000 0.921 183 N CB 0.843 39.369 38.487 0.066 0.000 1.128 183 N HN 0.732 nan 8.380 nan 0.000 0.481 184 G N 0.630 109.380 108.800 -0.084 0.000 3.021 184 G HA2 0.733 4.693 3.960 -0.001 0.000 0.290 184 G HA3 0.733 4.693 3.960 -0.001 0.000 0.290 184 G C -0.660 173.914 174.900 -0.542 0.000 1.291 184 G CA -0.615 44.284 45.100 -0.336 0.000 0.834 184 G HN 0.468 nan 8.290 nan 0.000 0.564 185 I N -3.180 116.963 120.570 -0.711 0.000 3.108 185 I HA 0.786 4.955 4.170 -0.001 0.000 0.312 185 I C -0.889 175.082 176.117 -0.245 0.000 1.095 185 I CA -1.208 59.797 61.300 -0.493 0.000 1.000 185 I CB 2.525 40.122 38.000 -0.672 0.000 1.229 185 I HN 0.149 nan 8.210 nan 0.000 0.454 186 K N 1.916 122.244 120.400 -0.120 0.000 2.340 186 K HA 0.919 5.239 4.320 -0.001 0.000 0.244 186 K C -1.135 175.494 176.600 0.049 0.000 0.973 186 K CA -0.921 55.359 56.287 -0.012 0.000 0.828 186 K CB 2.318 34.827 32.500 0.015 0.000 1.226 186 K HN 0.952 nan 8.250 nan 0.000 0.437 187 A N 1.206 124.103 122.820 0.129 0.000 2.556 187 A HA 0.696 5.016 4.320 -0.001 0.000 0.294 187 A C -1.359 176.370 177.584 0.241 0.000 1.091 187 A CA -0.851 51.310 52.037 0.207 0.000 0.704 187 A CB 1.266 20.430 19.000 0.273 0.000 1.300 187 A HN 0.928 nan 8.150 nan 0.000 0.406 188 N N -1.098 117.784 118.700 0.303 0.000 2.331 188 N HA 0.840 5.580 4.740 -0.001 0.000 0.280 188 N C -0.872 174.855 175.510 0.362 0.000 1.155 188 N CA -0.673 52.487 53.050 0.183 0.000 0.822 188 N CB 1.797 40.356 38.487 0.119 0.000 1.619 188 N HN 1.246 nan 8.380 nan 0.000 0.476 189 F N -3.180 116.735 119.950 -0.059 0.000 2.829 189 F HA 0.638 5.164 4.527 -0.001 0.000 0.319 189 F C -1.894 173.810 175.800 -0.159 0.000 1.153 189 F CA -0.915 57.060 58.000 -0.041 0.000 0.912 189 F CB 1.285 40.256 39.000 -0.047 0.000 1.292 189 F HN 0.384 nan 8.300 nan 0.000 0.447 190 T N 2.156 116.709 114.554 -0.001 0.000 2.812 190 T HA 0.627 4.977 4.350 -0.001 0.000 0.282 190 T C -0.865 173.729 174.700 -0.177 0.000 0.990 190 T CA -0.635 61.376 62.100 -0.150 0.000 0.960 190 T CB 1.723 70.534 68.868 -0.096 0.000 0.948 190 T HN 0.614 nan 8.240 nan 0.000 0.438 191 V N 4.172 123.864 119.914 -0.370 0.000 2.644 191 V HA 0.475 4.595 4.120 -0.001 0.000 0.295 191 V C 0.218 176.041 176.094 -0.453 0.000 1.053 191 V CA -0.813 61.054 62.300 -0.721 0.000 0.987 191 V CB 1.416 32.783 31.823 -0.761 0.000 1.006 191 V HN 0.720 nan 8.190 nan 0.000 0.472 192 R N 3.280 123.614 120.500 -0.277 0.000 2.275 192 R HA 0.430 4.769 4.340 -0.001 0.000 0.326 192 