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 2w8f_1_J DATA FIRST_RESID 1 DATA SEQUENCE QANLMRLKSD LFNRSPMYPG PTKDDPLTVT LGFTLQDIVK VDSSTNEVDL DATA SEQUENCE VYYEQQRWKL NSLMWDPNEY GNITDFRTSA ADIWTPDITA YSSTRPVQVL DATA SEQUENCE SPQIAVVTHD GSVMFIPAQR LSFMcDPTGV DSEEGVTcAV KFGSWVYSGF DATA SEQUENCE EIDLKTDTDQ VDLSSYYASS KYEILSATQT RQVQHYSCCP EPYIDVNLVV DATA SEQUENCE KFRER 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.976 176.000 -0.040 0.000 1.003 1 Q CA 0.000 55.785 55.803 -0.030 0.000 1.022 1 Q CB 0.000 28.724 28.738 -0.023 0.000 1.108 2 A N 2.597 125.400 122.820 -0.028 0.000 1.894 2 A HA -0.296 4.024 4.320 0.000 0.000 0.220 2 A C 1.927 179.491 177.584 -0.033 0.000 1.237 2 A CA 2.426 54.447 52.037 -0.028 0.000 0.660 2 A CB -0.964 18.024 19.000 -0.019 0.000 0.835 2 A HN 0.522 nan 8.150 nan 0.000 0.461 3 N N -0.641 118.045 118.700 -0.024 0.000 2.142 3 N HA -0.108 4.632 4.740 0.000 0.000 0.186 3 N C 1.662 177.131 175.510 -0.069 0.000 1.023 3 N CA 1.515 54.563 53.050 -0.004 0.000 0.852 3 N CB -0.545 37.959 38.487 0.028 0.000 0.998 3 N HN 0.418 nan 8.380 nan 0.000 0.424 4 L N 1.430 122.576 121.223 -0.129 0.000 2.046 4 L HA -0.005 4.335 4.340 0.000 0.000 0.208 4 L C 2.231 178.917 176.870 -0.306 0.000 1.077 4 L CA 1.337 56.017 54.840 -0.267 0.000 0.747 4 L CB -0.604 41.335 42.059 -0.200 0.000 0.896 4 L HN 0.090 nan 8.230 nan 0.000 0.432 5 M N -1.089 118.402 119.600 -0.182 0.000 2.082 5 M HA -0.285 4.195 4.480 0.000 0.000 0.258 5 M C 2.506 178.707 176.300 -0.166 0.000 1.069 5 M CA 1.997 57.205 55.300 -0.154 0.000 1.102 5 M CB -0.447 32.102 32.600 -0.086 0.000 1.336 5 M HN 0.227 nan 8.290 nan 0.000 0.404 6 R N 0.332 120.760 120.500 -0.120 0.000 2.081 6 R HA -0.174 4.166 4.340 0.000 0.000 0.235 6 R C 2.159 178.366 176.300 -0.155 0.000 1.131 6 R CA 1.342 57.402 56.100 -0.067 0.000 0.960 6 R CB -0.338 29.980 30.300 0.031 0.000 0.856 6 R HN 0.255 nan 8.270 nan 0.000 0.436 7 L N 1.492 122.497 121.223 -0.363 0.000 2.017 7 L HA -0.173 4.167 4.340 0.000 0.000 0.208 7 L C 1.775 178.142 176.870 -0.839 0.000 1.073 7 L CA 1.915 56.213 54.840 -0.903 0.000 0.745 7 L CB -0.338 40.909 42.059 -1.353 0.000 0.894 7 L HN 0.023 nan 8.230 nan 0.000 0.432 8 K N -1.072 118.869 120.400 -0.764 0.000 2.057 8 K HA -0.153 4.167 4.320 0.000 0.000 0.207 8 K C 2.348 178.694 176.600 -0.424 0.000 1.049 8 K CA 1.467 57.325 56.287 -0.714 0.000 0.931 8 K CB -0.403 31.842 32.500 -0.425 0.000 0.714 8 K HN 0.373 nan 8.250 nan 0.000 0.440 9 S N 1.258 116.808 115.700 -0.250 0.000 2.359 9 S HA -0.193 4.277 4.470 0.000 0.000 0.224 9 S C 1.399 175.927 174.600 -0.120 0.000 1.035 9 S CA 1.842 59.972 58.200 -0.117 0.000 1.018 9 S CB -0.332 62.824 63.200 -0.073 0.000 0.876 9 S HN 0.209 nan 8.310 nan 0.000 0.448 10 D N 1.021 121.323 120.400 -0.163 0.000 2.149 10 D HA -0.049 4.591 4.640 0.000 0.000 0.198 10 D C 1.867 178.078 176.300 -0.148 0.000 0.990 10 D CA 0.914 54.850 54.000 -0.107 0.000 0.839 10 D CB -0.322 40.452 40.800 -0.044 0.000 0.948 10 D HN 0.401 nan 8.370 nan 0.000 0.460 11 L N -1.063 119.950 121.223 -0.349 0.000 2.162 11 L HA -0.028 4.313 4.340 0.000 0.000 0.205 11 L C 1.530 178.314 176.870 -0.144 0.000 1.086 11 L CA 0.632 55.238 54.840 -0.389 0.000 0.778 11 L CB -0.013 41.551 42.059 -0.824 0.000 0.928 11 L HN -0.033 nan 8.230 nan 0.000 0.446 12 F N -1.343 118.604 119.950 -0.004 0.000 2.712 12 F HA 0.159 4.686 4.527 0.000 0.000 0.297 12 F C 1.857 177.669 175.800 0.021 0.000 1.114 12 F CA -0.132 57.882 58.000 0.023 0.000 1.305 12 F CB -0.307 38.700 39.000 0.013 0.000 1.086 12 F HN -0.003 nan 8.300 nan 0.000 0.599 13 N N -0.146 118.655 118.700 0.167 0.000 2.545 13 N HA 0.080 4.820 4.740 0.000 0.000 0.190 13 N C 1.736 177.291 175.510 0.074 0.000 1.043 13 N CA 0.440 53.553 53.050 0.104 0.000 0.879 13 N CB -0.036 38.490 38.487 0.066 0.000 1.210 13 N HN 0.098 nan 8.380 nan 0.000 0.437 14 R N 0.360 120.893 120.500 0.056 0.000 2.189 14 R HA 0.213 4.553 4.340 0.000 0.000 0.218 14 R C 0.017 176.354 176.300 0.062 0.000 1.074 14 R CA 0.521 56.649 56.100 0.047 0.000 0.991 14 R CB 0.089 30.408 30.300 0.031 0.000 0.883 14 R HN 0.004 nan 8.270 nan 0.000 0.457 15 S N 1.208 116.959 115.700 0.085 0.000 2.501 15 S HA 0.407 4.877 4.470 0.000 0.000 0.301 15 S C -2.318 172.354 174.600 0.120 0.000 1.096 15 S CA -1.379 56.882 58.200 0.101 0.000 1.063 15 S CB 2.051 65.321 63.200 0.117 0.000 1.042 15 S HN -0.070 nan 8.310 nan 0.000 0.494 16 P HA 0.138 nan 4.420 nan 0.000 0.271 16 P C -0.129 177.257 177.300 0.144 0.000 1.233 16 P CA -0.444 62.719 63.100 0.105 0.000 0.789 16 P CB 0.395 32.143 31.700 0.080 0.000 0.951 17 M N 1.462 121.147 119.600 0.142 0.000 2.232 17 M HA 0.072 4.553 4.480 0.000 0.000 0.321 17 M C -0.165 176.260 176.300 0.207 0.000 1.101 17 M CA -0.302 55.114 55.300 0.193 0.000 1.181 17 M CB 0.135 32.840 32.600 0.174 0.000 1.432 17 M HN 0.307 nan 8.290 nan 0.000 0.457 18 Y N 5.638 126.012 120.300 0.123 0.000 2.544 18 Y HA 0.178 4.728 4.550 0.000 0.000 0.330 18 Y C -1.793 174.103 175.900 -0.007 0.000 1.136 18 Y CA -1.585 56.532 58.100 0.029 0.000 1.417 18 Y CB 0.343 38.805 38.460 0.002 0.000 1.229 18 Y HN 0.426 nan 8.280 nan 0.000 0.532 19 P HA 0.245 nan 4.420 nan 0.000 0.257 19 P C -0.052 176.918 177.300 -0.551 0.000 1.281 19 P CA 0.926 63.809 63.100 -0.362 0.000 0.826 19 P CB 0.039 31.606 31.700 -0.221 0.000 1.237 20 G N 1.405 109.349 108.800 -1.426 0.000 2.662 20 G HA2 -0.074 3.886 3.960 0.000 0.000 0.686 20 G HA3 -0.074 3.886 3.960 0.000 0.000 0.686 20 G C -3.226 171.144 174.900 -0.882 0.000 1.271 20 G CA -0.890 43.514 45.100 -1.161 0.000 0.816 20 G HN 0.036 nan 8.290 nan 0.000 0.608 21 P HA 0.472 nan 4.420 nan 0.000 0.274 21 P C 0.371 177.621 177.300 -0.084 0.000 1.237 21 P CA 0.376 63.311 63.100 -0.275 0.000 0.793 21 P CB 1.208 32.739 31.700 -0.281 0.000 0.977 22 T N -2.883 111.653 114.554 -0.030 0.000 2.910 22 T HA 0.359 4.709 4.350 0.000 0.000 0.287 22 T C 1.257 175.980 174.700 0.037 0.000 1.050 22 T CA -0.824 61.295 62.100 0.032 0.000 1.011 22 T CB 1.516 70.386 68.868 0.005 0.000 1.195 22 T HN 0.426 nan 8.240 nan 0.000 0.540 23 K N 0.121 120.548 120.400 0.045 0.000 2.097 23 K HA -0.108 4.212 4.320 0.000 0.000 0.206 23 K C 0.829 177.403 176.600 -0.044 0.000 1.049 23 K CA 1.478 57.772 56.287 0.011 0.000 0.933 23 K CB -0.386 32.095 32.500 -0.032 0.000 0.717 23 K HN 0.419 nan 8.250 nan 0.000 0.442 24 D N 0.876 121.253 120.400 -0.038 0.000 2.378 24 D HA -0.032 4.608 4.640 0.000 0.000 0.227 24 D C -0.256 176.029 176.300 -0.023 0.000 1.012 24 D CA 0.850 54.825 54.000 -0.041 0.000 0.905 24 D CB 0.169 40.950 40.800 -0.033 0.000 0.895 24 D HN 0.214 nan 8.370 nan 0.000 0.532 25 D N -0.242 120.151 120.400 -0.012 0.000 3.285 25 D HA 0.125 4.765 4.640 0.000 0.000 0.273 25 D C -2.603 173.697 176.300 -0.001 0.000 1.295 25 D CA -1.164 52.834 54.000 -0.003 0.000 0.762 25 D CB 1.492 42.292 40.800 0.000 0.000 1.379 25 D HN -0.012 nan 8.370 nan 0.000 0.612 26 P HA 0.433 nan 4.420 nan 0.000 0.279 26 P C -0.592 176.705 177.300 -0.005 0.000 1.276 26 P CA -0.720 62.384 63.100 0.006 0.000 0.801 26 P CB 1.726 33.448 