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 2v73_1_B DATA FIRST_RESID 6 DATA SEQUENCE DEIANYGNLK ITKEEERVNI TGDLEKFSSL EEGTIVTRFN MNDTSIQSLI DATA SEQUENCE GLSDGNKANN YFSLYVSGGK VGYELRRQEG NGDFNVHHSA DVTFNRGINT DATA SEQUENCE LALKIEKGIG AKIFLNGSLV KTVSDPNIKF LNAINLNSGF IGKTDRANGY DATA SEQUENCE NEYLFRGNID FMNIYDKPVS DNYLLRKTGE TK 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 6 D HA 0.000 nan 4.640 nan 0.000 0.175 6 D C 0.000 176.349 176.300 0.082 0.000 2.045 6 D CA 0.000 54.056 54.000 0.093 0.000 0.868 6 D CB 0.000 40.912 40.800 0.187 0.000 0.688 7 E N 0.305 120.429 120.200 -0.126 0.000 2.373 7 E HA 0.660 5.010 4.350 0.001 0.000 0.263 7 E C 1.199 177.682 176.600 -0.195 0.000 1.073 7 E CA 0.178 56.323 56.400 -0.425 0.000 0.894 7 E CB 0.459 29.756 29.700 -0.671 0.000 1.008 7 E HN 1.121 nan 8.360 nan 0.000 0.420 8 I N -1.983 118.500 120.570 -0.146 0.000 3.035 8 I HA 0.556 4.726 4.170 0.001 0.000 0.271 8 I C 1.106 177.189 176.117 -0.057 0.000 1.190 8 I CA 0.635 61.904 61.300 -0.051 0.000 1.472 8 I CB 0.506 38.526 38.000 0.034 0.000 1.116 8 I HN 0.487 nan 8.210 nan 0.000 0.443 9 A N 1.277 124.053 122.820 -0.073 0.000 2.449 9 A HA 0.671 4.992 4.320 0.001 0.000 0.302 9 A C -1.380 175.975 177.584 -0.382 0.000 1.048 9 A CA -0.563 51.365 52.037 -0.181 0.000 0.708 9 A CB 1.372 20.431 19.000 0.097 0.000 1.274 9 A HN 0.237 nan 8.150 nan 0.000 0.410 10 N N 0.869 119.222 118.700 -0.579 0.000 2.410 10 N HA 0.612 5.352 4.740 0.001 0.000 0.287 10 N C -2.100 173.062 175.510 -0.580 0.000 1.044 10 N CA -0.011 52.781 53.050 -0.429 0.000 0.881 10 N CB 1.260 39.611 38.487 -0.227 0.000 1.405 10 N HN 0.510 nan 8.380 nan 0.000 0.490 11 Y N 0.426 120.788 120.300 0.103 0.000 2.545 11 Y HA 0.802 5.352 4.550 0.001 0.000 0.348 11 Y C 0.858 176.847 175.900 0.148 0.000 1.002 11 Y CA -0.749 57.415 58.100 0.106 0.000 1.039 11 Y CB 2.347 40.861 38.460 0.090 0.000 1.271 11 Y HN 0.580 nan 8.280 nan 0.000 0.467 12 G N 0.170 109.144 108.800 0.291 0.000 2.451 12 G HA2 0.208 4.168 3.960 0.001 0.000 0.292 12 G HA3 0.208 4.168 3.960 0.001 0.000 0.292 12 G C -0.786 174.222 174.900 0.182 0.000 1.427 12 G CA -0.866 44.381 45.100 0.244 0.000 0.792 12 G HN 0.773 nan 8.290 nan 0.000 0.498 13 N N -0.993 117.807 118.700 0.166 0.000 2.727 13 N HA -0.158 4.583 4.740 0.001 0.000 0.249 13 N C -0.256 175.325 175.510 0.119 0.000 1.048 13 N CA 0.649 53.777 53.050 0.129 0.000 0.714 13 N CB -0.726 37.826 38.487 0.109 0.000 0.959 13 N HN 0.476 nan 8.380 nan 0.000 0.544 14 L N 0.842 122.143 121.223 0.129 0.000 2.275 14 L HA 0.344 4.684 4.340 0.001 0.000 0.288 14 L C 0.528 177.475 176.870 0.129 0.000 1.046 14 L CA -0.425 54.487 54.840 0.121 0.000 0.805 14 L CB 1.549 43.679 42.059 0.118 0.000 1.193 14 L HN 0.008 nan 8.230 nan 0.000 0.426 15 K N 4.663 125.128 120.400 0.109 0.000 2.263 15 K HA 0.554 4.874 4.320 0.001 0.000 0.272 15 K C -0.933 175.728 176.600 0.102 0.000 1.033 15 K CA -0.341 56.006 56.287 0.100 0.000 0.884 15 K CB 0.801 33.342 32.500 0.069 0.000 1.107 15 K HN 0.561 nan 8.250 nan 0.000 0.460 16 I N 5.346 125.990 120.570 0.124 0.000 2.464 16 I HA 0.110 4.280 4.170 0.001 0.000 0.277 16 I C 0.742 176.866 176.117 0.012 0.000 1.040 16 I CA -0.474 60.898 61.300 0.119 0.000 1.153 16 I CB 1.508 39.681 38.000 0.289 0.000 1.274 16 I HN 0.795 nan 8.210 nan 0.000 0.469 17 T N 1.325 115.879 114.554 -0.001 0.000 2.959 17 T HA 0.251 4.602 4.350 0.001 0.000 0.254 17 T C 0.433 175.111 174.700 -0.036 0.000 1.003 17 T CA -0.022 62.054 62.100 -0.039 0.000 0.950 17 T CB 0.390 69.243 68.868 -0.026 0.000 1.090 17 T HN 0.567 nan 8.240 nan 0.000 0.503 18 K N -0.018 120.373 120.400 -0.014 0.000 2.522 18 K HA 0.542 4.863 4.320 0.001 0.000 0.275 18 K C 0.298 176.892 176.600 -0.010 0.000 1.006 18 K CA -0.723 55.553 56.287 -0.018 0.000 0.890 18 K CB 1.455 33.947 32.500 -0.014 0.000 1.475 18 K HN -0.179 nan 8.250 nan 0.000 0.441 19 E N 1.299 121.483 120.200 -0.026 0.000 2.219 19 E HA -0.215 4.135 4.350 0.001 0.000 0.198 19 E C 1.064 177.656 176.600 -0.014 0.000 0.998 19 E CA 2.147 58.523 56.400 -0.041 0.000 0.818 19 E CB 0.079 29.742 29.700 -0.061 0.000 0.741 19 E HN 0.614 nan 8.360 nan 0.000 0.477 20 E N 0.273 120.478 120.200 0.008 0.000 2.502 20 E HA -0.111 4.239 4.350 0.001 0.000 0.194 20 E C 0.236 176.869 176.600 0.055 0.000 1.062 20 E CA 0.796 57.216 56.400 0.033 0.000 0.867 20 E CB -0.058 29.658 29.700 0.027 0.000 0.888 20 E HN 0.642 nan 8.360 nan 0.000 0.510 21 E N 0.689 120.924 120.200 0.058 0.000 2.948 21 E HA 0.224 4.574 4.350 0.001 0.000 0.186 21 E C -0.300 176.356 176.600 0.093 0.000 0.951 21 E CA -0.742 55.701 56.400 0.072 0.000 1.308 21 E CB 0.180 29.914 29.700 0.058 0.000 1.037 21 E HN -0.052 nan 8.360 nan 0.000 0.469 22 R N 0.668 121.235 120.500 0.112 0.000 3.336 22 R HA -0.112 4.229 4.340 0.001 0.000 0.260 22 R C -0.484 175.926 176.300 0.184 0.000 1.032 22 R CA 0.727 56.900 56.100 0.122 0.000 0.693 22 R CB -1.960 28.378 30.300 0.064 0.000 1.134 22 R HN 0.212 nan 8.270 nan 0.000 0.433 23 V N 1.462 121.457 119.914 0.135 0.000 2.529 23 V HA -0.010 4.110 4.120 0.001 0.000 0.292 23 V C 1.274 177.422 176.094 0.090 0.000 1.028 23 V CA -0.146 62.205 62.300 0.086 0.000 1.074 23 V CB 1.026 32.835 31.823 -0.023 0.000 0.958 23 V HN 0.246 nan 8.190 nan 0.000 0.481 24 N N 5.253 123.967 118.700 0.025 0.000 2.415 24 N HA 0.155 4.895 4.740 0.001 0.000 0.250 24 N C 0.330 175.684 175.510 -0.259 0.000 1.127 24 N CA -0.253 52.618 53.050 -0.299 0.000 0.945 24 N CB 0.777 39.175 38.487 -0.147 0.000 1.196 24 N HN 0.805 nan 8.380 nan 0.000 0.499 25 I N 0.802 121.177 120.570 -0.325 0.000 3.856 25 I HA 0.213 4.384 4.170 0.001 0.000 0.333 25 I C 0.718 176.784 176.117 -0.085 0.000 1.525 25 I CA -0.453 60.760 61.300 -0.145 0.000 1.173 25 I CB 0.070 37.971 38.000 -0.166 0.000 1.175 25 I HN 0.069 nan 8.210 nan 0.000 0.424 26 T N 1.313 115.751 114.554 -0.193 0.000 2.915 26 T HA -0.050 4.300 4.350 0.001 0.000 0.269 26 T C 1.867 176.529 174.700 -0.064 0.000 1.071 26 T CA 1.630 63.650 62.100 -0.134 0.000 1.132 26 T CB -0.234 68.524 68.868 -0.184 0.000 0.878 26 T HN 0.712 nan 8.240 nan 0.000 0.479 27 G N 0.750 109.518 108.800 -0.053 0.000 2.679 27 G HA2 -0.100 3.861 3.960 0.001 0.000 0.212 27 G HA3 -0.100 3.861 3.960 0.001 0.000 0.212 27 G C 0.948 175.818 174.900 -0.050 0.000 1.137 27 G CA 0.337 45.413 45.100 -0.039 0.000 0.787 27 G HN 0.372 nan 8.290 nan 0.000 0.534 28 D N -0.289 120.090 120.400 -0.035 0.000 2.369 28 D HA 0.167 4.807 4.640 0.001 0.000 0.211 28 D C 2.380 178.458 176.300 -0.371 0.000 1.077 28 D CA -0.272 53.647 54.000 -0.136 0.000 0.842 28 D CB 0.472 41.333 40.800 0.103 0.000 0.947 28 D HN 0.223 nan 8.370 nan 0.000 0.509 29 L N 1.528 122.666 121.223 -0.141 0.000 2.012 29 L HA -0.189 4.152 4.340 0.001 0.000 0.210 29 L C 2.585 179.347 176.870 -0.181 0.000 1.073 29 L CA 1.232 56.030 54.840 -0.069 0.000 0.748 29 L CB -0.306 41.755 42.059 0.005 0.000 0.891 29 L HN 0.124 nan 8.230 nan 0.000 0.431 30 E N 0.758 120.852 120.200 -0.176 0.000 2.169 30 E HA -0.329 4.022 4.350 0.001 0.000 0.202 30 E C 1.788 178.253 176.600 -0.224 0.000 1.016 30 E CA 1.681 57.988 56.400 -0.155 0.000 0.817 30 E CB -0.536 29.089 29.700 -0.125 0.000 0.736 30 E HN 0.517 nan 8.360 nan 0.000 0.462 31 K N -0.458 119.678 120.400 -0.441 0.000 2.283 31 K HA -0.052 4.268 4.320 0.001 0.000 0.202 31 K C 1.566 177.940 176.600 -0.377 0.000 1.048 31 K CA 1.335 57.312 56.287 -0.516 0.000 0.948 31 K CB -0.088 31.942 32.500 -0.784 0.000 0.742 31 K HN 0.187 nan 8.250 nan 0.000 0.458 32 F N -0.665 119.276 119.950 -0.016 0.000 2.712 32 F HA 0.056 4.584 4.527 0.001 0.000 0.297 32 F C 2.328 178.070 175.800 -0.096 0.000 1.114 32 F CA -0.000 57.971 58.000 -0.047 0.000 1.305 32 F CB -0.617 38.351 39.000 -0.054 0.000 1.086 32 F HN -0.101 nan 8.300 nan 0.000 0.599 33 S N 0.233 115.964 115.700 0.052 0.000 2.400 33 S HA -0.177 4.294 4.470 0.001 0.000 0.232 33 S C 1.664 176.261 174.600 -0.006 0.000 1.025 33 S CA 1.471 59.677 58.200 0.010 0.000 0.993 33 S CB -1.015 62.184 63.200 -0.002 0.000 0.808 33 S HN 0.338 nan 8.310 nan 0.000 0.478 34 S N 0.670 116.375 115.700 0.008 0.000 2.582 34 S HA 0.430 4.901 4.470 0.001 0.000 0.234 34 S C 0.220 174.850 174.600 0.050 0.000 0.961 34 S CA -0.728 57.485 58.200 0.021 0.000 0.953 34 S CB -0.533 62.678 63.200 0.017 0.000 0.800 34 S HN 0.447 nan 8.310 nan 0.000 0.471 35 L N 2.127 123.385 121.223 0.059 0.000 2.361 35 L HA 0.282 4.622 4.340 0.001 0.000 0.278 35 L C 1.101 178.122 176.870 0.251 0.000 1.113 35 L CA 0.023 54.964 54.840 0.168 0.000 0.849 35 L CB 0.554 42.765 42.059 0.254 0.000 1.155 35 L HN 0.366 nan 8.230 nan 0.000 0.452 36 E N 2.323 122.666 120.200 0.238 0.000 2.452 36 E HA 0.011 4.361 4.350 0.001 0.000 0.197 36 E C -0.248 176.475 176.600 0.205 0.000 1.022 36 E CA 0.153 56.685 56.400 0.220 0.000 0.890 36 E CB 0.588 30.352 29.700 0.107 0.000 0.918 36 E HN 0.721 nan 8.360 nan 0.000 0.496 37 E N -1.344 118.959 120.200 0.171 0.000 2.429 37 E HA 0.662 5.013 4.350 0.001 0.000 0.280 37 E C -0.165 176.337 176.600 -0.163 0.000 1.068 37 E CA -1.098 55.199 56.400 -0.171 0.000 0.837 37 E CB 1.701 31.338 29.700 -0.106 0.000 1.357 37 E HN 0.017 nan 8.360 nan 0.000 0.455 38 G N -0.050 108.541 108.800 -0.348 0.000 2.345 38 G HA2 0.449 4.409 3.960 0.001 0.000 0.285 38 G HA3 0.449 4.409 3.960 0.001 0.000 0.285 38 G C -1.231 173.571 174.900 -0.164 0.000 1.297 38 G CA -0.172 44.853 45.100 -0.124 0.000 0.875 38 G HN 1.082 nan 8.290 nan 0.000 0.506 39 T N -1.934 112.641 114.554 0.034 0.000 2.909 39 T HA 0.754 5.104 4.350 0.001 0.000 0.299 39 T C -0.835 174.007 174.700 0.238 0.000 1.073 39 T CA -0.658 61.487 62.100 0.075 0.000 0.999 39 T CB 1.877 70.757 68.868 0.019 0.000 1.098 39 T HN 0.796 nan 8.240 nan 0.000 0.477 40 I N 2.435 123.121 120.570 0.193 0.000 2.439 40 I HA 0.479 4.649 4.170 0.001 0.000 0.283 40 I C -0.793 175.468 176.117 0.241 0.000 1.023 40 I CA -1.139 60.297 61.300 0.227 0.000 1.100 40 I CB 2.022 40.135 38.000 0.188 0.000 1.238 40 I HN 0.456 nan 8.210 nan 0.000 0.445 41 V N 4.445 124.561 119.914 0.336 0.000 2.435 41 V HA 0.630 4.750 4.120 0.001 0.000 0.290 41 V C -0.010 176.253 176.094 0.282 0.000 1.030 41 V CA -0.398 62.110 62.300 0.346 0.000 0.881 41 V CB 1.790 33.909 31.823 0.494 0.000 0.983 41 V HN 0.762 nan 8.190 nan 0.000 0.445 42 T N 4.845 119.427 114.554 0.047 0.000 2.993 42 T HA 0.513 4.863 4.350 0.001 0.000 0.312 42 T C -0.950 173.545 174.700 -0.342 0.000 1.115 42 T CA -0.645 61.308 62.100 -0.245 0.000 1.027 42 T CB 1.433 70.252 68.868 -0.082 0.000 1.116 42 T HN 0.772 nan 8.240 nan 0.000 0.464 43 R N 3.618 123.628 120.500 -0.816 0.000 2.445 43 R HA 0.791 5.131 4.340 0.001 0.000 0.308 43 R C -1.212 175.046 176.300 -0.070 0.000 0.961 43 R CA -0.658 55.190 56.100 -0.420 0.000 0.862 43 R CB 0.722 30.697 30.300 -0.541 0.000 1.144 43 R HN 0.629 nan 8.270 nan 0.000 0.447 44 F N 1.068 120.944 119.950 -0.123 0.000 2.693 44 F HA 0.468 4.995 4.527 0.001 0.000 0.309 44 F C -1.859 173.964 175.800 0.038 0.000 1.129 44 F CA -1.328 56.658 58.000 -0.024 0.000 0.948 44 F CB 1.149 40.116 39.000 -0.055 0.000 1.315 44 F HN 0.570 nan 8.300 nan 0.000 0.447 45 N N 2.073 120.861 118.700 0.147 0.000 2.240 45 N HA 0.684 5.425 4.740 0.001 0.000 0.302 45 N C -1.279 174.404 175.510 0.287 0.000 1.106 45 N CA -0.949 52.143 53.050 0.070 0.000 0.778 45 N CB 2.338 40.819 38.487 -0.010 0.000 1.431 45 N HN 1.023 nan 8.380 nan 0.000 0.479 46 M N 0.420 120.135 119.600 0.190 0.000 2.508 46 M HA 0.587 5.067 4.480 0.001 0.000 0.327 46 M C -0.923 175.335 176.300 -0.069 0.000 1.160 46 M CA -0.678 54.670 55.300 0.080 0.000 0.980 46 M CB 1.861 34.557 32.600 0.159 0.000 1.693 46 M HN 0.365 nan 8.290 nan 0.000 0.452 47 N N 0.624 119.210 118.700 -0.191 0.000 2.439 47 N HA 0.122 4.862 4.740 0.001 0.000 0.176 47 N C -0.635 174.808 175.510 -0.112 0.000 1.029 47 N CA 0.574 53.538 53.050 -0.144 0.000 0.886 47 N CB 0.320 38.704 38.487 -0.173 0.000 1.057 47 N HN 0.685 nan 8.380 nan 0.000 0.437 48 D N -0.688 119.631 120.400 -0.134 0.000 2.387 48 D HA 0.177 4.817 4.640 0.001 0.000 0.255 48 D C 1.034 177.314 176.300 -0.034 0.000 1.081 48 D CA 0.040 53.995 54.000 -0.077 0.000 0.994 48 D CB 1.359 42.111 40.800 -0.081 0.000 1.127 48 D HN 0.114 nan 8.370 nan 0.000 0.513 49 T N -3.719 110.831 114.554 -0.006 0.000 3.069 49 T HA 0.096 4.446 4.350 0.001 0.000 0.252 49 T C 0.868 175.596 174.700 0.047 0.000 1.053 49 T CA -0.356 61.759 62.100 0.026 0.000 0.964 49 T CB -0.100 68.790 68.868 0.035 0.000 1.005 49 T HN 0.299 nan 8.240 nan 0.000 0.532 50 S N 1.307 117.027 115.700 0.033 0.000 2.617 50 S HA 0.514 4.984 4.470 0.001 0.000 0.259 50 S C 0.230 174.880 174.600 0.083 0.000 1.301 50 S CA -0.934 57.295 58.200 0.048 0.000 0.984 50 S CB 0.032 63.246 63.200 0.024 0.000 0.954 50 S HN 0.371 nan 8.310 nan 0.000 0.572 51 I N 