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 1u4f_1_B DATA FIRST_RESID 45 DATA SEQUENCE SRFVKKDGHC NVQFINVGEX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXNETLV DATA SEQUENCE FSHNAVIAMR DGKLCLMWRV GNLRKSHLVE AHVRAQLLKS RITSEGEYIP DATA SEQUENCE LDQIDINVGF DSGIDRIFLV SPITIVHEID EDSPLYDLSK QDIDNADFEI DATA SEQUENCE VVILEGMVEA TAMTTQCRSS YLANEILWGH RYEPVLFEEK HYYKVDYSRF DATA SEQUENCE HKTYEVPNTP LCSARDLAEK K 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 45 S HA 0.000 nan 4.470 nan 0.000 0.327 45 S C 0.000 174.702 174.600 0.170 0.000 1.055 45 S CA 0.000 58.270 58.200 0.117 0.000 1.107 45 S CB 0.000 63.254 63.200 0.090 0.000 0.593 46 R N 2.560 123.209 120.500 0.249 0.000 2.687 46 R HA 0.392 4.731 4.340 -0.002 0.000 0.265 46 R C -0.971 175.569 176.300 0.400 0.000 1.048 46 R CA -0.919 55.357 56.100 0.294 0.000 0.884 46 R CB -0.128 30.279 30.300 0.178 0.000 1.258 46 R HN 0.510 nan 8.270 nan 0.000 0.469 47 F N 1.241 121.292 119.950 0.169 0.000 2.270 47 F HA 0.285 4.810 4.527 -0.002 0.000 0.295 47 F C 0.102 175.970 175.800 0.112 0.000 1.087 47 F CA 0.695 58.720 58.000 0.042 0.000 1.365 47 F CB 0.934 39.832 39.000 -0.170 0.000 1.056 47 F HN 0.209 nan 8.300 nan 0.000 0.506 48 V N 1.749 121.829 119.914 0.278 0.000 2.487 48 V HA 0.258 4.377 4.120 -0.002 0.000 0.298 48 V C -0.275 175.900 176.094 0.135 0.000 1.028 48 V CA -1.234 61.188 62.300 0.203 0.000 0.860 48 V CB 1.702 33.669 31.823 0.239 0.000 0.991 48 V HN -0.076 nan 8.190 nan 0.000 0.427 49 K N 2.704 123.175 120.400 0.118 0.000 2.107 49 K HA 0.362 4.681 4.320 -0.002 0.000 0.251 49 K C 0.792 177.438 176.600 0.076 0.000 1.012 49 K CA -0.806 55.540 56.287 0.097 0.000 0.920 49 K CB 0.734 33.300 32.500 0.110 0.000 1.033 49 K HN 0.409 nan 8.250 nan 0.000 0.478 50 K N 1.406 121.841 120.400 0.058 0.000 2.103 50 K HA -0.173 4.145 4.320 -0.002 0.000 0.207 50 K C 1.169 177.788 176.600 0.032 0.000 1.048 50 K CA 1.740 58.049 56.287 0.036 0.000 0.930 50 K CB -0.367 32.151 32.500 0.030 0.000 0.716 50 K HN 0.701 nan 8.250 nan 0.000 0.444 51 D N -0.608 119.827 120.400 0.058 0.000 2.378 51 D HA -0.003 4.635 4.640 -0.002 0.000 0.227 51 D C 1.103 177.404 176.300 0.003 0.000 1.012 51 D CA 0.893 54.925 54.000 0.054 0.000 0.905 51 D CB -0.205 40.670 40.800 0.125 0.000 0.895 51 D HN 0.305 nan 8.370 nan 0.000 0.532 52 G N -0.447 108.357 108.800 0.007 0.000 2.176 52 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.253 52 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.253 52 G C 0.041 174.923 174.900 -0.030 0.000 0.979 52 G CA -0.035 45.039 45.100 -0.044 0.000 0.641 52 G HN 0.549 nan 8.290 nan 0.000 0.530 53 H N -0.103 119.020 119.070 0.089 0.000 2.582 53 H HA 0.419 4.974 4.556 -0.002 0.000 0.345 53 H C 0.415 175.811 175.328 0.114 0.000 1.104 53 H CA 0.397 56.520 56.048 0.124 0.000 1.390 53 H CB 1.025 30.837 29.762 0.083 0.000 1.461 53 H HN 0.253 nan 8.280 nan 0.000 0.551 54 C N 3.325 122.791 119.300 0.275 0.000 2.325 54 C HA 0.016 4.474 4.460 -0.002 0.000 0.347 54 C C 1.503 176.450 174.990 -0.071 0.000 1.263 54 C CA -0.930 58.130 59.018 0.070 0.000 1.806 54 C CB -1.042 26.755 27.740 0.096 0.000 2.405 54 C HN 0.701 nan 8.230 nan 0.000 0.537 55 N N 2.270 120.868 118.700 -0.171 0.000 3.193 55 N HA 0.243 4.982 4.740 -0.002 0.000 0.312 55 N C -0.664 174.722 175.510 -0.207 0.000 1.261 55 N CA 0.276 53.259 53.050 -0.112 0.000 1.208 55 N CB -0.013 38.475 38.487 0.002 0.000 1.471 55 N HN 0.596 nan 8.380 nan 0.000 0.548 56 V N 0.893 120.648 119.914 -0.264 0.000 2.925 56 V HA 0.448 4.567 4.120 -0.002 0.000 0.311 56 V C -1.407 174.467 176.094 -0.366 0.000 1.104 56 V CA -0.774 61.311 62.300 -0.360 0.000 0.954 56 V CB 2.175 33.629 31.823 -0.614 0.000 1.022 56 V HN 0.404 nan 8.190 nan 0.000 0.427 57 Q N 4.101 123.683 119.800 -0.363 0.000 2.340 57 Q HA 0.561 4.899 4.340 -0.002 0.000 0.268 57 Q C -2.075 173.740 176.000 -0.310 0.000 1.031 57 Q CA -0.606 55.063 55.803 -0.223 0.000 0.804 57 Q CB 1.871 30.577 28.738 -0.054 0.000 1.286 57 Q HN 0.685 nan 8.270 nan 0.000 0.448 58 F N 4.909 124.921 119.950 0.103 0.000 2.404 58 F HA 0.436 4.962 4.527 -0.002 0.000 0.354 58 F C 0.313 176.198 175.800 0.141 0.000 1.122 58 F CA -0.867 57.237 58.000 0.174 0.000 1.080 58 F CB 0.742 39.879 39.000 0.228 0.000 1.131 58 F HN 0.419 nan 8.300 nan 0.000 0.471 59 I N 0.064 120.809 120.570 0.292 0.000 2.648 59 I HA 0.563 4.732 4.170 -0.002 0.000 0.304 59 I C 0.176 176.423 176.117 0.218 0.000 1.009 59 I CA -0.922 60.495 61.300 0.195 0.000 1.114 59 I CB 1.807 39.875 38.000 0.113 0.000 1.293 59 I HN 0.614 nan 8.210 nan 0.000 0.449 60 N N 2.003 120.789 118.700 0.144 0.000 2.741 60 N HA -0.172 4.567 4.740 -0.002 0.000 0.250 60 N C 0.810 176.398 175.510 0.128 0.000 1.115 60 N CA 1.081 54.208 53.050 0.129 0.000 0.724 60 N CB -1.159 37.415 38.487 0.145 0.000 1.090 60 N HN 0.707 nan 8.380 nan 0.000 0.558 61 V N -0.631 119.333 119.914 0.083 0.000 2.594 61 V HA 0.051 4.170 4.120 -0.002 0.000 0.253 61 V C 1.430 177.458 176.094 -0.111 0.000 1.069 61 V CA 2.647 64.894 62.300 -0.089 0.000 1.082 61 V CB -0.663 31.073 31.823 -0.146 0.000 0.680 61 V HN 0.895 nan 8.190 nan 0.000 0.469 62 G N 0.453 109.229 108.800 -0.039 0.000 2.631 62 G HA2 -0.123 3.835 3.960 -0.002 0.000 0.504 62 G HA3 -0.123 3.835 3.960 -0.002 0.000 0.504 62 G C -0.352 174.518 174.900 -0.050 0.000 1.306 62 G CA -0.108 44.970 45.100 -0.036 0.000 0.897 62 G HN 0.890 nan 8.290 nan 0.000 0.520 191 E N 2.742 122.881 120.200 -0.102 0.000 2.183 191 E HA 0.180 4.529 4.350 -0.002 0.000 0.250 191 E C 0.132 176.674 176.600 -0.096 0.000 0.901 191 E CA 0.310 56.660 56.400 -0.083 0.000 0.741 191 E CB 1.500 31.168 29.700 -0.053 0.000 1.182 191 E HN 0.601 nan 8.360 nan 0.000 0.425 192 T N 0.182 114.669 114.554 -0.112 0.000 13.670 192 T HA -0.327 4.022 4.350 -0.002 0.000 0.415 192 T C 0.700 175.312 174.700 -0.146 0.000 1.443 192 T CA 0.616 62.646 62.100 -0.118 0.000 2.307 192 T CB -1.362 67.460 68.868 -0.077 0.000 2.689 192 T HN 0.397 nan 8.240 nan 0.000 0.291 193 L N 1.073 122.223 121.223 -0.121 0.000 2.452 193 L HA 0.699 5.038 4.340 -0.002 0.000 0.267 193 L C 0.809 177.595 176.870 -0.140 0.000 1.188 193 L CA -0.568 54.184 54.840 -0.147 0.000 0.821 193 L CB 0.813 42.788 42.059 -0.140 0.000 1.102 193 L HN 0.723 nan 8.230 nan 0.000 0.470 194 V N 1.883 121.690 119.914 -0.179 0.000 3.012 194 V HA 0.505 4.623 4.120 -0.002 0.000 0.307 194 V C -1.339 174.751 176.094 -0.005 0.000 1.166 194 V CA -0.444 61.810 62.300 -0.076 0.000 0.974 194 V CB 2.330 34.065 31.823 -0.148 0.000 1.040 194 V HN 0.481 nan 8.190 nan 0.000 0.428 195 F N 3.096 123.222 119.950 0.294 0.000 2.492 195 F HA 0.602 5.128 4.527 -0.002 0.000 0.327 195 F C 0.850 177.005 175.800 0.592 0.000 1.079 195 F CA -0.342 57.896 58.000 0.397 0.000 0.967 195 F CB 2.280 41.407 39.000 0.212 0.000 1.169 195 F HN 0.641 nan 8.300 