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_D DATA FIRST_RESID 45 DATA SEQUENCE SRFVKKDGHC NVQFINVGEX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXKXXXTLV 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 KYIL 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 0.000 174.789 174.600 0.316 0.000 1.055 45 S CA 0.000 58.299 58.200 0.166 0.000 1.107 45 S CB 0.000 63.270 63.200 0.116 0.000 0.593 46 R N 0.336 121.001 120.500 0.275 0.000 2.459 46 R HA 0.496 4.836 4.340 -0.000 0.000 0.281 46 R C 0.555 177.063 176.300 0.346 0.000 1.050 46 R CA -0.464 55.801 56.100 0.274 0.000 1.055 46 R CB 0.204 30.604 30.300 0.166 0.000 1.045 46 R HN 0.202 nan 8.270 nan 0.000 0.495 47 F N 1.726 121.719 119.950 0.072 0.000 2.335 47 F HA 0.185 4.712 4.527 -0.000 0.000 0.296 47 F C -0.045 175.792 175.800 0.061 0.000 1.091 47 F CA 0.217 58.180 58.000 -0.061 0.000 1.399 47 F CB 0.816 39.637 39.000 -0.299 0.000 1.067 47 F HN 0.191 nan 8.300 nan 0.000 0.520 48 V N 1.695 121.670 119.914 0.102 0.000 2.588 48 V HA 0.278 4.398 4.120 -0.000 0.000 0.304 48 V C -0.300 175.836 176.094 0.069 0.000 1.042 48 V CA -1.279 61.059 62.300 0.062 0.000 0.877 48 V CB 1.838 33.741 31.823 0.133 0.000 0.996 48 V HN -0.097 nan 8.190 nan 0.000 0.425 49 K N 2.619 123.057 120.400 0.063 0.000 2.098 49 K HA 0.432 4.752 4.320 -0.000 0.000 0.244 49 K C 0.621 177.249 176.600 0.047 0.000 1.014 49 K CA -0.884 55.444 56.287 0.069 0.000 0.917 49 K CB 0.821 33.377 32.500 0.094 0.000 1.072 49 K HN 0.380 nan 8.250 nan 0.000 0.477 50 K N 1.343 121.768 120.400 0.042 0.000 2.360 50 K HA -0.135 4.184 4.320 -0.000 0.000 0.201 50 K C 0.903 177.512 176.600 0.014 0.000 1.046 50 K CA 1.353 57.653 56.287 0.022 0.000 0.945 50 K CB -0.226 32.287 32.500 0.022 0.000 0.750 50 K HN 0.647 nan 8.250 nan 0.000 0.464 51 D N -1.018 119.406 120.400 0.040 0.000 2.339 51 D HA 0.057 4.697 4.640 -0.000 0.000 0.217 51 D C 1.169 177.437 176.300 -0.054 0.000 1.050 51 D CA 0.726 54.749 54.000 0.037 0.000 0.856 51 D CB 0.178 41.062 40.800 0.141 0.000 0.922 51 D HN 0.205 nan 8.370 nan 0.000 0.518 52 G N -0.387 108.376 108.800 -0.062 0.000 2.194 52 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.236 52 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.236 52 G C 0.025 174.823 174.900 -0.169 0.000 0.987 52 G CA -0.140 44.867 45.100 -0.155 0.000 0.635 52 G HN 0.513 nan 8.290 nan 0.000 0.520 53 H N 0.098 119.188 119.070 0.034 0.000 2.582 53 H HA 0.451 5.006 4.556 -0.000 0.000 0.345 53 H C 0.375 175.730 175.328 0.044 0.000 1.104 53 H CA 0.414 56.508 56.048 0.076 0.000 1.390 53 H CB 1.054 30.852 29.762 0.060 0.000 1.461 53 H HN 0.260 nan 8.280 nan 0.000 0.551 54 C N 2.687 122.085 119.300 0.163 0.000 2.388 54 C HA 0.045 4.505 4.460 -0.000 0.000 0.362 54 C C 1.482 176.391 174.990 -0.136 0.000 1.266 54 C CA -0.742 58.216 59.018 -0.100 0.000 2.028 54 C CB -0.528 27.075 27.740 -0.228 0.000 2.440 54 C HN 0.731 nan 8.230 nan 0.000 0.547 55 N N 1.420 119.987 118.700 -0.220 0.000 3.243 55 N HA 0.279 5.018 4.740 -0.000 0.000 0.310 55 N C -0.716 174.755 175.510 -0.065 0.000 1.313 55 N CA 0.199 53.217 53.050 -0.055 0.000 1.204 55 N CB 0.120 38.654 38.487 0.080 0.000 1.483 55 N HN 0.561 nan 8.380 nan 0.000 0.553 56 V N 0.612 120.450 119.914 -0.127 0.000 2.588 56 V HA 0.388 4.507 4.120 -0.000 0.000 0.304 56 V C -0.964 175.121 176.094 -0.015 0.000 1.042 56 V CA -0.740 61.507 62.300 -0.089 0.000 0.877 56 V CB 1.897 33.565 31.823 -0.258 0.000 0.996 56 V HN 0.295 nan 8.190 nan 0.000 0.425 57 Q N 4.571 124.353 119.800 -0.030 0.000 2.282 57 Q HA 0.552 4.892 4.340 -0.000 0.000 0.260 57 Q C -1.924 174.069 176.000 -0.012 0.000 0.964 57 Q CA -0.573 55.279 55.803 0.082 0.000 0.880 57 Q CB 1.705 30.486 28.738 0.072 0.000 1.286 57 Q HN 0.681 nan 8.270 nan 0.000 0.445 58 F N 4.145 124.155 119.950 0.100 0.000 2.469 58 F HA 0.515 5.042 4.527 -0.000 0.000 0.332 58 F C 0.192 176.070 175.800 0.130 0.000 1.103 58 F CA -0.880 57.212 58.000 0.153 0.000 0.979 58 F CB 1.237 40.350 39.000 0.188 0.000 1.137 58 F HN 0.444 nan 8.300 nan 0.000 0.463 59 I N -1.166 119.586 120.570 0.304 0.000 2.828 59 I HA 0.551 4.721 4.170 -0.000 0.000 0.302 59 I C -0.322 175.931 176.117 0.226 0.000 1.101 59 I CA -1.128 60.296 61.300 0.207 0.000 1.031 59 I CB 2.138 40.217 38.000 0.132 0.000 1.231 59 I HN 0.786 nan 8.210 nan 0.000 0.427 60 N N 1.501 120.296 118.700 0.158 0.000 2.740 60 N HA -0.180 4.560 4.740 -0.000 0.000 0.248 60 N C 0.607 176.213 175.510 0.161 0.000 1.062 60 N CA 0.648 53.785 53.050 0.145 0.000 0.704 60 N CB -0.813 37.767 38.487 0.156 0.000 0.968 60 N HN 0.609 nan 8.380 nan 0.000 0.547 61 V N -0.161 119.818 119.914 0.110 0.000 3.305 61 V HA 0.106 4.226 4.120 -0.000 0.000 0.269 61 V C 1.380 177.430 176.094 -0.073 0.000 1.157 61 V CA 1.938 64.222 62.300 -0.027 0.000 1.157 61 V CB -0.762 31.007 31.823 -0.090 0.000 0.772 61 V HN 0.785 nan 8.190 nan 0.000 0.498 62 G N 1.015 109.813 108.800 -0.004 0.000 2.693 62 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.226 62 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.226 62 G C -0.249 174.634 174.900 -0.029 0.000 1.354 62 G CA 0.067 45.163 45.100 -0.008 0.000 0.873 62 G HN 0.853 nan 8.290 nan 0.000 0.562 193 L N 0.686 121.840 121.223 -0.116 0.000 2.421 193 L HA 0.892 5.232 4.340 -0.000 0.000 0.263 193 L C -0.201 176.580 176.870 -0.147 0.000 1.122 193 L CA -0.975 53.775 54.840 -0.149 0.000 0.804 193 L CB 1.371 43.352 42.059 -0.130 0.000 1.150 193 L HN 0.650 nan 8.230 nan 0.000 0.457 194 V N 1.215 120.997 119.914 -0.221 0.000 3.167 194 V HA 0.483 4.602 4.120 -0.000 0.000 0.293 194 V C -1.695 174.360 176.094 -0.064 0.000 1.379 194 V CA -0.465 61.778 62.300 -0.094 0.000 1.019 194 V CB 2.397 34.154 31.823 -0.110 0.000 1.115 194 V HN 0.479 nan 8.190 nan 0.000 0.442 195 F N 2.919 123.077 119.950 0.347 0.000 2.522 195 F HA 0.646 5.173 4.527 -0.000 0.000 0.324 195 F C 0.840 177.004 175.800 0.606 0.000 1.077 195 F CA -0.284 57.989 58.000 0.455 0.000 0.944 195 F CB 2.245 41.412 39.000 0.278 0.000 1.175 195 F HN 0.648 nan 8.300 nan 0.000 0.468 196 S N 1.130 117.190 115.700 0.599 0.000 2.558 196 S HA -0.089 4.380 4.470 -0.000 0.000 0.287 196 S C 1.142 176.188 174.600 0.744 0.000 