1.610 122.231 120.570 0.086 0.000 2.505 51 I HA 0.125 4.295 4.170 0.001 0.000 0.287 51 I C 0.265 176.468 176.117 0.144 0.000 1.104 51 I CA 0.457 61.808 61.300 0.085 0.000 1.387 51 I CB -0.045 37.913 38.000 -0.069 0.000 1.404 51 I HN 0.568 nan 8.210 nan 0.000 0.528 52 Q N 4.606 124.506 119.800 0.167 0.000 2.292 52 Q HA 0.359 4.699 4.340 0.001 0.000 0.270 52 Q C -0.899 175.186 176.000 0.141 0.000 1.024 52 Q CA -0.615 55.311 55.803 0.204 0.000 0.768 52 Q CB 2.235 31.154 28.738 0.301 0.000 1.250 52 Q HN 0.559 nan 8.270 nan 0.000 0.447 53 S N 2.989 118.753 115.700 0.107 0.000 2.465 53 S HA 0.109 4.580 4.470 0.001 0.000 0.280 53 S C 1.137 175.653 174.600 -0.141 0.000 1.232 53 S CA -0.129 58.064 58.200 -0.010 0.000 1.066 53 S CB 0.323 63.529 63.200 0.009 0.000 0.929 53 S HN 0.562 nan 8.310 nan 0.000 0.494 54 L N 3.281 124.334 121.223 -0.284 0.000 2.109 54 L HA 0.256 4.596 4.340 0.001 0.000 0.207 54 L C 0.846 177.548 176.870 -0.279 0.000 1.086 54 L CA 1.078 55.628 54.840 -0.483 0.000 0.760 54 L CB -0.046 41.689 42.059 -0.540 0.000 0.910 54 L HN 0.568 nan 8.230 nan 0.000 0.437 55 I N -0.668 119.807 120.570 -0.158 0.000 2.656 55 I HA 0.558 4.728 4.170 0.001 0.000 0.292 55 I C -0.793 175.308 176.117 -0.026 0.000 1.144 55 I CA -0.568 60.693 61.300 -0.065 0.000 1.038 55 I CB 2.027 40.012 38.000 -0.025 0.000 1.244 55 I HN -0.111 nan 8.210 nan 0.000 0.420 56 G N 7.905 116.737 108.800 0.054 0.000 2.626 56 G HA2 0.663 4.623 3.960 0.001 0.000 0.304 56 G HA3 0.663 4.623 3.960 0.001 0.000 0.304 56 G C -1.589 173.419 174.900 0.179 0.000 1.385 56 G CA -0.479 44.681 45.100 0.100 0.000 0.957 56 G HN 0.509 nan 8.290 nan 0.000 0.504 57 L N 2.502 123.874 121.223 0.248 0.000 2.356 57 L HA 0.778 5.118 4.340 0.001 0.000 0.277 57 L C 0.123 177.146 176.870 0.255 0.000 0.996 57 L CA -0.703 54.281 54.840 0.240 0.000 0.822 57 L CB 2.109 44.314 42.059 0.243 0.000 1.256 57 L HN 0.726 nan 8.230 nan 0.000 0.413 58 S N 0.144 115.962 115.700 0.196 0.000 2.611 58 S HA 0.501 4.972 4.470 0.001 0.000 0.268 58 S C -1.794 172.884 174.600 0.131 0.000 1.156 58 S CA -0.994 57.322 58.200 0.194 0.000 0.817 58 S CB 2.425 65.757 63.200 0.220 0.000 1.122 58 S HN 0.527 nan 8.310 nan 0.000 0.466 59 D N -0.404 120.063 120.400 0.111 0.000 2.192 59 D HA 0.698 5.338 4.640 0.001 0.000 0.246 59 D C -0.279 176.070 176.300 0.082 0.000 1.042 59 D CA 0.187 54.235 54.000 0.080 0.000 0.847 59 D CB 1.550 42.382 40.800 0.053 0.000 1.186 59 D HN 1.189 nan 8.370 nan 0.000 0.461 60 G N 2.814 111.660 108.800 0.077 0.000 2.139 60 G HA2 0.313 4.273 3.960 0.001 0.000 0.315 60 G HA3 0.313 4.273 3.960 0.001 0.000 0.315 60 G C 0.131 175.073 174.900 0.070 0.000 1.599 60 G CA -0.347 44.793 45.100 0.068 0.000 0.960 60 G HN 0.463 nan 8.290 nan 0.000 0.615 61 N N -0.410 118.327 118.700 0.062 0.000 3.644 61 N HA -0.230 4.510 4.740 0.001 0.000 0.220 61 N C 0.940 176.483 175.510 0.055 0.000 0.167 61 N CA 2.179 55.261 53.050 0.054 0.000 3.334 61 N CB -0.876 37.638 38.487 0.044 0.000 1.186 61 N HN 0.676 nan 8.380 nan 0.000 0.301 62 K N 2.123 122.548 120.400 0.042 0.000 2.118 62 K HA 0.767 5.087 4.320 0.001 0.000 0.240 62 K C 0.406 177.001 176.600 -0.008 0.000 1.035 62 K CA 0.445 56.741 56.287 0.015 0.000 0.899 62 K CB 0.612 33.117 32.500 0.008 0.000 1.085 62 K HN 0.785 nan 8.250 nan 0.000 0.498 63 A N 0.075 122.800 122.820 -0.158 0.000 2.528 63 A HA 0.000 4.321 4.320 0.001 0.000 0.668 63 A C 0.017 177.490 177.584 -0.184 0.000 0.331 63 A CA 0.215 52.124 52.037 -0.213 0.000 0.145 63 A CB -1.470 17.486 19.000 -0.074 0.000 3.846 63 A HN 0.810 nan 8.150 nan 0.000 0.548 64 N N -1.384 117.330 118.700 0.022 0.000 2.967 64 N HA -0.208 4.533 4.740 0.001 0.000 0.218 64 N C -0.055 175.384 175.510 -0.118 0.000 0.870 64 N CA 1.303 54.312 53.050 -0.069 0.000 1.030 64 N CB -0.623 37.771 38.487 -0.155 0.000 1.027 64 N HN 0.962 nan 8.380 nan 0.000 0.603 65 N N 0.182 118.887 118.700 0.009 0.000 2.746 65 N HA 0.271 5.011 4.740 0.001 0.000 0.250 65 N C -1.816 173.765 175.510 0.117 0.000 1.146 65 N CA -0.173 52.852 53.050 -0.042 0.000 0.828 65 N CB 0.515 38.983 38.487 -0.033 0.000 1.158 65 N HN 0.315 nan 8.380 nan 0.000 0.519 66 Y N 0.553 120.851 120.300 -0.004 0.000 2.565 66 Y HA 0.479 5.029 4.550 0.001 0.000 0.330 66 Y C -2.143 173.848 175.900 0.150 0.000 1.150 66 Y CA -1.477 56.664 58.100 0.069 0.000 1.055 66 Y CB 0.468 38.962 38.460 0.056 0.000 1.337 66 Y HN 0.076 nan 8.280 nan 0.000 0.457 67 F N 3.110 123.192 119.950 0.219 0.000 2.420 67 F HA 0.754 5.281 4.527 0.001 0.000 0.342 67 F C -0.531 175.475 175.800 0.344 0.000 1.113 67 F CA -0.320 57.816 58.000 0.227 0.000 1.059 67 F CB 1.588 40.659 39.000 0.119 0.000 1.128 67 F HN 0.698 nan 8.300 nan 0.000 0.475 68 S N 7.746 123.150 115.700 -0.492 0.000 2.736 68 S HA 0.533 5.003 4.470 0.001 0.000 0.285 68 S C -1.843 172.421 174.600 -0.560 0.000 1.163 68 S CA -0.749 57.189 58.200 -0.438 0.000 1.025 68 S CB 0.882 64.045 63.200 -0.062 0.000 1.030 68 S HN 0.841 nan 8.310 nan 0.000 0.486 69 L N 7.024 127.892 121.223 -0.592 0.000 2.276 69 L HA 0.746 5.087 4.340 0.001 0.000 0.286 69 L C -0.943 175.862 176.870 -0.108 0.000 1.061 69 L CA -0.096 54.604 54.840 -0.233 0.000 0.807 69 L CB 0.300 42.299 42.059 -0.100 0.000 1.177 69 L HN 0.738 nan 8.230 nan 0.000 0.429 70 Y N 4.158 124.380 120.300 -0.129 0.000 2.588 70 Y HA 0.818 5.368 4.550 0.001 0.000 0.343 70 Y C -1.208 174.658 175.900 -0.056 0.000 1.065 70 Y CA -1.410 56.605 58.100 -0.141 0.000 1.038 70 Y CB 1.067 39.415 38.460 -0.187 0.000 1.297 70 Y HN 0.478 nan 8.280 nan 0.000 0.467 71 V N -0.545 119.450 119.914 0.134 0.000 2.914 71 V HA 0.919 5.040 4.120 0.001 0.000 0.314 71 V C -0.602 175.646 176.094 0.257 0.000 1.084 71 V CA -0.620 61.757 62.300 0.128 0.000 0.963 71 V CB 1.302 33.001 31.823 -0.207 0.000 1.025 71 V HN 0.985 nan 8.190 nan 0.000 0.432 72 S N 1.732 117.612 115.700 0.300 0.000 2.751 72 S HA 0.703 5.173 4.470 0.001 0.000 0.310 72 S C 1.207 175.920 174.600 0.189 0.000 1.128 72 S CA -0.051 58.293 58.200 0.240 0.000 0.931 72 S CB 1.501 64.874 63.200 0.289 0.000 1.177 72 S HN 1.344 nan 8.310 nan 0.000 0.530 73 G N -0.053 108.843 108.800 0.159 0.000 2.448 73 G HA2 0.108 4.069 3.960 0.001 0.000 0.219 73 G HA3 0.108 4.069 3.960 0.001 0.000 0.219 73 G C 0.832 175.913 174.900 0.301 0.000 1.127 73 G CA 0.813 46.016 45.100 0.172 0.000 0.766 73 G HN 0.820 nan 8.290 nan 0.000 0.552 74 G N -1.314 107.667 