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 2i79_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEYELLIREA EPKDAAELVA FLNRVSLETD FTSLDGDGIL LTSEEMEIFL DATA SEQUENCE NKQASSDNQI TLLAFLNGKI AGIVNITADQ RKRVRHIGDL FIVIGKRYWN DATA SEQUENCE NGLGSLLLEE AIEWAQASGI LRRLQLTVQT RNQAAVHLYQ KHGFVIEGSQ DATA SEQUENCE ERGAYIEEGK FIDVYLMGKL I VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.363 176.300 0.106 0.000 1.140 1 M CA 0.000 55.360 55.300 0.100 0.000 0.988 1 M CB 0.000 32.660 32.600 0.100 0.000 1.302 2 E N 4.452 124.738 120.200 0.143 0.000 2.278 2 E HA 0.685 5.035 4.350 0.001 0.000 0.272 2 E C -2.177 174.541 176.600 0.198 0.000 0.890 2 E CA -0.442 56.011 56.400 0.087 0.000 0.770 2 E CB 1.786 31.516 29.700 0.049 0.000 1.212 2 E HN 0.600 nan 8.360 nan 0.000 0.415 3 Y N 0.619 120.938 120.300 0.031 0.000 2.713 3 Y HA 0.515 5.065 4.550 0.000 0.000 0.335 3 Y C -1.622 174.293 175.900 0.024 0.000 1.222 3 Y CA -1.161 56.960 58.100 0.035 0.000 1.061 3 Y CB 1.147 39.633 38.460 0.043 0.000 1.314 3 Y HN 0.378 nan 8.280 nan 0.000 0.453 4 E N 1.768 122.081 120.200 0.189 0.000 2.199 4 E HA 0.586 4.937 4.350 0.001 0.000 0.265 4 E C -2.263 174.475 176.600 0.231 0.000 0.882 4 E CA -1.026 55.436 56.400 0.104 0.000 0.759 4 E CB 1.935 31.667 29.700 0.054 0.000 1.148 4 E HN 0.710 nan 8.360 nan 0.000 0.412 5 L N 5.591 126.938 121.223 0.207 0.000 2.362 5 L HA 0.544 4.885 4.340 0.001 0.000 0.275 5 L C -1.980 174.959 176.870 0.115 0.000 0.998 5 L CA -0.830 54.123 54.840 0.188 0.000 0.820 5 L CB 1.602 43.811 42.059 0.250 0.000 1.270 5 L HN 0.586 nan 8.230 nan 0.000 0.415 6 L N 6.105 127.405 121.223 0.127 0.000 2.381 6 L HA 0.674 5.014 4.340 0.001 0.000 0.274 6 L C -1.409 175.557 176.870 0.159 0.000 0.988 6 L CA -0.136 54.776 54.840 0.120 0.000 0.824 6 L CB 1.641 43.741 42.059 0.068 0.000 1.263 6 L HN 0.565 nan 8.230 nan 0.000 0.410 7 I N 5.703 126.333 120.570 0.099 0.000 2.406 7 I HA 0.640 4.810 4.170 0.001 0.000 0.290 7 I C -0.438 175.725 176.117 0.077 0.000 0.999 7 I CA -0.567 60.779 61.300 0.075 0.000 1.124 7 I CB 1.398 39.416 38.000 0.030 0.000 1.289 7 I HN 0.754 nan 8.210 nan 0.000 0.441 8 R N 3.373 123.927 120.500 0.091 0.000 2.712 8 R HA 0.409 4.749 4.340 0.001 0.000 0.272 8 R C -1.203 175.123 176.300 0.044 0.000 1.032 8 R CA -1.007 55.133 56.100 0.066 0.000 0.874 8 R CB 1.191 31.534 30.300 0.072 0.000 1.256 8 R HN 0.434 nan 8.270 nan 0.000 0.468 9 E N 1.011 121.216 120.200 0.007 0.000 2.452 9 E HA 0.231 4.581 4.350 0.001 0.000 0.261 9 E C -0.309 176.298 176.600 0.011 0.000 0.987 9 E CA 0.148 56.528 56.400 -0.033 0.000 0.926 9 E CB 0.766 30.432 29.700 -0.057 0.000 0.934 9 E HN 0.591 nan 8.360 nan 0.000 0.452 10 A N 4.605 127.423 122.820 -0.003 0.000 2.498 10 A HA 0.101 4.421 4.320 0.001 0.000 0.239 10 A C -0.291 177.307 177.584 0.023 0.000 1.068 10 A CA 0.168 52.227 52.037 0.037 0.000 0.766 10 A CB 0.354 19.373 19.000 0.031 0.000 1.003 10 A HN 0.734 nan 8.150 nan 0.000 0.497 11 E N 2.582 122.812 120.200 0.051 0.000 2.263 11 E HA 0.352 4.702 4.350 0.001 0.000 0.264 11 E C -1.843 174.782 176.600 0.041 0.000 0.923 11 E CA -1.957 54.461 56.400 0.031 0.000 0.802 11 E CB 1.503 31.219 29.700 0.026 0.000 1.228 11 E HN 0.412 nan 8.360 nan 0.000 0.417 12 P HA -0.305 nan 4.420 nan 0.000 0.217 12 P C 0.913 178.241 177.300 0.047 0.000 1.148 12 P CA 1.705 64.827 63.100 0.037 0.000 0.834 12 P CB 0.071 31.786 31.700 0.024 0.000 0.783 13 K N -0.292 120.133 120.400 0.042 0.000 2.281 13 K HA -0.141 4.180 4.320 0.001 0.000 0.203 13 K C 1.226 177.866 176.600 0.067 0.000 1.046 13 K CA 1.566 57.879 56.287 0.044 0.000 0.938 13 K CB -0.754 31.763 32.500 0.028 0.000 0.737 13 K HN 0.049 nan 8.250 nan 0.000 0.458 14 D N 1.211 121.666 120.400 0.091 0.000 2.363 14 D HA 0.033 4.673 4.640 0.001 0.000 0.220 14 D C 1.816 178.182 176.300 0.110 0.000 0.994 14 D CA 0.818 54.896 54.000 0.129 0.000 0.890 14 D CB 0.151 41.053 40.800 0.170 0.000 0.906 14 D HN 0.404 nan 8.370 nan 0.000 0.530 15 A N 1.575 124.451 122.820 0.093 0.000 1.903 15 A HA -0.217 4.103 4.320 0.001 0.000 0.219 15 A C 2.367 180.002 177.584 0.085 0.000 1.191 15 A CA 2.403 54.495 52.037 0.092 0.000 0.638 15 A CB -0.669 18.379 19.000 0.079 0.000 0.823 15 A HN 0.287 nan 8.150 nan 0.000 0.451 16 A N -0.666 122.200 122.820 0.077 0.000 1.873 16 A HA -0.122 4.199 4.320 0.001 0.000 0.215 16 A C 1.928 179.562 177.584 0.083 0.000 1.186 16 A CA 1.611 53.689 52.037 0.069 0.000 0.616 16 A CB -0.517 18.518 19.000 0.059 0.000 0.823 16 A HN 0.637 nan 8.150 nan 0.000 0.442 17 E N -0.733 119.526 120.200 0.099 0.000 2.106 17 E HA -0.154 4.197 4.350 0.001 0.000 0.192 17 E C 1.892 178.569 176.600 0.128 0.000 0.984 17 E CA 1.077 57.545 56.400 0.115 0.000 0.806 17 E CB -0.197 29.585 29.700 0.136 0.000 0.750 17 E HN 0.469 nan 8.360 nan 0.000 0.458 18 L N 0.560 121.853 121.223 0.117 0.000 2.093 18 L HA -0.117 4.223 4.340 0.001 0.000 0.208 18 L C 2.123 179.087 176.870 0.158 0.000 1.085 18 L CA 1.294 56.219 54.840 0.142 0.000 0.755 18 L CB -0.288 41.842 42.059 0.120 0.000 0.904 18 L HN -0.047 nan 8.230 nan 0.000 0.435 19 V N 0.130 120.107 119.914 0.105 0.000 2.343 19 V HA -0.302 3.818 4.120 0.001 0.000 0.247 19 V C 2.810 178.945 176.094 0.068 0.000 1.051 19 V CA 1.639 63.979 62.300 0.067 0.000 1.036 19 V CB -1.333 30.516 31.823 0.043 0.000 0.654 19 V HN 0.603 nan 8.190 nan 0.000 0.451 20 A N -0.405 122.470 122.820 0.091 0.000 1.877 20 A HA -0.261 4.060 4.320 0.001 0.000 0.216 20 A C 2.125 179.771 177.584 0.103 0.000 1.186 20 A CA 2.145 54.233 52.037 0.085 0.000 0.620 20 A CB -0.758 18.299 19.000 0.096 0.000 0.822 20 A HN 0.539 nan 8.150 nan 0.000 0.443 21 F N 0.443 120.404 119.950 0.018 0.000 2.134 21 F HA -0.107 4.420 4.527 0.000 0.000 0.299 21 F C 1.825 177.644 175.800 0.032 0.000 1.097 21 F CA 1.656 59.667 58.000 0.019 0.000 1.264 21 F CB -0.277 38.720 39.000 -0.004 0.000 1.001 21 F HN 0.131 nan 8.300 nan 0.000 0.479 22 L N -0.030 121.156 121.223 -0.062 0.000 2.156 22 L HA -0.183 4.157 4.340 0.001 0.000 0.208 