R C -0.882 175.260 176.300 -0.264 0.000 0.973 192 R CA -0.578 55.425 56.100 -0.161 0.000 0.854 192 R CB 0.646 30.944 30.300 -0.004 0.000 1.156 192 R HN 0.686 nan 8.270 nan 0.000 0.487 193 H N 2.051 121.082 119.070 -0.065 0.000 2.604 193 H HA 0.120 4.676 4.556 -0.001 0.000 0.306 193 H C -0.175 175.143 175.328 -0.018 0.000 1.075 193 H CA -0.432 55.578 56.048 -0.064 0.000 1.357 193 H CB 0.845 30.625 29.762 0.030 0.000 1.426 193 H HN 0.494 nan 8.280 nan 0.000 0.470 194 N N 2.273 121.029 118.700 0.094 0.000 2.452 194 N HA 0.061 4.800 4.740 -0.001 0.000 0.266 194 N C -0.188 175.376 175.510 0.090 0.000 1.209 194 N CA -0.290 52.804 53.050 0.074 0.000 0.929 194 N CB 0.987 39.507 38.487 0.055 0.000 1.063 194 N HN 0.200 nan 8.380 nan 0.000 0.472 195 V N 2.376 122.334 119.914 0.073 0.000 2.785 195 V HA 0.012 4.131 4.120 -0.001 0.000 0.300 195 V C 1.465 177.592 176.094 0.055 0.000 1.062 195 V CA -0.359 61.979 62.300 0.063 0.000 1.029 195 V CB 1.519 33.374 31.823 0.053 0.000 1.024 195 V HN 0.748 nan 8.190 nan 0.000 0.477 196 E N 2.233 122.465 120.200 0.053 0.000 2.086 196 E HA -0.290 4.059 4.350 -0.001 0.000 0.205 196 E C 1.309 177.933 176.600 0.039 0.000 1.027 196 E CA 1.999 58.428 56.400 0.048 0.000 0.830 196 E CB -0.076 29.650 29.700 0.043 0.000 0.751 196 E HN 1.009 nan 8.360 nan 0.000 0.456 197 D N -1.175 119.245 120.400 0.033 0.000 2.338 197 D HA 0.001 4.641 4.640 -0.001 0.000 0.239 197 D C 1.158 177.473 176.300 0.025 0.000 1.095 197 D CA 0.852 54.868 54.000 0.027 0.000 0.888 197 D CB 0.194 41.008 40.800 0.023 0.000 0.899 197 D HN 0.334 nan 8.370 nan 0.000 0.525 198 G N -0.345 108.472 108.800 0.029 0.000 2.217 198 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.246 198 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.246 198 G C 0.541 175.456 174.900 0.024 0.000 0.990 198 G CA 0.450 45.565 45.100 0.025 0.000 0.627 198 G HN 0.837 nan 8.290 nan 0.000 0.522 199 S N -1.012 114.704 115.700 0.027 0.000 2.652 199 S HA 0.790 5.260 4.470 -0.001 0.000 0.267 199 S C 0.151 174.771 174.600 0.034 0.000 1.201 199 S CA -0.034 58.182 58.200 0.026 0.000 0.996 199 S CB 2.254 65.469 63.200 0.025 0.000 1.054 199 S HN 1.056 nan 8.310 nan 0.000 0.561 200 V N 1.413 121.346 119.914 0.033 0.000 2.769 200 V HA 0.587 4.706 4.120 -0.001 0.000 0.312 200 V C -0.931 175.198 176.094 0.059 0.000 1.061 200 V CA -0.549 61.776 62.300 0.041 0.000 0.931 200 V CB 1.826 33.661 31.823 0.020 0.000 1.010 200 V HN 0.963 nan 8.190 nan 0.000 0.433 201 Q