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 1ssq_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNLDVWQHIR QEAKELAENE PMLASFFHST ILKHQNLGGA LSYLLANKLA DATA SEQUENCE NPIMPAISLR EIIEEAYQSN PSIIDCAACD IQAVRHRDPA VELWSTPLLY DATA SEQUENCE LKGFHAIQSY RITHYLWNQN RKSLALYLQN QISVAFDVDI HPAAKIGHGI DATA SEQUENCE MFDHATGIVV GETSVIENDV SILQGVTLGG TGKESGDRHP KVREGVMIGA DATA SEQUENCE GAKILGNIEV GKYAKIGANS VVLNPVPEYA TAAGVPARIV S VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.285 176.300 -0.025 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.001 0.000 1.302 2 N N -1.645 117.031 118.700 -0.039 0.000 2.500 2 N HA 0.306 5.046 4.740 -0.001 0.000 0.292 2 N C 1.003 176.500 175.510 -0.022 0.000 0.775 2 N CA 0.928 53.956 53.050 -0.036 0.000 1.052 2 N CB 0.324 38.786 38.487 -0.042 0.000 1.737 2 N HN 0.377 nan 8.380 nan 0.000 1.182 3 L N 1.416 122.626 121.223 -0.022 0.000 2.217 3 L HA 0.174 4.514 4.340 -0.001 0.000 0.211 3 L C 0.700 177.551 176.870 -0.033 0.000 1.107 3 L CA 1.735 56.577 54.840 0.004 0.000 0.783 3 L CB -0.379 41.676 42.059 -0.006 0.000 0.919 3 L HN 0.199 nan 8.230 nan 0.000 0.442 4 D N -0.995 119.349 120.400 -0.093 0.000 2.117 4 D HA -0.142 4.498 4.640 -0.001 0.000 0.198 4 D C 2.356 178.489 176.300 -0.278 0.000 0.982 4 D CA 1.455 55.344 54.000 -0.186 0.000 0.828 4 D CB -0.373 40.331 40.800 -0.161 0.000 0.967 4 D HN 0.199 nan 8.370 nan 0.000 0.464 5 V N 0.702 120.457 119.914 -0.264 0.000 2.233 5 V HA -0.238 3.882 4.120 -0.001 0.000 0.247 5 V C 2.145 178.186 176.094 -0.089 0.000 1.050 5 V CA 1.665 63.764 62.300 -0.334 0.000 1.010 5 V CB -0.666 31.095 31.823 -0.104 0.000 0.637 5 V HN 0.447 nan 8.190 nan 0.000 0.444 6 W N 0.180 121.375 121.300 -0.176 0.000 2.392 6 W HA -0.169 4.491 4.660 -0.001 0.000 0.279 6 W C 2.259 178.698 176.519 -0.134 0.000 1.225 6 W CA 1.110 58.384 57.345 -0.119 0.000 1.233 6 W CB 0.052 29.460 29.460 -0.086 0.000 1.122 6 W HN 0.305 nan 8.180 nan 0.000 0.561 7 Q N -0.747 118.941 119.800 -0.186 0.000 2.331 7 Q HA -0.115 4.224 4.340 -0.001 0.000 0.203 7 Q C 1.678 177.460 176.000 -0.362 0.000 0.944 7 Q CA 1.284 56.881 55.803 -0.344 0.000 0.892 7 Q CB -0.706 27.871 28.738 -0.268 0.000 0.983 7 Q HN 0.578 nan 8.270 nan 0.000 0.482 8 H N -0.027 118.802 119.070 -0.401 0.000 2.395 8 H HA 0.060 4.616 4.556 -0.001 0.000 0.299 8 H C 1.938 177.102 175.328 -0.274 0.000 1.070 8 H CA 1.060 56.854 56.048 -0.423 0.000 1.356 8 H CB 0.279 29.486 29.762 -0.925 0.000 1.401 8 H HN 0.103 nan 8.280 nan 0.000 0.524 9 I N -0.050 120.444 120.570 -0.126 0.000 2.353 9 I HA -0.206 3.963 4.170 -0.001 0.000 0.248 9 I C 2.281 178.203 176.117 -0.326 0.000 1.119 9 I CA 0.902 62.128 61.300 -0.124 0.000 1.417 9 I CB -0.130 37.857 38.000 -0.022 0.000 1.078 9 I HN 0.212 nan 8.210 nan 0.000 0.421 10 R N 0.299 120.468 120.500 -0.552 0.000 2.081 10 R HA -0.212 4.128 4.340 -0.001 0.000 0.235 10 R C 2.296 178.369 176.300 -0.378 0.000 1.131 10 R CA 1.456 57.188 56.100 -0.615 0.000 0.960 10 R CB -0.324 29.514 30.300 -0.770 0.000 0.856 10 R HN 0.423 nan 8.270 nan 0.000 0.436 11 Q N 0.759 120.381 119.800 -0.298 0.000 2.119 11 Q HA -0.170 4.170 4.340 -0.001 0.000 0.201 11 Q C 1.589 177.483 176.000 -0.178 0.000 0.972 11 Q CA 1.439 57.115 55.803 -0.211 0.000 0.847 11 Q CB 0.219 28.851 28.738 -0.176 0.000 0.903 11 Q HN 0.384 nan 8.270 nan 0.000 0.433 12 E N -0.060 120.047 120.200 -0.155 0.000 2.047 12 E HA -0.187 4.163 4.350 -0.001 0.000 0.191 12 E C 1.943 178.381 176.600 -0.270 0.000 0.987 12 E CA 0.874 57.188 56.400 -0.143 0.000 0.799 12 E CB -0.153 29.508 29.700 -0.065 0.000 0.752 12 E HN 0.447 nan 8.360 nan 0.000 0.449 13 A N 1.927 124.546 122.820 -0.334 0.000 1.917 13 A HA -0.282 4.037 4.320 -0.001 0.000 0.219 13 A C 1.943 179.242 177.584 -0.474 0.000 1.182 13 A CA 1.761 53.499 52.037 -0.498 0.000 0.633 13 A CB -0.399 18.386 19.000 -0.359 0.000 0.819 13 A HN 0.091 nan 8.150 nan 0.000 0.448 14 K N -0.489 119.717 120.400 -0.324 0.000 2.026 14 K HA -0.155 4.164 4.320 -0.001 0.000 0.208 14 K C 1.916 178.399 176.600 -0.195 0.000 1.048 14 K CA 1.414 57.558 56.287 -0.237 0.000 0.929 14 K CB -0.233 32.165 32.500 -0.170 0.000 0.713 14 K HN 0.449 nan 8.250 nan 0.000 0.439 15 E N 1.025 121.111 120.200 -0.190 0.000 2.051 15 E HA -0.138 4.211 4.350 -0.001 0.000 0.192 15 E C 2.071 178.565 176.600 -0.177 0.000 0.991 15 E CA 0.870 57.186 56.400 -0.141 0.000 0.799 15 E CB -0.229 29.403 29.700 -0.113 0.000 0.748 15 E HN 0.188 nan 8.360 nan 0.000 0.449 16 L N 0.552 121.575 121.223 -0.334 0.000 2.201 16 L HA -0.025 4.315 4.340 -0.001 0.000 0.212 16 L C 2.322 179.020 176.870 -0.287 0.000 1.105 16 L CA 1.233 55.834 54.840 -0.399 0.000 0.775 16 L CB -1.537 40.062 42.059 -0.766 0.000 0.913 16 L HN 0.029 nan 8.230 nan 0.000 0.440 17 A N -0.325 122.312 122.820 -0.304 0.000 1.969 17 A HA -0.180 4.140 4.320 -0.001 0.000 0.218 17 A C 2.214 179.872 177.584 0.124 0.000 1.169 17 A CA 1.216 53.325 52.037 0.120 0.000 0.635 17 A CB -0.263 18.792 19.000 0.092 0.000 0.810 17 A HN 0.458 nan 8.150 nan 0.000 0.445 18 E N -0.144 120.076 120.200 0.033 0.000 2.107 18 E HA -0.114 4.236 4.350 -0.001 0.000 0.191 18 E C 1.553 178.185 176.600 0.054 0.000 0.982 18 E CA 1.045 57.472 56.400 0.044 0.000 0.809 18 E CB -0.220 29.486 29.700 0.010 0.000 0.756 18 E HN 0.710 nan 8.360 nan 0.000 0.459 19 N N 0.484 119.211 118.700 0.045 0.000 2.409 19 N HA -0.089 4.650 4.740 -0.001 0.000 0.179 19 N C 0.369 175.937 175.510 0.097 0.000 1.032 19 N CA 0.391 53.474 53.050 0.056 0.000 0.898 19 N CB 0.344 38.852 38.487 0.034 0.000 0.971 19 N HN -0.059 nan 8.380 nan 0.000 0.441 20 E N 0.264 120.560 120.200 0.160 0.000 2.914 20 E HA 0.237 4.587 4.350 -0.001 0.000 0.246 20 E C -2.211 174.515 176.600 0.212 0.000 1.146 20 E CA -2.209 54.306 56.400 0.191 0.000 0.803 20 E CB 1.275 31.129 29.700 0.257 0.000 1.409 20 E HN -0.101 nan 8.360 nan 0.000 0.392 21 P HA -0.180 nan 4.420 nan 0.000 0.217 21 P C 1.316 178.692 177.300 0.128 0.000 1.148 21 P CA 1.064 64.246 63.100 0.136 0.000 0.828 21 P CB 0.127 31.882 31.700 0.093 0.000 0.783 22 M N -1.822 117.840 119.600 0.104 0.000 2.346 22 M HA -0.074 4.406 4.480 -0.001 0.000 0.263 22 M C 1.586 177.927 176.300 0.068 0.000 1.064 22 M CA 1.448 56.791 55.300 0.073 0.000 1.083 22 M CB -1.046 31.584 32.600 0.050 0.000 1.399 22 M HN 0.082 nan 8.290 nan 0.000 0.435 23 L N -1.637 119.646 121.223 0.099 0.000 2.766 23 L HA 0.218 4.557 4.340 -0.001 0.000 0.242 23 L C 2.228 179.136 176.870 0.064 0.000 1.136 23 L CA -0.212 54.631 54.840 0.006 0.000 0.933 23 L CB -0.348 41.626 42.059 -0.141 0.000 1.241 23 L HN 0.109 nan 8.230 nan 0.000 0.522 24 A N 0.258 123.223 122.820 0.242 0.000 1.892 24 A HA -0.221 4.099 4.320 -0.001 0.000 0.218 24 A C 2.439 180.224 177.584 0.336 0.000 1.188 24 A CA 2.407 54.665 52.037 0.369 0.000 0.631 24 A CB -0.491 18.686 19.000 0.295 0.000 0.822 24 A HN 0.348 nan 8.150 nan 0.000 0.447 25 S N -1.363 114.473 115.700 0.227 0.000 2.399 25 S HA -0.100 4.370 4.470 -0.001 0.000 0.231 25 S C 1.597 176.325 174.600 0.214 0.000 1.022 25 S CA 1.310 59.634 58.200 0.206 0.000 0.983 25 S CB -0.461 62.822 63.200 0.139 0.000 0.803 25 S HN 0.630 nan 8.310 nan 0.000 0.480 26 F N 1.783 121.717 119.950 -0.026 0.000 2.113 26 F HA -0.013 4.514 4.527 -0.001 0.000 0.297 26 F C 1.578 177.328 175.800 -0.083 0.000 1.103 26 F CA 0.999 58.945 58.000 -0.090 0.000 1.248 26 F CB -0.735 38.130 39.000 -0.226 0.000 0.999 26 F HN 0.189 nan 8.300 nan 0.000 0.475 27 F N -0.445 119.472 119.950 -0.055 0.000 2.171 27 F HA -0.224 4.303 4.527 -0.001 0.000 0.300 27 F C 2.776 178.410 175.800 -0.275 0.000 1.090 27 F CA 1.476 59.316 58.000 -0.267 0.000 1.293 27 F CB -0.709 38.180 39.000 -0.185 0.000 1.013 27 F HN 0.072 nan 8.300 nan 0.000 0.486 28 H N -0.757 118.360 119.070 0.079 0.000 2.326 28 H HA -0.075 4.481 4.556 -0.000 0.000 0.301 28 H C 2.427 177.680 175.328 -0.125 0.000 1.081 28 H CA 1.663 57.701 56.048 -0.016 0.000 1.334 28 H CB -0.339 29.424 29.762 0.001 0.000 1.385 28 H HN 0.148 nan 8.280 nan 0.000 0.504 29 S N -0.180 115.508 115.700 -0.020 0.000 2.402 29 S HA -0.112 4.358 4.470 -0.001 0.000 0.229 29 S C 2.310 176.625 174.600 -0.475 0.000 1.021 29 S CA 1.633 59.700 58.200 -0.221 0.000 0.974 29 S CB -0.087 63.059 63.200 -0.090 0.000 0.800 29 S HN 0.689 nan 8.310 nan 0.000 0.484 30 T N -0.218 114.147 114.554 -0.316 0.000 2.925 30 T HA 0.275 4.625 4.350 -0.001 0.000 0.245 30 T C 1.723 176.478 174.700 0.091 0.000 1.025 30 T CA 0.367 62.343 62.100 -0.207 0.000 1.149 30 T CB -0.328 68.358 68.868 -0.303 0.000 0.866 30 T HN 0.281 nan 8.240 nan 0.000 0.437 31 I N 0.456 121.034 120.570 0.014 0.000 3.098 31 I HA 0.241 4.411 4.170 -0.001 0.000 0.241 31 I C 2.401 178.543 176.117 0.042 0.000 1.081 31 I CA 0.157 61.538 61.300 0.134 0.000 1.487 31 I CB -0.137 37.839 38.000 -0.040 0.000 1.366 31 I HN 0.052 nan 8.210 nan 0.000 0.463 32 L N 1.595 122.741 121.223 -0.128 0.000 2.189 32 L HA -0.217 4.123 4.340 -0.001 0.000 0.214 32 L C 2.388 179.233 176.870 -0.043 0.000 1.097 32 L CA 1.583 56.334 54.840 -0.147 0.000 0.764 32 L CB -0.676 41.203 42.059 -0.300 0.000 0.900 32 L HN 0.395 nan 8.230 nan 0.000 0.436 33 K N -0.908 119.429 120.400 -0.105 0.000 2.426 33 K HA 0.004 4.324 4.320 -0.001 0.000 0.193 33 K C 0.120 176.584 176.600 -0.226 0.000 1.028 33 K CA 0.073 56.257 56.287 -0.171 0.000 1.047 33 K CB -0.011 32.336 32.500 -0.256 0.000 0.821 33 K HN 0.298 nan 8.250 nan 0.000 0.513 34 H N 0.811 119.967 119.070 0.145 0.000 2.496 34 H HA 0.178 4.734 4.556 -0.001 0.000 0.342 34 H C 0.385 175.896 175.328 0.304 0.000 1.170 34 H CA -0.584 55.572 56.048 0.179 0.000 1.274 34 H CB 1.721 31.571 29.762 0.147 0.000 1.538 34 H HN 0.055 nan 8.280 nan 0.000 0.542 35 Q N 0.639 120.632 119.800 0.322 0.000 2.398 35 Q HA 0.043 4.382 4.340 -0.001 0.000 0.204 35 Q C -0.272 175.882 176.000 0.256 0.000 0.932 35 Q CA 0.439 56.419 55.803 0.295 0.000 0.916 35 Q CB 0.265 29.093 28.738 0.150 0.000 1.024 35 Q HN 0.631 nan 8.270 nan 0.000 0.504 36 N N -2.005 116.599 118.700 -0.159 0.000 2.972 36 N HA 0.104 4.843 4.740 -0.001 0.000 0.262 36 N C -0.105 174.452 175.510 -1.589 0.000 1.478 36 N CA -0.682 51.809 53.050 -0.932 0.000 0.841 36 N CB 0.209 38.408 38.487 -0.480 0.000 1.512 36 N HN -0.158 nan 8.380 nan 0.000 0.548 37 L N 0.347 120.610 121.223 -1.600 0.000 2.042 37 L HA 0.181 4.520 4.340 -0.001 0.000 0.210 37 L C 2.026 178.559 176.870 -0.560 0.000 1.076 37 L CA 2.540 56.741 54.840 -1.065 0.000 0.749 37 L CB -1.280 40.463 42.059 -0.528 0.000 0.893 37 L HN 0.898 nan 8.230 nan 0.000 0.432 38 G N -1.081 107.449 108.800 -0.450 0.000 2.469 38 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.219 38 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.219 38 G C 1.539 176.389 174.900 -0.084 0.000 1.150 38 G CA 0.741 45.704 45.100 -0.228 0.000 0.763 38 G HN 0.617 nan 8.290 nan 0.000 0.561 39 G N 0.967 109.617 108.800 -0.250 0.000 2.418 39 G HA2 0.041 4.001 3.960 -0.001 0.000 0.217 39 G HA3 0.041 4.001 3.960 -0.001 0.000 0.217 39 G C 2.031 176.541 174.900 -0.650 0.000 1.158 39 G CA 1.571 46.420 45.100 -0.418 0.000 0.771 39 G HN 0.676 nan 8.290 nan 0.000 0.545 40 A N 0.216 122.841 122.820 -0.324 0.000 1.872 40 A HA 0.164 4.484 4.320 -0.001 0.000 0.214 40 A C 2.348 179.982 177.584 0.082 0.000 1.187 40 A CA 1.540 53.564 52.037 -0.021 0.000 0.614 40 A CB -0.465 18.660 19.000 0.209 0.000 0.826 40 A HN 0.381 nan 8.150 nan 0.000 0.442 41 L N 0.840 122.105 121.223 0.070 0.000 2.017 41 L HA -0.149 4.190 4.340 -0.001 0.000 0.208 41 L C 2.853 179.840 176.870 0.195 0.000 1.073 41 L CA 2.764 57.705 54.840 0.167 0.000 0.745 41 L CB -0.609 41.527 42.059 0.127 0.000 0.894 41 L HN 0.521 nan 8.230 nan 0.000 0.432 42 S N -1.802 114.021 115.700 0.205 0.000 2.382 42 S HA -0.296 4.173 4.470 -0.001 0.000 0.228 42 S C 2.142 176.762 174.600 0.034 0.000 1.027 42 S CA 1.318 59.535 58.200 0.029 0.000 0.991 42 S CB -1.248 61.884 63.200 -0.112 0.000 0.823 42 S HN 0.565 nan 8.310 nan 0.000 0.469 43 Y N 2.007 122.273 120.300 -0.057 0.000 2.089 43 Y HA -0.013 4.537 4.550 -0.001 0.000 0.282 43 Y C 2.213 178.143 175.900 0.051 0.000 1.139 43 Y CA 1.719 59.819 58.100 -0.001 0.000 1.123 43 Y CB -0.518 37.952 38.460 0.017 0.000 0.980 43 Y HN 0.213 nan 8.280 nan 0.000 0.493 44 L N -0.431 120.953 121.223 0.268 0.000 2.042 44 L HA -0.281 4.059 4.340 -0.001 0.000 0.210 44 L C 2.434 179.329 176.870 0.042 0.000 1.076 44 L CA 1.365 56.310 54.840 0.174 0.000 0.749 44 L CB -0.564 41.606 42.059 0.186 0.000 0.893 44 L HN 0.328 nan 8.230 nan 0.000 0.432 45 L N -1.072 120.181 121.223 0.049 0.000 2.093 45 L HA -0.189 4.151 4.340 -0.001 0.000 0.208 45 L C 2.816 179.697 176.870 0.018 0.000 1.085 45 L CA 1.038 55.909 54.840 0.052 0.000 0.755 45 L CB -0.781 41.318 42.059 0.066 0.000 0.904 45 L HN 0.265 nan 8.230 nan 0.000 0.435 46 A N 0.324 123.120 122.820 -0.041 0.000 1.877 46 A HA -0.215 4.104 4.320 -0.001 0.000 0.216 46 A C 2.064 179.598 177.584 -0.084 0.000 1.186 46 A CA 1.897 53.890 52.037 -0.074 0.000 0.620 46 A CB -0.536 18.393 19.000 -0.119 0.000 0.822 46 A HN 0.405 nan 8.150 nan 0.000 0.443 47 N N -0.028 118.595 118.700 -0.127 0.000 2.142 47 N HA -0.099 4.640 4.740 -0.001 0.000 0.186 47 N C 1.600 177.087 175.510 -0.038 0.000 1.023 47 N CA 1.412 54.397 53.050 -0.108 0.000 0.852 47 N CB -0.290 38.117 38.487 -0.133 0.000 0.998 47 N HN 0.554 nan 8.380 nan 0.000 0.424 48 K N 0.330 120.732 120.400 0.004 0.000 2.217 48 K HA 0.075 4.395 4.320 -0.001 0.000 0.202 48 K C 1.427 177.994 176.600 -0.056 0.000 1.051 48 K CA 0.593 56.903 56.287 0.038 0.000 0.952 48 K CB 0.103 32.720 32.500 0.195 0.000 0.736 48 K HN 0.178 nan 8.250 nan 0.000 0.453 49 L N 0.649 121.844 121.223 -0.047 0.000 2.607 49 L HA 0.199 4.538 4.340 -0.001 0.000 0.228 49 L C 0.754 177.592 176.870 -0.052 0.000 1.123 49 L CA -0.606 54.173 54.840 -0.101 0.000 0.890 49 L CB 0.083 42.106 42.059 -0.059 0.000 1.103 49 L HN -0.011 nan 8.230 nan 0.000 0.468 50 A N 1.152 123.952 122.820 -0.034 0.000 2.492 50 A HA 0.202 4.521 4.320 -0.001 0.000 0.236 50 A C 0.195 177.783 177.584 0.005 0.000 1.078 50 A CA 0.470 52.502 52.037 -0.009 0.000 0.773 50 A CB 0.148 19.133 19.000 -0.026 0.000 1.023 50 A HN 0.425 nan 8.150 nan 0.000 0.504 51 N N 0.626 119.349 118.700 0.040 0.000 2.815 51 N HA 0.199 4.938 4.740 -0.001 0.000 0.253 51 N C -2.818 172.720 175.510 0.047 0.000 1.202 51 N CA -1.028 52.055 53.050 0.055 0.000 0.925 51 N CB 1.657 40.219 38.487 0.125 0.000 1.622 51 N HN 0.058 nan 8.380 nan 0.000 0.497 52 P HA 0.012 nan 4.420 nan 0.000 0.218 52 P C 1.462 178.761 177.300 -0.003 0.000 1.146 52 P CA 1.030 64.136 63.100 0.009 0.000 0.813 52 P CB 0.346 32.049 31.700 0.006 0.000 0.778 53 I N -2.267 118.309 120.570 0.010 0.000 2.286 53 I HA -0.147 4.023 4.170 -0.001 0.000 0.248 53 I C 1.453 177.499 176.117 -0.118 0.000 1.115 53 I CA 1.292 62.557 61.300 -0.059 0.000 1.392 53 I CB -0.139 37.821 38.000 -0.068 0.000 1.065 53 I HN -0.023 nan 8.210 nan 0.000 0.418 54 M N 0.811 120.381 119.600 -0.050 0.000 1.988 54 M HA 0.420 4.900 4.480 -0.001 0.000 0.243 54 M C -2.778 173.532 176.300 0.016 0.000 0.897 54 M CA -1.726 53.544 55.300 -0.050 0.000 0.935 54 M CB 1.280 33.828 32.600 -0.086 0.000 1.956 54 M HN -0.311 nan 8.290 nan 0.000 0.389 55 P HA 0.237 nan 4.420 nan 0.000 0.270 55 P C 0.147 177.436 177.300 -0.019 0.000 1.223 55 P CA 0.054 63.148 63.100 -0.009 0.000 0.785 55 P CB 0.746 32.436 31.700 -0.016 0.000 0.923 56 A N 2.663 125.464 122.820 -0.033 0.000 1.873 56 A HA -0.242 4.077 4.320 -0.001 0.000 0.218 56 A C 2.086 179.634 177.584 -0.060 0.000 1.193 56 A CA 1.896 53.896 52.037 -0.062 0.000 0.629 56 A CB -1.775 17.163 19.000 -0.102 0.000 0.826 56 A HN 0.674 nan 8.150 nan 0.000 0.447 57 I N -0.491 120.052 120.570 -0.044 0.000 2.248 57 I HA -0.266 3.904 4.170 -0.001 0.000 0.248 57 I C 2.392 178.491 176.117 -0.030 0.000 1.107 57 I CA 1.924 63.206 61.300 -0.030 0.000 1.373 57 I CB -0.020 37.973 38.000 -0.012 0.000 1.055 57 I HN 0.298 nan 8.210 nan 0.000 0.418 58 S N 0.424 116.105 115.700 -0.030 0.000 2.387 58 S HA -0.101 4.369 4.470 -0.001 0.000 0.226 58 S C 1.715 176.293 174.600 -0.038 0.000 1.026 58 S CA 0.851 59.031 58.200 -0.033 0.000 0.972 58 S CB -0.238 62.941 63.200 -0.035 0.000 0.814 58 S HN 0.348 nan 8.310 nan 0.000 0.477 59 L N 2.245 123.447 121.223 -0.035 0.000 2.046 59 L HA 0.072 4.412 4.340 -0.001 0.000 0.208 59 L C 2.323 179.149 176.870 -0.072 0.000 1.077 59 L CA 1.613 56.431 54.840 -0.036 0.000 0.747 59 L CB -0.594 41.454 42.059 -0.017 0.000 0.896 59 L HN 0.145 nan 8.230 nan 0.000 0.432 60 R N -0.443 120.011 120.500 -0.077 0.000 2.127 60 R HA -0.177 4.162 4.340 -0.001 0.000 0.238 60 R C 2.068 178.299 176.300 -0.115 0.000 1.134 60 R CA 1.682 57.722 56.100 -0.100 0.000 0.975 60 R CB -0.068 30.190 30.300 -0.069 0.000 0.865 60 R HN 0.545 nan 8.270 nan 0.000 0.447 61 E N 0.022 120.174 120.200 -0.080 0.000 2.106 61 E HA -0.163 4.186 4.350 -0.001 0.000 0.192 61 E C 2.049 178.588 176.600 -0.102 0.000 0.984 61 E CA 1.166 57.520 56.400 -0.076 0.000 0.806 61 E CB -0.056 29.617 29.700 -0.045 0.000 0.750 61 E HN 0.390 nan 8.360 nan 0.000 0.458 62 I N 0.977 121.491 120.570 -0.093 0.000 2.226 62 I HA -0.267 3.902 4.170 -0.001 0.000 0.245 62 I C 2.356 178.361 176.117 -0.187 0.000 1.100 62 I CA 1.025 62.272 61.300 -0.088 0.000 1.374 62 I CB -0.220 37.754 38.000 -0.043 0.000 1.057 62 I HN 0.098 nan 8.210 nan 0.000 0.413 63 I N 0.653 121.065 120.570 -0.262 0.000 2.179 63 I HA -0.267 3.903 4.170 -0.001 0.000 0.242 63 I C 2.447 178.117 176.117 -0.744 0.000 1.088 63 I CA 1.507 62.504 61.300 -0.505 0.000 1.357 63 I CB -0.400 37.307 38.000 -0.488 0.000 1.051 63 I HN 0.229 nan 8.210 nan 0.000 0.409 64 E N 0.365 120.275 120.200 -0.482 0.000 2.118 64 E HA -0.266 4.083 4.350 -0.001 0.000 0.195 64 E C 2.125 178.589 176.600 -0.227 0.000 0.992 64 E CA 1.050 57.247 56.400 -0.338 0.000 0.804 64 E CB -0.112 29.492 29.700 -0.160 0.000 0.741 64 E HN 0.358 nan 8.360 nan 0.000 0.458 65 E N 1.049 121.129 120.200 -0.201 0.000 2.051 65 E HA -0.193 4.156 4.350 -0.001 0.000 0.192 65 E C 2.047 178.521 176.600 -0.210 0.000 0.991 65 E CA 1.221 57.545 56.400 -0.127 0.000 0.799 65 E CB -0.112 29.549 29.700 -0.065 0.000 0.748 65 E HN 0.200 nan 8.360 nan 0.000 0.449 66 A N 0.515 123.069 122.820 -0.443 0.000 1.892 66 A HA -0.202 4.118 4.320 -0.001 0.000 0.218 66 A C 2.290 179.646 177.584 -0.379 0.000 1.188 66 A CA 1.612 53.094 52.037 -0.925 0.000 0.631 66 A CB -1.160 17.239 19.000 -1.003 0.000 0.822 66 A HN 0.489 nan 8.150 nan 0.000 0.447 67 Y N -1.248 118.861 120.300 -0.319 0.000 2.200 67 Y HA -0.247 4.303 4.550 -0.000 0.000 0.290 67 Y C 2.883 178.694 175.900 -0.148 0.000 1.137 67 Y CA 1.102 59.078 58.100 -0.207 0.000 1.163 67 Y CB -0.162 38.200 38.460 -0.164 0.000 0.988 67 Y HN 0.456 nan 8.280 nan 0.000 0.518 68 Q N 0.637 120.464 119.800 0.045 0.000 2.050 68 Q HA -0.155 4.185 4.340 -0.001 0.000 0.202 68 Q C 2.192 178.199 176.000 0.011 0.000 0.980 68 Q CA 2.265 58.077 55.803 0.015 0.000 0.840 68 Q CB -0.333 28.405 28.738 -0.001 0.000 0.898 68 Q HN 0.186 nan 8.270 nan 0.000 0.424 69 S N 0.325 116.028 115.700 0.004 0.000 2.338 69 S HA -0.056 4.414 4.470 -0.001 0.000 0.218 69 S C 0.640 175.278 174.600 0.064 0.000 1.032 69 S CA 1.190 59.422 58.200 0.054 0.000 0.999 69 S CB -0.202 63.082 63.200 0.140 0.000 0.905 69 S HN 0.429 nan 8.310 nan 0.000 0.439 70 N N 1.028 119.757 118.700 0.048 0.000 2.706 70 N HA 0.354 5.094 4.740 -0.001 0.000 0.240 70 N C -2.526 172.990 175.510 0.010 0.000 1.039 70 N CA -2.246 50.840 53.050 0.061 0.000 0.888 70 N CB 1.425 39.991 38.487 0.132 0.000 1.128 70 N HN -0.084 nan 8.380 nan 0.000 0.512 71 P HA -0.116 nan 4.420 nan 0.000 0.220 71 P C 1.042 178.291 177.300 -0.086 0.000 1.148 71 P CA 0.990 64.054 63.100 -0.060 0.000 0.803 71 P CB 0.192 31.865 31.700 -0.045 0.000 0.782 72 S N -0.758 114.922 115.700 -0.034 0.000 2.440 72 S HA -0.157 4.313 4.470 -0.001 0.000 0.238 72 S C 1.886 176.462 174.600 -0.041 0.000 1.010 72 S CA 0.945 59.134 58.200 -0.019 0.000 0.972 72 S CB -1.648 61.571 63.200 0.032 0.000 0.774 72 S HN 0.119 nan 8.310 nan 0.000 0.501 73 I N 1.470 122.002 120.570 -0.064 0.000 2.264 73 I HA -0.184 3.986 4.170 -0.001 0.000 0.248 73 I C 2.293 178.272 176.117 -0.230 0.000 1.111 73 I CA 1.487 62.728 61.300 -0.099 0.000 1.382 73 I CB -0.476 37.483 38.000 -0.067 0.000 1.060 73 I HN 0.314 nan 8.210 nan 0.000 0.418 74 I N 0.261 120.618 120.570 -0.355 0.000 2.406 74 I HA -0.219 3.950 4.170 -0.001 0.000 0.249 74 I C 2.033 178.028 176.117 -0.202 0.000 1.122 74 I CA 0.995 62.055 61.300 -0.400 0.000 1.431 74 I CB -0.537 37.170 38.000 -0.488 0.000 1.087 74 I HN 0.199 nan 8.210 nan 0.000 0.424 75 D N 0.915 121.230 120.400 -0.142 0.000 2.123 75 D HA -0.187 4.452 4.640 -0.001 0.000 0.196 75 D C 2.302 178.567 176.300 -0.059 0.000 0.992 75 D CA 1.424 55.369 54.000 -0.092 0.000 0.833 75 D CB -0.436 40.322 40.800 -0.070 0.000 0.954 75 D HN 0.383 nan 8.370 nan 0.000 0.455 76 C N 1.285 120.570 119.300 -0.024 0.000 2.429 76 C HA -0.069 4.390 4.460 -0.001 0.000 0.277 76 C C 3.000 178.009 174.990 0.031 0.000 1.262 76 C CA 0.742 59.786 59.018 0.043 0.000 1.733 76 C CB -1.033 26.757 27.740 0.084 0.000 2.010 76 C HN 0.385 nan 8.230 nan 0.000 0.483 77 A N 0.512 123.327 122.820 -0.007 0.000 1.940 77 A HA 0.007 4.326 4.320 -0.001 0.000 0.219 77 A C 2.357 180.048 177.584 0.179 0.000 1.176 77 A CA 2.182 54.269 52.037 0.083 0.000 0.631 77 A CB -0.856 18.153 19.000 0.016 0.000 0.814 77 A HN 0.592 nan 8.150 nan 0.000 0.446 78 A N -0.951 121.906 122.820 0.062 0.000 1.877 78 A HA -0.168 4.152 4.320 -0.001 0.000 0.216 78 A C 2.332 179.957 177.584 0.069 0.000 1.186 78 A CA 1.692 53.766 52.037 0.061 0.000 0.620 78 A CB -1.290 17.708 19.000 -0.003 0.000 0.822 78 A HN 0.609 nan 8.150 nan 0.000 0.443 79 C N -0.269 119.045 119.300 0.023 0.000 2.432 79 C HA -0.095 4.364 4.460 -0.001 0.000 0.277 79 C C 2.354 177.373 174.990 0.048 0.000 1.249 79 C CA 1.027 60.046 59.018 0.002 0.000 1.725 79 C CB -1.240 26.446 27.740 -0.090 0.000 2.028 79 C HN 0.613 nan 8.230 nan 0.000 0.477 80 D N 0.919 121.380 120.400 0.102 0.000 2.158 80 D HA -0.108 4.532 4.640 -0.001 0.000 0.197 80 D C 1.876 178.236 176.300 0.101 0.000 0.995 80 D CA 1.131 55.211 54.000 0.134 0.000 0.846 80 D CB -0.427 40.505 40.800 0.220 0.000 0.941 80 D HN 0.490 nan 8.370 nan 0.000 0.456 81 I N 0.633 121.258 120.570 0.091 0.000 2.179 81 I HA -0.315 3.855 4.170 -0.001 0.000 0.242 81 I C 2.994 179.046 176.117 -0.108 0.000 1.088 81 I CA 1.562 62.811 61.300 -0.086 0.000 1.357 81 I CB -0.582 37.409 38.000 -0.015 0.000 1.051 81 I HN 0.065 nan 8.210 nan 0.000 0.409 82 Q N 0.804 120.600 119.800 -0.006 0.000 2.124 82 Q HA -0.155 4.184 4.340 -0.001 0.000 0.202 82 Q C 2.384 178.119 176.000 -0.442 0.000 0.977 82 Q CA 1.804 57.486 55.803 -0.202 0.000 0.850 82 Q CB -1.087 27.650 28.738 -0.002 0.000 0.901 82 Q HN 0.646 nan 8.270 nan 0.000 0.429 83 A N 0.104 122.812 122.820 -0.187 0.000 1.883 83 A HA -0.035 4.284 4.320 -0.001 0.000 0.217 83 A C 2.574 180.081 177.584 -0.128 0.000 1.186 83 A CA 1.856 53.828 52.037 -0.109 0.000 0.624 83 A CB -0.621 18.369 19.000 -0.017 0.000 0.822 83 A HN 0.592 nan 8.150 nan 0.000 0.444 84 V N 0.034 119.856 119.914 -0.155 0.000 2.358 84 V HA -0.204 3.916 4.120 -0.001 0.000 0.246 84 V C 2.735 178.696 176.094 -0.222 0.000 1.047 84 V CA 2.020 64.224 62.300 -0.159 0.000 1.035 84 V CB -0.836 30.887 31.823 -0.167 0.000 0.658 84 V HN 0.505 nan 8.190 nan 0.000 0.452 85 R N 0.060 120.332 120.500 -0.381 0.000 2.091 85 R HA -0.159 4.181 4.340 -0.001 0.000 0.238 85 R C 2.142 178.301 176.300 -0.235 0.000 1.136 85 R CA 1.969 57.760 56.100 -0.515 0.000 0.959 85 R CB -0.751 28.866 30.300 -1.138 0.000 0.856 85 R HN 0.721 nan 8.270 nan 0.000 0.437 86 H N -1.556 117.358 119.070 -0.259 0.000 2.512 86 H HA 0.132 4.687 4.556 -0.000 0.000 0.279 86 H C 1.618 176.888 175.328 -0.096 0.000 0.999 86 H CA 0.467 56.423 56.048 -0.152 0.000 1.283 86 H CB 0.461 30.172 29.762 -0.085 0.000 1.421 86 H HN 0.114 nan 8.280 nan 0.000 0.554 87 R N -0.045 120.471 120.500 0.026 0.000 2.307 87 R HA 0.028 4.368 4.340 -0.001 0.000 0.200 87 R C -0.167 176.117 176.300 -0.027 0.000 0.893 87 R CA 0.019 56.123 56.100 0.006 0.000 1.042 87 R CB 0.759 31.067 30.300 0.012 0.000 1.059 87 R HN 0.031 nan 8.270 nan 0.000 0.530 88 D N 1.503 121.867 120.400 -0.060 0.000 2.443 88 D HA 0.151 4.791 4.640 -0.001 0.000 0.221 88 D C -1.864 174.397 176.300 -0.065 0.000 1.097 88 D CA -2.572 51.386 54.000 -0.070 0.000 0.865 88 D CB 1.719 42.458 40.800 -0.102 0.000 1.034 88 D HN -0.158 nan 8.370 nan 0.000 0.511 89 P HA -0.074 nan 4.420 nan 0.000 0.221 89 P C 0.827 178.106 177.300 -0.036 0.000 1.145 89 P CA 0.741 63.819 63.100 -0.036 0.000 0.795 89 P CB 0.299 31.988 31.700 -0.018 0.000 0.775 90 A N -0.937 121.866 122.820 -0.030 0.000 2.067 90 A HA 0.046 4.366 4.320 -0.001 0.000 0.217 90 A C 1.037 178.600 177.584 -0.036 0.000 1.156 90 A CA 0.450 52.477 52.037 -0.017 0.000 0.683 90 A CB -0.719 18.288 19.000 0.012 0.000 0.808 90 A HN 0.051 nan 8.150 nan 0.000 0.455 91 V N 1.252 121.124 119.914 -0.070 0.000 2.455 91 V HA 0.124 4.243 4.120 -0.001 0.000 0.273 91 V C 0.544 176.562 176.094 -0.126 0.000 1.045 91 V CA 0.156 62.397 62.300 -0.100 0.000 0.976 91 V CB 0.799 32.529 31.823 -0.154 0.000 0.993 91 V HN 0.610 nan 8.190 nan 0.000 0.475 92 E N 4.313 124.453 120.200 -0.101 0.000 2.539 92 E HA 0.333 4.683 4.350 -0.001 0.000 