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 2fee_1_J DATA FIRST_RESID 2 DATA SEQUENCE VRLLESGGGL VQPGGSLKLS cAASGFDYSR YWMSWVRQAP GKGLKWIGEI DATA SEQUENCE NPVSSTINYT PSLKDKFIIS RDNAKDTLYL QISKVRSEDT ALYYcARLYY DATA SEQUENCE GYGYWYFDVW GAGTTVTVSS AKTTPPSVYP LAPGSAAAAA SMVTLGcLVK DATA SEQUENCE GYFPEPVTVT WNSGSLAAGV HTFPAVLQAA LYTLSSSVTV PSSSWPSETV DATA SEQUENCE TcNVAHPASS TKVDKKIVPR A 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.175 176.094 0.136 0.000 1.182 2 V CA 0.000 62.390 62.300 0.150 0.000 1.235 2 V CB 0.000 31.811 31.823 -0.019 0.000 1.184 3 R N 3.281 123.899 120.500 0.196 0.000 2.562 3 R HA 0.860 5.204 4.340 0.007 0.000 0.298 3 R C -1.397 175.023 176.300 0.201 0.000 0.961 3 R CA -0.876 55.317 56.100 0.155 0.000 0.881 3 R CB 2.016 32.376 30.300 0.100 0.000 1.159 3 R HN 0.767 nan 8.270 nan 0.000 0.450 4 L N 5.406 126.728 121.223 0.166 0.000 2.296 4 L HA 0.469 4.813 4.340 0.007 0.000 0.286 4 L C -0.646 176.292 176.870 0.113 0.000 1.023 4 L CA -0.814 54.114 54.840 0.147 0.000 0.812 4 L CB 1.788 43.928 42.059 0.136 0.000 1.223 4 L HN 0.416 nan 8.230 nan 0.000 0.421 5 L N 5.640 126.914 121.223 0.085 0.000 2.401 5 L HA 0.339 4.683 4.340 0.007 0.000 0.263 5 L C -0.235 176.688 176.870 0.088 0.000 1.004 5 L CA -0.378 54.511 54.840 0.082 0.000 0.881 5 L CB 1.382 43.477 42.059 0.059 0.000 1.219 5 L HN 0.679 nan 8.230 nan 0.000 0.441 6 E N 2.879 123.156 120.200 0.128 0.000 2.289 6 E HA 0.352 4.706 4.350 0.007 0.000 0.278 6 E C -0.577 176.108 176.600 0.141 0.000 1.032 6 E CA -0.267 56.242 56.400 0.183 0.000 0.854 6 E CB 1.816 31.696 29.700 0.300 0.000 1.046 6 E HN 0.537 nan 8.360 nan 0.000 0.409 7 S N 1.204 116.981 115.700 0.129 0.000 2.874 7 S HA 0.731 5.206 4.470 0.007 0.000 0.318 7 S C 0.876 175.516 174.600 0.066 0.000 1.109 7 S CA -0.133 58.115 58.200 0.080 0.000 0.878 7 S CB 1.260 64.496 63.200 0.060 0.000 1.307 7 S HN 1.103 nan 8.310 nan 0.000 0.592 8 G N -0.689 108.129 108.800 0.030 0.000 2.175 8 G HA2 -0.031 3.933 3.960 0.007 0.000 0.244 8 G HA3 -0.031 3.933 3.960 0.007 0.000 0.244 8 G C 0.690 175.565 174.900 -0.042 0.000 0.982 8 G CA 0.234 45.334 45.100 0.000 0.000 0.641 8 G HN 1.404 nan 8.290 nan 0.000 0.527 9 G N -0.677 108.100 108.800 -0.038 0.000 2.651 9 G HA2 0.751 4.716 3.960 0.007 0.000 0.260 9 G HA3 0.751 4.716 3.960 0.007 0.000 0.260 9 G C 0.762 175.637 174.900 -0.043 0.000 1.216 9 G CA 1.145 46.209 45.100 -0.061 0.000 0.913 9 G HN 1.805 nan 8.290 nan 0.000 0.535 10 G N -1.421 107.356 108.800 -0.039 0.000 2.347 10 G HA2 0.366 4.330 3.960 0.007 0.000 0.224 10 G HA3 0.366 4.330 3.960 0.007 0.000 0.224 10 G C -1.485 173.413 174.900 -0.004 0.000 1.318 10 G CA -0.253 44.833 45.100 -0.023 0.000 1.016 10 G HN 1.215 nan 8.290 nan 0.000 0.469 11 L N 1.293 122.527 121.223 0.017 0.000 2.275 11 L HA 0.759 5.103 4.340 0.007 0.000 0.288 11 L C 0.271 177.168 176.870 0.045 0.000 1.046 11 L CA -0.628 54.249 54.840 0.061 0.000 0.805 11 L CB 1.420 43.549 42.059 0.116 0.000 1.193 11 L HN 1.212 nan 8.230 nan 0.000 0.426 12 V N 2.070 122.011 119.914 0.046 0.000 2.789 12 V HA 0.575 4.699 4.120 0.007 0.000 0.311 12 V C -0.498 175.620 176.094 0.039 0.000 1.073 12 V CA -0.937 61.380 62.300 0.027 0.000 0.921 12 V CB 1.600 33.421 31.823 -0.004 0.000 1.009 12 V HN 0.816 nan 8.190 nan 0.000 0.426 13 Q N 2.679 122.494 119.800 0.024 0.000 2.392 13 Q HA 0.343 4.687 4.340 0.007 0.000 0.262 13 Q C -2.395 173.610 176.000 0.007 0.000 1.003 13 Q CA -1.454 54.359 55.803 0.017 0.000 0.888 13 Q CB 0.201 28.941 28.738 0.004 0.000 1.260 13 Q HN 0.553 nan 8.270 nan 0.000 0.435 14 P HA -0.098 nan 4.420 nan 0.000 0.269 14 P C 0.640 177.932 177.300 -0.014 0.000 1.211 14 P CA 0.897 63.996 63.100 -0.002 0.000 0.781 14 P CB 0.228 31.925 31.700 -0.004 0.000 0.877 15 G N 0.058 108.845 108.800 -0.021 0.000 2.205 15 G HA2 -0.238 3.727 3.960 0.007 0.000 0.269 15 G HA3 -0.238 3.727 3.960 0.007 0.000 0.269 15 G C 0.770 175.650 174.900 -0.034 0.000 0.977 15 G CA 0.445 45.527 45.100 -0.030 0.000 0.652 15 G HN 0.881 nan 8.290 nan 0.000 0.539 16 G N -0.613 108.169 108.800 -0.030 0.000 2.546 16 G HA2 0.775 4.739 3.960 0.007 0.000 0.239 16 G HA3 0.775 4.739 3.960 0.007 0.000 0.239 16 G C 0.291 175.163 174.900 -0.047 0.000 1.476 16 G CA 0.990 46.070 45.100 -0.033 0.000 1.064 16 G HN 1.958 nan 8.290 nan 0.000 0.561 17 S N -1.672 113.998 115.700 -0.049 0.000 2.586 17 S HA 0.590 5.064 4.470 0.007 0.000 0.277 17 S C -0.973 173.589 174.600 -0.063 0.000 1.131 17 S CA -0.478 57.684 58.200 -0.063 0.000 0.848 17 S CB 1.008 64.168 63.200 -0.068 0.000 1.091 17 S HN 1.594 nan 8.310 nan 0.000 0.453 18 L N -1.326 119.849 121.223 -0.081 0.000 2.600 18 L HA 0.808 5.153 4.340 0.007 0.000 0.257 18 L C -1.401 175.410 176.870 -0.099 0.000 1.048 18 L CA -1.069 53.720 54.840 -0.085 0.000 0.869 18 L CB 2.132 44.130 42.059 -0.100 0.000 1.482 18 L HN 0.860 nan 8.230 nan 0.000 0.408 19 K N 1.951 122.303 120.400 -0.080 0.000 2.575 19 K HA 0.565 4.889 4.320 0.007 0.000 0.236 19 K C -1.322 175.256 176.600 -0.036 0.000 0.976 19 K CA -0.525 55.730 56.287 -0.053 0.000 0.985 19 K CB 1.123 33.612 32.500 -0.019 0.000 1.198 19 K HN 0.649 nan 8.250 nan 0.000 0.464 20 L N 2.118 123.261 121.223 -0.133 0.000 2.439 20 L HA 0.249 4.594 4.340 0.007 0.000 0.269 20 L C -0.140 176.775 176.870 0.075 0.000 1.179 20 L CA -0.029 54.738 54.840 -0.122 0.000 0.828 20 L CB 1.371 43.191 42.059 -0.397 0.000 1.106 20 L HN 0.564 nan 8.230 nan 0.000 0.467 21 S N 1.130 116.944 115.700 0.190 0.000 2.614 21 S HA 0.281 4.755 4.470 0.007 0.000 0.288 21 S C -1.025 173.706 174.600 0.219 0.000 1.137 21 S CA -0.599 57.733 58.200 0.219 0.000 0.992 21 S CB 1.693 64.999 63.200 0.178 0.000 1.026 21 S HN 0.670 nan 8.310 nan 0.000 0.486 22 c N 3.906 122.610 118.600 0.173 0.000 2.273 22 c HA 0.844 5.419 4.570 0.007 0.000 0.328 22 c C 0.305 174.358 174.090 -0.062 0.000 1.275 22 c CA -0.260 56.102 56.329 0.056 0.000 1.704 22 c CB -1.092 41.361 42.510 -0.095 0.000 2.326 22 c HN 0.952 nan 8.230 nan 0.000 0.517 23 A N 4.962 127.761 122.820 -0.036 0.000 2.304 23 A HA 0.827 5.151 4.320 0.007 0.000 0.314 23 A C -0.228 177.320 177.584 -0.060 0.000 1.187 23 A CA -0.199 51.785 52.037 -0.088 0.000 0.810 23 A CB 0.843 19.808 19.000 -0.058 0.000 1.183 23 A HN 1.571 nan 8.150 nan 0.000 0.487 24 A N 2.287 125.027 122.820 -0.134 0.000 2.317 24 A HA 0.843 5.167 4.320 0.007 0.000 0.327 24 A C 0.183 177.666 177.584 -0.168 0.000 1.178 24 A CA 0.066 52.049 52.037 -0.089 0.000 0.817 24 A CB 0.742 19.716 19.000 -0.044 0.000 1.189 24 A HN 1.949 nan 8.150 nan 0.000 0.489 25 S N 0.529 116.189 115.700 -0.066 0.000 2.564 25 S HA 0.764 5.238 4.470 0.007 0.000 0.274 25 S C 0.385 175.041 174.600 0.094 0.000 1.124 25 S CA 0.025 58.194 58.200 -0.051 0.000 0.869 25 S CB 1.395 64.596 63.200 0.002 0.000 1.105 25 S HN 2.589 nan 8.310 nan 0.000 0.472 26 G N 0.345 109.195 108.800 0.084 0.000 2.157 26 G HA2 -0.003 3.962 3.960 0.007 0.000 0.239 26 G HA3 -0.003 3.962 3.960 0.007 0.000 0.239 26 G C -0.258 174.866 174.900 0.374 0.000 0.982 26 G CA 0.357 45.585 45.100 0.213 0.000 0.650 26 G HN 2.035 nan 8.290 nan 0.000 0.527 27 F N -2.053 117.916 119.950 0.032 0.000 2.770 27 F HA 0.636 5.167 4.527 0.007 0.000 0.313 27 F C -0.902 174.967 175.800 0.114 0.000 1.154 27 F CA -1.913 56.120 58.000 0.054 0.000 0.923 27 F CB 0.479 39.462 39.000 -0.028 0.000 1.301 27 F HN -0.024 nan 8.300 nan 0.000 0.449 28 D N 1.641 122.202 120.400 0.269 0.000 2.346 28 D HA 0.004 4.649 4.640 0.007 0.000 0.267 28 D C 0.649 177.104 176.300 0.258 0.000 1.320 28 D CA 0.329 54.452 54.000 0.204 0.000 0.951 28 D CB 0.059 41.001 40.800 0.237 0.000 