108.800 0.302 0.000 3.146 74 G HA2 0.360 4.321 3.960 0.001 0.000 0.238 74 G HA3 0.360 4.321 3.960 0.001 0.000 0.238 74 G C 0.377 175.421 174.900 0.240 0.000 1.022 74 G CA -0.230 45.023 45.100 0.255 0.000 0.880 74 G HN 0.296 nan 8.290 nan 0.000 0.533 75 K N 0.089 120.705 120.400 0.359 0.000 2.426 75 K HA 0.650 4.970 4.320 0.001 0.000 0.251 75 K C -1.820 174.986 176.600 0.343 0.000 0.941 75 K CA -0.671 55.779 56.287 0.273 0.000 0.808 75 K CB 3.403 36.075 32.500 0.288 0.000 1.265 75 K HN -0.067 nan 8.250 nan 0.000 0.432 76 V N 1.379 121.357 119.914 0.107 0.000 2.656 76 V HA 0.911 5.031 4.120 0.001 0.000 0.307 76 V C -0.606 175.356 176.094 -0.219 0.000 1.051 76 V CA 0.085 62.385 62.300 -0.001 0.000 0.893 76 V CB 1.521 33.388 31.823 0.073 0.000 0.999 76 V HN 0.981 nan 8.190 nan 0.000 0.426 77 G N 4.482 112.938 108.800 -0.575 0.000 2.427 77 G HA2 0.559 4.520 3.960 0.001 0.000 0.306 77 G HA3 0.559 4.520 3.960 0.001 0.000 0.306 77 G C -1.801 172.876 174.900 -0.371 0.000 1.280 77 G CA 0.008 44.871 45.100 -0.395 0.000 0.837 77 G HN 1.624 nan 8.290 nan 0.000 0.482 78 Y N -1.192 119.074 120.300 -0.057 0.000 2.588 78 Y HA 0.863 5.414 4.550 0.001 0.000 0.343 78 Y C -0.767 175.326 175.900 0.323 0.000 1.065 78 Y CA -1.152 57.007 58.100 0.097 0.000 1.038 78 Y CB 1.611 40.158 38.460 0.146 0.000 1.297 78 Y HN 0.587 nan 8.280 nan 0.000 0.467 79 E N 1.894 122.210 120.200 0.194 0.000 2.299 79 E HA 0.650 5.001 4.350 0.001 0.000 0.265 79 E C -2.075 174.663 176.600 0.230 0.000 0.911 79 E CA -1.253 55.184 56.400 0.063 0.000 0.789 79 E CB 3.158 32.830 29.700 -0.048 0.000 1.246 79 E HN 0.631 nan 8.360 nan 0.000 0.427 80 L N 1.614 122.941 121.223 0.172 0.000 2.516 80 L HA 0.453 4.794 4.340 0.001 0.000 0.267 80 L C -1.645 175.225 176.870 -0.001 0.000 0.957 80 L CA -0.111 54.884 54.840 0.258 0.000 0.860 80 L CB 1.531 43.948 42.059 0.596 0.000 1.265 80 L HN 0.473 nan 8.230 nan 0.000 0.403 81 R N 3.747 124.064 120.500 -0.305 0.000 2.673 81 R HA 0.643 4.984 4.340 0.001 0.000 0.281 81 R C -1.179 174.767 176.300 -0.590 0.000 0.991 81 R CA -0.930 54.865 56.100 -0.509 0.000 0.896 81 R CB 2.786 32.717 30.300 -0.616 0.000 1.201 81 R HN 0.555 nan 8.270 nan 0.000 0.457 82 R N 1.575 121.583 120.500 -0.819 0.000 2.637 82 R HA 0.303 4.644 4.340 0.001 0.000 0.291 82 R C -1.171 174.923 176.300 -0.343 0.000 0.963 82 R CA -0.626 55.094 56.100 -0.633 0.000 0.901 82 R CB 1.632 31.374 30.300 -0.929 0.000 1.160 82 R HN 0.513 nan 8.270 nan 0.000 0.457 83 Q N 2.323 122.004 119.800 -0.199 0.000 3.412 83 Q HA 0.231 4.571 4.340 0.001 0.000 0.219 83 Q C -1.349 174.612 176.000 -0.065 0.000 0.913 83 Q CA -0.168 55.565 55.803 -0.116 0.000 0.722 83 Q CB 0.897 29.576 28.738 -0.098 0.000 1.385 83 Q HN 0.657 nan 8.270 nan 0.000 0.461 84 E N 0.236 120.407 120.200 -0.048 0.000 4.039 84 E HA 0.417 4.767 4.350 0.001 0.000 0.144 84 E C 0.301 176.898 176.600 -0.006 0.000 1.036 84 E CA -0.166 56.223 56.400 -0.019 0.000 0.882 84 E CB -0.295 29.400 29.700 -0.008 0.000 1.874 84 E HN 0.343 nan 8.360 nan 0.000 0.392 85 G N 1.684 110.487 108.800 0.006 0.000 3.379 85 G HA2 0.050 4.011 3.960 0.001 0.000 0.253 85 G HA3 0.050 4.011 3.960 0.001 0.000 0.253 85 G C 0.028 174.938 174.900 0.017 0.000 1.262 85 G CA 0.398 45.505 45.100 0.012 0.000 0.959 85 G HN 0.619 nan 8.290 nan 0.000 0.524 86 N N -1.220 117.488 118.700 0.013 0.000 2.524 86 N HA -0.054 4.686 4.740 0.001 0.000 0.299 86 N C 1.181 176.720 175.510 0.048 0.000 1.414 86 N CA 0.890 53.954 53.050 0.025 0.000 0.670 86 N CB -0.705 37.792 38.487 0.017 0.000 1.018 86 N HN 1.152 nan 8.380 nan 0.000 0.488 87 G N 2.761 111.609 108.800 0.080 0.000 4.163 87 G HA2 -0.385 3.576 3.960 0.001 0.000 0.300 87 G HA3 -0.385 3.576 3.960 0.001 0.000 0.300 87 G C -0.384 174.596 174.900 0.135 0.000 1.488 87 G CA 0.362 45.528 45.100 0.109 0.000 1.052 87 G HN 1.118 nan 8.290 nan 0.000 0.687 88 D N 2.294 122.700 120.400 0.010 0.000 6.161 88 D HA 0.250 4.890 4.640 0.001 0.000 0.164 88 D C 0.319 176.644 176.300 0.042 0.000 1.183 88 D CA 1.932 55.892 54.000 -0.067 0.000 0.754 88 D CB -1.061 39.711 40.800 -0.046 0.000 1.406 88 D HN 0.807 nan 8.370 nan 0.000 0.807 89 F N -0.710 119.234 119.950 -0.011 0.000 2.576 89 F HA 0.556 5.083 4.527 0.001 0.000 0.313 89 F C -0.394 175.385 175.800 -0.034 0.000 1.078 89 F CA -1.484 56.509 58.000 -0.011 0.000 0.921 89 F CB 1.428 40.434 39.000 0.009 0.000 1.232 89 F HN -0.080 nan 8.300 nan 0.000 0.459 90 N N 1.766 120.549 118.700 0.139 0.000 2.626 90 N HA 0.492 5.232 4.740 0.001 0.000 0.249 90 N C -1.541 174.031 175.510 0.103 0.000 1.021 90 N CA -0.607 52.465 53.050 0.036 0.000 0.886 90 N CB 2.039 40.506 38.487 -0.032 0.000 1.149 90 N HN 0.444 nan 8.380 nan 0.000 0.517 91 V N 2.143 122.161 119.914 0.172 0.000 2.546 91 V HA 0.246 4.366 4.120 0.001 0.000 0.284 91 V C -0.009 176.065 176.094 -0.034 0.000 1.050 91 V CA -0.296 62.051 62.300 0.078 0.000 0.981 91 V CB 0.858 32.814 31.823 0.222 0.000 0.990 91 V HN 0.744 nan 8.190 nan 0.000 0.474 92 H N 4.197 123.053 119.070 -0.357 0.000 3.149 92 H HA 0.454 5.010 4.556 0.001 0.000 0.334 92 H C -1.525 173.477 175.328 -0.544 0.000 1.000 92 H CA -0.651 55.181 56.048 -0.359 0.000 1.415 92 H CB 1.058 30.713 29.762 -0.180 0.000 1.819 92 H HN 0.845 nan 8.280 nan 0.000 0.486 93 H N 2.687 121.469 119.070 -0.481 0.000 2.589 93 H HA 0.349 4.906 4.556 0.001 0.000 0.335 93 H C -0.679 174.460 175.328 -0.315 0.000 1.019 93 H CA -0.343 55.464 56.048 -0.402 0.000 1.213 93 H CB 1.770 31.379 29.762 -0.254 0.000 1.472 93 H HN 0.631 nan 8.280 nan 0.000 0.508 94 S N 2.440 118.016 115.700 -0.207 0.000 2.627 94 S HA 0.931 5.401 4.470 0.001 0.000 0.283 94 S C -0.944 173.617 174.600 -0.064 0.000 1.127 94 S CA -0.830 57.299 58.200 -0.118 0.000 0.863 94 S CB 2.369 65.520 63.200 -0.082 0.000 1.121 94 S HN 0.701 nan 8.310 nan 0.000 0.479 95 A N 0.860 123.653 122.820 -0.043 0.000 2.449 95 A HA 0.691 5.012 4.320 0.001 0.000 0.302 95 A C -1.390 176.176 177.584 -0.031 0.000 1.048 95 A CA -0.791 51.218 52.037 -0.047 0.000 0.708 95 A CB 1.089 20.045 19.000 -0.074 0.000 1.274 95 A HN 0.801 nan 8.150 nan 0.000 0.410 96 D N 1.814 122.198 120.400 -0.027 0.000 2.325 96 D HA 0.420 5.060 4.640 0.001 0.000 0.251 96 D C 0.132 176.389 176.300 -0.071 0.000 1.196 96 D CA 0.524 54.514 54.000 -0.017 0.000 0.866 96 D CB 1.368 42.168 40.800 -0.001 0.000 1.101 96 D HN 0.573 nan 8.370 nan 0.000 0.476 97 V N -0.296 119.546 