nan 0.000 0.472 196 S N 0.423 116.563 115.700 0.734 0.000 2.562 196 S HA -0.016 4.453 4.470 -0.002 0.000 0.281 196 S C 0.897 175.992 174.600 0.825 0.000 1.333 196 S CA -0.351 58.197 58.200 0.579 0.000 1.052 196 S CB 0.680 63.914 63.200 0.056 0.000 0.884 196 S HN 0.852 nan 8.310 nan 0.000 0.506 197 H N 2.998 122.584 119.070 0.860 0.000 2.352 197 H HA -0.019 4.536 4.556 -0.002 0.000 0.299 197 H C 0.405 176.034 175.328 0.502 0.000 1.097 197 H CA 2.103 58.412 56.048 0.436 0.000 1.311 197 H CB 0.083 29.914 29.762 0.116 0.000 1.377 197 H HN 0.637 nan 8.280 nan 0.000 0.504 198 N N -0.499 118.444 118.700 0.405 0.000 2.432 198 N HA 0.506 5.245 4.740 -0.002 0.000 0.292 198 N C -1.082 174.418 175.510 -0.015 0.000 1.193 198 N CA -0.001 53.153 53.050 0.172 0.000 0.878 198 N CB 2.054 40.610 38.487 0.116 0.000 1.252 198 N HN 0.336 nan 8.380 nan 0.000 0.520 199 A N 0.181 122.765 122.820 -0.394 0.000 2.330 199 A HA 0.741 5.059 4.320 -0.002 0.000 0.329 199 A C -0.211 177.236 177.584 -0.227 0.000 1.135 199 A CA -0.605 51.163 52.037 -0.447 0.000 0.817 199 A CB 0.917 19.408 19.000 -0.848 0.000 1.269 199 A HN 0.432 nan 8.150 nan 0.000 0.469 200 V N -1.038 118.757 119.914 -0.199 0.000 3.001 200 V HA 0.809 4.928 4.120 -0.002 0.000 0.314 200 V C -0.687 175.280 176.094 -0.212 0.000 1.099 200 V CA -0.805 61.338 62.300 -0.261 0.000 0.989 200 V CB 1.723 33.272 31.823 -0.458 0.000 1.040 200 V HN 0.734 nan 8.190 nan 0.000 0.434 201 I N 2.390 122.786 120.570 -0.290 0.000 2.447 201 I HA 0.863 5.032 4.170 -0.002 0.000 0.287 201 I C 0.063 175.881 176.117 -0.497 0.000 1.023 201 I CA -0.427 60.617 61.300 -0.428 0.000 1.083 201 I CB 1.598 39.174 38.000 -0.706 0.000 1.245 201 I HN 1.157 nan 8.210 nan 0.000 0.434 202 A N 6.961 129.558 122.820 -0.372 0.000 2.588 202 A HA 0.785 5.104 4.320 -0.002 0.000 0.290 202 A C -1.093 176.365 177.584 -0.210 0.000 1.136 202 A CA -0.718 51.144 52.037 -0.291 0.000 0.681 202 A CB 2.004 20.865 19.000 -0.232 0.000 1.282 202 A HN 0.507 nan 8.150 nan 0.000 0.421 203 M N 0.618 120.132 119.600 -0.143 0.000 2.274 203 M HA 0.501 4.979 4.480 -0.002 0.000 0.344 203 M C 0.084 176.335 176.300 -0.082 0.000 1.161 203 M CA 0.144 55.388 55.300 -0.094 0.000 1.126 203 M CB 0.982 33.550 32.600 -0.053 0.000 1.522 203 M HN 0.745 nan 8.290 nan 0.000 0.461 204 R N 2.186 122.644 120.500 -0.070 0.000 2.772 204 R HA 0.165 4.504 4.340 -0.002 0.000 0.288 204 R C -1.374 174.895 176.300 -0.050 0.000 1.365 204 R CA -0.065 55.998 56.100 -0.062 0.000 1.023 204 R CB 0.523 30.777 30.300 -0.076 0.000 1.261 204 R HN 0.811 nan 8.270 nan 0.000 0.422 205 D N 3.507 123.885 120.400 -0.038 0.000 2.716 205 D HA -0.149 4.489 4.640 -0.002 0.000 0.239 205 D C 0.503 176.787 176.300 -0.027 0.000 1.125 205 D CA 1.855 55.837 54.000 -0.031 0.000 0.681 205 D CB -1.094 39.685 40.800 -0.036 0.000 1.070 205 D HN 1.127 nan 8.370 nan 0.000 0.432 206 G N 0.074 108.861 108.800 -0.022 0.000 2.221 206 G HA2 -0.338 3.620 3.960 -0.002 0.000 0.265 206 G HA3 -0.338 3.620 3.960 -0.002 0.000 0.265 206 G C 0.056 174.947 174.900 -0.015 0.000 1.041 206 G CA 0.857 45.949 45.100 -0.014 0.000 0.807 206 G HN 0.501 nan 8.290 nan 0.000 0.502 207 K N -0.865 119.517 120.400 -0.029 0.000 2.553 207 K HA 0.454 4.772 4.320 -0.002 0.000 0.250 207 K C -0.757 175.811 176.600 -0.054 0.000 0.953 207 K CA -1.124 55.143 56.287 -0.033 0.000 0.800 207 K CB 2.216 34.687 32.500 -0.048 0.000 1.243 207 K HN 0.090 nan 8.250 nan 0.000 0.435 208 L N 3.397 124.593 121.223 -0.044 0.000 2.418 208 L HA 0.205 4.544 4.340 -0.002 0.000 0.274 208 L C -0.959 175.845 176.870 -0.109 0.000 1.135 208 L CA 0.336 55.125 54.840 -0.085 0.000 0.870 208 L CB 0.131 42.157 42.059 -0.055 0.000 1.154 208 L HN 0.695 nan 8.230 nan 0.000 0.462 209 C N 4.698 123.913 119.300 -0.143 0.000 2.614 209 C HA 0.601 5.060 4.460 -0.002 0.000 0.320 209 C C -0.272 174.655 174.990 -0.105 0.000 1.200 209 C CA -1.169 57.774 59.018 -0.125 0.000 1.700 209 C CB 1.455 29.122 27.740 -0.122 0.000 2.275 209 C HN 0.773 nan 8.230 nan 0.000 0.492 210 L N 3.059 124.290 121.223 0.014 0.000 2.282 210 L HA 0.782 5.121 4.340 -0.002 0.000 0.288 210 L C -0.552 176.371 176.870 0.088 0.000 1.033 210 L CA 0.201 55.105 54.840 0.106 0.000 0.807 210 L CB 0.384 42.635 42.059 0.320 0.000 1.209 210 L HN 0.756 nan 8.230 nan 0.000 0.423 211 M N 4.692 124.331 119.600 0.064 0.000 2.593 211 M HA 0.622 5.101 4.480 -0.002 0.000 0.290 211 M C -1.747 174.712 176.300 0.265 0.000 1.244 211 M CA -0.390 54.904 55.300 -0.010 0.000 0.857 211 M CB 2.322 34.903 32.600 -0.033 0.000 1.738 211 M HN 0.726 nan 8.290 nan 0.000 0.461 212 W N -0.404 120.985 121.300 0.148 0.000 3.248 212 W HA 0.751 5.410 4.660 -0.003 0.000 0.311 212 W C -1.903 174.627 176.519 0.018 0.000 1.258 212 W CA -0.867 56.559 57.345 0.136 0.000 1.191 212 W CB 0.957 30.477 29.460 0.100 0.000 1.389 212 W HN 0.557 nan 8.180 nan 0.000 0.561 213 R N 1.762 122.238 120.500 -0.041 0.000 2.428 213 R HA 0.772 5.111 4.340 -0.002 0.000 0.294 213 R C -1.489 174.880 176.300 0.115 0.000 1.000 213 R CA -0.866 55.040 56.100 -0.324 0.000 0.960 213 R CB 2.019 31.671 30.300 -1.079 0.000 1.076 213 R HN 0.606 nan 8.270 nan 0.000 0.475 214 V N 2.334 122.293 119.914 0.074 0.000 2.876 214 V HA 0.880 4.999 4.120 -0.002 0.000 0.312 214 V C -0.679 175.526 176.094 0.186 0.000 1.085 214 V CA -0.231 62.116 62.300 0.078 0.000 0.945 214 V CB 2.090 33.876 31.823 -0.062 0.000 1.017 214 V HN 0.936 nan 8.190 nan 0.000 0.428 215 G N 2.969 111.863 108.800 0.158 0.000 2.692 215 G HA2 0.427 4.386 3.960 -0.002 0.000 0.291 215 G HA3 0.427 4.386 3.960 -0.002 0.000 0.291 215 G C -1.745 173.137 174.900 -0.030 0.000 1.423 215 G CA -0.752 44.445 45.100 0.161 0.000 0.843 215 G HN 0.817 nan 8.290 nan 0.000 0.486 216 N N 1.161 119.854 118.700 -0.012 0.000 2.483 216 N HA 0.317 5.056 4.740 -0.002 0.000 0.267 216 N C 0.748 176.102 175.510 -0.260 0.000 0.998 216 N CA -0.706 52.264 53.050 -0.134 0.000 0.918 216 N CB 1.332 39.752 38.487 -0.111 0.000 1.215 216 N HN 0.312 nan 8.380 nan 0.000 0.500 217 L N 2.031 123.029 121.223 -0.374 0.000 2.127 217 L HA 0.140 4.479 4.340 -0.002 0.000 0.203 217 L C 1.458 178.055 176.870 -0.455 0.000 1.080 217 L CA 0.299 54.815 54.840 -0.541 0.000 0.768 217 L CB -0.242 41.516 42.059 -0.501 0.000 0.924 217 L HN 0.546 nan 8.230 nan 0.000 0.444 218 R N 1.185 121.494 120.500 -0.318 0.000 2.740 218 R HA -0.134 4.205 4.340 -0.002 0.000 0.263 218 R C 1.013 177.128 176.300 -0.309 0.000 0.997 218 R CA 0.627 56.575 56.100 -0.254 0.000 1.108 218 R CB 0.414 30.609 30.300 -0.176 0.000 0.969 218 R HN 0.078 nan 8.270 nan 0.000 0.431 219 K N 0.963 121.219 120.400 -0.240 0.000 2.432 219 K HA -0.011 4.308 4.320 -0.002 0.000 0.196 219 K C 0.592 177.071 176.600 -0.201 0.000 1.038 219 K CA 0.727 56.877 56.287 -0.228 0.000 0.986 219 K CB 0.203 32.625 32.500 -0.131 0.000 0.782 219 K HN 