31.700 0.037 0.000 1.127 27 L N -0.805 120.409 121.223 -0.015 0.000 2.422 27 L HA 0.440 4.780 4.340 0.000 0.000 0.264 27 L C -0.720 176.168 176.870 0.029 0.000 0.984 27 L CA -0.260 54.576 54.840 -0.007 0.000 0.819 27 L CB 2.235 44.254 42.059 -0.067 0.000 1.330 27 L HN 0.254 nan 8.230 nan 0.000 0.410 28 T N 3.088 117.678 114.554 0.061 0.000 2.767 28 T HA 0.491 4.841 4.350 0.000 0.000 0.284 28 T C -0.525 174.255 174.700 0.134 0.000 0.973 28 T CA -0.300 61.847 62.100 0.078 0.000 0.996 28 T CB 1.365 70.270 68.868 0.063 0.000 0.927 28 T HN 0.227 nan 8.240 nan 0.000 0.456 29 V N 4.107 124.098 119.914 0.128 0.000 2.417 29 V HA 0.429 4.549 4.120 0.000 0.000 0.291 29 V C 0.366 176.534 176.094 0.124 0.000 1.024 29 V CA -0.729 61.677 62.300 0.177 0.000 0.861 29 V CB 1.845 33.750 31.823 0.136 0.000 0.985 29 V HN 0.931 nan 8.190 nan 0.000 0.436 30 T N 6.364 120.996 114.554 0.130 0.000 2.767 30 T HA 0.636 4.986 4.350 0.000 0.000 0.284 30 T C -0.619 174.092 174.700 0.019 0.000 0.973 30 T CA -0.267 61.869 62.100 0.060 0.000 0.996 30 T CB 1.211 70.105 68.868 0.042 0.000 0.927 30 T HN 0.281 nan 8.240 nan 0.000 0.456 31 L N 2.870 124.069 121.223 -0.040 0.000 2.346 31 L HA 0.825 5.165 4.340 0.000 0.000 0.276 31 L C 0.165 176.903 176.870 -0.220 0.000 1.006 31 L CA 0.042 54.782 54.840 -0.167 0.000 0.817 31 L CB 1.743 43.708 42.059 -0.156 0.000 1.272 31 L HN 0.842 nan 8.230 nan 0.000 0.421 32 G N 2.682 111.249 108.800 -0.387 0.000 2.719 32 G HA2 0.584 4.544 3.960 0.000 0.000 0.298 32 G HA3 0.584 4.544 3.960 0.000 0.000 0.298 32 G C -1.831 172.776 174.900 -0.489 0.000 1.411 32 G CA -0.345 44.581 45.100 -0.290 0.000 0.991 32 G HN 0.222 nan 8.290 nan 0.000 0.509 33 F N 0.576 120.454 119.950 -0.120 0.000 2.469 33 F HA 0.587 5.114 4.527 0.000 0.000 0.332 33 F C 0.602 176.369 175.800 -0.054 0.000 1.103 33 F CA -0.579 57.342 58.000 -0.131 0.000 0.979 33 F CB 2.956 41.791 39.000 -0.274 0.000 1.137 33 F HN 0.223 nan 8.300 nan 0.000 0.463 34 T N 4.625 119.274 114.554 0.159 0.000 2.821 34 T HA 0.351 4.701 4.350 0.000 0.000 0.307 34 T C -0.872 173.837 174.700 0.014 0.000 1.034 34 T CA -0.400 61.733 62.100 0.056 0.000 0.953 34 T CB 0.633 69.510 68.868 0.015 0.000 0.968 34 T HN 0.328 nan 8.240 nan 0.000 0.462 35 L N 4.045 125.306 121.223 0.063 0.000 2.281 35 L HA 0.389 4.729 4.340 0.000 0.000 0.285 35 L C 1.170 178.128 176.870 0.145 0.000 1.074 35 L CA 0.325 55.239 54.840 0.124 0.000 0.817 35 L CB 1.061 43.189 42.059 0.116 0.000 1.168 35 L HN 0.675 nan 8.230 nan 0.000 0.434 36 Q N 2.070 121.881 119.800 0.019 0.000 2.304 36 Q HA 0.138 4.478 4.340 0.000 0.000 0.204 36 Q C -0.571 175.275 176.000 -0.257 0.000 0.936 36 Q CA 0.499 56.220 55.803 -0.137 0.000 0.878 36 Q CB 0.621 29.186 28.738 -0.288 0.000 0.983 36 Q HN 0.790 nan 8.270 nan 0.000 0.516 37 D N -1.030 119.294 120.400 -0.126 0.000 2.769 37 D HA 0.266 4.906 4.640 0.000 0.000 0.219 37 D C -1.573 174.778 176.300 0.084 0.000 1.245 37 D CA -0.429 53.449 54.000 -0.204 0.000 0.801 37 D CB 1.429 42.140 40.800 -0.149 0.000 1.598 37 D HN 0.112 nan 8.370 nan 0.000 0.485 38 I N 3.908 124.593 120.570 0.192 0.000 2.297 38 I HA 0.161 4.331 4.170 0.000 0.000 0.291 38 I C 1.250 177.476 176.117 0.181 0.000 1.033 38 I CA -0.513 60.846 61.300 0.099 0.000 1.253 38 I CB 1.537 39.459 38.000 -0.131 0.000 1.396 38 I HN 0.287 nan 8.210 nan 0.000 0.476 39 V N 5.432 125.417 119.914 0.119 0.000 2.500 39 V HA 0.052 4.173 4.120 0.000 0.000 0.243 39 V C 0.831 177.042 176.094 0.196 0.000 1.039 39 V CA 1.215 63.598 62.300 0.138 0.000 1.053 39 V CB -0.246 31.619 31.823 0.070 0.000 0.695 39 V HN 0.661 nan 8.190 nan 0.000 0.463 40 K N -0.579 119.907 120.400 0.143 0.000 2.532 40 K HA 0.634 4.954 4.320 0.000 0.000 0.265 40 K C -2.217 174.413 176.600 0.049 0.000 0.948 40 K CA -0.418 55.952 56.287 0.138 0.000 0.842 40 K CB 3.022 35.566 32.500 0.075 0.000 1.392 40 K HN -0.084 nan 8.250 nan 0.000 0.436 41 V N 2.580 122.539 119.914 0.075 0.000 2.610 41 V HA 0.176 4.296 4.120 0.000 0.000 0.298 41 V C -1.498 174.616 176.094 0.034 0.000 1.067 41 V CA -0.795 61.504 62.300 -0.003 0.000 0.894 41 V CB 1.755 33.555 31.823 -0.039 0.000 1.015 41 V HN 0.744 nan 8.190 nan 0.000 0.432 42 D N 3.092 123.487 120.400 -0.008 0.000 2.473 42 D HA 0.199 4.840 4.640 0.000 0.000 0.226 42 D C 1.251 177.543 176.300 -0.014 0.000 1.089 42 D CA 0.199 54.198 54.000 -0.001 0.000 0.883 42 D CB 1.794 42.588 40.800 -0.011 0.000 1.029 42 D HN 0.575 nan 8.370 nan 0.000 0.517 43 S N 1.493 117.194 115.700 0.002 0.000 2.515 43 S HA -0.136 4.334 4.470 0.000 0.000 0.231 43 S C 1.614 176.208 174.600 -0.010 0.000 0.987 43 S CA 0.987 59.184 58.200 -0.006 0.000 0.936 43 S CB -0.071 63.134 63.200 0.008 0.000 0.766 43 S HN 0.301 nan 8.310 nan 0.000 0.528 44 S N 0.764 116.460 115.700 -0.006 0.000 2.548 44 S HA 0.066 4.536 4.470 0.000 0.000 0.215 44 S C 1.425 176.017 174.600 -0.013 0.000 0.976 44 S CA 0.537 58.733 58.200 -0.007 0.000 0.908 44 S CB -0.329 62.870 63.200 -0.002 0.000 0.781 44 S HN 0.726 nan 8.310 nan 0.000 0.519 45 T N -2.285 112.257 114.554 -0.020 0.000 3.058 45 T HA 0.304 4.654 4.350 0.000 0.000 0.278 45 T C 0.176 174.852 174.700 -0.041 0.000 0.974 45 T CA -0.196 61.888 62.100 -0.026 0.000 0.893 45 T CB -0.426 68.428 68.868 -0.023 0.000 1.138 45 T HN 0.204 nan 8.240 nan 0.000 0.529 46 N N 2.126 120.796 118.700 -0.050 0.000 2.721 46 N HA -0.137 4.603 4.740 0.000 0.000 0.249 46 N C -0.635 174.802 175.510 -0.122 0.000 1.072 46 N CA 0.930 53.935 53.050 -0.075 0.000 0.710 46 N CB -1.160 37.291 38.487 -0.061 0.000 0.993 46 N HN 0.762 nan 8.380 nan 0.000 0.547 47 E N -0.675 119.451 120.200 -0.122 0.000 2.222 47 E HA 0.668 5.018 4.350 0.000 0.000 0.272 47 E C -0.250 176.209 176.600 -0.235 0.000 0.982 47 E CA -0.827 55.465 56.400 -0.180 0.000 0.842 47 E CB 2.012 31.652 29.700 -0.099 0.000 1.144 47 E HN -0.073 nan 8.360 nan 0.000 0.397 48 V N 1.882 121.562 119.914 -0.391 0.000 2.841 48 V HA 0.220 4.340 4.120 0.000 0.000 0.310 48 V C -1.370 174.637 176.094 -0.145 0.000 1.090 48 V CA -0.939 61.162 62.300 -0.332 0.000 0.930 48 V CB 2.353 33.876 31.823 -0.501 0.000 1.014 48 V HN 0.621 nan 8.190 nan 0.000 0.425 49 D N 4.035 124.429 120.400 -0.009 0.000 2.344 49 D HA 0.617 5.257 4.640 0.000 0.000 0.239 49 D C -0.590 175.795 176.300 0.142 0.000 1.064 49 D CA -0.060 54.003 54.000 0.104 0.000 0.829 49 D CB 1.716 42.553 40.800 0.063 0.000 1.129 49 D HN 0.282 nan 8.370 nan 0.000 0.506 50 L N 1.257 122.627 121.223 0.245 0.000 2.331 50 L HA 0.600 4.940 4.340 0.000 0.000 0.275 50 L C -0.301 176.667 176.870 0.164 0.000 1.022 50 L CA -1.253 53.725 54.840 0.230 0.000 0.812 50 L CB 1.822 44.081 42.059 0.332 0.000 1.257 50 L HN -0.017 nan 8.230 nan 0.000 0.435 51 V N 2.836 122.808 119.914 0.097 0.000 2.384 51 V HA 0.471 4.591 4.120 0.000 0.000 0.287 51 V C -0.820 175.290 176.094 0.026 0.000 1.020 51 V CA -0.500 61.780 62.300 -0.033 0.000 0.850 51 V CB 1.021 32.806 31.823 -0.062 0.000 0.987 51 V HN 0.665 nan 8.190 nan 0.000 0.436 52 Y N 3.359 123.664 120.300 0.008 0.000 2.625 52 Y HA 0.809 5.359 4.550 0.000 0.000 0.338 52 Y C -1.710 