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 2vx3_1_D DATA FIRST_RESID 135 DATA SEQUENCE VYNDGYDDDN YDYIVKNGEK WMDRYEIDSL IGKGSFGQVV KAYDRVEQEW DATA SEQUENCE VAIKIIKNKK AFLNQAQIEV RLLELMNKHD TEMKYYIVHL KRHFMFRNHL DATA SEQUENCE CLVFEMLSYN LYDLLRNTNF RGVSLNLTRK FAQQMCTALL FLATPELSII DATA SEQUENCE HCDLKPENIL LCNPKRSAIK IVDFGSSCQL GQRIYQXIQS RFYRSPEVLL DATA SEQUENCE GMPYDLAIDM WSLGCILVEM HTGEPLFSGA NEVDQMNKIV EVLGIPPAHI DATA SEQUENCE LDQAPKARKF FEKLPDGTWN LKKTXXXKRE YKPPGTRKLH NILGVETGGP DATA SEQUENCE GGRRAGESGH TVADYLKFKD LILRMLDYDP KTRIQPYYAL QHSFFK 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 135 V HA 0.000 nan 4.120 nan 0.000 0.244 135 V C 0.000 175.913 176.094 -0.302 0.000 1.182 135 V CA 0.000 62.189 62.300 -0.185 0.000 1.235 135 V CB 0.000 31.732 31.823 -0.152 0.000 1.184 136 Y N 2.866 123.148 120.300 -0.030 0.000 2.364 136 Y HA 0.693 5.242 4.550 -0.001 0.000 0.340 136 Y C 1.044 176.962 175.900 0.031 0.000 0.975 136 Y CA -1.098 57.000 58.100 -0.003 0.000 1.089 136 Y CB 1.891 40.341 38.460 -0.016 0.000 1.192 136 Y HN 0.848 nan 8.280 nan 0.000 0.454 137 N N 2.888 121.704 118.700 0.193 0.000 2.714 137 N HA -0.249 4.490 4.740 -0.002 0.000 0.252 137 N C -0.594 175.009 175.510 0.153 0.000 1.014 137 N CA 1.399 54.559 53.050 0.184 0.000 0.735 137 N CB -1.061 37.577 38.487 0.251 0.000 0.924 137 N HN 0.831 nan 8.380 nan 0.000 0.540 138 D N -2.058 118.367 120.400 0.042 0.000 2.945 138 D HA -0.189 4.450 4.640 -0.002 0.000 0.225 138 D C 1.069 177.236 176.300 -0.221 0.000 1.158 138 D CA 1.853 55.814 54.000 -0.064 0.000 0.805 138 D CB -1.492 39.296 40.800 -0.020 0.000 1.098 138 D HN 1.122 nan 8.370 nan 0.000 0.426 139 G N -1.157 107.564 108.800 -0.131 0.000 2.157 139 G HA2 -0.410 3.549 3.960 -0.002 0.000 0.248 139 G HA3 -0.410 3.549 3.960 -0.002 0.000 0.248 139 G C 0.605 175.369 174.900 -0.228 0.000 0.979 139 G CA 0.462 45.461 45.100 -0.169 0.000 0.650 139 G HN 0.423 nan 8.290 nan 0.000 0.529 140 Y N 0.927 121.244 120.300 0.029 0.000 2.490 140 Y HA 0.295 4.843 4.550 -0.002 0.000 0.285 140 Y C 1.238 177.082 175.900 -0.093 0.000 1.117 140 Y CA 0.523 58.602 58.100 -0.036 0.000 1.262 140 Y CB 0.370 38.887 38.460 0.095 0.000 1.043 140 Y HN 0.218 nan 8.280 nan 0.000 0.553 141 D N -0.409 120.093 120.400 0.171 0.000 2.299 141 D HA 0.188 4.827 4.640 -0.002 0.000 0.243 141 D C -0.475 175.824 176.300 -0.002 0.000 0.982 141 D CA -0.584 53.497 54.000 0.134 0.000 0.924 141 D CB 1.218 42.161 40.800 0.237 0.000 1.238 141 D HN 0.037 nan 8.370 nan 0.000 0.484 142 D N -1.312 119.027 120.400 -0.102 0.000 2.478 142 D HA 0.063 4.702 4.640 -0.002 0.000 0.274 142 D C 0.667 176.598 176.300 -0.614 0.000 1.234 142 D CA -0.399 53.453 54.000 -0.247 0.000 1.069 142 D CB 0.353 41.053 40.800 -0.166 0.000 1.113 142 D HN 0.273 nan 8.370 nan 0.000 0.571 143 D N -1.875 118.083 120.400 -0.737 0.000 2.363 143 D HA -0.116 4.523 4.640 -0.002 0.000 0.226 143 D C 0.342 176.188 176.300 -0.756 0.000 1.020 143 D CA 0.149 53.494 54.000 -1.091 0.000 0.892 143 D CB -0.616 39.787 40.800 -0.662 0.000 0.900 143 D HN 0.283 nan 8.370 nan 0.000 0.531 144 N N -0.720 117.675 118.700 -0.508 0.000 2.328 144 N HA 0.020 4.759 4.740 -0.002 0.000 0.247 144 N C -0.691 174.712 175.510 -0.178 0.000 1.165 144 N CA -0.558 52.277 53.050 -0.358 0.000 0.873 144 N CB -0.433 37.961 38.487 -0.156 0.000 1.125 144 N HN -0.009 nan 8.380 nan 0.000 0.513 145 Y N -2.373 117.862 120.300 -0.109 0.000 4.881 145 Y HA -0.290 4.259 4.550 -0.002 0.000 0.241 145 Y C -0.222 175.730 175.900 0.087 0.000 0.985 145 Y CA 0.389 58.481 58.100 -0.013 0.000 1.976 145 Y CB -2.112 36.324 38.460 -0.040 0.000 1.528 145 Y HN 0.241 nan 8.280 nan 0.000 0.581 146 D N -0.301 120.180 120.400 0.136 0.000 2.225 146 D HA 0.198 4.837 4.640 -0.002 0.000 0.249 146 D C -0.075 176.327 176.300 0.171 0.000 1.052 146 D CA -0.548 53.539 54.000 0.145 0.000 0.909 146 D CB 0.563 41.391 40.800 0.047 0.000 1.186 146 D HN 0.129 nan 8.370 nan 0.000 0.431 147 Y N 1.710 121.956 120.300 -0.090 0.000 2.526 147 Y HA 0.119 4.668 4.550 -0.002 0.000 0.330 147 Y C 0.397 176.326 175.900 0.047 0.000 1.156 147 Y CA 0.087 58.133 58.100 -0.090 0.000 1.419 147 Y CB 0.246 38.501 38.460 -0.342 0.000 1.250 147 Y HN 0.247 nan 8.280 nan 0.000 0.540 148 I N 7.651 127.979 120.570 -0.404 0.000 2.406 148 I HA 0.046 4.215 4.170 -0.002 0.000 0.293 148 I C -0.433 175.560 176.117 -0.207 0.000 1.101 148 I CA -0.292 60.868 61.300 -0.234 0.000 1.334 148 I CB 0.011 37.901 38.000 -0.183 0.000 1.421 148 I HN 0.300 nan 8.210 nan 0.000 0.513 149 V N 7.759 127.728 119.914 0.091 0.000 2.555 149 V HA 0.139 4.258 4.120 -0.002 0.000 0.286 149 V C 0.303 176.511 176.094 0.190 0.000 1.044 149 V CA -0.164 62.303 62.300 0.278 0.000 1.026 149 V CB 1.003 32.964 31.823 0.230 0.000 0.981 149 V HN 0.636 nan 8.190 nan 0.000 0.480 150 K N 3.908 124.464 120.400 0.261 0.000 2.502 150 K HA 0.396 4.715 4.320 -0.002 0.000 0.254 150 K C -0.712 175.983 176.600 0.158 0.000 0.947 150 K CA -0.759 55.639 56.287 0.184 0.000 0.834 150 K CB 1.104 33.724 32.500 0.200 0.000 1.112 150 K HN 0.589 nan 8.250 nan 0.000 0.427 151 N N 1.278 120.040 118.700 0.105 0.000 2.357 151 N HA 0.024 4.763 4.740 -0.002 0.000 0.257 151 N C 1.114 176.674 175.510 0.085 0.000 1.250 151 N CA 1.336 54.433 53.050 0.078 0.000 0.862 151 N CB 0.797 39.319 38.487 0.059 0.000 1.066 151 N HN 0.932 nan 8.380 nan 0.000 0.468 152 G N 0.576 109.419 108.800 0.072 0.000 2.179 152 G HA2 -0.254 3.704 3.960 -0.002 0.000 0.220 152 G HA3 -0.254 3.704 3.960 -0.002 0.000 0.220 152 G C 0.054 175.009 174.900 0.091 0.000 0.990 152 G CA -0.143 45.001 45.100 0.073 0.000 0.646 152 G HN 0.602 nan 8.290 nan 0.000 0.517 153 E N 0.353 120.621 120.200 0.115 0.000 2.343 153 E HA 0.540 4.889 4.350 -0.002 0.000 0.269 153 E C 0.044 176.707 176.600 0.105 0.000 1.047 153 E CA -0.404 56.114 56.400 0.198 0.000 0.874 153 E CB 0.590 30.518 29.700 0.380 0.000 1.033 153 E HN 0.247 nan 8.360 nan 0.000 0.409 154 K N 3.499 124.021 120.400 0.205 0.000 2.413 154 K HA 0.260 4.579 4.320 -0.002 0.000 0.257 154 K C -1.819 174.977 176.600 0.328 0.000 0.946 154 K CA -0.639 55.734 56.287 0.143 0.000 0.823 154 K CB 0.686 33.242 32.500 0.094 0.000 1.109 154 K HN 0.279 nan 8.250 nan 0.000 0.427 155 W N 6.153 127.388 121.300 -0.109 0.000 2.429 155 W HA 0.346 5.005 4.660 -0.002 0.000 0.314 155 W C -0.165 176.222 176.519 -0.221 0.000 1.062 155 W CA -1.290 55.865 57.345 -0.316 0.000 1.211 155 W CB 0.530 29.593 29.460 -0.662 0.000 1.305 155 W HN 0.706 nan 8.180 nan 0.000 0.476 156 M N 1.969 121.604 119.600 0.057 0.000 2.253 156 M HA -0.297 4.182 4.480 -0.002 0.000 0.199 156 M C 0.752 177.011 176.300 -0.069 0.000 0.342 156 M CA 1.738 57.025 55.300 -0.021 0.000 0.417 156 M CB -2.200 30.316 32.600 -0.141 0.000 1.338 156 M HN 0.766 nan 8.290 nan 0.000 0.920 157 D N -0.731 119.652 120.400 -0.027 0.000 2.882 157 D HA -0.260 4.379 4.640 -0.002 0.000 0.229 157 D C 0.893 177.102 176.300 -0.151 0.000 1.167 157 D CA 2.051 56.014 54.000 -0.061 0.000 0.759 157 D CB -1.176 39.593 40.800 -0.051 0.000 1.088 157 D HN 0.859 nan 8.370 nan 0.000 0.425 158 R N -2.342 118.022 120.500 -0.227 0.000 3.350 158 R HA 0.321 4.660 4.340 -0.002 0.000 0.148 158 R C -0.326 175.651 176.300 -0.538 0.000 0.732 158 R CA 0.034 55.852 56.100 -0.470 0.000 1.152 158 R CB 0.858 30.710 30.300 -0.747 0.000 1.613 158 R HN 0.366 nan 8.270 nan 0.000 0.529 159 Y N 2.357 122.578 120.300 -0.133 0.000 2.335 159 Y HA 0.364 4.913 4.550 -0.002 0.000 0.339 159 Y C -0.753 175.028 175.900 -0.199 0.000 0.987 159 Y CA -0.649 57.348 58.100 -0.172 0.000 1.140 159 Y CB 1.565 39.911 38.460 -0.189 0.000 1.173 159 Y HN 0.022 nan 8.280 nan 0.000 0.486 160 E N 4.006 124.200 120.200 -0.010 0.000 2.115 160 E HA 0.300 4.649 4.350 -0.002 0.000 0.282 160 E C -0.770 175.800 176.600 -0.049 0.000 0.987 160 E CA -0.618 55.764 56.400 -0.030 0.000 0.797 160 E CB 0.935 30.646 29.700 0.019 0.000 1.086 160 E HN 0.391 nan 8.360 nan 0.000 0.397 161 I N 3.328 123.799 120.570 -0.165 0.000 2.379 161 I HA -0.009 4.160 4.170 -0.002 0.000 0.290 161 I C 0.957 177.074 176.117 -0.001 0.000 1.063 161 I CA 0.312 61.505 61.300 -0.178 0.000 1.351 161 I CB 0.659 38.463 38.000 -0.328 0.000 1.410 161 I HN 0.672 nan 8.210 nan 0.000 0.505 162 D N 4.639 125.087 120.400 0.079 0.000 2.214 162 D HA -0.003 4.636 4.640 -0.002 0.000 0.217 162 D C 0.429 176.756 176.300 0.045 0.000 0.973 162 D CA 0.862 54.927 54.000 0.108 0.000 0.880 162 D CB 0.643 41.547 40.800 0.173 0.000 1.031 162 D HN 0.647 nan 8.370 nan 0.000 0.468 163 S N -1.229 114.487 115.700 0.026 0.000 2.636 163 S HA 0.337 4.806 4.470 -0.002 0.000 0.268 163 S C -1.402 173.211 174.600 0.021 0.000 1.159 163 S CA -1.084 57.130 58.200 0.022 0.000 0.815 163 S CB 0.819 64.023 63.200 0.007 0.000 1.130 163 S HN 0.221 nan 8.310 nan 0.000 0.471 164 L N 1.986 123.229 121.223 0.034 0.000 2.319 164 L HA 0.569 4.908 4.340 -0.002 0.000 0.280 164 L C 0.687 177.572 176.870 0.025 0.000 1.099 164 L CA -0.168 54.695 54.840 0.039 0.000 0.828 164 L CB 0.380 42.471 42.059 0.053 0.000 1.150 164 L HN 0.823 nan 8.230 nan 0.000 0.442 165 I N 1.697 122.280 120.570 0.021 0.000 4.082 165 I HA 0.643 4.812 4.170 -0.002 0.000 0.337 165 I C 0.437 176.569 176.117 0.025 0.000 1.352 165 I CA 0.174 61.482 61.300 0.013 0.000 1.097 165 I CB 0.124 38.119 38.000 -0.009 0.000 1.048 165 I HN 0.671 nan 8.210 nan 0.000 0.393 166 G N 1.311 110.131 108.800 0.033 0.000 2.404 166 G HA2 0.284 4.243 3.960 -0.002 0.000 0.298 166 G HA3 0.284 4.243 3.960 -0.002 0.000 0.298 166 G C -1.932 172.992 174.900 0.041 0.000 1.577 166 G CA -0.831 44.291 45.100 0.038 0.000 0.847 166 G HN 0.057 nan 8.290 nan 0.000 0.598 167 K N -0.183 120.241 120.400 0.039 0.000 2.207 167 K HA 0.782 5.101 4.320 -0.002 0.000 0.255 167 K C 0.054 176.678 176.600 0.041 0.000 0.941 167 K CA -0.544 55.766 56.287 0.039 0.000 0.825 167 K CB 2.479 34.997 32.500 0.029 0.000 1.119 167 K HN 0.858 nan 8.250 nan 0.000 0.430 168 G N -0.326 108.504 108.800 0.051 0.000 2.788 168 G HA2 0.172 4.131 3.960 -0.002 0.000 0.293 168 G HA3 0.172 4.131 3.960 -0.002 0.000 0.293 168 G C 0.371 175.317 174.900 0.076 0.000 1.392 168 G CA -0.536 44.605 45.100 0.069 0.000 0.810 168 G HN 0.471 nan 8.290 nan 0.000 0.508 169 S N -0.732 115.042 115.700 0.124 0.000 2.381 169 S HA -0.172 4.297 4.470 -0.002 0.000 0.230 169 S C 1.718 176.352 174.600 0.057 0.000 1.052 169 S CA 1.944 60.222 58.200 0.131 0.000 1.068 169 S CB -0.349 63.004 63.200 0.255 0.000 0.918 169 S HN 0.413 nan 8.310 nan 0.000 0.448 170 F N 0.738 120.701 119.950 0.022 0.000 2.754 170 F HA 0.355 4.881 4.527 -0.002 0.000 0.297 170 F C 1.603 177.353 175.800 -0.082 0.000 1.122 170 F CA 0.326 58.339 58.000 0.022 0.000 1.400 170 F CB 0.616 39.699 39.000 0.138 0.000 1.117 170 F HN 0.406 nan 8.300 nan 0.000 0.587 171 G N -0.454 108.395 108.800 0.082 0.000 2.480 171 G HA2 0.134 4.093 3.960 -0.002 0.000 0.109 171 G HA3 0.134 4.093 3.960 -0.002 0.000 0.109 171 G C -1.344 173.597 174.900 0.068 0.000 1.172 171 G CA -0.868 44.260 45.100 0.048 0.000 1.091 171 G HN -0.004 nan 8.290 nan 0.000 0.464 172 Q N -0.882 118.967 119.800 0.081 0.000 2.389 172 Q HA 0.651 4.990 4.340 -0.002 0.000 0.277 172 Q C -1.312 174.735 176.000 0.078 0.000 1.082 172 Q CA -0.876 54.972 55.803 0.075 0.000 0.810 172 Q CB 3.393 32.180 28.738 0.082 0.000 1.374 172 Q HN 0.444 nan 8.270 nan 0.000 0.422 173 V N 2.027 121.979 119.914 0.064 0.000 2.417 173 V HA 0.527 4.646 4.120 -0.002 0.000 0.291 173 V C -0.282 175.838 176.094 0.043 0.000 1.024 173 V CA -0.711 61.624 62.300 0.057 0.000 0.861 173 V CB 1.465 33.314 31.823 0.042 0.000 0.985 173 V HN 0.603 nan 8.190 nan 0.000 0.436 174 V N 2.079 122.011 119.914 0.030 0.000 2.715 174 V HA 0.669 4.788 4.120 -0.002 0.000 0.310 174 V C -0.347 175.750 176.094 0.005 0.000 1.054 174 V CA -1.089 61.214 62.300 0.006 0.000 0.928 174 V CB 1.729 33.531 31.823 -0.036 0.000 1.007 174 V HN 0.844 nan 8.190 nan 0.000 0.437 175 K N 2.686 123.098 120.400 0.020 