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 3dmp_1_B DATA FIRST_RESID 0 DATA SEQUENCE SMKQDSRFPN LFILDHPLIQ HKLTHMRDKD TSTRTFRELL REITLLMGYE DATA SEQUENCE ITRNLPITTK RVETPLVEID APVIAGKKLA IVPVLRAGVG MSDGLLELIP DATA SEQUENCE SARVGHIGVY RADDHRPVEY LVRLPDLEDR IFILCDPMVA TGYSAAHAID DATA SEQUENCE VLKRRGVPGE RLMFLALVAA PEGVQVFQDA HPDVKLYVAS LDSHLDDHAY DATA SEQUENCE IVPGLGDAGD RLFG 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.675 174.600 0.125 0.000 1.055 0 S CA 0.000 58.267 58.200 0.111 0.000 1.107 0 S CB 0.000 63.247 63.200 0.078 0.000 0.593 1 M N 1.545 121.222 119.600 0.128 0.000 2.528 1 M HA 0.566 5.041 4.480 -0.008 0.000 0.321 1 M C -1.003 175.401 176.300 0.173 0.000 1.153 1 M CA -0.166 55.243 55.300 0.181 0.000 0.951 1 M CB 1.969 34.701 32.600 0.221 0.000 1.705 1 M HN 0.399 nan 8.290 nan 0.000 0.451 2 K N 1.989 122.503 120.400 0.189 0.000 2.426 2 K HA 0.524 4.838 4.320 -0.008 0.000 0.251 2 K C -1.686 174.986 176.600 0.120 0.000 0.941 2 K CA -0.641 55.726 56.287 0.134 0.000 0.808 2 K CB 2.172 34.733 32.500 0.103 0.000 1.265 2 K HN 0.658 nan 8.250 nan 0.000 0.432 3 Q N 1.579 121.422 119.800 0.070 0.000 2.372 3 Q HA 0.176 4.511 4.340 -0.008 0.000 0.273 3 Q C -1.549 174.459 176.000 0.013 0.000 1.078 3 Q CA -0.831 54.977 55.803 0.008 0.000 0.806 3 Q CB 2.489 31.210 28.738 -0.029 0.000 1.332 3 Q HN 0.599 nan 8.270 nan 0.000 0.435 4 D N 0.611 121.025 120.400 0.023 0.000 2.210 4 D HA 0.068 4.703 4.640 -0.008 0.000 0.249 4 D C 0.905 177.171 176.300 -0.057 0.000 1.078 4 D CA 0.017 54.033 54.000 0.027 0.000 0.875 4 D CB 1.479 42.373 40.800 0.157 0.000 1.175 4 D HN 0.655 nan 8.370 nan 0.000 0.440 5 S N 4.120 119.762 115.700 -0.096 0.000 2.402 5 S HA -0.233 4.232 4.470 -0.008 0.000 0.233 5 S C 1.622 176.075 174.600 -0.244 0.000 1.030 5 S CA 0.888 59.007 58.200 -0.134 0.000 1.003 5 S CB -0.138 62.997 63.200 -0.109 0.000 0.813 5 S HN 0.568 nan 8.310 nan 0.000 0.477 6 R N 0.004 120.218 120.500 -0.477 0.000 2.189 6 R HA 0.192 4.527 4.340 -0.008 0.000 0.218 6 R C -0.539 175.342 176.300 -0.699 0.000 1.074 6 R CA 0.616 56.242 56.100 -0.789 0.000 0.991 6 R CB -0.054 29.389 30.300 -1.430 0.000 0.883 6 R HN 0.446 nan 8.270 nan 0.000 0.457 7 F N -0.264 119.640 119.950 -0.076 0.000 2.676 7 F HA 0.346 4.868 4.527 -0.007 0.000 0.371 7 F C -1.910 173.795 175.800 -0.159 0.000 1.141 7 F CA -3.096 54.844 58.000 -0.100 0.000 1.133 7 F CB 1.681 40.618 39.000 -0.106 0.000 1.376 7 F HN -0.247 nan 8.300 nan 0.000 0.491 8 P HA -0.099 nan 4.420 nan 0.000 0.219 8 P C 0.831 178.036 177.300 -0.158 0.000 1.146 8 P CA 1.294 64.358 63.100 -0.059 0.000 0.808 8 P CB 0.358 32.051 31.700 -0.011 0.000 0.779 9 N N -1.415 117.195 118.700 -0.150 0.000 2.235 9 N HA 0.129 4.864 4.740 -0.008 0.000 0.231 9 N C -0.379 174.866 175.510 -0.441 0.000 1.177 9 N CA -0.227 52.689 53.050 -0.223 0.000 0.874 9 N CB 0.101 38.612 38.487 0.040 0.000 1.097 9 N HN 0.094 nan 8.380 nan 0.000 0.518 10 L N 0.858 121.768 121.223 -0.521 0.000 2.289 10 L HA 0.542 4.877 4.340 -0.008 0.000 0.285 10 L C -1.270 175.155 176.870 -0.743 0.000 1.049 10 L CA -0.311 54.250 54.840 -0.465 0.000 0.804 10 L CB 0.313 42.233 42.059 -0.232 0.000 1.195 10 L HN -0.143 nan 8.230 nan 0.000 0.428 11 F N 5.577 125.457 119.950 -0.118 0.000 2.518 11 F HA 0.538 5.060 4.527 -0.008 0.000 0.323 11 F C -0.280 175.567 175.800 0.078 0.000 1.129 11 F CA -0.565 57.435 58.000 -0.001 0.000 0.920 11 F CB 1.369 40.389 39.000 0.032 0.000 1.160 11 F HN 0.193 nan 8.300 nan 0.000 0.440 12 I N 4.589 125.299 120.570 0.233 0.000 2.328 12 I HA 0.267 4.432 4.170 -0.008 0.000 0.287 12 I C -0.676 175.557 176.117 0.193 0.000 1.012 12 I CA -0.365 61.038 61.300 0.172 0.000 1.195 12 I CB 1.006 39.072 38.000 0.109 0.000 1.350 12 I HN 0.411 nan 8.210 nan 0.000 0.464 13 L N 6.597 127.932 121.223 0.188 0.000 2.334 13 L HA 0.232 4.567 4.340 -0.008 0.000 0.286 13 L C 0.110 177.064 176.870 0.141 0.000 1.108 13 L CA -0.336 54.605 54.840 0.167 0.000 0.875 13 L CB -0.006 42.141 42.059 0.146 0.000 1.246 13 L HN 0.659 nan 8.230 nan 0.000 0.439 14 D N 0.155 120.638 120.400 0.138 0.000 2.615 14 D HA -0.040 4.595 4.640 -0.008 0.000 0.236 14 D C 0.673 177.047 176.300 0.124 0.000 1.233 14 D CA -0.463 53.607 54.000 0.117 0.000 0.829 14 D CB -0.077 40.777 40.800 0.089 0.000 1.024 14 D HN 0.326 nan 8.370 nan 0.000 0.490 15 H N 1.683 120.784 119.070 0.053 0.000 3.064 15 H HA -0.001 4.552 4.556 -0.005 0.000 0.329 15 H C -1.406 173.945 175.328 0.037 0.000 1.020 15 H CA -0.594 55.477 56.048 0.039 0.000 1.402 15 H CB 1.345 31.126 29.762 0.032 0.000 1.379 15 H HN -0.095 nan 8.280 nan 0.000 0.594 16 P HA -0.185 nan 4.420 nan 0.000 0.217 16 P C 1.743 179.170 177.300 0.213 0.000 1.151 16 P CA 1.328 64.461 63.100 0.055 0.000 0.849 16 P CB 0.208 31.861 31.700 -0.079 0.000 0.787 17 L N -2.025 119.454 121.223 0.427 0.000 2.131 17 L HA -0.054 4.280 4.340 -0.008 0.000 0.206 17 L C 2.440 179.392 176.870 0.137 0.000 1.087 17 L CA 0.775 55.740 54.840 0.209 0.000 0.767 17 L CB -0.577 41.532 42.059 0.083 0.000 0.917 17 L HN -0.103 nan 8.230 nan 0.000 0.441 18 I N -0.415 120.228 120.570 0.121 0.000 2.099 18 I HA -0.386 3.779 4.170 -0.008 0.000 0.239 18 I C 2.634 178.805 176.117 0.091 0.000 1.066 18 I CA 1.534 62.875 61.300 0.067 0.000 1.324 18 I CB -0.320 37.721 38.000 0.068 0.000 1.037 18 I HN 0.339 nan 8.210 nan 0.000 0.401 19 Q N -0.365 119.510 119.800 0.125 0.000 2.077 19 Q HA -0.330 4.004 4.340 -0.008 0.000 0.206 19 Q C 2.187 178.261 176.000 0.124 0.000 0.989 19 Q CA 2.368 58.238 55.803 0.111 0.000 0.853 19 Q CB -0.261 28.544 28.738 0.112 0.000 0.907 19 Q HN 0.561 nan 8.270 nan 0.000 0.418 20 H N 0.185 119.293 119.070 0.062 0.000 2.326 20 H HA -0.047 4.502 4.556 -0.011 0.000 0.301 20 H C 1.764 177.135 175.328 0.072 0.000 1.081 20 H CA 1.779 57.871 56.048 0.074 0.000 1.334 20 H CB 0.249 30.033 29.762 0.036 0.000 1.385 20 H HN 0.010 nan 8.280 nan 0.000 0.504 21 K N -0.318 120.123 120.400 0.068 0.000 2.097 21 K HA -0.102 4.213 4.320 -0.008 0.000 0.206 21 K C 2.101 178.684 176.600 -0.029 0.000 1.049 21 K CA 1.011 57.276 56.287 -0.036 0.000 0.933 21 K CB -0.147 32.339 32.500 -0.023 0.000 0.717 21 K HN 0.174 nan 8.250 nan 0.000 0.442 22 L N 1.346 122.567 121.223 -0.003 0.000 1.989 22 L HA -0.225 4.110 4.340 -0.008 0.000 0.211 22 L C 1.985 178.862 176.870 0.011 0.000 1.071 22 L CA 1.992 56.828 54.840 -0.006 0.000 0.749 22 L CB -0.950 41.118 42.059 0.015 0.000 0.890 22 L HN 0.137 nan 8.230 nan 0.000 0.431 23 T N -1.180 113.385 114.554 0.019 0.000 2.699 23 T HA -0.249 4.096 4.350 -0.008 0.000 0.268 23 T C 1.746 176.436 174.700 -0.017 0.000 1.036 23 T CA 1.842 63.940 62.100 -0.004 0.000 1.147 23 T CB -0.542 68.306 68.868 -0.032 0.000 0.862 23 T HN 0.546 nan 8.240 nan 0.000 0.446 24 H N 0.098 119.089 119.070 -0.132 0.000 2.457 24 H HA 0.095 4.647 4.556 -0.005 0.000 0.294 24 H C 2.352 177.672 175.328 -0.014 0.000 1.064 24 H CA 0.979 56.973 56.048 -0.090 0.000 1.330 24 H CB -0.073 29.617 29.762 -0.119 0.000 1.395 24 H HN 0.359 nan 8.280 nan 0.000 0.541 25 M N 0.087 119.736 119.600 0.080 0.000 2.156 25 M HA -0.117 4.358 4.480 -0.008 0.000 0.264 25 M C 2.399 178.843 176.300 0.240 0.000 1.067 25 M CA 1.170 56.519 55.300 0.081 0.000 1.131 25 M CB -0.189 32.298 32.600 -0.187 0.000 1.368 25 M HN 0.166 nan 8.290 nan 0.000 0.416 26 R N 0.291 120.857 120.500 0.110 0.000 2.103 26 R HA -0.125 4.210 4.340 -0.008 0.000 0.242 26 R C 0.699 177.027 