174.244 175.900 0.090 0.000 1.123 52 Y CA -1.874 56.209 58.100 -0.027 0.000 1.046 52 Y CB 1.195 39.697 38.460 0.071 0.000 1.299 52 Y HN 0.406 nan 8.280 nan 0.000 0.464 53 Y N 0.729 121.158 120.300 0.216 0.000 2.342 53 Y HA 0.470 5.020 4.550 0.000 0.000 0.334 53 Y C -0.105 175.868 175.900 0.121 0.000 1.067 53 Y CA -1.990 56.155 58.100 0.075 0.000 1.128 53 Y CB 1.683 40.140 38.460 -0.005 0.000 1.200 53 Y HN 0.737 nan 8.280 nan 0.000 0.464 54 E N 2.998 123.278 120.200 0.132 0.000 2.149 54 E HA 0.176 4.526 4.350 0.000 0.000 0.255 54 E C -1.044 175.393 176.600 -0.273 0.000 0.888 54 E CA -0.615 55.651 56.400 -0.223 0.000 0.742 54 E CB 0.800 30.413 29.700 -0.146 0.000 1.164 54 E HN 0.735 nan 8.360 nan 0.000 0.422 55 Q N 3.672 123.299 119.800 -0.288 0.000 2.296 55 Q HA 0.110 4.450 4.340 0.000 0.000 0.262 55 Q C -0.916 174.994 176.000 -0.150 0.000 0.981 55 Q CA 0.073 55.767 55.803 -0.181 0.000 0.905 55 Q CB 0.860 29.525 28.738 -0.122 0.000 1.186 55 Q HN 0.544 nan 8.270 nan 0.000 0.399 56 Q N 3.769 123.562 119.800 -0.011 0.000 2.330 56 Q HA 0.511 4.851 4.340 0.000 0.000 0.269 56 Q C -1.119 175.037 176.000 0.260 0.000 1.022 56 Q CA -0.554 55.357 55.803 0.180 0.000 0.796 56 Q CB 2.359 31.321 28.738 0.373 0.000 1.271 56 Q HN 0.469 nan 8.270 nan 0.000 0.450 57 R N 2.116 122.776 120.500 0.265 0.000 2.628 57 R HA 0.622 4.962 4.340 0.000 0.000 0.288 57 R C -1.448 175.064 176.300 0.353 0.000 0.980 57 R CA -0.584 55.601 56.100 0.141 0.000 0.891 57 R CB 1.726 32.034 30.300 0.012 0.000 1.188 57 R HN 0.733 nan 8.270 nan 0.000 0.450 58 W N 0.958 122.275 121.300 0.029 0.000 2.923 58 W HA 0.583 5.243 4.660 0.000 0.000 0.373 58 W C -1.849 174.658 176.519 -0.020 0.000 1.205 58 W CA -1.042 56.318 57.345 0.025 0.000 1.180 58 W CB 1.105 30.623 29.460 0.098 0.000 1.477 58 W HN 0.286 nan 8.180 nan 0.000 0.581 59 K N 1.702 122.176 120.400 0.123 0.000 2.535 59 K HA 0.622 4.942 4.320 0.000 0.000 0.250 59 K C -1.916 174.670 176.600 -0.023 0.000 0.948 59 K CA -0.593 55.661 56.287 -0.054 0.000 0.796 59 K CB 1.556 34.017 32.500 -0.065 0.000 1.216 59 K HN 0.695 nan 8.250 nan 0.000 0.432 60 L N 3.952 125.121 121.223 -0.091 0.000 2.362 60 L HA 0.355 4.695 4.340 0.000 0.000 0.275 60 L C 0.793 177.601 176.870 -0.104 0.000 0.998 60 L CA -1.066 53.681 54.840 -0.155 0.000 0.820 60 L CB 1.697 43.602 42.059 -0.257 0.000 1.270 60 L HN 0.683 nan 8.230 nan 0.000 0.415 61 N N 0.749 119.397 118.700 -0.086 0.000 2.104 61 N HA -0.173 4.567 4.740 0.000 0.000 0.190 61 N C 1.730 177.239 175.510 -0.002 0.000 1.024 61 N CA 1.757 54.784 53.050 -0.038 0.000 0.853 61 N CB -0.124 38.351 38.487 -0.019 0.000 1.008 61 N HN 0.723 nan 8.380 nan 0.000 0.424 62 S N -0.207 115.494 115.700 0.002 0.000 2.547 62 S HA 0.023 4.493 4.470 0.000 0.000 0.235 62 S C 1.440 176.096 174.600 0.093 0.000 0.980 62 S CA 0.446 58.681 58.200 0.058 0.000 0.941 62 S CB -0.282 62.972 63.200 0.090 0.000 0.763 62 S HN 0.261 nan 8.310 nan 0.000 0.532 63 L N 0.187 121.459 121.223 0.081 0.000 2.818 63 L HA 0.434 4.774 4.340 0.000 0.000 0.243 63 L C 0.349 177.350 176.870 0.218 0.000 1.185 63 L CA -0.168 54.770 54.840 0.164 0.000 0.988 63 L CB -0.090 42.057 42.059 0.146 0.000 1.292 63 L HN 0.272 nan 8.230 nan 0.000 0.519 64 M N 0.201 119.880 119.600 0.132 0.000 2.288 64 M HA 0.338 4.818 4.480 0.000 0.000 0.334 64 M C -0.916 175.554 176.300 0.283 0.000 1.150 64 M CA -0.166 55.174 55.300 0.066 0.000 1.118 64 M CB 1.273 33.864 32.600 -0.016 0.000 1.501 64 M HN 0.130 nan 8.290 nan 0.000 0.462 65 W N 0.505 121.848 121.300 0.070 0.000 3.248 65 W HA 0.469 5.129 4.660 0.000 0.000 0.311 65 W C -1.901 174.724 176.519 0.178 0.000 1.258 65 W CA -0.983 56.433 57.345 0.119 0.000 1.191 65 W CB 0.403 29.879 29.460 0.026 0.000 1.389 65 W HN 0.399 nan 8.180 nan 0.000 0.561 66 D N 2.988 123.610 120.400 0.369 0.000 2.339 66 D HA 0.304 4.944 4.640 0.000 0.000 0.241 66 D C -1.419 175.102 176.300 0.369 0.000 1.183 66 D CA -2.361 51.770 54.000 0.218 0.000 0.859 66 D CB 1.865 42.756 40.800 0.152 0.000 1.067 66 D HN 0.083 nan 8.370 nan 0.000 0.484 67 P HA -0.135 nan 4.420 nan 0.000 0.217 67 P C 1.054 178.475 177.300 0.203 0.000 1.148 67 P CA 0.743 64.008 63.100 0.275 0.000 0.828 67 P CB 0.305 31.983 31.700 -0.038 0.000 0.783 68 N N -0.285 118.472 118.700 0.094 0.000 2.192 68 N HA -0.176 4.565 4.740 0.000 0.000 0.188 68 N C 1.405 176.921 175.510 0.009 0.000 1.013 68 N CA 1.155 54.229 53.050 0.040 0.000 0.863 68 N CB -0.427 38.067 38.487 0.011 0.000 0.990 68 N HN 0.368 nan 8.380 nan 0.000 0.430 69 E N -1.138 119.065 120.200 0.006 0.000 2.489 69 E HA -0.018 4.332 4.350 0.000 0.000 0.193 69 E C -0.335 175.947 176.600 -0.530 0.000 1.057 69 E CA 0.184 56.433 56.400 -0.253 0.000 0.866 69 E CB 0.255 29.762 29.700 -0.321 0.000 0.916 69 E HN 0.407 nan 8.360 nan 0.000 0.500 70 Y N -0.602 119.725 120.300 0.044 0.000 2.624 70 Y HA 0.276 4.826 4.550 0.000 0.000 0.302 70 Y C 0.628 176.530 175.900 0.004 0.000 0.939 70 Y CA -0.496 57.595 58.100 -0.015 0.000 1.116 70 Y CB 1.193 39.594 38.460 -0.099 0.000 1.173 70 Y HN -0.015 nan 8.280 nan 0.000 0.631 71 G N 1.680 110.527 108.800 0.079 0.000 2.366 71 G HA2 -0.380 3.580 3.960 0.000 0.000 0.299 71 G HA3 -0.380 3.580 3.960 0.000 0.000 0.299 71 G C 0.374 175.321 174.900 0.078 0.000 1.020 71 G CA 0.674 45.808 45.100 0.056 0.000 1.026 71 G HN 0.683 nan 8.290 nan 0.000 0.512 72 N N -2.108 116.648 118.700 0.093 0.000 2.708 72 N HA -0.194 4.546 4.740 0.000 0.000 0.249 72 N C 0.580 176.162 175.510 0.121 0.000 1.097 72 N CA 1.556 54.655 53.050 0.082 0.000 0.710 72 N CB -1.057 37.452 38.487 0.037 0.000 1.032 72 N HN 0.769 nan 8.380 nan 0.000 0.551 73 I N 1.132 121.826 120.570 0.207 0.000 2.452 73 I HA -0.016 4.154 4.170 0.000 0.000 0.287 73 I C 1.953 178.324 176.117 0.425 0.000 1.079 73 I CA 0.246 61.703 61.300 0.262 0.000 1.387 73 I CB 0.893 39.013 38.000 0.201 0.000 1.404 73 I HN 0.173 nan 8.210 nan 0.000 0.522 74 T N 0.877 115.605 114.554 0.291 0.000 3.044 74 T HA 0.136 4.486 4.350 0.000 0.000 0.255 74 T C 0.038 174.986 174.700 0.414 0.000 1.073 74 T CA 0.216 62.454 62.100 0.230 0.000 1.125 74 T CB -0.141 68.783 68.868 0.093 0.000 0.908 74 T HN 0.715 nan 8.240 nan 0.000 0.480 75 D N 0.144 120.820 120.400 0.460 0.000 2.648 75 D HA 0.537 5.177 4.640 0.000 0.000 0.244 75 D C -0.930 175.605 176.300 0.391 0.000 1.244 75 D CA -1.123 53.132 54.000 0.426 0.000 0.772 75 D CB 0.745 41.639 40.800 0.158 0.000 1.379 75 D HN 0.349 nan 8.370 nan 0.000 0.428 76 F N -2.105 117.950 119.950 0.176 0.000 2.715 76 F HA 0.851 5.378 4.527 0.000 0.000 0.318 76 F C -1.166 174.672 175.800 0.063 0.000 1.141 76 F CA -1.359 56.680 58.000 0.065 0.000 0.950 76 F CB 1.382 40.361 39.000 -0.034 0.000 1.374 76 F HN 0.201 nan 8.300 nan 0.000 0.477 77 R N 0.510 121.144 120.500 0.224 0.000 2.532 77 R HA 0.771 5.111 4.340 0.000 0.000 0.295 77 R C -0.990 175.468 176.300 0.264 0.000 0.968 77 R CA -0.629 55.540 56.100 0.114 0.000 0.916 77 R CB 1.861 32.216 30.300 0.092 0.000 1.124 77 R HN 0.915 nan 8.270 nan 0.000 0.463 78 T N -0.030 114.620 114.554 0.159 0.000 2.889 78 T HA 0.257 4.607 4.350 