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 1pma_1_W DATA FIRST_RESID 1 DATA SEQUENCE TTTVGITLKD AVIMATERRV TMENFIMHKN GKKLFQIDTY TGMTIAGLVG DATA SEQUENCE DAQVLVRYMK AELELYRLQR RVNMPIEAVA TLLSNMLNQV KYMPYMVQLL DATA SEQUENCE VGGIDTAPHV FSIDAAGGSV EDIYASTGSG SPFVYGVLES QYSEKMTVDE DATA SEQUENCE GVDLVIRAIS AAKQRDSASG GMIDVAVITR KDGYVQLPTD QIESRIRKLG DATA SEQUENCE LIL 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.731 174.700 0.051 0.000 1.109 1 T CA 0.000 62.128 62.100 0.046 0.000 1.349 1 T CB 0.000 68.892 68.868 0.040 0.000 0.612 2 T N 8.102 122.685 114.554 0.048 0.000 2.952 2 T HA 0.734 nan 4.350 nan 0.000 0.305 2 T C -2.510 172.210 174.700 0.033 0.000 1.064 2 T CA -1.663 60.468 62.100 0.052 0.000 1.008 2 T CB 2.461 71.374 68.868 0.076 0.000 1.078 2 T HN 0.272 8.872 8.240 0.040 -0.336 0.459 3 T N 2.870 117.443 114.554 0.031 0.000 2.883 3 T HA 1.027 nan 4.350 nan 0.000 0.296 3 T C -2.696 172.008 174.700 0.006 0.000 1.117 3 T CA -2.445 59.664 62.100 0.015 0.000 1.006 3 T CB 3.743 72.623 68.868 0.019 0.000 1.191 3 T HN 0.536 8.800 8.240 0.041 0.000 0.508 4 V N -0.188 119.721 119.914 -0.008 0.000 3.023 4 V HA 0.763 nan 4.120 nan 0.000 0.294 4 V C -2.612 173.468 176.094 -0.023 0.000 1.324 4 V CA -1.155 61.127 62.300 -0.030 0.000 0.979 4 V CB 4.143 35.933 31.823 -0.055 0.000 1.093 4 V HN 0.873 9.059 8.190 -0.008 0.000 0.434 5 G N 5.529 114.315 108.800 -0.025 0.000 2.566 5 G HA2 1.008 nan 3.960 nan 0.000 0.311 5 G HA3 1.008 nan 3.960 nan 0.000 0.311 5 G C -3.524 171.362 174.900 -0.023 0.000 1.322 5 G CA -1.499 43.596 45.100 -0.008 0.000 0.969 5 G HN 0.721 8.987 8.290 -0.040 0.000 0.490 6 I N 2.451 123.006 120.570 -0.026 0.000 2.619 6 I HA 0.826 nan 4.170 nan 0.000 0.292 6 I C -2.490 173.618 176.117 -0.015 0.000 1.100 6 I CA -2.077 59.190 61.300 -0.055 0.000 1.043 6 I CB 3.669 41.594 38.000 -0.125 0.000 1.239 6 I HN 0.717 8.917 8.210 -0.017 0.000 0.420 7 T N 9.193 123.746 114.554 -0.002 0.000 2.829 7 T HA 0.886 nan 4.350 nan 0.000 0.282 7 T C -1.831 172.943 174.700 0.123 0.000 0.990 7 T CA -0.271 61.855 62.100 0.043 0.000 1.028 7 T CB 0.753 69.638 68.868 0.029 0.000 0.951 7 T HN 0.742 8.866 8.240 -0.035 0.095 0.460 8 L N 0.756 122.028 121.223 0.082 0.000 2.545 8 L HA 0.731 nan 4.340 nan 0.000 0.258 8 L C -0.689 176.195 176.870 0.024 0.000 0.942 8 L CA -0.845 54.047 54.840 0.086 0.000 0.855 8 L CB 2.046 44.166 42.059 0.101 0.000 1.374 8 L HN 0.151 8.405 8.230 0.040 0.000 0.411 9 K N 5.657 126.063 120.400 0.009 0.000 3.999 9 K HA -0.499 nan 4.320 nan 0.000 0.269 9 K C -0.641 175.946 176.600 -0.023 0.000 0.686 9 K CA 2.269 58.548 56.287 -0.012 0.000 1.053 9 K CB -0.462 32.028 32.500 -0.017 0.000 0.744 9 K HN 0.777 9.036 8.250 0.015 0.000 0.793 10 D N -0.939 119.448 120.400 -0.022 0.000 2.957 10 D HA 0.219 nan 4.640 nan 0.000 0.352 10 D C -2.126 174.159 176.300 -0.025 0.000 1.352 10 D CA -0.250 53.731 54.000 -0.031 0.000 0.831 10 D CB -0.155 40.627 40.800 -0.030 0.000 1.147 10 D HN -0.076 8.284 8.370 -0.017 0.000 0.467 11 A N -2.247 120.562 122.820 -0.018 0.000 2.566 11 A HA 0.786 nan 4.320 nan 0.000 0.290 11 A C -3.249 174.335 177.584 0.000 0.000 1.071 11 A CA -0.212 51.821 52.037 -0.008 0.000 0.658 11 A CB 3.543 22.539 19.000 -0.007 0.000 1.285 11 A HN 0.287 8.427 8.150 -0.017 0.000 0.427 12 V N -0.917 119.002 119.914 0.007 0.000 2.777 12 V HA 0.835 nan 4.120 nan 0.000 0.306 12 V C -2.579 173.514 176.094 -0.001 0.000 1.112 12 V CA -1.259 61.050 62.300 0.015 0.000 0.917 12 V CB 3.442 35.289 31.823 0.041 0.000 1.018 12 V HN -0.077 8.118 8.190 0.008 0.000 0.426 13 I N 8.783 129.347 120.570 -0.009 0.000 2.433 13 I HA 0.819 nan 4.170 nan 0.000 0.292 13 I C -1.558 174.543 176.117 -0.028 0.000 1.001 13 I CA -1.060 60.220 61.300 -0.034 0.000 1.119 13 I CB 3.011 40.990 38.000 -0.033 0.000 1.289 13 I HN 0.330 8.539 8.210 -0.001 0.000 0.438 14 M N 5.555 125.130 119.600 -0.042 0.000 2.326 14 M HA 0.818 nan 4.480 nan 0.000 0.306 14 M C -2.366 173.911 176.300 -0.039 0.000 1.054 14 M CA -0.947 54.341 55.300 -0.020 0.000 0.922 14 M CB 3.779 36.391 32.600 0.020 0.000 1.632 14 M HN 0.894 9.139 8.290 -0.076 0.000 0.436 15 A N 1.768 124.569 122.820 -0.032 0.000 2.572 15 A HA 0.982 nan 4.320 nan 0.000 0.295 15 A C -2.639 174.928 177.584 -0.029 0.000 1.072 15 A CA -0.877 51.137 52.037 -0.038 0.000 0.691 15 A CB 3.860 22.837 19.000 -0.039 0.000 1.291 15 A HN 0.885 9.021 8.150 -0.023 0.000 0.404 16 T N -3.532 111.001 114.554 -0.035 0.000 2.843 16 T HA 0.796 nan 4.350 nan 0.000 0.302 16 T C -1.554 173.130 174.700 -0.025 0.000 1.232 16 T CA -1.490 60.594 62.100 -0.027 0.000 1.009 16 T CB 3.269 72.112 68.868 -0.042 0.000 1.254 16 T HN 0.308 8.521 8.240 -0.044 0.000 0.504 17 E N 1.449 121.643 120.200 -0.010 0.000 3.262 17 E HA 0.776 nan 4.350 nan 0.000 0.257 17 E C -0.184 176.408 176.600 -0.012 0.000 1.195 17 E CA -1.697 54.700 56.400 -0.006 0.000 1.160 17 E CB 1.830 31.537 29.700 0.010 0.000 1.416 17 E HN -0.190 8.169 8.360 -0.001 0.000 0.630 18 R N -5.773 114.726 120.500 -0.002 0.000 2.522 18 R HA 0.249 nan 4.340 nan 0.000 0.418 18 R C -0.732 175.578 176.300 0.017 0.000 0.973 18 R CA -0.952 55.147 56.100 -0.002 0.000 1.096 18 R CB 0.786 31.075 30.300 -0.018 0.000 1.449 18 R HN 0.021 8.294 8.270 0.005 0.000 0.622 19 R N 2.408 122.923 120.500 0.025 0.000 2.234 19 R HA 0.520 nan 4.340 nan 0.000 0.324 19 R C -1.838 174.485 176.300 0.038 0.000 1.054 19 R CA -0.061 56.060 56.100 0.034 0.000 0.912 19 R CB 1.737 32.057 30.300 0.033 0.000 1.030 19 R HN -0.015 8.600 8.270 0.023 -0.331 0.455 20 V N 6.942 126.887 119.914 0.052 0.000 2.384 20 V HA 0.597 nan 4.120 nan 0.000 0.287 20 V C -2.927 173.175 176.094 0.012 0.000 1.020 20 V CA -1.969 60.363 62.300 0.053 0.000 0.850 20 V CB 2.523 34.399 31.823 0.088 0.000 0.987 20 V HN 0.846 9.076 8.190 0.066 0.000 0.436 21 T N 8.438 122.987 114.554 -0.007 0.000 2.916 21 T HA 0.610 nan 4.350 nan 0.000 0.292 21 T C -1.581 173.086 174.700 -0.054 0.000 1.055 21 T CA -1.739 60.331 62.100 -0.050 0.000 1.009 21 T CB 2.039 70.909 68.868 0.004 0.000 1.118 21 T HN 0.271 8.518 8.240 0.012 0.000 0.497 22 M N 6.450 125.997 119.600 -0.089 0.000 2.065 22 M HA 0.260 nan 4.480 nan 0.000 0.308 22 M C -0.827 175.506 176.300 0.055 0.000 0.939 22 M CA -0.705 54.571 55.300 -0.040 0.000 0.890 22 M CB -0.266 32.264 32.600 -0.117 0.000 1.383 22 M HN 0.462 8.553 8.290 -0.127 0.123 0.381 23 E N 2.872 123.102 120.200 0.051 0.000 3.125 23 E HA -0.587 nan 4.350 nan 0.000 0.382 23 E C 0.007 176.654 176.600 0.078 0.000 1.439 23 E CA 2.661 59.099 56.400 0.065 0.000 1.240 23 E CB -1.730 28.015 29.700 0.075 0.000 1.589 23 E HN 0.822 9.202 8.360 0.033 0.000 0.491 24 N N 0.321 119.084 118.700 0.105 0.000 2.294 24 N HA 0.002 nan 4.740 nan 0.000 0.186 24 N C -0.013 175.603 175.510 0.176 0.000 1.107 24 N CA 0.387 53.500 53.050 0.105 0.000 0.884 24 N CB 0.765 39.297 38.487 0.076 0.000 1.030 24 N HN -0.044 8.408 8.380 0.119 0.000 0.482 25 F N 4.430 124.378 119.950 -0.004 0.000 2.600 25 F HA 0.035 nan 4.527 nan 0.000 0.345 25 F C -1.356 174.428 175.800 -0.026 0.000 1.271 25 F CA -2.773 55.217 58.000 -0.017 0.000 1.138 25 F CB -1.195 