1.079 28 D HN 0.640 nan 8.370 nan 0.000 0.509 29 Y N 3.472 123.710 120.300 -0.103 0.000 2.224 29 Y HA -0.160 4.393 4.550 0.006 0.000 0.289 29 Y C 1.144 177.120 175.900 0.126 0.000 1.146 29 Y CA 1.025 59.053 58.100 -0.121 0.000 1.182 29 Y CB 0.032 38.330 38.460 -0.270 0.000 0.983 29 Y HN 0.308 nan 8.280 nan 0.000 0.524 30 S N 0.402 116.198 115.700 0.161 0.000 2.618 30 S HA 0.089 4.564 4.470 0.007 0.000 0.254 30 S C 0.761 175.426 174.600 0.109 0.000 1.284 30 S CA 0.004 58.248 58.200 0.072 0.000 0.975 30 S CB 0.354 63.603 63.200 0.082 0.000 1.022 30 S HN 0.454 nan 8.310 nan 0.000 0.571 31 R N -1.905 118.619 120.500 0.040 0.000 3.986 31 R HA -0.216 4.128 4.340 0.007 0.000 0.379 31 R C -0.722 175.570 176.300 -0.015 0.000 0.669 31 R CA 1.996 58.098 56.100 0.004 0.000 1.661 31 R CB -1.788 28.503 30.300 -0.016 0.000 2.089 31 R HN 0.711 nan 8.270 nan 0.000 0.432 32 Y N -0.364 119.979 120.300 0.072 0.000 2.330 32 Y HA 0.283 4.837 4.550 0.007 0.000 0.336 32 Y C 0.431 176.361 175.900 0.050 0.000 1.036 32 Y CA -0.965 57.219 58.100 0.141 0.000 1.125 32 Y CB 0.825 39.378 38.460 0.156 0.000 1.194 32 Y HN -0.064 nan 8.280 nan 0.000 0.469 33 W N 4.772 126.127 121.300 0.091 0.000 2.238 33 W HA 0.329 4.993 4.660 0.007 0.000 0.321 33 W C -0.516 175.988 176.519 -0.025 0.000 1.293 33 W CA -0.576 56.745 57.345 -0.040 0.000 1.204 33 W CB 0.340 29.690 29.460 -0.183 0.000 1.167 33 W HN 0.179 nan 8.180 nan 0.000 0.553 34 M N 2.627 122.280 119.600 0.088 0.000 2.404 34 M HA 0.419 4.903 4.480 0.007 0.000 0.338 34 M C -0.157 176.164 176.300 0.035 0.000 1.150 34 M CA -0.841 54.464 55.300 0.007 0.000 1.016 34 M CB 1.636 34.191 32.600 -0.075 0.000 1.672 34 M HN 0.333 nan 8.290 nan 0.000 0.448 35 S N 0.993 116.664 115.700 -0.048 0.000 2.627 35 S HA 0.788 5.263 4.470 0.007 0.000 0.283 35 S C -2.198 172.268 174.600 -0.224 0.000 1.127 35 S CA -0.532 57.701 58.200 0.055 0.000 0.863 35 S CB 1.247 64.685 63.200 0.396 0.000 1.121 35 S HN 0.607 nan 8.310 nan 0.000 0.479 36 W N 1.625 122.948 121.300 0.039 0.000 2.619 36 W HA 0.664 5.328 4.660 0.006 0.000 0.327 36 W C -1.315 175.145 176.519 -0.100 0.000 1.027 36 W CA -0.556 56.782 57.345 -0.011 0.000 1.233 36 W CB 1.762 31.191 29.460 -0.052 0.000 1.370 36 W HN 0.363 nan 8.180 nan 0.000 0.453 37 V N 4.293 124.359 119.914 0.254 0.000 2.577 37 V HA 0.571 4.696 4.120 0.007 0.000 0.303 37 V C -0.203 176.027 176.094 0.226 0.000 1.042 37 V CA -1.231 61.169 62.300 0.166 0.000 0.872 37 V CB 1.644 33.517 31.823 0.084 0.000 0.998 37 V HN 0.588 nan 8.190 nan 0.000 0.423 38 R N 3.341 123.842 120.500 0.001 0.000 2.787 38 R HA 0.789 5.134 4.340 0.007 0.000 0.271 38 R C -0.906 175.366 176.300 -0.046 0.000 0.993 38 R CA -0.852 55.122 56.100 -0.210 0.000 0.993 38 R CB 2.247 32.076 30.300 -0.785 0.000 1.155 38 R HN 0.652 nan 8.270 nan 0.000 0.486 39 Q N 1.743 121.511 119.800 -0.052 0.000 2.347 39 Q HA 0.386 4.730 4.340 0.007 0.000 0.265 39 Q C -1.210 174.783 176.000 -0.012 0.000 1.024 39 Q CA -0.634 55.186 55.803 0.028 0.000 0.731 39 Q CB 2.039 30.857 28.738 0.133 0.000 1.245 39 Q HN 0.842 nan 8.270 nan 0.000 0.472 40 A N 5.391 128.210 122.820 -0.002 0.000 2.524 40 A HA 0.312 4.636 4.320 0.007 0.000 0.250 40 A C -2.262 175.340 177.584 0.030 0.000 1.078 40 A CA -0.814 51.233 52.037 0.016 0.000 0.761 40 A CB -0.264 18.754 19.000 0.029 0.000 1.012 40 A HN 0.508 nan 8.150 nan 0.000 0.500 41 P HA 0.151 nan 4.420 nan 0.000 0.264 41 P C 0.864 178.187 177.300 0.039 0.000 1.183 41 P CA 1.718 64.840 63.100 0.037 0.000 0.763 41 P CB 0.377 32.104 31.700 0.045 0.000 0.807 42 G N 2.127 110.948 108.800 0.036 0.000 2.306 42 G HA2 -0.268 3.697 3.960 0.007 0.000 0.274 42 G HA3 -0.268 3.697 3.960 0.007 0.000 0.274 42 G C -0.086 174.834 174.900 0.033 0.000 0.890 42 G CA 0.535 45.655 45.100 0.033 0.000 1.298 42 G HN 0.628 nan 8.290 nan 0.000 0.445 43 K N -1.160 119.259 120.400 0.033 0.000 2.756 43 K HA 0.531 4.856 4.320 0.007 0.000 0.286 43 K C 0.650 177.270 176.600 0.034 0.000 1.029 43 K CA -0.581 55.726 56.287 0.033 0.000 0.791 43 K CB 0.369 32.891 32.500 0.036 0.000 1.481 43 K HN 0.644 nan 8.250 nan 0.000 0.360 44 G N 1.344 110.167 108.800 0.038 0.000 2.398 44 G HA2 0.281 4.246 3.960 0.007 0.000 0.246 44 G HA3 0.281 4.246 3.960 0.007 0.000 0.246 44 G C -0.275 174.656 174.900 0.053 0.000 1.289 44 G CA -0.214 44.912 45.100 0.043 0.000 0.869 44 G HN 0.327 nan 8.290 nan 0.000 0.543 45 L N 2.311 123.568 121.223 0.057 0.000 2.455 45 L HA 0.265 4.609 4.340 0.007 0.000 0.272 45 L C 0.331 177.261 176.870 0.100 0.000 1.174 45 L CA 0.109 54.998 54.840 0.083 0.000 0.869 45 L CB 0.583 42.685 42.059 0.072 0.000 1.130 45 L HN 0.323 nan 8.230 nan 0.000 0.474 46 K N 2.962 123.427 120.400 0.108 0.000 2.426 46 K HA 0.269 4.594 4.320 0.007 0.000 0.251 46 K C -1.363 175.341 176.600 0.174 0.000 0.941 46 K CA -0.639 55.732 56.287 0.141 0.000 0.808 46 K CB 2.238 34.800 32.500 0.104 0.000 1.265 46 K HN 0.491 nan 8.250 nan 0.000 0.432 47 W N 4.647 125.968 121.300 0.035 0.000 2.361 47 W HA 0.248 4.911 4.660 0.006 0.000 0.309 47 W C 0.245 176.790 176.519 0.042 0.000 1.122 47 W CA -0.616 56.761 57.345 0.053 0.000 1.208 47 W CB 0.507 30.051 29.460 0.139 0.000 1.246 47 W HN 0.466 nan 8.180 nan 0.000 0.490 48 I N 4.555 124.760 120.570 -0.609 0.000 2.364 48 I HA 0.338 4.513 4.170 0.007 0.000 0.241 48 I C 1.338 176.739 176.117 -1.193 0.000 1.082 48 I CA 1.256 62.073 61.300 -0.805 0.000 1.401 48 I CB -1.634 35.937 38.000 -0.715 0.000 1.126 48 I HN 0.612 nan 8.210 nan 0.000 0.429 49 G N 0.562 108.501 108.800 -1.436 0.000 2.430 49 G HA2 0.497 4.462 3.960 0.007 0.000 0.300 49 G HA3 0.497 4.462 3.960 0.007 0.000 0.300 49 G C -1.652 173.104 174.900 -0.240 0.000 1.330 49 G CA -0.507 43.932 45.100 -1.102 0.000 0.813 49 G HN 0.271 nan 8.290 nan 0.000 0.487 50 E N -1.310 118.979 120.200 0.148 0.000 2.383 50 E HA 0.744 5.098 4.350 0.007 0.000 0.275 50 E C -1.598 175.092 176.600 0.149 0.000 0.918 50 E CA -1.035 55.548 56.400 0.304 0.000 0.764 50 E CB 3.097 33.107 29.700 0.518 0.000 1.252 50 E HN 0.605 nan 8.360 nan 0.000 0.449 51 I N 2.622 123.253 120.570 0.101 0.000 2.534 51 I HA 0.260 4.435 4.170 0.007 0.000 0.288 51 I C -1.189 174.696 176.117 -0.387 0.000 1.077 51 I CA -0.886 60.358 61.300 -0.094 0.000 1.051 51 I CB 1.626 39.618 38.000 -0.014 0.000 1.234 51 I HN 0.767 nan 8.210 nan 0.000 0.425 52 N N 7.778 125.954 118.700 -0.874 0.000 2.381 52 N HA 0.391 5.136 4.740 0.007 0.000 0.254 52 N C -2.425 172.637 175.510 -0.748 0.000 1.264 52 N CA -1.483 50.638 53.050 -1.548 0.000 0.942 52 N CB 0.050 37.318 38.487 -2.033 0.000 1.190 52 N HN 0.244 nan 8.380 nan 0.000 0.495 53 P HA -0.068 nan 4.420 nan 0.000 0.217 53 P C 0.861 178.051 177.300 -0.183 0.000 1.151 53 P CA 1.091 64.009 63.100 -0.303 0.000 0.828 53 P CB -0.013 31.563 31.700 -0.207 0.000 0.788 54 V N -4.179 115.613 119.914 -0.203 0.000 3.602 54 V HA 0.167 4.291 4.120 0.007 0.000 0.289 54 V C 0.792 176.818 176.094 -0.114 0.000 1.265 54 V CA 0.337 62.566 62.300 -0.118 0.000 1.202 54 V CB -1.696 30.069 31.823 -0.096 0.000 1.012 54 V HN 0.044 nan 8.190 nan 0.000 0.431 55 S N 0.720 116.330 115.700 -0.150 0.000 3.179 55 S HA -0.257 4.218 4.470 0.007 0.000 0.318 55 S C 1.512 176.054 174.600 -0.097 0.000 1.261 55 S CA 1.518 59.654 58.200 -0.107 0.000 1.003 55 S CB -1.718 61.466 63.200 -0.026 0.000 1.094 55 S HN 1.241 nan 8.310 nan 0.000 0.661 56 S N -1.230 114.397 115.700 -0.122 0.000 2.593 56 S HA 0.320 4.794 4.470 0.007 0.000 0.217 56 S C 0.442 174.987 174.600 -0.092 0.000 0.966 56 S CA 0.117 58.266 58.200 -0.085 0.000 0.914 56 S CB 0.413 63.571 63.200 -0.070 0.000 0.776 56 S HN 0.382 nan 8.310 