0.000 0.000 0.315 78 T C -0.998 173.737 174.700 0.057 0.000 1.291 78 T CA -0.578 61.639 62.100 0.195 0.000 1.028 78 T CB 1.240 70.358 68.868 0.415 0.000 1.235 78 T HN 0.514 nan 8.240 nan 0.000 0.491 79 S N 2.023 117.737 115.700 0.024 0.000 2.563 79 S HA 0.290 4.761 4.470 0.000 0.000 0.294 79 S C 1.719 176.261 174.600 -0.096 0.000 1.279 79 S CA 0.317 58.501 58.200 -0.026 0.000 1.069 79 S CB 0.181 63.360 63.200 -0.034 0.000 0.828 79 S HN 0.931 nan 8.310 nan 0.000 0.497 80 A N 4.876 127.616 122.820 -0.134 0.000 2.076 80 A HA 0.074 4.394 4.320 0.000 0.000 0.220 80 A C 2.299 179.754 177.584 -0.215 0.000 1.160 80 A CA 1.723 53.590 52.037 -0.284 0.000 0.653 80 A CB -1.130 17.562 19.000 -0.513 0.000 0.801 80 A HN 1.301 nan 8.150 nan 0.000 0.455 81 A N -0.378 122.356 122.820 -0.144 0.000 2.119 81 A HA -0.060 4.260 4.320 0.000 0.000 0.217 81 A C 1.486 178.980 177.584 -0.151 0.000 1.153 81 A CA 1.510 53.474 52.037 -0.121 0.000 0.692 81 A CB -0.341 18.610 19.000 -0.081 0.000 0.799 81 A HN 0.412 nan 8.150 nan 0.000 0.458 82 D N -0.286 119.979 120.400 -0.225 0.000 2.317 82 D HA 0.102 4.742 4.640 0.000 0.000 0.211 82 D C 0.788 176.829 176.300 -0.433 0.000 0.966 82 D CA 0.817 54.572 54.000 -0.408 0.000 0.876 82 D CB -0.009 40.418 40.800 -0.621 0.000 0.927 82 D HN 0.724 nan 8.370 nan 0.000 0.519 83 I N -4.606 115.840 120.570 -0.205 0.000 2.892 83 I HA 0.454 4.624 4.170 0.000 0.000 0.306 83 I C -0.515 175.686 176.117 0.140 0.000 1.078 83 I CA -1.558 59.749 61.300 0.013 0.000 1.032 83 I CB 1.648 39.716 38.000 0.113 0.000 1.229 83 I HN -0.227 nan 8.210 nan 0.000 0.435 84 W N 4.335 125.714 121.300 0.132 0.000 2.231 84 W HA 0.434 5.094 4.660 0.000 0.000 0.341 84 W C -0.229 176.337 176.519 0.080 0.000 1.298 84 W CA 0.987 58.414 57.345 0.136 0.000 1.266 84 W CB 0.751 30.397 29.460 0.311 0.000 1.172 84 W HN 0.796 nan 8.180 nan 0.000 0.568 85 T N 4.461 118.442 114.554 -0.955 0.000 2.903 85 T HA 0.565 4.915 4.350 0.000 0.000 0.299 85 T C -2.694 170.880 174.700 -1.876 0.000 1.093 85 T CA -2.134 59.298 62.100 -1.113 0.000 1.002 85 T CB 1.778 70.317 68.868 -0.548 0.000 1.127 85 T HN 0.321 nan 8.240 nan 0.000 0.488 86 P HA 0.261 nan 4.420 nan 0.000 0.278 86 P C -0.425 176.648 177.300 -0.377 0.000 1.238 86 P CA -0.259 62.273 63.100 -0.947 0.000 0.794 86 P CB 0.595 31.985 31.700 -0.517 0.000 0.955 87 D N 2.492 122.837 120.400 -0.091 0.000 3.085 87 D HA 0.058 4.698 4.640 0.000 0.000 0.243 87 D C 0.237 176.642 176.300 0.176 0.000 1.232 87 D CA -0.269 53.772 54.000 0.067 0.000 0.913 87 D CB -0.575 40.340 40.800 0.192 0.000 1.108 87 D HN 0.078 nan 8.370 nan 0.000 0.468 88 I N 1.187 121.834 120.570 0.129 0.000 2.556 88 I HA 0.137 4.308 4.170 0.000 0.000 0.284 88 I C 0.564 176.838 176.117 0.263 0.000 1.114 88 I CA 0.220 61.644 61.300 0.206 0.000 1.418 88 I CB 0.339 38.428 38.000 0.147 0.000 1.394 88 I HN 0.028 nan 8.210 nan 0.000 0.552 89 T N 4.552 119.307 114.554 0.335 0.000 2.933 89 T HA 0.589 4.939 4.350 0.000 0.000 0.305 89 T C -0.127 174.699 174.700 0.211 0.000 1.092 89 T CA -0.652 61.629 62.100 0.301 0.000 1.008 89 T CB 1.999 71.056 68.868 0.315 0.000 1.102 89 T HN 0.682 nan 8.240 nan 0.000 0.469 90 A N 1.476 124.330 122.820 0.056 0.000 2.454 90 A HA 0.418 4.738 4.320 0.000 0.000 0.260 90 A C 0.273 177.870 177.584 0.023 0.000 1.106 90 A CA -0.081 51.726 52.037 -0.383 0.000 0.780 90 A CB -0.169 18.604 19.000 -0.378 0.000 1.044 90 A HN 0.882 nan 8.150 nan 0.000 0.498 91 Y N 1.495 121.714 120.300 -0.134 0.000 2.544 91 Y HA 0.021 4.571 4.550 0.000 0.000 0.286 91 Y C 1.614 177.544 175.900 0.050 0.000 1.141 91 Y CA 0.764 58.907 58.100 0.072 0.000 1.299 91 Y CB -0.081 38.413 38.460 0.056 0.000 1.030 91 Y HN 0.718 nan 8.280 nan 0.000 0.543 92 S N -1.637 114.138 115.700 0.125 0.000 2.901 92 S HA 0.219 4.689 4.470 0.000 0.000 0.248 92 S C 0.159 174.832 174.600 0.122 0.000 1.021 92 S CA -0.575 57.696 58.200 0.117 0.000 1.090 92 S CB -0.470 62.802 63.200 0.120 0.000 1.039 92 S HN 0.137 nan 8.310 nan 0.000 0.514 93 S N 1.334 117.088 115.700 0.090 0.000 2.593 93 S HA 0.426 4.896 4.470 0.000 0.000 0.269 93 S C 0.974 175.621 174.600 0.077 0.000 1.334 93 S CA 0.281 58.546 58.200 0.108 0.000 1.015 93 S CB 0.921 64.163 63.200 0.071 0.000 0.912 93 S HN 0.604 nan 8.310 nan 0.000 0.541 94 T N -1.653 112.944 114.554 0.072 0.000 3.040 94 T HA 0.395 4.745 4.350 0.000 0.000 0.266 94 T C 0.353 175.068 174.700 0.025 0.000 1.005 94 T CA -0.552 61.570 62.100 0.036 0.000 0.906 94 T CB -0.029 68.851 68.868 0.019 0.000 1.082 94 T HN 0.514 nan 8.240 nan 0.000 0.531 95 R N 1.296 121.816 120.500 0.034 0.000 2.774 95 R HA 0.551 4.892 4.340 0.000 0.000 0.272 95 R C -3.252 173.059 176.300 0.019 0.000 1.000 95 R CA -2.145 53.968 56.100 0.022 0.000 0.906 95 R CB 0.691 31.007 30.300 0.026 0.000 1.227 95 R HN 0.059 nan 8.270 nan 0.000 0.468 96 P HA 0.062 nan 4.420 nan 0.000 0.268 96 P C -0.179 177.132 177.300 0.018 0.000 1.204 96 P CA -0.303 62.797 63.100 -0.001 0.000 0.768 96 P CB 0.434 32.128 31.700 -0.011 0.000 0.842 97 V N 4.163 124.095 119.914 0.030 0.000 2.673 97 V HA -0.067 4.053 4.120 0.000 0.000 0.303 97 V C 0.785 176.889 176.094 0.017 0.000 1.046 97 V CA 0.536 62.863 62.300 0.046 0.000 1.126 97 V CB -0.185 31.686 31.823 0.079 0.000 0.934 97 V HN 0.510 nan 8.190 nan 0.000 0.487 98 Q N 3.161 122.962 119.800 0.002 0.000 2.278 98 Q HA 0.437 4.777 4.340 0.000 0.000 0.257 98 Q C -0.870 175.111 176.000 -0.033 0.000 0.928 98 Q CA -0.587 55.208 55.803 -0.013 0.000 0.932 98 Q CB 2.019 30.749 28.738 -0.014 0.000 1.221 98 Q HN 0.625 nan 8.270 nan 0.000 0.434 99 V N 5.088 124.988 119.914 -0.023 0.000 2.432 99 V HA 0.068 4.189 4.120 0.000 0.000 0.271 99 V C 0.929 177.000 176.094 -0.037 0.000 1.046 99 V CA 0.090 62.371 62.300 -0.032 0.000 0.945 99 V CB 0.743 32.562 31.823 -0.006 0.000 0.992 99 V HN 0.808 nan 8.190 nan 0.000 0.471 100 L N 3.637 124.827 121.223 -0.055 0.000 2.585 100 L HA 0.198 4.538 4.340 0.000 0.000 0.226 100 L C 0.895 177.737 176.870 -0.046 0.000 1.113 100 L CA 0.318 55.131 54.840 -0.046 0.000 0.876 100 L CB 0.233 42.266 42.059 -0.043 0.000 1.072 100 L HN 0.799 nan 8.230 nan 0.000 0.468 101 S N -1.636 114.030 115.700 -0.057 0.000 2.570 101 S HA 0.653 5.123 4.470 0.000 0.000 0.286 101 S C -2.755 171.827 174.600 -0.030 0.000 1.099 101 S CA -1.510 56.650 58.200 -0.067 0.000 0.913 101 S CB 1.652 64.774 63.200 -0.131 0.000 1.085 101 S HN -0.233 nan 8.310 nan 0.000 0.480 102 P HA 0.110 nan 4.420 nan 0.000 0.265 102 P C -0.733 176.609 177.300 0.070 0.000 1.187 102 P CA 0.072 63.183 63.100 0.018 0.000 0.766 102 P CB 0.218 31.924 31.700 0.010 0.000 0.820 103 Q N 2.775 122.642 119.800 0.112 0.000 2.835 103 Q HA 0.340 4.680 4.340 0.000 0.000 0.235 103 Q C -0.160 175.951 176.000 0.186 0.000 1.313 103 Q CA 0.222 56.170 55.803 0.241 0.000 1.053 103 Q CB -0.088 28.750 28.738 0.167 0.000 1.443 103 Q HN 0.474 nan 8.270 nan 0.000 0.576 104 I N 0.346 121.060 120.570 0.240 0.000 2.608 104 I HA 0.672 4.842 4.170 0.000 0.000 0.295 104 I C -0.404 175.830 176.117 0.195 0.000 1.049 104 I CA -1.077 60.303 61.300 0.132 0.000 1.063 104 I CB 