37.793 39.000 -0.021 0.000 1.449 25 F HN -0.230 8.130 8.300 0.274 0.104 0.645 26 I N 7.766 128.501 120.570 0.276 0.000 2.471 26 I HA -0.102 nan 4.170 nan 0.000 0.294 26 I C -1.447 174.603 176.117 -0.111 0.000 1.123 26 I CA 0.405 61.729 61.300 0.041 0.000 1.336 26 I CB -0.268 37.775 38.000 0.072 0.000 1.430 26 I HN -0.082 8.334 8.210 0.343 0.000 0.533 27 M N 7.874 127.164 119.600 -0.516 0.000 2.394 27 M HA -0.049 nan 4.480 nan 0.000 0.266 27 M C -0.454 175.419 176.300 -0.712 0.000 1.098 27 M CA 1.273 56.074 55.300 -0.832 0.000 1.149 27 M CB 1.295 33.150 32.600 -1.241 0.000 1.369 27 M HN -0.098 7.925 8.290 -0.445 0.000 0.450 28 H N -1.662 117.339 119.070 -0.115 0.000 2.727 28 H HA 0.372 nan 4.556 nan 0.000 0.330 28 H C -0.768 174.545 175.328 -0.024 0.000 0.986 28 H CA -0.787 55.229 56.048 -0.053 0.000 1.251 28 H CB 1.468 31.198 29.762 -0.053 0.000 1.493 28 H HN 0.212 8.393 8.280 -0.166 0.000 0.515 29 K N 4.729 125.189 120.400 0.099 0.000 2.228 29 K HA -0.117 nan 4.320 nan 0.000 0.202 29 K C -0.156 176.476 176.600 0.054 0.000 1.051 29 K CA 2.674 58.998 56.287 0.062 0.000 0.960 29 K CB 0.449 32.977 32.500 0.047 0.000 0.743 29 K HN 0.546 8.856 8.250 0.100 0.000 0.458 30 N N -2.431 116.305 118.700 0.061 0.000 2.844 30 N HA 0.172 nan 4.740 nan 0.000 0.268 30 N C -0.728 174.793 175.510 0.018 0.000 1.574 30 N CA -0.302 52.766 53.050 0.031 0.000 0.838 30 N CB 0.504 39.005 38.487 0.023 0.000 1.177 30 N HN -0.603 7.830 8.380 0.088 0.000 0.495 31 G N 1.026 109.837 108.800 0.017 0.000 2.535 31 G HA2 0.064 nan 3.960 nan 0.000 0.282 31 G HA3 0.064 nan 3.960 nan 0.000 0.282 31 G C -1.884 173.006 174.900 -0.016 0.000 1.350 31 G CA -0.445 44.657 45.100 0.003 0.000 1.039 31 G HN 0.277 8.582 8.290 0.025 0.000 0.509 32 K N -0.963 119.427 120.400 -0.017 0.000 2.507 32 K HA 0.158 nan 4.320 nan 0.000 0.251 32 K C -1.037 175.419 176.600 -0.240 0.000 0.943 32 K CA -0.631 55.578 56.287 -0.130 0.000 0.794 32 K CB 1.474 33.923 32.500 -0.085 0.000 1.188 32 K HN -0.157 8.113 8.250 0.034 0.000 0.428 33 K N 3.373 123.544 120.400 -0.382 0.000 2.477 33 K HA 0.110 nan 4.320 nan 0.000 0.208 33 K C -2.011 174.285 176.600 -0.505 0.000 1.117 33 K CA 0.034 56.126 56.287 -0.326 0.000 1.039 33 K CB 1.416 33.863 32.500 -0.088 0.000 0.937 33 K HN 0.587 8.646 8.250 -0.320 0.000 0.570 34 L N -0.677 120.105 121.223 -0.735 0.000 2.333 34 L HA 0.517 nan 4.340 nan 0.000 0.280 34 L C -1.507 174.951 176.870 -0.687 0.000 1.004 34 L CA -0.501 54.073 54.840 -0.444 0.000 0.820 34 L CB 1.958 43.909 42.059 -0.180 0.000 1.247 34 L HN -0.686 7.083 8.230 -0.768 0.000 0.416 35 F N 5.302 125.295 119.950 0.072 0.000 2.556 35 F HA 0.340 nan 4.527 nan 0.000 0.314 35 F C -1.511 174.230 175.800 -0.099 0.000 1.106 35 F CA -1.297 56.704 58.000 0.002 0.000 0.911 35 F CB 3.916 42.895 39.000 -0.035 0.000 1.190 35 F HN 0.841 9.188 8.300 0.078 0.000 0.448 36 Q N 3.276 122.985 119.800 -0.151 0.000 2.314 36 Q HA 0.258 nan 4.340 nan 0.000 0.258 36 Q C -1.159 174.692 176.000 -0.249 0.000 0.954 36 Q CA 0.683 56.079 55.803 -0.678 0.000 0.890 36 Q CB 0.660 28.772 28.738 -1.044 0.000 1.210 36 Q HN 0.322 8.566 8.270 -0.043 0.000 0.410 37 I N 5.240 125.687 120.570 -0.206 0.000 4.312 37 I HA 0.125 nan 4.170 nan 0.000 0.324 37 I C -1.532 174.518 176.117 -0.112 0.000 1.298 37 I CA 0.045 61.281 61.300 -0.107 0.000 1.231 37 I CB 1.713 39.685 38.000 -0.047 0.000 1.152 37 I HN 0.790 8.746 8.210 -0.250 0.103 0.421 38 D N -2.795 117.525 120.400 -0.134 0.000 2.648 38 D HA 0.179 nan 4.640 nan 0.000 0.244 38 D C 0.155 176.376 176.300 -0.131 0.000 1.244 38 D CA -0.575 53.363 54.000 -0.103 0.000 0.772 38 D CB 2.917 43.686 40.800 -0.052 0.000 1.379 38 D HN -0.654 7.606 8.370 -0.183 0.000 0.428 39 T N -0.713 113.737 114.554 -0.174 0.000 2.701 39 T HA -0.318 nan 4.350 nan 0.000 0.265 39 T C 0.610 175.084 174.700 -0.377 0.000 1.032 39 T CA 2.872 64.772 62.100 -0.333 0.000 1.158 39 T CB -0.091 68.470 68.868 -0.512 0.000 0.854 39 T HN 0.361 8.514 8.240 -0.145 0.000 0.463 40 Y N -2.125 118.206 120.300 0.052 0.000 2.699 40 Y HA 0.340 nan 4.550 nan 0.000 0.282 40 Y C -1.987 173.976 175.900 0.105 0.000 1.058 40 Y CA -2.821 55.333 58.100 0.090 0.000 1.194 40 Y CB -0.996 37.508 38.460 0.073 0.000 1.193 40 Y HN -0.441 7.812 8.280 -0.016 0.017 0.562 41 T N -0.494 114.176 114.554 0.193 0.000 2.886 41 T HA 0.598 nan 4.350 nan 0.000 0.330 41 T C -2.282 172.487 174.700 0.115 0.000 1.488 41 T CA -0.828 61.377 62.100 0.174 0.000 1.054 41 T CB 2.992 71.929 68.868 0.115 0.000 1.348 41 T HN 0.319 8.526 8.240 0.095 0.090 0.489 42 G N 2.296 111.215 108.800 0.199 0.000 2.733 42 G HA2 1.052 nan 3.960 nan 0.000 0.288 42 G HA3 1.052 nan 3.960 nan 0.000 0.288 42 G C -3.521 171.478 174.900 0.166 0.000 1.373 42 G CA -1.309 43.912 45.100 0.201 0.000 0.895 42 G HN 0.597 9.015 8.290 0.213 0.000 0.479 43 M N -1.139 118.565 119.600 0.173 0.000 2.484 43 M HA 0.728 nan 4.480 nan 0.000 0.289 43 M C -2.540 173.866 176.300 0.177 0.000 1.206 43 M CA -0.842 54.551 55.300 0.155 0.000 0.892 43 M CB 4.680 37.356 32.600 0.128 0.000 1.712 43 M HN 0.767 9.176 8.290 0.198 0.000 0.462 44 T N 1.293 115.925 114.554 0.131 0.000 2.807 44 T HA 0.773 nan 4.350 nan 0.000 0.279 44 T C -1.591 173.181 174.700 0.120 0.000 0.993 44 T CA -2.085 60.075 62.100 0.101 0.000 0.970 44 T CB 1.495 70.394 68.868 0.053 0.000 0.950 44 T HN 0.794 9.102 8.240 0.112 0.000 0.441 45 I N 6.542 127.204 120.570 0.154 0.000 2.428 45 I HA 0.588 nan 4.170 nan 0.000 0.296 45 I C -1.855 174.317 176.117 0.092 0.000 0.985 45 I CA -1.099 60.290 61.300 0.148 0.000 1.260 45 I CB 2.345 40.508 38.000 0.271 0.000 1.389 45 I HN 0.250 8.546 8.210 0.145 0.000 0.484 46 A N 5.060 127.921 122.820 0.069 0.000 2.512 46 A HA 0.306 nan 4.320 nan 0.000 0.294 46 A C -2.144 175.468 177.584 0.047 0.000 1.054 46 A CA 0.008 52.077 52.037 0.054 0.000 0.756 46 A CB 2.501 21.531 19.000 0.049 0.000 1.293 46 A HN -0.016 8.172 8.150 0.063 0.000 0.395 47 G N 1.261 110.087 108.800 0.043 0.000 2.233 47 G HA2 -0.076 nan 3.960 nan 0.000 0.162 47 G HA3 -0.076 nan 3.960 nan 0.000 0.162 47 G C -2.189 172.733 174.900 0.037 0.000 1.327 47 G CA 0.204 45.328 45.100 0.038 0.000 1.187 47 G HN -0.220 8.096 8.290 0.044 0.000 0.479 48 L N 3.807 125.052 121.223 0.037 0.000 2.325 48 L HA 0.378 nan 4.340 nan 0.000 0.284 48 L C 1.231 178.118 176.870 0.029 0.000 1.089 48 L CA -1.125 53.734 54.840 0.032 0.000 0.836 48 L CB 0.711 42.789 42.059 0.033 0.000 1.184 48 L HN -0.271 7.983 8.230 0.041 0.000 0.444 49 V N 5.879 125.807 119.914 0.024 0.000 2.233 49 V HA -0.510 nan 4.120 nan 0.000 0.252 49 V C 1.804 177.897 176.094 -0.003 0.000 1.063 49 V CA 3.358 65.667 62.300 0.015 0.000 1.032 49 V CB -2.082 29.747 31.823 0.010 0.000 0.645 49 V HN 0.599 8.804 8.190 0.025 0.000 0.446 50 G N -1.123 107.676 108.800 -0.003 0.000 2.514 50 G HA2 -0.363 nan 3.960 nan 0.000 0.217 50 G HA3 -0.363 nan 3.960 nan 0.000 0.217 50 G C 1.098 175.992 174.900 -0.010 0.000 1.198 50 G CA 2.661 47.754 45.100 -0.013 0.000 0.780 50 G HN 0.364 8.657 8.290 0.004 0.000 0.565 51 D N 2.505 122.927 120.400 0.037 0.000 2.133 51 D HA -0.311 nan 4.640 nan 0.000 0.195 51 D C 2.229 