1.321 196 S CA -0.328 58.106 58.200 0.390 0.000 1.048 196 S CB 0.313 63.489 63.200 -0.041 0.000 0.844 196 S HN 0.846 nan 8.310 nan 0.000 0.512 197 H N 2.584 122.113 119.070 0.765 0.000 2.353 197 H HA -0.004 4.552 4.556 -0.000 0.000 0.300 197 H C 0.257 175.862 175.328 0.462 0.000 1.090 197 H CA 1.385 57.671 56.048 0.397 0.000 1.327 197 H CB 0.053 29.877 29.762 0.104 0.000 1.383 197 H HN 0.610 nan 8.280 nan 0.000 0.508 198 N N -0.416 118.603 118.700 0.532 0.000 2.471 198 N HA 0.452 5.192 4.740 -0.000 0.000 0.288 198 N C -0.865 174.746 175.510 0.168 0.000 1.220 198 N CA -0.171 53.090 53.050 0.351 0.000 0.893 198 N CB 2.234 40.863 38.487 0.238 0.000 1.256 198 N HN 0.210 nan 8.380 nan 0.000 0.534 199 A N 0.068 122.781 122.820 -0.179 0.000 2.350 199 A HA 0.778 5.097 4.320 -0.000 0.000 0.318 199 A C -0.257 177.236 177.584 -0.152 0.000 1.132 199 A CA -0.583 51.270 52.037 -0.306 0.000 0.811 199 A CB 1.004 19.546 19.000 -0.762 0.000 1.313 199 A HN 0.440 nan 8.150 nan 0.000 0.454 200 V N -1.753 118.085 119.914 -0.126 0.000 3.160 200 V HA 0.848 4.968 4.120 -0.000 0.000 0.310 200 V C -0.867 175.122 176.094 -0.175 0.000 1.181 200 V CA -0.807 61.365 62.300 -0.214 0.000 1.047 200 V CB 1.803 33.387 31.823 -0.399 0.000 1.068 200 V HN 0.760 nan 8.190 nan 0.000 0.441 201 I N 1.757 122.162 120.570 -0.275 0.000 2.529 201 I HA 0.814 4.984 4.170 -0.000 0.000 0.284 201 I C -0.086 175.713 176.117 -0.531 0.000 1.088 201 I CA -0.300 60.747 61.300 -0.422 0.000 1.062 201 I CB 1.502 39.115 38.000 -0.646 0.000 1.218 201 I HN 1.164 nan 8.210 nan 0.000 0.442 202 A N 6.799 129.393 122.820 -0.375 0.000 2.564 202 A HA 0.844 5.164 4.320 -0.000 0.000 0.288 202 A C -0.950 176.501 177.584 -0.222 0.000 1.164 202 A CA -0.722 51.134 52.037 -0.302 0.000 0.712 202 A CB 1.924 20.786 19.000 -0.230 0.000 1.303 202 A HN 0.482 nan 8.150 nan 0.000 0.418 203 M N 1.114 120.623 119.600 -0.153 0.000 2.162 203 M HA 0.367 4.847 4.480 -0.000 0.000 0.356 203 M C 0.041 176.291 176.300 -0.083 0.000 1.303 203 M CA 0.369 55.609 55.300 -0.100 0.000 1.116 203 M CB 0.323 32.889 32.600 -0.057 0.000 1.632 203 M HN 0.706 nan 8.290 nan 0.000 0.469 204 R N 3.177 123.632 120.500 -0.076 0.000 2.502 204 R HA 0.230 4.570 4.340 -0.000 0.000 0.298 204 R C -0.913 175.358 176.300 -0.048 0.000 1.018 204 R CA -0.171 55.891 56.100 -0.063 0.000 0.899 204 R CB 0.889 31.144 30.300 -0.075 0.000 1.181 204 R HN 0.774 nan 8.270 nan 0.000 0.444 205 D N 3.691 124.069 120.400 -0.036 0.000 2.723 205 D HA -0.183 4.457 4.640 -0.000 0.000 0.236 205 D C 0.554 176.840 176.300 -0.022 0.000 1.138 205 D CA 1.804 55.788 54.000 -0.028 0.000 0.676 205 D CB -1.064 39.718 40.800 -0.030 0.000 1.069 205 D HN 1.115 nan 8.370 nan 0.000 0.430 206 G N -0.385 108.403 108.800 -0.020 0.000 2.153 206 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.252 206 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.252 206 G C 0.126 175.021 174.900 -0.008 0.000 0.994 206 G CA 0.906 46.000 45.100 -0.010 0.000 0.698 206 G HN 0.531 nan 8.290 nan 0.000 0.521 207 K N -0.947 119.439 120.400 -0.023 0.000 2.464 207 K HA 0.631 4.950 4.320 -0.000 0.000 0.253 207 K C -0.690 175.877 176.600 -0.055 0.000 0.933 207 K CA -1.212 55.060 56.287 -0.025 0.000 0.801 207 K CB 2.381 34.864 32.500 -0.028 0.000 1.271 207 K HN 0.080 nan 8.250 nan 0.000 0.430 208 L N 2.140 123.330 121.223 -0.055 0.000 2.367 208 L HA 0.281 4.621 4.340 -0.000 0.000 0.275 208 L C -1.125 175.664 176.870 -0.135 0.000 1.129 208 L CA 0.315 55.090 54.840 -0.109 0.000 0.839 208 L CB 0.387 42.394 42.059 -0.087 0.000 1.133 208 L HN 0.712 nan 8.230 nan 0.000 0.453 209 C N 4.600 123.797 119.300 -0.173 0.000 2.898 209 C HA 0.571 5.030 4.460 -0.000 0.000 0.304 209 C C -0.559 174.360 174.990 -0.119 0.000 1.237 209 C CA -1.164 57.764 59.018 -0.149 0.000 1.529 209 C CB 1.525 29.187 27.740 -0.129 0.000 2.021 209 C HN 0.787 nan 8.230 nan 0.000 0.474 210 L N 3.175 124.401 121.223 0.005 0.000 2.282 210 L HA 0.807 5.147 4.340 -0.000 0.000 0.288 210 L C -0.570 176.394 176.870 0.156 0.000 1.033 210 L CA 0.171 55.088 54.840 0.128 0.000 0.807 210 L CB 0.419 42.682 42.059 0.341 0.000 1.209 210 L HN 0.758 nan 8.230 nan 0.000 0.423 211 M N 4.747 124.427 119.600 0.132 0.000 2.619 211 M HA 0.627 5.107 4.480 -0.000 0.000 0.297 211 M C -1.626 174.887 176.300 0.355 0.000 1.229 211 M CA -0.398 54.950 55.300 0.080 0.000 0.860 211 M CB 2.276 34.887 32.600 0.018 0.000 1.741 211 M HN 0.746 nan 8.290 nan 0.000 0.462 212 W N -0.563 120.800 121.300 0.105 0.000 3.137 212 W HA 0.785 5.445 4.660 -0.000 0.000 0.324 212 W C -1.806 174.678 176.519 -0.058 0.000 1.253 212 W CA -0.926 56.459 57.345 0.068 0.000 1.183 212 W CB 1.046 30.519 29.460 0.022 0.000 1.424 212 W HN 0.498 nan 8.180 nan 0.000 0.566 213 R N 1.485 121.952 120.500 -0.054 0.000 2.532 213 R HA 0.757 5.097 4.340 -0.000 0.000 0.295 213 R C -1.542 174.848 176.300 0.150 0.000 0.968 213 R CA -0.972 54.959 56.100 -0.282 0.000 0.916 213 R CB 2.161 31.884 30.300 -0.961 0.000 1.124 213 R HN 0.574 nan 8.270 nan 0.000 0.463 214 V N 2.524 122.508 119.914 0.116 0.000 2.709 214 V HA 0.879 4.999 4.120 -0.000 0.000 0.308 214 V C -0.791 175.386 176.094 0.140 0.000 1.062 214 V CA -0.204 62.142 62.300 0.076 0.000 0.901 214 V CB 1.931 33.731 31.823 -0.038 0.000 1.003 214 V HN 0.913 nan 8.190 nan 0.000 0.425 215 G N 3.317 112.164 108.800 0.078 0.000 2.695 215 G HA2 0.451 4.411 3.960 -0.000 0.000 0.290 215 G HA3 0.451 4.411 3.960 -0.000 0.000 0.290 215 G C -1.608 173.256 174.900 -0.060 0.000 1.410 215 G CA -0.797 44.348 45.100 0.075 0.000 0.844 215 G HN 0.852 nan 8.290 nan 0.000 0.478 216 N N 0.910 119.615 118.700 0.008 0.000 2.569 216 N HA 0.244 4.984 4.740 -0.000 0.000 0.254 216 N C 0.679 176.094 175.510 -0.158 0.000 1.004 216 N CA -0.567 52.429 53.050 -0.089 0.000 0.904 216 N CB 1.047 39.491 38.487 -0.072 0.000 1.165 216 N HN 0.283 nan 8.380 nan 0.000 0.513 217 L N 1.572 122.603 121.223 -0.320 0.000 2.610 217 L HA 0.096 4.436 4.340 -0.000 0.000 0.232 217 L C 1.697 178.327 176.870 -0.402 0.000 1.149 217 L CA 0.458 55.003 54.840 -0.491 0.000 0.872 217 L CB -0.290 41.449 42.059 -0.534 0.000 0.992 217 L HN 0.507 nan 8.230 nan 0.000 0.447 218 R N 0.059 120.376 120.500 -0.305 