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 3ceu_1_A DATA FIRST_RESID 2 DATA SEQUENCE KLIVVTTPTF FVEEDKIITA LFEEGLDILH LRKPETPAXY SERLLTLIPE DATA SEQUENCE KYHRRIVTHE HFYLKEEFNL XGIHLNARNP SEPHDYAGHV SCSCHSVEEV DATA SEQUENCE KNRKHFYDYV FXSPIYXXXX XXXXXSTYTA EELREAQKAK IIDSKVXALG DATA SEQUENCE GINEDNLLEI KDFGFGGAVV LGDLWNKFDA CLDQNYLAVI EHFKKLKKLA DATA SEQUENCE DLEHHH 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.579 176.600 -0.035 0.000 0.988 2 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 2 K CB 0.000 32.502 32.500 0.003 0.000 1.064 3 L N 3.894 125.110 121.223 -0.012 0.000 2.353 3 L HA 0.529 4.869 4.340 -0.001 0.000 0.270 3 L C -1.349 175.541 176.870 0.033 0.000 1.003 3 L CA -0.271 54.555 54.840 -0.024 0.000 0.862 3 L CB 0.842 42.871 42.059 -0.051 0.000 1.221 3 L HN 0.532 nan 8.230 nan 0.000 0.430 4 I N 5.007 125.563 120.570 -0.023 0.000 2.385 4 I HA 0.444 4.613 4.170 -0.001 0.000 0.294 4 I C -0.443 175.678 176.117 0.007 0.000 0.988 4 I CA -0.816 60.496 61.300 0.019 0.000 1.265 4 I CB 1.740 39.724 38.000 -0.027 0.000 1.388 4 I HN 0.204 nan 8.210 nan 0.000 0.480 5 V N 6.906 126.859 119.914 0.065 0.000 2.459 5 V HA 0.370 4.490 4.120 -0.001 0.000 0.295 5 V C -0.027 176.169 176.094 0.170 0.000 1.029 5 V CA -0.691 61.652 62.300 0.073 0.000 0.874 5 V CB 2.039 33.856 31.823 -0.010 0.000 0.985 5 V HN 0.389 nan 8.190 nan 0.000 0.438 6 V N 4.029 124.063 119.914 0.201 0.000 2.472 6 V HA 0.426 4.546 4.120 -0.001 0.000 0.290 6 V C 0.810 177.052 176.094 0.246 0.000 1.037 6 V CA -0.416 61.995 62.300 0.185 0.000 0.908 6 V CB 1.899 33.777 31.823 0.093 0.000 0.985 6 V HN 1.061 nan 8.190 nan 0.000 0.454 7 T N 1.430 115.994 114.554 0.018 0.000 2.652 7 T HA 0.219 4.569 4.350 -0.001 0.000 0.319 7 T C 0.414 174.829 174.700 -0.474 0.000 1.029 7 T CA -0.038 61.869 62.100 -0.321 0.000 0.990 7 T CB 0.357 68.999 68.868 -0.376 0.000 1.098 7 T HN 0.849 nan 8.240 nan 0.000 0.520 8 T N -1.396 112.723 114.554 -0.725 0.000 2.913 8 T HA 0.385 4.735 4.350 -0.001 0.000 0.287 8 T C -2.048 172.447 174.700 -0.341 0.000 1.008 8 T CA -1.776 60.034 62.100 -0.483 0.000 1.067 8 T CB 0.787 69.369 68.868 -0.477 0.000 0.996 8 T HN 0.331 nan 8.240 nan 0.000 0.513 9 P HA 0.028 nan 4.420 nan 0.000 0.222 9 P C 0.651 177.832 177.300 -0.197 0.000 1.147 9 P CA 0.905 63.898 63.100 -0.179 0.000 0.790 9 P CB 0.124 31.763 31.700 -0.102 0.000 0.780 10 T N -2.000 112.437 114.554 -0.194 0.000 2.932 10 T HA 0.502 4.852 4.350 -0.001 0.000 0.289 10 T C -0.866 173.734 174.700 -0.168 0.000 1.039 10 T CA -0.932 61.089 62.100 -0.132 0.000 1.024 10 T CB 0.355 69.203 68.868 -0.033 0.000 1.090 10 T HN -0.348 nan 8.240 nan 0.000 0.496 11 F N 3.699 123.623 119.950 -0.043 0.000 2.396 11 F HA 0.601 5.127 4.527 -0.001 0.000 0.343 11 F C 0.029 175.860 175.800 0.051 0.000 1.104 11 F CA -0.386 57.566 58.000 -0.081 0.000 1.161 11 F CB 0.809 39.671 39.000 -0.230 0.000 1.146 11 F HN 0.555 nan 8.300 nan 0.000 0.522 12 F N 0.888 120.847 119.950 0.015 0.000 2.619 12 F HA 0.652 5.179 4.527 -0.001 0.000 0.308 12 F C -1.022 174.796 175.800 0.030 0.000 1.097 12 F CA -2.089 55.918 58.000 0.012 0.000 0.953 12 F CB -0.050 38.954 39.000 0.006 0.000 1.287 12 F HN 0.345 nan 8.300 nan 0.000 0.446 13 V N 0.235 120.220 119.914 0.119 0.000 2.788 13 V HA 0.280 4.400 4.120 -0.001 0.000 0.307 13 V C 0.585 176.691 176.094 0.019 0.000 1.069 13 V CA 0.442 62.765 62.300 0.039 0.000 1.173 13 V CB 0.616 32.503 31.823 0.107 0.000 0.925 13 V HN 1.115 nan 8.190 nan 0.000 0.492 14 E N -0.772 119.380 120.200 -0.080 0.000 4.155 14 E HA -0.296 4.054 4.350 -0.001 0.000 0.367 14 E C 1.382 177.761 176.600 -0.369 0.000 0.631 14 E CA 1.319 57.645 56.400 -0.123 0.000 1.351 14 E CB -1.128 28.599 29.700 0.045 0.000 1.759 14 E HN 1.019 nan 8.360 nan 0.000 0.401 15 E N 1.183 120.976 120.200 -0.678 0.000 2.085 15 E HA -0.253 4.096 4.350 -0.001 0.000 0.194 15 E C 1.757 178.092 176.600 -0.442 0.000 0.994 15 E CA 1.855 57.690 56.400 -0.943 0.000 0.801 15 E CB 0.009 28.814 29.700 -1.492 0.000 0.743 15 E HN 0.491 nan 8.360 nan 0.000 0.453 16 D N 0.246 120.468 120.400 -0.297 0.000 2.144 16 D HA -0.202 4.437 4.640 -0.001 0.000 0.199 16 D C 1.638 177.871 176.300 -0.113 0.000 0.984 16 D CA 1.014 54.931 54.000 -0.139 0.000 0.834 16 D CB -0.164 40.599 40.800 -0.063 0.000 0.955 16 D HN 0.028 nan 8.370 nan 0.000 0.465 17 K N 0.597 120.896 120.400 -0.168 0.000 2.057 17 K HA 0.104 4.424 4.320 -0.001 0.000 0.206 17 K C 2.355 178.780 176.600 -0.291 0.000 1.050 17 K CA 0.632 56.831 56.287 -0.147 0.000 0.935 17 K CB -0.344 32.093 32.500 -0.107 0.000 0.715 17 K HN 0.265 nan 8.250 nan 0.000 0.439 18 I N 0.300 120.538 120.570 -0.554 0.000 2.226 18 I HA -0.262 3.907 4.170 -0.001 0.000 0.245 18 I C 2.013 177.971 176.117 -0.265 0.000 1.100 18 I CA 1.200 62.148 61.300 -0.587 0.000 1.374 18 I CB -0.294 37.399 38.000 -0.513 0.000 1.057 18 I HN 0.080 nan 8.210 nan 0.000 0.413 19 I N 0.476 120.952 120.570 -0.156 0.000 2.226 19 I HA -0.281 3.888 4.170 -0.001 0.000 0.245 19 I C 2.567 178.572 176.117 -0.187 0.000 1.100 19 I CA 1.623 62.825 61.300 -0.163 0.000 1.374 19 I CB -0.591 37.369 38.000 -0.066 0.000 1.057 19 I HN 0.247 nan 8.210 nan 0.000 0.413 20 T N 0.793 115.331 114.554 -0.026 0.000 2.746 20 T HA -0.168 4.182 4.350 -0.001 0.000 0.267 20 T C 2.056 176.732 174.700 -0.040 0.000 1.039 20 T CA 1.454 63.595 62.100 0.068 0.000 1.142 20 T CB -0.347 68.595 68.868 0.124 0.000 0.866 20 T HN 0.487 nan 8.240 nan 0.000 0.444 21 A N 1.091 123.877 122.820 -0.056 0.000 1.940 21 A HA 0.002 4.321 4.320 -0.001 0.000 0.219 21 A C 2.273 179.762 177.584 -0.159 0.000 1.176 21 A CA 1.214 53.231 52.037 -0.032 0.000 0.631 21 A CB -0.784 18.263 19.000 0.079 0.000 0.814 21 A HN 0.492 nan 8.150 nan 0.000 0.446 22 L N -2.350 118.661 121.223 -0.352 0.000 2.109 22 L HA -0.087 4.252 4.340 -0.001 0.000 0.207 22 L C 2.397 178.912 176.870 -0.592 0.000 1.086 22 L CA 0.850 55.288 54.840 -0.670 0.000 0.760 22 L CB -0.496 41.006 42.059 -0.928 0.000 0.910 22 L HN 0.315 nan 8.230 nan 0.000 0.437 23 F N 0.775 120.431 119.950 -0.489 0.000 2.102 23 F HA -0.191 4.335 4.527 -0.001 0.000 0.298 23 F C 2.521 178.056 175.800 -0.442 0.000 1.105 23 F CA 1.288 58.909 58.000 -0.631 0.000 1.239 23 F CB -0.581 37.605 39.000 -1.357 0.000 0.991 23 F HN 0.065 nan 8.300 nan 0.000 0.474 24 E N -0.297 119.819 120.200 -0.140 0.000 2.273 24 E HA -0.194 4.156 4.350 -0.001 0.000 0.198 