178.520 176.300 -0.014 0.000 0.997 51 D CA 3.006 57.073 54.000 0.112 0.000 0.840 51 D CB -0.562 40.354 40.800 0.193 0.000 0.947 51 D HN -0.570 7.823 8.370 0.039 0.000 0.452 52 A N -0.414 122.390 122.820 -0.026 0.000 1.851 52 A HA -0.373 nan 4.320 nan 0.000 0.216 52 A C 2.197 179.690 177.584 -0.151 0.000 1.195 52 A CA 3.132 55.130 52.037 -0.065 0.000 0.622 52 A CB -0.698 18.303 19.000 0.001 0.000 0.831 52 A HN -0.012 8.143 8.150 0.007 0.000 0.444 53 Q N -1.776 117.938 119.800 -0.143 0.000 2.045 53 Q HA -0.428 nan 4.340 nan 0.000 0.206 53 Q C 2.391 178.222 176.000 -0.281 0.000 0.991 53 Q CA 3.410 59.080 55.803 -0.221 0.000 0.851 53 Q CB -0.070 28.577 28.738 -0.152 0.000 0.911 53 Q HN -0.025 8.194 8.270 -0.086 0.000 0.418 54 V N 0.581 120.327 119.914 -0.281 0.000 2.407 54 V HA -0.322 nan 4.120 nan 0.000 0.248 54 V C 1.443 177.145 176.094 -0.654 0.000 1.055 54 V CA 3.642 65.674 62.300 -0.447 0.000 1.049 54 V CB -0.540 31.019 31.823 -0.440 0.000 0.662 54 V HN -0.483 7.583 8.190 -0.206 0.000 0.455 55 L N -0.730 120.173 121.223 -0.534 0.000 2.083 55 L HA -0.244 nan 4.340 nan 0.000 0.209 55 L C 1.778 178.464 176.870 -0.308 0.000 1.083 55 L CA 3.051 57.591 54.840 -0.501 0.000 0.752 55 L CB -0.681 41.097 42.059 -0.468 0.000 0.899 55 L HN -0.496 7.479 8.230 -0.415 0.006 0.433 56 V N -0.030 119.698 119.914 -0.308 0.000 2.295 56 V HA -0.555 nan 4.120 nan 0.000 0.246 56 V C 1.750 177.706 176.094 -0.230 0.000 1.049 56 V CA 4.227 66.345 62.300 -0.303 0.000 1.024 56 V CB -0.539 30.952 31.823 -0.552 0.000 0.648 56 V HN 0.214 8.128 8.190 -0.328 0.079 0.447 57 R N -0.763 119.603 120.500 -0.223 0.000 2.080 57 R HA -0.427 nan 4.340 nan 0.000 0.236 57 R C 2.234 178.571 176.300 0.062 0.000 1.137 57 R CA 4.056 60.099 56.100 -0.096 0.000 0.943 57 R CB -0.300 29.955 30.300 -0.074 0.000 0.846 57 R HN -0.217 7.879 8.270 -0.290 0.000 0.431 58 Y N -0.868 119.355 120.300 -0.128 0.000 2.053 58 Y HA -0.361 nan 4.550 nan 0.000 0.277 58 Y C 2.519 178.355 175.900 -0.107 0.000 1.159 58 Y CA 1.260 59.296 58.100 -0.107 0.000 1.125 58 Y CB -0.837 37.550 38.460 -0.122 0.000 0.969 58 Y HN -0.015 8.262 8.280 -0.006 0.000 0.492 59 M N -1.169 118.467 119.600 0.059 0.000 2.088 59 M HA -0.544 nan 4.480 nan 0.000 0.256 59 M C 1.913 178.189 176.300 -0.039 0.000 1.071 59 M CA 2.622 57.907 55.300 -0.024 0.000 1.097 59 M CB -0.532 32.029 32.600 -0.064 0.000 1.315 59 M HN -0.163 8.153 8.290 0.042 0.000 0.406 60 K N -1.406 118.965 120.400 -0.049 0.000 1.987 60 K HA -0.477 nan 4.320 nan 0.000 0.216 60 K C 1.934 178.513 176.600 -0.036 0.000 1.051 60 K CA 3.619 59.872 56.287 -0.056 0.000 0.942 60 K CB 0.004 32.460 32.500 -0.073 0.000 0.722 60 K HN -0.022 8.193 8.250 -0.059 0.000 0.444 61 A N -2.259 120.550 122.820 -0.019 0.000 1.883 61 A HA -0.298 nan 4.320 nan 0.000 0.217 61 A C 2.063 179.638 177.584 -0.016 0.000 1.186 61 A CA 3.214 55.242 52.037 -0.015 0.000 0.624 61 A CB -0.945 18.049 19.000 -0.010 0.000 0.822 61 A HN -0.144 8.003 8.150 -0.007 0.000 0.444 62 E N -0.955 119.232 120.200 -0.022 0.000 2.097 62 E HA -0.317 nan 4.350 nan 0.000 0.196 62 E C 2.329 178.930 176.600 0.001 0.000 1.000 62 E CA 2.600 58.988 56.400 -0.020 0.000 0.804 62 E CB -0.253 29.424 29.700 -0.038 0.000 0.740 62 E HN -0.024 8.325 8.360 -0.019 0.000 0.454 63 L N -1.150 120.056 121.223 -0.029 0.000 2.005 63 L HA -0.316 nan 4.340 nan 0.000 0.207 63 L C 1.909 178.796 176.870 0.028 0.000 1.072 63 L CA 3.359 58.175 54.840 -0.040 0.000 0.744 63 L CB -0.384 41.630 42.059 -0.074 0.000 0.895 63 L HN 0.071 8.274 8.230 -0.040 0.003 0.433 64 E N -0.057 120.149 120.200 0.010 0.000 2.070 64 E HA -0.435 nan 4.350 nan 0.000 0.197 64 E C 2.542 179.168 176.600 0.044 0.000 1.004 64 E CA 3.403 59.813 56.400 0.018 0.000 0.805 64 E CB 0.016 29.713 29.700 -0.005 0.000 0.744 64 E HN -0.494 7.859 8.360 -0.011 0.000 0.451 65 L N -0.806 120.444 121.223 0.044 0.000 1.994 65 L HA -0.383 nan 4.340 nan 0.000 0.208 65 L C 1.297 178.217 176.870 0.082 0.000 1.071 65 L CA 3.345 58.211 54.840 0.043 0.000 0.745 65 L CB -0.376 41.700 42.059 0.027 0.000 0.892 65 L HN -0.181 8.067 8.230 0.030 0.000 0.431 66 Y N -1.049 119.235 120.300 -0.027 0.000 2.114 66 Y HA -0.590 nan 4.550 nan 0.000 0.282 66 Y C 1.526 177.417 175.900 -0.015 0.000 1.165 66 Y CA 3.881 61.968 58.100 -0.022 0.000 1.148 66 Y CB -0.245 38.201 38.460 -0.023 0.000 0.972 66 Y HN -0.592 7.813 8.280 0.209 0.000 0.504 67 R N -1.214 119.458 120.500 0.286 0.000 2.097 67 R HA -0.506 nan 4.340 nan 0.000 0.236 67 R C 2.367 178.700 176.300 0.054 0.000 1.135 67 R CA 3.846 60.053 56.100 0.178 0.000 0.934 67 R CB -0.210 30.158 30.300 0.113 0.000 0.846 67 R HN -0.156 8.280 8.270 0.277 0.000 0.431 68 L N -2.351 118.889 121.223 0.029 0.000 1.989 68 L HA -0.355 nan 4.340 nan 0.000 0.211 68 L C 3.179 180.029 176.870 -0.033 0.000 1.071 68 L CA 3.126 57.965 54.840 -0.002 0.000 0.749 68 L CB -0.673 41.384 42.059 -0.003 0.000 0.890 68 L HN -0.301 7.957 8.230 0.046 0.000 0.431 69 Q N -1.485 118.280 119.800 -0.058 0.000 2.170 69 Q HA -0.324 nan 4.340 nan 0.000 0.203 69 Q C 2.176 178.088 176.000 -0.147 0.000 0.976 69 Q CA 2.765 58.508 55.803 -0.100 0.000 0.858 69 Q CB 0.007 28.674 28.738 -0.119 0.000 0.907 69 Q HN -0.132 8.114 8.270 -0.040 0.000 0.433 70 R N -4.263 116.112 120.500 -0.208 0.000 2.362 70 R HA 0.050 nan 4.340 nan 0.000 0.227 70 R C -0.115 176.128 176.300 -0.093 0.000 0.905 70 R CA -0.338 55.628 56.100 -0.223 0.000 1.067 70 R CB 0.804 30.816 30.300 -0.479 0.000 1.078 70 R HN 0.062 8.103 8.270 -0.211 0.102 0.516 71 R N -3.508 116.964 120.500 -0.047 0.000 4.000 71 R HA -0.375 nan 4.340 nan 0.000 0.362 71 R C -1.691 174.626 176.300 0.028 0.000 1.183 71 R CA 1.086 57.182 56.100 -0.006 0.000 1.011 71 R CB -1.603 28.690 30.300 -0.012 0.000 1.501 71 R HN -0.189 7.895 8.270 -0.053 0.155 0.553 72 V N -3.637 116.309 119.914 0.054 0.000 3.147 72 V HA 0.214 nan 4.120 nan 0.000 0.306 72 V C -2.138 174.068 176.094 0.187 0.000 1.209 72 V CA -2.207 60.156 62.300 0.105 0.000 1.023 72 V CB 3.663 35.542 31.823 0.094 0.000 1.059 72 V HN -0.483 7.669 8.190 0.038 0.061 0.435 73 N N 2.929 121.737 118.700 0.180 0.000 2.525 73 N HA 0.094 nan 4.740 nan 0.000 0.271 73 N C -0.990 174.623 175.510 0.172 0.000 1.194 73 N CA 0.278 53.435 53.050 0.177 0.000 0.964 73 N CB 0.570 39.157 38.487 0.167 0.000 1.126 73 N HN -0.000 8.476 8.380 0.160 0.000 0.452 74 M N 2.367 121.968 119.600 0.001 0.000 2.219 74 M HA 0.190 nan 4.480 nan 0.000 0.353 74 M C -1.960 174.271 176.300 -0.114 0.000 1.304 74 M CA -1.410 53.718 55.300 -0.286 0.000 1.115 74 M CB 0.673 32.766 32.600 -0.845 0.000 1.664 74 M HN 0.349 8.618 8.290 -0.036 0.000 0.459 75 P HA 0.134 nan 4.420 nan 0.000 0.271 75 P C -0.170 177.078 177.300 -0.087 0.000 1.218 75 P CA -0.625 62.461 63.100 -0.023 0.000 0.780 75 P CB 0.666 32.362 31.700 -0.007 0.000 0.901 76 I N 2.982 123.535 120.570 -0.029 0.000 2.151 76 I HA -0.518 nan 4.170 nan 0.000 0.243 76 I C 1.660 177.557 176.117 -0.366 0.000 1.080 76 I CA 3.075 64.320 61.300 -0.091 0.000 1.339 76 I CB -0.758 37.324 38.000 0.137 0.000 1.039 76 I HN -0.022 8.386 8.210 0.061 -0.162 0.409 77 E N -0.477 119.500 120.200 -0.372 0.000 2.160 77 E HA -0.415 nan 4.350 nan 0.000 0.195 77 E C 1.840 178.206 176.600 -0.390 0.000 0.991 77 E CA 3.482 59.571 56.400 -0.519 0.000 0.810 77 E CB -0.337 29.235 29.700 -0.214 0.000 0.742 77 E HN 0.288 8.509 8.360 -0.231 0.000 0.466 78 A N -0.761 121.905 122.820 -0.256 0.000 1.873 78 A HA -0.191 nan 4.320 nan 0.000 0.215 78 A C 1.782 179.218 177.584 -0.247 0.000 1.186 78 A CA 3.068 54.981 52.037 -0.207 0.000 0.616 78 A CB -0.882 18.016 19.000 -0.170 0.000 0.823 78 A HN -0.354 7.540 8.150 -0.213 0.128 0.442 79 V N -0.718 119.033 119.914 -0.272 0.000 2.332 79 V HA -0.466 nan 4.120 nan 0.000 0.248 79 V C 1.307 177.253 176.094 -0.247 0.000 1.055 79 V CA 3.030 65.185 62.300 -0.243 0.000 1.038 79 V CB -0.908 30.795 31.823 -0.200 0.000 0.651 79 V HN -0.031 8.001 8.190 -0.264 0.000 0.450 80 A N -1.931 120.665 122.820 -0.372 0.000 1.865 80 A HA -0.398 nan 4.320 nan 0.000 0.217 80 A C 1.930 179.359 177.584 -0.257 0.000 1.191 80 A CA 3.913 55.715 52.037 -0.392 0.000 0.623 80 A CB -0.878 17.619 19.000 -0.838 0.000 0.826 80 A HN 0.343 8.213 8.150 -0.466 0.000 0.444 81 T N 2.907 117.306 114.554 -0.258 0.000 2.635 81 T HA -0.363 nan 4.350 nan 0.000 0.267 81 T C 1.701 176.336 174.700 -0.109 0.000 1.040 81 T CA 4.638 66.646 62.100 -0.152 0.000 1.156 81 T CB -0.539 68.251 68.868 -0.130 0.000 0.863 81 T HN -0.336 7.705 8.240 -0.330 0.000 0.430 82 L N 1.604 122.757 121.223 -0.117 0.000 1.990 82 L HA -0.341 nan 4.340 nan 0.000 0.213 82 L C 1.254 178.081 176.870 -0.072 0.000 1.072 82 L CA 3.488 58.277 54.840 -0.085 0.000 0.755 82 L CB -0.354 41.645 42.059 -0.099 0.000 0.889 82 L HN 0.039 8.181 8.230 -0.147 0.000 0.432 83 L N -2.369 118.800 121.223 -0.090 0.000 2.079 83 L HA -0.440 nan 4.340 nan 0.000 0.210 83 L C 2.050 178.889 176.870 -0.052 0.000 1.081 83 L CA 2.768 57.563 54.840 -0.074 0.000 0.752 83 L CB -1.433 40.574 42.059 -0.087 0.000 0.896 83 L HN 0.022 8.182 8.230 -0.117 0.000 0.433 84 S N -0.613 115.053 115.700 -0.058 0.000 2.353 84 S HA -0.452 nan 4.470 nan 0.000 0.222 84 S C 1.997 176.583 174.600 -0.023 0.000 1.035 84 S CA 3.950 62.128 58.200 -0.036 0.000 1.025 84 S CB -0.263 62.911 63.200 -0.043 0.000 0.902 84 S HN 0.384 8.557 8.310 -0.082 0.088 0.440 85 N N 1.737 120.420 118.700 -0.027 0.000 2.061 85 N HA -0.393 nan 4.740 nan 0.000 0.193 85 N C 2.537 178.049 175.510 0.004 0.000 1.030 85 N CA 3.660 56.702 53.050 -0.014 0.000 0.856 85 N CB -0.015 38.462 38.487 -0.018 0.000 1.023 85 N HN 0.090 8.445 8.380 -0.040 0.000 0.424 86 M N -0.423 119.181 119.600 0.007 0.000 2.080 86 M HA -0.480 nan 4.480 nan 0.000 0.260 86 M C 2.202 178.554 176.300 0.087 0.000 1.068 86 M CA 4.092 59.419 55.300 0.044 0.000 1.109 86 M CB 0.086 32.702 32.600 0.028 0.000 1.342 86 M HN -0.004 8.280 8.290 -0.011 0.000 0.405 87 L N -2.463 118.798 121.223 0.063 0.000 2.017 87 L HA -0.353 nan 4.340 nan 0.000 0.208 87 L C 2.696 179.597 176.870 0.053 0.000 1.073 87 L CA 2.968 57.867 54.840 0.098 0.000 0.745 87 L CB -0.770 41.322 42.059 0.054 0.000 0.894 87 L HN -0.197 8.046 8.230 0.023 0.000 0.432 88 N N -1.109 117.596 118.700 0.008 0.000 2.166 88 N HA -0.357 nan 4.740 nan 0.000 0.186 88 N C 2.301 177.787 175.510 -0.041 0.000 1.019 88 N CA 3.214 56.243 53.050 -0.034 0.000 0.856 88 N CB 0.014 38.479 38.487 -0.037 0.000 0.993 88 N HN -0.183 8.202 8.380 0.007 0.000 0.426 89 Q N -0.913 118.885 119.800 -0.003 0.000 2.197 89 Q HA -0.226 nan 4.340 nan 0.000 0.207 89 Q C 0.743 176.747 176.000 0.006 0.000 0.984 89 Q CA 2.814 58.620 55.803 0.006 0.000 0.869 89 Q CB 0.333 29.088 28.738 0.028 0.000 0.906 89 Q HN -0.370 7.906 8.270 0.011 0.000 0.426 90 V N -1.503 118.418 119.914 0.012 0.000 3.006 90 V HA 0.345 nan 4.120 nan 0.000 0.357 90 V C 0.103 176.171 176.094 -0.044 0.000 1.377 90 V CA -1.936 60.363 62.300 -0.001 0.000 1.198 90 V CB -0.542 31.284 31.823 0.006 0.000 1.216 90 V HN -0.615 7.442 8.190 0.028 0.149 0.520 91 K N 2.439 122.769 120.400 -0.117 0.000 2.173 91 K HA -0.303 nan 4.320 nan 0.000 0.207 91 K C 0.196 176.679 176.600 -0.195 0.000 1.046 91 K CA 3.024 59.188 56.287 -0.205 0.000 0.929 91 K CB -0.513 31.769 32.500 -0.363 0.000 0.720 91 K HN 0.183 8.192 8.250 -0.122 0.168 0.453 92 Y N -3.554 116.739 120.300 -0.011 0.000 2.529 92 Y HA -0.053 nan 4.550 nan 0.000 0.290 92 Y C -0.166 175.715 175.900 -0.032 0.000 1.177 92 Y CA 0.720 58.809 58.100 -0.018 0.000 1.305 92 Y CB 0.168 38.620 38.460 -0.013 0.000 1.047 92 Y HN -0.557 7.641 8.280 -0.086 0.030 0.522 93 M N -0.926 118.713 119.600 0.064 0.000 4.012 93 M HA 0.184 nan 4.480 nan 0.000 0.458 93 M C -2.637 173.601 176.300 -0.103 0.000 2.038 93 M CA -1.142 54.149 55.300 -0.015 0.000 0.479 93 M CB 2.226 34.810 32.600 -0.026 0.000 1.517 93 M HN -0.186 7.945 8.290 0.024 0.174 0.525 94 P HA 0.021 nan 4.420 nan 0.000 0.272 94 P C -1.594 175.640 177.300 -0.109 0.000 1.230 94 P CA -0.273 62.782 63.100 -0.074 0.000 0.788 94 P CB 0.595 32.289 31.700 -0.009 0.000 0.949 95 Y N -0.382 119.911 120.300 -0.011 0.000 2.504 95 Y HA -0.029 nan 4.550 nan 0.000 0.351 95 Y C 0.104 175.995 175.900 -0.015 0.000 0.988 95 Y CA -0.490 57.599 58.100 -0.019 0.000 1.239 95 Y CB -0.104 38.339 38.460 -0.029 0.000 1.128 95 Y HN 0.195 8.582 8.280 0.177 0.000 0.525 96 M N 6.217 125.877 119.600 0.100 0.000 2.922 96 M HA -0.060 nan 4.480 nan 0.000 0.294 96 M C -1.681 174.663 176.300 0.073 0.000 1.556 96 M CA 1.049 56.389 55.300 0.066 0.000 1.568 96 M CB -1.685 30.938 32.600 0.038 0.000 1.462 96 M HN 0.171 8.709 8.290 0.065 -0.208 0.489 97 V N 3.331 123.290 119.914 0.074 0.000 3.120 97 V HA 0.564 nan 4.120 nan 0.000 0.303 97 V C -2.962 173.156 176.094 0.040 0.000 1.238 97 V CA -1.188 61.144 62.300 0.053 0.000 1.008 97 V CB 4.806 36.656 31.823 0.045 0.000 1.064 97 V HN -0.002 8.229 8.190 0.078 0.006 0.434 98 Q N 3.657 123.479 119.800 0.036 0.000 2.320 98 Q HA 0.560 nan 4.340 nan 0.000 0.268 98 Q C -1.676 174.347 176.000 0.039 0.000 1.023 98 Q CA -1.230 54.594 55.803 0.035 0.000 0.744 98 Q CB 2.919 31.678 28.738 0.035 0.000 1.246 98 Q HN 0.542 8.835 8.270 0.038 0.000 0.462 99 L N 4.781 126.025 121.223 0.036 0.000 2.334 99 L HA 0.730 nan 4.340 nan 0.000 0.273 99 L C -2.028 174.876 176.870 0.057 0.000 1.013 99 L CA -1.251 53.614 54.840 0.042 0.000 0.816 99 L CB 2.939 45.010 42.059 0.019 0.000 1.278 99 L HN 0.552 8.801 8.230 0.032 0.000 0.431 100 L N 2.233 123.498 121.223 0.069 0.000 2.409 100 L HA 0.758 nan 4.340 nan 0.000 0.272 100 L C -2.657 174.272 176.870 0.098 0.000 0.980 100 L CA -0.726 54.164 54.840 0.084 0.000 0.826 100 L CB 3.389 45.489 42.059 0.069 0.000 1.268 100 L HN -0.148 8.125 8.230 0.071 0.000 0.407 101 V N 7.397 127.388 119.914 0.128 0.000 2.577 101 V HA 0.842 nan 4.120 nan 0.000 0.303 101 V C -2.520 173.692 176.094 0.195 0.000 1.042 101 V CA -2.558 59.821 62.300 0.132 0.000 0.872 101 V CB 4.033 35.902 31.823 0.076 0.000 0.998 101 V HN 0.974 9.259 8.190 0.157 0.000 0.423 102 G N 6.449 115.355 108.800 0.176 0.000 2.574 102 G HA2 0.914 nan 3.960 nan 0.000 0.299 102 G HA3 0.914 nan 3.960 nan 0.000 0.299 102 G C -2.730 172.289 174.900 0.197 0.000 1.298 102 G CA -1.586 43.632 45.100 0.198 0.000 0.952 102 G HN 0.251 