119.914 -0.120 0.000 3.102 97 V HA 0.734 4.854 4.120 0.001 0.000 0.312 97 V C -0.063 175.900 176.094 -0.218 0.000 1.135 97 V CA -1.041 61.117 62.300 -0.238 0.000 1.022 97 V CB 1.922 33.462 31.823 -0.471 0.000 1.056 97 V HN 0.479 nan 8.190 nan 0.000 0.436 98 T N -0.196 114.235 114.554 -0.204 0.000 2.874 98 T HA 0.652 5.002 4.350 0.001 0.000 0.321 98 T C -0.584 174.058 174.700 -0.098 0.000 1.075 98 T CA -0.130 61.918 62.100 -0.087 0.000 0.966 98 T CB -0.184 68.668 68.868 -0.026 0.000 1.001 98 T HN 0.441 nan 8.240 nan 0.000 0.476 99 F N 2.286 122.266 119.950 0.050 0.000 2.444 99 F HA 0.291 4.819 4.527 0.001 0.000 0.331 99 F C 1.269 177.077 175.800 0.014 0.000 1.167 99 F CA -0.593 57.434 58.000 0.045 0.000 1.262 99 F CB 0.435 39.486 39.000 0.085 0.000 1.196 99 F HN 0.439 nan 8.300 nan 0.000 0.583 100 N N 1.347 120.167 118.700 0.200 0.000 2.479 100 N HA 0.045 4.786 4.740 0.001 0.000 0.257 100 N C 1.197 176.759 175.510 0.087 0.000 1.232 100 N CA -0.016 53.089 53.050 0.093 0.000 0.920 100 N CB 0.418 38.922 38.487 0.028 0.000 1.105 100 N HN 0.514 nan 8.380 nan 0.000 0.444 101 R N 1.005 121.538 120.500 0.055 0.000 2.096 101 R HA -0.065 4.275 4.340 0.001 0.000 0.235 101 R C 1.434 177.737 176.300 0.006 0.000 1.127 101 R CA 1.625 57.747 56.100 0.037 0.000 0.968 101 R CB -0.175 30.142 30.300 0.028 0.000 0.861 101 R HN 0.718 nan 8.270 nan 0.000 0.440 102 G N 0.046 108.840 108.800 -0.010 0.000 3.380 102 G HA2 0.142 4.103 3.960 0.001 0.000 0.188 102 G HA3 0.142 4.103 3.960 0.001 0.000 0.188 102 G C -0.450 174.399 174.900 -0.085 0.000 1.892 102 G CA -0.548 44.533 45.100 -0.032 0.000 0.912 102 G HN 0.102 nan 8.290 nan 0.000 0.609 103 I N 1.685 122.199 120.570 -0.094 0.000 2.575 103 I HA 0.257 4.427 4.170 0.001 0.000 0.285 103 I C -0.436 175.537 176.117 -0.240 0.000 1.085 103 I CA -0.445 60.755 61.300 -0.168 0.000 1.403 103 I CB 0.797 38.742 38.000 -0.092 0.000 1.409 103 I HN 0.226 nan 8.210 nan 0.000 0.557 104 N N 3.770 122.174 118.700 -0.493 0.000 2.242 104 N HA 0.475 5.216 4.740 0.001 0.000 0.292 104 N C -1.436 173.811 175.510 -0.439 0.000 1.125 104 N CA -0.604 52.156 53.050 -0.484 0.000 0.783 104 N CB 2.240 40.321 38.487 -0.677 0.000 1.558 104 N HN 0.425 nan 8.380 nan 0.000 0.472 105 T N 1.489 115.981 114.554 -0.104 0.000 2.840 105 T HA 0.554 4.904 4.350 0.001 0.000 0.287 105 T C -0.280 174.525 174.700 0.174 0.000 0.991 105 T CA -0.608 61.511 62.100 0.031 0.000 0.964 105 T CB 0.866 69.759 68.868 0.041 0.000 0.954 105 T HN 0.416 nan 8.240 nan 0.000 0.438 106 L N 0.656 122.042 121.223 0.271 0.000 2.333 106 L HA 1.100 5.440 4.340 0.001 0.000 0.263 106 L C -0.830 176.166 176.870 0.210 0.000 1.014 106 L CA -1.384 53.617 54.840 0.268 0.000 0.820 106 L CB 1.432 43.696 42.059 0.340 0.000 1.352 106 L HN 0.682 nan 8.230 nan 0.000 0.421 107 A N 2.081 125.039 122.820 0.230 0.000 2.422 107 A HA 0.778 5.098 4.320 0.001 0.000 0.302 107 A C -1.682 176.049 177.584 0.246 0.000 1.041 107 A CA -0.438 51.728 52.037 0.215 0.000 0.708 107 A CB 1.528 20.610 19.000 0.138 0.000 1.257 107 A HN 0.959 nan 8.150 nan 0.000 0.414 108 L N 1.719 123.042 121.223 0.166 0.000 2.287 108 L HA 0.625 4.965 4.340 0.001 0.000 0.287 108 L C -0.121 176.773 176.870 0.041 0.000 1.022 108 L CA -0.143 54.756 54.840 0.098 0.000 0.814 108 L CB 1.117 43.202 42.059 0.043 0.000 1.217 108 L HN 0.647 nan 8.230 nan 0.000 0.420 109 K N 6.506 126.938 120.400 0.054 0.000 2.339 109 K HA 0.554 4.874 4.320 0.001 0.000 0.264 109 K C -1.430 175.086 176.600 -0.140 0.000 0.986 109 K CA -0.478 55.802 56.287 -0.010 0.000 0.866 109 K CB 0.792 33.377 32.500 0.142 0.000 1.103 109 K HN 0.728 nan 8.250 nan 0.000 0.441 110 I N 3.565 123.958 120.570 -0.296 0.000 2.389 110 I HA 0.236 4.406 4.170 0.001 0.000 0.288 110 I C -0.550 175.406 176.117 -0.269 0.000 0.999 110 I CA -0.697 60.383 61.300 -0.367 0.000 1.129 110 I CB 1.849 39.427 38.000 -0.703 0.000 1.288 110 I HN 0.644 nan 8.210 nan 0.000 0.444 111 E N 6.716 126.819 120.200 -0.163 0.000 2.155 111 E HA 0.232 4.582 4.350 0.001 0.000 0.264 111 E C -0.578 175.973 176.600 -0.082 0.000 0.886 111 E CA -0.854 55.482 56.400 -0.107 0.000 0.752 111 E CB 1.346 31.005 29.700 -0.068 0.000 1.133 111 E HN 0.383 nan 8.360 nan 0.000 0.414 112 K N 2.802 123.163 120.400 -0.065 0.000 2.511 112 K HA 0.027 4.347 4.320 0.001 0.000 0.280 112 K C 0.818 177.400 176.600 -0.029 0.000 1.008 112 K CA 1.593 57.860 56.287 -0.035 0.000 1.050 112 K CB 0.094 32.585 32.500 -0.014 0.000 0.889 112 K HN 0.818 nan 8.250 nan 0.000 0.484 113 G N 3.366 112.152 108.800 -0.024 0.000 2.199 113 G HA2 -0.263 3.698 3.960 0.001 0.000 0.254 113 G HA3 -0.263 3.698 3.960 0.001 0.000 0.254 113 G C 0.644 175.529 174.900 -0.025 0.000 0.982 113 G CA 0.496 45.583 45.100 -0.021 0.000 0.632 113 G HN 0.622 nan 8.290 nan 0.000 0.529 114 I N -0.802 119.748 120.570 -0.033 0.000 3.570 114 I HA 0.533 4.704 4.170 0.001 0.000 0.270 114 I C 1.594 177.683 176.117 -0.046 0.000 1.162 114 I CA 0.793 62.072 61.300 -0.036 0.000 1.413 114 I CB 0.557 38.536 38.000 -0.035 0.000 1.437 114 I HN 0.924 nan 8.210 nan 0.000 0.457 115 G N 1.117 109.882 108.800 -0.058 0.000 2.247 115 G HA2 0.358 4.318 3.960 0.001 0.000 0.229 115 G HA3 0.358 4.318 3.960 0.001 0.000 0.229 115 G C -1.695 173.151 174.900 -0.089 0.000 1.345 115 G CA -0.104 44.952 45.100 -0.073 0.000 1.100 115 G HN 0.537 nan 8.290 nan 0.000 0.473 116 A N -0.336 122.424 122.820 -0.101 0.000 2.414 116 A HA 0.878 5.198 4.320 0.001 0.000 0.306 116 A C -0.569 176.967 177.584 -0.080 0.000 1.054 116 A CA -0.347 51.638 52.037 -0.086 0.000 0.724 116 A CB 1.699 20.688 19.000 -0.018 0.000 1.267 116 A HN 0.706 nan 8.150 nan 0.000 0.418 117 K N 1.443 121.812 120.400 -0.052 0.000 2.443 117 K HA 0.645 4.965 4.320 0.001 0.000 0.252 117 K C -1.486 175.056 176.600 -0.097 0.000 0.933 117 K CA -0.267 55.944 56.287 -0.127 0.000 0.792 117 K CB 2.304 34.742 32.500 -0.104 0.000 1.185 117 K HN 0.645 nan 8.250 nan 0.000 0.425 118 I N 3.451 123.873 120.570 -0.246 0.000 2.404 118 I HA 0.407 4.577 4.170 0.001 0.000 0.293 118 I C -0.864 175.067 176.117 -0.311 0.000 0.992 118 I CA -0.771 60.465 61.300 -0.106 0.000 1.149 118 I CB 0.885 38.865 38.000 -0.034 0.000 1.315 118 I HN 0.385 nan 8.210 nan 0.000 0.446 119 F N 6.530 126.484 119.950 0.007 0.000 2.495 119 F HA 0.633 5.160 4.527 0.001 0.000 0.327 119 F C -0.461 175.350 175.800 0.018 0.000 1.103 119 F CA -0.968 57.032 58.000 0.001 