176.300 0.047 0.000 1.142 26 R CA 0.775 56.921 56.100 0.077 0.000 0.960 26 R CB -0.684 29.631 30.300 0.025 0.000 0.858 26 R HN 0.302 nan 8.270 nan 0.000 0.439 27 D N 1.646 122.055 120.400 0.015 0.000 2.451 27 D HA -0.084 4.551 4.640 -0.008 0.000 0.254 27 D C 0.793 177.090 176.300 -0.005 0.000 1.204 27 D CA 0.405 54.391 54.000 -0.024 0.000 0.896 27 D CB 0.818 41.569 40.800 -0.082 0.000 1.136 27 D HN 0.239 nan 8.370 nan 0.000 0.499 28 K N 2.737 123.117 120.400 -0.034 0.000 2.362 28 K HA -0.111 4.204 4.320 -0.008 0.000 0.200 28 K C 0.693 177.262 176.600 -0.052 0.000 1.046 28 K CA 0.794 57.046 56.287 -0.058 0.000 0.952 28 K CB 0.304 32.761 32.500 -0.071 0.000 0.753 28 K HN 0.199 nan 8.250 nan 0.000 0.466 29 D N 1.392 121.769 120.400 -0.038 0.000 2.269 29 D HA -0.050 4.585 4.640 -0.008 0.000 0.208 29 D C 0.000 176.294 176.300 -0.010 0.000 0.963 29 D CA 0.775 54.758 54.000 -0.029 0.000 0.864 29 D CB -0.163 40.619 40.800 -0.029 0.000 0.936 29 D HN 0.195 nan 8.370 nan 0.000 0.505 30 T N 1.731 116.292 114.554 0.012 0.000 2.867 30 T HA 0.121 4.466 4.350 -0.008 0.000 0.297 30 T C 0.852 175.582 174.700 0.050 0.000 0.989 30 T CA -0.221 61.916 62.100 0.061 0.000 1.159 30 T CB 0.727 69.677 68.868 0.137 0.000 0.928 30 T HN 0.095 nan 8.240 nan 0.000 0.538 31 S N 2.736 118.468 115.700 0.053 0.000 2.580 31 S HA 0.013 4.478 4.470 -0.008 0.000 0.261 31 S C 1.830 176.464 174.600 0.056 0.000 1.366 31 S CA -0.019 58.201 58.200 0.034 0.000 0.996 31 S CB 0.346 63.570 63.200 0.040 0.000 0.902 31 S HN 0.833 nan 8.310 nan 0.000 0.566 32 T N -1.513 113.052 114.554 0.018 0.000 2.995 32 T HA -0.072 4.273 4.350 -0.008 0.000 0.269 32 T C 1.706 176.465 174.700 0.098 0.000 1.091 32 T CA 0.892 63.009 62.100 0.028 0.000 1.128 32 T CB -0.349 68.513 68.868 -0.010 0.000 0.891 32 T HN 0.691 nan 8.240 nan 0.000 0.492 33 R N 1.244 121.792 120.500 0.080 0.000 2.070 33 R HA -0.088 4.247 4.340 -0.008 0.000 0.227 33 R C 2.457 178.808 176.300 0.085 0.000 1.147 33 R CA 1.993 58.138 56.100 0.075 0.000 0.924 33 R CB -1.011 29.321 30.300 0.053 0.000 0.827 33 R HN 0.349 nan 8.270 nan 0.000 0.431 34 T N 1.061 115.665 114.554 0.084 0.000 2.737 34 T HA -0.212 4.133 4.350 -0.008 0.000 0.269 34 T C 1.434 176.185 174.700 0.085 0.000 1.040 34 T CA 1.712 63.856 62.100 0.074 0.000 1.142 34 T CB -0.432 68.486 68.868 0.082 0.000 0.861 34 T HN 0.267 nan 8.240 nan 0.000 0.456 35 F N 1.795 121.737 119.950 -0.014 0.000 2.126 35 F HA -0.109 4.414 4.527 -0.007 0.000 0.299 35 F C 2.500 178.278 175.800 -0.037 0.000 1.096 35 F CA 1.310 59.293 58.000 -0.029 0.000 1.255 35 F CB -0.113 38.856 39.000 -0.050 0.000 0.997 35 F HN -0.038 nan 8.300 nan 0.000 0.479 36 R N -0.003 120.569 120.500 0.121 0.000 2.081 36 R HA -0.147 4.188 4.340 -0.008 0.000 0.235 36 R C 2.217 178.497 176.300 -0.032 0.000 1.131 36 R CA 1.543 57.666 56.100 0.038 0.000 0.960 36 R CB -0.389 29.955 30.300 0.074 0.000 0.856 36 R HN 0.298 nan 8.270 nan 0.000 0.436 37 E N 0.587 120.772 120.200 -0.024 0.000 2.031 37 E HA -0.186 4.159 4.350 -0.008 0.000 0.193 37 E C 2.038 178.589 176.600 -0.082 0.000 0.994 37 E CA 0.976 57.352 56.400 -0.039 0.000 0.800 37 E CB -0.240 29.447 29.700 -0.022 0.000 0.752 37 E HN 0.133 nan 8.360 nan 0.000 0.447 38 L N 1.350 122.502 121.223 -0.119 0.000 2.079 38 L HA -0.159 4.176 4.340 -0.008 0.000 0.210 38 L C 2.435 179.187 176.870 -0.196 0.000 1.081 38 L CA 1.183 55.927 54.840 -0.160 0.000 0.752 38 L CB -1.173 40.767 42.059 -0.197 0.000 0.896 38 L HN 0.182 nan 8.230 nan 0.000 0.433 39 L N -0.812 120.257 121.223 -0.257 0.000 1.990 39 L HA -0.321 4.014 4.340 -0.008 0.000 0.213 39 L C 2.804 179.602 176.870 -0.120 0.000 1.072 39 L CA 1.684 56.392 54.840 -0.219 0.000 0.755 39 L CB -0.230 41.703 42.059 -0.210 0.000 0.889 39 L HN 0.276 nan 8.230 nan 0.000 0.432 40 R N -0.318 120.130 120.500 -0.088 0.000 2.080 40 R HA -0.224 4.111 4.340 -0.008 0.000 0.236 40 R C 2.143 178.402 176.300 -0.068 0.000 1.137 40 R CA 2.073 58.137 56.100 -0.060 0.000 0.943 40 R CB -0.256 30.018 30.300 -0.042 0.000 0.846 40 R HN 0.482 nan 8.270 nan 0.000 0.431 41 E N 0.081 120.234 120.200 -0.078 0.000 2.031 41 E HA -0.205 4.139 4.350 -0.008 0.000 0.193 41 E C 1.977 178.527 176.600 -0.084 0.000 0.994 41 E CA 1.321 57.673 56.400 -0.080 0.000 0.800 41 E CB -0.120 29.530 29.700 -0.082 0.000 0.752 41 E HN 0.177 nan 8.360 nan 0.000 0.447 42 I N 0.625 121.143 120.570 -0.088 0.000 2.163 42 I HA -0.302 3.863 4.170 -0.008 0.000 0.243 42 I C 2.691 178.769 176.117 -0.064 0.000 1.085 42 I CA 1.628 62.883 61.300 -0.074 0.000 1.347 42 I CB -0.474 37.481 38.000 -0.074 0.000 1.044 42 I HN 0.156 nan 8.210 nan 0.000 0.408 43 T N 0.134 114.649 114.554 -0.064 0.000 2.904 43 T HA -0.110 4.235 4.350 -0.008 0.000 0.267 43 T C 2.006 176.674 174.700 -0.053 0.000 1.059 43 T CA 0.900 62.968 62.100 -0.055 0.000 1.137 43 T CB -0.259 68.576 68.868 -0.055 0.000 0.879 43 T HN 0.176 nan 8.240 nan 0.000 0.467 44 L N 1.303 122.493 121.223 -0.055 0.000 1.990 44 L HA -0.032 4.303 4.340 -0.008 0.000 0.213 44 L C 2.326 179.175 176.870 -0.036 0.000 1.072 44 L CA 1.925 56.737 54.840 -0.047 0.000 0.755 44 L CB -1.535 40.490 42.059 -0.057 0.000 0.889 44 L HN 0.409 nan 8.230 nan 0.000 0.432 45 L N -0.962 120.221 121.223 -0.068 0.000 2.012 45 L HA -0.301 4.034 4.340 -0.008 0.000 0.210 45 L C 2.811 179.672 176.870 -0.015 0.000 1.073 45 L CA 1.804 56.596 54.840 -0.080 0.000 0.748 45 L CB -0.514 41.460 42.059 -0.142 0.000 0.891 45 L HN 0.306 nan 8.230 nan 0.000 0.431 46 M N -0.478 119.103 119.600 -0.032 0.000 2.108 46 M HA -0.155 4.320 4.480 -0.008 0.000 0.261 46 M C 2.362 178.612 176.300 -0.083 0.000 1.066 46 M CA 1.986 57.262 55.300 -0.041 0.000 1.107 46 M CB -1.052 31.529 32.600 -0.033 0.000 1.356 46 M HN 0.399 nan 8.290 nan 0.000 0.406 47 G N -0.940 107.820 108.800 -0.067 0.000 2.450 47 G HA2 -0.279 3.676 3.960 -0.008 0.000 0.220 47 G HA3 -0.279 3.676 3.960 -0.008 0.000 0.220 47 G C 1.352 176.211 174.900 -0.068 0.000 1.130 47 G CA 0.731 45.778 45.100 -0.089 0.000 0.760 47 G HN 0.487 nan 8.290 nan 0.000 0.557 48 Y N 1.158 121.378 120.300 -0.133 0.000 2.200 48 Y HA -0.031 4.515 4.550 -0.007 0.000 0.290 48 Y C 2.797 178.622 175.900 -0.124 0.000 1.137 48 Y CA 1.769 59.798 58.100 -0.118 0.000 1.163 48 Y CB 0.155 38.550 38.460 -0.109 0.000 0.988 48 Y HN 0.151 nan 8.280 nan 0.000 0.518 49 E N 0.494 120.675 120.200 -0.031 0.000 2.077 49 E HA -0.200 4.145 4.350 -0.008 0.000 0.193 49 E C 2.248 178.700 176.600 -0.245 0.000 0.989 49 E CA 1.662 57.995 56.400 -0.112 0.000 0.800 49 E CB -0.404 29.271 29.700 -0.041 0.000 0.746 49 E HN 0.609 nan 8.360 nan 0.000 0.452 50 I N 1.229 121.599 120.570 -0.334 0.000 2.454 50 I HA -0.196 3.969 4.170 -0.008 0.000 0.254 50 I C 1.935 177.869 176.117 -0.305 0.000 1.156 50 I CA 1.518 62.545 61.300 -0.455 0.000 1.433 50 I CB -0.243 37.401 38.000 -0.593 0.000 1.082 50 I HN 0.063 nan 8.210 nan 0.000 0.432 51 T N -2.512 111.874 114.554 -0.280 0.000 3.206 51 T HA 0.199 4.544 4.350 -0.008 0.000 0.253 51 T C 1.520 176.066 174.700 -0.255 0.000 1.042 51 T CA -0.350 61.606 62.100 -0.239 0.000 0.931 51 T CB -0.140 68.600 68.868 -0.213 0.000 1.029 51 T HN 0.234 nan 8.240 nan 0.000 0.564 52 R N 1.792 122.131 120.500 -0.269 0.000 2.127 52 R HA 0.013 4.348 4.340 -0.008 0.000 0.238 52 R C 1.072 177.278 176.300 -0.156 0.000 1.134 52 R CA 1.124 57.082 56.100 -0.236 0.000 0.975 52 R CB -0.191 29.996 30.300 -0.188 0.000 0.865 52 R HN 