22 L C 2.038 178.821 176.870 -0.145 0.000 1.095 22 L CA 1.534 56.291 54.840 -0.139 0.000 0.770 22 L CB -0.817 41.250 42.059 0.014 0.000 0.914 22 L HN 0.175 nan 8.230 nan 0.000 0.439 23 N N -0.379 118.268 118.700 -0.089 0.000 2.188 23 N HA -0.207 4.534 4.740 0.001 0.000 0.184 23 N C 1.928 177.375 175.510 -0.105 0.000 1.018 23 N CA 0.776 53.781 53.050 -0.075 0.000 0.858 23 N CB -0.041 38.423 38.487 -0.038 0.000 0.989 23 N HN 0.220 nan 8.380 nan 0.000 0.426 24 R N 1.202 121.618 120.500 -0.141 0.000 2.070 24 R HA -0.121 4.219 4.340 0.001 0.000 0.233 24 R C 2.113 178.293 176.300 -0.200 0.000 1.137 24 R CA 1.790 57.799 56.100 -0.151 0.000 0.945 24 R CB -0.364 29.861 30.300 -0.126 0.000 0.845 24 R HN 0.211 nan 8.270 nan 0.000 0.430 25 V N -0.399 119.315 119.914 -0.335 0.000 2.626 25 V HA -0.117 4.003 4.120 0.001 0.000 0.252 25 V C 2.169 178.199 176.094 -0.107 0.000 1.067 25 V CA 1.792 63.943 62.300 -0.249 0.000 1.081 25 V CB -0.642 30.957 31.823 -0.372 0.000 0.686 25 V HN 0.506 nan 8.190 nan 0.000 0.468 26 S N 0.629 116.270 115.700 -0.099 0.000 2.469 26 S HA -0.004 4.466 4.470 0.001 0.000 0.238 26 S C 1.716 176.287 174.600 -0.049 0.000 0.998 26 S CA 1.716 59.890 58.200 -0.044 0.000 0.957 26 S CB -0.705 62.467 63.200 -0.046 0.000 0.764 26 S HN 0.653 nan 8.310 nan 0.000 0.514 27 L N 0.064 121.246 121.223 -0.070 0.000 2.554 27 L HA 0.311 4.651 4.340 0.001 0.000 0.225 27 L C 2.433 179.254 176.870 -0.081 0.000 1.104 27 L CA 0.333 55.130 54.840 -0.072 0.000 0.866 27 L CB -0.153 41.862 42.059 -0.074 0.000 1.047 27 L HN 0.300 nan 8.230 nan 0.000 0.468 28 E N -0.109 120.043 120.200 -0.081 0.000 2.170 28 E HA -0.020 4.330 4.350 0.001 0.000 0.191 28 E C 0.722 177.284 176.600 -0.063 0.000 0.981 28 E CA 1.064 57.408 56.400 -0.094 0.000 0.830 28 E CB 0.430 30.059 29.700 -0.117 0.000 0.775 28 E HN 0.424 nan 8.360 nan 0.000 0.470 29 T N -1.009 113.525 114.554 -0.033 0.000 2.841 29 T HA 0.210 4.561 4.350 0.001 0.000 0.296 29 T C -0.951 173.663 174.700 -0.143 0.000 1.166 29 T CA -0.894 61.134 62.100 -0.120 0.000 1.007 29 T CB 1.781 70.639 68.868 -0.016 0.000 1.253 29 T HN -0.094 nan 8.240 nan 0.000 0.511 30 D N -0.023 120.204 120.400 -0.288 0.000 2.643 30 D HA 0.210 4.851 4.640 0.001 0.000 0.244 30 D C 0.240 176.493 176.300 -0.078 0.000 1.257 30 D CA -0.640 53.262 54.000 -0.162 0.000 0.831 30 D CB -0.462 40.239 40.800 -0.164 0.000 1.043 30 D HN 0.362 nan 8.370 nan 0.000 0.488 31 F N 1.425 121.408 119.950 0.055 0.000 2.710 31 F HA 0.126 4.653 4.527 0.001 0.000 0.298 31 F C 1.481 177.323 175.800 0.069 0.000 1.137 31 F CA 0.122 58.153 58.000 0.050 0.000 1.444 31 F CB -0.124 38.903 39.000 0.045 0.000 1.111 31 F HN 0.041 nan 8.300 nan 0.000 0.580 32 T N -4.203 110.507 114.554 0.260 0.000 2.773 32 T HA 0.313 4.663 4.350 0.001 0.000 0.278 32 T C 1.211 175.999 174.700 0.147 0.000 1.011 32 T CA 0.020 62.261 62.100 0.235 0.000 1.014 32 T CB 1.313 70.399 68.868 0.364 0.000 1.293 32 T HN -0.064 nan 8.240 nan 0.000 0.554 33 S N -0.232 115.536 115.700 0.113 0.000 2.481 33 S HA 0.122 4.593 4.470 0.001 0.000 0.231 33 S C 0.947 175.559 174.600 0.020 0.000 0.996 33 S CA -0.193 58.036 58.200 0.049 0.000 0.942 33 S CB -0.993 62.214 63.200 0.011 0.000 0.768 33 S HN 0.614 nan 8.310 nan 0.000 0.520 34 L N 3.200 124.442 121.223 0.031 0.000 2.540 34 L HA 0.186 4.527 4.340 0.001 0.000 0.276 34 L C 0.390 177.267 176.870 0.011 0.000 1.212 34 L CA 0.065 54.914 54.840 0.014 0.000 0.893 34 L CB -0.061 42.028 42.059 0.049 0.000 1.138 34 L HN 0.499 nan 8.230 nan 0.000 0.491 35 D N 1.296 121.689 120.400 -0.011 0.000 2.781 35 D HA 0.250 4.890 4.640 0.001 0.000 0.295 35 D C 0.930 177.212 176.300 -0.030 0.000 1.143 35 D CA -0.129 53.859 54.000 -0.020 0.000 1.076 35 D CB 0.689 41.480 40.800 -0.015 0.000 1.444 35 D HN 0.316 nan 8.370 nan 0.000 0.567 36 G N -0.776 108.004 108.800 -0.035 0.000 2.462 36 G HA2 -0.249 3.711 3.960 0.001 0.000 0.220 36 G HA3 -0.249 3.711 3.960 0.001 0.000 0.220 36 G C 0.812 175.693 174.900 -0.033 0.000 1.121 36 G CA 0.922 46.000 45.100 -0.037 0.000 0.758 36 G HN 0.505 nan 8.290 nan 0.000 0.559 37 D N 0.360 120.743 120.400 -0.028 0.000 2.309 37 D HA 0.229 4.869 4.640 0.001 0.000 0.212 37 D C 1.819 178.100 176.300 -0.032 0.000 0.968 37 D CA 1.213 55.197 54.000 -0.027 0.000 0.882 37 D CB -0.142 40.644 40.800 -0.023 0.000 0.918 37 D HN 0.550 nan 8.370 nan 0.000 0.503 38 G N 0.120 108.898 108.800 -0.037 0.000 2.681 38 G HA2 -0.314 3.646 3.960 0.001 0.000 0.220 38 G HA3 -0.314 3.646 3.960 0.001 0.000 0.220 38 G C 0.616 175.486 174.900 -0.050 0.000 1.353 38 G CA -0.195 44.879 45.100 -0.043 0.000 0.872 38 G HN 0.221 nan 8.290 nan 0.000 0.557 39 I N 0.413 120.950 120.570 -0.055 0.000 2.676 39 I HA 0.215 4.385 4.170 0.001 0.000 0.259 39 I C 1.764 177.836 176.117 -0.075 0.000 1.194 39 I CA 1.464 62.719 61.300 -0.075 0.000 1.473 39 I CB -0.370 37.587 38.000 -0.073 0.000 1.096 39 I HN 0.895 nan 8.210 nan 0.000 0.443 40 L N -0.689 120.502 121.223 -0.053 0.000 4.089 40 L HA -0.232 4.108 4.340 0.001 0.000 0.408 40 L C -0.587 176.256 176.870 -0.045 0.000 1.184 40 L CA 0.013 54.826 54.840 -0.046 0.000 0.947 40 L CB -2.029 40.001 42.059 -0.049 0.000 2.066 40 L HN 0.116 nan 8.230 nan 0.000 0.851 41 L N -0.275 120.922 121.223 -0.043 0.000 2.410 41 L HA 0.511 4.852 4.340 0.001 0.000 0.270 41 L C 0.819 177.680 176.870 -0.014 0.000 0.983 41 L CA -0.428 54.391 54.840 -0.035 0.000 0.822 41 L CB 2.197 44.221 42.059 -0.059 0.000 1.285 41 L HN 0.147 nan 8.230 nan 0.000 0.409 42 T N -1.458 113.094 114.554 -0.002 0.000 2.828 42 T HA 0.120 4.470 4.350 0.001 0.000 0.290 42 T C 1.187 175.899 174.700 0.020 0.000 1.019 42 T CA -0.485 61.620 62.100 0.008 0.000 1.031 42 T CB 1.290 70.164 68.868 0.010 0.000 1.001 42 T HN 0.537 nan 8.240 nan 0.000 0.531 43 S N 0.842 116.558 115.700 0.027 0.000 2.383 43 S HA -0.127 4.344 4.470 0.001 0.000 0.229 43 S C 1.950 176.575 174.600 0.042 0.000 1.030 43 S CA 1.578 59.801 58.200 0.038 0.000 1.002 43 S CB -0.511 62.712 63.200 0.038 0.000 