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 3fhx_1_A DATA FIRST_RESID 3 DATA SEQUENCE EECRVLSIQS HVIRGYVGNR AATFPLQVLG FEIDAVNSVQ FSNHTGYAHW DATA SEQUENCE KGQVLNSDEL QELYEGLRLN NMNKYDYVLT GYTRDKSFLA MVVDIVQELK DATA SEQUENCE QQNPRLVYVC DPVLGDKWDG EGSMYVPEDL LPVYKEKVVP LADIITPNQF DATA SEQUENCE EAELLSGRKI HSQEEALRVM DMLHSMGPDT VVITSSDLPS PQGSNYLIVL DATA SEQUENCE GSQRRRNPXX SVVMERIRMD IRKVDAVFVG TGALFAAMLL AWTHKHPNNL DATA SEQUENCE KVACEKTVST LHHVLQRTIQ CAKAQAGEGV RPSPMQLELR MVQSKRDIED DATA SEQUENCE PEIVVQATVL 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.583 176.600 -0.029 0.000 1.382 3 E CA 0.000 56.391 56.400 -0.015 0.000 0.976 3 E CB 0.000 29.702 29.700 0.003 0.000 0.812 4 E N -0.122 120.064 120.200 -0.024 0.000 2.647 4 E HA 0.309 4.661 4.350 0.003 0.000 0.320 4 E C -2.081 174.504 176.600 -0.024 0.000 0.951 4 E CA -0.290 56.084 56.400 -0.043 0.000 0.809 4 E CB 1.611 31.291 29.700 -0.033 0.000 1.295 4 E HN 0.347 nan 8.360 nan 0.000 0.407 5 C N 5.378 124.632 119.300 -0.077 0.000 2.264 5 C HA 0.545 5.007 4.460 0.003 0.000 0.322 5 C C -0.275 174.778 174.990 0.105 0.000 1.210 5 C CA -0.378 58.630 59.018 -0.018 0.000 1.539 5 C CB -0.682 26.889 27.740 -0.282 0.000 2.167 5 C HN 0.633 nan 8.230 nan 0.000 0.463 6 R N 4.058 124.669 120.500 0.184 0.000 2.312 6 R HA 0.651 4.993 4.340 0.003 0.000 0.311 6 R C -1.002 175.560 176.300 0.437 0.000 1.004 6 R CA -0.385 55.874 56.100 0.265 0.000 0.902 6 R CB 1.537 31.924 30.300 0.145 0.000 1.073 6 R HN 0.537 nan 8.270 nan 0.000 0.457 7 V N 4.893 125.024 119.914 0.362 0.000 2.409 7 V HA 0.234 4.355 4.120 0.003 0.000 0.291 7 V C -0.747 175.408 176.094 0.102 0.000 1.020 7 V CA -0.898 61.544 62.300 0.238 0.000 0.848 7 V CB 1.663 33.531 31.823 0.075 0.000 0.990 7 V HN 0.482 nan 8.190 nan 0.000 0.430 8 L N 4.839 125.949 121.223 -0.188 0.000 2.260 8 L HA 0.591 4.933 4.340 0.003 0.000 0.289 8 L C 0.269 177.051 176.870 -0.147 0.000 1.057 8 L CA 0.651 55.240 54.840 -0.419 0.000 0.811 8 L CB 1.359 42.828 42.059 -0.982 0.000 1.184 8 L HN 0.649 nan 8.230 nan 0.000 0.429 9 S N 6.311 121.980 115.700 -0.052 0.000 2.601 9 S HA 0.533 5.005 4.470 0.003 0.000 0.312 9 S C -0.289 174.335 174.600 0.040 0.000 1.107 9 S CA -0.553 57.654 58.200 0.011 0.000 1.129 9 S CB -0.068 63.150 63.200 0.030 0.000 0.982 9 S HN 0.558 nan 8.310 nan 0.000 0.469 10 I N 5.287 125.889 120.570 0.054 0.000 2.268 10 I HA 0.321 4.492 4.170 0.003 0.000 0.290 10 I C 0.367 176.575 176.117 0.152 0.000 1.125 10 I CA 0.131 61.493 61.300 0.103 0.000 1.236 10 I CB 0.297 38.345 38.000 0.081 0.000 1.469 10 I HN 0.583 nan 8.210 nan 0.000 0.512 11 Q N 2.373 122.258 119.800 0.141 0.000 2.605 11 Q HA 0.517 4.859 4.340 0.003 0.000 0.296 11 Q C -0.510 175.566 176.000 0.127 0.000 1.056 11 Q CA -0.961 54.926 55.803 0.141 0.000 0.778 11 Q CB 2.152 30.965 28.738 0.124 0.000 1.497 11 Q HN 0.414 nan 8.270 nan 0.000 0.443 12 S N 0.277 116.038 115.700 0.101 0.000 2.584 12 S HA 0.158 4.630 4.470 0.003 0.000 0.270 12 S C -0.833 173.835 174.600 0.113 0.000 1.346 12 S CA -0.022 58.216 58.200 0.063 0.000 1.018 12 S CB 0.186 63.367 63.200 -0.033 0.000 0.899 12 S HN 0.486 nan 8.310 nan 0.000 0.542 13 H N -0.019 119.059 119.070 0.014 0.000 2.759 13 H HA 0.584 5.141 4.556 0.002 0.000 0.354 13 H C -1.044 174.304 175.328 0.033 0.000 1.074 13 H CA -0.721 55.343 56.048 0.026 0.000 1.226 13 H CB 0.906 30.695 29.762 0.045 0.000 1.648 13 H HN 0.407 nan 8.280 nan 0.000 0.529 14 V N 3.830 123.375 119.914 -0.614 0.000 2.769 14 V HA 0.367 4.489 4.120 0.003 0.000 0.312 14 V C 1.076 176.822 176.094 -0.580 0.000 1.061 14 V CA -0.809 61.260 62.300 -0.386 0.000 0.931 14 V CB 1.535 33.221 31.823 -0.229 0.000 1.010 14 V HN 0.881 nan 8.190 nan 0.000 0.433 15 I N 0.261 120.672 120.570 -0.265 0.000 2.133 15 I HA 0.008 4.180 4.170 0.003 0.000 0.238 15 I C 1.495 177.479 176.117 -0.221 0.000 1.074 15 I CA 1.362 62.560 61.300 -0.171 0.000 1.342 15 I CB -0.018 37.941 38.000 -0.068 0.000 1.053 15 I HN 0.707 nan 8.210 nan 0.000 0.404 16 R N 1.198 121.566 120.500 -0.219 0.000 2.346 16 R HA 0.555 4.897 4.340 0.003 0.000 0.311 16 R C -0.375 175.774 176.300 -0.252 0.000 0.983 16 R CA 0.361 56.327 56.100 -0.223 0.000 0.880 16 R CB 0.982 31.169 30.300 -0.188 0.000 1.100 16 R HN 0.446 nan 8.270 nan 0.000 0.453 17 G N 2.284 110.909 108.800 -0.292 0.000 2.592 17 G HA2 -0.122 3.840 3.960 0.003 0.000 0.684 17 G HA3 -0.122 3.840 3.960 0.003 0.000 0.684 17 G C -1.836 172.783 174.900 -0.467 0.000 1.291 17 G CA -0.567 44.426 45.100 -0.179 0.000 0.891 17 G HN 0.425 nan 8.290 nan 0.000 0.544 18 Y N -0.147 120.194 120.300 0.068 0.000 2.402 18 Y HA 0.613 5.164 4.550 0.002 0.000 0.325 18 Y C 0.655 176.594 175.900 0.064 0.000 1.009 18 Y CA -0.174 57.957 58.100 0.052 0.000 1.278 18 Y CB 1.751 40.241 38.460 0.050 0.000 1.105 18 Y HN 1.303 nan 8.280 nan 0.000 0.476 19 V N -0.606 119.381 119.914 0.122 0.000 3.226 19 V HA 1.011 5.132 4.120 0.003 0.000 0.304 19 V C 0.485 176.607 176.094 0.047 0.000 1.336 19 V CA -0.407 61.935 62.300 0.071 0.000 1.066 19 V CB 1.330 33.161 31.823 0.013 0.000 1.087 19 V HN 1.050 nan 8.190 nan 0.000 0.451 20 G N 1.545 110.368 108.800 0.037 0.000 2.672 20 G HA2 -0.414 3.547 3.960 0.003 0.000 0.324 20 G HA3 -0.414 3.547 3.960 0.003 0.000 0.324 20 G C 0.698 175.656 174.900 0.097 0.000 1.286 20 G CA 1.372 46.510 45.100 0.063 0.000 1.004 20 G HN 1.304 nan 8.290 nan 0.000 0.548 21 N N 0.388 119.159 118.700 0.119 0.000 2.459 21 N HA -0.014 4.728 4.740 0.003 0.000 0.181 21 N C 2.348 177.962 175.510 0.172 0.000 1.046 21 N CA 0.373 53.509 53.050 0.145 0.000 0.904 21 N CB -0.055 38.531 38.487 0.165 0.000 0.964 21 N HN 0.242 nan 8.380 nan 0.000 0.444 22 R N 0.525 121.118 120.500 0.155 0.000 2.093 22 R HA 0.086 4.427 4.340 0.003 0.000 0.224 22 R C 1.897 178.371 176.300 0.290 0.000 1.101 22 R CA 0.683 56.881 56.100 0.164 0.000 0.979 22 R CB -0.434 29.841 30.300 -0.041 0.000 0.877 22 R HN 0.197 nan 8.270 nan 0.000 0.441 23 A N 0.457 123.416 122.820 0.231 0.000 1.975 23 A HA 0.127 4.448 4.320 0.003 0.000 0.215 23 A C 2.177 179.858 177.584 0.161 0.000 1.170 23 A CA 1.264 53.434 52.037 0.221 0.000 0.656 23 A CB -0.192 18.904 19.000 0.159 0.000 0.821 23 A HN 0.284 nan 8.150 nan 0.000 0.449 24 A N -1.066 121.831 122.820 0.128 0.000 1.935 24 A HA 0.086 4.408 4.320 0.003 0.000 0.214 24 A C 2.229 179.849 177.584 0.060 0.000 1.178 24 A CA 1.892 53.971 52.037 0.071 0.000 0.640 24 A CB -0.839 18.194 19.000 0.055 0.000 0.825 24 A HN 0.376 nan 8.150 nan 0.000 0.447 25 T N -0.487 114.139 114.554 0.121 0.000 2.612 25 T HA -0.085 4.266 4.350 0.003 0.000 0.259 25 T C 1.644 176.425 174.700 0.136 0.000 1.065 25 T CA 1.485 63.658 62.100 0.120 0.000 1.167 25 T CB -0.542 68.421 68.868 0.158 0.000 0.863 25 T HN 0.399 nan 8.240 nan 0.000 0.407 26 F N 3.433 123.435 119.950 0.086 0.000 2.063 26 F HA -0.131 4.398 4.527 0.003 0.000 0.298 26 F C -1.070 174.753 175.800 0.039 0.000 1.105 26 F CA 1.307 59.352 58.000 0.076 0.000 1.215 26 F CB -1.471 37.593 39.000 0.106 0.000 0.972 26 F HN 0.178 nan 8.300 nan 0.000 0.483 27 P HA -0.188 nan 4.420 nan 0.000 0.215 27 P C 2.153 179.311 177.300 -0.238 0.000 1.153 27 P CA 1.786 64.763 63.100 -0.203 0.000 0.853 27 P CB -0.124 31.549 31.700 -0.046 0.000 0.788 28 L N -1.215 119.900 121.223 -0.181 0.000 2.217 28 L HA -0.147 4.194 4.340 0.003 0.000 0.211 28 L C 2.519 179.361 176.870 -0.046 0.000 1.107 28 L CA 1.322 56.053 54.840 -0.183 0.000 0.783 28 L CB -0.577 41.347 42.059 -0.225 0.000 0.919 28 L HN 0.029 nan 8.230 nan 0.000 0.442 29 Q N -1.029 118.712 119.800 -0.099 0.000 2.096 29 Q HA -0.140 4.202 4.340 0.003 0.000 0.197 29 Q C 2.314 178.227 176.000 -0.145 0.000 0.964 29 Q CA 1.062 56.822 55.803 -0.071 0.000 0.838 29 Q CB -0.066 28.646 28.738 -0.043 0.000 0.906 29 Q HN 0.292 nan 8.270 nan 0.000 0.444 30 V N 1.276 120.993 119.914 -0.328 0.000 2.568 30 V HA -0.213 3.909 4.120 0.003 0.000 0.253 30 V C 1.844 177.841 176.094 -0.161 0.000 1.072 30 V CA 1.421 63.528 62.300 -0.321 0.000 1.084 30 V CB -0.256 31.244 31.823 -0.539 0.000 0.676 30 V HN 0.359 nan 8.190 nan 0.000 0.469 31 L N -0.164 120.989 121.223 -0.117 0.000 2.592 31 L HA 0.303 4.645 4.340 0.003 0.000 0.227 31 L C 1.591 178.427 176.870 -0.056 0.000 1.127 31 L CA 0.804 55.606 54.840 -0.064 0.000 0.884 31 L CB -0.184 41.830 42.059 -0.075 0.000 1.065 31 L HN 0.527 nan 8.230 nan 0.000 0.457 32 G N -0.392 108.369 108.800 -0.066 0.000 2.141 32 G HA2 -0.279 3.683 3.960 0.003 0.000 0.231 32 G HA3 -0.279 3.683 3.960 0.003 0.000 0.231 32 G C -0.045 174.706 174.900 -0.248 0.000 0.984 32 G CA -0.551 44.453 45.100 -0.160 0.000 0.660 32 G HN 0.153 nan 8.290 nan 0.000 0.525 33 F N 1.174 121.036 119.950 -0.147 0.000 2.404 33 F HA 0.480 5.009 4.527 0.002 0.000 0.345 33 F C 0.899 176.654 175.800 -0.075 0.000 1.110 33 F CA -0.885 57.033 58.000 -0.138 0.000 1.130 33 F CB 1.217 40.098 39.000 -0.198 0.000 1.129 33 F HN -0.120 nan 8.300 nan 0.000 0.500 34 E N 4.637 124.898 120.200 0.102 0.000 1.842 34 E HA 0.075 4.427 4.350 0.003 0.000 0.278 34 E C -0.187 176.502 176.600 0.149 0.000 1.171 34 E CA -0.046 56.409 56.400 0.091 0.000 1.127 34 E CB 0.204 29.937 29.700 0.054 0.000 1.100 34 E HN 0.528 nan 8.360 nan 0.000 0.456 35 I N 1.433 122.085 120.570 0.135 0.000 2.365 35 I HA 0.109 4.281 4.170 0.003 0.000 0.291 35 I C -0.570 175.619 176.117 0.121 0.000 1.004 35 I CA -0.473 60.902 61.300 0.125 0.000 1.311 35 I CB 0.745 38.783 38.000 0.064 0.000 1.401 35 I HN -0.045 nan 8.210 nan 0.000 0.491 36 D N 7.730 128.216 120.400 0.143 0.000 2.256 36 D HA 0.450 5.091 4.640 0.003 0.000 0.240 36 D C -0.533 175.813 176.300 0.078 0.000 1.062 36 D CA -0.118 53.960 54.000 0.130 0.000 0.832 36 D CB 2.039 42.967 40.800 0.213 0.000 1.135 36 D HN 0.611 nan 8.370 nan 0.000 0.484 37 A N 2.385 125.246 122.820 0.068 0.000 2.256 37 A HA 0.467 4.789 4.320 0.003 0.000 0.317 37 A C -0.237 177.378 177.584 0.053 0.000 1.318 37 A CA -0.661 51.411 52.037 0.058 0.000 0.894 37 A CB 0.553 19.590 19.000 0.062 0.000 1.165 37 A HN 0.361 nan 8.150 nan 0.000 0.525 38 V N 4.514 124.467 119.914 0.064 0.000 2.348 38 V HA 0.141 4.263 4.120 0.003 0.000 0.270 38 V C -0.217 175.940 176.094 0.105 0.000 1.037 38 V CA -0.834 61.515 62.300 0.082 0.000 0.872 38 V CB 0.787 32.663 31.823 0.090 0.000 1.002 38 V HN 0.812 nan 8.190 nan 0.000 0.464 39 N N 3.478 122.231 118.700 0.089 0.000 2.415 39 N HA 0.077 4.818 4.740 0.003 0.000 0.246 39 N C 1.315 176.900 175.510 0.125 0.000 1.078 39 N CA 0.030 53.145 53.050 0.108 0.000 0.942 39 N CB 1.618 40.148 38.487 0.071 0.000 1.140 39 N HN 0.782 nan 8.380 nan 0.000 0.501 40 S N 0.382 116.154 115.700 0.120 0.000 2.474 40 S HA -0.004 4.468 4.470 0.003 0.000 0.235 40 