0.000 2.234 175 K HA 0.782 5.101 4.320 -0.002 0.000 0.282 175 K C -0.365 176.321 176.600 0.144 0.000 1.039 175 K CA 0.134 56.467 56.287 0.078 0.000 0.928 175 K CB 1.170 33.681 32.500 0.017 0.000 1.039 175 K HN 1.283 nan 8.250 nan 0.000 0.470 176 A N 3.760 126.730 122.820 0.250 0.000 2.539 176 A HA 0.345 4.664 4.320 -0.002 0.000 0.296 176 A C -2.145 175.618 177.584 0.298 0.000 1.073 176 A CA -0.708 51.467 52.037 0.229 0.000 0.700 176 A CB 0.874 19.865 19.000 -0.014 0.000 1.296 176 A HN 0.736 nan 8.150 nan 0.000 0.405 177 Y N 1.535 121.765 120.300 -0.116 0.000 2.367 177 Y HA 0.426 4.975 4.550 -0.002 0.000 0.342 177 Y C -0.156 175.592 175.900 -0.254 0.000 0.979 177 Y CA -0.457 57.319 58.100 -0.540 0.000 1.161 177 Y CB 1.018 38.932 38.460 -0.910 0.000 1.155 177 Y HN 0.682 nan 8.280 nan 0.000 0.503 178 D N 5.048 125.106 120.400 -0.570 0.000 2.365 178 D HA 0.092 4.731 4.640 -0.002 0.000 0.237 178 D C 1.039 176.908 176.300 -0.718 0.000 1.190 178 D CA -0.109 53.600 54.000 -0.485 0.000 0.867 178 D CB 0.912 41.558 40.800 -0.257 0.000 1.050 178 D HN 0.584 nan 8.370 nan 0.000 0.491 179 R N 3.230 123.453 120.500 -0.463 0.000 2.092 179 R HA -0.055 4.284 4.340 -0.002 0.000 0.231 179 R C 1.600 177.740 176.300 -0.267 0.000 1.119 179 R CA 1.090 57.020 56.100 -0.283 0.000 0.970 179 R CB -0.691 29.535 30.300 -0.124 0.000 0.864 179 R HN 0.403 nan 8.270 nan 0.000 0.440 180 V N 0.968 120.708 119.914 -0.290 0.000 2.307 180 V HA -0.154 3.965 4.120 -0.002 0.000 0.245 180 V C 1.818 177.796 176.094 -0.194 0.000 1.045 180 V CA 2.045 64.218 62.300 -0.211 0.000 1.024 180 V CB -0.362 31.340 31.823 -0.203 0.000 0.651 180 V HN 0.363 nan 8.190 nan 0.000 0.449 181 E N -0.668 119.389 120.200 -0.239 0.000 2.442 181 E HA 0.013 4.362 4.350 -0.002 0.000 0.195 181 E C 0.153 176.609 176.600 -0.241 0.000 1.030 181 E CA -0.040 56.244 56.400 -0.193 0.000 0.869 181 E CB 0.125 29.731 29.700 -0.155 0.000 0.857 181 E HN 0.666 nan 8.360 nan 0.000 0.505 182 Q N 0.860 120.422 119.800 -0.396 0.000 2.459 182 Q HA -0.204 4.135 4.340 -0.002 0.000 0.322 182 Q C -0.419 175.310 176.000 -0.451 0.000 1.427 182 Q CA 1.000 56.543 55.803 -0.433 0.000 0.861 182 Q CB -1.865 26.816 28.738 -0.095 0.000 1.137 182 Q HN 0.518 nan 8.270 nan 0.000 0.394 183 E N -1.240 118.511 120.200 -0.749 0.000 2.392 183 E HA 0.480 4.829 4.350 -0.002 0.000 0.279 183 E C -1.244 175.064 176.600 -0.486 0.000 0.964 183 E CA -1.063 55.100 56.400 -0.395 0.000 0.777 183 E CB 0.866 30.484 29.700 -0.137 0.000 1.249 183 E HN 0.181 nan 8.360 nan 0.000 0.449 184 W N 2.229 123.537 121.300 0.014 0.000 2.238 184 W HA 0.407 5.067 4.660 -0.001 0.000 0.321 184 W C 0.160 176.695 176.519 0.025 0.000 1.293 184 W CA -0.166 57.221 57.345 0.071 0.000 1.204 184 W CB 1.365 30.888 29.460 0.104 0.000 1.167 184 W HN 0.469 nan 8.180 nan 0.000 0.553 185 V N 0.288 120.361 119.914 0.266 0.000 3.102 185 V HA 0.941 5.060 4.120 -0.002 0.000 0.312 185 V C -0.625 175.562 176.094 0.156 0.000 1.135 185 V CA -1.781 60.621 62.300 0.171 0.000 1.022 185 V CB 1.420 33.307 31.823 0.106 0.000 1.056 185 V HN 0.643 nan 8.190 nan 0.000 0.436 186 A N 3.188 126.088 122.820 0.134 0.000 2.271 186 A HA 0.869 5.188 4.320 -0.002 0.000 0.317 186 A C -0.543 177.115 177.584 0.123 0.000 1.245 186 A CA -0.592 51.516 52.037 0.118 0.000 0.857 186 A CB 0.307 19.377 19.000 0.117 0.000 1.175 186 A HN 0.862 nan 8.150 nan 0.000 0.512 187 I N 2.426 123.022 120.570 0.042 0.000 2.378 187 I HA 0.301 4.470 4.170 -0.002 0.000 0.291 187 I C 0.253 176.404 176.117 0.057 0.000 0.992 187 I CA -0.481 60.812 61.300 -0.011 0.000 1.154 187 I CB 1.830 39.748 38.000 -0.137 0.000 1.315 187 I HN 0.635 nan 8.210 nan 0.000 0.448 188 K N 7.639 128.108 120.400 0.114 0.000 2.253 188 K HA 0.508 4.827 4.320 -0.002 0.000 0.277 188 K C -0.875 175.767 176.600 0.070 0.000 1.053 188 K CA -0.511 55.859 56.287 0.138 0.000 0.892 188 K CB 0.781 33.445 32.500 0.274 0.000 1.102 188 K HN 0.546 nan 8.250 nan 0.000 0.469 189 I N 6.453 127.069 120.570 0.076 0.000 2.291 189 I HA 0.163 4.332 4.170 -0.002 0.000 0.290 189 I C 0.273 176.452 176.117 0.104 0.000 1.050 189 I CA -0.745 60.589 61.300 0.058 0.000 1.245 189 I CB 0.734 38.746 38.000 0.020 0.000 1.405 189 I HN 0.400 nan 8.210 nan 0.000 0.478 190 I N 5.895 126.553 120.570 0.147 0.000 2.634 190 I HA 0.075 4.244 4.170 -0.002 0.000 0.284 190 I C 0.939 177.219 176.117 0.272 0.000 1.124 190 I CA -0.229 61.193 61.300 0.202 0.000 1.417 190 I CB 0.057 38.182 38.000 0.209 0.000 1.396 190 I HN 0.554 nan 8.210 nan 0.000 0.571 191 K N 3.546 124.024 120.400 0.130 0.000 2.527 191 K HA -0.117 4.202 4.320 -0.002 0.000 0.278 191 K C 0.498 177.179 176.600 0.135 0.000 0.981 191 K CA 0.115 56.459 56.287 0.095 0.000 1.009 191 K CB 0.178 32.455 32.500 -0.371 0.000 0.895 191 K HN 0.383 nan 8.250 nan 0.000 0.493 192 N N 3.382 122.149 118.700 0.112 0.000 2.968 192 N HA 0.036 4.775 4.740 -0.002 0.000 0.271 192 N C -1.411 174.085 175.510 -0.022 0.000 1.174 192 N CA 0.140 53.123 53.050 -0.112 0.000 1.096 192 N CB -0.014 38.245 38.487 -0.380 0.000 1.403 192 N HN 0.441 nan 8.380 nan 0.000 0.522 193 K N 1.617 121.994 120.400 -0.039 0.000 2.569 193 K HA 0.122 4.441 4.320 -0.002 0.000 0.259 193 K C 0.483 177.081 176.600 -0.004 0.000 0.932 193 K CA -0.701 55.520 56.287 -0.109 0.000 0.833 193 K CB 1.122 33.393 32.500 -0.382 0.000 1.340 193 K HN 0.077 nan 8.250 nan 0.000 0.429 194 K N 2.126 122.501 120.400 -0.040 0.000 2.044 194 K HA -0.194 4.125 4.320 -0.002 0.000 0.210 194 K C 1.477 178.055 176.600 -0.038 0.000 1.049 194 K CA 2.277 58.549 56.287 -0.025 0.000 0.927 194 K CB -0.142 32.339 32.500 -0.032 0.000 0.713 194 K HN 0.639 nan 8.250 nan 0.000 0.443 195 A N 0.048 122.804 122.820 -0.107 0.000 1.933 195 A HA -0.097 4.222 4.320 -0.002 0.000 0.218 195 A C 1.872 179.297 177.584 -0.265 0.000 1.175 195 A CA 1.233 53.142 52.037 -0.214 0.000 0.628 195 A CB -0.624 18.165 19.000 -0.353 0.000 0.814 195 A HN 0.348 nan 8.150 nan 0.000 0.444 196 F N -0.979 118.896 119.950 -0.124 0.000 2.187 196 F HA -0.016 4.510 4.527 -0.002 0.000 0.295 196 F C 2.013 177.831 175.800 0.031 0.000 1.091 196 F CA 1.065 58.999 58.000 -0.111 0.000 1.308 196 F CB -0.499 38.399 39.000 -0.169 0.000 1.030 196 F HN 0.241 nan 8.300 nan 0.000 0.487 197 L N 0.781 122.114 121.223 0.182 0.000 2.012 197 L HA -0.240 4.099 4.340 -0.002 0.000 0.210 197 L C 1.721 178.647 176.870 0.093 0.000 1.073 197 L CA 2.065 56.978 54.840 0.122 0.000 0.748 197 L CB -1.126 40.972 42.059 0.064 0.000 0.891 197 L HN 0.127 nan 8.230 nan 0.000 0.431 198 N N -1.510 117.225 118.700 0.058 0.000 2.244 198 N HA -0.220 4.519 4.740 -0.002 0.000 0.183 198 N C 1.729 177.283 175.510 0.073 0.000 1.016 198 N CA 0.855 53.929 53.050 0.041 0.000 0.866 198 N CB -0.053 38.441 38.487 0.012 0.000 0.980 198 N HN 0.407 nan 8.380 nan 0.000 0.430 199 Q N 1.329 121.200 119.800 0.119 0.000 2.096 199 Q HA 0.106 4.445 4.340 -0.002 0.000 0.197 199 Q C 1.890 178.024 176.000 0.224 0.000 0.964 199 Q CA 1.306 57.229 55.803 0.199 0.000 0.838 199 Q CB -0.252 28.657 28.738 0.285 0.000 0.906 199 Q HN 0.302 nan 8.270 nan 0.000 0.444 200 A N 0.253 123.231 122.820 0.264 0.000 2.024 200 A HA -0.232 4.087 4.320 -0.002 0.000 0.220 200 A C 1.922 179.544 177.584 0.063 0.000 1.164 200 A CA 1.569 53.718 52.037 0.186 0.000 0.643 200 A CB -0.499 18.634 19.000 0.222 0.000 0.806 200 A HN 0.573 nan 8.150 nan 0.000 0.451 201 Q N -0.672 119.153 119.800 0.042 0.000 2.167 201 Q HA -0.026 4.313 4.340 -0.002 0.000 0.202 201 Q C 1.889 177.885 176.000 -0.007 0.000 0.970 201 Q CA 1.154 56.946 55.803 -0.018 0.000 0.855 201 Q CB -0.236 28.494 28.738 -0.013 0.000 0.911 201 Q HN 0.743 nan 8.270 nan 0.000 0.438 202 I N 0.777 121.367 120.570 0.033 0.000 2.252 202 I HA -0.259 3.910 4.170 -0.002 0.000 0.245 202 I C 2.523 178.657 176.117 0.029 0.000 1.102 202 I CA 1.134 62.454 61.300 0.034 0.000 1.385 202 I CB -0.244 37.792 38.000 0.061 0.000 1.064 202 I HN 0.309 nan 8.210 nan 0.000 0.414 203 E N 1.006 121.231 120.200 0.042 0.000 2.077 203 E HA -0.203 4.145 4.350 -0.002 0.000 0.193 203 E C 2.315 178.920 176.600 0.008 0.000 0.989 203 E CA 1.511 57.937 56.400 0.044 0.000 0.800 203 E CB 0.133 29.860 29.700 0.045 0.000 0.746 203 E HN 0.245 nan 8.360 nan 0.000 0.452 204 V N 1.293 121.184 119.914 -0.037 0.000 2.407 204 V HA -0.255 3.864 4.120 -0.002 0.000 0.248 204 V C 2.643 178.697 176.094 -0.066 0.000 1.055 204 V CA 2.150 64.392 62.300 -0.097 0.000 1.049 204 V CB -0.630 31.044 31.823 -0.248 0.000 0.662 204 V HN 0.298 nan 8.190 nan 0.000 0.455 205 R N -0.381 120.090 120.500 -0.048 0.000 2.096 205 R HA -0.116 4.223 4.340 -0.002 0.000 0.235 205 R C 2.228 178.512 176.300 -0.027 0.000 1.127 205 R CA 1.520 57.603 56.100 -0.028 0.000 0.968 205 R CB -0.184 30.105 30.300 -0.018 0.000 0.861 205 R HN 0.453 nan 8.270 nan 0.000 0.440 206 L N 0.303 121.506 121.223 -0.033 0.000 2.072 206 L HA -0.124 4.215 4.340 -0.002 0.000 0.205 206 L C 2.389 179.191 176.870 -0.114 0.000 1.079 206 L CA 0.812 55.615 54.840 -0.062 0.000 0.752 206 L CB -0.353 41.681 42.059 -0.040 0.000 0.906 206 L HN 0.231 nan 8.230 nan 0.000 0.436 207 L N -0.248 120.909 121.223 -0.110 0.000 2.013 207 L HA -0.261 4.078 4.340 -0.002 0.000 0.212 207 L C 2.578 179.439 176.870 -0.015 0.000 1.073 207 L CA 1.517 56.300 54.840 -0.096 0.000 0.753 207 L CB -0.516 41.537 42.059 -0.010 0.000 0.890 207 L HN 0.296 nan 8.230 nan 0.000 0.432 208 E N -0.223 119.977 120.200 -0.000 0.000 2.077 208 E HA -0.268 4.081 4.350 -0.002 0.000 0.193 208 E C 2.161 178.787 176.600 0.044 0.000 0.989 208 E CA 1.193 57.615 56.400 0.037 0.000 0.800 208 E CB -0.164 29.559 29.700 0.038 0.000 0.746 208 E HN 0.272 nan 8.360 nan 0.000 0.452 209 L N 0.449 121.679 121.223 0.012 0.000 2.083 209 L HA -0.164 4.175 4.340 -0.002 0.000 0.209 209 L C 2.169 179.060 176.870 0.035 0.000 1.083 209 L CA 1.532 56.377 54.840 0.008 0.000 0.752 209 L CB -0.102 41.934 42.059 -0.039 0.000 0.899 209 L HN 0.158 nan 8.230 nan 0.000 0.433 210 M N -1.001 118.614 119.600 0.025 0.000 2.098 210 M HA -0.180 4.299 4.480 -0.002 0.000 0.262 210 M C 1.975 178.425 176.300 0.250 0.000 1.072 210 M CA 2.122 57.507 55.300 0.140 0.000 1.133 210 M CB -0.539 32.109 32.600 0.081 0.000 1.344 210 M HN 0.348 nan 8.290 nan 0.000 0.414 211 N N 0.446 119.237 118.700 0.152 0.000 2.149 211 N HA -0.215 4.524 4.740 -0.002 0.000 0.188 211 N C 1.624 177.202 175.510 0.114 0.000 1.019 211 N CA 1.188 54.322 53.050 0.139 0.000 0.857 211 N CB -0.285 38.336 38.487 0.223 0.000 0.997 211 N HN 0.357 nan 8.380 nan 0.000 0.426 212 K N 1.437 121.913 120.400 0.127 0.000 2.209 212 K HA -0.169 4.150 4.320 -0.002 0.000 0.204 212 K C 0.339 177.011 176.600 0.121 0.000 1.048 212 K CA 0.878 57.230 56.287 0.107 0.000 0.940 212 K CB -0.106 32.452 32.500 0.097 0.000 0.729 212 K HN 0.233 nan 8.250 nan 0.000 0.451 213 H N 0.677 119.794 119.070 0.078 0.000 2.722 213 H HA 0.122 4.677 4.556 -0.002 0.000 0.328 213 H C 1.126 176.490 175.328 0.060 0.000 1.067 213 H CA 1.038 57.145 56.048 0.098 0.000 1.447 213 H CB 1.161 31.038 29.762 0.190 0.000 1.469 213 H HN 0.317 nan 8.280 nan 0.000 0.544 214 D N 2.532 122.633 120.400 -0.499 0.000 2.200 214 D HA -0.223 4.416 4.640 -0.002 0.000 0.192 214 D C 1.260 177.431 176.300 -0.216 0.000 1.008 214 D CA 2.197 56.005 54.000 -0.319 0.000 0.872 214 D CB -0.880 39.715 40.800 -0.342 0.000 0.923 214 D HN 0.774 nan 8.370 nan 0.000 0.447 215 T N -4.796 109.648 114.554 -0.184 0.000 2.729 215 T HA 0.506 4.855 4.350 -0.002 0.000 0.298 215 T C 1.362 175.896 174.700 -0.276 0.000 1.013 215 T CA 1.077 63.101 62.100 -0.128 0.000 0.957 215 T CB 1.286 70.165 68.868 0.019 0.000 1.130 215 T HN 0.544 nan 8.240 nan 0.000 0.526 216 E N -0.587 119.488 120.200 -0.208 0.000 2.364 216 E HA 0.206 4.555 4.350 -0.002 0.000 0.196 216 E C 2.196 178.611 176.600 -0.308 0.000 0.990 216 E CA 0.589 56.854 56.400 -0.224 0.000 0.886 216 E CB -0.679 29.019 29.700 -0.003 0.000 0.866 216 E HN 0.786 nan 8.360 nan 0.000 0.493 217 M N 0.970 120.431 119.600 -0.231 0.000 2.143 217 M HA -0.234 4.245 4.480 -0.002 0.000 0.258 217 M C 2.380 178.328 176.300 -0.587 0.000 1.071 217 M CA 2.416 57.606 55.300 -0.184 0.000 1.088 217 M CB -0.465 32.113 32.600 -0.035 0.000 1.360 217 M HN 0.446 nan 8.290 nan 0.000 0.404 218 K N 0.623 120.350 120.400 -1.122 0.000 2.293 218 K HA -0.208 4.111 4.320 -0.002 0.000 0.204 218 K C 0.992 177.181 176.600 -0.686 0.000 1.045 218 K CA 1.722 57.219 56.287 -1.318 0.000 0.933 218 K CB -0.644 31.282 32.500 -0.956 0.000 0.736 218 K HN 0.459 nan 8.250 nan 0.000 0.463 219 Y N -0.562 119.505 120.300 -0.388 0.000 2.502 219 Y HA 0.001 4.550 4.550 -0.002 0.000 0.295 219 Y C 0.561 176.256 175.900 -0.341 0.000 1.193 219 Y CA -0.396 57.507 58.100 -0.328 0.000 1.295 219 Y CB 0.055 38.297 38.460 -0.363 0.000 1.059 219 Y HN 0.046 nan 8.280 nan 0.000 0.514 220 Y N -0.359 119.945 120.300 0.006 0.000 2.461 220 Y HA 0.117 4.666 4.550 -0.002 0.000 0.277 220 Y C 0.211 176.175 175.900 0.105 0.000 1.182 220 Y CA -0.422 57.711 58.100 0.056 0.000 1.276 220 Y CB 0.144 38.629 38.460 0.041 0.000 1.087 220 Y HN -0.045 nan 8.280 nan 0.000 0.519 221 I N -0.425 120.267 120.570 0.204 0.000 2.433 221 I HA 0.167 4.336 4.170 -0.002 0.000 0.292 221 I C 0.093 176.341 176.117 0.218 0.000 1.001 221 I CA -1.829 59.618 61.300 0.246 0.000 1.119 221 I CB 1.349 39.467 38.000 0.196 0.000 1.289 221 I HN -0.349 nan 8.210 nan 0.000 0.438 222 V N 6.760 126.822 119.914 0.246 0.000 2.814 222 V HA -0.074 4.045 4.120 -0.002 0.000 0.307 222 V C 0.316 176.612 176.094 0.337 0.000 1.089 222 V CA 0.259 62.704 62.300 0.241 0.000 1.212 222 V CB 0.149 32.049 31.823 0.128 0.000 0.912 222 V HN 0.792 nan 8.190 nan 0.000 0.497 223 H N 6.388 125.602 119.070 0.241 0.000 2.604 223 H HA 0.343 4.898 4.556 -0.002 0.000 0.306 223 H C -0.522 174.957 175.328 0.252 0.000 1.075 223 H CA -1.068 55.105 56.048 0.208 0.000 1.357 223 H CB 1.491 31.346 29.762 0.155 0.000 1.426 223 H HN 0.612 nan 8.280 nan 0.000 0.470 224 L N 6.184 127.341 121.223 -0.110 0.000 2.278 224 L HA 0.156 4.495 4.340 -0.002 0.000 0.287 224 L C 0.702 177.213 176.870 -0.599 0.000 1.072 224 L CA 0.089 54.695 54.840 -0.391 0.000 0.819 224 L CB 0.737 42.621 42.059 -0.292 0.000 1.176 224 L HN 0.674 nan 8.230 nan 0.000 0.435 225 K N 4.864 124.943 120.400 -0.535 0.000 2.116 225 K HA 0.107 4.426 4.320 -0.002 0.000 0.203 225 K C 0.025 176.522 176.600 -0.172 0.000 1.052 225 K CA 1.001 57.051 56.287 -0.395 0.000 0.952 225 K CB 0.158 32.545 32.500 -0.188 0.000 0.729 225 K HN 0.748 nan 8.250 nan 0.000 0.446 226 R N -0.581 119.831 120.500 -0.146 0.000 2.888 226 R HA 0.205 4.544 4.340 -0.002 0.000 0.277 226 R C -1.490 174.783 176.300 -0.044 0.000 0.981 226 R CA -1.042 55.015 56.100 -0.072 0.000 0.841 226 R CB 0.650 30.935 30.300 -0.024 0.000 1.405 226 R HN 0.093 nan 8.270 nan 0.000 0.472 227 H N -0.615 118.439 119.070 -0.026 0.000 3.012 227 H HA 0.757 5.312 4.556 -0.002 0.000 0.367 227 H C -1.366 174.009 175.328 0.079 0.000 1.211 227 H CA -0.807 55.172 56.048 -0.114 0.000 1.139 227 H CB 2.328 32.002 29.762 -0.147 0.000 1.838 227 H HN 0.614 nan 8.280 nan 0.000 0.550 228 F N -0.264 119.752 119.950 0.111 0.000 2.713 228 F HA 0.568 5.094 4.527 -0.002 0.000 0.311 228 F C -1.676 174.194 175.800 0.117 0.000 1.141 228 F CA -1.426 56.627 58.000 0.089 0.000 0.939 228 F CB 1.566 40.601 39.000 0.057 0.000 1.325 228 F HN 0.310 nan 8.300 nan 0.000 0.453 229 M N 2.775 122.589 119.600 0.356 0.000 2.157 229 M HA 0.440 4.919 4.480 -0.002 0.000 0.354 229 M C -1.686 174.816 176.300 0.336 0.000 1.170 229 M CA -0.363 55.075 55.300 0.231 0.000 1.060 229 M CB 1.045 33.727 32.600 0.135 0.000 1.615 229 M HN 0.755 nan 8.290 nan 0.000 0.460 230 F N 3.516 123.489 119.950 0.038 0.000 2.585 230 F HA 0.422 4.948 4.527 -0.002 0.000 0.319 230 F C 0.212 175.872 175.800 -0.232 0.000 1.165 230 F CA -0.517 57.409 58.000 -0.124 0.000 0.949 230 F CB 1.008 39.872 39.000 -0.226 0.000 1.218 230 F HN 0.736 nan 8.300 nan 0.000 0.453 231 R N 4.047 124.034 120.500 -0.854 0.000 3.301 231 R HA -0.331 4.008 4.340 -0.002 0.000 0.249 231 R C 0.260 176.433 176.300 -0.212 0.000 0.964 231 R CA 1.031 56.755 56.100 -0.628 0.000 0.653 231 R CB -1.841 27.882 30.300 -0.963 0.000 1.043 231 R HN 0.858 nan 8.270 nan 0.000 0.454 232 N N -0.944 117.659 118.700 -0.162 0.000 2.782 232 N HA -0.183 4.556 4.740 -0.002 0.000 0.251 232 N C -1.170 174.196 175.510 -0.239 0.000 1.101 232 N CA 1.448 54.413 53.050 -0.142 0.000 0.764 232 N CB -0.446 37.964 38.487 -0.128 0.000 1.122 232 N HN 0.528 nan 8.380 nan 0.000 0.561 233 H N -0.182 118.868 119.070 -0.032 0.000 2.489 233 H HA 0.343 4.898 4.556 -0.002 0.000 0.343 233 H C -0.276 175.038 175.328 -0.023 0.000 1.086 233 H CA -0.876 55.169 56.048 -0.005 0.000 1.198 233 H CB 1.373 31.127 29.762 -0.014 0.000 1.490 233 H HN 0.096 nan 8.280 nan 0.000 0.504 234 L N 3.237 124.517 121.223 0.094 0.000 2.455 234 L HA 0.122 4.461 4.340 -0.002 0.000 0.272 234 L C -0.634 176.199 176.870 -0.062 0.000 1.174 234 L CA -0.084 54.763 54.840 0.013 0.000 0.869 234 L CB -0.062 42.010 42.059 0.021 0.000 1.130 234 L HN 0.592 nan 8.230 nan 0.000 0.474 235 C N 6.099 125.225 119.300 -0.290 0.000 2.369 235 C HA 0.529 4.988 4.460 -0.002 0.000 0.322 235 C C -0.196 174.490 174.990 -0.507 0.000 1.258 235 C CA -1.140 57.605 59.018 -0.455 0.000 1.487 235 C CB 0.796 28.027 27.740 -0.849 0.000 2.165 235 C HN 0.676 nan 8.230 nan 0.000 0.483 236 L N 3.550 124.583 121.223 -0.318 0.000 2.287 236 L HA 0.549 4.888 4.340 -0.002 0.000 0.287 236 L C -0.436 176.163 176.870 -0.452 0.000 1.022 236 L CA -0.479 54.124 54.840 -0.395 0.000 0.814 236 L CB 1.150 42.977 42.059 -0.386 0.000 1.217 236 L HN 0.369 nan 8.230 nan 0.000 0.420 237 V N 4.070 123.717 119.914 -0.446 0.000 2.364 237 V HA 0.349 4.468 4.120 -0.002 0.000 0.272 237 V C -0.185 175.696 176.094 -0.355 0.000 1.036 237 V CA -0.096 62.027 62.300 -0.295 0.000 0.880 237 V CB 0.759 32.481 31.823 -0.169 0.000 0.991 237 V HN 0.375 nan 8.190 nan 0.000 0.460 238 F N 2.554 122.474 119.950 -0.051 0.000 2.507 238 F HA 0.457 4.983 4.527 -0.001 0.000 0.327 238 F C 0.817 176.617 175.800 0.000 0.000 1.068 238 F CA -1.096 56.884 58.000 -0.033 0.000 0.965 238 F CB 1.269 40.269 39.000 0.000 0.000 1.192 238 F HN 0.620 nan 8.300 nan 0.000 0.476 239 E N 1.150 121.499 120.200 0.249 0.000 2.437 239 E HA 0.114 4.463 4.350 -0.002 0.000 0.263 239 E C -0.577 176.122 176.600 0.165 0.000 1.030 239 E CA -0.591 55.925 56.400 0.193 0.000 0.934 239 E CB 0.650 30.480 29.700 0.217 0.000 0.943 239 E HN 0.506 nan 8.360 nan 0.000 0.444 240 M N 3.868 123.546 119.600 0.130 0.000 2.143 240 M HA 0.251 4.730 4.480 -0.002 0.000 0.348 240 M C -1.480 174.852 176.300 0.054 0.000 1.375 240 M CA 0.066 55.422 55.300 0.094 0.000 1.124 240 M CB 0.130 32.803 32.600 0.121 0.000 1.669 240 M HN 0.584 nan 8.290 nan 0.000 0.469 241 L N 2.060 123.292 121.223 0.016 0.000 2.299 241 L HA 0.668 5.007 4.340 -0.002 0.000 0.268 241 L C 0.466 177.287 176.870 -0.082 0.000 1.012 241 L CA -0.793 54.039 54.840 -0.014 0.000 0.816 241 L CB 1.638 43.692 42.059 -0.007 0.000 1.355 241 L HN 0.711 nan 8.230 nan 0.000 0.457 242 S N -1.611 114.026 115.700 -0.104 0.000 2.496 242 S HA 0.438 4.907 4.470 -0.002 0.000 0.260 242 S C -0.566 173.889 174.600 -0.242 0.000 1.122 242 S CA -0.392 57.660 58.200 -0.247 0.000 1.019 242 S CB 0.225 63.328 63.200 -0.163 0.000 1.226 242 S HN 0.234 nan 8.310 nan 0.000 0.502 243 Y N 2.353 122.652 120.300 -0.002 0.000 2.357 243 Y HA 0.242 4.792 4.550 -0.001 0.000 0.340 243 Y C 0.900 176.793 175.900 -0.012 0.000 1.260 243 Y CA -0.302 57.795 58.100 -0.005 0.000 1.425 243 Y CB 0.169 38.623 38.460 -0.009 0.000 1.326 243 Y HN 0.671 nan 8.280 nan 0.000 0.580 244 N N 0.068 118.872 118.700 0.173 0.000 2.434 244 N HA 0.168 4.907 4.740 -0.002 0.000 0.266 244 N C 0.181 175.725 175.510 0.056 0.000 1.223 244 N CA -0.529 52.568 53.050 0.077 0.000 0.972 244 N CB 0.530 39.059 38.487 0.070 0.000 1.207 244 N HN 0.652 nan 8.380 nan 0.000 0.525 245 L N -1.011 120.198 121.223 -0.022 0.000 2.275 245 L HA -0.125 4.214 4.340 -0.002 0.000 0.215 245 L C 1.661 178.550 176.870 0.032 0.000 1.119 245 L CA 1.045 55.845 54.840 -0.067 0.000 0.790 245 L CB -0.563 41.374 42.059 -0.203 0.000 0.919 245 L HN 0.618 nan 8.230 nan 0.000 0.443 246 Y N 1.385 121.686 120.300 0.003 0.000 2.133 246 Y HA -0.250 4.299 4.550 -0.002 0.000 0.287 246 Y C 2.341 178.261 175.900 0.033 0.000 1.134 246 Y CA 1.582 59.718 58.100 0.061 0.000 1.133 246 Y CB -0.176 38.336 38.460 0.088 0.000 0.987 246 Y HN 0.198 nan 8.280 nan 0.000 0.502 247 D N 0.325 120.726 120.400 0.001 0.000 2.133 247 D HA -0.222 4.416 4.640 -0.002 0.000 0.195 247 D C 2.170 178.317 176.300 -0.255 0.000 0.997 247 D CA 1.609 55.529 54.000 -0.133 0.000 0.840 247 D CB -0.565 40.242 40.800 0.012 0.000 0.947 247 D HN 0.385 nan 8.370 nan 0.000 0.452 248 L N 0.717 121.850 121.223 -0.150 0.000 2.046 248 L HA -0.099 4.240 4.340 -0.002 0.000 0.208 248 L C 2.296 179.042 176.870 -0.205 0.000 1.077 248 L CA 1.262 56.020 54.840 -0.135 0.000 0.747 248 L CB -0.538 41.515 42.059 -0.010 0.000 0.896 248 L HN 0.015 nan 8.230 nan 0.000 0.432 249 L N -0.853 120.231 121.223 -0.232 0.000 2.046 249 L HA -0.221 4.118 4.340 -0.002 0.000 0.208 249 L C 2.808 179.260 176.870 -0.695 0.000 1.077 249 L CA 1.462 56.131 54.840 -0.286 0.000 0.747 249 L CB -0.547 41.454 42.059 -0.097 0.000 0.896 249 L HN 0.326 nan 8.230 nan 0.000 0.432 250 R N 0.447 120.390 120.500 -0.928 0.000 2.083 250 R HA -0.220 4.119 4.340 -0.002 0.000 0.237 250 R C 2.094 177.944 176.300 -0.750 0.000 1.137 250 R CA 1.831 57.182 56.100 -1.249 0.000 0.951 250 R CB -0.409 29.419 30.300 -0.787 0.000 0.851 250 R HN 0.428 nan 8.270 nan 0.000 0.434 251 N N 0.114 118.525 118.700 -0.481 0.000 2.258 251 N HA -0.143 4.596 4.740 -0.002 0.000 0.187 251 N C 0.812 176.158 175.510 -0.273 0.000 1.012 251 N CA 1.756 54.609 53.050 -0.328 0.000 0.870 251 N CB -0.005 38.316 38.487 -0.276 0.000 0.977 251 N HN 0.375 nan 8.380 nan 0.000 0.434 252 T N -1.552 112.825 114.554 -0.296 0.000 3.278 252 T HA 0.123 4.472 4.350 -0.002 0.000 0.251 252 T C 0.160 174.728 174.700 -0.221 0.000 1.039 252 T CA -0.412 61.565 62.100 -0.205 0.000 0.935 252 T CB -0.246 68.538 68.868 -0.140 0.000 1.034 252 T HN 0.131 nan 8.240 nan 0.000 0.575 253 N N 1.441 119.950 118.700 -0.319 0.000 2.710 253 N HA -0.236 4.503 4.740 -0.002 0.000 0.249 253 N C -0.281 175.179 175.510 -0.084 0.000 1.059 253 N CA 1.073 53.986 53.050 -0.227 0.000 0.720 253 N CB -2.339 36.115 38.487 -0.054 0.000 0.983 253 N HN 0.688 nan 8.380 nan 0.000 0.544 254 F N -2.426 117.483 119.950 -0.067 0.000 3.093 254 F HA -0.314 4.212 4.527 -0.003 0.000 0.287 254 F C 1.640 177.413 175.800 -0.045 0.000 0.882 254 F CA 1.296 59.265 58.000 -0.052 0.000 1.063 254 F CB -2.063 36.918 39.000 -0.033 0.000 1.097 254 F HN 0.477 nan 8.300 nan 0.000 0.604 255 R N 1.143 121.662 120.500 0.032 0.000 2.276 255 R HA 0.478 4.817 4.340 -0.002 0.000 0.196 255 R C 1.121 177.408 176.300 -0.021 0.000 0.961 255 R CA 0.785 56.887 56.100 0.003 0.000 1.024 255 R CB 0.208 30.495 30.300 -0.023 0.000 0.940 255 R HN 0.879 nan 8.270 nan 0.000 0.480 256 G N 0.580 109.380 108.800 0.000 0.000 2.663 256 G HA2 -0.098 3.861 3.960 -0.002 0.000 0.686 256 G HA3 -0.098 3.861 3.960 -0.002 0.000 0.686 256 G C -0.396 174.534 174.900 0.050 0.000 1.246 256 G CA -0.454 44.657 45.100 0.018 0.000 0.795 256 G HN 0.561 nan 8.290 nan 0.000 0.627 257 V N -0.906 119.091 119.914 0.138 0.000 2.997 257 V HA 0.915 5.034 4.120 -0.002 0.000 0.311 257 V C 1.190 177.447 176.094 0.273 0.000 1.066 257 V CA 0.316 62.710 62.300 0.157 0.000 1.039 257 V CB 1.328 33.250 31.823 0.166 0.000 1.081 257 V HN 2.449 nan 8.190 nan 0.000 0.467 258 S N 1.912 117.726 115.700 0.190 0.000 2.584 258 S HA 0.160 4.629 4.470 -0.002 0.000 0.270 258 S C 0.809 175.436 174.600 0.045 0.000 1.346 258 S CA -0.058 58.313 58.200 0.285 0.000 1.018 258 S CB 0.703 64.014 63.200 0.185 0.000 0.899 258 S HN 0.957 nan 8.310 nan 0.000 0.542 