0.829 43 S HN 0.824 nan 8.310 nan 0.000 0.467 44 E N 1.361 121.582 120.200 0.034 0.000 2.047 44 E HA -0.088 4.262 4.350 0.001 0.000 0.191 44 E C 2.056 178.681 176.600 0.042 0.000 0.987 44 E CA 1.018 57.439 56.400 0.035 0.000 0.799 44 E CB -0.246 29.470 29.700 0.026 0.000 0.752 44 E HN 0.559 nan 8.360 nan 0.000 0.449 45 E N -0.186 120.036 120.200 0.038 0.000 2.153 45 E HA -0.198 4.153 4.350 0.001 0.000 0.194 45 E C 1.893 178.538 176.600 0.075 0.000 0.988 45 E CA 1.093 57.520 56.400 0.045 0.000 0.811 45 E CB -0.115 29.598 29.700 0.023 0.000 0.746 45 E HN 0.147 nan 8.360 nan 0.000 0.466 46 M N 1.065 120.709 119.600 0.073 0.000 2.175 46 M HA -0.146 4.334 4.480 0.001 0.000 0.264 46 M C 1.859 178.256 176.300 0.162 0.000 1.063 46 M CA 1.599 56.972 55.300 0.121 0.000 1.119 46 M CB 0.039 32.695 32.600 0.093 0.000 1.377 46 M HN -0.048 nan 8.290 nan 0.000 0.415 47 E N -0.128 120.135 120.200 0.104 0.000 2.118 47 E HA -0.210 4.141 4.350 0.001 0.000 0.195 47 E C 1.854 178.499 176.600 0.075 0.000 0.992 47 E CA 1.770 58.219 56.400 0.081 0.000 0.804 47 E CB -0.243 29.491 29.700 0.057 0.000 0.741 47 E HN 0.633 nan 8.360 nan 0.000 0.458 48 I N 0.164 120.784 120.570 0.085 0.000 2.076 48 I HA -0.276 3.895 4.170 0.001 0.000 0.237 48 I C 2.202 178.376 176.117 0.096 0.000 1.059 48 I CA 1.193 62.539 61.300 0.076 0.000 1.317 48 I CB -0.418 37.628 38.000 0.077 0.000 1.037 48 I HN 0.183 nan 8.210 nan 0.000 0.398 49 F N 1.501 121.454 119.950 0.005 0.000 2.085 49 F HA -0.298 4.230 4.527 0.000 0.000 0.299 49 F C 2.204 178.006 175.800 0.003 0.000 1.096 49 F CA 1.835 59.836 58.000 0.002 0.000 1.227 49 F CB -0.370 38.630 39.000 -0.001 0.000 0.983 49 F HN -0.071 nan 8.300 nan 0.000 0.482 50 L N -0.129 121.081 121.223 -0.021 0.000 2.093 50 L HA -0.226 4.115 4.340 0.001 0.000 0.208 50 L C 2.312 179.098 176.870 -0.140 0.000 1.085 50 L CA 1.054 55.824 54.840 -0.116 0.000 0.755 50 L CB -0.833 41.250 42.059 0.040 0.000 0.904 50 L HN 0.194 nan 8.230 nan 0.000 0.435 51 N N 0.503 119.157 118.700 -0.076 0.000 2.069 51 N HA -0.192 4.548 4.740 0.001 0.000 0.191 51 N C 1.765 177.216 175.510 -0.099 0.000 1.031 51 N CA 1.298 54.311 53.050 -0.062 0.000 0.852 51 N CB -0.173 38.300 38.487 -0.023 0.000 1.018 51 N HN 0.311 nan 8.380 nan 0.000 0.423 52 K N 0.819 121.140 120.400 -0.132 0.000 2.020 52 K HA -0.136 4.184 4.320 0.001 0.000 0.212 52 K C 2.049 178.529 176.600 -0.199 0.000 1.050 52 K CA 1.145 57.345 56.287 -0.146 0.000 0.929 52 K CB -0.044 32.366 32.500 -0.151 0.000 0.714 52 K HN 0.192 nan 8.250 nan 0.000 0.443 53 Q N -0.124 119.457 119.800 -0.364 0.000 2.077 53 Q HA -0.170 4.170 4.340 0.001 0.000 0.206 53 Q C 2.163 178.049 176.000 -0.190 0.000 0.989 53 Q CA 1.841 57.440 55.803 -0.340 0.000 0.853 53 Q CB -0.420 28.022 28.738 -0.493 0.000 0.907 53 Q HN 0.361 nan 8.270 nan 0.000 0.418 54 A N 0.591 123.320 122.820 -0.152 0.000 1.969 54 A HA -0.127 4.193 4.320 0.001 0.000 0.218 54 A C 2.209 179.777 177.584 -0.026 0.000 1.169 54 A CA 1.895 53.886 52.037 -0.077 0.000 0.635 54 A CB -0.422 18.544 19.000 -0.057 0.000 0.810 54 A HN 0.386 nan 8.150 nan 0.000 0.445 55 S N -1.139 114.539 115.700 -0.035 0.000 2.593 55 S HA 0.146 4.617 4.470 0.001 0.000 0.217 55 S C 0.754 175.362 174.600 0.013 0.000 0.966 55 S CA 0.642 58.839 58.200 -0.006 0.000 0.914 55 S CB -0.419 62.773 63.200 -0.014 0.000 0.776 55 S HN 0.451 nan 8.310 nan 0.000 0.523 56 S N 1.084 116.792 115.700 0.014 0.000 2.489 56 S HA 0.392 4.863 4.470 0.001 0.000 0.291 56 S C 0.319 174.994 174.600 0.125 0.000 1.151 56 S CA -0.405 57.822 58.200 0.046 0.000 1.082 56 S CB 1.245 64.454 63.200 0.015 0.000 1.019 56 S HN 0.518 nan 8.310 nan 0.000 0.492 57 D N 2.475 122.955 120.400 0.134 0.000 2.350 57 D HA 0.002 4.642 4.640 0.001 0.000 0.213 57 D C 0.808 177.258 176.300 0.250 0.000 1.031 57 D CA 0.268 54.376 54.000 0.180 0.000 0.861 57 D CB -0.184 40.666 40.800 0.083 0.000 0.926 57 D HN 0.551 nan 8.370 nan 0.000 0.520 58 N N -0.182 118.673 118.700 0.258 0.000 2.197 58 N HA 0.036 4.776 4.740 0.001 0.000 0.228 58 N C -0.388 175.344 175.510 0.370 0.000 1.212 58 N CA -0.252 52.975 53.050 0.296 0.000 0.883 58 N CB 0.277 38.850 38.487 0.144 0.000 1.107 58 N HN 0.156 nan 8.380 nan 0.000 0.519 59 Q N 0.278 120.263 119.800 0.309 0.000 2.451 59 Q HA 0.653 4.993 4.340 0.001 0.000 0.281 59 Q C -1.413 174.437 176.000 -0.250 0.000 1.099 59 Q CA -0.826 55.018 55.803 0.069 0.000 0.806 59 Q CB 3.132 31.872 28.738 0.003 0.000 1.419 59 Q HN 0.226 nan 8.270 nan 0.000 0.427 60 I N -0.252 120.079 120.570 -0.400 0.000 2.828 60 I HA 0.313 4.484 4.170 0.001 0.000 0.295 60 I C -1.673 174.257 176.117 -0.312 0.000 1.459 60 I CA -0.146 60.802 61.300 -0.585 0.000 1.015 60 I CB 2.714 39.918 38.000 -1.327 0.000 1.345 60 I HN 0.549 nan 8.210 nan 0.000 0.449 61 T N 6.960 121.368 114.554 -0.245 0.000 2.809 61 T HA 0.576 4.926 4.350 0.001 0.000 0.284 61 T C -0.743 173.888 174.700 -0.115 0.000 0.992 61 T CA -0.375 61.669 62.100 -0.095 0.000 0.957 61 T CB 0.977 69.856 68.868 0.018 0.000 0.942 61 T HN 0.268 nan 8.240 nan 0.000 0.439 62 L N 4.041 125.207 121.223 -0.095 0.000 2.329 62 L HA 0.641 4.982 4.340 0.001 0.000 0.279 62 L C -0.592 176.227 176.870 -0.085 0.000 1.014 62 L CA -0.987 53.801 54.840 -0.087 0.000 0.814 62 L CB 1.452 43.457 42.059 -0.090 0.000 1.257 62 L HN 0.372 nan 8.230 nan 0.000 0.424 63 L N 2.539 123.705 121.223 -0.095 0.000 2.346 63 L HA 0.758 5.098 4.340 0.001 0.000 0.274 63 L C -0.118 176.611 176.870 -0.234 0.000 1.007 63 L CA -0.680 54.018 54.840 -0.237 0.000 0.818 63 L CB 1.994 43.860 42.059 -0.321 0.000 1.284 63 L HN 0.644 nan 8.230 nan 0.000 0.424 64 A N 2.685 125.279 122.820 -0.377 0.000 2.287 64 A HA 0.743 5.063 4.320 0.001 0.000 0.317 64 A C -1.092 176.212 177.584 -0.466 0.000 1.220 64 A CA -0.309 51.561 52.037 -0.278 0.000 0.835 64 A CB 0.225 19.084 19.000 -0.235 0.000 1.180 64 A HN 0.500 nan 8.150 nan 0.000 0.500 65 F N 2.404 122.257 119.950 -0.161 0.000 2.415 65 F HA 0.486 5.014 4.527 0.001 0.000 0.348 65 F C -0.012 