0.000 0.949 119 F CB 1.900 40.898 39.000 -0.003 0.000 1.142 119 F HN 0.210 nan 8.300 nan 0.000 0.457 120 L N 3.506 124.816 121.223 0.146 0.000 2.439 120 L HA 0.454 4.794 4.340 0.001 0.000 0.270 120 L C -0.411 176.499 176.870 0.066 0.000 0.972 120 L CA -0.551 54.349 54.840 0.099 0.000 0.836 120 L CB 1.356 43.414 42.059 -0.003 0.000 1.255 120 L HN 0.727 nan 8.230 nan 0.000 0.404 121 N N 4.007 122.751 118.700 0.073 0.000 2.716 121 N HA -0.181 4.560 4.740 0.001 0.000 0.250 121 N C 0.783 176.314 175.510 0.035 0.000 1.033 121 N CA 0.866 53.940 53.050 0.040 0.000 0.727 121 N CB -1.024 37.475 38.487 0.020 0.000 0.950 121 N HN 1.304 nan 8.380 nan 0.000 0.541 122 G N -1.828 107.005 108.800 0.056 0.000 2.137 122 G HA2 -0.256 3.705 3.960 0.001 0.000 0.237 122 G HA3 -0.256 3.705 3.960 0.001 0.000 0.237 122 G C -0.226 174.716 174.900 0.071 0.000 1.002 122 G CA 0.255 45.385 45.100 0.050 0.000 0.702 122 G HN 0.513 nan 8.290 nan 0.000 0.515 123 S N -0.812 114.943 115.700 0.092 0.000 2.571 123 S HA 0.589 5.059 4.470 0.001 0.000 0.284 123 S C -0.412 174.203 174.600 0.026 0.000 1.128 123 S CA -0.686 57.545 58.200 0.053 0.000 0.970 123 S CB 2.036 65.234 63.200 -0.004 0.000 1.039 123 S HN 1.124 nan 8.310 nan 0.000 0.485 124 L N 5.287 126.470 121.223 -0.066 0.000 2.385 124 L HA 0.340 4.681 4.340 0.001 0.000 0.281 124 L C 0.802 177.522 176.870 -0.250 0.000 1.106 124 L CA 0.354 54.971 54.840 -0.373 0.000 0.856 124 L CB 0.466 42.282 42.059 -0.405 0.000 1.186 124 L HN 0.603 nan 8.230 nan 0.000 0.453 125 V N 1.306 121.068 119.914 -0.253 0.000 3.565 125 V HA 0.425 4.545 4.120 0.001 0.000 0.260 125 V C 0.550 176.549 176.094 -0.159 0.000 1.231 125 V CA 0.200 62.400 62.300 -0.167 0.000 1.100 125 V CB -0.466 31.273 31.823 -0.139 0.000 0.807 125 V HN 0.736 nan 8.190 nan 0.000 0.454 126 K N 0.784 121.061 120.400 -0.205 0.000 2.615 126 K HA 0.570 4.890 4.320 0.001 0.000 0.249 126 K C -1.036 175.451 176.600 -0.188 0.000 0.977 126 K CA -0.036 56.160 56.287 -0.153 0.000 0.833 126 K CB 1.843 34.286 32.500 -0.095 0.000 1.208 126 K HN 0.219 nan 8.250 nan 0.000 0.443 127 T N 3.271 117.736 114.554 -0.148 0.000 2.758 127 T HA 0.439 4.789 4.350 0.001 0.000 0.285 127 T C -0.970 173.663 174.700 -0.111 0.000 0.981 127 T CA -0.543 61.475 62.100 -0.136 0.000 0.965 127 T CB 0.938 69.737 68.868 -0.116 0.000 0.927 127 T HN 0.246 nan 8.240 nan 0.000 0.448 128 V N 3.627 123.460 119.914 -0.134 0.000 2.384 128 V HA 0.387 4.507 4.120 0.001 0.000 0.287 128 V C 0.181 176.198 176.094 -0.128 0.000 1.020 128 V CA -0.709 61.487 62.300 -0.174 0.000 0.850 128 V CB 1.776 33.370 31.823 -0.381 0.000 0.987 128 V HN 0.893 nan 8.190 nan 0.000 0.436 129 S N 4.040 119.687 115.700 -0.088 0.000 2.410 129 S HA 0.447 4.918 4.470 0.001 0.000 0.304 129 S C -0.514 174.056 174.600 -0.050 0.000 1.095 129 S CA -0.331 57.833 58.200 -0.060 0.000 1.089 129 S CB 0.319 63.495 63.200 -0.040 0.000 0.968 129 S HN 0.824 nan 8.310 nan 0.000 0.480 130 D N 3.744 124.115 120.400 -0.049 0.000 2.365 130 D HA 0.296 4.937 4.640 0.001 0.000 0.235 130 D C -2.346 173.937 176.300 -0.027 0.000 1.368 130 D CA -1.757 52.226 54.000 -0.029 0.000 1.001 130 D CB 1.822 42.609 40.800 -0.022 0.000 1.364 130 D HN 0.075 nan 8.370 nan 0.000 0.577 131 P HA -0.020 nan 4.420 nan 0.000 0.219 131 P C 0.270 177.558 177.300 -0.020 0.000 1.146 131 P CA 0.806 63.894 63.100 -0.020 0.000 0.808 131 P CB 0.287 31.977 31.700 -0.016 0.000 0.779 132 N N -0.250 118.438 118.700 -0.021 0.000 2.546 132 N HA 0.120 4.861 4.740 0.001 0.000 0.286 132 N C 0.074 175.565 175.510 -0.031 0.000 1.259 132 N CA -0.414 52.620 53.050 -0.027 0.000 0.939 132 N CB 0.033 38.499 38.487 -0.034 0.000 1.243 132 N HN 0.188 nan 8.380 nan 0.000 0.511 133 I N 1.078 121.638 120.570 -0.016 0.000 2.618 133 I HA -0.043 4.127 4.170 0.001 0.000 0.284 133 I C 0.168 176.297 176.117 0.021 0.000 1.146 133 I CA 0.074 61.379 61.300 0.008 0.000 1.425 133 I CB 0.442 38.444 38.000 0.003 0.000 1.383 133 I HN -0.103 nan 8.210 nan 0.000 0.562 134 K N 6.211 126.636 120.400 0.042 0.000 2.098 134 K HA 0.491 4.812 4.320 0.001 0.000 0.258 134 K C -0.751 176.013 176.600 0.273 0.000 0.973 134 K CA -0.168 56.171 56.287 0.086 0.000 0.898 134 K CB 1.094 33.559 32.500 -0.059 0.000 1.057 134 K HN 0.455 nan 8.250 nan 0.000 0.447 135 F N 0.262 120.236 119.950 0.041 0.000 3.430 135 F HA 0.350 4.877 4.527 0.001 0.000 0.299 135 F C 0.573 176.387 175.800 0.023 0.000 1.472 135 F CA -0.787 57.209 58.000 -0.007 0.000 1.004 135 F CB -0.160 38.791 39.000 -0.082 0.000 1.708 135 F HN 0.285 nan 8.300 nan 0.000 0.435 136 L N 1.198 122.081 121.223 -0.566 0.000 2.131 136 L HA -0.104 4.236 4.340 0.001 0.000 0.206 136 L C 2.143 178.938 176.870 -0.125 0.000 1.087 136 L CA 1.250 55.806 54.840 -0.473 0.000 0.767 136 L CB -0.685 40.948 42.059 -0.711 0.000 0.917 136 L HN 0.620 nan 8.230 nan 0.000 0.441 137 N N 1.490 120.166 118.700 -0.040 0.000 2.184 137 N HA -0.242 4.499 4.740 0.001 0.000 0.190 137 N C 1.669 177.216 175.510 0.062 0.000 1.011 137 N CA 1.688 54.755 53.050 0.028 0.000 0.867 137 N CB 0.156 38.677 38.487 0.056 0.000 0.993 137 N HN 0.351 nan 8.380 nan 0.000 0.433 138 A N 0.865 123.748 122.820 0.105 0.000 2.066 138 A HA 0.122 4.442 4.320 0.001 0.000 0.218 138 A C 1.448 179.141 177.584 0.182 0.000 1.157 138 A CA 0.607 52.754 52.037 0.183 0.000 0.670 138 A CB -0.310 18.866 19.000 0.294 0.000 0.804 138 A HN 0.549 nan 8.150 nan 0.000 0.453 139 I N -4.053 116.583 120.570 0.109 0.000 2.785 139 I HA 0.537 4.707 4.170 0.001 0.000 0.302 139 I C -0.633 175.505 176.117 0.034 0.000 1.069 139 I CA -1.157 60.176 61.300 0.056 0.000 1.045 139 I CB 1.688 39.702 38.000 0.023 0.000 1.236 139 I HN -0.025 nan 8.210 nan 0.000 0.429 140 N N 3.743 122.458 118.700 0.024 0.000 2.530 140 N HA 0.585 5.325 4.740 0.001 0.000 0.273 140 N C -1.434 174.097 175.510 0.035 0.000 1.173 140 N CA -0.147 52.918 53.050 0.025 0.000 0.967 140 N CB 0.750 39.250 38.487 0.021 0.000 1.109 140 N HN 0.587 nan 8.380 nan 0.000 0.453 141 L N 2.325 123.571 121.223 0.037 0.000 2.436 141 L HA 0.424 4.764 4.340 0.001 0.000 0.268 141 L C -0.239 176.656 176.870 0.042 0.000 0.974 141 L CA -0.726 54.145 54.840 0.052 0.000 0.826 141 L CB 1.917 44.011 42.059 0.058 0.000 1.291 141 L HN 0.711 nan 8.230 nan 0.000 0.406 142 N N -0.870 117.859 118.700 0.049 0.000 2.067 142 N HA 0.107 4.847 4.740 0.001 0.000 0.227 142 N C -0.318 175.210 175.510 0.031 0.000 