24 E C 1.246 177.893 176.600 0.078 0.000 1.002 24 E CA 1.068 57.499 56.400 0.051 0.000 0.828 24 E CB -0.129 29.620 29.700 0.082 0.000 0.747 24 E HN 0.333 nan 8.360 nan 0.000 0.491 25 E N -0.597 119.635 120.200 0.052 0.000 2.419 25 E HA 0.088 4.438 4.350 -0.001 0.000 0.190 25 E C 0.714 177.469 176.600 0.258 0.000 1.040 25 E CA 0.343 56.838 56.400 0.159 0.000 0.900 25 E CB 0.833 30.670 29.700 0.229 0.000 1.054 25 E HN 0.338 nan 8.360 nan 0.000 0.462 26 G N 1.777 110.691 108.800 0.189 0.000 2.132 26 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.228 26 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.228 26 G C 0.103 175.168 174.900 0.275 0.000 1.000 26 G CA 0.165 45.395 45.100 0.218 0.000 0.693 26 G HN 0.292 nan 8.290 nan 0.000 0.515 27 L N 1.070 122.407 121.223 0.190 0.000 2.584 27 L HA 0.291 4.630 4.340 -0.001 0.000 0.272 27 L C 1.273 178.279 176.870 0.227 0.000 1.195 27 L CA 0.684 55.607 54.840 0.137 0.000 0.920 27 L CB 0.220 42.026 42.059 -0.421 0.000 1.173 27 L HN 0.264 nan 8.230 nan 0.000 0.489 28 D N 5.004 125.536 120.400 0.220 0.000 2.081 28 D HA -0.054 4.585 4.640 -0.001 0.000 0.194 28 D C 0.429 176.878 176.300 0.249 0.000 0.986 28 D CA 1.898 56.021 54.000 0.205 0.000 0.837 28 D CB 0.166 41.055 40.800 0.148 0.000 0.985 28 D HN 0.492 nan 8.370 nan 0.000 0.448 29 I N 0.137 120.842 120.570 0.225 0.000 2.730 29 I HA 0.280 4.449 4.170 -0.001 0.000 0.298 29 I C -1.081 175.181 176.117 0.242 0.000 1.089 29 I CA -1.012 60.453 61.300 0.276 0.000 1.041 29 I CB 2.958 41.142 38.000 0.306 0.000 1.235 29 I HN -0.124 nan 8.210 nan 0.000 0.423 30 L N 5.030 126.417 121.223 0.274 0.000 2.356 30 L HA 0.452 4.791 4.340 -0.001 0.000 0.277 30 L C -0.985 176.019 176.870 0.223 0.000 0.996 30 L CA -0.033 54.922 54.840 0.192 0.000 0.822 30 L CB 1.087 43.229 42.059 0.137 0.000 1.256 30 L HN 0.487 nan 8.230 nan 0.000 0.413 31 H N 5.716 124.866 119.070 0.134 0.000 2.641 31 H HA 0.279 4.835 4.556 -0.001 0.000 0.295 31 H C -0.870 174.447 175.328 -0.017 0.000 1.070 31 H CA -0.730 55.400 56.048 0.136 0.000 1.257 31 H CB 1.769 31.660 29.762 0.216 0.000 1.393 31 H HN 0.475 nan 8.280 nan 0.000 0.464 32 L N 5.584 126.819 121.223 0.020 0.000 2.342 32 L HA 0.169 4.508 4.340 -0.001 0.000 0.285 32 L C 0.151 176.932 176.870 -0.147 0.000 1.095 32 L CA 0.136 54.938 54.840 -0.064 0.000 0.843 32 L CB 0.059 42.102 42.059 -0.027 0.000 1.201 32 L HN 0.502 nan 8.230 nan 0.000 0.445 33 R N 4.640 124.978 120.500 -0.270 0.000 2.422 33 R HA 0.435 4.775 4.340 -0.001 0.000 0.307 33 R C -1.152 175.011 176.300 -0.228 0.000 1.004 33 R CA -0.588 55.328 56.100 -0.308 0.000 0.882 33 R CB 0.642 30.631 30.300 -0.519 0.000 1.164 33 R HN 0.381 nan 8.270 nan 0.000 0.489 34 K N 5.012 125.323 120.400 -0.148 0.000 2.679 34 K HA 0.294 4.613 4.320 -0.001 0.000 0.188 34 K C -2.716 173.873 176.600 -0.017 0.000 1.055 34 K CA -2.233 53.970 56.287 -0.140 0.000 1.006 34 K CB 1.608 34.016 32.500 -0.153 0.000 1.317 34 K HN 0.454 nan 8.250 nan 0.000 0.584 35 P HA -0.089 nan 4.420 nan 0.000 0.261 35 P C -0.277 177.041 177.300 0.031 0.000 1.173 35 P CA 0.495 63.595 63.100 -0.000 0.000 0.760 35 P CB 0.371 32.071 31.700 -0.001 0.000 0.783 36 E N 0.008 120.220 120.200 0.019 0.000 2.246 36 E HA -0.177 4.173 4.350 -0.001 0.000 0.173 36 E C -0.678 175.995 176.600 0.122 0.000 1.532 36 E CA 1.168 57.597 56.400 0.050 0.000 0.672 36 E CB -2.009 27.716 29.700 0.041 0.000 1.078 36 E HN 0.418 nan 8.360 nan 0.000 0.338 37 T N 0.466 115.134 114.554 0.190 0.000 2.912 37 T HA 0.444 4.793 4.350 -0.001 0.000 0.299 37 T C -2.614 172.306 174.700 0.367 0.000 1.052 37 T CA -1.462 60.829 62.100 0.317 0.000 0.996 37 T CB 2.246 71.394 68.868 0.467 0.000 1.070 37 T HN -0.154 nan 8.240 nan 0.000 0.465 38 P HA 0.285 nan 4.420 nan 0.000 0.261 38 P C 0.046 177.298 177.300 -0.081 0.000 1.183 38 P CA -0.064 63.035 63.100 -0.001 0.000 0.761 38 P CB 0.103 31.654 31.700 -0.248 0.000 0.785 42 S N 0.772 116.476 115.700 0.005 0.000 2.383 42 S HA -0.135 4.335 4.470 -0.001 0.000 0.227 42 S C 1.609 176.118 174.600 -0.151 0.000 1.026 42 S CA 1.743 60.030 58.200 0.145 0.000 0.981 42 S CB -0.082 63.219 63.200 0.168 0.000 0.818 42 S HN 0.490 nan 8.310 nan 0.000 0.472 43 E N 1.108 121.188 120.200 -0.199 0.000 2.072 43 E HA -0.094 4.255 4.350 -0.001 0.000 0.191 43 E C 2.348 178.852 176.600 -0.160 0.000 0.985 43 E CA 0.747 56.962 56.400 -0.308 0.000 0.801 43 E CB -0.098 29.643 29.700 0.068 0.000 0.750 43 E HN 0.405 nan 8.360 nan 0.000 0.452 44 R N 0.704 121.163 120.500 -0.068 0.000 2.083 44 R HA -0.129 4.211 4.340 -0.001 0.000 0.237 44 R C 2.582 178.877 176.300 -0.007 0.000 1.137 44 R CA 1.067 57.160 56.100 -0.012 0.000 0.951 44 R CB -0.534 29.759 30.300 -0.012 0.000 0.851 44 R HN 0.191 nan 8.270 nan 0.000 0.434 45 L N 1.055 122.276 121.223 -0.004 0.000 1.994 45 L HA -0.178 4.162 4.340 -0.001 0.000 0.208 45 L C 2.209 179.059 176.870 -0.033 0.000 1.071 45 L CA 1.390 56.240 54.840 0.017 0.000 0.745 45 L CB -0.189 41.938 42.059 0.114 0.000 0.892 45 L HN 0.197 nan 8.230 nan 0.000 0.431 46 L N -0.769 120.346 121.223 -0.179 0.000 2.079 46 L HA -0.235 4.104 4.340 -0.001 0.000 0.210 46 L C 2.438 179.339 176.870 0.051 0.000 1.081 46 L CA 1.712 56.389 54.840 -0.271 0.000 0.752 46 L CB -0.979 40.545 42.059 -0.891 0.000 0.896 46 L HN 0.297 nan 8.230 nan 0.000 0.433 47 T N -0.115 114.499 114.554 0.101 0.000 2.821 47 T HA -0.106 4.244 4.350 -0.001 0.000 0.267 47 T C 1.808 176.619 174.700 0.185 0.000 1.046 47 T CA 0.969 63.227 62.100 0.262 0.000 1.139 47 T CB -0.106 68.900 68.868 0.229 0.000 0.871 47 T HN 0.046 nan 8.240 nan 0.000 0.454 48 L N 0.944 122.241 121.223 0.124 0.000 2.217 48 L HA 0.228 4.568 4.340 -0.001 0.000 0.211 48 L C 1.025 177.974 176.870 0.131 0.000 1.107 48 L CA 0.776 55.676 54.840 0.101 0.000 0.783 48 L CB -0.735 41.359 42.059 0.058 0.000 0.919 48 L HN 0.428 nan 8.230 nan 0.000 0.442 49 I N -1.830 118.850 120.570 0.183 0.000 2.371 49 I HA 0.311 4.480 4.170 -0.001 0.000 0.290 49 I C -2.095 174.177 176.117 0.259 0.000 1.028 49 I CA -2.238 59.209 61.300 0.245 0.000 1.345 49 I CB 0.199 38.373 38.000 0.290 0.000 1.407 49 I HN -0.127 nan 8.210 nan 0.000 0.501 50 P HA -0.072 nan 4.420 nan 0.000 0.259 50 P C 0.355 177.524 177.300 -0.219 0.000 1.163 50 P CA 0.485 63.584 63.100 -0.002 0.000 0.760 50 P CB 0.476 32.178 31.700 0.004 0.000 0.762 51 E N 4.459 124.414 120.200 -0.407 0.000 2.108 51 E HA -0.315 4.034 