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 1cuw_1_A DATA FIRST_RESID 17 DATA SEQUENCE RTTRDDLING NSAScADVIF IYARGSTETG NLGTLGPSIA SNLESAFGKD DATA SEQUENCE GVWIQGVGGA YRATLADNFL PRGTSSAAIR EMLGLFQQAN TKcPDATLIA DATA SEQUENCE GGYSQGAALA AASIEDLDSA IRDKIAGTVL FGYTKNLQNR GRIPNYPADR DATA SEQUENCE TKVFcNTGDL VcTGSLIILA PHFAYGPDAR GPAPEFLIEK VRAVRGS 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 17 R HA 0.000 nan 4.340 nan 0.000 0.208 17 R C 0.000 176.288 176.300 -0.020 0.000 0.893 17 R CA 0.000 56.090 56.100 -0.017 0.000 0.921 17 R CB 0.000 30.290 30.300 -0.017 0.000 0.687 18 T N -0.214 114.330 114.554 -0.016 0.000 3.144 18 T HA 0.129 nan 4.350 nan 0.000 0.249 18 T C -1.406 173.292 174.700 -0.004 0.000 1.089 18 T CA 0.076 62.168 62.100 -0.013 0.000 0.989 18 T CB 0.284 69.149 68.868 -0.006 0.000 0.992 18 T HN -0.015 8.217 8.240 -0.014 0.000 0.540 19 T N 3.416 117.966 114.554 -0.006 0.000 2.906 19 T HA 0.145 nan 4.350 nan 0.000 0.302 19 T C -1.205 173.490 174.700 -0.009 0.000 1.002 19 T CA -0.386 61.712 62.100 -0.003 0.000 0.988 19 T CB 1.107 69.971 68.868 -0.006 0.000 0.972 19 T HN -0.415 7.816 8.240 -0.011 0.003 0.447 20 R N 4.566 125.063 120.500 -0.005 0.000 2.480 20 R HA 0.236 nan 4.340 nan 0.000 0.306 20 R C -2.002 174.284 176.300 -0.023 0.000 0.958 20 R CA -1.614 54.480 56.100 -0.010 0.000 0.861 20 R CB 2.603 32.911 30.300 0.013 0.000 1.171 20 R HN 0.230 8.502 8.270 0.003 0.000 0.445 21 D N 5.012 125.381 120.400 -0.053 0.000 2.400 21 D HA 0.225 nan 4.640 nan 0.000 0.272 21 D C -0.694 175.515 176.300 -0.152 0.000 1.220 21 D CA -0.137 53.814 54.000 -0.081 0.000 0.897 21 D CB 1.637 42.391 40.800 -0.077 0.000 1.134 21 D HN 0.402 8.737 8.370 -0.060 0.000 0.507 22 D N 2.386 122.678 120.400 -0.179 0.000 2.388 22 D HA 0.098 nan 4.640 nan 0.000 0.208 22 D C 0.314 176.250 176.300 -0.606 0.000 1.035 22 D CA 1.675 55.430 54.000 -0.409 0.000 0.875 22 D CB 0.683 41.280 40.800 -0.338 0.000 0.984 22 D HN -0.138 8.173 8.370 -0.098 0.000 0.508 23 L N -0.976 120.102 121.223 -0.241 0.000 2.071 23 L HA -0.090 nan 4.340 nan 0.000 0.201 23 L C 0.888 177.669 176.870 -0.148 0.000 1.076 23 L CA 2.461 57.238 54.840 -0.105 0.000 0.755 23 L CB 0.349 42.450 42.059 0.069 0.000 0.915 23 L HN -0.347 7.805 8.230 -0.131 0.000 0.445 24 I N -1.467 119.034 120.570 -0.114 0.000 2.087 24 I HA -0.584 nan 4.170 nan 0.000 0.240 24 I C 1.815 177.861 176.117 -0.119 0.000 1.054 24 I CA 3.846 65.092 61.300 -0.090 0.000 1.311 24 I CB -0.396 37.559 38.000 -0.074 0.000 1.024 24 I HN 0.081 8.228 8.210 -0.106 0.000 0.402 25 N N -1.940 116.655 118.700 -0.174 0.000 2.398 25 N HA -0.023 nan 4.740 nan 0.000 0.188 25 N C 0.285 175.639 175.510 -0.261 0.000 1.122 25 N CA -0.147 52.797 53.050 -0.177 0.000 0.866 25 N CB -0.395 37.993 38.487 -0.165 0.000 0.970 25 N HN -0.118 8.148 8.380 -0.191 0.000 0.462 26 G N 0.491 109.032 108.800 -0.431 0.000 2.225 26 G HA2 -0.246 nan 3.960 nan 0.000 0.245 26 G HA3 -0.246 nan 3.960 nan 0.000 0.245 26 G C -1.667 173.122 174.900 -0.185 0.000 1.249 26 G CA 0.339 45.024 45.100 -0.691 0.000 0.919 26 G HN -0.445 7.391 8.290 -0.411 0.208 0.486 27 N N 3.388 122.057 118.700 -0.052 0.000 2.411 27 N HA -0.007 nan 4.740 nan 0.000 0.259 27 N C 1.028 176.698 175.510 0.267 0.000 1.103 27 N CA -0.608 52.503 53.050 0.102 0.000 0.954 27 N CB 0.968 39.500 38.487 0.075 0.000 1.085 27 N HN 0.075 8.365 8.380 -0.150 0.000 0.485 28 S N 8.430 124.250 115.700 0.199 0.000 2.400 28 S HA -0.281 nan 4.470 nan 0.000 0.232 28 S C 0.769 175.444 174.600 0.124 0.000 1.025 28 S CA 2.854 61.161 58.200 0.178 0.000 0.993 28 S CB -0.091 63.174 63.200 0.107 0.000 0.808 28 S HN 0.640 9.033 8.310 0.138 0.000 0.478 29 A N -1.804 121.078 122.820 0.103 0.000 2.255 29 A HA -0.006 nan 4.320 nan 0.000 0.206 29 A C -0.398 177.236 177.584 0.083 0.000 1.193 29 A CA 1.203 53.283 52.037 0.072 0.000 0.794 29 A CB -0.604 18.429 19.000 0.055 0.000 0.794 29 A HN 0.077 8.266 8.150 0.101 0.022 0.481 30 S N -4.284 111.499 115.700 0.139 0.000 2.598 30 S HA 0.121 nan 4.470 nan 0.000 0.209 30 S C -0.880 173.838 174.600 0.196 0.000 1.029 30 S CA -0.897 57.395 58.200 0.153 0.000 1.172 30 S CB -0.273 63.034 63.200 0.178 0.000 1.427 30 S HN -0.398 7.826 8.310 0.194 0.202 0.418 31 c N 1.784 120.384 118.600 -0.001 0.000 2.657 31 c HA -0.121 nan 4.570 nan 0.000 0.420 31 c C 0.534 174.273 174.090 -0.585 0.000 1.323 31 c CA 1.685 57.783 56.329 -0.384 0.000 1.894 31 c CB -0.368 41.963 42.510 -0.299 0.000 2.681 31 c HN -0.295 7.938 8.230 0.006 0.000 0.613 32 A N 3.964 126.006 122.820 -1.296 0.000 2.332 32 A HA 0.087 nan 4.320 nan 0.000 0.258 32 A C -0.682 176.551 177.584 -0.585 0.000 1.087 32 A CA -0.280 51.190 52.037 -0.946 0.000 0.802 32 A CB 0.968 19.119 19.000 -1.416 0.000 1.042 32 A HN 0.400 7.093 8.150 -2.428 0.000 0.489 33 D N -0.355 119.815 120.400 -0.384 0.000 2.333 33 D HA 0.080 nan 4.640 nan 0.000 0.208 33 D C -0.600 175.505 176.300 -0.325 0.000 0.984 33 D CA 1.948 55.768 54.000 -0.300 0.000 0.873 33 D CB 1.026 41.687 40.800 -0.231 0.000 0.935 33 D HN -0.260 7.910 8.370 -0.334 0.000 0.521 34 V N -2.193 117.498 119.914 -0.371 0.000 2.841 34 V HA 0.660 nan 4.120 nan 0.000 0.310 34 V C -1.986 174.006 176.094 -0.169 0.000 1.090 34 V CA -0.828 61.284 62.300 -0.314 0.000 0.930 34 V CB 3.809 35.300 31.823 -0.553 0.000 1.014 34 V HN -0.674 7.247 8.190 -0.390 0.034 0.425 35 I N 2.632 123.183 120.570 -0.031 0.000 2.512 35 I HA 0.584 nan 4.170 nan 0.000 0.287 35 I C -2.347 173.901 176.117 0.218 0.000 1.069 35 I CA -0.933 60.434 61.300 0.112 0.000 1.056 35 I CB 3.853 41.914 38.000 0.101 0.000 1.229 35 I HN 0.311 8.504 8.210 -0.028 0.000 0.429 36 F N 8.787 128.794 119.950 0.096 0.000 2.361 36 F HA 0.628 nan 4.527 nan 0.000 0.364 36 F C -2.449 173.411 175.800 0.100 0.000 1.117 36 F CA -2.644 55.423 58.000 0.112 0.000 1.071 36 F CB 1.834 40.915 39.000 0.135 0.000 1.188 36 F HN 0.754 9.270 8.300 0.361 0.000 0.464 37 I N 8.682 129.016 120.570 -0.394 0.000 2.330 37 I HA 0.452 nan 4.170 nan 0.000 0.289 37 I C -2.459 173.275 176.117 -0.638 0.000 1.001 37 I CA -1.014 60.001 61.300 -0.475 0.000 1.193 37 I CB 0.836 38.545 38.000 -0.485 0.000 1.345 37 I HN 0.667 8.774 8.210 -0.170 0.000 0.461 38 Y N 9.774 129.656 120.300 -0.697 0.000 2.485 38 Y HA 0.543 nan 4.550 nan 0.000 0.345 38 Y C -3.129 172.659 175.900 -0.186 0.000 0.998 38 Y CA -2.311 55.499 58.100 -0.483 0.000 1.059 38 Y CB 4.557 42.710 38.460 -0.511 0.000 1.234 38 Y HN 0.620 8.700 8.280 -0.333 0.000 0.461 39 A N 4.315 126.785 122.820 -0.584 0.000 2.335 39 A HA 0.545 nan 4.320 nan 0.000 0.304 39 A C -2.190 175.240 177.584 -0.256 0.000 1.118 39 A CA -1.929 49.938 52.037 -0.285 0.000 0.757 39 A CB 2.472 21.260 19.000 -0.353 0.000 1.188 39 A HN 0.567 8.102 8.150 -1.025 0.000 0.460 40 R N 2.673 123.324 120.500 0.253 0.000 2.828 40 R HA 0.443 nan 4.340 nan 0.000 0.270 40 R C -0.059 176.448 176.300 