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 2v4z_1_A DATA FIRST_RESID 32 DATA SEQUENCE KEVKLLLLGA GESGKSTIVK QMKIIHEDGY SEDECKQYKV VVYSNTIQSI DATA SEQUENCE IAIIRAMGRL KIDFGEAARA DDARQLFVLA GSAEEGVMTP ELAGVIKRLW DATA SEQUENCE RDGGVQACFS RSREYQLNDS ASYYLNDLDR ISQSNYIPTQ QDVLRTRVKT DATA SEQUENCE TGIVETHFTF KDLYFKMFDV GGQRSERKKW IHCFEGVTAI IFCVALSDYD DATA SEQUENCE LVLAEDEEMN RMHESMKLFD SICNNKWFTE TSIILFLNKK DLFEEKIKRS DATA SEQUENCE PLTICYPEYT GSNTYEEAAA YIQCQFEDLN RRKDTKEIYT HFTCATDTKN DATA SEQUENCE VQFVFDAVTD VIIKNN 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 32 K HA 0.000 nan 4.320 nan 0.000 0.191 32 K C 0.000 176.557 176.600 -0.072 0.000 0.988 32 K CA 0.000 56.252 56.287 -0.058 0.000 0.838 32 K CB 0.000 32.460 32.500 -0.067 0.000 1.064 33 E N 0.688 120.858 120.200 -0.050 0.000 2.214 33 E HA 0.616 4.964 4.350 -0.002 0.000 0.274 33 E C -1.190 175.320 176.600 -0.149 0.000 0.977 33 E CA -0.667 55.699 56.400 -0.055 0.000 0.827 33 E CB 1.567 31.295 29.700 0.046 0.000 1.130 33 E HN 0.357 nan 8.360 nan 0.000 0.394 34 V N 4.513 124.270 119.914 -0.262 0.000 2.444 34 V HA 0.260 4.378 4.120 -0.002 0.000 0.294 34 V C -0.293 175.735 176.094 -0.110 0.000 1.022 34 V CA -0.789 61.364 62.300 -0.246 0.000 0.850 34 V CB 1.636 33.158 31.823 -0.502 0.000 0.992 34 V HN 0.612 nan 8.190 nan 0.000 0.426 35 K N 5.259 125.649 120.400 -0.017 0.000 2.266 35 K HA 0.498 4.817 4.320 -0.002 0.000 0.274 35 K C -0.937 175.715 176.600 0.086 0.000 1.090 35 K CA -0.385 55.940 56.287 0.062 0.000 0.925 35 K CB 0.661 33.171 32.500 0.017 0.000 1.225 35 K HN 0.613 nan 8.250 nan 0.000 0.458 36 L N 5.254 126.586 121.223 0.182 0.000 2.289 36 L HA 0.387 4.726 4.340 -0.002 0.000 0.285 36 L C -1.114 175.858 176.870 0.171 0.000 1.049 36 L CA -0.896 54.053 54.840 0.181 0.000 0.804 36 L CB 0.892 43.123 42.059 0.288 0.000 1.195 36 L HN 0.554 nan 8.230 nan 0.000 0.428 37 L N 5.223 126.476 121.223 0.050 0.000 2.349 37 L HA 0.464 4.802 4.340 -0.002 0.000 0.278 37 L C -0.910 175.911 176.870 -0.081 0.000 0.996 37 L CA -0.007 54.828 54.840 -0.009 0.000 0.825 37 L CB 1.732 43.736 42.059 -0.092 0.000 1.243 37 L HN 0.468 nan 8.230 nan 0.000 0.412 38 L N 5.998 127.166 121.223 -0.091 0.000 2.255 38 L HA 0.526 4.864 4.340 -0.002 0.000 0.289 38 L C -0.690 176.007 176.870 -0.288 0.000 1.046 38 L CA -0.003 54.739 54.840 -0.163 0.000 0.816 38 L CB 0.695 42.692 42.059 -0.102 0.000 1.197 38 L HN 0.487 nan 8.230 nan 0.000 0.427 39 L N 2.758 123.772 121.223 -0.348 0.000 2.301 39 L HA 0.995 5.333 4.340 -0.002 0.000 0.264 39 L C 0.193 176.698 176.870 -0.607 0.000 1.016 39 L CA -0.827 53.702 54.840 -0.520 0.000 0.821 39 L CB 2.219 44.017 42.059 -0.436 0.000 1.346 39 L HN 0.657 nan 8.230 nan 0.000 0.429 40 G N 0.066 108.594 108.800 -0.453 0.000 2.345 40 G HA2 0.409 4.367 3.960 -0.002 0.000 0.310 40 G HA3 0.409 4.367 3.960 -0.002 0.000 0.310 40 G C -1.381 173.535 174.900 0.026 0.000 1.476 40 G CA -0.274 44.488 45.100 -0.563 0.000 0.978 40 G HN 0.809 nan 8.290 nan 0.000 0.656 41 A N -0.346 122.512 122.820 0.062 0.000 2.429 41 A HA 0.708 5.027 4.320 -0.002 0.000 0.242 41 A C 1.449 179.095 177.584 0.105 0.000 1.088 41 A CA 0.906 53.028 52.037 0.142 0.000 0.784 41 A CB -0.066 19.026 19.000 0.154 0.000 1.038 41 A HN 2.422 nan 8.150 nan 0.000 0.501 42 G N -0.812 108.053 108.800 0.109 0.000 2.391 42 G HA2 0.359 4.318 3.960 -0.002 0.000 0.234 42 G HA3 0.359 4.318 3.960 -0.002 0.000 0.234 42 G C 0.228 175.169 174.900 0.068 0.000 1.284 42 G CA 0.657 45.811 45.100 0.090 0.000 0.873 42 G HN 1.037 nan 8.290 nan 0.000 0.549 43 E N -0.286 119.949 120.200 0.058 0.000 3.070 43 E HA -0.292 4.057 4.350 -0.002 0.000 0.285 43 E C 1.723 178.345 176.600 0.036 0.000 0.972 43 E CA 0.768 57.196 56.400 0.047 0.000 0.915 43 E CB -1.494 28.235 29.700 0.048 0.000 1.466 43 E HN 0.662 nan 8.360 nan 0.000 0.432 44 S N -1.500 114.216 115.700 0.026 0.000 2.470 44 S HA 0.252 4.721 4.470 -0.002 0.000 0.225 44 S C 1.599 176.205 174.600 0.009 0.000 1.006 44 S CA 0.573 58.779 58.200 0.010 0.000 0.934 44 S CB 1.028 64.211 63.200 -0.029 0.000 0.778 44 S HN 0.850 nan 8.310 nan 0.000 0.517 45 G N 1.008 109.814 108.800 0.009 0.000 2.234 45 G HA2 -0.151 3.808 3.960 -0.002 0.000 0.153 45 G HA3 -0.151 3.808 3.960 -0.002 0.000 0.153 45 G C 0.649 175.556 174.900 0.012 0.000 1.013 45 G CA 0.080 45.190 45.100 0.016 0.000 0.712 45 G HN 0.394 nan 8.290 nan 0.000 0.491 46 K N 0.810 121.204 120.400 -0.010 0.000 1.991 46 K HA -0.059 4.260 4.320 -0.002 0.000 0.212 46 K C 2.553 179.146 176.600 -0.012 0.000 1.049 46 K CA 1.862 58.132 56.287 -0.029 0.000 0.932 46 K CB -0.292 32.176 32.500 -0.053 0.000 0.717 46 K HN 0.254 nan 8.250 nan 0.000 0.441 47 S N 0.499 116.198 115.700 -0.000 0.000 2.419 47 S HA -0.100 4.368 4.470 -0.002 0.000 0.233 47 S C 1.948 176.548 174.600 -0.000 0.000 1.016 47 S CA 1.539 59.743 58.200 0.006 0.000 0.974 47 S CB -0.305 62.911 63.200 0.026 0.000 0.786 47 S HN 0.355 nan 8.310 nan 0.000 0.492 48 T N 2.763 117.314 114.554 -0.006 0.000 2.777 48 T HA 0.042 4.390 4.350 -0.002 0.000 0.266 48 T C 1.713 176.395 174.700 -0.030 0.000 1.040 48 T CA 0.762 62.847 62.100 -0.025 0.000 1.141 48 T CB -0.235 68.615 68.868 -0.031 0.000 0.868 48 T HN 0.251 nan 8.240 nan 0.000 0.444 49 I N 1.446 122.013 120.570 -0.006 0.000 2.264 49 I HA -0.119 4.049 4.170 -0.002 0.000 0.248 49 I C 2.521 178.591 176.117 -0.079 0.000 1.111 49 I CA 1.077 62.374 61.300 -0.005 0.000 1.382 49 I CB -1.356 36.691 38.000 0.077 0.000 1.060 49 I HN 0.137 nan 8.210 nan 0.000 0.418 50 V N 1.161 121.038 119.914 -0.061 0.000 2.407 50 V HA -0.254 3.865 4.120 -0.002 0.000 0.248 50 V C 2.481 178.514 176.094 -0.102 0.000 1.055 50 V CA 1.568 63.816 62.300 -0.086 0.000 1.049 50 V CB -0.761 31.038 31.823 -0.041 0.000 0.662 50 V HN 0.417 nan 8.190 nan 0.000 0.455 51 K N -0.333 120.042 120.400 -0.042 0.000 2.097 51 K HA -0.173 4.145 4.320 -0.002 0.000 0.206 51 K C 2.239 178.814 176.600 -0.041 0.000 1.049 51 K CA 1.121 57.421 56.287 0.022 0.000 0.933 51 K CB -0.234 32.294 32.500 0.047 0.000 0.717 51 K HN 0.448 nan 8.250 nan 0.000 0.442 52 Q N 0.050 119.782 119.800 -0.114 0.000 2.167 52 Q HA -0.043 4.296 4.340 -0.002 0.000 0.202 52 Q C 2.068 177.890 176.000 -0.298 0.000 0.970 52 Q CA 0.936 56.637 55.803 -0.170 0.000 0.855 52 Q CB -0.058 28.587 28.738 -0.156 0.000 0.911 52 Q HN 0.339 nan 8.270 nan 0.000 0.438 53 M N 0.495 119.854 119.600 -0.402 0.000 2.159 53 M HA -0.130 4.348 4.480 -0.002 0.000 0.263 53 M C 2.053 178.053 176.300 -0.499 0.000 1.063 53 M CA 1.313 56.219 55.300 -0.655 0.000 1.110 53 M CB -0.847 31.142 32.600 -1.017 0.000 1.374 53 M HN 0.109 nan 8.290 nan 0.000 0.411 54 K N 0.683 120.883 120.400 -0.334 0.000 2.057 54 K HA -0.100 4.218 4.320 -0.002 0.000 0.207 54 K C 1.891 178.354 176.600 -0.230 0.000 1.049 54 K CA 1.185 57.310 56.287 -0.270 0.000 0.931 54 K CB -0.050 32.276 32.500 -0.291 0.000 0.714 54 K HN 0.229 nan 8.250 nan 0.000 0.440 55 I N 0.760 121.232 120.570 -0.165 0.000 2.202 55 I HA -0.262 3.907 4.170 -0.002 0.000 0.242 55 I C 2.170 178.159 176.117 -0.214 0.000 1.091 55 I CA 1.212 62.442 61.300 -0.118 0.000 1.368 55 I CB -0.122 37.844 38.000 -0.056 0.000 1.058 55 I HN 0.165 nan 8.210 nan 0.000 0.410 56 I N -0.476 119.887 120.570 -0.346 0.000 2.500 56 I HA -0.213 3.955 4.170 -0.002 0.000 0.252 56 I C 1.517 177.214 176.117 -0.700 0.000 1.142 56 I CA 1.377 62.347 61.300 -0.550 0.000 1.451 56 I CB -0.228 37.317 38.000 -0.759 0.000 1.093 56 I HN 0.257 nan 8.210 nan 0.000 0.430 57 H N -0.555 118.310 119.070 -0.343 0.000 2.784 57 H HA 0.291 4.846 4.556 -0.002 0.000 0.273 57 H C -0.172 175.082 175.328 -0.123 0.000 1.112 57 H CA 0.029 55.928 56.048 -0.248 0.000 1.162 57 H CB 0.612 30.149 29.762 -0.374 0.000 1.586 57 H HN 0.159 nan 8.280 nan 0.000 0.548 58 E N 0.325 120.481 120.200 -0.073 0.000 4.230 58 E HA 0.149 4.498 4.350 -0.002 0.000 0.218 58 E C -0.270 176.281 176.600 -0.081 0.000 1.140 58 E CA 0.465 56.836 56.400 -0.049 0.000 1.405 58 E CB 0.613 30.277 29.700 -0.060 0.000 1.193 58 E HN 0.510 nan 8.360 nan 0.000 0.423 59 D N 0.644 121.004 120.400 -0.066 0.000 2.845 59 D HA -0.195 4.444 4.640 -0.002 0.000 0.229 59 D C 0.788 177.050 176.300 -0.064 0.000 1.170 59 D CA 1.376 55.343 54.000 -0.055 0.000 0.717 59 D CB -1.945 38.836 40.800 -0.032 0.000 1.073 59 D HN 0.869 nan 8.370 nan 0.000 0.424 60 G N -1.911 106.835 108.800 -0.090 0.000 2.645 60 G HA2 0.053 4.011 3.960 -0.002 0.000 0.239 60 G HA3 0.053 4.011 3.960 -0.002 0.000 0.239 60 G C -0.093 174.739 174.900 -0.113 0.000 1.331 60 G CA -0.092 44.980 45.100 -0.047 0.000 0.890 60 G HN 1.297 nan 8.290 nan 0.000 0.572 61 Y N 1.495 121.753 120.300 -0.071 0.000 2.320 61 Y HA 0.522 5.071 4.550 -0.001 0.000 0.334 61 Y C 1.412 177.288 175.900 -0.040 0.000 1.055 61 Y CA 0.180 58.247 58.100 -0.055 0.000 1.143 61 Y CB 1.614 40.027 38.460 -0.079 0.000 1.193 61 Y HN 0.896 nan 8.280 nan 0.000 0.477 62 S N 1.021 116.767 115.700 0.077 0.000 2.608 62 S HA 0.039 4.507 4.470 -0.002 0.000 0.261 62 S C 1.197 175.834 174.600 0.061 0.000 1.314 62 S CA -0.388 57.840 58.200 0.047 0.000 0.992 62 S CB 1.129 64.341 63.200 0.019 0.000 0.935 62 S HN 0.896 nan 8.310 nan 0.000 0.564 63 E N 0.547 120.762 120.200 0.025 0.000 2.051 63 E HA -0.229 4.120 4.350 -0.002 0.000 0.192 63 E C 1.013 177.618 176.600 0.009 0.000 0.991 63 E CA 1.622 58.025 56.400 0.005 0.000 0.799 63 E CB -0.284 29.410 29.700 -0.010 0.000 0.748 63 E HN 0.723 nan 8.360 nan 0.000 0.449 64 D N 0.730 121.139 120.400 0.014 0.000 2.092 64 D HA -0.193 4.445 4.640 -0.002 0.000 0.193 64 D C 1.827 178.156 176.300 0.047 0.000 0.994 64 D CA 1.256 55.265 54.000 0.015 0.000 0.828 64 D CB -0.363 40.442 40.800 0.009 0.000 0.963 64 D HN 0.332 nan 8.370 nan 0.000 0.450 65 E N -0.168 120.086 120.200 0.090 0.000 2.114 65 E HA -0.207 4.142 4.350 -0.002 0.000 0.199 65 E C 2.309 179.069 176.600 0.267 0.000 1.008 65 E CA 1.142 57.658 56.400 0.192 0.000 0.810 65 E CB -0.105 29.745 29.700 0.249 0.000 0.739 65 E HN 0.292 nan 8.360 nan 0.000 0.456 66 C N 0.614 120.007 119.300 0.154 0.000 2.446 66 C HA -0.075 4.383 4.460 -0.002 0.000 0.277 66 C C 2.369 177.376 174.990 0.028 0.000 1.275 66 C CA 0.422 59.479 59.018 0.066 0.000 1.727 66 C CB -0.580 27.132 27.740 -0.047 0.000 2.010 66 C HN 0.390 nan 8.230 nan 0.000 0.486 67 K N 0.531 120.919 120.400 -0.021 0.000 2.103 67 K HA -0.220 4.099 4.320 -0.002 0.000 0.207 67 K C 2.089 178.656 176.600 -0.055 0.000 1.048 67 K CA 1.427 57.670 56.287 -0.072 0.000 0.930 67 K CB -0.282 32.182 32.500 -0.060 0.000 0.716 67 K HN 0.634 nan 8.250 nan 0.000 0.444 68 Q N -0.567 119.224 119.800 -0.014 0.000 2.226 68 Q HA -0.156 4.182 4.340 -0.002 0.000 0.204 68 Q C 1.278 177.169 176.000 -0.180 0.000 0.975 68 Q CA 1.296 57.045 55.803 -0.090 0.000 0.866 68 Q CB -0.028 28.650 28.738 -0.099 0.000 0.915 68 Q HN 0.439 nan 8.270 nan 0.000 0.440 69 Y N 0.475 120.722 120.300 -0.089 0.000 2.546 69 Y HA -0.024 4.524 4.550 -0.003 0.000 0.287 69 Y C 2.138 177.948 175.900 -0.150 0.000 1.158 69 Y CA 0.422 58.461 58.100 -0.101 0.000 1.307 69 Y CB 0.116 38.514 38.460 -0.102 0.000 1.036 69 Y HN -0.013 nan 8.280 nan 0.000 0.532 70 K N 0.165 120.508 120.400 -0.095 0.000 2.044 70 K HA -0.214 4.105 4.320 -0.002 0.000 0.210 70 K C 2.209 178.598 