0.682 nan 8.250 nan 0.000 0.485 220 S N -0.124 115.475 115.700 -0.169 0.000 2.671 220 S HA 0.212 4.680 4.470 -0.002 0.000 0.272 220 S C 0.028 174.504 174.600 -0.207 0.000 1.174 220 S CA -0.889 57.231 58.200 -0.132 0.000 1.004 220 S CB 0.717 63.893 63.200 -0.039 0.000 1.077 220 S HN 0.064 nan 8.310 nan 0.000 0.553 221 H N -0.471 118.609 119.070 0.016 0.000 2.502 221 H HA 0.480 5.035 4.556 -0.002 0.000 0.338 221 H C -0.973 174.373 175.328 0.030 0.000 1.155 221 H CA -0.597 55.473 56.048 0.037 0.000 1.237 221 H CB 1.491 31.305 29.762 0.087 0.000 1.534 221 H HN 0.372 nan 8.280 nan 0.000 0.523 222 L N 3.510 124.836 121.223 0.173 0.000 2.272 222 L HA 0.173 4.512 4.340 -0.002 0.000 0.284 222 L C -0.675 176.281 176.870 0.144 0.000 1.045 222 L CA -0.419 54.486 54.840 0.109 0.000 0.842 222 L CB 0.323 42.417 42.059 0.058 0.000 1.224 222 L HN 0.264 nan 8.230 nan 0.000 0.430 223 V N 5.355 125.343 119.914 0.125 0.000 2.555 223 V HA 0.175 4.294 4.120 -0.002 0.000 0.286 223 V C 0.692 176.856 176.094 0.116 0.000 1.044 223 V CA -0.453 61.916 62.300 0.114 0.000 1.026 223 V CB 0.614 32.487 31.823 0.083 0.000 0.981 223 V HN 0.889 nan 8.190 nan 0.000 0.480 224 E N 0.958 121.229 120.200 0.119 0.000 2.476 224 E HA -0.236 4.113 4.350 -0.002 0.000 0.251 224 E C 0.432 177.164 176.600 0.220 0.000 1.130 224 E CA 0.441 56.919 56.400 0.130 0.000 0.736 224 E CB -0.986 28.772 29.700 0.097 0.000 1.298 224 E HN 0.939 nan 8.360 nan 0.000 0.400 225 A N 1.968 124.909 122.820 0.202 0.000 2.425 225 A HA 0.423 4.742 4.320 -0.002 0.000 0.249 225 A C 0.279 178.031 177.584 0.280 0.000 1.084 225 A CA 0.224 52.380 52.037 0.199 0.000 0.781 225 A CB 0.291 19.363 19.000 0.120 0.000 1.019 225 A HN 0.441 nan 8.150 nan 0.000 0.490 226 H N -0.790 118.341 119.070 0.102 0.000 3.042 226 H HA 0.633 5.188 4.556 -0.002 0.000 0.346 226 H C -1.235 174.184 175.328 0.151 0.000 1.294 226 H CA -0.366 55.755 56.048 0.122 0.000 1.141 226 H CB 0.514 30.352 29.762 0.128 0.000 1.872 226 H HN 0.930 nan 8.280 nan 0.000 0.541 227 V N -0.271 119.751 119.914 0.179 0.000 3.019 227 V HA 0.878 4.996 4.120 -0.002 0.000 0.317 227 V C -0.179 176.059 176.094 0.240 0.000 1.094 227 V CA -1.020 61.393 62.300 0.189 0.000 1.000 227 V CB 2.274 34.269 31.823 0.287 0.000 1.060 227 V HN 0.905 nan 8.190 nan 0.000 0.443 228 R N 0.470 121.112 120.500 0.237 0.000 2.680 228 R HA 0.855 5.194 4.340 -0.002 0.000 0.269 228 R C -1.239 175.157 176.300 0.160 0.000 1.026 228 R CA -0.279 55.933 56.100 0.188 0.000 0.889 228 R CB 2.402 32.767 30.300 0.108 0.000 1.241 228 R HN 1.260 nan 8.270 nan 0.000 0.463 229 A N 1.554 124.435 122.820 0.101 0.000 2.572 229 A HA 0.657 4.976 4.320 -0.002 0.000 0.295 229 A C -1.611 175.932 177.584 -0.068 0.000 1.072 229 A CA -0.635 51.389 52.037 -0.022 0.000 0.691 229 A CB 2.397 21.406 19.000 0.014 0.000 1.291 229 A HN 0.585 nan 8.150 nan 0.000 0.404 230 Q N -0.135 119.587 119.800 -0.129 0.000 2.377 230 Q HA 0.549 4.887 4.340 -0.002 0.000 0.279 230 Q C -1.715 174.201 176.000 -0.142 0.000 1.049 230 Q CA -0.667 55.064 55.803 -0.120 0.000 0.825 230 Q CB 2.961 31.641 28.738 -0.097 0.000 1.401 230 Q HN 0.730 nan 8.270 nan 0.000 0.404 231 L N 2.568 123.703 121.223 -0.146 0.000 2.295 231 L HA 0.568 4.907 4.340 -0.002 0.000 0.285 231 L C -1.649 175.158 176.870 -0.104 0.000 1.035 231 L CA -0.440 54.300 54.840 -0.167 0.000 0.806 231 L CB 0.751 42.641 42.059 -0.282 0.000 1.214 231 L HN 0.496 nan 8.230 nan 0.000 0.426 232 L N 5.801 126.998 121.223 -0.044 0.000 2.322 232 L HA 0.653 4.991 4.340 -0.002 0.000 0.281 232 L C -0.585 176.303 176.870 0.030 0.000 1.014 232 L CA -0.741 54.088 54.840 -0.019 0.000 0.815 232 L CB 1.610 43.661 42.059 -0.015 0.000 1.247 232 L HN 0.635 nan 8.230 nan 0.000 0.421 233 K N 1.527 121.932 120.400 0.009 0.000 2.600 233 K HA 0.246 4.565 4.320 -0.002 0.000 0.262 233 K C -1.226 175.379 176.600 0.007 0.000 0.935 233 K CA -0.456 55.856 56.287 0.042 0.000 0.866 233 K CB 1.872 34.421 32.500 0.082 0.000 1.354 233 K HN 0.600 nan 8.250 nan 0.000 0.419 234 S N 3.110 118.825 115.700 0.026 0.000 2.560 234 S HA 0.231 4.700 4.470 -0.002 0.000 0.284 234 S C -0.177 174.443 174.600 0.033 0.000 1.327 234 S CA -0.278 57.926 58.200 0.007 0.000 1.055 234 S CB 0.350 63.626 63.200 0.127 0.000 0.868 234 S HN 0.634 nan 8.310 nan 0.000 0.506 235 R N 0.743 121.236 120.500 -0.013 0.000 2.764 235 R HA 0.607 4.946 4.340 -0.002 0.000 0.270 235 R C -1.830 174.508 176.300 0.063 0.000 1.014 235 R CA -0.964 55.157 56.100 0.035 0.000 0.904 235 R CB 0.816 31.119 30.300 0.005 0.000 1.236 235 R HN 0.385 nan 8.270 nan 0.000 0.466 236 I N 1.528 122.153 120.570 0.092 0.000 2.404 236 I HA 0.257 4.426 4.170 -0.002 0.000 0.293 236 I C 0.606 176.756 176.117 0.054 0.000 0.992 236 I CA -0.485 60.880 61.300 0.109 0.000 1.149 236 I CB 1.695 39.762 38.000 0.111 0.000 1.315 236 I HN 0.766 nan 8.210 nan 0.000 0.446 237 T N 2.966 117.545 114.554 0.042 0.000 2.828 237 T HA 0.069 4.418 4.350 -0.002 0.000 0.290 237 T C 1.418 176.134 174.700 0.027 0.000 1.019 237 T CA 0.021 62.135 62.100 0.023 0.000 1.031 237 T CB 0.695 69.571 68.868 0.014 0.000 1.001 237 T HN 0.787 nan 8.240 nan 0.000 0.531 238 S N 1.514 117.225 115.700 0.020 0.000 2.537 238 S HA -0.057 4.412 4.470 -0.002 0.000 0.240 238 S C 1.070 175.681 174.600 0.019 0.000 0.981 238 S CA 0.962 59.174 58.200 0.019 0.000 0.948 238 S CB -0.335 62.874 63.200 0.016 0.000 0.759 238 S HN 0.766 nan 8.310 nan 0.000 0.531 239 E N 0.383 120.594 120.200 0.020 0.000 2.476 239 E HA 0.416 4.765 4.350 -0.002 0.000 0.196 239 E C 1.303 177.918 176.600 0.025 0.000 1.029 239 E CA 0.423 56.834 56.400 0.019 0.000 0.896 239 E CB 0.310 30.019 29.700 0.015 0.000 1.012 239 E HN 0.544 nan 8.360 nan 0.000 0.475 240 G N 1.249 110.069 108.800 0.033 0.000 2.195 240 G HA2 -0.366 3.593 3.960 -0.002 0.000 0.246 240 G HA3 -0.366 3.593 3.960 -0.002 0.000 0.246 240 G C 0.218 175.156 174.900 0.064 0.000 0.984 240 G CA 0.199 45.325 45.100 0.043 0.000 0.633 240 G HN 0.358 nan 8.290 nan 0.000 0.525 241 E N 0.095 120.329 120.200 0.056 0.000 2.414 241 E HA 0.388 4.737 4.350 -0.002 0.000 0.263 241 E C -0.462 176.202 176.600 0.107 0.000 1.000 241 E CA -0.780 55.661 56.400 0.067 0.000 0.914 241 E CB 0.181 29.898 29.700 0.030 0.000 0.948 241 E HN 0.395 nan 8.360 nan 0.000 0.444 242 Y N 5.592 125.893 120.300 0.001 0.000 2.328 242 Y HA 0.404 4.953 4.550 -0.002 0.000 0.337 242 Y C -0.950 174.950 175.900 0.000 0.000 1.008 242 Y CA -0.967 57.134 58.100 0.002 0.000 1.129 242 Y CB 0.650 39.111 38.460 0.002 0.000 1.185 242 Y HN 0.404 nan 8.280 nan 0.000 0.476 243 I N 10.265 130.439 120.570 -0.659 0.000 2.390 243 I HA 0.278 4.447 4.170 -0.002 0.000 0.283 243 I C -1.855 173.799 176.117 -0.771 0.000 1.016 243 I CA -2.123 58.831 61.300 -0.576 0.000 1.151 243 I CB 1.571 39.416 38.000 -0.258 0.000 1.293 243 I HN 0.529 nan 8.210 nan 0.000 