0.345 0.000 1.244 40 R CA -0.428 55.909 56.100 0.396 0.000 1.143 40 R CB 0.815 31.342 30.300 0.378 0.000 1.128 40 R HN 0.435 8.927 8.270 0.370 0.000 0.587 41 G N -3.506 105.504 108.800 0.351 0.000 2.537 41 G HA2 0.298 nan 3.960 nan 0.000 0.323 41 G HA3 0.298 nan 3.960 nan 0.000 0.323 41 G C -1.342 173.645 174.900 0.145 0.000 1.207 41 G CA -2.236 42.979 45.100 0.193 0.000 0.976 41 G HN -0.119 8.665 8.290 0.400 -0.254 0.487 42 S N 0.443 116.192 115.700 0.081 0.000 2.642 42 S HA -0.391 nan 4.470 nan 0.000 0.308 42 S C 0.836 175.474 174.600 0.063 0.000 1.255 42 S CA 2.298 60.524 58.200 0.043 0.000 1.057 42 S CB -0.213 63.007 63.200 0.033 0.000 0.785 42 S HN 0.449 8.789 8.310 0.051 0.000 0.500 43 T N 3.023 117.585 114.554 0.013 0.000 8.650 43 T HA -0.321 nan 4.350 nan 0.000 0.321 43 T C 0.159 174.878 174.700 0.031 0.000 2.013 43 T CA 1.981 64.094 62.100 0.022 0.000 3.192 43 T CB -0.485 68.415 68.868 0.054 0.000 2.061 43 T HN 0.650 8.871 8.240 -0.033 0.000 1.035 44 E N 2.009 122.245 120.200 0.062 0.000 2.413 44 E HA -0.087 nan 4.350 nan 0.000 0.263 44 E C -0.232 176.390 176.600 0.036 0.000 1.015 44 E CA 0.589 57.035 56.400 0.076 0.000 0.916 44 E CB 1.026 30.815 29.700 0.148 0.000 0.947 44 E HN -0.467 7.849 8.360 0.078 0.090 0.440 45 T N -0.714 113.859 114.554 0.032 0.000 2.899 45 T HA 0.062 nan 4.350 nan 0.000 0.295 45 T C 0.422 175.135 174.700 0.021 0.000 1.033 45 T CA -0.481 61.628 62.100 0.014 0.000 1.084 45 T CB 0.775 69.647 68.868 0.006 0.000 0.979 45 T HN 0.139 8.401 8.240 0.037 0.000 0.532 46 G N 1.730 110.535 108.800 0.009 0.000 2.552 46 G HA2 -0.405 nan 3.960 nan 0.000 0.265 46 G HA3 -0.405 nan 3.960 nan 0.000 0.265 46 G C -0.844 174.076 174.900 0.033 0.000 1.234 46 G CA 1.258 46.367 45.100 0.014 0.000 0.944 46 G HN -0.061 8.229 8.290 -0.000 0.000 0.568 47 N N -0.405 118.325 118.700 0.050 0.000 2.170 47 N HA 0.184 nan 4.740 nan 0.000 0.222 47 N C 0.073 175.674 175.510 0.151 0.000 1.218 47 N CA -0.333 52.772 53.050 0.093 0.000 0.889 47 N CB 1.768 40.296 38.487 0.069 0.000 1.083 47 N HN 0.003 8.404 8.380 0.035 0.000 0.520 48 L N -2.466 118.824 121.223 0.112 0.000 2.766 48 L HA 0.248 nan 4.340 nan 0.000 0.241 48 L C -0.112 176.818 176.870 0.100 0.000 1.080 48 L CA 0.152 55.036 54.840 0.073 0.000 0.909 48 L CB 1.690 43.708 42.059 -0.068 0.000 1.277 48 L HN -0.083 8.133 8.230 0.072 0.057 0.510 49 G N -1.400 107.455 108.800 0.091 0.000 2.562 49 G HA2 -0.457 nan 3.960 nan 0.000 0.250 49 G HA3 -0.457 nan 3.960 nan 0.000 0.250 49 G C 0.293 175.197 174.900 0.007 0.000 1.269 49 G CA 0.683 45.837 45.100 0.091 0.000 0.919 49 G HN -0.547 7.785 8.290 0.070 0.000 0.574 50 T N -2.478 112.072 114.554 -0.006 0.000 3.014 50 T HA 0.087 nan 4.350 nan 0.000 0.263 50 T C 1.310 175.919 174.700 -0.152 0.000 1.078 50 T CA 1.935 63.990 62.100 -0.075 0.000 1.135 50 T CB 0.460 69.284 68.868 -0.073 0.000 0.895 50 T HN -0.026 8.515 8.240 0.044 -0.275 0.480 51 L N 0.107 121.214 121.223 -0.194 0.000 2.253 51 L HA 0.228 nan 4.340 nan 0.000 0.205 51 L C 1.738 178.407 176.870 -0.336 0.000 1.078 51 L CA 1.136 55.803 54.840 -0.289 0.000 0.805 51 L CB -0.099 41.712 42.059 -0.414 0.000 0.963 51 L HN -0.399 7.759 8.230 -0.120 0.000 0.459 52 G N -0.262 108.200 108.800 -0.564 0.000 2.574 52 G HA2 -0.294 nan 3.960 nan 0.000 0.220 52 G HA3 -0.294 nan 3.960 nan 0.000 0.220 52 G C -1.820 172.885 174.900 -0.324 0.000 1.173 52 G CA 3.363 47.952 45.100 -0.852 0.000 0.772 52 G HN -0.357 7.686 8.290 -0.411 0.000 0.585 53 P HA -0.158 nan 4.420 nan 0.000 0.216 53 P C 1.905 179.146 177.300 -0.099 0.000 1.150 53 P CA 2.929 65.963 63.100 -0.109 0.000 0.837 53 P CB -0.265 31.383 31.700 -0.086 0.000 0.786 54 S N -1.083 114.541 115.700 -0.126 0.000 2.356 54 S HA -0.280 nan 4.470 nan 0.000 0.223 54 S C 2.344 176.885 174.600 -0.098 0.000 1.032 54 S CA 3.940 62.074 58.200 -0.110 0.000 1.005 54 S CB -0.404 62.715 63.200 -0.135 0.000 0.867 54 S HN -0.425 7.775 8.310 -0.159 0.015 0.449 55 I N 0.195 120.699 120.570 -0.110 0.000 2.252 55 I HA -0.452 nan 4.170 nan 0.000 0.245 55 I C 1.472 177.499 176.117 -0.151 0.000 1.102 55 I CA 3.510 64.735 61.300 -0.125 0.000 1.385 55 I CB -0.474 37.446 38.000 -0.133 0.000 1.064 55 I HN -0.850 7.282 8.210 -0.131 0.000 0.414 56 A N -0.055 122.710 122.820 -0.091 0.000 1.883 56 A HA -0.417 nan 4.320 nan 0.000 0.217 56 A C 2.056 179.631 177.584 -0.015 0.000 1.186 56 A CA 3.487 55.511 52.037 -0.022 0.000 0.624 56 A CB -0.999 18.029 19.000 0.047 0.000 0.822 56 A HN -0.281 7.828 8.150 -0.069 0.000 0.444 57 S N -2.319 113.364 115.700 -0.028 0.000 2.383 57 S HA -0.402 nan 4.470 nan 0.000 0.229 57 S C 2.187 176.769 174.600 -0.030 0.000 1.030 57 S CA 4.450 62.638 58.200 -0.022 0.000 1.002 57 S CB -0.589 62.592 63.200 -0.031 0.000 0.829 57 S HN -0.163 8.122 8.310 -0.042 0.000 0.467 58 N N 1.739 120.409 118.700 -0.050 0.000 2.188 58 N HA -0.197 nan 4.740 nan 0.000 0.184 58 N C 1.916 177.381 175.510 -0.075 0.000 1.018 58 N CA 3.152 56.163 53.050 -0.066 0.000 0.858 58 N CB 0.097 38.542 38.487 -0.070 0.000 0.989 58 N HN -0.811 7.422 8.380 -0.060 0.110 0.426 59 L N -0.506 120.692 121.223 -0.041 0.000 2.093 59 L HA -0.354 nan 4.340 nan 0.000 0.208 59 L C 1.949 178.899 176.870 0.134 0.000 1.085 59 L CA 3.471 58.348 54.840 0.062 0.000 0.755 59 L CB -0.233 41.888 42.059 0.104 0.000 0.904 59 L HN -0.210 7.896 8.230 -0.056 0.091 0.435 60 E N -1.053 119.198 120.200 0.085 0.000 2.150 60 E HA -0.310 nan 4.350 nan 0.000 0.193 60 E C 3.137 179.760 176.600 0.038 0.000 0.985 60 E CA 3.015 59.472 56.400 0.094 0.000 0.814 60 E CB -0.293 29.448 29.700 0.069 0.000 0.752 60 E HN -0.040 8.349 8.360 0.049 0.000 0.466 61 S N 0.351 116.038 115.700 -0.020 0.000 2.357 61 S HA -0.212 nan 4.470 nan 0.000 0.221 61 S C 1.426 175.961 174.600 -0.109 0.000 1.031 61 S CA 3.060 61.229 58.200 -0.051 0.000 0.982 61 S CB 0.020 63.185 63.200 -0.058 0.000 0.853 61 S HN -0.496 7.688 8.310 -0.027 0.109 0.458 62 A N 0.278 122.961 122.820 -0.228 0.000 1.930 62 A HA -0.158 nan 4.320 nan 0.000 0.217 62 A C 1.718 179.021 177.584 -0.469 0.000 1.175 62 A CA 2.757 54.529 52.037 -0.442 0.000 0.627 62 A CB 0.081 18.633 19.000 -0.746 0.000 0.815 62 A HN -0.367 7.654 8.150 -0.216 0.000 0.443 63 F N -4.701 115.243 119.950 -0.010 0.000 2.559 63 F HA 0.054 nan 4.527 nan 0.000 0.286 63 F C 0.490 176.291 175.800 0.001 0.000 1.108 63 F CA 0.541 58.536 58.000 -0.007 0.000 1.436 63 F CB 1.496 40.491 39.000 -0.009 0.000 1.130 63 F HN -0.263 7.958 8.300 -0.132 0.000 0.584 64 G N -1.998 106.905 108.800 0.171 0.000 2.576 64 G HA2 -0.267 nan 3.960 nan 0.000 0.686 64 G HA3 -0.267 nan 3.960 nan 0.000 0.686 64 G C 0.063 175.037 174.900 0.123 0.000 1.242 64 G CA -0.608 44.559 45.100 0.111 0.000 0.819 64 G HN -0.686 7.581 8.290 0.158 0.118 0.655 65 K N 2.341 122.798 120.400 0.094 0.000 2.044 65 K HA -0.379 nan 4.320 nan 0.000 0.210 65 K C 1.228 177.906 176.600 0.131 0.000 1.049 