0.380 nan 8.270 nan 0.000 0.447 53 N N 0.413 119.034 118.700 -0.132 0.000 2.230 53 N HA 0.091 4.826 4.740 -0.008 0.000 0.202 53 N C -0.021 175.439 175.510 -0.083 0.000 1.119 53 N CA 0.016 53.011 53.050 -0.092 0.000 0.851 53 N CB 0.480 38.922 38.487 -0.075 0.000 0.990 53 N HN 0.114 nan 8.380 nan 0.000 0.497 54 L N 3.249 124.412 121.223 -0.099 0.000 2.601 54 L HA 0.027 4.362 4.340 -0.008 0.000 0.277 54 L C -1.473 175.358 176.870 -0.065 0.000 1.219 54 L CA -0.799 53.991 54.840 -0.083 0.000 0.915 54 L CB -0.121 41.882 42.059 -0.094 0.000 1.160 54 L HN -0.087 nan 8.230 nan 0.000 0.494 55 P HA 0.157 nan 4.420 nan 0.000 0.269 55 P C -0.650 176.625 177.300 -0.041 0.000 1.209 55 P CA 0.041 63.116 63.100 -0.042 0.000 0.776 55 P CB 0.864 32.543 31.700 -0.034 0.000 0.876 56 I N 1.376 121.924 120.570 -0.035 0.000 2.493 56 I HA 0.365 4.530 4.170 -0.008 0.000 0.298 56 I C 1.236 177.337 176.117 -0.026 0.000 0.998 56 I CA -0.293 60.988 61.300 -0.032 0.000 1.137 56 I CB 2.011 39.993 38.000 -0.030 0.000 1.310 56 I HN 0.441 nan 8.210 nan 0.000 0.445 57 T N 0.235 114.775 114.554 -0.024 0.000 2.678 57 T HA 0.758 5.103 4.350 -0.008 0.000 0.260 57 T C -0.081 174.609 174.700 -0.018 0.000 0.932 57 T CA -0.523 61.565 62.100 -0.020 0.000 1.043 57 T CB 1.727 70.584 68.868 -0.019 0.000 1.413 57 T HN 0.644 nan 8.240 nan 0.000 0.568 58 T N -1.958 112.587 114.554 -0.015 0.000 2.888 58 T HA 0.773 5.118 4.350 -0.008 0.000 0.288 58 T C -1.170 173.523 174.700 -0.013 0.000 1.063 58 T CA -0.971 61.121 62.100 -0.014 0.000 1.010 58 T CB 1.942 70.803 68.868 -0.012 0.000 1.214 58 T HN 0.923 nan 8.240 nan 0.000 0.533 59 K N 0.213 120.606 120.400 -0.012 0.000 2.570 59 K HA 0.273 4.588 4.320 -0.008 0.000 0.256 59 K C -0.971 175.623 176.600 -0.010 0.000 0.939 59 K CA -0.733 55.547 56.287 -0.011 0.000 0.833 59 K CB 1.814 34.306 32.500 -0.012 0.000 1.318 59 K HN 0.546 nan 8.250 nan 0.000 0.433 60 R N 2.147 122.642 120.500 -0.009 0.000 2.421 60 R HA 0.195 4.530 4.340 -0.008 0.000 0.305 60 R C -0.591 175.705 176.300 -0.008 0.000 1.039 60 R CA -0.074 56.021 56.100 -0.008 0.000 1.003 60 R CB 0.741 31.037 30.300 -0.007 0.000 0.959 60 R HN 0.267 nan 8.270 nan 0.000 0.427 61 V N 3.632 123.541 119.914 -0.007 0.000 2.709 61 V HA 0.175 4.290 4.120 -0.008 0.000 0.308 61 V C -0.343 175.747 176.094 -0.006 0.000 1.062 61 V CA -0.815 61.481 62.300 -0.007 0.000 0.901 61 V CB 2.542 34.360 31.823 -0.008 0.000 1.003 61 V HN 0.678 nan 8.190 nan 0.000 0.425 62 E N 2.666 122.863 120.200 -0.006 0.000 2.130 62 E HA 0.371 4.716 4.350 -0.008 0.000 0.284 62 E C -0.001 176.596 176.600 -0.005 0.000 1.018 62 E CA -0.255 56.142 56.400 -0.005 0.000 0.817 62 E CB 1.510 31.207 29.700 -0.005 0.000 1.078 62 E HN 0.795 nan 8.360 nan 0.000 0.396 63 T N 0.086 114.637 114.554 -0.005 0.000 2.816 63 T HA 0.179 4.524 4.350 -0.008 0.000 0.282 63 T C -1.635 173.063 174.700 -0.005 0.000 0.993 63 T CA -1.701 60.396 62.100 -0.005 0.000 0.994 63 T CB 0.932 69.797 68.868 -0.005 0.000 1.025 63 T HN 0.075 nan 8.240 nan 0.000 0.529 64 P HA -0.013 nan 4.420 nan 0.000 0.222 64 P C 1.040 178.338 177.300 -0.004 0.000 1.142 64 P CA 0.628 63.726 63.100 -0.004 0.000 0.788 64 P CB 0.039 31.736 31.700 -0.004 0.000 0.767 65 L N -2.731 118.490 121.223 -0.004 0.000 2.362 65 L HA 0.197 4.532 4.340 -0.008 0.000 0.204 65 L C 0.895 177.763 176.870 -0.004 0.000 1.060 65 L CA 0.784 55.622 54.840 -0.004 0.000 0.827 65 L CB -0.571 41.485 42.059 -0.004 0.000 1.027 65 L HN -0.223 nan 8.230 nan 0.000 0.474 66 V N -0.884 119.028 119.914 -0.004 0.000 3.087 66 V HA 0.316 4.431 4.120 -0.008 0.000 0.306 66 V C -0.402 175.690 176.094 -0.004 0.000 1.187 66 V CA -1.205 61.093 62.300 -0.004 0.000 0.999 66 V CB 2.994 34.815 31.823 -0.004 0.000 1.049 66 V HN 0.083 nan 8.190 nan 0.000 0.431 67 E N 2.280 122.477 120.200 -0.004 0.000 2.289 67 E HA 0.627 4.972 4.350 -0.008 0.000 0.278 67 E C -0.940 175.657 176.600 -0.005 0.000 1.032 67 E CA -0.256 56.141 56.400 -0.005 0.000 0.854 67 E CB 1.038 30.735 29.700 -0.005 0.000 1.046 67 E HN 0.630 nan 8.360 nan 0.000 0.409 68 I N -0.192 120.375 120.570 -0.005 0.000 3.264 68 I HA 0.491 4.656 4.170 -0.008 0.000 0.315 68 I C -0.974 175.139 176.117 -0.006 0.000 1.154 68 I CA -1.170 60.126 61.300 -0.006 0.000 0.962 68 I CB 2.104 40.101 38.000 -0.006 0.000 1.265 68 I HN 0.145 nan 8.210 nan 0.000 0.463 69 D N 2.916 123.312 120.400 -0.007 0.000 2.467 69 D HA 0.584 5.219 4.640 -0.008 0.000 0.220 69 D C -0.439 175.856 176.300 -0.008 0.000 1.103 69 D CA 0.151 54.146 54.000 -0.008 0.000 0.886 69 D CB 1.581 42.376 40.800 -0.008 0.000 1.025 69 D HN 0.773 nan 8.370 nan 0.000 0.514 70 A N 3.667 126.482 122.820 -0.009 0.000 2.305 70 A HA 0.627 4.942 4.320 -0.008 0.000 0.322 70 A C -2.386 175.191 177.584 -0.012 0.000 1.187 70 A CA -1.454 50.577 52.037 -0.010 0.000 0.825 70 A CB 0.821 19.816 19.000 -0.009 0.000 1.164 70 A HN 0.232 nan 8.150 nan 0.000 0.498 71 P HA 0.294 nan 4.420 nan 0.000 0.271 71 P C -0.356 176.933 177.300 -0.017 0.000 1.226 71 P CA 0.274 63.364 63.100 -0.015 0.000 0.765 71 P CB 0.817 32.508 31.700 -0.015 0.000 0.835 72 V N 2.351 122.253 119.914 -0.020 0.000 3.078 72 V HA 0.695 4.810 4.120 -0.008 0.000 0.311 72 V C 0.047 176.123 176.094 -0.029 0.000 1.138 72 V CA -1.377 60.910 62.300 -0.023 0.000 1.007 72 V CB 1.868 33.678 31.823 -0.021 0.000 1.045 72 V HN 0.525 nan 8.190 nan 0.000 0.432 73 I N 0.510 121.060 120.570 -0.033 0.000 2.783 73 I HA 0.921 5.086 4.170 -0.008 0.000 0.312 73 I C 0.481 176.575 176.117 -0.039 0.000 0.988 73 I CA -0.630 60.646 61.300 -0.040 0.000 1.182 73 I CB 1.830 39.800 38.000 -0.049 0.000 1.368 73 I HN 0.910 nan 8.210 nan 0.000 0.511 74 A N 3.250 126.044 122.820 -0.043 0.000 3.015 74 A HA 0.493 4.808 4.320 -0.008 0.000 0.293 74 A C 1.216 178.767 177.584 -0.056 0.000 1.572 74 A CA -0.020 51.990 52.037 -0.045 0.000 1.274 74 A CB -0.929 18.045 19.000 -0.043 0.000 1.156 74 A HN 1.080 nan 8.150 nan 0.000 0.562 75 G N 0.826 109.594 108.800 -0.054 0.000 2.432 75 G HA2 -0.183 3.772 3.960 -0.008 0.000 0.219 75 G HA3 -0.183 3.772 3.960 -0.008 0.000 0.219 75 G C 1.492 176.349 174.900 -0.071 0.000 1.135 75 G CA 0.567 45.630 45.100 -0.062 0.000 0.767 75 G HN 0.545 nan 8.290 nan 0.000 0.550 76 K N 0.551 120.913 120.400 -0.063 0.000 2.209 76 K HA -0.028 4.286 4.320 -0.008 0.000 0.204 76 K C 2.169 178.715 176.600 -0.091 0.000 1.048 76 K CA 0.687 56.934 56.287 -0.068 0.000 0.940 76 K CB -0.139 32.331 32.500 -0.051 0.000 0.729 76 K HN 0.297 nan 8.250 nan 0.000 0.451 77 K N 0.199 120.544 120.400 -0.092 0.000 2.555 77 K HA -0.024 4.291 4.320 -0.008 0.000 0.193 77 K C -0.031 176.468 176.600 -0.170 0.000 1.032 77 K CA 0.208 56.428 56.287 -0.113 0.000 1.004 77 K CB 0.122 32.572 32.500 -0.084 0.000 0.804 77 K HN -0.102 nan 8.250 nan 0.000 0.496 78 L N 0.009 121.129 121.223 -0.172 0.000 2.325 78 L HA 0.412 4.746 4.340 -0.008 0.000 0.278 78 L C -0.582 176.132 176.870 -0.259 0.000 1.023 78 L CA -0.619 54.092 54.840 -0.215 0.000 0.811 78 L CB 1.705 43.675 42.059 -0.150 0.000 1.249 78 L HN -0.147 nan 8.230 nan 0.000 0.431 79 A N 3.975 126.576 122.820 -0.366 0.000 2.319 79 A HA 0.758 5.073 4.320 -0.008 0.000 0.310 79 A C -0.906 176.578 177.584 -0.166 0.000 1.152 79 A CA -0.477 51.376 52.037 -0.306 0.000 0.783 79 A CB 0.543 19.248 19.000 -0.491 0.000 1.184 79 A HN 0.432 nan 8.150 nan 0.000 0.474 80 I N 3.029 123.525 120.570 -0.122 0.000 2.342 80 I HA 0.317 4.482 4.170 -0.008 