0.215 92 E C -0.466 176.060 176.600 -0.123 0.000 0.965 92 E CA -0.016 56.321 56.400 -0.104 0.000 1.019 92 E CB 0.820 30.490 29.700 -0.049 0.000 1.059 92 E HN 0.534 nan 8.360 nan 0.000 0.496 93 L N -0.253 120.897 121.223 -0.122 0.000 2.381 93 L HA 0.330 4.670 4.340 -0.001 0.000 0.268 93 L C -0.126 176.677 176.870 -0.112 0.000 0.997 93 L CA -0.919 53.881 54.840 -0.067 0.000 0.818 93 L CB 1.342 43.417 42.059 0.026 0.000 1.310 93 L HN 0.058 nan 8.230 nan 0.000 0.416 94 W N 0.180 121.409 121.300 -0.117 0.000 2.465 94 W HA -0.121 4.539 4.660 -0.001 0.000 0.268 94 W C 2.436 178.877 176.519 -0.129 0.000 1.242 94 W CA 1.045 58.307 57.345 -0.139 0.000 1.248 94 W CB -0.048 29.333 29.460 -0.132 0.000 1.118 94 W HN 0.701 nan 8.180 nan 0.000 0.587 95 S N -2.173 113.594 115.700 0.113 0.000 2.478 95 S HA -0.056 4.413 4.470 -0.001 0.000 0.222 95 S C 1.595 176.168 174.600 -0.046 0.000 1.008 95 S CA 1.141 59.361 58.200 0.032 0.000 0.928 95 S CB -0.704 62.513 63.200 0.029 0.000 0.781 95 S HN 0.090 nan 8.310 nan 0.000 0.518 96 T N 3.886 118.438 114.554 -0.004 0.000 2.665 96 T HA -0.026 4.323 4.350 -0.001 0.000 0.268 96 T C -0.682 173.959 174.700 -0.098 0.000 1.035 96 T CA 1.828 63.959 62.100 0.050 0.000 1.151 96 T CB -1.377 67.553 68.868 0.103 0.000 0.862 96 T HN 0.395 nan 8.240 nan 0.000 0.438 97 P HA -0.023 nan 4.420 nan 0.000 0.215 97 P C 1.679 178.590 177.300 -0.648 0.000 1.157 97 P CA 0.582 63.397 63.100 -0.475 0.000 0.863 97 P CB -0.166 31.150 31.700 -0.640 0.000 0.787 98 L N -0.984 119.900 121.223 -0.566 0.000 2.012 98 L HA -0.154 4.185 4.340 -0.001 0.000 0.210 98 L C 2.049 178.989 176.870 0.116 0.000 1.073 98 L CA 1.978 56.669 54.840 -0.248 0.000 0.748 98 L CB -1.221 40.800 42.059 -0.064 0.000 0.891 98 L HN -0.118 nan 8.230 nan 0.000 0.431 99 L N -2.359 118.794 121.223 -0.116 0.000 2.162 99 L HA -0.065 4.275 4.340 -0.001 0.000 0.205 99 L C 1.510 178.294 176.870 -0.144 0.000 1.086 99 L CA 0.962 55.660 54.840 -0.237 0.000 0.778 99 L CB -0.326 41.219 42.059 -0.857 0.000 0.928 99 L HN 0.271 nan 8.230 nan 0.000 0.446 100 Y N -1.509 118.951 120.300 0.266 0.000 2.499 100 Y HA 0.337 4.886 4.550 -0.001 0.000 0.253 100 Y C 0.550 176.477 175.900 0.045 0.000 1.105 100 Y CA -0.617 57.621 58.100 0.229 0.000 1.240 100 Y CB 0.616 39.172 38.460 0.160 0.000 1.289 100 Y HN -0.117 nan 8.280 nan 0.000 0.534 101 L N 3.590 124.724 121.223 -0.148 0.000 2.268 101 L HA 0.222 4.561 4.340 -0.001 0.000 0.289 101 L C 1.385 178.020 176.870 -0.393 0.000 1.064 101 L CA -0.261 54.471 54.840 -0.179 0.000 0.824 101 L CB 1.180 43.156 42.059 -0.139 0.000 1.202 101 L HN 0.284 nan 8.230 nan 0.000 0.433 102 K N 2.276 122.618 120.400 -0.097 0.000 2.147 102 K HA -0.125 4.195 4.320 -0.001 0.000 0.205 102 K C 1.587 178.074 176.600 -0.189 0.000 1.049 102 K CA 1.434 57.660 56.287 -0.102 0.000 0.936 102 K CB -0.152 32.466 32.500 0.196 0.000 0.722 102 K HN 0.673 nan 8.250 nan 0.000 0.446 103 G N 1.350 110.130 108.800 -0.033 0.000 2.421 103 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.216 103 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.216 103 G C 1.307 176.160 174.900 -0.077 0.000 1.171 103 G CA 0.758 45.898 45.100 0.066 0.000 0.775 103 G HN 0.434 nan 8.290 nan 0.000 0.543 104 F N 1.341 121.129 119.950 -0.270 0.000 2.171 104 F HA -0.060 4.466 4.527 -0.001 0.000 0.300 104 F C 2.602 178.239 175.800 -0.271 0.000 1.090 104 F CA 2.004 59.832 58.000 -0.287 0.000 1.293 104 F CB -0.395 38.434 39.000 -0.284 0.000 1.013 104 F HN 0.348 nan 8.300 nan 0.000 0.486 105 H N -0.497 118.354 119.070 -0.365 0.000 2.387 105 H HA -0.069 4.487 4.556 -0.000 0.000 0.299 105 H C 2.408 177.313 175.328 -0.705 0.000 1.090 105 H CA 0.749 56.395 56.048 -0.669 0.000 1.332 105 H CB -0.308 28.847 29.762 -1.012 0.000 1.386 105 H HN 0.398 nan 8.280 nan 0.000 0.516 106 A N 1.065 123.579 122.820 -0.509 0.000 1.902 106 A HA -0.141 4.178 4.320 -0.001 0.000 0.217 106 A C 2.354 179.907 177.584 -0.051 0.000 1.181 106 A CA 1.365 53.369 52.037 -0.055 0.000 0.623 106 A CB -0.632 18.448 19.000 0.133 0.000 0.818 106 A HN 0.313 nan 8.150 nan 0.000 0.443 107 I N -0.354 120.047 120.570 -0.281 0.000 2.179 107 I HA -0.266 3.904 4.170 -0.001 0.000 0.242 107 I C 2.527 178.559 176.117 -0.142 0.000 1.088 107 I CA 1.238 62.352 61.300 -0.310 0.000 1.357 107 I CB -0.341 37.312 38.000 -0.578 0.000 1.051 107 I HN 0.307 nan 8.210 nan 0.000 0.409 108 Q N 0.275 119.879 119.800 -0.327 0.000 2.224 108 Q HA -0.077 4.263 4.340 -0.001 0.000 0.203 108 Q C 2.366 178.336 176.000 -0.050 0.000 0.970 108 Q CA 1.255 56.922 55.803 -0.227 0.000 0.865 108 Q CB -0.593 27.905 28.738 -0.400 0.000 0.922 108 Q HN 0.421 nan 8.270 nan 0.000 0.445 109 S N 0.747 116.452 115.700 0.010 0.000 2.368 109 S HA -0.137 4.332 4.470 -0.001 0.000 0.224 109 S C 1.735 176.398 174.600 0.104 0.000 1.029 109 S CA 1.015 59.283 58.200 0.113 0.000 0.988 109 S CB -0.430 62.934 63.200 0.273 0.000 0.838 109 S HN 0.564 nan 8.310 nan 0.000 0.462 110 Y N 2.800 123.120 120.300 0.032 0.000 2.207 110 Y HA -0.098 4.452 4.550 -0.001 0.000 0.287 110 Y C 2.059 178.001 175.900 0.070 0.000 1.156 110 Y CA 1.310 59.432 58.100 0.036 0.000 1.182 110 Y CB -0.337 38.119 38.460 -0.008 0.000 0.979 110 Y HN 0.039 nan 8.280 nan 0.000 0.521 111 R N 0.215 120.491 120.500 -0.374 0.000 2.152 111 R HA -0.112 4.227 4.340 -0.001 0.000 0.232 111 R C 2.148 178.358 176.300 -0.150 0.000 1.117 111 R CA 1.828 57.686 56.100 -0.403 0.000 0.981 111 R CB -0.405 29.830 30.300 -0.108 0.000 0.870 111 R HN 0.458 nan 8.270 nan 0.000 0.451 112 I N 0.189 120.727 120.570 -0.055 0.000 2.333 112 I HA -0.205 3.965 4.170 -0.001 0.000 0.246 112 I C 2.608 178.771 176.117 0.077 0.000 1.106 112 I CA 1.446 62.767 61.300 0.035 0.000 1.411 112 I CB -0.350 37.660 38.000 0.016 0.000 1.082 112 I HN 0.250 nan 8.210 nan 0.000 0.420 113 T N -2.444 112.124 114.554 0.024 0.000 2.867 113 T HA -0.251 4.099 4.350 -0.001 0.000 0.268 113 T C 1.885 176.632 174.700 0.078 0.000 1.057 113 T CA 1.457 63.600 62.100 0.072 0.000 1.136 113 T CB -0.516 68.395 68.868 0.071 0.000 0.874 113 T HN 0.353 nan 8.240 nan 0.000 0.466 114 H N 0.073 119.029 119.070 -0.190 0.000 2.326 114 H HA -0.031 4.525 4.556 -0.001 0.000 0.301 114 H C 1.966 177.315 175.328 0.035 0.000 1.081 114 H CA 1.837 57.786 56.048 -0.165 0.000 1.334 114 H CB -0.777 28.661 29.762 -0.540 0.000 1.385 114 H HN 0.524 nan 8.280 nan 0.000 0.504 115 Y N 0.485 120.724 120.300 -0.102 0.000 2.128 115 Y HA -0.221 4.329 4.550 -0.001 0.000 0.284 115 Y C 2.195 178.073 175.900 -0.037 0.000 1.154 115 Y CA 1.919 59.975 58.100 -0.074 0.000 1.149 115 Y CB -0.464 37.982 38.460 -0.024 0.000 0.976 115 Y HN 0.211 nan 8.280 nan 0.000 0.505 116 L N -0.843 120.416 121.223 0.059 0.000 2.017 116 L HA -0.267 4.073 4.340 -0.001 0.000 0.208 116 L C 2.563 179.420 176.870 -0.022 0.000 1.073 116 L CA 1.533 56.377 54.840 0.008 0.000 0.745 116 L CB -0.936 41.196 42.059 0.121 0.000 0.894 116 L HN 0.539 nan 8.230 nan 0.000 0.432 117 W N 1.600 122.816 121.300 -0.140 0.000 2.342 117 W HA -0.208 4.451 4.660 -0.000 0.000 0.297 117 W C 1.598 178.005 176.519 -0.187 0.000 1.213 117 W CA 1.484 58.753 57.345 -0.126 0.000 1.251 117 W CB -0.216 29.195 29.460 -0.081 0.000 1.136 117 W HN 0.271 nan 8.180 nan 0.000 0.526 118 N N 0.369 119.020 118.700 -0.081 0.000 2.398 118 N HA -0.051 4.688 4.740 -0.001 0.000 0.188 118 N C 0.866 176.210 175.510 -0.276 0.000 1.122 118 N CA 0.736 53.677 53.050 -0.181 0.000 0.866 118 N CB -0.124 38.238 38.487 -0.209 0.000 0.970 118 N HN 0.248 nan 8.380 nan 0.000 0.462 119 Q N 0.099 119.704 119.800 -0.325 0.000 2.175 119 Q HA 0.146 4.486 4.340 -0.001 0.000 0.225 119 Q C -0.206 175.662 176.000 -0.220 0.000 0.837 119 Q CA -0.234 55.383 55.803 -0.309 0.000 1.032 119 Q CB -0.117 28.380 28.738 -0.402 0.000 1.137 119 Q HN 0.118 nan 8.270 nan 0.000 0.483 120 N N 1.509 120.062 118.700 -0.243 0.000 2.754 120 N HA -0.195 4.545 4.740 -0.001 0.000 0.248 120 N C -0.963 174.426 175.510 -0.202 0.000 1.093 120 N CA 0.542 53.449 53.050 -0.238 0.000 0.699 120 N CB -0.666 37.716 38.487 -0.175 0.000 1.016 120 N HN 0.228 nan 8.380 nan 0.000 0.552 121 R N 0.269 120.656 120.500 -0.188 0.000 2.983 121 R HA 0.155 4.495 4.340 -0.001 0.000 0.300 121 R C 1.274 177.522 176.300 -0.086 0.000 1.367 121 R CA -0.371 55.663 56.100 -0.111 0.000 1.564 121 R CB 0.518 30.785 30.300 -0.056 0.000 1.314 121 R HN 0.230 nan 8.270 nan 0.000 0.622 122 K N 0.344 120.632 120.400 -0.188 0.000 2.032 122 K HA -0.144 4.175 