4.350 -0.001 0.000 0.203 51 E C 1.600 177.858 176.600 -0.569 0.000 1.022 51 E CA 1.673 57.609 56.400 -0.773 0.000 0.823 51 E CB -0.395 29.050 29.700 -0.424 0.000 0.744 51 E HN 0.619 nan 8.360 nan 0.000 0.456 52 K N 0.374 120.502 120.400 -0.452 0.000 2.360 52 K HA -0.178 4.141 4.320 -0.001 0.000 0.201 52 K C 0.932 177.251 176.600 -0.468 0.000 1.046 52 K CA 1.399 57.417 56.287 -0.449 0.000 0.940 52 K CB -0.180 32.005 32.500 -0.526 0.000 0.748 52 K HN 0.199 nan 8.250 nan 0.000 0.465 53 Y N 0.702 120.832 120.300 -0.283 0.000 2.468 53 Y HA 0.179 4.729 4.550 -0.001 0.000 0.268 53 Y C 1.451 177.169 175.900 -0.303 0.000 1.177 53 Y CA -0.516 57.264 58.100 -0.534 0.000 1.265 53 Y CB -0.272 37.554 38.460 -1.057 0.000 1.103 53 Y HN 0.215 nan 8.280 nan 0.000 0.522 54 H N 0.315 119.320 119.070 -0.108 0.000 2.423 54 H HA -0.052 4.504 4.556 -0.001 0.000 0.297 54 H C 1.799 177.126 175.328 -0.001 0.000 1.075 54 H CA 0.841 56.878 56.048 -0.017 0.000 1.342 54 H CB 0.354 30.142 29.762 0.043 0.000 1.395 54 H HN 0.177 nan 8.280 nan 0.000 0.530 55 R N 1.291 121.855 120.500 0.107 0.000 2.340 55 R HA 0.019 4.359 4.340 -0.001 0.000 0.215 55 R C 0.437 176.776 176.300 0.065 0.000 1.017 55 R CA 0.333 56.477 56.100 0.073 0.000 1.111 55 R CB -0.012 30.317 30.300 0.049 0.000 1.049 55 R HN 0.257 nan 8.270 nan 0.000 0.490 56 R N 0.455 121.000 120.500 0.075 0.000 2.476 56 R HA 0.399 4.739 4.340 -0.001 0.000 0.276 56 R C 0.015 176.456 176.300 0.234 0.000 0.941 56 R CA -0.117 56.075 56.100 0.153 0.000 1.088 56 R CB 0.715 31.119 30.300 0.173 0.000 1.216 56 R HN 0.178 nan 8.270 nan 0.000 0.533 57 I N 1.322 121.986 120.570 0.158 0.000 2.404 57 I HA 0.302 4.472 4.170 -0.001 0.000 0.293 57 I C -0.277 175.850 176.117 0.017 0.000 0.992 57 I CA -1.003 60.379 61.300 0.136 0.000 1.149 57 I CB 2.327 40.402 38.000 0.126 0.000 1.315 57 I HN -0.384 nan 8.210 nan 0.000 0.446 58 V N 4.172 124.041 119.914 -0.075 0.000 2.555 58 V HA 0.426 4.546 4.120 -0.001 0.000 0.302 58 V C 0.016 176.082 176.094 -0.047 0.000 1.038 58 V CA -0.526 61.675 62.300 -0.165 0.000 0.887 58 V CB 1.924 33.439 31.823 -0.513 0.000 0.991 58 V HN 0.773 nan 8.190 nan 0.000 0.434 59 T N 1.942 116.544 114.554 0.079 0.000 2.855 59 T HA 0.411 4.760 4.350 -0.001 0.000 0.281 59 T C 0.584 175.536 174.700 0.421 0.000 1.007 59 T CA -0.366 61.864 62.100 0.217 0.000 1.009 59 T CB 0.731 69.699 68.868 0.167 0.000 0.983 59 T HN 0.794 nan 8.240 nan 0.000 0.455 60 H N 1.907 121.086 119.070 0.181 0.000 2.575 60 H HA 0.292 4.847 4.556 -0.001 0.000 0.267 60 H C -0.016 175.339 175.328 0.046 0.000 0.966 60 H CA -0.105 56.087 56.048 0.239 0.000 1.165 60 H CB 0.941 30.806 29.762 0.171 0.000 1.433 60 H HN 0.490 nan 8.280 nan 0.000 0.544 61 E N -0.258 119.980 120.200 0.063 0.000 2.433 61 E HA 0.178 4.528 4.350 -0.001 0.000 0.273 61 E C -0.715 175.749 176.600 -0.228 0.000 0.950 61 E CA -0.820 55.400 56.400 -0.300 0.000 0.796 61 E CB 1.097 30.602 29.700 -0.326 0.000 1.330 61 E HN 0.163 nan 8.360 nan 0.000 0.455 62 H N 1.542 120.530 119.070 -0.138 0.000 2.387 62 H HA -0.196 4.360 4.556 -0.001 0.000 0.315 62 H C 0.372 175.781 175.328 0.134 0.000 0.955 62 H CA 0.506 56.599 56.048 0.073 0.000 1.046 62 H CB -1.392 28.487 29.762 0.196 0.000 1.615 62 H HN 0.614 nan 8.280 nan 0.000 0.346 63 F N 0.023 120.070 119.950 0.161 0.000 2.307 63 F HA -0.279 4.248 4.527 -0.001 0.000 0.301 63 F C 2.518 178.387 175.800 0.115 0.000 1.076 63 F CA 0.835 58.876 58.000 0.068 0.000 1.383 63 F CB -0.297 38.696 39.000 -0.012 0.000 1.055 63 F HN 0.535 nan 8.300 nan 0.000 0.526 64 Y N -0.019 120.455 120.300 0.291 0.000 2.403 64 Y HA -0.110 4.440 4.550 -0.001 0.000 0.291 64 Y C 1.670 177.712 175.900 0.236 0.000 1.143 64 Y CA 0.728 58.962 58.100 0.223 0.000 1.257 64 Y CB -1.243 37.310 38.460 0.156 0.000 0.984 64 Y HN 0.037 nan 8.280 nan 0.000 0.550 65 L N 0.646 121.487 121.223 -0.637 0.000 2.265 65 L HA -0.153 4.186 4.340 -0.001 0.000 0.215 65 L C 2.747 179.627 176.870 0.016 0.000 1.117 65 L CA 1.161 55.765 54.840 -0.394 0.000 0.782 65 L CB -0.582 41.288 42.059 -0.314 0.000 0.914 65 L HN 0.201 nan 8.230 nan 0.000 0.441 66 K N 0.651 121.099 120.400 0.079 0.000 2.009 66 K HA -0.204 4.116 4.320 -0.001 0.000 0.210 66 K C 1.787 178.476 176.600 0.148 0.000 1.049 66 K CA 1.684 58.060 56.287 0.147 0.000 0.929 66 K CB 0.077 32.714 32.500 0.229 0.000 0.714 66 K HN 0.313 nan 8.250 nan 0.000 0.440 67 E N 0.139 120.426 120.200 0.146 0.000 2.250 67 E HA -0.103 4.247 4.350 -0.001 0.000 0.192 67 E C 1.909 178.552 176.600 0.072 0.000 0.986 67 E CA 0.412 56.878 56.400 0.109 0.000 0.849 67 E CB 0.027 29.795 29.700 0.113 0.000 0.797 67 E HN 0.324 nan 8.360 nan 0.000 0.482 68 E N 0.286 120.530 120.200 0.072 0.000 2.051 68 E HA -0.127 4.223 4.350 -0.001 0.000 0.192 68 E C 0.790 177.257 176.600 -0.221 0.000 0.991 68 E CA 1.140 57.517 56.400 -0.038 0.000 0.799 68 E CB -0.109 29.606 29.700 0.025 0.000 0.748 68 E HN 0.142 nan 8.360 nan 0.000 0.449 69 F N -0.237 119.713 119.950 0.001 0.000 2.639 69 F HA 0.286 4.813 4.527 -0.000 0.000 0.302 69 F C 0.467 176.354 175.800 0.146 0.000 1.097 69 F CA 0.036 58.069 58.000 0.054 0.000 1.294 69 F CB -0.203 38.733 39.000 -0.107 0.000 1.027 69 F HN -0.051 nan 8.300 nan 0.000 0.550 70 N N 1.200 120.020 118.700 0.199 0.000 2.740 70 N HA -0.213 4.526 4.740 -0.001 0.000 0.248 70 N C -0.293 175.318 175.510 0.169 0.000 1.062 70 N CA 0.204 53.349 53.050 0.160 0.000 0.704 70 N CB -1.188 37.384 38.487 0.141 0.000 0.968 70 N HN 0.289 nan 8.380 nan 0.000 0.547 74 I N -2.801 117.716 120.570 -0.087 0.000 2.892 74 I HA 0.843 5.013 4.170 -0.001 0.000 0.306 74 I C -1.143 174.823 176.117 -0.252 0.000 1.078 74 I CA -1.205 59.891 61.300 -0.340 0.000 1.032 74 I CB 2.578 39.905 38.000 -1.122 0.000 1.229 74 I HN 0.554 nan 8.210 nan 0.000 0.435 75 H N 4.293 123.168 119.070 -0.325 0.000 2.762 75 H HA 0.573 5.128 4.556 -0.001 0.000 0.310 75 H C -1.100 174.077 175.328 -0.252 0.000 1.004 75 H CA -0.439 55.386 56.048 -0.373 0.000 1.267 75 H CB 1.034 30.399 29.762 -0.662 0.000 1.437 75 H HN 0.605 nan 8.280 nan 0.000 0.498 76 L N 4.550 125.518 121.223 -0.424 0.000 2.485 76 L HA 0.159 4.499 4.340 -0.001 0.000 0.275 76 L C 0.223 176.975 176.870 -0.197 0.000 1.207 76 L CA 0.121 54.870 54.840 -0.153 0.000 0.855 76 L CB 0.209 42.185 42.059 -0.138 0.000 1.114 76 L HN 0.838 nan 8.230 nan 0.000 0.485 77 N N 0.711 119.411 118.700 -0.000 0.000 3.020 77 N HA 0.466 