0.458 244 P HA -0.192 nan 4.420 nan 0.000 0.209 244 P C 0.211 177.392 177.300 -0.198 0.000 1.080 244 P CA 1.605 64.455 63.100 -0.418 0.000 0.971 244 P CB 0.181 31.781 31.700 -0.166 0.000 0.768 245 L N -1.937 119.203 121.223 -0.139 0.000 2.529 245 L HA 0.297 4.636 4.340 -0.002 0.000 0.246 245 L C -0.175 176.644 176.870 -0.085 0.000 1.394 245 L CA -0.784 54.008 54.840 -0.080 0.000 0.906 245 L CB 0.574 42.606 42.059 -0.045 0.000 1.170 245 L HN -0.105 nan 8.230 nan 0.000 0.501 246 D N 2.023 122.362 120.400 -0.100 0.000 2.493 246 D HA 0.003 4.642 4.640 -0.002 0.000 0.240 246 D C -0.142 176.117 176.300 -0.069 0.000 1.142 246 D CA 0.705 54.652 54.000 -0.087 0.000 0.872 246 D CB 0.793 41.541 40.800 -0.086 0.000 1.173 246 D HN 0.333 nan 8.370 nan 0.000 0.467 247 Q N 2.886 122.646 119.800 -0.067 0.000 2.331 247 Q HA 0.439 4.778 4.340 -0.002 0.000 0.257 247 Q C -0.627 175.331 176.000 -0.069 0.000 0.957 247 Q CA -0.696 55.066 55.803 -0.068 0.000 0.923 247 Q CB 1.434 30.133 28.738 -0.065 0.000 1.212 247 Q HN 0.459 nan 8.270 nan 0.000 0.443 248 I N 1.953 122.476 120.570 -0.079 0.000 2.339 248 I HA 0.081 4.250 4.170 -0.002 0.000 0.290 248 I C 0.258 176.325 176.117 -0.084 0.000 0.994 248 I CA -0.497 60.757 61.300 -0.076 0.000 1.191 248 I CB 1.226 39.177 38.000 -0.081 0.000 1.343 248 I HN 0.518 nan 8.210 nan 0.000 0.458 249 D N 6.808 127.168 120.400 -0.067 0.000 2.443 249 D HA 0.117 4.755 4.640 -0.002 0.000 0.239 249 D C -0.645 175.617 176.300 -0.064 0.000 1.136 249 D CA 0.332 54.296 54.000 -0.061 0.000 0.879 249 D CB 0.895 41.664 40.800 -0.051 0.000 1.195 249 D HN 0.372 nan 8.370 nan 0.000 0.443 250 I N 3.683 124.207 120.570 -0.076 0.000 2.382 250 I HA 0.060 4.228 4.170 -0.002 0.000 0.286 250 I C 0.506 176.626 176.117 0.005 0.000 1.002 250 I CA -0.804 60.397 61.300 -0.164 0.000 1.135 250 I CB 1.380 39.203 38.000 -0.295 0.000 1.288 250 I HN 0.325 nan 8.210 nan 0.000 0.448 251 N N 6.012 124.806 118.700 0.156 0.000 2.452 251 N HA 0.055 4.794 4.740 -0.002 0.000 0.266 251 N C 0.257 175.966 175.510 0.331 0.000 1.209 251 N CA 0.207 53.411 53.050 0.257 0.000 0.929 251 N CB 1.335 39.962 38.487 0.234 0.000 1.063 251 N HN 0.475 nan 8.380 nan 0.000 0.472 252 V N 0.679 120.738 119.914 0.241 0.000 3.078 252 V HA 0.524 4.642 4.120 -0.002 0.000 0.344 252 V C 1.050 177.228 176.094 0.141 0.000 1.409 252 V CA 0.155 62.569 62.300 0.190 0.000 1.146 252 V CB 0.136 32.085 31.823 0.211 0.000 1.126 252 V HN 0.708 nan 8.190 nan 0.000 0.513 253 G N 0.251 109.141 108.800 0.151 0.000 2.205 253 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.180 253 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.180 253 G C 0.350 175.320 174.900 0.117 0.000 1.004 253 G CA 0.217 45.379 45.100 0.104 0.000 0.670 253 G HN 0.511 nan 8.290 nan 0.000 0.496 254 F N 2.351 122.337 119.950 0.060 0.000 2.120 254 F HA -0.092 4.434 4.527 -0.002 0.000 0.300 254 F C 2.182 177.998 175.800 0.027 0.000 1.095 254 F CA 2.615 60.645 58.000 0.049 0.000 1.249 254 F CB 0.050 39.084 39.000 0.056 0.000 0.995 254 F HN 0.192 nan 8.300 nan 0.000 0.480 255 D N -0.379 120.059 120.400 0.063 0.000 2.149 255 D HA -0.176 4.462 4.640 -0.002 0.000 0.198 255 D C 2.376 178.597 176.300 -0.132 0.000 0.990 255 D CA 1.848 55.830 54.000 -0.031 0.000 0.839 255 D CB -0.583 40.252 40.800 0.057 0.000 0.948 255 D HN 0.472 nan 8.370 nan 0.000 0.460 256 S N -1.609 114.031 115.700 -0.101 0.000 2.511 256 S HA 0.360 4.829 4.470 -0.002 0.000 0.214 256 S C 1.684 176.207 174.600 -0.128 0.000 0.997 256 S CA 0.522 58.663 58.200 -0.099 0.000 0.908 256 S CB 0.988 64.155 63.200 -0.055 0.000 0.803 256 S HN 0.320 nan 8.310 nan 0.000 0.504 257 G N 2.443 111.141 108.800 -0.169 0.000 2.141 257 G HA2 -0.235 3.723 3.960 -0.002 0.000 0.231 257 G HA3 -0.235 3.723 3.960 -0.002 0.000 0.231 257 G C 0.458 175.324 174.900 -0.057 0.000 0.984 257 G CA 0.136 45.142 45.100 -0.156 0.000 0.660 257 G HN 1.012 nan 8.290 nan 0.000 0.525 258 I N -1.160 119.395 120.570 -0.025 0.000 3.749 258 I HA 0.234 4.402 4.170 -0.002 0.000 0.314 258 I C 1.520 177.666 176.117 0.048 0.000 1.267 258 I CA 0.687 61.991 61.300 0.007 0.000 1.169 258 I CB -0.139 37.857 38.000 -0.006 0.000 1.009 258 I HN 0.128 nan 8.210 nan 0.000 0.444 259 D N 1.530 121.981 120.400 0.086 0.000 2.347 259 D HA -0.071 4.568 4.640 -0.002 0.000 0.213 259 D C 0.632 177.045 176.300 0.189 0.000 0.985 259 D CA 0.019 54.116 54.000 0.163 0.000 0.879 259 D CB 0.025 40.978 40.800 0.254 0.000 0.919 259 D HN 0.445 nan 8.370 nan 0.000 0.526 260 R N 1.186 121.768 120.500 0.136 0.000 2.254 260 R HA 0.400 4.739 4.340 -0.002 0.000 0.318 260 R C 0.251 176.625 176.300 0.123 0.000 1.031 260 R CA -0.538 55.652 56.100 0.150 0.000 0.905 260 R CB 1.482 31.832 30.300 0.083 0.000 1.050 260 R HN 0.182 nan 8.270 nan 0.000 0.456 261 I N -0.072 120.583 120.570 0.142 0.000 2.846 261 I HA 0.490 4.658 4.170 -0.002 0.000 0.307 261 I C -1.069 175.164 176.117 0.194 0.000 1.053 261 I CA -1.238 60.140 61.300 0.129 0.000 1.050 261 I CB 1.660 39.707 38.000 0.078 0.000 1.239 261 I HN 0.469 nan 8.210 nan 0.000 0.439 262 F N 5.623 125.591 119.950 0.030 0.000 2.308 262 F HA 0.514 5.040 4.527 -0.002 0.000 0.370 262 F C -1.164 174.677 175.800 0.067 0.000 1.100 262 F CA -1.324 56.704 58.000 0.047 0.000 1.108 262 F CB 0.594 39.607 39.000 0.023 0.000 1.293 262 F HN 0.475 nan 8.300 nan 0.000 0.478 263 L N 7.788 128.881 121.223 -0.217 0.000 2.255 263 L HA 0.402 4.741 4.340 -0.002 0.000 0.289 263 L C -0.549 176.164 176.870 -0.262 0.000 1.046 263 L CA -0.143 54.573 54.840 -0.207 0.000 0.816 263 L CB 1.131 43.155 42.059 -0.059 0.000 1.197 263 L HN 0.669 nan 8.230 nan 0.000 0.427 264 V N 2.161 121.946 119.914 -0.214 0.000 4.178 264 V HA 0.130 4.248 4.120 -0.002 0.000 0.173 264 V C 0.574 176.802 176.094 0.224 0.000 1.265 264 V CA 0.092 62.401 62.300 0.015 0.000 1.269 264 V CB 0.991 32.852 31.823 0.063 0.000 1.466 264 V HN 0.683 nan 8.190 nan 0.000 0.573 265 S N 1.629 117.436 115.700 0.178 0.000 2.601 265 S HA 0.392 4.861 4.470 -0.002 0.000 0.271 265 S C -2.615 172.018 174.600 0.056 0.000 1.305 265 S CA -1.082 57.210 58.200 0.153 0.000 1.022 265 S CB 1.051 64.290 63.200 0.065 0.000 0.940 265 S HN 0.170 nan 8.310 nan 0.000 0.525 266 P HA 0.129 nan 4.420 nan 0.000 0.262 266 P C -0.944 176.331 177.300 -0.042 0.000 1.182 266 P CA 0.527 63.676 63.100 0.082 0.000 0.761 266 P CB 0.129 31.918 31.700 0.148 0.000 0.795 267 I N 2.271 122.811 120.570 -0.050 0.000 2.460 267 I HA 0.212 4.381 4.170 -0.002 0.000 0.298 267 I C 0.444 176.465 176.117 -0.159 0.000 0.989 267 I CA -0.413 60.823 61.300 -0.106 0.000 1.173 267 I CB 1.730 39.680 38.000 -0.083 0.000 1.338 267 I HN 0.134 nan 8.210 nan 0.000 0.456 268 T N 6.447 120.892 114.554 -0.182 0.000 2.738 268 T HA 0.380 4.729 4.350 -0.002 0.000 0.298 268 T C 0.156 174.697 174.700 -0.264 0.000 0.962 268 T CA -0.401 61.565 