175.706 175.800 -0.136 0.000 1.119 65 F CA -0.669 57.240 58.000 -0.152 0.000 1.069 65 F CB 1.565 40.511 39.000 -0.089 0.000 1.124 65 F HN 0.326 nan 8.300 nan 0.000 0.472 66 L N 4.366 125.557 121.223 -0.054 0.000 2.305 66 L HA 0.389 4.729 4.340 0.001 0.000 0.284 66 L C 0.039 176.943 176.870 0.058 0.000 1.013 66 L CA -0.843 53.965 54.840 -0.054 0.000 0.819 66 L CB 0.640 42.506 42.059 -0.321 0.000 1.227 66 L HN 0.689 nan 8.230 nan 0.000 0.417 67 N N 3.636 122.405 118.700 0.115 0.000 2.727 67 N HA -0.224 4.516 4.740 0.001 0.000 0.249 67 N C 0.955 176.526 175.510 0.102 0.000 1.048 67 N CA 0.659 53.776 53.050 0.112 0.000 0.714 67 N CB -0.970 37.594 38.487 0.128 0.000 0.959 67 N HN 1.134 nan 8.380 nan 0.000 0.544 68 G N -1.685 107.182 108.800 0.111 0.000 2.184 68 G HA2 -0.356 3.604 3.960 0.001 0.000 0.264 68 G HA3 -0.356 3.604 3.960 0.001 0.000 0.264 68 G C -0.101 174.930 174.900 0.220 0.000 0.975 68 G CA 0.731 45.894 45.100 0.105 0.000 0.642 68 G HN 0.314 nan 8.290 nan 0.000 0.536 69 K N 0.197 120.728 120.400 0.218 0.000 2.316 69 K HA 0.566 4.887 4.320 0.001 0.000 0.251 69 K C 0.677 177.271 176.600 -0.010 0.000 0.934 69 K CA -1.158 55.236 56.287 0.177 0.000 0.802 69 K CB 1.686 34.262 32.500 0.127 0.000 1.171 69 K HN 0.243 nan 8.250 nan 0.000 0.426 70 I N 2.247 122.670 120.570 -0.245 0.000 2.742 70 I HA -0.168 4.003 4.170 0.001 0.000 0.287 70 I C 1.176 176.878 176.117 -0.691 0.000 1.186 70 I CA 0.429 61.274 61.300 -0.759 0.000 1.417 70 I CB 0.485 37.986 38.000 -0.832 0.000 1.377 70 I HN 0.707 nan 8.210 nan 0.000 0.556 71 A N 5.289 127.659 122.820 -0.750 0.000 2.259 71 A HA 0.561 4.881 4.320 0.001 0.000 0.213 71 A C 0.847 178.148 177.584 -0.471 0.000 1.209 71 A CA 0.562 52.229 52.037 -0.616 0.000 0.910 71 A CB 0.428 18.867 19.000 -0.936 0.000 0.946 71 A HN 0.809 nan 8.150 nan 0.000 0.497 72 G N -0.447 107.943 108.800 -0.682 0.000 2.673 72 G HA2 0.560 4.520 3.960 0.001 0.000 0.292 72 G HA3 0.560 4.520 3.960 0.001 0.000 0.292 72 G C -1.364 173.335 174.900 -0.335 0.000 1.450 72 G CA -0.044 44.872 45.100 -0.307 0.000 0.837 72 G HN 0.884 nan 8.290 nan 0.000 0.505 73 I N -1.691 118.840 120.570 -0.066 0.000 2.769 73 I HA 0.860 5.031 4.170 0.001 0.000 0.298 73 I C -1.150 174.961 176.117 -0.010 0.000 1.128 73 I CA -1.466 59.816 61.300 -0.029 0.000 1.031 73 I CB 2.235 40.301 38.000 0.111 0.000 1.235 73 I HN 0.611 nan 8.210 nan 0.000 0.423 74 V N 5.222 125.129 119.914 -0.010 0.000 2.540 74 V HA 0.578 4.698 4.120 0.001 0.000 0.302 74 V C -1.315 174.822 176.094 0.072 0.000 1.035 74 V CA -0.246 62.059 62.300 0.009 0.000 0.873 74 V CB 1.710 33.513 31.823 -0.033 0.000 0.992 74 V HN 0.942 nan 8.190 nan 0.000 0.428 75 N N 5.922 124.720 118.700 0.163 0.000 2.354 75 N HA 0.531 5.272 4.740 0.001 0.000 0.287 75 N C -1.336 174.270 175.510 0.160 0.000 1.016 75 N CA -0.439 52.727 53.050 0.193 0.000 0.871 75 N CB 1.807 40.501 38.487 0.344 0.000 1.299 75 N HN 0.649 nan 8.380 nan 0.000 0.482 76 I N 1.854 122.472 120.570 0.079 0.000 2.378 76 I HA 0.233 4.404 4.170 0.001 0.000 0.291 76 I C 0.330 176.505 176.117 0.095 0.000 0.992 76 I CA -0.313 61.049 61.300 0.103 0.000 1.154 76 I CB 1.989 40.057 38.000 0.114 0.000 1.315 76 I HN 0.227 nan 8.210 nan 0.000 0.448 77 T N 4.783 119.410 114.554 0.121 0.000 2.912 77 T HA 0.872 5.222 4.350 0.001 0.000 0.288 77 T C -0.833 173.922 174.700 0.092 0.000 1.030 77 T CA -0.530 61.636 62.100 0.112 0.000 1.020 77 T CB 1.893 70.835 68.868 0.123 0.000 1.056 77 T HN 0.738 nan 8.240 nan 0.000 0.480 78 A N 2.333 125.199 122.820 0.076 0.000 2.582 78 A HA 0.596 4.916 4.320 0.001 0.000 0.297 78 A C -1.460 176.151 177.584 0.044 0.000 1.059 78 A CA -0.851 51.220 52.037 0.056 0.000 0.705 78 A CB 1.073 20.115 19.000 0.070 0.000 1.279 78 A HN 0.671 nan 8.150 nan 0.000 0.404 79 D N 0.679 121.095 120.400 0.026 0.000 2.358 79 D HA 0.377 5.017 4.640 0.001 0.000 0.244 79 D C 0.594 176.911 176.300 0.028 0.000 1.163 79 D CA -0.042 53.972 54.000 0.024 0.000 0.945 79 D CB 0.831 41.639 40.800 0.014 0.000 1.152 79 D HN 0.418 nan 8.370 nan 0.000 0.451 80 Q N 0.108 119.926 119.800 0.030 0.000 2.350 80 Q HA 0.114 4.454 4.340 0.001 0.000 0.225 80 Q C 0.122 176.142 176.000 0.034 0.000 0.878 80 Q CA 0.098 55.922 55.803 0.033 0.000 0.935 80 Q CB 0.470 29.226 28.738 0.031 0.000 1.099 80 Q HN 0.271 nan 8.270 nan 0.000 0.527 81 R N 1.786 122.305 120.500 0.031 0.000 2.623 81 R HA -0.032 4.308 4.340 0.001 0.000 0.271 81 R C 1.359 177.688 176.300 0.048 0.000 1.043 81 R CA 0.131 56.252 56.100 0.034 0.000 1.083 81 R CB 0.467 30.785 30.300 0.029 0.000 0.974 81 R HN 0.048 nan 8.270 nan 0.000 0.436 82 K N 2.456 122.886 120.400 0.049 0.000 2.280 82 K HA -0.196 4.124 4.320 0.001 0.000 0.202 82 K C 1.753 178.411 176.600 0.097 0.000 1.047 82 K CA 1.369 57.696 56.287 0.067 0.000 0.942 82 K CB -0.058 32.470 32.500 0.046 0.000 0.739 82 K HN 0.367 nan 8.250 nan 0.000 0.457 83 R N 0.811 121.358 120.500 0.079 0.000 2.117 83 R HA -0.109 4.232 4.340 0.001 0.000 0.243 83 R C 1.439 177.837 176.300 0.163 0.000 1.143 83 R CA 1.944 58.102 56.100 0.097 0.000 0.968 83 R CB -0.025 30.313 30.300 0.063 0.000 0.863 83 R HN 0.369 nan 8.270 nan 0.000 0.444 84 V N -3.887 116.086 119.914 0.098 0.000 3.337 84 V HA 0.351 4.472 4.120 0.001 0.000 0.307 84 V C 1.422 177.450 176.094 -0.109 0.000 1.505 84 V CA -0.047 62.232 62.300 -0.035 0.000 1.072 84 V CB 0.216 32.016 31.823 -0.039 0.000 0.929 84 V HN 0.120 nan 8.190 nan 0.000 0.455 85 R N 1.804 122.330 120.500 0.043 0.000 2.193 85 R HA -0.158 4.182 4.340 0.001 0.000 0.229 85 R C 2.028 178.352 176.300 0.040 0.000 1.110 85 R CA 2.179 58.306 56.100 0.046 0.000 0.988 85 R CB -0.314 30.035 30.300 0.082 0.000 0.871 85 R HN 0.968 nan 8.270 nan 0.000 0.458 86 H N -2.318 116.770 119.070 0.029 0.000 2.539 86 H HA 0.249 4.805 4.556 0.000 0.000 0.267 86 H C -0.058 175.293 175.328 0.038 0.000 0.982 86 H CA -0.190 55.873 56.048 0.025 0.000 1.146 86 H CB 0.075 29.843 29.762 0.010 0.000 1.382 86 H HN 0.088 nan 8.280 nan 0.000 0.577 87 I N 1.918 