4.320 -0.001 0.000 0.209 122 K C 1.406 178.018 176.600 0.020 0.000 1.048 122 K CA 1.882 58.064 56.287 -0.175 0.000 0.927 122 K CB 0.134 32.419 32.500 -0.358 0.000 0.712 122 K HN 0.133 nan 8.250 nan 0.000 0.441 123 S N 1.058 116.756 115.700 -0.003 0.000 2.351 123 S HA -0.174 4.296 4.470 -0.001 0.000 0.220 123 S C 1.765 176.424 174.600 0.099 0.000 1.035 123 S CA 1.445 59.672 58.200 0.044 0.000 1.031 123 S CB -0.407 62.796 63.200 0.004 0.000 0.928 123 S HN 0.326 nan 8.310 nan 0.000 0.433 124 L N 1.753 123.018 121.223 0.070 0.000 2.079 124 L HA -0.046 4.294 4.340 -0.001 0.000 0.210 124 L C 2.310 179.292 176.870 0.187 0.000 1.081 124 L CA 1.926 56.837 54.840 0.118 0.000 0.752 124 L CB -1.023 41.070 42.059 0.057 0.000 0.896 124 L HN 0.267 nan 8.230 nan 0.000 0.433 125 A N -0.856 122.063 122.820 0.166 0.000 1.933 125 A HA -0.138 4.181 4.320 -0.001 0.000 0.218 125 A C 2.225 179.906 177.584 0.162 0.000 1.175 125 A CA 1.858 54.014 52.037 0.198 0.000 0.628 125 A CB -0.753 18.442 19.000 0.325 0.000 0.814 125 A HN 0.501 nan 8.150 nan 0.000 0.444 126 L N -2.205 119.123 121.223 0.176 0.000 2.156 126 L HA -0.114 4.225 4.340 -0.001 0.000 0.208 126 L C 2.535 179.457 176.870 0.086 0.000 1.095 126 L CA 1.371 56.277 54.840 0.110 0.000 0.770 126 L CB -0.617 41.522 42.059 0.133 0.000 0.914 126 L HN 0.597 nan 8.230 nan 0.000 0.439 127 Y N 1.016 121.332 120.300 0.026 0.000 2.145 127 Y HA -0.223 4.327 4.550 -0.001 0.000 0.286 127 Y C 2.227 178.128 175.900 0.001 0.000 1.145 127 Y CA 1.566 59.671 58.100 0.009 0.000 1.148 127 Y CB -0.211 38.252 38.460 0.004 0.000 0.981 127 Y HN -0.013 nan 8.280 nan 0.000 0.507 128 L N 0.439 121.633 121.223 -0.048 0.000 2.217 128 L HA -0.179 4.160 4.340 -0.001 0.000 0.211 128 L C 2.652 179.455 176.870 -0.113 0.000 1.107 128 L CA 1.460 56.220 54.840 -0.133 0.000 0.783 128 L CB -0.666 41.418 42.059 0.041 0.000 0.919 128 L HN 0.365 nan 8.230 nan 0.000 0.442 129 Q N 0.993 120.756 119.800 -0.061 0.000 2.096 129 Q HA -0.279 4.061 4.340 -0.001 0.000 0.204 129 Q C 1.949 177.896 176.000 -0.089 0.000 0.982 129 Q CA 2.307 58.079 55.803 -0.052 0.000 0.850 129 Q CB -0.034 28.659 28.738 -0.075 0.000 0.901 129 Q HN 0.480 nan 8.270 nan 0.000 0.422 130 N N -0.653 117.964 118.700 -0.139 0.000 2.142 130 N HA -0.178 4.562 4.740 -0.001 0.000 0.186 130 N C 1.821 177.197 175.510 -0.223 0.000 1.023 130 N CA 1.318 54.273 53.050 -0.157 0.000 0.852 130 N CB 0.020 38.415 38.487 -0.153 0.000 0.998 130 N HN 0.197 nan 8.380 nan 0.000 0.424 131 Q N 0.410 120.000 119.800 -0.349 0.000 2.096 131 Q HA -0.108 4.231 4.340 -0.001 0.000 0.204 131 Q C 2.185 177.989 176.000 -0.327 0.000 0.982 131 Q CA 1.223 56.806 55.803 -0.367 0.000 0.850 131 Q CB -0.388 28.078 28.738 -0.453 0.000 0.901 131 Q HN 0.585 nan 8.270 nan 0.000 0.422 132 I N -0.116 120.315 120.570 -0.231 0.000 2.315 132 I HA -0.214 3.955 4.170 -0.001 0.000 0.248 132 I C 2.455 178.516 176.117 -0.092 0.000 1.117 132 I CA 0.945 62.151 61.300 -0.156 0.000 1.404 132 I CB -0.304 37.748 38.000 0.087 0.000 1.071 132 I HN 0.086 nan 8.210 nan 0.000 0.419 133 S N 0.214 115.873 115.700 -0.069 0.000 2.423 133 S HA -0.084 4.386 4.470 -0.001 0.000 0.231 133 S C 1.965 176.529 174.600 -0.060 0.000 1.014 133 S CA 0.931 59.115 58.200 -0.027 0.000 0.965 133 S CB -0.025 63.157 63.200 -0.030 0.000 0.785 133 S HN 0.225 nan 8.310 nan 0.000 0.495 134 V N 1.267 121.101 119.914 -0.134 0.000 2.379 134 V HA 0.098 4.218 4.120 -0.001 0.000 0.243 134 V C 2.722 178.713 176.094 -0.173 0.000 1.035 134 V CA 1.463 63.683 62.300 -0.134 0.000 1.035 134 V CB -0.989 30.744 31.823 -0.150 0.000 0.673 134 V HN 0.536 nan 8.190 nan 0.000 0.457 135 A N -0.734 121.872 122.820 -0.356 0.000 1.929 135 A HA 0.003 4.322 4.320 -0.001 0.000 0.216 135 A C 1.865 179.261 177.584 -0.314 0.000 1.176 135 A CA 1.463 53.196 52.037 -0.506 0.000 0.628 135 A CB -0.390 18.000 19.000 -1.017 0.000 0.816 135 A HN 0.573 nan 8.150 nan 0.000 0.444 136 F N -1.145 118.841 119.950 0.061 0.000 2.728 136 F HA 0.178 4.704 4.527 -0.000 0.000 0.314 136 F C 0.052 175.899 175.800 0.079 0.000 1.094 136 F CA -0.099 57.957 58.000 0.093 0.000 1.217 136 F CB 0.625 39.698 39.000 0.122 0.000 1.056 136 F HN 0.100 nan 8.300 nan 0.000 0.577 137 D N 1.152 121.653 120.400 0.168 0.000 2.981 137 D HA -0.133 4.507 4.640 -0.001 0.000 0.223 137 D C -0.594 175.778 176.300 0.120 0.000 1.151 137 D CA 0.384 54.451 54.000 0.112 0.000 0.827 137 D CB -1.599 39.265 40.800 0.107 0.000 1.101 137 D HN 0.086 nan 8.370 nan 0.000 0.426 138 V N 0.669 120.679 119.914 0.161 0.000 2.588 138 V HA 0.403 4.522 4.120 -0.001 0.000 0.304 138 V C -0.131 176.031 176.094 0.115 0.000 1.042 138 V CA -0.730 61.660 62.300 0.150 0.000 0.877 138 V CB 2.579 34.553 31.823 0.252 0.000 0.996 138 V HN -0.007 nan 8.190 nan 0.000 0.425 139 D N 4.819 125.257 120.400 0.063 0.000 2.471 139 D HA 0.520 5.159 4.640 -0.001 0.000 0.245 139 D C -0.965 175.351 176.300 0.026 0.000 1.116 139 D CA -0.176 53.847 54.000 0.038 0.000 0.853 139 D CB 1.251 42.060 40.800 0.015 0.000 1.123 139 D HN 0.437 nan 8.370 nan 0.000 0.540 140 I N 3.342 123.936 120.570 0.040 0.000 2.418 140 I HA 0.176 4.346 4.170 -0.001 0.000 0.287 140 I C 0.020 176.150 176.117 0.023 0.000 1.008 140 I CA -1.044 60.264 61.300 0.013 0.000 1.104 140 I CB 1.718 39.727 38.000 0.015 0.000 1.264 140 I HN 0.398 nan 8.210 nan 0.000 0.438 141 H N 8.145 127.149 119.070 -0.109 0.000 2.928 141 H HA 0.071 4.627 4.556 -0.001 0.000 0.338 141 H C -1.776 173.473 175.328 -0.131 0.000 1.047 141 H CA -0.497 55.460 56.048 -0.152 0.000 1.435 141 H CB 1.144 30.764 29.762 -0.236 0.000 1.428 141 H HN 0.314 nan 8.280 nan 0.000 0.590 142 P HA -0.165 nan 4.420 nan 0.000 0.220 142 P C 0.367 177.586 177.300 -0.136 0.000 1.144 142 P CA 1.830 64.808 63.100 -0.203 0.000 0.800 142 P CB 0.195 31.712 31.700 -0.304 0.000 0.772 143 A N -1.269 121.384 122.820 -0.279 0.000 2.251 143 A HA 0.423 4.743 4.320 -0.001 0.000 0.209 143 A C 1.141 178.758 177.584 0.054 0.000 1.187 143 A CA 0.124 52.046 52.037 -0.192 0.000 0.823 143 A CB -0.897 17.893 19.000 -0.352 0.000 0.846 143 A HN 0.205 nan 8.150 nan 0.000 0.486 144 A N 0.449 123.297 122.820 0.046 0.000 2.425 144 A HA 0.440 4.759 4.320 -0.001 0.000 0.242 144 A C 0.198 177.721 177.584 -0.101 0.000 1.077 144 A CA 0.032 52.027 52.037 -0.069 0.000 0.781 144 A CB 0.105 18.997 19.000 -0.180 0.000 1.020 144 A HN 0.408 nan 8.150 nan 0.000 0.494 145 K N 1.543 121.868 120.400 -0.125 0.000 2.316 145 K HA 0.570 4.890 4.320 -0.001 0.000 0.267 145 K C -1.252 175.262 176.600 -0.144 0.000 1.025 145 K CA 0.189 56.394 56.287 -0.136 0.000 0.896 145 K CB 1.171 33.646 32.500 -0.041 0.000 1.124 145 K HN 0.602 nan 8.250 nan 0.000 0.451 146 I N 1.646 122.141 120.570 -0.124 0.000 2.545 146 I HA 0.307 4.477 4.170 -0.001 0.000 0.292 146 I C 0.737 176.814 176.117 -0.067 0.000 1.040 146 I CA -0.820 60.398 61.300 -0.137 0.000 1.068 146 I CB 2.101 39.920 38.000 -0.302 0.000 1.251 146 I HN 0.686 nan 8.210 nan 0.000 0.424 147 G N 4.058 112.790 108.800 -0.113 0.000 2.666 147 G HA2 0.330 4.289 3.960 -0.001 0.000 0.207 147 G HA3 0.330 4.289 3.960 -0.001 0.000 0.207 147 G C -0.311 174.519 174.900 -0.117 0.000 1.481 147 G CA -0.242 44.749 45.100 -0.182 0.000 1.071 147 G HN 0.780 nan 8.290 nan 0.000 0.572 148 H N -3.403 115.660 119.070 -0.012 0.000 2.737 148 H HA 0.501 5.056 4.556 -0.001 0.000 0.358 148 H C 0.664 175.986 175.328 -0.011 0.000 1.187 148 H CA -0.629 55.412 56.048 -0.012 0.000 1.221 148 H CB 1.369 31.131 29.762 -0.000 0.000 1.799 148 H HN 1.346 nan 8.280 nan 0.000 0.568 149 G N 0.967 109.892 108.800 0.208 0.000 2.198 149 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.257 149 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.257 149 G C -0.255 174.684 174.900 0.065 0.000 1.042 149 G CA 0.201 45.375 45.100 0.122 0.000 0.791 149 G HN 0.485 nan 8.290 nan 0.000 0.502 150 I N 0.127 120.714 120.570 0.027 0.000 2.385 150 I HA 0.622 4.792 4.170 -0.001 0.000 0.294 150 I C 0.543 176.645 176.117 -0.025 0.000 0.988 150 I CA -1.027 60.264 61.300 -0.015 0.000 1.265 150 I CB 1.519 39.453 38.000 -0.110 0.000 1.388 150 I HN 0.285 nan 8.210 nan 0.000 0.480 151 M N 6.526 126.165 119.600 0.064 0.000 2.259 151 M HA 0.454 4.934 4.480 -0.001 0.000 0.304 151 M C -1.865 174.650 176.300 0.358 0.000 1.019 151 M CA -0.275 55.087 55.300 0.103 0.000 0.922 151 M CB 1.564 34.197 32.600 0.054 0.000 1.600 151 M HN 0.405 nan 8.290 nan 0.000 0.433 152 F N 3.329 123.256 119.950 -0.038 