62.100 -0.223 0.000 0.972 268 T CB 0.024 68.806 68.868 -0.145 0.000 0.928 268 T HN 0.142 nan 8.240 nan 0.000 0.474 269 I N 4.410 124.721 120.570 -0.432 0.000 2.496 269 I HA 0.183 4.352 4.170 -0.002 0.000 0.285 269 I C 0.310 176.028 176.117 -0.664 0.000 1.080 269 I CA -0.314 60.636 61.300 -0.584 0.000 1.404 269 I CB 0.363 37.797 38.000 -0.943 0.000 1.403 269 I HN 0.268 nan 8.210 nan 0.000 0.539 270 V N 6.541 126.217 119.914 -0.397 0.000 2.448 270 V HA 0.308 4.427 4.120 -0.002 0.000 0.295 270 V C 0.034 176.042 176.094 -0.143 0.000 1.025 270 V CA -0.682 61.456 62.300 -0.271 0.000 0.859 270 V CB 1.779 33.505 31.823 -0.163 0.000 0.988 270 V HN 0.695 nan 8.190 nan 0.000 0.431 271 H N 4.322 123.286 119.070 -0.176 0.000 2.587 271 H HA 0.415 4.969 4.556 -0.002 0.000 0.325 271 H C -0.602 174.711 175.328 -0.026 0.000 1.012 271 H CA -0.621 55.403 56.048 -0.040 0.000 1.213 271 H CB 1.229 31.043 29.762 0.088 0.000 1.431 271 H HN 0.749 nan 8.280 nan 0.000 0.492 272 E N 5.802 125.742 120.200 -0.433 0.000 2.257 272 E HA 0.084 4.432 4.350 -0.002 0.000 0.278 272 E C 0.252 176.501 176.600 -0.585 0.000 1.049 272 E CA -0.654 55.521 56.400 -0.375 0.000 0.876 272 E CB 1.163 30.736 29.700 -0.213 0.000 1.035 272 E HN 0.453 nan 8.360 nan 0.000 0.419 273 I N 5.391 125.756 120.570 -0.340 0.000 2.472 273 I HA -0.038 4.131 4.170 -0.002 0.000 0.305 273 I C 0.567 176.665 176.117 -0.030 0.000 1.196 273 I CA 0.234 61.448 61.300 -0.145 0.000 1.613 273 I CB -1.711 36.315 38.000 0.044 0.000 1.501 273 I HN 0.551 nan 8.210 nan 0.000 0.754 274 D N 4.822 125.133 120.400 -0.148 0.000 2.588 274 D HA 0.121 4.760 4.640 -0.002 0.000 0.268 274 D C 0.977 176.872 176.300 -0.675 0.000 1.176 274 D CA -0.504 53.346 54.000 -0.251 0.000 1.080 274 D CB 0.570 41.245 40.800 -0.208 0.000 1.186 274 D HN 0.449 nan 8.370 nan 0.000 0.619 275 E N -0.641 119.009 120.200 -0.916 0.000 2.209 275 E HA -0.216 4.133 4.350 -0.002 0.000 0.196 275 E C 0.322 176.615 176.600 -0.512 0.000 0.993 275 E CA 1.239 56.949 56.400 -1.150 0.000 0.819 275 E CB -0.244 29.120 29.700 -0.560 0.000 0.745 275 E HN 0.308 nan 8.360 nan 0.000 0.477 276 D N 0.744 120.976 120.400 -0.280 0.000 2.349 276 D HA 0.047 4.685 4.640 -0.002 0.000 0.214 276 D C 0.005 176.290 176.300 -0.026 0.000 1.063 276 D CA 0.198 54.133 54.000 -0.109 0.000 0.847 276 D CB 0.589 41.353 40.800 -0.060 0.000 0.933 276 D HN 0.060 nan 8.370 nan 0.000 0.513 277 S N 1.620 117.310 115.700 -0.016 0.000 2.562 277 S HA 0.213 4.682 4.470 -0.002 0.000 0.275 277 S C -1.595 173.084 174.600 0.133 0.000 1.281 277 S CA -1.318 56.965 58.200 0.138 0.000 1.045 277 S CB 1.620 64.954 63.200 0.223 0.000 0.962 277 S HN -0.115 nan 8.310 nan 0.000 0.503 278 P HA 0.048 nan 4.420 nan 0.000 0.242 278 P C 0.590 177.915 177.300 0.042 0.000 1.197 278 P CA 0.618 63.736 63.100 0.031 0.000 0.765 278 P CB 0.022 31.686 31.700 -0.060 0.000 0.936 279 L N -2.651 118.643 121.223 0.119 0.000 2.728 279 L HA 0.179 4.518 4.340 -0.002 0.000 0.238 279 L C 1.991 178.996 176.870 0.226 0.000 1.143 279 L CA -0.302 54.623 54.840 0.143 0.000 0.937 279 L CB -0.594 41.562 42.059 0.161 0.000 1.225 279 L HN -0.163 nan 8.230 nan 0.000 0.507 280 Y N 1.456 121.804 120.300 0.080 0.000 2.556 280 Y HA -0.226 4.324 4.550 -0.000 0.000 0.290 280 Y C 1.679 177.626 175.900 0.078 0.000 1.149 280 Y CA 1.228 59.370 58.100 0.070 0.000 1.329 280 Y CB -0.074 38.415 38.460 0.048 0.000 0.975 280 Y HN 0.233 nan 8.280 nan 0.000 0.561 281 D N -0.794 119.640 120.400 0.057 0.000 2.441 281 D HA 0.132 4.771 4.640 -0.002 0.000 0.210 281 D C -0.017 176.306 176.300 0.037 0.000 1.102 281 D CA 0.093 54.077 54.000 -0.026 0.000 0.840 281 D CB 0.417 41.221 40.800 0.006 0.000 0.990 281 D HN 0.181 nan 8.370 nan 0.000 0.505 282 L N 1.757 123.053 121.223 0.121 0.000 2.380 282 L HA 0.148 4.486 4.340 -0.002 0.000 0.273 282 L C 0.979 177.965 176.870 0.193 0.000 1.138 282 L CA -0.084 54.857 54.840 0.168 0.000 0.832 282 L CB 1.153 43.375 42.059 0.272 0.000 1.124 282 L HN -0.076 nan 8.230 nan 0.000 0.454 283 S N 1.822 117.522 115.700 -0.000 0.000 2.739 283 S HA 0.321 4.790 4.470 -0.002 0.000 0.306 283 S C 0.698 174.820 174.600 -0.797 0.000 1.115 283 S CA -0.858 57.175 58.200 -0.279 0.000 0.985 283 S CB 1.958 65.023 63.200 -0.226 0.000 1.133 283 S HN 0.672 nan 8.310 nan 0.000 0.541 284 K N 0.369 119.769 120.400 -1.665 0.000 2.044 284 K HA -0.245 4.073 4.320 -0.002 0.000 0.210 284 K C 2.245 178.480 176.600 -0.609 0.000 1.049 284 K CA 1.919 57.239 56.287 -1.612 0.000 0.927 284 K CB -0.457 31.044 32.500 -1.665 0.000 0.713 284 K HN 0.761 nan 8.250 nan 0.000 0.443 285 Q N 0.254 119.790 119.800 -0.440 0.000 2.096 285 Q HA -0.220 4.118 4.340 -0.002 0.000 0.204 285 Q C 1.302 177.207 176.000 -0.158 0.000 0.982 285 Q CA 2.102 57.765 55.803 -0.233 0.000 0.850 285 Q CB -0.064 28.568 28.738 -0.176 0.000 0.901 285 Q HN 0.405 nan 8.270 nan 0.000 0.422 286 D N 0.539 120.851 120.400 -0.147 0.000 2.123 286 D HA -0.163 4.476 4.640 -0.002 0.000 0.196 286 D C 1.955 178.248 176.300 -0.011 0.000 0.992 286 D CA 0.944 54.914 54.000 -0.050 0.000 0.833 286 D CB -0.113 40.686 40.800 -0.002 0.000 0.954 286 D HN 0.323 nan 8.370 nan 0.000 0.455 287 I N 1.691 122.253 120.570 -0.012 0.000 2.226 287 I HA -0.193 3.976 4.170 -0.002 0.000 0.245 287 I C 1.635 177.726 176.117 -0.043 0.000 1.100 287 I CA 1.168 62.492 61.300 0.039 0.000 1.374 287 I CB -0.937 37.159 38.000 0.161 0.000 1.057 287 I HN -0.011 nan 8.210 nan 0.000 0.413 288 D N 0.939 121.301 120.400 -0.063 0.000 2.309 288 D HA -0.137 4.502 4.640 -0.002 0.000 0.212 288 D C 1.217 177.479 176.300 -0.064 0.000 0.968 288 D CA 0.863 54.825 54.000 -0.064 0.000 0.882 288 D CB -0.077 40.680 40.800 -0.072 0.000 0.918 288 D HN 0.459 nan 8.370 nan 0.000 0.503 289 N N -0.201 118.463 118.700 -0.060 0.000 2.159 289 N HA 0.131 4.870 4.740 -0.002 0.000 0.217 289 N C 0.337 175.820 175.510 -0.045 0.000 1.223 289 N CA -0.109 52.912 53.050 -0.048 0.000 0.896 289 N CB 1.102 39.567 38.487 -0.037 0.000 1.064 289 N HN -0.010 nan 8.380 nan 0.000 0.518 290 A N 0.871 123.653 122.820 -0.064 0.000 2.327 290 A HA 0.269 4.588 4.320 -0.002 0.000 0.255 290 A C -0.105 177.388 177.584 -0.150 0.000 1.099 290 A CA 0.253 52.251 52.037 -0.065 0.000 0.801 290 A CB 0.285 19.244 19.000 -0.068 0.000 1.062 290 A HN 0.081 nan 8.150 nan 0.000 0.496 291 D N -0.274 120.075 120.400 -0.086 0.000 2.429 291 D HA 0.491 5.129 4.640 -0.002 0.000 0.255 291 D C -1.107 175.214 176.300 0.036 0.000 1.257 291 D CA -0.193 53.761 54.000 -0.078 0.000 0.890 291 D CB -0.064 40.735 40.800 -0.002 0.000 1.267 291 D HN 0.403 nan 8.370 nan 0.000 0.521 292 F N -0.239 119.715 119.950 0.007 0.000 2.831 292 F HA 0.732 5.258 4.527 -0.003 0.000 0.318 292 F C -1.520 174.272 175.800 -0.013 0.000 1.174 292 F CA -1.209 56.790 58.000 -0.002 0.000 0.918 292 F CB 1.140 40.142 39.000 0.003 0.000 