65 K CA 2.619 58.968 56.287 0.103 0.000 0.927 65 K CB -0.324 32.222 32.500 0.077 0.000 0.713 65 K HN 0.505 8.799 8.250 0.073 0.000 0.443 66 D N -4.226 116.240 120.400 0.110 0.000 2.363 66 D HA 0.003 nan 4.640 nan 0.000 0.226 66 D C 0.861 177.207 176.300 0.077 0.000 1.020 66 D CA 1.495 55.563 54.000 0.113 0.000 0.892 66 D CB -0.507 40.342 40.800 0.082 0.000 0.900 66 D HN 0.107 8.524 8.370 0.091 0.008 0.531 67 G N -2.584 106.267 108.800 0.085 0.000 2.539 67 G HA2 0.012 nan 3.960 nan 0.000 0.215 67 G HA3 0.012 nan 3.960 nan 0.000 0.215 67 G C -1.882 172.983 174.900 -0.058 0.000 1.141 67 G CA 0.506 45.625 45.100 0.032 0.000 0.806 67 G HN -0.209 7.925 8.290 0.119 0.227 0.533 68 V N -2.058 117.889 119.914 0.055 0.000 3.007 68 V HA 0.622 nan 4.120 nan 0.000 0.311 68 V C -1.951 174.318 176.094 0.291 0.000 1.120 68 V CA -2.006 60.327 62.300 0.056 0.000 0.980 68 V CB 2.879 34.767 31.823 0.108 0.000 1.033 68 V HN -0.852 7.420 8.190 0.137 0.000 0.429 69 W N 5.134 126.458 121.300 0.040 0.000 2.475 69 W HA 0.399 nan 4.660 nan 0.000 0.317 69 W C -1.134 175.441 176.519 0.093 0.000 1.046 69 W CA -3.888 53.486 57.345 0.049 0.000 1.215 69 W CB 2.043 31.517 29.460 0.023 0.000 1.335 69 W HN 0.226 8.530 8.180 0.206 0.000 0.471 70 I N 3.974 124.716 120.570 0.286 0.000 2.336 70 I HA 0.530 nan 4.170 nan 0.000 0.292 70 I C -1.688 174.505 176.117 0.126 0.000 0.991 70 I CA -2.101 59.350 61.300 0.253 0.000 1.227 70 I CB -0.153 37.983 38.000 0.225 0.000 1.366 70 I HN 0.455 9.148 8.210 0.228 -0.346 0.466 71 Q N 7.698 127.538 119.800 0.067 0.000 2.304 71 Q HA 0.593 nan 4.340 nan 0.000 0.270 71 Q C -1.743 174.220 176.000 -0.061 0.000 1.035 71 Q CA -1.846 53.949 55.803 -0.014 0.000 0.781 71 Q CB 4.140 32.860 28.738 -0.031 0.000 1.261 71 Q HN 0.921 9.229 8.270 0.063 0.000 0.444 72 G N 2.662 111.451 108.800 -0.019 0.000 2.488 72 G HA2 0.664 nan 3.960 nan 0.000 0.318 72 G HA3 0.664 nan 3.960 nan 0.000 0.318 72 G C -1.725 173.178 174.900 0.004 0.000 1.188 72 G CA -1.727 43.389 45.100 0.028 0.000 0.944 72 G HN -0.227 8.056 8.290 -0.012 0.000 0.495 73 V N 1.260 121.203 119.914 0.048 0.000 2.277 73 V HA 0.222 nan 4.120 nan 0.000 0.269 73 V C -0.737 175.454 176.094 0.162 0.000 1.036 73 V CA -0.450 61.877 62.300 0.044 0.000 0.821 73 V CB -1.363 30.438 31.823 -0.037 0.000 1.052 73 V HN -0.251 8.006 8.190 0.111 0.000 0.462 74 G N 3.207 112.062 108.800 0.092 0.000 3.198 74 G HA2 0.225 nan 3.960 nan 0.000 0.203 74 G HA3 0.225 nan 3.960 nan 0.000 0.203 74 G C -0.488 174.458 174.900 0.077 0.000 1.950 74 G CA -1.038 44.112 45.100 0.083 0.000 0.798 74 G HN -0.587 7.730 8.290 0.044 0.000 0.720 75 G N 2.023 110.844 108.800 0.036 0.000 2.692 75 G HA2 -0.513 nan 3.960 nan 0.000 0.339 75 G HA3 -0.513 nan 3.960 nan 0.000 0.339 75 G C 0.941 175.864 174.900 0.039 0.000 1.226 75 G CA 1.713 46.831 45.100 0.030 0.000 0.979 75 G HN -0.121 8.181 8.290 0.021 0.000 0.549 76 A N 3.680 126.534 122.820 0.057 0.000 2.123 76 A HA 0.034 nan 4.320 nan 0.000 0.214 76 A C 0.346 177.995 177.584 0.108 0.000 1.152 76 A CA 0.608 52.683 52.037 0.063 0.000 0.728 76 A CB 0.570 19.604 19.000 0.057 0.000 0.814 76 A HN -0.234 8.291 8.150 0.057 -0.340 0.464 77 Y N 2.737 123.033 120.300 -0.005 0.000 2.584 77 Y HA -0.161 nan 4.550 nan 0.000 0.351 77 Y C -1.286 174.616 175.900 0.003 0.000 1.030 77 Y CA -1.311 56.787 58.100 -0.004 0.000 1.332 77 Y CB -0.393 38.061 38.460 -0.010 0.000 1.148 77 Y HN -0.208 8.153 8.280 0.201 0.039 0.528 78 R N 7.123 127.444 120.500 -0.297 0.000 3.135 78 R HA 0.147 nan 4.340 nan 0.000 0.343 78 R C -0.940 175.109 176.300 -0.418 0.000 1.227 78 R CA -1.726 54.170 56.100 -0.340 0.000 1.227 78 R CB -1.120 29.098 30.300 -0.136 0.000 1.436 78 R HN -0.434 7.776 8.270 -0.100 0.000 0.595 79 A N 1.024 123.319 122.820 -0.874 0.000 1.646 79 A HA -0.274 nan 4.320 nan 0.000 0.243 79 A C -0.469 177.010 177.584 -0.176 0.000 1.137 79 A CA 0.969 52.698 52.037 -0.513 0.000 0.841 79 A CB -1.136 17.615 19.000 -0.415 0.000 1.098 79 A HN 0.159 7.206 8.150 -1.729 0.067 0.302 80 T N 1.240 115.737 114.554 -0.096 0.000 2.909 80 T HA 0.122 nan 4.350 nan 0.000 0.286 80 T C 0.348 175.038 174.700 -0.016 0.000 1.002 80 T CA -0.027 62.050 62.100 -0.038 0.000 1.074 80 T CB 1.523 70.382 68.868 -0.015 0.000 0.984 80 T HN 0.026 8.220 8.240 -0.077 0.000 0.495 81 L N 4.234 125.453 121.223 -0.006 0.000 2.005 81 L HA -0.122 nan 4.340 nan 0.000 0.207 81 L C 2.177 179.025 176.870 -0.036 0.000 1.072 81 L CA 2.783 57.612 54.840 -0.019 0.000 0.744 81 L CB -0.493 41.576 42.059 0.018 0.000 0.895 81 L HN 0.232 8.463 8.230 0.002 0.000 0.433 82 A N -2.549 120.301 122.820 0.051 0.000 2.076 82 A HA -0.231 nan 4.320 nan 0.000 0.220 82 A C 1.909 179.560 177.584 0.112 0.000 1.160 82 A CA 2.869 54.996 52.037 0.149 0.000 0.653 82 A CB -1.281 17.810 19.000 0.152 0.000 0.801 82 A HN 0.148 8.331 8.150 0.056 0.000 0.455 83 D N -2.872 117.549 120.400 0.035 0.000 2.363 83 D HA -0.122 nan 4.640 nan 0.000 0.220 83 D C 1.974 178.260 176.300 -0.024 0.000 0.994 83 D CA 2.039 56.060 54.000 0.035 0.000 0.890 83 D CB -0.722 40.108 40.800 0.051 0.000 0.906 83 D HN -0.233 8.106 8.370 0.019 0.042 0.530 84 N N 0.714 119.318 118.700 -0.161 0.000 2.396 84 N HA -0.171 nan 4.740 nan 0.000 0.180 84 N C 0.778 176.118 175.510 -0.283 0.000 1.028 84 N CA 2.696 55.578 53.050 -0.279 0.000 0.893 84 N CB 0.176 38.381 38.487 -0.471 0.000 0.967 84 N HN -0.164 7.937 8.380 -0.186 0.167 0.440 85 F N -3.417 116.534 119.950 0.002 0.000 2.797 85 F HA 0.009 nan 4.527 nan 0.000 0.302 85 F C 0.359 176.157 175.800 -0.002 0.000 1.130 85 F CA -0.213 57.784 58.000 -0.004 0.000 1.387 85 F CB -0.005 38.993 39.000 -0.003 0.000 1.107 85 F HN -0.773 7.318 8.300 -0.109 0.144 0.577 86 L N -0.544 120.758 121.223 0.133 0.000 2.436 86 L HA 0.167 nan 4.340 nan 0.000 0.265 86 L C -0.718 176.186 176.870 0.057 0.000 1.168 86 L CA -1.710 53.182 54.840 0.087 0.000 0.815 86 L CB -0.714 41.383 42.059 0.062 0.000 1.109 86 L HN -0.768 7.327 8.230 0.082 0.184 0.462 87 P HA -0.342 nan 4.420 nan 0.000 0.222 87 P C 0.228 177.536 177.300 0.014 0.000 1.159 87 P CA 2.923 66.039 63.100 0.027 0.000 0.920 87 P CB 0.058 31.770 31.700 0.021 0.000 0.793 88 R N -5.667 114.840 120.500 0.012 0.000 2.515 88 R HA 0.103 nan 4.340 nan 0.000 0.294 88 R C 0.266 176.563 176.300 -0.004 0.000 1.021 88 R CA -0.838 55.263 56.100 0.002 0.000 1.081 88 R CB -0.709 29.593 30.300 0.004 0.000 1.263 88 R HN -0.101 8.179 8.270 0.017 0.000 0.557 89 G N -1.071 107.725 108.800 -0.007 0.000 2.168 89 G HA2 -0.306 nan 3.960 nan 0.000 0.257 89 G HA3 -0.306 nan 3.960 nan 0.000 0.257 89 G C -1.635 173.257 174.900 -0.013 0.000 0.997 89 G CA 0.598 45.683 45.100 -0.026 0.000 0.708 89 G HN 0.173 8.282 8.290 0.003 0.182 0.520 90 T N -2.883 111.676 114.554 0.008 0.000 2.722 90 T HA 0.100 nan 4.350 nan 0.000 0.314 90 T C -1.806 172.918 174.700 0.040 0.000 1.675 90 T CA -1.219 60.899 62.100 