5.205 4.740 -0.001 0.000 0.248 77 N C 0.150 175.683 175.510 0.039 0.000 1.480 77 N CA -0.251 52.811 53.050 0.021 0.000 0.874 77 N CB 1.046 39.597 38.487 0.106 0.000 1.433 77 N HN 0.374 nan 8.380 nan 0.000 0.530 78 A N 0.469 123.319 122.820 0.050 0.000 1.896 78 A HA -0.249 4.071 4.320 -0.001 0.000 0.220 78 A C 1.943 179.535 177.584 0.013 0.000 1.206 78 A CA 1.928 53.985 52.037 0.033 0.000 0.647 78 A CB -0.898 18.123 19.000 0.036 0.000 0.828 78 A HN 0.705 nan 8.150 nan 0.000 0.455 79 R N -0.817 119.686 120.500 0.005 0.000 2.148 79 R HA -0.012 4.328 4.340 -0.001 0.000 0.223 79 R C -0.382 175.873 176.300 -0.074 0.000 1.088 79 R CA 1.206 57.287 56.100 -0.031 0.000 0.985 79 R CB -0.118 30.158 30.300 -0.039 0.000 0.880 79 R HN 0.604 nan 8.270 nan 0.000 0.451 80 N N 0.351 119.008 118.700 -0.072 0.000 2.790 80 N HA 0.104 4.843 4.740 -0.001 0.000 0.256 80 N C -2.318 173.236 175.510 0.072 0.000 1.409 80 N CA -1.050 51.926 53.050 -0.124 0.000 0.799 80 N CB 1.667 39.851 38.487 -0.506 0.000 1.170 80 N HN -0.042 nan 8.380 nan 0.000 0.507 81 P HA -0.038 nan 4.420 nan 0.000 0.237 81 P C -0.672 176.687 177.300 0.097 0.000 1.178 81 P CA 0.673 63.815 63.100 0.069 0.000 0.766 81 P CB 0.306 32.029 31.700 0.039 0.000 0.876 82 S N -0.994 114.800 115.700 0.157 0.000 2.540 82 S HA 0.394 4.863 4.470 -0.001 0.000 0.275 82 S C -0.344 174.363 174.600 0.178 0.000 1.123 82 S CA -0.989 57.289 58.200 0.130 0.000 0.907 82 S CB 1.840 65.096 63.200 0.093 0.000 1.081 82 S HN 0.084 nan 8.310 nan 0.000 0.476 83 E N 1.785 121.995 120.200 0.018 0.000 2.408 83 E HA 0.337 4.686 4.350 -0.001 0.000 0.259 83 E C -2.283 174.361 176.600 0.074 0.000 1.110 83 E CA -1.532 54.789 56.400 -0.132 0.000 0.929 83 E CB -0.507 29.045 29.700 -0.248 0.000 0.971 83 E HN 0.410 nan 8.360 nan 0.000 0.438 84 P HA -0.052 nan 4.420 nan 0.000 0.272 84 P C 0.267 177.716 177.300 0.248 0.000 1.223 84 P CA 0.087 63.303 63.100 0.193 0.000 0.784 84 P CB 0.642 32.480 31.700 0.230 0.000 0.923 85 H N 0.746 119.886 119.070 0.117 0.000 2.079 85 H HA -0.229 4.326 4.556 -0.001 0.000 0.202 85 H C 0.363 175.747 175.328 0.094 0.000 1.107 85 H CA 1.607 57.709 56.048 0.089 0.000 1.569 85 H CB -0.055 29.751 29.762 0.073 0.000 1.914 85 H HN 0.515 nan 8.280 nan 0.000 0.843 86 D N 0.051 120.596 120.400 0.242 0.000 3.163 86 D HA 0.025 4.665 4.640 -0.001 0.000 0.284 86 D C -0.724 175.659 176.300 0.139 0.000 1.368 86 D CA -0.090 53.991 54.000 0.136 0.000 0.895 86 D CB -0.381 40.467 40.800 0.079 0.000 1.061 86 D HN 0.240 nan 8.370 nan 0.000 0.496 87 Y N 1.890 122.223 120.300 0.054 0.000 2.702 87 Y HA 0.167 4.716 4.550 -0.001 0.000 0.336 87 Y C -0.329 175.573 175.900 0.003 0.000 1.235 87 Y CA -0.423 57.693 58.100 0.026 0.000 1.492 87 Y CB 0.642 39.100 38.460 -0.003 0.000 1.308 87 Y HN 0.158 nan 8.280 nan 0.000 0.589 88 A N 4.558 126.872 122.820 -0.844 0.000 2.499 88 A HA 0.746 5.066 4.320 -0.001 0.000 0.280 88 A C -0.249 176.810 177.584 -0.874 0.000 1.135 88 A CA 0.239 51.898 52.037 -0.630 0.000 0.744 88 A CB 0.489 19.319 19.000 -0.284 0.000 1.213 88 A HN 1.522 nan 8.150 nan 0.000 0.434 89 G N 0.619 108.966 108.800 -0.755 0.000 2.333 89 G HA2 0.360 4.319 3.960 -0.001 0.000 0.288 89 G HA3 0.360 4.319 3.960 -0.001 0.000 0.288 89 G C -1.186 173.717 174.900 0.004 0.000 1.286 89 G CA -0.830 44.050 45.100 -0.366 0.000 0.865 89 G HN 0.990 nan 8.290 nan 0.000 0.506 90 H N -0.015 119.090 119.070 0.058 0.000 2.975 90 H HA 0.457 5.012 4.556 -0.001 0.000 0.303 90 H C -0.626 174.764 175.328 0.105 0.000 1.023 90 H CA 0.929 57.012 56.048 0.058 0.000 1.473 90 H CB 0.947 30.717 29.762 0.014 0.000 1.498 90 H HN 0.530 nan 8.280 nan 0.000 0.549 91 V N 4.951 124.770 119.914 -0.158 0.000 2.823 91 V HA 0.581 4.700 4.120 -0.001 0.000 0.312 91 V C -0.954 175.055 176.094 -0.141 0.000 1.072 91 V CA 0.031 62.294 62.300 -0.061 0.000 0.937 91 V CB 2.130 33.972 31.823 0.032 0.000 1.013 91 V HN 1.005 nan 8.190 nan 0.000 0.430 92 S N 5.068 120.705 115.700 -0.106 0.000 2.596 92 S HA 0.882 5.352 4.470 -0.001 0.000 0.270 92 S C -0.659 173.521 174.600 -0.701 0.000 1.155 92 S CA -0.215 57.851 58.200 -0.223 0.000 0.827 92 S CB 1.260 64.415 63.200 -0.075 0.000 1.130 92 S HN 2.161 nan 8.310 nan 0.000 0.467 93 C N -0.224 118.513 119.300 -0.939 0.000 3.320 93 C HA 0.914 5.374 4.460 -0.001 0.000 0.335 93 C C -0.543 174.105 174.990 -0.571 0.000 1.430 93 C CA -0.589 57.731 59.018 -1.163 0.000 1.271 93 C CB 0.826 27.924 27.740 -1.071 0.000 1.609 93 C HN 0.948 nan 8.230 nan 0.000 0.457 94 S N -0.028 115.458 115.700 -0.355 0.000 2.525 94 S HA 0.785 5.254 4.470 -0.001 0.000 0.290 94 S C -0.486 173.932 174.600 -0.304 0.000 1.152 94 S CA -0.306 57.823 58.200 -0.119 0.000 1.072 94 S CB 0.912 64.153 63.200 0.068 0.000 1.027 94 S HN 0.951 nan 8.310 nan 0.000 0.500 95 C N 1.291 120.387 119.300 -0.340 0.000 2.707 95 C HA 0.569 5.029 4.460 -0.001 0.000 0.313 95 C C 0.037 174.720 174.990 -0.512 0.000 1.209 95 C CA -0.787 58.027 59.018 -0.339 0.000 1.635 95 C CB 0.662 28.355 27.740 -0.077 0.000 2.206 95 C HN 1.083 nan 8.230 nan 0.000 0.485 96 H N 0.052 119.208 119.070 0.143 0.000 2.651 96 H HA 0.446 5.002 4.556 -0.001 0.000 0.241 96 H C 0.077 175.533 175.328 0.212 0.000 1.225 96 H CA 0.175 56.330 56.048 0.178 0.000 0.942 96 H CB 0.256 30.067 29.762 0.081 0.000 1.996 96 H HN 0.693 nan 8.280 nan 0.000 0.600 97 S N -1.725 114.180 115.700 0.341 0.000 2.597 97 S HA 0.138 4.608 4.470 -0.001 0.000 0.274 97 S C 0.331 175.074 174.600 0.239 0.000 1.132 97 S CA -0.706 57.710 58.200 0.361 0.000 0.835 97 S CB 0.785 64.097 63.200 0.186 0.000 1.092 97 S HN -0.081 nan 8.310 nan 0.000 0.457 98 V N 1.536 121.574 119.914 0.207 0.000 2.407 98 V HA -0.119 4.000 4.120 -0.001 0.000 0.248 98 V C 2.698 178.819 176.094 0.044 0.000 1.055 98 V CA 2.390 64.722 62.300 0.053 0.000 1.049 98 V CB -0.966 30.872 31.823 0.026 0.000 0.662 98 V HN 1.007 nan 8.190 nan 0.000 0.455 99 E N 0.060 120.301 120.200 0.068 0.000 2.047 99 E HA -0.244 4.106 4.350 -0.001 0.000 0.191 99 E C 2.251 178.885 176.600 0.057 0.000 0.987 99 E CA 1.395 57.827 56.400 0.052 0.000 0.799 99 E CB -0.042 29.691 29.700 0.055 0.000 0.752 99 E HN 0.680 nan 8.360 nan 0.000 0.449 100 E N -0.137 120.109 120.200 0.076 0.000 2.049 100 E HA -0.206 4.144 4.350 -0.001 0.000 0.198 100 E C 2.190 178.829 176.600 0.065 0.000 1.007 100 E CA 1.638 58.084 56.400 0.077 0.000 0.809 100 E CB 0.035 29.787 29.700 0.086 0.000 0.749 100 E HN 