259 L N 1.683 122.796 121.223 -0.184 0.000 2.127 259 L HA -0.079 4.260 4.340 -0.002 0.000 0.211 259 L C 2.048 178.630 176.870 -0.480 0.000 1.089 259 L CA 1.648 56.096 54.840 -0.655 0.000 0.757 259 L CB -1.240 40.252 42.059 -0.944 0.000 0.899 259 L HN 0.709 nan 8.230 nan 0.000 0.434 260 N N -0.805 117.653 118.700 -0.403 0.000 2.084 260 N HA -0.186 4.553 4.740 -0.002 0.000 0.190 260 N C 1.771 177.093 175.510 -0.313 0.000 1.030 260 N CA 1.398 54.248 53.050 -0.334 0.000 0.849 260 N CB -0.431 37.903 38.487 -0.255 0.000 1.012 260 N HN 0.261 nan 8.380 nan 0.000 0.423 261 L N 1.215 122.260 121.223 -0.298 0.000 2.109 261 L HA 0.006 4.345 4.340 -0.002 0.000 0.207 261 L C 1.949 178.473 176.870 -0.577 0.000 1.086 261 L CA 1.474 56.032 54.840 -0.470 0.000 0.760 261 L CB -1.011 40.812 42.059 -0.393 0.000 0.910 261 L HN 0.080 nan 8.230 nan 0.000 0.437 262 T N -0.497 113.894 114.554 -0.271 0.000 2.684 262 T HA -0.263 4.086 4.350 -0.002 0.000 0.267 262 T C 2.014 176.703 174.700 -0.020 0.000 1.036 262 T CA 1.770 63.824 62.100 -0.076 0.000 1.148 262 T CB -0.275 68.486 68.868 -0.178 0.000 0.863 262 T HN 0.325 nan 8.240 nan 0.000 0.436 263 R N 1.070 121.489 120.500 -0.136 0.000 2.081 263 R HA -0.085 4.254 4.340 -0.002 0.000 0.235 263 R C 2.326 178.635 176.300 0.015 0.000 1.131 263 R CA 1.449 57.480 56.100 -0.116 0.000 0.960 263 R CB -0.079 29.864 30.300 -0.595 0.000 0.856 263 R HN 0.343 nan 8.270 nan 0.000 0.436 264 K N -0.398 119.921 120.400 -0.135 0.000 2.063 264 K HA -0.148 4.171 4.320 -0.002 0.000 0.208 264 K C 1.991 178.618 176.600 0.045 0.000 1.048 264 K CA 1.667 57.893 56.287 -0.102 0.000 0.928 264 K CB -0.239 32.125 32.500 -0.226 0.000 0.713 264 K HN 0.093 nan 8.250 nan 0.000 0.442 265 F N 1.051 121.024 119.950 0.038 0.000 2.102 265 F HA -0.142 4.383 4.527 -0.002 0.000 0.298 265 F C 2.580 178.415 175.800 0.057 0.000 1.105 265 F CA 0.907 58.931 58.000 0.040 0.000 1.239 265 F CB -1.265 37.765 39.000 0.051 0.000 0.991 265 F HN 0.024 nan 8.300 nan 0.000 0.474 266 A N -0.512 122.519 122.820 0.351 0.000 1.908 266 A HA -0.287 4.032 4.320 -0.002 0.000 0.218 266 A C 2.242 179.973 177.584 0.244 0.000 1.181 266 A CA 1.973 54.230 52.037 0.367 0.000 0.627 266 A CB -1.039 18.311 19.000 0.582 0.000 0.818 266 A HN 0.488 nan 8.150 nan 0.000 0.445 267 Q N -0.773 119.112 119.800 0.142 0.000 2.079 267 Q HA -0.223 4.116 4.340 -0.002 0.000 0.200 267 Q C 2.235 178.072 176.000 -0.272 0.000 0.974 267 Q CA 1.705 57.332 55.803 -0.293 0.000 0.840 267 Q CB -0.163 28.366 28.738 -0.348 0.000 0.898 267 Q HN 0.797 nan 8.270 nan 0.000 0.430 268 Q N -0.686 118.990 119.800 -0.208 0.000 2.084 268 Q HA -0.148 4.191 4.340 -0.002 0.000 0.202 268 Q C 2.122 177.822 176.000 -0.501 0.000 0.978 268 Q CA 1.312 56.812 55.803 -0.505 0.000 0.844 268 Q CB 0.001 28.578 28.738 -0.269 0.000 0.898 268 Q HN 0.429 nan 8.270 nan 0.000 0.426 269 M N -0.175 119.312 119.600 -0.188 0.000 2.159 269 M HA -0.166 4.313 4.480 -0.002 0.000 0.263 269 M C 2.289 178.540 176.300 -0.082 0.000 1.063 269 M CA 1.019 56.255 55.300 -0.107 0.000 1.110 269 M CB -1.060 31.533 32.600 -0.012 0.000 1.374 269 M HN 0.358 nan 8.290 nan 0.000 0.411 270 C N 0.207 119.462 119.300 -0.075 0.000 2.425 270 C HA -0.124 4.335 4.460 -0.002 0.000 0.277 270 C C 2.814 177.767 174.990 -0.062 0.000 1.280 270 C CA 1.370 60.361 59.018 -0.044 0.000 1.744 270 C CB -1.136 26.564 27.740 -0.066 0.000 1.989 270 C HN 0.566 nan 8.230 nan 0.000 0.491 271 T N 0.936 115.394 114.554 -0.161 0.000 2.857 271 T HA -0.027 4.322 4.350 -0.002 0.000 0.266 271 T C 2.147 176.853 174.700 0.009 0.000 1.048 271 T CA 1.291 63.334 62.100 -0.095 0.000 1.139 271 T CB -0.354 68.415 68.868 -0.166 0.000 0.874 271 T HN 0.619 nan 8.240 nan 0.000 0.455 272 A N 1.820 124.591 122.820 -0.081 0.000 1.865 272 A HA -0.051 4.268 4.320 -0.002 0.000 0.217 272 A C 2.304 180.017 177.584 0.215 0.000 1.191 272 A CA 1.312 53.429 52.037 0.132 0.000 0.623 272 A CB -0.974 18.076 19.000 0.084 0.000 0.826 272 A HN 0.458 nan 8.150 nan 0.000 0.444 273 L N -1.254 120.042 121.223 0.121 0.000 2.046 273 L HA -0.182 4.157 4.340 -0.002 0.000 0.208 273 L C 2.595 179.550 176.870 0.142 0.000 1.077 273 L CA 1.324 56.242 54.840 0.131 0.000 0.747 273 L CB -0.603 41.513 42.059 0.096 0.000 0.896 273 L HN 0.468 nan 8.230 nan 0.000 0.432 274 L N -0.572 120.734 121.223 0.137 0.000 2.083 274 L HA -0.244 4.095 4.340 -0.002 0.000 0.209 274 L C 2.321 179.306 176.870 0.191 0.000 1.083 274 L CA 1.610 56.537 54.840 0.145 0.000 0.752 274 L CB -0.629 41.512 42.059 0.137 0.000 0.899 274 L HN 0.097 nan 8.230 nan 0.000 0.433 275 F N -0.207 119.791 119.950 0.081 0.000 2.075 275 F HA -0.208 4.318 4.527 -0.002 0.000 0.297 275 F C 2.107 177.943 175.800 0.059 0.000 1.113 275 F CA 1.829 59.879 58.000 0.082 0.000 1.218 275 F CB -0.556 38.509 39.000 0.109 0.000 0.984 275 F HN 0.023 nan 8.300 nan 0.000 0.472 276 L N 0.025 121.249 121.223 0.003 0.000 2.079 276 L HA -0.216 4.123 4.340 -0.002 0.000 0.210 276 L C 2.622 179.429 176.870 -0.106 0.000 1.081 276 L CA 1.266 56.041 54.840 -0.109 0.000 0.752 276 L CB -1.268 40.858 42.059 0.112 0.000 0.896 276 L HN 0.279 nan 8.230 nan 0.000 0.433 277 A N -0.397 122.411 122.820 -0.020 0.000 2.168 277 A HA -0.049 4.270 4.320 -0.002 0.000 0.215 277 A C 1.356 178.913 177.584 -0.045 0.000 1.152 277 A CA 0.779 52.812 52.037 -0.007 0.000 0.716 277 A CB -0.856 18.171 19.000 0.046 0.000 0.794 277 A HN 0.487 nan 8.150 nan 0.000 0.465 278 T N -1.704 112.796 114.554 -0.089 0.000 2.933 278 T HA 0.156 4.505 4.350 -0.002 0.000 0.306 278 T C -1.388 173.234 174.700 -0.130 0.000 1.045 278 T CA -0.456 61.587 62.100 -0.095 0.000 1.143 278 T CB 0.669 69.467 68.868 -0.116 0.000 1.003 278 T HN 0.091 nan 8.240 nan 0.000 0.540 279 P HA -0.035 nan 4.420 nan 0.000 0.216 279 P C 1.244 178.487 177.300 -0.096 0.000 1.153 279 P CA 0.937 63.996 63.100 -0.068 0.000 0.848 279 P CB 0.022 31.700 31.700 -0.036 0.000 0.787 280 E N -1.076 119.051 120.200 -0.121 0.000 2.331 280 E HA -0.132 4.217 4.350 -0.002 0.000 0.199 280 E C 1.696 178.175 176.600 -0.202 0.000 1.008 280 E CA 0.935 57.249 56.400 -0.143 0.000 0.843 280 E CB -0.607 29.001 29.700 -0.153 0.000 0.761 280 E HN 0.294 nan 8.360 nan 0.000 0.507 281 L N -1.601 119.466 121.223 -0.260 0.000 2.546 281 L HA 0.165 4.504 4.340 -0.002 0.000 0.182 281 L C 0.598 177.379 176.870 -0.148 0.000 1.167 281 L CA 0.030 54.715 54.840 -0.258 0.000 0.845 281 L CB -0.064 41.735 42.059 -0.433 0.000 1.134 281 L HN -0.193 nan 8.230 nan 0.000 0.500 282 S N 1.177 116.800 115.700 -0.128 0.000 3.628 282 S HA -0.143 4.326 4.470 -0.002 0.000 0.373 282 S C -0.113 174.481 174.600 -0.011 0.000 0.968 282 S CA 0.204 58.373 58.200 -0.051 0.000 1.215 282 S CB -1.538 61.640 63.200 -0.036 0.000 0.912 282 S HN 0.239 nan 8.310 nan 0.000 0.495 283 I N 1.596 122.166 120.570 -0.001 0.000 2.353 283 I HA 0.405 4.574 4.170 -0.002 0.000 0.293 283 I C 0.471 176.669 176.117 0.135 0.000 0.992 283 I CA -0.528 60.814 61.300 0.070 0.000 1.268 283 I CB 1.155 39.202 38.000 0.078 0.000 1.387 283 I HN 0.257 nan 8.210 nan 0.000 0.478 284 I N 5.440 126.105 120.570 0.158 0.000 2.330 284 I HA 0.157 4.326 4.170 -0.002 0.000 0.289 284 I C 1.298 177.525 176.117 0.182 0.000 1.001 284 I CA -0.537 60.871 61.300 0.180 0.000 1.193 284 I CB 1.158 39.278 38.000 0.201 0.000 1.345 284 I HN 0.691 nan 8.210 nan 0.000 0.461 285 H N 5.610 124.725 119.070 0.075 0.000 2.290 285 H HA -0.194 4.361 4.556 -0.002 0.000 0.298 285 H C 1.283 176.570 175.328 -0.069 0.000 1.087 285 H CA 2.611 58.614 56.048 -0.074 0.000 1.291 285 H CB 0.463 30.098 29.762 -0.211 0.000 1.369 285 H HN 0.883 nan 8.280 nan 0.000 0.492 286 C N -0.381 118.988 119.300 0.115 0.000 5.102 286 C HA -0.177 4.282 4.460 -0.002 0.000 0.236 286 C C 0.438 175.467 174.990 0.066 0.000 1.316 286 C CA 1.113 60.157 59.018 0.044 0.000 1.394 286 C CB -1.810 25.928 27.740 -0.004 0.000 1.902 286 C HN 0.762 nan 8.230 nan 0.000 0.644 287 D N -0.320 120.221 120.400 0.235 0.000 3.118 287 D HA 0.313 4.952 4.640 -0.002 0.000 0.352 287 D C -0.032 176.341 176.300 0.121 0.000 1.498 287 D CA -0.187 53.905 54.000 0.153 0.000 0.759 287 D CB 0.000 40.824 40.800 0.039 0.000 1.251 287 D HN 0.481 nan 8.370 nan 0.000 0.504 288 L N 1.915 123.136 121.223 -0.003 0.000 2.462 288 L HA 0.253 4.592 4.340 -0.002 0.000 0.272 288 L C 0.565 177.260 176.870 -0.291 0.000 1.166 288 L CA 0.621 55.295 54.840 -0.277 0.000 0.880 288 L CB 0.360 42.264 42.059 -0.259 0.000 1.142 288 L HN 0.152 nan 8.230 nan 0.000 0.473 289 K N 2.418 122.584 120.400 -0.390 0.000 2.615 289 K HA 0.396 4.715 4.320 -0.002 0.000 0.291 289 K C -2.804 173.566 176.600 -0.382 0.000 1.017 289 K CA -1.496 54.399 56.287 -0.654 0.000 0.882 289 K CB 1.209 33.343 32.500 -0.609 0.000 1.522 289 K HN -0.083 nan 8.250 nan 0.000 0.412 290 P HA -0.151 nan 4.420 nan 0.000 0.218 290 P C 0.407 177.676 177.300 -0.051 0.000 1.148 290 P CA 1.378 64.414 63.100 -0.107 0.000 0.822 290 P CB 0.146 31.887 31.700 0.068 0.000 0.784 291 E N -1.149 119.022 120.200 -0.048 0.000 2.338 291 E HA -0.097 4.252 4.350 -0.002 0.000 0.197 291 E C 1.126 177.695 176.600 -0.052 0.000 1.007 291 E CA 0.745 57.136 56.400 -0.015 0.000 0.849 291 E CB -0.622 29.056 29.700 -0.037 0.000 0.774 291 E HN 0.222 nan 8.360 nan 0.000 0.506 292 N N -0.194 118.442 118.700 -0.107 0.000 2.235 292 N HA 0.158 4.897 4.740 -0.002 0.000 0.209 292 N C -0.640 174.787 175.510 -0.138 0.000 1.122 292 N CA 0.151 53.130 53.050 -0.117 0.000 0.845 292 N CB 0.728 39.135 38.487 -0.133 0.000 1.004 292 N HN 0.127 nan 8.380 nan 0.000 0.499 293 I N 1.288 121.779 120.570 -0.132 0.000 2.382 293 I HA 0.277 4.446 4.170 -0.002 0.000 0.286 293 I C -0.873 175.186 176.117 -0.096 0.000 1.002 293 I CA -0.718 60.505 61.300 -0.127 0.000 1.135 293 I CB 1.487 39.375 38.000 -0.186 0.000 1.288 293 I HN -0.333 nan 8.210 nan 0.000 0.448 294 L N 6.739 127.930 121.223 -0.054 0.000 2.334 294 L HA 0.510 4.849 4.340 -0.002 0.000 0.276 294 L C -0.141 176.727 176.870 -0.003 0.000 1.014 294 L CA -0.374 54.450 54.840 -0.026 0.000 0.815 294 L CB 1.679 43.725 42.059 -0.022 0.000 1.268 294 L HN 0.420 nan 8.230 nan 0.000 0.428 295 L N 1.694 122.929 121.223 0.020 0.000 2.439 295 L HA 0.069 4.408 4.340 -0.002 0.000 0.269 295 L C 0.904 177.803 176.870 0.049 0.000 1.179 295 L CA -0.237 54.641 54.840 0.064 0.000 0.828 295 L CB 0.879 43.002 42.059 0.107 0.000 1.106 295 L HN 0.835 nan 8.230 nan 0.000 0.467 296 C N 0.884 120.222 119.300 0.064 0.000 2.467 296 C HA 0.013 4.472 4.460 -0.002 0.000 0.279 296 C C 1.031 176.039 174.990 0.030 0.000 1.347 296 C CA 0.198 59.242 59.018 0.043 0.000 1.748 296 C CB -0.938 26.829 27.740 0.045 0.000 1.977 296 C HN 0.827 nan 8.230 nan 0.000 0.501 297 N N -0.132 118.595 118.700 0.046 0.000 2.287 297 N HA 0.186 4.925 4.740 -0.002 0.000 0.289 297 N C -2.489 173.063 175.510 0.069 0.000 1.066 297 N CA -1.241 51.832 53.050 0.040 0.000 0.841 297 N CB 2.110 40.618 38.487 0.036 0.000 1.599 297 N HN -0.103 nan 8.380 nan 0.000 0.476 298 P HA -0.023 nan 4.420 nan 0.000 0.228 298 P C 0.197 177.563 177.300 0.111 0.000 1.151 298 P CA 1.022 64.208 63.100 0.144 0.000 0.770 298 P CB 0.464 32.274 31.700 0.183 0.000 0.786 299 K N -0.476 119.969 120.400 0.075 0.000 2.564 299 K HA 0.268 4.587 4.320 -0.002 0.000 0.205 299 K C 0.574 177.202 176.600 0.047 0.000 1.053 299 K CA -0.086 56.233 56.287 0.054 0.000 1.072 299 K CB 1.396 33.918 32.500 0.037 0.000 0.822 299 K HN 0.152 nan 8.250 nan 0.000 0.497 300 R N -0.771 119.768 120.500 0.064 0.000 2.869 300 R HA 0.207 4.546 4.340 -0.002 0.000 0.263 300 R C 0.814 177.174 176.300 0.101 0.000 1.066 300 R CA -0.236 55.900 56.100 0.059 0.000 0.960 300 R CB 1.345 31.675 30.300 0.050 0.000 1.221 300 R HN 0.000 nan 8.270 nan 0.000 0.474 301 S N -0.750 115.006 115.700 0.092 0.000 2.540 301 S HA 0.237 4.706 4.470 -0.002 0.000 0.218 301 S C 0.607 175.349 174.600 0.236 0.000 0.977 301 S CA -0.290 58.000 58.200 0.150 0.000 0.918 301 S CB 0.554 63.741 63.200 -0.021 0.000 0.806 301 S HN 