N 4.106 123.965 119.800 0.097 0.000 2.339 201 Q HA 0.558 4.897 4.340 -0.001 0.000 0.268 201 Q C -1.571 174.512 176.000 0.139 0.000 1.027 201 Q CA -0.149 55.739 55.803 0.142 0.000 0.759 201 Q CB 1.321 30.183 28.738 0.207 0.000 1.244 201 Q HN 0.674 nan 8.270 nan 0.000 0.464 202 L N 2.573 123.837 121.223 0.069 0.000 2.371 202 L HA 0.818 5.158 4.340 -0.001 0.000 0.272 202 L C -0.175 176.656 176.870 -0.065 0.000 1.124 202 L CA -0.742 54.087 54.840 -0.019 0.000 0.816 202 L CB 1.364 43.397 42.059 -0.043 0.000 1.129 202 L HN 0.783 nan 8.230 nan 0.000 0.448 203 A N 2.615 125.310 122.820 -0.209 0.000 2.375 203 A HA 0.482 4.801 4.320 -0.001 0.000 0.291 203 A C -1.158 176.203 177.584 -0.372 0.000 1.160 203 A CA -0.755 50.997 52.037 -0.475 0.000 0.747 203 A CB 0.597 19.252 19.000 -0.575 0.000 1.170 203 A HN 0.639 nan 8.150 nan 0.000 0.458 204 D N 1.912 122.035 120.400 -0.461 0.000 2.232 204 D HA 0.396 5.035 4.640 -0.001 0.000 0.242 204 D C -0.839 174.975 176.300 -0.809 0.000 1.093 204 D CA 0.390 54.077 54.000 -0.521 0.000 0.845 204 D CB 1.078 41.609 40.800 -0.449 0.000 1.124 204 D HN 0.572 nan 8.370 nan 0.000 0.467 205 H N 1.235 119.630 119.070 -1.125 0.000 2.481 205 H HA 0.323 4.878 4.556 -0.001 0.000 0.333 205 H C -0.846 173.874 175.328 -1.012 0.000 1.066 205 H CA -0.362 55.033 56.048 -1.089 0.000 1.209 205 H CB 0.644 29.400 29.762 -1.676 0.000 1.445 205 H HN 0.270 nan 8.280 nan 0.000 0.488 206 Y N 1.223 121.416 120.300 -0.179 0.000 2.326 206 Y HA 0.356 4.906 4.550 -0.001 0.000 0.331 206 Y C 0.099 175.995 175.900 -0.007 0.000 0.962 206 Y CA -0.768 57.288 58.100 -0.073 0.000 1.167 206 Y CB 1.470 39.889 38.460 -0.069 0.000 1.148 206 Y HN 0.506 nan 8.280 nan 0.000 0.463 207 Q N 1.651 121.558 119.800 0.177 0.000 2.342 207 Q HA 0.660 5.000 4.340 -0.001 0.000 0.267 207 Q C -1.389 174.687 176.000 0.128 0.000 1.038 207 Q CA -0.808 55.097 55.803 0.170 0.000 0.832 207 Q CB 2.071 30.948 28.738 0.231 0.000 1.323 207 Q HN 0.649 nan 8.270 nan 0.000 0.448 208 Q N 1.943 121.809 119.800 0.110 0.000 2.323 208 Q HA 0.491 4.830 4.340 -0.001 0.000 0.271 208 Q C -1.637 174.403 176.000 0.066 0.000 1.048 208 Q CA -0.858 54.980 55.803 0.059 0.000 0.792 208 Q CB 2.136 30.905 28.738 0.053 0.000 1.280 208 Q HN 0.745 nan 8.270 nan 0.000 0.441 209 N N 0.407 119.093 118.700 -0.023 0.000 2.399 209 N HA 0.607 5.347 4.740 -0.001 0.000 0.284 209 N C -1.365 174.142 175.510 -0.005 0.000 1.025 209 N CA -0.420 52.634 53.050 0.007 0.000 0.885 209 N CB 2.177 