0.031 0.000 1.003 90 T CB 2.284 71.159 68.868 0.011 0.000 1.602 90 T HN -0.917 7.282 8.240 0.011 0.047 0.496 91 S N 0.531 116.270 115.700 0.065 0.000 2.592 91 S HA 0.219 nan 4.470 nan 0.000 0.271 91 S C 1.540 176.165 174.600 0.042 0.000 1.326 91 S CA -0.603 57.632 58.200 0.059 0.000 1.024 91 S CB 0.804 64.052 63.200 0.080 0.000 0.921 91 S HN 0.436 8.804 8.310 0.097 0.000 0.527 92 S N 3.737 119.458 115.700 0.035 0.000 2.368 92 S HA -0.235 nan 4.470 nan 0.000 0.225 92 S C 1.808 176.425 174.600 0.028 0.000 1.030 92 S CA 3.285 61.501 58.200 0.026 0.000 0.999 92 S CB -0.543 62.671 63.200 0.023 0.000 0.844 92 S HN 0.465 8.797 8.310 0.037 0.000 0.459 93 A N 0.765 123.608 122.820 0.038 0.000 1.865 93 A HA -0.219 nan 4.320 nan 0.000 0.217 93 A C 1.824 179.439 177.584 0.051 0.000 1.191 93 A CA 2.754 54.817 52.037 0.043 0.000 0.623 93 A CB -1.018 18.012 19.000 0.050 0.000 0.826 93 A HN 0.015 8.190 8.150 0.041 0.000 0.444 94 A N -1.702 121.162 122.820 0.074 0.000 1.908 94 A HA -0.332 nan 4.320 nan 0.000 0.218 94 A C 1.975 179.548 177.584 -0.019 0.000 1.181 94 A CA 2.869 54.948 52.037 0.069 0.000 0.627 94 A CB -0.792 18.280 19.000 0.119 0.000 0.818 94 A HN -0.500 7.702 8.150 0.087 0.000 0.445 95 I N -1.784 118.775 120.570 -0.017 0.000 2.208 95 I HA -0.598 nan 4.170 nan 0.000 0.245 95 I C 2.121 178.240 176.117 0.004 0.000 1.097 95 I CA 4.001 65.289 61.300 -0.021 0.000 1.363 95 I CB -0.389 37.605 38.000 -0.009 0.000 1.051 95 I HN -0.700 7.511 8.210 0.002 0.000 0.413 96 R N -1.554 118.954 120.500 0.014 0.000 2.120 96 R HA -0.359 nan 4.340 nan 0.000 0.234 96 R C 2.138 178.449 176.300 0.020 0.000 1.123 96 R CA 2.959 59.072 56.100 0.021 0.000 0.975 96 R CB -0.833 29.479 30.300 0.021 0.000 0.866 96 R HN -0.626 7.654 8.270 0.015 0.000 0.446 97 E N 0.443 120.651 120.200 0.013 0.000 2.012 97 E HA -0.317 nan 4.350 nan 0.000 0.197 97 E C 2.203 178.787 176.600 -0.026 0.000 1.007 97 E CA 2.740 59.142 56.400 0.004 0.000 0.816 97 E CB -0.506 29.209 29.700 0.025 0.000 0.762 97 E HN -0.563 7.709 8.360 0.017 0.099 0.451 98 M N 0.041 119.611 119.600 -0.051 0.000 2.108 98 M HA -0.372 nan 4.480 nan 0.000 0.261 98 M C 2.149 178.452 176.300 0.006 0.000 1.066 98 M CA 3.883 59.123 55.300 -0.100 0.000 1.107 98 M CB 0.003 32.540 32.600 -0.105 0.000 1.356 98 M HN -0.524 7.734 8.290 -0.052 0.000 0.406 99 L N -2.558 118.735 121.223 0.116 0.000 2.042 99 L HA -0.434 nan 4.340 nan 0.000 0.210 99 L C 1.982 178.945 176.870 0.154 0.000 1.076 99 L CA 2.925 57.892 54.840 0.211 0.000 0.749 99 L CB -0.312 41.808 42.059 0.101 0.000 0.893 99 L HN 0.162 8.431 8.230 0.064 0.000 0.432 100 G N -1.959 106.878 108.800 0.061 0.000 2.422 100 G HA2 -0.351 nan 3.960 nan 0.000 0.218 100 G HA3 -0.351 nan 3.960 nan 0.000 0.218 100 G C 1.106 176.015 174.900 0.015 0.000 1.146 100 G CA 2.038 47.160 45.100 0.036 0.000 0.769 100 G HN 0.149 8.257 8.290 0.039 0.206 0.547 101 L N 1.093 122.282 121.223 -0.058 0.000 2.093 101 L HA -0.377 nan 4.340 nan 0.000 0.208 101 L C 2.057 178.859 176.870 -0.113 0.000 1.085 101 L CA 2.768 57.528 54.840 -0.133 0.000 0.755 101 L CB -0.264 41.636 42.059 -0.265 0.000 0.904 101 L HN -0.551 7.527 8.230 -0.073 0.108 0.435 102 F N -1.311 118.633 119.950 -0.010 0.000 2.102 102 F HA -0.507 nan 4.527 nan 0.000 0.298 102 F C 2.399 178.201 175.800 0.004 0.000 1.105 102 F CA 4.468 62.463 58.000 -0.008 0.000 1.239 102 F CB -0.858 38.126 39.000 -0.026 0.000 0.991 102 F HN -0.668 7.581 8.300 -0.085 0.000 0.474 103 Q N -1.850 118.066 119.800 0.194 0.000 2.084 103 Q HA -0.437 nan 4.340 nan 0.000 0.202 103 Q C 2.361 178.410 176.000 0.083 0.000 0.978 103 Q CA 3.538 59.408 55.803 0.112 0.000 0.844 103 Q CB -0.377 28.410 28.738 0.081 0.000 0.898 103 Q HN -0.442 7.949 8.270 0.201 0.000 0.426 104 Q N 0.131 119.972 119.800 0.068 0.000 2.050 104 Q HA -0.371 nan 4.340 nan 0.000 0.202 104 Q C 2.024 178.072 176.000 0.081 0.000 0.980 104 Q CA 3.106 58.944 55.803 0.059 0.000 0.840 104 Q CB -0.037 28.723 28.738 0.037 0.000 0.898 104 Q HN -0.327 7.980 8.270 0.063 0.000 0.424 105 A N -1.462 121.411 122.820 0.089 0.000 1.883 105 A HA -0.395 nan 4.320 nan 0.000 0.217 105 A C 2.009 179.643 177.584 0.083 0.000 1.186 105 A CA 3.220 55.321 52.037 0.107 0.000 0.624 105 A CB -0.913 18.149 19.000 0.103 0.000 0.822 105 A HN 0.081 8.275 8.150 0.074 0.000 0.444 106 N N -4.050 114.701 118.700 0.084 0.000 2.223 106 N HA -0.266 nan 4.740 nan 0.000 0.185 106 N C 1.991 177.528 175.510 0.045 0.000 1.016 106 N CA 2.797 55.883 53.050 0.059 0.000 0.863 106 N CB 0.222 38.748 38.487 0.065 0.000 0.983 106 N HN -0.274 8.169 8.380 0.106 0.000 0.429 107 T N 2.011 116.597 114.554 0.054 0.000 2.643 107 T HA -0.139 nan 4.350 nan 0.000 0.256 107 T C 1.338 176.069 174.700 0.051 0.000 1.061 107 T CA 2.956 65.084 62.100 0.047 0.000 1.163 107 T CB -0.042 68.855 68.868 0.047 0.000 0.865 107 T HN -0.450 7.706 8.240 0.064 0.123 0.407 108 K N -0.610 119.835 120.400 0.075 0.000 2.044 108 K HA -0.256 nan 4.320 nan 0.000 0.210 108 K C 0.074 176.710 176.600 0.060 0.000 1.049 108 K CA 2.689 59.034 56.287 0.096 0.000 0.927 108 K CB 0.608 33.217 32.500 0.182 0.000 0.713 108 K HN -0.092 8.210 8.250 0.086 0.000 0.443 109 c N -2.306 116.311 118.600 0.028 0.000 2.814 109 c HA 0.469 nan 4.570 nan 0.000 0.269 109 c C -1.112 172.956 174.090 -0.037 0.000 1.090 109 c CA -2.589 53.712 56.329 -0.046 0.000 1.492 109 c CB -1.121 41.291 42.510 -0.164 0.000 1.825 109 c HN -0.258 8.003 8.230 0.050 0.000 0.442 110 P HA -0.076 nan 4.420 nan 0.000 0.233 110 P C -1.121 176.161 177.300 -0.029 0.000 1.167 110 P CA 1.977 65.069 63.100 -0.014 0.000 0.770 110 P CB 0.038 31.735 31.700 -0.005 0.000 0.837 111 D N -2.060 118.310 120.400 -0.051 0.000 2.369 111 D HA 0.112 nan 4.640 nan 0.000 0.211 111 D C -1.134 175.116 176.300 -0.083 0.000 1.077 111 D CA -0.598 53.367 54.000 -0.059 0.000 0.842 111 D CB -0.289 40.475 40.800 -0.060 0.000 0.947 111 D HN -0.011 8.264 8.370 -0.060 0.060 0.509 112 A N 0.077 122.836 122.820 -0.101 0.000 2.354 112 A HA 0.413 nan 4.320 nan 0.000 0.269 112 A C -0.697 176.836 177.584 -0.085 0.000 1.109 112 A CA -0.270 51.686 52.037 -0.135 0.000 0.800 112 A CB 0.928 19.812 19.000 -0.193 0.000 1.045 112 A HN -0.787 7.252 8.150 -0.089 0.058 0.489 113 T N 3.767 118.261 114.554 -0.099 0.000 2.869 113 T HA 0.358 nan 4.350 nan 0.000 0.295 113 T C -0.731 173.957 174.700 -0.020 0.000 0.987 113 T CA 0.979 63.045 62.100 -0.056 0.000 1.109 113 T CB 0.346 69.167 68.868 -0.079 0.000 0.932 113 T HN -0.094 8.059 8.240 -0.144 0.000 0.518 114 L N 4.594 125.845 121.223 0.045 0.000 2.331 114 L HA 1.019 nan 4.340 nan 0.000 0.275 114 L C -1.501 175.467 176.870 0.162 0.000 1.022 114 L CA -1.050 53.860 54.840 0.117 0.000 0.812 114 L CB 1.881 44.046 42.059 0.177 0.000 1.257 114 L HN 0.297 8.555 8.230 0.047 0.000 0.435 115 I N -5.318 115.393 120.570 0.235 0.000 2.894 115 I HA 0.975 nan 4.170 nan 0.000 0.302 115 