8.634 8.290 0.155 0.000 0.477 103 G N -1.273 107.653 108.800 0.210 0.000 2.349 103 G HA2 0.569 nan 3.960 nan 0.000 0.294 103 G HA3 0.569 nan 3.960 nan 0.000 0.294 103 G C -3.509 171.500 174.900 0.183 0.000 1.380 103 G CA 0.610 45.832 45.100 0.203 0.000 0.811 103 G HN 0.029 8.453 8.290 0.223 0.000 0.519 104 I N -0.646 120.016 120.570 0.152 0.000 2.500 104 I HA 0.600 nan 4.170 nan 0.000 0.286 104 I C -2.348 173.783 176.117 0.023 0.000 1.063 104 I CA -2.421 58.916 61.300 0.061 0.000 1.062 104 I CB 2.166 40.159 38.000 -0.012 0.000 1.223 104 I HN -0.158 8.168 8.210 0.193 0.000 0.435 105 D N 7.255 127.693 120.400 0.064 0.000 3.016 105 D HA 0.044 nan 4.640 nan 0.000 0.237 105 D C 0.791 177.084 176.300 -0.010 0.000 1.275 105 D CA 0.558 54.584 54.000 0.042 0.000 1.231 105 D CB -0.559 40.319 40.800 0.129 0.000 0.924 105 D HN 0.172 8.607 8.370 0.108 0.000 0.200 106 T N -0.781 113.800 114.554 0.045 0.000 2.962 106 T HA -0.026 nan 4.350 nan 0.000 0.270 106 T C -0.140 174.547 174.700 -0.023 0.000 1.088 106 T CA 1.271 63.382 62.100 0.019 0.000 1.127 106 T CB -0.066 68.839 68.868 0.061 0.000 0.883 106 T HN 0.053 8.355 8.240 0.103 0.000 0.493 107 A N -0.199 122.583 122.820 -0.063 0.000 2.564 107 A HA 0.471 nan 4.320 nan 0.000 0.291 107 A C -3.595 173.777 177.584 -0.353 0.000 1.102 107 A CA -1.347 50.579 52.037 -0.184 0.000 0.660 107 A CB 0.779 19.663 19.000 -0.194 0.000 1.283 107 A HN -0.234 8.203 8.150 -0.012 -0.294 0.430 108 P HA 0.617 nan 4.420 nan 0.000 0.277 108 P C -1.630 175.360 177.300 -0.516 0.000 1.240 108 P CA -0.010 62.923 63.100 -0.279 0.000 0.798 108 P CB 0.638 32.263 31.700 -0.124 0.000 0.979 109 H N -0.961 118.152 119.070 0.071 0.000 3.017 109 H HA 0.395 nan 4.556 nan 0.000 0.346 109 H C -2.059 173.316 175.328 0.077 0.000 1.286 109 H CA -0.916 55.168 56.048 0.060 0.000 1.120 109 H CB 4.348 34.270 29.762 0.266 0.000 1.860 109 H HN 0.497 8.823 8.280 0.077 0.000 0.542 110 V N -0.388 119.588 119.914 0.105 0.000 2.739 110 V HA 0.463 nan 4.120 nan 0.000 0.293 110 V C -2.675 173.402 176.094 -0.028 0.000 1.199 110 V CA -0.355 62.016 62.300 0.119 0.000 0.931 110 V CB 2.251 34.096 31.823 0.037 0.000 1.052 110 V HN 0.471 8.568 8.190 -0.156 0.000 0.441 111 F N 8.023 127.992 119.950 0.031 0.000 2.508 111 F HA 0.862 nan 4.527 nan 0.000 0.325 111 F C -1.706 174.097 175.800 0.005 0.000 1.090 111 F CA -2.857 55.147 58.000 0.008 0.000 0.945 111 F CB 3.893 42.888 39.000 -0.009 0.000 1.156 111 F HN 1.224 9.712 8.300 0.499 0.111 0.463 112 S N 1.254 117.053 115.700 0.166 0.000 2.442 112 S HA 0.726 nan 4.470 nan 0.000 0.297 112 S C -1.388 173.271 174.600 0.097 0.000 1.131 112 S CA -1.607 56.653 58.200 0.100 0.000 1.092 112 S CB 0.570 63.802 63.200 0.054 0.000 0.998 112 S HN 0.954 9.244 8.310 0.140 0.105 0.478 113 I N 6.930 127.543 120.570 0.072 0.000 2.465 113 I HA 0.699 nan 4.170 nan 0.000 0.291 113 I C -1.916 174.220 176.117 0.031 0.000 1.014 113 I CA -2.363 58.965 61.300 0.046 0.000 1.093 113 I CB 2.317 40.333 38.000 0.027 0.000 1.267 113 I HN 0.994 9.144 8.210 0.068 0.101 0.431 114 D N 4.629 125.042 120.400 0.022 0.000 2.272 114 D HA 0.429 nan 4.640 nan 0.000 0.247 114 D C 0.547 176.857 176.300 0.017 0.000 0.990 114 D CA -1.817 52.193 54.000 0.017 0.000 0.931 114 D CB 1.784 42.589 40.800 0.008 0.000 1.195 114 D HN 0.293 8.676 8.370 0.021 0.000 0.477 115 A N -0.553 122.281 122.820 0.023 0.000 2.148 115 A HA -0.271 nan 4.320 nan 0.000 0.222 115 A C 0.452 178.047 177.584 0.019 0.000 1.161 115 A CA 2.706 54.765 52.037 0.036 0.000 0.662 115 A CB -0.635 18.388 19.000 0.037 0.000 0.799 115 A HN 0.557 8.720 8.150 0.022 0.000 0.466 116 A N -5.536 117.280 122.820 -0.006 0.000 2.460 116 A HA 0.202 nan 4.320 nan 0.000 0.258 116 A C 0.322 177.889 177.584 -0.028 0.000 1.300 116 A CA -0.966 51.049 52.037 -0.036 0.000 0.913 116 A CB 0.109 19.074 19.000 -0.058 0.000 1.031 116 A HN -0.497 7.843 8.150 -0.004 -0.193 0.512 117 G N -0.820 107.975 108.800 -0.008 0.000 2.160 117 G HA2 -0.313 nan 3.960 nan 0.000 0.251 117 G HA3 -0.313 nan 3.960 nan 0.000 0.251 117 G C -0.384 174.511 174.900 -0.008 0.000 1.008 117 G CA 0.161 45.255 45.100 -0.009 0.000 0.724 117 G HN 0.291 8.416 8.290 0.003 0.168 0.514 118 G N -1.120 107.678 108.800 -0.003 0.000 2.355 118 G HA2 0.130 nan 3.960 nan 0.000 0.276 118 G HA3 0.130 nan 3.960 nan 0.000 0.276 118 G C -2.471 172.442 174.900 0.022 0.000 1.198 118 G CA -0.497 44.605 45.100 0.004 0.000 0.876 118 G HN -0.359 8.175 8.290 -0.004 -0.247 0.478 119 S N 2.754 118.476 115.700 0.036 0.000 2.502 119 S HA 0.742 nan 4.470 nan 0.000 0.304 119 S C -1.308 173.366 174.600 0.122 0.000 1.097 119 S CA -1.467 56.782 58.200 0.080 0.000 1.045 119 S CB 1.562 64.794 63.200 0.054 0.000 1.019 119 S HN -0.085 8.243 8.310 0.029 0.000 0.481 120 V N 5.125 125.132 119.914 0.154 0.000 2.932 120 V HA 0.432 nan 4.120 nan 0.000 0.307 120 V C -2.668 173.430 176.094 0.007 0.000 1.147 120 V CA -1.005 61.349 62.300 0.091 0.000 0.951 120 V CB 4.432 36.266 31.823 0.019 0.000 1.031 120 V HN 0.606 8.892 8.190 0.160 0.000 0.426 121 E N 6.006 126.083 120.200 -0.205 0.000 2.214 121 E HA 0.716 nan 4.350 nan 0.000 0.274 121 E C -1.755 174.666 176.600 -0.300 0.000 0.977 121 E CA -0.805 55.248 56.400 -0.579 0.000 0.827 121 E CB 2.390 31.459 29.700 -1.050 0.000 1.130 121 E HN 0.258 8.544 8.360 -0.124 0.000 0.394 122 D N 3.432 123.669 120.400 -0.272 0.000 2.752 122 D HA 0.206 nan 4.640 nan 0.000 0.313 122 D C -0.420 175.787 176.300 -0.156 0.000 1.225 122 D CA -1.070 52.814 54.000 -0.192 0.000 0.976 122 D CB 2.962 43.633 40.800 -0.215 0.000 1.443 122 D HN -0.181 7.995 8.370 -0.323 0.000 0.515 123 I N -4.709 115.794 120.570 -0.112 0.000 3.728 123 I HA 0.120 nan 4.170 nan 0.000 0.307 123 I C -2.062 174.072 176.117 0.028 0.000 1.276 123 I CA 0.732 62.038 61.300 0.010 0.000 1.285 123 I CB 0.220 38.316 38.000 0.160 0.000 1.038 123 I HN 0.160 8.279 8.210 -0.153 0.000 0.445 124 Y N -6.320 113.837 120.300 -0.238 0.000 2.643 124 Y HA 0.385 nan 4.550 nan 0.000 0.347 124 Y C -3.008 172.743 175.900 -0.247 0.000 1.208 124 Y CA -1.832 56.081 58.100 -0.311 0.000 1.245 124 Y CB 1.632 39.748 38.460 -0.573 0.000 1.369 124 Y HN -1.005 7.020 8.280 -0.342 0.049 0.487 125 A N 0.505 123.193 122.820 -0.220 0.000 2.589 125 A HA 0.338 nan 4.320 nan 0.000 0.296 125 A C -2.903 174.562 177.584 -0.200 0.000 1.062 125 A CA -0.082 51.801 52.037 -0.256 0.000 0.686 125 A CB 3.731 22.685 19.000 -0.077 0.000 1.282 125 A HN 0.874 8.970 8.150 -0.091 0.000 0.404 126 S N -1.129 114.431 115.700 -0.233 0.000 2.568 126 S HA 0.801 nan 4.470 nan 0.000 0.302 126 S C -0.842 173.848 174.600 0.150 0.000 1.082 126 S CA -1.908 56.255 58.200 -0.062 0.000 1.009 126 S CB 1.507 64.623 63.200 -0.140 0.000 1.069 126 S HN -0.478 7.718 8.310 -0.189 0.000 0.500 127 T N 5.132 119.742 114.554 0.093 0.000 2.900 127 T HA 0.589 nan 4.350 nan 0.000 0.303 127 T C -1.914 172.827 174.700 0.068 0.000 1.142 127 T CA -0.704 61.449 62.100 0.089 0.000 1.007 127 T CB 2.230 71.138 68.868 0.067 0.000 1.156 127 T HN 0.654 8.823 8.240 0.057 0.105 0.490 128 G N 5.733 114.566 108.800 0.055 0.000 2.655 128 G HA2 -0.305 nan 3.960 nan 0.000 0.680 