40.604 38.487 -0.100 0.000 1.339 209 N HN 0.503 nan 8.380 nan 0.000 0.487 210 T N 2.072 116.737 114.554 0.184 0.000 2.807 210 T HA 0.495 4.845 4.350 -0.001 0.000 0.279 210 T C -2.674 172.239 174.700 0.355 0.000 0.993 210 T CA -1.468 60.764 62.100 0.219 0.000 0.970 210 T CB 1.829 70.786 68.868 0.148 0.000 0.950 210 T HN 0.267 nan 8.240 nan 0.000 0.441 211 P HA 0.249 nan 4.420 nan 0.000 0.271 211 P C 0.535 177.947 177.300 0.186 0.000 1.216 211 P CA -0.283 62.987 63.100 0.284 0.000 0.776 211 P CB 1.082 32.908 31.700 0.210 0.000 0.881 212 I N 1.235 121.896 120.570 0.151 0.000 2.333 212 I HA -0.042 4.128 4.170 -0.001 0.000 0.246 212 I C 1.794 177.957 176.117 0.077 0.000 1.106 212 I CA 1.118 62.481 61.300 0.105 0.000 1.411 212 I CB -0.657 37.392 38.000 0.082 0.000 1.082 212 I HN 0.442 nan 8.210 nan 0.000 0.420 213 G N 0.194 109.034 108.800 0.067 0.000 2.508 213 G HA2 0.103 4.062 3.960 -0.001 0.000 0.278 213 G HA3 0.103 4.062 3.960 -0.001 0.000 0.278 213 G C -0.246 174.683 174.900 0.049 0.000 1.389 213 G CA -0.121 45.008 45.100 0.048 0.000 1.050 213 G HN 0.160 nan 8.290 nan 0.000 0.522 214 D N -1.041 119.381 120.400 0.036 0.000 2.503 214 D HA 0.199 4.839 4.640 -0.001 0.000 0.218 214 D C 1.279 177.594 176.300 0.025 0.000 1.183 214 D CA -0.081 53.939 54.000 0.034 0.000 0.827 214 D CB 0.435 41.252 40.800 0.028 0.000 1.034 214 D HN 0.470 nan 8.370 nan 0.000 0.510 215 G N 1.637 110.449 108.800 0.019 0.000 2.594 215 G HA2 0.321 4.281 3.960 -0.001 0.000 0.243 215 G HA3 0.321 4.281 3.960 -0.001 0.000 0.243 215 G C -2.177 172.729 174.900 0.009 0.000 1.229 215 G CA -0.676 44.429 45.100 0.009 0.000 0.843 215 G HN -0.094 nan 8.290 nan 0.000 0.578 216 P HA 0.195 nan 4.420 nan 0.000 0.264 216 P C 0.050 177.343 177.300 -0.012 0.000 1.183 216 P CA -0.022 63.078 63.100 0.000 0.000 0.763 216 P CB 0.858 32.552 31.700 -0.009 0.000 0.807 217 V N 1.057 120.973 119.914 0.004 0.000 3.046 217 V HA 0.539 4.659 4.120 -0.001 0.000 0.316 217 V C -0.464 175.639 176.094 0.015 0.000 1.104 217 V CA -1.221 61.067 62.300 -0.019 0.000 1.006 217 V CB 1.746 33.576 31.823 0.013 0.000 1.058 217 V HN 0.193 nan 8.190 nan 0.000 0.440 218 L N 2.481 123.700 121.223 -0.007 0.000 2.305 218 L HA 0.485 4.824 4.340 -0.001 0.000 0.281 218 L C -0.429 176.497 176.870 0.093 0.000 1.085 218 L CA -0.326 54.515 54.840 0.001 0.000 0.813 218 L CB 1.146 43.157 42.059 -0.079 0.000 1.157 218 L HN 0.493 nan 8.230 nan 0.000 0.436 219 L N 5.909 127.164 121.223 0.055 0.000 2.255 219 L