176.600 -0.351 0.000 1.049 70 K CA 1.681 57.812 56.287 -0.261 0.000 0.927 70 K CB -0.549 31.776 32.500 -0.291 0.000 0.713 70 K HN 0.264 nan 8.250 nan 0.000 0.443 71 V N 0.751 120.544 119.914 -0.201 0.000 2.490 71 V HA -0.177 3.941 4.120 -0.002 0.000 0.250 71 V C 2.022 178.073 176.094 -0.072 0.000 1.061 71 V CA 1.649 63.881 62.300 -0.113 0.000 1.064 71 V CB 0.085 31.866 31.823 -0.070 0.000 0.670 71 V HN 0.221 nan 8.190 nan 0.000 0.461 72 V N -0.487 119.379 119.914 -0.080 0.000 2.453 72 V HA -0.136 3.982 4.120 -0.002 0.000 0.247 72 V C 2.465 178.521 176.094 -0.063 0.000 1.048 72 V CA 1.803 64.083 62.300 -0.034 0.000 1.049 72 V CB -0.210 31.626 31.823 0.021 0.000 0.672 72 V HN 0.441 nan 8.190 nan 0.000 0.457 73 V N -0.888 118.955 119.914 -0.118 0.000 2.343 73 V HA -0.240 3.878 4.120 -0.002 0.000 0.247 73 V C 2.340 178.307 176.094 -0.211 0.000 1.051 73 V CA 1.880 63.996 62.300 -0.307 0.000 1.036 73 V CB -0.796 30.910 31.823 -0.196 0.000 0.654 73 V HN 0.463 nan 8.190 nan 0.000 0.451 74 Y N 0.234 120.438 120.300 -0.161 0.000 2.163 74 Y HA -0.155 4.394 4.550 -0.002 0.000 0.288 74 Y C 2.975 178.795 175.900 -0.133 0.000 1.136 74 Y CA 1.130 59.143 58.100 -0.145 0.000 1.147 74 Y CB -1.304 37.111 38.460 -0.076 0.000 0.987 74 Y HN 0.241 nan 8.280 nan 0.000 0.509 75 S N 0.064 115.803 115.700 0.065 0.000 2.353 75 S HA -0.221 4.247 4.470 -0.002 0.000 0.222 75 S C 1.943 176.538 174.600 -0.008 0.000 1.035 75 S CA 1.670 59.883 58.200 0.021 0.000 1.025 75 S CB -0.508 62.702 63.200 0.018 0.000 0.902 75 S HN 0.588 nan 8.310 nan 0.000 0.440 76 N N -0.343 118.331 118.700 -0.042 0.000 2.069 76 N HA -0.116 4.622 4.740 -0.002 0.000 0.191 76 N C 1.729 177.223 175.510 -0.026 0.000 1.031 76 N CA 1.851 54.887 53.050 -0.023 0.000 0.852 76 N CB -0.340 38.116 38.487 -0.052 0.000 1.018 76 N HN 0.430 nan 8.380 nan 0.000 0.423 77 T N 1.717 116.198 114.554 -0.123 0.000 2.674 77 T HA -0.088 4.261 4.350 -0.002 0.000 0.265 77 T C 2.052 176.699 174.700 -0.088 0.000 1.039 77 T CA 0.853 62.893 62.100 -0.100 0.000 1.150 77 T CB -0.272 68.507 68.868 -0.148 0.000 0.864 77 T HN 0.179 nan 8.240 nan 0.000 0.427 78 I N 1.013 121.534 120.570 -0.082 0.000 2.163 78 I HA -0.209 3.959 4.170 -0.002 0.000 0.243 78 I C 2.899 178.983 176.117 -0.055 0.000 1.085 78 I CA 1.156 62.404 61.300 -0.087 0.000 1.347 78 I CB -0.356 37.599 38.000 -0.075 0.000 1.044 78 I HN 0.189 nan 8.210 nan 0.000 0.408 79 Q N 0.268 120.061 119.800 -0.011 0.000 2.124 79 Q HA -0.137 4.202 4.340 -0.002 0.000 0.202 79 Q C 2.428 178.456 176.000 0.047 0.000 0.977 79 Q CA 1.504 57.324 55.803 0.028 0.000 0.850 79 Q CB -0.491 28.278 28.738 0.050 0.000 0.901 79 Q HN 0.440 nan 8.270 nan 0.000 0.429 80 S N 1.107 116.832 115.700 0.042 0.000 2.353 80 S HA -0.147 4.321 4.470 -0.002 0.000 0.222 80 S C 1.922 176.562 174.600 0.066 0.000 1.035 80 S CA 1.108 59.352 58.200 0.074 0.000 1.025 80 S CB -0.317 62.917 63.200 0.057 0.000 0.902 80 S HN 0.274 nan 8.310 nan 0.000 0.440 81 I N 1.950 122.511 120.570 -0.015 0.000 2.286 81 I HA -0.103 4.065 4.170 -0.002 0.000 0.248 81 I C 1.854 177.978 176.117 0.011 0.000 1.115 81 I CA 1.051 62.347 61.300 -0.006 0.000 1.392 81 I CB -0.402 37.551 38.000 -0.079 0.000 1.065 81 I HN 0.271 nan 8.210 nan 0.000 0.418 82 I N 0.266 120.816 120.570 -0.033 0.000 2.208 82 I HA -0.329 3.840 4.170 -0.002 0.000 0.245 82 I C 2.567 178.741 176.117 0.094 0.000 1.097 82 I CA 1.308 62.595 61.300 -0.022 0.000 1.363 82 I CB -0.629 37.367 38.000 -0.006 0.000 1.051 82 I HN 0.299 nan 8.210 nan 0.000 0.413 83 A N 1.143 124.025 122.820 0.103 0.000 1.883 83 A HA -0.213 4.106 4.320 -0.002 0.000 0.217 83 A C 2.251 179.838 177.584 0.005 0.000 1.186 83 A CA 1.665 53.769 52.037 0.112 0.000 0.624 83 A CB -0.825 18.300 19.000 0.208 0.000 0.822 83 A HN 0.389 nan 8.150 nan 0.000 0.444 84 I N -0.178 120.449 120.570 0.095 0.000 2.142 84 I HA -0.234 3.935 4.170 -0.002 0.000 0.240 84 I C 2.225 178.334 176.117 -0.012 0.000 1.078 84 I CA 0.894 62.235 61.300 0.069 0.000 1.343 84 I CB -0.343 37.828 38.000 0.285 0.000 1.046 84 I HN 0.232 nan 8.210 nan 0.000 0.405 85 I N 0.840 121.460 120.570 0.083 0.000 2.127 85 I HA -0.290 3.878 4.170 -0.002 0.000 0.241 85 I C 2.659 178.831 176.117 0.091 0.000 1.075 85 I CA 1.672 63.054 61.300 0.136 0.000 1.334 85 I CB -1.393 36.735 38.000 0.213 0.000 1.040 85 I HN 0.242 nan 8.210 nan 0.000 0.405 86 R N 0.456 121.019 120.500 0.105 0.000 2.117 86 R HA -0.185 4.154 4.340 -0.002 0.000 0.243 86 R C 2.293 178.539 176.300 -0.090 0.000 1.143 86 R CA 1.750 57.875 56.100 0.042 0.000 0.968 86 R CB -0.404 29.927 30.300 0.052 0.000 0.863 86 R HN 0.433 nan 8.270 nan 0.000 0.444 87 A N 0.566 123.237 122.820 -0.248 0.000 1.969 87 A HA -0.128 4.190 4.320 -0.002 0.000 0.218 87 A C 2.104 179.561 177.584 -0.211 0.000 1.169 87 A CA 1.053 52.862 52.037 -0.380 0.000 0.635 87 A CB -0.337 18.015 19.000 -1.081 0.000 0.810 87 A HN 0.196 nan 8.150 nan 0.000 0.445 88 M N -0.473 119.026 119.600 -0.168 0.000 2.082 88 M HA -0.168 4.310 4.480 -0.002 0.000 0.258 88 M C 2.341 178.565 176.300 -0.127 0.000 1.069 88 M CA 1.646 56.857 55.300 -0.148 0.000 1.102 88 M CB -0.811 31.660 32.600 -0.214 0.000 1.336 88 M HN 0.516 nan 8.290 nan 0.000 0.404 89 G N 0.596 109.332 108.800 -0.106 0.000 2.480 89 G HA2 -0.226 3.732 3.960 -0.002 0.000 0.216 89 G HA3 -0.226 3.732 3.960 -0.002 0.000 0.216 89 G C 1.554 176.420 174.900 -0.057 0.000 1.200 89 G CA 0.820 45.874 45.100 -0.076 0.000 0.782 89 G HN 0.418 nan 8.290 nan 0.000 0.554 90 R N 0.052 120.519 120.500 -0.054 0.000 2.103 90 R HA 0.007 4.345 4.340 -0.002 0.000 0.242 90 R C 2.390 178.678 176.300 -0.021 0.000 1.142 90 R CA 1.038 57.119 56.100 -0.032 0.000 0.960 90 R CB -0.584 29.700 30.300 -0.027 0.000 0.858 90 R HN 0.353 nan 8.270 nan 0.000 0.439 91 L N 0.778 121.984 121.223 -0.028 0.000 2.591 91 L HA 0.097 4.435 4.340 -0.002 0.000 0.228 91 L C -0.081 176.779 176.870 -0.018 0.000 1.133 91 L CA 0.092 54.929 54.840 -0.006 0.000 0.880 91 L CB -0.144 41.925 42.059 0.015 0.000 1.033 91 L HN 0.138 nan 8.230 nan 0.000 0.450 92 K N 1.345 121.723 120.400 -0.037 0.000 3.585 92 K HA -0.135 4.183 4.320 -0.002 0.000 0.275 92 K C -0.769 175.801 176.600 -0.051 0.000 1.026 92 K CA 0.474 56.736 56.287 -0.042 0.000 0.800 92 K CB -1.517 30.969 32.500 -0.023 0.000 1.401 92 K HN 0.275 nan 8.250 nan 0.000 0.453 93 I N 0.388 120.906 120.570 -0.086 0.000 2.545 93 I HA 0.334 4.503 4.170 -0.002 0.000 0.292 93 I C -0.033 175.970 176.117 -0.189 0.000 1.040 93 I CA -0.979 60.261 61.300 -0.101 0.000 1.068 93 I CB 2.004 39.956 38.000 -0.079 0.000 1.251 93 I HN 0.072 nan 8.210 nan 0.000 0.424 94 D N 3.990 124.294 120.400 -0.160 0.000 2.269 94 D HA 0.426 5.064 4.640 -0.002 0.000 0.244 94 D C -0.550 175.645 176.300 -0.174 0.000 0.992 94 D CA -0.281 53.597 54.000 -0.204 0.000 0.894 94 D CB 1.872 42.631 40.800 -0.069 0.000 1.248 94 D HN 0.033 nan 8.370 nan 0.000 0.468 95 F N 0.534 120.496 119.950 0.020 0.000 2.553 95 F HA 0.157 4.683 4.527 -0.003 0.000 0.356 95 F C 1.960 177.766 175.800 0.010 0.000 1.142 95 F CA -0.024 57.986 58.000 0.018 0.000 1.322 95 F CB 0.323 39.334 39.000 0.019 0.000 1.126 95 F HN 0.438 nan 8.300 nan 0.000 0.599 96 G N 1.224 110.153 108.800 0.215 0.000 2.446 96 G HA2 -0.120 3.838 3.960 -0.002 0.000 0.217 96 G HA3 -0.120 3.838 3.960 -0.002 0.000 0.217 96 G C 0.144 175.100 174.900 0.095 0.000 1.168 96 G CA 0.503 45.669 45.100 0.110 0.000 0.771 96 G HN 0.524 nan 8.290 nan 0.000 0.551 97 E N -0.108 120.151 120.200 0.098 0.000 2.187 97 E HA 0.532 4.881 4.350 -0.002 0.000 0.268 97 E C 0.738 177.372 176.600 0.057 0.000 0.896 97 E CA -0.306 56.125 56.400 0.052 0.000 0.766 97 E CB 1.768 31.471 29.700 0.006 0.000 1.142 97 E HN 0.053 nan 8.360 nan 0.000 0.408 98 A N 2.629 125.485 122.820 0.059 0.000 2.076 98 A HA -0.158 4.160 4.320 -0.002 0.000 0.220 98 A C 1.953 179.528 177.584 -0.014 0.000 1.160 98 A CA 1.945 54.020 52.037 0.063 0.000 0.653 98 A CB -0.388 18.645 19.000 0.055 0.000 0.801 98 A HN 0.642 nan 8.150 nan 0.000 0.455 99 A N -0.553 122.240 122.820 -0.046 0.000 2.121 99 A HA -0.089 4.230 4.320 -0.002 0.000 0.218 99 A C 2.062 179.544 177.584 -0.170 0.000 1.154 99 A CA 0.980 52.968 52.037 -0.081 0.000 0.679 99 A CB -0.348 18.617 19.000 -0.059 0.000 0.795 99 A HN 0.416 nan 8.150 nan 0.000 0.458 100 R N -0.239 120.085 120.500 -0.293 0.000 2.148 100 R HA -0.001 4.338 4.340 -0.002 0.000 0.223 100 R C 2.320 178.181 176.300 -0.732 0.000 1.088 100 R CA 1.119 56.889 56.100 -0.550 0.000 0.985 100 R CB -1.091 28.728 30.300 -0.802 0.000 0.880 100 R HN 0.519 nan 8.270 nan 0.000 0.451 101 A N 2.075 124.541 122.820 -0.590 0.000 1.903 101 A HA -0.250 4.069 4.320 -0.002 0.000 0.219 101 A C 1.598 179.109 177.584 -0.122 0.000 1.191 101 A CA 2.150 54.044 52.037 -0.238 0.000 0.638 101 A CB -0.495 18.525 19.000 0.033 0.000 0.823 101 A HN 0.202 nan 8.150 nan 0.000 0.451 102 D N 0.280 120.614 120.400 -0.110 0.000 2.106 102 D HA -0.156 4.482 4.640 -0.002 0.000 0.191 102 D C 1.460 177.715 176.300 -0.075 0.000 0.997 102 D CA 1.716 55.677 54.000 -0.065 0.000 0.834 102 D CB -0.591 40.171 40.800 -0.063 0.000 0.956 102 D HN 0.457 nan 8.370 nan 0.000 0.448 103 D N 0.198 120.517 120.400 -0.135 0.000 2.117 103 D HA -0.071 4.567 4.640 -0.002 0.000 0.197 103 D C 2.029 178.263 176.300 -0.109 0.000 0.987 103 D CA 1.398 55.323 54.000 -0.126 0.000 0.829 103 D CB -0.477 40.228 40.800 -0.157 0.000 0.961 103 D HN 0.183 nan 8.370 nan 0.000 0.460 104 A N 1.038 123.779 122.820 -0.132 0.000 1.883 104 A HA -0.219 4.100 4.320 -0.002 0.000 0.217 104 A C 2.174 179.846 177.584 0.146 0.000 1.186 104 A CA 1.514 53.556 52.037 0.009 0.000 0.624 104 A CB -0.473 18.617 19.000 0.151 0.000 0.822 104 A HN 0.134 nan 8.150 nan 0.000 0.444 105 R N -1.385 119.215 120.500 0.167 0.000 2.092 105 R HA -0.131 4.208 4.340 -0.002 0.000 0.231 105 R C 2.429 178.829 176.300 0.168 0.000 1.119 105 R CA 1.447 57.694 56.100 0.245 0.000 0.970 105 R CB -0.263 30.118 30.300 0.135 0.000 0.864 105 R HN 0.580 nan 8.270 nan 0.000 0.440 106 Q N 1.069 120.898 119.800 0.049 0.000 2.226 106 Q HA -0.127 4.211 4.340 -0.002 0.000 0.204 106 Q C 1.858 177.837 176.000 -0.035 0.000 0.975 106 Q CA 1.040 56.846 55.803 0.006 0.000 0.866 106 Q CB -0.184 28.536 28.738 -0.029 0.000 0.915 106 Q HN 0.207 nan 8.270 nan 0.000 0.440 107 L N -0.622 120.536 121.223 -0.108 0.000 2.012 107 L HA -0.132 4.206 4.340 -0.002 0.000 0.210 107 L C 1.657 178.373 176.870 -0.258 0.000 1.073 107 L CA 1.895 56.583 54.840 -0.254 0.000 0.748 107 L CB -0.702 41.088 42.059 -0.449 0.000 0.891 107 L HN 0.262 nan 8.230 nan 0.000 0.431 108 F N -1.500 118.450 119.950 -0.001 0.000 2.206 108 F HA -0.100 4.425 4.527 -0.003 0.000 0.298 108 F C 2.368 178.166 175.800 -0.003 0.000 1.090 108 F CA 1.247 59.248 58.000 0.002 0.000 1.323 108 F CB -1.093 37.913 39.000 0.010 0.000 1.028 108 F HN -0.122 nan 8.300 nan 0.000 0.492 109 V N 0.553 120.563 119.914 0.160 0.000 2.255 109 V HA -0.298 3.821 4.120 -0.002 0.000 0.247 109 V C 2.292 178.410 176.094 0.040 0.000 1.051 109 V CA 1.845 64.195 62.300 0.083 0.000 1.018 109 V CB -0.706 31.149 31.823 0.054 0.000 0.641 109 V HN 0.323 nan 8.190 nan 0.000 0.445 110 L N -0.237 120.989 121.223 0.005 0.000 2.313 110 L HA 0.039 4.377 4.340 -0.002 0.000 0.214 