128 G HA3 -0.305 nan 3.960 nan 0.000 0.680 128 G C -0.396 174.524 174.900 0.035 0.000 1.302 128 G CA 0.038 45.164 45.100 0.043 0.000 0.872 128 G HN -0.274 8.245 8.290 0.051 -0.198 0.540 129 S N 3.534 119.256 115.700 0.035 0.000 2.380 129 S HA -0.312 nan 4.470 nan 0.000 0.229 129 S C 1.439 176.055 174.600 0.027 0.000 1.043 129 S CA 2.951 61.170 58.200 0.032 0.000 1.038 129 S CB -0.159 63.072 63.200 0.052 0.000 0.872 129 S HN 0.152 8.486 8.310 0.040 0.000 0.456 130 G N -1.771 107.072 108.800 0.070 0.000 3.088 130 G HA2 0.184 nan 3.960 nan 0.000 0.212 130 G HA3 0.184 nan 3.960 nan 0.000 0.212 130 G C 0.848 175.781 174.900 0.055 0.000 1.173 130 G CA -0.347 44.825 45.100 0.120 0.000 0.779 130 G HN -0.737 7.578 8.290 0.074 0.019 0.540 131 S N 3.169 118.889 115.700 0.033 0.000 2.380 131 S HA -0.289 nan 4.470 nan 0.000 0.229 131 S C -0.657 174.030 174.600 0.145 0.000 1.050 131 S CA 5.652 63.924 58.200 0.120 0.000 1.100 131 S CB -2.116 61.155 63.200 0.118 0.000 0.984 131 S HN 0.302 8.441 8.310 0.022 0.184 0.434 132 P HA -0.211 nan 4.420 nan 0.000 0.214 132 P C 1.584 178.844 177.300 -0.067 0.000 1.163 132 P CA 2.969 65.966 63.100 -0.173 0.000 0.889 132 P CB -0.206 31.223 31.700 -0.452 0.000 0.790 133 F N -4.576 115.434 119.950 0.101 0.000 2.091 133 F HA -0.342 nan 4.527 nan 0.000 0.299 133 F C 2.314 178.166 175.800 0.087 0.000 1.103 133 F CA 2.724 60.772 58.000 0.079 0.000 1.228 133 F CB -1.476 37.556 39.000 0.053 0.000 0.984 133 F HN -0.791 7.033 8.300 -0.793 0.000 0.477 134 V N -0.350 119.710 119.914 0.244 0.000 2.295 134 V HA -0.468 nan 4.120 nan 0.000 0.246 134 V C 1.138 177.300 176.094 0.114 0.000 1.049 134 V CA 4.116 66.496 62.300 0.133 0.000 1.024 134 V CB -0.644 31.216 31.823 0.061 0.000 0.648 134 V HN -0.596 7.735 8.190 0.236 0.000 0.447 135 Y N -0.701 119.649 120.300 0.082 0.000 2.365 135 Y HA -0.461 nan 4.550 nan 0.000 0.287 135 Y C 2.354 178.318 175.900 0.107 0.000 1.162 135 Y CA 4.169 62.330 58.100 0.100 0.000 1.260 135 Y CB -0.696 37.787 38.460 0.038 0.000 0.976 135 Y HN 0.523 8.983 8.280 0.300 0.000 0.548 136 G N -1.133 107.809 108.800 0.236 0.000 2.454 136 G HA2 -0.395 nan 3.960 nan 0.000 0.214 136 G HA3 -0.395 nan 3.960 nan 0.000 0.214 136 G C 0.494 175.472 174.900 0.131 0.000 1.217 136 G CA 1.693 46.899 45.100 0.177 0.000 0.799 136 G HN -0.141 8.154 8.290 0.240 0.139 0.538 137 V N 0.543 120.522 119.914 0.109 0.000 2.594 137 V HA -0.264 nan 4.120 nan 0.000 0.253 137 V C 1.586 177.699 176.094 0.033 0.000 1.069 137 V CA 2.539 64.876 62.300 0.063 0.000 1.082 137 V CB -0.750 31.102 31.823 0.049 0.000 0.680 137 V HN -0.535 7.735 8.190 0.134 0.000 0.469 138 L N 0.435 121.671 121.223 0.023 0.000 2.044 138 L HA -0.220 nan 4.340 nan 0.000 0.205 138 L C 1.893 178.758 176.870 -0.009 0.000 1.075 138 L CA 3.284 58.080 54.840 -0.074 0.000 0.747 138 L CB -0.835 41.135 42.059 -0.147 0.000 0.903 138 L HN 0.449 8.690 8.230 0.052 0.020 0.435 139 E N -0.913 119.368 120.200 0.134 0.000 2.209 139 E HA -0.331 nan 4.350 nan 0.000 0.196 139 E C 1.938 178.605 176.600 0.111 0.000 0.993 139 E CA 2.600 59.114 56.400 0.188 0.000 0.819 139 E CB -0.504 29.324 29.700 0.214 0.000 0.745 139 E HN -0.435 7.920 8.360 0.174 0.109 0.477 140 S N -1.973 113.773 115.700 0.077 0.000 2.406 140 S HA -0.063 nan 4.470 nan 0.000 0.224 140 S C 1.230 175.844 174.600 0.023 0.000 1.030 140 S CA 2.225 60.455 58.200 0.049 0.000 0.958 140 S CB 0.686 63.914 63.200 0.047 0.000 0.811 140 S HN -0.353 7.887 8.310 0.081 0.118 0.489 141 Q N -2.581 117.226 119.800 0.012 0.000 2.140 141 Q HA 0.108 nan 4.340 nan 0.000 0.227 141 Q C -0.931 175.048 176.000 -0.034 0.000 0.798 141 Q CA -0.628 55.167 55.803 -0.014 0.000 0.987 141 Q CB 2.531 31.261 28.738 -0.014 0.000 1.161 141 Q HN -0.461 7.819 8.270 0.016 0.000 0.480 142 Y N 1.901 122.099 120.300 -0.171 0.000 2.359 142 Y HA -0.162 nan 4.550 nan 0.000 0.330 142 Y C -1.444 174.360 175.900 -0.159 0.000 1.143 142 Y CA 0.660 58.617 58.100 -0.238 0.000 1.318 142 Y CB 0.689 38.846 38.460 -0.505 0.000 1.234 142 Y HN -0.427 7.878 8.280 0.042 0.000 0.522 143 S N 7.277 122.395 115.700 -0.969 0.000 2.614 143 S HA 0.308 nan 4.470 nan 0.000 0.288 143 S C 0.275 174.336 174.600 -0.898 0.000 1.137 143 S CA -2.468 55.262 58.200 -0.783 0.000 0.992 143 S CB 1.703 64.689 63.200 -0.357 0.000 1.026 143 S HN -0.088 7.720 8.310 -0.837 0.000 0.486 144 E N 7.133 126.906 120.200 -0.712 0.000 2.267 144 E HA -0.309 nan 4.350 nan 0.000 0.197 144 E C 0.917 177.403 176.600 -0.190 0.000 0.998 144 E CA 2.349 58.549 56.400 -0.334 0.000 0.830 144 E CB -0.722 28.912 29.700 -0.110 0.000 0.751 144 E HN 0.704 8.685 8.360 -0.632 0.000 0.491 145 K N -1.574 118.708 120.400 -0.196 0.000 2.504 145 K HA -0.079 nan 4.320 nan 0.000 0.199 145 K C -0.081 176.451 176.600 -0.113 0.000 1.028 145 K CA -0.559 55.655 56.287 -0.122 0.000 1.164 145 K CB -0.597 31.841 32.500 -0.103 0.000 0.877 145 K HN -0.760 7.278 8.250 -0.251 0.061 0.508 146 M N -0.808 118.711 119.600 -0.136 0.000 2.291 146 M HA 0.140 nan 4.480 nan 0.000 0.324 146 M C -0.065 176.202 176.300 -0.056 0.000 1.148 146 M CA -0.032 55.209 55.300 -0.098 0.000 1.104 146 M CB 1.438 33.971 32.600 -0.111 0.000 1.483 146 M HN -0.635 7.442 8.290 -0.180 0.105 0.467 147 T N -2.339 112.189 114.554 -0.042 0.000 2.918 147 T HA 0.278 nan 4.350 nan 0.000 0.283 147 T C 0.989 175.677 174.700 -0.020 0.000 1.001 147 T CA -1.583 60.499 62.100 -0.029 0.000 1.041 147 T CB 2.108 70.959 68.868 -0.027 0.000 1.028 147 T HN 0.091 8.604 8.240 -0.045 -0.300 0.511 148 V N 1.688 121.592 119.914 -0.017 0.000 2.453 148 V HA -0.260 nan 4.120 nan 0.000 0.252 148 V C 0.820 176.904 176.094 -0.018 0.000 1.068 148 V CA 3.686 65.978 62.300 -0.014 0.000 1.070 148 V CB -0.251 31.562 31.823 -0.015 0.000 0.664 148 V HN 0.671 8.851 8.190 -0.017 0.000 0.461 149 D N -1.710 118.679 120.400 -0.019 0.000 2.162 149 D HA -0.194 nan 4.640 nan 0.000 0.203 149 D C 2.106 178.393 176.300 -0.021 0.000 0.967 149 D CA 3.788 57.776 54.000 -0.020 0.000 0.840 149 D CB 0.030 40.818 40.800 -0.019 0.000 0.972 149 D HN -0.488 7.841 8.370 -0.019 0.029 0.482 150 E N 0.068 120.255 120.200 -0.022 0.000 2.077 150 E HA -0.345 nan 4.350 nan 0.000 0.193 150 E C 2.323 178.912 176.600 -0.019 0.000 0.989 150 E CA 2.487 58.872 56.400 -0.024 0.000 0.800 150 E CB -0.070 29.610 29.700 -0.034 0.000 0.746 150 E HN 0.125 8.395 8.360 -0.024 0.075 0.452 151 G N -0.304 108.489 108.800 -0.011 0.000 2.514 151 G HA2 -0.386 nan 3.960 nan 0.000 0.217 151 G HA3 -0.386 nan 3.960 nan 0.000 0.217 151 G C 0.817 175.709 174.900 -0.012 0.000 1.198 151 G CA 2.197 47.297 45.100 0.001 0.000 0.780 151 G HN 0.286 8.568 8.290 -0.014 0.000 0.565 152 V N 1.528 121.430 119.914 -0.020 0.000 2.370 152 V HA -0.483 nan 4.120 nan 0.000 0.252 152 V C 1.206 177.286 176.094 -0.024 0.000 1.068 152 V CA 3.537 65.821 62.300 -0.027 0.000 1.061 152 V CB -0.322 31.483 31.823 -0.031 0.000 0.656 152 V HN -0.240 7.938 8.190 -0.019 0.000 0.455 153 D N -0.157 120.230 120.400 -0.020 0.000 2.077 153 D HA -0.282 nan 4.640 nan 0.000 0.196 153 D C 1.937 178.226 176.300 -0.018 0.000 0.986 153 D CA 4.085 58.074 54.000 -0.019 0.000 0.829 