0.630 nan 8.310 nan 0.000 0.496 302 A N 2.545 125.467 122.820 0.169 0.000 2.546 302 A HA 0.533 4.852 4.320 -0.002 0.000 0.243 302 A C 0.330 178.039 177.584 0.208 0.000 1.063 302 A CA -0.350 51.799 52.037 0.187 0.000 0.757 302 A CB -0.541 18.526 19.000 0.112 0.000 0.991 302 A HN 0.842 nan 8.150 nan 0.000 0.503 303 I N -1.015 119.704 120.570 0.248 0.000 3.002 303 I HA 0.814 4.983 4.170 -0.002 0.000 0.310 303 I C -0.460 175.783 176.117 0.210 0.000 1.087 303 I CA -1.136 60.268 61.300 0.172 0.000 1.017 303 I CB 2.303 40.353 38.000 0.083 0.000 1.226 303 I HN 0.489 nan 8.210 nan 0.000 0.443 304 K N 2.903 123.383 120.400 0.134 0.000 2.508 304 K HA 0.609 4.928 4.320 -0.002 0.000 0.260 304 K C -1.454 175.208 176.600 0.103 0.000 0.949 304 K CA -0.751 55.633 56.287 0.160 0.000 0.834 304 K CB 3.060 35.645 32.500 0.143 0.000 1.365 304 K HN 0.544 nan 8.250 nan 0.000 0.437 305 I N 2.709 123.372 120.570 0.155 0.000 2.396 305 I HA 0.231 4.400 4.170 -0.002 0.000 0.292 305 I C 0.356 176.594 176.117 0.202 0.000 0.999 305 I CA -0.829 60.536 61.300 0.107 0.000 1.310 305 I CB 1.308 39.391 38.000 0.138 0.000 1.404 305 I HN 0.326 nan 8.210 nan 0.000 0.496 306 V N 1.428 121.387 119.914 0.075 0.000 3.166 306 V HA 0.641 4.760 4.120 -0.002 0.000 0.317 306 V C -0.460 175.670 176.094 0.060 0.000 1.136 306 V CA -0.733 61.612 62.300 0.075 0.000 1.035 306 V CB 1.659 33.417 31.823 -0.109 0.000 1.110 306 V HN 0.872 nan 8.190 nan 0.000 0.450 307 D N -0.164 120.255 120.400 0.033 0.000 3.515 307 D HA -0.207 4.432 4.640 -0.002 0.000 0.247 307 D C -0.589 175.537 176.300 -0.289 0.000 1.084 307 D CA 0.795 54.742 54.000 -0.088 0.000 1.030 307 D CB -1.387 39.338 40.800 -0.126 0.000 0.946 307 D HN 0.661 nan 8.370 nan 0.000 0.420 308 F N 0.413 120.246 119.950 -0.196 0.000 2.660 308 F HA 0.362 4.889 4.527 -0.001 0.000 0.297 308 F C 2.273 177.906 175.800 -0.278 0.000 1.132 308 F CA 0.085 57.911 58.000 -0.290 0.000 1.372 308 F CB 0.577 39.514 39.000 -0.105 0.000 1.003 308 F HN 0.390 nan 8.300 nan 0.000 0.524 309 G N -0.442 108.173 108.800 -0.308 0.000 2.470 309 G HA2 -0.186 3.773 3.960 -0.002 0.000 0.220 309 G HA3 -0.186 3.773 3.960 -0.002 0.000 0.220 309 G C 1.282 176.017 174.900 -0.275 0.000 1.121 309 G CA 0.919 45.692 45.100 -0.544 0.000 0.766 309 G HN 0.357 nan 8.290 nan 0.000 0.553 310 S N 0.052 115.639 115.700 -0.188 0.000 2.602 310 S HA 0.361 4.830 4.470 -0.002 0.000 0.240 310 S C 0.574 175.189 174.600 0.024 0.000 0.992 310 S CA -0.481 57.718 58.200 -0.002 0.000 0.971 310 S CB 0.878 64.061 63.200 -0.027 0.000 0.855 310 S HN 0.163 nan 8.310 nan 0.000 0.481 311 S N 2.257 117.951 115.700 -0.011 0.000 2.652 311 S HA 0.656 5.125 4.470 -0.002 0.000 0.270 311 S C 0.304 174.973 174.600 0.114 0.000 1.243 311 S CA -0.643 57.581 58.200 0.040 0.000 0.999 311 S CB 0.805 64.070 63.200 0.109 0.000 0.973 311 S HN 0.734 nan 8.310 nan 0.000 0.544 312 C N 0.776 120.152 119.300 0.127 0.000 3.239 312 C HA 0.649 5.108 4.460 -0.002 0.000 0.317 312 C C -0.982 174.062 174.990 0.090 0.000 1.310 312 C CA -1.065 58.017 59.018 0.106 0.000 1.371 312 C CB 0.386 28.196 27.740 0.118 0.000 1.714 312 C HN 0.821 nan 8.230 nan 0.000 0.473 313 Q N 0.688 120.517 119.800 0.048 0.000 2.260 313 Q HA 0.501 4.840 4.340 -0.002 0.000 0.242 313 Q C -0.434 175.576 176.000 0.017 0.000 0.932 313 Q CA -0.616 55.201 55.803 0.024 0.000 0.891 313 Q CB 1.248 29.983 28.738 -0.004 0.000 1.222 313 Q HN 0.690 nan 8.270 nan 0.000 0.453 314 L N 1.796 123.025 121.223 0.010 0.000 2.534 314 L HA 0.155 4.494 4.340 -0.002 0.000 0.271 314 L C 0.843 177.695 176.870 -0.031 0.000 1.178 314 L CA 1.906 56.742 54.840 -0.008 0.000 0.907 314 L CB -0.250 41.809 42.059 -0.002 0.000 1.164 314 L HN 0.863 nan 8.230 nan 0.000 0.482 315 G N 3.723 112.489 108.800 -0.056 0.000 2.149 315 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.235 315 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.235 315 G C 0.390 175.259 174.900 -0.052 0.000 1.018 315 G CA 0.407 45.472 45.100 -0.058 0.000 0.728 315 G HN 0.662 nan 8.290 nan 0.000 0.508 316 Q N -0.955 118.815 119.800 -0.050 0.000 2.275 316 Q HA 0.154 4.493 4.340 -0.002 0.000 0.314 316 Q C 0.474 176.445 176.000 -0.048 0.000 0.851 316 Q CA -0.444 55.331 55.803 -0.046 0.000 1.083 316 Q CB 0.759 29.480 28.738 -0.028 0.000 1.341 316 Q HN 0.570 nan 8.270 nan 0.000 0.402 317 R N 0.787 121.244 120.500 -0.073 0.000 2.357 317 R HA 0.349 4.688 4.340 -0.002 0.000 0.296 317 R C 1.154 177.402 176.300 -0.085 0.000 1.052 317 R CA 0.200 56.269 56.100 -0.052 0.000 0.988 317 R CB 0.665 30.855 30.300 -0.184 0.000 1.025 317 R HN 0.304 nan 8.270 nan 0.000 0.469 318 I N -2.324 118.174 120.570 -0.119 0.000 4.526 318 I HA 0.283 4.452 4.170 -0.002 0.000 0.330 318 I C -0.631 175.231 176.117 -0.426 0.000 1.323 318 I CA -0.408 60.689 61.300 -0.338 0.000 1.218 318 I CB 0.535 38.217 38.000 -0.529 0.000 1.233 318 I HN 0.300 nan 8.210 nan 0.000 0.430 319 Y N 2.172 122.543 120.300 0.118 0.000 2.499 319 Y HA 0.787 5.336 4.550 -0.001 0.000 0.347 319 Y C 0.567 176.561 175.900 0.156 0.000 0.987 319 Y CA -0.611 57.547 58.100 0.097 0.000 1.044 319 Y CB 0.964 39.461 38.460 0.062 0.000 1.245 319 Y HN 0.127 nan 8.280 nan 0.000 0.461 323 Q N 0.535 120.308 119.800 -0.045 0.000 3.240 323 Q HA -0.050 4.289 4.340 -0.002 0.000 0.024 323 Q C -0.951 175.073 176.000 0.041 0.000 1.714 323 Q CA 0.549 56.363 55.803 0.017 0.000 0.236 323 Q CB -0.659 28.096 28.738 0.028 0.000 0.682 323 Q HN 0.814 nan 8.270 nan 0.000 0.322 324 S N 0.523 116.284 115.700 0.102 0.000 2.565 324 S HA 0.157 4.626 4.470 -0.002 0.000 0.274 324 S C 1.094 175.758 174.600 0.107 0.000 1.309 324 S CA -0.374 57.882 58.200 0.093 0.000 1.043 324 S CB 1.419 64.711 63.200 0.154 0.000 0.939 324 S HN 0.539 nan 8.310 nan 0.000 0.504 325 R N 1.326 121.822 120.500 -0.006 0.000 2.096 325 R HA -0.136 4.203 4.340 -0.002 0.000 0.240 325 R C 1.262 177.645 176.300 0.138 0.000 1.139 325 R CA 1.767 57.888 56.100 0.035 0.000 0.952 325 R CB -0.301 30.004 30.300 0.008 0.000 0.854 325 R HN 0.630 nan 8.270 nan 0.000 0.436 326 F N -0.618 119.243 119.950 -0.149 0.000 2.269 326 F HA -0.153 4.373 4.527 -0.002 0.000 0.301 326 F C 1.189 176.707 175.800 -0.470 0.000 1.082 326 F CA 0.868 58.628 58.000 -0.401 0.000 1.360 326 F CB -0.587 37.936 39.000 -0.795 0.000 1.041 326 F HN 0.108 nan 8.300 nan 0.000 0.512 327 Y N -0.961 119.554 120.300 0.359 0.000 2.636 327 Y HA 0.272 4.820 4.550 -0.002 0.000 0.260 327 Y C 1.049 177.159 175.900 0.351 0.000 1.177 327 Y CA -0.782 57.521 58.100 0.338 0.000 1.209 327 Y CB -0.262 38.325 38.460 0.210 0.000 1.166 327 Y HN -0.215 nan 8.280 nan 0.000 0.531 328 R N 1.732 122.415 120.500 0.306 0.000 2.410 328 R HA 0.371 4.710 4.340 -0.002 0.000 0.288 328 R C 0.217 176.445 176.300 -0.121 0.000 1.051 328 R CA -0.138 56.024 56.100 0.103 0.000 1.021 328 R CB 0.687 31.000 30.300 0.021 0.000 1.032 328 R HN 0.252 nan 8.270 nan 0.000 0.481 329 S N 3.862 119.341 115.700 -0.368 0.000 2.610 329 S HA 0.279 4.748 4.470 -0.002 0.000 0.273 329 S C -1.909 172.242 174.600 -0.748 0.000 1.274 329 S CA -1.335 56.291 58.200 -0.957 0.000 1.023 329 S CB 1.643 64.518 63.200 -0.541 0.000 0.962 329 S HN 0.503 nan 8.310 nan 0.000 0.523 330 P HA -0.215 nan 4.420 nan 0.000 0.216 330 P C 1.615 178.736 177.300 -0.299 0.000 1.154 330 P CA 1.552 64.342 63.100 -0.516 0.000 0.865 330 P CB -0.084 31.402 31.700 -0.358 0.000 0.789 331 E N -0.312 119.740 120.200 -0.246 0.000 2.153 331 E HA -0.096 4.253 4.350 -0.002 0.000 0.194 331 E C 1.895 178.460 176.600 -0.058 0.000 0.988 331 E CA 1.246 57.583 56.400 -0.105 0.000 0.811 331 E CB -1.388 28.294 29.700 -0.030 0.000 0.746 331 E HN 0.122 nan 8.360 nan 0.000 0.466 332 V N 1.625 121.472 119.914 -0.113 0.000 2.407 332 V HA -0.169 3.950 4.120 -0.002 0.000 0.245 332 V C 2.658 178.723 176.094 -0.048 0.000 1.041 332 V CA 1.113 63.365 62.300 -0.081 0.000 1.040 332 V CB -0.533 31.188 31.823 -0.171 0.000 0.671 332 V HN 0.121 nan 8.190 nan 0.000 0.455 333 L N -0.466 120.699 121.223 -0.098 0.000 2.079 333 L HA -0.193 4.146 4.340 -0.002 0.000 0.210 333 L C 2.199 179.138 176.870 0.116 0.000 1.081 333 L CA 1.587 56.409 54.840 -0.030 0.000 0.752 333 L CB -0.455 41.473 42.059 -0.219 0.000 0.896 333 L HN 0.298 nan 8.230 nan 0.000 0.433 334 L N -0.704 120.543 121.223 0.041 0.000 2.554 334 L HA 0.112 4.451 4.340 -0.002 0.000 0.226 334 L C 1.425 178.342 176.870 0.077 0.000 1.137 334 L CA 0.522 55.426 54.840 0.108 0.000 0.863 334 L CB -0.478 41.583 42.059 0.004 0.000 0.985 334 L HN 0.468 nan 8.230 nan 0.000 0.451 335 G N 0.300 109.138 108.800 0.064 0.000 2.160 335 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.244 335 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.244 335 G C 0.106 175.046 174.900 0.066 0.000 1.022 335 G CA 0.089 45.229 45.100 0.066 0.000 0.741 335 G HN 0.257 nan 8.290 nan 0.000 0.508 336 M N 0.054 119.693 119.600 0.065 0.000 2.528 336 M HA 0.457 4.936 4.480 -0.002 0.000 0.318 336 M C -2.048 174.308 176.300 0.093 0.000 1.195 336 M CA -2.163 53.168 55.300 0.052 0.000 1.000 336 M CB 0.939 33.550 32.600 0.018 0.000 1.615 336 M HN -0.116 nan 8.290 nan 0.000 0.469 337 P HA -0.030 nan 4.420 nan 0.000 0.264 337 P C -1.740 175.577 177.300 0.028 0.000 1.179 337 P CA 0.455 63.533 63.100 -0.038 0.000 0.763 337 P CB -0.053 31.610 31.700 -0.063 0.000 0.806 338 Y N 0.014 120.321 120.300 0.011 0.000 2.562 338 Y HA 0.782 5.331 4.550 -0.001 0.000 0.343 338 Y C -0.180 175.738 175.900 0.029 0.000 1.025 338 Y CA -1.324 56.786 58.100 0.017 0.000 1.082 338 Y CB 1.339 39.810 38.460 0.018 0.000 1.264 338 Y HN 0.359 nan 8.280 nan 0.000 0.478 339 D N 0.661 121.189 120.400 0.214 0.000 2.801 339 D HA 0.216 4.855 4.640 -0.002 0.000 0.277 339 D C 0.276 176.696 176.300 0.199 0.000 1.125 339 D CA -0.800 53.292 54.000 0.155 0.000 1.102 339 D CB 0.421 41.272 40.800 0.085 0.000 1.400 339 D HN 0.474 nan 8.370 nan 0.000 0.601 340 L N 0.260 121.573 121.223 0.150 0.000 2.261 340 L HA 0.014 4.353 4.340 -0.002 0.000 0.216 340 L C 2.459 179.422 176.870 0.154 0.000 1.114 340 L CA 1.898 56.827 54.840 0.148 0.000 0.777 340 L CB -1.085 41.044 42.059 0.117 0.000 0.910 340 L HN 0.648 nan 8.230 nan 0.000 0.440 341 A N 0.334 123.246 122.820 0.154 0.000 2.076 341 A HA -0.202 4.117 4.320 -0.002 0.000 0.220 341 A C 2.226 179.923 177.584 0.190 0.000 1.160 341 A CA 1.736 53.872 52.037 0.165 0.000 0.653 341 A CB -0.990 18.103 19.000 0.154 0.000 0.801 341 A HN 0.627 nan 8.150 nan 0.000 0.455 342 I N -3.318 117.357 120.570 0.176 0.000 2.493 342 I HA -0.144 4.025 4.170 -0.002 0.000 0.254 342 I C 1.174 177.414 176.117 0.205 0.000 1.160 342 I CA 1.910 63.309 61.300 0.166 0.000 1.445 342 I CB -0.404 37.643 38.000 0.079 0.000 1.086 342 I HN -0.008 nan 8.210 nan 0.000 0.433 343 D N 1.063 121.568 120.400 0.175 0.000 2.194 343 D HA -0.109 4.530 4.640 -0.002 0.000 0.204 343 D C 2.004 178.396 176.300 0.152 0.000 0.964 343 D CA 1.206 55.295 54.000 0.149 0.000 0.846 343 D CB -0.024 40.851 40.800 0.126 0.000 0.962 343 D HN 0.379 nan 8.370 nan 0.000 0.490 344 M N -0.171 119.532 119.600 0.171 0.000 2.254 344 M HA -0.049 4.430 4.480 -0.002 0.000 0.265 344 M C 1.756 178.158 176.300 0.170 0.000 1.066 344 M CA 0.938 56.328 55.300 0.150 0.000 1.123 344 M CB -0.300 32.389 32.600 0.149 0.000 1.388 344 M HN 0.167 nan 8.290 nan 0.000 0.425 345 W N 0.314 121.656 121.300 0.069 0.000 2.358 345 W HA -0.171 4.488 4.660 -0.002 0.000 0.303 345 W C 1.780 178.362 176.519 0.105 0.000 1.208 345 W CA 1.911 59.299 57.345 0.072 0.000 1.274 345 W CB -0.830 28.668 29.460 0.063 0.000 1.138 345 W HN 0.243 nan 8.180 nan 0.000 0.515 346 S N 1.339 117.235 115.700 0.326 0.000 2.368 346 S HA -0.222 4.247 4.470 -0.002 0.000 0.225 346 S C 1.735 176.399 174.600 0.107 0.000 1.030 346 S CA 1.464 59.825 58.200 0.269 0.000 0.999 346 S CB -0.927 62.408 63.200 0.225 0.000 0.844 346 S HN 0.238 nan 8.310 nan 0.000 0.459 347 L N 2.368 123.625 121.223 0.057 0.000 2.012 347 L HA -0.036 4.303 4.340 -0.002 0.000 0.210 347 L C 