0.000 2.697 218 R HA 0.066 4.406 4.340 -0.000 0.000 0.262 218 R C 1.070 177.166 176.300 -0.341 0.000 1.255 218 R CA 0.129 56.072 56.100 -0.263 0.000 1.136 218 R CB 0.596 30.789 30.300 -0.178 0.000 1.169 218 R HN -0.088 nan 8.270 nan 0.000 0.594 219 K N -0.646 119.598 120.400 -0.261 0.000 2.329 219 K HA 0.091 4.411 4.320 -0.000 0.000 0.198 219 K C 0.200 176.668 176.600 -0.221 0.000 1.085 219 K CA 0.294 56.420 56.287 -0.269 0.000 0.961 219 K CB 0.490 32.884 32.500 -0.177 0.000 0.971 219 K HN 0.585 nan 8.250 nan 0.000 0.502 220 S N 0.535 116.149 115.700 -0.143 0.000 2.592 220 S HA 0.157 4.627 4.470 -0.000 0.000 0.271 220 S C -0.147 174.387 174.600 -0.110 0.000 1.326 220 S CA -0.675 57.481 58.200 -0.074 0.000 1.024 220 S CB 0.524 63.721 63.200 -0.005 0.000 0.921 220 S HN 0.118 nan 8.310 nan 0.000 0.527 221 H N -0.090 118.992 119.070 0.020 0.000 2.607 221 H HA 0.450 5.006 4.556 -0.000 0.000 0.367 221 H C -0.336 175.019 175.328 0.045 0.000 1.181 221 H CA -0.320 55.755 56.048 0.045 0.000 1.402 221 H CB 0.314 30.142 29.762 0.111 0.000 1.474 221 H HN 0.419 nan 8.280 nan 0.000 0.596 222 L N 2.529 123.858 121.223 0.176 0.000 2.272 222 L HA 0.272 4.611 4.340 -0.000 0.000 0.289 222 L C -1.034 175.936 176.870 0.167 0.000 1.032 222 L CA -0.331 54.583 54.840 0.123 0.000 0.810 222 L CB 0.921 43.027 42.059 0.078 0.000 1.205 222 L HN 0.383 nan 8.230 nan 0.000 0.422 223 V N 4.892 124.886 119.914 0.133 0.000 2.439 223 V HA 0.288 4.408 4.120 -0.000 0.000 0.282 223 V C 0.379 176.546 176.094 0.121 0.000 1.039 223 V CA -0.646 61.727 62.300 0.122 0.000 0.913 223 V CB 0.965 32.839 31.823 0.086 0.000 0.983 223 V HN 0.881 nan 8.190 nan 0.000 0.460 224 E N 1.176 121.449 120.200 0.122 0.000 2.389 224 E HA -0.230 4.119 4.350 -0.000 0.000 0.243 224 E C 0.422 177.148 176.600 0.210 0.000 1.154 224 E CA 0.439 56.915 56.400 0.127 0.000 0.723 224 E CB -0.854 28.902 29.700 0.094 0.000 1.261 224 E HN 0.946 nan 8.360 nan 0.000 0.390 225 A N 2.027 124.970 122.820 0.204 0.000 2.388 225 A HA 0.449 4.769 4.320 -0.000 0.000 0.257 225 A C 0.242 178.000 177.584 0.291 0.000 1.095 225 A CA 0.182 52.345 52.037 0.211 0.000 0.791 225 A CB 0.327 19.414 19.000 0.145 0.000 1.029 225 A HN 0.446 nan 8.150 nan 0.000 0.489 226 H N -0.882 118.258 119.070 0.117 0.000 3.042 226 H HA 0.621 5.177 4.556 -0.000 0.000 0.346 226 H C -1.422 174.004 175.328 0.163 0.000 1.294 226 H CA -0.459 55.669 56.048 0.133 0.000 1.141 226 H CB 0.570 30.412 29.762 0.134 0.000 1.872 226 H HN 0.892 nan 8.280 nan 0.000 0.541 227 V N 0.079 120.112 119.914 0.199 0.000 2.815 227 V HA 0.836 4.955 4.120 -0.000 0.000 0.314 227 V C -0.091 176.149 176.094 0.244 0.000 1.064 227 V CA -1.000 61.419 62.300 0.198 0.000 0.952 227 V CB 2.206 34.197 31.823 0.281 0.000 1.020 227 V HN 0.873 nan 8.190 nan 0.000 0.439 228 R N 0.995 121.629 120.500 0.223 0.000 2.817 228 R HA 0.941 5.281 4.340 -0.000 0.000 0.268 228 R C -1.131 175.275 176.300 0.175 0.000 1.027 228 R CA -0.447 55.764 56.100 0.184 0.000 0.928 228 R CB 2.466 32.830 30.300 0.106 0.000 1.228 228 R HN 1.216 nan 8.270 nan 0.000 0.469 229 A N 1.180 124.061 122.820 0.100 0.000 2.589 229 A HA 0.524 4.844 4.320 -0.000 0.000 0.296 229 A C -1.748 175.792 177.584 -0.073 0.000 1.062 229 A CA -0.670 51.359 52.037 -0.013 0.000 0.686 229 A CB 2.248 21.271 19.000 0.039 0.000 1.282 229 A HN 0.563 nan 8.150 nan 0.000 0.404 230 Q N 0.203 119.924 119.800 -0.131 0.000 2.345 230 Q HA 0.486 4.826 4.340 -0.000 0.000 0.275 230 Q C -1.670 174.247 176.000 -0.138 0.000 1.063 230 Q CA -0.947 54.783 55.803 -0.122 0.000 0.819 230 Q CB 2.827 31.506 28.738 -0.098 0.000 1.356 230 Q HN 0.709 nan 8.270 nan 0.000 0.418 231 L N 3.216 124.354 121.223 -0.143 0.000 2.260 231 L HA 0.391 4.731 4.340 -0.000 0.000 0.289 231 L C -1.478 175.335 176.870 -0.096 0.000 1.057 231 L CA 0.050 54.797 54.840 -0.155 0.000 0.811 231 L CB 0.405 42.318 42.059 -0.243 0.000 1.184 231 L HN 0.500 nan 8.230 nan 0.000 0.429 232 L N 6.069 127.266 121.223 -0.043 0.000 2.275 232 L HA 0.583 4.922 4.340 -0.000 0.000 0.288 232 L C -0.184 176.700 176.870 0.024 0.000 1.046 232 L CA -0.577 54.250 54.840 -0.023 0.000 0.805 232 L CB 1.092 43.137 42.059 -0.023 0.000 1.193 232 L HN 0.691 nan 8.230 nan 0.000 0.426 233 K N 1.818 122.219 120.400 0.002 0.000 2.589 233 K HA 0.293 4.613 4.320 -0.000 0.000 0.265 233 K C -0.781 175.814 176.600 -0.009 0.000 0.935 233 K CA -0.510 55.797 56.287 0.034 0.000 0.850 233 K CB 1.872 34.416 32.500 0.073 0.000 1.372 233 K HN 0.641 nan 8.250 nan 0.000 0.420 234 S N 2.886 118.589 115.700 0.005 0.000 2.584 234 S HA 0.639 5.108 4.470 -0.000 0.000 0.273 234 S C -0.246 174.354 174.600 -0.000 0.000 1.311 234 S CA -0.546 57.624 58.200 -0.049 0.000 1.034 234 S CB 0.863 64.082 63.200 0.031 0.000 0.939 234 S HN 0.789 nan 8.310 nan 0.000 0.513 235 R N 0.054 120.524 120.500 -0.050 0.000 2.733 235 R HA 0.661 5.000 4.340 -0.000 0.000 0.272 235 R C -2.087 174.241 176.300 0.047 0.000 1.029 235 R CA -1.063 55.053 56.100 0.026 0.000 0.888 235 R CB 0.494 30.795 30.300 0.003 0.000 1.251 235 R HN 0.508 nan 8.270 nan 0.000 0.464 236 I N 1.167 121.785 120.570 0.080 0.000 2.378 236 I HA 0.296 4.465 4.170 -0.000 0.000 0.291 236 I C 0.161 176.304 176.117 0.044 0.000 0.992 236 I CA -0.395 60.959 61.300 0.090 0.000 1.154 236 I CB 2.065 40.128 38.000 0.105 0.000 1.315 236 I HN 0.598 nan 8.210 nan 0.000 0.448 237 T N 2.740 117.313 114.554 0.031 0.000 2.748 237 T HA 0.023 4.373 4.350 -0.000 0.000 0.304 237 T C 1.454 176.167 174.700 0.021 0.000 1.041 237 T CA 0.169 62.278 62.100 0.016 0.000 1.033 237 T CB 0.681 69.554 68.868 0.008 0.000 0.995 237 T HN 0.818 nan 8.240 nan 0.000 0.536 238 S N 0.001 115.710 115.700 0.014 0.000 2.500 238 S HA -0.082 4.388 4.470 -0.000 0.000 0.239 238 S C 1.169 175.778 174.600 0.015 0.000 0.989 238 S CA 0.801 59.010 58.200 0.015 0.000 0.951 238 S CB -0.316 62.891 63.200 0.010 0.000 0.759 238 S HN 0.652 nan 8.310 nan 0.000 0.523 239 E N 0.782 120.991 120.200 0.016 0.000 2.465 239 E HA 0.386 4.735 4.350 -0.000 0.000 0.191 239 E C 1.249 177.863 176.600 0.022 0.000 1.053 239 E CA 0.454 56.863 56.400 0.016 0.000 0.869 239 E CB -0.005 29.702 29.700 0.012 0.000 0.977 239 E HN 0.603 nan 8.360 nan 0.000 0.483 