122.262 120.570 -0.377 0.000 2.330 87 I HA 0.368 4.538 4.170 0.001 0.000 0.289 87 I C 0.361 176.451 176.117 -0.045 0.000 1.001 87 I CA -0.839 60.326 61.300 -0.225 0.000 1.193 87 I CB 1.793 39.615 38.000 -0.297 0.000 1.345 87 I HN 0.354 nan 8.210 nan 0.000 0.461 88 G N 4.963 113.788 108.800 0.040 0.000 2.335 88 G HA2 0.336 4.297 3.960 0.001 0.000 0.316 88 G HA3 0.336 4.297 3.960 0.001 0.000 0.316 88 G C -0.709 174.256 174.900 0.108 0.000 1.129 88 G CA -0.473 44.688 45.100 0.101 0.000 0.899 88 G HN 0.514 nan 8.290 nan 0.000 0.448 89 D N 1.591 122.049 120.400 0.098 0.000 2.295 89 D HA 0.186 4.826 4.640 0.001 0.000 0.248 89 D C -0.251 176.129 176.300 0.135 0.000 1.154 89 D CA -0.100 53.960 54.000 0.099 0.000 0.857 89 D CB 2.625 43.469 40.800 0.074 0.000 1.117 89 D HN 0.100 nan 8.370 nan 0.000 0.468 90 L N 3.402 124.708 121.223 0.138 0.000 2.325 90 L HA 0.501 4.841 4.340 0.001 0.000 0.279 90 L C -1.172 175.824 176.870 0.211 0.000 1.054 90 L CA -0.514 54.426 54.840 0.166 0.000 0.804 90 L CB 1.024 43.179 42.059 0.161 0.000 1.200 90 L HN 0.211 nan 8.230 nan 0.000 0.436 91 F N 5.687 125.679 119.950 0.071 0.000 2.557 91 F HA 0.696 5.224 4.527 0.001 0.000 0.316 91 F C -1.291 174.562 175.800 0.089 0.000 1.141 91 F CA -0.741 57.303 58.000 0.073 0.000 0.922 91 F CB 1.172 40.207 39.000 0.058 0.000 1.194 91 F HN 0.282 nan 8.300 nan 0.000 0.443 92 I N 7.008 127.232 120.570 -0.577 0.000 2.582 92 I HA 0.661 4.832 4.170 0.001 0.000 0.292 92 I C -1.437 174.293 176.117 -0.645 0.000 1.066 92 I CA -1.292 59.718 61.300 -0.483 0.000 1.053 92 I CB 2.081 39.929 38.000 -0.254 0.000 1.241 92 I HN 0.466 nan 8.210 nan 0.000 0.421 93 V N 7.022 126.715 119.914 -0.367 0.000 2.851 93 V HA 0.577 4.697 4.120 0.001 0.000 0.307 93 V C -1.494 174.706 176.094 0.177 0.000 1.129 93 V CA -0.398 61.836 62.300 -0.111 0.000 0.932 93 V CB 2.422 34.193 31.823 -0.087 0.000 1.024 93 V HN 0.468 nan 8.190 nan 0.000 0.426 94 I N 4.799 125.547 120.570 0.296 0.000 2.530 94 I HA 0.500 4.670 4.170 0.001 0.000 0.297 94 I C 1.015 177.474 176.117 0.569 0.000 1.011 94 I CA -0.224 61.342 61.300 0.444 0.000 1.107 94 I CB 1.511 39.744 38.000 0.389 0.000 1.285 94 I HN 0.803 nan 8.210 nan 0.000 0.436 95 G N 3.574 112.716 108.800 0.570 0.000 2.353 95 G HA2 -0.007 3.953 3.960 0.001 0.000 0.239 95 G HA3 -0.007 3.953 3.960 0.001 0.000 0.239 95 G C 0.886 175.754 174.900 -0.053 0.000 1.295 95 G CA -0.156 45.148 45.100 0.340 0.000 0.884 95 G HN 0.850 nan 8.290 nan 0.000 0.537 96 K N 1.799 121.874 120.400 -0.541 0.000 2.032 96 K HA -0.172 4.148 4.320 0.001 0.000 0.209 96 K C 2.473 178.515 176.600 -0.929 0.000 1.048 96 K CA 1.357 56.768 56.287 -1.461 0.000 0.927 96 K CB -0.091 31.722 32.500 -1.145 0.000 0.712 96 K HN 0.485 nan 8.250 nan 0.000 0.441 97 R N -0.696 119.449 120.500 -0.592 0.000 2.185 97 R HA -0.184 4.157 4.340 0.001 0.000 0.247 97 R C 0.919 176.917 176.300 -0.502 0.000 1.159 97 R CA 1.919 57.681 56.100 -0.563 0.000 0.988 97 R CB -0.103 29.779 30.300 -0.697 0.000 0.871 97 R HN 0.382 nan 8.270 nan 0.000 0.458 98 Y N -2.498 117.747 120.300 -0.092 0.000 2.507 98 Y HA 0.159 4.709 4.550 0.000 0.000 0.254 98 Y C -0.028 175.972 175.900 0.167 0.000 1.171 98 Y CA -1.334 56.780 58.100 0.024 0.000 1.238 98 Y CB 0.171 38.650 38.460 0.031 0.000 1.148 98 Y HN -0.052 nan 8.280 nan 0.000 0.525 99 W N 1.852 123.213 121.300 0.102 0.000 2.160 99 W HA 0.049 4.710 4.660 0.000 0.000 0.352 99 W C 0.843 177.381 176.519 0.032 0.000 1.288 99 W CA -0.489 56.891 57.345 0.058 0.000 1.279 99 W CB -0.418 29.066 29.460 0.040 0.000 1.181 99 W HN 0.307 nan 8.180 nan 0.000 0.593 100 N N 0.895 119.730 118.700 0.224 0.000 2.740 100 N HA -0.251 4.490 4.740 0.001 0.000 0.248 100 N C 0.069 175.631 175.510 0.086 0.000 1.062 100 N CA 0.604 53.721 53.050 0.112 0.000 0.704 100 N CB -1.000 37.552 38.487 0.109 0.000 0.968 100 N HN 0.376 nan 8.380 nan 0.000 0.547 101 N N -0.767 117.981 118.700 0.080 0.000 2.170 101 N HA 0.204 4.944 4.740 0.001 0.000 0.222 101 N C 1.298 176.815 175.510 0.011 0.000 1.218 101 N CA 0.861 53.934 53.050 0.037 0.000 0.889 101 N CB 1.142 39.645 38.487 0.027 0.000 1.083 101 N HN 0.524 nan 8.380 nan 0.000 0.520 102 G N 1.237 110.050 108.800 0.020 0.000 2.176 102 G HA2 -0.264 3.697 3.960 0.001 0.000 0.232 102 G HA3 -0.264 3.697 3.960 0.001 0.000 0.232 102 G C 0.829 175.724 174.900 -0.008 0.000 0.986 102 G CA 0.364 45.471 45.100 0.012 0.000 0.643 102 G HN 0.281 nan 8.290 nan 0.000 0.522 103 L N 1.667 122.880 121.223 -0.016 0.000 2.027 103 L HA 0.341 4.681 4.340 0.001 0.000 0.206 103 L C 2.748 179.580 176.870 -0.064 0.000 1.074 103 L CA 3.255 58.068 54.840 -0.045 0.000 0.745 103 L CB -1.073 40.953 42.059 -0.054 0.000 0.898 103 L HN 0.369 nan 8.230 nan 0.000 0.433 104 G N -1.368 107.391 108.800 -0.068 0.000 2.513 104 G HA2 -0.316 3.644 3.960 0.001 0.000 0.219 104 G HA3 -0.316 3.644 3.960 0.001 0.000 0.219 104 G C 1.621 176.406 174.900 -0.191 0.000 1.160 104 G CA 1.099 46.112 45.100 -0.144 0.000 0.767 104 G HN 0.480 nan 8.290 nan 0.000 0.571 105 S N 0.061 115.695 115.700 -0.111 0.000 2.356 105 S HA -0.065 4.405 4.470 0.001 0.000 0.223 105 S C 2.212 176.768 174.600 -0.073 0.000 1.032 105 S CA 0.912 59.073 58.200 -0.065 0.000 1.005 105 S CB -0.297 62.989 63.200 0.145 0.000 0.867 105 S HN 0.184 nan 8.310 nan 0.000 0.449 106 L N 1.303 122.508 121.223 -0.030 0.000 2.042 106 L HA -0.052 4.288 4.340 0.001 0.000 0.210 106 L C 2.032 178.873 176.870 -0.047 0.000 1.076 106 L CA 1.504 56.335 54.840 -0.014 0.000 0.749 106 L CB -0.876 41.178 42.059 -0.009 0.000 0.893 106 L HN 0.235 nan 8.230 nan 0.000 0.432 107 L N -1.382 119.788 121.223 -0.088 0.000 2.027 107 L HA -0.173 4.167 4.340 0.001 0.000 0.206 107 L C 2.412 179.213 176.870 -0.115 0.000 1.074 107 L CA 1.461 56.244 54.840 -0.094 0.000 0.745 107 L CB -1.005 40.987 42.059 -0.113 0.000 0.898 107 L HN 0.231 nan 8.230 nan 0.000 0.433 108 L N -0.924 120.165 121.223 -0.223 0.000 2.042 108 L HA -0.235 4.106 4.340 0.001 0.000 0.210 108 L C 2.550 179.315 176.870 -0.176 0.000 1.076 108 L CA 1.478 56.145 54.840 -0.289 0.000 0.749 108 L CB -0.210 41.455 42.059 -0.657 0.000 0.893 108 L HN 0.313 nan 8.230 nan 0.000 0.432 109 E N -0.106 119.999 120.200 -0.158 0.000 2.106 109 E HA -0.187 4.163 4.350 0.001 0.000 0.192 109 E C 2.059 178.697 176.600 0.062 0.000 0.984 109 E CA 0.829 57.244 56.400 0.025 0.000 0.806 109 E CB 0.028 29.792 29.700 0.108 0.000 0.750 109 E HN 0.394 nan 8.360 nan 0.000 0.458 110 E N 0.262 120.487 120.200 0.041 0.000 2.110 110 E HA -0.105 4.245 4.350 0.001 0.000 0.193 110 E C 1.907 178.581 176.600 0.123 0.000 0.988 110 E CA 1.037 57.482 56.400 0.075 0.000 0.804 110 E CB -0.331 29.396 29.700 0.045 0.000 0.745 110 E HN 0.238 nan 8.360 nan 0.000 0.458 111 A N 1.042 123.917 122.820 0.093 0.000 1.877 111 A HA -0.137 4.183 4.320 0.001 0.000 0.216 111 A C 2.360 180.086 177.584 0.236 0.000 1.186 111 A CA 1.164 53.289 52.037 0.147 0.000 0.620 111 A CB -0.659 18.396 19.000 0.093 0.000 0.822 111 A HN 0.189 nan 8.150 nan 0.000 0.443 112 I N -0.756 119.923 120.570 0.183 0.000 2.226 112 I HA -0.255 3.915 4.170 0.001 0.000 0.245 112 I C 2.562 178.771 176.117 0.154 0.000 1.100 112 I CA 1.675 63.083 61.300 0.181 0.000 1.374 112 I CB -0.323 37.777 38.000 0.166 0.000 1.057 112 I HN 0.455 nan 8.210 nan 0.000 0.413 113 E N 0.002 120.290 120.200 0.148 0.000 2.077 113 E HA -0.282 4.068 4.350 0.001 0.000 0.193 113 E C 1.993 178.671 176.600 0.130 0.000 0.989 113 E CA 1.446 57.916 56.400 0.116 0.000 0.800 113 E CB -0.173 29.593 29.700 0.111 0.000 0.746 113 E HN 0.513 nan 8.360 nan 0.000 0.452 114 W N 1.044 122.363 121.300 0.033 0.000 2.358 114 W HA -0.216 4.445 4.660 0.000 0.000 0.303 114 W C 2.186 178.725 176.519 0.033 0.000 1.208 114 W CA 2.248 59.611 57.345 0.030 0.000 1.274 114 W CB -0.353 29.125 29.460 0.031 0.000 1.138 114 W HN 0.088 nan 8.180 nan 0.000 0.515 115 A N 0.124 123.089 122.820 0.242 0.000 1.902 115 A HA -0.280 4.041 4.320 0.001 0.000 0.217 115 A C 1.863 179.378 177.584 -0.116 0.000 1.181 115 A CA 2.032 54.115 52.037 0.077 0.000 0.623 115 A CB -0.985 18.151 19.000 0.227 0.000 0.818 115 A HN 0.542 nan 8.150 nan 0.000 0.443 116 Q N -0.697 119.072 119.800 -0.052 0.000 2.061 116 Q HA -0.150 4.191 4.340 0.001 0.000 0.204 116 Q C 2.350 178.265 176.000 -0.142 0.000 0.984 116 Q CA 1.669 57.428 55.803 -0.072 0.000 0.846 116 Q CB -0.393 28.329 28.738 -0.026 0.000 0.902 116 Q HN 0.691 nan 8.270 nan 0.000 0.421 117 A N 0.781 123.480 122.820 -0.201 0.000 2.066 117 A HA -0.139 4.181 4.320 0.001 0.000 0.218 117 A C 2.189 179.576 177.584 -0.329 0.000 1.157 117 A CA 1.311 53.212 52.037 -0.227 0.000 0.670 117 A CB -0.534 18.345 19.000 -0.200 0.000 0.804 117 A HN 0.448 nan 8.150 nan 0.000 0.453 118 S N -1.060 114.321 115.700 -0.532 0.000 2.419 118 S HA 0.146 4.617 4.470 0.001 0.000 0.235 118 S C 1.749 176.180 174.600 -0.282 0.000 1.019 118 S CA 1.549 59.403 58.200 -0.576 0.000 0.982 118 S CB -0.850 61.839 63.200 -0.852 0.000 0.789 118 S HN 1.958 nan 8.310 nan 0.000 0.490 119 G N 0.697 109.377 108.800 -0.200 0.000 2.184 119 G HA2 -0.262 3.698 3.960 0.001 0.000 0.264 119 G HA3 -0.262 3.698 3.960 0.001 0.000 0.264 119 G C 0.576 175.429 174.900 -0.078 0.000 0.975 119 G CA 0.681 45.712 45.100 -0.115 0.000 0.642 119 G HN 0.640 nan 8.290 nan 0.000 0.536 120 I N -0.703 119.818 120.570 -0.083 0.000 3.873 120 I HA 0.312 4.483 4.170 0.001 0.000 0.284 120 I C 1.185 177.319 176.117 0.028 0.000 1.186 120 I CA -0.202 61.087 61.300 -0.019 0.000 1.362 120 I CB -0.009 37.985 38.000 -0.010 0.000 1.432 120 I HN -0.023 nan 8.210 nan 0.000 0.454 121 L N 2.864 124.087 121.223 0.001 0.000 2.360 121 L HA 0.220 4.561 4.340 0.001 0.000 0.276 121 L C 0.846 177.749 176.870 0.055 0.000 1.121 121 L CA 0.067 54.940 54.840 0.055 0.000 0.845 121 L CB 0.421 42.521 42.059 0.068 0.000 1.143 121 L HN 0.240 nan 8.230 nan 0.000 0.452 122 R N 2.898 123.471 120.500 0.121 0.000 2.535 122 R HA 0.266 4.606 4.340 0.001 0.000 0.323 122 R C -0.172 176.193 176.300 0.109 0.000 0.979 122 R CA -0.093 56.066 56.100 0.098 0.000 1.120 122 R CB 0.509 30.860 30.300 0.086 0.000 1.306 122 R HN 0.587 nan 8.270 nan 0.000 0.540 123 R N 0.322 120.884 120.500 0.104 0.000 2.561 123 R HA 0.409 4.749 4.340 0.001 0.000 0.266 123 R C -1.618 174.712 176.300 0.050 0.000 1.091 123 R CA -0.451 55.683 56.100 0.057 0.000 0.927 123 R CB 1.183 31.532 30.300 0.082 0.000 1.240 123 R HN -0.045 nan 8.270 nan 0.000 0.449 124 L N 3.994 125.240 121.223 0.038 0.000 2.342 124 L HA 0.590 4.930 4.340 0.001 0.000 0.271 124 L C -0.613 176.387 176.870 0.216 0.000 1.008 124 L CA -0.793 54.136 54.840 0.149 0.000 0.818 124 L CB 2.090 44.308 42.059 0.265 0.000 1.296 124 L HN 0.754 nan 8.230 nan 0.000 0.427 125 Q N 3.534 123.480 119.800 0.244 0.000 2.482 125 Q HA 0.849 5.189 4.340 0.001 0.000 0.286 125 Q C -1.658 174.394 176.000 0.086 0.000 1.007 125 Q CA -1.017 54.899 55.803 0.189 0.000 0.801 125 Q CB 2.884 31.678 28.738 0.094 0.000 1.455 125 Q HN 0.652 nan 8.270 nan 0.000 0.398 126 L N -2.107 119.110 121.223 -0.011 0.000 2.892 126 L HA 0.851 5.192 4.340 0.001 0.000 0.269 126 L C -1.074 175.754 176.870 -0.070 0.000 1.058 126 L CA -0.823 53.965 54.840 -0.086 0.000 0.923 126 L CB 1.975 43.872 42.059 -0.271 0.000 1.518 126 L HN 0.883 nan 8.230 nan 0.000 0.402 127 T N -1.114 113.413 114.554 -0.044 0.000 2.885 127 T HA 0.853 5.204 4.350 0.001 0.000 0.285 127 T C -0.725 173.961 174.700 -0.024 0.000 1.019 127 T CA -0.745 61.349 62.100 -0.009 0.000 1.010 127 T CB 1.899 70.782 68.868 0.025 0.000 1.022 127 T HN 0.610 nan 8.240 nan 0.000 0.466 128 V N 2.464 122.380 119.914 0.003 0.000 2.686 128 V HA 0.368 4.489 4.120 0.001 0.000 0.306 128 V C -0.150 175.955 176.094 0.018 0.000 1.065 128 V CA -1.127 61.176 62.300 0.004 0.000 0.894 128 V CB 1.983 33.799 31.823 -0.011 0.000 1.004 128 V HN 1.009 nan 8.190 nan 0.000 0.424 129 Q N 1.289 121.098 119.800 0.014 0.000 2.315 129 Q HA 0.081 4.422 4.340 0.001 0.000 0.289 129 Q C 1.454 177.414 176.000 -0.067 0.000 1.044 129 Q CA 0.642 56.442 