0.000 2.310 152 F HA 0.230 4.757 4.527 -0.001 0.000 0.365 152 F C 0.176 175.935 175.800 -0.068 0.000 1.080 152 F CA -1.154 56.818 58.000 -0.046 0.000 1.187 152 F CB 0.584 39.560 39.000 -0.040 0.000 1.465 152 F HN 0.560 nan 8.300 nan 0.000 0.496 153 D N 2.984 123.413 120.400 0.048 0.000 2.383 153 D HA 0.041 4.681 4.640 -0.001 0.000 0.252 153 D C 0.966 177.163 176.300 -0.171 0.000 1.166 153 D CA 1.058 54.950 54.000 -0.179 0.000 0.879 153 D CB 0.319 40.957 40.800 -0.270 0.000 1.164 153 D HN 0.530 nan 8.370 nan 0.000 0.462 154 H N 3.484 122.585 119.070 0.053 0.000 4.988 154 H HA -0.390 4.166 4.556 -0.001 0.000 0.062 154 H C 1.486 176.852 175.328 0.062 0.000 0.573 154 H CA 2.495 58.572 56.048 0.047 0.000 0.989 154 H CB -1.687 28.092 29.762 0.028 0.000 0.461 154 H HN 0.725 nan 8.280 nan 0.000 0.781 155 A N -0.620 122.298 122.820 0.164 0.000 4.159 155 A HA -0.296 4.023 4.320 -0.001 0.000 0.263 155 A C 1.087 178.721 177.584 0.084 0.000 0.889 155 A CA 2.312 54.413 52.037 0.107 0.000 1.227 155 A CB -2.446 16.660 19.000 0.176 0.000 1.051 155 A HN 0.781 nan 8.150 nan 0.000 0.820 156 T N 0.242 114.857 114.554 0.102 0.000 2.866 156 T HA 0.447 4.796 4.350 -0.001 0.000 0.293 156 T C 1.778 176.500 174.700 0.036 0.000 1.005 156 T CA 1.759 63.905 62.100 0.077 0.000 1.162 156 T CB 0.502 69.410 68.868 0.066 0.000 0.968 156 T HN 2.296 nan 8.240 nan 0.000 0.530 157 G N 3.206 112.023 108.800 0.029 0.000 2.176 157 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.253 157 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.253 157 G C 0.247 175.128 174.900 -0.032 0.000 0.979 157 G CA -0.347 44.753 45.100 0.001 0.000 0.641 157 G HN 0.735 nan 8.290 nan 0.000 0.530 158 I N 0.790 121.327 120.570 -0.055 0.000 2.634 158 I HA 0.395 4.565 4.170 -0.001 0.000 0.284 158 I C 0.411 176.477 176.117 -0.084 0.000 1.124 158 I CA -0.172 61.047 61.300 -0.135 0.000 1.417 158 I CB 1.326 39.149 38.000 -0.295 0.000 1.396 158 I HN -0.080 nan 8.210 nan 0.000 0.571 159 V N 6.927 126.782 119.914 -0.099 0.000 2.623 159 V HA 0.366 4.486 4.120 -0.001 0.000 0.304 159 V C -0.452 175.586 176.094 -0.093 0.000 1.054 159 V CA -0.605 61.657 62.300 -0.064 0.000 0.882 159 V CB 2.091 33.892 31.823 -0.037 0.000 1.002 159 V HN 0.370 nan 8.190 nan 0.000 0.424 160 V N 3.730 123.586 119.914 -0.097 0.000 2.483 160 V HA 0.737 4.857 4.120 -0.001 0.000 0.297 160 V C 0.761 176.732 176.094 -0.205 0.000 1.027 160 V CA -0.229 61.984 62.300 -0.144 0.000 0.855 160 V CB 1.829 33.563 31.823 -0.147 0.000 0.995 160 V HN 0.949 nan 8.190 nan 0.000 0.424 161 G N 1.958 110.525 108.800 -0.390 0.000 2.580 161 G HA2 0.296 4.255 3.960 -0.001 0.000 0.278 161 G HA3 0.296 4.255 3.960 -0.001 0.000 0.278 161 G C 0.689 175.091 174.900 -0.830 0.000 1.212 161 G CA 0.047 44.653 45.100 -0.823 0.000 0.939 161 G HN 0.840 nan 8.290 nan 0.000 0.513 162 E N -1.264 118.424 120.200 -0.853 0.000 2.114 162 E HA -0.218 4.132 4.350 -0.001 0.000 0.199 162 E C 2.117 178.516 176.600 -0.334 0.000 1.008 162 E CA 1.934 57.916 56.400 -0.697 0.000 0.810 162 E CB -0.049 29.210 29.700 -0.735 0.000 0.739 162 E HN 0.515 nan 8.360 nan 0.000 0.456 163 T N -1.869 112.609 114.554 -0.126 0.000 3.105 163 T HA 0.243 4.592 4.350 -0.001 0.000 0.253 163 T C 0.478 175.185 174.700 0.013 0.000 1.047 163 T CA -0.329 61.794 62.100 0.040 0.000 0.944 163 T CB 0.516 69.480 68.868 0.159 0.000 1.016 163 T HN -0.114 nan 8.240 nan 0.000 0.544 164 S N 1.301 116.942 115.700 -0.098 0.000 2.573 164 S HA 0.424 4.894 4.470 -0.001 0.000 0.277 164 S C -0.070 174.487 174.600 -0.072 0.000 1.346 164 S CA -0.495 57.659 58.200 -0.075 0.000 1.034 164 S CB 0.910 64.017 63.200 -0.155 0.000 0.879 164 S HN 0.354 nan 8.310 nan 0.000 0.528 165 V N 3.552 123.430 119.914 -0.059 0.000 2.577 165 V HA 0.479 4.599 4.120 -0.001 0.000 0.303 165 V C -0.590 175.458 176.094 -0.077 0.000 1.042 165 V CA -0.474 61.787 62.300 -0.065 0.000 0.872 165 V CB 1.472 33.270 31.823 -0.042 0.000 0.998 165 V HN 0.737 nan 8.190 nan 0.000 0.423 166 I N 3.895 124.409 120.570 -0.093 0.000 2.447 166 I HA 0.459 4.628 4.170 -0.001 0.000 0.287 166 I C 0.320 176.380 176.117 -0.095 0.000 1.023 166 I CA -0.438 60.811 61.300 -0.085 0.000 1.083 166 I CB 1.946 39.904 38.000 -0.071 0.000 1.245 166 I HN 0.618 nan 8.210 nan 0.000 0.434 167 E N 4.480 124.620 120.200 -0.101 0.000 2.602 167 E HA 0.275 4.624 4.350 -0.001 0.000 0.255 167 E C -0.420 176.105 176.600 -0.125 0.000 1.268 167 E CA -0.854 55.475 56.400 -0.119 0.000 1.007 167 E CB 0.674 30.301 29.700 -0.122 0.000 1.208 167 E HN 0.453 nan 8.360 nan 0.000 0.584 168 N N 1.734 120.347 118.700 -0.145 0.000 2.453 168 N HA -0.042 4.698 4.740 -0.001 0.000 0.253 168 N C -0.415 175.065 175.510 -0.049 0.000 1.252 168 N CA 0.422 53.410 53.050 -0.103 0.000 0.917 168 N CB 0.224 38.657 38.487 -0.091 0.000 1.117 168 N HN 0.416 nan 8.380 nan 0.000 0.442 169 D N -1.319 119.093 120.400 0.020 0.000 3.012 169 D HA -0.141 4.498 4.640 -0.001 0.000 0.222 169 D C -0.688 175.607 176.300 -0.009 0.000 1.167 169 D CA 0.555 54.573 54.000 0.029 0.000 0.854 169 D CB -1.445 39.383 40.800 0.048 0.000 1.107 169 D HN 0.153 nan 8.370 nan 0.000 0.421 170 V N 0.402 120.305 119.914 -0.018 0.000 2.546 170 V HA 0.407 4.527 4.120 -0.001 0.000 0.284 170 V C 0.787 176.908 176.094 0.045 0.000 1.050 170 V CA -0.100 62.191 62.300 -0.014 0.000 0.981 170 V CB 1.968 33.776 31.823 -0.025 0.000 0.990 170 V HN 0.097 nan 8.190 nan 0.000 0.474 171 S N 5.513 121.235 115.700 0.036 0.000 2.473 171 S HA 0.724 5.194 4.470 -0.001 0.000 0.307 171 S C -0.552 174.069 174.600 0.034 0.000 1.094 171 S CA -0.409 57.828 58.200 0.062 0.000 1.070 171 S CB 1.069 64.290 63.200 0.034 0.000 1.019 171 S HN 0.504 nan 8.310 nan 0.000 0.480 172 I N 3.348 123.945 120.570 0.045 0.000 2.582 172 I HA 0.442 4.612 4.170 -0.001 0.000 0.292 172 I C -0.686 175.354 176.117 -0.129 0.000 1.066 172 I CA -0.668 60.562 61.300 -0.115 0.000 1.053 172 I CB 1.677 39.470 38.000 -0.346 0.000 1.241 172 I HN 0.345 nan 8.210 nan 0.000 0.421 173 L N 3.676 124.834 121.223 -0.109 0.000 2.421 173 L HA 0.380 4.720 4.340 -0.001 0.000 0.267 173 L C 0.124 176.956 176.870 -0.063 0.000 1.036 173 L CA -0.993 53.818 54.840 -0.048 0.000 0.829 173 L CB 0.869 42.937 42.059 0.014 0.000 1.437 173 L HN 0.576 nan 8.230 nan 0.000 0.488 174 Q N 0.742 120.557 119.800 0.025 0.000 2.386 174 Q HA 0.031 4.371 4.340 -0.001 0.000 0.282 174 Q C 0.678 176.662 176.000 -0.026 0.000 1.050 174 Q CA 0.642 56.454 55.803 0.015 0.000 0.918 174 Q CB -0.070 28.706 28.738 0.063 0.000 1.266 174 Q HN 0.833 nan 8.270 nan 0.000 0.423 175 G N 1.142 109.919 108.800 -0.037 0.000 2.168 175 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.263 175 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.263 175 G C 0.001 174.865 174.900 -0.059 0.000 0.977 175 G CA 0.217 45.293 45.100 -0.040 0.000 0.659 175 G HN 0.596 nan 8.290 nan 0.000 0.533 176 V N 1.192 121.049 119.914 -0.095 0.000 2.583 176 V HA 0.575 4.695 4.120 -0.001 0.000 0.287 176 V C 0.752 176.777 176.094 -0.115 0.000 1.051 176 V CA 0.389 62.625 62.300 -0.107 0.000 1.010 176 V CB 1.581 33.319 31.823 -0.142 0.000 0.988 176 V HN 0.286 nan 8.190 nan 0.000 0.478 177 T N 6.436 120.942 114.554 -0.080 0.000 2.855 177 T HA 0.607 4.957 4.350 -0.001 0.000 0.281 177 T C -0.354 174.312 174.700 -0.056 0.000 1.007 177 T CA -0.372 61.689 62.100 -0.064 0.000 1.009 177 T CB 1.066 69.915 68.868 -0.032 0.000 0.983 177 T HN 0.390 nan 8.240 nan 0.000 0.455 178 L N 3.262 124.453 121.223 -0.053 0.000 2.408 178 L HA 0.589 4.928 4.340 -0.001 0.000 0.257 178 L C 0.697 177.598 176.870 0.052 0.000 1.053 178 L CA -0.543 54.282 54.840 -0.024 0.000 0.922 178 L CB 0.676 42.697 42.059 -0.063 0.000 1.261 178 L HN 0.790 nan 8.230 nan 0.000 0.458 179 G N 0.795 109.657 108.800 0.103 0.000 3.175 179 G HA2 0.824 4.784 3.960 -0.001 0.000 0.255 179 G HA3 0.824 4.784 3.960 -0.001 0.000 0.255 179 G C -0.696 174.304 174.900 0.166 0.000 1.352 179 G CA -0.428 44.806 45.100 0.223 0.000 1.037 179 G HN 0.480 nan 8.290 nan 0.000 0.556 180 G N -2.094 106.708 108.800 0.003 0.000 2.818 180 G HA2 0.601 4.561 3.960 -0.001 0.000 0.286 180 G HA3 0.601 4.561 3.960 -0.001 0.000 0.286 180 G C -1.080 173.739 174.900 -0.135 0.000 1.364 180 G CA -0.005 44.948 45.100 -0.245 0.000 0.938 180 G HN 0.771 nan 8.290 nan 0.000 0.490 181 T N -1.990 112.478 114.554 -0.142 0.000 2.926 181 T HA 0.722 5.072 4.350 -0.001 0.000 0.289 181 T C 0.228 174.876 174.700 -0.088 0.000 1.054 181 