240 G N 0.920 109.737 108.800 0.029 0.000 2.159 240 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.256 240 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.256 240 G C 0.057 174.992 174.900 0.058 0.000 0.977 240 G CA 0.100 45.224 45.100 0.039 0.000 0.652 240 G HN 0.325 nan 8.290 nan 0.000 0.531 241 E N -0.034 120.199 120.200 0.054 0.000 2.290 241 E HA 0.419 4.769 4.350 -0.000 0.000 0.277 241 E C -0.507 176.156 176.600 0.105 0.000 1.035 241 E CA -0.859 55.581 56.400 0.067 0.000 0.873 241 E CB 0.390 30.109 29.700 0.031 0.000 1.029 241 E HN 0.304 nan 8.360 nan 0.000 0.419 242 Y N 5.324 125.624 120.300 -0.000 0.000 2.313 242 Y HA 0.360 4.910 4.550 -0.000 0.000 0.332 242 Y C -0.718 175.181 175.900 -0.001 0.000 1.071 242 Y CA -0.575 57.525 58.100 0.000 0.000 1.169 242 Y CB 0.533 38.993 38.460 0.000 0.000 1.192 242 Y HN 0.378 nan 8.280 nan 0.000 0.487 243 I N 9.843 130.013 120.570 -0.666 0.000 2.411 243 I HA 0.255 4.425 4.170 -0.000 0.000 0.284 243 I C -1.864 173.742 176.117 -0.851 0.000 1.012 243 I CA -2.153 58.806 61.300 -0.568 0.000 1.119 243 I CB 1.866 39.706 38.000 -0.266 0.000 1.261 243 I HN 0.542 nan 8.210 nan 0.000 0.448 244 P HA -0.139 nan 4.420 nan 0.000 0.217 244 P C 0.179 177.345 177.300 -0.223 0.000 1.158 244 P CA 1.485 64.328 63.100 -0.429 0.000 0.887 244 P CB 0.279 31.891 31.700 -0.147 0.000 0.792 245 L N -1.674 119.443 121.223 -0.178 0.000 2.490 245 L HA 0.244 4.584 4.340 -0.000 0.000 0.261 245 L C -0.636 176.175 176.870 -0.098 0.000 1.232 245 L CA -0.733 54.044 54.840 -0.104 0.000 0.892 245 L CB 1.119 43.141 42.059 -0.062 0.000 1.085 245 L HN -0.169 nan 8.230 nan 0.000 0.491 246 D N 1.816 122.153 120.400 -0.106 0.000 2.424 246 D HA 0.091 4.731 4.640 -0.000 0.000 0.244 246 D C -0.206 176.051 176.300 -0.071 0.000 1.134 246 D CA 0.685 54.632 54.000 -0.088 0.000 0.881 246 D CB 0.913 41.663 40.800 -0.085 0.000 1.191 246 D HN 0.335 nan 8.370 nan 0.000 0.445 247 Q N 2.424 122.183 119.800 -0.069 0.000 2.340 247 Q HA 0.486 4.826 4.340 -0.000 0.000 0.259 247 Q C -0.683 175.274 176.000 -0.072 0.000 0.964 247 Q CA -0.480 55.281 55.803 -0.069 0.000 0.900 247 Q CB 1.490 30.189 28.738 -0.065 0.000 1.228 247 Q HN 0.478 nan 8.270 nan 0.000 0.449 248 I N 1.883 122.404 120.570 -0.081 0.000 2.362 248 I HA 0.174 4.343 4.170 -0.000 0.000 0.289 248 I C -0.239 175.822 176.117 -0.094 0.000 0.994 248 I CA -0.778 60.472 61.300 -0.083 0.000 1.158 248 I CB 1.601 39.546 38.000 -0.091 0.000 1.315 248 I HN 0.512 nan 8.210 nan 0.000 0.451 249 D N 6.517 126.868 120.400 -0.082 0.000 2.414 249 D HA 0.255 4.895 4.640 -0.000 0.000 0.242 249 D C -0.597 175.646 176.300 -0.095 0.000 1.129 249 D CA 0.358 54.309 54.000 -0.082 0.000 0.885 249 D CB 0.812 41.567 40.800 -0.075 0.000 1.198 249 D HN 0.334 nan 8.370 nan 0.000 0.437 250 I N 3.760 124.262 120.570 -0.113 0.000 2.382 250 I HA 0.127 4.297 4.170 -0.000 0.000 0.285 250 I C 0.182 176.248 176.117 -0.086 0.000 1.007 250 I CA -0.861 60.301 61.300 -0.229 0.000 1.142 250 I CB 1.156 38.958 38.000 -0.330 0.000 1.289 250 I HN 0.437 nan 8.210 nan 0.000 0.453 251 N N 6.316 125.033 118.700 0.028 0.000 2.414 251 N HA -0.013 4.727 4.740 -0.000 0.000 0.268 251 N C 0.371 176.045 175.510 0.273 0.000 1.286 251 N CA 0.276 53.438 53.050 0.187 0.000 0.896 251 N CB 1.146 39.764 38.487 0.218 0.000 1.093 251 N HN 0.481 nan 8.380 nan 0.000 0.480 252 V N 0.985 121.028 119.914 0.216 0.000 3.085 252 V HA 0.491 4.611 4.120 -0.000 0.000 0.345 252 V C 1.236 177.416 176.094 0.143 0.000 1.397 252 V CA 0.107 62.515 62.300 0.181 0.000 1.165 252 V CB 0.039 31.977 31.823 0.192 0.000 1.153 252 V HN 0.714 nan 8.190 nan 0.000 0.495 253 G N 0.247 109.142 108.800 0.159 0.000 2.192 253 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.193 253 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.193 253 G C 0.378 175.363 174.900 0.141 0.000 0.999 253 G CA 0.192 45.363 45.100 0.119 0.000 0.659 253 G HN 0.467 nan 8.290 nan 0.000 0.503 254 F N 2.181 122.167 119.950 0.061 0.000 2.115 254 F HA -0.112 4.414 4.527 -0.000 0.000 0.300 254 F C 2.105 177.922 175.800 0.029 0.000 1.092 254 F CA 2.589 60.618 58.000 0.049 0.000 1.245 254 F CB 0.066 39.098 39.000 0.053 0.000 0.995 254 F HN 0.222 nan 8.300 nan 0.000 0.481 255 D N -0.626 119.833 120.400 0.099 0.000 2.263 255 D HA -0.130 4.510 4.640 -0.000 0.000 0.208 255 D C 2.022 178.260 176.300 -0.104 0.000 0.971 255 D CA 1.630 55.623 54.000 -0.011 0.000 0.867 255 D CB -0.246 40.599 40.800 0.076 0.000 0.929 255 D HN 0.456 nan 8.370 nan 0.000 0.492 256 S N -1.833 113.814 115.700 -0.087 0.000 2.730 256 S HA 0.412 4.882 4.470 -0.000 0.000 0.244 256 S C 1.494 176.031 174.600 -0.105 0.000 1.022 256 S CA 0.324 58.474 58.200 -0.083 0.000 1.014 256 S CB 1.060 64.237 63.200 -0.039 0.000 0.963 256 S HN 0.217 nan 8.310 nan 0.000 0.540 257 G N 2.908 111.611 108.800 -0.163 0.000 2.184 257 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.264 257 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.264 257 G C 0.560 175.430 174.900 -0.049 0.000 0.975 257 G CA 0.383 45.395 45.100 -0.147 0.000 0.642 257 G HN 1.156 nan 8.290 nan 0.000 0.536 258 I N -1.065 119.495 120.570 -0.017 0.000 3.680 258 I HA 0.209 4.379 4.170 -0.000 0.000 0.306 258 I C 1.568 177.718 176.117 0.056 0.000 1.260 258 I CA 0.805 62.115 61.300 0.016 0.000 1.201 258 I CB -0.183 37.821 38.000 0.007 0.000 1.009 258 I HN 0.144 nan 8.210 nan 0.000 0.467 259 D N 1.331 121.785 120.400 0.090 0.000 2.347 259 D HA -0.066 4.574 4.640 -0.000 0.000 0.213 259 D C 0.665 177.077 176.300 0.186 0.000 0.985 259 D CA 0.061 54.159 54.000 0.165 0.000 0.879 259 D CB -0.032 40.924 40.800 0.261 0.000 0.919 259 D HN 0.456 nan 8.370 nan 0.000 0.526 260 R N 1.081 121.662 120.500 0.134 0.000 2.265 260 R HA 0.530 4.870 4.340 -0.000 0.000 0.314 260 R C 0.347 176.725 176.300 0.130 0.000 1.053 260 R CA -0.376 55.812 56.100 0.146 0.000 0.931 260 R CB 1.502 31.850 30.300 0.080 0.000 1.024 260 R HN 0.237 nan 8.270 nan 0.000 0.457 261 I N -1.155 119.509 120.570 0.157 0.000 2.957 261 I HA 0.544 4.714 4.170 -0.000 0.000 0.310 261 I C -1.060 175.195 176.117 0.230 0.000 1.063 261 I CA -1.088 60.303 61.300 0.151 0.000 1.033 261 I CB 1.939 40.001 38.000 0.103 0.000 