55.803 -0.005 0.000 0.920 129 Q CB 0.846 29.633 28.738 0.082 0.000 1.214 129 Q HN 1.023 nan 8.270 nan 0.000 0.392 130 T N -0.045 114.392 114.554 -0.195 0.000 2.833 130 T HA -0.231 4.119 4.350 0.001 0.000 0.269 130 T C 1.510 176.170 174.700 -0.067 0.000 1.054 130 T CA 1.433 63.343 62.100 -0.318 0.000 1.135 130 T CB -0.152 68.327 68.868 -0.649 0.000 0.869 130 T HN 0.756 nan 8.240 nan 0.000 0.466 131 R N 1.277 121.756 120.500 -0.034 0.000 2.237 131 R HA 0.053 4.393 4.340 0.001 0.000 0.219 131 R C 1.245 177.524 176.300 -0.035 0.000 1.080 131 R CA 0.952 57.063 56.100 0.019 0.000 0.995 131 R CB -0.671 29.680 30.300 0.086 0.000 0.875 131 R HN 0.256 nan 8.270 nan 0.000 0.462 132 N N 1.797 120.403 118.700 -0.157 0.000 3.178 132 N HA -0.038 4.703 4.740 0.001 0.000 0.300 132 N C 0.246 175.570 175.510 -0.310 0.000 1.242 132 N CA 0.031 52.766 53.050 -0.525 0.000 1.192 132 N CB 0.859 38.926 38.487 -0.700 0.000 1.463 132 N HN 0.317 nan 8.380 nan 0.000 0.539 133 Q N 1.214 120.898 119.800 -0.192 0.000 2.224 133 Q HA 0.088 4.428 4.340 0.001 0.000 0.203 133 Q C 1.760 177.708 176.000 -0.086 0.000 0.970 133 Q CA 1.371 57.129 55.803 -0.075 0.000 0.865 133 Q CB 0.023 28.742 28.738 -0.031 0.000 0.922 133 Q HN 0.638 nan 8.270 nan 0.000 0.445 134 A N 0.274 122.978 122.820 -0.193 0.000 1.883 134 A HA -0.190 4.130 4.320 0.001 0.000 0.217 134 A C 2.233 179.723 177.584 -0.157 0.000 1.186 134 A CA 1.877 53.795 52.037 -0.200 0.000 0.624 134 A CB -1.134 17.653 19.000 -0.355 0.000 0.822 134 A HN 0.474 nan 8.150 nan 0.000 0.444 135 A N -0.840 121.845 122.820 -0.225 0.000 1.898 135 A HA 0.044 4.364 4.320 0.001 0.000 0.216 135 A C 2.230 179.851 177.584 0.061 0.000 1.181 135 A CA 1.696 53.664 52.037 -0.115 0.000 0.620 135 A CB -0.876 18.051 19.000 -0.121 0.000 0.819 135 A HN 0.394 nan 8.150 nan 0.000 0.442 136 V N -0.436 119.503 119.914 0.041 0.000 2.358 136 V HA -0.269 3.851 4.120 0.001 0.000 0.246 136 V C 2.463 178.607 176.094 0.083 0.000 1.047 136 V CA 2.482 64.836 62.300 0.090 0.000 1.035 136 V CB -0.952 30.934 31.823 0.106 0.000 0.658 136 V HN 0.870 nan 8.190 nan 0.000 0.452 137 H N -0.159 118.899 119.070 -0.021 0.000 2.321 137 H HA -0.164 4.392 4.556 0.000 0.000 0.300 137 H C 1.977 177.291 175.328 -0.024 0.000 1.087 137 H CA 2.196 58.228 56.048 -0.027 0.000 1.319 137 H CB -0.137 29.593 29.762 -0.053 0.000 1.379 137 H HN 0.283 nan 8.280 nan 0.000 0.501 138 L N -0.377 120.791 121.223 -0.092 0.000 1.989 138 L HA -0.193 4.147 4.340 0.001 0.000 0.211 138 L C 1.774 178.546 176.870 -0.164 0.000 1.071 138 L CA 1.735 56.466 54.840 -0.182 0.000 0.749 138 L CB -0.994 40.887 42.059 -0.296 0.000 0.890 138 L HN 0.302 nan 8.230 nan 0.000 0.431 139 Y N 0.088 120.319 120.300 -0.116 0.000 2.181 139 Y HA -0.247 4.303 4.550 0.000 0.000 0.288 139 Y C 2.743 178.686 175.900 0.072 0.000 1.146 139 Y CA 1.877 59.899 58.100 -0.131 0.000 1.164 139 Y CB -0.615 37.632 38.460 -0.356 0.000 0.982 139 Y HN 0.349 nan 8.280 nan 0.000 0.515 140 Q N 0.158 120.028 119.800 0.117 0.000 2.096 140 Q HA -0.274 4.066 4.340 0.001 0.000 0.204 140 Q C 2.254 178.240 176.000 -0.023 0.000 0.982 140 Q CA 1.744 57.575 55.803 0.047 0.000 0.850 140 Q CB -0.281 28.433 28.738 -0.041 0.000 0.901 140 Q HN 0.425 nan 8.270 nan 0.000 0.422 141 K N 0.265 120.563 120.400 -0.171 0.000 2.160 141 K HA -0.205 4.115 4.320 0.001 0.000 0.206 141 K C 0.668 177.113 176.600 -0.258 0.000 1.047 141 K CA 1.467 57.594 56.287 -0.266 0.000 0.930 141 K CB 0.007 32.271 32.500 -0.393 0.000 0.720 141 K HN 0.313 nan 8.250 nan 0.000 0.450 142 H N -1.881 117.217 119.070 0.046 0.000 2.507 142 H HA 0.235 4.792 4.556 0.001 0.000 0.294 142 H C 0.547 175.977 175.328 0.170 0.000 1.064 142 H CA 0.502 56.623 56.048 0.122 0.000 1.138 142 H CB 1.140 31.002 29.762 0.168 0.000 1.515 142 H HN 0.478 nan 8.280 nan 0.000 0.547 143 G N -0.177 108.727 108.800 0.173 0.000 2.157 143 G HA2 -0.271 3.689 3.960 0.001 0.000 0.239 143 G HA3 -0.271 3.689 3.960 0.001 0.000 0.239 143 G C -0.057 174.849 174.900 0.011 0.000 0.982 143 G CA -0.508 44.624 45.100 0.053 0.000 0.650 143 G HN 0.269 nan 8.290 nan 0.000 0.527 144 F N 0.678 120.671 119.950 0.072 0.000 2.412 144 F HA 0.532 5.059 4.527 0.000 0.000 0.348 144 F C 1.044 176.846 175.800 0.003 0.000 1.102 144 F CA -0.032 58.000 58.000 0.053 0.000 1.196 144 F CB 1.544 40.605 39.000 0.101 0.000 1.144 144 F HN 0.277 nan 8.300 nan 0.000 0.541 145 V N 2.152 122.134 119.914 0.114 0.000 2.815 145 V HA 0.581 4.702 4.120 0.001 0.000 0.314 145 V C -0.282 175.820 176.094 0.014 0.000 1.064 145 V CA -1.202 61.118 62.300 0.034 0.000 0.952 145 V CB 1.849 33.669 31.823 -0.005 0.000 1.020 145 V HN 0.580 nan 8.190 nan 0.000 0.439 146 I N 2.597 123.128 120.570 -0.065 0.000 2.396 146 I HA 0.287 4.458 4.170 0.001 0.000 0.289 146 I C 0.959 177.051 176.117 -0.042 0.000 1.056 146 I CA 0.417 61.650 61.300 -0.112 0.000 1.365 146 I CB 0.964 38.753 38.000 -0.351 0.000 1.407 146 I HN 0.833 nan 8.210 nan 0.000 0.509 147 E N 4.185 124.389 120.200 0.008 0.000 2.498 147 E HA 0.329 4.680 4.350 0.001 0.000 0.203 147 E C 0.556 177.183 176.600 0.045 0.000 1.013 147 E CA -0.334 56.080 56.400 0.024 0.000 0.927 147 E CB 0.876 30.595 29.700 0.032 0.000 1.012 147 E HN 0.880 nan 8.360 nan 0.000 0.482 148 G N 0.557 109.404 108.800 0.078 0.000 2.320 148 G HA2 0.313 4.273 3.960 0.001 0.000 0.297 148 G HA3 0.313 4.273 3.960 0.001 0.000 0.297 148 G C -1.361 173.653 174.900 0.191 0.000 1.344 148 G CA -0.298 44.866 45.100 0.106 0.000 0.851 148 G HN 0.110 nan 8.290 nan 0.000 0.567 149 S N -1.097 114.689 115.700 0.144 0.000 2.550 149 S HA 0.782 5.252 4.470 0.001 0.000 0.270 149 S C -1.265 173.360 174.600 0.041 0.000 1.145 149 S CA -0.666 57.602 58.200 0.113 0.000 0.852 149 S CB 2.330 65.594 63.200 0.108 0.000 1.119 149 S HN 0.804 nan 8.310 nan 0.000 0.465 150 Q N 0.960 120.763 119.800 0.006 0.000 2.292 150 Q HA 0.391 4.731 4.340 0.001 0.000 0.270 150 Q C -1.223 174.771 176.000 -0.010 0.000 1.024 150 Q CA -0.408 55.397 55.803 0.004 0.000 0.768 150 Q CB 