HA 0.411 4.750 4.340 -0.001 0.000 0.289 219 L C -1.918 175.002 176.870 0.083 0.000 1.046 219 L CA -1.758 53.118 54.840 0.060 0.000 0.816 219 L CB 1.103 43.185 42.059 0.039 0.000 1.197 219 L HN 0.401 nan 8.230 nan 0.000 0.427 220 P HA 0.221 nan 4.420 nan 0.000 0.281 220 P C -0.922 176.574 177.300 0.327 0.000 1.249 220 P CA -0.601 62.702 63.100 0.338 0.000 0.810 220 P CB 1.210 33.158 31.700 0.413 0.000 1.008 221 D N 0.372 121.033 120.400 0.435 0.000 2.371 221 D HA 0.093 4.733 4.640 -0.001 0.000 0.242 221 D C 0.456 176.868 176.300 0.186 0.000 1.218 221 D CA 0.066 54.178 54.000 0.186 0.000 0.945 221 D CB 0.032 40.871 40.800 0.067 0.000 1.137 221 D HN 0.329 nan 8.370 nan 0.000 0.464 222 N N 1.200 119.974 118.700 0.124 0.000 2.412 222 N HA 0.069 4.809 4.740 -0.001 0.000 0.254 222 N C 0.022 175.639 175.510 0.179 0.000 1.232 222 N CA 0.406 53.529 53.050 0.122 0.000 0.880 222 N CB 0.354 38.900 38.487 0.100 0.000 1.076 222 N HN 0.490 nan 8.380 nan 0.000 0.458 223 H N -0.137 118.988 119.070 0.092 0.000 2.876 223 H HA 0.183 4.738 4.556 -0.001 0.000 0.284 223 H C -1.721 173.688 175.328 0.135 0.000 1.445 223 H CA -0.872 55.214 56.048 0.063 0.000 1.141 223 H CB 0.552 30.259 29.762 -0.093 0.000 1.816 223 H HN 0.582 nan 8.280 nan 0.000 0.511 224 Y N -0.000 120.277 120.300 -0.038 0.000 2.605 224 Y HA 0.722 5.271 4.550 -0.001 0.000 0.343 224 Y C -1.616 174.211 175.900 -0.122 0.000 1.036 224 Y CA -1.514 56.456 58.100 -0.217 0.000 1.065 224 Y CB 1.606 39.789 38.460 -0.463 0.000 1.288 224 Y HN 0.524 nan 8.280 nan 0.000 0.481 225 L N 2.946 124.166 121.223 -0.004 0.000 2.305 225 L HA 0.473 4.812 4.340 -0.001 0.000 0.284 225 L C -0.080 176.834 176.870 0.074 0.000 1.013 225 L CA -0.956 53.847 54.840 -0.062 0.000 0.819 225 L CB 1.881 43.941 42.059 0.001 0.000 1.227 225 L HN 0.831 nan 8.230 nan 0.000 0.417 226 S N 3.116 118.819 115.700 0.005 0.000 2.465 226 S HA 0.424 4.894 4.470 -0.001 0.000 0.279 226 S C -0.859 173.731 174.600 -0.016 0.000 1.201 226 S CA -0.235 58.021 58.200 0.094 0.000 1.053 226 S CB 0.158 63.431 63.200 0.120 0.000 0.953 226 S HN 0.333 nan 8.310 nan 0.000 0.488 227 Y N 3.197 123.488 120.300 -0.016 0.000 2.360 227 Y HA 0.462 5.011 4.550 -0.002 0.000 0.337 227 Y C 0.648 176.582 175.900 0.056 0.000 1.039 227 Y CA -0.359 57.752 58.100 0.018 0.000 1.109 227 Y CB 1.688 40.150 38.460 0.003 0.000 1.201 227 Y HN 0.616 nan 8.280 nan 0.000 0.458 228 Q N 1.895 121.830 119.800 0.226 0.000 2.347 228 Q HA 0.623 4.962 4.340 -0.001 