T CA 1.142 63.192 62.100 -0.085 0.000 1.015 181 T CB 1.008 69.840 68.868 -0.061 0.000 1.167 181 T HN 2.496 nan 8.240 nan 0.000 0.526 182 G N 2.282 111.049 108.800 -0.055 0.000 2.722 182 G HA2 -0.061 3.899 3.960 -0.001 0.000 0.686 182 G HA3 -0.061 3.899 3.960 -0.001 0.000 0.686 182 G C -0.227 174.651 174.900 -0.037 0.000 1.282 182 G CA 0.023 45.096 45.100 -0.045 0.000 0.817 182 G HN 1.048 nan 8.290 nan 0.000 0.605 183 K N 0.082 120.469 120.400 -0.021 0.000 2.446 183 K HA 0.359 4.678 4.320 -0.001 0.000 0.203 183 K C 0.514 177.110 176.600 -0.007 0.000 1.027 183 K CA 0.312 56.593 56.287 -0.010 0.000 1.166 183 K CB 0.539 33.037 32.500 -0.002 0.000 0.869 183 K HN 0.603 nan 8.250 nan 0.000 0.504 184 E N 0.803 120.992 120.200 -0.017 0.000 2.232 184 E HA 0.244 4.593 4.350 -0.001 0.000 0.265 184 E C -0.185 176.406 176.600 -0.015 0.000 1.001 184 E CA -0.434 55.958 56.400 -0.013 0.000 0.870 184 E CB 1.483 31.173 29.700 -0.018 0.000 1.175 184 E HN 0.292 nan 8.360 nan 0.000 0.407 185 S N -0.459 115.239 115.700 -0.003 0.000 2.666 185 S HA 0.798 5.268 4.470 -0.001 0.000 0.279 185 S C 0.682 175.279 174.600 -0.005 0.000 1.149 185 S CA 0.031 58.234 58.200 0.004 0.000 1.020 185 S CB 1.134 64.348 63.200 0.024 0.000 1.127 185 S HN 0.905 nan 8.310 nan 0.000 0.537 186 G N -0.014 108.790 108.800 0.006 0.000 2.610 186 G HA2 -0.024 3.936 3.960 -0.001 0.000 0.304 186 G HA3 -0.024 3.936 3.960 -0.001 0.000 0.304 186 G C -1.664 173.233 174.900 -0.005 0.000 1.309 186 G CA -0.481 44.620 45.100 0.003 0.000 0.906 186 G HN 0.848 nan 8.290 nan 0.000 0.521 187 D N 1.127 121.523 120.400 -0.006 0.000 2.358 187 D HA 0.488 5.127 4.640 -0.001 0.000 0.258 187 D C 1.482 177.746 176.300 -0.059 0.000 1.223 187 D CA 0.435 54.429 54.000 -0.010 0.000 0.886 187 D CB 0.379 41.178 40.800 -0.002 0.000 1.120 187 D HN 0.672 nan 8.370 nan 0.000 0.482 188 R N 0.832 121.258 120.500 -0.124 0.000 2.527 188 R HA 0.194 4.533 4.340 -0.001 0.000 0.402 188 R C -0.599 175.454 176.300 -0.411 0.000 0.933 188 R CA -0.486 55.457 56.100 -0.262 0.000 1.171 188 R CB 0.003 30.103 30.300 -0.332 0.000 1.612 188 R HN 0.311 nan 8.270 nan 0.000 0.546 189 H N 0.835 119.878 119.070 -0.045 0.000 2.679 189 H HA 0.472 5.028 4.556 -0.001 0.000 0.367 189 H C -2.699 172.601 175.328 -0.047 0.000 1.162 189 H CA -2.147 53.871 56.048 -0.050 0.000 1.181 189 H CB 2.002 31.725 29.762 -0.065 0.000 1.693 189 H HN -0.102 nan 8.280 nan 0.000 0.538 190 P HA -0.001 nan 4.420 nan 0.000 0.267 190 P C -0.880 176.420 177.300 0.001 0.000 1.200 190 P CA -0.042 63.070 63.100 0.019 0.000 0.772 190 P CB 0.565 32.266 31.700 0.001 0.000 0.855 191 K N 1.935 122.325 120.400 -0.016 0.000 2.414 191 K HA 0.347 4.667 4.320 -0.001 0.000 0.251 191 K C -1.171 175.402 176.600 -0.045 0.000 1.037 191 K CA -0.409 55.861 56.287 -0.029 0.000 0.980 191 K CB 0.558 33.044 32.500 -0.023 0.000 1.280 191 K HN 0.091 nan 8.250 nan 0.000 0.451 192 V N 5.275 125.154 119.914 -0.059 0.000 2.348 192 V HA 0.336 4.456 4.120 -0.001 0.000 0.270 192 V C 0.473 176.508 176.094 -0.098 0.000 1.037 192 V CA -0.927 61.327 62.300 -0.076 0.000 0.872 192 V CB 0.557 32.336 31.823 -0.074 0.000 1.002 192 V HN 0.540 nan 8.190 nan 0.000 0.464 193 R N 2.936 123.365 120.500 -0.118 0.000 2.738 193 R HA 0.230 4.569 4.340 -0.001 0.000 0.275 193 R C 0.645 176.804 176.300 -0.234 0.000 1.121 193 R CA -0.532 55.476 56.100 -0.154 0.000 1.207 193 R CB 0.455 30.669 30.300 -0.144 0.000 1.141 193 R HN 0.939 nan 8.270 nan 0.000 0.571 194 E N -0.717 119.313 120.200 -0.284 0.000 2.437 194 E HA 0.208 4.557 4.350 -0.001 0.000 0.263 194 E C 0.573 176.749 176.600 -0.706 0.000 1.030 194 E CA 0.277 56.450 56.400 -0.378 0.000 0.934 194 E CB 0.155 29.678 29.700 -0.294 0.000 0.943 194 E HN 0.692 nan 8.360 nan 0.000 0.444 195 G N 1.388 109.886 108.800 -0.503 0.000 2.234 195 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.260 195 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.260 195 G C 0.358 175.109 174.900 -0.248 0.000 0.987 195 G CA 0.113 44.936 45.100 -0.462 0.000 0.625 195 G HN 0.549 nan 8.290 nan 0.000 0.532 196 V N 1.964 121.722 119.914 -0.260 0.000 2.617 196 V HA 0.326 4.446 4.120 -0.001 0.000 0.304 196 V C 0.947 177.002 176.094 -0.066 0.000 1.040 196 V CA 1.027 63.242 62.300 -0.142 0.000 1.149 196 V CB 1.072 32.815 31.823 -0.133 0.000 0.914 196 V HN 0.405 nan 8.190 nan 0.000 0.487 197 M N 6.426 126.007 119.600 -0.031 0.000 2.227 197 M HA 0.553 5.033 4.480 -0.001 0.000 0.335 197 M C -0.800 175.487 176.300 -0.020 0.000 1.053 197 M CA -0.170 55.123 55.300 -0.013 0.000 0.973 197 M CB 1.705 34.311 32.600 0.010 0.000 1.623 197 M HN 0.417 nan 8.290 nan 0.000 0.434 198 I N 2.307 122.859 120.570 -0.029 0.000 2.362 198 I HA 0.433 4.602 4.170 -0.001 0.000 0.289 198 I C 0.798 176.895 176.117 -0.032 0.000 0.994 198 I CA -0.696 60.581 61.300 -0.038 0.000 1.158 198 I CB 1.639 39.601 38.000 -0.064 0.000 1.315 198 I HN 0.746 nan 8.210 nan 0.000 0.451 199 G N 4.144 112.931 108.800 -0.021 0.000 2.594 199 G HA2 0.434 4.393 3.960 -0.001 0.000 0.243 199 G HA3 0.434 4.393 3.960 -0.001 0.000 0.243 199 G C 0.227 175.116 174.900 -0.018 0.000 1.229 199 G CA -0.439 44.654 45.100 -0.012 0.000 0.843 199 G HN 0.824 nan 8.290 nan 0.000 0.578 200 A N -0.159 122.658 122.820 -0.004 0.000 2.567 200 A HA 0.491 4.811 4.320 -0.001 0.000 0.240 200 A C 1.737 179.311 177.584 -0.016 0.000 1.053 200 A CA 1.295 53.329 52.037 -0.006 0.000 0.755 200 A CB -0.447 18.560 19.000 0.013 0.000 0.978 200 A HN 2.637 nan 8.150 nan 0.000 0.507 201 G N 0.787 109.571 108.800 -0.026 0.000 2.184 201 G HA2 0.115 4.075 3.960 -0.001 0.000 0.264 201 G HA3 0.115 4.075 3.960 -0.001 0.000 0.264 201 G C 0.626 175.509 174.900 -0.029 0.000 0.975 201 G CA 0.606 45.691 45.100 -0.026 0.000 0.642 201 G HN 2.270 nan 8.290 nan 0.000 0.536 202 A N 0.007 122.807 122.820 -0.034 0.000 2.462 202 A HA 0.589 4.909 4.320 -0.001 0.000 0.243 202 A C 0.440 178.001 177.584 -0.038 0.000 1.076 202 A CA 0.363 52.380 52.037 -0.033 0.000 0.773 202 A CB 0.431 19.410 19.000 -0.035 0.000 1.010 202 A HN 0.227 nan 8.150 nan 0.000 0.493 203 K N 2.654 123.037 120.400 -0.029 0.000 2.450 203 K HA 0.497 4.817 4.320 -0.001 0.000 0.257 203 K C -1.244 175.342 176.600 -0.023 0.000 0.953 203 K CA 0.053 56.324 56.287 -0.027 0.000 0.844 203 K CB 1.486 33.974 32.500 -0.019 0.000 1.103 203 K HN 0.618 nan 8.250 nan 0.000 0.429 204 I N 4.836 125.392 120.570 -0.024 0.000 2.355 204 I HA 0.367 4.536 4.170 -0.001 0.000 0.288 204 I C -0.320 175.792 176.117 -0.009 0.000 0.999 204 I CA -0.789 60.499 61.300 -0.020 0.000 1.163 204 I CB 0.961 38.945 38.000 -0.027 0.000 1.316 204 I HN 0.234 nan 8.210 nan 0.000 0.454 205 L N 6.007 127.222 121.223 -0.012 0.000 2.341 205 L HA 0.899 5.239 4.340 -0.001 0.000 0.278 205 L C 0.421 177.272 176.870 -0.031 0.000 1.005 205 L CA -0.651 54.179 54.840 -0.016 0.000 0.818 205 L CB 1.648 43.695 42.059 -0.020 0.000 1.259 205 L HN 0.860 nan 8.230 nan 0.000 0.418 206 G N 2.287 111.054 108.800 -0.054 0.000 2.663 206 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.686 206 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.686 206 G C -0.749 174.117 174.900 -0.057 0.000 1.288 206 G CA -0.710 44.345 45.100 -0.075 0.000 0.836 206 G HN 0.790 nan 8.290 nan 0.000 0.584 207 N N 0.477 119.140 118.700 -0.062 0.000 2.895 207 N HA 0.410 5.150 4.740 -0.001 0.000 0.277 207 N C 0.560 176.056 175.510 -0.024 0.000 1.185 207 N CA 0.149 53.177 53.050 -0.036 0.000 1.106 207 N CB -0.746 37.718 38.487 -0.039 0.000 1.422 207 N HN 0.868 nan 8.380 nan 0.000 0.521 208 I N -2.102 118.457 120.570 -0.019 0.000 2.846 208 I HA 0.608 4.777 4.170 -0.001 0.000 0.307 208 I C -0.268 175.840 176.117 -0.016 0.000 1.053 208 I CA -1.023 60.267 61.300 -0.017 0.000 1.050 208 I CB 1.879 39.869 38.000 -0.017 0.000 1.239 208 I HN -0.062 nan 8.210 nan 0.000 0.439 209 E N 3.148 123.339 120.200 -0.015 0.000 2.227 209 E HA 0.383 4.733 4.350 -0.001 0.000 0.282 209 E C -1.063 175.523 176.600 -0.023 0.000 1.015 209 E CA -0.555 55.834 56.400 -0.019 0.000 0.823 209 E CB 2.572 32.264 29.700 -0.013 0.000 1.081 209 E HN 0.455 nan 8.360 nan 0.000 0.396 210 V N 3.044 122.937 119.914 -0.035 0.000 2.284 210 V HA 0.248 4.368 4.120 -0.001 0.000 0.274 210 V C 0.805 176.863 176.094 -0.060 0.000 1.023 210 V CA -0.838 61.436 62.300 -0.042 0.000 0.808 210 V CB 1.108 32.901 31.823 -0.049 0.000 1.035 210 V HN 0.755 nan 8.190 nan 0.000 0.445 211 G N 4.457 113.230 108.800 -0.045 0.000 2.583 211 