nan 0.000 0.523 57 T N 2.011 116.472 114.554 -0.155 0.000 2.991 57 T HA 0.630 4.985 4.350 0.007 0.000 0.303 57 T C -1.184 173.424 174.700 -0.154 0.000 1.015 57 T CA -0.448 61.577 62.100 -0.125 0.000 1.007 57 T CB 1.299 70.119 68.868 -0.079 0.000 1.034 57 T HN 0.252 nan 8.240 nan 0.000 0.446 58 I N 3.939 124.438 120.570 -0.118 0.000 2.529 58 I HA 0.398 4.573 4.170 0.007 0.000 0.284 58 I C -0.832 175.084 176.117 -0.335 0.000 1.088 58 I CA -0.844 60.334 61.300 -0.204 0.000 1.062 58 I CB 1.738 39.627 38.000 -0.186 0.000 1.218 58 I HN 0.394 nan 8.210 nan 0.000 0.442 59 N N 5.761 124.297 118.700 -0.274 0.000 2.321 59 N HA 0.523 5.267 4.740 0.007 0.000 0.299 59 N C -1.229 174.106 175.510 -0.292 0.000 1.048 59 N CA -0.523 52.421 53.050 -0.177 0.000 0.836 59 N CB 2.193 40.785 38.487 0.176 0.000 1.269 59 N HN 0.390 nan 8.380 nan 0.000 0.486 60 Y N -0.596 119.793 120.300 0.148 0.000 2.618 60 Y HA 0.367 4.918 4.550 0.003 0.000 0.326 60 Y C 1.457 177.420 175.900 0.106 0.000 1.168 60 Y CA -0.864 57.223 58.100 -0.022 0.000 1.269 60 Y CB 0.848 39.369 38.460 0.101 0.000 1.388 60 Y HN 0.280 nan 8.280 nan 0.000 0.528 61 T N 0.897 115.569 114.554 0.196 0.000 2.816 61 T HA 0.260 4.614 4.350 0.007 0.000 0.282 61 T C -2.528 172.373 174.700 0.334 0.000 0.993 61 T CA -2.015 60.320 62.100 0.392 0.000 0.994 61 T CB 0.286 69.324 68.868 0.283 0.000 1.025 61 T HN 0.256 nan 8.240 nan 0.000 0.529 62 P HA 0.200 nan 4.420 nan 0.000 0.245 62 P C -1.144 176.270 177.300 0.191 0.000 1.347 62 P CA 0.435 63.660 63.100 0.207 0.000 1.314 62 P CB -0.272 31.530 31.700 0.170 0.000 1.679 63 S N 1.631 117.447 115.700 0.194 0.000 2.540 63 S HA 0.469 4.943 4.470 0.007 0.000 0.275 63 S C -0.358 174.274 174.600 0.053 0.000 1.123 63 S CA -0.744 57.552 58.200 0.160 0.000 0.907 63 S CB 0.676 64.085 63.200 0.347 0.000 1.081 63 S HN 0.102 nan 8.310 nan 0.000 0.476 64 L N 3.845 125.049 121.223 -0.032 0.000 2.516 64 L HA 0.139 4.483 4.340 0.007 0.000 0.288 64 L C 1.593 178.401 176.870 -0.104 0.000 1.246 64 L CA -0.105 54.697 54.840 -0.063 0.000 0.844 64 L CB 0.073 42.081 42.059 -0.085 0.000 1.106 64 L HN 0.752 nan 8.230 nan 0.000 0.509 65 K N 1.073 121.434 120.400 -0.065 0.000 2.008 65 K HA -0.272 4.053 4.320 0.007 0.000 0.233 65 K C 0.817 177.348 176.600 -0.116 0.000 0.945 65 K CA 2.495 58.746 56.287 -0.059 0.000 1.024 65 K CB -0.232 32.244 32.500 -0.040 0.000 0.687 65 K HN 0.652 nan 8.250 nan 0.000 0.545 66 D N -0.492 119.824 120.400 -0.141 0.000 2.395 66 D HA 0.039 4.684 4.640 0.007 0.000 0.226 66 D C 0.968 177.104 176.300 -0.273 0.000 1.146 66 D CA 0.107 54.003 54.000 -0.173 0.000 0.830 66 D CB 0.401 41.135 40.800 -0.110 0.000 0.958 66 D HN 0.083 nan 8.370 nan 0.000 0.501 67 K N 0.057 120.219 120.400 -0.396 0.000 2.020 67 K HA -0.083 4.242 4.320 0.007 0.000 0.212 67 K C -0.130 175.985 176.600 -0.809 0.000 1.050 67 K CA 1.184 57.070 56.287 -0.668 0.000 0.929 67 K CB -0.080 31.858 32.500 -0.936 0.000 0.714 67 K HN 0.075 nan 8.250 nan 0.000 0.443 68 F N -0.741 118.995 119.950 -0.358 0.000 2.522 68 F HA 0.492 5.023 4.527 0.006 0.000 0.324 68 F C -0.395 175.087 175.800 -0.529 0.000 1.077 68 F CA -1.165 56.583 58.000 -0.419 0.000 0.944 68 F CB 1.518 40.247 39.000 -0.451 0.000 1.175 68 F HN -0.297 nan 8.300 nan 0.000 0.468 69 I N 4.134 124.690 120.570 -0.023 0.000 2.560 69 I HA 0.276 4.450 4.170 0.007 0.000 0.278 69 I C -0.757 175.488 176.117 0.213 0.000 1.089 69 I CA -0.040 61.310 61.300 0.082 0.000 1.086 69 I CB 0.907 38.926 38.000 0.031 0.000 1.202 69 I HN 0.408 nan 8.210 nan 0.000 0.471 70 I N 4.623 125.453 120.570 0.434 0.000 2.472 70 I HA 0.614 4.788 4.170 0.007 0.000 0.290 70 I C 0.475 176.771 176.117 0.298 0.000 1.016 70 I CA -0.084 61.442 61.300 0.377 0.000 1.348 70 I CB 1.429 39.687 38.000 0.430 0.000 1.417 70 I HN 0.626 nan 8.210 nan 0.000 0.521 71 S N 5.264 121.156 115.700 0.320 0.000 2.636 71 S HA 0.805 5.279 4.470 0.007 0.000 0.266 71 S C -0.990 173.837 174.600 0.377 0.000 1.147 71 S CA -1.146 57.220 58.200 0.276 0.000 0.815 71 S CB 2.565 65.895 63.200 0.216 0.000 1.119 71 S HN 0.890 nan 8.310 nan 0.000 0.470 72 R N -0.240 120.454 120.500 0.324 0.000 2.734 72 R HA 0.779 5.123 4.340 0.007 0.000 0.271 72 R C -2.369 174.101 176.300 0.283 0.000 1.021 72 R CA -0.769 55.518 56.100 0.311 0.000 0.893 72 R CB 1.141 31.605 30.300 0.273 0.000 1.244 72 R HN 0.605 nan 8.270 nan 0.000 0.464 73 D N 0.219 120.755 120.400 0.226 0.000 2.358 73 D HA 0.294 4.938 4.640 0.007 0.000 0.253 73 D C -0.421 175.892 176.300 0.023 0.000 1.288 73 D CA -0.616 53.476 54.000 0.153 0.000 0.950 73 D CB 1.113 42.041 40.800 0.213 0.000 1.197 73 D HN 0.574 nan 8.370 nan 0.000 0.550 74 N N 2.268 121.012 118.700 0.073 0.000 2.272 74 N HA -0.124 4.621 4.740 0.007 0.000 0.185 74 N C 1.653 177.147 175.510 -0.027 0.000 1.014 74 N CA 1.126 54.214 53.050 0.063 0.000 0.870 74 N CB -0.038 38.545 38.487 0.160 0.000 0.975 74 N HN 0.548 nan 8.380 nan 0.000 0.433 75 A N 0.873 123.688 122.820 -0.009 0.000 1.898 75 A HA -0.072 4.252 4.320 0.007 0.000 0.216 75 A C 1.949 179.503 177.584 -0.050 0.000 1.181 75 A CA 1.284 53.310 52.037 -0.017 0.000 0.620 75 A CB -0.190 18.812 19.000 0.003 0.000 0.819 75 A HN 0.203 nan 8.150 nan 0.000 0.442 76 K N -0.730 119.633 120.400 -0.060 0.000 2.404 76 K HA 0.105 4.430 4.320 0.007 0.000 0.194 76 K C -0.753 175.728 176.600 -0.199 0.000 1.023 76 K CA 0.321 56.560 56.287 -0.080 0.000 1.094 76 K CB 0.160 32.658 32.500 -0.004 0.000 0.841 76 K HN 0.366 nan 8.250 nan 0.000 0.523 77 D N 1.103 121.305 120.400 -0.331 0.000 2.737 77 D HA -0.151 4.494 4.640 0.007 0.000 0.238 77 D C -1.075 174.720 176.300 -0.841 0.000 1.157 77 D CA 1.133 54.711 54.000 -0.703 0.000 0.694 77 D CB -0.686 39.834 40.800 -0.467 0.000 1.021 77 D HN 0.064 nan 8.370 nan 0.000 0.420 78 T N -0.142 113.946 114.554 -0.777 0.000 2.894 78 T HA 0.627 4.982 4.350 0.007 0.000 0.309 78 T C -1.320 173.076 174.700 -0.508 0.000 1.208 78 T CA -0.739 61.017 62.100 -0.574 0.000 1.016 78 T CB 1.798 70.416 68.868 -0.416 0.000 1.192 78 T HN 0.165 nan 8.240 nan 0.000 0.491 79 L N 2.960 123.931 121.223 -0.419 0.000 2.356 79 L HA 0.764 5.108 4.340 0.007 0.000 0.277 79 L C -1.833 174.948 176.870 -0.148 0.000 0.996 79 L CA -0.400 54.349 54.840 -0.152 0.000 0.822 79 L CB 0.895 43.006 42.059 0.087 0.000 1.256 79 L HN 0.657 nan 8.230 nan 0.000 0.413 80 Y N 4.797 125.334 120.300 0.394 0.000 2.496 80 Y HA 0.759 5.314 4.550 0.007 0.000 0.331 80 Y C -0.609 175.437 175.900 0.243 0.000 1.140 80 Y CA -0.892 57.387 58.100 0.298 0.000 1.166 80 Y CB 1.869 40.411 38.460 0.136 0.000 1.249 80 Y HN 0.607 nan 8.280 nan 0.000 0.479 81 L N 1.715 122.935 121.223 -0.004 0.000 2.470 81 L HA 0.482 4.827 4.340 0.007 0.000 0.268 81 L C -1.477 175.271 176.870 -0.203 0.000 0.964 81 L CA -0.685 53.955 54.840 -0.334 0.000 0.839 81 L CB 2.208 43.497 42.059 -1.283 0.000 1.276 81 L HN 0.683 nan 8.230 nan 0.000 0.403 82 Q N 4.714 124.466 119.800 -0.079 0.000 2.325 82 Q HA 0.629 4.973 4.340 0.007 0.000 0.262 82 Q C -1.158 174.811 176.000 -0.052 0.000 0.968 82 Q CA -0.393 55.368 55.803 -0.070 0.000 0.877 82 Q CB 1.778 30.491 28.738 -0.042 0.000 1.253 82 Q HN 0.660 nan 8.270 nan 0.000 0.448 83 I N 1.652 122.175 120.570 -0.078 0.000 2.336 83 I HA 0.317 4.491 4.170 0.007 0.000 0.292 83 I C -0.084 175.959 176.117 -0.124 0.000 0.991 83 I CA -0.209 61.042 61.300 -0.080 0.000 1.227 83 I CB 1.713 39.696 38.000 -0.028 0.000 1.366 83 I HN 0.436 nan 8.210 nan 0.000 0.466 84 S N 4.863 120.460 115.700 -0.173 0.000 2.621 84 S HA 0.412 4.887 4.470 0.007 0.000 0.302 84 S C -0.569 173.944 174.600 -0.145 0.000 1.093 84 S CA -1.003 57.113 58.200 -0.141 0.000 1.017 84 S CB 1.380 64.495 63.200 -0.141 0.000 1.077 84 S HN 0.530 nan 8.310 nan 0.000 0.517 85 K N 0.668 121.005 120.400 -0.105 0.000 4.116 85 K HA -0.135 4.189 4.320 0.007 0.000 0.277 85 K C -0.393 176.157 176.600 -0.083 0.000 0.835 85 K CA 0.153 56.389 56.287 -0.086 0.000 0.740 85 K CB -2.524 29.924 32.500 -0.088 0.000 1.714 85 K HN 0.450 nan 8.250 nan 0.000 0.433 86 V N 1.400 121.276 119.914 -0.062 0.000 2.843 86 V HA 0.204 4.328 4.120 0.007 0.000 0.305 86 V C 1.300 177.382 176.094 -0.019 0.000 1.065 86 V CA 0.061 62.339 62.300 -0.038 0.000 1.116 86 V CB 0.586 32.396 31.823 -0.022 0.000 0.968 86 V HN 0.711 nan 8.190 nan 0.000 0.487 87 R N 1.760 122.260 120.500 0.001 0.000 2.846 87 R HA 0.491 4.836 4.340 0.007 0.000 0.263 87 R C 1.106 177.428 176.300 0.036 0.000 1.080 87 R CA -0.054 56.053 56.100 0.011 0.000 0.961 87 R CB 1.239 31.538 30.300 -0.001 0.000 1.231 87 R HN 0.578 nan 8.270 nan 0.000 0.465 88 S N -0.113 115.610 115.700 0.038 0.000 2.419 88 S HA -0.171 4.304 4.470 0.007 0.000 0.233 88 S C 1.144 175.783 174.600 0.065 0.000 1.016 88 S CA 1.442 59.674 58.200 0.054 0.000 0.974 88 S CB -0.317 62.910 63.200 0.045 0.000 0.786 88 S HN 0.668 nan 8.310 nan 0.000 0.492 89 E N 2.146 122.381 120.200 0.058 0.000 2.108 89 E HA -0.161 4.193 4.350 0.007 0.000 0.203 89 E C 1.359 178.015 176.600 0.093 0.000 1.022 89 E CA 1.779 58.219 56.400 0.067 0.000 0.823 89 E CB -0.462 29.274 29.700 0.060 0.000 0.744 89 E HN 0.651 nan 8.360 nan 0.000 0.456 90 D N -0.174 120.294 120.400 0.115 0.000 2.363 90 D HA -0.024 4.621 4.640 0.007 0.000 0.226 90 D C -0.161 176.269 176.300 0.218 0.000 1.020 90 D CA 0.404 54.517 54.000 0.188 0.000 0.892 90 D CB -0.247 40.671 40.800 0.197 0.000 0.900 90 D HN 0.043 nan 8.370 nan 0.000 0.531 91 T N 1.468 116.111 114.554 0.148 0.000 2.751 91 T HA 0.470 4.824 4.350 0.007 0.000 0.290 91 T C 0.229 175.009 174.700 0.133 0.000 0.919 91 T CA -0.080 62.108 62.100 0.146 0.000 1.136 91 T CB 0.665 69.601 68.868 0.114 0.000 0.875 91 T HN 0.158 nan 8.240 nan 0.000 0.532 92 A N 3.358 126.284 122.820 0.176 0.000 2.567 92 A HA 0.594 4.918 4.320 0.007 0.000 0.291 92 A C -1.642 176.015 177.584 0.121 0.000 1.048 92 A CA -0.915 51.170 52.037 0.080 0.000 0.661 92 A CB 0.812 19.762 19.000 -0.084 0.000 1.288 92 A HN 0.617 nan 8.150 nan 0.000 0.424 93 L N 1.243 122.457 121.223 -0.015 0.000 2.313 93 L HA 0.570 4.915 4.340 0.007 0.000 0.282 93 L C -1.307 175.453 176.870 -0.183 0.000 1.092 93 L CA 0.108 54.892 54.840 -0.092 0.000 0.831 93 L CB -0.472 41.460 42.059 -0.213 0.000 1.159 93 L HN 0.513 nan 8.230 nan 0.000 0.442 94 Y N 5.635 125.838 120.300 -0.162 0.000 2.369 94 Y HA 0.423 4.976 4.550 0.006 0.000 0.337 94 Y C -0.807 175.159 175.900 0.109 0.000 0.961 94 Y CA -0.347 57.775 58.100 0.037 0.000 1.186 94 Y CB 0.775 39.291 38.460 0.095 0.000 1.139 94 Y HN 0.486 nan 8.280 nan 0.000 0.494 95 Y N 2.016 122.570 120.300 0.423 0.000 2.360 95 Y HA 0.485 5.039 4.550 0.007 0.000 0.337 95 Y C 0.354 176.389 175.900 0.226 0.000 1.039 95 Y CA -1.499 56.821 58.100 0.366 0.000 1.109 95 Y CB 0.925 39.651 38.460 0.444 0.000 1.201 95 Y HN 0.589 nan 8.280 nan 0.000 0.458 96 c N 0.899 119.540 118.600 0.068 0.000 2.401 96 c HA 0.982 5.556 4.570 0.007 0.000 0.365 96 c C 0.180 174.150 174.090 -0.201 0.000 1.250 96 c CA -0.674 55.367 56.329 -0.481 0.000 2.131 96 c CB -0.188 41.734 42.510 -0.980 0.000 2.445 96 c HN 1.002 nan 8.230 nan 0.000 0.550 97 A N 3.348 126.005 122.820 -0.272 0.000 2.539 97 A HA 0.860 5.185 4.320 0.007 0.000 0.296 97 A C -0.374 177.138 177.584 -0.119 0.000 1.073 97 A CA -0.788 51.099 52.037 -0.250 0.000 0.700 97 A CB 1.148 19.774 19.000 -0.622 0.000 1.296 97 A HN 1.129 nan 8.150 nan 0.000 0.405 98 R N 2.174 122.624 120.500 -0.083 0.000 2.404 98 R HA 0.615 4.959 4.340 0.007 0.000 0.291 98 R C -1.511 174.855 176.300 0.110 0.000 1.025 98 R CA -0.368 55.736 56.100 0.008 0.000 0.991 98 R CB 0.458 30.668 30.300 -0.149 0.000 1.053 98 R HN 0.614 nan 8.270 nan 0.000 0.479 99 L N 4.005 125.371 121.223 0.240 0.000 2.292 99 L HA 0.455 4.799 4.340 0.007 0.000 0.284 99 L C -0.542 176.578 176.870 0.416 0.000 1.065 99 L CA -0.565 54.429 54.840 0.256 0.000 0.806 99 L CB 0.798 42.957 42.059 0.168 0.000 1.175 99 L HN 0.698 nan 8.230 nan 0.000 0.431 100 Y N 2.316 122.565 120.300 -0.086 0.000 3.071 100 Y HA 0.601 5.156 4.550 0.009 0.000 0.301 100 Y C -0.987 174.045 175.900 -1.446 0.000 1.657 100 Y CA -0.577 57.111 58.100 -0.687 0.000 1.078 100 Y CB 2.120 40.257 38.460 -0.537 0.000 1.465 100 Y HN 0.477 nan 8.280 nan 0.000 0.496 101 Y N -2.105 117.459 120.300 -1.226 0.000 2.779 101 Y HA 0.669 5.223 4.550 0.008 0.000 0.340 101 Y C -0.265 175.458 175.900 -0.295 0.000 1.252 101 Y CA -0.619 56.855 58.100 -1.043 0.000 1.072 101 Y CB 0.862 38.510 38.460 -1.353 0.000 1.343 101 Y HN 0.571 nan 8.280 nan 0.000 0.450 102 G N -0.440 108.340 108.800 -0.035 0.000 2.472 102 G HA2 0.052 4.016 3.960 0.007 0.000 0.199 102 G HA3 0.052 4.016 3.960 0.007 0.000 0.199 102 G C 0.143 175.105 174.900 0.104 0.000 1.547 102 G CA 0.040 45.104 45.100 -0.060 0.000 0.701 102 G HN 0.568 nan 8.290 nan 0.000 0.623 103 Y N 1.252 121.614 120.300 0.104 0.000 2.509 103 Y HA 0.271 4.825 4.550 0.007 0.000 0.293 103 Y C 2.265 178.138 175.900 -0.046 0.000 1.133 103 Y CA 0.394 58.531 58.100 0.062 0.000 1.283 103 Y CB 0.133 38.656 38.460 0.104 0.000 1.001 103 Y HN 0.473 nan 8.280 nan 0.000 0.555 104 G N -2.267 106.568 108.800 0.058 0.000 2.227 104 G HA2 -0.211 3.753 3.960 0.007 0.000 0.168 104 G HA3 -0.211 3.753 3.960 0.007 0.000 0.168 104 G C -0.465 174.144 174.900 -0.486 0.000 1.006 104 G CA -0.714 44.148 45.100 -0.397 0.000 0.684 104 G HN 0.244 nan 8.290 nan 0.000 0.489 105 Y N 0.235 120.518 120.300 -0.028 0.000 2.383 105 Y HA 0.566 5.120 4.550 0.007 0.000 0.344 105 Y C 0.639 176.551 175.900 0.020 0.000 0.986 105 Y CA -1.108 57.014 58.100 0.037 0.000 1.175 105 Y CB 0.482 38.978 38.460 0.061 0.000 1.152 105 Y HN 0.194 nan 8.280 nan 0.000 0.511 106 W N 4.216 125.453 121.300 -0.105 0.000 2.150 106 W HA 0.268 4.934 4.660 0.011 0.000 0.341 106 W C -0.307 176.104 176.519 -0.180 0.000 1.276 106 W CA -0.420 56.773 57.345 -0.254 0.000 1.238 106 W CB 0.125 29.313 29.460 -0.453 0.000 1.128 106 W HN 0.453 nan 8.180 nan 0.000 0.581 107 Y N -0.804 119.526 120.300 0.050 0.000 2.662 107 Y HA 0.724 5.279 4.550 0.008 0.000 0.335 107 Y C -1.210 174.584 175.900 -0.177 0.000 1.066 107 Y CA -3.376 54.718 58.100 -0.011 0.000 1.116 107 Y CB 0.310 38.819 38.460 0.081 0.000 1.308 107 Y HN 0.198 nan 8.280 nan 0.000 0.502 108 F N 1.863 122.051 119.950 0.395 0.000 2.335 108 F HA 0.256 4.787 4.527 0.007 0.000 0.365 108 F C 0.986 176.925 175.800 0.233 0.000 1.122 108 F CA -0.382 57.676 58.000 0.098 0.000 1.151 108 F CB 0.733 39.572 39.000 -0.269 0.000 1.282 108 F HN 0.718 nan 8.300 nan 0.000 0.513 109 D N 2.297 122.919 120.400 0.370 0.000 2.083 109 D HA -0.081 4.564 4.640 0.007 0.000 0.199 109 D C -0.065 176.353 176.300 0.198 0.000 0.980 109 D CA 1.527 55.763 54.000 0.393 0.000 0.851 109 D CB 0.327 41.332 40.800 0.341 0.000 0.997 109 D HN 0.113 nan 8.370 nan 0.000 0.449 110 V N 0.551 120.502 119.914 0.062 0.000 2.531 110 V HA 0.354 4.478 4.120 0.007 0.000 0.301 110 V C -1.036 175.109 176.094 0.085 0.000 1.034 110 V CA -0.862 61.490 62.300 0.086 0.000 0.865 110 V CB 1.471 33.248 31.823 -0.076 0.000 0.995 110 V HN 0.185 nan 8.190 nan 0.000 0.424 111 W N 2.224 123.519 121.300 -0.007 0.000 2.512 111 W HA 0.743 5.409 4.660 0.009 0.000 0.335 111 W C 0.843 177.386 176.519 0.039 0.000 1.088 111 W CA -0.603 56.739 57.345 -0.004 0.000 1.236 111 W CB 0.839 30.223 