153 D CB -0.360 40.429 40.800 -0.018 0.000 0.983 153 D HN -0.764 7.501 8.370 -0.020 0.092 0.453 154 L N 0.166 121.379 121.223 -0.017 0.000 2.010 154 L HA -0.469 nan 4.340 nan 0.000 0.219 154 L C 1.611 178.468 176.870 -0.022 0.000 1.077 154 L CA 3.383 58.213 54.840 -0.017 0.000 0.773 154 L CB -0.421 41.633 42.059 -0.009 0.000 0.892 154 L HN -0.111 8.110 8.230 -0.016 0.000 0.436 155 V N -0.733 119.165 119.914 -0.026 0.000 2.231 155 V HA -0.585 nan 4.120 nan 0.000 0.248 155 V C 2.037 178.118 176.094 -0.022 0.000 1.054 155 V CA 4.740 67.021 62.300 -0.032 0.000 1.015 155 V CB -0.854 30.949 31.823 -0.034 0.000 0.638 155 V HN 0.118 8.294 8.190 -0.023 0.000 0.444 156 I N -2.084 118.474 120.570 -0.020 0.000 2.194 156 I HA -0.680 nan 4.170 nan 0.000 0.246 156 I C 2.073 178.184 176.117 -0.010 0.000 1.093 156 I CA 4.116 65.407 61.300 -0.016 0.000 1.355 156 I CB -0.725 37.265 38.000 -0.017 0.000 1.046 156 I HN -0.240 7.957 8.210 -0.022 0.000 0.413 157 R N -1.259 119.235 120.500 -0.010 0.000 2.075 157 R HA -0.425 nan 4.340 nan 0.000 0.230 157 R C 2.111 178.412 176.300 0.002 0.000 1.140 157 R CA 3.641 59.737 56.100 -0.006 0.000 0.928 157 R CB -0.470 29.826 30.300 -0.007 0.000 0.834 157 R HN 0.211 8.398 8.270 -0.013 0.075 0.429 158 A N -0.099 122.722 122.820 0.001 0.000 1.909 158 A HA -0.334 nan 4.320 nan 0.000 0.221 158 A C 2.379 179.981 177.584 0.031 0.000 1.223 158 A CA 3.084 55.130 52.037 0.014 0.000 0.658 158 A CB -0.886 18.109 19.000 -0.008 0.000 0.831 158 A HN 0.299 8.444 8.150 -0.008 0.000 0.462 159 I N -3.085 117.496 120.570 0.018 0.000 2.202 159 I HA -0.590 nan 4.170 nan 0.000 0.242 159 I C 2.039 178.173 176.117 0.027 0.000 1.091 159 I CA 4.027 65.344 61.300 0.028 0.000 1.368 159 I CB -0.294 37.713 38.000 0.013 0.000 1.058 159 I HN 0.195 8.407 8.210 0.004 0.000 0.410 160 S N 0.136 115.842 115.700 0.010 0.000 2.419 160 S HA -0.393 nan 4.470 nan 0.000 0.235 160 S C 1.920 176.517 174.600 -0.006 0.000 1.019 160 S CA 4.027 62.227 58.200 0.001 0.000 0.982 160 S CB -0.632 62.564 63.200 -0.006 0.000 0.789 160 S HN -0.098 8.149 8.310 0.006 0.066 0.490 161 A N 0.475 123.298 122.820 0.004 0.000 1.854 161 A HA -0.172 nan 4.320 nan 0.000 0.214 161 A C 1.463 179.030 177.584 -0.028 0.000 1.192 161 A CA 2.831 54.861 52.037 -0.012 0.000 0.611 161 A CB -0.771 18.243 19.000 0.024 0.000 0.832 161 A HN 0.054 8.109 8.150 0.015 0.103 0.442 162 A N -2.379 120.485 122.820 0.074 0.000 2.019 162 A HA -0.279 nan 4.320 nan 0.000 0.219 162 A C 2.090 179.719 177.584 0.075 0.000 1.164 162 A CA 2.806 54.948 52.037 0.175 0.000 0.644 162 A CB -0.741 18.415 19.000 0.259 0.000 0.805 162 A HN -0.375 7.769 8.150 0.090 0.060 0.449 163 K N -3.542 116.875 120.400 0.029 0.000 2.211 163 K HA -0.275 nan 4.320 nan 0.000 0.203 163 K C 1.856 178.436 176.600 -0.032 0.000 1.050 163 K CA 2.634 58.929 56.287 0.012 0.000 0.945 163 K CB -0.311 32.194 32.500 0.008 0.000 0.732 163 K HN 0.127 8.188 8.250 0.030 0.207 0.451 164 Q N -2.692 117.056 119.800 -0.086 0.000 2.096 164 Q HA -0.103 nan 4.340 nan 0.000 0.197 164 Q C 1.788 177.666 176.000 -0.204 0.000 0.964 164 Q CA 2.077 57.805 55.803 -0.126 0.000 0.838 164 Q CB 0.371 29.028 28.738 -0.133 0.000 0.906 164 Q HN -0.441 7.634 8.270 -0.083 0.146 0.444 165 R N -3.389 116.868 120.500 -0.406 0.000 2.334 165 R HA 0.158 nan 4.340 nan 0.000 0.216 165 R C -0.886 175.272 176.300 -0.236 0.000 0.905 165 R CA -1.003 54.733 56.100 -0.606 0.000 1.064 165 R CB 0.472 29.830 30.300 -1.569 0.000 1.046 165 R HN -0.701 7.306 8.270 -0.438 0.000 0.508 166 D N -1.329 119.070 120.400 -0.002 0.000 2.421 166 D HA 0.236 nan 4.640 nan 0.000 0.254 166 D C 0.214 176.573 176.300 0.098 0.000 1.238 166 D CA -1.141 52.971 54.000 0.186 0.000 0.919 166 D CB 1.413 42.421 40.800 0.347 0.000 1.152 166 D HN -0.753 7.531 8.370 -0.055 0.053 0.552 167 S N 6.281 122.028 115.700 0.078 0.000 2.440 167 S HA -0.313 nan 4.470 nan 0.000 0.238 167 S C 1.424 176.060 174.600 0.060 0.000 1.010 167 S CA 2.662 60.896 58.200 0.057 0.000 0.972 167 S CB -0.071 63.160 63.200 0.051 0.000 0.774 167 S HN 0.591 8.954 8.310 0.088 0.000 0.501 168 A N 0.849 123.713 122.820 0.073 0.000 2.167 168 A HA -0.001 nan 4.320 nan 0.000 0.214 168 A C 0.184 177.803 177.584 0.059 0.000 1.151 168 A CA 0.804 52.879 52.037 0.063 0.000 0.735 168 A CB 0.087 19.126 19.000 0.064 0.000 0.802 168 A HN -0.417 8.017 8.150 0.090 -0.230 0.467 169 S N -2.397 113.342 115.700 0.066 0.000 2.549 169 S HA 0.243 nan 4.470 nan 0.000 0.297 169 S C -1.459 173.167 174.600 0.043 0.000 1.115 169 S CA -0.151 58.084 58.200 0.058 0.000 1.059 169 S CB 1.898 65.144 63.200 0.077 0.000 1.046 169 S HN -0.238 7.952 8.310 0.075 0.166 0.506 170 G N -0.480 108.340 108.800 0.033 0.000 2.320 170 G HA2 -0.069 nan 3.960 nan 0.000 0.296 170 G HA3 -0.069 nan 3.960 nan 0.000 0.296 170 G C -2.400 172.512 174.900 0.020 0.000 1.306 170 G CA 0.337 45.451 45.100 0.025 0.000 0.836 170 G HN 0.035 8.637 8.290 0.032 -0.293 0.517 171 G N -3.805 105.004 108.800 0.016 0.000 2.795 171 G HA2 -0.352 nan 3.960 nan 0.000 0.664 171 G HA3 -0.352 nan 3.960 nan 0.000 0.664 171 G C -1.281 173.622 174.900 0.006 0.000 1.381 171 G CA -0.373 44.735 45.100 0.013 0.000 0.853 171 G HN -0.142 8.157 8.290 0.016 0.000 0.545 172 M N -0.279 119.322 119.600 0.003 0.000 2.284 172 M HA -0.145 nan 4.480 nan 0.000 0.351 172 M C -0.792 175.502 176.300 -0.009 0.000 1.443 172 M CA 0.509 55.807 55.300 -0.003 0.000 1.031 172 M CB 0.475 33.072 32.600 -0.005 0.000 1.893 172 M HN 0.204 8.497 8.290 0.006 0.000 0.456 173 I N 6.296 126.860 120.570 -0.010 0.000 2.395 173 I HA 0.100 nan 4.170 nan 0.000 0.289 173 I C -1.268 174.835 176.117 -0.023 0.000 1.023 173 I CA -1.483 59.808 61.300 -0.015 0.000 1.350 173 I CB 0.931 38.924 38.000 -0.011 0.000 1.409 173 I HN -0.085 8.120 8.210 -0.008 0.000 0.507 174 D N 6.190 126.570 120.400 -0.033 0.000 2.619 174 D HA 0.265 nan 4.640 nan 0.000 0.241 174 D C -2.732 173.537 176.300 -0.051 0.000 1.087 174 D CA -1.545 52.431 54.000 -0.041 0.000 0.851 174 D CB 3.194 43.968 40.800 -0.043 0.000 1.474 174 D HN 0.331 8.680 8.370 -0.035 0.000 0.478 175 V N -0.976 118.904 119.914 -0.058 0.000 2.914 175 V HA 0.975 nan 4.120 nan 0.000 0.314 175 V C -2.304 173.721 176.094 -0.115 0.000 1.084 175 V CA -2.604 59.651 62.300 -0.075 0.000 0.963 175 V CB 4.022 35.808 31.823 -0.062 0.000 1.025 175 V HN 0.247 8.405 8.190 -0.053 0.000 0.432 176 A N 6.000 128.719 122.820 -0.168 0.000 2.393 176 A HA 0.930 nan 4.320 nan 0.000 0.306 176 A C -3.165 174.241 177.584 -0.296 0.000 1.050 176 A CA -1.707 50.135 52.037 -0.326 0.000 0.724 176 A CB 3.529 22.186 19.000 -0.571 0.000 1.248 176 A HN 0.629 8.697 8.150 -0.137 0.000 0.424 177 V N 3.506 123.249 119.914 -0.285 0.000 2.540 177 V HA 0.979 nan 4.120 nan 0.000 0.302 177 V C -2.522 173.466 176.094 -0.176 0.000 1.035 177 V CA -2.723 59.474 62.300 -0.172 0.000 0.873 177 V CB 3.279 35.044 31.823 -0.097 0.000 0.992 177 V HN 0.836 8.840 8.190 -0.309 0.000 0.428 178 I N 7.844 128.366 120.570 -0.079 0.000 2.436 178 I HA 0.820 nan 4.170 nan 0.000 0.289 178 I C -2.990 173.163 176.117 0.059 0.000 1.010 178 I CA -1.928 59.388 61.300 0.026 0.000 