0.154 nan 8.360 nan 0.000 0.450 101 V N 1.541 121.483 119.914 0.047 0.000 2.332 101 V HA -0.305 3.814 4.120 -0.001 0.000 0.248 101 V C 2.396 178.490 176.094 0.001 0.000 1.055 101 V CA 2.066 64.385 62.300 0.032 0.000 1.038 101 V CB -0.529 31.302 31.823 0.014 0.000 0.651 101 V HN 0.257 nan 8.190 nan 0.000 0.450 102 K N 0.773 121.166 120.400 -0.010 0.000 2.009 102 K HA -0.172 4.147 4.320 -0.001 0.000 0.210 102 K C 1.049 177.623 176.600 -0.043 0.000 1.049 102 K CA 1.837 58.094 56.287 -0.049 0.000 0.929 102 K CB -0.145 32.342 32.500 -0.022 0.000 0.714 102 K HN 0.493 nan 8.250 nan 0.000 0.440 103 N N 0.703 119.427 118.700 0.040 0.000 2.575 103 N HA 0.062 4.801 4.740 -0.001 0.000 0.275 103 N C 0.158 175.813 175.510 0.242 0.000 1.202 103 N CA 0.219 53.339 53.050 0.117 0.000 0.945 103 N CB 1.165 39.719 38.487 0.111 0.000 1.247 103 N HN 0.208 nan 8.380 nan 0.000 0.510 104 R N -0.214 120.422 120.500 0.228 0.000 2.700 104 R HA 0.022 4.361 4.340 -0.001 0.000 0.151 104 R C 1.736 178.274 176.300 0.397 0.000 0.918 104 R CA 0.164 56.526 56.100 0.437 0.000 1.891 104 R CB 0.196 30.688 30.300 0.320 0.000 1.667 104 R HN 0.087 nan 8.270 nan 0.000 0.523 105 K N 0.196 120.691 120.400 0.159 0.000 2.127 105 K HA -0.213 4.107 4.320 -0.001 0.000 0.208 105 K C 0.848 177.541 176.600 0.155 0.000 1.047 105 K CA 2.063 58.443 56.287 0.155 0.000 0.927 105 K CB -0.437 32.088 32.500 0.042 0.000 0.716 105 K HN 0.475 nan 8.250 nan 0.000 0.450 106 H N -1.150 117.834 119.070 -0.144 0.000 2.563 106 H HA 0.027 4.582 4.556 -0.001 0.000 0.272 106 H C 0.418 175.430 175.328 -0.527 0.000 1.005 106 H CA 0.113 55.944 56.048 -0.361 0.000 1.171 106 H CB 0.043 29.499 29.762 -0.509 0.000 1.351 106 H HN 0.196 nan 8.280 nan 0.000 0.602 107 F N -0.853 119.126 119.950 0.049 0.000 2.664 107 F HA 0.196 4.723 4.527 -0.001 0.000 0.303 107 F C -0.466 174.980 175.800 -0.589 0.000 1.092 107 F CA -0.186 57.668 58.000 -0.244 0.000 1.305 107 F CB 0.203 39.018 39.000 -0.310 0.000 1.054 107 F HN -0.021 nan 8.300 nan 0.000 0.565 108 Y N -0.903 119.445 120.300 0.079 0.000 2.615 108 Y HA 0.249 4.798 4.550 -0.001 0.000 0.341 108 Y C 1.031 176.886 175.900 -0.076 0.000 1.089 108 Y CA -1.602 56.481 58.100 -0.028 0.000 1.049 108 Y CB 0.795 39.238 38.460 -0.027 0.000 1.296 108 Y HN -0.245 nan 8.280 nan 0.000 0.470 109 D N 0.346 120.693 120.400 -0.088 0.000 2.178 109 D HA -0.103 4.536 4.640 -0.001 0.000 0.202 109 D C -0.604 175.770 176.300 0.122 0.000 0.974 109 D CA 1.996 55.898 54.000 -0.163 0.000 0.841 109 D CB 0.235 40.600 40.800 -0.725 0.000 0.953 109 D HN 0.467 nan 8.370 nan 0.000 0.478 110 Y N -2.190 118.206 120.300 0.160 0.000 2.687 110 Y HA 0.393 4.943 4.550 -0.001 0.000 0.338 110 Y C -1.228 174.787 175.900 0.192 0.000 1.189 110 Y CA -1.908 56.323 58.100 0.218 0.000 1.097 110 Y CB 0.533 39.163 38.460 0.283 0.000 1.342 110 Y HN -0.227 nan 8.280 nan 0.000 0.461 111 V N -0.605 119.611 119.914 0.503 0.000 3.040 111 V HA 0.776 4.895 4.120 -0.001 0.000 0.312 111 V C -1.087 175.296 176.094 0.482 0.000 1.115 111 V CA -0.867 61.627 62.300 0.323 0.000 0.998 111 V CB 2.173 34.060 31.823 0.107 0.000 1.042 111 V HN 0.781 nan 8.190 nan 0.000 0.433 115 P HA 0.469 nan 4.420 nan 0.000 0.291 115 P C 0.646 178.049 177.300 0.172 0.000 1.340 115 P CA -0.659 62.528 63.100 0.145 0.000 0.799 115 P CB 0.326 32.064 31.700 0.062 0.000 0.917 116 I N 1.965 122.569 120.570 0.056 0.000 2.394 116 I HA -0.107 4.063 4.170 -0.001 0.000 0.251 116 I C 0.610 176.463 176.117 -0.441 0.000 1.136 116 I CA 1.444 62.628 61.300 -0.193 0.000 1.425 116 I CB -0.847 36.879 38.000 -0.457 0.000 1.079 116 I HN 0.331 nan 8.210 nan 0.000 0.425 128 T N 2.783 117.214 114.554 -0.204 0.000 3.310 128 T HA 0.256 4.606 4.350 -0.001 0.000 0.266 128 T C -0.883 173.590 174.700 -0.378 0.000 0.842 128 T CA 0.280 62.176 62.100 -0.340 0.000 0.815 128 T CB -0.417 68.146 68.868 -0.508 0.000 1.247 128 T HN 0.556 nan 8.240 nan 0.000 0.697 129 Y N 1.829 122.097 120.300 -0.054 0.000 2.518 129 Y HA 0.736 5.286 4.550 -0.001 0.000 0.332 129 Y C 0.687 176.549 175.900 -0.064 0.000 1.276 129 Y CA -0.595 57.463 58.100 -0.069 0.000 1.418 129 Y CB 0.876 39.266 38.460 -0.117 0.000 1.527 129 Y HN -0.081 nan 8.280 nan 0.000 0.549 130 T N -0.116 114.516 114.554 0.131 0.000 2.921 130 T HA 0.447 4.797 4.350 -0.001 0.000 0.297 130 T C 0.714 175.444 174.700 0.050 0.000 1.013 130 T CA -0.327 61.815 62.100 0.070 0.000 0.990 130 T CB 1.661 70.566 68.868 0.061 0.000 1.023 130 T HN 0.796 nan 8.240 nan 0.000 0.447 131 A N 1.878 124.750 122.820 0.088 0.000 2.009 131 A HA -0.203 4.117 4.320 -0.001 0.000 0.222 131 A C 2.044 179.744 177.584 0.193 0.000 1.175 131 A CA 2.259 54.409 52.037 0.190 0.000 0.651 131 A CB -0.520 18.643 19.000 0.272 0.000 0.815 131 A HN 0.927 nan 8.150 nan 0.000 0.459 132 E N -0.284 119.986 120.200 0.118 0.000 2.046 132 E HA -0.205 4.144 4.350 -0.001 0.000 0.190 132 E C 2.063 178.701 176.600 0.064 0.000 0.982 132 E CA 1.107 57.564 56.400 0.094 0.000 0.800 132 E CB -0.153 29.588 29.700 0.068 0.000 0.756 132 E HN 0.892 nan 8.360 nan 0.000 0.449 133 E N 0.198 120.423 120.200 0.041 0.000 2.268 133 E HA -0.188 4.162 4.350 -0.001 0.000 0.195 133 E C 2.042 178.625 176.600 -0.029 0.000 0.995 133 E CA 0.552 56.964 56.400 0.019 0.000 0.836 133 E CB -0.111 29.613 29.700 0.039 0.000 0.763 133 E HN 0.184 nan 8.360 nan 0.000 0.491 134 L N 1.201 122.382 121.223 -0.070 0.000 2.072 134 L HA -0.025 4.314 4.340 -0.001 0.000 0.205 134 L C 2.502 179.328 176.870 -0.073 0.000 1.079 134 L CA 1.559 56.260 54.840 -0.231 0.000 0.752 134 L CB -0.243 41.466 42.059 -0.583 0.000 0.906 134 L HN 0.037 nan 8.230 nan 0.000 0.436 135 R N -0.875 119.693 120.500 0.114 0.000 2.090 135 R HA -0.094 4.245 4.340 -0.001 0.000 0.228 135 R C 2.023 178.349 176.300 0.044 0.000 1.110 135 R CA 0.955 57.144 56.100 0.149 0.000 0.973 135 R CB -0.167 30.229 30.300 0.160 0.000 0.869 135 R HN 0.374 nan 8.270 nan 0.000 0.440 136 E N 0.655 120.868 120.200 0.022 0.000 2.077 136 E HA -0.146 4.203 4.350 -0.001 0.000 0.193 136 E C 1.868 178.455 176.600 -0.021 0.000 0.989 136 E CA 1.289 57.691 56.400 0.004 0.000 0.800 136 E CB -0.133 29.572 29.700 0.007 0.000 0.746 136 E HN 0.308 nan 8.360 nan 0.000 0.452 137 A N 1.167 123.957 122.820 -0.050 0.000 2.119 137 A HA -0.170 4.150 4.320 -0.001 0.000 0.217 137 A C 2.099 179.620 177.584 -0.104 0.000 1.153 137 A CA 1.236 53.223 52.037 -0.084 0.000 0.692 137 A