29.460 -0.127 0.000 1.307 111 W HN 0.760 nan 8.180 nan 0.000 0.567 112 G N 0.373 109.373 108.800 0.333 0.000 2.651 112 G HA2 0.407 4.371 3.960 0.007 0.000 0.260 112 G HA3 0.407 4.371 3.960 0.007 0.000 0.260 112 G C 0.781 175.927 174.900 0.411 0.000 1.216 112 G CA -0.078 45.200 45.100 0.296 0.000 0.913 112 G HN 0.694 nan 8.290 nan 0.000 0.535 113 A N -0.819 122.179 122.820 0.297 0.000 1.898 113 A HA 0.501 4.826 4.320 0.007 0.000 0.216 113 A C 1.525 179.292 177.584 0.306 0.000 1.181 113 A CA 1.953 54.157 52.037 0.278 0.000 0.620 113 A CB -0.821 18.272 19.000 0.155 0.000 0.819 113 A HN 2.539 nan 8.150 nan 0.000 0.442 114 G N -2.836 106.077 108.800 0.188 0.000 2.406 114 G HA2 0.431 4.395 3.960 0.007 0.000 0.680 114 G HA3 0.431 4.395 3.960 0.007 0.000 0.680 114 G C -0.524 174.383 174.900 0.012 0.000 1.338 114 G CA -0.325 44.730 45.100 -0.077 0.000 0.941 114 G HN 1.283 nan 8.290 nan 0.000 0.633 115 T N -1.419 113.152 114.554 0.029 0.000 2.912 115 T HA 0.754 5.109 4.350 0.007 0.000 0.299 115 T C -0.202 174.524 174.700 0.043 0.000 1.052 115 T CA -0.370 61.752 62.100 0.036 0.000 0.996 115 T CB 2.043 70.941 68.868 0.051 0.000 1.070 115 T HN 0.939 nan 8.240 nan 0.000 0.465 116 T N 1.994 116.560 114.554 0.019 0.000 2.806 116 T HA 0.549 4.903 4.350 0.007 0.000 0.290 116 T C -0.138 174.580 174.700 0.030 0.000 0.966 116 T CA -0.616 61.509 62.100 0.042 0.000 1.060 116 T CB 1.096 69.968 68.868 0.007 0.000 0.927 116 T HN 0.575 nan 8.240 nan 0.000 0.485 117 V N 4.210 124.170 119.914 0.076 0.000 2.384 117 V HA 0.416 4.541 4.120 0.007 0.000 0.287 117 V C 0.143 176.283 176.094 0.076 0.000 1.020 117 V CA -0.723 61.592 62.300 0.025 0.000 0.850 117 V CB 1.599 33.381 31.823 -0.068 0.000 0.987 117 V HN 1.053 nan 8.190 nan 0.000 0.436 118 T N 4.199 118.785 114.554 0.052 0.000 2.779 118 T HA 0.549 4.903 4.350 0.007 0.000 0.280 118 T C -0.336 174.425 174.700 0.102 0.000 0.987 118 T CA -0.513 61.636 62.100 0.082 0.000 0.966 118 T CB 1.628 70.527 68.868 0.052 0.000 0.933 118 T HN 0.266 nan 8.240 nan 0.000 0.442 119 V N 3.124 123.106 119.914 0.114 0.000 2.293 119 V HA 0.669 4.793 4.120 0.007 0.000 0.275 119 V C 0.011 176.171 176.094 0.110 0.000 1.021 119 V CA -0.323 62.033 62.300 0.093 0.000 0.815 119 V CB 0.812 32.677 31.823 0.070 0.000 1.025 119 V HN 0.977 nan 8.190 nan 0.000 0.448 120 S N 2.006 117.779 115.700 0.121 0.000 2.543 120 S HA 0.331 4.806 4.470 0.007 0.000 0.273 120 S C 0.862 175.485 174.600 0.038 0.000 1.152 120 S CA 0.083 58.347 58.200 0.107 0.000 0.910 120 S CB 2.153 65.509 63.200 0.261 0.000 1.105 120 S HN 0.858 nan 8.310 nan 0.000 0.465 121 S N 2.784 118.464 115.700 -0.033 0.000 2.436 121 S HA 0.253 4.727 4.470 0.007 0.000 0.228 121 S C 1.076 175.600 174.600 -0.126 0.000 1.014 121 S CA 0.428 58.593 58.200 -0.059 0.000 0.950 121 S CB -0.532 62.633 63.200 -0.058 0.000 0.784 121 S HN 1.271 nan 8.310 nan 0.000 0.504 122 A N 1.780 124.444 122.820 -0.260 0.000 2.616 122 A HA 0.187 4.511 4.320 0.007 0.000 0.234 122 A C 0.232 177.620 177.584 -0.326 0.000 1.024 122 A CA 0.284 52.024 52.037 -0.495 0.000 0.758 122 A CB -0.203 18.075 19.000 -1.203 0.000 0.939 122 A HN 0.470 nan 8.150 nan 0.000 0.510 123 K N 1.519 121.778 120.400 -0.235 0.000 2.172 123 K HA 0.397 4.722 4.320 0.007 0.000 0.276 123 K C 0.304 176.956 176.600 0.087 0.000 1.013 123 K CA 0.013 56.273 56.287 -0.044 0.000 0.913 123 K CB 1.015 33.496 32.500 -0.031 0.000 1.055 123 K HN 0.718 nan 8.250 nan 0.000 0.461 124 T N 2.302 116.986 114.554 0.217 0.000 2.939 124 T HA 0.039 4.394 4.350 0.007 0.000 0.312 124 T C -0.249 174.591 174.700 0.234 0.000 1.064 124 T CA 0.425 62.708 62.100 0.305 0.000 1.136 124 T CB 0.101 69.100 68.868 0.218 0.000 1.035 124 T HN 0.523 nan 8.240 nan 0.000 0.538 125 T N 5.200 119.935 114.554 0.302 0.000 3.578 125 T HA 0.356 4.710 4.350 0.007 0.000 0.343 125 T C -2.739 172.072 174.700 0.185 0.000 1.126 125 T CA -0.914 61.303 62.100 0.195 0.000 1.092 125 T CB 1.948 70.903 68.868 0.144 0.000 1.160 125 T HN 0.294 nan 8.240 nan 0.000 0.469 126 P HA 0.324 nan 4.420 nan 0.000 0.271 126 P C -2.769 174.515 177.300 -0.027 0.000 1.233 126 P CA -1.351 61.798 63.100 0.081 0.000 0.789 126 P CB -0.245 31.504 31.700 0.081 0.000 0.951 127 P HA 0.233 nan 4.420 nan 0.000 0.285 127 P C -0.745 176.459 177.300 -0.160 0.000 1.269 127 P CA -0.524 62.499 63.100 -0.129 0.000 0.844 127 P CB 1.044 32.555 31.700 -0.314 0.000 1.094 128 S N 0.363 115.926 115.700 -0.229 0.000 2.451 128 S HA 0.396 4.871 4.470 0.007 0.000 0.301 128 S C -0.226 173.970 174.600 -0.673 0.000 1.116 128 S CA -0.559 57.384 58.200 -0.428 0.000 1.093 128 S CB 0.514 63.436 63.200 -0.463 0.000 1.017 128 S HN 0.176 nan 8.310 nan 0.000 0.482 129 V N 5.209 124.809 119.914 -0.522 0.000 2.333 129 V HA 0.407 4.532 4.120 0.007 0.000 0.274 129 V C -1.316 174.630 176.094 -0.247 0.000 1.028 129 V CA -0.701 61.368 62.300 -0.386 0.000 0.851 129 V CB -0.118 31.573 31.823 -0.219 0.000 1.000 129 V HN 0.718 nan 8.190 nan 0.000 0.456 130 Y N 6.386 126.680 120.300 -0.009 0.000 2.335 130 Y HA 0.560 5.115 4.550 0.007 0.000 0.338 130 Y C -2.100 173.812 175.900 0.019 0.000 0.977 130 Y CA -3.642 54.465 58.100 0.010 0.000 1.114 130 Y CB 1.621 40.093 38.460 0.020 0.000 1.182 130 Y HN 0.426 nan 8.280 nan 0.000 0.463 131 P HA 0.239 nan 4.420 nan 0.000 0.274 131 P C -0.520 176.865 177.300 0.141 0.000 1.237 131 P CA -0.199 62.986 63.100 0.142 0.000 0.793 131 P CB 1.572 33.353 31.700 0.135 0.000 0.977 132 L N 0.535 121.835 121.223 0.129 0.000 2.678 132 L HA 0.387 4.731 4.340 0.007 0.000 0.250 132 L C 0.587 177.496 176.870 0.065 0.000 1.455 132 L CA -0.724 54.177 54.840 0.101 0.000 0.823 132 L CB 0.548 42.671 42.059 0.106 0.000 1.107 132 L HN 0.329 nan 8.230 nan 0.000 0.514 133 A N 1.233 124.114 122.820 0.102 0.000 2.498 133 A HA 0.527 4.851 4.320 0.007 0.000 0.239 133 A C -2.208 175.474 177.584 0.163 0.000 1.068 133 A CA -0.621 51.514 52.037 0.164 0.000 0.766 133 A CB -0.365 18.834 19.000 0.332 0.000 1.003 133 A HN 0.227 nan 8.150 nan 0.000 0.497 134 P HA 0.357 nan 4.420 nan 0.000 0.275 134 P C 0.456 177.853 177.300 0.162 0.000 1.228 134 P CA 0.068 63.264 63.100 0.161 0.000 0.786 134 P CB 0.781 32.586 31.700 0.175 0.000 0.927 135 G N 0.427 109.288 108.800 0.102 0.000 2.572 135 G HA2 0.126 4.090 3.960 0.007 0.000 0.261 135 G HA3 0.126 4.090 3.960 0.007 0.000 0.261 135 G C 0.515 175.452 174.900 0.062 0.000 1.197 135 G CA -0.476 44.670 45.100 0.076 0.000 0.870 135 G HN 0.406 nan 8.290 nan 0.000 0.548 136 S N 0.183 115.910 115.700 0.044 0.000 2.988 136 S HA 0.164 4.638 4.470 0.007 0.000 0.237 136 S C 1.494 176.108 174.600 0.022 0.000 0.989 136 S CA 0.525 58.742 58.200 0.027 0.000 1.054 136 S CB -0.138 63.073 63.200 0.017 0.000 0.818 136 S HN 0.844 nan 8.310 nan 0.000 0.526 137 A N -0.044 122.793 122.820 0.029 0.000 2.551 137 A HA 0.716 5.040 4.320 0.007 0.000 0.252 137 A C 0.642 178.242 177.584 0.027 0.000 1.199 137 A CA 0.059 52.110 52.037 0.024 0.000 0.972 137 A CB 0.496 19.509 19.000 0.022 0.000 1.153 137 A HN 0.452 nan 8.150 nan 0.000 0.559 138 A N 0.401 123.243 122.820 0.036 0.000 2.318 138 A HA 0.716 5.040 4.320 0.007 0.000 0.324 138 A C 0.202 177.809 177.584 0.038 0.000 1.170 138 A CA 0.124 52.185 52.037 0.040 0.000 0.810 138 A CB 0.706 19.738 19.000 0.054 0.000 1.198 138 A HN 1.203 nan 8.150 nan 0.000 0.484 139 A N 2.603 125.442 122.820 0.031 0.000 2.527 139 A HA 0.577 4.901 4.320 0.007 0.000 0.313 139 A C 0.838 178.442 177.584 0.033 0.000 1.410 139 A CA 0.176 52.228 52.037 0.025 0.000 1.060 139 A CB -0.760 18.250 19.000 0.017 0.000 1.137 139 A HN 2.155 nan 8.150 nan 0.000 0.542 140 A N 2.673 