1.230 261 I HN 0.377 nan 8.210 nan 0.000 0.447 262 F N 5.674 125.657 119.950 0.054 0.000 2.311 262 F HA 0.510 5.037 4.527 -0.000 0.000 0.371 262 F C -1.191 174.664 175.800 0.092 0.000 1.083 262 F CA -1.318 56.728 58.000 0.076 0.000 1.113 262 F CB 0.865 39.904 39.000 0.064 0.000 1.349 262 F HN 0.424 nan 8.300 nan 0.000 0.470 263 L N 7.579 128.722 121.223 -0.133 0.000 2.261 263 L HA 0.346 4.686 4.340 -0.000 0.000 0.289 263 L C -0.426 176.288 176.870 -0.260 0.000 1.059 263 L CA -0.106 54.638 54.840 -0.160 0.000 0.816 263 L CB 0.929 42.965 42.059 -0.040 0.000 1.191 263 L HN 0.640 nan 8.230 nan 0.000 0.431 264 V N 1.916 121.691 119.914 -0.232 0.000 3.449 264 V HA 0.147 4.267 4.120 -0.000 0.000 0.208 264 V C 0.608 176.771 176.094 0.114 0.000 1.269 264 V CA 0.481 62.735 62.300 -0.077 0.000 1.301 264 V CB 0.940 32.752 31.823 -0.018 0.000 1.306 264 V HN 0.764 nan 8.190 nan 0.000 0.531 265 S N 0.848 116.570 115.700 0.037 0.000 2.608 265 S HA 0.596 5.066 4.470 -0.000 0.000 0.291 265 S C -2.904 171.664 174.600 -0.054 0.000 1.146 265 S CA -1.495 56.689 58.200 -0.027 0.000 1.043 265 S CB 1.092 64.197 63.200 -0.158 0.000 1.037 265 S HN 0.187 nan 8.310 nan 0.000 0.520 266 P HA 0.054 nan 4.420 nan 0.000 0.261 266 P C -0.867 176.394 177.300 -0.066 0.000 1.158 266 P CA 0.454 63.573 63.100 0.031 0.000 0.758 266 P CB 0.101 31.862 31.700 0.102 0.000 0.763 267 I N 2.912 123.449 120.570 -0.055 0.000 2.441 267 I HA 0.186 4.356 4.170 -0.000 0.000 0.295 267 I C 0.482 176.507 176.117 -0.153 0.000 0.994 267 I CA -0.232 61.005 61.300 -0.106 0.000 1.144 267 I CB 1.658 39.610 38.000 -0.080 0.000 1.314 267 I HN 0.145 nan 8.210 nan 0.000 0.445 268 T N 7.050 121.495 114.554 -0.181 0.000 2.762 268 T HA 0.489 4.839 4.350 -0.000 0.000 0.303 268 T C 0.388 174.929 174.700 -0.264 0.000 0.977 268 T CA -0.251 61.715 62.100 -0.223 0.000 0.961 268 T CB 0.038 68.824 68.868 -0.136 0.000 0.944 268 T HN 0.208 nan 8.240 nan 0.000 0.481 269 I N 3.579 123.885 120.570 -0.440 0.000 2.496 269 I HA 0.201 4.370 4.170 -0.000 0.000 0.285 269 I C 0.051 175.760 176.117 -0.679 0.000 1.080 269 I CA -0.221 60.710 61.300 -0.615 0.000 1.404 269 I CB 0.767 38.163 38.000 -1.005 0.000 1.403 269 I HN 0.245 nan 8.210 nan 0.000 0.539 270 V N 6.171 125.835 119.914 -0.416 0.000 2.448 270 V HA 0.262 4.382 4.120 -0.000 0.000 0.295 270 V C -0.193 175.818 176.094 -0.140 0.000 1.025 270 V CA -0.648 61.492 62.300 -0.267 0.000 0.859 270 V CB 1.439 33.170 31.823 -0.154 0.000 0.988 270 V HN 0.674 nan 8.190 nan 0.000 0.431 271 H N 4.586 123.564 119.070 -0.154 0.000 2.595 271 H HA 0.361 4.917 4.556 -0.000 0.000 0.313 271 H C -0.313 175.014 175.328 -0.001 0.000 1.023 271 H CA -0.507 55.533 56.048 -0.014 0.000 1.218 271 H CB 1.171 31.013 29.762 0.133 0.000 1.403 271 H HN 0.828 nan 8.280 nan 0.000 0.477 272 E N 6.451 126.440 120.200 -0.351 0.000 2.265 272 E HA 0.072 4.422 4.350 -0.000 0.000 0.272 272 E C -0.159 176.102 176.600 -0.566 0.000 1.067 272 E CA -0.476 55.724 56.400 -0.334 0.000 0.900 272 E CB 0.430 30.038 29.700 -0.154 0.000 1.017 272 E HN 0.629 nan 8.360 nan 0.000 0.431 273 I N 6.201 126.528 120.570 -0.404 0.000 2.268 273 I HA 0.023 4.193 4.170 -0.000 0.000 0.298 273 I C 0.166 176.293 176.117 0.017 0.000 1.185 273 I CA -0.424 60.741 61.300 -0.225 0.000 1.548 273 I CB -0.676 37.292 38.000 -0.055 0.000 1.492 273 I HN 0.518 nan 8.210 nan 0.000 0.711 274 D N 3.499 123.879 120.400 -0.033 0.000 2.549 274 D HA 0.059 4.699 4.640 -0.000 0.000 0.270 274 D C 1.094 177.176 176.300 -0.365 0.000 1.181 274 D CA -0.772 53.203 54.000 -0.041 0.000 1.070 274 D CB 0.426 41.179 40.800 -0.079 0.000 1.154 274 D HN 0.438 nan 8.370 nan 0.000 0.602 275 E N -0.912 118.838 120.200 -0.750 0.000 2.393 275 E HA -0.234 4.116 4.350 -0.000 0.000 0.201 275 E C 0.061 176.277 176.600 -0.641 0.000 1.025 275 E CA 1.049 56.664 56.400 -1.308 0.000 0.856 275 E CB -0.287 28.997 29.700 -0.694 0.000 0.771 275 E HN 0.364 nan 8.360 nan 0.000 0.526 276 D N 0.740 120.950 120.400 -0.317 0.000 2.407 276 D HA 0.031 4.671 4.640 -0.000 0.000 0.208 276 D C 0.154 176.434 176.300 -0.033 0.000 1.083 276 D CA 0.139 54.057 54.000 -0.136 0.000 0.844 276 D CB 0.636 41.394 40.800 -0.069 0.000 0.967 276 D HN 0.038 nan 8.370 nan 0.000 0.506 277 S N 1.984 117.689 115.700 0.010 0.000 2.548 277 S HA 0.144 4.614 4.470 -0.000 0.000 0.277 277 S C -1.591 173.084 174.600 0.126 0.000 1.315 277 S CA -1.149 57.147 58.200 0.159 0.000 1.050 277 S CB 1.431 64.794 63.200 0.271 0.000 0.918 277 S HN -0.089 nan 8.310 nan 0.000 0.497 278 P HA 0.035 nan 4.420 nan 0.000 0.239 278 P C 0.539 177.854 177.300 0.026 0.000 1.184 278 P CA 0.605 63.715 63.100 0.016 0.000 0.760 278 P CB -0.008 31.653 31.700 -0.065 0.000 0.884 279 L N -3.147 118.141 121.223 0.107 0.000 2.766 279 L HA 0.152 4.492 4.340 -0.000 0.000 0.242 279 L C 2.193 179.185 176.870 0.204 0.000 1.136 279 L CA -0.337 54.577 54.840 0.123 0.000 0.933 279 L CB -0.567 41.579 42.059 0.146 0.000 1.241 279 L HN -0.168 nan 8.230 nan 0.000 0.522 280 Y N 1.760 122.099 120.300 0.064 0.000 2.062 280 Y HA -0.343 4.207 4.550 -0.000 0.000 0.276 280 Y C 1.922 177.863 175.900 0.068 0.000 1.189 280 Y CA 1.866 59.999 58.100 0.055 0.000 1.130 280 Y CB -0.004 38.477 38.460 0.034 0.000 0.959 280 Y HN 0.145 nan 8.280 nan 0.000 0.499 281 D N 0.214 120.639 120.400 0.042 0.000 2.395 281 D HA 0.119 4.759 4.640 -0.000 0.000 0.226 281 D C -0.690 175.622 176.300 0.022 0.000 1.146 281 D CA 0.086 54.051 54.000 -0.058 0.000 0.830 281 D CB -0.457 40.337 40.800 -0.010 0.000 0.958 281 D HN 0.192 nan 8.370 nan 0.000 0.501 282 L N 1.409 122.688 121.223 0.093 0.000 2.264 282 L HA 0.219 4.558 4.340 -0.000 0.000 0.289 282 L C 1.000 177.978 176.870 0.181 0.000 1.044 282 L CA -0.457 54.471 54.840 0.146 0.000 0.807 282 L CB 1.483 43.679 42.059 0.229 0.000 1.192 282 L HN -0.068 nan 8.230 nan 0.000 0.425 283 S N 2.319 118.029 115.700 0.016 0.000 2.713 283 S HA 0.252 4.722 4.470 -0.000 0.000 0.277 283 S C 0.901 175.117 174.600 -0.641 0.000 1.168 283 S CA -0.721 57.364 58.200 -0.191 0.000 0.994 283 S CB 1.782 64.871 63.200 -0.185 0.000 1.054 283 S HN 0.698 nan 8.310 nan 0.000 0.555 284 K N 0.042 119.610 120.400 -1.386 0.000 2.097 284 K HA -0.184 4.136 