CB -0.344 18.579 19.000 -0.128 0.000 0.799 137 A HN 0.226 nan 8.150 nan 0.000 0.458 138 Q N 0.048 119.795 119.800 -0.087 0.000 2.096 138 Q HA -0.108 4.231 4.340 -0.001 0.000 0.197 138 Q C 1.725 177.692 176.000 -0.055 0.000 0.964 138 Q CA 1.422 57.171 55.803 -0.089 0.000 0.838 138 Q CB -0.087 28.634 28.738 -0.028 0.000 0.906 138 Q HN 0.645 nan 8.270 nan 0.000 0.444 139 K N -0.064 120.318 120.400 -0.029 0.000 2.155 139 K HA 0.000 4.320 4.320 -0.001 0.000 0.203 139 K C 1.781 178.370 176.600 -0.019 0.000 1.052 139 K CA 0.825 57.102 56.287 -0.018 0.000 0.948 139 K CB 0.031 32.527 32.500 -0.006 0.000 0.728 139 K HN 0.167 nan 8.250 nan 0.000 0.448 140 A N 1.353 124.158 122.820 -0.024 0.000 2.239 140 A HA -0.078 4.241 4.320 -0.001 0.000 0.209 140 A C 0.339 177.910 177.584 -0.022 0.000 1.171 140 A CA 0.625 52.650 52.037 -0.020 0.000 0.768 140 A CB -0.120 18.866 19.000 -0.023 0.000 0.790 140 A HN 0.188 nan 8.150 nan 0.000 0.478 141 K N -2.162 118.220 120.400 -0.030 0.000 3.472 141 K HA -0.233 4.087 4.320 -0.001 0.000 0.315 141 K C 0.836 177.417 176.600 -0.031 0.000 1.320 141 K CA 1.362 57.635 56.287 -0.024 0.000 0.962 141 K CB -2.501 30.000 32.500 0.001 0.000 1.251 141 K HN 0.622 nan 8.250 nan 0.000 0.443 142 I N 0.713 121.250 120.570 -0.055 0.000 2.179 142 I HA -0.142 4.028 4.170 -0.001 0.000 0.242 142 I C 1.611 177.679 176.117 -0.081 0.000 1.088 142 I CA 1.119 62.377 61.300 -0.070 0.000 1.357 142 I CB -0.003 37.952 38.000 -0.076 0.000 1.051 142 I HN 0.227 nan 8.210 nan 0.000 0.409 143 I N 1.766 122.257 120.570 -0.133 0.000 2.315 143 I HA 0.167 4.336 4.170 -0.001 0.000 0.291 143 I C -0.850 175.185 176.117 -0.137 0.000 1.006 143 I CA -0.308 60.876 61.300 -0.193 0.000 1.265 143 I CB 0.332 38.060 38.000 -0.453 0.000 1.387 143 I HN 0.153 nan 8.210 nan 0.000 0.475 144 D N 3.495 123.865 120.400 -0.051 0.000 3.057 144 D HA 0.148 4.788 4.640 -0.001 0.000 0.328 144 D C 0.582 176.911 176.300 0.048 0.000 1.317 144 D CA 0.041 54.037 54.000 -0.007 0.000 0.973 144 D CB 0.529 41.343 40.800 0.024 0.000 1.424 144 D HN 0.385 nan 8.370 nan 0.000 0.569 145 S N -1.269 114.466 115.700 0.059 0.000 2.488 145 S HA -0.224 4.246 4.470 -0.001 0.000 0.246 145 S C 1.276 175.950 174.600 0.123 0.000 0.992 145 S CA 1.328 59.577 58.200 0.082 0.000 0.963 145 S CB -0.435 62.809 63.200 0.073 0.000 0.754 145 S HN 0.548 nan 8.310 nan 0.000 0.519 146 K N 0.445 120.933 120.400 0.147 0.000 2.374 146 K HA 0.340 4.659 4.320 -0.001 0.000 0.196 146 K C 0.346 177.091 176.600 0.242 0.000 1.023 146 K CA -0.022 56.397 56.287 0.220 0.000 1.103 146 K CB 0.482 33.116 32.500 0.222 0.000 0.848 146 K HN 0.318 nan 8.250 nan 0.000 0.528 150 L N 1.097 122.058 121.223 -0.437 0.000 2.445 150 L HA 0.949 5.288 4.340 -0.001 0.000 0.262 150 L C -0.019 176.781 176.870 -0.118 0.000 0.974 150 L CA 1.172 55.828 54.840 -0.307 0.000 0.822 150 L CB 2.347 44.180 42.059 -0.377 0.000 1.339 150 L HN 2.589 nan 8.230 nan 0.000 0.409 151 G N 2.409 111.185 108.800 -0.039 0.000 3.199 151 G HA2 0.479 4.438 3.960 -0.001 0.000 0.680 151 G HA3 0.479 4.438 3.960 -0.001 0.000 0.680 151 G C 0.423 175.423 174.900 0.167 0.000 1.197 151 G CA -0.167 44.967 45.100 0.055 0.000 1.143 151 G HN 2.132 nan 8.290 nan 0.000 0.492 152 G N 0.331 109.205 108.800 0.123 0.000 2.246 152 G HA2 -0.139 3.820 3.960 -0.001 0.000 0.273 152 G HA3 -0.139 3.820 3.960 -0.001 0.000 0.273 152 G C 0.423 175.336 174.900 0.021 0.000 1.055 152 G CA 0.576 45.746 45.100 0.118 0.000 0.851 152 G HN 1.550 nan 8.290 nan 0.000 0.500 153 I N 0.600 121.178 120.570 0.012 0.000 2.428 153 I HA 0.546 4.715 4.170 -0.001 0.000 0.296 153 I C 0.383 176.442 176.117 -0.097 0.000 0.985 153 I CA -0.732 60.530 61.300 -0.064 0.000 1.260 153 I CB 1.537 39.522 38.000 -0.025 0.000 1.389 153 I HN 0.496 nan 8.210 nan 0.000 0.484 154 N N 2.776 121.397 118.700 -0.132 0.000 3.364 154 N HA 0.087 4.827 4.740 -0.001 0.000 0.294 154 N C 0.025 175.490 175.510 -0.075 0.000 1.562 154 N CA -0.881 52.126 53.050 -0.072 0.000 0.862 154 N CB 0.293 38.738 38.487 -0.070 0.000 1.691 154 N HN 0.595 nan 8.380 nan 0.000 0.572 155 E N -1.104 119.078 120.200 -0.030 0.000 2.268 155 E HA -0.153 4.196 4.350 -0.001 0.000 0.195 155 E C -0.262 176.304 176.600 -0.056 0.000 0.995 155 E CA 1.227 57.597 56.400 -0.051 0.000 0.836 155 E CB -0.266 29.435 29.700 0.002 0.000 0.763 155 E HN 0.487 nan 8.360 nan 0.000 0.491 156 D N 1.313 121.674 120.400 -0.065 0.000 2.249 156 D HA -0.078 4.562 4.640 -0.001 0.000 0.205 156 D C 0.890 177.139 176.300 -0.084 0.000 0.962 156 D CA 1.149 55.107 54.000 -0.069 0.000 0.860 156 D CB -0.029 40.727 40.800 -0.074 0.000 0.955 156 D HN 0.482 nan 8.370 nan 0.000 0.505 157 N N -0.367 118.255 118.700 -0.129 0.000 2.197 157 N HA 0.018 4.757 4.740 -0.001 0.000 0.228 157 N C 1.214 176.711 175.510 -0.022 0.000 1.212 157 N CA -0.184 52.802 53.050 -0.108 0.000 0.883 157 N CB -0.096 38.177 38.487 -0.357 0.000 1.107 157 N HN -0.075 nan 8.380 nan 0.000 0.519 158 L N 0.473 121.668 121.223 -0.047 0.000 2.017 158 L HA 0.064 4.404 4.340 -0.001 0.000 0.208 158 L C 1.604 178.469 176.870 -0.008 0.000 1.073 158 L CA 1.548 56.368 54.840 -0.033 0.000 0.745 158 L CB -0.462 41.550 42.059 -0.078 0.000 0.894 158 L HN 0.177 nan 8.230 nan 0.000 0.432 159 L N -0.488 120.721 121.223 -0.024 0.000 2.131 159 L HA -0.201 4.139 4.340 -0.001 0.000 0.210 159 L C 2.486 179.344 176.870 -0.020 0.000 1.092 159 L CA 1.600 56.420 54.840 -0.034 0.000 0.759 159 L CB -1.451 40.591 42.059 -0.028 0.000 0.903 159 L HN 0.507 nan 8.230 nan 0.000 0.435 160 E N -0.044 120.172 120.200 0.027 0.000 2.204 160 E HA -0.155 4.195 4.350 -0.001 0.000 0.194 160 E C 2.348 179.024 176.600 0.128 0.000 0.989 160 E CA 0.525 56.939 56.400 0.024 0.000 0.824 160 E CB 0.157 29.939 29.700 0.136 0.000 0.756 160 E HN 0.449 nan 8.360 nan 0.000 0.477 161 I N 0.946 121.678 120.570 0.270 0.000 2.277 161 I HA -0.219 3.950 4.170 -0.001 0.000 0.243 161 I C 2.336 178.686 176.117 0.388 0.000 1.094 161 I CA 1.135 62.720 61.300 0.475 0.000 1.393 161 I CB -0.142 38.010 38.000 0.253 0.000 1.078 161 I HN 0.077 nan 8.210 nan 0.000 0.417 162 K N 0.380 120.854 120.400 0.122 0.000 2.283 162 K HA -0.150 4.170 4.320 -0.001 0.000 0.202 162 K C 1.182 177.724 176.600 -0.096 0.000 1.048 162 K CA 1.586 57.877 56.287 0.007 0.000 0.948 162 K CB -0.180 32.245 32.500 -0.124 0.000 0.742 162 K HN 0.135 nan 8.250 nan 0.000 0.458 163 D N 0.595 120.924 120.400 -0.118 