2.162 40.209 38.000 0.078 0.000 1.248 104 I HN 0.255 nan 8.210 nan 0.000 0.424 105 A N 5.022 127.882 122.820 0.066 0.000 2.350 105 A HA 0.882 5.202 4.320 0.000 0.000 0.318 105 A C -1.029 176.521 177.584 -0.056 0.000 1.132 105 A CA -0.589 51.475 52.037 0.044 0.000 0.811 105 A CB 1.734 20.679 19.000 -0.091 0.000 1.313 105 A HN 0.400 nan 8.150 nan 0.000 0.454 106 V N 1.282 121.132 119.914 -0.106 0.000 2.417 106 V HA 0.473 4.593 4.120 0.000 0.000 0.291 106 V C -0.491 175.435 176.094 -0.280 0.000 1.024 106 V CA -0.435 61.760 62.300 -0.175 0.000 0.861 106 V CB 1.292 33.048 31.823 -0.111 0.000 0.985 106 V HN 0.618 nan 8.190 nan 0.000 0.436 107 V N 3.984 123.636 119.914 -0.436 0.000 2.459 107 V HA 0.565 4.685 4.120 0.000 0.000 0.295 107 V C 0.250 176.234 176.094 -0.184 0.000 1.029 107 V CA -0.279 61.776 62.300 -0.407 0.000 0.874 107 V CB 2.019 33.467 31.823 -0.625 0.000 0.985 107 V HN 0.928 nan 8.190 nan 0.000 0.438 108 T N 2.047 116.506 114.554 -0.159 0.000 2.918 108 T HA 0.318 4.668 4.350 0.000 0.000 0.286 108 T C 1.100 175.422 174.700 -0.630 0.000 1.026 108 T CA -0.095 61.880 62.100 -0.207 0.000 1.031 108 T CB 1.279 70.005 68.868 -0.236 0.000 1.046 108 T HN 0.995 nan 8.240 nan 0.000 0.479 109 H N 0.840 119.270 119.070 -1.066 0.000 2.457 109 H HA -0.104 4.452 4.556 0.000 0.000 0.297 109 H C 1.478 176.265 175.328 -0.902 0.000 1.092 109 H CA 1.947 56.889 56.048 -1.843 0.000 1.309 109 H CB -0.118 28.785 29.762 -1.432 0.000 1.382 109 H HN 0.558 nan 8.280 nan 0.000 0.535 110 D N -0.161 119.570 120.400 -1.114 0.000 2.363 110 D HA 0.030 4.670 4.640 0.000 0.000 0.226 110 D C 1.707 177.772 176.300 -0.390 0.000 1.020 110 D CA 0.756 54.350 54.000 -0.678 0.000 0.892 110 D CB -0.405 40.017 40.800 -0.630 0.000 0.900 110 D HN 0.719 nan 8.370 nan 0.000 0.531 111 G N -0.554 108.026 108.800 -0.367 0.000 2.176 111 G HA2 -0.246 3.714 3.960 0.000 0.000 0.232 111 G HA3 -0.246 3.714 3.960 0.000 0.000 0.232 111 G C 0.251 175.011 174.900 -0.234 0.000 0.986 111 G CA 0.112 45.085 45.100 -0.212 0.000 0.643 111 G HN 0.399 nan 8.290 nan 0.000 0.522 112 S N -0.141 115.385 115.700 -0.290 0.000 2.549 112 S HA 0.500 4.971 4.470 0.000 0.000 0.283 112 S C 0.414 174.779 174.600 -0.392 0.000 1.320 112 S CA 0.060 58.071 58.200 -0.315 0.000 1.058 112 S CB 1.961 64.996 63.200 -0.274 0.000 0.882 112 S HN 0.760 nan 8.310 nan 0.000 0.498 113 V N 4.716 124.260 119.914 -0.617 0.000 2.495 113 V HA 0.496 4.616 4.120 0.000 0.000 0.298 113 V C -0.231 175.435 176.094 -0.713 0.000 1.031 113 V CA -0.597 61.237 62.300 -0.776 0.000 0.871 113 V CB 1.716 32.765 31.823 -1.290 0.000 0.988 113 V HN 0.879 nan 8.190 nan 0.000 0.432 114 M N 5.382 124.731 119.600 -0.418 0.000 2.321 114 M HA 0.661 5.141 4.480 0.000 0.000 0.315 114 M C -2.174 174.107 176.300 -0.031 0.000 1.052 114 M CA -0.566 54.598 55.300 -0.227 0.000 0.936 114 M CB 1.714 34.227 32.600 -0.145 0.000 1.639 114 M HN 0.655 nan 8.290 nan 0.000 0.433 115 F N 6.642 126.520 119.950 -0.119 0.000 2.557 115 F HA 0.593 5.120 4.527 0.000 0.000 0.316 115 F C -1.622 174.173 175.800 -0.007 0.000 1.141 115 F CA -1.114 56.877 58.000 -0.016 0.000 0.922 115 F CB 1.282 40.371 39.000 0.148 0.000 1.194 115 F HN 0.497 nan 8.300 nan 0.000 0.443 116 I N 8.064 128.397 120.570 -0.395 0.000 2.862 116 I HA 0.239 4.409 4.170 0.000 0.000 0.285 116 I C -2.477 173.336 176.117 -0.506 0.000 1.339 116 I CA -1.561 59.504 61.300 -0.392 0.000 1.002 116 I CB 0.800 38.660 38.000 -0.233 0.000 1.618 116 I HN 0.300 nan 8.210 nan 0.000 0.593 117 P HA 0.238 nan 4.420 nan 0.000 0.276 117 P C -0.283 176.883 177.300 -0.225 0.000 1.230 117 P CA -0.051 62.764 63.100 -0.474 0.000 0.776 117 P CB 1.477 32.872 31.700 -0.509 0.000 0.888 118 A N 3.883 126.603 122.820 -0.166 0.000 2.309 118 A HA 0.477 4.798 4.320 0.000 0.000 0.298 118 A C -0.094 177.406 177.584 -0.139 0.000 1.165 118 A CA -0.302 51.713 52.037 -0.036 0.000 0.821 118 A CB 0.435 19.450 19.000 0.025 0.000 1.102 118 A HN 0.600 nan 8.150 nan 0.000 0.500 119 Q N 0.557 120.175 119.800 -0.303 0.000 2.379 119 Q HA 0.452 4.792 4.340 0.000 0.000 0.278 119 Q C -0.928 174.820 176.000 -0.421 0.000 1.068 119 Q CA -0.747 54.834 55.803 -0.371 0.000 0.816 119 Q CB 2.937 31.413 28.738 -0.437 0.000 1.387 119 Q HN 0.774 nan 8.270 nan 0.000 0.413 120 R N 1.853 122.233 120.500 -0.200 0.000 2.338 120 R HA 0.583 4.923 4.340 0.000 0.000 0.317 120 R C -1.649 174.647 176.300 -0.006 0.000 0.968 120 R CA -0.612 55.425 56.100 -0.104 0.000 0.849 120 R CB 0.858 31.133 30.300 -0.042 0.000 1.128 120 R HN 0.547 nan 8.270 nan 0.000 0.448 121 L N 2.635 123.924 121.223 0.111 0.000 2.381 121 L HA 0.437 4.777 4.340 0.000 0.000 0.274 121 L C -1.261 175.771 176.870 0.271 0.000 0.988 121 L CA -0.008 54.968 54.840 0.227 0.000 0.824 121 L CB 2.407 44.712 42.059 0.411 0.000 1.263 121 L HN 0.494 nan 8.230 nan 0.000 0.410 122 S N 5.326 121.151 115.700 0.208 0.000 2.457 122 S HA 0.739 5.209 4.470 0.000 0.000 0.289 122 S C -0.678 174.075 174.600 0.256 0.000 1.163 122 S CA -0.347 57.962 58.200 0.182 0.000 1.078 122 S CB 0.257 63.502 63.200 0.076 0.000 0.987 122 S HN 0.524 nan 8.310 nan 0.000 0.482 123 F N 0.494 120.454 119.950 0.016 0.000 2.675 123 F HA 0.741 5.269 4.527 0.000 0.000 0.324 123 F C -0.869 174.931 175.800 -0.000 0.000 1.106 123 F CA -1.662 56.337 58.000 -0.002 0.000 0.970 123 F CB 1.057 40.041 39.000 -0.025 0.000 1.385 123 F HN 0.251 nan 8.300 nan 0.000 0.489 124 M N 2.329 121.905 119.600 -0.039 0.000 2.233 124 M HA 0.512 4.992 4.480 0.000 0.000 0.355 124 M C -1.078 175.128 176.300 -0.156 0.000 1.191 124 M CA -0.580 54.644 55.300 -0.128 0.000 1.101 124 M CB 1.429 34.034 32.600 0.008 0.000 1.592 124 M HN 0.787 nan 8.290 nan 0.000 0.461 125 c N 3.078 121.563 118.600 -0.191 0.000 3.086 125 c HA 0.102 4.672 4.570 0.000 0.000 0.377 125 c C -1.518 172.489 174.090 -0.137 0.000 1.083 125 c CA -0.934 55.269 56.329 -0.211 0.000 1.337 125 c CB 0.062 42.269 42.510 -0.504 0.000 1.694 125 c HN 0.961 nan 8.230 nan 0.000 0.477 126 D N 6.958 127.313 120.400 -0.075 0.000 2.365 126 D HA 0.378 5.018 4.640 0.000 0.000 0.237 126 D C -0.824 175.432 176.300 -0.074 0.000 1.190 126 D CA -1.712 52.249 54.000 -0.065 0.000 0.867 126 D CB 1.482 42.255 40.800 -0.046 0.000 1.050 126 D HN 0.507 nan 8.370 nan 0.000 0.491 127 P HA 0.013 nan 4.420 nan 0.000 0.245 127 P C 0.230 177.472 177.300 -0.096 0.000 1.206 127 P CA -0.113 62.931 63.100 -0.094 0.000 0.781 127 P CB 0.135 31.807 31.700 -0.047 0.000 0.994 128 T N 1.250 115.764 114.554 -0.066 0.000 2.871 128 T HA 0.263 4.613 4.350 0.000 0.000 0.296 128 T C 0.885 175.540 174.700 -0.075 0.000 0.998 128 T CA 0.678 62.746 62.100 -0.053 0.000 1.162 128 T CB -0.050 68.795 68.868 -0.039 0.000 0.947 128 T HN 0.065 nan 8.240 nan 0.000 0.536 129 G N 2.396 111.151 108.800 -0.075 0.000 2.716 129 G HA2 0.440 4.400 3.960 0.000 0.000 0.333 129 G HA3 0.440 4.400 3.960 0.000 0.000 0.333 129 G C 0.848 175.705 174.900 -0.073 0.000 1.168 129 G CA -0.587 44.476 45.100 -0.060 0.000 1.064 129 G HN 0.746 nan 8.290 nan 0.000 0.479 130 V N 1.006 120.882 119.914 -0.064 0.000 3.660 130 V HA 0.097 