1.364 292 F HN -0.039 nan 8.300 nan 0.000 0.475 293 E N 0.970 121.430 120.200 0.434 0.000 2.292 293 E HA 0.621 4.970 4.350 -0.002 0.000 0.272 293 E C -1.936 174.782 176.600 0.195 0.000 0.881 293 E CA -0.775 55.765 56.400 0.234 0.000 0.754 293 E CB 2.401 32.135 29.700 0.057 0.000 1.201 293 E HN 0.732 nan 8.360 nan 0.000 0.425 294 I N 4.265 124.911 120.570 0.128 0.000 2.354 294 I HA 0.245 4.414 4.170 -0.002 0.000 0.286 294 I C -0.582 175.426 176.117 -0.182 0.000 1.007 294 I CA -0.933 60.352 61.300 -0.024 0.000 1.167 294 I CB 1.649 39.656 38.000 0.013 0.000 1.320 294 I HN 0.280 nan 8.210 nan 0.000 0.458 295 V N 7.435 127.219 119.914 -0.216 0.000 2.406 295 V HA 0.241 4.360 4.120 -0.002 0.000 0.272 295 V C 0.205 176.072 176.094 -0.378 0.000 1.043 295 V CA -0.606 61.521 62.300 -0.289 0.000 0.915 295 V CB 1.365 33.074 31.823 -0.190 0.000 0.988 295 V HN 0.508 nan 8.190 nan 0.000 0.466 296 V N 4.279 123.843 119.914 -0.583 0.000 2.483 296 V HA 0.716 4.835 4.120 -0.002 0.000 0.295 296 V C -0.430 175.435 176.094 -0.382 0.000 1.035 296 V CA -0.637 61.288 62.300 -0.625 0.000 0.896 296 V CB 1.616 32.734 31.823 -1.176 0.000 0.986 296 V HN 0.641 nan 8.190 nan 0.000 0.447 297 I N 4.642 125.207 120.570 -0.009 0.000 2.608 297 I HA 0.588 4.757 4.170 -0.002 0.000 0.295 297 I C -1.149 175.150 176.117 0.304 0.000 1.049 297 I CA -0.808 60.579 61.300 0.146 0.000 1.063 297 I CB 2.192 40.218 38.000 0.044 0.000 1.248 297 I HN 0.592 nan 8.210 nan 0.000 0.424 298 L N 5.896 127.279 121.223 0.266 0.000 2.406 298 L HA 0.565 4.903 4.340 -0.002 0.000 0.272 298 L C -1.051 175.802 176.870 -0.029 0.000 0.980 298 L CA 0.093 54.994 54.840 0.102 0.000 0.831 298 L CB 1.529 43.596 42.059 0.013 0.000 1.253 298 L HN 0.573 nan 8.230 nan 0.000 0.406 299 E N 2.874 122.961 120.200 -0.188 0.000 2.277 299 E HA 0.911 5.260 4.350 -0.002 0.000 0.266 299 E C -0.654 175.893 176.600 -0.089 0.000 0.901 299 E CA -0.774 55.529 56.400 -0.162 0.000 0.782 299 E CB 2.281 31.854 29.700 -0.212 0.000 1.228 299 E HN 0.917 nan 8.360 nan 0.000 0.424 300 G N 0.783 109.597 108.800 0.023 0.000 2.313 300 G HA2 0.304 4.263 3.960 -0.002 0.000 0.296 300 G HA3 0.304 4.263 3.960 -0.002 0.000 0.296 300 G C -1.557 173.383 174.900 0.067 0.000 1.356 300 G CA -0.996 44.153 45.100 0.083 0.000 0.833 300 G HN 0.284 nan 8.290 nan 0.000 0.552 301 M N 1.132 120.777 119.600 0.074 0.000 2.167 301 M HA 0.436 4.914 4.480 -0.002 0.000 0.333 301 M C 0.047 176.378 176.300 0.052 0.000 1.030 301 M CA -0.874 54.460 55.300 0.057 0.000 0.963 301 M CB 2.011 34.646 32.600 0.059 0.000 1.589 301 M HN 0.248 nan 8.290 nan 0.000 0.431 302 V N 2.526 122.460 119.914 0.034 0.000 2.585 302 V HA -0.027 4.092 4.120 -0.002 0.000 0.296 302 V C 0.767 176.885 176.094 0.039 0.000 1.035 302 V CA -0.054 62.262 62.300 0.027 0.000 1.084 302 V CB 0.370 32.197 31.823 0.006 0.000 0.953 302 V HN 0.841 nan 8.190 nan 0.000 0.483 303 E N 4.169 124.403 120.200 0.056 0.000 2.765 303 E HA 0.082 4.430 4.350 -0.002 0.000 0.256 303 E C 0.929 177.555 176.600 0.043 0.000 0.935 303 E CA 0.638 57.079 56.400 0.068 0.000 0.954 303 E CB 0.087 29.846 29.700 0.099 0.000 0.908 303 E HN 1.220 nan 8.360 nan 0.000 0.500 304 A N 3.107 125.951 122.820 0.040 0.000 2.869 304 A HA -0.175 4.144 4.320 -0.002 0.000 0.280 304 A C -0.148 177.450 177.584 0.022 0.000 1.458 304 A CA 1.375 53.429 52.037 0.029 0.000 0.776 304 A CB -1.977 17.040 19.000 0.028 0.000 1.028 304 A HN 0.504 nan 8.150 nan 0.000 0.547 305 T N -1.038 113.530 114.554 0.024 0.000 2.971 305 T HA 0.622 4.971 4.350 -0.002 0.000 0.304 305 T C 0.849 175.563 174.700 0.022 0.000 1.038 305 T CA 0.168 62.279 62.100 0.019 0.000 1.007 305 T CB 1.823 70.700 68.868 0.016 0.000 1.055 305 T HN 1.468 nan 8.240 nan 0.000 0.451 306 A N 2.980 125.811 122.820 0.019 0.000 2.259 306 A HA 0.319 4.638 4.320 -0.002 0.000 0.208 306 A C 0.778 178.376 177.584 0.022 0.000 1.201 306 A CA 0.300 52.349 52.037 0.021 0.000 0.824 306 A CB -0.435 18.575 19.000 0.017 0.000 0.838 306 A HN 0.756 nan 8.150 nan 0.000 0.485 307 M N 2.139 121.751 119.600 0.021 0.000 2.063 307 M HA 0.194 4.672 4.480 -0.002 0.000 0.348 307 M C 0.179 176.495 176.300 0.027 0.000 1.180 307 M CA -0.247 55.065 55.300 0.021 0.000 1.059 307 M CB 0.939 33.548 32.600 0.015 0.000 1.544 307 M HN 0.328 nan 8.290 nan 0.000 0.447 308 T N 1.463 116.037 114.554 0.034 0.000 2.761 308 T HA 0.354 4.703 4.350 -0.002 0.000 0.296 308 T C 0.101 174.821 174.700 0.033 0.000 0.934 308 T CA -0.649 61.478 62.100 0.044 0.000 1.091 308 T CB 0.468 69.373 68.868 0.062 0.000 0.896 308 T HN 0.596 nan 8.240 nan 0.000 0.515 309 T N 3.682 118.252 114.554 0.027 0.000 2.928 309 T HA 0.396 4.745 4.350 -0.002 0.000 0.284 309 T C -0.315 174.393 174.700 0.015 0.000 1.008 309 T CA -0.701 61.409 62.100 0.016 0.000 1.057 309 T CB 1.357 70.228 68.868 0.005 0.000 1.018 309 T HN 0.787 nan 8.240 nan 0.000 0.493 310 Q N 1.216 121.026 119.800 0.016 0.000 2.347 310 Q HA 0.447 4.786 4.340 -0.002 0.000 0.265 310 Q C -1.320 174.703 176.000 0.039 0.000 1.024 310 Q CA -0.587 55.229 55.803 0.021 0.000 0.731 310 Q CB 0.981 29.731 28.738 0.020 0.000 1.245 310 Q HN 0.794 nan 8.270 nan 0.000 0.472 311 C N 5.146 124.485 119.300 0.066 0.000 2.307 311 C HA 0.666 5.124 4.460 -0.002 0.000 0.340 311 C C -0.467 174.672 174.990 0.249 0.000 1.275 311 C CA -0.257 58.835 59.018 0.124 0.000 1.811 311 C CB 0.027 27.813 27.740 0.077 0.000 2.372 311 C HN 0.928 nan 8.230 nan 0.000 0.531 312 R N 3.753 124.360 120.500 0.178 0.000 2.854 312 R HA 0.800 5.138 4.340 -0.002 0.000 0.271 312 R C -0.705 175.559 176.300 -0.060 0.000 0.996 312 R CA -0.432 55.702 56.100 0.056 0.000 0.961 312 R CB 2.124 32.404 30.300 -0.032 0.000 1.182 312 R HN 0.744 nan 8.270 nan 0.000 0.479 313 S N -0.231 115.227 115.700 -0.403 0.000 2.790 313 S HA 0.671 5.139 4.470 -0.002 0.000 0.292 313 S C -1.744 172.476 174.600 -0.634 0.000 1.197 313 S CA -0.555 57.325 58.200 -0.534 0.000 0.851 313 S CB 1.840 64.573 63.200 -0.779 0.000 1.217 313 S HN 0.550 nan 8.310 nan 0.000 0.526 314 S N 0.190 115.460 115.700 -0.716 0.000 2.547 314 S HA 0.748 5.216 4.470 -0.002 0.000 0.270 314 S C -2.529 171.631 174.600 -0.733 0.000 1.150 314 S CA -0.418 57.419 58.200 -0.605 0.000 0.850 314 S CB 1.125 64.135 63.200 -0.318 0.000 1.118 314 S HN 0.598 nan 8.310 nan 0.000 0.461 315 Y N 2.287 122.460 120.300 -0.212 0.000 2.329 315 Y HA 0.505 5.054 4.550 -0.002 0.000 0.328 315 Y C 0.063 175.906 175.900 -0.095 0.000 0.992 315 Y CA -0.764 57.242 58.100 -0.157 0.000 1.151 315 Y CB 1.322 39.692 38.460 -0.149 0.000 1.150 315 Y HN 0.624 nan 8.280 nan 0.000 0.450 316 L N 2.070 123.306 121.223 0.021 0.000 2.456 316 L HA 0.376 4.714 4.340 -0.002 0.000 0.257 316 L C 1.558 178.348 176.870 -0.133 0.000 1.162 316 L CA -0.185 54.616 54.840 -0.065 0.000 0.808 316 L CB 0.812 42.819 42.059 -0.087 0.000 1.136 316 L HN 0.870 