0.000 2.224 163 D HA -0.066 4.573 4.640 -0.001 0.000 0.205 163 D C 1.025 177.226 176.300 -0.164 0.000 0.965 163 D CA 0.857 54.756 54.000 -0.169 0.000 0.852 163 D CB -0.157 40.510 40.800 -0.222 0.000 0.947 163 D HN 0.298 nan 8.370 nan 0.000 0.494 164 F N -0.294 119.647 119.950 -0.015 0.000 2.748 164 F HA 0.142 4.668 4.527 -0.001 0.000 0.299 164 F C 1.937 177.571 175.800 -0.278 0.000 1.154 164 F CA 0.469 58.388 58.000 -0.135 0.000 1.446 164 F CB 0.347 39.265 39.000 -0.137 0.000 1.112 164 F HN 0.070 nan 8.300 nan 0.000 0.584 165 G N -0.361 108.422 108.800 -0.027 0.000 2.175 165 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.244 165 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.244 165 G C 0.222 175.067 174.900 -0.091 0.000 0.982 165 G CA -0.682 44.367 45.100 -0.084 0.000 0.641 165 G HN 0.118 nan 8.290 nan 0.000 0.527 166 F N 1.161 121.127 119.950 0.027 0.000 2.607 166 F HA 0.406 4.933 4.527 -0.001 0.000 0.374 166 F C 1.857 177.642 175.800 -0.025 0.000 1.104 166 F CA 1.317 59.312 58.000 -0.009 0.000 1.296 166 F CB 1.041 40.030 39.000 -0.018 0.000 1.085 166 F HN 0.036 nan 8.300 nan 0.000 0.584 167 G N 1.689 110.601 108.800 0.187 0.000 2.848 167 G HA2 0.417 4.376 3.960 -0.001 0.000 0.208 167 G HA3 0.417 4.376 3.960 -0.001 0.000 0.208 167 G C 0.442 175.369 174.900 0.046 0.000 1.152 167 G CA 0.543 45.699 45.100 0.093 0.000 0.789 167 G HN 1.062 nan 8.290 nan 0.000 0.531 168 G N -2.129 106.698 108.800 0.046 0.000 2.338 168 G HA2 0.640 4.600 3.960 -0.001 0.000 0.295 168 G HA3 0.640 4.600 3.960 -0.001 0.000 0.295 168 G C -1.685 173.130 174.900 -0.141 0.000 1.461 168 G CA 0.019 45.086 45.100 -0.056 0.000 0.817 168 G HN 0.853 nan 8.290 nan 0.000 0.556 169 A N -0.523 122.192 122.820 -0.175 0.000 2.386 169 A HA 0.853 5.172 4.320 -0.001 0.000 0.311 169 A C -0.809 176.614 177.584 -0.267 0.000 1.068 169 A CA -0.642 51.251 52.037 -0.240 0.000 0.743 169 A CB 2.036 20.940 19.000 -0.161 0.000 1.258 169 A HN 1.573 nan 8.150 nan 0.000 0.429 170 V N 2.488 122.184 119.914 -0.363 0.000 2.459 170 V HA 0.660 4.779 4.120 -0.001 0.000 0.295 170 V C 0.015 175.971 176.094 -0.230 0.000 1.029 170 V CA -0.428 61.642 62.300 -0.384 0.000 0.874 170 V CB 1.238 32.596 31.823 -0.775 0.000 0.985 170 V HN 1.163 nan 8.190 nan 0.000 0.438 171 V N 3.380 123.217 119.914 -0.129 0.000 2.962 171 V HA 0.757 4.876 4.120 -0.001 0.000 0.313 171 V C -0.445 175.662 176.094 0.022 0.000 1.099 171 V CA -0.278 61.988 62.300 -0.056 0.000 0.971 171 V CB 2.115 33.910 31.823 -0.046 0.000 1.028 171 V HN 0.707 nan 8.190 nan 0.000 0.430 172 L N 1.810 123.074 121.223 0.069 0.000 2.923 172 L HA 0.485 4.825 4.340 -0.001 0.000 0.161 172 L C 2.059 179.074 176.870 0.242 0.000 1.202 172 L CA 1.186 56.156 54.840 0.215 0.000 0.920 172 L CB 0.130 42.283 42.059 0.156 0.000 1.773 172 L HN 0.843 nan 8.230 nan 0.000 0.532 173 G N -0.354 108.529 108.800 0.137 0.000 2.459 173 G HA2 -0.362 3.597 3.960 -0.001 0.000 0.217 173 G HA3 -0.362 3.597 3.960 -0.001 0.000 0.217 173 G C 0.971 175.905 174.900 0.057 0.000 1.183 173 G CA 1.282 46.444 45.100 0.105 0.000 0.776 173 G HN 0.523 nan 8.290 nan 0.000 0.552 174 D N -0.546 119.870 120.400 0.026 0.000 2.315 174 D HA -0.076 4.564 4.640 -0.001 0.000 0.211 174 D C 2.135 178.433 176.300 -0.003 0.000 0.977 174 D CA 0.721 54.724 54.000 0.004 0.000 0.894 174 D CB -0.053 40.770 40.800 0.039 0.000 0.910 174 D HN 0.385 nan 8.370 nan 0.000 0.490 175 L N -1.763 119.447 121.223 -0.022 0.000 2.379 175 L HA 0.161 4.500 4.340 -0.001 0.000 0.190 175 L C 1.581 178.329 176.870 -0.202 0.000 1.111 175 L CA 0.059 54.822 54.840 -0.129 0.000 0.820 175 L CB -0.298 41.568 42.059 -0.322 0.000 1.046 175 L HN 0.065 nan 8.230 nan 0.000 0.485 176 W N 0.821 122.137 121.300 0.027 0.000 2.402 176 W HA -0.071 4.588 4.660 -0.001 0.000 0.286 176 W C 2.058 178.579 176.519 0.003 0.000 1.221 176 W CA 1.068 58.422 57.345 0.016 0.000 1.257 176 W CB -0.689 28.760 29.460 -0.019 0.000 1.120 176 W HN 0.239 nan 8.180 nan 0.000 0.551 177 N N 0.444 119.236 118.700 0.154 0.000 2.519 177 N HA -0.146 4.593 4.740 -0.001 0.000 0.186 177 N C 1.292 176.819 175.510 0.028 0.000 1.062 177 N CA 0.520 53.606 53.050 0.059 0.000 0.910 177 N CB -0.186 38.309 38.487 0.013 0.000 0.958 177 N HN -0.075 nan 8.380 nan 0.000 0.445 178 K N 0.257 120.681 120.400 0.040 0.000 2.505 178 K HA 0.149 4.469 4.320 -0.001 0.000 0.192 178 K C -0.946 175.757 176.600 0.171 0.000 1.025 178 K CA 0.081 56.385 56.287 0.028 0.000 1.086 178 K CB -0.101 32.376 32.500 -0.039 0.000 0.840 178 K HN 0.118 nan 8.250 nan 0.000 0.514 179 F N 0.140 120.099 119.950 0.015 0.000 2.573 179 F HA 0.339 4.866 4.527 -0.001 0.000 0.316 179 F C -1.579 174.213 175.800 -0.015 0.000 1.148 179 F CA -0.964 57.059 58.000 0.040 0.000 0.940 179 F CB 1.535 40.606 39.000 0.119 0.000 1.214 179 F HN -0.158 nan 8.300 nan 0.000 0.448 180 D N 5.805 125.741 120.400 -0.773 0.000 2.471 180 D HA 0.394 5.033 4.640 -0.001 0.000 0.245 180 D C -0.393 175.360 176.300 -0.912 0.000 1.116 180 D CA -0.208 53.403 54.000 -0.649 0.000 0.853 180 D CB 2.050 42.655 40.800 -0.325 0.000 1.123 180 D HN 0.757 nan 8.370 nan 0.000 0.540 181 A N 0.912 123.281 122.820 -0.751 0.000 2.540 181 A HA 0.198 4.518 4.320 -0.001 0.000 0.239 181 A C 1.210 178.666 177.584 -0.213 0.000 1.061 181 A CA 0.008 51.805 52.037 -0.400 0.000 0.758 181 A CB -0.183 18.779 19.000 -0.062 0.000 0.991 181 A HN 0.945 nan 8.150 nan 0.000 0.502 182 C N -0.209 119.033 119.300 -0.096 0.000 5.004 182 C HA -0.186 4.273 4.460 -0.001 0.000 0.279 182 C C 1.695 176.643 174.990 -0.069 0.000 1.815 182 C CA 1.050 60.043 59.018 -0.042 0.000 1.785 182 C CB -2.582 25.142 27.740 -0.028 0.000 2.284 182 C HN 0.824 nan 8.230 nan 0.000 0.590 183 L N -0.809 120.331 121.223 -0.138 0.000 2.500 183 L HA 0.215 4.554 4.340 -0.001 0.000 0.219 183 L C 0.715 177.528 176.870 -0.095 0.000 1.057 183 L CA 0.713 55.487 54.840 -0.111 0.000 0.854 183 L CB -0.152 41.828 42.059 -0.132 0.000 1.078 183 L HN 0.342 nan 8.230 nan 0.000 0.480 184 D N -0.051 120.263 120.400 -0.143 0.000 2.193 184 D HA 0.128 4.767 4.640 -0.001 0.000 0.249 184 D C 0.188 176.536 176.300 0.079 0.000 1.034 184 D CA -0.078 53.905 54.000 -0.028 0.000 0.902 184 D CB 2.253 43.051 40.800 -0.003 0.000 1.182 184 D HN -0.122 nan 8.370 nan 0.000 0.436 185 Q N 0.792 120.648 119.800 0.092 0.000 2.425 185 Q HA 0.028 4.367 4.340 -0.001 0.000 0.204 185 Q C -0.537 175.543 176.000 