0.000 0.291 80 I C -0.247 175.804 176.117 -0.111 0.000 1.010 80 I CA -0.665 60.573 61.300 -0.103 0.000 1.308 80 I CB 1.051 38.987 38.000 -0.107 0.000 1.400 80 I HN 0.274 nan 8.210 nan 0.000 0.488 81 V N 8.673 128.532 119.914 -0.092 0.000 2.320 81 V HA 0.253 4.368 4.120 -0.008 0.000 0.268 81 V C -2.205 173.809 176.094 -0.133 0.000 1.021 81 V CA -1.480 60.756 62.300 -0.105 0.000 0.813 81 V CB 1.337 33.164 31.823 0.007 0.000 1.054 81 V HN 0.580 nan 8.190 nan 0.000 0.444 82 P HA 0.108 nan 4.420 nan 0.000 0.268 82 P C -0.243 177.041 177.300 -0.026 0.000 1.205 82 P CA 0.201 63.251 63.100 -0.083 0.000 0.771 82 P CB 1.386 33.068 31.700 -0.030 0.000 0.858 83 V N 4.998 124.908 119.914 -0.006 0.000 2.408 83 V HA 0.095 4.210 4.120 -0.008 0.000 0.267 83 V C 1.028 177.186 176.094 0.106 0.000 1.047 83 V CA -0.426 61.910 62.300 0.059 0.000 0.937 83 V CB 0.168 32.061 31.823 0.117 0.000 0.999 83 V HN 0.390 nan 8.190 nan 0.000 0.472 84 L N 6.095 127.383 121.223 0.107 0.000 2.483 84 L HA 0.228 4.563 4.340 -0.008 0.000 0.276 84 L C 1.657 178.649 176.870 0.202 0.000 1.213 84 L CA 0.062 54.994 54.840 0.152 0.000 0.843 84 L CB 0.415 42.553 42.059 0.131 0.000 1.107 84 L HN 0.749 nan 8.230 nan 0.000 0.487 85 R N 2.038 122.675 120.500 0.228 0.000 2.237 85 R HA 0.166 4.501 4.340 -0.008 0.000 0.195 85 R C 1.599 178.078 176.300 0.298 0.000 0.956 85 R CA 0.663 56.898 56.100 0.225 0.000 1.029 85 R CB -0.164 30.230 30.300 0.157 0.000 0.972 85 R HN 0.667 nan 8.270 nan 0.000 0.493 86 A N 1.560 124.561 122.820 0.302 0.000 2.168 86 A HA 0.087 4.402 4.320 -0.008 0.000 0.215 86 A C 2.144 179.829 177.584 0.168 0.000 1.152 86 A CA 1.032 53.227 52.037 0.263 0.000 0.716 86 A CB -0.599 18.522 19.000 0.201 0.000 0.794 86 A HN 0.479 nan 8.150 nan 0.000 0.465 87 G N -1.013 107.872 108.800 0.141 0.000 2.712 87 G HA2 0.094 4.049 3.960 -0.008 0.000 0.212 87 G HA3 0.094 4.049 3.960 -0.008 0.000 0.212 87 G C 1.286 176.225 174.900 0.065 0.000 1.142 87 G CA 0.853 45.996 45.100 0.071 0.000 0.789 87 G HN 0.254 nan 8.290 nan 0.000 0.535 88 V N 1.553 121.539 119.914 0.120 0.000 2.343 88 V HA -0.092 4.023 4.120 -0.008 0.000 0.247 88 V C 3.091 179.235 176.094 0.083 0.000 1.051 88 V CA 2.068 64.437 62.300 0.115 0.000 1.036 88 V CB -0.787 31.132 31.823 0.159 0.000 0.654 88 V HN 0.409 nan 8.190 nan 0.000 0.451 89 G N -0.862 107.994 108.800 0.092 0.000 2.450 89 G HA2 -0.265 3.690 3.960 -0.008 0.000 0.220 89 G HA3 -0.265 3.690 3.960 -0.008 0.000 0.220 89 G C 1.582 176.487 174.900 0.009 0.000 1.130 89 G CA 1.018 46.149 45.100 0.052 0.000 0.760 89 G HN 0.450 nan 8.290 nan 0.000 0.557 90 M N 1.440 121.040 119.600 -0.000 0.000 2.156 90 M HA -0.057 4.418 4.480 -0.008 0.000 0.264 90 M C 2.985 179.263 176.300 -0.036 0.000 1.067 90 M CA 1.640 56.923 55.300 -0.029 0.000 1.131 90 M CB -0.198 32.378 32.600 -0.040 0.000 1.368 90 M HN 0.373 nan 8.290 nan 0.000 0.416 91 S N -0.150 115.531 115.700 -0.031 0.000 2.423 91 S HA -0.134 4.331 4.470 -0.008 0.000 0.231 91 S C 1.286 175.869 174.600 -0.029 0.000 1.014 91 S CA 1.213 59.386 58.200 -0.044 0.000 0.965 91 S CB -0.545 62.622 63.200 -0.055 0.000 0.785 91 S HN 0.335 nan 8.310 nan 0.000 0.495 92 D N 2.481 122.875 120.400 -0.009 0.000 2.116 92 D HA -0.040 4.595 4.640 -0.008 0.000 0.193 92 D C 2.155 178.444 176.300 -0.019 0.000 0.998 92 D CA 1.621 55.618 54.000 -0.005 0.000 0.836 92 D CB -1.064 39.740 40.800 0.008 0.000 0.951 92 D HN 0.562 nan 8.370 nan 0.000 0.449 93 G N 0.272 109.055 108.800 -0.028 0.000 2.408 93 G HA2 -0.147 3.808 3.960 -0.008 0.000 0.217 93 G HA3 -0.147 3.808 3.960 -0.008 0.000 0.217 93 G C 1.752 176.629 174.900 -0.039 0.000 1.150 93 G CA 0.169 45.247 45.100 -0.037 0.000 0.776 93 G HN 0.243 nan 8.290 nan 0.000 0.542 94 L N -0.414 120.783 121.223 -0.045 0.000 2.109 94 L HA 0.035 4.370 4.340 -0.008 0.000 0.207 94 L C 2.674 179.516 176.870 -0.046 0.000 1.086 94 L CA 0.208 55.017 54.840 -0.051 0.000 0.760 94 L CB -0.335 41.684 42.059 -0.065 0.000 0.910 94 L HN 0.130 nan 8.230 nan 0.000 0.437 95 L N 0.074 121.272 121.223 -0.041 0.000 2.201 95 L HA -0.174 4.161 4.340 -0.008 0.000 0.212 95 L C 2.449 179.302 176.870 -0.028 0.000 1.105 95 L CA 1.527 56.345 54.840 -0.035 0.000 0.775 95 L CB -0.705 41.338 42.059 -0.028 0.000 0.913 95 L HN 0.282 nan 8.230 nan 0.000 0.440 96 E N -0.837 119.348 120.200 -0.026 0.000 2.107 96 E HA -0.232 4.113 4.350 -0.008 0.000 0.191 96 E C 2.216 178.802 176.600 -0.023 0.000 0.982 96 E CA 0.858 57.245 56.400 -0.023 0.000 0.809 96 E CB -0.048 29.637 29.700 -0.024 0.000 0.756 96 E HN 0.322 nan 8.360 nan 0.000 0.459 97 L N 0.490 121.698 121.223 -0.024 0.000 2.056 97 L HA 0.062 4.397 4.340 -0.008 0.000 0.207 97 L C 0.690 177.548 176.870 -0.019 0.000 1.078 97 L CA 1.481 56.312 54.840 -0.015 0.000 0.749 97 L CB 0.239 42.292 42.059 -0.010 0.000 0.901 97 L HN 0.109 nan 8.230 nan 0.000 0.433 98 I N -0.174 120.377 120.570 -0.032 0.000 2.782 98 I HA 0.207 4.372 4.170 -0.008 0.000 0.279 98 I C -1.836 174.258 176.117 -0.040 0.000 1.247 98 I CA -1.161 60.116 61.300 -0.039 0.000 1.062 98 I CB 1.033 39.001 38.000 -0.054 0.000 1.421 98 I HN -0.021 nan 8.210 nan 0.000 0.558 99 P HA -0.119 nan 4.420 nan 0.000 0.222 99 P C 1.515 178.796 177.300 -0.031 0.000 1.147 99 P CA 1.015 64.098 63.100 -0.028 0.000 0.790 99 P CB 0.167 31.854 31.700 -0.021 0.000 0.780 100 S N -1.428 114.251 115.700 -0.035 0.000 2.561 100 S HA 0.193 4.658 4.470 -0.008 0.000 0.225 100 S C 1.124 175.696 174.600 -0.048 0.000 0.977 100 S CA -0.034 58.144 58.200 -0.037 0.000 0.926 100 S CB -0.981 62.197 63.200 -0.036 0.000 0.769 100 S HN 0.127 nan 8.310 nan 0.000 0.533 101 A N 2.535 125.321 122.820 -0.057 0.000 2.425 101 A HA 0.492 4.807 4.320 -0.008 0.000 0.242 101 A C 0.434 177.974 177.584 -0.073 0.000 1.077 101 A CA -0.503 51.488 52.037 -0.077 0.000 0.781 101 A CB 0.241 19.189 19.000 -0.087 0.000 1.020 101 A HN 0.330 nan 8.150 nan 0.000 0.494 102 R N 0.450 120.894 120.500 -0.093 0.000 2.490 102 R HA 0.403 4.738 4.340 -0.008 0.000 0.280 102 R C -0.612 175.636 176.300 -0.085 0.000 1.077 102 R CA -0.511 55.542 56.100 -0.078 0.000 1.065 102 R CB 0.332 30.579 30.300 -0.088 0.000 1.003 102 R HN 0.391 nan 8.270 nan 0.000 0.470 103 V N 1.808 121.683 119.914 -0.065 0.000 2.435 103 V HA 0.666 4.781 4.120 -0.008 0.000 0.290 103 V C 0.878 176.902 176.094 -0.117 0.000 1.030 103 V CA -0.704 61.526 62.300 -0.117 0.000 0.881 103 V CB 1.687 33.447 31.823 -0.105 0.000 0.983 103 V HN 0.874 nan 8.190 nan 0.000 0.445 104 G N 2.304 110.991 108.800 -0.187 0.000 2.600 104 G HA2 0.770 4.725 3.960 -0.008 0.000 0.303 104 G HA3 0.770 4.725 3.960 -0.008 0.000 0.303 104 G C -1.626 173.047 174.900 -0.377 0.000 1.253 104 G CA -0.602 44.427 45.100 -0.118 0.000 0.974 104 G HN 0.743 nan 8.290 nan 0.000 0.483 105 H N -1.378 117.697 119.070 0.007 0.000 2.894 105 H HA 0.562 5.111 4.556 -0.011 0.000 0.367 105 H C -0.774 174.522 175.328 -0.053 0.000 1.144 105 H CA -0.426 55.610 56.048 -0.019 0.000 1.180 105 H CB 2.334 32.083 29.762 -0.021 0.000 1.758 105 H HN 0.340 nan 8.280 nan 0.000 0.541 106 I N 1.765 122.357 120.570 0.037 0.000 2.447 106 I HA 0.429 4.594 4.170 -0.008 0.000 0.287 106 I C 0.083 176.101 176.117 -0.166 0.000 1.023 106 I CA -0.644 60.618 61.300 -0.065 0.000 1.083 106 I CB 2.115 40.097 38.000 -0.031 0.000 1.245 106 I HN 0.762 nan 8.210 nan 0.000 0.434 107 G N 5.641 114.174 108.800 -0.446 0.000 2.347 107 G HA2 0.564 4.519 3.960 -0.008 0.000 0.314 