nan 8.230 nan 0.000 0.466 317 A N 1.541 124.114 122.820 -0.411 0.000 1.917 317 A HA -0.226 4.093 4.320 -0.002 0.000 0.219 317 A C 1.796 179.254 177.584 -0.210 0.000 1.182 317 A CA 2.145 53.847 52.037 -0.558 0.000 0.633 317 A CB -0.851 17.615 19.000 -0.890 0.000 0.819 317 A HN 0.959 nan 8.150 nan 0.000 0.448 318 N N -0.099 118.507 118.700 -0.157 0.000 2.459 318 N HA -0.120 4.619 4.740 -0.002 0.000 0.181 318 N C 0.902 176.387 175.510 -0.042 0.000 1.046 318 N CA 1.233 54.235 53.050 -0.078 0.000 0.904 318 N CB -0.377 38.070 38.487 -0.067 0.000 0.964 318 N HN 0.670 nan 8.380 nan 0.000 0.444 319 E N 0.060 120.239 120.200 -0.034 0.000 2.489 319 E HA 0.161 4.509 4.350 -0.002 0.000 0.193 319 E C -0.199 176.387 176.600 -0.024 0.000 1.057 319 E CA -0.141 56.252 56.400 -0.011 0.000 0.866 319 E CB 0.336 30.047 29.700 0.019 0.000 0.916 319 E HN 0.290 nan 8.360 nan 0.000 0.500 320 I N 2.240 122.796 120.570 -0.024 0.000 2.301 320 I HA 0.123 4.292 4.170 -0.002 0.000 0.292 320 I C -0.051 176.048 176.117 -0.030 0.000 1.046 320 I CA -0.399 60.882 61.300 -0.032 0.000 1.282 320 I CB 0.435 38.469 38.000 0.057 0.000 1.409 320 I HN 0.001 nan 8.210 nan 0.000 0.484 321 L N 6.226 127.373 121.223 -0.126 0.000 2.363 321 L HA 0.169 4.508 4.340 -0.002 0.000 0.286 321 L C 0.157 176.995 176.870 -0.054 0.000 1.106 321 L CA -0.192 54.515 54.840 -0.221 0.000 0.859 321 L CB 0.202 41.916 42.059 -0.575 0.000 1.223 321 L HN 0.572 nan 8.230 nan 0.000 0.446 322 W N 4.985 126.256 121.300 -0.048 0.000 2.303 322 W HA 0.241 4.901 4.660 0.000 0.000 0.318 322 W C 0.899 177.504 176.519 0.143 0.000 1.362 322 W CA 0.661 58.026 57.345 0.034 0.000 1.234 322 W CB 1.115 30.591 29.460 0.027 0.000 1.248 322 W HN 0.750 nan 8.180 nan 0.000 0.546 323 G N 3.905 112.705 108.800 -0.000 0.000 2.212 323 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.255 323 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.255 323 G C -0.258 174.659 174.900 0.028 0.000 1.062 323 G CA -0.101 45.054 45.100 0.092 0.000 0.815 323 G HN 0.789 nan 8.290 nan 0.000 0.497 324 H N -0.917 118.036 119.070 -0.195 0.000 2.747 324 H HA 0.640 5.195 4.556 -0.003 0.000 0.371 324 H C 0.144 175.206 175.328 -0.444 0.000 1.161 324 H CA -0.807 55.078 56.048 -0.273 0.000 1.167 324 H CB 1.800 31.415 29.762 -0.245 0.000 1.732 324 H HN 0.244 nan 8.280 nan 0.000 0.544 325 R N 1.012 121.180 120.500 -0.554 0.000 2.807 325 R HA 0.291 4.630 4.340 -0.002 0.000 0.276 325 R C -1.093 174.765 176.300 -0.737 0.000 0.979 325 R CA -0.824 54.858 56.100 -0.698 0.000 0.928 325 R CB 2.032 31.817 30.300 -0.859 0.000 1.191 325 R HN 0.477 nan 8.270 nan 0.000 0.471 326 Y N 0.898 121.000 120.300 -0.329 0.000 2.336 326 Y HA 0.050 4.599 4.550 -0.001 0.000 0.331 326 Y C 0.902 176.732 175.900 -0.115 0.000 1.211 326 Y CA -0.071 57.910 58.100 -0.198 0.000 1.346 326 Y CB 0.799 39.158 38.460 -0.168 0.000 1.271 326 Y HN 0.201 nan 8.280 nan 0.000 0.538 327 E N 4.351 124.681 120.200 0.217 0.000 2.316 327 E HA 0.147 4.496 4.350 -0.002 0.000 0.275 327 E C -2.352 174.357 176.600 0.182 0.000 1.029 327 E CA -1.768 54.804 56.400 0.287 0.000 0.871 327 E CB 0.731 30.606 29.700 0.291 0.000 1.022 327 E HN 0.340 nan 8.360 nan 0.000 0.418 328 P HA -0.095 nan 4.420 nan 0.000 0.265 328 P C 0.673 177.964 177.300 -0.016 0.000 1.187 328 P CA 0.279 63.349 63.100 -0.050 0.000 0.766 328 P CB 0.533 32.112 31.700 -0.202 0.000 0.820 329 V N 0.607 120.469 119.914 -0.086 0.000 3.604 329 V HA 0.278 4.397 4.120 -0.002 0.000 0.277 329 V C 0.291 176.406 176.094 0.035 0.000 1.399 329 V CA 0.213 62.562 62.300 0.081 0.000 1.034 329 V CB -0.102 31.715 31.823 -0.010 0.000 0.824 329 V HN 0.226 nan 8.190 nan 0.000 0.439 330 L N 2.010 123.082 121.223 -0.251 0.000 2.265 330 L HA 0.775 5.113 4.340 -0.002 0.000 0.289 330 L C -1.147 175.500 176.870 -0.372 0.000 1.033 330 L CA -0.566 54.184 54.840 -0.151 0.000 0.814 330 L CB 0.844 42.836 42.059 -0.111 0.000 1.203 330 L HN 0.151 nan 8.230 nan 0.000 0.423 331 F N 2.724 122.740 119.950 0.111 0.000 2.520 331 F HA 0.404 4.929 4.527 -0.002 0.000 0.322 331 F C 0.310 176.194 175.800 0.140 0.000 1.103 331 F CA -0.779 57.283 58.000 0.105 0.000 0.926 331 F CB 1.550 40.578 39.000 0.048 0.000 1.154 331 F HN 0.447 nan 8.300 nan 0.000 0.453 332 E N 3.366 123.707 120.200 0.235 0.000 2.129 332 E HA 0.102 4.450 4.350 -0.002 0.000 0.283 332 E C -0.284 176.267 176.600 -0.082 0.000 1.080 332 E CA -0.259 56.139 56.400 -0.003 0.000 0.867 332 E CB 0.546 30.254 29.700 0.014 0.000 1.056 332 E HN 0.518 nan 8.360 nan 0.000 0.404 333 E N 3.381 123.469 120.200 -0.187 0.000 3.601 333 E HA 0.120 4.469 4.350 -0.002 0.000 0.273 333 E C 0.981 177.453 176.600 -0.213 0.000 1.368 333 E CA -0.296 56.017 56.400 -0.145 0.000 1.286 333 E CB 0.465 30.097 29.700 -0.113 0.000 1.383 333 E HN 0.454 nan 8.360 nan 0.000 0.746 334 K N 0.297 120.565 120.400 -0.220 0.000 1.965 334 K HA -0.135 4.184 4.320 -0.002 0.000 0.214 334 K C 1.856 178.212 176.600 -0.407 0.000 1.046 334 K CA 1.375 57.452 56.287 -0.350 0.000 0.944 334 K CB -0.157 32.082 32.500 -0.436 0.000 0.726 334 K HN 0.358 nan 8.250 nan 0.000 0.441 335 H N -2.887 116.117 119.070 -0.111 0.000 2.681 335 H HA 0.109 4.664 4.556 -0.002 0.000 0.268 335 H C 0.904 176.149 175.328 -0.139 0.000 0.967 335 H CA 0.673 56.660 56.048 -0.102 0.000 1.233 335 H CB -0.087 29.641 29.762 -0.057 0.000 1.445 335 H HN 0.226 nan 8.280 nan 0.000 0.494 336 Y N -0.347 119.918 120.300 -0.058 0.000 2.732 336 Y HA 0.670 5.219 4.550 -0.002 0.000 0.327 336 Y C -1.016 174.740 175.900 -0.240 0.000 1.162 336 Y CA -1.349 56.701 58.100 -0.084 0.000 1.238 336 Y CB 0.567 nan 38.460 nan 0.000 1.443 336 Y HN -0.047 nan 8.280 nan 0.000 0.584 337 Y N 0.790 121.055 120.300 -0.058 0.000 2.446 337 Y HA 0.510 5.058 4.550 -0.002 0.000 0.345 337 Y C -0.042 175.809 175.900 -0.082 0.000 0.984 337 Y CA -1.343 56.741 58.100 -0.026 0.000 1.058 337 Y CB 2.339 40.810 38.460 0.017 0.000 1.220 337 Y HN 0.673 nan 8.280 nan 0.000 0.455 338 K N 0.854 121.341 120.400 0.145 0.000 2.316 338 K HA 0.841 5.160 4.320 -0.002 0.000 0.251 338 K C -1.957 174.706 176.600 0.105 0.000 0.934 338 K CA -0.872 55.447 56.287 0.053 0.000 0.802 338 K CB 2.022 34.555 32.500 0.054 0.000 1.171 338 K HN 0.386 nan 8.250 nan 0.000 0.426 339 V N 2.665 122.575 119.914 -0.006 0.000 2.357 339 V HA 0.149 4.268 4.120 -0.002 0.000 0.284 339 V C -0.933 175.221 176.094 0.101 0.000 1.018 339 V CA -0.609 61.703 62.300 0.019 0.000 0.841 339 V CB 1.230 33.002 31.823 -0.084 0.000 0.991 339 V HN 0.876 nan 8.190 nan 0.000 0.437 340 D N 3.452 123.936 120.400 0.141 0.000 2.456 340 D HA 0.227 4.866 4.640 -0.002 0.000 0.219 340 D C 0.447 176.837 176.300 0.150 0.000 1.126 340 D CA -0.251 53.846 54.000 0.161 0.000 0.890 340 D CB 0.709 41.590 40.800 0.136 0.000 1.025 340 D HN 0.512 nan 8.370 nan 0.000 0.511 341 Y N 1.313 121.725 120.300 0.187 