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 2zua_1_B DATA FIRST_RESID 3 DATA SEQUENCE EHERTFVMVK PDGVQRGLIG DIVSRFEDRG LKMVGGKFMQ IDQELAEEHY DATA SEQUENCE GEHEDKPFFD GLVDFITSGP VFAMVWEGQD ATRQVRTMMG ETDPAESAPG DATA SEQUENCE TIRGDYGLDL GRNVIHGSDH EDEGANEREI ELFFDEDELV DWDQIDSSWL DATA SEQUENCE YE 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.334 176.600 -0.443 0.000 1.382 3 E CA 0.000 56.162 56.400 -0.397 0.000 0.976 3 E CB 0.000 29.367 29.700 -0.555 0.000 0.812 4 H N 1.162 120.132 119.070 -0.167 0.000 2.520 4 H HA 0.179 4.734 4.556 -0.001 0.000 0.284 4 H C 0.149 175.430 175.328 -0.078 0.000 1.037 4 H CA -0.009 55.967 56.048 -0.120 0.000 1.168 4 H CB 0.445 30.146 29.762 -0.101 0.000 1.497 4 H HN 0.199 nan 8.280 nan 0.000 0.547 5 E N 2.286 122.486 120.200 -0.001 0.000 2.529 5 E HA -0.048 4.302 4.350 -0.001 0.000 0.259 5 E C -0.159 176.448 176.600 0.011 0.000 0.966 5 E CA 0.125 56.529 56.400 0.006 0.000 0.937 5 E CB 0.573 30.269 29.700 -0.007 0.000 0.923 5 E HN 0.354 nan 8.360 nan 0.000 0.468 6 R N 2.626 123.140 120.500 0.023 0.000 2.787 6 R HA 0.505 4.845 4.340 -0.001 0.000 0.271 6 R C -0.413 175.913 176.300 0.043 0.000 0.993 6 R CA -0.855 55.259 56.100 0.024 0.000 0.993 6 R CB 2.028 32.333 30.300 0.008 0.000 1.155 6 R HN 0.462 nan 8.270 nan 0.000 0.486 7 T N 0.653 115.236 114.554 0.049 0.000 2.900 7 T HA 0.412 4.761 4.350 -0.001 0.000 0.303 7 T C -1.720 173.040 174.700 0.100 0.000 1.142 7 T CA -0.624 61.520 62.100 0.074 0.000 1.007 7 T CB 1.051 69.937 68.868 0.029 0.000 1.156 7 T HN 0.381 nan 8.240 nan 0.000 0.490 8 F N 5.110 125.063 119.950 0.004 0.000 2.404 8 F HA 0.709 5.235 4.527 -0.001 0.000 0.345 8 F C -0.939 174.853 175.800 -0.014 0.000 1.110 8 F CA -0.315 57.684 58.000 -0.002 0.000 1.130 8 F CB 0.708 39.734 39.000 0.044 0.000 1.129 8 F HN 0.328 nan 8.300 nan 0.000 0.500 9 V N 7.495 126.914 119.914 -0.824 0.000 2.789 9 V HA 0.574 4.694 4.120 -0.001 0.000 0.311 9 V C -0.440 175.154 176.094 -0.833 0.000 1.073 9 V CA -0.904 61.010 62.300 -0.643 0.000 0.921 9 V CB 1.752 33.391 31.823 -0.307 0.000 1.009 9 V HN 0.877 nan 8.190 nan 0.000 0.426 10 M N 2.548 121.845 119.600 -0.504 0.000 2.421 10 M HA 0.800 5.279 4.480 -0.001 0.000 0.287 10 M C -1.551 174.762 176.300 0.022 0.000 1.183 10 M CA -0.734 54.403 55.300 -0.273 0.000 0.916 10 M CB 2.254 34.636 32.600 -0.363 0.000 1.701 10 M HN 0.194 nan 8.290 nan 0.000 0.470 11 V N 3.409 123.410 119.914 0.144 0.000 2.387 11 V HA 0.250 4.369 4.120 -0.001 0.000 0.260 11 V C 0.440 176.616 176.094 0.136 0.000 1.054 11 V CA -0.432 61.980 62.300 0.187 0.000 0.967 11 V CB -0.073 31.905 31.823 0.259 0.000 1.036 11 V HN 0.844 nan 8.190 nan 0.000 0.481 12 K N 5.901 126.381 120.400 0.133 0.000 2.234 12 K HA 0.102 4.422 4.320 -0.001 0.000 0.251 12 K C -1.504 175.128 176.600 0.053 0.000 1.011 12 K CA -1.004 55.332 56.287 0.082 0.000 0.889 12 K CB 0.126 32.739 32.500 0.190 0.000 1.011 12 K HN 0.288 nan 8.250 nan 0.000 0.505 13 P HA -0.177 nan 4.420 nan 0.000 0.222 13 P C 0.413 177.793 177.300 0.133 0.000 1.147 13 P CA 1.210 64.291 63.100 -0.032 0.000 0.790 13 P CB 0.067 31.652 31.700 -0.192 0.000 0.780 14 D N -0.725 119.848 120.400 0.288 0.000 2.123 14 D HA -0.080 4.559 4.640 -0.001 0.000 0.200 14 D C 2.191 178.588 176.300 0.160 0.000 0.976 14 D CA 1.616 55.781 54.000 0.274 0.000 0.831 14 D CB -1.555 39.438 40.800 0.321 0.000 0.974 14 D HN 0.120 nan 8.370 nan 0.000 0.469 15 G N 0.767 109.659 108.800 0.154 0.000 2.422 15 G HA2 -0.165 3.795 3.960 -0.001 0.000 0.218 15 G HA3 -0.165 3.795 3.960 -0.001 0.000 0.218 15 G C 1.896 176.839 174.900 0.071 0.000 1.146 15 G CA 0.996 46.150 45.100 0.091 0.000 0.769 15 G HN 0.287 nan 8.290 nan 0.000 0.547 16 V N 0.299 120.276 119.914 0.104 0.000 2.343 16 V HA -0.179 3.940 4.120 -0.001 0.000 0.247 16 V C 2.982 179.135 176.094 0.099 0.000 1.051 16 V CA 1.791 64.165 62.300 0.123 0.000 1.036 16 V CB -0.285 31.632 31.823 0.156 0.000 0.654 16 V HN 0.319 nan 8.190 nan 0.000 0.451 17 Q N -0.035 119.820 119.800 0.092 0.000 2.119 17 Q HA -0.132 4.208 4.340 -0.001 0.000 0.201 17 Q C 2.280 178.306 176.000 0.044 0.000 0.972 17 Q CA 1.336 57.184 55.803 0.075 0.000 0.847 17 Q CB -0.214 28.575 28.738 0.085 0.000 0.903 17 Q HN 0.598 nan 8.270 nan 0.000 0.433 18 R N -0.622 119.897 120.500 0.032 0.000 2.313 18 R HA 0.099 4.438 4.340 -0.001 0.000 0.199 18 R C 0.748 177.026 176.300 -0.037 0.000 0.958 18 R CA 0.530 56.631 56.100 0.001 0.000 1.047 18 R CB 0.255 30.557 30.300 0.002 0.000 0.955 18 R HN 0.300 nan 8.270 nan 0.000 0.481 19 G N 1.181 109.959 108.800 -0.037 0.000 2.248 19 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.252 19 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.252 19 G C 0.211 175.041 174.900 -0.115 0.000 1.085 19 G CA -0.365 44.698 45.100 -0.063 0.000 0.845 19 G HN 0.297 nan 8.290 nan 0.000 0.494 20 L N -0.788 120.358 121.223 -0.128 0.000 2.808 20 L HA 0.375 4.714 4.340 -0.001 0.000 0.246 20 L C 2.446 179.239 176.870 -0.129 0.000 1.153 20 L CA -0.328 54.384 54.840 -0.214 0.000 0.956 20 L CB -0.033 41.833 42.059 -0.323 0.000 1.270 20 L HN 0.340 nan 8.230 nan 0.000 0.528 21 I N 0.651 121.173 120.570 -0.081 0.000 2.179 21 I HA -0.164 4.006 4.170 -0.001 0.000 0.242 21 I C 2.654 178.739 176.117 -0.054 0.000 1.088 21 I CA 1.741 63.002 61.300 -0.066 0.000 1.357 21 I CB -0.596 37.284 38.000 -0.199 0.000 1.051 21 I HN 0.296 nan 8.210 nan 0.000 0.409 22 G N 0.596 109.347 108.800 -0.082 0.000 2.446 22 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.217 22 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.217 22 G C 1.309 176.192 174.900 -0.028 0.000 1.168 22 G CA 1.114 46.187 45.100 -0.045 0.000 0.771 22 G HN 0.320 nan 8.290 nan 0.000 0.551 23 D N 0.532 120.891 120.400 -0.069 0.000 2.144 23 D HA -0.076 4.564 4.640 -0.001 0.000 0.199 23 D C 2.519 178.781 176.300 -0.064 0.000 0.984 23 D CA 0.659 54.622 54.000 -0.062 0.000 0.834 23 D CB -0.027 40.691 40.800 -0.137 0.000 0.955 23 D HN 0.385 nan 8.370 nan 0.000 0.465 24 I N 0.542 121.066 120.570 -0.076 0.000 2.286 24 I HA -0.186 3.983 4.170 -0.001 0.000 0.245 24 I C 2.485 178.509 176.117 -0.156 0.000 1.104 24 I CA 0.429 61.645 61.300 -0.139 0.000 1.397 24 I CB 0.001 37.999 38.000 -0.004 0.000 1.072 24 I HN -0.155 nan 8.210 nan 0.000 0.417 25 V N 0.017 120.001 119.914 0.117 0.000 2.343 25 V HA -0.273 3.846 4.120 -0.001 0.000 0.247 25 V C 2.542 178.726 176.094 0.151 0.000 1.051 25 V CA 1.993 64.488 62.300 0.325 0.000 1.036 25 V CB -0.559 31.520 31.823 0.427 0.000 0.654 25 V HN 0.360 nan 8.190 nan 0.000 0.451 26 S N -0.368 115.364 115.700 0.052 0.000 2.359 26 S HA -0.270 4.199 4.470 -0.001 0.000 0.223 26 S C 2.116 176.674 174.600 -0.071 0.000 1.039 26 S CA 1.950 60.160 58.200 0.017 0.000 1.042 26 S CB -0.337 62.864 63.200 0.002 0.000 0.915 26 S HN 0.538 nan 8.310 nan 0.000 0.439 27 R N -0.064 120.313 120.500 -0.205 0.000 2.091 27 R HA -0.080 4.259 4.340 -0.001 0.000 0.238 27 R C 2.064 178.164 176.300 -0.334 0.000 1.136 27 R CA 1.802 57.716 56.100 -0.309 0.000 0.959 27 R CB -0.503 29.528 30.300 -0.448 0.000 0.856 27 R HN 0.435 nan 8.270 nan 0.000 0.437 28 F N 0.988 120.744 119.950 -0.323 0.000 2.113 28 F HA -0.176 4.350 4.527 -0.001 0.000 0.297 28 F C 2.630 178.225 175.800 -0.342 0.000 1.103 28 F CA 1.224 58.862 58.000 -0.604 0.000 1.248 28 F CB -0.222 37.844 39.000 -1.557 0.000 0.999 28 F HN 0.155 nan 8.300 nan 0.000 0.475 29 E N 0.323 120.562 120.200 0.064 0.000 2.072 29 E HA -0.217 4.132 4.350 -0.001 0.000 0.191 29 E C 1.337 178.006 176.600 0.116 0.000 0.985 29 E CA 1.565 58.105 56.400 0.233 0.000 0.801 29 E CB -0.597 29.307 29.700 0.340 0.000 0.750 29 E HN 0.253 nan 8.360 nan 0.000 0.452 30 D N 0.948 121.377 120.400 0.048 0.000 2.172 30 D HA -0.193 4.446 4.640 -0.001 0.000 0.196 30 D C 1.970 178.272 176.300 0.003 0.000 0.999 30 D CA 1.291 55.299 54.000 0.012 0.000 0.856 30 D CB -0.194 40.591 40.800 -0.024 0.000 0.934 30 D HN 0.065 nan 8.370 nan 0.000 0.453 31 R N -0.498 120.001 120.500 -0.001 0.000 2.235 31 R HA 0.047 4.387 4.340 -0.001 0.000 0.213 31 R C 1.319 177.626 176.300 0.013 0.000 1.059 31 R CA 1.268 57.368 56.100 -0.000 0.000 0.997 31 R CB -0.156 30.148 30.300 0.007 0.000 0.884 31 R HN 0.211 nan 8.270 nan 0.000 0.462 32 G N -0.955 107.871 108.800 0.043 0.000 2.176 32 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.232 32 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.232 32 G C -0.123 174.834 174.900 0.096 0.000 0.986 32 G CA 0.147 45.267 45.100 0.035 0.000 0.643 32 G HN 0.225 nan 8.290 nan 0.000 0.522 33 L N 0.609 121.925 121.223 0.155 0.000 2.426 33 L HA 0.422 4.762 4.340 -0.001 0.000 0.271 33 L C 0.827 177.998 176.870 0.503 0.000 1.169 33 L CA -0.069 54.936 54.840 0.275 0.000 0.836 33 L CB 0.987 43.155 42.059 0.181 0.000 1.112 33 L HN 0.212 nan 8.230 nan 0.000 0.465 34 K N 4.656 125.287 120.400 0.386 0.000 2.265 34 K HA 0.443 4.763 4.320 -0.001 0.000 0.267 34 K C -0.435 176.187 176.600 0.036 0.000 0.994 34 K CA -0.708 55.698 56.287 0.198 0.000 0.860 34 K CB 1.320 33.736 32.500 -0.141 0.000 1.099 34 K HN 0.586 nan 8.250 nan 0.000 0.448 35 M N 4.793 124.217 119.600 -0.293 0.000 2.185 35 M HA 0.187 4.667 4.480 -0.001 0.000 0.357 35 M C -0.236 175.952 176.300 -0.186 0.000 1.260 35 M CA -0.056 54.717 55.300 -0.879 0.000 1.124 35 M CB 1.440 33.199 32.600 -1.402 0.000 1.600 35 M HN 0.481 nan 8.290 nan 0.000 0.467 36 V N 0.695 120.449 119.914 -0.267 0.000 3.426 36 V HA 0.615 4.734 4.120 -0.001 0.000 0.279 36 V C 0.373 176.342 176.094 -0.209 0.000 1.544 36 V CA 0.286 62.562 62.300 -0.040 0.000 1.017 36 V CB -0.227 31.602 31.823 0.010 0.000 0.821 36 V HN 0.959 nan 8.190 nan 0.000 0.432 37 G N -0.852 107.694 108.800 -0.424 0.000 2.620 37 G HA2 0.694 4.654 3.960 -0.001 0.000 0.301 37 G HA3 0.694 4.654 3.960 -0.001 0.000 0.301 37 G C -0.524 174.148 174.900 -0.380 0.000 1.347 37 G CA -0.554 44.225 45.100 -0.535 0.000 0.971 37 G HN 1.049 nan 8.290 nan 0.000 0.488 38 G N 0.365 109.134 108.800 -0.052 0.000 1.985 38 G HA2 0.554 4.513 3.960 -0.001 0.000 0.303 38 G HA3 0.554 4.513 3.960 -0.001 0.000 0.303 38 G C -0.946 173.983 174.900 0.050 0.000 1.730 38 G CA -0.704 44.315 45.100 -0.135 0.000 1.057 38 G HN 0.873 nan 8.290 nan 0.000 0.515 39 K N 1.477 121.871 120.400 -0.009 0.000 2.482 39 K HA 0.765 5.085 4.320 -0.001 0.000 0.251 39 K C -1.666 175.055 176.600 0.202 0.000 0.936 39 K CA -1.156 55.210 56.287 0.132 0.000 0.791 39 K CB 2.290 34.823 32.500 0.055 0.000 1.213 39 K HN 0.190 nan 8.250 nan 0.000 0.428 40 F N 6.187 126.305 119.950 0.281 0.000 2.420 40 F HA 0.436 4.963 4.527 -0.000 0.000 0.352 40 F C -0.374 175.510 175.800 0.139 0.000 1.108 40 F CA -0.070 