107 G HA3 0.564 4.519 3.960 -0.008 0.000 0.314 107 G C -1.240 173.053 174.900 -1.011 0.000 1.126 107 G CA -0.346 44.135 45.100 -1.032 0.000 0.929 107 G HN 0.344 nan 8.290 nan 0.000 0.441 108 V N 3.579 123.300 119.914 -0.322 0.000 2.588 108 V HA 0.458 4.572 4.120 -0.008 0.000 0.304 108 V C -1.134 175.139 176.094 0.298 0.000 1.042 108 V CA -0.983 61.327 62.300 0.016 0.000 0.877 108 V CB 1.669 33.570 31.823 0.129 0.000 0.996 108 V HN 0.626 nan 8.190 nan 0.000 0.425 109 Y N 5.115 125.646 120.300 0.386 0.000 2.319 109 Y HA 0.429 4.974 4.550 -0.008 0.000 0.328 109 Y C 1.114 177.127 175.900 0.188 0.000 1.133 109 Y CA -0.836 57.410 58.100 0.243 0.000 1.265 109 Y CB 0.608 39.151 38.460 0.139 0.000 1.218 109 Y HN 0.412 nan 8.280 nan 0.000 0.508 110 R N 2.769 123.465 120.500 0.327 0.000 2.459 110 R HA 0.373 4.708 4.340 -0.008 0.000 0.301 110 R C -0.205 176.188 176.300 0.154 0.000 1.286 110 R CA -0.134 56.098 56.100 0.219 0.000 1.046 110 R CB -0.791 29.607 30.300 0.163 0.000 1.071 110 R HN 0.633 nan 8.270 nan 0.000 0.512 111 A N 1.651 124.572 122.820 0.169 0.000 2.311 111 A HA 0.412 4.727 4.320 -0.008 0.000 0.334 111 A C -0.123 177.444 177.584 -0.028 0.000 1.139 111 A CA -0.735 51.342 52.037 0.067 0.000 0.830 111 A CB 0.911 19.955 19.000 0.074 0.000 1.234 111 A HN 0.420 nan 8.150 nan 0.000 0.483 112 D N 0.893 121.185 120.400 -0.179 0.000 2.894 112 D HA 0.260 4.895 4.640 -0.008 0.000 0.273 112 D C -0.743 175.080 176.300 -0.795 0.000 1.328 112 D CA 0.347 54.113 54.000 -0.389 0.000 0.845 112 D CB 0.369 41.068 40.800 -0.170 0.000 1.072 112 D HN 0.680 nan 8.370 nan 0.000 0.484 113 D N -1.893 117.952 120.400 -0.926 0.000 2.804 113 D HA -0.045 4.590 4.640 -0.008 0.000 0.309 113 D C -0.608 175.467 176.300 -0.375 0.000 1.311 113 D CA -0.454 53.051 54.000 -0.825 0.000 0.765 113 D CB 0.325 40.917 40.800 -0.346 0.000 1.293 113 D HN -0.149 nan 8.370 nan 0.000 0.434 114 H N 0.648 119.732 119.070 0.022 0.000 2.680 114 H HA 0.324 4.874 4.556 -0.009 0.000 0.224 114 H C 0.108 175.466 175.328 0.050 0.000 1.866 114 H CA 0.010 56.174 56.048 0.193 0.000 1.302 114 H CB -0.129 29.762 29.762 0.215 0.000 1.709 114 H HN 0.230 nan 8.280 nan 0.000 0.537 115 R N 0.306 120.844 120.500 0.063 0.000 2.700 115 R HA 0.580 4.915 4.340 -0.008 0.000 0.253 115 R C -2.699 173.559 176.300 -0.070 0.000 1.091 115 R CA -2.042 54.059 56.100 0.001 0.000 1.104 115 R CB -0.324 29.969 30.300 -0.011 0.000 1.202 115 R HN -0.001 nan 8.270 nan 0.000 0.532 116 P HA 0.033 nan 4.420 nan 0.000 0.276 116 P C 0.058 177.359 177.300 0.002 0.000 1.235 116 P CA -0.431 62.649 63.100 -0.033 0.000 0.772 116 P CB 1.151 32.857 31.700 0.010 0.000 0.871 117 V N -0.232 119.675 119.914 -0.012 0.000 3.426 117 V HA 0.194 4.309 4.120 -0.008 0.000 0.271 117 V C 0.653 176.834 176.094 0.144 0.000 1.530 117 V CA 0.027 62.401 62.300 0.124 0.000 1.021 117 V CB -0.687 31.170 31.823 0.056 0.000 0.824 117 V HN 0.455 nan 8.190 nan 0.000 0.432 118 E N 1.286 121.510 120.200 0.040 0.000 2.324 118 E HA 0.094 4.439 4.350 -0.008 0.000 0.271 118 E C 0.257 176.841 176.600 -0.026 0.000 1.028 118 E CA 0.107 56.479 56.400 -0.046 0.000 0.890 118 E CB 0.773 30.446 29.700 -0.044 0.000 1.004 118 E HN 0.744 nan 8.360 nan 0.000 0.431 119 Y N 3.325 123.487 120.300 -0.231 0.000 2.452 119 Y HA 0.381 4.926 4.550 -0.009 0.000 0.262 119 Y C -0.604 175.226 175.900 -0.117 0.000 1.089 119 Y CA -0.726 57.251 58.100 -0.204 0.000 1.262 119 Y CB 0.619 38.814 38.460 -0.441 0.000 1.236 119 Y HN 0.346 nan 8.280 nan 0.000 0.512 120 L N 1.624 122.504 121.223 -0.571 0.000 2.436 120 L HA 0.754 5.089 4.340 -0.008 0.000 0.268 120 L C -1.629 175.107 176.870 -0.223 0.000 0.974 120 L CA -0.918 53.740 54.840 -0.304 0.000 0.826 120 L CB 2.444 44.332 42.059 -0.285 0.000 1.291 120 L HN -0.053 nan 8.230 nan 0.000 0.406 121 V N 4.864 124.715 119.914 -0.104 0.000 2.482 121 V HA 0.613 4.728 4.120 -0.008 0.000 0.295 121 V C -0.540 175.546 176.094 -0.013 0.000 1.026 121 V CA -0.580 61.684 62.300 -0.059 0.000 0.856 121 V CB 1.766 33.558 31.823 -0.051 0.000 1.001 121 V HN 0.679 nan 8.190 nan 0.000 0.424 122 R N 4.414 124.930 120.500 0.027 0.000 2.473 122 R HA 0.786 5.121 4.340 -0.008 0.000 0.303 122 R C -1.603 174.748 176.300 0.084 0.000 1.002 122 R CA -0.204 55.933 56.100 0.061 0.000 0.884 122 R CB 1.313 31.662 30.300 0.082 0.000 1.173 122 R HN 0.701 nan 8.270 nan 0.000 0.464 123 L N 4.674 125.939 121.223 0.070 0.000 2.370 123 L HA 0.677 5.012 4.340 -0.008 0.000 0.266 123 L C -1.742 175.194 176.870 0.111 0.000 1.002 123 L CA -2.041 52.861 54.840 0.102 0.000 0.818 123 L CB 2.154 44.262 42.059 0.081 0.000 1.325 123 L HN 0.558 nan 8.230 nan 0.000 0.418 124 P HA 0.062 nan 4.420 nan 0.000 0.274 124 P C -0.923 176.456 177.300 0.132 0.000 1.260 124 P CA -0.453 62.707 63.100 0.101 0.000 0.793 124 P CB 0.454 32.186 31.700 0.054 0.000 1.048 125 D N -0.743 119.708 120.400 0.085 0.000 2.629 125 D HA -0.079 4.556 4.640 -0.008 0.000 0.228 125 D C 1.110 177.502 176.300 0.153 0.000 1.127 125 D CA 0.529 54.581 54.000 0.087 0.000 0.855 125 D CB 0.241 41.068 40.800 0.045 0.000 1.180 125 D HN 0.225 nan 8.370 nan 0.000 0.484 126 L N 1.949 123.275 121.223 0.171 0.000 2.416 126 L HA 0.109 4.444 4.340 -0.008 0.000 0.216 126 L C 0.857 177.841 176.870 0.189 0.000 1.098 126 L CA 0.091 55.095 54.840 0.273 0.000 0.840 126 L CB -0.362 41.795 42.059 0.163 0.000 0.981 126 L HN 0.433 nan 8.230 nan 0.000 0.462 127 E N 1.933 122.192 120.200 0.099 0.000 2.765 127 E HA -0.156 4.189 4.350 -0.008 0.000 0.256 127 E C -0.317 176.310 176.600 0.045 0.000 0.935 127 E CA 0.187 56.623 56.400 0.060 0.000 0.954 127 E CB 0.042 29.763 29.700 0.034 0.000 0.908 127 E HN 0.134 nan 8.360 nan 0.000 0.500 128 D N 2.000 122.425 120.400 0.043 0.000 2.829 128 D HA -0.237 4.397 4.640 -0.008 0.000 0.219 128 D C -0.299 175.994 176.300 -0.011 0.000 1.239 128 D CA 1.187 55.199 54.000 0.021 0.000 0.685 128 D CB -0.398 40.405 40.800 0.006 0.000 0.950 128 D HN 0.284 nan 8.370 nan 0.000 0.398 129 R N 0.509 121.006 120.500 -0.005 0.000 2.604 129 R HA 0.570 4.905 4.340 -0.008 0.000 0.281 129 R C -0.945 175.258 176.300 -0.161 0.000 1.020 129 R CA -0.630 55.381 56.100 -0.148 0.000 0.899 129 R CB 1.219 31.362 30.300 -0.261 0.000 1.205 129 R HN 0.049 nan 8.270 nan 0.000 0.450 130 I N 4.522 124.952 120.570 -0.233 0.000 2.428 130 I HA 0.369 4.534 4.170 -0.008 0.000 0.296 130 I C -0.678 175.260 176.117 -0.297 0.000 0.985 130 I CA -0.463 60.769 61.300 -0.114 0.000 1.260 130 I CB 0.987 38.956 38.000 -0.052 0.000 1.389 130 I HN 0.506 nan 8.210 nan 0.000 0.484 131 F N 6.244 126.192 119.950 -0.004 0.000 2.467 131 F HA 0.528 5.050 4.527 -0.008 0.000 0.336 131 F C -0.057 175.736 175.800 -0.011 0.000 1.123 131 F CA -0.535 57.456 58.000 -0.015 0.000 0.964 131 F CB 1.337 40.330 39.000 -0.011 0.000 1.136 131 F HN 0.139 nan 8.300 nan 0.000 0.447 132 I N 5.192 125.818 120.570 0.093 0.000 2.390 132 I HA 0.265 4.430 4.170 -0.008 0.000 0.283 132 I C -0.944 175.141 176.117 -0.054 0.000 1.016 132 I CA -0.559 60.754 61.300 0.022 0.000 1.151 132 I CB 0.955 38.935 38.000 -0.033 0.000 1.293 132 I HN 0.341 nan 8.210 nan 0.000 0.458 133 L N 6.656 127.803 121.223 -0.126 0.000 2.399 133 L HA 0.538 4.873 4.340 -0.008 0.000 0.266 133 L C -0.159 176.324 176.870 -0.645 0.000 1.114 133 L CA -0.050 54.584 54.840 -0.344 0.000 0.804 133 L CB 1.258 43.110 42.059 -0.345 0.000 1.146 133 L HN 0.691 nan 8.230 nan 0.000 0.451 134 C N -0.590 118.368 119.300 -0.570 0.000 2.880 134 C HA 0.888 5.343 4.460 -0.008 0.000 0.320 134 C C -1.196 173.615 174.990 -0.299 0.000 1.176 134 C CA -0.902 57.809 59.018 -0.511 0.000 1.390 134 C CB 1.646 29.242 27.740 -0.240 0.000 1.846 134 C HN 0.775 nan 8.230 nan 0.000 0.478 135 D N 1.415 121.728 120.400 -0.145 0.000 2.886 135 D HA 0.452 5.087 4.640 -0.008 0.000 0.216 135 D C -2.226 174.146 176.300 0.121 0.000 1.256 135 D CA -1.140 52.911 54.000 0.084 0.000 0.844 135 D CB 2.965 43.929 40.800 0.273 0.000 1.669 135 D HN 0.206 nan 8.370 nan 0.000 0.513 136 P HA -0.005 nan 4.420 nan 0.000 0.217 136 P C 0.197 177.558 177.300 0.103 0.000 1.150 136 P CA 0.955 64.106 63.100 0.085 0.000 0.832 136 P CB 0.280 32.032 31.700 0.087 0.000 0.787 137 M N -0.918 118.757 119.600 0.125 0.000 2.243 137 M HA 0.235 4.710 4.480 -0.008 0.000 0.324 137 M C -1.074 175.277 176.300 0.083 0.000 1.031 137 M CA -0.702 54.660 55.300 0.103 0.000 0.949 137 M CB 1.956 34.627 32.600 0.119 0.000 1.615 137 M HN -0.441 nan 8.290 nan 0.000 0.430 138 V N 4.184 124.108 119.914 0.016 0.000 2.250 138 V HA 0.532 4.647 4.120 -0.008 0.000 0.268 138 V C 0.675 176.734 176.094 -0.059 0.000 1.043 138 V CA -0.179 62.082 62.300 -0.066 0.000 0.814 138 V CB -0.015 31.689 31.823 -0.199 0.000 1.072 138 V HN 1.044 nan 8.190 nan 0.000 0.451 139 A N 3.825 126.636 122.820 -0.014 0.000 1.865 139 A HA -0.007 4.308 4.320 -0.008 0.000 0.216 139 A C 2.228 179.802 177.584 -0.017 0.000 1.315 139 A CA 1.728 53.764 52.037 -0.002 0.000 0.605 139 A CB -0.607 18.405 19.000 0.021 0.000 0.984 139 A HN 0.703 nan 8.150 nan 0.000 0.470 140 T N -4.315 110.246 114.554 0.012 0.000 3.043 140 T HA 0.377 4.722 4.350 -0.008 0.000 0.263 140 T C 1.474 176.099 174.700 -0.125 0.000 1.094 140 T CA 1.331 63.453 62.100 0.038 0.000 1.127 140 T CB 0.082 69.090 68.868 0.233 0.000 0.905 140 T HN 1.920 nan 8.240 nan 0.000 0.490 141 G N 0.083 108.800 108.800 -0.138 0.000 2.176 141 G HA2 -0.297 3.658 3.960 -0.008 0.000 0.253 141 G HA3 -0.297 3.658 3.960 -0.008 0.000 0.253 141 G C 0.517 175.223 174.900 -0.323 0.000 0.979 141 G CA 0.362 45.320 45.100 -0.237 0.000 0.641 141 G HN 0.542 nan 8.290 nan 0.000 0.530 142 Y N 1.336 121.553 120.300 -0.138 0.000 2.243 142 Y HA 0.083 4.628 4.550 -0.009 0.000 0.293 142 Y C 3.026 178.749 175.900 -0.295 0.000 1.124 142 Y CA 1.890 59.817 58.100 -0.288 0.000 1.159 142 Y CB -0.269 38.069 38.460 -0.203 0.000 1.008 142 Y HN 0.311 nan 8.280 nan 0.000 0.527 143 S N -0.168 115.587 115.700 0.091 0.000 2.382 143 S HA -0.207 4.258 4.470 -0.008 0.000 0.228 143 S C 2.264 176.940 174.600 0.127 0.000 1.027 143 S CA 1.062 59.362 58.200 0.167 0.000 0.991 143 S CB -0.544 62.769 63.200 0.189 0.000 0.823 143 S HN 0.503 nan 8.310 nan 0.000 0.469 144 A N 1.523 124.334 122.820 -0.016 0.000 1.897 144 A HA 0.292 4.607 4.320 -0.008 0.000 0.215 144 A C 2.347 179.992 177.584 0.103 0.000 1.181 144 A CA 1.396 53.331 52.037 -0.170 0.000 0.620 144 A CB -1.099 17.406 19.000 -0.824 0.000 0.821 144 A HN 0.478 nan 8.150 nan 0.000 0.443 145 A N -0.238 122.646 122.820 0.106 0.000 1.859 145 A HA -0.253 4.062 4.320 -0.008 0.000 0.217 145 A C 2.042 179.780 177.584 0.257 0.000 1.198 145 A CA 1.883 54.027 52.037 0.178 0.000 0.629 145 A CB -1.150 17.807 19.000 -0.073 0.000 0.830 145 A HN 0.630 nan 8.150 nan 0.000 0.446 146 H N -0.209 119.019 119.070 0.263 0.000 2.387 146 H HA -0.074 4.477 4.556 -0.009 0.000 0.299 146 H C 2.493 177.914 175.328 0.155 0.000 1.099 146 H CA 1.419 57.594 56.048 0.212 0.000 1.315 146 H CB -0.922 28.960 29.762 0.200 0.000 1.380 146 H HN 0.538 nan 8.280 nan 0.000 0.513 147 A N 1.352 124.340 122.820 0.280 0.000 1.902 147 A HA -0.113 4.202 4.320 -0.008 0.000 0.217 147 A C 2.454 180.129 177.584 0.152 0.000 1.181 147 A CA 1.266 53.436 52.037 0.222 0.000 0.623 147 A CB -0.410 18.784 19.000 0.324 0.000 0.818 147 A HN 0.185 nan 8.150 nan 0.000 0.443 148 I N 0.399 121.049 120.570 0.133 0.000 2.315 148 I HA -0.167 3.998 4.170 -0.008 0.000 0.248 148 I C 1.754 177.788 176.117 -0.139 0.000 1.117 148 I CA 1.369 62.620 61.300 -0.082 0.000 1.404 148 I CB -1.520 36.236 38.000 -0.407 0.000 1.071 148 I HN 0.255 nan 8.210 nan 0.000 0.419 149 D N 0.782 121.194 120.400 0.021 0.000 2.203 149 D HA -0.152 4.483 4.640 -0.008 0.000 0.199 149 D C 2.374 178.697 176.300 0.038 0.000 0.997 149 D CA 0.926 54.994 54.000 0.114 0.000 0.863 149 D CB -0.007 40.932 40.800 0.232 0.000 0.928 149 D HN 0.121 nan 8.370 nan 0.000 0.458 150 V N 0.256 120.181 119.914 0.019 0.000 2.343 150 V HA -0.202 3.913 4.120 -0.008 0.000 0.247 150 V C 2.505 178.549 176.094 -0.084 0.000 1.051 150 V CA 1.127 63.412 62.300 -0.024 0.000 1.036 150 V CB -0.248 31.558 31.823 -0.027 0.000 0.654 150 V HN 0.189 nan 8.190 nan 0.000 0.451 151 L N -0.934 120.213 121.223 -0.128 0.000 2.209 151 L HA -0.048 4.287 4.340 -0.008 0.000 0.207 151 L C 2.484 179.261 176.870 -0.154 0.000 1.094 151 L CA 1.318 56.027 54.840 -0.219 0.000 0.790 151 L CB -0.431 41.435 42.059 -0.323 0.000 0.932 151 L HN 0.188 nan 8.230 nan 0.000 0.447 152 K N -0.220 120.118 120.400 -0.102 0.000 2.097 152 K HA -0.121 4.194 4.320 -0.008 0.000 0.205 152 K C 2.221 178.802 176.600 -0.033 0.000 1.050 152 K CA 0.998 57.253 56.287 -0.055 0.000 0.938 152 K CB -0.076 32.414 32.500 -0.017 0.000 0.718 152 K HN 0.199 nan 8.250 nan 0.000 0.442 153 R N 0.628 121.112 120.500 -0.026 0.000 2.127 153 R HA -0.096 4.239 4.340 -0.008 0.000 0.238 153 R C 1.705 177.986 176.300 -0.032 0.000 1.134 153 R CA 1.262 57.350 56.100 -0.020 0.000 0.975 153 R CB -0.033 30.260 30.300 -0.012 0.000 0.865 153 R HN 0.076 nan 8.270 nan 0.000 0.447 154 R N -0.972 119.495 120.500 -0.056 0.000 2.356 154 R HA 0.106 4.441 4.340 -0.008 0.000 0.234 154 R C 0.842 177.113 176.300 -0.050 0.000 0.929 154 R CA 0.502 56.567 56.100 -0.057 0.000 1.084 154 R CB 0.838 31.087 30.300 -0.085 0.000 1.105 154 R HN 0.396 nan 8.270 nan 0.000 0.515 155 G N 0.551 109.326 108.800 -0.042 0.000 2.195 155 G HA2 -0.278 3.677 3.960 -0.008 0.000 0.246 155 G HA3 -0.278 3.677 3.960 -0.008 0.000 0.246 155 G C 0.125 175.012 174.900 -0.022 0.000 0.984 155 G CA 0.095 45.181 45.100 -0.024 0.000 0.633 155 G HN 0.298 nan 8.290 nan 0.000 0.525 156 V N 2.480 122.364 119.914 -0.050 0.000 2.508 156 V HA 0.668 4.783 4.120 -0.008 0.000 0.281 156 V C -1.360 174.721 176.094 -0.022 0.000 1.041 156 V CA -1.143 61.138 62.300 -0.033 0.000 1.016 156 V CB 1.123 32.899 31.823 -0.078 0.000 0.984 156 V HN 0.249 nan 8.190 nan 0.000 0.478 157 P HA 0.328 nan 4.420 nan 0.000 0.278 157 P C 1.028 178.345 177.300 0.029 0.000 1.258 157 P CA 0.138 63.248 63.100 0.017 0.000 0.811 157 P CB 1.494 33.210 31.700 0.026 0.000 1.063 158 G N 1.182 110.000 108.800 0.030 0.000 2.547 158 G HA2 -0.314 3.641 3.960 -0.008 0.000 0.221 158 G HA3 -0.314 3.641 3.960 -0.008 0.000 0.221 158 G C 1.201 176.145 174.900 0.073 0.000 1.140 158 G CA 0.921 46.049 45.100 0.045 0.000 0.760 158 G HN 0.493 nan 8.290 nan 0.000 0.583 159 E N -0.052 120.189 120.200 0.067 0.000 2.219 159 E HA -0.062 4.283 4.350 -0.008 0.000 0.198 159 E C 2.433 179.085 176.600 0.087 0.000 0.998 159 E CA 0.726 57.170 56.400 0.074 0.000 0.818 159 E CB -0.063 29.672 29.700 0.058 0.000 0.741 159 E HN 0.394 nan 8.360 nan 0.000 0.477 160 R N -0.329 120.230 120.500 0.097 0.000 2.393 160 R HA 0.264 4.599 4.340 -0.008 0.000 0.244 160 R C -0.235 176.170 176.300 0.175 0.000 0.920 160 R CA -0.048 56.128 56.100 0.127 0.000 1.076 160 R