I C -2.358 173.995 176.117 0.394 0.000 1.188 115 I CA -1.873 59.615 61.300 0.313 0.000 1.014 115 I CB 3.920 42.113 38.000 0.321 0.000 1.242 115 I HN 0.705 9.059 8.210 0.241 0.000 0.430 116 A N 0.232 123.280 122.820 0.380 0.000 2.594 116 A HA 0.948 nan 4.320 nan 0.000 0.291 116 A C -2.296 175.477 177.584 0.316 0.000 1.105 116 A CA -1.293 50.886 52.037 0.237 0.000 0.694 116 A CB 3.644 22.750 19.000 0.176 0.000 1.291 116 A HN 0.438 8.805 8.150 0.362 0.000 0.410 117 G N -3.132 105.758 108.800 0.150 0.000 2.677 117 G HA2 0.769 nan 3.960 nan 0.000 0.291 117 G HA3 0.769 nan 3.960 nan 0.000 0.291 117 G C -2.654 172.122 174.900 -0.206 0.000 1.435 117 G CA -0.468 44.737 45.100 0.176 0.000 0.826 117 G HN -0.118 8.114 8.290 -0.097 0.000 0.491 118 G N -2.377 106.303 108.800 -0.202 0.000 2.703 118 G HA2 0.635 nan 3.960 nan 0.000 0.294 118 G HA3 0.635 nan 3.960 nan 0.000 0.294 118 G C -3.567 171.343 174.900 0.017 0.000 1.451 118 G CA 0.164 45.060 45.100 -0.340 0.000 0.869 118 G HN -0.274 7.978 8.290 -0.063 0.000 0.516 119 Y N 2.879 123.113 120.300 -0.111 0.000 2.391 119 Y HA 0.666 nan 4.550 nan 0.000 0.341 119 Y C -0.846 175.078 175.900 0.040 0.000 0.965 119 Y CA -2.886 55.238 58.100 0.041 0.000 1.067 119 Y CB 3.009 41.520 38.460 0.085 0.000 1.199 119 Y HN 0.123 8.364 8.280 -0.064 0.000 0.450 120 S N 6.740 122.141 115.700 -0.498 0.000 4.150 120 S HA -0.608 nan 4.470 nan 0.000 0.575 120 S C 1.065 175.593 174.600 -0.119 0.000 1.878 120 S CA 3.349 61.332 58.200 -0.362 0.000 4.245 120 S CB -0.597 62.250 63.200 -0.588 0.000 0.231 120 S HN 0.577 8.706 8.310 -0.302 0.000 0.469 121 Q N 3.397 123.151 119.800 -0.077 0.000 2.170 121 Q HA -0.223 nan 4.340 nan 0.000 0.203 121 Q C 1.947 177.942 176.000 -0.007 0.000 0.976 121 Q CA 2.560 58.367 55.803 0.007 0.000 0.858 121 Q CB -0.263 28.530 28.738 0.092 0.000 0.907 121 Q HN 0.568 8.780 8.270 -0.097 0.000 0.433 122 G N -2.848 105.945 108.800 -0.011 0.000 2.484 122 G HA2 -0.215 nan 3.960 nan 0.000 0.218 122 G HA3 -0.215 nan 3.960 nan 0.000 0.218 122 G C 0.212 175.020 174.900 -0.153 0.000 1.130 122 G CA 1.201 46.217 45.100 -0.139 0.000 0.784 122 G HN 0.197 8.418 8.290 0.018 0.080 0.543 123 A N 2.177 124.954 122.820 -0.073 0.000 1.873 123 A HA -0.156 nan 4.320 nan 0.000 0.215 123 A C 1.648 179.238 177.584 0.011 0.000 1.186 123 A CA 2.840 54.842 52.037 -0.060 0.000 0.616 123 A CB -0.743 18.284 19.000 0.044 0.000 0.823 123 A HN -0.322 7.550 8.150 -0.052 0.246 0.442 124 A N -1.092 121.779 122.820 0.086 0.000 1.902 124 A HA -0.252 nan 4.320 nan 0.000 0.217 124 A C 1.690 179.276 177.584 0.003 0.000 1.181 124 A CA 2.881 54.982 52.037 0.107 0.000 0.623 124 A CB -0.711 18.313 19.000 0.039 0.000 0.818 124 A HN -0.482 7.629 8.150 0.055 0.072 0.443 125 L N -0.962 120.204 121.223 -0.094 0.000 2.012 125 L HA -0.380 nan 4.340 nan 0.000 0.210 125 L C 1.592 178.383 176.870 -0.132 0.000 1.073 125 L CA 2.871 57.609 54.840 -0.171 0.000 0.748 125 L CB -0.722 41.106 42.059 -0.385 0.000 0.891 125 L HN 0.055 8.156 8.230 -0.106 0.065 0.431 126 A N -1.877 120.856 122.820 -0.145 0.000 1.908 126 A HA -0.430 nan 4.320 nan 0.000 0.218 126 A C 1.835 179.352 177.584 -0.111 0.000 1.181 126 A CA 3.209 55.175 52.037 -0.118 0.000 0.627 126 A CB -1.143 17.761 19.000 -0.160 0.000 0.818 126 A HN 0.216 8.158 8.150 -0.169 0.107 0.445 127 A N -2.013 120.751 122.820 -0.093 0.000 1.858 127 A HA -0.328 nan 4.320 nan 0.000 0.216 127 A C 1.970 179.535 177.584 -0.032 0.000 1.190 127 A CA 2.847 54.856 52.037 -0.047 0.000 0.617 127 A CB -0.660 18.411 19.000 0.118 0.000 0.827 127 A HN -0.290 7.813 8.150 -0.079 0.000 0.443 128 A N -2.219 120.591 122.820 -0.015 0.000 1.877 128 A HA -0.344 nan 4.320 nan 0.000 0.216 128 A C 2.274 179.836 177.584 -0.036 0.000 1.186 128 A CA 2.992 55.017 52.037 -0.020 0.000 0.620 128 A CB -0.621 18.370 19.000 -0.016 0.000 0.822 128 A HN 0.175 8.321 8.150 -0.007 0.000 0.443 129 S N -0.469 115.210 115.700 -0.035 0.000 2.348 129 S HA -0.358 nan 4.470 nan 0.000 0.221 129 S C 2.061 176.604 174.600 -0.094 0.000 1.033 129 S CA 4.274 62.470 58.200 -0.008 0.000 1.010 129 S CB -0.097 63.163 63.200 0.101 0.000 0.891 129 S HN -0.083 8.203 8.310 -0.040 0.000 0.442 130 I N 0.778 121.241 120.570 -0.179 0.000 2.454 130 I HA -0.504 nan 4.170 nan 0.000 0.254 130 I C 1.208 177.196 176.117 -0.216 0.000 1.156 130 I CA 3.788 64.881 61.300 -0.346 0.000 1.433 130 I CB -0.218 37.508 38.000 -0.456 0.000 1.082 130 I HN -0.318 7.813 8.210 -0.132 0.000 0.432 131 E N 0.629 120.754 120.200 -0.125 0.000 2.106 131 E HA -0.377 nan 4.350 nan 0.000 0.192 131 E C 1.784 178.349 176.600 -0.059 0.000 0.984 131 E CA 3.264 59.624 56.400 -0.067 0.000 0.806 131 E CB -0.150 29.531 29.700 -0.032 0.000 0.750 131 E HN -0.470 7.707 8.360 -0.111 0.116 0.458 132 D N -3.158 117.205 120.400 -0.061 0.000 2.340 132 D HA -0.037 nan 4.640 nan 0.000 0.220 132 D C 0.002 176.267 176.300 -0.058 0.000 1.039 132 D CA 0.455 54.429 54.000 -0.044 0.000 0.866 132 D CB 0.086 40.872 40.800 -0.024 0.000 0.913 132 D HN -0.547 7.687 8.370 -0.067 0.096 0.523 133 L N 0.418 121.576 121.223 -0.108 0.000 2.439 133 L HA -0.145 nan 4.340 nan 0.000 0.269 133 L C -0.957 175.858 176.870 -0.092 0.000 1.179 133 L CA 0.146 54.906 54.840 -0.134 0.000 0.828 133 L CB 0.990 42.870 42.059 -0.298 0.000 1.106 133 L HN -0.836 7.119 8.230 -0.136 0.194 0.467 134 D N 0.579 120.940 120.400 -0.065 0.000 2.450 134 D HA -0.053 nan 4.640 nan 0.000 0.247 134 D C 1.175 177.445 176.300 -0.050 0.000 1.162 134 D CA 0.438 54.413 54.000 -0.041 0.000 0.879 134 D CB 0.887 41.675 40.800 -0.021 0.000 1.163 134 D HN -0.130 8.206 8.370 -0.056 0.000 0.472 135 S N 6.673 122.353 115.700 -0.035 0.000 2.402 135 S HA -0.369 nan 4.470 nan 0.000 0.233 135 S C 1.515 176.102 174.600 -0.022 0.000 1.030 135 S CA 2.921 61.105 58.200 -0.027 0.000 1.003 135 S CB -0.013 63.179 63.200 -0.015 0.000 0.813 135 S HN 0.264 8.558 8.310 -0.027 0.000 0.477 136 A N 1.031 123.840 122.820 -0.017 0.000 1.969 136 A HA -0.168 nan 4.320 nan 0.000 0.218 136 A C 1.504 179.081 177.584 -0.012 0.000 1.169 136 A CA 2.461 54.492 52.037 -0.011 0.000 0.635 136 A CB -0.527 18.470 19.000 -0.006 0.000 0.810 136 A HN -0.419 7.973 8.150 -0.017 -0.251 0.445 137 I N -2.606 117.950 120.570 -0.023 0.000 2.480 137 I HA -0.284 nan 4.170 nan 0.000 0.251 137 I C 2.055 178.140 176.117 -0.053 0.000 1.124 137 I CA 2.477 63.763 61.300 -0.022 0.000 1.444 137 I CB 0.130 38.121 38.000 -0.015 0.000 1.098 137 I HN -0.580 7.598 8.210 -0.029 0.015 0.428 138 R N 0.676 121.121 120.500 -0.092 0.000 2.127 138 R HA -0.382 nan 4.340 nan 0.000 0.238 138 R C 2.415 178.718 176.300 0.006 0.000 1.134 138 R CA 3.687 59.723 56.100 -0.107 0.000 0.975 138 R CB -0.397 29.844 30.300 -0.099 0.000 0.865 138 R HN -0.162 8.057 8.270 -0.085 0.000 0.447 139 D N -0.507 119.900 120.400 0.011 0.000 2.219 139 D HA -0.129 nan 4.640 nan 0.000 0.205 139 D C 1.694 178.014 