58.118 58.000 0.314 0.000 1.162 40 F CB 0.818 39.982 39.000 0.272 0.000 1.118 40 F HN 0.766 nan 8.300 nan 0.000 0.510 41 M N 3.977 123.355 119.600 -0.371 0.000 2.682 41 M HA 0.437 4.916 4.480 -0.001 0.000 0.272 41 M C -1.929 174.180 176.300 -0.318 0.000 1.232 41 M CA -1.150 54.002 55.300 -0.246 0.000 0.849 41 M CB 1.987 34.519 32.600 -0.114 0.000 1.695 41 M HN 0.443 nan 8.290 nan 0.000 0.481 42 Q N 2.265 121.956 119.800 -0.181 0.000 2.340 42 Q HA 0.530 4.870 4.340 -0.001 0.000 0.259 42 Q C -1.214 174.724 176.000 -0.104 0.000 0.964 42 Q CA -0.433 55.287 55.803 -0.139 0.000 0.900 42 Q CB 0.869 29.555 28.738 -0.088 0.000 1.228 42 Q HN 0.703 nan 8.270 nan 0.000 0.449 43 I N 4.644 125.158 120.570 -0.094 0.000 2.598 43 I HA 0.006 4.176 4.170 -0.001 0.000 0.284 43 I C 0.440 176.508 176.117 -0.081 0.000 1.140 43 I CA 0.072 61.323 61.300 -0.081 0.000 1.420 43 I CB -0.021 37.947 38.000 -0.054 0.000 1.387 43 I HN 0.760 nan 8.210 nan 0.000 0.553 44 D N 6.419 126.763 120.400 -0.094 0.000 2.344 44 D HA 0.001 4.640 4.640 -0.001 0.000 0.244 44 D C 0.659 176.922 176.300 -0.062 0.000 1.134 44 D CA -0.599 53.356 54.000 -0.074 0.000 0.930 44 D CB 1.242 41.995 40.800 -0.080 0.000 1.175 44 D HN 0.402 nan 8.370 nan 0.000 0.437 45 Q N 0.539 120.315 119.800 -0.039 0.000 2.062 45 Q HA -0.256 4.084 4.340 -0.001 0.000 0.209 45 Q C 1.835 177.825 176.000 -0.017 0.000 0.996 45 Q CA 1.898 57.689 55.803 -0.021 0.000 0.859 45 Q CB -0.284 28.449 28.738 -0.008 0.000 0.920 45 Q HN 0.770 nan 8.270 nan 0.000 0.415 46 E N -0.282 119.900 120.200 -0.029 0.000 2.077 46 E HA -0.199 4.150 4.350 -0.001 0.000 0.193 46 E C 2.063 178.629 176.600 -0.056 0.000 0.989 46 E CA 0.924 57.307 56.400 -0.029 0.000 0.800 46 E CB -0.105 29.570 29.700 -0.042 0.000 0.746 46 E HN 0.172 nan 8.360 nan 0.000 0.452 47 L N 0.807 121.963 121.223 -0.110 0.000 2.027 47 L HA -0.062 4.278 4.340 -0.001 0.000 0.206 47 L C 2.272 179.053 176.870 -0.149 0.000 1.074 47 L CA 2.161 56.883 54.840 -0.198 0.000 0.745 47 L CB -0.933 40.943 42.059 -0.304 0.000 0.898 47 L HN 0.197 nan 8.230 nan 0.000 0.433 48 A N -0.491 122.281 122.820 -0.080 0.000 1.892 48 A HA -0.236 4.083 4.320 -0.001 0.000 0.218 48 A C 2.074 179.708 177.584 0.084 0.000 1.188 48 A CA 1.930 53.967 52.037 0.001 0.000 0.631 48 A CB -0.682 18.332 19.000 0.024 0.000 0.822 48 A HN 0.611 nan 8.150 nan 0.000 0.447 49 E N -0.427 119.835 120.200 0.104 0.000 2.085 49 E HA -0.239 4.110 4.350 -0.001 0.000 0.194 49 E C 1.950 178.700 176.600 0.251 0.000 0.994 49 E CA 1.375 57.945 56.400 0.284 0.000 0.801 49 E CB -0.349 29.494 29.700 0.238 0.000 0.743 49 E HN 0.815 nan 8.360 nan 0.000 0.453 50 E N 0.240 120.490 120.200 0.084 0.000 2.076 50 E HA -0.161 4.188 4.350 -0.001 0.000 0.190 50 E C 2.212 178.818 176.600 0.010 0.000 0.979 50 E CA 0.368 56.782 56.400 0.025 0.000 0.807 50 E CB -0.083 29.588 29.700 -0.049 0.000 0.761 50 E HN 0.377 nan 8.360 nan 0.000 0.454 51 H N -0.752 118.231 119.070 -0.145 0.000 2.352 51 H HA -0.161 4.394 4.556 -0.001 0.000 0.299 51 H C 0.422 175.630 175.328 -0.200 0.000 1.097 51 H CA 1.276 57.184 56.048 -0.233 0.000 1.311 51 H CB 0.117 29.663 29.762 -0.359 0.000 1.377 51 H HN 0.184 nan 8.280 nan 0.000 0.504 52 Y N 0.602 120.874 120.300 -0.046 0.000 2.718 52 Y HA 0.231 4.780 4.550 -0.001 0.000 0.322 52 Y C 2.111 178.080 175.900 0.114 0.000 1.122 52 Y CA 0.072 58.164 58.100 -0.014 0.000 1.348 52 Y CB -0.111 38.470 38.460 0.202 0.000 1.174 52 Y HN 0.255 nan 8.280 nan 0.000 0.523 53 G N 0.908 109.772 108.800 0.107 0.000 2.505 53 G HA2 -0.331 3.628 3.960 -0.001 0.000 0.220 53 G HA3 -0.331 3.628 3.960 -0.001 0.000 0.220 53 G C 1.682 176.544 174.900 -0.064 0.000 1.145 53 G CA 1.309 46.425 45.100 0.026 0.000 0.761 53 G HN 0.503 nan 8.290 nan 0.000 0.571 54 E N 0.904 121.025 120.200 -0.131 0.000 2.265 54 E HA -0.176 4.174 4.350 -0.001 0.000 0.196 54 E C 1.128 177.646 176.600 -0.136 0.000 0.996 54 E CA 1.235 57.527 56.400 -0.180 0.000 0.832 54 E CB -0.692 28.864 29.700 -0.240 0.000 0.756 54 E HN 0.744 nan 8.360 nan 0.000 0.491 55 H N 0.723 119.824 119.070 0.052 0.000 2.542 55 H HA 0.150 4.705 4.556 -0.001 0.000 0.283 55 H C 1.320 176.464 175.328 -0.307 0.000 1.059 55 H CA 0.311 56.339 56.048 -0.034 0.000 1.162 55 H CB 0.382 30.196 29.762 0.086 0.000 1.539 55 H HN 0.355 nan 8.280 nan 0.000 0.543 56 E N 0.628 120.541 120.200 -0.478 0.000 2.515 56 E HA -0.123 4.226 4.350 -0.001 0.000 0.201 56 E C -0.130 176.012 176.600 -0.763 0.000 1.071 56 E CA 0.809 56.464 56.400 -1.243 0.000 0.880 56 E CB 0.104 29.237 29.700 -0.944 0.000 0.828 56 E HN 0.353 nan 8.360 nan 0.000 0.540 57 D N 0.702 120.860 120.400 -0.403 0.000 2.623 57 D HA 0.210 4.850 4.640 -0.001 0.000 0.252 57 D C -0.821 175.362 176.300 -0.195 0.000 1.294 57 D CA -0.119 53.731 54.000 -0.250 0.000 0.824 57 D CB 0.539 41.241 40.800 -0.163 0.000 1.070 57 D HN 0.061 nan 8.370 nan 0.000 0.487 58 K N 0.670 120.910 120.400 -0.266 0.000 2.203 58 K HA 0.333 4.652 4.320 -0.001 0.000 0.251 58 K C -1.656 174.781 176.600 -0.271 0.000 0.944 58 K CA -1.808 54.294 56.287 -0.307 0.000 0.829 58 K CB 2.171 34.303 32.500 -0.613 0.000 1.125 58 K HN -0.263 nan 8.250 nan 0.000 0.430 59 P HA -0.192 nan 4.420 nan 0.000 0.217 59 P C 0.760 178.089 177.300 0.048 0.000 1.148 59 P CA 1.497 64.601 63.100 0.006 0.000 0.828 59 P CB -0.048 31.704 31.700 