1.098 178 I CB 2.518 40.603 38.000 0.141 0.000 1.266 178 I HN 0.801 8.979 8.210 -0.053 0.000 0.434 179 T N 7.474 122.077 114.554 0.081 0.000 2.906 179 T HA 0.577 nan 4.350 nan 0.000 0.295 179 T C -0.441 174.299 174.700 0.065 0.000 1.075 179 T CA -1.737 60.391 62.100 0.047 0.000 1.005 179 T CB 2.877 71.759 68.868 0.023 0.000 1.136 179 T HN 0.123 8.428 8.240 0.109 0.000 0.498 180 R N 3.752 124.232 120.500 -0.034 0.000 2.152 180 R HA -0.230 nan 4.340 nan 0.000 0.232 180 R C 1.255 177.559 176.300 0.006 0.000 1.117 180 R CA 2.621 58.641 56.100 -0.134 0.000 0.981 180 R CB -0.143 30.043 30.300 -0.191 0.000 0.870 180 R HN 0.678 8.921 8.270 -0.045 0.000 0.451 181 K N -0.359 120.060 120.400 0.033 0.000 2.001 181 K HA -0.237 nan 4.320 nan 0.000 0.208 181 K C 0.860 177.517 176.600 0.094 0.000 1.048 181 K CA 2.429 58.747 56.287 0.052 0.000 0.932 181 K CB -0.548 31.969 32.500 0.028 0.000 0.715 181 K HN -0.760 7.467 8.250 0.015 0.032 0.437 182 D N -5.068 115.393 120.400 0.102 0.000 2.407 182 D HA 0.056 nan 4.640 nan 0.000 0.208 182 D C 0.469 176.857 176.300 0.147 0.000 1.083 182 D CA -0.031 54.030 54.000 0.102 0.000 0.844 182 D CB 0.840 41.676 40.800 0.061 0.000 0.967 182 D HN -0.627 7.795 8.370 0.086 0.000 0.506 183 G N -0.312 108.636 108.800 0.248 0.000 2.632 183 G HA2 -0.397 nan 3.960 nan 0.000 0.224 183 G HA3 -0.397 nan 3.960 nan 0.000 0.224 183 G C -1.714 173.332 174.900 0.243 0.000 1.341 183 G CA -0.316 44.973 45.100 0.315 0.000 0.880 183 G HN -0.052 8.296 8.290 0.248 0.091 0.566 184 Y N 2.896 123.243 120.300 0.079 0.000 2.480 184 Y HA 0.162 nan 4.550 nan 0.000 0.341 184 Y C -1.080 174.838 175.900 0.030 0.000 1.031 184 Y CA 0.628 58.762 58.100 0.056 0.000 1.295 184 Y CB 0.149 38.631 38.460 0.038 0.000 1.162 184 Y HN -0.505 7.930 8.280 0.259 0.000 0.523 185 V N 8.847 128.666 119.914 -0.159 0.000 2.531 185 V HA 0.423 nan 4.120 nan 0.000 0.301 185 V C -2.840 173.094 176.094 -0.268 0.000 1.034 185 V CA -2.079 60.160 62.300 -0.103 0.000 0.865 185 V CB 4.168 35.970 31.823 -0.034 0.000 0.995 185 V HN 0.752 8.777 8.190 -0.276 0.000 0.424 186 Q N 6.897 126.614 119.800 -0.139 0.000 2.331 186 Q HA 0.297 nan 4.340 nan 0.000 0.257 186 Q C -0.258 175.702 176.000 -0.066 0.000 0.957 186 Q CA -0.933 54.794 55.803 -0.126 0.000 0.923 186 Q CB 1.017 29.758 28.738 0.005 0.000 1.212 186 Q HN 0.272 8.537 8.270 -0.008 0.000 0.443 187 L N 8.796 129.971 121.223 -0.079 0.000 2.514 187 L HA -0.064 nan 4.340 nan 0.000 0.280 187 L C -1.521 175.330 176.870 -0.031 0.000 1.223 187 L CA -0.300 54.510 54.840 -0.050 0.000 0.864 187 L CB -0.353 41.675 42.059 -0.051 0.000 1.118 187 L HN 0.176 8.341 8.230 -0.107 0.000 0.494 188 P HA 0.059 nan 4.420 nan 0.000 0.271 188 P C 0.642 177.934 177.300 -0.013 0.000 1.226 188 P CA -0.389 62.704 63.100 -0.012 0.000 0.765 188 P CB 0.840 32.535 31.700 -0.009 0.000 0.835 189 T N 6.222 120.770 114.554 -0.010 0.000 2.624 189 T HA -0.473 nan 4.350 nan 0.000 0.266 189 T C 1.358 176.052 174.700 -0.009 0.000 1.050 189 T CA 4.843 66.937 62.100 -0.010 0.000 1.163 189 T CB -0.479 68.385 68.868 -0.006 0.000 0.861 189 T HN 0.579 8.815 8.240 -0.007 0.000 0.443 190 D N -0.843 119.553 120.400 -0.007 0.000 2.106 190 D HA -0.354 nan 4.640 nan 0.000 0.191 190 D C 1.983 178.278 176.300 -0.009 0.000 0.997 190 D CA 3.722 57.718 54.000 -0.006 0.000 0.834 190 D CB -0.822 39.976 40.800 -0.005 0.000 0.956 190 D HN 0.358 8.725 8.370 -0.006 0.000 0.448 191 Q N 0.175 119.969 119.800 -0.010 0.000 2.152 191 Q HA -0.351 nan 4.340 nan 0.000 0.206 191 Q C 2.381 178.372 176.000 -0.015 0.000 0.985 191 Q CA 2.873 58.668 55.803 -0.013 0.000 0.863 191 Q CB -0.102 28.627 28.738 -0.015 0.000 0.904 191 Q HN -0.570 7.694 8.270 -0.010 0.000 0.422 192 I N -0.525 120.035 120.570 -0.016 0.000 2.133 192 I HA -0.568 nan 4.170 nan 0.000 0.238 192 I C 1.570 177.678 176.117 -0.014 0.000 1.074 192 I CA 4.092 65.381 61.300 -0.018 0.000 1.342 192 I CB 0.091 38.078 38.000 -0.021 0.000 1.053 192 I HN -0.324 7.787 8.210 -0.016 0.090 0.404 193 E N -0.820 119.373 120.200 -0.012 0.000 2.209 193 E HA -0.460 nan 4.350 nan 0.000 0.196 193 E C 2.442 179.037 176.600 -0.009 0.000 0.993 193 E CA 3.054 59.448 56.400 -0.009 0.000 0.819 193 E CB -0.727 28.969 29.700 -0.007 0.000 0.745 193 E HN -0.130 8.223 8.360 -0.011 0.000 0.477 194 S N 1.655 117.349 115.700 -0.009 0.000 2.343 194 S HA -0.313 nan 4.470 nan 0.000 0.219 194 S C 1.997 176.591 174.600 -0.010 0.000 1.033 194 S CA 3.587 61.782 58.200 -0.009 0.000 1.014 194 S CB -0.236 62.959 63.200 -0.009 0.000 0.915 194 S HN 0.364 8.570 8.310 -0.010 0.098 0.435 195 R N 0.821 121.314 120.500 -0.012 0.000 2.117 195 R HA -0.333 nan 4.340 nan 0.000 0.243 195 R C 2.695 178.988 176.300 -0.012 0.000 1.143 195 R CA 3.245 59.338 56.100 -0.013 0.000 0.968 195 R CB -0.243 30.048 30.300 -0.015 0.000 0.863 195 R HN -0.534 7.728 8.270 -0.013 0.000 0.444 196 I N 0.022 120.586 120.570 -0.011 0.000 2.076 196 I HA -0.590 nan 4.170 nan 0.000 0.237 196 I C 1.450 177.561 176.117 -0.010 0.000 1.059 196 I CA 4.111 65.405 61.300 -0.010 0.000 1.317 196 I CB -0.368 37.627 38.000 -0.009 0.000 1.037 196 I HN 0.059 8.182 8.210 -0.012 0.080 0.398 197 R N -1.045 119.450 120.500 -0.009 0.000 2.096 197 R HA -0.425 nan 4.340 nan 0.000 0.240 197 R C 2.648 178.944 176.300 -0.008 0.000 1.139 197 R CA 3.525 59.620 56.100 -0.008 0.000 0.952 197 R CB -0.328 29.968 30.300 -0.007 0.000 0.854 197 R HN -0.078 8.187 8.270 -0.009 0.000 0.436 198 K N 0.491 120.886 120.400 -0.009 0.000 2.032 198 K HA -0.224 nan 4.320 nan 0.000 0.209 198 K C 1.688 178.282 176.600 -0.010 0.000 1.048 198 K CA 2.798 59.079 56.287 -0.009 0.000 0.927 198 K CB -0.152 32.342 32.500 -0.010 0.000 0.712 198 K HN -0.028 8.216 8.250 -0.009 0.000 0.441 199 L N -3.493 117.724 121.223 -0.010 0.000 2.551 199 L HA -0.059 nan 4.340 nan 0.000 0.228 199 L C 0.477 177.341 176.870 -0.010 0.000 1.153 199 L CA 0.388 55.222 54.840 -0.011 0.000 0.851 199 L CB 0.195 42.247 42.059 -0.011 0.000 0.959 199 L HN 0.019 8.052 8.230 -0.011 0.191 0.451 200 G N -2.506 106.288 108.800 -0.010 0.000 2.143 200 G HA2 -0.401 nan 3.960 nan 0.000 0.248 200 G HA3 -0.401 nan 3.960 nan 0.000 0.248 200 G C -0.243 174.651 174.900 -0.010 0.000 0.991 200 G CA 0.478 45.573 45.100 -0.009 0.000 0.689 200 G HN -0.400 7.690 8.290 -0.009 0.195 0.522 201 L N -2.030 119.186 121.223 -0.010 0.000 2.600 201 L HA 0.098 nan 4.340 nan 0.000 0.221 201 L C -0.700 176.164 176.870 -0.010 0.000 1.197 201 L CA 0.035 54.868 54.840 -0.011 0.000 0.838 201 L CB 0.939 42.992 42.059 -0.011 0.000 1.474 201 L HN -0.611 7.580 8.230 -0.010 0.033 0.514 202 I N -1.016 119.547 120.570 -0.011 0.000 2.894 202 I HA 0.146 nan 4.170 nan 0.000 0.302 202 I C -1.392 174.720 176.117 -0.008 0.000 1.188 202 I CA -0.814 60.480 61.300 -0.010 0.000 1.014 202 I CB 2.383 40.377 38.000 -0.011 0.000 1.242 202 I HN 0.011 8.214 8.210 -0.012 0.000 0.430 203 L N 0.000 121.220 121.223 -0.006 0.000 2.949 203 L HA 0.000 nan 4.340 nan 0.000 0.249 203 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 203 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 203 L HN 0.000 8.227 8.230 -0.005 0.000 0.502