S C 0.974 175.532 174.600 -0.070 0.000 0.997 40 S CA 0.236 58.442 58.200 0.010 0.000 0.949 40 S CB -0.308 62.846 63.200 -0.076 0.000 0.766 40 S HN 0.455 nan 8.310 nan 0.000 0.517 41 V N -2.421 117.524 119.914 0.053 0.000 3.225 41 V HA 0.615 4.737 4.120 0.003 0.000 0.293 41 V C -1.747 174.502 176.094 0.259 0.000 1.405 41 V CA -1.083 61.308 62.300 0.151 0.000 1.038 41 V CB 1.917 33.790 31.823 0.083 0.000 1.123 41 V HN 0.172 nan 8.190 nan 0.000 0.447 42 Q N 1.864 121.893 119.800 0.381 0.000 2.337 42 Q HA 0.667 5.008 4.340 0.003 0.000 0.264 42 Q C -2.357 173.894 176.000 0.419 0.000 1.007 42 Q CA -0.417 55.601 55.803 0.359 0.000 0.727 42 Q CB 1.518 30.397 28.738 0.235 0.000 1.256 42 Q HN 0.743 nan 8.270 nan 0.000 0.467 43 F N 0.316 120.276 119.950 0.016 0.000 2.556 43 F HA 0.303 4.832 4.527 0.002 0.000 0.327 43 F C 1.481 177.253 175.800 -0.047 0.000 1.059 43 F CA -0.681 57.321 58.000 0.003 0.000 0.953 43 F CB 2.044 41.028 39.000 -0.025 0.000 1.227 43 F HN 0.654 nan 8.300 nan 0.000 0.478 44 S N 0.523 116.279 115.700 0.093 0.000 2.447 44 S HA -0.019 4.452 4.470 0.003 0.000 0.233 44 S C 0.022 174.563 174.600 -0.098 0.000 1.006 44 S CA 1.183 59.372 58.200 -0.018 0.000 0.957 44 S CB -0.957 62.221 63.200 -0.038 0.000 0.773 44 S HN 0.846 nan 8.310 nan 0.000 0.507 45 N N -1.037 117.632 118.700 -0.052 0.000 3.501 45 N HA 0.271 5.012 4.740 0.003 0.000 0.235 45 N C -1.061 174.390 175.510 -0.098 0.000 1.442 45 N CA -0.830 52.079 53.050 -0.235 0.000 0.872 45 N CB 0.045 38.126 38.487 -0.677 0.000 1.414 45 N HN 0.329 nan 8.380 nan 0.000 0.485 46 H N -2.320 116.730 119.070 -0.032 0.000 2.679 46 H HA 0.310 4.868 4.556 0.003 0.000 0.369 46 H C 1.104 176.372 175.328 -0.099 0.000 1.178 46 H CA 0.243 56.224 56.048 -0.113 0.000 1.419 46 H CB 0.376 30.086 29.762 -0.086 0.000 1.458 46 H HN 0.782 nan 8.280 nan 0.000 0.605 47 T N -1.493 112.888 114.554 -0.289 0.000 3.228 47 T HA 0.013 4.365 4.350 0.003 0.000 0.261 47 T C 1.708 176.397 174.700 -0.019 0.000 1.171 47 T CA 0.349 62.052 62.100 -0.661 0.000 1.056 47 T CB -0.929 67.107 68.868 -1.387 0.000 0.938 47 T HN 0.788 nan 8.240 nan 0.000 0.539 48 G N -0.641 108.412 108.800 0.422 0.000 2.920 48 G HA2 0.237 4.198 3.960 0.003 0.000 0.208 48 G HA3 0.237 4.198 3.960 0.003 0.000 0.208 48 G C -0.143 174.873 174.900 0.193 0.000 1.159 48 G CA -0.290 44.967 45.100 0.261 0.000 0.784 48 G HN 0.531 nan 8.290 nan 0.000 0.535 49 Y N -1.150 119.261 120.300 0.186 0.000 2.458 49 Y HA 0.525 5.076 4.550 0.002 0.000 0.322 49 Y C 1.623 177.607 175.900 0.139 0.000 1.259 49 Y CA -0.452 57.719 58.100 0.118 0.000 1.302 49 Y CB 1.417 39.916 38.460 0.065 0.000 1.314 49 Y HN -0.005 nan 8.280 nan 0.000 0.509 50 A N 0.233 123.156 122.820 0.170 0.000 1.908 50 A HA -0.097 4.225 4.320 0.003 0.000 0.218 50 A C 0.454 177.823 177.584 -0.359 0.000 1.181 50 A CA 1.484 53.425 52.037 -0.161 0.000 0.627 50 A CB -0.671 18.135 19.000 -0.324 0.000 0.818 50 A HN 0.726 nan 8.150 nan 0.000 0.445 51 H N -3.551 115.616 119.070 0.162 0.000 2.771 51 H HA 0.516 5.073 4.556 0.002 0.000 0.367 51 H C -0.965 174.493 175.328 0.217 0.000 1.172 51 H CA -0.099 55.968 56.048 0.032 0.000 1.186 51 H CB 1.305 31.050 29.762 -0.029 0.000 1.790 51 H HN 0.650 nan 8.280 nan 0.000 0.556 52 W N 0.206 121.588 121.300 0.137 0.000 3.736 52 W HA 0.535 5.197 4.660 0.002 0.000 0.276 52 W C -2.367 174.157 176.519 0.007 0.000 1.268 52 W CA -0.889 56.501 57.345 0.075 0.000 1.216 52 W CB 0.718 30.279 29.460 0.169 0.000 1.284 52 W HN 0.246 nan 8.180 nan 0.000 0.562 53 K N 2.264 122.763 120.400 0.166 0.000 2.512 53 K HA 0.863 5.184 4.320 0.003 0.000 0.263 53 K C -0.292 176.067 176.600 -0.403 0.000 0.966 53 K CA -0.563 55.656 56.287 -0.114 0.000 0.851 53 K CB 2.079 34.506 32.500 -0.121 0.000 1.395 53 K HN 1.309 nan 8.250 nan 0.000 0.440 54 G N 0.825 109.231 108.800 -0.657 0.000 2.321 54 G HA2 0.309 4.271 3.960 0.003 0.000 0.298 54 G HA3 0.309 4.271 3.960 0.003 0.000 0.298 54 G C -1.824 172.706 174.900 -0.616 0.000 1.385 54 G CA -0.679 43.936 45.100 -0.808 0.000 0.856 54 G HN 0.306 nan 8.290 nan 0.000 0.584 55 Q N -1.630 118.015 119.800 -0.258 0.000 2.385 55 Q HA 0.843 5.184 4.340 0.003 0.000 0.262 55 Q C -0.200 175.883 176.000 0.140 0.000 1.050 55 Q CA -0.855 54.919 55.803 -0.048 0.000 0.903 55 Q CB 2.273 31.007 28.738 -0.007 0.000 1.325 55 Q HN 0.624 nan 8.270 nan 0.000 0.485 56 V N 0.536 120.528 119.914 0.129 0.000 3.001 56 V HA 0.482 4.603 4.120 0.003 0.000 0.314 56 V C -1.308 174.824 176.094 0.063 0.000 1.099 56 V CA -0.982 61.394 62.300 0.127 0.000 0.989 56 V CB 2.044 33.933 31.823 0.110 0.000 1.040 56 V HN 0.579 nan 8.190 nan 0.000 0.434 57 L N 3.794 125.025 121.223 0.013 0.000 2.264 57 L HA 0.548 4.889 4.340 0.003 0.000 0.289 57 L C -0.010 176.937 176.870 0.128 0.000 1.044 57 L CA 0.098 54.987 54.840 0.081 0.000 0.807 57 L CB 1.007 43.147 42.059 0.136 0.000 1.192 57 L HN 0.912 nan 8.230 nan 0.000 0.425 58 N N 1.818 120.629 118.700 0.186 0.000 2.482 58 N HA 0.315 5.057 4.740 0.003 0.000 0.279 58 N C 0.694 176.383 175.510 0.298 0.000 1.182 58 N CA -0.215 52.982 53.050 0.245 0.000 0.969 58 N CB 0.852 39.423 38.487 0.139 0.000 1.201 58 N HN 0.498 nan 8.380 nan 0.000 0.523 59 S N -0.158 115.696 115.700 0.257 0.000 2.378 59 S HA -0.241 4.231 4.470 0.003 0.000 0.229 59 S C 0.920 175.548 174.600 0.047 0.000 1.052 59 S CA 1.651 59.898 58.200 0.079 0.000 1.084 59 S CB -0.644 62.575 63.200 0.032 0.000 0.950 59 S HN 0.682 nan 8.310 nan 0.000 0.440 60 D N 1.124 121.563 120.400 0.064 0.000 2.158 60 D HA -0.148 4.494 4.640 0.003 0.000 0.197 60 D C 1.942 178.278 176.300 0.059 0.000 0.995 60 D CA 1.254 55.284 54.000 0.050 0.000 0.846 60 D CB -0.269 40.561 40.800 0.050 0.000 0.941 60 D HN 0.629 nan 8.370 nan 0.000 0.456 61 E N 0.188 120.440 120.200 0.086 0.000 2.112 61 E HA -0.095 4.257 4.350 0.003 0.000 0.190 61 E C 2.195 178.853 176.600 0.096 0.000 0.979 61 E CA 0.058 56.513 56.400 0.092 0.000 0.814 61 E CB -0.058 29.708 29.700 0.110 0.000 0.762 61 E HN 0.097 nan 8.360 nan 0.000 0.460 62 L N 1.699 122.984 121.223 0.104 0.000 2.046 62 L HA -0.215 4.126 4.340 0.003 0.000 0.208 62 L C 2.413 179.314 176.870 0.052 0.000 1.077 62 L CA 1.851 56.727 54.840 0.061 0.000 0.747 62 L CB -0.446 41.561 42.059 -0.087 0.000 0.896 62 L HN 0.075 nan 8.230 nan 0.000 0.432 63 Q N -0.614 119.206 119.800 0.034 0.000 2.079 63 Q HA -0.270 4.072 4.340 0.003 0.000 0.200 63 Q C 2.214 178.273 176.000 0.097 0.000 0.974 63 Q CA 1.906 57.751 55.803 0.069 0.000 0.840 63 Q CB -0.183 28.574 28.738 0.032 0.000 0.898 63 Q HN 0.724 nan 8.270 nan 0.000 0.430 64 E N 0.108 120.348 120.200 0.067 0.000 2.085 64 E HA -0.212 4.140 4.350 0.003 0.000 0.194 64 E C 2.118 178.749 176.600 0.052 0.000 0.994 64 E CA 1.147 57.578 56.400 0.052 0.000 0.801 64 E CB -0.086 29.642 29.700 0.046 0.000 0.743 64 E HN 0.409 nan 8.360 nan 0.000 0.453 65 L N -0.163 121.103 121.223 0.071 0.000 2.027 65 L HA -0.184 4.158 4.340 0.003 0.000 0.206 65 L C 2.574 179.488 176.870 0.074 0.000 1.074 65 L CA 1.351 56.233 54.840 0.070 0.000 0.745 65 L CB -0.542 41.570 42.059 0.087 0.000 0.898 65 L HN 0.285 nan 8.230 nan 0.000 0.433 66 Y N 0.748 121.053 120.300 0.007 0.000 2.224 66 Y HA -0.256 4.296 4.550 0.002 0.000 0.289 66 Y C 2.596 178.504 175.900 0.015 0.000 1.146 66 Y CA 1.467 59.572 58.100 0.009 0.000 1.182 66 Y CB -0.093 38.354 38.460 -0.020 0.000 0.983 66 Y HN 0.122 nan 8.280 nan 0.000 0.524 67 E N 0.131 120.277 120.200 -0.090 0.000 2.058 67 E HA -0.178 4.173 4.350 0.003 0.000 0.194 67 E C 2.454 178.955 176.600 -0.166 0.000 0.997 67 E CA 1.275 57.592 56.400 -0.139 0.000 0.801 67 E CB -0.890 28.799 29.700 -0.017 0.000 0.746 67 E HN 0.619 nan 8.360 nan 0.000 0.450 68 G N 0.933 109.674 108.800 -0.099 0.000 2.442 68 G HA2 -0.227 3.735 3.960 0.003 0.000 0.219 68 G HA3 -0.227 3.735 3.960 0.003 0.000 0.219 68 G C 1.795 176.628 174.900 -0.112 0.000 1.141 68 G CA 0.679 45.733 45.100 -0.077 0.000 0.763 68 G HN 0.215 nan 8.290 nan 0.000 0.554 69 L N -0.442 120.686 121.223 -0.157 0.000 2.056 69 L HA -0.014 4.328 4.340 0.003 0.000 0.207 69 L C 2.938 179.669 176.870 -0.230 0.000 1.078 69 L CA 1.262 56.008 54.840 -0.158 0.000 0.749 69 L CB -0.350 41.638 42.059 -0.118 0.000 0.901 69 L HN 0.194 nan 8.230 nan 0.000 0.433 70 R N 0.563 120.825 120.500 -0.398 0.000 2.070 70 R HA -0.157 4.184 4.340 0.003 0.000 0.233 70 R C 2.379 178.581 176.300 -0.163 0.000 1.137 70 R CA 1.354 57.260 56.100 -0.324 0.000 0.945 70 R CB -0.281 29.776 30.300 -0.405 0.000 0.845 70 R HN 0.229 nan 8.270 nan 0.000 0.430 71 L N 0.893 122.034 121.223 -0.137 0.000 2.081 71 L HA -0.231 4.110 4.340 0.003 0.000 0.212 71 L C 1.763 178.592 176.870 -0.069 0.000 1.080 71 L CA 1.197 55.988 54.840 -0.082 0.000 0.754 71 L CB -0.456 41.564 42.059 -0.065 0.000 0.893 71 L HN 0.295 nan 8.230 nan 0.000 0.433 72 N N -0.030 118.624 118.700 -0.077 0.000 2.398 72 N HA -0.104 4.637 4.740 0.003 0.000 0.188 72 N C 0.410 175.881 175.510 -0.064 0.000 1.122 72 N CA 0.221 53.234 53.050 -0.061 0.000 0.866 72 N CB -0.083 38.372 38.487 -0.054 0.000 0.970 72 N HN 0.302 nan 8.380 nan 0.000 0.462 73 N N 0.359 119.014 118.700 -0.076 0.000 2.747 73 N HA -0.182 4.559 4.740 0.003 0.000 0.249 73 N C -0.390 175.072 175.510 -0.081 0.000 1.107 73 N CA 0.485 53.494 53.050 -0.068 0.000 0.707 73 N CB -1.202 37.254 38.487 -0.051 0.000 1.054 73 N HN 0.313 nan 8.380 nan 0.000 0.555 74 M N 0.441 119.982 119.600 -0.097 0.000 2.655 74 M HA 0.126 4.608 4.480 0.003 0.000 0.311 74 M C 0.800 177.017 176.300 -0.138 0.000 1.229 74 M CA -0.182 55.043 55.300 -0.124 0.000 0.972 74 M CB 0.169 32.711 32.600 -0.097 0.000 1.366 74 M HN 0.163 nan 8.290 nan 0.000 0.500 75 N N 1.462 120.119 118.700 -0.073 0.000 2.714 75 N HA 0.104 4.845 4.740 0.003 0.000 0.298 75 N C -0.971 174.587 175.510 0.081 0.000 1.298 75 N CA -0.205 52.895 53.050 0.083 0.000 1.007 75 N CB 0.140 38.681 38.487 0.090 0.000 1.318 75 N HN 0.254 nan 8.380 nan 0.000 0.516 76 K N 1.464 121.778 120.400 -0.144 0.000 2.507 76 K HA 0.290 4.612 4.320 0.003 0.000 0.253 76 K C -1.282 175.161 176.600 -0.262 0.000 0.969 76 K CA -0.471 55.755 56.287 -0.101 0.000 0.908 76 K CB 1.116 33.558 32.500 -0.097 0.000 1.127 76 K HN 0.085 nan 8.250 nan 0.000 0.437 77 Y N 0.101 120.431 120.300 0.049 0.000 2.662 77 Y HA 0.227 4.779 4.550 0.002 0.000 0.335 77 Y C 0.962 176.890 175.900 0.047 0.000 1.066 77 Y CA -0.727 57.410 58.100 0.063 0.000 1.116 77 Y CB 1.575 40.082 38.460 0.079 0.000 1.308 77 Y HN 0.475 nan 8.280 nan 0.000 0.502 78 D N -0.647 119.924 120.400 0.284 0.000 2.422 78 D HA 0.075 4.716 4.640 0.003 0.000 0.218 78 D C -0.927 175.333 176.300 -0.067 0.000 1.047 78 D CA 0.991 55.064 54.000 0.122 0.000 0.885 78 D CB 