4.217 4.120 0.000 0.000 0.276 130 V C 1.269 177.371 176.094 0.014 0.000 1.317 130 V CA 1.138 63.368 62.300 -0.116 0.000 1.097 130 V CB 0.111 31.850 31.823 -0.140 0.000 0.863 130 V HN 0.593 nan 8.190 nan 0.000 0.438 131 D N 1.625 122.040 120.400 0.025 0.000 2.349 131 D HA 0.012 4.652 4.640 0.000 0.000 0.224 131 D C 1.160 177.467 176.300 0.012 0.000 1.029 131 D CA 0.821 54.842 54.000 0.036 0.000 0.879 131 D CB 0.107 40.927 40.800 0.033 0.000 0.906 131 D HN 0.665 nan 8.370 nan 0.000 0.528 132 S N -0.309 115.386 115.700 -0.008 0.000 2.707 132 S HA 0.166 4.636 4.470 0.000 0.000 0.276 132 S C 1.040 175.633 174.600 -0.011 0.000 1.179 132 S CA -0.702 57.490 58.200 -0.014 0.000 0.992 132 S CB 2.477 65.660 63.200 -0.028 0.000 1.030 132 S HN 0.054 nan 8.310 nan 0.000 0.554 133 E N -0.075 120.118 120.200 -0.011 0.000 2.158 133 E HA -0.082 4.268 4.350 0.000 0.000 0.191 133 E C 1.398 177.989 176.600 -0.016 0.000 0.982 133 E CA 0.757 57.152 56.400 -0.008 0.000 0.823 133 E CB -0.067 29.629 29.700 -0.006 0.000 0.766 133 E HN 0.729 nan 8.360 nan 0.000 0.468 134 E N -0.017 120.168 120.200 -0.026 0.000 2.107 134 E HA 0.084 4.434 4.350 0.000 0.000 0.191 134 E C 0.721 177.288 176.600 -0.055 0.000 0.982 134 E CA 0.857 57.236 56.400 -0.034 0.000 0.809 134 E CB -0.131 29.549 29.700 -0.035 0.000 0.756 134 E HN 0.368 nan 8.360 nan 0.000 0.459 135 G N -0.190 108.565 108.800 -0.075 0.000 2.819 135 G HA2 -0.191 3.769 3.960 0.000 0.000 0.682 135 G HA3 -0.191 3.769 3.960 0.000 0.000 0.682 135 G C -0.015 174.763 174.900 -0.202 0.000 1.481 135 G CA -0.365 44.650 45.100 -0.141 0.000 0.904 135 G HN 0.462 nan 8.290 nan 0.000 0.563 136 V N -1.439 118.254 119.914 -0.368 0.000 2.743 136 V HA 0.827 4.947 4.120 0.000 0.000 0.301 136 V C 0.804 176.691 176.094 -0.344 0.000 1.057 136 V CA -0.152 61.931 62.300 -0.362 0.000 1.006 136 V CB 1.636 33.206 31.823 -0.421 0.000 1.024 136 V HN 1.072 nan 8.190 nan 0.000 0.473 137 T N 2.444 116.904 114.554 -0.157 0.000 2.829 137 T HA 0.532 4.883 4.350 0.000 0.000 0.282 137 T C -0.487 174.234 174.700 0.036 0.000 0.990 137 T CA -0.076 62.003 62.100 -0.036 0.000 1.028 137 T CB 0.838 69.699 68.868 -0.011 0.000 0.951 137 T HN 0.935 nan 8.240 nan 0.000 0.460 138 c N 2.839 121.543 118.600 0.173 0.000 2.626 138 c HA 0.914 5.484 4.570 0.000 0.000 0.310 138 c C -0.013 174.211 174.090 0.223 0.000 1.191 138 c CA -0.692 55.788 56.329 0.252 0.000 1.517 138 c CB 0.887 43.643 42.510 0.411 0.000 2.102 138 c HN 1.023 nan 8.230 nan 0.000 0.479 139 A N 1.956 124.891 122.820 0.192 0.000 2.393 139 A HA 0.875 5.195 4.320 0.000 0.000 0.306 139 A C -1.122 176.476 177.584 0.024 0.000 1.050 139 A CA -0.470 51.604 52.037 0.060 0.000 0.724 139 A CB 1.530 20.548 19.000 0.030 0.000 1.248 139 A HN 1.410 nan 8.150 nan 0.000 0.424 140 V N 1.918 121.704 119.914 -0.213 0.000 2.789 140 V HA 0.670 4.790 4.120 0.000 0.000 0.311 140 V C -0.900 174.951 176.094 -0.404 0.000 1.073 140 V CA -0.762 61.324 62.300 -0.356 0.000 0.921 140 V CB 1.926 33.297 31.823 -0.754 0.000 1.009 140 V HN 0.904 nan 8.190 nan 0.000 0.426 141 K N 5.040 125.206 120.400 -0.390 0.000 2.123 141 K HA 0.650 4.970 4.320 0.000 0.000 0.259 141 K C -1.558 174.604 176.600 -0.729 0.000 0.960 141 K CA -0.200 55.880 56.287 -0.345 0.000 0.872 141 K CB 1.797 34.214 32.500 -0.138 0.000 1.079 141 K HN 0.604 nan 8.250 nan 0.000 0.440 142 F N 0.111 119.832 119.950 -0.382 0.000 2.532 142 F HA 0.635 5.162 4.527 0.000 0.000 0.321 142 F C 0.631 176.174 175.800 -0.429 0.000 1.089 142 F CA -0.462 57.314 58.000 -0.374 0.000 0.926 142 F CB 2.546 41.530 39.000 -0.028 0.000 1.168 142 F HN 0.621 nan 8.300 nan 0.000 0.459 143 G N 0.301 108.962 108.800 -0.230 0.000 2.576 143 G HA2 0.403 4.363 3.960 0.000 0.000 0.290 143 G HA3 0.403 4.363 3.960 0.000 0.000 0.290 143 G C -1.599 173.528 174.900 0.379 0.000 1.442 143 G CA -0.894 44.252 45.100 0.076 0.000 0.792 143 G HN 0.621 nan 8.290 nan 0.000 0.491 144 S N -0.523 115.414 115.700 0.394 0.000 2.568 144 S HA 0.109 4.579 4.470 0.000 0.000 0.282 144 S C 0.970 175.893 174.600 0.539 0.000 1.338 144 S CA -0.090 58.371 58.200 0.435 0.000 1.045 144 S CB 0.353 63.806 63.200 0.421 0.000 0.873 144 S HN 0.597 nan 8.310 nan 0.000 0.516 145 W N 3.972 125.439 121.300 0.278 0.000 2.494 145 W HA 0.027 4.687 4.660 0.000 0.000 0.286 145 W C 1.238 177.818 176.519 0.103 0.000 1.218 145 W CA 1.306 58.761 57.345 0.182 0.000 1.313 145 W CB 0.076 29.608 29.460 0.121 0.000 1.105 145 W HN 0.708 nan 8.180 nan 0.000 0.561 146 V N -3.251 116.753 119.914 0.150 0.000 3.432 146 V HA 0.277 4.397 4.120 0.000 0.000 0.298 146 V C -0.652 175.353 176.094 -0.148 0.000 1.464 146 V CA -0.234 62.020 62.300 -0.078 0.000 1.046 146 V CB -0.952 30.792 31.823 -0.132 0.000 0.887 146 V HN -0.035 nan 8.190 nan 0.000 0.441 147 Y N 2.543 122.930 120.300 0.146 0.000 2.328 147 Y HA 0.702 5.252 4.550 0.000 0.000 0.337 147 Y C 1.151 177.081 175.900 0.050 0.000 1.008 147 Y CA -0.051 58.115 58.100 0.109 0.000 1.129 147 Y CB 1.641 40.181 38.460 0.134 0.000 1.185 147 Y HN 0.292 nan 8.280 nan 0.000 0.476 148 S N 0.866 116.613 115.700 0.078 0.000 2.641 148 S HA 0.264 4.734 4.470 0.000 0.000 0.261 148 S C 1.495 175.989 174.600 -0.176 0.000 1.257 148 S CA -0.247 57.778 58.200 -0.292 0.000 0.983 148 S CB 0.882 63.772 63.200 -0.516 0.000 0.990 148 S HN 0.924 nan 8.310 nan 0.000 0.572 149 G N -0.610 107.961 108.800 -0.381 0.000 2.625 149 G HA2 0.016 3.976 3.960 0.000 0.000 0.214 149 G HA3 0.016 3.976 3.960 0.000 0.000 0.214 149 G C 0.629 175.501 174.900 -0.047 0.000 1.132 149 G CA 0.087 45.062 45.100 -0.209 0.000 0.782 149 G HN 0.580 nan 8.290 nan 0.000 0.538 150 F N 0.582 120.482 119.950 -0.082 0.000 2.367 150 F HA 0.211 4.738 4.527 0.000 0.000 0.298 150 F C 2.376 178.172 175.800 -0.005 0.000 1.094 150 F CA 0.459 58.438 58.000 -0.035 0.000 1.409 150 F CB 0.083 39.064 39.000 -0.030 0.000 1.064 150 F HN 0.185 nan 8.300 nan 0.000 0.528 151 E N -0.558 119.765 120.200 0.205 0.000 2.175 151 E HA 0.229 4.579 4.350 0.000 0.000 0.195 151 E C 0.212 176.831 176.600 0.031 0.000 0.934 151 E CA 0.563 57.046 56.400 0.137 0.000 0.870 151 E CB 0.637 30.507 29.700 0.283 0.000 0.838 151 E HN 0.071 nan 8.360 nan 0.000 0.474 152 I N 1.510 122.111 120.570 0.052 0.000 2.439 152 I HA 0.221 4.391 4.170 0.000 0.000 0.285 152 I C -1.115 175.031 176.117 0.048 0.000 1.021 152 I CA -0.853 60.460 61.300 0.023 0.000 1.091 152 I CB 1.711 39.727 38.000 0.026 0.000 1.242 152 I HN -0.067 nan 8.210 nan 0.000 0.439 153 D N 7.557 127.984 120.400 0.045 0.000 2.274 153 D HA 0.422 5.062 4.640 0.000 0.000 0.239 153 D C -0.640 175.692 176.300 0.054 0.000 1.104 153 D CA -0.106 53.920 54.000 0.043 0.000 0.840 153 D CB 1.175 42.001 40.800 0.044 0.000 1.100 153 D HN 0.319 nan 8.370 nan 0.000 0.477 154 L N 3.285 124.541 121.223 0.055 0.000 2.357 154 L HA 0.487 4.827 4.340 0.000 0.000 0.273 154 L C 0.485 177.384 176.870 0.049 0.000 1.080 154 L CA -0.477 54.400 54.840 0.061 0.000 0.803 154 L CB 1.144 43.247 42.059 0.073 0.000 1.174 154 L HN 0.289 nan 8.230 nan 0.000 0.443 155 K N 0.618 121.046 120.400 0.047 0.000 2.551 