CB 0.382 30.770 30.300 0.147 0.000 1.119 160 R HN 0.099 nan 8.270 nan 0.000 0.524 161 L N 0.777 122.091 121.223 0.151 0.000 2.342 161 L HA 0.574 4.909 4.340 -0.008 0.000 0.271 161 L C -0.334 176.656 176.870 0.200 0.000 1.008 161 L CA -0.624 54.320 54.840 0.173 0.000 0.818 161 L CB 1.993 44.119 42.059 0.111 0.000 1.296 161 L HN -0.119 nan 8.230 nan 0.000 0.427 162 M N 2.272 122.008 119.600 0.226 0.000 2.484 162 M HA 0.451 4.926 4.480 -0.008 0.000 0.289 162 M C -1.725 174.743 176.300 0.281 0.000 1.206 162 M CA -0.366 55.097 55.300 0.272 0.000 0.892 162 M CB 3.363 36.118 32.600 0.258 0.000 1.712 162 M HN 0.360 nan 8.290 nan 0.000 0.462 163 F N 2.942 122.979 119.950 0.145 0.000 2.529 163 F HA 0.616 5.140 4.527 -0.005 0.000 0.320 163 F C -1.606 174.237 175.800 0.071 0.000 1.118 163 F CA -0.792 57.243 58.000 0.058 0.000 0.915 163 F CB 1.231 40.188 39.000 -0.071 0.000 1.161 163 F HN 0.295 nan 8.300 nan 0.000 0.445 164 L N 5.318 126.497 121.223 -0.074 0.000 2.313 164 L HA 0.793 5.128 4.340 -0.008 0.000 0.283 164 L C -0.664 176.244 176.870 0.063 0.000 1.013 164 L CA -0.275 54.596 54.840 0.050 0.000 0.816 164 L CB 0.814 42.839 42.059 -0.056 0.000 1.236 164 L HN 0.830 nan 8.230 nan 0.000 0.419 165 A N 4.153 127.066 122.820 0.154 0.000 2.532 165 A HA 0.677 4.992 4.320 -0.008 0.000 0.290 165 A C 0.298 177.927 177.584 0.076 0.000 1.143 165 A CA -0.510 51.607 52.037 0.133 0.000 0.728 165 A CB 1.586 20.688 19.000 0.170 0.000 1.317 165 A HN 0.699 nan 8.150 nan 0.000 0.414 166 L N -0.378 120.878 121.223 0.055 0.000 2.130 166 L HA 0.199 4.534 4.340 -0.008 0.000 0.200 166 L C -0.221 176.670 176.870 0.034 0.000 1.075 166 L CA 0.987 55.846 54.840 0.032 0.000 0.768 166 L CB 0.005 42.070 42.059 0.010 0.000 0.933 166 L HN 0.429 nan 8.230 nan 0.000 0.451 167 V N -0.420 119.515 119.914 0.034 0.000 2.709 167 V HA 0.731 4.845 4.120 -0.008 0.000 0.308 167 V C -0.633 175.462 176.094 0.001 0.000 1.062 167 V CA -0.682 61.630 62.300 0.022 0.000 0.901 167 V CB 1.764 33.605 31.823 0.031 0.000 1.003 167 V HN 0.197 nan 8.190 nan 0.000 0.425 168 A N 2.945 125.747 122.820 -0.030 0.000 2.413 168 A HA 1.004 5.319 4.320 -0.008 0.000 0.307 168 A C -0.343 177.199 177.584 -0.069 0.000 1.087 168 A CA -0.316 51.675 52.037 -0.077 0.000 0.750 168 A CB 1.846 20.755 19.000 -0.152 0.000 1.296 168 A HN 1.447 nan 8.150 nan 0.000 0.423 169 A N 1.838 124.613 122.820 -0.076 0.000 2.312 169 A HA 0.730 5.045 4.320 -0.008 0.000 0.326 169 A C -1.988 175.549 177.584 -0.078 0.000 1.172 169 A CA -1.769 50.240 52.037 -0.046 0.000 0.821 169 A CB 0.450 19.438 19.000 -0.021 0.000 1.166 169 A HN 0.469 nan 8.150 nan 0.000 0.493 170 P HA -0.201 nan 4.420 nan 0.000 0.217 170 P C 1.121 178.442 177.300 0.036 0.000 1.148 170 P CA 1.581 64.708 63.100 0.046 0.000 0.828 170 P CB 0.225 32.072 31.700 0.246 0.000 0.783 171 E N -0.649 119.571 120.200 0.034 0.000 2.152 171 E HA -0.069 4.276 4.350 -0.008 0.000 0.192 171 E C 2.231 178.799 176.600 -0.054 0.000 0.983 171 E CA 1.581 57.996 56.400 0.026 0.000 0.818 171 E CB -1.547 28.180 29.700 0.045 0.000 0.758 171 E HN 0.225 nan 8.360 nan 0.000 0.467 172 G N 2.057 110.797 108.800 -0.100 0.000 2.414 172 G HA2 -0.184 3.771 3.960 -0.008 0.000 0.215 172 G HA3 -0.184 3.771 3.960 -0.008 0.000 0.215 172 G C 1.843 176.612 174.900 -0.219 0.000 1.188 172 G CA 1.247 46.249 45.100 -0.163 0.000 0.783 172 G HN 0.198 nan 8.290 nan 0.000 0.537 173 V N 0.833 120.543 119.914 -0.340 0.000 2.453 173 V HA -0.270 3.845 4.120 -0.008 0.000 0.252 173 V C 2.755 178.653 176.094 -0.327 0.000 1.068 173 V CA 2.337 64.330 62.300 -0.511 0.000 1.070 173 V CB -0.531 30.631 31.823 -1.101 0.000 0.664 173 V HN 0.426 nan 8.190 nan 0.000 0.461 174 Q N 0.034 119.726 119.800 -0.180 0.000 2.049 174 Q HA -0.113 4.221 4.340 -0.008 0.000 0.198 174 Q C 2.120 178.108 176.000 -0.020 0.000 0.971 174 Q CA 1.939 57.781 55.803 0.065 0.000 0.833 174 Q CB -0.386 28.452 28.738 0.166 0.000 0.896 174 Q HN 0.451 nan 8.270 nan 0.000 0.434 175 V N 0.608 120.454 119.914 -0.113 0.000 2.295 175 V HA -0.222 3.893 4.120 -0.008 0.000 0.246 175 V C 2.024 178.002 176.094 -0.195 0.000 1.049 175 V CA 1.979 64.146 62.300 -0.222 0.000 1.024 175 V CB -0.781 30.732 31.823 -0.517 0.000 0.648 175 V HN 0.450 nan 8.190 nan 0.000 0.447 176 F N 0.735 120.512 119.950 -0.287 0.000 2.095 176 F HA -0.267 4.256 4.527 -0.007 0.000 0.298 176 F C 2.633 178.342 175.800 -0.151 0.000 1.104 176 F CA 2.410 60.273 58.000 -0.228 0.000 1.232 176 F CB -0.292 38.549 39.000 -0.265 0.000 0.987 176 F HN 0.134 nan 8.300 nan 0.000 0.475 177 Q N 0.143 119.947 119.800 0.007 0.000 2.084 177 Q HA -0.233 4.102 4.340 -0.008 0.000 0.202 177 Q C 1.813 177.740 176.000 -0.121 0.000 0.978 177 Q CA 2.096 57.890 55.803 -0.016 0.000 0.844 177 Q CB -0.246 28.556 28.738 0.107 0.000 0.898 177 Q HN 0.394 nan 8.270 nan 0.000 0.426 178 D N 0.070 120.398 120.400 -0.121 0.000 2.104 178 D HA -0.160 4.475 4.640 -0.008 0.000 0.194 178 D C 1.679 177.835 176.300 -0.240 0.000 0.994 178 D CA 1.529 55.450 54.000 -0.131 0.000 0.830 178 D CB -0.279 40.470 40.800 -0.084 0.000 0.959 178 D HN 0.427 nan 8.370 nan 0.000 0.452 179 A N 0.387 122.965 122.820 -0.404 0.000 1.897 179 A HA -0.095 4.220 4.320 -0.008 0.000 0.215 179 A C 0.624 177.689 177.584 -0.866 0.000 1.181 179 A CA 1.016 52.643 52.037 -0.685 0.000 0.620 179 A CB -0.173 18.286 19.000 -0.901 0.000 0.821 179 A HN 0.282 nan 8.150 nan 0.000 0.443 180 H N -1.257 117.557 119.070 -0.427 0.000 2.607 180 H HA 0.232 4.783 4.556 -0.008 0.000 0.248 180 H C -2.358 172.792 175.328 -0.297 0.000 1.355 180 H CA -1.621 54.186 56.048 -0.402 0.000 1.524 180 H CB 0.595 30.003 29.762 -0.590 0.000 1.563 180 H HN 0.330 nan 8.280 nan 0.000 0.509 181 P HA -0.046 nan 4.420 nan 0.000 0.229 181 P C 0.587 177.907 177.300 0.033 0.000 1.160 181 P CA 0.742 63.830 63.100 -0.020 0.000 0.777 181 P CB 0.670 32.358 31.700 -0.021 0.000 0.814 182 D N -0.678 119.746 120.400 0.040 0.000 2.349 182 D HA 0.071 4.706 4.640 -0.008 0.000 0.214 182 D C 0.251 176.613 176.300 0.103 0.000 1.063 182 D CA 0.213 54.253 54.000 0.067 0.000 0.847 182 D CB 0.583 41.414 40.800 0.052 0.000 0.933 182 D HN 0.031 nan 8.370 nan 0.000 0.513 183 V N 1.780 121.769 119.914 0.125 0.000 2.383 183 V HA 0.132 4.246 4.120 -0.008 0.000 0.275 183 V C 0.582 176.853 176.094 0.295 0.000 1.036 183 V CA -0.760 61.661 62.300 0.202 0.000 0.889 183 V CB 1.418 33.358 31.823 0.194 0.000 0.985 183 V HN -0.177 nan 8.190 nan 0.000 0.459 184 K N 3.879 124.418 120.400 0.232 0.000 2.350 184 K HA 0.409 4.724 4.320 -0.008 0.000 0.279 184 K C -0.679 175.963 176.600 0.071 0.000 1.027 184 K CA -0.331 56.048 56.287 0.153 0.000 0.969 184 K CB 0.764 33.322 32.500 0.097 0.000 0.954 184 K HN 0.425 nan 8.250 nan 0.000 0.474 185 L N 4.251 125.418 121.223 -0.093 0.000 2.376 185 L HA 0.373 4.708 4.340 -0.008 0.000 0.275 185 L C -1.789 174.958 176.870 -0.204 0.000 0.987 185 L CA -0.443 54.304 54.840 -0.155 0.000 0.828 185 L CB 0.777 42.616 42.059 -0.367 0.000 1.249 185 L HN 0.447 nan 8.230 nan 0.000 0.409 186 Y N 3.942 124.329 120.300 0.146 0.000 2.360 186 Y HA 0.785 5.331 4.550 -0.006 0.000 0.337 186 Y C -0.150 175.798 175.900 0.081 0.000 1.039 186 Y CA -0.635 57.553 58.100 0.146 0.000 1.109 186 Y CB 2.161 40.686 38.460 0.108 0.000 1.201 186 Y HN 0.403 nan 8.280 nan 0.000 0.458 187 V N 1.605 121.659 119.914 0.233 0.000 3.012 187 V HA 0.522 4.637 4.120 -0.008 0.000 0.307 187 V C 0.174 176.339 