0.000 2.639 341 Y HA -0.129 4.420 4.550 -0.002 0.000 0.297 341 Y C 2.503 178.519 175.900 0.193 0.000 1.151 341 Y CA 0.830 59.035 58.100 0.176 0.000 1.335 341 Y CB 0.097 38.593 38.460 0.058 0.000 0.994 341 Y HN 0.409 nan 8.280 nan 0.000 0.548 342 S N -0.188 115.683 115.700 0.285 0.000 2.515 342 S HA -0.064 4.405 4.470 -0.002 0.000 0.231 342 S C 1.549 176.300 174.600 0.251 0.000 0.987 342 S CA 0.386 58.729 58.200 0.239 0.000 0.936 342 S CB -0.100 63.199 63.200 0.165 0.000 0.766 342 S HN 0.442 nan 8.310 nan 0.000 0.528 343 R N -0.875 119.778 120.500 0.255 0.000 2.432 343 R HA 0.324 4.662 4.340 -0.002 0.000 0.260 343 R C 1.041 177.485 176.300 0.240 0.000 0.935 343 R CA -0.180 56.066 56.100 0.244 0.000 1.080 343 R CB -0.271 30.172 30.300 0.239 0.000 1.155 343 R HN 0.419 nan 8.270 nan 0.000 0.531 344 F N 1.502 121.504 119.950 0.086 0.000 2.069 344 F HA -0.246 4.280 4.527 -0.001 0.000 0.298 344 F C 2.028 177.787 175.800 -0.068 0.000 1.113 344 F CA 1.817 59.788 58.000 -0.049 0.000 1.214 344 F CB 0.101 39.053 39.000 -0.080 0.000 0.978 344 F HN 0.134 nan 8.300 nan 0.000 0.474 345 H N -0.230 119.031 119.070 0.319 0.000 2.548 345 H HA 0.158 4.712 4.556 -0.002 0.000 0.265 345 H C 0.354 175.835 175.328 0.256 0.000 0.969 345 H CA 0.214 56.420 56.048 0.264 0.000 1.155 345 H CB -0.142 29.831 29.762 0.351 0.000 1.394 345 H HN 0.215 nan 8.280 nan 0.000 0.570 346 K N 1.639 122.233 120.400 0.325 0.000 2.237 346 K HA 0.172 4.490 4.320 -0.002 0.000 0.270 346 K C 0.615 177.376 176.600 0.268 0.000 1.015 346 K CA -0.001 56.452 56.287 0.277 0.000 0.949 346 K CB 1.137 33.783 32.500 0.243 0.000 0.976 346 K HN 0.172 nan 8.250 nan 0.000 0.472 347 T N -1.136 113.548 114.554 0.218 0.000 2.812 347 T HA 0.571 4.920 4.350 -0.002 0.000 0.294 347 T C -1.404 173.399 174.700 0.172 0.000 1.159 347 T CA -0.932 61.231 62.100 0.105 0.000 1.008 347 T CB 0.862 69.733 68.868 0.003 0.000 1.289 347 T HN 0.559 nan 8.240 nan 0.000 0.514 348 Y N -1.461 118.862 120.300 0.038 0.000 2.553 348 Y HA 0.772 5.321 4.550 -0.003 0.000 0.347 348 Y C -0.513 175.249 175.900 -0.231 0.000 1.019 348 Y CA -1.336 56.740 58.100 -0.041 0.000 1.032 348 Y CB 0.896 39.346 38.460 -0.017 0.000 1.284 348 Y HN 0.768 nan 8.280 nan 0.000 0.466 349 E N 1.266 121.393 120.200 -0.120 0.000 2.390 349 E HA 0.423 4.771 4.350 -0.002 0.000 0.261 349 E C -0.982 175.570 176.600 -0.081 0.000 1.076 349 E CA -0.537 55.637 56.400 -0.376 0.000 0.905 349 E CB 1.699 31.235 29.700 -0.274 0.000 0.984 349 E HN 0.539 nan 8.360 nan 0.000 0.427 350 V N 3.959 123.795 119.914 -0.130 0.000 2.405 350 V HA 0.102 4.221 4.120 -0.002 0.000 0.253 350 V C -2.044 174.052 176.094 0.003 0.000 0.963 350 V CA -1.057 61.233 62.300 -0.017 0.000 1.003 350 V CB 0.800 32.602 31.823 -0.036 0.000 1.251 350 V HN 0.534 nan 8.190 nan 0.000 0.520 351 P HA -0.181 nan 4.420 nan 0.000 0.222 351 P C 1.388 178.715 177.300 0.046 0.000 1.139 351 P CA 1.336 64.456 63.100 0.033 0.000 0.790 351 P CB 0.113 31.827 31.700 0.024 0.000 0.757 352 N N -1.598 117.125 118.700 0.039 0.000 2.412 352 N HA -0.040 4.699 4.740 -0.002 0.000 0.184 352 N C -0.306 175.237 175.510 0.055 0.000 1.101 352 N CA 0.257 53.331 53.050 0.040 0.000 0.881 352 N CB -0.438 38.066 38.487 0.028 0.000 0.969 352 N HN -0.094 nan 8.380 nan 0.000 0.459 353 T N 2.623 117.219 114.554 0.071 0.000 2.853 353 T HA 0.140 4.489 4.350 -0.002 0.000 0.298 353 T C -2.418 172.398 174.700 0.194 0.000 0.978 353 T CA -0.698 61.463 62.100 0.101 0.000 1.152 353 T CB 0.934 69.860 68.868 0.096 0.000 0.914 353 T HN 0.145 nan 8.240 nan 0.000 0.539 354 P HA 0.134 nan 4.420 nan 0.000 0.264 354 P C 0.411 177.939 177.300 0.380 0.000 1.193 354 P CA -0.047 63.180 63.100 0.211 0.000 0.763 354 P CB 0.433 32.230 31.700 0.162 0.000 0.810 355 L N 1.894 123.232 121.223 0.192 0.000 2.558 355 L HA 0.051 4.390 4.340 -0.002 0.000 0.225 355 L C 1.350 178.167 176.870 -0.088 0.000 1.128 355 L CA 0.104 54.947 54.840 0.004 0.000 0.868 355 L CB -0.473 41.532 42.059 -0.089 0.000 1.006 355 L HN 0.492 nan 8.230 nan 0.000 0.454 356 C N -1.527 117.807 119.300 0.056 0.000 2.644 356 C HA 0.628 5.087 4.460 -0.002 0.000 0.330 356 C C 1.361 176.429 174.990 0.130 0.000 1.606 356 C CA -0.939 58.094 59.018 0.024 0.000 2.115 356 C CB 0.697 28.452 27.740 0.025 0.000 1.990 356 C HN 0.372 nan 8.230 nan 0.000 0.581 357 S N 0.063 115.807 115.700 0.073 0.000 2.707 357 S HA 0.595 5.063 4.470 -0.002 0.000 0.276 357 S C 0.859 175.491 174.600 0.053 0.000 1.179 357 S CA 0.004 58.272 58.200 0.113 0.000 0.992 357 S CB 1.087 64.290 63.200 0.005 0.000 1.030 357 S HN 1.656 nan 8.310 nan 0.000 0.554 358 A N 0.689 123.528 122.820 0.031 0.000 2.015 358 A HA -0.022 4.297 4.320 -0.002 0.000 0.219 358 A C 2.229 179.689 177.584 -0.207 0.000 1.163 358 A CA 1.429 53.474 52.037 0.012 0.000 0.646 358 A CB -0.837 18.269 19.000 0.175 0.000 0.806 358 A HN 0.949 nan 8.150 nan 0.000 0.448 359 R N -0.076 120.059 120.500 -0.608 0.000 2.081 359 R HA -0.160 4.179 4.340 -0.002 0.000 0.235 359 R C 1.260 177.414 176.300 -0.243 0.000 1.131 359 R CA 1.930 57.570 56.100 -0.768 0.000 0.960 359 R CB -0.328 29.520 30.300 -0.754 0.000 0.856 359 R HN 0.397 nan 8.270 nan 0.000 0.436 360 D N 0.773 121.084 120.400 -0.149 0.000 2.097 360 D HA -0.151 4.488 4.640 -0.002 0.000 0.197 360 D C 1.991 178.280 176.300 -0.020 0.000 0.984 360 D CA 1.257 55.221 54.000 -0.060 0.000 0.826 360 D CB -0.290 40.488 40.800 -0.037 0.000 0.973 360 D HN 0.259 nan 8.370 nan 0.000 0.460 361 L N 0.490 121.712 121.223 -0.002 0.000 2.187 361 L HA -0.155 4.184 4.340 -0.002 0.000 0.213 361 L C 2.320 179.212 176.870 0.037 0.000 1.100 361 L CA 1.070 55.926 54.840 0.027 0.000 0.765 361 L CB -0.336 41.751 42.059 0.046 0.000 0.904 361 L HN -0.001 nan 8.230 nan 0.000 0.437 362 A N -0.476 122.372 122.820 0.046 0.000 1.975 362 A HA -0.094 4.225 4.320 -0.002 0.000 0.215 362 A C 2.121 179.739 177.584 0.057 0.000 1.170 362 A CA 0.818 52.905 52.037 0.083 0.000 0.656 362 A CB -0.149 18.962 19.000 0.185 0.000 0.821 362 A HN 0.405 nan 8.150 nan 0.000 0.449 363 E N -0.415 119.805 120.200 0.033 0.000 2.371 363 E HA -0.022 4.326 4.350 -0.002 0.000 0.194 363 E C 0.991 177.601 176.600 0.018 0.000 1.012 363 E CA 0.248 56.662 56.400 0.024 0.000 0.860 363 E CB 0.023 29.729 29.700 0.009 0.000 0.811 363 E HN 0.443 nan 8.360 nan 0.000 0.502 364 K N 1.775 122.184 120.400 0.016 0.000 3.322 364 K HA 0.039 4.358 4.320 -0.002 0.000 0.291 364 K C -0.606 176.004 176.600 0.017 0.000 1.131 364 K CA 0.281 56.577 56.287 0.014 0.000 1.185 364 K CB -0.110 32.398 32.500 0.014 0.000 1.338 364 K HN -0.096 nan 8.250 nan 0.000 0.380 365 K N 0.000 120.411 120.400 0.018 0.000 2.780 365 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 365 K CA 0.000 56.297 56.287 0.017 0.000 0.838 365 K CB 0.000 32.513 32.500 0.021 0.000 1.064 365 K HN 0.000 nan 8.250 nan 0.000 0.543