125.517 122.820 0.040 0.000 2.558 140 A HA 0.388 4.712 4.320 0.007 0.000 0.262 140 A C 1.171 178.779 177.584 0.041 0.000 1.049 140 A CA 0.758 52.828 52.037 0.054 0.000 0.804 140 A CB -0.658 18.376 19.000 0.057 0.000 0.957 140 A HN 1.706 nan 8.150 nan 0.000 0.520 141 A N 3.128 125.973 122.820 0.042 0.000 3.293 141 A HA 0.486 4.810 4.320 0.007 0.000 0.163 141 A C 2.050 179.651 177.584 0.028 0.000 2.052 141 A CA 0.866 52.921 52.037 0.030 0.000 1.062 141 A CB -0.837 18.179 19.000 0.026 0.000 1.908 141 A HN 0.792 nan 8.150 nan 0.000 0.790 142 S N -0.873 114.841 115.700 0.022 0.000 2.336 142 S HA 0.057 4.532 4.470 0.007 0.000 0.214 142 S C 0.843 175.457 174.600 0.023 0.000 1.032 142 S CA 0.988 59.200 58.200 0.019 0.000 1.001 142 S CB -0.344 62.864 63.200 0.013 0.000 0.953 142 S HN 0.467 nan 8.310 nan 0.000 0.430 143 M N 1.676 121.288 119.600 0.020 0.000 2.264 143 M HA 0.412 4.896 4.480 0.007 0.000 0.352 143 M C -0.596 175.722 176.300 0.031 0.000 1.173 143 M CA -0.226 55.084 55.300 0.017 0.000 1.075 143 M CB 1.209 33.810 32.600 0.002 0.000 1.621 143 M HN 0.030 nan 8.290 nan 0.000 0.457 144 V N 3.080 123.020 119.914 0.042 0.000 2.394 144 V HA 0.322 4.447 4.120 0.007 0.000 0.282 144 V C -0.132 175.939 176.094 -0.040 0.000 1.031 144 V CA -0.075 62.262 62.300 0.062 0.000 0.881 144 V CB 1.789 33.739 31.823 0.211 0.000 0.982 144 V HN 0.918 nan 8.190 nan 0.000 0.451 145 T N 8.400 122.925 114.554 -0.049 0.000 2.743 145 T HA 0.514 4.868 4.350 0.007 0.000 0.293 145 T C 0.089 174.677 174.700 -0.188 0.000 0.945 145 T CA -0.042 61.994 62.100 -0.108 0.000 1.030 145 T CB 0.322 69.165 68.868 -0.042 0.000 0.912 145 T HN 0.464 nan 8.240 nan 0.000 0.483 146 L N 2.329 123.364 121.223 -0.314 0.000 2.793 146 L HA 0.976 5.320 4.340 0.007 0.000 0.242 146 L C 0.857 177.648 176.870 -0.132 0.000 1.315 146 L CA -1.101 53.524 54.840 -0.358 0.000 1.263 146 L CB 0.825 42.513 42.059 -0.618 0.000 2.076 146 L HN 0.789 nan 8.230 nan 0.000 0.575 147 G N -0.851 107.998 108.800 0.082 0.000 2.350 147 G HA2 0.357 4.321 3.960 0.007 0.000 0.305 147 G HA3 0.357 4.321 3.960 0.007 0.000 0.305 147 G C -1.628 173.520 174.900 0.413 0.000 1.479 147 G CA -0.416 44.933 45.100 0.415 0.000 0.949 147 G HN 0.888 nan 8.290 nan 0.000 0.651 148 c N -0.545 118.252 118.600 0.328 0.000 2.712 148 c HA 0.883 5.457 4.570 0.007 0.000 0.308 148 c C -0.471 173.677 174.090 0.097 0.000 1.201 148 c CA -1.240 55.159 56.329 0.116 0.000 1.554 148 c CB 0.942 43.414 42.510 -0.063 0.000 2.117 148 c HN 1.123 nan 8.230 nan 0.000 0.480 149 L N 2.880 124.155 121.223 0.087 0.000 2.272 149 L HA 0.678 5.023 4.340 0.007 0.000 0.289 149 L C -0.342 176.517 176.870 -0.018 0.000 1.032 149 L CA -0.162 54.728 54.840 0.082 0.000 0.810 149 L CB 1.418 43.571 42.059 0.158 0.000 1.205 149 L HN 0.726 nan 8.230 nan 0.000 0.422 150 V N 5.628 125.522 119.914 -0.032 0.000 2.259 150 V HA 0.368 4.492 4.120 0.007 0.000 0.267 150 V C 0.077 176.179 176.094 0.014 0.000 1.051 150 V CA -0.695 61.533 62.300 -0.121 0.000 0.830 150 V CB 0.405 32.097 31.823 -0.219 0.000 1.080 150 V HN 0.737 nan 8.190 nan 0.000 0.467 151 K N 3.131 123.514 120.400 -0.028 0.000 2.159 151 K HA 0.641 4.965 4.320 0.007 0.000 0.266 151 K C 0.761 177.418 176.600 0.095 0.000 0.975 151 K CA 0.302 56.639 56.287 0.083 0.000 0.865 151 K CB 1.406 33.965 32.500 0.099 0.000 1.087 151 K HN 0.849 nan 8.250 nan 0.000 0.446 152 G N 3.369 112.267 108.800 0.162 0.000 2.203 152 G HA2 -0.262 3.702 3.960 0.007 0.000 0.231 152 G HA3 -0.262 3.702 3.960 0.007 0.000 0.231 152 G C -0.620 174.357 174.900 0.127 0.000 1.058 152 G CA 0.567 45.729 45.100 0.102 0.000 0.781 152 G HN 0.742 nan 8.290 nan 0.000 0.496 153 Y N -1.965 118.329 120.300 -0.010 0.000 2.519 153 Y HA 0.882 5.436 4.550 0.007 0.000 0.324 153 Y C -0.251 175.776 175.900 0.211 0.000 1.214 153 Y CA -2.326 55.728 58.100 -0.077 0.000 1.260 153 Y CB 1.433 39.626 38.460 -0.445 0.000 1.311 153 Y HN 0.398 nan 8.280 nan 0.000 0.505 154 F N 2.045 122.021 119.950 0.043 0.000 2.669 154 F HA 0.529 5.061 4.527 0.007 0.000 0.315 154 F C -3.101 172.933 175.800 0.390 0.000 1.109 154 F CA -1.874 56.228 58.000 0.170 0.000 1.028 154 F CB 2.248 41.259 39.000 0.019 0.000 1.287 154 F HN 0.421 nan 8.300 nan 0.000 0.452 155 P HA 0.284 nan 4.420 nan 0.000 0.292 155 P C -1.076 176.223 177.300 -0.003 0.000 1.304 155 P CA -0.424 62.349 63.100 -0.545 0.000 0.848 155 P CB 1.158 32.422 31.700 -0.726 0.000 1.260 156 E N 0.569 120.617 120.200 -0.252 0.000 2.508 156 E HA 0.053 4.408 4.350 0.007 0.000 0.266 156 E C -1.799 174.776 176.600 -0.041 0.000 1.010 156 E CA -0.075 56.227 56.400 -0.163 0.000 0.955 156 E CB -0.496 28.970 29.700 -0.390 0.000 0.946 156 E HN 0.395 nan 8.360 nan 0.000 0.454 157 P HA 0.304 nan 4.420 nan 0.000 0.292 157 P C -0.923 176.432 177.300 0.091 0.000 1.313 157 P CA -0.705 62.418 63.100 0.039 0.000 0.965 157 P CB 1.337 33.023 31.700 -0.024 0.000 1.303 158 V N -2.252 117.657 119.914 -0.009 0.000 2.732 158 V HA 0.852 4.976 4.120 0.007 0.000 0.310 158 V C 0.045 176.070 176.094 -0.114 0.000 1.053 158 V CA -0.659 61.553 62.300 -0.146 0.000 0.957 158 V CB 1.114 32.654 31.823 -0.471 0.000 1.018 158 V HN 0.760 nan 8.190 nan 0.000 0.452 159 T N 0.585 115.071 114.554 -0.114 0.000 2.770 159 T HA 0.737 5.092 4.350 0.007 0.000 0.283 159 T C -0.645 173.975 174.700 -0.135 0.000 0.988 159 T CA -0.570 61.471 62.100 -0.098 0.000 0.957 159 T CB 1.064 69.888 68.868 -0.075 0.000 0.930 159 T HN 0.883 nan 8.240 nan 0.000 0.443 160 V N 4.454 124.287 119.914 -0.135 0.000 2.378 160 V HA 0.731 4.855 4.120 0.007 0.000 0.288 160 V C 0.547 176.524 176.094 -0.195 0.000 1.016 160 V CA -0.703 61.471 62.300 -0.211 0.000 0.840 160 V CB 1.025 32.719 31.823 -0.215 0.000 0.994 160 V HN 1.222 nan 8.190 nan 0.000 0.431 161 T N 0.248 114.648 114.554 -0.257 0.000 2.901 161 T HA 0.777 5.132 4.350 0.007 0.000 0.293 161 T C -1.428 173.127 174.700 -0.242 0.000 1.084 161 T CA -0.742 61.278 62.100 -0.134 0.000 1.008 161 T CB 2.017 70.859 68.868 -0.043 0.000 1.170 161 T HN 0.443 nan 8.240 nan 0.000 0.509 162 W N 0.672 121.948 121.300 -0.039 0.000 2.656 162 W HA 0.570 5.235 4.660 0.007 0.000 0.327 162 W C -0.109 176.393 176.519 -0.028 0.000 1.041 162 W CA -0.588 56.735 57.345 -0.037 0.000 1.229 162 W CB 0.872 30.303 29.460 -0.047 0.000 1.397 162 W HN 0.822 nan 8.180 nan 0.000 0.479 163 N N 2.315 121.142 118.700 0.213 0.000 2.671 163 N HA -0.221 4.523 4.740 0.007 0.000 0.261 163 N C -0.048 175.507 175.510 0.076 0.000 1.053 163 N CA 1.394 54.518 53.050 0.122 0.000 0.732 163 N CB -1.452 37.106 38.487 0.118 0.000 0.887 163 N HN 0.631 nan 8.380 nan 0.000 0.546 164 S N -1.478 114.248 115.700 0.043 0.000 3.427 164 S HA -0.181 4.293 4.470 0.007 0.000 0.373 164 S C 1.513 176.131 174.600 0.030 0.000 0.973 164 S CA 1.879 60.090 58.200 0.019 0.000 1.218 164 S CB -1.550 61.658 63.200 0.013 0.000 0.912 164 S HN 1.388 nan 8.310 nan 0.000 0.483 165 G N -0.115 108.717 108.800 0.053 0.000 2.189 165 G HA2 -0.397 3.567 3.960 0.007 0.000 0.267 165 G HA3 -0.397 3.567 3.960 0.007 0.000 0.267 165 G C 1.022 175.953 174.900 0.051 0.000 0.975 165 G CA 1.047 46.181 45.100 0.056 0.000 0.644 165 G HN 1.645 nan 8.290 nan 0.000 0.537 166 S N -1.115 114.616 115.700 0.052 0.000 2.461 166 S HA 0.273 4.748 4.470 0.007 0.000 0.228 166 S C 1.416 176.036 174.600 0.034 0.000 1.005 166 S CA 1.191 59.413 58.200 0.036 0.000 0.942 166 S CB 0.140 63.360 63.200 0.034 0.000 0.776 166 S HN 1.003 nan 8.310 nan 0.000 0.514 167 L N 2.112 123.368 121.223 0.055 0.000 2.796 167 L HA 0.640 4.985 4.340 0.007 0.000 0.235 167 L C 1.310 178.179 176.870 -0.002 0.000 1.344 167 L CA -0.531 