0.000 0.271 228 Q C -1.327 174.861 176.000 0.313 0.000 1.064 228 Q CA -0.905 55.022 55.803 0.208 0.000 0.800 228 Q CB 2.732 31.521 28.738 0.085 0.000 1.304 228 Q HN 0.589 nan 8.270 nan 0.000 0.438 229 T N 1.007 115.725 114.554 0.273 0.000 2.952 229 T HA 0.472 4.822 4.350 -0.001 0.000 0.305 229 T C -1.024 173.792 174.700 0.194 0.000 1.064 229 T CA -0.470 61.770 62.100 0.233 0.000 1.008 229 T CB 1.583 70.530 68.868 0.131 0.000 1.078 229 T HN 0.264 nan 8.240 nan 0.000 0.459 230 V N 4.183 124.191 119.914 0.158 0.000 2.555 230 V HA 0.576 4.696 4.120 -0.001 0.000 0.302 230 V C -0.588 175.525 176.094 0.032 0.000 1.038 230 V CA -0.899 61.469 62.300 0.114 0.000 0.887 230 V CB 1.762 33.675 31.823 0.149 0.000 0.991 230 V HN 0.696 nan 8.190 nan 0.000 0.434 231 L N 4.618 125.818 121.223 -0.037 0.000 2.313 231 L HA 0.797 5.137 4.340 -0.001 0.000 0.283 231 L C 0.184 177.055 176.870 0.001 0.000 1.013 231 L CA -0.056 54.681 54.840 -0.172 0.000 0.816 231 L CB 1.752 43.427 42.059 -0.641 0.000 1.236 231 L HN 0.865 nan 8.230 nan 0.000 0.419 232 S N 1.997 117.791 115.700 0.156 0.000 2.840 232 S HA 0.730 5.199 4.470 -0.001 0.000 0.307 232 S C -1.052 173.685 174.600 0.228 0.000 1.180 232 S CA -1.118 57.237 58.200 0.258 0.000 0.846 232 S CB 2.483 65.769 63.200 0.142 0.000 1.233 232 S HN 0.329 nan 8.310 nan 0.000 0.548 233 K N 0.713 121.195 120.400 0.137 0.000 2.340 233 K HA 0.533 4.852 4.320 -0.001 0.000 0.244 233 K C -1.580 175.154 176.600 0.222 0.000 0.973 233 K CA -0.600 55.760 56.287 0.122 0.000 0.828 233 K CB 1.433 33.929 32.500 -0.006 0.000 1.226 233 K HN 0.753 nan 8.250 nan 0.000 0.437 234 D N 2.712 123.353 120.400 0.401 0.000 2.313 234 D HA 0.164 4.804 4.640 -0.001 0.000 0.239 234 D C -1.488 174.859 176.300 0.078 0.000 1.142 234 D CA -2.021 52.044 54.000 0.109 0.000 0.847 234 D CB 1.275 42.026 40.800 -0.082 0.000 1.082 234 D HN 0.076 nan 8.370 nan 0.000 0.480 235 P HA -0.077 nan 4.420 nan 0.000 0.225 235 P C -0.118 177.188 177.300 0.010 0.000 1.148 235 P CA 0.762 63.882 63.100 0.032 0.000 0.779 235 P CB 0.300 32.014 31.700 0.022 0.000 0.780 236 N N -0.524 118.166 118.700 -0.017 0.000 2.238 236 N HA 0.084 4.823 4.740 -0.001 0.000 0.222 236 N C -0.150 175.321 175.510 -0.065 0.000 1.133 236 N CA -0.126 52.904 53.050 -0.033 0.000 0.854 236 N CB 0.168 38.634 38.487 -0.035 0.000 1.041 236 N HN 0.068 nan 8.380 nan 0.000 0.510 237 E N 1.449 121.591 120.200 -0.096 0.000 2.114 237 E HA 0.118 4.467 4.350 -0.001 0.000 0.266 237 E C 0.690 