176.300 0.032 0.000 0.970 139 D CA 2.898 56.914 54.000 0.027 0.000 0.851 139 D CB -0.777 40.027 40.800 0.007 0.000 0.943 139 D HN -0.402 7.947 8.370 -0.007 0.018 0.488 140 K N -1.535 118.880 120.400 0.025 0.000 2.362 140 K HA -0.137 nan 4.320 nan 0.000 0.200 140 K C 0.116 176.750 176.600 0.057 0.000 1.046 140 K CA 0.722 57.027 56.287 0.030 0.000 0.952 140 K CB 0.187 32.704 32.500 0.030 0.000 0.753 140 K HN -0.246 7.855 8.250 0.011 0.155 0.466 141 I N 0.267 120.889 120.570 0.086 0.000 2.406 141 I HA -0.164 nan 4.170 nan 0.000 0.293 141 I C -0.174 176.042 176.117 0.165 0.000 1.101 141 I CA 0.112 61.495 61.300 0.140 0.000 1.334 141 I CB -0.631 37.445 38.000 0.126 0.000 1.421 141 I HN -0.774 7.324 8.210 0.073 0.156 0.513 142 A N 8.893 131.777 122.820 0.108 0.000 1.969 142 A HA -0.073 nan 4.320 nan 0.000 0.218 142 A C -0.937 176.683 177.584 0.060 0.000 1.169 142 A CA 2.081 54.149 52.037 0.051 0.000 0.635 142 A CB 0.495 19.499 19.000 0.006 0.000 0.810 142 A HN 0.732 8.940 8.150 0.096 0.000 0.445 143 G N -7.176 101.719 108.800 0.159 0.000 2.632 143 G HA2 0.223 nan 3.960 nan 0.000 0.292 143 G HA3 0.223 nan 3.960 nan 0.000 0.292 143 G C -2.867 172.246 174.900 0.355 0.000 1.465 143 G CA 0.058 45.292 45.100 0.224 0.000 0.824 143 G HN -0.917 7.486 8.290 0.187 0.000 0.509 144 T N 1.899 116.732 114.554 0.464 0.000 2.916 144 T HA 0.799 nan 4.350 nan 0.000 0.298 144 T C -1.595 173.278 174.700 0.288 0.000 1.031 144 T CA -0.412 61.880 62.100 0.321 0.000 0.993 144 T CB 2.872 71.823 68.868 0.139 0.000 1.045 144 T HN 0.398 8.987 8.240 0.582 0.000 0.454 145 V N 0.096 120.121 119.914 0.184 0.000 2.540 145 V HA 1.058 nan 4.120 nan 0.000 0.302 145 V C -2.147 173.790 176.094 -0.262 0.000 1.035 145 V CA -2.483 59.829 62.300 0.019 0.000 0.873 145 V CB 1.606 33.504 31.823 0.125 0.000 0.992 145 V HN 0.442 8.759 8.190 0.213 0.000 0.428 146 L N 3.160 124.164 121.223 -0.366 0.000 2.385 146 L HA 0.848 nan 4.340 nan 0.000 0.273 146 L C -1.302 175.347 176.870 -0.368 0.000 0.990 146 L CA -1.313 53.285 54.840 -0.404 0.000 0.821 146 L CB 3.215 45.005 42.059 -0.449 0.000 1.279 146 L HN 0.586 8.669 8.230 -0.246 0.000 0.412 147 F N -0.061 119.904 119.950 0.024 0.000 2.467 147 F HA 0.498 nan 4.527 nan 0.000 0.336 147 F C 0.298 175.914 175.800 -0.308 0.000 1.123 147 F CA -1.806 56.078 58.000 -0.194 0.000 0.964 147 F CB 0.968 39.787 39.000 -0.302 0.000 1.136 147 F HN 0.603 8.932 8.300 0.049 0.000 0.447 148 G N 4.478 113.113 108.800 -0.274 0.000 2.338 148 G HA2 -0.552 nan 3.960 nan 0.000 0.296 148 G HA3 -0.552 nan 3.960 nan 0.000 0.296 148 G C -0.998 174.003 174.900 0.167 0.000 1.040 148 G CA 0.629 45.743 45.100 0.024 0.000 1.004 148 G HN 0.673 8.817 8.290 -0.244 0.000 0.509 149 Y N 0.342 120.650 120.300 0.014 0.000 2.770 149 Y HA -0.212 nan 4.550 nan 0.000 0.342 149 Y C 0.726 176.618 175.900 -0.012 0.000 1.221 149 Y CA -1.898 56.196 58.100 -0.011 0.000 1.560 149 Y CB 0.483 38.936 38.460 -0.012 0.000 1.213 149 Y HN -0.350 8.094 8.280 0.274 0.000 0.525 150 T N 3.572 118.152 114.554 0.043 0.000 3.035 150 T HA -0.160 nan 4.350 nan 0.000 0.268 150 T C 0.217 174.753 174.700 -0.273 0.000 1.109 150 T CA 1.329 63.358 62.100 -0.118 0.000 1.119 150 T CB -0.277 68.531 68.868 -0.100 0.000 0.900 150 T HN 0.075 8.414 8.240 0.164 0.000 0.503 151 K N -1.379 118.675 120.400 -0.578 0.000 2.593 151 K HA 0.238 nan 4.320 nan 0.000 0.208 151 K C -0.308 175.742 176.600 -0.916 0.000 1.051 151 K CA -1.298 54.613 56.287 -0.627 0.000 1.111 151 K CB -1.023 31.219 32.500 -0.431 0.000 0.849 151 K HN -0.274 7.493 8.250 -0.731 0.045 0.479 152 N N 2.257 120.424 118.700 -0.889 0.000 2.043 152 N HA -0.351 nan 4.740 nan 0.000 0.193 152 N C 1.307 176.681 175.510 -0.226 0.000 1.037 152 N CA 3.926 56.674 53.050 -0.503 0.000 0.851 152 N CB 0.100 38.503 38.487 -0.140 0.000 1.027 152 N HN -0.628 7.276 8.380 -0.671 0.074 0.422 153 L N -1.257 119.864 121.223 -0.169 0.000 1.955 153 L HA -0.392 nan 4.340 nan 0.000 0.213 153 L C 2.035 178.847 176.870 -0.098 0.000 1.072 153 L CA 3.934 58.716 54.840 -0.097 0.000 0.755 153 L CB -0.339 41.673 42.059 -0.078 0.000 0.888 153 L HN -0.433 7.687 8.230 -0.183 0.000 0.432 154 Q N -1.087 118.639 119.800 -0.124 0.000 2.062 154 Q HA -0.416 nan 4.340 nan 0.000 0.209 154 Q C 1.463 177.414 176.000 -0.082 0.000 0.996 154 Q CA 3.181 58.925 55.803 -0.098 0.000 0.859 154 Q CB -0.485 28.189 28.738 -0.108 0.000 0.920 154 Q HN 0.194 8.375 8.270 -0.149 0.000 0.415 155 N N -3.551 115.079 118.700 -0.118 0.000 2.370 155 N HA 0.076 nan 4.740 nan 0.000 0.198 155 N C -1.183 174.332 175.510 0.008 0.000 1.156 155 N CA -0.255 52.773 53.050 -0.036 0.000 0.839 155 N CB 0.024 38.520 38.487 0.016 0.000 0.989 155 N HN 0.024 8.165 8.380 -0.212 0.111 0.468 156 R N -3.850 116.639 120.500 -0.018 0.000 3.627 156 R HA -0.430 nan 4.340 nan 0.000 0.281 156 R C 0.164 176.485 176.300 0.035 0.000 1.140 156 R CA 0.564 56.666 56.100 0.003 0.000 0.761 156 R CB -2.987 27.317 30.300 0.007 0.000 1.181 156 R HN 0.538 8.562 8.270 -0.051 0.216 0.472 157 G N -4.018 104.822 108.800 0.067 0.000 2.155 157 G HA2 -0.459 nan 3.960 nan 0.000 0.257 157 G HA3 -0.459 nan 3.960 nan 0.000 0.257 157 G C -1.131 173.859 174.900 0.151 0.000 0.983 157 G CA 0.561 45.736 45.100 0.125 0.000 0.676 157 G HN 0.582 8.768 8.290 0.033 0.124 0.528 158 R N -3.032 117.573 120.500 0.176 0.000 2.950 158 R HA 0.482 nan 4.340 nan 0.000 0.253 158 R C -1.822 174.593 176.300 0.192 0.000 1.168 158 R CA -2.848 53.336 56.100 0.140 0.000 1.014 158 R CB 3.090 33.442 30.300 0.087 0.000 1.228 158 R HN -0.503 7.831 8.270 0.174 0.041 0.487 159 I N 1.021 121.679 120.570 0.146 0.000 2.389 159 I HA 0.374 nan 4.170 nan 0.000 0.288 159 I C -2.253 173.936 176.117 0.120 0.000 0.999 159 I CA -3.645 57.729 61.300 0.122 0.000 1.129 159 I CB 2.352 40.397 38.000 0.074 0.000 1.288 159 I HN 0.476 8.775 8.210 0.149 0.000 0.444 160 P HA -0.142 nan 4.420 nan 0.000 0.262 160 P C -1.532 175.804 177.300 0.060 0.000 1.182 160 P CA 1.144 64.279 63.100 0.059 0.000 0.761 160 P CB 0.094 31.816 31.700 0.037 0.000 0.795 161 N N -3.634 115.104 118.700 0.063 0.000 2.878 161 N HA -0.437 nan 4.740 nan 0.000 0.247 161 N C -1.817 173.777 175.510 0.140 0.000 1.021 161 N CA 1.342 54.431 53.050 0.066 0.000 0.873 161 N CB -1.256 37.250 38.487 0.031 0.000 1.128 161 N HN 0.265 8.678 8.380 0.054 0.000 0.571 162 Y N 1.350 121.635 120.300 -0.025 0.000 2.429 162 Y HA 0.290 nan 4.550 nan 0.000 0.342 162 Y C -2.704 173.190 175.900 -0.010 0.000 1.004 162 Y CA -3.236 54.849 58.100 -0.025 0.000 1.075 162 Y CB 2.106 40.547 38.460 -0.032 0.000 1.214 162 Y HN -0.477 7.872 8.280 0.191 0.046 0.455 163 P HA 0.052 nan 4.420 nan 0.000 0.272 163 P C -0.515 176.632 177.300 -0.254 0.000 1.223 163 P CA -0.305 62.627 63.100 -0.280 0.000 0.784 163 P CB 1.359 32.874 31.700 -0.307 0.000 0.923 164 A N 2.771 125.519 122.820 -0.120 0.000 1.873 164 A HA -0.218 nan 4.320 