4.320 -0.000 0.000 0.206 284 K C 2.246 178.479 176.600 -0.612 0.000 1.049 284 K CA 1.501 56.844 56.287 -1.574 0.000 0.933 284 K CB -0.360 31.034 32.500 -1.844 0.000 0.717 284 K HN 0.780 nan 8.250 nan 0.000 0.442 285 Q N 0.374 119.920 119.800 -0.423 0.000 2.119 285 Q HA -0.170 4.170 4.340 -0.000 0.000 0.201 285 Q C 1.059 176.967 176.000 -0.153 0.000 0.972 285 Q CA 1.839 57.504 55.803 -0.230 0.000 0.847 285 Q CB 0.072 28.708 28.738 -0.170 0.000 0.903 285 Q HN 0.376 nan 8.270 nan 0.000 0.433 286 D N 0.582 120.901 120.400 -0.135 0.000 2.218 286 D HA -0.141 4.498 4.640 -0.000 0.000 0.204 286 D C 1.867 178.163 176.300 -0.007 0.000 0.976 286 D CA 0.730 54.705 54.000 -0.043 0.000 0.853 286 D CB 0.016 40.819 40.800 0.004 0.000 0.939 286 D HN 0.330 nan 8.370 nan 0.000 0.481 287 I N 1.539 122.095 120.570 -0.023 0.000 2.193 287 I HA -0.163 4.007 4.170 -0.000 0.000 0.240 287 I C 1.626 177.705 176.117 -0.063 0.000 1.084 287 I CA 1.033 62.345 61.300 0.020 0.000 1.365 287 I CB -0.918 37.153 38.000 0.118 0.000 1.064 287 I HN -0.045 nan 8.210 nan 0.000 0.410 288 D N 1.127 121.480 120.400 -0.078 0.000 2.389 288 D HA -0.150 4.490 4.640 -0.000 0.000 0.221 288 D C 1.325 177.580 176.300 -0.075 0.000 0.974 288 D CA 0.838 54.793 54.000 -0.076 0.000 0.923 288 D CB 0.033 40.784 40.800 -0.081 0.000 0.892 288 D HN 0.468 nan 8.370 nan 0.000 0.518 289 N N -0.288 118.368 118.700 -0.074 0.000 2.297 289 N HA 0.079 4.819 4.740 -0.000 0.000 0.208 289 N C 0.695 176.165 175.510 -0.066 0.000 1.176 289 N CA -0.056 52.957 53.050 -0.061 0.000 0.882 289 N CB 0.482 38.942 38.487 -0.045 0.000 1.134 289 N HN -0.017 nan 8.380 nan 0.000 0.489 290 A N 0.949 123.723 122.820 -0.077 0.000 2.387 290 A HA 0.208 4.528 4.320 -0.000 0.000 0.251 290 A C -0.192 177.274 177.584 -0.196 0.000 1.113 290 A CA 0.519 52.507 52.037 -0.082 0.000 0.794 290 A CB 0.086 19.073 19.000 -0.021 0.000 1.069 290 A HN 0.112 nan 8.150 nan 0.000 0.506 291 D N -0.580 119.723 120.400 -0.161 0.000 2.328 291 D HA 0.504 5.144 4.640 -0.000 0.000 0.243 291 D C -1.311 174.956 176.300 -0.056 0.000 1.324 291 D CA -0.148 53.752 54.000 -0.167 0.000 0.966 291 D CB 0.217 40.984 40.800 -0.055 0.000 1.324 291 D HN 0.402 nan 8.370 nan 0.000 0.549 292 F N 0.186 120.139 119.950 0.005 0.000 2.711 292 F HA 0.704 5.231 4.527 -0.000 0.000 0.313 292 F C -1.128 174.664 175.800 -0.013 0.000 1.141 292 F CA -1.246 56.752 58.000 -0.004 0.000 0.941 292 F CB 1.163 40.164 39.000 0.002 0.000 1.349 292 F HN -0.019 nan 8.300 nan 0.000 0.464 293 E N 1.331 121.747 120.200 0.360 0.000 2.222 293 E HA 0.569 4.919 4.350 -0.000 0.000 0.267 293 E C -1.687 175.015 176.600 0.171 0.000 0.884 293 E CA -0.845 55.672 56.400 0.197 0.000 0.764 293 E CB 1.823 31.551 29.700 0.046 0.000 1.169 293 E HN 0.638 nan 8.360 nan 0.000 0.413 294 I N 4.771 125.412 120.570 0.119 0.000 2.328 294 I HA 0.237 4.407 4.170 -0.000 0.000 0.287 294 I C -0.332 175.699 176.117 -0.144 0.000 1.012 294 I CA -0.694 60.597 61.300 -0.015 0.000 1.195 294 I CB 1.203 39.204 38.000 0.002 0.000 1.350 294 I HN 0.344 nan 8.210 nan 0.000 0.464 295 V N 7.300 127.100 119.914 -0.190 0.000 2.465 295 V HA 0.351 4.471 4.120 -0.000 0.000 0.279 295 V C 0.239 176.130 176.094 -0.338 0.000 1.045 295 V CA -0.616 61.529 62.300 -0.259 0.000 0.938 295 V CB 1.846 33.561 31.823 -0.180 0.000 0.986 295 V HN 0.543 nan 8.190 nan 0.000 0.467 296 V N 4.360 123.980 119.914 -0.489 0.000 2.555 296 V HA 0.708 4.828 4.120 -0.000 0.000 0.302 296 V C -0.711 175.143 176.094 -0.401 0.000 1.038 296 V CA -0.634 61.356 62.300 -0.518 0.000 0.887 296 V CB 1.880 33.173 31.823 -0.883 0.000 0.991 296 V HN 0.564 nan 8.190 nan 0.000 0.434 297 I N 5.279 125.808 120.570 -0.069 0.000 2.646 297 I HA 0.658 4.828 4.170 -0.000 0.000 0.299 297 I C -0.735 175.538 176.117 0.261 0.000 1.036 297 I CA -0.829 60.518 61.300 0.077 0.000 1.074 297 I CB 1.847 39.857 38.000 0.016 0.000 1.258 297 I HN 0.751 nan 8.210 nan 0.000 0.430 298 L N 5.171 126.562 121.223 0.279 0.000 2.441 298 L HA 0.552 4.892 4.340 -0.000 0.000 0.270 298 L C -0.843 176.033 176.870 0.009 0.000 0.973 298 L CA 0.080 55.019 54.840 0.165 0.000 0.842 298 L CB 1.670 43.851 42.059 0.203 0.000 1.239 298 L HN 0.635 nan 8.230 nan 0.000 0.406 299 E N 2.988 123.085 120.200 -0.171 0.000 2.277 299 E HA 0.917 5.267 4.350 -0.000 0.000 0.266 299 E C -0.532 176.047 176.600 -0.036 0.000 0.901 299 E CA -0.740 55.578 56.400 -0.138 0.000 0.782 299 E CB 2.259 31.830 29.700 -0.215 0.000 1.228 299 E HN 0.902 nan 8.360 nan 0.000 0.424 300 G N 0.726 109.557 108.800 0.052 0.000 2.315 300 G HA2 0.320 4.280 3.960 -0.000 0.000 0.294 300 G HA3 0.320 4.280 3.960 -0.000 0.000 0.294 300 G C -1.616 173.331 174.900 0.077 0.000 1.300 300 G CA -0.976 44.184 45.100 0.100 0.000 0.843 300 G HN 0.296 nan 8.290 nan 0.000 0.527 301 M N 0.970 120.617 119.600 0.079 0.000 2.253 301 M HA 0.453 4.932 4.480 -0.000 0.000 0.314 301 M C -0.015 176.318 176.300 0.056 0.000 1.019 301 M CA -0.846 54.490 55.300 0.060 0.000 0.932 301 M CB 2.170 34.806 32.600 0.059 0.000 1.606 301 M HN 0.304 nan 8.290 nan 0.000 0.430 302 V N 2.250 122.187 119.914 0.039 0.000 2.740 302 V HA 0.007 4.127 4.120 -0.000 0.000 0.303 302 V C 0.518 176.637 176.094 0.041 0.000 1.054 302 V CA -0.149 62.170 62.300 0.032 0.000 1.106 302 V CB 0.765 32.594 31.823 0.010 0.000 0.957 302 V HN 0.811 nan 8.190 nan 0.000 0.486 303 E N 3.641 123.875 120.200 0.056 0.000 2.452 303 E HA 0.305 4.655 4.350 -0.000 0.000 0.261 303 E C 0.773 177.397 176.600 0.041 0.000 0.987 303 E CA 0.637 57.075 56.400 0.062 0.000 0.926 303 E CB 0.255 30.014 29.700 0.098 0.000 0.934 303 E HN 1.183 nan 8.360 nan 0.000 0.452 304 A N 2.497 125.338 122.820 0.035 0.000 3.009 304 A HA -0.164 4.156 4.320 -0.000 0.000 0.264 304 A C 0.102 177.698 177.584 0.020 0.000 1.408 304 A CA 1.172 53.225 52.037 0.026 0.000 0.789 304 A CB -2.591 16.424 19.000 0.026 0.000 1.040 304 A HN 0.787 nan 8.150 nan 0.000 0.576 305 T N -4.573 109.993 114.554 0.021 0.000 2.868 305 T HA 0.832 5.182 4.350 -0.000 0.000 0.306 305 T C -0.142 174.570 174.700 0.020 0.000 1.224 305 T CA 0.064 62.175 62.100 0.018 0.000 1.012 305 T CB 1.687 70.565 68.868 0.016 0.000 1.221 305 T HN 1.900 nan 8.240 nan 0.000 0.499 306 A N 1.501 