2.541 31.288 28.738 0.015 0.000 1.250 150 Q HN 0.811 nan 8.270 nan 0.000 0.447 151 E N 2.277 122.470 120.200 -0.012 0.000 2.360 151 E HA 0.074 4.424 4.350 0.001 0.000 0.269 151 E C -0.421 176.172 176.600 -0.011 0.000 1.022 151 E CA 0.060 56.452 56.400 -0.013 0.000 0.887 151 E CB 0.426 30.112 29.700 -0.024 0.000 0.990 151 E HN 0.485 nan 8.360 nan 0.000 0.426 152 R N 1.904 122.422 120.500 0.030 0.000 3.651 152 R HA -0.211 4.130 4.340 0.001 0.000 0.292 152 R C 0.976 177.350 176.300 0.124 0.000 1.161 152 R CA 0.298 56.453 56.100 0.092 0.000 0.787 152 R CB -2.257 27.947 30.300 -0.161 0.000 1.249 152 R HN 0.790 nan 8.270 nan 0.000 0.476 153 G N 0.121 108.976 108.800 0.091 0.000 2.470 153 G HA2 0.172 4.133 3.960 0.001 0.000 0.220 153 G HA3 0.172 4.133 3.960 0.001 0.000 0.220 153 G C 0.438 175.409 174.900 0.119 0.000 1.121 153 G CA 0.840 45.988 45.100 0.080 0.000 0.766 153 G HN 0.597 nan 8.290 nan 0.000 0.553 154 A N -1.540 121.380 122.820 0.168 0.000 2.572 154 A HA 0.645 4.965 4.320 0.001 0.000 0.295 154 A C -1.974 175.755 177.584 0.241 0.000 1.072 154 A CA -0.723 51.419 52.037 0.174 0.000 0.691 154 A CB 1.256 20.323 19.000 0.112 0.000 1.291 154 A HN 0.272 nan 8.150 nan 0.000 0.404 155 Y N 2.224 122.533 120.300 0.016 0.000 2.341 155 Y HA 0.698 5.248 4.550 0.001 0.000 0.338 155 Y C -0.366 175.450 175.900 -0.140 0.000 0.965 155 Y CA -0.697 57.306 58.100 -0.161 0.000 1.108 155 Y CB 1.098 39.439 38.460 -0.197 0.000 1.180 155 Y HN 0.809 nan 8.280 nan 0.000 0.458 156 I N 0.756 120.955 120.570 -0.617 0.000 3.145 156 I HA 0.550 4.720 4.170 0.001 0.000 0.313 156 I C -0.405 175.357 176.117 -0.590 0.000 1.122 156 I CA -1.203 59.819 61.300 -0.463 0.000 0.987 156 I CB 2.301 40.162 38.000 -0.231 0.000 1.236 156 I HN 0.763 nan 8.210 nan 0.000 0.453 157 E N 1.210 121.188 120.200 -0.370 0.000 2.722 157 E HA -0.274 4.076 4.350 0.001 0.000 0.265 157 E C -0.161 176.250 176.600 -0.315 0.000 1.081 157 E CA 1.198 57.428 56.400 -0.283 0.000 0.781 157 E CB -1.007 28.559 29.700 -0.224 0.000 1.372 157 E HN 0.863 nan 8.360 nan 0.000 0.423 158 E N -1.433 118.523 120.200 -0.407 0.000 2.291 158 E HA -0.306 4.044 4.350 0.001 0.000 0.181 158 E C 0.472 176.929 176.600 -0.238 0.000 1.480 158 E CA 1.170 57.425 56.400 -0.243 0.000 0.674 158 E CB -1.524 28.127 29.700 -0.083 0.000 1.108 158 E HN 0.882 nan 8.360 nan 0.000 0.357 159 G N 1.558 110.041 108.800 -0.527 0.000 2.613 159 G HA2 -0.179 3.782 3.960 0.001 0.000 0.199 159 G HA3 -0.179 3.782 3.960 0.001 0.000 0.199 159 G C 0.032 174.742 174.900 -0.316 0.000 0.991 159 G CA -0.034 44.940 45.100 -0.210 0.000 0.756 159 G HN 0.283 nan 8.290 nan 0.000 0.515 160 K N 0.982 121.064 120.400 -0.530 0.000 2.293 160 K HA 0.671 4.991 4.320 0.001 0.000 0.267 160 K C -0.648 175.733 176.600 -0.366 0.000 1.010 160 K CA -0.625 55.476 56.287 -0.311 0.000 0.875 160 K CB 0.354 32.726 32.500 -0.215 0.000 1.106 160 K HN 0.027 nan 8.250 nan 0.000 0.450 161 F N 5.243 125.219 119.950 0.043 0.000 2.412 161 F HA 0.360 4.888 4.527 0.000 0.000 0.348 161 F C 0.712 176.527 175.800 0.024 0.000 1.102 161 F CA -0.516 57.532 58.000 0.081 0.000 1.196 161 F CB 0.483 39.546 39.000 0.105 0.000 1.144 161 F HN 0.344 nan 8.300 nan 0.000 0.541 162 I N -1.429 119.263 120.570 0.203 0.000 3.042 162 I HA 0.651 4.821 4.170 0.001 0.000 0.310 162 I C -1.297 174.864 176.117 0.074 0.000 1.117 162 I CA -1.204 60.155 61.300 0.097 0.000 1.003 162 I CB 2.117 40.145 38.000 0.046 0.000 1.228 162 I HN 0.234 nan 8.210 nan 0.000 0.443 163 D N 2.563 122.965 120.400 0.002 0.000 2.283 163 D HA 0.538 5.178 4.640 0.001 0.000 0.248 163 D C -0.294 175.943 176.300 -0.105 0.000 1.072 163 D CA -0.037 53.928 54.000 -0.057 0.000 0.929 163 D CB 1.971 42.696 40.800 -0.124 0.000 1.182 163 D HN 0.598 nan 8.370 nan 0.000 0.433 164 V N -1.036 118.813 119.914 -0.108 0.000 2.769 164 V HA 0.555 4.675 4.120 0.001 0.000 0.312 164 V C -1.143 174.872 176.094 -0.133 0.000 1.061 164 V CA -0.904 61.332 62.300 -0.107 0.000 0.931 164 V CB 1.169 32.989 31.823 -0.007 0.000 1.010 164 V HN 0.299 nan 8.190 nan 0.000 0.433 165 Y N 2.752 123.054 120.300 0.003 0.000 2.310 165 Y HA 0.638 5.189 4.550 0.000 0.000 0.326 165 Y C 0.374 176.266 175.900 -0.013 0.000 1.151 165 Y CA -1.073 57.025 58.100 -0.003 0.000 1.195 165 Y CB 1.336 39.791 38.460 -0.010 0.000 1.210 165 Y HN 0.583 nan 8.280 nan 0.000 0.483 166 L N 5.100 126.434 121.223 0.185 0.000 2.281 166 L HA 0.412 4.752 4.340 0.001 0.000 0.285 166 L C -0.284 176.635 176.870 0.081 0.000 1.074 166 L CA 0.069 54.968 54.840 0.098 0.000 0.817 166 L CB 0.190 42.297 42.059 0.080 0.000 1.168 166 L HN 0.504 nan 8.230 nan 0.000 0.434 167 M N 2.593 122.222 119.600 0.050 0.000 2.464 167 M HA 0.698 5.179 4.480 0.001 0.000 0.308 167 M C -0.025 176.383 176.300 0.180 0.000 1.127 167 M CA -0.456 54.890 55.300 0.075 0.000 0.913 167 M CB 2.480 35.073 32.600 -0.011 0.000 1.689 167 M HN 0.644 nan 8.290 nan 0.000 0.445 168 G N 1.588 110.519 108.800 0.218 0.000 2.690 168 G HA2 0.681 4.642 3.960 0.001 0.000 0.293 168 G HA3 0.681 4.642 3.960 0.001 0.000 0.293 168 G C -2.153 172.664 174.900 -0.140 0.000 1.399 168 G CA -0.556 44.620 45.100 0.125 0.000 0.890 168 G HN 0.619 nan 8.290 nan 0.000 0.485 169 K N 1.238 121.409 120.400 -0.381 0.000 2.513 169 K HA 0.477 4.798 4.320 0.001 0.000 0.251 169 K C -0.952 175.493 176.600 -0.258 0.000 0.939 169 K CA -0.711 55.262 56.287 -0.523 0.000 0.793 169 K CB 1.779 33.563 32.500 -1.193 0.000 1.241 169 K HN 0.415 nan 8.250 nan 0.000 0.431 170 L N 6.234 127.361 121.223 -0.160 0.000 2.326 170 L HA 0.506 4.846 4.340 0.001 0.000 0.278 170 L C 0.448 177.270 176.870 -0.079 0.000 1.092 170 L CA -0.668 54.123 54.840 -0.081 0.000 0.810 170 L CB 0.588 42.617 42.059 -0.051 0.000 1.153 170 L HN 0.588 nan 8.230 nan 0.000 0.439 171 I N 0.000 120.545 120.570 -0.042 0.000 2.984 171 I HA 0.000 4.170 4.170 0.001 0.000 0.288 171 I CA 0.000 61.281 61.300 -0.033 0.000 1.566 171 I CB 0.000 37.989 38.000 -0.019 0.000 1.214 171 I HN 0.000 nan 8.210 nan 0.000 0.494