nan 0.000 0.215 164 A C 1.597 179.150 177.584 -0.052 0.000 1.186 164 A CA 3.049 55.046 52.037 -0.067 0.000 0.616 164 A CB -0.801 18.175 19.000 -0.040 0.000 0.823 164 A HN 0.445 8.537 8.150 -0.097 0.000 0.442 165 D N -5.202 115.166 120.400 -0.053 0.000 2.379 165 D HA -0.199 nan 4.640 nan 0.000 0.243 165 D C 0.264 176.589 176.300 0.042 0.000 1.088 165 D CA 1.635 55.639 54.000 0.006 0.000 0.925 165 D CB -1.633 39.159 40.800 -0.013 0.000 0.888 165 D HN 0.424 8.751 8.370 -0.072 0.000 0.529 166 R N -3.893 116.597 120.500 -0.017 0.000 2.544 166 R HA 0.266 nan 4.340 nan 0.000 0.303 166 R C -1.057 175.414 176.300 0.286 0.000 0.939 166 R CA 0.059 56.171 56.100 0.020 0.000 1.102 166 R CB 2.582 32.659 30.300 -0.372 0.000 1.440 166 R HN -0.664 7.432 8.270 -0.106 0.110 0.532 167 T N 1.378 116.041 114.554 0.182 0.000 2.859 167 T HA 0.563 nan 4.350 nan 0.000 0.281 167 T C -1.071 173.577 174.700 -0.085 0.000 1.005 167 T CA -0.687 61.517 62.100 0.173 0.000 1.025 167 T CB 0.836 69.777 68.868 0.121 0.000 0.977 167 T HN -0.399 7.774 8.240 0.069 0.108 0.458 168 K N 6.335 126.589 120.400 -0.243 0.000 2.687 168 K HA 0.323 nan 4.320 nan 0.000 0.249 168 K C -2.116 174.174 176.600 -0.517 0.000 0.994 168 K CA -0.195 55.737 56.287 -0.590 0.000 0.913 168 K CB 3.086 34.881 32.500 -1.176 0.000 1.202 168 K HN 0.193 8.386 8.250 -0.094 0.000 0.460 169 V N 4.927 124.559 119.914 -0.470 0.000 2.539 169 V HA 0.640 nan 4.120 nan 0.000 0.292 169 V C -0.522 175.320 176.094 -0.420 0.000 1.045 169 V CA -0.892 61.223 62.300 -0.309 0.000 0.945 169 V CB 0.912 32.678 31.823 -0.094 0.000 0.993 169 V HN 0.116 8.057 8.190 -0.414 0.000 0.464 170 F N 5.312 125.247 119.950 -0.025 0.000 2.403 170 F HA 0.339 nan 4.527 nan 0.000 0.355 170 F C -1.411 174.595 175.800 0.343 0.000 1.119 170 F CA -1.666 56.444 58.000 0.183 0.000 1.007 170 F CB 2.146 41.350 39.000 0.340 0.000 1.194 170 F HN 0.844 9.282 8.300 0.230 0.000 0.443 171 c N 5.977 124.838 118.600 0.434 0.000 2.534 171 c HA 0.308 nan 4.570 nan 0.000 0.309 171 c C -0.885 173.394 174.090 0.315 0.000 1.072 171 c CA -1.789 54.791 56.329 0.418 0.000 1.441 171 c CB 0.230 42.886 42.510 0.243 0.000 1.906 171 c HN 0.685 9.087 8.230 0.288 0.000 0.429 172 N N 5.080 123.963 118.700 0.305 0.000 2.344 172 N HA -0.085 nan 4.740 nan 0.000 0.236 172 N C 0.340 175.903 175.510 0.090 0.000 1.279 172 N CA 0.355 53.455 53.050 0.083 0.000 0.882 172 N CB 0.749 39.168 38.487 -0.112 0.000 1.110 172 N HN -0.187 8.494 8.380 0.503 0.000 0.436 173 T N 1.507 116.091 114.554 0.050 0.000 2.919 173 T HA -0.085 nan 4.350 nan 0.000 0.302 173 T C 0.776 175.499 174.700 0.039 0.000 1.031 173 T CA 2.030 64.157 62.100 0.044 0.000 1.127 173 T CB 0.233 69.119 68.868 0.030 0.000 0.952 173 T HN 0.145 8.404 8.240 0.033 0.000 0.540 174 G N 6.769 115.593 108.800 0.040 0.000 2.217 174 G HA2 -0.335 nan 3.960 nan 0.000 0.246 174 G HA3 -0.335 nan 3.960 nan 0.000 0.246 174 G C -1.121 173.804 174.900 0.042 0.000 0.990 174 G CA -0.204 44.917 45.100 0.035 0.000 0.627 174 G HN 0.337 8.651 8.290 0.040 0.000 0.522 175 D N 2.495 122.936 120.400 0.069 0.000 2.383 175 D HA 0.098 nan 4.640 nan 0.000 0.245 175 D C 1.012 177.339 176.300 0.045 0.000 1.263 175 D CA -0.783 53.271 54.000 0.089 0.000 0.936 175 D CB -0.469 40.458 40.800 0.211 0.000 1.053 175 D HN -0.629 7.696 8.370 0.079 0.093 0.507 176 L N 4.800 126.021 121.223 -0.002 0.000 2.362 176 L HA -0.259 nan 4.340 nan 0.000 0.219 176 L C 1.491 178.333 176.870 -0.047 0.000 1.134 176 L CA 2.079 56.907 54.840 -0.021 0.000 0.807 176 L CB -0.499 41.544 42.059 -0.027 0.000 0.927 176 L HN -0.027 8.196 8.230 -0.011 0.000 0.447 177 V N -4.971 114.891 119.914 -0.086 0.000 2.759 177 V HA -0.242 nan 4.120 nan 0.000 0.256 177 V C 0.783 176.838 176.094 -0.065 0.000 1.080 177 V CA 2.664 64.894 62.300 -0.118 0.000 1.101 177 V CB -1.099 30.586 31.823 -0.230 0.000 0.698 177 V HN -0.536 7.738 8.190 -0.101 -0.145 0.477 178 c N -2.205 116.392 118.600 -0.004 0.000 2.468 178 c HA 0.016 nan 4.570 nan 0.000 0.277 178 c C 1.534 175.612 174.090 -0.020 0.000 1.400 178 c CA 2.127 58.462 56.329 0.010 0.000 1.770 178 c CB -1.440 41.122 42.510 0.087 0.000 1.905 178 c HN -0.337 7.882 8.230 0.024 0.026 0.519 179 T N -0.656 113.888 114.554 -0.018 0.000 3.043 179 T HA -0.064 nan 4.350 nan 0.000 0.263 179 T C 1.005 175.682 174.700 -0.038 0.000 1.094 179 T CA 2.405 64.493 62.100 -0.020 0.000 1.127 179 T CB 0.142 69.005 68.868 -0.009 0.000 0.905 179 T HN -0.309 7.743 8.240 -0.014 0.179 0.490 180 G N 0.046 108.813 108.800 -0.055 0.000 2.173 180 G HA2 -0.179 nan 3.960 nan 0.000 0.142 180 G HA3 -0.179 nan 3.960 nan 0.000 0.142 180 G C -1.150 173.721 174.900 -0.048 0.000 1.019 180 G CA -0.159 44.904 45.100 -0.061 0.000 0.699 180 G HN -0.289 7.826 8.290 -0.059 0.140 0.495 181 S N -0.025 115.646 115.700 -0.048 0.000 2.751 181 S HA 0.296 nan 4.470 nan 0.000 0.310 181 S C -0.269 174.296 174.600 -0.059 0.000 1.128 181 S CA -1.536 56.644 58.200 -0.033 0.000 0.931 181 S CB 2.611 65.798 63.200 -0.021 0.000 1.177 181 S HN -0.506 7.771 8.310 -0.055 0.000 0.530 182 L N -0.022 121.181 121.223 -0.034 0.000 3.062 182 L HA 0.248 nan 4.340 nan 0.000 0.255 182 L C -0.653 176.175 176.870 -0.070 0.000 1.274 182 L CA -0.764 54.028 54.840 -0.080 0.000 1.047 182 L CB -0.123 41.893 42.059 -0.072 0.000 1.402 182 L HN 0.157 8.392 8.230 0.009 0.000 0.550 183 I N 1.344 121.877 120.570 -0.062 0.000 2.352 183 I HA -0.085 nan 4.170 nan 0.000 0.290 183 I C -0.722 175.332 176.117 -0.106 0.000 1.036 183 I CA -0.013 61.259 61.300 -0.046 0.000 1.336 183 I CB 0.613 38.602 38.000 -0.018 0.000 1.407 183 I HN -0.781 7.328 8.210 -0.060 0.065 0.497 184 I N 8.164 128.678 120.570 -0.092 0.000 2.310 184 I HA 0.058 nan 4.170 nan 0.000 0.287 184 I C -0.787 175.309 176.117 -0.035 0.000 1.073 184 I CA -0.373 60.841 61.300 -0.145 0.000 1.216 184 I CB -0.339 37.593 38.000 -0.114 0.000 1.415 184 I HN 0.265 8.451 8.210 -0.040 0.000 0.480 185 L N 6.614 127.813 121.223 -0.041 0.000 2.440 185 L HA 0.352 nan 4.340 nan 0.000 0.262 185 L C 0.893 177.804 176.870 0.068 0.000 1.072 185 L CA -0.967 53.896 54.840 0.038 0.000 0.798 185 L CB 1.098 43.174 42.059 0.030 0.000 1.307 185 L HN -0.138 8.042 8.230 -0.084 0.000 0.475 186 A N -0.325 122.579 122.820 0.139 0.000 1.908 186 A HA -0.123 nan 4.320 nan 0.000 0.218 186 A C -0.470 177.205 177.584 0.151 0.000 1.181 186 A CA 3.706 55.873 52.037 0.217 0.000 0.627 186 A CB -2.327 16.775 19.000 0.171 0.000 0.818 186 A HN 0.640 8.861 8.150 0.117 0.000 0.445 187 P HA -0.233 nan 4.420 nan 0.000 0.220 187 P C 1.378 178.694 177.300 0.027 0.000 1.144 187 P CA 2.582 65.697 63.100 0.025 0.000 0.800 187 P CB -0.402 31.312 31.700 0.024 0.000 0.772 188 H N -0.441 118.573 119.070 -0.094 0.000 2.421 188 H HA -0.233 nan 4.556 nan 0.000 0.298 188 H C 0.767 176.116 175.328 0.035 0.000 1.087 188 H CA 2.873 58.883 56.048 -0.063 0.000 1.330 188 H CB 0.004 