110 L C 2.628 179.481 176.870 -0.029 0.000 1.119 110 L CA 0.912 55.738 54.840 -0.022 0.000 0.809 110 L CB -0.753 41.276 42.059 -0.050 0.000 0.933 110 L HN 0.330 nan 8.230 nan 0.000 0.449 111 A N 0.787 123.590 122.820 -0.028 0.000 1.933 111 A HA -0.103 4.216 4.320 -0.002 0.000 0.218 111 A C 2.402 179.995 177.584 0.016 0.000 1.175 111 A CA 1.725 53.749 52.037 -0.020 0.000 0.628 111 A CB -1.047 17.939 19.000 -0.023 0.000 0.814 111 A HN 0.412 nan 8.150 nan 0.000 0.444 112 G N -1.039 107.785 108.800 0.039 0.000 2.408 112 G HA2 -0.012 3.947 3.960 -0.002 0.000 0.217 112 G HA3 -0.012 3.947 3.960 -0.002 0.000 0.217 112 G C 1.731 176.644 174.900 0.022 0.000 1.150 112 G CA 1.339 46.462 45.100 0.039 0.000 0.776 112 G HN 0.517 nan 8.290 nan 0.000 0.542 113 S N 0.988 116.695 115.700 0.013 0.000 2.310 113 S HA 0.355 4.823 4.470 -0.002 0.000 0.205 113 S C 1.649 176.248 174.600 -0.002 0.000 1.020 113 S CA 0.237 58.440 58.200 0.005 0.000 0.939 113 S CB -0.432 62.769 63.200 0.001 0.000 0.919 113 S HN 0.535 nan 8.310 nan 0.000 0.501 114 A N 2.453 125.264 122.820 -0.015 0.000 2.517 114 A HA 0.222 4.541 4.320 -0.002 0.000 0.284 114 A C 0.220 177.797 177.584 -0.012 0.000 1.195 114 A CA 0.369 52.391 52.037 -0.025 0.000 0.873 114 A CB -0.555 18.411 19.000 -0.057 0.000 1.055 114 A HN 0.323 nan 8.150 nan 0.000 0.538 115 E N 1.853 122.057 120.200 0.006 0.000 2.264 115 E HA 0.413 4.761 4.350 -0.002 0.000 0.260 115 E C 0.103 176.730 176.600 0.045 0.000 0.961 115 E CA -0.652 55.762 56.400 0.022 0.000 0.834 115 E CB 0.656 30.367 29.700 0.018 0.000 1.230 115 E HN 0.725 nan 8.360 nan 0.000 0.412 116 E N -0.085 120.148 120.200 0.055 0.000 2.892 116 E HA 0.016 4.365 4.350 -0.002 0.000 0.273 116 E C -0.061 176.576 176.600 0.062 0.000 0.921 116 E CA 0.819 57.260 56.400 0.069 0.000 0.968 116 E CB 0.039 29.758 29.700 0.032 0.000 0.941 116 E HN 0.504 nan 8.360 nan 0.000 0.492 117 G N 2.825 111.673 108.800 0.081 0.000 4.804 117 G HA2 0.376 4.334 3.960 -0.002 0.000 0.310 117 G HA3 0.376 4.334 3.960 -0.002 0.000 0.310 117 G C -1.125 173.935 174.900 0.266 0.000 1.389 117 G CA -0.199 44.980 45.100 0.131 0.000 1.106 117 G HN 0.462 nan 8.290 nan 0.000 0.595 118 V N 1.213 121.280 119.914 0.256 0.000 2.623 118 V HA 0.694 4.812 4.120 -0.002 0.000 0.304 118 V C -0.731 175.356 176.094 -0.012 0.000 1.054 118 V CA -1.110 61.310 62.300 0.201 0.000 0.882 118 V CB 1.851 33.730 31.823 0.093 0.000 1.002 118 V HN 0.380 nan 8.190 nan 0.000 0.424 119 M N 7.230 126.662 119.600 -0.280 0.000 2.084 119 M HA 0.465 4.944 4.480 -0.002 0.000 0.351 119 M C 0.431 176.600 176.300 -0.218 0.000 1.240 119 M CA -0.168 54.877 55.300 -0.425 0.000 1.083 119 M CB 1.158 33.250 32.600 -0.847 0.000 1.593 119 M HN 0.959 nan 8.290 nan 0.000 0.463 120 T N 2.880 117.348 114.554 -0.144 0.000 2.802 120 T HA 0.309 4.657 4.350 -0.002 0.000 0.305 120 T C -2.091 172.548 174.700 -0.101 0.000 1.053 120 T CA -1.219 60.826 62.100 -0.092 0.000 1.058 120 T CB 0.332 69.160 68.868 -0.066 0.000 0.988 120 T HN 0.511 nan 8.240 nan 0.000 0.539 121 P HA -0.057 nan 4.420 nan 0.000 0.216 121 P C 1.465 178.723 177.300 -0.070 0.000 1.150 121 P CA 0.984 64.043 63.100 -0.067 0.000 0.837 121 P CB 0.052 31.725 31.700 -0.046 0.000 0.786 122 E N -0.688 119.474 120.200 -0.064 0.000 2.077 122 E HA -0.198 4.150 4.350 -0.002 0.000 0.193 122 E C 1.821 178.375 176.600 -0.077 0.000 0.989 122 E CA 0.844 57.208 56.400 -0.061 0.000 0.800 122 E CB -0.457 29.213 29.700 -0.050 0.000 0.746 122 E HN 0.026 nan 8.360 nan 0.000 0.452 123 L N 0.695 121.860 121.223 -0.096 0.000 2.056 123 L HA -0.028 4.310 4.340 -0.002 0.000 0.207 123 L C 2.250 179.041 176.870 -0.132 0.000 1.078 123 L CA 2.018 56.787 54.840 -0.119 0.000 0.749 123 L CB -0.748 41.226 42.059 -0.142 0.000 0.901 123 L HN 0.145 nan 8.230 nan 0.000 0.433 124 A N -0.448 122.287 122.820 -0.142 0.000 1.892 124 A HA -0.163 4.155 4.320 -0.002 0.000 0.218 124 A C 2.337 179.863 177.584 -0.097 0.000 1.188 124 A CA 1.839 53.793 52.037 -0.139 0.000 0.631 124 A CB -1.628 17.290 19.000 -0.136 0.000 0.822 124 A HN 0.529 nan 8.150 nan 0.000 0.447 125 G N -0.868 107.885 108.800 -0.079 0.000 2.408 125 G HA2 -0.063 3.895 3.960 -0.002 0.000 0.217 125 G HA3 -0.063 3.895 3.960 -0.002 0.000 0.217 125 G C 1.509 176.374 174.900 -0.058 0.000 1.150 125 G CA 1.137 46.202 45.100 -0.059 0.000 0.776 125 G HN 0.323 nan 8.290 nan 0.000 0.542 126 V N 1.194 121.065 119.914 -0.072 0.000 2.295 126 V HA -0.170 3.948 4.120 -0.002 0.000 0.246 126 V C 2.793 178.847 176.094 -0.067 0.000 1.049 126 V CA 1.687 63.942 62.300 -0.076 0.000 1.024 126 V CB -0.378 31.390 31.823 -0.092 0.000 0.648 126 V HN 0.397 nan 8.190 nan 0.000 0.447 127 I N -0.250 120.273 120.570 -0.079 0.000 2.315 127 I HA -0.238 3.931 4.170 -0.002 0.000 0.248 127 I C 2.746 178.867 176.117 0.007 0.000 1.117 127 I CA 1.635 62.896 61.300 -0.066 0.000 1.404 127 I CB -0.484 37.441 38.000 -0.126 0.000 1.071 127 I HN 0.213 nan 8.210 nan 0.000 0.419 128 K N 1.082 121.482 120.400 -0.001 0.000 1.985 128 K HA -0.136 4.183 4.320 -0.002 0.000 0.210 128 K C 2.222 178.869 176.600 0.078 0.000 1.047 128 K CA 1.508 57.829 56.287 0.057 0.000 0.932 128 K CB -0.434 32.072 32.500 0.011 0.000 0.716 128 K HN 0.334 nan 8.250 nan 0.000 0.439 129 R N -0.012 120.499 120.500 0.019 0.000 2.094 129 R HA -0.048 4.290 4.340 -0.002 0.000 0.239 129 R C 2.632 178.945 176.300 0.020 0.000 1.137 129 R CA 2.168 58.268 56.100 -0.001 0.000 0.943 129 R CB -0.760 29.517 30.300 -0.038 0.000 0.850 129 R HN 0.297 nan 8.270 nan 0.000 0.433 130 L N -0.519 120.723 121.223 0.031 0.000 2.043 130 L HA -0.242 4.096 4.340 -0.002 0.000 0.212 130 L C 2.471 179.447 176.870 0.175 0.000 1.075 130 L CA 1.396 56.280 54.840 0.074 0.000 0.752 130 L CB -0.513 41.586 42.059 0.067 0.000 0.891 130 L HN 0.500 nan 8.230 nan 0.000 0.432 131 W N 0.477 121.752 121.300 -0.042 0.000 2.402 131 W HA -0.193 4.466 4.660 -0.002 0.000 0.286 131 W C 2.444 178.929 176.519 -0.056 0.000 1.221 131 W CA 0.752 58.062 57.345 -0.059 0.000 1.257 131 W CB 0.089 29.496 29.460 -0.088 0.000 1.120 131 W HN -0.091 nan 8.180 nan 0.000 0.551 132 R N 0.118 120.576 120.500 -0.069 0.000 2.236 132 R HA -0.054 4.285 4.340 -0.002 0.000 0.208 132 R C -0.137 176.087 176.300 -0.127 0.000 1.036 132 R CA 0.776 56.773 56.100 -0.172 0.000 1.001 132 R CB -1.238 29.014 30.300 -0.080 0.000 0.896 132 R HN 0.254 nan 8.270 nan 0.000 0.464 133 D N -0.851 119.520 120.400 -0.049 0.000 2.424 133 D HA 0.172 4.811 4.640 -0.002 0.000 0.244 133 D C 1.462 177.762 176.300 -0.001 0.000 1.134 133 D CA 0.633 54.637 54.000 0.008 0.000 0.881 133 D CB 1.205 42.060 40.800 0.092 0.000 1.191 133 D HN 0.106 nan 8.370 nan 0.000 0.445 134 G N 2.420 111.226 108.800 0.010 0.000 2.421 134 G HA2 -0.125 3.834 3.960 -0.002 0.000 0.217 134 G HA3 -0.125 3.834 3.960 -0.002 0.000 0.217 134 G C 1.343 176.262 174.900 0.031 0.000 1.143 134 G CA 0.529 45.629 45.100 -0.000 0.000 0.784 134 G HN 0.604 nan 8.290 nan 0.000 0.541 135 G N 0.536 109.378 108.800 0.071 0.000 2.394 135 G HA2 -0.107 3.852 3.960 -0.002 0.000 0.215 135 G HA3 -0.107 3.852 3.960 -0.002 0.000 0.215 135 G C 1.747 176.688 174.900 0.068 0.000 1.165 135 G CA 1.084 46.215 45.100 0.053 0.000 0.784 135 G HN 0.274 nan 8.290 nan 0.000 0.535 136 V N 0.531 120.527 119.914 0.137 0.000 2.343 136 V HA -0.193 3.926 4.120 -0.002 0.000 0.247 136 V C 3.021 179.211 176.094 0.160 0.000 1.051 136 V CA 1.821 64.226 62.300 0.174 0.000 1.036 136 V CB -0.343 31.621 31.823 0.235 0.000 0.654 136 V HN 0.275 nan 8.190 nan 0.000 0.451 137 Q N -0.230 119.602 119.800 0.054 0.000 2.084 137 Q HA -0.129 4.210 4.340 -0.002 0.000 0.202 137 Q C 2.491 178.579 176.000 0.147 0.000 0.978 137 Q CA 1.886 57.704 55.803 0.025 0.000 0.844 137 Q CB -0.810 27.851 28.738 -0.128 0.000 0.898 137 Q HN 0.637 nan 8.270 nan 0.000 0.426 138 A N 0.562 123.436 122.820 0.090 0.000 1.884 138 A HA -0.270 4.049 4.320 -0.002 0.000 0.219 138 A C 2.551 180.209 177.584 0.123 0.000 1.197 138 A CA 1.903 53.990 52.037 0.083 0.000 0.637 138 A CB -1.372 17.656 19.000 0.046 0.000 0.827 138 A HN 0.541 nan 8.150 nan 0.000 0.450 139 C N -1.659 117.729 119.300 0.147 0.000 2.429 139 C HA -0.088 4.371 4.460 -0.002 0.000 0.277 139 C C 2.466 177.650 174.990 0.324 0.000 1.262 139 C CA 1.077 60.210 59.018 0.191 0.000 1.733 139 C CB -1.653 26.165 27.740 0.129 0.000 2.010 139 C HN 0.655 nan 8.230 nan 0.000 0.483 140 F N 2.165 122.245 119.950 0.216 0.000 2.120 140 F HA -0.131 4.395 4.527 -0.003 0.000 0.300 140 F C 2.351 178.246 175.800 0.159 0.000 1.095 140 F CA 2.297 60.451 58.000 0.258 0.000 1.249 140 F CB -0.689 38.469 39.000 0.263 0.000 0.995 140 F HN 0.184 nan 8.300 nan 0.000 0.480 141 S N 0.419 116.134 115.700 0.024 0.000 2.442 141 S HA -0.093 4.376 4.470 -0.002 0.000 0.236 141 S C 1.395 175.915 174.600 -0.134 0.000 1.007 141 S CA 0.855 58.981 58.200 -0.123 0.000 0.965 141 S CB -0.393 62.822 63.200 0.024 0.000 0.773 141 S HN 0.422 nan 8.310 nan 0.000 0.504 142 R N 1.310 121.786 120.500 -0.040 0.000 2.586 142 R HA 0.202 4.540 4.340 -0.002 0.000 0.306 142 R C 1.526 177.749 176.300 -0.128 0.000 1.079 142 R CA 0.364 56.445 56.100 -0.031 0.000 1.083 142 R CB -0.223 30.117 30.300 0.066 0.000 1.306 142 R HN 0.452 nan 8.270 nan 0.000 0.567 143 S N 1.548 117.040 115.700 -0.346 0.000 2.419 143 S HA -0.248 4.220 4.470 -0.002 0.000 0.235 143 S C 1.950 176.057 174.600 -0.823 0.000 1.019 143 S CA 0.971 58.647 58.200 -0.873 0.000 0.982 143 S CB -0.234 62.593 63.200 -0.623 0.000 0.789 143 S HN 0.487 nan 8.310 nan 0.000 0.490 144 R N 1.797 122.040 120.500 -0.428 0.000 2.200 144 R HA -0.023 4.316 4.340 -0.002 0.000 0.234 144 R C 1.683 177.852 176.300 -0.218 0.000 1.127 144 R CA 1.621 57.545 56.100 -0.293 0.000 0.989 144 R CB -0.794 29.379 30.300 -0.213 0.000 0.869 144 R HN 0.527 nan 8.270 nan 0.000 0.459 145 E N 0.168 120.261 120.200 -0.178 0.000 2.511 145 E HA -0.032 4.317 4.350 -0.002 0.000 0.196 145 E C -0.334 176.343 176.600 0.128 0.000 1.066 145 E CA 0.492 56.896 56.400 0.007 0.000 0.871 145 E CB 0.048 29.812 29.700 0.106 0.000 0.863 145 E HN 0.551 nan 8.360 nan 0.000 0.520 146 Y N -2.431 117.870 120.300 0.002 0.000 3.059 146 Y HA 0.434 4.983 4.550 -0.002 0.000 0.301 146 Y C -0.897 175.014 175.900 0.019 0.000 1.677 146 Y CA -1.470 56.640 58.100 0.017 0.000 1.079 146 Y CB 0.607 39.086 38.460 0.030 0.000 1.534 146 Y HN -0.385 nan 8.280 nan 0.000 0.473 147 Q N 1.920 121.848 119.800 0.212 0.000 2.425 147 Q HA 0.438 4.776 4.340 -0.002 0.000 0.254 147 Q C -1.770 174.323 176.000 0.156 0.000 1.032 147 Q CA -0.404 55.458 55.803 0.098 0.000 0.798 147 Q CB 2.058 30.862 28.738 0.110 0.000 1.210 147 Q HN 0.691 nan 8.270 nan 0.000 0.491 148 L N 3.099 124.343 121.223 0.035 0.000 2.333 148 L HA 0.403 4.742 4.340 -0.002 0.000 0.280 148 L C -0.271 176.649 176.870 0.085 0.000 1.004 148 L CA -0.335 54.573 54.840 0.115 0.000 0.820 148 L CB 1.278 43.389 42.059 0.086 0.000 1.247 148 L HN 0.389 nan 8.230 nan 0.000 0.416 149 N N 3.544 122.316 118.700 0.120 0.000 2.293 149 N HA -0.103 4.636 4.740 -0.002 0.000 0.253 149 N C 0.314 175.886 175.510 0.103 0.000 1.248 149 N CA 0.283 53.398 53.050 0.109 0.000 0.845 149 N CB 0.695 39.264 38.487 0.137 0.000 1.073 149 N HN 0.667 nan 8.380 nan 0.000 0.464 150 D N 1.114 121.556 