0.133 0.000 0.933 185 Q CA 0.413 56.274 55.803 0.098 0.000 0.939 185 Q CB 0.160 28.929 28.738 0.051 0.000 1.044 185 Q HN 0.589 nan 8.270 nan 0.000 0.513 186 N N -3.012 115.806 118.700 0.195 0.000 3.261 186 N HA 0.067 4.807 4.740 -0.001 0.000 0.248 186 N C -1.230 174.444 175.510 0.273 0.000 1.498 186 N CA -0.748 52.376 53.050 0.123 0.000 0.884 186 N CB -0.104 38.330 38.487 -0.089 0.000 1.428 186 N HN 0.020 nan 8.380 nan 0.000 0.517 187 Y N -1.173 119.178 120.300 0.086 0.000 2.751 187 Y HA 0.557 5.106 4.550 -0.001 0.000 0.289 187 Y C 0.789 176.688 175.900 -0.002 0.000 1.110 187 Y CA -0.914 57.170 58.100 -0.027 0.000 1.251 187 Y CB -0.223 37.981 38.460 -0.427 0.000 1.178 187 Y HN 0.422 nan 8.280 nan 0.000 0.540 188 L N 0.809 122.011 121.223 -0.035 0.000 2.012 188 L HA -0.209 4.130 4.340 -0.001 0.000 0.210 188 L C 2.688 179.594 176.870 0.059 0.000 1.073 188 L CA 1.645 56.473 54.840 -0.020 0.000 0.748 188 L CB -0.449 41.588 42.059 -0.038 0.000 0.891 188 L HN 0.583 nan 8.230 nan 0.000 0.431 189 A N -0.869 122.004 122.820 0.088 0.000 1.948 189 A HA -0.199 4.121 4.320 -0.001 0.000 0.220 189 A C 2.247 179.895 177.584 0.106 0.000 1.177 189 A CA 2.071 54.161 52.037 0.089 0.000 0.636 189 A CB -0.835 18.215 19.000 0.084 0.000 0.815 189 A HN 0.281 nan 8.150 nan 0.000 0.449 190 V N 0.457 120.440 119.914 0.115 0.000 2.323 190 V HA -0.200 3.919 4.120 -0.001 0.000 0.244 190 V C 2.420 178.552 176.094 0.063 0.000 1.041 190 V CA 1.690 64.024 62.300 0.056 0.000 1.025 190 V CB -0.571 31.240 31.823 -0.019 0.000 0.656 190 V HN 0.531 nan 8.190 nan 0.000 0.451 191 I N 0.215 120.834 120.570 0.081 0.000 2.226 191 I HA -0.186 3.983 4.170 -0.001 0.000 0.245 191 I C 2.466 178.657 176.117 0.123 0.000 1.100 191 I CA 1.496 62.851 61.300 0.092 0.000 1.374 191 I CB -1.436 36.619 38.000 0.091 0.000 1.057 191 I HN 0.462 nan 8.210 nan 0.000 0.413 192 E N -0.176 120.081 120.200 0.095 0.000 2.106 192 E HA -0.266 4.084 4.350 -0.001 0.000 0.192 192 E C 2.130 178.774 176.600 0.074 0.000 0.984 192 E CA 1.213 57.656 56.400 0.073 0.000 0.806 192 E CB -0.310 29.425 29.700 0.058 0.000 0.750 192 E HN 0.537 nan 8.360 nan 0.000 0.458 193 H N -0.198 118.877 119.070 0.009 0.000 2.462 193 H HA -0.096 4.460 4.556 -0.001 0.000 0.292 193 H C 1.639 176.949 175.328 -0.029 0.000 1.049 193 H CA 1.170 57.205 56.048 -0.020 0.000 1.334 193 H CB -0.119 29.627 29.762 -0.027 0.000 1.404 193 H HN 0.178 nan 8.280 nan 0.000 0.544 194 F N 1.173 121.028 119.950 -0.159 0.000 2.113 194 F HA -0.062 4.465 4.527 -0.001 0.000 0.297 194 F C 2.093 177.779 175.800 -0.191 0.000 1.103 194 F CA 1.302 59.172 58.000 -0.217 0.000 1.248 194 F CB -0.070 38.814 39.000 -0.193 0.000 0.999 194 F HN -0.003 nan 8.300 nan 0.000 0.475 195 K N 0.497 120.771 120.400 -0.210 0.000 2.103 195 K HA -0.242 4.078 4.320 -0.001 0.000 0.207 195 K C 2.193 178.611 176.600 -0.303 0.000 1.048 195 K CA 1.693 57.825 56.287 -0.258 0.000 0.930 195 K CB -0.304 32.161 32.500 -0.058 0.000 0.716 195 K HN 0.294 nan 8.250 nan 0.000 0.444 196 K N 1.510 121.750 120.400 -0.267 0.000 2.002 196 K HA -0.133 4.187 4.320 -0.001 0.000 0.209 196 K C 2.084 178.487 176.600 -0.328 0.000 1.048 196 K CA 1.154 57.291 56.287 -0.250 0.000 0.930 196 K CB -0.091 32.276 32.500 -0.221 0.000 0.714 196 K HN 0.057 nan 8.250 nan 0.000 0.438 197 L N 0.954 121.899 121.223 -0.463 0.000 2.083 197 L HA -0.150 4.189 4.340 -0.001 0.000 0.209 197 L C 2.734 179.359 176.870 -0.408 0.000 1.083 197 L CA 1.255 55.843 54.840 -0.422 0.000 0.752 197 L CB -0.412 41.378 42.059 -0.448 0.000 0.899 197 L HN 0.251 nan 8.230 nan 0.000 0.433 198 K N 0.747 120.803 120.400 -0.573 0.000 2.217 198 K HA -0.187 4.132 4.320 -0.001 0.000 0.202 198 K C 2.191 178.623 176.600 -0.280 0.000 1.051 198 K CA 0.977 56.967 56.287 -0.496 0.000 0.952 198 K CB 0.132 32.206 32.500 -0.709 0.000 0.736 198 K HN 0.154 nan 8.250 nan 0.000 0.453 199 K N 0.730 120.983 120.400 -0.245 0.000 2.155 199 K HA -0.059 4.261 4.320 -0.001 0.000 0.203 199 K C 1.986 178.514 176.600 -0.121 0.000 1.052 199 K CA 0.672 56.870 56.287 -0.150 0.000 0.948 199 K CB 0.096 32.521 32.500 -0.124 0.000 0.728 199 K HN 0.126 nan 8.250 nan 0.000 0.448 200 L N 0.281 121.418 121.223 -0.143 0.000 2.109 200 L HA -0.055 4.285 4.340 -0.001 0.000 0.207 200 L C 2.573 179.381 176.870 -0.104 0.000 1.086 200 L CA 0.961 55.736 54.840 -0.109 0.000 0.760 200 L CB -0.414 41.575 42.059 -0.117 0.000 0.910 200 L HN 0.219 nan 8.230 nan 0.000 0.437 201 A N -0.223 122.518 122.820 -0.132 0.000 1.930 201 A HA -0.179 4.141 4.320 -0.001 0.000 0.217 201 A C 1.548 179.080 177.584 -0.086 0.000 1.175 201 A CA 1.676 53.646 52.037 -0.112 0.000 0.627 201 A CB -0.339 18.582 19.000 -0.132 0.000 0.815 201 A HN 0.332 nan 8.150 nan 0.000 0.443 202 D N -0.946 119.404 120.400 -0.084 0.000 2.319 202 D HA 0.152 4.792 4.640 -0.001 0.000 0.230 202 D C -0.200 176.081 176.300 -0.031 0.000 1.094 202 D CA 0.038 54.007 54.000 -0.051 0.000 0.856 202 D CB 0.116 40.886 40.800 -0.050 0.000 0.915 202 D HN 0.267 nan 8.370 nan 0.000 0.517 203 L N 1.596 122.798 121.223 -0.035 0.000 2.328 203 L HA 0.137 4.476 4.340 -0.001 0.000 0.280 203 L C 1.397 178.285 176.870 0.030 0.000 1.111 203 L CA -0.141 54.699 54.840 0.000 0.000 0.909 203 L CB 0.720 42.776 42.059 -0.006 0.000 1.277 203 L HN -0.254 nan 8.230 nan 0.000 0.433 204 E N 2.935 123.171 120.200 0.059 0.000 2.019 204 E HA -0.282 4.068 4.350 -0.001 0.000 0.208 204 E C 0.192 176.943 176.600 0.251 0.000 1.030 204 E CA 1.500 57.965 56.400 0.109 0.000 0.856 204 E CB -0.286 29.481 29.700 0.112 0.000 0.781 204 E HN 0.654 nan 8.360 nan 0.000 0.471 205 H N 0.100 119.250 119.070 0.132 0.000 3.173 205 H HA -0.072 4.484 4.556 -0.001 0.000 0.311 205 H C 0.521 175.979 175.328 0.218 0.000 0.972 205 H CA 1.823 57.959 56.048 0.146 0.000 1.384 205 H CB 0.174 29.975 29.762 0.064 0.000 1.349 205 H HN 0.555 nan 8.280 nan 0.000 0.582 206 H N 1.290 120.161 119.070 -0.332 0.000 3.170 206 H HA -0.007 4.548 4.556 -0.001 0.000 0.215 206 H C 0.216 175.412 175.328 -0.220 0.000 1.055 206 H CA -0.304 55.605 56.048 -0.231 0.000 0.998 206 H CB -0.528 29.162 29.762 -0.121 0.000 1.059 206 H HN 0.684 nan 8.280 nan 0.000 0.700 207 H N 0.000 118.474 119.070 -0.993 0.000 2.539 207 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 207 H CA 0.000 55.636 56.048 -0.686 0.000 1.023 207 H CB 0.000 29.459 29.762 -0.505 0.000 1.292 207 H HN 0.000 nan 8.280 nan 0.000 0.496