1.348 142 N CA -0.265 52.806 53.050 0.035 0.000 0.879 142 N CB 1.202 39.709 38.487 0.035 0.000 1.109 142 N HN 0.318 nan 8.380 nan 0.000 0.501 143 S N -1.000 114.730 115.700 0.050 0.000 2.547 143 S HA 0.805 5.276 4.470 0.001 0.000 0.281 143 S C -1.057 173.550 174.600 0.011 0.000 1.118 143 S CA -0.532 57.686 58.200 0.030 0.000 0.947 143 S CB 1.336 64.632 63.200 0.159 0.000 1.053 143 S HN 0.449 nan 8.310 nan 0.000 0.482 144 G N 2.760 111.445 108.800 -0.191 0.000 2.739 144 G HA2 0.693 4.653 3.960 0.001 0.000 0.291 144 G HA3 0.693 4.653 3.960 0.001 0.000 0.291 144 G C -1.726 172.910 174.900 -0.440 0.000 1.478 144 G CA -0.347 44.668 45.100 -0.142 0.000 1.062 144 G HN 0.458 nan 8.290 nan 0.000 0.532 145 F N 1.035 120.986 119.950 0.002 0.000 2.576 145 F HA 0.568 5.096 4.527 0.001 0.000 0.313 145 F C 0.246 175.995 175.800 -0.084 0.000 1.078 145 F CA -0.866 57.111 58.000 -0.038 0.000 0.921 145 F CB 2.454 41.441 39.000 -0.021 0.000 1.232 145 F HN 0.224 nan 8.300 nan 0.000 0.459 146 I N 1.927 122.540 120.570 0.072 0.000 2.331 146 I HA 0.485 4.655 4.170 0.001 0.000 0.292 146 I C 0.820 176.960 176.117 0.039 0.000 0.998 146 I CA 0.110 61.389 61.300 -0.036 0.000 1.267 146 I CB 1.077 38.986 38.000 -0.152 0.000 1.386 146 I HN 0.886 nan 8.210 nan 0.000 0.476 147 G N 5.147 113.931 108.800 -0.027 0.000 2.232 147 G HA2 -0.208 3.752 3.960 0.001 0.000 0.226 147 G HA3 -0.208 3.752 3.960 0.001 0.000 0.226 147 G C 0.024 174.982 174.900 0.097 0.000 0.996 147 G CA 0.235 45.384 45.100 0.081 0.000 0.626 147 G HN 0.751 nan 8.290 nan 0.000 0.509 148 K N -1.179 119.251 120.400 0.050 0.000 2.617 148 K HA 0.660 4.981 4.320 0.001 0.000 0.293 148 K C -1.506 175.119 176.600 0.041 0.000 1.034 148 K CA -0.588 55.706 56.287 0.011 0.000 0.884 148 K CB 0.825 33.252 32.500 -0.122 0.000 1.541 148 K HN 0.127 nan 8.250 nan 0.000 0.409 149 T N 1.232 115.793 114.554 0.011 0.000 2.809 149 T HA 0.133 4.483 4.350 0.001 0.000 0.296 149 T C -1.193 173.467 174.700 -0.066 0.000 1.015 149 T CA -0.461 61.643 62.100 0.006 0.000 0.954 149 T CB 0.931 69.752 68.868 -0.079 0.000 0.950 149 T HN 0.554 nan 8.240 nan 0.000 0.450 150 D N 2.835 123.262 120.400 0.044 0.000 2.458 150 D HA 0.144 4.784 4.640 0.001 0.000 0.243 150 D C 0.447 176.748 176.300 0.002 0.000 1.146 150 D CA 0.410 54.419 54.000 0.015 0.000 0.877 150 D CB 0.634 41.587 40.800 0.255 0.000 1.176 150 D HN 0.469 nan 8.370 nan 0.000 0.461 151 R N 1.418 121.902 120.500 -0.027 0.000 3.080 151 R HA 0.781 5.122 4.340 0.001 0.000 0.248 151 R C -0.807 175.536 176.300 0.073 0.000 1.324 151 R CA -1.150 54.950 56.100 -0.000 0.000 1.036 151 R CB 0.726 30.992 30.300 -0.057 0.000 1.360 151 R HN 0.386 nan 8.270 nan 0.000 0.479 152 A N 1.077 124.002 122.820 0.176 0.000 2.306 152 A HA 0.281 4.601 4.320 0.001 0.000 0.314 152 A C 0.648 178.339 177.584 0.178 0.000 1.164 152 A CA -0.060 52.100 52.037 0.205 0.000 0.822 152 A CB 0.016 19.175 19.000 0.266 0.000 1.130 152 A HN 1.013 nan 8.150 nan 0.000 0.496 153 N N 1.205 119.931 118.700 0.044 0.000 2.906 153 N HA -0.359 4.381 4.740 0.001 0.000 0.167 153 N C 0.838 176.273 175.510 -0.126 0.000 0.187 153 N CA 2.091 55.108 53.050 -0.054 0.000 2.060 153 N CB -1.092 37.346 38.487 -0.082 0.000 1.161 153 N HN 1.485 nan 8.380 nan 0.000 0.425 154 G N -0.428 108.211 108.800 -0.268 0.000 5.302 154 G HA2 0.478 4.438 3.960 0.001 0.000 0.223 154 G HA3 0.478 4.438 3.960 0.001 0.000 0.223 154 G C -0.839 173.836 174.900 -0.374 0.000 0.832 154 G CA -0.505 44.418 45.100 -0.295 0.000 0.714 154 G HN 0.419 nan 8.290 nan 0.000 0.444 155 Y N 0.123 120.345 120.300 -0.130 0.000 2.403 155 Y HA 0.445 4.996 4.550 0.001 0.000 0.323 155 Y C 0.663 176.397 175.900 -0.277 0.000 1.226 155 Y CA -1.391 56.607 58.100 -0.170 0.000 1.235 155 Y CB 0.793 39.167 38.460 -0.143 0.000 1.248 155 Y HN 0.051 nan 8.280 nan 0.000 0.489 156 N N 2.023 120.603 118.700 -0.200 0.000 2.414 156 N HA -0.083 4.657 4.740 0.001 0.000 0.268 156 N C 0.025 175.038 175.510 -0.827 0.000 1.286 156 N CA 0.488 53.257 53.050 -0.469 0.000 0.896 156 N CB 0.280 38.459 38.487 -0.513 0.000 1.093 156 N HN 0.702 nan 8.380 nan 0.000 0.480 157 E N 3.397 123.259 120.200 -0.564 0.000 2.437 157 E HA -0.037 4.314 4.350 0.001 0.000 0.189 157 E C -0.550 175.857 176.600 -0.322 0.000 1.054 157 E CA -0.271 55.853 56.400 -0.460 0.000 0.874 157 E CB -0.188 29.354 29.700 -0.263 0.000 1.011 157 E HN 0.641 nan 8.360 nan 0.000 0.474 158 Y N -0.444 119.773 120.300 -0.138 0.000 3.001 158 Y HA -0.251 4.299 4.550 0.001 0.000 0.199 158 Y C 0.154 176.023 175.900 -0.051 0.000 1.320 158 Y CA -0.035 58.001 58.100 -0.106 0.000 0.974 158 Y CB -2.379 35.999 38.460 -0.138 0.000 1.291 158 Y HN 0.223 nan 8.280 nan 0.000 0.465 159 L N 1.410 122.642 121.223 0.015 0.000 2.477 159 L HA 0.097 4.438 4.340 0.001 0.000 0.272 159 L C 0.506 177.427 176.870 0.085 0.000 1.157 159 L CA 0.128 54.978 54.840 0.018 0.000 0.889 159 L CB 0.167 42.195 42.059 -0.051 0.000 1.158 159 L HN 0.398 nan 8.230 nan 0.000 0.473 160 F N 4.960 124.890 119.950 -0.034 0.000 2.404 160 F HA 0.544 5.071 4.527 0.001 0.000 0.339 160 F C -0.031 175.755 175.800 -0.024 0.000 1.105 160 F CA -0.527 57.456 58.000 -0.029 0.000 1.087 160 F CB 0.789 39.767 39.000 -0.038 0.000 1.143 160 F HN 0.343 nan 8.300 nan 0.000 0.491 161 R N 3.864 123.823 120.500 -0.902 0.000 2.575 161 R HA 0.752 5.092 4.340 0.001 0.000 0.293 161 R C -0.370 175.262 176.300 -1.113 0.000 0.983 161 R CA -0.467 55.171 56.100 -0.769 0.000 0.887 161 R CB 1.850 31.939 30.300 -0.352 0.000 1.184 161 R HN 1.038 nan 8.270 nan 0.000 0.445 162 G N 1.639 110.032 108.800 -0.677 0.000 2.347 162 G HA2 -0.066 3.894 3.960 0.001 0.000 0.224 162 G HA3 -0.066 3.894 3.960 0.001 0.000 0.224 162 G C -1.734 173.205 174.900 0.065 0.000 1.318 162 G CA -0.876 44.040 45.100 -0.308 0.000 1.016 162 G HN 0.462 nan 8.290 nan 0.000 0.469 163 N N 0.337 119.197 118.700 0.266 0.000 2.238 163 N HA 0.570 5.311 4.740 0.001 0.000 0.302 163 N C -0.915 174.797 175.510 0.336 0.000 1.072 163 N CA -0.560 52.652 53.050 0.270 0.000 0.792 163 N CB 2.001 40.577 38.487 0.149 0.000 1.425 163 N HN 0.405 nan 8.380 nan 0.000 0.478 164 I N 2.240 122.951 120.570 0.235 0.000 2.337 164 I HA 0.154 4.325 4.170 0.001 0.000 0.285 164 I C 0.523 176.714 176.117 0.122 0.000 1.041 164 I CA -0.333 61.050 61.300 0.139 0.000 1.199 164 I CB 0.718 38.752 38.000 0.055 0.000 1.370 164 I HN 0.395 nan 8.210 nan 0.000 0.470 