29.535 29.762 -0.386 0.000 1.388 188 H HN -0.581 7.679 8.280 0.044 0.046 0.526 189 F N -5.047 115.034 119.950 0.219 0.000 2.692 189 F HA 0.020 nan 4.527 nan 0.000 0.303 189 F C -0.338 175.480 175.800 0.030 0.000 1.114 189 F CA -0.359 57.722 58.000 0.136 0.000 1.361 189 F CB -0.308 38.758 39.000 0.109 0.000 1.063 189 F HN -0.703 7.537 8.300 -0.061 0.023 0.550 190 A N 0.083 122.929 122.820 0.044 0.000 3.257 190 A HA 0.239 nan 4.320 nan 0.000 0.308 190 A C -1.172 176.208 177.584 -0.341 0.000 1.175 190 A CA -0.553 51.413 52.037 -0.120 0.000 1.018 190 A CB -1.218 17.704 19.000 -0.130 0.000 1.088 190 A HN -0.526 7.426 8.150 -0.023 0.183 0.567 191 Y N -1.514 118.728 120.300 -0.096 0.000 2.531 191 Y HA 0.053 nan 4.550 nan 0.000 0.249 191 Y C 1.115 176.846 175.900 -0.281 0.000 1.168 191 Y CA -0.157 57.839 58.100 -0.173 0.000 1.226 191 Y CB 0.833 39.150 38.460 -0.238 0.000 1.177 191 Y HN -0.424 7.874 8.280 0.029 0.000 0.527 192 G N 1.516 110.242 108.800 -0.123 0.000 2.491 192 G HA2 -0.324 nan 3.960 nan 0.000 0.218 192 G HA3 -0.324 nan 3.960 nan 0.000 0.218 192 G C -1.266 173.560 174.900 -0.123 0.000 1.180 192 G CA 2.547 47.559 45.100 -0.146 0.000 0.774 192 G HN 0.669 8.848 8.290 -0.097 0.053 0.562 193 P HA -0.206 nan 4.420 nan 0.000 0.215 193 P C 1.030 178.306 177.300 -0.041 0.000 1.157 193 P CA 2.835 65.907 63.100 -0.047 0.000 0.874 193 P CB -0.301 31.382 31.700 -0.027 0.000 0.790 194 D N -2.978 117.396 120.400 -0.043 0.000 2.123 194 D HA -0.327 nan 4.640 nan 0.000 0.196 194 D C 1.735 177.957 176.300 -0.130 0.000 0.992 194 D CA 3.448 57.409 54.000 -0.064 0.000 0.833 194 D CB -0.637 40.111 40.800 -0.087 0.000 0.954 194 D HN -0.011 8.337 8.370 -0.036 0.000 0.455 195 A N -1.332 121.350 122.820 -0.230 0.000 1.969 195 A HA -0.190 nan 4.320 nan 0.000 0.218 195 A C 1.084 178.600 177.584 -0.114 0.000 1.169 195 A CA 2.388 54.275 52.037 -0.250 0.000 0.635 195 A CB -0.378 18.349 19.000 -0.455 0.000 0.810 195 A HN -0.287 7.703 8.150 -0.267 0.000 0.445 196 R N -3.483 116.960 120.500 -0.096 0.000 2.236 196 R HA -0.137 nan 4.340 nan 0.000 0.208 196 R C 0.592 176.876 176.300 -0.026 0.000 1.036 196 R CA 1.604 57.668 56.100 -0.061 0.000 1.001 196 R CB 0.203 30.469 30.300 -0.057 0.000 0.896 196 R HN -0.391 7.813 8.270 -0.110 0.000 0.464 197 G N -2.276 106.523 108.800 -0.002 0.000 2.465 197 G HA2 0.367 nan 3.960 nan 0.000 0.178 197 G HA3 0.367 nan 3.960 nan 0.000 0.178 197 G C -1.795 173.156 174.900 0.085 0.000 1.591 197 G CA 0.202 45.322 45.100 0.033 0.000 0.689 197 G HN -0.711 7.420 8.290 -0.013 0.152 0.708 198 P HA -0.226 nan 4.420 nan 0.000 0.216 198 P C 1.042 178.533 177.300 0.317 0.000 1.150 198 P CA 2.392 65.637 63.100 0.243 0.000 0.843 198 P CB -0.252 31.659 31.700 0.352 0.000 0.787 199 A N -1.532 121.419 122.820 0.218 0.000 1.828 199 A HA -0.130 nan 4.320 nan 0.000 0.215 199 A C -0.902 176.833 177.584 0.252 0.000 1.203 199 A CA 4.566 56.764 52.037 0.269 0.000 0.614 199 A CB -2.635 16.533 19.000 0.280 0.000 0.844 199 A HN 0.340 8.536 8.150 0.100 0.014 0.445 200 P HA -0.251 nan 4.420 nan 0.000 0.218 200 P C 1.659 179.005 177.300 0.076 0.000 1.148 200 P CA 2.658 65.788 63.100 0.050 0.000 0.822 200 P CB -0.604 31.083 31.700 -0.022 0.000 0.784 201 E N -0.984 119.283 120.200 0.111 0.000 2.077 201 E HA -0.320 nan 4.350 nan 0.000 0.193 201 E C 2.077 178.773 176.600 0.159 0.000 0.989 201 E CA 3.056 59.517 56.400 0.101 0.000 0.800 201 E CB -0.174 29.591 29.700 0.109 0.000 0.746 201 E HN -0.489 7.922 8.360 0.124 0.024 0.452 202 F N 0.570 120.575 119.950 0.092 0.000 2.186 202 F HA -0.296 nan 4.527 nan 0.000 0.299 202 F C 1.350 177.205 175.800 0.092 0.000 1.090 202 F CA 3.264 61.321 58.000 0.095 0.000 1.307 202 F CB 0.246 39.325 39.000 0.131 0.000 1.019 202 F HN -0.540 7.999 8.300 0.397 0.000 0.489 203 L N -0.908 120.383 121.223 0.113 0.000 2.017 203 L HA -0.476 nan 4.340 nan 0.000 0.208 203 L C 2.042 178.919 176.870 0.012 0.000 1.073 203 L CA 3.497 58.348 54.840 0.019 0.000 0.745 203 L CB -0.344 41.776 42.059 0.101 0.000 0.894 203 L HN -0.613 7.775 8.230 0.264 0.000 0.432 204 I N -1.982 118.620 120.570 0.052 0.000 2.208 204 I HA -0.613 nan 4.170 nan 0.000 0.245 204 I C 1.920 178.057 176.117 0.032 0.000 1.097 204 I CA 4.302 65.647 61.300 0.076 0.000 1.363 204 I CB -0.448 37.485 38.000 -0.112 0.000 1.051 204 I HN 0.146 8.383 8.210 0.046 0.000 0.413 205 E N -0.131 120.045 120.200 -0.040 0.000 2.110 205 E HA -0.388 nan 4.350 nan 0.000 0.193 205 E C 2.433 178.970 176.600 -0.105 0.000 0.988 205 E CA 3.377 59.739 56.400 -0.063 0.000 0.804 205 E CB -0.234 29.430 29.700 -0.060 0.000 0.745 205 E HN -0.412 7.915 8.360 -0.038 0.010 0.458 206 K N -1.064 119.214 120.400 -0.204 0.000 2.057 206 K HA -0.190 nan 4.320 nan 0.000 0.206 206 K C 2.712 179.266 176.600 -0.076 0.000 1.050 206 K CA 2.191 58.350 56.287 -0.213 0.000 0.935 206 K CB -0.304 31.989 32.500 -0.346 0.000 0.715 206 K HN -0.453 7.544 8.250 -0.271 0.091 0.439 207 V N -0.977 118.937 119.914 -0.001 0.000 2.343 207 V HA -0.392 nan 4.120 nan 0.000 0.247 207 V C 2.320 178.438 176.094 0.040 0.000 1.051 207 V CA 4.204 66.525 62.300 0.035 0.000 1.036 207 V CB -0.769 31.127 31.823 0.123 0.000 0.654 207 V HN -0.084 8.118 8.190 0.020 0.000 0.451 208 R N -2.202 118.337 120.500 0.065 0.000 2.153 208 R HA -0.218 nan 4.340 nan 0.000 0.218 208 R C 2.236 178.542 176.300 0.009 0.000 1.072 208 R CA 2.736 58.865 56.100 0.049 0.000 0.990 208 R CB -0.284 30.050 30.300 0.057 0.000 0.889 208 R HN -0.479 7.835 8.270 0.073 0.000 0.452 209 A N -0.557 122.256 122.820 -0.012 0.000 1.968 209 A HA -0.114 nan 4.320 nan 0.000 0.217 209 A C 1.693 179.263 177.584 -0.023 0.000 1.169 209 A CA 2.656 54.679 52.037 -0.023 0.000 0.638 209 A CB -0.266 18.709 19.000 -0.041 0.000 0.812 209 A HN -0.484 7.653 8.150 -0.021 0.000 0.446 210 V N -6.427 113.472 119.914 -0.025 0.000 3.052 210 V HA -0.045 nan 4.120 nan 0.000 0.254 210 V C 1.340 177.422 176.094 -0.020 0.000 1.100 210 V CA 1.589 63.874 62.300 -0.024 0.000 1.112 210 V CB -0.239 31.569 31.823 -0.026 0.000 0.738 210 V HN -0.423 7.751 8.190 -0.027 0.000 0.469 211 R N -0.332 120.158 120.500 -0.016 0.000 2.038 211 R HA 0.190 nan 4.340 nan 0.000 0.214 211 R C 0.612 176.906 176.300 -0.009 0.000 1.249 211 R CA 1.029 57.119 56.100 -0.017 0.000 1.025 211 R CB 1.343 31.631 30.300 -0.021 0.000 0.911 211 R HN -0.155 8.108 8.270 -0.011 0.000 0.456 212 G N -1.916 106.883 108.800 -0.000 0.000 3.118 212 G HA2 -0.129 nan 3.960 nan 0.000 0.105 212 G HA3 -0.129 nan 3.960 nan 0.000 0.105 212 G C -1.469 173.439 174.900 0.013 0.000 1.918 212 G CA -0.217 44.884 45.100 0.002 0.000 1.038 212 G HN -0.438 7.856 8.290 0.006 0.000 0.293 213 S N 0.000 115.712 115.700 0.020 0.000 2.498 213 S HA 0.000 nan 4.470 nan 0.000 0.327 213 S CA 0.000 58.222 58.200 0.037 0.000 1.107 213 S CB 0.000 63.243 63.200 0.072 0.000 0.593 213 S HN 0.000 8.318 8.310 0.013 0.000 0.517