155 K HA 0.494 4.814 4.320 0.000 0.000 0.269 155 K C -1.203 175.413 176.600 0.027 0.000 0.949 155 K CA -0.526 55.783 56.287 0.036 0.000 0.849 155 K CB 2.387 34.908 32.500 0.036 0.000 1.411 155 K HN 0.717 nan 8.250 nan 0.000 0.432 156 T N -1.472 113.096 114.554 0.023 0.000 2.932 156 T HA 0.337 4.687 4.350 0.000 0.000 0.289 156 T C 0.202 174.908 174.700 0.011 0.000 1.039 156 T CA -0.742 61.367 62.100 0.014 0.000 1.024 156 T CB 1.422 70.306 68.868 0.027 0.000 1.090 156 T HN 0.442 nan 8.240 nan 0.000 0.496 157 D N 0.281 120.684 120.400 0.004 0.000 2.323 157 D HA 0.136 4.776 4.640 0.000 0.000 0.209 157 D C 0.698 177.003 176.300 0.008 0.000 0.973 157 D CA 0.943 54.946 54.000 0.004 0.000 0.874 157 D CB 0.617 41.416 40.800 -0.003 0.000 0.930 157 D HN 0.699 nan 8.370 nan 0.000 0.521 158 T N -0.398 114.163 114.554 0.012 0.000 2.886 158 T HA 0.143 4.493 4.350 0.000 0.000 0.330 158 T C -0.960 173.753 174.700 0.022 0.000 1.488 158 T CA -0.704 61.405 62.100 0.015 0.000 1.054 158 T CB 1.609 70.484 68.868 0.013 0.000 1.348 158 T HN -0.292 nan 8.240 nan 0.000 0.489 159 D N 1.108 121.520 120.400 0.020 0.000 2.348 159 D HA 0.089 4.729 4.640 0.000 0.000 0.211 159 D C 0.450 176.762 176.300 0.020 0.000 0.998 159 D CA 0.238 54.252 54.000 0.022 0.000 0.873 159 D CB 0.137 40.947 40.800 0.016 0.000 0.925 159 D HN 0.319 nan 8.370 nan 0.000 0.524 160 Q N 1.276 121.087 119.800 0.018 0.000 2.296 160 Q HA 0.188 4.528 4.340 0.000 0.000 0.263 160 Q C -0.122 175.892 176.000 0.024 0.000 1.026 160 Q CA -0.231 55.581 55.803 0.015 0.000 0.912 160 Q CB 1.464 30.209 28.738 0.012 0.000 1.198 160 Q HN 0.040 nan 8.270 nan 0.000 0.407 161 V N 3.162 123.089 119.914 0.021 0.000 2.599 161 V HA -0.098 4.022 4.120 0.000 0.000 0.300 161 V C 0.644 176.757 176.094 0.031 0.000 1.034 161 V CA -0.143 62.179 62.300 0.037 0.000 1.115 161 V CB 0.636 32.462 31.823 0.005 0.000 0.934 161 V HN 0.623 nan 8.190 nan 0.000 0.485 162 D N 4.396 124.825 120.400 0.047 0.000 2.382 162 D HA 0.088 4.728 4.640 0.000 0.000 0.259 162 D C 0.489 176.816 176.300 0.044 0.000 1.224 162 D CA 0.361 54.386 54.000 0.042 0.000 0.894 162 D CB 0.734 41.563 40.800 0.049 0.000 1.127 162 D HN 0.471 nan 8.370 nan 0.000 0.487 163 L N 2.779 124.025 121.223 0.039 0.000 2.808 163 L HA 0.033 4.373 4.340 0.000 0.000 0.246 163 L C 2.031 178.952 176.870 0.086 0.000 1.153 163 L CA -0.051 54.822 54.840 0.056 0.000 0.956 163 L CB 0.082 42.141 42.059 0.001 0.000 1.270 163 L HN 0.353 nan 8.230 nan 0.000 0.528 164 S N -1.954 113.785 115.700 0.065 0.000 2.507 164 S HA -0.064 4.406 4.470 0.000 0.000 0.235 164 S C 1.484 176.130 174.600 0.076 0.000 0.988 164 S CA 0.857 59.097 58.200 0.065 0.000 0.944 164 S CB -0.066 63.165 63.200 0.052 0.000 0.762 164 S HN 0.277 nan 8.310 nan 0.000 0.526 165 S N -0.147 115.599 115.700 0.078 0.000 2.650 165 S HA 0.320 4.790 4.470 0.000 0.000 0.240 165 S C -0.301 174.339 174.600 0.067 0.000 1.007 165 S CA -0.726 57.507 58.200 0.055 0.000 0.984 165 S CB -0.145 63.053 63.200 -0.004 0.000 0.910 165 S HN 0.627 nan 8.310 nan 0.000 0.509 166 Y N 2.849 123.156 120.300 0.011 0.000 2.544 166 Y HA 0.129 4.679 4.550 0.000 0.000 0.330 166 Y C 0.114 176.074 175.900 0.099 0.000 1.136 166 Y CA -0.879 57.243 58.100 0.036 0.000 1.417 166 Y CB 0.061 38.535 38.460 0.023 0.000 1.229 166 Y HN 0.284 nan 8.280 nan 0.000 0.532 167 Y N 6.605 126.556 120.300 -0.583 0.000 2.834 167 Y HA 0.049 4.599 4.550 0.000 0.000 0.355 167 Y C 1.098 176.893 175.900 -0.174 0.000 1.287 167 Y CA -0.220 57.666 58.100 -0.356 0.000 1.647 167 Y CB 0.042 38.270 38.460 -0.386 0.000 1.221 167 Y HN 0.807 nan 8.280 nan 0.000 0.519 168 A N 3.661 126.357 122.820 -0.205 0.000 2.024 168 A HA -0.150 4.170 4.320 0.000 0.000 0.220 168 A C 1.847 179.178 177.584 -0.421 0.000 1.164 168 A CA 1.902 53.821 52.037 -0.197 0.000 0.643 168 A CB -0.398 18.550 19.000 -0.085 0.000 0.806 168 A HN 0.639 nan 8.150 nan 0.000 0.451 169 S N -0.222 114.856 115.700 -1.037 0.000 2.561 169 S HA 0.246 4.716 4.470 0.000 0.000 0.245 169 S C 0.520 174.594 174.600 -0.877 0.000 1.001 169 S CA 0.101 57.792 58.200 -0.848 0.000 1.002 169 S CB -0.118 62.734 63.200 -0.579 0.000 0.805 169 S HN 0.541 nan 8.310 nan 0.000 0.458 170 S N 1.749 117.015 115.700 -0.724 0.000 2.569 170 S HA 0.073 4.543 4.470 0.000 0.000 0.274 170 S C 1.404 175.950 174.600 -0.091 0.000 1.353 170 S CA -0.138 57.980 58.200 -0.137 0.000 1.023 170 S CB 0.423 63.645 63.200 0.037 0.000 0.876 170 S HN 0.214 nan 8.310 nan 0.000 0.540 171 K N 1.799 122.137 120.400 -0.103 0.000 2.283 171 K HA -0.009 4.312 4.320 0.000 0.000 0.202 171 K C -0.475 175.777 176.600 -0.580 0.000 1.048 171 K CA 1.025 57.081 56.287 -0.386 0.000 0.948 171 K CB -0.211 31.956 32.500 -0.555 0.000 0.742 171 K HN 0.652 nan 8.250 nan 0.000 0.458 172 Y N 1.481 121.874 120.300 0.156 0.000 2.350 172 Y HA 0.178 4.728 4.550 0.000 0.000 0.338 172 Y C -0.002 176.040 175.900 0.237 0.000 0.961 172 Y CA -1.521 56.709 58.100 0.216 0.000 1.100 172 Y CB 1.180 39.792 38.460 0.252 0.000 1.179 172 Y HN -0.012 nan 8.280 nan 0.000 0.454 173 E N 2.803 123.176 120.200 0.288 0.000 2.266 173 E HA 0.455 4.805 4.350 0.000 0.000 0.277 173 E C -0.863 175.789 176.600 0.086 0.000 1.018 173 E CA -0.759 55.735 56.400 0.157 0.000 0.840 173 E CB 1.358 31.112 29.700 0.089 0.000 1.082 173 E HN 0.351 nan 8.360 nan 0.000 0.395 174 I N 4.194 124.672 120.570 -0.153 0.000 2.352 174 I HA 0.009 4.179 4.170 0.000 0.000 0.290 174 I C 0.997 177.076 176.117 -0.065 0.000 1.036 174 I CA -0.177 61.021 61.300 -0.170 0.000 1.336 174 I CB 0.655 38.373 38.000 -0.470 0.000 1.407 174 I HN 0.811 nan 8.210 nan 0.000 0.497 175 L N 4.596 125.825 121.223 0.010 0.000 2.202 175 L HA 0.041 4.381 4.340 0.000 0.000 0.205 175 L C 0.697 177.561 176.870 -0.009 0.000 1.083 175 L CA 0.612 55.454 54.840 0.004 0.000 0.790 175 L CB -0.132 41.937 42.059 0.017 0.000 0.942 175 L HN 0.804 nan 8.230 nan 0.000 0.452 176 S N -1.215 114.482 115.700 -0.005 0.000 2.565 176 S HA 0.755 5.225 4.470 0.000 0.000 0.274 176 S C -1.111 173.480 174.600 -0.014 0.000 1.144 176 S CA -0.420 57.772 58.200 -0.014 0.000 0.849 176 S CB 2.203 65.401 63.200 -0.004 0.000 1.103 176 S HN 0.085 nan 8.310 nan 0.000 0.455 177 A N 1.705 124.508 122.820 -0.027 0.000 2.442 177 A HA 0.835 5.155 4.320 0.000 0.000 0.284 177 A C -0.219 177.347 177.584 -0.030 0.000 1.058 177 A CA -0.250 51.764 52.037 -0.037 0.000 0.738 177 A CB 1.046 20.008 19.000 -0.064 0.000 1.242 177 A HN 1.806 nan 8.150 nan 0.000 0.421 178 T N -0.070 114.466 114.554 -0.030 0.000 2.908 178 T HA 0.747 5.097 4.350 0.000 0.000 0.290 178 T C -0.723 173.961 174.700 -0.026 0.000 1.034 178 T CA -0.685 61.405 62.100 -0.017 0.000 1.010 178 T CB 1.618 70.483 68.868 -0.006 0.000 1.068 178 T HN 0.862 nan 8.240 nan 0.000 0.481 179 Q N 0.898 120.701 119.800 0.006 0.000 2.320 179 Q HA 0.584 4.924 4.340 0.000 0.000 0.268 179 Q C -1.416 174.609 176.000 0.041 0.000 1.023 179 Q CA -0.897 54.924 55.803 0.031 0.000 0.744 179 Q CB 1.489 30.295 28.738 0.114 0.000 1.246 179 Q HN 0.655 nan 8.270 nan 0.000 0.462 180 T N 1.674 116.250 114.554 0.036 0.000 2.812 