0.086 0.000 0.783 60 F N -3.734 116.244 119.950 0.045 0.000 2.765 60 F HA 0.287 4.814 4.527 -0.001 0.000 0.302 60 F C 1.914 177.735 175.800 0.034 0.000 1.111 60 F CA -0.825 57.183 58.000 0.013 0.000 1.359 60 F CB -1.389 37.585 39.000 -0.044 0.000 1.097 60 F HN -0.269 nan 8.300 nan 0.000 0.577 61 F N 2.392 122.117 119.950 -0.376 0.000 2.095 61 F HA -0.193 4.333 4.527 -0.001 0.000 0.298 61 F C 2.002 177.770 175.800 -0.053 0.000 1.104 61 F CA 1.979 59.840 58.000 -0.232 0.000 1.232 61 F CB -0.493 38.375 39.000 -0.220 0.000 0.987 61 F HN -0.067 nan 8.300 nan 0.000 0.475 62 D N 0.058 120.475 120.400 0.029 0.000 2.104 62 D HA -0.156 4.484 4.640 -0.001 0.000 0.194 62 D C 2.472 178.735 176.300 -0.062 0.000 0.994 62 D CA 1.616 55.598 54.000 -0.030 0.000 0.830 62 D CB -1.102 39.737 40.800 0.065 0.000 0.959 62 D HN 0.463 nan 8.370 nan 0.000 0.452 63 G N 0.747 109.549 108.800 0.003 0.000 2.402 63 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.216 63 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.216 63 G C 1.640 176.565 174.900 0.041 0.000 1.162 63 G CA 0.303 45.424 45.100 0.036 0.000 0.777 63 G HN 0.175 nan 8.290 nan 0.000 0.539 64 L N 0.724 121.936 121.223 -0.018 0.000 2.012 64 L HA -0.055 4.284 4.340 -0.001 0.000 0.210 64 L C 3.059 179.879 176.870 -0.084 0.000 1.073 64 L CA 1.330 56.114 54.840 -0.094 0.000 0.748 64 L CB -0.635 41.228 42.059 -0.326 0.000 0.891 64 L HN 0.105 nan 8.230 nan 0.000 0.431 65 V N -0.369 119.403 119.914 -0.236 0.000 2.287 65 V HA -0.322 3.797 4.120 -0.001 0.000 0.248 65 V C 2.290 178.371 176.094 -0.022 0.000 1.053 65 V CA 1.955 64.167 62.300 -0.147 0.000 1.027 65 V CB -0.700 30.919 31.823 -0.339 0.000 0.646 65 V HN 0.446 nan 8.190 nan 0.000 0.447 66 D N -0.457 119.940 120.400 -0.005 0.000 2.106 66 D HA -0.208 4.431 4.640 -0.001 0.000 0.191 66 D C 1.872 178.236 176.300 0.106 0.000 0.997 66 D CA 1.593 55.622 54.000 0.047 0.000 0.834 66 D CB -0.412 40.422 40.800 0.057 0.000 0.956 66 D HN 0.436 nan 8.370 nan 0.000 0.448 67 F N 1.086 121.044 119.950 0.013 0.000 2.095 67 F HA -0.155 4.371 4.527 -0.001 0.000 0.298 67 F C 2.014 177.854 175.800 0.066 0.000 1.104 67 F CA 0.859 58.882 58.000 0.037 0.000 1.232 67 F CB -0.532 38.490 39.000 0.038 0.000 0.987 67 F HN -0.099 nan 8.300 nan 0.000 0.475 68 I N -0.181 120.227 120.570 -0.270 0.000 3.334 68 I HA -0.121 4.049 4.170 -0.001 0.000 0.282 68 I C 1.543 177.546 176.117 -0.189 0.000 1.313 68 I CA 1.227 62.326 61.300 -0.336 0.000 1.396 68 I CB -0.551 37.471 38.000 0.036 0.000 1.054 68 I HN 0.184 nan 8.210 nan 0.000 0.495 69 T N -1.757 112.725 114.554 -0.121 0.000 2.985 69 T HA 0.044 4.394 4.350 -0.001 0.000 0.254 69 T C 1.788 176.452 174.700 -0.061 0.000 1.021 69 T CA 0.800 62.858 62.100 -0.069 0.000 0.957 69 T CB 0.098 68.949 68.868 -0.029 0.000 1.047 69 T HN 0.459 nan 8.240 nan 0.000 0.511 70 S N 0.502 116.163 115.700 -0.065 0.000 2.522 70 S HA 0.388 4.857 4.470 -0.001 0.000 0.227 70 S C 1.041 175.635 174.600 -0.011 0.000 0.986 70 S CA 0.200 58.398 58.200 -0.003 0.000 0.929 70 S CB 0.179 63.427 63.200 0.080 0.000 0.769 70 S HN 0.521 nan 8.310 nan 0.000 0.529 71 G N 0.911 109.674 108.800 -0.062 0.000 2.506 71 G HA2 0.539 4.498 3.960 -0.001 0.000 0.292 71 G HA3 0.539 4.498 3.960 -0.001 0.000 0.292 71 G C -3.555 171.283 174.900 -0.105 0.000 1.425 71 G CA -1.195 43.877 45.100 -0.045 0.000 0.788 71 G HN 0.047 nan 8.290 nan 0.000 0.490 72 P HA 0.447 nan 4.420 nan 0.000 0.274 72 P C 0.132 177.267 177.300 -0.274 0.000 1.237 72 P CA -0.174 62.747 63.100 -0.298 0.000 0.793 72 P CB 1.640 33.038 31.700 -0.502 0.000 0.977 73 V N -1.305 118.417 119.914 -0.319 0.000 3.158 73 V HA 0.654 4.773 4.120 -0.001 0.000 0.315 73 V C -1.062 175.013 176.094 -0.033 0.000 1.148 73 V CA -0.942 61.284 62.300 -0.123 0.000 1.042 73 V CB 1.927 33.713 31.823 -0.062 0.000 1.101 73 V HN 0.341 nan 8.190 nan 0.000 0.448 74 F N 2.042 121.980 119.950 -0.020 0.000 2.430 74 F HA 0.848 5.374 4.527 -0.001 0.000 0.362 74 F C 0.372 176.214 175.800 0.070 0.000 1.103 74 F CA -0.850 57.208 58.000 0.096 0.000 1.045 74 F CB 0.436 39.562 39.000 0.211 0.000 1.276 74 F HN 0.973 nan 8.300 nan 0.000 0.444 75 A N 7.310 129.984 122.820 -0.244 0.000 2.363 75 A HA 0.717 5.036 4.320 -0.001 0.000 0.270 75 A C -0.509 176.926 177.584 -0.248 0.000 1.121 75 A CA -0.195 51.744 52.037 -0.163 0.000 0.800 75 A CB 0.327 19.372 19.000 0.075 0.000 1.052 75 A HN 0.827 nan 8.150 nan 0.000 0.493 76 M N 1.704 121.154 119.600 -0.251 0.000 2.593 76 M HA 0.500 4.979 4.480 -0.001 0.000 0.290 76 M C -1.340 174.765 176.300 -0.325 0.000 1.244 76 M CA -0.644 54.467 55.300 -0.315 0.000 0.857 76 M CB 2.640 35.163 32.600 -0.129 0.000 1.738 76 M HN 0.291 nan 8.290 nan 0.000 0.461 77 V N 1.064 120.652 119.914 -0.544 0.000 2.483 77 V HA 0.453 4.572 4.120 -0.001 0.000 0.297 77 V C -1.741 174.063 176.094 -0.483 0.000 1.027 77 V CA -0.505 61.544 62.300 -0.420 0.000 0.855 77 V CB 1.412 32.926 31.823 -0.515 0.000 0.995 77 V HN 0.786 nan 8.190 nan 0.000 0.424 78 W N 2.397 123.568 121.300 -0.216 0.000 2.573 78 W HA 0.645 5.304 4.660 -0.002 0.000 0.326 78 W C 0.156 176.598 176.519 -0.128 0.000 1.049 78 W CA -0.400 56.834 57.345 -0.186 0.000 1.220 78 W CB 1.474 30.741 29.460 -0.322 0.000 1.373 78 W HN 0.531 nan 8.180 nan 0.000 0.507 79 E N 2.059 122.325 120.200 0.111 0.000 2.171 79 E