165 D N 5.670 126.126 120.400 0.094 0.000 2.084 165 D HA -0.097 4.543 4.640 0.001 0.000 0.194 165 D C 0.227 176.668 176.300 0.235 0.000 0.990 165 D CA 2.123 56.202 54.000 0.131 0.000 0.826 165 D CB 0.091 40.956 40.800 0.108 0.000 0.971 165 D HN 0.542 nan 8.370 nan 0.000 0.453 166 F N -1.945 118.082 119.950 0.128 0.000 2.686 166 F HA 0.588 5.116 4.527 0.001 0.000 0.311 166 F C -1.555 174.333 175.800 0.147 0.000 1.128 166 F CA -1.550 56.527 58.000 0.128 0.000 0.946 166 F CB 1.479 40.542 39.000 0.105 0.000 1.336 166 F HN -0.247 nan 8.300 nan 0.000 0.457 167 M N 3.167 123.036 119.600 0.449 0.000 2.206 167 M HA 0.473 4.954 4.480 0.001 0.000 0.272 167 M C -2.441 174.092 176.300 0.388 0.000 1.012 167 M CA -0.212 55.308 55.300 0.367 0.000 0.986 167 M CB 1.582 34.332 32.600 0.251 0.000 1.740 167 M HN 0.857 nan 8.290 nan 0.000 0.472 168 N N 5.511 124.450 118.700 0.398 0.000 2.408 168 N HA 0.611 5.351 4.740 0.001 0.000 0.280 168 N C -1.371 174.140 175.510 0.001 0.000 1.002 168 N CA -0.571 52.533 53.050 0.092 0.000 0.907 168 N CB 2.033 40.562 38.487 0.070 0.000 1.161 168 N HN 0.536 nan 8.380 nan 0.000 0.488 169 I N 2.593 123.056 120.570 -0.179 0.000 2.404 169 I HA 0.358 4.528 4.170 0.001 0.000 0.293 169 I C -0.944 175.026 176.117 -0.245 0.000 0.992 169 I CA -0.759 60.497 61.300 -0.074 0.000 1.149 169 I CB 0.802 38.794 38.000 -0.014 0.000 1.315 169 I HN 0.408 nan 8.210 nan 0.000 0.446 170 Y N 2.603 122.957 120.300 0.090 0.000 2.485 170 Y HA 0.226 4.776 4.550 0.001 0.000 0.345 170 Y C 0.625 176.574 175.900 0.082 0.000 0.998 170 Y CA -0.977 57.161 58.100 0.063 0.000 1.059 170 Y CB 1.266 39.735 38.460 0.015 0.000 1.234 170 Y HN 0.605 nan 8.280 nan 0.000 0.461 171 D N -1.000 119.531 120.400 0.219 0.000 2.340 171 D HA 0.079 4.720 4.640 0.001 0.000 0.220 171 D C -0.115 176.250 176.300 0.108 0.000 1.039 171 D CA 0.187 54.286 54.000 0.164 0.000 0.866 171 D CB 0.212 41.087 40.800 0.126 0.000 0.913 171 D HN 0.111 nan 8.370 nan 0.000 0.523 172 K N 0.345 120.807 120.400 0.104 0.000 2.156 172 K HA 0.403 4.723 4.320 0.001 0.000 0.250 172 K C -1.816 174.765 176.600 -0.032 0.000 0.955 172 K CA -2.530 53.771 56.287 0.024 0.000 0.855 172 K CB 1.809 34.312 32.500 0.004 0.000 1.101 172 K HN -0.325 nan 8.250 nan 0.000 0.434 173 P HA -0.233 nan 4.420 nan 0.000 0.214 173 P C -0.333 176.907 177.300 -0.100 0.000 1.172 173 P CA 0.882 63.936 63.100 -0.077 0.000 0.925 173 P CB -0.026 31.638 31.700 -0.059 0.000 0.793 174 V N -0.588 119.254 119.914 -0.121 0.000 3.972 174 V HA -0.171 3.949 4.120 0.001 0.000 0.401 174 V C -0.232 175.768 176.094 -0.157 0.000 1.430 174 V CA 1.361 63.558 62.300 -0.172 0.000 1.803 174 V CB -1.210 30.422 31.823 -0.319 0.000 1.686 174 V HN 0.626 nan 8.190 nan 0.000 0.457 175 S N 3.685 119.312 115.700 -0.122 0.000 2.661 175 S HA 0.131 4.601 4.470 0.001 0.000 0.325 175 S C 0.049 174.595 174.600 -0.090 0.000 0.591 175 S CA 0.179 58.332 58.200 -0.079 0.000 0.651 175 S CB -0.001 63.149 63.200 -0.083 0.000 0.965 175 S HN 1.040 nan 8.310 nan 0.000 0.586 176 D N 3.361 123.734 120.400 -0.045 0.000 2.133 176 D HA -0.162 4.478 4.640 0.001 0.000 0.192 176 D C 1.918 178.164 176.300 -0.091 0.000 1.001 176 D CA 1.687 55.663 54.000 -0.040 0.000 0.844 176 D CB -0.257 40.627 40.800 0.140 0.000 0.944 176 D HN 0.706 nan 8.370 nan 0.000 0.447 177 N N -0.591 118.092 118.700 -0.028 0.000 2.069 177 N HA -0.232 4.508 4.740 0.001 0.000 0.191 177 N C 1.981 177.466 175.510 -0.043 0.000 1.031 177 N CA 1.027 54.066 53.050 -0.019 0.000 0.852 177 N CB -0.208 38.282 38.487 0.006 0.000 1.018 177 N HN 0.244 nan 8.380 nan 0.000 0.423 178 Y N 1.664 121.876 120.300 -0.148 0.000 2.133 178 Y HA -0.070 4.480 4.550 0.001 0.000 0.287 178 Y C 2.399 178.173 175.900 -0.210 0.000 1.134 178 Y CA 1.365 59.369 58.100 -0.161 0.000 1.133 178 Y CB -0.536 37.817 38.460 -0.179 0.000 0.987 178 Y HN 0.025 nan 8.280 nan 0.000 0.502 179 L N -0.431 120.548 121.223 -0.405 0.000 2.083 179 L HA -0.244 4.097 4.340 0.001 0.000 0.209 179 L C 2.411 178.961 176.870 -0.534 0.000 1.083 179 L CA 1.268 55.724 54.840 -0.640 0.000 0.752 179 L CB -0.649 40.747 42.059 -1.105 0.000 0.899 179 L HN 0.311 nan 8.230 nan 0.000 0.433 180 L N -0.853 120.148 121.223 -0.371 0.000 2.093 180 L HA -0.170 4.170 4.340 0.001 0.000 0.208 180 L C 2.804 179.598 176.870 -0.127 0.000 1.085 180 L CA 1.136 55.911 54.840 -0.109 0.000 0.755 180 L CB -0.398 41.668 42.059 0.012 0.000 0.904 180 L HN 0.164 nan 8.230 nan 0.000 0.435 181 R N -0.130 120.248 120.500 -0.205 0.000 2.057 181 R HA -0.156 4.184 4.340 0.001 0.000 0.229 181 R C 2.347 178.509 176.300 -0.229 0.000 1.136 181 R CA 1.186 57.174 56.100 -0.187 0.000 0.952 181 R CB -0.161 30.033 30.300 -0.178 0.000 0.848 181 R HN 0.013 nan 8.270 nan 0.000 0.430 182 K N 0.444 120.585 120.400 -0.432 0.000 2.057 182 K HA -0.119 4.202 4.320 0.001 0.000 0.207 182 K C 2.012 178.547 176.600 -0.108 0.000 1.049 182 K CA 2.263 58.344 56.287 -0.343 0.000 0.931 182 K CB -0.488 31.640 32.500 -0.621 0.000 0.714 182 K HN 0.315 nan 8.250 nan 0.000 0.440 183 T N -2.990 111.502 114.554 -0.102 0.000 2.867 183 T HA -0.016 4.334 4.350 0.001 0.000 0.268 183 T C 2.019 176.722 174.700 0.004 0.000 1.057 183 T CA 1.036 63.138 62.100 0.003 0.000 1.136 183 T CB -0.764 68.134 68.868 0.049 0.000 0.874 183 T HN 0.227 nan 8.240 nan 0.000 0.466 184 G N 1.087 109.872 108.800 -0.025 0.000 2.625 184 G HA2 -0.062 3.898 3.960 0.001 0.000 0.214 184 G HA3 -0.062 3.898 3.960 0.001 0.000 0.214 184 G C 1.321 176.216 174.900 -0.008 0.000 1.132 184 G CA 0.284 45.376 45.100 -0.012 0.000 0.782 184 G HN 0.653 nan 8.290 nan 0.000 0.538 185 E N 0.030 120.227 120.200 -0.006 0.000 2.347 185 E HA -0.057 4.293 4.350 0.001 0.000 0.196 185 E C 1.675 178.284 176.600 0.015 0.000 1.008 185 E CA 1.182 57.586 56.400 0.008 0.000 0.852 185 E CB 0.065 29.779 29.700 0.023 0.000 0.783 185 E HN 0.515 nan 8.360 nan 0.000 0.505 186 T N -2.180 112.382 114.554 0.012 0.000 3.293 186 T HA 0.346 4.697 4.350 0.001 0.000 0.276 186 T C 0.423 175.124 174.700 0.001 0.000 1.003 186 T CA -0.302 61.799 62.100 0.003 0.000 0.916 186 T CB 0.264 69.124 68.868 -0.013 0.000 1.134 186 T HN 0.005 nan 8.240 nan 0.000 0.530 187 K N 0.000 120.402 120.400 0.004 0.000 2.780 187 K HA 0.000 4.320 4.320 0.001 0.000 0.191 187 K CA 0.000 56.290 56.287 0.004 0.000 0.838 187 K CB 0.000 32.502 32.500 0.003 0.000 1.064 187 K HN 0.000 nan 8.250 nan 0.000 0.543