176.094 0.118 0.000 1.166 187 V CA -0.447 61.926 62.300 0.121 0.000 0.974 187 V CB 2.156 34.003 31.823 0.039 0.000 1.040 187 V HN 0.907 nan 8.190 nan 0.000 0.428 188 A N 3.084 125.952 122.820 0.080 0.000 1.935 188 A HA 0.394 4.709 4.320 -0.008 0.000 0.214 188 A C 0.951 178.574 177.584 0.065 0.000 1.178 188 A CA 1.214 53.293 52.037 0.070 0.000 0.640 188 A CB 0.091 19.117 19.000 0.044 0.000 0.825 188 A HN 1.044 nan 8.150 nan 0.000 0.447 189 S N -1.280 114.450 115.700 0.049 0.000 2.543 189 S HA 0.489 4.954 4.470 -0.008 0.000 0.271 189 S C -1.548 173.068 174.600 0.026 0.000 1.148 189 S CA -0.616 57.610 58.200 0.043 0.000 0.914 189 S CB 1.198 64.421 63.200 0.038 0.000 1.096 189 S HN 0.694 nan 8.310 nan 0.000 0.471 190 L N 4.443 125.684 121.223 0.030 0.000 2.282 190 L HA 0.586 4.921 4.340 -0.008 0.000 0.287 190 L C -0.156 176.732 176.870 0.030 0.000 1.075 190 L CA 0.217 55.068 54.840 0.018 0.000 0.839 190 L CB 0.070 42.152 42.059 0.038 0.000 1.219 190 L HN 0.653 nan 8.230 nan 0.000 0.434 191 D N 1.164 121.572 120.400 0.014 0.000 2.376 191 D HA 0.200 4.834 4.640 -0.008 0.000 0.268 191 D C 1.156 177.474 176.300 0.031 0.000 1.252 191 D CA 0.674 54.682 54.000 0.013 0.000 1.041 191 D CB 1.030 41.822 40.800 -0.013 0.000 1.109 191 D HN 0.587 nan 8.370 nan 0.000 0.552 192 S N -1.390 114.324 115.700 0.023 0.000 2.444 192 S HA 0.012 4.476 4.470 -0.008 0.000 0.223 192 S C 0.534 175.239 174.600 0.176 0.000 1.054 192 S CA 0.528 58.799 58.200 0.118 0.000 0.947 192 S CB -0.113 63.212 63.200 0.209 0.000 0.850 192 S HN 0.667 nan 8.310 nan 0.000 0.527 193 H N -1.112 117.986 119.070 0.047 0.000 2.918 193 H HA 0.563 5.114 4.556 -0.008 0.000 0.303 193 H C -1.536 173.823 175.328 0.052 0.000 1.380 193 H CA -1.094 54.982 56.048 0.047 0.000 1.134 193 H CB 0.400 30.188 29.762 0.043 0.000 1.842 193 H HN 0.277 nan 8.280 nan 0.000 0.533 194 L N 1.473 122.774 121.223 0.130 0.000 2.344 194 L HA 0.230 4.565 4.340 -0.008 0.000 0.272 194 L C 0.378 177.363 176.870 0.193 0.000 1.035 194 L CA -0.806 54.084 54.840 0.084 0.000 0.807 194 L CB 1.466 43.570 42.059 0.074 0.000 1.237 194 L HN 0.716 nan 8.230 nan 0.000 0.442 195 D N -0.468 120.025 120.400 0.155 0.000 2.511 195 D HA 0.026 4.661 4.640 -0.008 0.000 0.276 195 D C 0.291 176.657 176.300 0.109 0.000 1.220 195 D CA -0.428 53.685 54.000 0.187 0.000 1.077 195 D CB 0.520 41.447 40.800 0.212 0.000 1.126 195 D HN 0.367 nan 8.370 nan 0.000 0.583 196 D N -1.432 119.003 120.400 0.059 0.000 2.264 196 D HA -0.121 4.514 4.640 -0.008 0.000 0.208 196 D C 0.999 177.172 176.300 -0.211 0.000 0.966 196 D CA 0.991 54.934 54.000 -0.094 0.000 0.864 196 D CB -0.086 40.612 40.800 -0.169 0.000 0.933 196 D HN 0.457 nan 8.370 nan 0.000 0.499 197 H N -0.371 118.729 119.070 0.050 0.000 2.520 197 H HA 0.421 4.972 4.556 -0.008 0.000 0.284 197 H C 0.954 176.176 175.328 -0.176 0.000 1.037 197 H CA 0.438 56.473 56.048 -0.021 0.000 1.168 197 H CB 0.679 30.489 29.762 0.080 0.000 1.497 197 H HN -0.007 nan 8.280 nan 0.000 0.547 198 A N 0.317 123.127 122.820 -0.017 0.000 2.847 198 A HA -0.276 4.039 4.320 -0.008 0.000 0.263 198 A C -0.589 176.928 177.584 -0.113 0.000 1.391 198 A CA 0.550 52.549 52.037 -0.063 0.000 0.866 198 A CB -2.813 16.137 19.000 -0.084 0.000 1.057 198 A HN 0.360 nan 8.150 nan 0.000 0.673 199 Y N -0.642 119.704 120.300 0.076 0.000 2.304 199 Y HA 0.547 5.092 4.550 -0.009 0.000 0.328 199 Y C 1.172 177.071 175.900 -0.002 0.000 1.123 199 Y CA -0.485 57.640 58.100 0.041 0.000 1.218 199 Y CB 0.548 39.032 38.460 0.040 0.000 1.207 199 Y HN 0.348 nan 8.280 nan 0.000 0.495 200 I N 4.025 124.692 120.570 0.162 0.000 2.668 200 I HA 0.029 4.194 4.170 -0.008 0.000 0.285 200 I C -0.485 175.617 176.117 -0.025 0.000 1.168 200 I CA 0.196 61.518 61.300 0.036 0.000 1.424 200 I CB 0.018 38.040 38.000 0.036 0.000 1.377 200 I HN 0.200 nan 8.210 nan 0.000 0.560 201 V N 8.652 128.459 119.914 -0.179 0.000 2.459 201 V HA 0.222 4.337 4.120 -0.008 0.000 0.295 201 V C -1.635 174.336 176.094 -0.204 0.000 1.029 201 V CA -1.200 60.950 62.300 -0.251 0.000 0.874 201 V CB 1.589 33.087 31.823 -0.541 0.000 0.985 201 V HN 0.601 nan 8.190 nan 0.000 0.438 202 P HA 0.054 nan 4.420 nan 0.000 0.221 202 P C 1.070 178.353 177.300 -0.028 0.000 1.150 202 P CA 1.510 64.585 63.100 -0.043 0.000 0.800 202 P CB 0.100 31.793 31.700 -0.011 0.000 0.787 203 G N 0.023 108.814 108.800 -0.015 0.000 2.574 203 G HA2 -0.284 3.671 3.960 -0.008 0.000 0.282 203 G HA3 -0.284 3.671 3.960 -0.008 0.000 0.282 203 G C 0.265 175.183 174.900 0.030 0.000 1.257 203 G CA 0.327 45.435 45.100 0.014 0.000 0.956 203 G HN 0.322 nan 8.290 nan 0.000 0.560 204 L N 1.052 122.303 121.223 0.046 0.000 3.360 204 L HA 0.560 4.894 4.340 -0.008 0.000 0.303 204 L C 1.335 178.197 176.870 -0.013 0.000 1.218 204 L CA 0.563 55.452 54.840 0.080 0.000 1.059 204 L CB 0.167 42.353 42.059 0.212 0.000 1.468 204 L HN 2.238 nan 8.230 nan 0.000 0.614 205 G N 0.846 109.595 108.800 -0.084 0.000 2.615 205 G HA2 -0.256 3.699 3.960 -0.008 0.000 0.218 205 G HA3 -0.256 3.699 3.960 -0.008 0.000 0.218 205 G C -0.716 174.071 174.900 -0.188 0.000 1.339 205 G CA -0.235 44.718 45.100 -0.244 0.000 0.884 205 G HN 0.199 nan 8.290 nan 0.000 0.559 206 D N 1.489 121.726 120.400 -0.273 0.000 2.342 206 D HA 0.414 5.049 4.640 -0.008 0.000 0.260 206 D C 1.692 177.979 176.300 -0.022 0.000 1.278 206 D CA 0.765 54.766 54.000 0.001 0.000 0.910 206 D CB 0.889 41.702 40.800 0.023 0.000 1.079 206 D HN 0.885 nan 8.370 nan 0.000 0.496 207 A N 4.377 127.237 122.820 0.065 0.000 1.884 207 A HA -0.209 4.106 4.320 -0.008 0.000 0.219 207 A C 2.095 179.634 177.584 -0.077 0.000 1.197 207 A CA 2.135 54.196 52.037 0.041 0.000 0.637 207 A CB -1.109 17.965 19.000 0.122 0.000 0.827 207 A HN 0.683 nan 8.150 nan 0.000 0.450 208 G N -0.492 108.319 108.800 0.017 0.000 2.476 208 G HA2 -0.298 3.657 3.960 -0.008 0.000 0.218 208 G HA3 -0.298 3.657 3.960 -0.008 0.000 0.218 208 G C 1.134 176.018 174.900 -0.026 0.000 1.164 208 G CA 1.374 46.511 45.100 0.060 0.000 0.768 208 G HN 0.486 nan 8.290 nan 0.000 0.560 209 D N 0.136 120.522 120.400 -0.023 0.000 2.178 209 D HA -0.037 4.598 4.640 -0.008 0.000 0.201 209 D C 2.658 178.839 176.300 -0.198 0.000 0.980 209 D CA 0.634 54.596 54.000 -0.064 0.000 0.842 209 D CB -0.126 40.632 40.800 -0.071 0.000 0.948 209 D HN 0.296 nan 8.370 nan 0.000 0.472 210 R N -0.381 119.900 120.500 -0.365 0.000 2.210 210 R HA 0.184 4.519 4.340 -0.008 0.000 0.203 210 R C 2.134 178.092 176.300 -0.571 0.000 1.010 210 R CA 0.143 55.864 56.100 -0.631 0.000 1.008 210 R CB 0.161 29.756 30.300 -1.175 0.000 0.923 210 R HN 0.234 nan 8.270 nan 0.000 0.469 211 L N -0.739 120.181 121.223 -0.506 0.000 2.202 211 L HA 0.055 4.390 4.340 -0.008 0.000 0.205 211 L C 0.828 177.411 176.870 -0.479 0.000 1.083 211 L CA 0.939 55.447 54.840 -0.554 0.000 0.790 211 L CB 0.141 41.573 42.059 -1.046 0.000 0.942 211 L HN 0.074 nan 8.230 nan 0.000 0.452 212 F N -0.468 119.491 119.950 0.014 0.000 2.688 212 F HA 0.525 5.045 4.527 -0.013 0.000 0.310 212 F C 1.136 176.933 175.800 -0.005 0.000 1.098 212 F CA -0.324 57.686 58.000 0.016 0.000 1.228 212 F CB -0.283 38.734 39.000 0.029 0.000 1.042 212 F HN 0.018 nan 8.300 nan 0.000 0.557 213 G N 0.000 108.839 108.800 0.065 0.000 5.446 213 G HA2 0.000 3.955 3.960 -0.008 0.000 0.244 213 G HA3 0.000 3.955 3.960 -0.008 0.000 0.244 213 G CA 0.000 45.114 45.100 0.024 0.000 0.502 213 G HN 0.000 nan 8.290 nan 0.000 0.925