HA 0.724 5.074 4.350 -0.001 0.000 0.271 79 E C -0.080 176.551 176.600 0.052 0.000 0.916 79 E CA -0.516 55.905 56.400 0.034 0.000 0.774 79 E CB 1.286 30.964 29.700 -0.036 0.000 1.128 79 E HN 0.656 nan 8.360 nan 0.000 0.403 80 G N 2.742 111.553 108.800 0.018 0.000 2.368 80 G HA2 0.016 3.975 3.960 -0.001 0.000 0.293 80 G HA3 0.016 3.975 3.960 -0.001 0.000 0.293 80 G C -1.472 173.419 174.900 -0.016 0.000 1.467 80 G CA -0.943 44.188 45.100 0.051 0.000 0.804 80 G HN 0.542 nan 8.290 nan 0.000 0.535 81 Q N 0.157 119.947 119.800 -0.017 0.000 2.274 81 Q HA 0.283 4.622 4.340 -0.001 0.000 0.280 81 Q C 0.355 176.363 176.000 0.013 0.000 1.047 81 Q CA 1.044 56.814 55.803 -0.055 0.000 0.907 81 Q CB 0.257 28.988 28.738 -0.012 0.000 1.171 81 Q HN 0.650 nan 8.270 nan 0.000 0.381 82 D N 2.154 122.545 120.400 -0.015 0.000 2.751 82 D HA -0.272 4.367 4.640 -0.001 0.000 0.233 82 D C 0.513 176.803 176.300 -0.017 0.000 1.149 82 D CA 0.915 54.907 54.000 -0.014 0.000 0.682 82 D CB -0.863 39.929 40.800 -0.015 0.000 1.068 82 D HN 0.688 nan 8.370 nan 0.000 0.429 83 A N -1.120 121.697 122.820 -0.005 0.000 1.948 83 A HA -0.229 4.091 4.320 -0.001 0.000 0.220 83 A C 2.318 179.888 177.584 -0.023 0.000 1.177 83 A CA 2.421 54.456 52.037 -0.003 0.000 0.636 83 A CB -0.532 18.477 19.000 0.016 0.000 0.815 83 A HN 0.488 nan 8.150 nan 0.000 0.449 84 T N -1.106 113.443 114.554 -0.008 0.000 2.812 84 T HA -0.083 4.267 4.350 -0.001 0.000 0.264 84 T C 2.051 176.717 174.700 -0.056 0.000 1.042 84 T CA 1.282 63.389 62.100 0.012 0.000 1.140 84 T CB -0.192 68.727 68.868 0.084 0.000 0.870 84 T HN 0.569 nan 8.240 nan 0.000 0.445 85 R N 0.708 121.100 120.500 -0.180 0.000 2.066 85 R HA -0.090 4.249 4.340 -0.001 0.000 0.232 85 R C 2.592 178.742 176.300 -0.250 0.000 1.131 85 R CA 1.124 56.931 56.100 -0.489 0.000 0.955 85 R CB -0.130 29.884 30.300 -0.477 0.000 0.851 85 R HN 0.187 nan 8.270 nan 0.000 0.432 86 Q N 0.114 119.839 119.800 -0.126 0.000 2.096 86 Q HA -0.136 4.203 4.340 -0.001 0.000 0.204 86 Q C 2.213 178.196 176.000 -0.028 0.000 0.982 86 Q CA 1.462 57.228 55.803 -0.062 0.000 0.850 86 Q CB -0.492 28.232 28.738 -0.023 0.000 0.901 86 Q HN 0.253 nan 8.270 nan 0.000 0.422 87 V N 0.722 120.620 119.914 -0.027 0.000 2.343 87 V HA -0.262 3.857 4.120 -0.001 0.000 0.247 87 V C 2.505 178.620 176.094 0.036 0.000 1.051 87 V CA 1.902 64.216 62.300 0.023 0.000 1.036 87 V CB -0.413 31.350 31.823 -0.100 0.000 0.654 87 V HN 0.227 nan 8.190 nan 0.000 0.451 88 R N 0.147 120.645 120.500 -0.003 0.000 2.073 88 R HA -0.143 4.196 4.340 -0.001 0.000 0.234 88 R C 2.377 178.696 176.300 0.032 0.000 1.134 88 R CA 2.264 58.387 56.100 0.039 0.000 0.952 88 R CB -0.986 29.385 30.300 0.118 0.000 0.850 88 R HN 0.525 nan 8.270 nan 0.000 0.433 89 T N 0.625 115.170 114.554 -0.015 0.000 2.699 89 T HA -0.215 4.134 4.350 -0.001 0.000 0.268 89 T C 1.760 176.460 174.700 -0.001 0.000 1.036 89 T CA 1.880 63.974 62.100 -0.010 0.000 1.147 89 T CB -0.161 68.685 68.868 -0.036 0.000 0.862 89 T HN 0.243 nan 8.240 nan 0.000 0.446 90 M N 0.028 119.635 119.600 0.010 0.000 2.175 90 M HA 0.040 4.519 4.480 -0.001 0.000 0.264 90 M C 2.220 178.515 176.300 -0.008 0.000 1.063 90 M CA 1.490 56.789 55.300 -0.002 0.000 1.119 90 M CB -0.377 32.242 32.600 0.032 0.000 1.377 90 M HN 0.288 nan 8.290 nan 0.000 0.415 91 M N -0.481 119.140 119.600 0.035 0.000 2.349 91 M HA 0.138 4.617 4.480 -0.001 0.000 0.266 91 M C 1.150 177.468 176.300 0.029 0.000 1.076 91 M CA 0.771 56.097 55.300 0.042 0.000 1.126 91 M CB -0.238 32.409 32.600 0.078 0.000 1.392 91 M HN 0.431 nan 8.290 nan 0.000 0.440 92 G N 0.540 109.355 108.800 0.024 0.000 2.548 92 G HA2 -0.168 3.792 3.960 -0.001 0.000 0.208 92 G HA3 -0.168 3.792 3.960 -0.001 0.000 0.208 92 G C -1.013 173.911 174.900 0.040 0.000 1.308 92 G CA -0.840 44.273 45.100 0.021 0.000 0.924 92 G HN 0.286 nan 8.290 nan 0.000 0.540 93 E N -0.069 120.151 120.200 0.034 0.000 2.366 93 E HA 0.581 4.931 4.350 -0.001 0.000 0.266 93 E C 1.859 178.489 176.600 0.050 0.000 1.051 93 E CA 0.751 57.176 56.400 0.041 0.000 0.884 93 E CB 0.676 30.393 29.700 0.027 0.000 1.006 93 E HN 0.583 nan 8.360 nan 0.000 0.417 94 T N 1.851 116.441 114.554 0.061 0.000 2.624 94 T HA -0.234 4.115 4.350 -0.001 0.000 0.266 94 T C 0.434 175.166 174.700 0.053 0.000 1.050 94 T CA 1.844 63.987 62.100 0.072 0.000 1.163 94 T CB -0.250 68.660 68.868 0.069 0.000 0.861 94 T HN 0.434 nan 8.240 nan 0.000 0.443 95 D N 1.200 121.618 120.400 0.030 0.000 2.317 95 D HA 0.164 4.803 4.640 -0.001 0.000 0.252 95 D C -1.784 174.527 176.300 0.017 0.000 1.174 95 D CA -2.436 51.573 54.000 0.015 0.000 0.866 95 D CB 1.590 42.390 40.800 0.000 0.000 1.127 95 D HN 0.018 nan 8.370 nan 0.000 0.467 96 P HA -0.087 nan 4.420 nan 0.000 0.218 96 P C 0.683 177.985 177.300 0.003 0.000 1.148 96 P CA 1.026 64.136 63.100 0.017 0.000 0.822 96 P CB 0.215 31.929 31.700 0.024 0.000 0.784 97 A N -0.497 122.322 122.820 -0.001 0.000 2.239 97 A HA -0.075 4.244 4.320 -0.001 0.000 0.209 97 A C 1.452 179.032 177.584 -0.007 0.000 1.171 97 A CA 1.118 53.151 52.037 -0.007 0.000 0.768 97 A CB -0.553 18.441 19.000 -0.011 0.000 0.790 97 A HN 0.070 nan 8.150 nan 0.000 0.478 98 E N -0.219 119.979 120.200 -0.003 0.000 2.630 98 E HA 0.154 4.503 4.350 -0.001 0.000 0.218 98 E C -0.486 176.113 176.600 -0.002 0.000 0.977 98 E CA 0.066 56.465 56.400 -0.003 0.000 1.038 98 E CB 0.479 30.180 29.700 0.001 0.000 1.051 98 E HN 0.356 nan 8.360 nan 0.000 0.487 99 S N 1.203 116.900 115.700 -0.004 0.000 2.541 99 S HA 0.605 5.074 4.470 -0.001 0.000 0.283 99 S C 0.226 174.813 174.600 -0.022 0.000 1.196 99 S CA -0.588 57.607 58.200 -0.009 0.000 1.062 99 S CB 1.775 64.972 63.200 -0.006 0.000 1.009 99 S HN 0.275 nan 8.310 nan 0.000 0.502 100 A N 3.820 126.624 122.820 -0.025 0.000 2.386 100 A HA 0.540 4.859 4.320 -0.001 0.000 0.248 100 A C -2.509 175.042 177.584 -0.055 0.000 1.082 100 A CA -1.360 50.656 52.037 -0.035 0.000 0.789 100 A CB -0.604 18.378 19.000 -0.030 0.000 1.025 100 A HN 0.489 nan 8.150 nan 0.000 0.490 101 P HA 0.340 nan 4.420 nan 0.000 0.269 101 P C 1.036 178.280 177.300 -0.093 0.000 1.209 101 P CA 1.472 64.519 63.100 -0.087 0.000 0.776 101 P CB 0.854 32.508 31.700 -0.076 0.000 0.876 102 G N 0.922 109.646 108.800 -0.128 0.000 2.349 102 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.213 102 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.213 102 G C 0.402 175.224 174.900 -0.130 0.000 1.044 102 G CA 0.222 45.249 45.100 -0.121 0.000 0.633 102 G HN 0.836 nan 8.290 nan 0.000 0.506 103 T N -0.341 114.146 114.554 -0.112 0.000 2.828 103 T HA 0.662 5.012 4.350 -0.001 0.000 0.290 103 T C 1.695 176.317 174.700 -0.130 0.000 1.019 103 T CA 0.139 62.182 62.100 -0.096 0.000 1.031 103 T CB 1.528 70.364 68.868 -0.054 0.000 1.001 103 T HN 0.285 nan 8.240 nan 0.000 0.531 104 I N 0.570 121.092 120.570 -0.079 0.000 2.252 104 I HA -0.078 4.091 4.170 -0.001 0.000 0.245 104 I C 3.053 179.182 176.117 0.020 0.000 1.102 104 I CA 1.119 62.406 61.300 -0.023 0.000 1.385 104 I CB -0.227 37.798 38.000 0.041 0.000 1.064 104 I HN 0.664 nan 8.210 nan 0.000 0.414 105 R N 0.317 120.833 120.500 0.027 0.000 2.090 105 R HA -0.027 4.312 4.340 -0.001 0.000 0.228 105 R C 2.335 178.633 176.300 -0.003 0.000 1.110 105 R CA 1.238 57.367 56.100 0.048 0.000 0.973 105 R CB -0.658 29.675 30.300 0.054 0.000 0.869 105 R HN 0.396 nan 8.270 nan 0.000 0.440 106 G N 0.799 109.570 108.800 -0.047 0.000 2.509 106 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.218 106 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.218 106 G C 0.667 175.490 174.900 -0.128 0.000 1.124 106 G CA 0.743 45.801 45.100 -0.070 0.000 0.776 106 G HN 0.203 nan 8.290 nan 0.000 0.547 107 D N -1.458 118.797 120.400 -0.242 0.000 2.380 107 D HA 0.124 4.764 4.640 -0.001 0.000 0.212 107 D C 1.143 177.210 176.300 -0.389 0.000 1.021 107 D CA 0.403 54.149 54.000 -0.423 0.000 0.884 107 D CB 0.231 40.584 40.800 -0.745 0.000 1.001 107 D HN 0.386 nan 8.370 nan 0.000 0.506 108 Y N -0.136 120.157 120.300 -0.012 0.000 2.452 108 Y HA 0.424 4.973 4.550 -0.001 0.000 0.262 108 Y C 1.335 177.240 175.900 0.008 0.000 1.089 108 Y CA -0.407 57.692 58.100 -0.003 0.000 1.262 108 Y CB 0.521 38.980 38.460 -0.002 0.000 1.236 108 Y HN -0.202 nan 8.280 nan 0.000 0.512 109 G N -0.635 108.248 108.800 0.139 0.000 2.473 109 G HA2 0.507 4.466 3.960 -0.001 0.000 0.321 109 G HA3 0.507 4.466 3.960 -0.001 0.000 0.321 109 G C -0.410 174.518 174.900 0.047 0.000 1.200 109 G CA -0.160 44.995 45.100 0.092 0.000 0.963 109 G HN -0.017 nan 8.290 nan 0.000 0.483 110 L N -0.524 120.717 121.223 0.030 0.000 2.766 110 L HA 0.389 4.728 4.340 -0.001 0.000 0.241 110 L C -0.085 176.783 176.870 -0.003 0.000 1.080 110 L CA 0.409 55.256 54.840 0.011 0.000 0.909 110 L CB 0.497 42.562 42.059 0.009 0.000 1.277 110 L HN 0.556 nan 8.230 nan 0.000 0.510 111 D N -1.141 119.253 120.400 -0.010 0.000 2.646 111 D HA 0.209 4.849 4.640 -0.001 0.000 0.245 111 D C 0.962 177.242 176.300 -0.033 0.000 1.099 111 D CA -0.442 53.540 54.000 -0.030 0.000 0.849 111 D CB 1.864 42.634 40.800 -0.051 0.000 1.448 111 D HN -0.066 nan 8.370 nan 0.000 0.489 112 L N 3.912 125.112 121.223 -0.038 0.000 2.034 112 L HA -0.037 4.303 4.340 -0.001 0.000 0.217 112 L C 1.873 178.715 176.870 -0.046 0.000 1.077 112 L CA 2.865 57.684 54.840 -0.036 0.000 0.769 112 L CB -0.774 41.253 42.059 -0.054 0.000 0.890 112 L HN 0.620 nan 8.230 nan 0.000 0.435 113 G N -1.086 107.658 108.800 -0.094 0.000 2.421 113 G HA2 -0.131 3.828 3.960 -0.001 0.000 0.217 113 G HA3 -0.131 3.828 3.960 -0.001 0.000 0.217 113 G C 0.904 175.683 174.900 -0.202 0.000 1.143 113 G CA 0.090 45.102 45.100 -0.148 0.000 0.784 113 G HN 0.281 nan 8.290 nan 0.000 0.541 114 R N 1.494 121.896 120.500 -0.163 0.000 3.559 114 R HA 0.135 4.474 4.340 -0.001 0.000 0.273 114 R C 0.116 176.431 176.300 0.026 0.000 1.423 114 R CA -0.357 55.664 56.100 -0.133 0.000 1.581 114 R CB -0.026 30.183 30.300 -0.152 0.000 1.338 114 R HN 0.466 nan 8.270 nan 0.000 0.667 115 N N 0.137 118.891 118.700 0.090 0.000 2.276 115 N HA -0.082 4.657 4.740 -0.001 0.000 0.212 115 N C 1.170 176.782 175.510 0.169 0.000 1.127 115 N CA 0.388 53.511 53.050 0.121 0.000 0.834 115 N CB -0.112 38.447 38.487 0.119 0.000 1.014 115 N HN 0.149 nan 8.380 nan 0.000 0.491 116 V N -3.001 117.035 119.914 0.203 0.000 1.115 116 V HA -0.322 3.797 4.120 -0.001 0.000 0.037 116 V C 0.146 176.357 176.094 0.196 0.000 2.140 116 V CA 1.982 64.401 62.300 0.198 0.000 3.046 116 V CB -2.165 29.750 31.823 0.153 0.000 1.438 116 V HN 0.436 nan 8.190 nan 0.000 0.999 117 I N -0.630 120.062 120.570 0.204 0.000 2.827 117 I HA 0.781 4.951 4.170 -0.001 0.000 0.298 117 I C -0.859 