0.848 41.786 40.800 0.229 0.000 1.035 78 D HN 0.322 nan 8.370 nan 0.000 0.502 79 Y N -0.141 120.254 120.300 0.158 0.000 2.544 79 Y HA 0.385 4.937 4.550 0.003 0.000 0.342 79 Y C -0.525 175.405 175.900 0.048 0.000 1.062 79 Y CA -0.989 57.174 58.100 0.104 0.000 1.023 79 Y CB 2.199 40.697 38.460 0.063 0.000 1.308 79 Y HN -0.411 nan 8.280 nan 0.000 0.457 80 V N 3.889 123.932 119.914 0.215 0.000 2.540 80 V HA 0.544 4.666 4.120 0.003 0.000 0.302 80 V C -1.270 174.969 176.094 0.242 0.000 1.035 80 V CA -0.723 61.630 62.300 0.088 0.000 0.873 80 V CB 2.006 33.789 31.823 -0.068 0.000 0.992 80 V HN 0.542 nan 8.190 nan 0.000 0.428 81 L N 5.066 126.380 121.223 0.152 0.000 2.381 81 L HA 0.919 5.261 4.340 0.003 0.000 0.274 81 L C -0.040 176.938 176.870 0.180 0.000 0.988 81 L CA 0.324 55.267 54.840 0.172 0.000 0.824 81 L CB 2.164 44.268 42.059 0.076 0.000 1.263 81 L HN 0.934 nan 8.230 nan 0.000 0.410 82 T N 1.074 115.774 114.554 0.244 0.000 2.903 82 T HA 0.951 5.303 4.350 0.003 0.000 0.299 82 T C -0.258 174.562 174.700 0.201 0.000 1.093 82 T CA -0.080 62.158 62.100 0.230 0.000 1.002 82 T CB 1.799 70.848 68.868 0.301 0.000 1.127 82 T HN 0.808 nan 8.240 nan 0.000 0.488 83 G N 0.232 109.152 108.800 0.200 0.000 3.253 83 G HA2 0.464 4.425 3.960 0.003 0.000 0.175 83 G HA3 0.464 4.425 3.960 0.003 0.000 0.175 83 G C -1.127 173.915 174.900 0.236 0.000 1.098 83 G CA -0.948 44.270 45.100 0.198 0.000 0.790 83 G HN 0.894 nan 8.290 nan 0.000 0.648 84 Y N 1.710 122.070 120.300 0.099 0.000 2.810 84 Y HA 0.395 4.947 4.550 0.003 0.000 0.332 84 Y C -0.268 175.683 175.900 0.086 0.000 1.243 84 Y CA 0.926 59.079 58.100 0.088 0.000 1.537 84 Y CB 0.358 38.820 38.460 0.003 0.000 1.265 84 Y HN 0.317 nan 8.280 nan 0.000 0.572 85 T N 7.894 122.094 114.554 -0.589 0.000 2.956 85 T HA 0.304 4.655 4.350 0.003 0.000 0.312 85 T C 0.341 174.664 174.700 -0.628 0.000 1.151 85 T CA -0.916 60.912 62.100 -0.453 0.000 1.024 85 T CB 1.945 70.802 68.868 -0.019 0.000 1.140 85 T HN 0.761 nan 8.240 nan 0.000 0.473 86 R N 0.635 120.862 120.500 -0.455 0.000 2.250 86 R HA 0.148 4.490 4.340 0.003 0.000 0.194 86 R C -0.109 176.144 176.300 -0.078 0.000 0.927 86 R CA 0.058 56.011 56.100 -0.246 0.000 1.052 86 R CB 0.346 30.579 30.300 -0.112 0.000 1.055 86 R HN 0.575 nan 8.270 nan 0.000 0.537 87 D N 1.036 121.405 120.400 -0.051 0.000 2.264 87 D HA 0.016 4.658 4.640 0.003 0.000 0.250 87 D C 0.571 176.912 176.300 0.068 0.000 1.113 87 D CA 0.112 54.134 54.000 0.036 0.000 0.871 87 D CB 1.745 42.592 40.800 0.078 0.000 1.167 87 D HN -0.033 nan 8.370 nan 0.000 0.447 88 K N 1.897 122.323 120.400 0.042 0.000 2.025 88 K HA -0.151 4.171 4.320 0.003 0.000 0.207 88 K C 1.729 178.338 176.600 0.015 0.000 1.049 88 K CA 1.481 57.777 56.287 0.015 0.000 0.933 88 K CB -0.028 32.479 32.500 0.010 0.000 0.714 88 K HN 0.474 nan 8.250 nan 0.000 0.438 89 S N 0.113 115.838 115.700 0.041 0.000 2.402 89 S HA -0.161 4.311 4.470 0.003 0.000 0.229 89 S C 1.903 176.521 174.600 0.030 0.000 1.021 89 S CA 0.784 59.001 58.200 0.027 0.000 0.974 89 S CB -0.675 62.550 63.200 0.042 0.000 0.800 89 S HN 0.398 nan 8.310 nan 0.000 0.484 90 F N 2.028 121.952 119.950 -0.044 0.000 2.102 90 F HA 0.036 4.564 4.527 0.003 0.000 0.298 90 F C 2.004 177.759 175.800 -0.074 0.000 1.105 90 F CA 1.156 59.129 58.000 -0.045 0.000 1.239 90 F CB -0.511 38.469 39.000 -0.033 0.000 0.991 90 F HN 0.240 nan 8.300 nan 0.000 0.474 91 L N 0.511 121.744 121.223 0.017 0.000 2.083 91 L HA -0.037 4.304 4.340 0.003 0.000 0.209 91 L C 2.465 179.215 176.870 -0.200 0.000 1.083 91 L CA 1.923 56.693 54.840 -0.117 0.000 0.752 91 L CB -1.385 40.586 42.059 -0.146 0.000 0.899 91 L HN 0.176 nan 8.230 nan 0.000 0.433 92 A N -0.882 121.844 122.820 -0.157 0.000 1.883 92 A HA -0.297 4.025 4.320 0.003 0.000 0.217 92 A C 2.334 179.803 177.584 -0.192 0.000 1.186 92 A CA 2.297 54.243 52.037 -0.150 0.000 0.624 92 A CB -0.736 18.203 19.000 -0.102 0.000 0.822 92 A HN 0.512 nan 8.150 nan 0.000 0.444 93 M N -0.153 119.308 119.600 -0.232 0.000 2.149 93 M HA -0.096 4.386 4.480 0.003 0.000 0.261 93 M C 1.857 177.947 176.300 -0.350 0.000 1.064 93 M CA 1.709 56.841 55.300 -0.280 0.000 1.102 93 M CB -0.612 31.793 32.600 -0.325 0.000 1.369 93 M HN 0.117 nan 8.290 nan 0.000 0.408 94 V N -1.036 118.634 119.914 -0.407 0.000 2.295 94 V HA -0.250 3.871 4.120 0.003 0.000 0.246 94 V C 2.352 178.247 176.094 -0.332 0.000 1.049 94 V CA 1.740 63.813 62.300 -0.380 0.000 1.024 94 V CB -0.768 30.869 31.823 -0.311 0.000 0.648 94 V HN 0.388 nan 8.190 nan 0.000 0.447 95 V N 0.151 119.904 119.914 -0.269 0.000 2.287 95 V HA -0.280 3.842 4.120 0.003 0.000 0.248 95 V C 2.297 178.252 176.094 -0.232 0.000 1.053 95 V CA 2.273 64.436 62.300 -0.229 0.000 1.027 95 V CB -0.696 31.032 31.823 -0.160 0.000 0.646 95 V HN 0.590 nan 8.190 nan 0.000 0.447 96 D N -0.201 120.065 120.400 -0.223 0.000 2.144 96 D HA -0.127 4.514 4.640 0.003 0.000 0.199 96 D C 2.078 178.207 176.300 -0.285 0.000 0.984 96 D CA 1.347 55.222 54.000 -0.209 0.000 0.834 96 D CB -0.080 40.613 40.800 -0.179 0.000 0.955 96 D HN 0.417 nan 8.370 nan 0.000 0.465 97 I N 0.508 120.846 120.570 -0.385 0.000 2.163 97 I HA -0.226 3.946 4.170 0.003 0.000 0.240 97 I C 2.507 178.367 176.117 -0.428 0.000 1.081 97 I CA 0.600 61.563 61.300 -0.561 0.000 1.353 97 I CB -0.219 37.422 38.000 -0.598 0.000 1.054 97 I HN -0.132 nan 8.210 nan 0.000 0.407 98 V N 0.716 120.398 119.914 -0.387 0.000 2.392 98 V HA -0.320 3.802 4.120 0.003 0.000 0.249 98 V C 2.476 178.436 176.094 -0.224 0.000 1.059 98 V CA 1.842 63.925 62.300 -0.360 0.000 1.051 98 V CB -0.805 30.678 31.823 -0.567 0.000 0.658 98 V HN 0.495 nan 8.190 nan 0.000 0.455 99 Q N -0.305 119.379 119.800 -0.194 0.000 2.061 99 Q HA -0.303 4.039 4.340 0.003 0.000 0.204 99 Q C 2.331 178.279 176.000 -0.088 0.000 0.984 99 Q CA 2.076 57.810 55.803 -0.115 0.000 0.846 99 Q CB -0.231 28.446 28.738 -0.102 0.000 0.902 99 Q HN 0.747 nan 8.270 nan 0.000 0.421 100 E N 0.767 120.899 120.200 -0.114 0.000 2.150 100 E HA -0.128 4.224 4.350 0.003 0.000 0.193 100 E C 2.002 178.601 176.600 -0.003 0.000 0.985 100 E CA 0.359 56.729 56.400 -0.050 0.000 0.814 100 E CB 0.059 29.729 29.700 -0.051 0.000 0.752 100 E HN 0.281 nan 8.360 nan 0.000 0.466 101 L N 0.340 121.540 121.223 -0.039 0.000 2.141 101 L HA -0.140 4.202 4.340 0.003 0.000 0.209 101 L C 2.400 179.288 176.870 0.030 0.000 1.094 101 L CA 1.123 55.987 54.840 0.040 0.000 0.763 101 L CB -0.175 41.892 42.059 0.013 0.000 0.908 101 L HN 0.063 nan 8.230 nan 0.000 0.437 102 K N -0.536 119.857 120.400 -0.011 0.000 2.228 102 K HA -0.106 4.215 4.320 0.003 0.000 0.202 102 K C 2.105 178.709 176.600 0.007 0.000 1.051 102 K CA 0.699 56.986 56.287 -0.001 0.000 0.960 102 K CB 0.112 32.605 32.500 -0.011 0.000 0.743 102 K HN 0.355 nan 8.250 nan 0.000 0.458 103 Q N 0.103 119.907 119.800 0.005 0.000 2.172 103 Q HA -0.190 4.152 4.340 0.003 0.000 0.200 103 Q C 2.040 178.053 176.000 0.022 0.000 0.964 103 Q CA 1.160 56.969 55.803 0.011 0.000 0.855 103 Q CB 0.095 28.838 28.738 0.008 0.000 0.918 103 Q HN 0.162 nan 8.270 nan 0.000 0.444 104 Q N 1.185 121.007 119.800 0.037 0.000 2.049 104 Q HA -0.078 4.264 4.340 0.003 0.000 0.198 104 Q C 0.005 176.025 176.000 0.032 0.000 0.971 104 Q CA 1.160 56.989 55.803 0.042 0.000 0.833 104 Q CB 0.262 29.042 28.738 0.070 0.000 0.896 104 Q HN 0.112 nan 8.270 nan 0.000 0.434 105 N N -0.371 118.350 118.700 0.036 0.000 2.531 105 N HA 0.295 5.036 4.740 0.003 0.000 0.268 105 N C -2.508 173.013 175.510 0.018 0.000 1.023 105 N CA -2.111 50.955 53.050 0.026 0.000 0.896 105 N CB 1.775 40.283 38.487 0.035 0.000 1.233 105 N HN -0.123 nan 8.380 nan 0.000 0.512 106 P HA -0.027 nan 4.420 nan 0.000 0.225 106 P C 0.385 177.688 177.300 0.005 0.000 1.148 106 P CA 1.054 64.159 63.100 0.009 0.000 0.779 106 P CB 0.288 31.993 31.700 0.009 0.000 0.780 107 R N -1.354 119.145 120.500 -0.001 0.000 2.300 107 R HA 0.196 4.538 4.340 0.003 0.000 0.199 107 R C 0.858 177.129 176.300 -0.048 0.000 0.920 107 R CA -0.403 55.689 56.100 -0.014 0.000 1.046 107 R CB -0.451 29.845 30.300 -0.008 0.000 0.984 107 R HN 0.217 nan 8.270 nan 0.000 0.493 108 L N 1.787 122.988 121.223 -0.036 0.000 2.543 108 L HA -0.026 4.315 4.340 0.003 0.000 0.285 108 L C -0.431 176.386 176.870 -0.088 0.000 1.236 108 L CA 0.284 55.085 54.840 -0.064 0.000 0.871 108 L CB 0.640 42.702 42.059 0.004 0.000 1.121 108 L HN -0.178 nan 8.230 nan 0.000 0.501 109 V N 5.771 125.560 119.914 -0.208 0.000 2.370 109 V HA 0.159 4.280 4.120 0.003 0.000 0.283 109 V C -0.672 175.487 176.094 0.108 0.000 1.023 109 V CA -0.464 61.763 62.300 -0.121 0.000 0.857 109 V CB 1.129 32.740 31.823 -0.353 0.000 0.985 109 V HN 0.560 nan 8.190 nan 0.000 0.443 110 Y N 5.995 126.302 120.300 0.012 0.000 2.518 110 Y HA 0.501 5.052 4.550 0.002 0.000 0.344 110 Y C -0.159 175.788 175.900 0.079 0.000 0.982 110 Y CA -1.342 56.783 58.100 0.042 0.000 1.234 110 Y CB 1.269 39.739 38.460 0.017 0.000 1.114 110 Y HN 0.360 nan 8.280 nan 0.000 0.515 111 V N 7.392 127.403 119.914 0.161 0.000 2.322 111 V HA 0.095 4.216 4.120 0.003 0.000 0.258 111 V C 0.211 176.215 176.094 -0.150 0.000 1.074 111 V CA -0.596 61.698 62.300 -0.009 0.000 0.909 111 V CB 0.036 31.927 31.823 0.114 0.000 1.090 111 V HN 0.915 nan 8.190 nan 0.000 0.486 112 C N 4.904 123.937 119.300 -0.444 0.000 2.285 112 C HA 0.524 4.986 4.460 0.003 0.000 0.335 112 C C 0.102 175.028 174.990 -0.106 0.000 1.267 112 C CA -0.543 58.269 59.018 -0.344 0.000 1.762 112 C CB 0.163 27.544 27.740 -0.599 0.000 2.365 112 C HN 0.884 nan 8.230 nan 0.000 0.527 113 D N 7.360 127.762 120.400 0.004 0.000 2.443 113 D HA 0.356 4.998 4.640 0.003 0.000 0.221 113 D C -2.051 174.249 176.300 0.000 0.000 1.097 113 D CA -1.949 52.054 54.000 0.005 0.000 0.865 113 D CB 1.211 42.043 40.800 0.053 0.000 1.034 113 D HN 0.496 nan 8.370 nan 0.000 0.511 114 P HA 0.024 nan 4.420 nan 0.000 0.241 114 P C -0.341 176.750 177.300 -0.348 0.000 1.760 114 P CA -0.321 62.539 63.100 -0.400 0.000 1.081 114 P CB 0.033 31.443 31.700 -0.484 0.000 1.975 115 V N 4.201 124.048 119.914 -0.112 0.000 2.446 115 V HA 0.007 4.128 4.120 0.003 0.000 0.276 115 V C 1.677 177.785 176.094 0.024 0.000 1.030 115 V CA 0.607 62.943 62.300 0.061 0.000 1.033 115 V CB 0.169 32.163 31.823 0.285 0.000 0.993 115 V HN 0.379 nan 8.190 nan 0.000 0.477 116 L N 3.653 124.866 121.223 -0.016 0.000 2.806 116 L HA 0.651 4.993 4.340 0.003 0.000 0.242 116 L C 0.970 177.754 176.870 -0.143 0.000 1.068 116 L CA 0.678 55.487 54.840 -0.051 0.000 0.923 116 L CB 0.719 42.679 42.059 -0.165 0.000 1.364 116 L HN 0.844 nan 8.230 nan 0.000 0.511 117 G N -1.194 107.421 108.800 -0.307 0.000 2.324 117 G HA2 0.275 4.237 3.960 0.003 0.000 0.293 117 G HA3 