177.253 176.600 -0.062 0.000 0.896 237 E CA -0.640 55.654 56.400 -0.175 0.000 0.750 237 E CB 0.692 30.078 29.700 -0.524 0.000 1.121 237 E HN 0.214 nan 8.360 nan 0.000 0.413 238 K N 3.633 124.015 120.400 -0.030 0.000 2.365 238 K HA 0.061 4.380 4.320 -0.001 0.000 0.199 238 K C 0.187 176.817 176.600 0.051 0.000 1.045 238 K CA 0.376 56.672 56.287 0.016 0.000 0.962 238 K CB 0.220 32.724 32.500 0.007 0.000 0.759 238 K HN 0.231 nan 8.250 nan 0.000 0.469 239 R N 1.743 122.270 120.500 0.045 0.000 2.490 239 R HA 0.055 4.394 4.340 -0.001 0.000 0.278 239 R C -0.650 175.796 176.300 0.243 0.000 1.069 239 R CA -0.603 55.561 56.100 0.108 0.000 1.080 239 R CB 0.541 30.890 30.300 0.083 0.000 1.030 239 R HN 0.117 nan 8.270 nan 0.000 0.491 240 D N 2.864 123.401 120.400 0.228 0.000 2.412 240 D HA -0.045 4.594 4.640 -0.001 0.000 0.257 240 D C -0.406 176.156 176.300 0.436 0.000 1.217 240 D CA 0.704 54.882 54.000 0.297 0.000 0.897 240 D CB 0.356 41.314 40.800 0.263 0.000 1.132 240 D HN 0.522 nan 8.370 nan 0.000 0.493 241 H N 1.737 120.854 119.070 0.078 0.000 2.942 241 H HA 0.539 5.094 4.556 -0.001 0.000 0.316 241 H C -1.484 173.386 175.328 -0.762 0.000 1.323 241 H CA -1.288 54.630 56.048 -0.216 0.000 1.144 241 H CB 0.795 30.482 29.762 -0.126 0.000 1.866 241 H HN 0.433 nan 8.280 nan 0.000 0.545 242 M N 1.918 121.021 119.600 -0.828 0.000 2.267 242 M HA 0.438 4.917 4.480 -0.001 0.000 0.289 242 M C -2.002 174.273 176.300 -0.041 0.000 1.043 242 M CA -0.808 54.152 55.300 -0.566 0.000 0.928 242 M CB 1.947 34.047 32.600 -0.834 0.000 1.613 242 M HN 0.366 nan 8.290 nan 0.000 0.450 243 V N 5.479 125.428 119.914 0.059 0.000 2.370 243 V HA 0.472 4.592 4.120 -0.001 0.000 0.279 243 V C -0.788 175.345 176.094 0.064 0.000 1.029 243 V CA -0.705 61.637 62.300 0.071 0.000 0.870 243 V CB 1.268 33.140 31.823 0.081 0.000 0.984 243 V HN 0.763 nan 8.190 nan 0.000 0.451 244 L N 6.667 127.934 121.223 0.074 0.000 2.313 244 L HA 0.716 5.056 4.340 -0.001 0.000 0.283 244 L C -0.978 175.893 176.870 0.001 0.000 1.013 244 L CA -0.354 54.522 54.840 0.060 0.000 0.816 244 L CB 1.513 43.681 42.059 0.182 0.000 1.236 244 L HN 0.599 nan 8.230 nan 0.000 0.419 245 L N 4.808 126.026 121.223 -0.009 0.000 2.333 245 L HA 0.604 4.943 4.340 -0.001 0.000 0.280 245 L C -0.895 175.933 176.870 -0.071 0.000 1.004 245 L CA 0.093 54.892 54.840 -0.069 0.000 0.820 245 L CB 1.574 43.652 42.059 0.032 0.000 1.247 245 L HN 0.724 nan 8.230 nan 0.000 0.416 246 E N 4.754 124.806 120.200 -0.246 0.000 