175.396 176.117 0.230 0.000 1.235 117 I CA -0.588 60.828 61.300 0.194 0.000 1.021 117 I CB 2.134 40.235 38.000 0.169 0.000 1.259 117 I HN 0.565 nan 8.210 nan 0.000 0.427 118 H N 4.778 123.910 119.070 0.104 0.000 2.572 118 H HA 0.845 5.401 4.556 -0.001 0.000 0.359 118 H C -0.941 174.408 175.328 0.035 0.000 1.134 118 H CA -0.281 55.836 56.048 0.115 0.000 1.187 118 H CB 2.151 32.014 29.762 0.167 0.000 1.597 118 H HN 0.728 nan 8.280 nan 0.000 0.524 119 G N 2.120 110.433 108.800 -0.813 0.000 2.731 119 G HA2 0.371 4.330 3.960 -0.001 0.000 0.298 119 G HA3 0.371 4.330 3.960 -0.001 0.000 0.298 119 G C -1.082 173.502 174.900 -0.527 0.000 1.424 119 G CA -0.806 43.968 45.100 -0.544 0.000 1.029 119 G HN 0.681 nan 8.290 nan 0.000 0.518 120 S N 0.663 116.257 115.700 -0.176 0.000 2.558 120 S HA 0.095 4.565 4.470 -0.001 0.000 0.288 120 S C 0.177 174.838 174.600 0.102 0.000 1.318 120 S CA 0.133 58.381 58.200 0.079 0.000 1.056 120 S CB 0.873 64.182 63.200 0.182 0.000 0.853 120 S HN 0.634 nan 8.310 nan 0.000 0.505 121 D N 1.679 122.165 120.400 0.144 0.000 2.336 121 D HA 0.038 4.678 4.640 -0.001 0.000 0.249 121 D C 1.523 177.873 176.300 0.085 0.000 1.213 121 D CA -0.351 53.714 54.000 0.108 0.000 0.870 121 D CB 0.394 41.241 40.800 0.079 0.000 1.076 121 D HN 0.727 nan 8.370 nan 0.000 0.483 122 H N 2.606 121.707 119.070 0.052 0.000 2.521 122 H HA -0.003 4.552 4.556 -0.001 0.000 0.286 122 H C 0.467 175.822 175.328 0.045 0.000 1.034 122 H CA 0.712 56.786 56.048 0.045 0.000 1.278 122 H CB 0.144 29.925 29.762 0.033 0.000 1.386 122 H HN 0.525 nan 8.280 nan 0.000 0.567 123 E N 0.424 120.398 120.200 -0.377 0.000 2.478 123 E HA -0.034 4.315 4.350 -0.001 0.000 0.194 123 E C -0.039 176.515 176.600 -0.076 0.000 1.045 123 E CA 0.049 56.315 56.400 -0.223 0.000 0.868 123 E CB 0.367 29.893 29.700 -0.289 0.000 0.885 123 E HN 0.221 nan 8.360 nan 0.000 0.505 124 D N 2.094 122.473 120.400 -0.035 0.000 2.524 124 D HA -0.004 4.635 4.640 -0.001 0.000 0.222 124 D C -0.629 175.692 176.300 0.034 0.000 1.142 124 D CA -0.195 53.813 54.000 0.014 0.000 0.973 124 D CB -0.051 40.773 40.800 0.041 0.000 1.025 124 D HN -0.031 nan 8.370 nan 0.000 0.519 125 E N 1.566 121.783 120.200 0.027 0.000 3.025 125 E HA 0.019 4.368 4.350 -0.001 0.000 0.248 125 E C 1.052 177.677 176.600 0.042 0.000 0.938 125 E CA 1.047 57.469 56.400 0.036 0.000 0.958 125 E CB 0.035 29.752 29.700 0.027 0.000 0.898 125 E HN 0.754 nan 8.360 nan 0.000 0.537 126 G N 2.996 111.826 108.800 0.051 0.000 2.179 126 G HA2 -0.399 3.560 3.960 -0.001 0.000 0.260 126 G HA3 -0.399 3.560 3.960 -0.001 0.000 0.260 126 G C 0.923 175.863 174.900 0.067 0.000 0.977 126 G CA 0.579 45.710 45.100 0.052 0.000 0.641 126 G HN 0.799 nan 8.290 nan 0.000 0.533 127 A N 1.160 124.028 122.820 0.080 0.000 1.972 127 A HA -0.070 4.249 4.320 -0.001 0.000 0.219 127 A C 2.257 179.926 177.584 0.142 0.000 1.169 127 A CA 2.301 54.403 52.037 0.109 0.000 0.635 127 A CB -0.532 18.541 19.000 0.122 0.000 0.810 127 A HN 1.071 nan 8.150 nan 0.000 0.446 128 N N 0.618 119.398 118.700 0.134 0.000 2.028 128 N HA -0.217 4.522 4.740 -0.001 0.000 0.194 128 N C 1.417 177.004 175.510 0.129 0.000 1.050 128 N CA 1.973 55.112 53.050 0.149 0.000 0.848 128 N CB -1.019 37.540 38.487 0.120 0.000 1.038 128 N HN 0.637 nan 8.380 nan 0.000 0.423 129 E N 0.185 120.439 120.200 0.091 0.000 2.070 129 E HA -0.219 4.131 4.350 -0.001 0.000 0.197 129 E C 2.174 178.815 176.600 0.068 0.000 1.004 129 E CA 1.082 57.523 56.400 0.069 0.000 0.805 129 E CB -0.133 29.596 29.700 0.050 0.000 0.744 129 E HN 0.395 nan 8.360 nan 0.000 0.451 130 R N 0.966 121.507 120.500 0.069 0.000 2.112 130 R HA -0.234 4.106 4.340 -0.001 0.000 0.242 130 R C 1.904 178.242 176.300 0.063 0.000 1.137 130 R CA 2.038 58.173 56.100 0.058 0.000 0.944 130 R CB -0.059 30.279 30.300 0.062 0.000 0.857 130 R HN 0.177 nan 8.270 nan 0.000 0.435 131 E N -0.230 120.027 120.200 0.095 0.000 2.285 131 E HA -0.098 4.251 4.350 -0.001 0.000 0.194 131 E C 1.910 178.485 176.600 -0.042 0.000 0.997 131 E CA 0.409 56.838 56.400 0.048 0.000 0.845 131 E CB 0.142 29.919 29.700 0.128 0.000 0.782 131 E HN 0.308 nan 8.360 nan 0.000 0.491 132 I N 1.579 122.200 120.570 0.085 0.000 2.090 132 I HA -0.266 3.903 4.170 -0.001 0.000 0.236 132 I C 2.128 178.341 176.117 0.160 0.000 1.064 132 I CA 1.531 62.922 61.300 0.151 0.000 1.324 132 I CB -1.354 36.708 38.000 0.103 0.000 1.044 132 I HN 0.138 nan 8.210 nan 0.000 0.399 133 E N 0.440 120.693 120.200 0.088 0.000 2.136 133 E HA -0.293 4.056 4.350 -0.001 0.000 0.202 133 E C 2.172 178.778 176.600 0.010 0.000 1.019 133 E CA 1.489 57.920 56.400 0.051 0.000 0.819 133 E CB -0.323 29.390 29.700 0.021 0.000 0.739 133 E HN 0.221 nan 8.360 nan 0.000 0.458 134 L N -0.544 120.663 121.223 -0.026 0.000 2.046 134 L HA -0.132 4.207 4.340 -0.001 0.000 0.208 134 L C 1.726 178.381 176.870 -0.357 0.000 1.077 134 L CA 1.728 56.457 54.840 -0.186 0.000 0.747 134 L CB -0.175 41.764 42.059 -0.200 0.000 0.896 134 L HN 0.062 nan 8.230 nan 0.000 0.432 135 F N -2.869 116.910 119.950 -0.285 0.000 2.678 135 F HA 0.228 4.754 4.527 -0.001 0.000 0.291 135 F C 0.405 175.899 175.800 -0.512 0.000 1.123 135 F CA -0.239 57.504 58.000 -0.427 0.000 1.395 135 F CB 0.172 38.822 39.000 -0.583 0.000 1.121 135 F HN -0.214 nan 8.300 nan 0.000 0.592 136 F N -0.106 119.871 119.950 0.045 0.000 