120.400 0.070 0.000 2.158 150 D HA -0.110 4.529 4.640 -0.002 0.000 0.197 150 D C 0.863 177.203 176.300 0.067 0.000 0.995 150 D CA 1.463 55.497 54.000 0.056 0.000 0.846 150 D CB 0.079 40.896 40.800 0.027 0.000 0.941 150 D HN 0.397 nan 8.370 nan 0.000 0.456 151 S N 0.188 115.920 115.700 0.054 0.000 2.603 151 S HA 0.169 4.637 4.470 -0.002 0.000 0.220 151 S C 1.826 176.479 174.600 0.089 0.000 0.967 151 S CA 0.261 58.452 58.200 -0.015 0.000 0.920 151 S CB 0.383 63.505 63.200 -0.130 0.000 0.773 151 S HN 0.295 nan 8.310 nan 0.000 0.529 152 A N 2.566 125.480 122.820 0.157 0.000 1.859 152 A HA -0.206 4.112 4.320 -0.002 0.000 0.218 152 A C 2.390 179.955 177.584 -0.032 0.000 1.209 152 A CA 2.373 54.480 52.037 0.118 0.000 0.639 152 A CB -1.329 17.782 19.000 0.186 0.000 0.835 152 A HN 0.666 nan 8.150 nan 0.000 0.450 153 S N -1.963 113.786 115.700 0.081 0.000 2.423 153 S HA -0.205 4.264 4.470 -0.002 0.000 0.231 153 S C 1.888 176.498 174.600 0.017 0.000 1.014 153 S CA 1.429 59.644 58.200 0.024 0.000 0.965 153 S CB -0.790 62.594 63.200 0.306 0.000 0.785 153 S HN 0.664 nan 8.310 nan 0.000 0.495 154 Y N 1.432 121.669 120.300 -0.105 0.000 2.114 154 Y HA -0.171 4.378 4.550 -0.002 0.000 0.284 154 Y C 2.021 177.789 175.900 -0.221 0.000 1.143 154 Y CA 1.799 59.778 58.100 -0.201 0.000 1.135 154 Y CB -0.628 37.617 38.460 -0.360 0.000 0.980 154 Y HN 0.221 nan 8.280 nan 0.000 0.499 155 Y N -0.062 120.241 120.300 0.005 0.000 2.153 155 Y HA -0.168 4.381 4.550 -0.003 0.000 0.289 155 Y C 2.429 178.149 175.900 -0.301 0.000 1.127 155 Y CA 1.497 59.515 58.100 -0.137 0.000 1.131 155 Y CB -0.963 37.487 38.460 -0.017 0.000 0.995 155 Y HN 0.105 nan 8.280 nan 0.000 0.505 156 L N -0.061 120.982 121.223 -0.301 0.000 2.083 156 L HA -0.245 4.093 4.340 -0.002 0.000 0.209 156 L C 1.719 178.286 176.870 -0.506 0.000 1.083 156 L CA 1.248 55.644 54.840 -0.740 0.000 0.752 156 L CB -0.513 40.501 42.059 -1.742 0.000 0.899 156 L HN 0.256 nan 8.230 nan 0.000 0.433 157 N N -0.643 117.954 118.700 -0.172 0.000 2.571 157 N HA -0.124 4.615 4.740 -0.002 0.000 0.189 157 N C 0.537 176.020 175.510 -0.045 0.000 1.154 157 N CA 0.861 53.974 53.050 0.104 0.000 0.907 157 N CB -0.012 38.554 38.487 0.131 0.000 0.977 157 N HN 0.285 nan 8.380 nan 0.000 0.449 158 D N -0.055 120.255 120.400 -0.150 0.000 2.623 158 D HA 0.091 4.729 4.640 -0.002 0.000 0.252 158 D C 1.354 177.570 176.300 -0.141 0.000 1.294 158 D CA -0.286 53.614 54.000 -0.167 0.000 0.824 158 D CB 0.475 41.097 40.800 -0.298 0.000 1.070 158 D HN 0.023 nan 8.370 nan 0.000 0.487 159 L N 0.632 121.780 121.223 -0.125 0.000 2.046 159 L HA -0.110 4.229 4.340 -0.002 0.000 0.208 159 L C 1.763 178.556 176.870 -0.129 0.000 1.077 159 L CA 1.805 56.561 54.840 -0.141 0.000 0.747 159 L CB -0.127 41.853 42.059 -0.132 0.000 0.896 159 L HN -0.056 nan 8.230 nan 0.000 0.432 160 D N -0.824 119.523 120.400 -0.088 0.000 2.116 160 D HA -0.280 4.359 4.640 -0.002 0.000 0.193 160 D C 2.388 178.641 176.300 -0.079 0.000 0.998 160 D CA 1.580 55.537 54.000 -0.071 0.000 0.836 160 D CB -0.059 40.715 40.800 -0.043 0.000 0.951 160 D HN 0.263 nan 8.370 nan 0.000 0.449 161 R N 0.226 120.674 120.500 -0.087 0.000 2.070 161 R HA -0.091 4.247 4.340 -0.002 0.000 0.233 161 R C 2.622 178.811 176.300 -0.185 0.000 1.137 161 R CA 1.748 57.804 56.100 -0.073 0.000 0.945 161 R CB -0.490 29.784 30.300 -0.044 0.000 0.845 161 R HN 0.467 nan 8.270 nan 0.000 0.430 162 I N -0.611 119.732 120.570 -0.379 0.000 2.546 162 I HA -0.081 4.088 4.170 -0.002 0.000 0.255 162 I C 1.750 177.596 176.117 -0.450 0.000 1.163 162 I CA 1.583 62.327 61.300 -0.926 0.000 1.457 162 I CB -0.367 37.216 38.000 -0.695 0.000 1.092 162 I HN 0.127 nan 8.210 nan 0.000 0.434 163 S N 0.141 115.706 115.700 -0.225 0.000 2.515 163 S HA 0.021 4.490 4.470 -0.002 0.000 0.231 163 S C 0.999 175.573 174.600 -0.044 0.000 0.987 163 S CA -0.089 58.011 58.200 -0.166 0.000 0.936 163 S CB -0.561 62.531 63.200 -0.179 0.000 0.766 163 S HN 0.485 nan 8.310 nan 0.000 0.528 164 Q N 2.362 122.167 119.800 0.009 0.000 2.315 164 Q HA 0.139 4.477 4.340 -0.002 0.000 0.289 164 Q C 1.501 177.595 176.000 0.155 0.000 1.044 164 Q CA 0.586 56.434 55.803 0.075 0.000 0.920 164 Q CB 0.849 29.645 28.738 0.097 0.000 1.214 164 Q HN 0.573 nan 8.270 nan 0.000 0.392 165 S N 1.799 117.565 115.700 0.110 0.000 2.402 165 S HA -0.180 4.288 4.470 -0.002 0.000 0.229 165 S C 0.983 175.663 174.600 0.133 0.000 1.021 165 S CA 1.209 59.483 58.200 0.124 0.000 0.974 165 S CB -0.151 63.091 63.200 0.071 0.000 0.800 165 S HN 0.721 nan 8.310 nan 0.000 0.484 166 N N 0.589 119.357 118.700 0.114 0.000 2.421 166 N HA -0.020 4.718 4.740 -0.002 0.000 0.201 166 N C -0.185 175.392 175.510 0.112 0.000 1.198 166 N CA -0.508 52.595 53.050 0.088 0.000 0.838 166 N CB -1.020 37.504 38.487 0.060 0.000 1.011 166 N HN 0.642 nan 8.380 nan 0.000 0.463 167 Y N 1.400 121.723 120.300 0.037 0.000 2.436 167 Y HA 0.381 4.930 4.550 -0.002 0.000 0.336 167 Y C -0.420 175.476 175.900 -0.006 0.000 1.049 167 Y CA -1.104 57.013 58.100 0.028 0.000 1.294 167 Y CB 0.335 38.836 38.460 0.068 0.000 1.179 167 Y HN 0.011 nan 8.280 nan 0.000 0.520 168 I N 9.795 130.053 120.570 -0.521 0.000 2.362 168 I HA 0.316 4.485 4.170 -0.002 0.000 0.289 168 I C -2.210 173.409 176.117 -0.831 0.000 0.994 168 I CA -2.332 58.600 61.300 -0.612 0.000 1.158 168 I CB 1.449 39.295 38.000 -0.256 0.000 1.315 168 I HN 0.542 nan 8.210 nan 0.000 0.451 169 P HA 0.032 nan 4.420 nan 0.000 0.266 169 P C -0.044 177.150 177.300 -0.176 0.000 1.195 169 P CA -0.058 62.784 63.100 -0.430 0.000 0.768 169 P CB 0.382 31.959 31.700 -0.206 0.000 0.838 170 T N -0.896 113.640 114.554 -0.030 0.000 2.824 170 T HA 0.154 4.502 4.350 -0.002 0.000 0.277 170 T C 1.221 175.862 174.700 -0.099 0.000 0.975 170 T CA -0.406 61.673 62.100 -0.035 0.000 0.966 170 T CB 0.542 69.430 68.868 0.033 0.000 1.054 170 T HN 0.346 nan 8.240 nan 0.000 0.533 171 Q N -0.399 119.329 119.800 -0.120 0.000 2.135 171 Q HA -0.198 4.141 4.340 -0.002 0.000 0.204 171 Q C 2.346 178.219 176.000 -0.213 0.000 0.981 171 Q CA 1.635 57.308 55.803 -0.217 0.000 0.856 171 Q CB -0.212 28.441 28.738 -0.142 0.000 0.902 171 Q HN 0.750 nan 8.270 nan 0.000 0.425 172 Q N 1.114 120.851 119.800 -0.106 0.000 2.084 172 Q HA -0.183 4.156 4.340 -0.002 0.000 0.202 172 Q C 1.225 177.149 176.000 -0.126 0.000 0.978 172 Q CA 1.806 57.544 55.803 -0.108 0.000 0.844 172 Q CB -0.125 28.610 28.738 -0.004 0.000 0.898 172 Q HN 0.290 nan 8.270 nan 0.000 0.426 173 D N -0.802 119.626 120.400 0.046 0.000 2.116 173 D HA -0.155 4.483 4.640 -0.002 0.000 0.193 173 D C 1.893 178.206 176.300 0.021 0.000 0.998 173 D CA 1.572 55.694 54.000 0.203 0.000 0.836 173 D CB -0.344 40.652 40.800 0.328 0.000 0.951 173 D HN 0.173 nan 8.370 nan 0.000 0.449 174 V N 0.826 120.606 119.914 -0.223 0.000 2.261 174 V HA -0.225 3.893 4.120 -0.002 0.000 0.246 174 V C 2.660 178.489 176.094 -0.441 0.000 1.047 174 V CA 1.221 63.196 62.300 -0.541 0.000 1.015 174 V CB -0.519 30.697 31.823 -1.012 0.000 0.642 174 V HN 0.199 nan 8.190 nan 0.000 0.446 175 L N -0.543 120.455 121.223 -0.375 0.000 2.127 175 L HA -0.161 4.178 4.340 -0.002 0.000 0.211 175 L C 2.705 179.443 176.870 -0.221 0.000 1.089 175 L CA 1.338 56.012 54.840 -0.276 0.000 0.757 175 L CB -0.488 41.428 42.059 -0.238 0.000 0.899 175 L HN 0.235 nan 8.230 nan 0.000 0.434 176 R N -0.208 120.137 120.500 -0.259 0.000 2.236 176 R HA 0.012 4.350 4.340 -0.002 0.000 0.208 176 R C 1.017 177.302 176.300 -0.024 0.000 1.036 176 R CA 0.667 56.587 56.100 -0.300 0.000 1.001 176 R CB -0.885 28.953 30.300 -0.770 0.000 0.896 176 R HN 0.449 nan 8.270 nan 0.000 0.464 177 T N 0.029 114.640 114.554 0.095 0.000 2.903 177 T HA 0.179 4.528 4.350 -0.002 0.000 0.314 177 T C 0.240 175.019 174.700 0.133 0.000 1.078 177 T CA -0.591 61.632 62.100 0.205 0.000 1.114 177 T CB 1.128 70.113 68.868 0.196 0.000 0.987 177 T HN -0.060 nan 8.240 nan 0.000 0.548 178 R N 1.555 122.143 120.500 0.147 0.000 2.337 178 R HA 0.596 4.935 4.340 -0.002 0.000 0.319 178 R C -1.823 174.535 176.300 0.097 0.000 0.954 178 R CA -0.863 55.301 56.100 0.108 0.000 0.840 178 R CB 0.545 30.910 30.300 0.108 0.000 1.164 178 R HN 0.611 nan 8.270 nan 0.000 0.472 179 V N 5.092 125.060 119.914 0.090 0.000 2.525 179 V HA 0.380 4.498 4.120 -0.002 0.000 0.299 179 V C -0.438 175.696 176.094 0.066 0.000 1.034 179 V CA -1.020 61.325 62.300 0.075 0.000 0.863 179 V CB 1.852 33.723 31.823 0.080 0.000 0.999 179 V HN 0.707 nan 8.190 nan 0.000 0.423 180 K N 2.896 123.331 120.400 0.058 0.000 2.339 180 K HA 0.335 4.653 4.320 -0.002 0.000 0.286 180 K C 0.004 176.638 176.600 0.057 0.000 1.050 180 K CA -0.096 56.226 56.287 0.059 0.000 0.956 180 K CB 0.611 33.145 32.500 0.057 0.000 0.990 180 K HN 0.766 nan 8.250 nan 0.000 0.475 181 T N 3.043 117.635 114.554 0.063 0.000 2.794 181 T HA 0.097 4.445 4.350 -0.002 0.000 0.296 181 T C -0.153 174.592 174.700 0.075 0.000 0.949 181 T CA -0.342 61.796 62.100 0.064 0.000 1.101 181 T CB 1.201 70.108 68.868 0.065 0.000 0.905 181 T HN 0.583 nan 8.240 nan 0.000 0.516 182 T N 2.092 116.686 114.554 0.067 0.000 2.848 182 T HA 0.635 4.983 4.350 -0.002 0.000 0.285 182 T C 0.487 175.232 174.700 0.074 0.000 0.995 182 T CA 0.801 62.946 62.100 0.074 0.000 0.970 182 T CB 0.412 69.314 68.868 0.057 0.000 0.976 182 T HN 1.101 nan 8.240 nan 0.000 0.441 183 G N 4.016 112.877 108.800 0.101 0.000 2.481 183 G HA2 -0.083 3.876 3.960 -0.002 0.000 0.230 183 G HA3 -0.083 3.876 3.960 -0.002 0.000 0.230 183 G C -0.966 174.004 174.900 0.116 0.000 1.210 183 G CA -0.175 44.984 45.100 0.098 0.000 0.936 183 G HN 1.006 nan 8.290 nan 0.000 0.583 184 I N 0.186 120.805 120.570 0.082 0.000 2.571 184 I HA 0.524 4.692 4.170 -0.002 0.000 0.289 184 I C -0.485 175.650 176.117 0.030 0.000 1.115 184 I CA -0.931 60.421 61.300 0.086 0.000 1.045 184 I CB 2.195 40.276 38.000 0.136 0.000 1.238 184 I HN 0.435 nan 8.210 nan 0.000 0.424 185 V N 5.059 124.968 119.914 -0.008 0.000 2.531 185 V HA 0.393 4.511 4.120 -0.002 0.000 0.301 185 V C -0.325 175.642 176.094 -0.211 0.000 1.034 185 V CA -0.611 61.638 62.300 -0.086 0.000 0.865 185 V CB 2.125 33.914 31.823 -0.057 0.000 0.995 185 V HN 0.719 nan 8.190 nan 0.000 0.424 186 E N 2.430 122.420 120.200 -0.350 0.000 2.166 186 E HA 0.653 5.001 4.350 -0.002 0.000 0.275 186 E C -0.967 175.311 176.600 -0.538 0.000 0.941 186 E CA -0.355 55.645 56.400 -0.667 0.000 0.784 186 E CB 1.589 30.786 29.700 -0.838 0.000 1.115 186 E HN 0.787 nan 8.360 nan 0.000 0.399 187 T N 2.786 117.045 114.554 -0.492 0.000 2.908 187 T HA 0.405 4.754 4.350 -0.002 0.000 0.290 187 T C -0.985 173.541 174.700 -0.291 0.000 1.034 187 T CA -0.724 61.188 62.100 -0.313 0.000 1.010 187 T CB 1.050 69.873 68.868 -0.074 0.000 1.068 187 T HN 0.444 nan 8.240 nan 0.000 0.481 188 H N 1.044 120.120 119.070 0.010 0.000 2.589 188 H HA 0.612 5.167 4.556 -0.002 0.000 0.335 188 H C -0.808 174.630 175.328 0.184 0.000 1.019 188 H CA -0.944 55.098 56.048 -0.010 0.000 1.213 188 H CB 1.123 30.928 29.762 0.073 0.000 1.472 188 H HN 0.658 nan 8.280 nan 0.000 0.508 189 F N -0.469 119.589 119.950 0.179 0.000 2.715 189 F HA 0.753 5.279 4.527 -0.002 0.000 0.318 189 F C -1.264 174.713 175.800 0.295 0.000 1.141 189 F CA -0.926 57.181 58.000 0.179 0.000 0.950 189 F CB 1.523 40.544 