180 T HA 0.378 4.728 4.350 0.000 0.000 0.282 180 T C -0.519 174.206 174.700 0.042 0.000 0.990 180 T CA -0.790 61.330 62.100 0.033 0.000 0.960 180 T CB 1.622 70.503 68.868 0.022 0.000 0.948 180 T HN 0.545 nan 8.240 nan 0.000 0.438 181 R N 2.669 123.193 120.500 0.039 0.000 2.370 181 R HA 0.203 4.543 4.340 0.000 0.000 0.309 181 R C -0.451 175.867 176.300 0.030 0.000 1.059 181 R CA 0.035 56.158 56.100 0.040 0.000 0.981 181 R CB 0.367 30.687 30.300 0.034 0.000 0.972 181 R HN 0.637 nan 8.270 nan 0.000 0.437 182 Q N 2.495 122.316 119.800 0.034 0.000 2.301 182 Q HA 0.412 4.752 4.340 0.000 0.000 0.267 182 Q C -1.135 174.866 176.000 0.002 0.000 1.035 182 Q CA -1.019 54.797 55.803 0.021 0.000 0.856 182 Q CB 2.846 31.604 28.738 0.034 0.000 1.337 182 Q HN 0.524 nan 8.270 nan 0.000 0.450 183 V N -0.024 119.869 119.914 -0.035 0.000 2.340 183 V HA 0.385 4.505 4.120 0.000 0.000 0.277 183 V C -0.714 175.270 176.094 -0.184 0.000 1.017 183 V CA -1.023 61.212 62.300 -0.109 0.000 0.820 183 V CB 0.809 32.574 31.823 -0.098 0.000 1.028 183 V HN 0.621 nan 8.190 nan 0.000 0.436 184 Q N 3.378 123.031 119.800 -0.245 0.000 2.230 184 Q HA 0.593 4.933 4.340 0.000 0.000 0.253 184 Q C -0.879 174.713 176.000 -0.680 0.000 0.919 184 Q CA -0.418 55.145 55.803 -0.399 0.000 0.908 184 Q CB 2.134 30.611 28.738 -0.435 0.000 1.245 184 Q HN 0.787 nan 8.270 nan 0.000 0.437 185 H N 0.760 119.557 119.070 -0.456 0.000 2.670 185 H HA 0.511 5.067 4.556 0.000 0.000 0.361 185 H C -0.934 174.051 175.328 -0.572 0.000 1.169 185 H CA -0.376 55.432 56.048 -0.401 0.000 1.198 185 H CB 1.389 31.052 29.762 -0.164 0.000 1.700 185 H HN 0.510 nan 8.280 nan 0.000 0.542 186 Y N -1.031 119.361 120.300 0.153 0.000 2.545 186 Y HA 0.121 4.671 4.550 0.000 0.000 0.348 186 Y C 1.542 177.467 175.900 0.043 0.000 1.002 186 Y CA -0.803 57.324 58.100 0.044 0.000 1.039 186 Y CB 1.595 40.023 38.460 -0.053 0.000 1.271 186 Y HN 0.532 nan 8.280 nan 0.000 0.467 187 S N 0.223 116.031 115.700 0.181 0.000 2.374 187 S HA -0.246 4.224 4.470 0.000 0.000 0.227 187 S C 1.901 176.549 174.600 0.080 0.000 1.037 187 S CA 2.159 60.416 58.200 0.095 0.000 1.024 187 S CB -0.499 62.737 63.200 0.061 0.000 0.861 187 S HN 0.914 nan 8.310 nan 0.000 0.456 188 C N -0.338 119.013 119.300 0.084 0.000 2.457 188 C HA 0.185 4.645 4.460 0.000 0.000 0.278 188 C C 1.305 176.348 174.990 0.089 0.000 1.309 188 C CA -0.937 58.117 59.018 0.061 0.000 1.735 188 C CB -1.519 26.235 27.740 0.024 0.000 1.992 188 C HN 0.500 nan 8.230 nan 0.000 0.493 189 C N 1.310 120.696 119.300 0.144 0.000 2.816 189 C HA 0.375 4.835 4.460 0.000 0.000 0.255 189 C C -1.122 173.994 174.990 0.210 0.000 1.141 189 C CA -0.610 58.521 59.018 0.189 0.000 1.554 189 C CB -0.438 27.457 27.740 0.259 0.000 1.778 189 C HN 0.367 nan 8.230 nan 0.000 0.429 190 P HA -0.210 nan 4.420 nan 0.000 0.220 190 P C 0.702 178.081 177.300 0.133 0.000 1.149 190 P CA 1.639 64.823 63.100 0.141 0.000 0.829 190 P CB 0.056 31.843 31.700 0.144 0.000 0.772 191 E N -0.340 119.895 120.200 0.058 0.000 2.313 191 E HA 0.249 4.599 4.350 0.000 0.000 0.272 191 E C -2.665 173.682 176.600 -0.421 0.000 1.038 191 E CA -2.751 53.429 56.400 -0.366 0.000 0.863 191 E CB 0.206 29.674 29.700 -0.386 0.000 1.060 191 E HN 0.085 nan 8.360 nan 0.000 0.402 192 P HA 0.245 nan 4.420 nan 0.000 0.281 192 P C -1.303 175.530 177.300 -0.779 0.000 1.249 192 P CA -0.408 62.279 63.100 -0.689 0.000 0.810 192 P CB 0.299 31.630 31.700 -0.614 0.000 1.008 193 Y N 0.884 120.975 120.300 -0.348 0.000 2.361 193 Y HA 0.514 5.064 4.550 0.000 0.000 0.337 193 Y C 0.275 176.119 175.900 -0.093 0.000 0.965 193 Y CA -0.564 57.452 58.100 -0.139 0.000 1.091 193 Y CB 1.718 40.174 38.460 -0.006 0.000 1.182 193 Y HN 0.112 nan 8.280 nan 0.000 0.450 194 I N 4.819 125.452 120.570 0.105 0.000 2.418 194 I HA 0.352 4.522 4.170 0.000 0.000 0.287 194 I C -1.189 175.018 176.117 0.150 0.000 1.008 194 I CA -0.700 60.644 61.300 0.073 0.000 1.104 194 I CB 1.516 39.525 38.000 0.014 0.000 1.264 194 I HN 0.576 nan 8.210 nan 0.000 0.438 195 D N 5.685 126.162 120.400 0.128 0.000 2.493 195 D HA 0.535 5.175 4.640 0.000 0.000 0.239 195 D C -0.949 175.397 176.300 0.077 0.000 1.049 195 D CA -0.708 53.347 54.000 0.092 0.000 1.008 195 D CB 2.106 42.939 40.800 0.054 0.000 1.398 195 D HN 0.114 nan 8.370 nan 0.000 0.513 196 V N 1.203 121.175 119.914 0.096 0.000 2.384 196 V HA 0.321 4.441 4.120 0.000 0.000 0.287 196 V C -0.312 175.856 176.094 0.123 0.000 1.020 196 V CA -0.860 61.515 62.300 0.125 0.000 0.850 196 V CB 0.902 32.836 31.823 0.186 0.000 0.987 196 V HN 0.576 nan 8.190 nan 0.000 0.436 197 N N 4.249 122.985 118.700 0.061 0.000 2.437 197 N HA 0.276 5.016 4.740 0.000 0.000 0.243 197 N C -0.790 174.707 175.510 -0.022 0.000 1.041 197 N CA -0.410 52.649 53.050 0.015 0.000 0.940 197 N CB 1.086 39.580 38.487 0.012 0.000 1.133 197 N HN 0.590 nan 8.380 nan 0.000 0.506 198 L N 5.289 126.463 121.223 -0.081 0.000 2.325 198 L HA 0.389 4.729 4.340 0.000 0.000 0.284 198 L C -1.105 175.674 176.870 -0.152 0.000 1.089 198 L CA -0.213 54.500 54.840 -0.211 0.000 0.836 198 L CB 0.466 42.259 42.059 -0.443 0.000 1.184 198 L HN 0.254 nan 8.230 nan 0.000 0.444 199 V N 6.216 126.076 119.914 -0.091 0.000 2.384 199 V HA 0.504 4.625 4.120 0.000 0.000 0.287 199 V C -0.317 175.769 176.094 -0.012 0.000 1.020 199 V CA -0.633 61.649 62.300 -0.030 0.000 0.850 199 V CB 1.705 33.524 31.823 -0.006 0.000 0.987 199 V HN 0.474 nan 8.190 nan 0.000 0.436 200 V N 5.077 125.020 119.914 0.048 0.000 2.487 200 V HA 0.482 4.602 4.120 0.000 0.000 0.298 200 V C -0.144 176.086 176.094 0.227 0.000 1.028 200 V CA -0.864 61.497 62.300 0.101 0.000 0.860 200 V CB 1.904 33.773 31.823 0.076 0.000 0.991 200 V HN 0.828 nan 8.190 nan 0.000 0.427 201 K N 5.461 125.963 120.400 0.170 0.000 2.274 201 K HA 0.749 5.069 4.320 0.000 0.000 0.262 201 K C -1.325 175.402 176.600 0.212 0.000 0.961 201 K CA -0.419 55.946 56.287 0.131 0.000 0.833 201 K CB 1.272 33.793 32.500 0.035 0.000 1.102 201 K HN 0.631 nan 8.250 nan 0.000 0.436 202 F N 1.185 121.127 119.950 -0.014 0.000 2.686 202 F HA 0.618 5.145 4.527 0.000 0.000 0.311 202 F C -1.296 174.529 175.800 0.043 0.000 1.128 202 F CA -1.229 56.774 58.000 0.005 0.000 0.946 202 F CB 1.084 40.088 39.000 0.007 0.000 1.336 202 F HN 0.515 nan 8.300 nan 0.000 0.457 203 R N 0.275 120.916 120.500 0.236 0.000 2.781 203 R HA 0.526 4.866 4.340 0.000 0.000 0.269 203 R C -1.525 174.998 176.300 0.371 0.000 1.025 203 R CA -1.031 55.169 56.100 0.168 0.000 0.914 203 R CB 1.837 32.173 30.300 0.061 0.000 1.236 203 R HN 0.819 nan 8.270 nan 0.000 0.465 204 E N 1.231 121.607 120.200 0.294 0.000 2.392 204 E HA 0.194 4.544 4.350 0.000 0.000 0.259 204 E C -0.483 176.148 176.600 0.051 0.000 1.108 204 E CA -0.017 56.488 56.400 0.176 0.000 0.916 204 E CB 0.618 30.381 29.700 0.105 0.000 0.989 204 E HN 0.477 nan 8.360 nan 0.000 0.432 205 R N 0.000 120.466 120.500 -0.057 0.000 2.786 205 R HA 0.000 4.340 4.340 0.000 0.000 0.208 205 R CA 0.000 56.074 56.100 -0.044 0.000 0.921 205 R CB 0.000 30.291 30.300 -0.014 0.000 0.687 205 R HN 0.000 nan 8.270 nan 0.000 0.535