G HA2 0.036 3.996 3.960 -0.001 0.000 0.230 211 G HA3 0.036 3.996 3.960 -0.001 0.000 0.230 211 G C 0.307 175.133 174.900 -0.123 0.000 1.249 211 G CA -0.271 44.797 45.100 -0.054 0.000 0.857 211 G HN 0.876 nan 8.290 nan 0.000 0.569 212 K N 0.388 120.688 120.400 -0.167 0.000 2.414 212 K HA 0.093 4.413 4.320 -0.001 0.000 0.272 212 K C -0.299 176.051 176.600 -0.417 0.000 0.993 212 K CA -0.222 55.846 56.287 -0.364 0.000 0.964 212 K CB 0.322 32.596 32.500 -0.378 0.000 0.925 212 K HN 0.649 nan 8.250 nan 0.000 0.487 213 Y N -1.698 118.395 120.300 -0.344 0.000 4.538 213 Y HA -0.338 4.211 4.550 -0.000 0.000 0.225 213 Y C 0.617 176.377 175.900 -0.232 0.000 1.074 213 Y CA 0.498 58.380 58.100 -0.364 0.000 1.942 213 Y CB -2.269 35.770 38.460 -0.701 0.000 1.618 213 Y HN 0.799 nan 8.280 nan 0.000 0.642 214 A N 0.455 123.223 122.820 -0.086 0.000 2.366 214 A HA 0.709 5.028 4.320 -0.001 0.000 0.249 214 A C 0.520 178.102 177.584 -0.002 0.000 1.084 214 A CA 0.236 52.264 52.037 -0.016 0.000 0.794 214 A CB 0.355 19.338 19.000 -0.027 0.000 1.034 214 A HN 0.611 nan 8.150 nan 0.000 0.491 215 K N 1.587 121.998 120.400 0.019 0.000 2.323 215 K HA 0.626 4.946 4.320 -0.001 0.000 0.259 215 K C -0.949 175.655 176.600 0.007 0.000 0.947 215 K CA -0.566 55.731 56.287 0.016 0.000 0.819 215 K CB 0.996 33.515 32.500 0.033 0.000 1.109 215 K HN 0.574 nan 8.250 nan 0.000 0.429 216 I N 2.847 123.414 120.570 -0.004 0.000 2.354 216 I HA 0.391 4.561 4.170 -0.001 0.000 0.292 216 I C 1.077 177.190 176.117 -0.006 0.000 0.989 216 I CA -1.211 60.084 61.300 -0.008 0.000 1.188 216 I CB 0.988 38.976 38.000 -0.021 0.000 1.342 216 I HN 0.829 nan 8.210 nan 0.000 0.457 217 G N 4.373 113.172 108.800 -0.003 0.000 2.544 217 G HA2 0.383 4.343 3.960 -0.001 0.000 0.242 217 G HA3 0.383 4.343 3.960 -0.001 0.000 0.242 217 G C 0.313 175.209 174.900 -0.006 0.000 1.247 217 G CA -0.303 44.797 45.100 -0.001 0.000 0.840 217 G HN 0.837 nan 8.290 nan 0.000 0.578 218 A N 1.309 124.127 122.820 -0.003 0.000 2.555 218 A HA 0.227 4.547 4.320 -0.001 0.000 0.233 218 A C 1.230 178.809 177.584 -0.008 0.000 1.060 218 A CA 0.737 52.771 52.037 -0.006 0.000 0.759 218 A CB -0.354 18.645 19.000 -0.002 0.000 0.995 218 A HN 1.123 nan 8.150 nan 0.000 0.506 219 N N -0.391 118.302 118.700 -0.012 0.000 2.678 219 N HA -0.172 4.567 4.740 -0.001 0.000 0.250 219 N C -0.231 175.272 175.510 -0.012 0.000 1.136 219 N CA 0.582 53.624 53.050 -0.012 0.000 0.757 219 N CB -0.891 37.590 38.487 -0.009 0.000 1.135 219 N HN 0.591 nan 8.380 nan 0.000 0.565 220 S N 0.379 116.071 115.700 -0.012 0.000 2.580 220 S HA 0.356 4.825 4.470 -0.001 0.000 0.274 220 S C 0.420 175.011 174.600 -0.014 0.000 1.329 220 S CA -0.471 57.722 58.200 -0.011 0.000 1.036 220 S CB 2.251 65.445 63.200 -0.010 0.000 0.919 220 S HN 0.106 nan 8.310 nan 0.000 0.515 221 V N 3.882 123.789 119.914 -0.012 0.000 2.326 221 V HA 0.279 4.399 4.120 -0.001 0.000 0.281 221 V C -0.404 175.683 176.094 -0.012 0.000 1.015 221 V CA -0.598 61.694 62.300 -0.013 0.000 0.823 221 V CB 1.243 33.060 31.823 -0.011 0.000 1.009 221 V HN 0.665 nan 8.190 nan 0.000 0.436 222 V N 7.091 126.996 119.914 -0.014 0.000 2.364 222 V HA 0.359 4.479 4.120 -0.001 0.000 0.272 222 V C 0.624 176.709 176.094 -0.014 0.000 1.036 222 V CA -0.042 62.250 62.300 -0.014 0.000 0.880 222 V CB 1.419 33.232 31.823 -0.016 0.000 0.991 222 V HN 0.757 nan 8.190 nan 0.000 0.460 223 L N 3.155 124.370 121.223 -0.013 0.000 2.749 223 L HA 0.397 4.737 4.340 -0.001 0.000 0.242 223 L C 0.473 177.335 176.870 -0.014 0.000 1.103 223 L CA 0.199 55.031 54.840 -0.015 0.000 0.906 223 L CB 0.324 42.374 42.059 -0.014 0.000 1.228 223 L HN 0.539 nan 8.230 nan 0.000 0.517 224 N N -0.169 118.525 118.700 -0.011 0.000 2.328 224 N HA 0.425 5.165 4.740 -0.001 0.000 0.299 224 N C -2.567 172.939 175.510 -0.008 0.000 1.179 224 N CA -1.501 51.544 53.050 -0.009 0.000 0.793 224 N CB 1.295 39.779 38.487 -0.005 0.000 1.366 224 N HN -0.292 nan 8.380 nan 0.000 0.493 225 P HA 0.037 nan 4.420 nan 0.000 0.266 225 P C -0.691 176.609 177.300 -0.001 0.000 1.193 225 P CA 0.031 63.128 63.100 -0.005 0.000 0.770 225 P CB 0.610 32.309 31.700 -0.002 0.000 0.836 226 V N 5.306 125.218 119.914 -0.002 0.000 2.378 226 V HA 0.294 4.414 4.120 -0.001 0.000 0.288 226 V C -2.087 174.014 176.094 0.011 0.000 1.016 226 V CA -1.983 60.319 62.300 0.004 0.000 0.840 226 V CB 1.413 33.234 31.823 -0.003 0.000 0.994 226 V HN 0.526 nan 8.190 nan 0.000 0.431 227 P HA 0.063 nan 4.420 nan 0.000 0.269 227 P C -0.102 177.234 177.300 0.061 0.000 1.211 227 P CA -0.136 62.992 63.100 0.045 0.000 0.781 227 P CB 0.449 32.182 31.700 0.056 0.000 0.877 228 E N 0.888 121.140 120.200 0.087 0.000 2.414 228 E HA -0.053 4.297 4.350 -0.001 0.000 0.263 228 E C -0.283 176.456 176.600 0.232 0.000 1.000 228 E CA 0.174 56.634 56.400 0.101 0.000 0.914 228 E CB -0.240 29.563 29.700 0.172 0.000 0.948 228 E HN 0.451 nan 8.360 nan 0.000 0.444 229 Y N -1.590 118.775 120.300 0.110 0.000 4.929 229 Y HA -0.332 4.218 4.550 0.000 0.000 0.253 229 Y C 0.521 176.457 175.900 0.060 0.000 0.946 229 Y CA 0.473 58.634 58.100 0.101 0.000 1.905 229 Y CB -1.735 36.768 38.460 0.071 0.000 1.400 229 Y HN 0.651 nan 8.280 nan 0.000 0.531 230 A N 0.011 122.921 122.820 0.150 0.000 2.257 230 A HA 0.744 5.064 4.320 -0.001 0.000 0.289 230 A C 0.453 178.077 177.584 0.067 0.000 1.095 230 A CA 0.439 52.534 52.037 0.097 0.000 0.836 230 A CB 0.545 19.586 19.000 0.068 0.000 1.111 230 A HN 0.172 nan 8.150 nan 0.000 0.497 231 T N 0.949 115.533 114.554 0.050 0.000 2.809 231 T HA 0.606 4.955 4.350 -0.001 0.000 0.284 231 T C -0.312 174.402 174.700 0.023 0.000 0.992 231 T CA 0.174 62.295 62.100 0.035 0.000 0.957 231 T CB 1.209 70.099 68.868 0.035 0.000 0.942 231 T HN 1.060 nan 8.240 nan 0.000 0.439 232 A N 2.637 125.466 122.820 0.015 0.000 2.317 232 A HA 0.972 5.292 4.320 -0.001 0.000 0.327 232 A C -0.222 177.365 177.584 0.005 0.000 1.178 232 A CA -0.670 51.372 52.037 0.008 0.000 0.817 232 A CB 0.848 19.850 19.000 0.003 0.000 1.189 232 A HN 1.109 nan 8.150 nan 0.000 0.489 233 A N 1.038 123.861 122.820 0.004 0.000 2.609 233 A HA 0.989 5.309 4.320 -0.001 0.000 0.291 233 A C 0.126 177.710 177.584 0.000 0.000 1.096 233 A CA 0.054 52.093 52.037 0.002 0.000 0.684 233 A CB 0.901 19.904 19.000 0.004 0.000 1.282 233 A HN 2.885 nan 8.150 nan 0.000 0.412 234 G N -1.687 107.113 108.800 -0.001 0.000 2.663 234 G HA2 0.382 4.341 3.960 -0.001 0.000 0.686 234 G HA3 0.382 4.341 3.960 -0.001 0.000 0.686 234 G C -1.012 173.886 174.900 -0.004 0.000 1.288 234 G CA -0.275 44.824 45.100 -0.002 0.000 0.836 234 G HN 1.829 nan 8.290 nan 0.000 0.584 235 V N 2.670 122.581 119.914 -0.004 0.000 2.340 235 V HA 0.473 4.593 4.120 -0.001 0.000 0.277 235 V C -1.362 174.729 176.094 -0.005 0.000 1.017 235 V CA -0.895 61.402 62.300 -0.005 0.000 0.820 235 V CB 0.934 32.753 31.823 -0.006 0.000 1.028 235 V HN 0.843 nan 8.190 nan 0.000 0.436 236 P HA 0.476 nan 4.420 nan 0.000 0.273 236 P C -0.119 177.178 177.300 -0.004 0.000 1.250 236 P CA -0.291 62.806 63.100 -0.006 0.000 0.793 236 P CB 0.587 32.284 31.700 -0.006 0.000 1.011 237 A N 1.738 124.555 122.820 -0.005 0.000 2.425 237 A HA 0.414 4.733 4.320 -0.001 0.000 0.249 237 A C 0.230 177.814 177.584 -0.001 0.000 1.084 237 A CA -0.196 51.839 52.037 -0.003 0.000 0.781 237 A CB 0.063 19.060 19.000 -0.005 0.000 1.019 237 A HN 0.411 nan 8.150 nan 0.000 0.490 238 R N 1.473 121.974 120.500 0.001 0.000 2.854 238 R HA 0.449 4.789 4.340 -0.001 0.000 0.271 238 R C -1.140 175.164 176.300 0.007 0.000 0.994 238 R CA -0.959 55.144 56.100 0.004 0.000 0.945 238 R CB 1.258 31.560 30.300 0.004 0.000 1.194 238 R HN 0.557 nan 8.270 nan 0.000 0.476 239 I N 2.470 123.046 120.570 0.010 0.000 2.337 239 I HA 0.113 4.282 4.170 -0.001 0.000 0.291 239 I C 0.286 176.412 176.117 0.015 0.000 1.046 239 I CA -0.538 60.770 61.300 0.015 0.000 1.324 239 I CB 1.010 39.020 38.000 0.017 0.000 1.409 239 I HN 0.204 nan 8.210 nan 0.000 0.494 240 V N 7.391 127.315 119.914 0.016 0.000 2.353 240 V HA 0.173 4.292 4.120 -0.001 0.000 0.264 240 V C 0.812 176.917 176.094 0.018 0.000 1.049 240 V CA -0.454 61.855 62.300 0.015 0.000 0.896 240 V CB 0.629 32.460 31.823 0.014 0.000 1.025 240 V HN 0.907 nan 8.190 nan 0.000 0.475 241 S N 0.000 115.710 115.700 0.016 0.000 2.498 241 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 241 S CA 0.000 58.210 58.200 0.017 0.000 1.107 241 S CB 0.000 63.208 63.200 0.013 0.000 0.593 241 S HN 0.000 nan 8.310 nan 0.000 0.517