2.316 179.185 176.870 -0.002 0.000 1.073 347 L CA 2.130 56.985 54.840 0.025 0.000 0.748 347 L CB -1.467 40.617 42.059 0.041 0.000 0.891 347 L HN 0.315 nan 8.230 nan 0.000 0.431 348 G N -1.204 107.551 108.800 -0.074 0.000 2.476 348 G HA2 -0.329 3.630 3.960 -0.002 0.000 0.218 348 G HA3 -0.329 3.630 3.960 -0.002 0.000 0.218 348 G C 1.613 176.395 174.900 -0.195 0.000 1.164 348 G CA 1.219 46.209 45.100 -0.184 0.000 0.768 348 G HN 0.561 nan 8.290 nan 0.000 0.560 349 C N 0.193 119.389 119.300 -0.174 0.000 2.429 349 C HA 0.070 4.529 4.460 -0.002 0.000 0.277 349 C C 2.842 177.887 174.990 0.093 0.000 1.262 349 C CA 0.473 59.447 59.018 -0.073 0.000 1.733 349 C CB -1.034 26.775 27.740 0.115 0.000 2.010 349 C HN 0.481 nan 8.230 nan 0.000 0.483 350 I N 0.729 121.387 120.570 0.145 0.000 2.208 350 I HA -0.238 3.931 4.170 -0.002 0.000 0.245 350 I C 2.390 178.585 176.117 0.129 0.000 1.097 350 I CA 1.630 63.005 61.300 0.126 0.000 1.363 350 I CB -0.383 37.617 38.000 0.000 0.000 1.051 350 I HN 0.346 nan 8.210 nan 0.000 0.413 351 L N -0.344 120.954 121.223 0.124 0.000 2.093 351 L HA -0.173 4.166 4.340 -0.002 0.000 0.208 351 L C 2.543 179.587 176.870 0.291 0.000 1.085 351 L CA 0.876 55.855 54.840 0.232 0.000 0.755 351 L CB -0.570 41.662 42.059 0.288 0.000 0.904 351 L HN 0.082 nan 8.230 nan 0.000 0.435 352 V N -0.073 119.926 119.914 0.142 0.000 2.343 352 V HA -0.290 3.829 4.120 -0.002 0.000 0.247 352 V C 2.465 178.636 176.094 0.128 0.000 1.051 352 V CA 1.975 64.343 62.300 0.114 0.000 1.036 352 V CB -0.450 31.307 31.823 -0.111 0.000 0.654 352 V HN 0.502 nan 8.190 nan 0.000 0.451 353 E N -0.386 119.876 120.200 0.102 0.000 2.077 353 E HA -0.242 4.107 4.350 -0.002 0.000 0.193 353 E C 2.308 179.015 176.600 0.178 0.000 0.989 353 E CA 1.315 57.793 56.400 0.129 0.000 0.800 353 E CB -0.060 29.752 29.700 0.186 0.000 0.746 353 E HN 0.331 nan 8.360 nan 0.000 0.452 354 M N 0.153 119.878 119.600 0.208 0.000 2.108 354 M HA -0.169 4.310 4.480 -0.002 0.000 0.261 354 M C 2.186 178.644 176.300 0.264 0.000 1.066 354 M CA 1.681 57.122 55.300 0.235 0.000 1.107 354 M CB -1.242 31.524 32.600 0.278 0.000 1.356 354 M HN 0.261 nan 8.290 nan 0.000 0.406 355 H N -0.061 119.110 119.070 0.169 0.000 2.431 355 H HA 0.019 4.575 4.556 -0.001 0.000 0.295 355 H C 1.875 177.283 175.328 0.133 0.000 1.038 355 H CA 2.079 58.219 56.048 0.154 0.000 1.360 355 H CB 0.140 30.017 29.762 0.191 0.000 1.433 355 H HN 0.433 nan 8.280 nan 0.000 0.536 356 T N -4.059 110.507 114.554 0.020 0.000 3.051 356 T HA 0.219 4.568 4.350 -0.002 0.000 0.255 356 T C 1.837 176.532 174.700 -0.008 0.000 1.085 356 T CA 0.687 62.748 62.100 -0.066 0.000 1.109 356 T CB -0.060 68.791 68.868 -0.029 0.000 0.921 356 T HN 0.490 nan 8.240 nan 0.000 0.488 357 G N 0.659 109.500 108.800 0.069 0.000 2.176 357 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.253 357 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.253 357 G C -0.187 174.812 174.900 0.166 0.000 0.979 357 G CA 0.178 45.368 45.100 0.149 0.000 0.641 357 G HN 0.675 nan 8.290 nan 0.000 0.530 358 E N 0.241 120.484 120.200 0.072 0.000 2.340 358 E HA 0.463 4.812 4.350 -0.002 0.000 0.273 358 E C -2.812 173.772 176.600 -0.028 0.000 0.891 358 E CA -2.270 54.133 56.400 0.005 0.000 0.757 358 E CB 2.684 32.349 29.700 -0.058 0.000 1.231 358 E HN 0.042 nan 8.360 nan 0.000 0.439 359 P HA -0.040 nan 4.420 nan 0.000 0.268 359 P C 0.349 177.479 177.300 -0.283 0.000 1.205 359 P CA -0.205 62.797 63.100 -0.164 0.000 0.771 359 P CB 0.595 32.066 31.700 -0.382 0.000 0.858 360 L N 3.299 124.306 121.223 -0.361 0.000 2.017 360 L HA 0.065 4.404 4.340 -0.002 0.000 0.208 360 L C 0.266 176.749 176.870 -0.645 0.000 1.073 360 L CA 1.973 56.440 54.840 -0.622 0.000 0.745 360 L CB -0.665 40.800 42.059 -0.990 0.000 0.894 360 L HN 0.200 nan 8.230 nan 0.000 0.432 361 F N -0.377 119.424 119.950 -0.249 0.000 2.532 361 F HA 0.347 4.873 4.527 -0.002 0.000 0.365 361 F C 0.467 175.993 175.800 -0.458 0.000 1.112 361 F CA -1.036 56.823 58.000 -0.234 0.000 1.082 361 F CB 0.474 39.413 39.000 -0.100 0.000 1.319 361 F HN -0.043 nan 8.300 nan 0.000 0.457 362 S N 0.547 116.004 115.700 -0.405 0.000 3.208 362 S HA 0.526 4.995 4.470 -0.002 0.000 0.195 362 S C 0.483 174.933 174.600 -0.250 0.000 1.394 362 S CA -0.633 56.994 58.200 -0.954 0.000 1.127 362 S CB 0.011 62.731 63.200 -0.800 0.000 1.282 362 S HN 0.643 nan 8.310 nan 0.000 0.513 363 G N 0.412 109.250 108.800 0.064 0.000 2.467 363 G HA2 0.523 4.482 3.960 -0.002 0.000 0.257 363 G HA3 0.523 4.482 3.960 -0.002 0.000 0.257 363 G C 0.786 175.850 174.900 0.272 0.000 1.227 363 G CA -0.463 44.740 45.100 0.171 0.000 0.835 363 G HN 0.706 nan 8.290 nan 0.000 0.556 364 A N 1.849 124.778 122.820 0.182 0.000 2.218 364 A HA 0.295 4.614 4.320 -0.002 0.000 0.209 364 A C 0.992 178.641 177.584 0.107 0.000 1.168 364 A CA 0.957 53.084 52.037 0.149 0.000 0.804 364 A CB -0.402 18.663 19.000 0.108 0.000 0.834 364 A HN 0.963 nan 8.150 nan 0.000 0.482 365 N N -2.790 115.974 118.700 0.107 0.000 3.227 365 N HA 0.064 4.803 4.740 -0.002 0.000 0.241 365 N C -0.122 175.444 175.510 0.093 0.000 1.480 365 N CA -0.228 52.871 53.050 0.082 0.000 0.886 365 N CB -0.025 38.502 38.487 0.066 0.000 1.406 365 N HN -0.060 nan 8.380 nan 0.000 0.514 366 E N -0.313 119.947 120.200 0.100 0.000 2.058 366 E HA -0.132 4.217 4.350 -0.002 0.000 0.194 366 E C 1.286 178.026 176.600 0.234 0.000 0.997 366 E CA 1.919 58.412 56.400 0.155 0.000 0.801 366 E CB -0.144 29.679 29.700 0.206 0.000 0.746 366 E HN 0.389 nan 8.360 nan 0.000 0.450 367 V N 1.631 121.690 119.914 0.242 0.000 2.287 367 V HA -0.272 3.847 4.120 -0.002 0.000 0.248 367 V C 2.125 178.263 176.094 0.073 0.000 1.053 367 V CA 2.219 64.660 62.300 0.235 0.000 1.027 367 V CB -0.517 31.377 31.823 0.118 0.000 0.646 367 V HN 0.253 nan 8.190 nan 0.000 0.447 368 D N -0.789 119.663 120.400 0.088 0.000 2.144 368 D HA -0.204 4.435 4.640 -0.002 0.000 0.200 368 D C 2.142 178.438 176.300 -0.006 0.000 0.978 368 D CA 1.347 55.404 54.000 0.095 0.000 0.833 368 D CB -0.061 40.837 40.800 0.165 0.000 0.961 368 D HN 0.402 nan 8.370 nan 0.000 0.470 369 Q N -0.406 119.392 119.800 -0.003 0.000 2.030 369 Q HA -0.159 4.180 4.340 -0.002 0.000 0.204 369 Q C 2.043 177.916 176.000 -0.212 0.000 0.986 369 Q CA 1.684 57.455 55.803 -0.053 0.000 0.843 369 Q CB -0.527 28.201 28.738 -0.017 0.000 0.904 369 Q HN 0.328 nan 8.270 nan 0.000 0.420 370 M N 0.343 119.747 119.600 -0.326 0.000 2.108 370 M HA -0.153 4.326 4.480 -0.002 0.000 0.261 370 M C 1.473 177.536 176.300 -0.395 0.000 1.066 370 M CA 1.740 56.739 55.300 -0.502 0.000 1.107 370 M CB -0.553 31.440 32.600 -1.011 0.000 1.356 370 M HN 0.263 nan 8.290 nan 0.000 0.406 371 N N 0.088 118.539 118.700 -0.415 0.000 2.104 371 N HA -0.180 4.559 4.740 -0.002 0.000 0.190 371 N C 1.649 176.900 175.510 -0.431 0.000 1.024 371 N CA 1.523 54.230 53.050 -0.572 0.000 0.853 371 N CB -0.227 37.530 38.487 -1.215 0.000 1.008 371 N HN 0.489 nan 8.380 nan 0.000 0.424 372 K N 0.579 120.813 120.400 -0.277 0.000 2.148 372 K HA 0.023 4.342 4.320 -0.002 0.000 0.204 372 K C 2.069 178.621 176.600 -0.080 0.000 1.050 372 K CA 0.582 56.838 56.287 -0.052 0.000 0.942 372 K CB 0.033 32.584 32.500 0.086 0.000 0.724 372 K HN 0.160 nan 8.250 nan 0.000 0.446 373 I N 0.199 120.523 120.570 -0.410 0.000 2.202 373 I HA -0.254 3.915 4.170 -0.002 0.000 0.242 373 I C 2.039 178.073 176.117 -0.138 0.000 1.091 373 I CA 0.932 61.850 61.300 -0.637 0.000 1.368 373 I CB -0.184 37.452 38.000 -0.608 0.000 1.058 373 I HN -0.089 nan 8.210 nan 0.000 0.410 374 V N 0.734 120.615 119.914 -0.056 0.000 2.407 374 V HA -0.274 3.845 4.120 -0.002 0.000 0.248 374 V C 2.335 178.467 176.094 0.064 0.000 1.055 374 V CA 1.782 64.119 62.300 0.062 0.000 1.049 374 V CB -0.720 31.137 31.823 0.057 0.000 0.662 374 V HN 0.440 nan 8.190 nan 0.000 0.455 375 E N -0.213 120.012 120.200 0.041 0.000 2.097 375 E HA -0.212 4.137 4.350 -0.002 0.000 0.196 375 E C 2.158 178.822 176.600 0.107 0.000 1.000 375 E CA 1.822 58.275 56.400 0.089 0.000 0.804 375 E CB -0.143 29.628 29.700 0.120 0.000 0.740 375 E HN 0.526 nan 8.360 nan 0.000 0.454 376 V N 0.368 120.368 119.914 0.144 0.000 2.575 376 V HA -0.094 4.025 4.120 -0.002 0.000 0.242 376 V C 1.948 178.104 176.094 0.104 0.000 1.045 376 V CA 1.030 63.416 62.300 0.143 0.000 1.065 376 V CB -0.059 31.915 31.823 0.252 0.000 0.717 376 V HN 0.206 nan 8.190 nan 0.000 0.467 377 L N -0.401 120.887 121.223 0.107 0.000 2.616 377 L HA 0.539 4.878 4.340 -0.002 0.000 0.229 377 L C 1.192 178.177 176.870 0.190 0.000 1.110 377 L CA 0.630 55.524 54.840 0.089 0.000 0.884 377 L CB -0.148 41.860 42.059 -0.085 0.000 1.115 377 L HN 0.523 nan 8.230 nan 0.000 0.481 378 G N 1.025 109.929 108.800 0.172 0.000 2.681 378 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.220 378 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.220 378 G C -0.351 174.634 174.900 0.141 0.000 1.353 378 G CA -0.809 44.377 45.100 0.143 0.000 0.872 378 G HN -0.079 nan 8.290 nan 0.000 0.557 379 I N 2.176 122.760 120.570 0.024 0.000 2.529 379 I HA 0.277 4.446 4.170 -0.002 0.000 0.284 379 I C -1.509 174.389 176.117 -0.365 0.000 1.082 379 I CA -1.530 59.676 61.300 -0.156 0.000 1.406 379 I CB 0.407 38.319 38.000 -0.147 0.000 1.405 379 I HN 0.278 nan 8.210 nan 0.000 0.548 380 P HA 0.251 nan 4.420 nan 0.000 0.272 380 P C -2.521 174.382 177.300 -0.662 0.000 1.223 380 P CA -1.259 61.144 63.100 -1.161 0.000 0.784 380 P CB -0.414 30.459 31.700 -1.378 0.000 0.923 381 P HA -0.057 nan 4.420 nan 0.000 0.266 381 P C 0.625 177.705 177.300 -0.367 0.000 1.193 381 P CA 0.303 63.235 63.100 -0.280 0.000 0.770 381 P CB 0.263 31.857 31.700 -0.177 0.000 0.836 382 A N 3.503 126.244 122.820 -0.132 0.000 1.908 382 A HA -0.246 4.073 4.320 -0.002 0.000 0.218 382 A C 2.019 179.573 177.584 -0.051 0.000 1.181 382 A CA 1.834 53.858 52.037 -0.021 0.000 0.627 382 A CB -1.758 17.354 19.000 0.186 0.000 0.818 382 A HN 0.820 nan 8.150 nan 0.000 0.445 383 H N -0.332 118.715 119.070 -0.038 0.000 2.426 383 H HA -0.114 4.441 4.556 -0.002 0.000 0.298 383 H C 1.905 177.188 175.328 -0.075 0.000 1.107 383 H CA 1.674 57.705 56.048 -0.028 0.000 1.298 383 H CB -0.681 29.072 29.762 -0.015 0.000 1.377 383 H HN 0.512 nan 8.280 nan 0.000 0.519 384 I N 0.888 121.067 120.570 -0.652 0.000 2.193 384 I HA -0.215 3.954 4.170 -0.002 0.000 0.240 384 I C 2.774 178.651 176.117 -0.401 0.000 1.084 384 I CA 0.835 61.837 61.300 -0.496 0.000 1.365 384 I CB -0.223 37.437 38.000 -0.566 0.000 1.064 384 I HN 0.146 nan 8.210 nan 0.000 0.410 385 L N 0.349 121.222 121.223 -0.584 0.000 2.201 385 L HA -0.184 4.155 4.340 -0.002 0.000 0.212 385 L C 1.898 178.424 176.870 -0.573 0.000 1.105 385 L CA 0.927 55.254 54.840 -0.855 0.000 0.775 385 L CB -0.626 40.404 42.059 -1.714 0.000 0.913 385 L HN 0.284 nan 8.230 nan 0.000 0.440 386 D N -0.255 120.047 120.400 -0.163 0.000 2.264 386 D HA -0.136 4.503 4.640 -0.002 0.000 0.208 386 D C 1.911 178.248 176.300 0.062 0.000 0.966 386 D CA 0.948 55.033 54.000 0.141 0.000 0.864 386 D CB 0.180 41.089 40.800 0.183 0.000 0.933 386 D HN 0.346 nan 8.370 nan 0.000 0.499 387 Q N -0.479 119.304 119.800 -0.029 0.000 2.247 387 Q HA 0.255 4.594 4.340 -0.002 0.000 0.211 387 Q C 0.132 176.113 176.000 -0.032 0.000 0.861 387 Q CA -0.070 55.725 55.803 -0.013 0.000 0.949 387 Q CB 0.911 29.641 28.738 -0.013 0.000 1.115 387 Q HN 0.055 nan 8.270 nan 0.000 0.507 388 A N 2.387 125.160 122.820 -0.077 0.000 2.347 388 A HA 0.384 4.703 4.320 -0.002 0.000 0.287 388 A C -1.575 176.005 177.584 -0.007 0.000 1.199 388 A CA -1.069 50.932 52.037 -0.059 0.000 0.851 388 A CB 0.423 19.355 19.000 -0.113 0.000 1.118 388 A HN -0.059 nan 8.150 nan 0.000 0.525 389 P HA -0.090 nan 4.420 nan 0.000 0.218 389 P C 0.548 177.861 177.300 0.021 0.000 1.149 389 P CA 1.339 64.453 63.100 0.023 0.000 0.817 389 P CB 0.187 31.900 31.700 0.021 0.000 0.785 390 K N -0.978 119.438 120.400 0.027 0.000 2.493 390 K HA 0.342 4.661 4.320 -0.002 0.000 0.207 390 K C 1.520 178.138 176.600 