0.275 4.237 3.960 0.003 0.000 0.293 117 G C -2.443 172.252 174.900 -0.341 0.000 1.297 117 G CA -0.412 44.143 45.100 -0.909 0.000 0.853 117 G HN -0.184 nan 8.290 nan 0.000 0.535 118 D N -0.818 119.327 120.400 -0.425 0.000 2.652 118 D HA 0.606 5.248 4.640 0.003 0.000 0.285 118 D C -0.816 175.293 176.300 -0.319 0.000 1.173 118 D CA -0.398 53.530 54.000 -0.121 0.000 0.981 118 D CB 2.119 43.004 40.800 0.140 0.000 1.440 118 D HN 0.432 nan 8.370 nan 0.000 0.485 119 K N 0.198 120.524 120.400 -0.124 0.000 2.259 119 K HA 0.538 4.859 4.320 0.003 0.000 0.249 119 K C -1.067 175.583 176.600 0.083 0.000 0.942 119 K CA -0.756 55.456 56.287 -0.125 0.000 0.816 119 K CB 2.277 34.703 32.500 -0.122 0.000 1.155 119 K HN 0.264 nan 8.250 nan 0.000 0.428 120 W N 2.500 123.707 121.300 -0.155 0.000 2.587 120 W HA 0.185 4.846 4.660 0.002 0.000 0.324 120 W C -0.293 176.176 176.519 -0.084 0.000 1.008 120 W CA 0.188 57.473 57.345 -0.100 0.000 1.265 120 W CB 0.673 30.079 29.460 -0.089 0.000 1.328 120 W HN 0.719 nan 8.180 nan 0.000 0.432 121 D N 0.699 121.095 120.400 -0.007 0.000 4.486 121 D HA -0.260 4.382 4.640 0.003 0.000 0.134 121 D C 1.620 177.912 176.300 -0.014 0.000 0.739 121 D CA 2.251 56.244 54.000 -0.010 0.000 1.119 121 D CB -1.310 39.519 40.800 0.049 0.000 0.594 121 D HN 0.575 nan 8.370 nan 0.000 0.569 122 G N 1.231 110.034 108.800 0.004 0.000 2.484 122 G HA2 -0.031 3.930 3.960 0.003 0.000 0.215 122 G HA3 -0.031 3.930 3.960 0.003 0.000 0.215 122 G C 0.722 175.608 174.900 -0.023 0.000 1.219 122 G CA 1.861 46.955 45.100 -0.009 0.000 0.791 122 G HN 0.590 nan 8.290 nan 0.000 0.550 123 E N -2.356 117.826 120.200 -0.030 0.000 2.459 123 E HA 0.541 4.893 4.350 0.003 0.000 0.275 123 E C -0.347 176.153 176.600 -0.167 0.000 0.987 123 E CA -0.430 55.928 56.400 -0.071 0.000 0.828 123 E CB 1.270 30.951 29.700 -0.031 0.000 1.428 123 E HN 0.252 nan 8.360 nan 0.000 0.457 124 G N -0.219 108.333 108.800 -0.413 0.000 3.075 124 G HA2 0.610 4.572 3.960 0.003 0.000 0.253 124 G HA3 0.610 4.572 3.960 0.003 0.000 0.253 124 G C -1.133 173.375 174.900 -0.654 0.000 1.353 124 G CA -0.302 44.397 45.100 -0.669 0.000 1.051 124 G HN 0.526 nan 8.290 nan 0.000 0.553 125 S N -1.372 113.942 115.700 -0.643 0.000 2.546 125 S HA 0.629 5.100 4.470 0.003 0.000 0.274 125 S C -0.576 173.853 174.600 -0.286 0.000 1.121 125 S CA -0.744 57.266 58.200 -0.318 0.000 0.887 125 S CB 1.758 64.862 63.200 -0.160 0.000 1.094 125 S HN 0.517 nan 8.310 nan 0.000 0.474 126 M N 2.881 122.459 119.600 -0.036 0.000 2.211 126 M HA 0.278 4.760 4.480 0.003 0.000 0.356 126 M C -1.026 175.268 176.300 -0.011 0.000 1.216 126 M CA -0.446 54.841 55.300 -0.022 0.000 1.134 126 M CB 0.393 33.054 32.600 0.101 0.000 1.564 126 M HN 0.864 nan 8.290 nan 0.000 0.463 127 Y N 1.328 121.696 120.300 0.114 0.000 2.631 127 Y HA 0.721 5.273 4.550 0.003 0.000 0.361 127 Y C -0.894 175.109 175.900 0.172 0.000 0.941 127 Y CA -1.236 56.926 58.100 0.102 0.000 1.327 127 Y CB -0.302 38.191 38.460 0.055 0.000 1.299 127 Y HN 0.302 nan 8.280 nan 0.000 0.578 128 V N 0.721 120.803 119.914 0.281 0.000 3.023 128 V HA 0.363 4.484 4.120 0.003 0.000 0.294 128 V C -2.573 173.593 176.094 0.120 0.000 1.324 128 V CA -2.056 60.362 62.300 0.198 0.000 0.979 128 V CB 2.850 34.772 31.823 0.164 0.000 1.093 128 V HN 0.096 nan 8.190 nan 0.000 0.434 129 P HA 0.082 nan 4.420 nan 0.000 0.263 129 P C 0.653 177.993 177.300 0.067 0.000 1.175 129 P CA 0.398 63.541 63.100 0.072 0.000 0.761 129 P CB 0.565 32.299 31.700 0.056 0.000 0.794 130 E N 1.857 122.092 120.200 0.058 0.000 2.150 130 E HA -0.193 4.159 4.350 0.003 0.000 0.193 130 E C 1.287 177.914 176.600 0.045 0.000 0.985 130 E CA 1.145 57.574 56.400 0.049 0.000 0.814 130 E CB -0.210 29.514 29.700 0.041 0.000 0.752 130 E HN 0.643 nan 8.360 nan 0.000 0.466 131 D N 0.921 121.346 120.400 0.041 0.000 2.403 131 D HA -0.171 4.471 4.640 0.003 0.000 0.227 131 D C 1.704 178.025 176.300 0.036 0.000 0.995 131 D CA 0.540 54.560 54.000 0.033 0.000 0.928 131 D CB 0.030 40.846 40.800 0.027 0.000 0.887 131 D HN 0.172 nan 8.370 nan 0.000 0.529 132 L N -0.227 121.030 121.223 0.057 0.000 2.307 132 L HA 0.113 4.455 4.340 0.003 0.000 0.211 132 L C 2.122 179.082 176.870 0.150 0.000 1.099 132 L CA 0.316 55.204 54.840 0.080 0.000 0.816 132 L CB -0.406 41.721 42.059 0.113 0.000 0.952 132 L HN -0.000 nan 8.230 nan 0.000 0.455 133 L N 0.541 121.839 121.223 0.124 0.000 2.012 133 L HA -0.112 4.229 4.340 0.003 0.000 0.210 133 L C -0.577 176.354 176.870 0.102 0.000 1.073 133 L CA 2.171 57.080 54.840 0.115 0.000 0.748 133 L CB -1.615 40.463 42.059 0.032 0.000 0.891 133 L HN 0.139 nan 8.230 nan 0.000 0.431 134 P HA -0.157 nan 4.420 nan 0.000 0.214 134 P C 2.037 179.357 177.300 0.033 0.000 1.163 134 P CA 1.955 65.076 63.100 0.035 0.000 0.889 134 P CB -0.109 31.602 31.700 0.018 0.000 0.790 135 V N -1.879 118.040 119.914 0.009 0.000 2.324 135 V HA -0.299 3.823 4.120 0.003 0.000 0.250 135 V C 2.232 178.292 176.094 -0.056 0.000 1.060 135 V CA 1.907 64.176 62.300 -0.051 0.000 1.042 135 V CB -1.585 30.166 31.823 -0.120 0.000 0.650 135 V HN 0.041 nan 8.190 nan 0.000 0.450 136 Y N 0.649 120.945 120.300 -0.006 0.000 2.133 136 Y HA -0.158 4.394 4.550 0.002 0.000 0.287 136 Y C 2.567 178.460 175.900 -0.012 0.000 1.134 136 Y CA 1.686 59.782 58.100 -0.006 0.000 1.133 136 Y CB -0.397 38.051 38.460 -0.019 0.000 0.987 136 Y HN 0.154 nan 8.280 nan 0.000 0.502 137 K N -0.120 120.371 120.400 0.152 0.000 2.026 137 K HA -0.208 4.114 4.320 0.003 0.000 0.208 137 K C 1.958 178.587 176.600 0.049 0.000 1.048 137 K CA 2.008 58.338 56.287 0.071 0.000 0.929 137 K CB -0.181 32.340 32.500 0.035 0.000 0.713 137 K HN 0.422 nan 8.250 nan 0.000 0.439 138 E N 0.168 120.389 120.200 0.036 0.000 2.060 138 E HA -0.074 4.278 4.350 0.003 0.000 0.189 138 E C 1.826 178.435 176.600 0.014 0.000 0.974 138 E CA 0.911 57.322 56.400 0.018 0.000 0.808 138 E CB 0.255 29.959 29.700 0.007 0.000 0.768 138 E HN 0.150 nan 8.360 nan 0.000 0.453 139 K N -0.099 120.302 120.400 0.002 0.000 2.313 139 K HA 0.092 4.413 4.320 0.003 0.000 0.197 139 K C 1.953 178.560 176.600 0.012 0.000 1.061 139 K CA 0.167 56.448 56.287 -0.010 0.000 0.980 139 K CB 0.799 33.272 32.500 -0.045 0.000 0.888 139 K HN -0.072 nan 8.250 nan 0.000 0.502 140 V N 0.763 120.691 119.914 0.023 0.000 2.283 140 V HA -0.154 3.967 4.120 0.003 0.000 0.239 140 V C 2.171 178.366 176.094 0.169 0.000 1.035 140 V CA 1.139 63.503 62.300 0.106 0.000 1.018 140 V CB -0.251 31.602 31.823 0.049 0.000 0.658 140 V HN -0.042 nan 8.190 nan 0.000 0.459 141 V N 0.733 120.735 119.914 0.147 0.000 2.324 141 V HA -0.186 3.936 4.120 0.003 0.000 0.250 141 V C 0.018 176.146 176.094 0.056 0.000 1.060 141 V CA 2.590 64.935 62.300 0.076 0.000 1.042 141 V CB -1.877 29.976 31.823 0.050 0.000 0.650 141 V HN 0.485 nan 8.190 nan 0.000 0.450 142 P HA -0.124 nan 4.420 nan 0.000 0.218 142 P C 1.893 179.237 177.300 0.074 0.000 1.148 142 P CA 1.346 64.479 63.100 0.055 0.000 0.822 142 P CB 0.002 31.728 31.700 0.043 0.000 0.784 143 L N -1.890 119.403 121.223 0.117 0.000 2.270 143 L HA 0.070 4.412 4.340 0.003 0.000 0.210 143 L C 1.164 178.194 176.870 0.267 0.000 1.104 143 L CA -0.141 54.804 54.840 0.175 0.000 0.804 143 L CB -0.634 41.540 42.059 0.192 0.000 0.937 143 L HN -0.114 nan 8.230 nan 0.000 0.450 144 A N -0.087 122.836 122.820 0.172 0.000 2.462 144 A HA 0.017 4.339 4.320 0.003 0.000 0.243 144 A C 0.145 177.720 177.584 -0.016 0.000 1.076 144 A CA 0.041 52.025 52.037 -0.089 0.000 0.773 144 A CB 0.148 18.949 19.000 -0.331 0.000 1.010 144 A HN 0.295 nan 8.150 nan 0.000 0.493 145 D N 0.203 120.596 120.400 -0.012 0.000 2.392 145 D HA 0.270 4.911 4.640 0.003 0.000 0.206 145 D C -0.238 176.078 176.300 0.026 0.000 1.046 145 D CA 0.634 54.655 54.000 0.036 0.000 0.865 145 D CB 0.359 41.199 40.800 0.066 0.000 0.969 145 D HN 0.472 nan 8.370 nan 0.000 0.509 146 I N 1.826 122.381 120.570 -0.026 0.000 2.586 146 I HA 0.307 4.478 4.170 0.003 0.000 0.288 146 I C -1.188 174.885 176.117 -0.073 0.000 1.147 146 I CA -0.880 60.416 61.300 -0.006 0.000 1.047 146 I CB 2.202 40.239 38.000 0.062 0.000 1.244 146 I HN -0.159 nan 8.210 nan 0.000 0.429 147 I N 2.529 123.058 120.570 -0.068 0.000 2.569 147 I HA 0.675 4.847 4.170 0.003 0.000 0.296 147 I C -0.092 175.987 176.117 -0.063 0.000 1.028 147 I CA -0.490 60.754 61.300 -0.094 0.000 1.082 147 I CB 2.323 40.252 38.000 -0.119 0.000 1.264 147 I HN 0.562 nan 8.210 nan 0.000 0.429 148 T N 1.948 116.463 114.554 -0.066 0.000 3.401 148 T HA 0.509 4.860 4.350 0.003 0.000 0.341 148 T C -2.673 171.946 174.700 -0.136 0.000 1.674 148 T CA -1.454 60.596 62.100 -0.085 0.000 1.600 148 T CB 0.415 69.272 68.868 -0.019 0.000 0.974 148 T HN 0.533 nan 8.240 nan 0.000 0.672 149 P HA 0.389 nan 4.420 nan 0.000 0.287 149 P C -0.639 176.578 177.300 -0.138 0.000 1.279 149 P CA -0.656 62.361 63.100 -0.139 0.000 0.867 149 P CB 1.353 32.965 31.700 -0.148 0.000 1.127 150 N N -0.012 118.628 118.700 -0.100 0.000 2.364 150 N HA 0.039 4.781 4.740 0.003 0.000 0.264 150 N C 1.320 176.801 175.510 -0.049 0.000 1.263 150 N CA -0.426 52.578 53.050 -0.076 0.000 0.959 150 N CB -0.195 38.278 38.487 -0.024 0.000 1.204 150 N HN 0.453 nan 8.380 nan 0.000 0.550 151 Q N -1.032 118.754 119.800 -0.023 0.000 2.029 151 Q HA -0.234 4.108 4.340 0.003 0.000 0.209 151 Q C 1.489 177.498 176.000 0.016 0.000 0.999 151 Q CA 1.777 57.574 55.803 -0.010 0.000 0.857 151 Q CB -0.308 28.432 28.738 0.003 0.000 0.926 151 Q HN 0.666 nan 8.270 nan 0.000 0.415 152 F N 1.428 121.323 119.950 -0.092 0.000 2.192 152 F HA -0.192 4.336 4.527 0.003 0.000 0.301 152 F C 1.696 177.430 175.800 -0.110 0.000 1.079 152 F CA 1.923 59.864 58.000 -0.097 0.000 1.303 152 F CB 0.014 38.953 39.000 -0.100 0.000 1.024 152 F HN 0.197 nan 8.300 nan 0.000 0.494 153 E N -0.447 119.654 120.200 -0.166 0.000 2.230 153 E HA -0.017 4.335 4.350 0.003 0.000 0.192 153 E C 2.263 178.711 176.600 -0.252 0.000 0.987 153 E CA 0.680 56.917 56.400 -0.272 0.000 0.841 153 E CB -0.291 29.305 29.700 -0.174 0.000 0.783 153 E HN 0.429 nan 8.360 nan 0.000 0.481 154 A N 1.311 124.022 122.820 -0.181 0.000 2.066 154 A HA -0.151 4.171 4.320 0.003 0.000 0.218 154 A C 1.804 179.294 177.584 -0.157 0.000 1.157 154 A CA 0.924 52.871 52.037 -0.150 0.000 0.670 154 A CB -0.138 18.796 19.000 -0.110 0.000 0.804 154 A HN 0.119 nan 8.150 nan 0.000 0.453 155 E N -0.184 119.897 120.200 -0.200 0.000 2.076 155 E HA -0.006 4.345 4.350 0.003 0.000 0.190 155 E C 1.807 178.260 176.600 -0.245 0.000 0.979 155 E CA 0.655 56.940 56.400 -0.193 0.000 0.807 155 E CB -0.186 29.403 29.700 -0.184 0.000 0.761 155 E HN 0.575 nan 8.360 nan 0.000 0.454 156 L N 0.798 121.789 121.223 -0.387 0.000 2.093 156 L HA -0.136 4.205 4.340 0.003 0.000 0.208 156 L C 2.320 179.065 176.870 -0.208 0.000 1.085 156 L CA 0.777 55.406 54.840 -0.351 0.000 0.755 156 L CB -0.212 41.551 42.059 -0.492 0.000 0.904 156 L HN 0.172 nan 8.230 nan 0.000 0.435 157 L N -0.806 120.302 121.223 -0.192 0.000 2.291 157 L HA -0.095 4.246 4.340 0.003 0.000 0.214 157 L C 2.396 179.214 176.870 -0.086 0.000 1.120 157 L CA 1.153 55.919 54.840 -0.123 0.000 0.799 157 L CB -0.234 41.749 42.059 -0.127 0.000 0.925 157 L HN 0.363 nan 8.230 nan 0.000 0.446 158 S N -2.292 113.353 115.700 -0.093 0.000 2.520 158 S HA 0.245 4.717 4.470 0.003 0.000 0.219 158 S C 1.557 176.126 174.600 -0.051 0.000 1.028 158 S CA 0.410 58.574 58.200 -0.061 0.000 0.921 158 S CB 1.071 64.238 63.200 -0.054 0.000 0.844 158 S HN 0.393 nan 8.310 nan 0.000 0.495 159 G N 1.819 110.577 108.800 -0.069 0.000 2.205 159 G HA2 -0.229 3.733 3.960 0.003 0.000 0.261 159 G HA3 -0.229 3.733 3.960 0.003 0.000 0.261 159 G C 0.090 174.971 174.900 -0.033 0.000 0.980 159 G CA 0.022 45.091 45.100 -0.051 0.000 0.632 159 G HN 0.515 nan 8.290 nan 0.000 0.533 160 R N 0.675 121.157 120.500 -0.030 0.000 2.229 160 R HA 0.429 4.771 4.340 0.003 0.000 0.328 160 R C 0.236 176.536 176.300 0.001 0.000 1.009 160 R CA -0.648 55.450 56.100 -0.003 0.000 0.864 160 R CB 1.377 31.679 30.300 0.003 0.000 1.085 160 R HN 0.300 nan 8.270 nan 0.000 0.453 161 K N 2.825 123.247 120.400 0.038 0.000 2.270 161 K HA 0.273 4.595 4.320 0.003 0.000 0.276 161 K C -0.150 176.493 176.600 0.071 0.000 1.023 161 K CA -0.137 56.167 56.287 0.029 0.000 0.955 161 K CB 0.654 33.192 32.500 0.064 0.000 0.975 161 K HN 0.456 nan 8.250 nan 0.000 0.471 162 I N 4.082 124.635 120.570 -0.027 0.000 2.354 162 I HA 0.164 4.336 4.170 0.003 0.000 0.292 162 I C -0.037 176.030 176.117 -0.084 0.000 0.989 162 I CA -0.545 60.766 61.300 0.019 0.000 1.188 162 I CB 1.346 39.341 38.000 -0.008 0.000 1.342 162 I HN 0.797 nan 8.210 nan 0.000 0.457 163 H N 2.064 121.135 119.070 0.003 0.000 2.927 163 H HA 0.187 4.744 4.556 0.003 0.000 0.255 163 H C 0.389 175.718 175.328 0.002 0.000 0.974 163 H CA 0.057 56.107 56.048 0.004 0.000 1.199 163 H CB 0.606 30.370 29.762 0.004 0.000 1.447 163 H HN 0.604 nan 8.280 nan 0.000 0.467 164 S N -0.993 114.785 115.700 0.131 0.000 2.697 164 S HA 0.143 4.615 4.470 0.003 0.000 0.289 164 S C 0.877 175.502 174.600 0.042 0.000 1.149 164 S CA -0.869 57.372 58.200 0.068 0.000 0.850 164 S CB 2.503 65.736 63.200 0.054 0.000 1.151 164 S HN 0.233 nan 8.310 nan 0.000 0.491 165 Q N 0.119 119.935 119.800 0.027 0.000 2.181 165 Q HA -0.176 4.166 4.340 0.003 0.000 0.205 165 Q C 1.138 177.151 176.000 0.021 0.000 0.980 165 Q CA 2.023 57.837 55.803 0.019 0.000 0.862 165 Q CB -0.199 28.547 28.738 0.013 0.000 0.905 165 Q HN 0.810 nan 8.270 nan 0.000 0.429 166 E N 0.312 120.525 120.200 0.022 0.000 2.158 166 E HA -0.107 4.245 4.350 0.003 0.000 0.191 166 E C 1.593 178.208 176.600 0.025 0.000 0.982 166 E CA 1.075 57.487 56.400 0.020 0.000 0.823 166 E CB 0.124 29.832 29.700 0.014 0.000 0.766 166 E HN 0.419 nan 8.360 nan 0.000 0.468 167 E N 0.501 120.722 120.200 0.034 0.000 2.208 167 E HA -0.061 4.290 4.350 0.003 0.000 0.193 167 E C 1.958 178.577 176.600 0.032 0.000 0.988 167 E CA 0.693 57.118 56.400 0.041 0.000 0.828 167 E CB -0.028 29.719 29.700 0.078 0.000 0.763 167 E HN 0.255 nan 8.360 nan 0.000 0.478 168 A N 1.350 124.186 122.820 0.026 0.000 1.898 168 A HA -0.106 4.216 4.320 0.003 0.000 0.216 168 A C 2.166 179.757 177.584 0.011 0.000 1.181 168 A CA 0.813 52.856 52.037 0.011 0.000 0.620 168 A CB -0.489 18.515 19.000 0.007 0.000 0.819 168 A HN 0.121 nan 8.150 nan 0.000 0.442 169 L N -1.515 119.722 121.223 0.022 0.000 2.201 169 L HA -0.116 4.225 4.340 0.003 0.000 0.212 169 L C 2.769 179.663 176.870 0.039 0.000 1.105 169 L CA 1.256 56.116 54.840 0.034 0.000 0.775 169 L CB -0.407 41.673 42.059 0.035 0.000 0.913 169 L HN 0.327 nan 8.230 nan 0.000 0.440 170 R N -0.256 120.262 120.500 0.029 0.000 2.066 170 R HA -0.102 4.239 4.340 0.003 0.000 0.232 170 R C 2.244 178.558 176.300 0.024 0.000 1.131 170 R CA 1.131 57.248 56.100 0.028 0.000 0.955 170 R CB -0.379 29.934 30.300 0.022 0.000 0.851 170 R HN 0.052 nan 8.270 nan 0.000 0.432 171 V N 0.601 120.521 119.914 0.011 0.000 2.407 171 V HA -0.255 3.866 4.120 0.003 0.000 0.248 171 V C 2.162 178.243 176.094 -0.022 0.000 1.055 171 V CA 1.764 64.059 62.300 -0.008 0.000 1.049 171 V CB -0.340 31.470 31.823 -0.021 0.000 0.662 171 V HN 0.379 nan 8.190 nan 0.000 0.455 172 M N -0.601 118.989 119.600 -0.017 0.000 2.175 172 M HA -0.167 4.315 4.480 0.003 0.000 0.264 172 M C 1.891 178.193 176.300 0.004 0.000 1.063 172 M CA 1.744 57.010 55.300 -0.056 0.000 1.119 172 M CB -0.529 32.053 32.600 -0.030 0.000 1.377 172 M HN 0.265 nan 8.290 nan 0.000 0.415 173 D N 0.294 120.761 120.400 0.111 0.000 2.178 173 D HA -0.115 4.527 4.640 0.003 0.000 0.201 173 D C 1.915 178.288 176.300 0.122 0.000 0.980 173 D CA 1.259 55.371 54.000 0.187 0.000 0.842 173 D CB -0.069 40.794 40.800 0.106 0.000 0.948 173 D HN 0.326 nan 8.370 nan 0.000 0.472 174 M N -0.416 119.215 119.600 0.052 0.000 2.099 174 M HA -0.098 4.383 4.480 0.003 0.000 0.262 174 M C 2.194 178.506 176.300 0.020 0.000 1.067 174 M CA 1.028 56.346 55.300 0.029 0.000 1.124 174 M CB -0.291 32.312 32.600 0.005 0.000 1.353 174 M HN 0.020 nan 8.290 nan 0.000 0.410 175 L N -0.848 120.360 121.223 -0.024 0.000 2.013 175 L HA -0.284 4.057 4.340 0.003 0.000 0.212 175 L C 2.698 179.553 176.870 -0.024 0.000 1.073 175 L CA 1.261 56.064 54.840 -0.061 0.000 0.753 175 L CB -1.315 40.660 42.059 -0.140 0.000 0.890 175 L HN 0.379 nan 8.230 nan 0.000 0.432 176 H N 0.046 119.115 119.070 -0.002 0.000 2.357 176 H HA -0.177 4.381 4.556 0.003 0.000 0.296 176 H C 2.588 177.920 175.328 0.005 0.000 1.108 176 H CA 1.990 58.040 56.048 0.004 0.000 1.273 176 H CB -0.338 29.428 29.762 0.006 0.000 1.367 176 H HN 0.459 nan 8.280 nan 0.000 0.498 177 S N -0.193 115.590 115.700 0.139 0.000 2.507 177 S HA -0.070 4.401 4.470 0.003 0.000 0.235 177 S C 2.051 176.682 174.600 0.052 0.000 0.988 177 S CA 0.667 58.913 58.200 0.075 0.000 0.944 177 S CB -0.268 62.964 63.200 0.053 0.000 0.762 177 S HN 0.277 nan 8.310 nan 0.000 0.526 178 M N 0.538 120.165 119.600 0.046 0.000 2.558 178 M HA 0.257 4.739 4.480 0.003 0.000 0.255 178 M C 1.812 178.134 176.300 0.037 0.000 1.113 178 M CA 0.901 56.219 55.300 0.030 0.000 1.097 178 M CB 0.308 32.916 32.600 0.014 0.000 1.426 178 M HN 0.680 nan 8.290 nan 0.000 0.488 179 G N -0.761 108.070 108.800 0.052 0.000 3.898 179 G HA2 -0.077 3.885 3.960 0.003 0.000 0.196 179 G HA3 -0.077 3.885 3.960 0.003 0.000 0.196 179 G C -2.368 172.574 174.900 0.070 0.000 1.322 179 G CA -0.898 44.235 45.100 0.056 0.000 0.942 179 G HN 0.190 nan 8.290 nan 0.000 0.400 180 P HA 0.267 nan 4.420 nan 0.000 0.260 180 P C -0.282 177.113 177.300 0.158 0.000 1.172 180 P CA 0.606 63.733 63.100 0.044 0.000 0.760 180 P CB 0.601 32.276 31.700 -0.043 0.000 0.773 181 D N 0.491 120.981 120.400 0.151 0.000 2.348 181 D HA 0.013 4.654 4.640 0.003 0.000 0.211 181 D C 0.055 176.514 176.300 0.265 0.000 0.998 181 D CA 1.208 55.331 54.000 0.205 0.000 0.873 181 D CB 0.256 41.123 40.800 0.112 0.000 0.925 181 D HN 0.259 nan 8.370 nan 0.000 0.524 182 T N 0.349 115.005 114.554 0.170 0.000 2.949 182 T HA 0.435 4.786 4.350 0.003 0.000 0.300 182 T C -0.703 174.003 174.700 0.011 0.000 0.988 182 T CA -0.492 61.692 62.100 0.141 0.000 0.993 182 T CB 2.273 71.215 68.868 0.122 0.000 0.984 182 T HN -0.360 nan 8.240 nan 0.000 0.442 183 V N 4.178 124.050 119.914 -0.069 0.000 2.487 183 V HA 0.627 4.749 4.120 0.003 0.000 0.298 183 V C -0.469 175.593 176.094 -0.052 0.000 1.028 183 V CA -0.737 61.472 62.300 -0.152 0.000 0.860 183 V CB 1.921 33.521 31.823 -0.371 0.000 0.991 183 V HN 0.675 nan 8.190 nan 0.000 0.427 184 V N 6.207 126.103 119.914 -0.030 0.000 2.443 184 V HA 0.472 4.593 4.120 0.003 0.000 0.293 184 V C -0.177 175.867 176.094 -0.083 0.000 1.021 184 V CA -0.423 61.877 62.300 0.001 0.000 0.848 184 V CB 1.947 33.839 31.823 0.114 0.000 0.998 184 V HN 0.718 nan 8.190 nan 0.000 0.424 185 I N 4.689 125.210 120.570 -0.082 0.000 2.322 185 I HA 0.120 4.292 4.170 0.003 0.000 0.292 185 I C 1.741 177.748 176.117 -0.183 0.000 1.060 185 I CA 0.023 61.251 61.300 -0.120 0.000 1.309 185 I CB 1.563 39.518 38.000 -0.075 0.000 1.415 185 I HN 0.833 nan 8.210 nan 0.000 0.492 186 T N 0.843 115.198 114.554 -0.331 0.000 3.072 186 T HA 0.017 4.368 4.350 0.003 0.000 0.266 186 T C 0.518 175.049 174.700 -0.282 0.000 1.127 186 T CA 0.353 62.119 62.100 -0.556 0.000 1.107 186 T CB -0.213 68.141 68.868 -0.858 0.000 0.910 186 T HN 0.641 nan 8.240 nan 0.000 0.513 187 S N -0.094 115.512 115.700 -0.157 0.000 2.580 187 S HA 0.587 5.058 4.470 0.003 0.000 0.281 187 S C -0.959 173.607 174.600 -0.056 0.000 1.129 187 S CA -0.645 57.505 58.200 -0.083 0.000 0.862 187 S CB 1.588 64.745 63.200 -0.073 0.000 1.090 187 S HN 0.911 nan 8.310 nan 0.000 0.451 188 S N -0.005 115.673 115.700 -0.037 0.000 2.596 188 S HA 0.620 5.091 4.470 0.003 0.000 0.270 188 S C -0.860 173.724 174.600 -0.027 0.000 1.155 188 S CA -0.753 57.430 58.200 -0.029 0.000 0.827 188 S CB 1.458 64.645 63.200 -0.022 0.000 1.130 188 S HN 0.516 nan 8.310 nan 0.000 0.467 189 D N 0.700 121.083 120.400 -0.028 0.000 2.355 189 D HA 0.182 4.823 4.640 0.003 0.000 0.218 189 D C 0.560 176.851 176.300 -0.015 0.000 1.004 189 D CA 0.279 54.261 54.000 -0.030 0.000 0.880 189 D CB -0.209 40.569 40.800 -0.038 0.000 0.911 189 D HN 0.479 nan 8.370 nan 0.000 0.528 190 L N 2.799 124.018 121.223 -0.007 0.000 2.543 190 L HA 0.039 4.381 4.340 0.003 0.000 0.285 190 L C -1.769 175.107 176.870 0.010 0.000 1.236 190 L CA -0.873 53.969 54.840 0.004 0.000 0.871 190 L CB -0.334 41.729 42.059 0.007 0.000 1.121 190 L HN -0.125 nan 8.230 nan 0.000 0.501 191 P HA 0.140 nan 4.420 nan 0.000 0.281 191 P C -0.902 176.400 177.300 0.003 0.000 1.249 191 P CA -0.453 62.654 63.100 0.011 0.000 0.810 191 P CB 1.806 33.510 31.700 0.006 0.000 1.008 192 S N 1.091 116.789 115.700 -0.004 0.000 2.536 192 S HA 0.545 5.017 4.470 0.003 0.000 0.298 192 S C -2.000 172.544 174.600 -0.093 0.000 1.083 192 S CA -1.782 56.388 58.200 -0.051 0.000 0.995 192 S CB 0.943 64.105 63.200 -0.064 0.000 1.058 192 S HN 0.153 nan 8.310 nan 0.000 0.488 193 P HA 0.050 nan 4.420 nan 0.000 0.237 193 P C 0.964 178.159 177.300 -0.175 0.000 1.178 193 P CA 0.461 63.493 63.100 -0.113 0.000 0.766 193 P CB 0.200 31.843 31.700 -0.095 0.000 0.876 194 Q N -0.658 118.950 119.800 -0.321 0.000 2.230 194 Q HA 0.176 4.518 4.340 0.003 0.000 0.202 194 Q C 1.250 177.057 176.000 -0.321 0.000 0.963 194 Q CA 1.246 56.734 55.803 -0.525 0.000 0.866 194 Q CB -0.131 27.792 28.738 -1.358 0.000 0.931 194 Q HN 0.249 nan 8.270 nan 0.000 0.452 195 G N -0.214 108.493 108.800 -0.155 0.000 2.369 195 G HA2 -0.071 3.891 3.960 0.003 0.000 0.295 195 G HA3 -0.071 3.891 3.960 0.003 0.000 0.295 195 G C 0.114 175.084 174.900 0.117 0.000 1.298 195 G CA -0.052 45.066 45.100 0.031 0.000 0.940 195 G HN 0.055 nan 8.290 nan 0.000 0.536 196 S N -0.471 115.294 115.700 0.108 0.000 2.489 196 S HA -0.029 4.442 4.470 0.003 0.000 0.228 196 S C 1.244 175.905 174.600 0.102 0.000 0.995 196 S CA 1.280 59.530 58.200 0.084 0.000 0.934 196 S CB -0.232 62.991 63.200 0.039 0.000 0.771 196 S HN 1.139 nan 8.310 nan 0.000 0.522 197 N N 0.605 119.399 118.700 0.157 0.000 2.623 197 N HA 0.090 4.831 4.740 0.003 0.000 0.263 197 N C -1.393 174.049 175.510 -0.114 0.000 1.218 197 N CA -0.239 52.824 53.050 0.021 0.000 0.949 197 N CB -0.531 37.931 38.487 -0.042 0.000 1.270 197 N HN 0.414 nan 8.380 nan 0.000 0.507 198 Y N 0.498 120.787 120.300 -0.019 0.000 2.332 198 Y HA 0.308 4.860 4.550 0.003 0.000 0.325 198 Y C -0.178 175.710 175.900 -0.020 0.000 1.054 198 Y CA -1.388 56.703 58.100 -0.015 0.000 1.119 198 Y CB 1.366 39.817 38.460 -0.015 0.000 1.168 198 Y HN 0.015 nan 8.280 nan 0.000 0.439 199 L N 2.065 123.330 121.223 0.070 0.000 2.399 199 L HA 0.743 5.085 4.340 0.003 0.000 0.265 199 L C -0.710 176.199 176.870 0.065 0.000 1.089 199 L CA -0.802 54.061 54.840 0.038 0.000 0.802 199 L CB 0.738 42.794 42.059 -0.005 0.000 1.180 199 L HN 0.459 nan 8.230 nan 0.000 0.454 200 I N 2.054 122.646 120.570 0.037 0.000 2.406 200 I HA 0.457 4.628 4.170 0.003 0.000 0.290 200 I C -0.754 175.375 176.117 0.019 0.000 0.999 200 I CA -0.891 60.431 61.300 0.038 0.000 1.124 200 I CB 2.040 40.058 38.000 0.029 0.000 1.289 200 I HN 0.389 nan 8.210 nan 0.000 0.441 201 V N 7.468 127.404 119.914 0.036 0.000 2.472 201 V HA 0.494 4.616 4.120 0.003 0.000 0.290 201 V C -0.084 176.032 176.094 0.036 0.000 1.037 201 V CA -0.457 61.863 62.300 0.033 0.000 0.908 201 V CB 1.934 33.815 31.823 0.096 0.000 0.985 201 V HN 0.471 nan 8.190 nan 0.000 0.454 202 L N 3.714 124.949 121.223 0.021 0.000 2.386 202 L HA 0.882 5.224 4.340 0.003 0.000 0.271 202 L C 0.271 177.164 176.870 0.038 0.000 0.993 202 L CA -0.352 54.505 54.840 0.027 0.000 0.819 202 L CB 2.320 44.386 42.059 0.012 0.000 1.294 202 L HN 0.771 nan 8.230 nan 0.000 0.414 203 G N 0.190 109.023 108.800 0.056 0.000 2.563 203 G HA2 0.627 4.588 3.960 0.003 0.000 0.302 203 G HA3 0.627 4.588 3.960 0.003 0.000 0.302 203 G C -1.644 173.306 174.900 0.082 0.000 1.301 203 G CA -0.443 44.701 45.100 0.073 0.000 0.965 203 G HN 0.388 nan 8.290 nan 0.000 0.480 204 S N -0.386 115.380 115.700 0.109 0.000 2.649 204 S HA 0.550 5.022 4.470 0.003 0.000 0.274 204 S C -1.110 173.648 174.600 0.263 0.000 1.176 204 S CA -0.612 57.702 58.200 0.190 0.000 0.988 204 S CB 1.592 64.957 63.200 0.275 0.000 1.071 204 S HN 0.817 nan 8.310 nan 0.000 0.478 205 Q N 3.307 123.218 119.800 0.186 0.000 2.323 205 Q HA 0.525 4.866 4.340 0.003 0.000 0.271 205 Q C -1.055 174.969 176.000 0.040 0.000 1.048 205 Q CA -0.802 55.099 55.803 0.163 0.000 0.792 205 Q CB 1.503 30.312 28.738 0.118 0.000 1.280 205 Q HN 0.724 nan 8.270 nan 0.000 0.441 206 R N 3.885 124.381 120.500 -0.007 0.000 2.265 206 R HA 0.531 4.872 4.340 0.003 0.000 0.328 206 R C -1.062 175.227 176.300 -0.019 0.000 0.969 206 R CA -0.287 55.754 56.100 -0.099 0.000 0.832 206 R CB 0.738 30.894 30.300 -0.239 0.000 1.139 206 R HN 0.836 nan 8.270 nan 0.000 0.457 207 R N 2.447 122.939 120.500 -0.014 0.000 2.781 207 R HA 0.541 4.883 4.340 0.003 0.000 0.269 207 R C -1.195 175.105 176.300 -0.000 0.000 1.025 207 R CA -1.195 54.908 56.100 0.006 0.000 0.914 207 R CB 1.512 31.827 30.300 0.024 0.000 1.236 207 R HN 0.433 nan 8.270 nan 0.000 0.465 208 R N 0.134 120.638 120.500 0.006 0.000 2.589 208 R HA 0.421 4.763 4.340 0.003 0.000 0.293 208 R C -0.641 175.664 176.300 0.008 0.000 0.963 208 R CA -0.611 55.492 56.100 0.004 0.000 0.905 208 R CB 1.721 32.023 30.300 0.004 0.000 1.144 208 R HN 0.769 nan 8.270 nan 0.000 0.459 209 N N -0.508 118.195 118.700 0.005 0.000 2.694 209 N HA 0.277 5.019 4.740 0.003 0.000 0.353 209 N C -2.487 173.026 175.510 0.005 0.000 0.626 209 N CA 0.755 53.809 53.050 0.007 0.000 1.589 209 N CB 1.073 39.566 38.487 0.009 0.000 1.286 209 N HN 0.557 nan 8.380 nan 0.000 1.715 214 V N 6.605 126.514 119.914 -0.008 0.000 2.493 214 V HA 0.575 4.697 4.120 0.003 0.000 0.292 214 V C 0.045 176.128 176.094 -0.018 0.000 1.016 214 V CA 1.246 63.537 62.300 -0.015 0.000 1.097 214 V CB 0.410 32.221 31.823 -0.020 0.000 0.947 214 V HN 1.218 nan 8.190 nan 0.000 0.479 215 V N 6.719 126.622 119.914 -0.019 0.000 2.841 215 V HA 0.676 4.797 4.120 0.003 0.000 0.310 215 V C -0.430 175.647 176.094 -0.027 0.000 1.090 215 V CA -1.181 61.108 62.300 -0.019 0.000 0.930 215 V CB 2.177 33.996 31.823 -0.008 0.000 1.014 215 V HN 0.774 nan 8.190 nan 0.000 0.425 216 M N 2.842 122.423 119.600 -0.031 0.000 2.471 216 M HA 0.640 5.122 4.480 0.003 0.000 0.309 216 M C -0.239 176.058 176.300 -0.006 0.000 1.186 216 M CA -0.073 55.206 55.300 -0.035 0.000 1.008 216 M CB 1.306 33.878 32.600 -0.046 0.000 1.551 216 M HN 1.074 nan 8.290 nan 0.000 0.477 217 E N 1.425 121.631 120.200 0.011 0.000 2.317 217 E HA 0.381 4.732 4.350 0.003 0.000 0.270 217 E C -1.451 175.175 176.600 0.042 0.000 0.899 217 E CA -0.393 56.022 56.400 0.025 0.000 0.814 217 E CB 1.600 31.319 29.700 0.031 0.000 1.296 217 E HN 0.609 nan 8.360 nan 0.000 0.404 218 R N 3.595 124.117 120.500 0.037 0.000 2.514 218 R HA 0.573 4.914 4.340 0.003 0.000 0.301 218 R C -0.354 175.968 176.300 0.036 0.000 0.962 218 R CA -0.876 55.252 56.100 0.046 0.000 0.882 218 R CB 1.260 31.586 30.300 0.043 0.000 1.143 218 R HN 0.500 nan 8.270 nan 0.000 0.452 219 I N -1.903 118.692 120.570 0.041 0.000 2.934 219 I HA 0.628 4.800 4.170 0.003 0.000 0.306 219 I C -0.686 175.451 176.117 0.032 0.000 1.110 219 I CA -1.041 60.278 61.300 0.031 0.000 1.019 219 I CB 2.045 40.065 38.000 0.033 0.000 1.227 219 I HN 0.538 nan 8.210 nan 0.000 0.434 220 R N 4.242 124.755 120.500 0.023 0.000 2.795 220 R HA 0.866 5.207 4.340 0.003 0.000 0.275 220 R C -1.907 174.406 176.300 0.021 0.000 0.981 220 R CA -0.849 55.265 56.100 0.022 0.000 0.917 220 R CB 1.918 32.225 30.300 0.012 0.000 1.202 220 R HN 0.900 nan 8.270 nan 0.000 0.469 221 M N 2.718 122.337 119.600 0.031 0.000 2.322 221 M HA 0.259 4.741 4.480 0.003 0.000 0.286 221 M C -1.787 174.544 176.300 0.052 0.000 1.111 221 M CA -0.808 54.514 55.300 0.036 0.000 0.941 221 M CB 2.598 35.228 32.600 0.049 0.000 1.671 221 M HN 0.488 nan 8.290 nan 0.000 0.470 222 D N 4.814 125.249 120.400 0.059 0.000 2.454 222 D HA 0.495 5.136 4.640 0.003 0.000 0.225 222 D C -0.643 175.801 176.300 0.241 0.000 1.081 222 D CA -0.024 54.050 54.000 0.124 0.000 0.864 222 D CB 1.210 42.026 40.800 0.027 0.000 1.040 222 D HN 0.454 nan 8.370 nan 0.000 0.517 223 I N 1.208 121.898 120.570 0.200 0.000 2.392 223 I HA 0.274 4.445 4.170 0.003 0.000 0.295 223 I C 0.947 177.035 176.117 -0.048 0.000 0.985 223 I CA -0.898 60.463 61.300 0.101 0.000 1.221 223 I CB 1.661 39.693 38.000 0.053 0.000 1.366 223 I HN -0.029 nan 8.210 nan 0.000 0.467 224 R N 5.765 126.081 120.500 -0.306 0.000 2.442 224 R HA 0.179 4.521 4.340 0.003 0.000 0.291 224 R C -0.363 175.748 176.300 -0.315 0.000 1.069 224 R CA -0.284 55.380 56.100 -0.727 0.000 1.022 224 R CB 0.621 30.554 30.300 -0.611 0.000 0.976 224 R HN 0.560 nan 8.270 nan 0.000 0.443 225 K N 2.209 122.428 120.400 -0.301 0.000 2.202 225 K HA 0.194 4.516 4.320 0.003 0.000 0.264 225 K C -0.735 175.815 176.600 -0.082 0.000 1.010 225 K CA -0.443 55.763 56.287 -0.134 0.000 0.940 225 K CB 1.435 33.861 32.500 -0.123 0.000 0.983 225 K HN 0.288 nan 8.250 nan 0.000 0.475 226 V N 1.996 121.908 119.914 -0.004 0.000 2.555 226 V HA 0.006 4.128 4.120 0.003 0.000 0.302 226 V C -0.116 175.959 176.094 -0.031 0.000 1.038 226 V CA -0.640 61.684 62.300 0.040 0.000 0.887 226 V CB 1.648 33.602 31.823 0.219 0.000 0.991 226 V HN 0.722 nan 8.190 nan 0.000 0.434 227 D N 3.807 124.172 120.400 -0.058 0.000 2.848 227 D HA 0.438 5.079 4.640 0.003 0.000 0.232 227 D C 0.056 176.254 176.300 -0.170 0.000 1.107 227 D CA 0.694 54.632 54.000 -0.103 0.000 1.020 227 D CB -0.158 40.599 40.800 -0.071 0.000 1.148 227 D HN 0.796 nan 8.370 nan 0.000 0.453 228 A N -0.069 122.582 122.820 -0.282 0.000 2.567 228 A HA 0.459 4.781 4.320 0.003 0.000 0.291 228 A C -1.360 175.861 177.584 -0.604 0.000 1.048 228 A CA -0.707 51.065 52.037 -0.441 0.000 0.661 228 A CB 1.021 19.683 19.000 -0.563 0.000 1.288 228 A HN -0.029 nan 8.150 nan 0.000 0.424 229 V N 1.275 120.894 119.914 -0.491 0.000 2.407 229 V HA 0.583 4.705 4.120 0.003 0.000 0.278 229 V C -0.930 174.902 176.094 -0.436 0.000 1.037 229 V CA 0.058 62.157 62.300 -0.334 0.000 0.900 229 V CB 0.466 32.263 31.823 -0.043 0.000 0.983 229 V HN 0.600 nan 8.190 nan 0.000 0.459 230 F N 3.462 123.399 119.950 -0.023 0.000 2.507 230 F HA 0.742 5.270 4.527 0.002 0.000 0.327 230 F C 0.121 175.883 175.800 -0.064 0.000 1.068 230 F CA -0.852 57.131 58.000 -0.028 0.000 0.965 230 F CB 1.954 40.946 39.000 -0.015 0.000 1.192 230 F HN 0.160 nan 8.300 nan 0.000 0.476 231 V N 0.532 120.523 119.914 0.129 0.000 2.769 231 V HA 0.702 4.823 4.120 0.003 0.000 0.312 231 V C 0.478 176.587 176.094 0.025 0.000 1.061 231 V CA -0.365 61.896 62.300 -0.066 0.000 0.931 231 V CB 1.159 32.728 31.823 -0.425 0.000 1.010 231 V HN 1.000 nan 8.190 nan 0.000 0.433 232 G N 2.694 111.492 108.800 -0.004 0.000 2.199 232 G HA2 -0.325 3.637 3.960 0.003 0.000 0.254 232 G HA3 -0.325 3.637 3.960 0.003 0.000 0.254 232 G C 0.911 175.850 174.900 0.066 0.000 0.982 232 G CA 1.171 46.299 45.100 0.047 0.000 0.632 232 G HN 1.050 nan 8.290 nan 0.000 0.529 233 T N -1.390 113.202 114.554 0.065 0.000 2.821 233 T HA 0.166 4.517 4.350 0.003 0.000 0.267 233 T C 2.465 177.238 174.700 0.122 0.000 1.046 233 T CA 1.811 63.953 62.100 0.071 0.000 1.139 233 T CB -0.598 68.308 68.868 0.064 0.000 0.871 233 T HN 1.183 nan 8.240 nan 0.000 0.454 234 G N 1.234 110.092 108.800 0.098 0.000 2.408 234 G HA2 0.120 4.082 3.960 0.003 0.000 0.217 234 G HA3 0.120 4.082 3.960 0.003 0.000 0.217 234 G C 1.881 176.866 174.900 0.142 0.000 1.150 234 G CA 0.676 45.835 45.100 0.098 0.000 0.776 234 G HN 0.697 nan 8.290 nan 0.000 0.542 235 A N 0.543 123.430 122.820 0.110 0.000 1.902 235 A HA 0.073 4.395 4.320 0.003 0.000 0.217 235 A C 2.322 179.973 177.584 0.113 0.000 1.181 235 A CA 1.632 53.733 52.037 0.107 0.000 0.623 235 A CB -0.424 18.628 19.000 0.087 0.000 0.818 235 A HN 0.467 nan 8.150 nan 0.000 0.443 236 L N -1.527 119.764 121.223 0.113 0.000 2.141 236 L HA -0.034 4.308 4.340 0.003 0.000 0.209 236 L C 2.101 179.030 