39.000 0.035 0.000 1.374 189 F HN 0.239 nan 8.300 nan 0.000 0.477 190 T N 1.788 116.644 114.554 0.504 0.000 2.893 190 T HA 0.691 5.040 4.350 -0.002 0.000 0.293 190 T C -2.146 172.914 174.700 0.599 0.000 1.027 190 T CA -0.407 61.961 62.100 0.448 0.000 0.988 190 T CB 1.769 70.831 68.868 0.323 0.000 1.043 190 T HN 0.748 nan 8.240 nan 0.000 0.461 191 F N 2.654 122.831 119.950 0.379 0.000 2.651 191 F HA 0.342 4.867 4.527 -0.003 0.000 0.327 191 F C -0.510 175.487 175.800 0.329 0.000 1.133 191 F CA -1.374 56.844 58.000 0.363 0.000 1.076 191 F CB 1.031 40.195 39.000 0.273 0.000 1.315 191 F HN 0.646 nan 8.300 nan 0.000 0.499 192 K N 5.000 125.279 120.400 -0.201 0.000 3.156 192 K HA -0.219 4.100 4.320 -0.002 0.000 0.266 192 K C -0.530 176.015 176.600 -0.092 0.000 0.966 192 K CA 1.241 57.367 56.287 -0.269 0.000 0.719 192 K CB -1.224 30.946 32.500 -0.550 0.000 1.333 192 K HN 0.832 nan 8.250 nan 0.000 0.468 193 D N -0.883 119.520 120.400 0.004 0.000 2.689 193 D HA -0.213 4.426 4.640 -0.002 0.000 0.237 193 D C -0.362 175.922 176.300 -0.025 0.000 1.148 193 D CA 1.277 55.279 54.000 0.004 0.000 0.656 193 D CB -0.741 40.047 40.800 -0.019 0.000 1.050 193 D HN 0.407 nan 8.370 nan 0.000 0.426 194 L N 0.562 121.781 121.223 -0.006 0.000 2.409 194 L HA 0.268 4.606 4.340 -0.002 0.000 0.272 194 L C -0.241 176.561 176.870 -0.113 0.000 0.980 194 L CA -1.096 53.650 54.840 -0.155 0.000 0.826 194 L CB 1.787 43.607 42.059 -0.399 0.000 1.268 194 L HN -0.045 nan 8.230 nan 0.000 0.407 195 Y N 4.006 124.145 120.300 -0.268 0.000 2.613 195 Y HA 0.282 4.831 4.550 -0.001 0.000 0.354 195 Y C -0.643 175.072 175.900 -0.308 0.000 1.063 195 Y CA -0.867 57.108 58.100 -0.208 0.000 1.384 195 Y CB -0.162 38.204 38.460 -0.157 0.000 1.199 195 Y HN 0.241 nan 8.280 nan 0.000 0.517 196 F N 4.710 124.351 119.950 -0.516 0.000 2.438 196 F HA 0.354 4.880 4.527 -0.002 0.000 0.360 196 F C 0.762 176.132 175.800 -0.716 0.000 1.118 196 F CA -0.024 57.550 58.000 -0.709 0.000 1.164 196 F CB 0.282 38.475 39.000 -1.345 0.000 1.131 196 F HN 0.482 nan 8.300 nan 0.000 0.527 197 K N 5.796 126.010 120.400 -0.310 0.000 2.263 197 K HA 0.530 4.849 4.320 -0.002 0.000 0.282 197 K C -0.587 176.080 176.600 0.112 0.000 1.089 197 K CA -0.522 55.722 56.287 -0.071 0.000 0.907 197 K CB 0.840 33.370 32.500 0.051 0.000 1.148 197 K HN 0.807 nan 8.250 nan 0.000 0.470 198 M N 2.706 122.311 119.600 0.010 0.000 2.336 198 M HA 0.754 5.233 4.480 -0.002 0.000 0.342 198 M C -1.662 174.595 176.300 -0.071 0.000 1.128 198 M CA -0.756 54.616 55.300 0.120 0.000 1.016 198 M CB 0.770 33.485 32.600 0.192 0.000 1.665 198 M HN 0.509 nan 8.290 nan 0.000 0.445 199 F N 2.711 122.652 119.950 -0.014 0.000 2.449 199 F HA 0.386 4.911 4.527 -0.004 0.000 0.342 199 F C -0.458 175.298 175.800 -0.073 0.000 1.127 199 F CA -0.766 57.206 58.000 -0.045 0.000 0.975 199 F CB 1.367 40.342 39.000 -0.041 0.000 1.146 199 F HN 0.464 nan 8.300 nan 0.000 0.444 200 D N 3.224 123.647 120.400 0.039 0.000 2.308 200 D HA 0.548 5.186 4.640 -0.002 0.000 0.242 200 D C -1.065 175.236 176.300 0.002 0.000 1.059 200 D CA -0.283 53.715 54.000 -0.004 0.000 0.830 200 D CB 1.691 42.481 40.800 -0.018 0.000 1.161 200 D HN 0.338 nan 8.370 nan 0.000 0.494 201 V N 0.871 120.759 119.914 -0.044 0.000 3.113 201 V HA 0.974 5.093 4.120 -0.002 0.000 0.316 201 V C 0.540 176.704 176.094 0.117 0.000 1.125 201 V CA -0.828 61.477 62.300 0.008 0.000 1.026 201 V CB 1.423 33.113 31.823 -0.222 0.000 1.080 201 V HN 0.510 nan 8.190 nan 0.000 0.444 202 G N 0.206 109.157 108.800 0.251 0.000 2.415 202 G HA2 0.496 4.455 3.960 -0.002 0.000 0.269 202 G HA3 0.496 4.455 3.960 -0.002 0.000 0.269 202 G C 0.704 175.854 174.900 0.418 0.000 1.209 202 G CA -0.044 45.211 45.100 0.259 0.000 0.835 202 G HN 1.506 nan 8.290 nan 0.000 0.534 203 G N 0.309 109.284 108.800 0.292 0.000 2.796 203 G HA2 0.134 4.093 3.960 -0.002 0.000 0.210 203 G HA3 0.134 4.093 3.960 -0.002 0.000 0.210 203 G C 0.767 175.769 174.900 0.171 0.000 1.146 203 G CA -0.079 45.217 45.100 0.327 0.000 0.779 203 G HN 0.547 nan 8.290 nan 0.000 0.535 204 Q N 0.091 119.959 119.800 0.114 0.000 2.474 204 Q HA 0.309 4.648 4.340 -0.002 0.000 0.256 204 Q C 1.620 177.616 176.000 -0.007 0.000 1.048 204 Q CA 0.095 55.932 55.803 0.055 0.000 0.922 204 Q CB 0.683 29.453 28.738 0.054 0.000 1.288 204 Q HN 0.195 nan 8.270 nan 0.000 0.484 205 R N 0.336 120.826 120.500 -0.017 0.000 2.096 205 R HA -0.232 4.107 4.340 -0.002 0.000 0.240 205 R C 2.154 178.410 176.300 -0.074 0.000 1.139 205 R CA 1.781 57.847 56.100 -0.058 0.000 0.952 205 R CB -0.519 29.767 30.300 -0.023 0.000 0.854 205 R HN 0.850 nan 8.270 nan 0.000 0.436 206 S N 0.843 116.525 115.700 -0.030 0.000 2.400 206 S HA -0.149 4.320 4.470 -0.002 0.000 0.232 206 S C 1.678 176.260 174.600 -0.030 0.000 1.025 206 S CA 1.110 59.298 58.200 -0.020 0.000 0.993 206 S CB -0.084 63.120 63.200 0.008 0.000 0.808 206 S HN 0.263 nan 8.310 nan 0.000 0.478 207 E N 1.351 121.534 120.200 -0.029 0.000 2.216 207 E HA 0.040 4.388 4.350 -0.002 0.000 0.192 207 E C 2.232 178.743 176.600 -0.149 0.000 0.988 207 E CA 0.418 56.822 56.400 0.007 0.000 0.834 207 E CB -0.255 29.522 29.700 0.129 0.000 0.772 207 E HN 0.659 nan 8.360 nan 0.000 0.479 208 R N 1.068 121.313 120.500 -0.424 0.000 2.189 208 R HA -0.046 4.292 4.340 -0.002 0.000 0.223 208 R C 2.196 178.214 176.300 -0.470 0.000 1.092 208 R CA 0.741 56.256 56.100 -0.975 0.000 0.989 208 R CB -0.111 29.609 30.300 -0.967 0.000 0.876 208 R HN 0.127 nan 8.270 nan 0.000 0.457 209 K N 1.181 121.460 120.400 -0.202 0.000 2.059 209 K HA -0.213 4.106 4.320 -0.002 0.000 0.212 209 K C 1.753 178.327 176.600 -0.043 0.000 1.050 209 K CA 1.710 57.947 56.287 -0.083 0.000 0.927 209 K CB -0.168 32.311 32.500 -0.035 0.000 0.714 209 K HN 0.161 nan 8.250 nan 0.000 0.447 210 K N -0.286 120.142 120.400 0.047 0.000 2.362 210 K HA -0.115 4.203 4.320 -0.002 0.000 0.200 210 K C 1.718 178.448 176.600 0.217 0.000 1.046 210 K CA 0.938 57.347 56.287 0.204 0.000 0.952 210 K CB -0.074 32.596 32.500 0.283 0.000 0.753 210 K HN 0.217 nan 8.250 nan 0.000 0.466 211 W N 1.166 122.381 121.300 -0.141 0.000 2.350 211 W HA -0.093 4.566 4.660 -0.002 0.000 0.289 211 W C 1.802 177.670 176.519 -1.085 0.000 1.215 211 W CA 0.091 57.226 57.345 -0.351 0.000 1.236 211 W CB -0.762 28.654 29.460 -0.072 0.000 1.130 211 W HN 0.069 nan 8.180 nan 0.000 0.541 212 I N -0.046 120.082 120.570 -0.735 0.000 2.530 212 I HA -0.326 3.842 4.170 -0.002 0.000 0.257 212 I C 2.288 178.090 176.117 -0.525 0.000 1.179 212 I CA 1.386 62.187 61.300 -0.832 0.000 1.440 212 I CB -0.262 37.513 38.000 -0.375 0.000 1.087 212 I HN -0.035 nan 8.210 nan 0.000 0.440 213 H N -0.066 118.850 119.070 -0.257 0.000 2.545 213 H HA -0.046 4.509 4.556 -0.002 0.000 0.282 213 H C 1.529 176.783 175.328 -0.122 0.000 1.020 213 H CA 1.298 57.273 56.048 -0.122 0.000 1.243 213 H CB -0.165 29.574 29.762 -0.037 0.000 1.377 213 H HN 0.596 nan 8.280 nan 0.000 0.581 214 C N -1.857 117.372 119.300 -0.118 0.000 2.994 214 C HA 0.348 4.806 4.460 -0.002 0.000 0.250 214 C C 1.254 176.240 174.990 -0.007 0.000 1.814 214 C CA -0.848 58.057 59.018 -0.188 0.000 1.730 214 C CB -1.606 25.916 27.740 -0.363 0.000 3.258 214 C HN 0.011 nan 8.230 nan 0.000 0.472 215 F N 1.793 121.758 119.950 0.025 0.000 2.569 215 F HA 0.233 4.758 4.527 -0.003 0.000 0.295 215 F C 1.478 177.332 175.800 0.091 0.000 1.115 215 F CA 0.312 58.411 58.000 0.165 0.000 1.450 215 F CB -0.366 38.775 39.000 0.234 0.000 1.107 215 F HN 0.385 nan 8.300 nan 0.000 0.563 216 E N 0.358 120.660 120.200 0.171 0.000 2.344 216 E HA 0.363 4.711 4.350 -0.002 0.000 0.270 216 E C 1.066 177.700 176.600 0.056 0.000 1.021 216 E CA 0.679 57.127 56.400 0.080 0.000 0.887 216 E CB 0.291 30.008 29.700 0.029 0.000 0.997 216 E HN 0.392 nan 8.360 nan 0.000 0.429 217 G N 3.181 112.018 108.800 0.061 0.000 2.176 217 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.252 217 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.252 217 G C -0.063 174.863 174.900 0.043 0.000 1.024 217 G CA 0.119 45.244 45.100 0.043 0.000 0.755 217 G HN 0.535 nan 8.290 nan 0.000 0.507 218 V N 0.828 120.794 119.914 0.087 0.000 2.470 218 V HA 0.293 4.412 4.120 -0.002 0.000 0.276 218 V C 1.801 177.930 176.094 0.058 0.000 1.040 218 V CA 0.834 63.176 62.300 0.070 0.000 1.008 218 V CB 1.047 32.946 31.823 0.126 0.000 0.990 218 V HN 0.445 nan 8.190 nan 0.000 0.477 219 T N 3.653 118.221 114.554 0.024 0.000 2.735 219 T HA 0.179 4.527 4.350 -0.002 0.000 0.256 219 T C 0.610 175.317 174.700 0.012 0.000 1.042 219 T CA 1.314 63.422 62.100 0.012 0.000 1.147 219 T CB 0.134 68.993 68.868 -0.015 0.000 0.865 219 T HN 0.841 nan 8.240 nan 0.000 0.421 220 A N 0.144 122.968 122.820 0.006 0.000 2.515 220 A HA 0.743 5.062 4.320 -0.002 0.000 0.298 220 A C -1.398 176.160 177.584 -0.044 0.000 1.059 220 A CA -0.715 51.315 52.037 -0.011 0.000 0.698 220 A CB 1.188 20.183 19.000 -0.008 0.000 1.289 220 A HN 0.353 nan 8.150 nan 0.000 0.404 221 I N 1.921 122.441 120.570 -0.083 0.000 2.433 221 I HA 0.378 4.546 4.170 -0.002 0.000 0.292 221 I C -0.738 175.323 176.117 -0.095 0.000 1.001 221 I CA -0.338 60.887 61.300 -0.124 0.000 1.119 221 I CB 1.812 39.674 38.000 -0.231 0.000 1.289 221 I HN 0.499 nan 8.210 nan 0.000 0.438 222 I N 6.452 126.929 120.570 -0.155 0.000 2.306 222 I HA 0.214 4.382 4.170 -0.002 0.000 0.288 222 I C -0.604 175.397 176.117 -0.193 0.000 1.036 222 I CA -0.353 60.766 61.300 -0.302 0.000 1.221 222 I CB 0.550 38.213 38.000 -0.561 0.000 1.385 222 I HN 0.409 nan 8.210 nan 0.000 0.472 223 F N 6.679 126.525 119.950 -0.174 0.000 2.411 223 F HA 0.356 4.882 4.527 -0.003 0.000 0.355 223 F C 0.156 175.909 175.800 -0.078 0.000 1.117 223 F CA -0.260 57.712 58.000 -0.047 0.000 1.139 223 F CB 0.537 39.636 39.000 0.165 0.000 1.120 223 F HN 0.377 nan 8.300 nan 0.000 0.493 224 C N 6.068 125.153 119.300 -0.358 0.000 2.319 224 C HA 0.665 5.123 4.460 -0.002 0.000 0.335 224 C C -0.306 174.601 174.990 -0.139 0.000 1.274 224 C CA -0.941 57.986 59.018 -0.152 0.000 1.806 224 C CB 0.508 28.175 27.740 -0.121 0.000 2.329 224 C HN 0.560 nan 8.230 nan 0.000 0.524 225 V N 3.471 123.348 119.914 -0.061 0.000 2.407 225 V HA 0.532 4.651 4.120 -0.002 0.000 0.291 225 V C 0.412 176.469 176.094 -0.062 0.000 1.018 225 V CA -0.339 61.910 62.300 -0.086 0.000 0.842 225 V CB 1.531 33.117 31.823 -0.394 0.000 0.996 225 V HN 1.026 nan 8.190 nan 0.000 0.426 226 A N 5.346 128.169 122.820 0.004 0.000 2.457 226 A HA 0.412 4.731 4.320 -0.002 0.000 0.298 226 A C 1.218 178.830 177.584 0.047 0.000 1.288 226 A CA -0.135 51.921 52.037 0.032 0.000 0.956 226 A CB -0.173 18.857 19.000 0.051 0.000 1.135 226 A HN 0.941 nan 8.150 nan 0.000 0.535 227 L N 2.526 123.753 121.223 0.007 0.000 2.051 227 L HA -0.274 4.064 4.340 -0.002 0.000 0.214 227 L C 2.783 179.816 176.870 0.271 0.000 1.076 227 L CA 2.066 56.881 54.840 -0.042 0.000 0.758 227 L CB -0.330 41.549 42.059 -0.299 0.000 0.890 227 L HN 0.877 nan 8.230 nan 0.000 0.433 228 S N -1.932 113.953 115.700 0.309 0.000 2.555 228 S HA -0.116 4.353 4.470 -0.002 0.000 0.230 228 S C 1.146 175.804 174.600 0.096 0.000 0.978 228 S CA 0.815 59.215 58.200 0.334 0.000 0.934 228 S CB -0.358 62.963 63.200 0.201 0.000 0.766 228 S HN 0.354 nan 8.310 nan 0.000 0.533 229 D N 1.354 