124.332 122.820 0.018 0.000 3.106 306 A HA 0.678 4.998 4.320 -0.000 0.000 0.306 306 A C -0.149 177.447 177.584 0.021 0.000 1.192 306 A CA -0.504 51.545 52.037 0.019 0.000 0.994 306 A CB -0.737 18.272 19.000 0.016 0.000 1.107 306 A HN 0.753 nan 8.150 nan 0.000 0.585 307 M N 1.288 120.902 119.600 0.023 0.000 2.263 307 M HA 0.392 4.872 4.480 -0.000 0.000 0.295 307 M C -0.197 176.121 176.300 0.031 0.000 1.028 307 M CA -0.137 55.176 55.300 0.023 0.000 0.921 307 M CB 1.919 34.529 32.600 0.017 0.000 1.601 307 M HN 0.242 nan 8.290 nan 0.000 0.440 308 T N 1.154 115.730 114.554 0.036 0.000 2.728 308 T HA 0.576 4.926 4.350 -0.000 0.000 0.296 308 T C 0.027 174.750 174.700 0.039 0.000 0.940 308 T CA -0.647 61.481 62.100 0.047 0.000 1.013 308 T CB 0.112 69.015 68.868 0.059 0.000 0.912 308 T HN 0.658 nan 8.240 nan 0.000 0.484 309 T N 3.616 118.191 114.554 0.036 0.000 2.909 309 T HA 0.406 4.756 4.350 -0.000 0.000 0.286 309 T C -0.326 174.391 174.700 0.029 0.000 1.002 309 T CA -0.683 61.433 62.100 0.027 0.000 1.074 309 T CB 1.322 70.201 68.868 0.018 0.000 0.984 309 T HN 0.750 nan 8.240 nan 0.000 0.495 310 Q N 1.206 121.024 119.800 0.029 0.000 2.290 310 Q HA 0.477 4.817 4.340 -0.000 0.000 0.269 310 Q C -1.492 174.543 176.000 0.058 0.000 1.016 310 Q CA -0.602 55.223 55.803 0.035 0.000 0.754 310 Q CB 1.270 30.025 28.738 0.028 0.000 1.247 310 Q HN 0.789 nan 8.270 nan 0.000 0.451 311 C N 4.731 124.092 119.300 0.102 0.000 2.329 311 C HA 0.718 5.178 4.460 -0.000 0.000 0.329 311 C C -0.534 174.619 174.990 0.273 0.000 1.275 311 C CA -0.257 58.870 59.018 0.182 0.000 1.726 311 C CB 0.452 28.302 27.740 0.184 0.000 2.291 311 C HN 0.957 nan 8.230 nan 0.000 0.514 312 R N 3.098 123.705 120.500 0.179 0.000 2.888 312 R HA 0.839 5.179 4.340 -0.000 0.000 0.266 312 R C -0.868 175.347 176.300 -0.141 0.000 1.020 312 R CA -0.467 55.626 56.100 -0.013 0.000 0.963 312 R CB 2.135 32.400 30.300 -0.060 0.000 1.197 312 R HN 0.754 nan 8.270 nan 0.000 0.481 313 S N -0.405 115.031 115.700 -0.440 0.000 2.683 313 S HA 0.609 5.078 4.470 -0.000 0.000 0.269 313 S C -1.937 172.295 174.600 -0.613 0.000 1.165 313 S CA -0.402 57.485 58.200 -0.521 0.000 0.840 313 S CB 1.574 64.351 63.200 -0.705 0.000 1.169 313 S HN 0.697 nan 8.310 nan 0.000 0.490 314 S N 0.491 115.763 115.700 -0.713 0.000 2.567 314 S HA 0.746 5.216 4.470 -0.000 0.000 0.270 314 S C -2.476 171.657 174.600 -0.779 0.000 1.152 314 S CA -0.542 57.285 58.200 -0.622 0.000 0.835 314 S CB 1.037 64.040 63.200 -0.328 0.000 1.115 314 S HN 0.665 nan 8.310 nan 0.000 0.459 315 Y N 1.319 121.499 120.300 -0.200 0.000 2.338 315 Y HA 0.560 5.110 4.550 -0.000 0.000 0.333 315 Y C 0.042 175.893 175.900 -0.081 0.000 0.968 315 Y CA -0.848 57.168 58.100 -0.139 0.000 1.123 315 Y CB 1.438 39.822 38.460 -0.127 0.000 1.165 315 Y HN 0.658 nan 8.280 nan 0.000 0.452 316 L N 2.129 123.372 121.223 0.034 0.000 2.456 316 L HA 0.404 4.744 4.340 -0.000 0.000 0.257 316 L C 1.520 178.344 176.870 -0.077 0.000 1.162 316 L CA -0.319 54.499 54.840 -0.037 0.000 0.808 316 L CB 0.909 42.928 42.059 -0.067 0.000 1.136 316 L HN 0.902 nan 8.230 nan 0.000 0.466 317 A N 1.663 124.302 122.820 -0.301 0.000 1.927 317 A HA -0.219 4.101 4.320 -0.000 0.000 0.220 317 A C 1.648 179.135 177.584 -0.163 0.000 1.185 317 A CA 2.120 53.899 52.037 -0.430 0.000 0.639 317 A CB -0.829 17.701 19.000 -0.784 0.000 0.820 317 A HN 0.943 nan 8.150 nan 0.000 0.451 318 N N -0.290 118.337 118.700 -0.121 0.000 2.521 318 N HA -0.068 4.672 4.740 -0.000 0.000 0.188 318 N C 0.649 176.153 175.510 -0.010 0.000 1.146 318 N CA 0.942 53.958 53.050 -0.056 0.000 0.893 318 N CB -0.131 38.326 38.487 -0.050 0.000 0.975 318 N HN 0.678 nan 8.380 nan 0.000 0.451 319 E N 0.214 120.421 120.200 0.012 0.000 2.476 319 E HA 0.308 4.658 4.350 -0.000 0.000 0.196 319 E C -0.185 176.447 176.600 0.054 0.000 1.029 319 E CA -0.171 56.268 56.400 0.065 0.000 0.896 319 E CB 0.569 30.335 29.700 0.109 0.000 1.012 319 E HN 0.349 nan 8.360 nan 0.000 0.475 320 I N 2.215 122.797 120.570 0.019 0.000 2.321 320 I HA 0.188 4.358 4.170 -0.000 0.000 0.291 320 I C -0.419 175.678 176.117 -0.033 0.000 0.998 320 I CA -0.563 60.732 61.300 -0.008 0.000 1.227 320 I CB 1.119 39.159 38.000 0.068 0.000 1.368 320 I HN -0.112 nan 8.210 nan 0.000 0.466 321 L N 6.505 127.642 121.223 -0.143 0.000 2.282 321 L HA 0.243 4.583 4.340 -0.000 0.000 0.287 321 L C -0.236 176.538 176.870 -0.160 0.000 1.075 321 L CA -0.305 54.347 54.840 -0.313 0.000 0.839 321 L CB 0.415 42.018 42.059 -0.760 0.000 1.219 321 L HN 0.607 nan 8.230 nan 0.000 0.434 322 W N 4.859 126.071 121.300 -0.147 0.000 2.304 322 W HA 0.283 4.943 4.660 -0.000 0.000 0.313 322 W C 0.872 177.423 176.519 0.054 0.000 1.323 322 W CA 0.658 57.981 57.345 -0.036 0.000 1.223 322 W CB 1.296 30.749 29.460 -0.012 0.000 1.237 322 W HN 0.754 nan 8.180 nan 0.000 0.535 323 G N 3.642 112.455 108.800 0.022 0.000 2.171 323 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.238 323 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.238 323 G C -0.245 174.746 174.900 0.153 0.000 1.039 323 G CA -0.078 45.105 45.100 0.139 0.000 0.759 323 G HN 0.791 nan 8.290 nan 0.000 0.501 324 H N -1.020 117.926 119.070 -0.207 0.000 2.834 324 H HA 0.702 5.257 4.556 -0.000 0.000 0.369 324 H C 0.193 175.229 175.328 -0.487 0.000 1.174 324 H CA -0.917 54.944 56.048 -0.312 0.000 1.165 324 H CB 1.747 31.341 29.762 -0.280 0.000 1.820 324 H HN 0.245 nan 8.280 nan 0.000 0.558 325 R N 0.677 120.803 120.500 -0.623 0.000 2.808 325 R HA 0.294 4.634 4.340 -0.000 0.000 0.272 325 R C -1.288 174.585 176.300 -0.710 0.000 0.995 325 R CA -0.844 54.823 56.100 -0.720 0.000 0.917 325 R CB 1.960 31.736 30.300 -0.872 0.000 1.217 325 R HN 0.453 nan 8.270 nan 0.000 0.471 326 Y N 0.702 120.855 120.300 -0.245 0.000 2.307 326 Y HA 0.110 4.660 4.550 -0.000 0.000 0.324 326 Y C 0.809 176.727 175.900 0.030 0.000 1.238 326 Y CA -0.267 57.770 58.100 -0.105 0.000 1.280 326 Y CB 0.869 39.263 38.460 -0.110 0.000 1.248 326 Y HN 0.180 nan 8.280 nan 0.000 0.508 327 E N 3.641 124.023 120.200 0.303 0.000 2.289 327 E HA 0.178 4.528 4.350 -0.000 0.000 0.278 327 E C -2.392 174.314 176.600 0.178 0.000 1.032 327 E CA -1.835 54.748 56.400 0.305 0.000 0.854 327 E CB 