176.870 0.100 0.000 1.094 236 L CA 1.921 56.813 54.840 0.087 0.000 0.763 236 L CB -0.772 41.329 42.059 0.070 0.000 0.908 236 L HN 0.436 nan 8.230 nan 0.000 0.437 237 F N 0.183 120.145 119.950 0.020 0.000 2.051 237 F HA -0.173 4.355 4.527 0.003 0.000 0.296 237 F C 2.395 178.207 175.800 0.021 0.000 1.122 237 F CA 1.881 59.897 58.000 0.028 0.000 1.201 237 F CB -0.430 38.585 39.000 0.024 0.000 0.978 237 F HN 0.142 nan 8.300 nan 0.000 0.472 238 A N 0.439 123.489 122.820 0.383 0.000 1.917 238 A HA -0.197 4.125 4.320 0.003 0.000 0.219 238 A C 2.329 179.953 177.584 0.066 0.000 1.182 238 A CA 2.044 54.219 52.037 0.229 0.000 0.633 238 A CB -1.620 17.468 19.000 0.146 0.000 0.819 238 A HN 0.551 nan 8.150 nan 0.000 0.448 239 A N -1.155 121.675 122.820 0.018 0.000 1.877 239 A HA -0.110 4.211 4.320 0.003 0.000 0.216 239 A C 2.123 179.591 177.584 -0.194 0.000 1.186 239 A CA 2.047 54.025 52.037 -0.097 0.000 0.620 239 A CB -0.431 18.529 19.000 -0.067 0.000 0.822 239 A HN 0.425 nan 8.150 nan 0.000 0.443 240 M N -1.128 118.392 119.600 -0.135 0.000 2.349 240 M HA 0.044 4.525 4.480 0.003 0.000 0.266 240 M C 2.006 178.248 176.300 -0.096 0.000 1.076 240 M CA 0.749 55.959 55.300 -0.150 0.000 1.126 240 M CB -1.211 31.373 32.600 -0.026 0.000 1.392 240 M HN 0.439 nan 8.290 nan 0.000 0.440 241 L N 0.601 121.768 121.223 -0.094 0.000 2.056 241 L HA -0.106 4.236 4.340 0.003 0.000 0.207 241 L C 2.227 179.097 176.870 -0.000 0.000 1.078 241 L CA 1.462 56.296 54.840 -0.010 0.000 0.749 241 L CB -0.915 41.185 42.059 0.068 0.000 0.901 241 L HN 0.257 nan 8.230 nan 0.000 0.433 242 L N -0.682 120.482 121.223 -0.097 0.000 1.990 242 L HA -0.248 4.093 4.340 0.003 0.000 0.213 242 L C 2.500 179.168 176.870 -0.336 0.000 1.072 242 L CA 1.893 56.612 54.840 -0.203 0.000 0.755 242 L CB -0.572 41.279 42.059 -0.347 0.000 0.889 242 L HN 0.356 nan 8.230 nan 0.000 0.432 243 A N -0.344 122.157 122.820 -0.531 0.000 1.865 243 A HA -0.285 4.037 4.320 0.003 0.000 0.217 243 A C 1.825 179.255 177.584 -0.255 0.000 1.191 243 A CA 2.114 53.784 52.037 -0.611 0.000 0.623 243 A CB -1.454 17.027 19.000 -0.865 0.000 0.826 243 A HN 0.734 nan 8.150 nan 0.000 0.444 244 W N -1.148 120.180 121.300 0.045 0.000 2.678 244 W HA 0.046 4.707 4.660 0.002 0.000 0.256 244 W C 2.557 179.177 176.519 0.168 0.000 1.280 244 W CA 0.841 58.268 57.345 0.136 0.000 1.345 244 W CB -0.166 29.372 29.460 0.129 0.000 1.118 244 W HN 0.302 nan 8.180 nan 0.000 0.629 245 T N -1.259 113.476 114.554 0.302 0.000 2.978 245 T HA -0.204 4.147 4.350 0.003 0.000 0.262 245 T C 1.579 176.438 174.700 0.265 0.000 1.063 245 T CA 1.650 63.910 62.100 0.268 0.000 1.140 245 T CB -0.195 68.805 68.868 0.220 0.000 0.886 245 T HN 0.207 nan 8.240 nan 0.000 0.470 246 H N 0.930 120.100 119.070 0.167 0.000 2.357 246 H HA 0.162 4.720 4.556 0.002 0.000 0.301 246 H C 2.153 177.548 175.328 0.113 0.000 1.082 246 H CA 1.553 57.724 56.048 0.204 0.000 1.342 246 H CB 0.151 30.050 29.762 0.228 0.000 1.389 246 H HN 0.215 nan 8.280 nan 0.000 0.511 247 K N -0.701 119.723 120.400 0.040 0.000 2.296 247 K HA -0.014 4.308 4.320 0.003 0.000 0.200 247 K C -0.208 176.152 176.600 -0.399 0.000 1.048 247 K CA 0.548 56.712 56.287 -0.205 0.000 0.966 247 K CB 0.371 32.769 32.500 -0.170 0.000 0.754 247 K HN 0.483 nan 8.250 nan 0.000 0.466 248 H N 0.402 119.567 119.070 0.159 0.000 2.607 248 H HA 0.274 4.832 4.556 0.002 0.000 0.248 248 H C -2.701 172.686 175.328 0.098 0.000 1.355 248 H CA -2.356 53.762 56.048 0.118 0.000 1.524 248 H CB 0.992 30.835 29.762 0.135 0.000 1.563 248 H HN -0.007 nan 8.280 nan 0.000 0.509 249 P HA 0.109 nan 4.420 nan 0.000 0.277 249 P C 0.387 177.750 177.300 0.104 0.000 1.240 249 P CA -0.304 62.864 63.100 0.113 0.000 0.798 249 P CB 0.795 32.534 31.700 0.064 0.000 0.979 250 N N -0.462 118.295 118.700 0.095 0.000 2.800 250 N HA -0.193 4.549 4.740 0.003 0.000 0.250 250 N C -0.353 175.200 175.510 0.072 0.000 1.078 250 N CA 0.739 53.833 53.050 0.073 0.000 0.804 250 N CB -2.079 36.441 38.487 0.055 0.000 1.135 250 N HN 0.504 nan 8.380 nan 0.000 0.565 251 N N 0.421 119.177 118.700 0.093 0.000 2.726 251 N HA 0.191 4.932 4.740 0.003 0.000 0.253 251 N C 0.700 176.255 175.510 0.074 0.000 1.530 251 N CA -0.402 52.690 53.050 0.070 0.000 0.772 251 N CB 0.293 38.822 38.487 0.069 0.000 1.220 251 N HN 0.080 nan 8.380 nan 0.000 0.508 252 L N 2.024 123.291 121.223 0.072 0.000 2.131 252 L HA -0.029 4.312 4.340 0.003 0.000 0.210 252 L C 2.286 179.185 176.870 0.048 0.000 1.092 252 L CA 1.832 56.719 54.840 0.079 0.000 0.759 252 L CB -0.211 41.897 42.059 0.083 0.000 0.903 252 L HN 0.392 nan 8.230 nan 0.000 0.435 253 K N -0.936 119.476 120.400 0.020 0.000 1.978 253 K HA -0.189 4.133 4.320 0.003 0.000 0.214 253 K C 1.896 178.467 176.600 -0.048 0.000 1.049 253 K CA 2.426 58.707 56.287 -0.010 0.000 0.939 253 K CB -0.365 32.124 32.500 -0.019 0.000 0.721 253 K HN 0.233 nan 8.250 nan 0.000 0.441 254 V N 1.438 121.301 119.914 -0.086 0.000 2.287 254 V HA -0.268 3.854 4.120 0.003 0.000 0.248 254 V C 2.529 178.521 176.094 -0.171 0.000 1.053 254 V CA 2.057 64.244 62.300 -0.187 0.000 1.027 254 V CB -0.881 30.745 31.823 -0.327 0.000 0.646 254 V HN 0.579 nan 8.190 nan 0.000 0.447 255 A N -1.182 121.621 122.820 -0.028 0.000 1.948 255 A HA -0.292 4.030 4.320 0.003 0.000 0.220 255 A C 2.305 179.900 177.584 0.019 0.000 1.177 255 A CA 2.431 54.532 52.037 0.106 0.000 0.636 255 A CB -1.083 18.044 19.000 0.211 0.000 0.815 255 A HN 0.614 nan 8.150 nan 0.000 0.449 256 C N -0.944 118.352 119.300 -0.006 0.000 2.467 256 C HA 0.013 4.475 4.460 0.003 0.000 0.279 256 C C 2.575 177.512 174.990 -0.088 0.000 1.347 256 C CA 0.802 59.805 59.018 -0.025 0.000 1.748 256 C CB -1.119 26.649 27.740 0.046 0.000 1.977 256 C HN 0.679 nan 8.230 nan 0.000 0.501 257 E N 0.977 121.108 120.200 -0.116 0.000 2.072 257 E HA -0.187 4.164 4.350 0.003 0.000 0.191 257 E C 2.085 178.556 176.600 -0.216 0.000 0.985 257 E CA 1.024 57.337 56.400 -0.145 0.000 0.801 257 E CB -0.112 29.499 29.700 -0.149 0.000 0.750 257 E HN 0.614 nan 8.360 nan 0.000 0.452 258 K N 0.146 120.344 120.400 -0.337 0.000 2.155 258 K HA -0.040 4.281 4.320 0.003 0.000 0.203 258 K C 2.238 178.632 176.600 -0.343 0.000 1.052 258 K CA 1.195 57.166 56.287 -0.528 0.000 0.948 258 K CB 0.009 31.787 32.500 -1.203 0.000 0.728 258 K HN 0.022 nan 8.250 nan 0.000 0.448 259 T N 1.024 115.444 114.554 -0.223 0.000 2.668 259 T HA -0.108 4.243 4.350 0.003 0.000 0.262 259 T C 2.002 176.569 174.700 -0.221 0.000 1.045 259 T CA 1.273 63.267 62.100 -0.175 0.000 1.152 259 T CB -0.186 68.448 68.868 -0.390 0.000 0.864 259 T HN -0.079 nan 8.240 nan 0.000 0.419 260 V N 1.511 121.305 119.914 -0.200 0.000 2.392 260 V HA -0.176 3.946 4.120 0.003 0.000 0.249 260 V C 2.722 178.770 176.094 -0.077 0.000 1.059 260 V CA 1.753 64.005 62.300 -0.081 0.000 1.051 260 V CB -0.808 31.012 31.823 -0.005 0.000 0.658 260 V HN 0.422 nan 8.190 nan 0.000 0.455 261 S N -0.338 115.290 115.700 -0.121 0.000 2.356 261 S HA -0.212 4.260 4.470 0.003 0.000 0.223 261 S C 2.122 176.656 174.600 -0.110 0.000 1.032 261 S CA 2.033 60.137 58.200 -0.160 0.000 1.005 261 S CB -0.434 62.686 63.200 -0.133 0.000 0.867 261 S HN 0.689 nan 8.310 nan 0.000 0.449 262 T N 2.939 117.497 114.554 0.007 0.000 2.720 262 T HA -0.021 4.330 4.350 0.003 0.000 0.268 262 T C 1.702 176.425 174.700 0.038 0.000 1.037 262 T CA 0.816 62.981 62.100 0.108 0.000 1.144 262 T CB -0.299 68.656 68.868 0.145 0.000 0.864 262 T HN 0.129 nan 8.240 nan 0.000 0.444 263 L N 0.563 121.779 121.223 -0.012 0.000 2.083 263 L HA -0.104 4.238 4.340 0.003 0.000 0.209 263 L C 2.329 179.159 176.870 -0.067 0.000 1.083 263 L CA 1.942 56.765 54.840 -0.029 0.000 0.752 263 L CB -1.342 40.725 42.059 0.013 0.000 0.899 263 L HN 0.418 nan 8.230 nan 0.000 0.433 264 H N -0.347 118.618 119.070 -0.175 0.000 2.253 264 H HA -0.194 4.363 4.556 0.003 0.000 0.296 264 H C 2.389 177.603 175.328 -0.190 0.000 1.074 264 H CA 2.255 58.166 56.048 -0.229 0.000 1.263 264 H CB -0.080 29.468 29.762 -0.356 0.000 1.363 264 H HN 0.304 nan 8.280 nan 0.000 0.489 265 H N -0.590 118.406 119.070 -0.124 0.000 2.321 265 H HA -0.144 4.414 4.556 0.003 0.000 0.295 265 H C 2.698 177.920 175.328 -0.176 0.000 1.102 265 H CA 1.669 57.620 56.048 -0.161 0.000 1.266 265 H CB -0.791 28.956 29.762 -0.024 0.000 1.363 265 H HN 0.277 nan 8.280 nan 0.000 0.492 266 V N 1.302 121.204 119.914 -0.020 0.000 2.287 266 V HA -0.234 3.887 4.120 0.003 0.000 0.248 266 V C 2.903 178.883 176.094 -0.191 0.000 1.053 266 V CA 1.560 63.807 62.300 -0.089 0.000 1.027 266 V CB -0.673 31.097 31.823 -0.089 0.000 0.646 266 V HN 0.241 nan 8.190 nan 0.000 0.447 267 L N -0.719 120.330 121.223 -0.290 0.000 2.141 267 L HA -0.178 4.164 4.340 0.003 0.000 0.209 267 L C 2.613 179.341 176.870 -0.237 0.000 1.094 267 L CA 1.210 55.795 54.840 -0.426 0.000 0.763 267 L CB -0.542 41.196 42.059 -0.535 0.000 0.908 267 L HN 0.335 nan 8.230 nan 0.000 0.437 268 Q N 0.544 120.188 119.800 -0.261 0.000 2.084 268 Q HA -0.227 4.115 4.340 0.003 0.000 0.202 268 Q C 2.253 178.195 176.000 -0.097 0.000 0.978 268 Q CA 1.692 57.369 55.803 -0.210 0.000 0.844 268 Q CB -0.146 28.386 28.738 -0.343 0.000 0.898 268 Q HN 0.270 nan 8.270 nan 0.000 0.426 269 R N -1.353 119.095 120.500 -0.087 0.000 2.119 269 R HA -0.039 4.302 4.340 0.003 0.000 0.222 269 R C 1.811 178.095 176.300 -0.028 0.000 1.088 269 R CA 1.567 57.640 56.100 -0.045 0.000 0.984 269 R CB -0.074 30.202 30.300 -0.041 0.000 0.884 269 R HN 0.251 nan 8.270 nan 0.000 0.447 270 T N 1.314 115.842 114.554 -0.043 0.000 2.737 270 T HA -0.127 4.224 4.350 0.003 0.000 0.265 270 T C 1.636 176.390 174.700 0.090 0.000 1.038 270 T CA 1.220 63.328 62.100 0.014 0.000 1.144 270 T CB -0.174 68.684 68.868 -0.017 0.000 0.866 270 T HN 0.128 nan 8.240 nan 0.000 0.434 271 I N 1.337 121.977 120.570 0.116 0.000 2.286 271 I HA -0.134 4.038 4.170 0.003 0.000 0.248 271 I C 2.358 178.513 176.117 0.064 0.000 1.115 271 I CA 1.368 62.752 61.300 0.139 0.000 1.392 271 I CB -0.460 37.634 38.000 0.157 0.000 1.065 271 I HN 0.270 nan 8.210 nan 0.000 0.418 272 Q N -0.954 118.867 119.800 0.035 0.000 2.016 272 Q HA -0.223 4.119 4.340 0.003 0.000 0.200 272 Q C 2.497 178.511 176.000 0.024 0.000 0.978 272 Q CA 2.155 57.970 55.803 0.021 0.000 0.833 272 Q CB -0.514 28.228 28.738 0.008 0.000 0.895 272 Q HN 0.513 nan 8.270 nan 0.000 0.427 273 C N 0.447 119.761 119.300 0.024 0.000 2.411 273 C HA -0.119 4.342 4.460 0.003 0.000 0.279 273 C C 2.842 177.853 174.990 0.034 0.000 1.288 273 C CA 0.738 59.771 59.018 0.025 0.000 1.764 273 C CB -1.170 26.584 27.740 0.023 0.000 1.974 273 C HN 0.606 nan 8.230 nan 0.000 0.498 274 A N 0.202 123.051 122.820 0.047 0.000 1.969 274 A HA -0.169 