121.819 120.400 0.107 0.000 2.363 229 D HA 0.048 4.687 4.640 -0.002 0.000 0.226 229 D C 1.295 177.599 176.300 0.007 0.000 1.020 229 D CA 0.313 54.327 54.000 0.024 0.000 0.892 229 D CB -0.507 40.330 40.800 0.061 0.000 0.900 229 D HN 0.829 nan 8.370 nan 0.000 0.531 230 Y N 0.435 120.776 120.300 0.069 0.000 2.384 230 Y HA -0.135 4.414 4.550 -0.003 0.000 0.289 230 Y C 1.134 177.018 175.900 -0.027 0.000 1.152 230 Y CA 1.206 59.310 58.100 0.006 0.000 1.258 230 Y CB -0.403 38.103 38.460 0.076 0.000 0.979 230 Y HN -0.076 nan 8.280 nan 0.000 0.549 231 D N -0.093 120.059 120.400 -0.413 0.000 2.433 231 D HA 0.137 4.776 4.640 -0.002 0.000 0.211 231 D C 0.090 176.286 176.300 -0.174 0.000 1.114 231 D CA -0.100 53.745 54.000 -0.259 0.000 0.837 231 D CB -0.476 40.095 40.800 -0.381 0.000 0.984 231 D HN 0.415 nan 8.370 nan 0.000 0.505 232 L N 0.659 121.792 121.223 -0.149 0.000 2.387 232 L HA 0.597 4.936 4.340 -0.002 0.000 0.266 232 L C 0.326 177.176 176.870 -0.034 0.000 1.059 232 L CA -1.422 53.360 54.840 -0.097 0.000 0.801 232 L CB 1.838 43.843 42.059 -0.090 0.000 1.223 232 L HN -0.109 nan 8.230 nan 0.000 0.456 233 V N -0.789 119.115 119.914 -0.018 0.000 2.864 233 V HA 0.484 4.603 4.120 -0.002 0.000 0.314 233 V C -0.167 175.942 176.094 0.025 0.000 1.073 233 V CA -1.078 61.231 62.300 0.015 0.000 0.956 233 V CB 1.776 33.611 31.823 0.019 0.000 1.023 233 V HN 0.547 nan 8.190 nan 0.000 0.435 234 L N 3.022 124.270 121.223 0.041 0.000 2.525 234 L HA 0.236 4.575 4.340 -0.002 0.000 0.278 234 L C 1.933 178.829 176.870 0.043 0.000 1.218 234 L CA 0.600 55.468 54.840 0.046 0.000 0.878 234 L CB 0.876 42.967 42.059 0.053 0.000 1.127 234 L HN 1.013 nan 8.230 nan 0.000 0.492 235 A N 3.161 126.009 122.820 0.046 0.000 1.972 235 A HA -0.143 4.175 4.320 -0.002 0.000 0.219 235 A C 1.965 179.577 177.584 0.046 0.000 1.169 235 A CA 1.523 53.589 52.037 0.048 0.000 0.635 235 A CB -0.340 18.692 19.000 0.053 0.000 0.810 235 A HN 0.891 nan 8.150 nan 0.000 0.446 236 E N -0.685 119.540 120.200 0.043 0.000 2.435 236 E HA -0.036 4.313 4.350 -0.002 0.000 0.195 236 E C -0.652 175.968 176.600 0.033 0.000 1.029 236 E CA 0.813 57.235 56.400 0.037 0.000 0.865 236 E CB -0.004 29.717 29.700 0.034 0.000 0.833 236 E HN 0.407 nan 8.360 nan 0.000 0.510 237 D N 0.595 121.017 120.400 0.036 0.000 2.354 237 D HA 0.078 4.717 4.640 -0.002 0.000 0.230 237 D C -0.358 175.964 176.300 0.035 0.000 1.361 237 D CA -0.323 53.697 54.000 0.033 0.000 0.992 237 D CB 1.040 41.858 40.800 0.031 0.000 1.409 237 D HN -0.071 nan 8.370 nan 0.000 0.573 238 E N 1.591 121.812 120.200 0.034 0.000 2.512 238 E HA -0.021 4.327 4.350 -0.002 0.000 0.195 238 E C 0.512 177.131 176.600 0.032 0.000 1.083 238 E CA 0.316 56.737 56.400 0.035 0.000 0.873 238 E CB 0.610 30.333 29.700 0.039 0.000 0.897 238 E HN 0.436 nan 8.360 nan 0.000 0.514 239 E N 0.005 120.222 120.200 0.030 0.000 2.474 239 E HA 0.032 4.380 4.350 -0.002 0.000 0.194 239 E C 0.272 176.891 176.600 0.031 0.000 1.041 239 E CA 0.096 56.512 56.400 0.027 0.000 0.874 239 E CB 0.161 29.873 29.700 0.021 0.000 0.914 239 E HN 0.137 nan 8.360 nan 0.000 0.498 240 M N 2.309 121.932 119.600 0.039 0.000 2.149 240 M HA 0.174 4.652 4.480 -0.002 0.000 0.342 240 M C -0.369 175.973 176.300 0.071 0.000 1.068 240 M CA -0.528 54.804 55.300 0.054 0.000 0.991 240 M CB 0.935 33.569 32.600 0.056 0.000 1.596 240 M HN -0.253 nan 8.290 nan 0.000 0.439 241 N N 4.183 122.943 118.700 0.101 0.000 2.447 241 N HA 0.046 4.785 4.740 -0.002 0.000 0.263 241 N C 0.415 175.990 175.510 0.108 0.000 1.226 241 N CA 0.396 53.513 53.050 0.113 0.000 0.906 241 N CB 0.791 39.399 38.487 0.201 0.000 1.060 241 N HN 0.817 nan 8.380 nan 0.000 0.468 242 R N 2.604 123.145 120.500 0.068 0.000 2.091 242 R HA -0.196 4.143 4.340 -0.002 0.000 0.238 242 R C 1.826 178.187 176.300 0.102 0.000 1.136 242 R CA 1.561 57.709 56.100 0.080 0.000 0.959 242 R CB -0.240 30.095 30.300 0.058 0.000 0.856 242 R HN 0.600 nan 8.270 nan 0.000 0.437 243 M N 0.083 119.712 119.600 0.049 0.000 2.159 243 M HA -0.151 4.327 4.480 -0.002 0.000 0.263 243 M C 1.838 178.134 176.300 -0.007 0.000 1.063 243 M CA 1.748 57.072 55.300 0.040 0.000 1.110 243 M CB -0.280 32.272 32.600 -0.080 0.000 1.374 243 M HN 0.132 nan 8.290 nan 0.000 0.411 244 H N -1.009 118.090 119.070 0.049 0.000 2.389 244 H HA -0.101 4.454 4.556 -0.002 0.000 0.299 244 H C 2.024 177.388 175.328 0.060 0.000 1.081 244 H CA 1.848 57.911 56.048 0.026 0.000 1.345 244 H CB -0.368 29.398 29.762 0.006 0.000 1.393 244 H HN 0.487 nan 8.280 nan 0.000 0.520 245 E N 0.758 121.078 120.200 0.200 0.000 2.077 245 E HA -0.141 4.208 4.350 -0.002 0.000 0.193 245 E C 2.572 179.311 176.600 0.232 0.000 0.989 245 E CA 1.404 57.910 56.400 0.176 0.000 0.800 245 E CB -0.156 29.632 29.700 0.147 0.000 0.746 245 E HN 0.151 nan 8.360 nan 0.000 0.452 246 S N -1.024 114.849 115.700 0.289 0.000 2.368 246 S HA -0.149 4.319 4.470 -0.002 0.000 0.225 246 S C 1.969 176.866 174.600 0.495 0.000 1.030 246 S CA 1.529 60.020 58.200 0.485 0.000 0.999 246 S CB -0.243 63.283 63.200 0.544 0.000 0.844 246 S HN 0.336 nan 8.310 nan 0.000 0.459 247 M N 0.790 120.460 119.600 0.117 0.000 2.067 247 M HA -0.110 4.368 4.480 -0.002 0.000 0.260 247 M C 2.307 178.591 176.300 -0.027 0.000 1.069 247 M CA 1.621 56.723 55.300 -0.330 0.000 1.117 247 M CB -0.388 31.970 32.600 -0.402 0.000 1.334 247 M HN 0.233 nan 8.290 nan 0.000 0.407 248 K N 0.060 120.499 120.400 0.065 0.000 2.097 248 K HA -0.181 4.138 4.320 -0.002 0.000 0.206 248 K C 1.929 178.594 176.600 0.109 0.000 1.049 248 K CA 1.146 57.475 56.287 0.071 0.000 0.933 248 K CB -0.418 32.128 32.500 0.077 0.000 0.717 248 K HN 0.182 nan 8.250 nan 0.000 0.442 249 L N 0.657 122.010 121.223 0.216 0.000 2.027 249 L HA -0.126 4.213 4.340 -0.002 0.000 0.206 249 L C 2.094 179.112 176.870 0.248 0.000 1.074 249 L CA 1.468 56.492 54.840 0.307 0.000 0.745 249 L CB -0.617 41.742 42.059 0.500 0.000 0.898 249 L HN 0.058 nan 8.230 nan 0.000 0.433 250 F N 0.567 120.500 119.950 -0.027 0.000 2.134 250 F HA -0.237 4.289 4.527 -0.003 0.000 0.299 250 F C 2.321 177.967 175.800 -0.256 0.000 1.097 250 F CA 1.986 59.663 58.000 -0.538 0.000 1.264 250 F CB -0.513 38.197 39.000 -0.483 0.000 1.001 250 F HN 0.334 nan 8.300 nan 0.000 0.479 251 D N -0.530 119.787 120.400 -0.139 0.000 2.123 251 D HA -0.220 4.418 4.640 -0.002 0.000 0.196 251 D C 2.390 178.562 176.300 -0.213 0.000 0.992 251 D CA 1.677 55.562 54.000 -0.192 0.000 0.833 251 D CB -0.520 40.237 40.800 -0.072 0.000 0.954 251 D HN 0.321 nan 8.370 nan 0.000 0.455 252 S N -1.092 114.542 115.700 -0.111 0.000 2.353 252 S HA -0.110 4.359 4.470 -0.002 0.000 0.222 252 S C 2.000 176.541 174.600 -0.098 0.000 1.035 252 S CA 1.064 59.223 58.200 -0.067 0.000 1.025 252 S CB -0.250 62.973 63.200 0.038 0.000 0.902 252 S HN 0.230 nan 8.310 nan 0.000 0.440 253 I N 1.318 121.829 120.570 -0.099 0.000 2.162 253 I HA -0.106 4.062 4.170 -0.002 0.000 0.238 253 I C 2.868 178.830 176.117 -0.257 0.000 1.076 253 I CA 0.842 62.090 61.300 -0.088 0.000 1.353 253 I CB -2.017 35.949 38.000 -0.057 0.000 1.063 253 I HN 0.476 nan 8.210 nan 0.000 0.408 254 C N 2.366 121.293 119.300 -0.622 0.000 2.363 254 C HA -0.227 4.232 4.460 -0.002 0.000 0.274 254 C C 2.382 177.167 174.990 -0.342 0.000 1.183 254 C CA 1.543 60.160 59.018 -0.668 0.000 1.771 254 C CB -1.277 25.762 27.740 -1.168 0.000 2.059 254 C HN 0.531 nan 8.230 nan 0.000 0.455 255 N N 0.977 119.491 118.700 -0.310 0.000 2.383 255 N HA 0.028 4.767 4.740 -0.002 0.000 0.192 255 N C -0.012 175.333 175.510 -0.276 0.000 1.141 255 N CA 0.140 53.047 53.050 -0.238 0.000 0.851 255 N CB -0.672 37.691 38.487 -0.207 0.000 0.976 255 N HN 0.605 nan 8.380 nan 0.000 0.465 256 N N 2.021 120.543 118.700 -0.295 0.000 2.438 256 N HA -0.022 4.716 4.740 -0.002 0.000 0.267 256 N C 1.049 176.146 175.510 -0.688 0.000 1.222 256 N CA 0.241 52.957 53.050 -0.556 0.000 0.930 256 N CB 0.838 39.044 38.487 -0.470 0.000 1.083 256 N HN 0.192 nan 8.380 nan 0.000 0.476 257 K N 3.819 123.691 120.400 -0.881 0.000 2.585 257 K HA -0.096 4.222 4.320 -0.002 0.000 0.194 257 K C 1.140 177.465 176.600 -0.459 0.000 1.037 257 K CA 0.928 56.868 56.287 -0.579 0.000 0.964 257 K CB -0.617 31.637 32.500 -0.409 0.000 0.787 257 K HN 0.702 nan 8.250 nan 0.000 0.488 258 W N -1.371 119.684 121.300 -0.408 0.000 3.211 258 W HA 0.326 4.985 4.660 -0.001 0.000 0.292 258 W C -0.153 176.019 176.519 -0.578 0.000 1.268 258 W CA -0.557 56.480 57.345 -0.513 0.000 1.702 258 W CB -0.390 28.686 29.460 -0.640 0.000 1.092 258 W HN 0.220 nan 8.180 nan 0.000 0.643 259 F N 1.320 121.239 119.950 -0.052 0.000 2.925 259 F HA 0.148 4.673 4.527 -0.003 0.000 0.302 259 F C 1.839 177.593 175.800 -0.076 0.000 1.189 259 F CA -0.346 57.609 58.000 -0.075 0.000 1.346 259 F CB -1.073 37.840 39.000 -0.145 0.000 0.954 259 F HN -0.274 nan 8.300 nan 0.000 0.506 260 T N -2.672 111.906 114.554 0.041 0.000 2.668 260 T HA -0.126 4.222 4.350 -0.002 0.000 0.262 260 T C 1.066 175.793 174.700 0.044 0.000 1.045 260 T CA 0.953 63.062 62.100 0.015 0.000 1.152 260 T CB -0.213 68.648 68.868 -0.012 0.000 0.864 260 T HN 0.205 nan 8.240 nan 0.000 0.419 261 E N 2.489 122.722 120.200 0.054 0.000 2.594 261 E HA 0.229 4.578 4.350 -0.002 0.000 0.300 261 E C -0.684 175.962 176.600 0.077 0.000 1.568 261 E CA 0.076 56.509 56.400 0.055 0.000 1.811 261 E CB -0.344 29.382 29.700 0.043 0.000 1.458 261 E HN 0.436 nan 8.360 nan 0.000 0.470 262 T N 0.204 114.812 114.554 0.091 0.000 3.071 262 T HA 0.145 4.494 4.350 -0.002 0.000 0.311 262 T C -0.217 174.529 174.700 0.075 0.000 1.042 262 T CA -0.638 61.518 62.100 0.094 0.000 1.028 262 T CB 1.655 70.623 68.868 0.165 0.000 1.068 262 T HN -0.081 nan 8.240 nan 0.000 0.451 263 S N 3.441 119.179 115.700 0.065 0.000 2.488 263 S HA 0.240 4.709 4.470 -0.002 0.000 0.278 263 S C 0.391 175.043 174.600 0.087 0.000 1.259 263 S CA -0.595 57.670 58.200 0.107 0.000 1.061 263 S CB -0.088 63.141 63.200 0.049 0.000 0.910 263 S HN 0.459 nan 8.310 nan 0.000 0.491 264 I N 5.011 125.665 120.570 0.139 0.000 2.310 264 I HA 0.267 4.435 4.170 -0.002 0.000 0.287 264 I C -0.244 176.003 176.117 0.216 0.000 1.073 264 I CA -0.516 60.852 61.300 0.114 0.000 1.216 264 I CB -0.222 37.818 38.000 0.066 0.000 1.415 264 I HN 0.446 nan 8.210 nan 0.000 0.480 265 I N 6.566 127.234 120.570 0.164 0.000 2.395 265 I HA 0.188 4.357 4.170 -0.002 0.000 0.289 265 I C -0.029 176.178 176.117 0.151 0.000 1.023 265 I CA -0.344 61.069 61.300 0.188 0.000 1.350 265 I CB 1.172 39.206 38.000 0.057 0.000 1.409 265 I HN 0.292 nan 8.210 nan 0.000 0.507 266 L N 7.532 128.872 121.223 0.195 0.000 2.280 266 L HA 0.517 4.855 4.340 -0.002 0.000 0.287 266 L C -1.251 175.764 176.870 0.241 0.000 1.023 266 L CA -0.006 54.889 54.840 0.091 0.000 0.819 266 L CB 0.337 42.300 42.059 -0.160 0.000 1.212 266 L HN 0.210 nan 8.230 nan 0.000 0.420 267 F N 6.192 126.105 119.950 -0.062 0.000 2.350 267 F HA 0.349 4.874 4.527 -0.002 0.000 0.365 267 F C 0.080 175.754 175.800 -0.210 0.000 1.122 267 F CA -1.007 56.933 58.000 -0.100 0.000 1.139 267 F CB 0.664 39.636 39.000 -0.046 0.000 1.220 267 F HN 0.265 nan 8.300 nan 0.000 0.499 268 L N 4.444 125.542 121.223 -0.208 0.000 2.385 268 L HA 0.148 4.486 4.340 -0.002 0.000 0.285 268 L C 0.422 177.220 176.870 -0.119 0.000 