54.319 54.840 0.017 0.000 1.245 167 L CB -0.649 41.412 42.059 0.005 0.000 1.556 167 L HN 0.280 nan 8.230 nan 0.000 0.423 168 A N 1.405 124.224 122.820 -0.002 0.000 2.172 168 A HA 0.350 4.674 4.320 0.007 0.000 0.216 168 A C 1.312 178.860 177.584 -0.059 0.000 1.154 168 A CA 0.736 52.764 52.037 -0.015 0.000 0.701 168 A CB -0.445 18.548 19.000 -0.012 0.000 0.789 168 A HN 0.625 nan 8.150 nan 0.000 0.465 169 A N -1.174 121.601 122.820 -0.074 0.000 2.331 169 A HA 0.513 4.838 4.320 0.007 0.000 0.283 169 A C 1.311 178.812 177.584 -0.138 0.000 1.142 169 A CA 0.192 52.173 52.037 -0.094 0.000 0.812 169 A CB -0.334 18.624 19.000 -0.070 0.000 1.074 169 A HN 1.841 nan 8.150 nan 0.000 0.497 170 G N 1.030 109.737 108.800 -0.155 0.000 2.273 170 G HA2 -0.084 3.881 3.960 0.007 0.000 0.280 170 G HA3 -0.084 3.881 3.960 0.007 0.000 0.280 170 G C -0.031 174.726 174.900 -0.238 0.000 1.047 170 G CA 0.335 45.329 45.100 -0.176 0.000 0.869 170 G HN 1.314 nan 8.290 nan 0.000 0.502 171 V N -0.027 119.703 119.914 -0.306 0.000 2.547 171 V HA 0.702 4.827 4.120 0.007 0.000 0.299 171 V C -0.017 175.807 176.094 -0.450 0.000 1.040 171 V CA -0.872 61.266 62.300 -0.269 0.000 0.913 171 V CB 1.841 33.589 31.823 -0.125 0.000 0.992 171 V HN 0.442 nan 8.190 nan 0.000 0.449 172 H N 0.598 119.571 119.070 -0.161 0.000 2.906 172 H HA 0.436 4.996 4.556 0.007 0.000 0.324 172 H C -0.271 174.899 175.328 -0.262 0.000 0.973 172 H CA -0.367 55.486 56.048 -0.325 0.000 1.321 172 H CB 1.431 30.786 29.762 -0.679 0.000 1.535 172 H HN 0.579 nan 8.280 nan 0.000 0.518 173 T N 4.614 119.140 114.554 -0.046 0.000 2.729 173 T HA 0.212 4.566 4.350 0.007 0.000 0.296 173 T C 0.193 174.870 174.700 -0.038 0.000 0.928 173 T CA -0.318 61.803 62.100 0.035 0.000 1.045 173 T CB -0.159 68.740 68.868 0.051 0.000 0.902 173 T HN 0.247 nan 8.240 nan 0.000 0.500 174 F N 3.723 123.738 119.950 0.109 0.000 2.399 174 F HA 0.371 4.902 4.527 0.007 0.000 0.313 174 F C -1.517 174.322 175.800 0.064 0.000 1.202 174 F CA -2.373 55.677 58.000 0.084 0.000 1.192 174 F CB -0.255 38.787 39.000 0.070 0.000 1.256 174 F HN 0.342 nan 8.300 nan 0.000 0.558 175 P HA 0.161 nan 4.420 nan 0.000 0.269 175 P C -1.046 176.344 177.300 0.151 0.000 1.215 175 P CA -0.335 62.853 63.100 0.146 0.000 0.780 175 P CB 0.433 32.206 31.700 0.121 0.000 0.898 176 A N 1.866 124.744 122.820 0.097 0.000 2.351 176 A HA 0.503 4.827 4.320 0.007 0.000 0.257 176 A C -0.039 177.634 177.584 0.148 0.000 1.087 176 A CA -0.282 51.827 52.037 0.119 0.000 0.798 176 A CB 0.015 19.015 19.000 -0.000 0.000 1.033 176 A HN 0.451 nan 8.150 nan 0.000 0.488 177 V N 0.809 120.845 119.914 0.204 0.000 2.555 177 V HA 0.688 4.812 4.120 0.007 0.000 0.302 177 V C -0.294 175.953 176.094 0.256 0.000 1.038 177 V CA -0.934 61.490 62.300 0.207 0.000 0.887 177 V CB 1.086 32.977 31.823 0.114 0.000 0.991 177 V HN 0.918 nan 8.190 nan 0.000 0.434 178 L N 3.535 124.877 121.223 0.200 0.000 2.380 178 L HA 0.563 4.907 4.340 0.007 0.000 0.273 178 L C -0.012 176.809 176.870 -0.083 0.000 1.138 178 L CA 0.666 55.428 54.840 -0.131 0.000 0.832 178 L CB 0.971 42.894 42.059 -0.227 0.000 1.124 178 L HN 1.000 nan 8.230 nan 0.000 0.454 179 Q N 4.118 123.840 119.800 -0.131 0.000 2.289 179 Q HA 0.504 4.848 4.340 0.007 0.000 0.270 179 Q C -0.107 175.828 176.000 -0.109 0.000 1.038 179 Q CA -0.237 55.516 55.803 -0.084 0.000 0.812 179 Q CB 1.977 30.692 28.738 -0.038 0.000 1.300 179 Q HN 0.998 nan 8.270 nan 0.000 0.427 180 A N 2.834 125.597 122.820 -0.094 0.000 2.500 180 A HA -0.108 4.217 4.320 0.007 0.000 0.296 180 A C 0.919 178.411 177.584 -0.152 0.000 1.469 180 A CA 1.546 53.523 52.037 -0.101 0.000 0.793 180 A CB -2.099 16.858 19.000 -0.071 0.000 1.042 180 A HN 2.088 nan 8.150 nan 0.000 0.409 181 A N -3.104 119.589 122.820 -0.212 0.000 2.887 181 A HA -0.129 4.195 4.320 0.007 0.000 0.257 181 A C 0.232 177.609 177.584 -0.346 0.000 1.372 181 A CA 1.644 53.474 52.037 -0.345 0.000 0.879 181 A CB -2.121 16.658 19.000 -0.368 0.000 1.082 181 A HN 1.733 nan 8.150 nan 0.000 0.703 182 L N -2.179 118.902 121.223 -0.238 0.000 2.393 182 L HA 0.657 5.001 4.340 0.007 0.000 0.260 182 L C -0.295 176.422 176.870 -0.255 0.000 1.002 182 L CA -1.056 53.683 54.840 -0.170 0.000 0.818 182 L CB 1.858 43.873 42.059 -0.074 0.000 1.369 182 L HN 0.283 nan 8.230 nan 0.000 0.412 183 Y N -0.123 120.037 120.300 -0.234 0.000 2.361 183 Y HA 0.490 5.044 4.550 0.007 0.000 0.332 183 Y C 0.170 175.948 175.900 -0.202 0.000 1.101 183 Y CA -0.395 57.475 58.100 -0.383 0.000 1.137 183 Y CB 2.223 40.098 38.460 -0.975 0.000 1.207 183 Y HN 0.365 nan 8.280 nan 0.000 0.463 184 T N 5.185 119.850 114.554 0.186 0.000 2.841 184 T HA 0.558 4.912 4.350 0.007 0.000 0.285 184 T C -1.359 173.489 174.700 0.247 0.000 0.991 184 T CA -0.695 61.549 62.100 0.240 0.000 0.966 184 T CB 0.780 69.733 68.868 0.142 0.000 0.962 184 T HN 0.424 nan 8.240 nan 0.000 0.438 185 L N 0.852 122.240 121.223 0.275 0.000 2.371 185 L HA 1.001 5.345 4.340 0.007 0.000 0.262 185 L C -0.210 176.753 176.870 0.155 0.000 1.006 185 L CA -1.058 53.902 54.840 0.201 0.000 0.818 185 L CB 1.617 43.801 42.059 0.209 0.000 1.354 185 L HN 0.577 nan 8.230 nan 0.000 0.415 186 S N 0.232 116.045 115.700 0.188 0.000 2.607 186 S HA 0.875 5.349 4.470 0.007 0.000 0.303 186 S C -0.315 174.540 174.600 0.424 0.000 1.086 186 S CA -0.621 57.709 58.200 0.217 0.000 0.995 186 S CB 1.537 64.789 63.200 0.087 0.000 1.084 186 S HN 0.986 nan 8.310 nan 0.000 0.507 187 S N 1.117 117.055 115.700 0.395 0.000 2.736 187 S HA 0.594 5.069 4.470 0.007 0.000 0.285 187 S C -0.390 174.549 174.600 0.565 0.000 1.163 187 S CA -0.561 57.914 58.200 0.459 0.000 1.025 187 S CB 0.849 64.243 63.200 0.324 0.000 1.030 187 S HN 1.083 nan 8.310 nan 0.000 0.486 188 S N 3.089 119.041 115.700 0.420 0.000 2.672 188 S HA 0.788 5.262 4.470 0.007 0.000 0.276 188 S C -0.388 174.127 174.600 -0.141 0.000 1.207 188 S CA -0.529 57.789 58.200 0.195 0.000 1.002 188 S CB 1.581 64.908 63.200 0.211 0.000 0.998 188 S HN 1.245 nan 8.310 nan 0.000 0.542 189 V N 2.565 122.220 119.914 -0.432 0.000 3.333 189 V HA 0.253 4.377 4.120 0.007 0.000 0.288 189 V C -0.475 175.342 176.094 -0.462 0.000 0.895 189 V CA -0.409 61.470 62.300 -0.700 0.000 1.226 189 V CB 0.806 31.643 31.823 -1.643 0.000 0.873 189 V HN 1.105 nan 8.190 nan 0.000 0.492 190 T N 4.505 118.913 114.554 -0.244 0.000 2.800 190 T HA 0.264 4.618 4.350 0.007 0.000 0.266 190 T C 0.250 174.862 174.700 -0.147 0.000 0.939 190 T CA 0.685 62.692 62.100 -0.155 0.000 1.199 190 T CB 0.253 69.082 68.868 -0.065 0.000 0.899 190 T HN 0.893 nan 8.240 nan 0.000 0.555 191 V N 2.096 121.920 119.914 -0.150 0.000 3.096 191 V HA 0.743 4.868 4.120 0.007 0.000 0.319 191 V C -2.723 173.358 176.094 -0.021 0.000 1.082 191 V CA -3.111 59.136 62.300 -0.089 0.000 1.022 191 V CB 1.197 32.962 31.823 -0.096 0.000 1.103 191 V HN 0.342 nan 8.190 nan 0.000 0.455 192 P HA 0.246 nan 4.420 nan 0.000 0.274 192 P C 0.847 178.183 177.300 0.061 0.000 1.237 192 P CA -0.049 63.066 63.100 0.024 0.000 0.793 192 P CB 0.866 32.577 31.700 0.018 0.000 0.977 193 S N 0.732 116.468 115.700 0.059 0.000 2.400 193 S HA -0.154 4.320 4.470 0.007 0.000 0.232 193 S C 1.820 176.466 174.600 0.076 0.000 1.025 193 S CA 2.068 60.316 58.200 0.080 0.000 0.993 193 S CB -0.886 62.346 63.200 0.054 0.000 0.808 193 S HN 0.651 nan 8.310 nan 0.000 0.478 194 S N -0.147 115.585 115.700 0.053 0.000 2.436 194 S HA 0.061 4.536 4.470 0.007 0.000 0.228 194 S C 1.953 176.587 174.600 0.057 0.000 1.014 194 S CA 1.060 59.284 58.200 0.039 0.000 0.950 194 S CB -0.496 62.718 63.200 0.024 0.000 0.784 194 S HN 0.378 nan 8.310 nan 0.000 0.504 195 