0.031 0.000 1.033 390 K CA -0.108 56.177 56.287 -0.005 0.000 1.161 390 K CB 0.027 32.528 32.500 0.002 0.000 0.873 390 K HN -0.044 nan 8.250 nan 0.000 0.491 391 A N 1.559 124.422 122.820 0.072 0.000 1.917 391 A HA -0.258 4.061 4.320 -0.002 0.000 0.219 391 A C 2.416 180.118 177.584 0.196 0.000 1.182 391 A CA 2.225 54.340 52.037 0.130 0.000 0.633 391 A CB -0.593 18.346 19.000 -0.102 0.000 0.819 391 A HN 0.446 nan 8.150 nan 0.000 0.448 392 R N 0.189 120.759 120.500 0.117 0.000 2.307 392 R HA 0.147 4.486 4.340 -0.002 0.000 0.199 392 R C 1.910 178.147 176.300 -0.104 0.000 1.000 392 R CA 1.481 57.640 56.100 0.099 0.000 1.023 392 R CB -1.016 29.345 30.300 0.101 0.000 0.908 392 R HN 0.714 nan 8.270 nan 0.000 0.473 393 K N -0.971 119.229 120.400 -0.334 0.000 2.288 393 K HA -0.010 4.309 4.320 -0.002 0.000 0.201 393 K C 0.455 176.550 176.600 -0.842 0.000 1.048 393 K CA 1.674 57.546 56.287 -0.691 0.000 0.956 393 K CB -0.030 31.807 32.500 -1.105 0.000 0.746 393 K HN 0.497 nan 8.250 nan 0.000 0.461 394 F N -1.805 117.963 119.950 -0.303 0.000 2.784 394 F HA 0.301 4.827 4.527 -0.002 0.000 0.316 394 F C 0.182 175.558 175.800 -0.708 0.000 1.026 394 F CA -0.781 56.842 58.000 -0.628 0.000 1.188 394 F CB 0.410 38.746 39.000 -1.107 0.000 0.999 394 F HN -0.234 nan 8.300 nan 0.000 0.605 395 F N 0.572 120.653 119.950 0.219 0.000 2.598 395 F HA 0.723 5.249 4.527 -0.002 0.000 0.327 395 F C 0.228 176.210 175.800 0.303 0.000 1.057 395 F CA -1.467 56.684 58.000 0.251 0.000 0.957 395 F CB 0.636 39.804 39.000 0.280 0.000 1.278 395 F HN -0.211 nan 8.300 nan 0.000 0.484 396 E N 0.503 120.997 120.200 0.491 0.000 2.266 396 E HA 0.503 4.852 4.350 -0.002 0.000 0.268 396 E C -1.422 175.222 176.600 0.073 0.000 0.879 396 E CA -1.258 55.293 56.400 0.252 0.000 0.762 396 E CB 2.044 31.811 29.700 0.113 0.000 1.199 396 E HN 0.597 nan 8.360 nan 0.000 0.422 397 K N 2.777 122.955 120.400 -0.370 0.000 2.234 397 K HA 0.439 4.758 4.320 -0.002 0.000 0.277 397 K C -0.405 175.929 176.600 -0.444 0.000 1.038 397 K CA -0.368 55.368 56.287 -0.919 0.000 0.888 397 K CB 0.424 32.049 32.500 -1.459 0.000 1.091 397 K HN 0.615 nan 8.250 nan 0.000 0.467 398 L N 5.812 126.830 121.223 -0.341 0.000 2.472 398 L HA 0.138 4.477 4.340 -0.002 0.000 0.260 398 L C -0.980 175.777 176.870 -0.189 0.000 1.209 398 L CA -1.623 53.102 54.840 -0.191 0.000 0.817 398 L CB 0.353 42.340 42.059 -0.119 0.000 1.106 398 L HN 0.620 nan 8.230 nan 0.000 0.479 399 P HA -0.211 nan 4.420 nan 0.000 0.216 399 P C 0.618 177.858 177.300 -0.101 0.000 1.153 399 P CA 1.456 64.494 63.100 -0.102 0.000 0.858 399 P CB -0.121 31.538 31.700 -0.068 0.000 0.789 400 D N -1.560 118.784 120.400 -0.092 0.000 2.363 400 D HA 0.041 4.680 4.640 -0.002 0.000 0.226 400 D C 1.434 177.683 176.300 -0.086 0.000 1.020 400 D CA 0.854 54.810 54.000 -0.073 0.000 0.892 400 D CB -0.707 40.063 40.800 -0.050 0.000 0.900 400 D HN 0.332 nan 8.370 nan 0.000 0.531 401 G N -0.050 108.665 108.800 -0.142 0.000 2.195 401 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.224 401 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.224 401 G C 0.427 175.215 174.900 -0.187 0.000 0.990 401 G CA 0.258 45.263 45.100 -0.157 0.000 0.639 401 G HN 0.741 nan 8.290 nan 0.000 0.514 402 T N -1.773 112.678 114.554 -0.170 0.000 2.928 402 T HA 0.619 4.968 4.350 -0.002 0.000 0.284 402 T C -0.191 174.397 174.700 -0.186 0.000 1.008 402 T CA -0.578 61.467 62.100 -0.092 0.000 1.057 402 T CB 1.860 70.714 68.868 -0.023 0.000 1.018 402 T HN 0.353 nan 8.240 nan 0.000 0.493 403 W N 1.177 122.426 121.300 -0.084 0.000 2.570 403 W HA 0.656 5.315 4.660 -0.002 0.000 0.337 403 W C 0.244 176.720 176.519 -0.071 0.000 1.067 403 W CA -0.506 56.781 57.345 -0.097 0.000 1.229 403 W CB 1.485 30.808 29.460 -0.230 0.000 1.355 403 W HN 0.606 nan 8.180 nan 0.000 0.555 404 N N 0.718 119.584 118.700 0.276 0.000 2.571 404 N HA 0.477 5.216 4.740 -0.002 0.000 0.273 404 N C -1.139 174.615 175.510 0.407 0.000 1.340 404 N CA -0.904 52.288 53.050 0.236 0.000 0.789 404 N CB 1.503 40.079 38.487 0.148 0.000 1.514 404 N HN 0.211 nan 8.380 nan 0.000 0.499 405 L N 1.167 122.599 121.223 0.349 0.000 2.483 405 L HA 0.114 4.453 4.340 -0.002 0.000 0.276 405 L C 1.088 178.081 176.870 0.205 0.000 1.213 405 L CA 0.219 55.245 54.840 0.309 0.000 0.843 405 L CB 0.280 42.443 42.059 0.173 0.000 1.107 405 L HN 0.276 nan 8.230 nan 0.000 0.487 406 K N 1.648 122.130 120.400 0.136 0.000 2.440 406 K HA 0.090 4.409 4.320 -0.002 0.000 0.270 406 K C 0.255 176.904 176.600 0.080 0.000 0.980 406 K CA 0.069 56.413 56.287 0.095 0.000 0.953 406 K CB 0.256 32.782 32.500 0.043 0.000 0.925 406 K HN 0.561 nan 8.250 nan 0.000 0.497 407 K N 1.286 121.725 120.400 0.064 0.000 2.436 407 K HA 0.338 4.657 4.320 -0.002 0.000 0.275 407 K C 0.410 177.040 176.600 0.049 0.000 0.999 407 K CA 0.953 57.273 56.287 0.054 0.000 0.980 407 K CB -0.186 32.337 32.500 0.039 0.000 0.919 407 K HN 0.784 nan 8.250 nan 0.000 0.484 413 R N 1.993 122.482 120.500 -0.018 0.000 2.401 413 R HA 0.197 4.536 4.340 -0.002 0.000 0.299 413 R C -0.398 175.850 176.300 -0.087 0.000 1.064 413 R CA 0.837 56.922 56.100 -0.026 0.000 1.000 413 R CB 0.418 30.709 30.300 -0.014 0.000 0.973 413 R HN 0.937 nan 8.270 nan 0.000 0.438 414 E N 3.057 123.167 120.200 -0.151 0.000 2.489 414 E HA 0.086 4.435 4.350 -0.002 0.000 0.208 414 E C -0.665 175.633 176.600 -0.503 0.000 0.814 414 E CA 0.083 56.250 56.400 -0.389 0.000 1.348 414 E CB 0.439 29.769 29.700 -0.616 0.000 1.334 414 E HN 0.493 nan 8.360 nan 0.000 0.672 415 Y N 1.522 121.834 120.300 0.020 0.000 2.509 415 Y HA 0.367 4.917 4.550 -0.001 0.000 0.341 415 Y C 0.193 176.109 175.900 0.027 0.000 1.038 415 Y CA -1.054 57.060 58.100 0.025 0.000 1.089 415 Y CB 0.974 39.453 38.460 0.031 0.000 1.241 415 Y HN -0.330 nan 8.280 nan 0.000 0.468 416 K N 2.919 123.430 120.400 0.187 0.000 2.319 416 K HA 0.179 4.498 4.320 -0.002 0.000 0.265 416 K C -2.435 174.242 176.600 0.128 0.000 1.000 416 K CA -1.437 54.923 56.287 0.122 0.000 0.943 416 K CB -0.089 32.468 32.500 0.094 0.000 0.950 416 K HN 0.306 nan 8.250 nan 0.000 0.485 417 P HA 0.039 nan 4.420 nan 0.000 0.269 417 P C -2.516 174.833 177.300 0.082 0.000 1.217 417 P CA -1.107 62.045 63.100 0.085 0.000 0.783 417 P CB -0.198 31.540 31.700 0.064 0.000 0.898 418 P HA -0.030 nan 4.420 nan 0.000 0.260 418 P C 1.024 178.367 177.300 0.072 0.000 1.172 418 P CA 1.601 64.748 63.100 0.079 0.000 0.760 418 P CB -0.257 31.489 31.700 0.077 0.000 0.773 419 G N 2.889 111.737 108.800 0.079 0.000 2.196 419 G HA2 -0.339 3.620 3.960 -0.002 0.000 0.268 419 G HA3 -0.339 3.620 3.960 -0.002 0.000 0.268 419 G C 0.954 175.887 174.900 0.054 0.000 0.975 419 G CA 0.866 46.008 45.100 0.070 0.000 0.648 419 G HN 0.606 nan 8.290 nan 0.000 0.538 420 T N -2.674 111.913 114.554 0.055 0.000 3.088 420 T HA 0.247 4.596 4.350 -0.002 0.000 0.259 420 T C 1.161 175.886 174.700 0.043 0.000 1.122 420 T CA 0.849 62.975 62.100 0.044 0.000 1.095 420 T CB 0.250 69.144 68.868 0.043 0.000 0.930 420 T HN 0.446 nan 8.240 nan 0.000 0.508 421 R N 2.029 122.561 120.500 0.054 0.000 2.408 421 R HA 0.216 4.555 4.340 -0.002 0.000 0.308 421 R C -0.645 175.677 176.300 0.036 0.000 1.210 421 R CA -0.511 55.617 56.100 0.047 0.000 1.115 421 R CB 0.172 30.510 30.300 0.064 0.000 1.127 421 R HN 0.085 nan 8.270 nan 0.000 0.523 422 K N 3.729 124.145 120.400 0.027 0.000 2.249 422 K HA 0.029 4.348 4.320 -0.002 0.000 0.280 422 K C 1.046 177.651 176.600 0.009 0.000 1.033 422 K CA -0.385 55.918 56.287 0.026 0.000 0.946 422 K CB 1.460 33.985 32.500 0.041 0.000 1.005 422 K HN 0.386 nan 8.250 nan 0.000 0.469 423 L N 2.758 123.973 121.223 -0.014 0.000 2.131 423 L HA -0.188 4.151 4.340 -0.002 0.000 0.210 423 L C 2.199 179.045 176.870 -0.039 0.000 1.092 423 L CA 1.891 56.691 54.840 -0.066 0.000 0.759 423 L CB -0.750 41.236 42.059 -0.122 0.000 0.903 423 L HN 0.773 nan 8.230 nan 0.000 0.435 424 H N -0.637 118.386 119.070 -0.079 0.000 2.390 424 H HA -0.189 4.366 4.556 -0.002 0.000 0.298 424 H C 1.944 177.225 175.328 -0.078 0.000 1.106 424 H CA 2.543 58.550 56.048 -0.068 0.000 1.297 424 H CB 0.072 29.807 29.762 -0.045 0.000 1.375 424 H HN 0.557 nan 8.280 nan 0.000 0.509 425 N N -1.004 117.719 118.700 0.039 0.000 2.402 425 N HA 0.044 4.783 4.740 -0.002 0.000 0.174 425 N C 1.608 177.073 175.510 -0.076 0.000 1.027 425 N CA 0.713 53.752 53.050 -0.019 0.000 0.891 425 N CB 0.326 38.825 38.487 0.021 0.000 1.016 425 N HN 0.253 nan 8.380 nan 0.000 0.439 426 I N 1.122 121.648 120.570 -0.074 0.000 2.361 426 I HA -0.216 3.953 4.170 -0.002 0.000 0.251 426 I C 1.639 177.692 176.117 -0.106 0.000 1.133 426 I CA 1.122 62.368 61.300 -0.090 0.000 1.413 426 I CB -0.066 37.872 38.000 -0.104 0.000 1.073 426 I HN 0.171 nan 8.210 nan 0.000 0.424 427 L N 0.280 121.424 121.223 -0.132 0.000 2.418 427 L HA 0.156 4.495 4.340 -0.002 0.000 0.218 427 L C 1.389 178.058 176.870 -0.335 0.000 1.125 427 L CA 0.386 55.135 54.840 -0.152 0.000 0.835 427 L CB -0.560 41.431 42.059 -0.113 0.000 0.953 427 L HN 0.440 nan 8.230 nan 0.000 0.454 428 G N 0.489 109.111 108.800 -0.297 0.000 2.338 428 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.296 428 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.296 428 G C 0.790 175.394 174.900 -0.492 0.000 1.040 428 G CA 0.379 45.291 45.100 -0.313 0.000 1.004 428 G HN 0.118 nan 8.290 nan 0.000 0.509 429 V N -0.296 119.279 119.914 -0.565 0.000 2.252 429 V HA -0.201 3.918 4.120 -0.002 0.000 0.249 429 V C 2.272 178.210 176.094 -0.261 0.000 1.056 429 V CA 2.716 64.697 62.300 -0.531 0.000 1.022 429 V CB -0.283 31.155 31.823 -0.641 0.000 0.641 429 V HN 0.675 nan 8.190 nan 0.000 0.445 430 E N -0.674 119.403 120.200 -0.205 0.000 2.463 430 E HA 0.049 4.398 4.350 -0.002 0.000 0.193 430 E C 0.998 177.577 176.600 -0.034 0.000 1.041 430 E CA 0.650 57.024 56.400 -0.044 0.000 0.879 430 E CB 0.244 29.974 29.700 0.050 0.000 0.997 430 E HN 0.786 nan 8.360 nan 0.000 0.478 431 T N -3.268 111.236 114.554 -0.083 0.000 3.275 431 T HA 0.346 4.695 4.350 -0.002 0.000 0.298 431 T C 1.033 175.701 174.700 -0.053 0.000 0.988 431 T CA -0.058 62.009 62.100 -0.055 0.000 0.936 431 T CB 0.988 69.820 68.868 -0.060 0.000 1.159 431 T HN 0.116 nan 8.240 nan 0.000 0.519 432 G N 0.653 109.431 108.800 -0.038 0.000 2.165 432 G HA2 0.333 4.292 3.960 -0.002 0.000 0.226 432 G HA3 0.333 4.292 3.960 -0.002 0.000 0.226 432 G C 0.772 175.662 174.900 -0.016 0.000 1.035 432 G CA -0.034 45.071 45.100 0.008 0.000 0.744 432 G HN 1.752 nan 8.290 nan 0.000 0.501 433 G N -0.998 107.716 108.800 -0.142 0.000 2.741 433 G HA2 0.112 4.071 3.960 -0.002 0.000 0.222 433 G HA3 0.112 4.071 3.960 -0.002 0.000 0.222 433 G C -1.987 172.815 174.900 -0.164 0.000 1.364 433 G CA -0.007 44.978 45.100 -0.192 0.000 0.866 433 G HN 0.928 nan 8.290 nan 0.000 0.555 434 P HA 0.354 nan 4.420 nan 0.000 0.264 434 P C 1.060 178.294 177.300 -0.109 0.000 1.193 434 P CA 1.990 65.004 63.100 -0.143 0.000 0.763 434 P CB 0.593 32.174 31.700 -0.198 0.000 0.810 435 G N 3.285 112.033 108.800 -0.087 0.000 2.186 435 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.266 435 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.266 435 G C 0.971 175.837 174.900 -0.056 0.000 0.982 435 G CA 0.738 45.800 45.100 -0.064 0.000 0.670 435 G HN 1.044 nan 8.290 nan 0.000 0.533 436 G N -1.015 107.747 108.800 -0.064 0.000 2.155 436 G HA2 -0.357 3.602 3.960 -0.002 0.000 0.257 436 G HA3 -0.357 3.602 3.960 -0.002 0.000 0.257 436 G C 0.957 175.829 174.900 -0.047 0.000 0.983 436 G CA 1.277 46.347 45.100 -0.050 0.000 0.676 436 G HN 0.931 nan 8.290 nan 0.000 0.528 437 R N -0.594 119.871 120.500 -0.059 0.000 2.323 437 R HA 0.109 4.448 4.340 -0.002 0.000 0.198 437 R C 1.551 177.803 176.300 -0.080 0.000 0.988 437 R CA 0.390 56.452 56.100 -0.063 0.000 1.041 437 R CB 0.034 30.293 30.300 -0.069 0.000 0.926 437 R HN 0.182 nan 8.270 nan 0.000 0.476 438 R N 0.016 120.470 120.500 -0.078 0.000 2.613 438 R HA 0.280 4.619 4.340 -0.002 0.000 0.361 438 R C -0.213 176.053 