1.125 268 L CA -0.184 54.467 54.840 -0.316 0.000 0.890 268 L CB -0.277 41.401 42.059 -0.634 0.000 1.251 268 L HN 0.471 nan 8.230 nan 0.000 0.445 269 N N 3.045 121.721 118.700 -0.039 0.000 2.458 269 N HA 0.246 4.985 4.740 -0.002 0.000 0.271 269 N C -0.056 175.485 175.510 0.052 0.000 1.210 269 N CA -0.413 52.653 53.050 0.025 0.000 0.978 269 N CB 0.711 39.231 38.487 0.055 0.000 1.206 269 N HN 0.352 nan 8.380 nan 0.000 0.536 270 K N -0.642 119.802 120.400 0.073 0.000 3.192 270 K HA -0.220 4.099 4.320 -0.002 0.000 0.278 270 K C 0.577 177.292 176.600 0.191 0.000 1.164 270 K CA 0.881 57.232 56.287 0.107 0.000 0.816 270 K CB -1.451 31.112 32.500 0.106 0.000 1.256 270 K HN 0.764 nan 8.250 nan 0.000 0.497 271 K N 0.682 121.205 120.400 0.206 0.000 2.152 271 K HA -0.223 4.096 4.320 -0.002 0.000 0.206 271 K C 1.404 178.171 176.600 0.279 0.000 1.048 271 K CA 2.071 58.566 56.287 0.347 0.000 0.933 271 K CB -0.156 32.566 32.500 0.370 0.000 0.721 271 K HN 0.417 nan 8.250 nan 0.000 0.447 272 D N 2.295 122.774 120.400 0.133 0.000 2.084 272 D HA -0.202 4.437 4.640 -0.002 0.000 0.196 272 D C 2.225 178.582 176.300 0.095 0.000 0.985 272 D CA 1.094 55.127 54.000 0.056 0.000 0.826 272 D CB -0.633 40.180 40.800 0.020 0.000 0.978 272 D HN 0.315 nan 8.370 nan 0.000 0.456 273 L N -0.751 120.548 121.223 0.127 0.000 2.079 273 L HA -0.114 4.224 4.340 -0.002 0.000 0.210 273 L C 2.712 179.699 176.870 0.194 0.000 1.081 273 L CA 1.019 55.936 54.840 0.129 0.000 0.752 273 L CB -0.582 41.545 42.059 0.114 0.000 0.896 273 L HN -0.056 nan 8.230 nan 0.000 0.433 274 F N 1.193 121.229 119.950 0.143 0.000 2.102 274 F HA -0.241 4.284 4.527 -0.002 0.000 0.298 274 F C 2.575 178.510 175.800 0.225 0.000 1.105 274 F CA 1.923 60.063 58.000 0.234 0.000 1.239 274 F CB -0.191 38.982 39.000 0.289 0.000 0.991 274 F HN 0.076 nan 8.300 nan 0.000 0.474 275 E N -0.117 120.196 120.200 0.188 0.000 2.160 275 E HA -0.283 4.066 4.350 -0.002 0.000 0.195 275 E C 2.166 178.730 176.600 -0.059 0.000 0.991 275 E CA 1.622 58.021 56.400 -0.002 0.000 0.810 275 E CB -0.246 29.340 29.700 -0.190 0.000 0.742 275 E HN 0.632 nan 8.360 nan 0.000 0.466 276 E N -0.035 120.153 120.200 -0.019 0.000 2.112 276 E HA -0.133 4.216 4.350 -0.002 0.000 0.190 276 E C 1.978 178.565 176.600 -0.022 0.000 0.979 276 E CA 0.564 56.957 56.400 -0.011 0.000 0.814 276 E CB 0.147 29.861 29.700 0.024 0.000 0.762 276 E HN 0.054 nan 8.360 nan 0.000 0.460 277 K N 0.492 120.878 120.400 -0.023 0.000 2.057 277 K HA -0.140 4.178 4.320 -0.002 0.000 0.206 277 K C 2.064 178.665 176.600 0.000 0.000 1.050 277 K CA 0.800 57.082 56.287 -0.008 0.000 0.935 277 K CB -0.070 32.454 32.500 0.040 0.000 0.715 277 K HN 0.052 nan 8.250 nan 0.000 0.439 278 I N 1.685 122.168 120.570 -0.145 0.000 2.614 278 I HA -0.198 3.971 4.170 -0.002 0.000 0.258 278 I C 1.206 177.279 176.117 -0.074 0.000 1.189 278 I CA 1.514 62.700 61.300 -0.190 0.000 1.462 278 I CB 0.014 37.688 38.000 -0.544 0.000 1.092 278 I HN 0.046 nan 8.210 nan 0.000 0.442 279 K N -0.249 120.119 120.400 -0.053 0.000 2.217 279 K HA -0.051 4.268 4.320 -0.002 0.000 0.202 279 K C 2.039 178.638 176.600 -0.002 0.000 1.051 279 K CA 1.153 57.428 56.287 -0.021 0.000 0.952 279 K CB -0.001 32.489 32.500 -0.017 0.000 0.736 279 K HN 0.324 nan 8.250 nan 0.000 0.453 280 R N -0.783 119.720 120.500 0.004 0.000 2.164 280 R HA 0.160 4.499 4.340 -0.002 0.000 0.198 280 R C 0.513 176.828 176.300 0.025 0.000 1.028 280 R CA 0.178 56.283 56.100 0.008 0.000 1.083 280 R CB 0.551 30.848 30.300 -0.006 0.000 1.026 280 R HN -0.148 nan 8.270 nan 0.000 0.514 281 S N 1.837 117.572 115.700 0.057 0.000 2.456 281 S HA 0.407 4.876 4.470 -0.002 0.000 0.316 281 S C -2.604 172.121 174.600 0.208 0.000 1.089 281 S CA -2.099 56.162 58.200 0.102 0.000 1.101 281 S CB 1.170 64.394 63.200 0.039 0.000 0.995 281 S HN -0.148 nan 8.310 nan 0.000 0.468 282 P HA 0.151 nan 4.420 nan 0.000 0.276 282 P C 0.714 178.131 177.300 0.194 0.000 1.230 282 P CA -0.517 62.667 63.100 0.140 0.000 0.776 282 P CB 0.601 32.363 31.700 0.103 0.000 0.888 283 L N 3.715 124.956 121.223 0.030 0.000 2.265 283 L HA -0.148 4.191 4.340 -0.002 0.000 0.215 283 L C 1.932 178.852 176.870 0.084 0.000 1.117 283 L CA 2.261 57.024 54.840 -0.128 0.000 0.782 283 L CB -1.403 40.433 42.059 -0.371 0.000 0.914 283 L HN 0.432 nan 8.230 nan 0.000 0.441 284 T N -3.654 110.997 114.554 0.161 0.000 2.977 284 T HA -0.182 4.166 4.350 -0.002 0.000 0.271 284 T C 1.913 176.698 174.700 0.141 0.000 1.105 284 T CA 1.408 63.613 62.100 0.175 0.000 1.116 284 T CB -0.777 68.179 68.868 0.146 0.000 0.878 284 T HN 0.399 nan 8.240 nan 0.000 0.509 285 I N 0.522 121.177 120.570 0.142 0.000 2.208 285 I HA -0.182 3.987 4.170 -0.002 0.000 0.245 285 I C 2.968 179.142 176.117 0.095 0.000 1.097 285 I CA 1.135 62.506 61.300 0.120 0.000 1.363 285 I CB -0.537 37.540 38.000 0.129 0.000 1.051 285 I HN 0.448 nan 8.210 nan 0.000 0.413 286 C N -0.183 119.155 119.300 0.064 0.000 2.576 286 C HA -0.072 4.387 4.460 -0.002 0.000 0.281 286 C C 1.078 175.928 174.990 -0.232 0.000 1.292 286 C CA 0.097 59.006 59.018 -0.182 0.000 1.697 286 C CB -0.564 26.937 27.740 -0.398 0.000 2.109 286 C HN 0.345 nan 8.230 nan 0.000 0.497 287 Y N 1.679 122.075 120.300 0.160 0.000 2.721 287 Y HA 0.324 4.873 4.550 -0.003 0.000 0.328 287 Y C -1.436 174.566 175.900 0.170 0.000 1.003 287 Y CA -2.016 56.202 58.100 0.197 0.000 1.275 287 Y CB 0.646 39.242 38.460 0.226 0.000 1.097 287 Y HN 0.339 nan 8.280 nan 0.000 0.514 288 P HA -0.179 nan 4.420 nan 0.000 0.221 288 P C 0.647 178.047 177.300 0.168 0.000 1.145 288 P CA 1.435 64.644 63.100 0.182 0.000 0.795 288 P CB 0.580 32.363 31.700 0.138 0.000 0.775 289 E N -1.268 119.058 120.200 0.210 0.000 2.435 289 E HA -0.077 4.272 4.350 -0.002 0.000 0.195 289 E C 0.427 177.101 176.600 0.122 0.000 1.029 289 E CA -0.144 56.350 56.400 0.156 0.000 0.865 289 E CB -0.554 29.251 29.700 0.175 0.000 0.833 289 E HN 0.369 nan 8.360 nan 0.000 0.510 290 Y N 2.996 123.281 120.300 -0.026 0.000 2.697 290 Y HA -0.061 4.488 4.550 -0.002 0.000 0.349 290 Y C 1.297 177.094 175.900 -0.171 0.000 1.120 290 Y CA 0.222 58.165 58.100 -0.260 0.000 1.468 290 Y CB 0.345 38.520 38.460 -0.475 0.000 1.182 290 Y HN -0.142 nan 8.280 nan 0.000 0.525 291 T N 1.540 115.759 114.554 -0.559 0.000 3.129 291 T HA 0.274 4.622 4.350 -0.002 0.000 0.251 291 T C 1.020 175.303 174.700 -0.695 0.000 1.117 291 T CA 0.173 61.988 62.100 -0.474 0.000 1.034 291 T CB -0.308 68.415 68.868 -0.242 0.000 0.968 291 T HN 0.700 nan 8.240 nan 0.000 0.526 292 G N 1.754 109.689 108.800 -1.443 0.000 2.588 292 G HA2 0.451 4.410 3.960 -0.002 0.000 0.278 292 G HA3 0.451 4.410 3.960 -0.002 0.000 0.278 292 G C 0.106 174.664 174.900 -0.570 0.000 1.307 292 G CA -0.240 44.275 45.100 -0.975 0.000 1.016 292 G HN 0.570 nan 8.290 nan 0.000 0.503 293 S N -0.936 114.683 115.700 -0.135 0.000 2.645 293 S HA 0.211 4.680 4.470 -0.002 0.000 0.266 293 S C 0.201 174.884 174.600 0.138 0.000 1.258 293 S CA -0.766 57.431 58.200 -0.004 0.000 0.990 293 S CB 1.044 64.249 63.200 0.007 0.000 0.967 293 S HN 0.439 nan 8.310 nan 0.000 0.556 294 N N 2.180 120.928 118.700 0.079 0.000 3.271 294 N HA 0.214 4.953 4.740 -0.002 0.000 0.303 294 N C -0.383 175.136 175.510 0.015 0.000 1.415 294 N CA -0.095 52.986 53.050 0.053 0.000 1.159 294 N CB 0.490 38.994 38.487 0.029 0.000 1.432 294 N HN 0.838 nan 8.380 nan 0.000 0.521 295 T N -3.400 111.177 114.554 0.038 0.000 2.932 295 T HA 0.213 4.561 4.350 -0.002 0.000 0.289 295 T C 1.144 175.889 174.700 0.075 0.000 1.039 295 T CA -0.720 61.408 62.100 0.047 0.000 1.024 295 T CB 1.697 70.597 68.868 0.055 0.000 1.090 295 T HN 0.164 nan 8.240 nan 0.000 0.496 296 Y N 1.507 121.799 120.300 -0.015 0.000 2.049 296 Y HA -0.146 4.403 4.550 -0.003 0.000 0.277 296 Y C 2.389 178.348 175.900 0.097 0.000 1.143 296 Y CA 2.100 60.230 58.100 0.049 0.000 1.115 296 Y CB -0.335 38.147 38.460 0.035 0.000 0.975 296 Y HN 0.711 nan 8.280 nan 0.000 0.487 297 E N 0.239 120.387 120.200 -0.087 0.000 2.106 297 E HA -0.226 4.122 4.350 -0.002 0.000 0.192 297 E C 2.154 178.670 176.600 -0.140 0.000 0.984 297 E CA 1.461 57.715 56.400 -0.243 0.000 0.806 297 E CB -0.345 29.306 29.700 -0.082 0.000 0.750 297 E HN 0.733 nan 8.360 nan 0.000 0.458 298 E N 0.575 120.765 120.200 -0.016 0.000 2.072 298 E HA -0.093 4.256 4.350 -0.002 0.000 0.190 298 E C 1.989 178.645 176.600 0.093 0.000 0.982 298 E CA 0.887 57.325 56.400 0.063 0.000 0.803 298 E CB 0.042 29.813 29.700 0.118 0.000 0.755 298 E HN 0.167 nan 8.360 nan 0.000 0.453 299 A N 1.291 124.150 122.820 0.065 0.000 1.855 299 A HA -0.047 4.272 4.320 -0.002 0.000 0.215 299 A C 2.444 180.069 177.584 0.068 0.000 1.191 299 A CA 1.676 53.727 52.037 0.022 0.000 0.613 299 A CB -0.952 18.101 19.000 0.089 0.000 0.829 299 A HN 0.397 nan 8.150 nan 0.000 0.442 300 A N -0.045 122.789 122.820 0.023 0.000 1.917 300 A HA 0.048 4.367 4.320 -0.002 0.000 0.219 300 A C 2.481 180.041 177.584 -0.040 0.000 1.182 300 A CA 2.422 54.351 52.037 -0.181 0.000 0.633 300 A CB -1.032 17.598 19.000 -0.616 0.000 0.819 300 A HN 1.131 nan 8.150 nan 0.000 0.448 301 A N -1.997 120.787 122.820 -0.060 0.000 1.930 301 A HA -0.064 4.254 4.320 -0.002 0.000 0.217 301 A C 2.128 179.746 177.584 0.055 0.000 1.175 301 A CA 1.590 53.638 52.037 0.018 0.000 0.627 301 A CB -0.689 18.313 19.000 0.003 0.000 0.815 301 A HN 0.694 nan 8.150 nan 0.000 0.443 302 Y N 0.367 120.625 120.300 -0.070 0.000 2.163 302 Y HA -0.129 4.419 4.550 -0.002 0.000 0.288 302 Y C 2.057 177.864 175.900 -0.155 0.000 1.136 302 Y CA 1.708 59.736 58.100 -0.120 0.000 1.147 302 Y CB -0.195 38.127 38.460 -0.230 0.000 0.987 302 Y HN 0.255 nan 8.280 nan 0.000 0.509 303 I N 0.161 120.750 120.570 0.031 0.000 2.163 303 I HA -0.393 3.776 4.170 -0.002 0.000 0.243 303 I C 2.595 178.737 176.117 0.042 0.000 1.085 303 I CA 1.885 63.219 61.300 0.057 0.000 1.347 303 I CB -0.606 37.441 38.000 0.079 0.000 1.044 303 I HN 0.348 nan 8.210 nan 0.000 0.408 304 Q N 0.406 120.209 119.800 0.005 0.000 2.096 304 Q HA -0.292 4.046 4.340 -0.002 0.000 0.208 304 Q C 2.549 178.523 176.000 -0.043 0.000 0.993 304 Q CA 2.618 58.401 55.803 -0.032 0.000 0.862 304 Q CB -0.208 28.559 28.738 0.049 0.000 0.915 304 Q HN 0.580 nan 8.270 nan 0.000 0.416 305 C N 0.907 120.143 119.300 -0.107 0.000 2.413 305 C HA -0.146 4.313 4.460 -0.002 0.000 0.277 305 C C 2.648 177.521 174.990 -0.194 0.000 1.265 305 C CA 0.853 59.770 59.018 -0.168 0.000 1.752 305 C CB -0.842 26.737 27.740 -0.268 0.000 1.998 305 C HN 0.613 nan 8.230 nan 0.000 0.489 306 Q N -0.373 119.271 119.800 -0.260 0.000 2.124 306 Q HA -0.080 4.258 4.340 -0.002 0.000 0.202 306 Q C 1.868 177.764 176.000 -0.173 0.000 0.977 306 Q CA 1.598 57.237 55.803 -0.273 0.000 0.850 306 Q CB -0.588 27.940 28.738 -0.350 0.000 0.901 306 Q HN 0.705 nan 8.270 nan 0.000 0.429 307 F N 1.191 121.045 119.950 -0.160 0.000 2.149 307 F HA -0.034 4.491 4.527 -0.003 0.000 0.294 307 F C 2.292 178.045 175.800 -0.079 0.000 1.095 307 F CA 0.919 58.812 58.000 -0.178 0.000 1.276 307 F CB -0.182 38.544 39.000 -0.457 0.000 1.023 307 F HN 0.100 nan 8.300 nan 0.000 0.480 308 E N 0.041 120.280 120.200 0.066 0.000 2.153 308 E HA -0.208 4.140 4.350 -0.002 0.000 0.194 308 E C 1.467 178.086 176.600 0.032 0.000 0.988 308 E CA 1.285 57.715 