S N 0.434 116.184 115.700 0.083 0.000 2.365 195 S HA -0.035 4.439 4.470 0.007 0.000 0.225 195 S C 0.136 174.849 174.600 0.189 0.000 1.039 195 S CA 1.349 59.616 58.200 0.111 0.000 1.033 195 S CB -0.234 63.027 63.200 0.100 0.000 0.887 195 S HN 0.836 nan 8.310 nan 0.000 0.447 196 W N 0.845 122.141 121.300 -0.007 0.000 2.936 196 W HA 0.473 5.138 4.660 0.008 0.000 0.338 196 W C -2.748 173.773 176.519 0.003 0.000 1.121 196 W CA -2.006 55.339 57.345 0.001 0.000 1.209 196 W CB 1.197 30.655 29.460 -0.004 0.000 1.420 196 W HN -0.149 nan 8.180 nan 0.000 0.516 197 P HA -0.060 nan 4.420 nan 0.000 0.245 197 P C 1.321 178.420 177.300 -0.336 0.000 1.212 197 P CA 1.272 63.750 63.100 -1.037 0.000 0.774 197 P CB 0.133 31.262 31.700 -0.951 0.000 0.999 198 S N -1.562 114.042 115.700 -0.160 0.000 2.442 198 S HA -0.119 4.355 4.470 0.007 0.000 0.236 198 S C 0.820 175.425 174.600 0.009 0.000 1.007 198 S CA 0.742 58.907 58.200 -0.059 0.000 0.965 198 S CB -0.567 62.615 63.200 -0.030 0.000 0.773 198 S HN 0.241 nan 8.310 nan 0.000 0.504 199 E N 0.325 120.571 120.200 0.077 0.000 2.227 199 E HA 0.384 4.738 4.350 0.007 0.000 0.268 199 E C -1.248 175.499 176.600 0.246 0.000 0.907 199 E CA -0.481 55.999 56.400 0.134 0.000 0.786 199 E CB 1.710 31.488 29.700 0.130 0.000 1.191 199 E HN -0.030 nan 8.360 nan 0.000 0.411 200 T N 2.172 116.842 114.554 0.193 0.000 2.738 200 T HA 0.184 4.539 4.350 0.007 0.000 0.293 200 T C -0.621 174.206 174.700 0.211 0.000 0.913 200 T CA -0.231 62.001 62.100 0.221 0.000 1.103 200 T CB -0.011 68.943 68.868 0.143 0.000 0.880 200 T HN 0.101 nan 8.240 nan 0.000 0.526 201 V N 5.515 125.573 119.914 0.240 0.000 2.350 201 V HA 0.389 4.514 4.120 0.007 0.000 0.276 201 V C 0.584 176.804 176.094 0.209 0.000 1.028 201 V CA -0.673 61.712 62.300 0.140 0.000 0.860 201 V CB 1.420 33.186 31.823 -0.095 0.000 0.990 201 V HN 0.826 nan 8.190 nan 0.000 0.453 202 T N 3.960 118.661 114.554 0.244 0.000 2.888 202 T HA 0.498 4.853 4.350 0.007 0.000 0.284 202 T C -0.250 174.527 174.700 0.128 0.000 1.017 202 T CA -0.380 61.822 62.100 0.169 0.000 1.022 202 T CB 1.461 70.384 68.868 0.093 0.000 1.013 202 T HN 0.961 nan 8.240 nan 0.000 0.465 203 c N 2.674 121.169 118.600 -0.176 0.000 2.417 203 c HA 0.784 5.358 4.570 0.007 0.000 0.324 203 c C -0.565 173.290 174.090 -0.392 0.000 1.240 203 c CA -1.135 54.809 56.329 -0.642 0.000 1.632 203 c CB -0.513 41.180 42.510 -1.362 0.000 2.241 203 c HN 0.946 nan 8.230 nan 0.000 0.499 204 N N 2.360 120.824 118.700 -0.393 0.000 2.417 204 N HA 0.657 5.401 4.740 0.007 0.000 0.274 204 N C -1.287 174.068 175.510 -0.258 0.000 0.987 204 N CA -0.615 52.291 53.050 -0.241 0.000 0.912 204 N CB 1.978 40.371 38.487 -0.156 0.000 1.177 204 N HN 0.614 nan 8.380 nan 0.000 0.490 205 V N 0.863 120.653 119.914 -0.207 0.000 2.483 205 V HA 0.786 4.910 4.120 0.007 0.000 0.297 205 V C -0.471 175.538 176.094 -0.142 0.000 1.027 205 V CA -0.843 61.336 62.300 -0.201 0.000 0.855 205 V CB 1.368 33.049 31.823 -0.237 0.000 0.995 205 V HN 0.837 nan 8.190 nan 0.000 0.424 206 A N 3.131 125.878 122.820 -0.122 0.000 2.330 206 A HA 0.769 5.094 4.320 0.007 0.000 0.327 206 A C -0.642 176.914 177.584 -0.047 0.000 1.155 206 A CA -0.473 51.519 52.037 -0.075 0.000 0.803 206 A CB 0.848 19.807 19.000 -0.068 0.000 1.208 206 A HN 0.996 nan 8.150 nan 0.000 0.477 207 H N 5.165 124.158 119.070 -0.129 0.000 3.036 207 H HA 0.302 4.862 4.556 0.007 0.000 0.295 207 H C -2.450 172.848 175.328 -0.050 0.000 1.124 207 H CA -1.716 54.268 56.048 -0.108 0.000 1.507 207 H CB 2.226 31.916 29.762 -0.120 0.000 1.591 207 H HN 0.474 nan 8.280 nan 0.000 0.510 208 P HA -0.004 nan 4.420 nan 0.000 0.226 208 P C 1.438 178.606 177.300 -0.219 0.000 1.161 208 P CA 0.973 63.975 63.100 -0.163 0.000 0.804 208 P CB 0.327 31.957 31.700 -0.117 0.000 0.829 209 A N 1.463 124.045 122.820 -0.397 0.000 1.954 209 A HA -0.222 4.102 4.320 0.007 0.000 0.222 209 A C 2.078 179.543 177.584 -0.198 0.000 1.199 209 A CA 2.811 54.635 52.037 -0.354 0.000 0.657 209 A CB -1.587 17.087 19.000 -0.545 0.000 0.823 209 A HN 0.436 nan 8.150 nan 0.000 0.463 210 S N -2.121 113.468 115.700 -0.183 0.000 2.562 210 S HA 0.378 4.852 4.470 0.007 0.000 0.246 210 S C 0.479 175.110 174.600 0.053 0.000 1.056 210 S CA 0.710 58.952 58.200 0.071 0.000 1.042 210 S CB -0.382 63.002 63.200 0.308 0.000 0.822 210 S HN 1.016 nan 8.310 nan 0.000 0.465 211 S N 0.286 115.980 115.700 -0.010 0.000 3.214 211 S HA -0.179 4.295 4.470 0.007 0.000 0.342 211 S C 0.394 175.000 174.600 0.011 0.000 1.204 211 S CA 1.431 59.628 58.200 -0.005 0.000 0.984 211 S CB -2.590 60.611 63.200 0.001 0.000 0.975 211 S HN 0.791 nan 8.310 nan 0.000 0.607 212 T N 2.488 117.066 114.554 0.040 0.000 2.779 212 T HA 0.367 4.721 4.350 0.007 0.000 0.296 212 T C 0.170 174.870 174.700 -0.000 0.000 0.938 212 T CA 0.026 62.147 62.100 0.035 0.000 1.119 212 T CB 0.721 69.633 68.868 0.074 0.000 0.891 212 T HN 0.244 nan 8.240 nan 0.000 0.526 213 K N 2.463 122.853 120.400 -0.018 0.000 2.376 213 K HA 0.696 5.021 4.320 0.007 0.000 0.257 213 K C -1.294 175.279 176.600 -0.046 0.000 0.939 213 K CA -0.665 55.599 56.287 -0.037 0.000 0.809 213 K CB 2.078 34.559 32.500 -0.032 0.000 1.121 213 K HN 0.300 nan 8.250 nan 0.000 0.425 214 V N 2.874 122.746 119.914 -0.070 0.000 2.888 214 V HA 0.294 4.419 4.120 0.007 0.000 0.309 214 V C -1.553 174.486 176.094 -0.092 0.000 1.114 214 V CA -0.805 61.451 62.300 -0.073 0.000 0.940 214 V CB 2.314 34.089 31.823 -0.080 0.000 1.021 214 V HN 0.755 nan 8.190 nan 0.000 0.426 215 D N 4.166 124.525 120.400 -0.068 0.000 2.425 215 D HA 0.382 5.026 4.640 0.007 0.000 0.240 215 D C -0.764 175.507 176.300 -0.049 0.000 1.080 215 D CA -0.537 53.422 54.000 -0.069 0.000 0.836 215 D CB 2.229 43.005 40.800 -0.040 0.000 1.125 215 D HN 0.277 nan 8.370 nan 0.000 0.525 216 K N 2.135 122.494 120.400 -0.069 0.000 2.394 216 K HA 0.191 4.516 4.320 0.007 0.000 0.260 216 K C -0.611 175.994 176.600 0.009 0.000 0.967 216 K CA -0.743 55.529 56.287 -0.023 0.000 0.855 216 K CB 1.113 33.595 32.500 -0.030 0.000 1.101 216 K HN 0.101 nan 8.250 nan 0.000 0.433 217 K N 5.619 126.053 120.400 0.057 0.000 2.297 217 K HA 0.193 4.517 4.320 0.007 0.000 0.286 217 K C -0.228 176.460 176.600 0.147 0.000 1.053 217 K CA -0.542 55.809 56.287 0.108 0.000 0.940 217 K CB 0.456 33.023 32.500 0.112 0.000 1.019 217 K HN 0.543 nan 8.250 nan 0.000 0.475 218 I N 7.093 127.772 120.570 0.182 0.000 2.278 218 I HA 0.025 4.199 4.170 0.007 0.000 0.300 218 I C 0.279 176.637 176.117 0.402 0.000 1.174 218 I CA -0.432 60.991 61.300 0.204 0.000 1.347 218 I CB -0.760 37.273 38.000 0.055 0.000 1.473 218 I HN 0.316 nan 8.210 nan 0.000 0.595 219 V N 5.672 125.792 119.914 0.344 0.000 2.649 219 V HA 0.518 4.643 4.120 0.007 0.000 0.292 219 V C -2.013 174.318 176.094 0.396 0.000 1.055 219 V CA -1.649 60.860 62.300 0.347 0.000 1.023 219 V CB 0.538 32.466 31.823 0.175 0.000 0.992 219 V HN 0.446 nan 8.190 nan 0.000 0.480 220 P HA 0.171 nan 4.420 nan 0.000 0.270 220 P C -0.480 176.888 177.300 0.114 0.000 1.223 220 P CA -0.327 62.863 63.100 0.151 0.000 0.785 220 P CB 0.395 31.881 31.700 -0.356 0.000 0.923 221 R N 1.233 121.810 120.500 0.128 0.000 2.435 221 R HA 0.308 4.653 4.340 0.007 0.000 0.325 221 R C 0.839 177.160 176.300 0.035 0.000 1.149 221 R CA -0.191 55.959 56.100 0.083 0.000 0.995 221 R CB -0.480 29.871 30.300 0.086 0.000 1.008 221 R HN 0.528 nan 8.270 nan 0.000 0.470 222 A N 0.000 122.836 122.820 0.027 0.000 2.254 222 A HA 0.000 4.324 4.320 0.007 0.000 0.244 222 A CA 0.000 52.041 52.037 0.006 0.000 0.836 222 A CB 0.000 19.005 19.000 0.008 0.000 0.831 222 A HN 0.000 nan 8.150 nan 0.000 0.486