176.300 -0.058 0.000 1.072 438 R CA -0.189 55.833 56.100 -0.132 0.000 1.089 438 R CB 0.896 31.088 30.300 -0.180 0.000 1.343 438 R HN 0.000 nan 8.270 nan 0.000 0.571 439 A N 0.067 122.869 122.820 -0.029 0.000 2.498 439 A HA 0.441 4.760 4.320 -0.002 0.000 0.239 439 A C 1.340 178.922 177.584 -0.003 0.000 1.068 439 A CA 0.884 52.919 52.037 -0.003 0.000 0.766 439 A CB -0.078 18.917 19.000 -0.007 0.000 1.003 439 A HN 0.550 nan 8.150 nan 0.000 0.497 440 G N 0.596 109.405 108.800 0.016 0.000 2.205 440 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.269 440 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.269 440 G C 0.229 175.139 174.900 0.017 0.000 0.977 440 G CA 1.060 46.170 45.100 0.015 0.000 0.652 440 G HN 1.437 nan 8.290 nan 0.000 0.539 441 E N 0.489 120.697 120.200 0.014 0.000 2.216 441 E HA 0.620 4.969 4.350 -0.002 0.000 0.279 441 E C 0.586 177.238 176.600 0.087 0.000 0.997 441 E CA -0.050 56.358 56.400 0.014 0.000 0.817 441 E CB 1.236 30.901 29.700 -0.058 0.000 1.096 441 E HN 0.359 nan 8.360 nan 0.000 0.393 442 S N 2.813 118.564 115.700 0.084 0.000 2.576 442 S HA 0.311 4.780 4.470 -0.002 0.000 0.272 442 S C 1.146 175.833 174.600 0.145 0.000 1.352 442 S CA 0.649 58.898 58.200 0.082 0.000 1.021 442 S CB 0.088 63.309 63.200 0.034 0.000 0.887 442 S HN 1.305 nan 8.310 nan 0.000 0.542 443 G N 2.243 111.048 108.800 0.007 0.000 2.168 443 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.257 443 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.257 443 G C -0.033 174.619 174.900 -0.414 0.000 0.997 443 G CA 0.970 45.967 45.100 -0.172 0.000 0.708 443 G HN 1.022 nan 8.290 nan 0.000 0.520 444 H N 0.070 119.059 119.070 -0.134 0.000 2.716 444 H HA 0.432 4.988 4.556 -0.001 0.000 0.230 444 H C 0.842 176.132 175.328 -0.063 0.000 1.401 444 H CA 0.163 56.087 56.048 -0.207 0.000 1.168 444 H CB 0.169 29.909 29.762 -0.037 0.000 1.935 444 H HN 0.458 nan 8.280 nan 0.000 0.538 445 T N -2.882 111.661 114.554 -0.017 0.000 2.849 445 T HA 0.132 4.481 4.350 -0.002 0.000 0.284 445 T C 1.662 176.450 174.700 0.147 0.000 1.004 445 T CA -0.611 61.531 62.100 0.071 0.000 1.021 445 T CB 1.159 70.042 68.868 0.025 0.000 1.013 445 T HN 0.068 nan 8.240 nan 0.000 0.527 446 V N 1.750 121.762 119.914 0.163 0.000 2.469 446 V HA -0.115 4.004 4.120 -0.002 0.000 0.251 446 V C 3.044 179.224 176.094 0.145 0.000 1.064 446 V CA 2.231 64.637 62.300 0.178 0.000 1.066 446 V CB -1.655 30.238 31.823 0.116 0.000 0.667 446 V HN 1.064 nan 8.190 nan 0.000 0.461 447 A N -0.189 122.686 122.820 0.091 0.000 1.898 447 A HA -0.201 4.118 4.320 -0.002 0.000 0.216 447 A C 2.008 179.631 177.584 0.065 0.000 1.181 447 A CA 1.755 53.834 52.037 0.070 0.000 0.620 447 A CB -0.526 18.499 19.000 0.042 0.000 0.819 447 A HN 0.521 nan 8.150 nan 0.000 0.442 448 D N -0.919 119.490 120.400 0.014 0.000 2.087 448 D HA -0.175 4.464 4.640 -0.002 0.000 0.192 448 D C 1.717 178.031 176.300 0.023 0.000 0.993 448 D CA 1.562 55.535 54.000 -0.044 0.000 0.828 448 D CB -0.547 40.110 40.800 -0.238 0.000 0.968 448 D HN 0.532 nan 8.370 nan 0.000 0.448 449 Y N 0.945 121.282 120.300 0.062 0.000 2.181 449 Y HA -0.084 4.465 4.550 -0.002 0.000 0.288 449 Y C 2.539 178.469 175.900 0.050 0.000 1.146 449 Y CA 0.473 58.618 58.100 0.075 0.000 1.164 449 Y CB -0.640 37.846 38.460 0.044 0.000 0.982 449 Y HN -0.036 nan 8.280 nan 0.000 0.515 450 L N -0.094 121.247 121.223 0.197 0.000 2.012 450 L HA -0.326 4.013 4.340 -0.002 0.000 0.210 450 L C 2.740 179.675 176.870 0.108 0.000 1.073 450 L CA 2.087 57.004 54.840 0.128 0.000 0.748 450 L CB -0.827 41.302 42.059 0.117 0.000 0.891 450 L HN 0.274 nan 8.230 nan 0.000 0.431 451 K N -0.333 120.147 120.400 0.133 0.000 2.032 451 K HA -0.285 4.034 4.320 -0.002 0.000 0.209 451 K C 1.851 178.487 176.600 0.059 0.000 1.048 451 K CA 2.026 58.419 56.287 0.177 0.000 0.927 451 K CB -1.459 31.183 32.500 0.236 0.000 0.712 451 K HN 0.274 nan 8.250 nan 0.000 0.441 452 F N 2.088 121.865 119.950 -0.289 0.000 2.102 452 F HA -0.118 4.407 4.527 -0.002 0.000 0.298 452 F C 2.675 178.209 175.800 -0.443 0.000 1.105 452 F CA 2.155 59.699 58.000 -0.761 0.000 1.239 452 F CB -0.605 37.974 39.000 -0.703 0.000 0.991 452 F HN 0.172 nan 8.300 nan 0.000 0.474 453 K N 0.213 120.440 120.400 -0.288 0.000 2.074 453 K HA -0.268 4.051 4.320 -0.002 0.000 0.209 453 K C 1.951 178.391 176.600 -0.267 0.000 1.048 453 K CA 2.151 58.253 56.287 -0.309 0.000 0.926 453 K CB -1.196 31.243 32.500 -0.102 0.000 0.713 453 K HN 0.610 nan 8.250 nan 0.000 0.444 454 D N -0.588 119.727 120.400 -0.140 0.000 2.097 454 D HA -0.114 4.525 4.640 -0.002 0.000 0.195 454 D C 1.971 178.172 176.300 -0.165 0.000 0.989 454 D CA 1.364 55.334 54.000 -0.050 0.000 0.827 454 D CB -0.240 40.639 40.800 0.132 0.000 0.966 454 D HN 0.249 nan 8.370 nan 0.000 0.456 455 L N 0.402 121.367 121.223 -0.430 0.000 2.017 455 L HA -0.123 4.216 4.340 -0.002 0.000 0.208 455 L C 1.985 178.609 176.870 -0.409 0.000 1.073 455 L CA 1.485 55.953 54.840 -0.619 0.000 0.745 455 L CB -0.658 40.892 42.059 -0.848 0.000 0.894 455 L HN 0.170 nan 8.230 nan 0.000 0.432 456 I N -0.536 119.716 120.570 -0.530 0.000 2.127 456 I HA -0.311 3.858 4.170 -0.002 0.000 0.241 456 I C 2.610 178.531 176.117 -0.326 0.000 1.075 456 I CA 1.488 62.498 61.300 -0.484 0.000 1.334 456 I CB -1.212 36.380 38.000 -0.679 0.000 1.040 456 I HN 0.306 nan 8.210 nan 0.000 0.405 457 L N -0.030 121.030 121.223 -0.272 0.000 2.079 457 L HA -0.209 4.130 4.340 -0.002 0.000 0.210 457 L C 2.755 179.558 176.870 -0.113 0.000 1.081 457 L CA 1.088 55.825 54.840 -0.172 0.000 0.752 457 L CB -0.562 41.428 42.059 -0.115 0.000 0.896 457 L HN 0.225 nan 8.230 nan 0.000 0.433 458 R N -0.284 120.159 120.500 -0.094 0.000 2.115 458 R HA -0.081 4.258 4.340 -0.002 0.000 0.230 458 R C 2.073 178.364 176.300 -0.015 0.000 1.111 458 R CA 1.257 57.342 56.100 -0.024 0.000 0.976 458 R CB -0.434 29.875 30.300 0.015 0.000 0.870 458 R HN 0.449 nan 8.270 nan 0.000 0.445 459 M N 0.070 119.625 119.600 -0.074 0.000 2.349 459 M HA -0.014 4.465 4.480 -0.002 0.000 0.266 459 M C 1.469 177.722 176.300 -0.078 0.000 1.076 459 M CA 1.069 56.338 55.300 -0.053 0.000 1.126 459 M CB 0.086 32.624 32.600 -0.102 0.000 1.392 459 M HN -0.028 nan 8.290 nan 0.000 0.440 460 L N -0.164 120.952 121.223 -0.178 0.000 2.685 460 L HA 0.119 4.458 4.340 -0.002 0.000 0.233 460 L C 0.237 177.103 176.870 -0.006 0.000 1.173 460 L CA -0.468 54.192 54.840 -0.299 0.000 0.961 460 L CB -0.429 41.332 42.059 -0.496 0.000 1.217 460 L HN 0.071 nan 8.230 nan 0.000 0.478 461 D N -0.311 120.135 120.400 0.076 0.000 2.487 461 D HA -0.132 4.507 4.640 -0.002 0.000 0.243 461 D C 0.858 177.289 176.300 0.219 0.000 1.154 461 D CA 0.417 54.489 54.000 0.120 0.000 0.876 461 D CB 0.781 41.655 40.800 0.122 0.000 1.161 461 D HN 0.047 nan 8.370 nan 0.000 0.478 462 Y N 1.335 121.737 120.300 0.169 0.000 2.274 462 Y HA -0.133 4.416 4.550 -0.002 0.000 0.290 462 Y C 1.137 177.045 175.900 0.013 0.000 1.145 462 Y CA 0.853 58.992 58.100 0.066 0.000 1.203 462 Y CB -0.059 38.386 38.460 -0.025 0.000 0.984 462 Y HN 0.368 nan 8.280 nan 0.000 0.533 463 D N 0.622 121.150 120.400 0.213 0.000 2.316 463 D HA 0.081 4.720 4.640 -0.002 0.000 0.245 463 D C -1.799 174.589 176.300 0.146 0.000 1.171 463 D CA -2.551 51.545 54.000 0.159 0.000 0.856 463 D CB 1.321 42.247 40.800 0.210 0.000 1.090 463 D HN 0.015 nan 8.370 nan 0.000 0.476 464 P HA -0.124 nan 4.420 nan 0.000 0.218 464 P C 0.897 178.268 177.300 0.119 0.000 1.149 464 P CA 0.963 64.135 63.100 0.121 0.000 0.817 464 P CB 0.533 32.292 31.700 0.098 0.000 0.785 465 K N -0.081 120.385 120.400 0.111 0.000 2.097 465 K HA -0.079 4.240 4.320 -0.002 0.000 0.206 465 K C 2.023 178.682 176.600 0.098 0.000 1.049 465 K CA 2.160 58.505 56.287 0.098 0.000 0.933 465 K CB -0.683 31.869 32.500 0.086 0.000 0.717 465 K HN 0.300 nan 8.250 nan 0.000 0.442 466 T N -2.115 112.501 114.554 0.104 0.000 3.069 466 T HA 0.118 4.467 4.350 -0.002 0.000 0.252 466 T C 0.647 175.409 174.700 0.102 0.000 1.053 466 T CA -0.470 61.683 62.100 0.089 0.000 0.964 466 T CB 0.086 69.001 68.868 0.079 0.000 1.005 466 T HN -0.013 nan 8.240 nan 0.000 0.532 467 R N 1.373 121.949 120.500 0.126 0.000 2.585 467 R HA 0.253 4.592 4.340 -0.002 0.000 0.275 467 R C 0.190 176.573 176.300 0.138 0.000 1.018 467 R CA -0.328 55.854 56.100 0.136 0.000 1.072 467 R CB 0.071 30.472 30.300 0.169 0.000 0.953 467 R HN 0.497 nan 8.270 nan 0.000 0.419 468 I N 3.454 124.102 120.570 0.130 0.000 2.752 468 I HA -0.104 4.064 4.170 -0.002 0.000 0.287 468 I C -0.120 176.116 176.117 0.198 0.000 1.188 468 I CA 0.637 62.034 61.300 0.162 0.000 1.427 468 I CB 0.512 38.600 38.000 0.146 0.000 1.365 468 I HN 0.649 nan 8.210 nan 0.000 0.585 469 Q N 7.514 127.481 119.800 0.278 0.000 2.215 469 Q HA 0.315 4.654 4.340 -0.002 0.000 0.256 469 Q C -1.837 174.298 176.000 0.225 0.000 0.972 469 Q CA -1.630 54.328 55.803 0.257 0.000 0.889 469 Q CB 1.292 30.211 28.738 0.303 0.000 1.281 469 Q HN 0.465 nan 8.270 nan 0.000 0.456 470 P HA -0.240 nan 4.420 nan 0.000 0.216 470 P C 0.777 178.126 177.300 0.081 0.000 1.153 470 P CA 1.343 64.513 63.100 0.117 0.000 0.858 470 P CB 0.009 31.773 31.700 0.107 0.000 0.789 471 Y N -0.644 119.619 120.300 -0.062 0.000 2.097 471 Y HA -0.269 4.280 4.550 -0.001 0.000 0.282 471 Y C 2.108 177.923 175.900 -0.142 0.000 1.152 471 Y CA 1.697 59.688 58.100 -0.182 0.000 1.136 471 Y CB -1.119 37.110 38.460 -0.385 0.000 0.975 471 Y HN -0.079 nan 8.280 nan 0.000 0.498 472 Y N -0.419 119.911 120.300 0.050 0.000 2.373 472 Y HA -0.004 4.545 4.550 -0.002 0.000 0.293 472 Y C 2.561 178.491 175.900 0.050 0.000 1.129 472 Y CA 0.699 58.802 58.100 0.005 0.000 1.226 472 Y CB -1.114 37.429 38.460 0.138 0.000 1.000 472 Y HN 0.234 nan 8.280 nan 0.000 0.549 473 A N 0.355 123.308 122.820 0.220 0.000 1.877 473 A HA -0.151 4.168 4.320 -0.002 0.000 0.216 473 A C 2.194 179.950 177.584 0.286 0.000 1.186 473 A CA 1.466 53.657 52.037 0.257 0.000 0.620 473 A CB -1.091 18.035 19.000 0.210 0.000 0.822 473 A HN 0.473 nan 8.150 nan 0.000 0.443 474 L N -0.702 120.533 121.223 0.021 0.000 2.187 474 L HA -0.194 4.145 4.340 -0.002 0.000 0.213 474 L C 2.579 179.429 176.870 -0.033 0.000 1.100 474 L CA 1.303 56.047 54.840 -0.159 0.000 0.765 474 L CB -0.369 41.523 42.059 -0.279 0.000 0.904 474 L HN 0.411 nan 8.230 nan 0.000 0.437 475 Q N -2.212 117.563 119.800 -0.041 0.000 2.320 475 Q HA 0.036 4.375 4.340 -0.002 0.000 0.201 475 Q C 0.606 176.709 176.000 0.171 0.000 0.910 475 Q CA -0.126 55.682 55.803 0.008 0.000 0.946 475 Q CB -0.543 28.121 28.738 -0.123 0.000 1.062 475 Q HN 0.437 nan 8.270 nan 0.000 0.503 476 H N 0.181 119.385 119.070 0.222 0.000 2.771 476 H HA 0.056 4.611 4.556 -0.002 0.000 0.364 476 H C 1.444 176.872 175.328 0.167 0.000 1.133 476 H CA 1.014 57.179 56.048 0.195 0.000 1.423 476 H CB 1.329 31.220 29.762 0.215 0.000 1.425 476 H HN 0.376 nan 8.280 nan 0.000 0.606 477 S N 3.635 119.275 115.700 -0.099 0.000 2.474 477 S HA -0.180 4.289 4.470 -0.002 0.000 0.235 477 S C 1.931 176.639 174.600 0.179 0.000 0.997 477 S CA 0.570 58.790 58.200 0.033 0.000 0.949 477 S CB -0.470 62.682 63.200 -0.081 0.000 0.766 477 S HN 0.611 nan 8.310 nan 0.000 0.517 478 F N 1.990 122.034 119.950 0.157 0.000 2.269 478 F HA 0.108 4.634 4.527 -0.002 0.000 0.301 478 F C 1.056 176.637 175.800 -0.364 0.000 1.082 478 F CA 0.306 58.179 58.000 -0.212 0.000 1.360 478 F CB -0.443 38.265 39.000 -0.487 0.000 1.041 478 F HN 0.213 nan 8.300 nan 0.000 0.512 479 F N -0.438 119.507 119.950 -0.009 0.000 2.749 479 F HA 0.136 4.662 4.527 -0.002 0.000 0.300 479 F C 1.446 177.173 175.800 -0.121 0.000 1.103 479 F CA -0.075 57.826 58.000 -0.165 0.000 1.342 479 F CB -1.191 37.768 39.000 -0.068 0.000 1.098 479 F HN -0.469 nan 8.300 nan 0.000 0.586 480 K N 0.000 120.441 120.400 0.068 0.000 2.780 480 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 480 K CA 0.000 56.309 56.287 0.036 0.000 0.838 480 K CB 0.000 32.510 32.500 0.016 0.000 1.064 480 K HN 0.000 nan 8.250 nan 0.000 0.543