56.400 0.049 0.000 0.811 308 E CB -0.223 29.466 29.700 -0.019 0.000 0.746 308 E HN 0.359 nan 8.360 nan 0.000 0.466 309 D N 0.541 120.931 120.400 -0.016 0.000 2.264 309 D HA -0.091 4.548 4.640 -0.002 0.000 0.208 309 D C 1.839 178.126 176.300 -0.021 0.000 0.966 309 D CA 0.588 54.565 54.000 -0.039 0.000 0.864 309 D CB -0.024 40.726 40.800 -0.084 0.000 0.933 309 D HN 0.190 nan 8.370 nan 0.000 0.499 310 L N 0.273 121.502 121.223 0.011 0.000 2.275 310 L HA -0.068 4.271 4.340 -0.002 0.000 0.215 310 L C 1.043 177.904 176.870 -0.015 0.000 1.119 310 L CA 0.038 54.880 54.840 0.003 0.000 0.790 310 L CB -0.452 41.629 42.059 0.037 0.000 0.919 310 L HN -0.063 nan 8.230 nan 0.000 0.443 311 N N 1.004 119.714 118.700 0.017 0.000 2.447 311 N HA -0.046 4.692 4.740 -0.002 0.000 0.263 311 N C 0.887 176.366 175.510 -0.052 0.000 1.226 311 N CA 0.629 53.658 53.050 -0.035 0.000 0.906 311 N CB 0.835 39.320 38.487 -0.004 0.000 1.060 311 N HN 0.086 nan 8.380 nan 0.000 0.468 312 R N 2.569 123.024 120.500 -0.075 0.000 2.175 312 R HA 0.137 4.476 4.340 -0.002 0.000 0.202 312 R C 0.828 177.092 176.300 -0.061 0.000 1.018 312 R CA 0.634 56.695 56.100 -0.066 0.000 1.029 312 R CB 0.168 30.422 30.300 -0.076 0.000 0.959 312 R HN 0.527 nan 8.270 nan 0.000 0.480 313 R N 1.486 121.945 120.500 -0.068 0.000 4.609 313 R HA 0.046 4.385 4.340 -0.002 0.000 0.235 313 R C 1.051 177.321 176.300 -0.050 0.000 1.836 313 R CA 0.037 56.102 56.100 -0.058 0.000 1.564 313 R CB -0.993 29.270 30.300 -0.062 0.000 1.382 313 R HN -0.034 nan 8.270 nan 0.000 0.776 314 K N 0.395 120.767 120.400 -0.046 0.000 2.097 314 K HA -0.110 4.209 4.320 -0.002 0.000 0.206 314 K C 1.259 177.835 176.600 -0.041 0.000 1.049 314 K CA 1.623 57.884 56.287 -0.044 0.000 0.933 314 K CB -0.033 32.444 32.500 -0.039 0.000 0.717 314 K HN 0.779 nan 8.250 nan 0.000 0.442 315 D N -0.436 119.943 120.400 -0.035 0.000 2.178 315 D HA -0.060 4.578 4.640 -0.002 0.000 0.202 315 D C 1.747 178.031 176.300 -0.027 0.000 0.974 315 D CA 1.577 55.560 54.000 -0.029 0.000 0.841 315 D CB -0.194 40.591 40.800 -0.025 0.000 0.953 315 D HN 0.337 nan 8.370 nan 0.000 0.478 316 T N -0.456 114.080 114.554 -0.030 0.000 3.046 316 T HA 0.038 4.387 4.350 -0.002 0.000 0.242 316 T C 1.018 175.703 174.700 -0.026 0.000 1.018 316 T CA 0.056 62.141 62.100 -0.024 0.000 1.131 316 T CB 0.914 69.767 68.868 -0.025 0.000 0.904 316 T HN -0.070 nan 8.240 nan 0.000 0.459 317 K N 2.055 122.432 120.400 -0.038 0.000 2.185 317 K HA 0.373 4.691 4.320 -0.002 0.000 0.269 317 K C -0.954 175.600 176.600 -0.076 0.000 0.987 317 K CA -0.379 55.883 56.287 -0.042 0.000 0.865 317 K CB 1.335 33.807 32.500 -0.046 0.000 1.090 317 K HN 0.067 nan 8.250 nan 0.000 0.450 318 E N 4.239 124.372 120.200 -0.113 0.000 2.179 318 E HA 0.307 4.655 4.350 -0.002 0.000 0.275 318 E C -1.068 175.302 176.600 -0.383 0.000 0.945 318 E CA -0.675 55.557 56.400 -0.280 0.000 0.792 318 E CB 1.042 30.504 29.700 -0.396 0.000 1.125 318 E HN 0.506 nan 8.360 nan 0.000 0.397 319 I N 4.846 125.201 120.570 -0.359 0.000 2.355 319 I HA 0.179 4.347 4.170 -0.002 0.000 0.288 319 I C -1.014 174.921 176.117 -0.304 0.000 0.999 319 I CA -0.775 60.403 61.300 -0.203 0.000 1.163 319 I CB 0.758 38.759 38.000 0.001 0.000 1.316 319 I HN 0.560 nan 8.210 nan 0.000 0.454 320 Y N 4.645 124.989 120.300 0.075 0.000 2.650 320 Y HA 0.233 4.781 4.550 -0.002 0.000 0.343 320 Y C 0.829 176.808 175.900 0.132 0.000 1.078 320 Y CA -0.484 57.671 58.100 0.092 0.000 1.356 320 Y CB 0.197 38.750 38.460 0.156 0.000 1.204 320 Y HN 0.417 nan 8.280 nan 0.000 0.508 321 T N 2.886 117.472 114.554 0.054 0.000 2.889 321 T HA 0.379 4.727 4.350 -0.002 0.000 0.291 321 T C -0.643 173.933 174.700 -0.207 0.000 0.995 321 T CA -0.474 61.595 62.100 -0.052 0.000 1.092 321 T CB 0.357 69.097 68.868 -0.215 0.000 0.954 321 T HN 0.464 nan 8.240 nan 0.000 0.506 322 H N 0.238 119.219 119.070 -0.148 0.000 2.894 322 H HA 0.442 4.997 4.556 -0.002 0.000 0.367 322 H C -1.180 173.926 175.328 -0.370 0.000 1.144 322 H CA -0.752 55.205 56.048 -0.152 0.000 1.180 322 H CB 0.868 30.550 29.762 -0.134 0.000 1.758 322 H HN 0.486 nan 8.280 nan 0.000 0.541 323 F N 1.934 121.907 119.950 0.039 0.000 2.391 323 F HA 0.401 4.927 4.527 -0.002 0.000 0.359 323 F C 0.712 176.504 175.800 -0.013 0.000 1.122 323 F CA -0.517 57.489 58.000 0.010 0.000 1.120 323 F CB 1.050 40.082 39.000 0.053 0.000 1.142 323 F HN 0.445 nan 8.300 nan 0.000 0.483 324 T N -0.479 114.092 114.554 0.029 0.000 2.924 324 T HA 0.504 4.853 4.350 -0.002 0.000 0.291 324 T C -1.035 173.671 174.700 0.009 0.000 1.045 324 T CA -0.960 61.095 62.100 -0.075 0.000 1.015 324 T CB 1.690 70.352 68.868 -0.342 0.000 1.103 324 T HN 0.673 nan 8.240 nan 0.000 0.496 325 C N 2.415 121.710 119.300 -0.008 0.000 2.362 325 C HA 0.776 5.235 4.460 -0.002 0.000 0.309 325 C C 1.787 176.761 174.990 -0.026 0.000 1.110 325 C CA -0.065 58.953 59.018 0.000 0.000 1.485 325 C CB -1.205 26.537 27.740 0.003 0.000 1.949 325 C HN 1.123 nan 8.230 nan 0.000 0.419 326 A N 3.560 126.370 122.820 -0.017 0.000 1.978 326 A HA -0.130 4.189 4.320 -0.002 0.000 0.220 326 A C 2.095 179.649 177.584 -0.049 0.000 1.170 326 A CA 2.544 54.571 52.037 -0.016 0.000 0.636 326 A CB -0.693 18.315 19.000 0.012 0.000 0.810 326 A HN 1.132 nan 8.150 nan 0.000 0.448 327 T N -2.374 112.140 114.554 -0.068 0.000 3.148 327 T HA 0.052 4.400 4.350 -0.002 0.000 0.253 327 T C 0.371 175.012 174.700 -0.098 0.000 1.134 327 T CA 0.566 62.602 62.100 -0.107 0.000 1.051 327 T CB -0.157 68.619 68.868 -0.154 0.000 0.959 327 T HN 0.373 nan 8.240 nan 0.000 0.525 328 D N 1.227 121.585 120.400 -0.069 0.000 2.412 328 D HA 0.243 4.881 4.640 -0.002 0.000 0.224 328 D C 0.912 177.179 176.300 -0.057 0.000 1.093 328 D CA -0.290 53.675 54.000 -0.058 0.000 0.850 328 D CB 1.571 42.347 40.800 -0.041 0.000 1.046 328 D HN -0.044 nan 8.370 nan 0.000 0.507 329 T N 2.199 116.713 114.554 -0.067 0.000 2.684 329 T HA -0.167 4.182 4.350 -0.002 0.000 0.267 329 T C 1.955 176.621 174.700 -0.056 0.000 1.036 329 T CA 1.228 63.282 62.100 -0.076 0.000 1.148 329 T CB 0.114 68.931 68.868 -0.084 0.000 0.863 329 T HN 0.252 nan 8.240 nan 0.000 0.436 330 K N 1.179 121.556 120.400 -0.039 0.000 2.063 330 K HA -0.068 4.251 4.320 -0.002 0.000 0.208 330 K C 2.247 178.863 176.600 0.028 0.000 1.048 330 K CA 1.250 57.528 56.287 -0.015 0.000 0.928 330 K CB -0.857 31.626 32.500 -0.028 0.000 0.713 330 K HN 0.610 nan 8.250 nan 0.000 0.442 331 N N 0.079 118.789 118.700 0.016 0.000 2.058 331 N HA -0.144 4.595 4.740 -0.002 0.000 0.191 331 N C 1.739 177.294 175.510 0.075 0.000 1.037 331 N CA 1.747 54.832 53.050 0.059 0.000 0.848 331 N CB -0.086 38.412 38.487 0.019 0.000 1.021 331 N HN 0.127 nan 8.380 nan 0.000 0.422 332 V N 1.435 121.351 119.914 0.002 0.000 2.392 332 V HA -0.235 3.884 4.120 -0.002 0.000 0.249 332 V C 2.580 178.692 176.094 0.030 0.000 1.059 332 V CA 1.827 64.118 62.300 -0.015 0.000 1.051 332 V CB -0.770 31.025 31.823 -0.047 0.000 0.658 332 V HN 0.463 nan 8.190 nan 0.000 0.455 333 Q N -0.697 119.109 119.800 0.010 0.000 2.084 333 Q HA -0.237 4.101 4.340 -0.002 0.000 0.202 333 Q C 2.140 178.222 176.000 0.136 0.000 0.978 333 Q CA 2.095 57.902 55.803 0.006 0.000 0.844 333 Q CB -0.226 28.484 28.738 -0.047 0.000 0.898 333 Q HN 0.609 nan 8.270 nan 0.000 0.426 334 F N 0.188 120.152 119.950 0.023 0.000 2.084 334 F HA -0.175 4.351 4.527 -0.002 0.000 0.296 334 F C 1.927 177.771 175.800 0.075 0.000 1.111 334 F CA 1.385 59.419 58.000 0.057 0.000 1.224 334 F CB -0.546 38.479 39.000 0.041 0.000 0.991 334 F HN -0.089 nan 8.300 nan 0.000 0.471 335 V N -0.001 119.912 119.914 -0.002 0.000 2.343 335 V HA -0.306 3.812 4.120 -0.002 0.000 0.247 335 V C 2.257 178.257 176.094 -0.156 0.000 1.051 335 V CA 2.138 64.324 62.300 -0.190 0.000 1.036 335 V CB -0.969 30.694 31.823 -0.267 0.000 0.654 335 V HN 0.429 nan 8.190 nan 0.000 0.451 336 F N 1.234 121.124 119.950 -0.100 0.000 2.113 336 F HA -0.153 4.372 4.527 -0.003 0.000 0.297 336 F C 2.216 178.051 175.800 0.058 0.000 1.103 336 F CA 2.031 60.027 58.000 -0.007 0.000 1.248 336 F CB -0.352 38.640 39.000 -0.014 0.000 0.999 336 F HN 0.263 nan 8.300 nan 0.000 0.475 337 D N 0.033 120.572 120.400 0.231 0.000 2.133 337 D HA -0.271 4.367 4.640 -0.002 0.000 0.192 337 D C 2.223 178.539 176.300 0.028 0.000 1.001 337 D CA 1.770 55.930 54.000 0.267 0.000 0.844 337 D CB -0.330 40.602 40.800 0.219 0.000 0.944 337 D HN 0.310 nan 8.370 nan 0.000 0.447 338 A N -0.202 122.526 122.820 -0.152 0.000 1.851 338 A HA -0.158 4.161 4.320 -0.002 0.000 0.216 338 A C 2.589 180.084 177.584 -0.148 0.000 1.195 338 A CA 1.960 53.898 52.037 -0.165 0.000 0.622 338 A CB -1.097 17.785 19.000 -0.198 0.000 0.831 338 A HN 0.211 nan 8.150 nan 0.000 0.444 339 V N 0.222 119.989 119.914 -0.245 0.000 2.278 339 V HA -0.319 3.800 4.120 -0.002 0.000 0.251 339 V C 2.781 178.707 176.094 -0.280 0.000 1.062 339 V CA 2.685 64.805 62.300 -0.300 0.000 1.038 339 V CB -1.518 30.056 31.823 -0.414 0.000 0.646 339 V HN 0.681 nan 8.190 nan 0.000 0.447 340 T N -0.516 113.873 114.554 -0.276 0.000 2.684 340 T HA -0.231 4.118 4.350 -0.002 0.000 0.267 340 T C 1.631 176.291 174.700 -0.068 0.000 1.036 340 T CA 1.771 63.822 62.100 -0.082 0.000 1.148 340 T CB -0.480 68.473 68.868 0.140 0.000 0.863 340 T HN 0.478 nan 8.240 nan 0.000 0.436 341 D N 0.771 121.127 120.400 -0.072 0.000 2.123 341 D HA -0.068 4.570 4.640 -0.002 0.000 0.196 341 D C 2.273 178.511 176.300 -0.103 0.000 0.992 341 D CA 0.526 54.483 54.000 -0.071 0.000 0.833 341 D CB -0.750 40.020 40.800 -0.050 0.000 0.954 341 D HN 0.175 nan 8.370 nan 0.000 0.455 342 V N 1.081 120.899 119.914 -0.161 0.000 2.231 342 V HA -0.279 3.839 4.120 -0.002 0.000 0.248 342 V C 2.502 178.472 176.094 -0.206 0.000 1.054 342 V CA 1.493 63.636 62.300 -0.262 0.000 1.015 342 V CB -0.453 31.069 31.823 -0.502 0.000 0.638 342 V HN 0.204 nan 8.190 nan 0.000 0.444 343 I N -0.668 119.800 120.570 -0.169 0.000 2.226 343 I HA -0.262 3.906 4.170 -0.002 0.000 0.245 343 I C 2.262 178.324 176.117 -0.091 0.000 1.100 343 I CA 1.737 62.968 61.300 -0.115 0.000 1.374 343 I CB -0.362 37.592 38.000 -0.078 0.000 1.057 343 I HN 0.239 nan 8.210 nan 0.000 0.413 344 I N 0.405 120.924 120.570 -0.084 0.000 2.163 344 I HA -0.343 3.826 4.170 -0.002 0.000 0.243 344 I C 2.762 178.843 176.117 -0.060 0.000 1.085 344 I CA 1.441 62.697 61.300 -0.074 0.000 1.347 344 I CB -0.394 37.564 38.000 -0.070 0.000 1.044 344 I HN 0.061 nan 8.210 nan 0.000 0.408 345 K N 0.166 120.530 120.400 -0.059 0.000 2.057 345 K HA -0.084 4.235 4.320 -0.002 0.000 0.206 345 K C 1.436 178.016 176.600 -0.034 0.000 1.050 345 K CA 1.442 57.705 56.287 -0.041 0.000 0.935 345 K CB -1.060 31.419 32.500 -0.035 0.000 0.715 345 K HN 0.553 nan 8.250 nan 0.000 0.439 346 N N 0.543 119.214 118.700 -0.048 0.000 2.434 346 N HA 0.069 4.808 4.740 -0.002 0.000 0.196 346 N C -0.039 175.456 175.510 -0.026 0.000 1.183 346 N CA -0.037 52.996 53.050 -0.028 0.000 0.849 346 N CB 0.120 38.587 38.487 -0.034 0.000 0.992 346 N HN 0.263 nan 8.380 nan 0.000 0.460 347 N N 0.000 118.678 118.700 -0.037 0.000 1.763 347 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 347 N CA 0.000 53.029 53.050 -0.036 0.000 0.885 347 N CB 0.000 38.457 38.487 -0.050 0.000 1.341 347 N HN 0.000 nan 8.380 nan 0.000 0.667