2.234 246 E HA 0.447 4.796 4.350 -0.001 0.000 0.266 246 E C -1.658 174.699 176.600 -0.405 0.000 0.877 246 E CA -0.395 55.925 56.400 -0.134 0.000 0.758 246 E CB 1.938 31.636 29.700 -0.003 0.000 1.170 246 E HN 0.418 nan 8.360 nan 0.000 0.415 247 F N 1.702 121.615 119.950 -0.061 0.000 2.449 247 F HA 0.420 4.948 4.527 0.000 0.000 0.342 247 F C -0.407 175.260 175.800 -0.221 0.000 1.127 247 F CA -0.962 56.976 58.000 -0.104 0.000 0.975 247 F CB 1.458 40.421 39.000 -0.061 0.000 1.146 247 F HN 0.089 nan 8.300 nan 0.000 0.444 248 V N 2.353 122.179 119.914 -0.147 0.000 2.525 248 V HA 0.589 4.708 4.120 -0.001 0.000 0.299 248 V C -0.531 175.424 176.094 -0.232 0.000 1.034 248 V CA -0.600 61.474 62.300 -0.377 0.000 0.863 248 V CB 2.022 33.448 31.823 -0.661 0.000 0.999 248 V HN 0.783 nan 8.190 nan 0.000 0.423 249 T N 3.417 117.831 114.554 -0.233 0.000 2.848 249 T HA 0.727 5.077 4.350 -0.001 0.000 0.285 249 T C 0.052 174.555 174.700 -0.329 0.000 0.995 249 T CA -0.347 61.622 62.100 -0.218 0.000 0.970 249 T CB 1.865 70.649 68.868 -0.140 0.000 0.976 249 T HN 0.956 nan 8.240 nan 0.000 0.441 250 A N 2.131 124.663 122.820 -0.480 0.000 2.388 250 A HA 0.886 5.205 4.320 -0.001 0.000 0.257 250 A C 0.324 177.592 177.584 -0.527 0.000 1.095 250 A CA -0.214 51.434 52.037 -0.650 0.000 0.791 250 A CB 0.111 18.308 19.000 -1.340 0.000 1.029 250 A HN 1.250 nan 8.150 nan 0.000 0.489 251 A N 0.078 122.515 122.820 -0.638 0.000 2.534 251 A HA 0.803 5.123 4.320 -0.001 0.000 0.300 251 A C 0.661 177.835 177.584 -0.684 0.000 1.223 251 A CA -0.011 51.649 52.037 -0.627 0.000 0.666 251 A CB -0.072 18.513 19.000 -0.691 0.000 1.316 251 A HN 2.641 nan 8.150 nan 0.000 0.468 252 G N -1.348 107.226 108.800 -0.377 0.000 2.141 252 G HA2 -0.103 3.856 3.960 -0.001 0.000 0.242 252 G HA3 -0.103 3.856 3.960 -0.001 0.000 0.242 252 G C -0.195 174.744 174.900 0.065 0.000 0.982 252 G CA 0.388 45.498 45.100 0.017 0.000 0.662 252 G HN 1.113 nan 8.290 nan 0.000 0.527 253 I N 1.579 122.157 120.570 0.014 0.000 2.478 253 I HA 0.382 4.551 4.170 -0.001 0.000 0.287 253 I C 0.972 177.173 176.117 0.141 0.000 1.042 253 I CA -0.408 60.922 61.300 0.050 0.000 1.067 253 I CB 1.996 39.969 38.000 -0.045 0.000 1.233 253 I HN 0.257 nan 8.210 nan 0.000 0.431 254 T N 0.000 114.606 114.554 0.087 0.000 3.816 254 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 254 T CA 0.000 62.115 62.100 0.026 0.000 1.349 254 T CB 0.000 68.872 68.868 0.006 0.000 0.612 254 T HN 0.000 nan 8.240 nan 0.000 0.658