4.153 4.320 0.003 0.000 0.218 274 A C 2.159 179.761 177.584 0.030 0.000 1.169 274 A CA 1.489 53.555 52.037 0.048 0.000 0.635 274 A CB -0.328 18.713 19.000 0.070 0.000 0.810 274 A HN 0.706 nan 8.150 nan 0.000 0.445 275 K N -0.474 119.942 120.400 0.026 0.000 2.021 275 K HA 0.093 4.415 4.320 0.003 0.000 0.205 275 K C 2.328 178.937 176.600 0.015 0.000 1.047 275 K CA 0.942 57.239 56.287 0.016 0.000 0.943 275 K CB -0.275 32.234 32.500 0.014 0.000 0.725 275 K HN 0.375 nan 8.250 nan 0.000 0.439 276 A N 1.324 124.153 122.820 0.016 0.000 1.972 276 A HA -0.226 4.096 4.320 0.003 0.000 0.219 276 A C 2.060 179.653 177.584 0.015 0.000 1.169 276 A CA 1.412 53.457 52.037 0.014 0.000 0.635 276 A CB -0.404 18.605 19.000 0.014 0.000 0.810 276 A HN 0.353 nan 8.150 nan 0.000 0.446 277 Q N -0.834 118.978 119.800 0.019 0.000 2.187 277 Q HA 0.196 4.537 4.340 0.003 0.000 0.199 277 Q C 1.069 177.081 176.000 0.019 0.000 0.957 277 Q CA 0.648 56.464 55.803 0.021 0.000 0.857 277 Q CB -0.115 28.640 28.738 0.029 0.000 0.929 277 Q HN 0.648 nan 8.270 nan 0.000 0.453 278 A N -0.252 122.578 122.820 0.017 0.000 2.247 278 A HA 0.648 4.969 4.320 0.003 0.000 0.313 278 A C 0.172 177.762 177.584 0.009 0.000 1.109 278 A CA -0.078 51.967 52.037 0.012 0.000 0.890 278 A CB 0.515 19.520 19.000 0.008 0.000 1.239 278 A HN 0.347 nan 8.150 nan 0.000 0.506 279 G N -0.363 108.441 108.800 0.007 0.000 2.390 279 G HA2 0.446 4.407 3.960 0.003 0.000 0.270 279 G HA3 0.446 4.407 3.960 0.003 0.000 0.270 279 G C -0.050 174.852 174.900 0.003 0.000 1.211 279 G CA -0.271 44.833 45.100 0.005 0.000 0.842 279 G HN 0.816 nan 8.290 nan 0.000 0.519 280 E N 1.104 121.307 120.200 0.004 0.000 2.498 280 E HA 0.318 4.670 4.350 0.003 0.000 0.252 280 E C 1.340 177.940 176.600 0.001 0.000 1.025 280 E CA 1.000 57.401 56.400 0.003 0.000 0.938 280 E CB -0.153 29.549 29.700 0.003 0.000 0.947 280 E HN 1.004 nan 8.360 nan 0.000 0.478 281 G N 2.819 111.618 108.800 -0.001 0.000 2.144 281 G HA2 -0.218 3.743 3.960 0.003 0.000 0.218 281 G HA3 -0.218 3.743 3.960 0.003 0.000 0.218 281 G C -0.235 174.663 174.900 -0.004 0.000 0.988 281 G CA -0.017 45.081 45.100 -0.003 0.000 0.659 281 G HN 0.517 nan 8.290 nan 0.000 0.522 282 V N 0.570 120.481 119.914 -0.005 0.000 2.407 282 V HA 0.575 4.697 4.120 0.003 0.000 0.291 282 V C 0.757 176.845 176.094 -0.011 0.000 1.018 282 V CA -1.231 61.066 62.300 -0.006 0.000 0.842 282 V CB 1.556 33.377 31.823 -0.002 0.000 0.996 282 V HN 0.345 nan 8.190 nan 0.000 0.426 283 R N 5.726 126.217 120.500 -0.015 0.000 2.473 283 R HA 0.181 4.522 4.340 0.003 0.000 0.315 283 R C -2.398 173.886 176.300 -0.027 0.000 0.972 283 R CA -0.838 55.247 56.100 -0.026 0.000 1.047 283 R CB -0.067 30.218 30.300 -0.026 0.000 0.932 283 R HN 0.458 nan 8.270 nan 0.000 0.411 284 P HA 0.006 nan 4.420 nan 0.000 0.267 284 P C -0.723 176.553 177.300 -0.039 0.000 1.200 284 P CA -0.006 63.079 63.100 -0.025 0.000 0.772 284 P CB 0.838 32.525 31.700 -0.020 0.000 0.855 285 S N 2.656 118.338 115.700 -0.030 0.000 2.669 285 S HA 0.330 4.801 4.470 0.003 0.000 0.270 285 S C -1.775 172.770 174.600 -0.092 0.000 1.225 285 S CA -1.107 57.059 58.200 -0.056 0.000 0.991 285 S CB 0.321 63.502 63.200 -0.032 0.000 0.987 285 S HN 0.210 nan 8.310 nan 0.000 0.552 286 P HA -0.156 nan 4.420 nan 0.000 0.216 286 P C 1.699 178.864 177.300 -0.224 0.000 1.153 286 P CA 1.260 64.179 63.100 -0.302 0.000 0.858 286 P CB -0.041 31.241 31.700 -0.696 0.000 0.789 287 M N -0.755 118.743 119.600 -0.169 0.000 2.159 287 M HA -0.249 4.232 4.480 0.003 0.000 0.263 287 M C 1.788 178.157 176.300 0.116 0.000 1.063 287 M CA 1.899 57.281 55.300 0.138 0.000 1.110 287 M CB -0.376 32.363 32.600 0.231 0.000 1.374 287 M HN -0.029 nan 8.290 nan 0.000 0.411 288 Q N -0.234 119.604 119.800 0.064 0.000 2.311 288 Q HA -0.017 4.324 4.340 0.003 0.000 0.203 288 Q C 1.594 177.648 176.000 0.091 0.000 0.954 288 Q CA 0.749 56.593 55.803 0.069 0.000 0.885 288 Q CB 0.098 28.861 28.738 0.041 0.000 0.963 288 Q HN 0.525 nan 8.270 nan 0.000 0.471 289 L N 0.879 122.160 121.223 0.095 0.000 2.592 289 L HA 0.069 4.410 4.340 0.003 0.000 0.227 289 L C 0.316 177.337 176.870 0.252 0.000 1.127 289 L CA -0.169 54.772 54.840 0.169 0.000 0.884 289 L CB 0.202 42.307 42.059 0.076 0.000 1.065 289 L HN 0.077 nan 8.230 nan 0.000 0.457 290 E N 1.741 122.072 120.200 0.219 0.000 2.417 290 E HA 0.058 4.409 4.350 0.003 0.000 0.261 290 E C 0.005 176.719 176.600 0.190 0.000 1.000 290 E CA 0.070 56.629 56.400 0.265 0.000 0.919 290 E CB 0.824 30.698 29.700 0.290 0.000 0.955 290 E HN 0.229 nan 8.360 nan 0.000 0.455 291 L N 3.938 125.250 121.223 0.147 0.000 2.640 291 L HA -0.110 4.231 4.340 0.003 0.000 0.280 291 L C 1.237 178.008 176.870 -0.166 0.000 1.229 291 L CA 0.369 55.188 54.840 -0.036 0.000 0.919 291 L CB 0.031 42.043 42.059 -0.079 0.000 1.168 291 L HN 0.104 nan 8.230 nan 0.000 0.496 292 R N 3.751 124.167 120.500 -0.141 0.000 3.688 292 R HA 0.022 4.364 4.340 0.003 0.000 0.194 292 R C 0.735 176.886 176.300 -0.248 0.000 1.677 292 R CA -0.181 55.819 56.100 -0.166 0.000 1.351 292 R CB -0.088 30.163 30.300 -0.081 0.000 1.338 292 R HN 0.652 nan 8.270 nan 0.000 0.731 293 M N 1.645 120.945 119.600 -0.500 0.000 2.066 293 M HA -0.186 4.296 4.480 0.003 0.000 0.259 293 M C 1.972 178.115 176.300 -0.261 0.000 1.074 293 M CA 1.781 56.815 55.300 -0.443 0.000 1.114 293 M CB -0.437 31.643 32.600 -0.866 0.000 1.306 293 M HN 0.253 nan 8.290 nan 0.000 0.411 294 V N -1.360 118.295 119.914 -0.431 0.000 2.332 294 V HA -0.280 3.842 4.120 0.003 0.000 0.248 294 V C 1.889 177.922 176.094 -0.101 0.000 1.055 294 V CA 1.956 64.028 62.300 -0.379 0.000 1.038 294 V CB -1.823 29.772 31.823 -0.381 0.000 0.651 294 V HN 0.521 nan 8.190 nan 0.000 0.450 295 Q N 1.332 121.076 119.800 -0.093 0.000 2.439 295 Q HA -0.004 4.337 4.340 0.003 0.000 0.211 295 Q C 1.905 177.905 176.000 -0.000 0.000 0.978 295 Q CA 1.438 57.220 55.803 -0.034 0.000 0.897 295 Q CB -0.416 28.297 28.738 -0.041 0.000 0.956 295 Q HN 0.726 nan 8.270 nan 0.000 0.483 296 S N -0.256 115.454 115.700 0.017 0.000 2.573 296 S HA 0.125 4.596 4.470 0.003 0.000 0.244 296 S C 1.074 175.740 174.600 0.110 0.000 0.984 296 S CA -0.380 57.848 58.200 0.046 0.000 1.001 296 S CB 0.210 63.425 63.200 0.026 0.000 0.788 296 S HN 0.279 nan 8.310 nan 0.000 0.456 297 K N 2.180 122.677 120.400 0.163 0.000 2.063 297 K HA -0.087 4.235 4.320 0.003 0.000 0.208 297 K C 1.923 178.578 176.600 0.091 0.000 1.048 297 K CA 1.104 57.508 56.287 0.194 0.000 0.928 297 K CB 0.036 32.685 32.500 0.248 0.000 0.713 297 K HN 0.162 nan 8.250 nan 0.000 0.442 298 R N 0.690 121.227 120.500 0.062 0.000 2.115 298 R HA -0.071 4.270 4.340 0.003 0.000 0.226 298 R C 1.670 177.984 176.300 0.023 0.000 1.100 298 R CA 1.138 57.258 56.100 0.034 0.000 0.980 298 R CB -0.349 29.957 30.300 0.010 0.000 0.875 298 R HN 0.421 nan 8.270 nan 0.000 0.445 299 D N 0.861 121.269 120.400 0.013 0.000 2.149 299 D HA -0.050 4.592 4.640 0.003 0.000 0.201 299 D C 2.055 178.420 176.300 0.109 0.000 0.972 299 D CA 0.823 54.825 54.000 0.003 0.000 0.835 299 D CB -0.013 40.783 40.800 -0.006 0.000 0.966 299 D HN 0.204 nan 8.370 nan 0.000 0.476 300 I N 1.186 121.827 120.570 0.118 0.000 2.252 300 I HA -0.206 3.965 4.170 0.003 0.000 0.245 300 I C 2.354 178.598 176.117 0.211 0.000 1.102 300 I CA 0.984 62.376 61.300 0.154 0.000 1.385 300 I CB -0.157 37.885 38.000 0.070 0.000 1.064 300 I HN -0.062 nan 8.210 nan 0.000 0.414 301 E N 0.217 120.500 120.200 0.139 0.000 2.031 301 E HA -0.240 4.112 4.350 0.003 0.000 0.193 301 E C 0.371 177.137 176.600 0.277 0.000 0.994 301 E CA 1.313 57.805 56.400 0.154 0.000 0.800 301 E CB 0.145 29.894 29.700 0.082 0.000 0.752 301 E HN 0.257 nan 8.360 nan 0.000 0.447 302 D N -0.394 120.121 120.400 0.191 0.000 2.381 302 D HA 0.115 4.756 4.640 0.003 0.000 0.245 302 D C -2.746 173.586 176.300 0.053 0.000 1.297 302 D CA -1.811 52.273 54.000 0.140 0.000 0.931 302 D CB 0.872 41.728 40.800 0.093 0.000 1.334 302 D HN -0.162 nan 8.370 nan 0.000 0.535 303 P HA 0.126 nan 4.420 nan 0.000 0.276 303 P C -0.109 177.217 177.300 0.043 0.000 1.243 303 P CA -0.233 62.907 63.100 0.066 0.000 0.768 303 P CB 0.970 32.740 31.700 0.116 0.000 0.856 304 E N 3.617 123.867 120.200 0.083 0.000 2.415 304 E HA 0.054 4.406 4.350 0.003 0.000 0.260 304 E C 0.122 176.820 176.600 0.164 0.000 1.016 304 E CA -0.528 55.928 56.400 0.094 0.000 0.924 304 E CB 0.265 30.000 29.700 0.059 0.000 0.961 304 E HN 0.311 nan 8.360 nan 0.000 0.459 305 I N 7.059 127.638 120.570 0.014 0.000 2.574 305 I HA -0.088 4.083 4.170 0.003 0.000 0.291 305 I C 1.152 177.243 176.117 -0.042 0.000 1.131 305 I CA 0.456 61.728 61.300 -0.046 0.000 1.352 305 I CB -0.029 37.914 38.000 -0.096 0.000 1.431 305 I HN 0.434 nan 8.210 nan 0.000 0.543 306 V N 5.059 124.923 119.914 -0.083 0.000 3.444 306 V HA 0.302 4.423 4.120 0.003 0.000 0.308 306 V C 0.375 176.365 176.094 -0.173 0.000 1.371 306 V CA 0.006 62.226 62.300 -0.134 0.000 1.141 306 V CB 0.242 31.919 31.823 -0.242 0.000 1.037 306 V HN 0.358 nan 8.190 nan 0.000 0.433 307 V N 0.904 120.734 119.914 -0.140 0.000 2.777 307 V HA 0.490 4.612 4.120 0.003 0.000 0.306 307 V C -1.129 174.915 176.094 -0.083 0.000 1.112 307 V CA -0.521 61.712 62.300 -0.111 0.000 0.917 307 V CB 2.239 33.993 31.823 -0.116 0.000 1.018 307 V HN 0.377 nan 8.190 nan 0.000 0.426 308 Q N 2.734 122.497 119.800 -0.062 0.000 2.293 308 Q HA 0.725 5.066 4.340 0.003 0.000 0.261 308 Q C -0.082 175.894 176.000 -0.040 0.000 0.960 308 Q CA -0.327 55.443 55.803 -0.055 0.000 0.882 308 Q CB 2.334 31.044 28.738 -0.048 0.000 1.275 308 Q HN 0.906 nan 8.270 nan 0.000 0.445 309 A N 2.138 124.936 122.820 -0.037 0.000 2.331 309 A HA 0.542 4.864 4.320 0.003 0.000 0.283 309 A C 0.233 177.806 177.584 -0.018 0.000 1.142 309 A CA -0.439 51.586 52.037 -0.019 0.000 0.812 309 A CB 0.359 19.352 19.000 -0.012 0.000 1.074 309 A HN 0.689 nan 8.150 nan 0.000 0.497 310 T N 0.085 114.632 114.554 -0.012 0.000 2.799 310 T HA 0.513 4.864 4.350 0.003 0.000 0.286 310 T C -0.106 174.591 174.700 -0.004 0.000 0.973 310 T CA -0.647 61.445 62.100 -0.012 0.000 1.035 310 T CB 0.756 69.615 68.868 -0.015 0.000 0.932 310 T HN 0.471 nan 8.240 nan 0.000 0.469 311 V N 5.110 125.021 119.914 -0.005 0.000 2.572 311 V HA 0.236 4.357 4.120 0.003 0.000 0.291 311 V C 0.710 176.805 176.094 0.002 0.000 1.039 311 V CA -0.409 61.892 62.300 0.001 0.000 1.055 311 V CB -0.036 31.786 31.823 -0.002 0.000 0.969 311 V HN 0.789 nan 8.190 nan 0.000 0.482 312 L N 0.000 121.228 121.223 0.008 0.000 2.949 312 L HA 0.000 4.342 4.340 0.003 0.000 0.249 312 L CA 0.000 54.845 54.840 0.008 0.000 0.813 312 L CB 0.000 42.068 42.059 0.014 0.000 0.961 312 L HN 0.000 nan 8.230 nan 0.000 0.502