2.551 136 F HA 0.351 4.877 4.527 -0.001 0.000 0.316 136 F C -0.100 175.701 175.800 0.001 0.000 1.089 136 F CA -1.404 56.616 58.000 0.034 0.000 0.915 136 F CB 1.057 40.090 39.000 0.054 0.000 1.186 136 F HN -0.334 nan 8.300 nan 0.000 0.456 137 D N 1.478 121.984 120.400 0.177 0.000 2.283 137 D HA 0.130 4.770 4.640 -0.001 0.000 0.248 137 D C 0.845 177.216 176.300 0.120 0.000 1.072 137 D CA -0.121 53.942 54.000 0.105 0.000 0.929 137 D CB 1.373 42.206 40.800 0.055 0.000 1.182 137 D HN 0.679 nan 8.370 nan 0.000 0.433 138 E N 0.175 120.418 120.200 0.072 0.000 2.160 138 E HA -0.182 4.167 4.350 -0.001 0.000 0.195 138 E C 1.048 177.678 176.600 0.049 0.000 0.991 138 E CA 1.004 57.435 56.400 0.052 0.000 0.810 138 E CB 0.211 29.930 29.700 0.031 0.000 0.742 138 E HN 0.453 nan 8.360 nan 0.000 0.466 139 D N -0.191 120.239 120.400 0.051 0.000 2.340 139 D HA -0.099 4.540 4.640 -0.001 0.000 0.220 139 D C 0.980 177.315 176.300 0.059 0.000 1.039 139 D CA 0.398 54.425 54.000 0.044 0.000 0.866 139 D CB -0.026 40.794 40.800 0.033 0.000 0.913 139 D HN 0.214 nan 8.370 nan 0.000 0.523 140 E N 0.054 120.313 120.200 0.098 0.000 2.478 140 E HA 0.158 4.507 4.350 -0.001 0.000 0.194 140 E C 0.378 177.040 176.600 0.102 0.000 1.045 140 E CA 0.010 56.495 56.400 0.143 0.000 0.868 140 E CB 0.595 30.457 29.700 0.270 0.000 0.885 140 E HN 0.346 nan 8.360 nan 0.000 0.505 141 L N 1.476 122.726 121.223 0.045 0.000 2.322 141 L HA 0.351 4.690 4.340 -0.001 0.000 0.279 141 L C -0.303 176.580 176.870 0.021 0.000 1.036 141 L CA -0.890 53.937 54.840 -0.021 0.000 0.807 141 L CB 1.832 43.856 42.059 -0.059 0.000 1.226 141 L HN -0.224 nan 8.230 nan 0.000 0.433 142 V N 0.957 120.901 119.914 0.050 0.000 2.347 142 V HA 0.142 4.261 4.120 -0.001 0.000 0.280 142 V C -0.347 175.905 176.094 0.264 0.000 1.021 142 V CA -0.577 61.795 62.300 0.121 0.000 0.847 142 V CB 1.501 33.351 31.823 0.044 0.000 0.990 142 V HN 0.667 nan 8.190 nan 0.000 0.444 143 D N 6.780 127.290 120.400 0.185 0.000 2.336 143 D HA 0.371 5.010 4.640 -0.001 0.000 0.249 143 D C -0.433 176.045 176.300 0.296 0.000 1.213 143 D CA -0.093 54.012 54.000 0.176 0.000 0.870 143 D CB 0.446 41.293 40.800 0.079 0.000 1.076 143 D HN 0.570 nan 8.370 nan 0.000 0.483 144 W N 2.369 123.680 121.300 0.019 0.000 2.988 144 W HA 0.477 5.137 4.660 -0.001 0.000 0.355 144 W C -1.655 174.896 176.519 0.052 0.000 1.233 144 W CA -0.942 56.419 57.345 0.027 0.000 1.176 144 W CB 0.607 30.075 29.460 0.013 0.000 1.477 144 W HN 0.089 nan 8.180 nan 0.000 0.582 145 D N 2.145 122.596 120.400 0.085 0.000 2.492 145 D HA 0.167 4.806 4.640 -0.001 0.000 0.248 145 D C -0.868 175.367 176.300 -0.107 0.000 1.101 145 D CA -0.388 53.543 54.000 -0.114 0.000 0.840 145 D CB 2.876 43.687 40.800 0.019 0.000 1.209 145 D HN 0.311 nan 8.370 nan 0.000 0.524 146 Q N 2.611 122.176 119.800 -0.391 0.000 2.235 146 Q HA 0.177 4.517 4.340 -0.001 0.000 0.250 146 Q C 1.373 177.371 176.000 -0.004 0.000 0.909 146 Q CA -0.687 55.007 55.803 -0.182 0.000 0.910 146 Q CB 1.228 29.750 28.738 -0.359 0.000 1.223 146 Q HN 0.382 nan 8.270 nan 0.000 0.432 147 I N 2.502 123.132 120.570 0.101 0.000 2.423 147 I HA -0.248 3.921 4.170 -0.001 0.000 0.254 147 I C 0.918 177.109 176.117 0.124 0.000 1.151 147 I CA 1.236 62.605 61.300 0.116 0.000 1.421 147 I CB -0.976 37.104 38.000 0.134 0.000 1.079 147 I HN 0.756 nan 8.210 nan 0.000 0.431 148 D N 0.642 121.094 120.400 0.088 0.000 2.178 148 D HA -0.151 4.488 4.640 -0.001 0.000 0.201 148 D C 2.382 178.705 176.300 0.039 0.000 0.980 148 D CA 1.233 55.280 54.000 0.079 0.000 0.842 148 D CB -0.007 40.813 40.800 0.035 0.000 0.948 148 D HN 0.143 nan 8.370 nan 0.000 0.472 149 S N -0.559 115.143 115.700 0.004 0.000 2.374 149 S HA -0.250 4.220 4.470 -0.001 0.000 0.227 149 S C 2.024 176.623 174.600 -0.001 0.000 1.037 149 S CA 1.613 59.819 58.200 0.010 0.000 1.024 149 S CB -0.479 62.751 63.200 0.049 0.000 0.861 149 S HN 0.226 nan 8.310 nan 0.000 0.456 150 S N -1.358 114.332 115.700 -0.018 0.000 2.440 150 S HA -0.086 4.383 4.470 -0.001 0.000 0.238 150 S C 1.015 175.367 174.600 -0.414 0.000 1.010 150 S CA 1.416 59.503 58.200 -0.188 0.000 0.972 150 S CB -0.313 62.775 63.200 -0.186 0.000 0.774 150 S HN 0.795 nan 8.310 nan 0.000 0.501 151 W N -0.536 120.722 121.300 -0.069 0.000 2.868 151 W HA 0.440 5.099 4.660 -0.001 0.000 0.320 151 W C 1.491 177.912 176.519 -0.163 0.000 1.076 151 W CA -0.461 56.832 57.345 -0.086 0.000 1.576 151 W CB 0.102 29.525 29.460 -0.063 0.000 1.030 151 W HN 0.168 nan 8.180 nan 0.000 0.558 152 L N -0.516 120.618 121.223 -0.149 0.000 2.131 152 L HA 0.036 4.375 4.340 -0.001 0.000 0.206 152 L C -0.083 176.429 176.870 -0.596 0.000 1.087 152 L CA 1.473 56.019 54.840 -0.489 0.000 0.767 152 L CB -1.102 40.413 42.059 -0.907 0.000 0.917 152 L HN -0.094 nan 8.230 nan 0.000 0.441 153 Y N -0.780 119.504 120.300 -0.027 0.000 2.509 153 Y HA 0.413 4.963 4.550 -0.001 0.000 0.341 153 Y C 0.756 176.611 175.900 -0.074 0.000 1.038 153 Y CA -1.651 56.418 58.100 -0.052 0.000 1.089 153 Y CB 0.722 39.137 38.460 -0.074 0.000 1.241 153 Y HN -0.051 nan 8.280 nan 0.000 0.468 154 E N 0.000 120.264 120.200 0.106 0.000 2.725 154 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 154 E CA 0.000 56.410 56.400 0.017 0.000 0.976 154 E CB 0.000 29.713 29.700 0.022 0.000 0.812 154 E HN 0.000 nan 8.360 nan 0.000 0.440