0.742 30.605 29.700 0.272 0.000 1.046 327 E HN 0.330 nan 8.360 nan 0.000 0.409 328 P HA -0.085 nan 4.420 nan 0.000 0.266 328 P C 0.732 177.989 177.300 -0.071 0.000 1.195 328 P CA 0.228 63.282 63.100 -0.076 0.000 0.768 328 P CB 0.589 32.160 31.700 -0.214 0.000 0.838 329 V N 0.678 120.486 119.914 -0.177 0.000 3.612 329 V HA 0.257 4.377 4.120 -0.000 0.000 0.268 329 V C 0.430 176.416 176.094 -0.179 0.000 1.365 329 V CA 0.262 62.512 62.300 -0.083 0.000 1.044 329 V CB -0.290 31.453 31.823 -0.134 0.000 0.820 329 V HN 0.211 nan 8.190 nan 0.000 0.444 330 L N 1.582 122.561 121.223 -0.407 0.000 2.289 330 L HA 0.762 5.102 4.340 -0.000 0.000 0.285 330 L C -1.062 175.441 176.870 -0.612 0.000 1.049 330 L CA -0.330 54.302 54.840 -0.348 0.000 0.804 330 L CB 1.057 42.931 42.059 -0.309 0.000 1.195 330 L HN 0.172 nan 8.230 nan 0.000 0.428 331 F N 2.554 122.528 119.950 0.040 0.000 2.578 331 F HA 0.416 4.943 4.527 -0.000 0.000 0.311 331 F C -0.042 175.765 175.800 0.011 0.000 1.094 331 F CA -0.726 57.290 58.000 0.027 0.000 0.923 331 F CB 1.777 40.769 39.000 -0.014 0.000 1.230 331 F HN 0.441 nan 8.300 nan 0.000 0.450 332 E N 2.469 122.731 120.200 0.102 0.000 2.283 332 E HA 0.285 4.634 4.350 -0.000 0.000 0.278 332 E C -0.631 175.866 176.600 -0.172 0.000 1.027 332 E CA -0.329 55.927 56.400 -0.241 0.000 0.843 332 E CB 0.904 30.472 29.700 -0.221 0.000 1.062 332 E HN 0.500 nan 8.360 nan 0.000 0.401 333 E N 2.849 122.879 120.200 -0.283 0.000 2.568 333 E HA 0.125 4.475 4.350 -0.000 0.000 0.242 333 E C 0.502 176.984 176.600 -0.197 0.000 0.945 333 E CA -0.590 55.694 56.400 -0.194 0.000 0.918 333 E CB 0.558 30.138 29.700 -0.201 0.000 1.386 333 E HN 0.455 nan 8.360 nan 0.000 0.426 334 K N 0.343 120.638 120.400 -0.174 0.000 1.991 334 K HA -0.147 4.173 4.320 -0.000 0.000 0.212 334 K C 1.058 177.652 176.600 -0.009 0.000 1.049 334 K CA 1.776 58.024 56.287 -0.065 0.000 0.932 334 K CB -0.035 32.480 32.500 0.024 0.000 0.717 334 K HN 0.485 nan 8.250 nan 0.000 0.441 335 H N -3.784 115.252 119.070 -0.056 0.000 2.676 335 H HA 0.280 4.836 4.556 -0.000 0.000 0.238 335 H C -0.596 174.719 175.328 -0.023 0.000 1.276 335 H CA -0.134 55.894 56.048 -0.033 0.000 0.983 335 H CB -0.778 28.981 29.762 -0.004 0.000 2.000 335 H HN 0.264 nan 8.280 nan 0.000 0.584 336 Y N -0.722 119.475 120.300 -0.171 0.000 2.851 336 Y HA 0.515 5.064 4.550 -0.000 0.000 0.359 336 Y C -2.337 173.432 175.900 -0.217 0.000 1.231 336 Y CA -1.907 56.148 58.100 -0.074 0.000 1.106 336 Y CB 1.038 nan 38.460 nan 0.000 1.409 336 Y HN 0.142 nan 8.280 nan 0.000 0.454 337 Y N 1.861 122.193 120.300 0.052 0.000 2.429 337 Y HA 0.600 5.150 4.550 -0.000 0.000 0.342 337 Y C 0.086 175.996 175.900 0.018 0.000 1.004 337 Y CA -1.367 56.780 58.100 0.080 0.000 1.075 337 Y CB 2.354 40.947 38.460 0.221 0.000 1.214 337 Y HN 0.677 nan 8.280 nan 0.000 0.455 338 K N 0.739 121.229 120.400 0.149 0.000 2.270 338 K HA 0.819 5.139 4.320 -0.000 0.000 0.255 338 K C -1.831 174.793 176.600 0.040 0.000 0.936 338 K CA -0.880 55.447 56.287 0.067 0.000 0.809 338 K CB 1.928 34.471 32.500 0.070 0.000 1.131 338 K HN 0.380 nan 8.250 nan 0.000 0.427 339 V N 2.707 122.560 119.914 -0.103 0.000 2.313 339 V HA 0.093 4.213 4.120 -0.000 0.000 0.278 339 V C -0.864 175.207 176.094 -0.038 0.000 1.017 339 V CA -0.601 61.590 62.300 -0.182 0.000 0.823 339 V CB 0.938 32.452 31.823 -0.515 0.000 1.010 339 V HN 0.896 nan 8.190 nan 0.000 0.443 340 D N 3.341 123.768 120.400 0.046 0.000 2.468 340 D HA 0.186 4.826 4.640 -0.000 0.000 0.218 340 D C 0.686 177.051 176.300 0.109 0.000 1.155 340 D CA -0.118 53.955 54.000 0.122 0.000 0.924 340 D CB 0.368 41.270 40.800 0.169 0.000 1.029 340 D HN 0.516 nan 8.370 nan 0.000 0.515 341 Y N 1.416 121.803 120.300 0.144 0.000 2.483 341 Y HA -0.192 4.358 4.550 -0.000 0.000 0.291 341 Y C 2.573 178.578 175.900 0.174 0.000 1.143 341 Y CA 1.152 59.337 58.100 0.143 0.000 1.289 341 Y CB 0.044 38.547 38.460 0.072 0.000 0.983 341 Y HN 0.455 nan 8.280 nan 0.000 0.556 342 S N -0.078 115.792 115.700 0.284 0.000 2.500 342 S HA -0.143 4.327 4.470 -0.000 0.000 0.239 342 S C 1.581 176.330 174.600 0.248 0.000 0.989 342 S CA 0.788 59.132 58.200 0.240 0.000 0.951 342 S CB -0.210 63.092 63.200 0.171 0.000 0.759 342 S HN 0.469 nan 8.310 nan 0.000 0.523 343 R N -1.100 119.547 120.500 0.245 0.000 2.397 343 R HA 0.328 4.667 4.340 -0.000 0.000 0.241 343 R C 1.265 177.707 176.300 0.237 0.000 0.914 343 R CA -0.106 56.132 56.100 0.230 0.000 1.071 343 R CB -0.252 30.171 30.300 0.205 0.000 1.116 343 R HN 0.417 nan 8.270 nan 0.000 0.524 344 F N 1.882 121.878 119.950 0.077 0.000 2.043 344 F HA -0.321 4.206 4.527 -0.000 0.000 0.297 344 F C 2.024 177.802 175.800 -0.037 0.000 1.118 344 F CA 1.923 59.898 58.000 -0.042 0.000 1.202 344 F CB -0.074 38.890 39.000 -0.059 0.000 0.965 344 F HN 0.132 nan 8.300 nan 0.000 0.482 345 H N 0.069 119.292 119.070 0.254 0.000 2.555 345 H HA 0.095 4.651 4.556 -0.000 0.000 0.269 345 H C 0.493 175.952 175.328 0.218 0.000 0.988 345 H CA 0.391 56.548 56.048 0.180 0.000 1.178 345 H CB -0.358 29.586 29.762 0.304 0.000 1.373 345 H HN 0.249 nan 8.280 nan 0.000 0.588 346 K N 1.966 122.547 120.400 0.301 0.000 2.401 346 K HA 0.083 4.403 4.320 -0.000 0.000 0.278 346 K C 0.539 177.303 176.600 0.273 0.000 1.018 346 K CA 0.173 56.621 56.287 0.268 0.000 0.981 346 K CB 0.767 33.407 32.500 0.233 0.000 0.933 346 K HN 0.202 nan 8.250 nan 0.000 0.477 347 T N -0.032 114.652 114.554 0.217 0.000 2.896 347 T HA 0.550 4.900 4.350 -0.000 0.000 0.297 347 T C -1.236 173.537 174.700 0.120 0.000 1.108 347 T CA -0.944 61.214 62.100 0.097 0.000 1.004 347 T CB 0.914 69.801 68.868 0.032 0.000 1.159 347 T HN 0.535 nan 8.240 nan 0.000 0.499 348 Y N -0.924 119.334 120.300 -0.070 0.000 2.524 348 Y HA 0.776 5.326 4.550 -0.000 0.000 0.347 348 Y C -0.422 175.252 175.900 -0.377 0.000 1.005 348 Y CA -1.294 56.705 58.100 -0.168 0.000 1.025 348 Y CB 1.056 39.469 38.460 -0.077 0.000 1.275 348 Y HN 0.759 nan 8.280 nan 0.000 0.460 349 E N 1.620 121.623 120.200 -0.329 0.000 2.390 349 E HA 0.461 4.811 4.350 -0.000 0.000 0.261 349 E C -1.156 175.398 176.600 -0.077 0.000 1.076 349 E CA -0.659 55.487 56.400 -0.423 0.000 0.905 349 E CB 1.690 31.214 29.700 -0.294 0.000 0.984 349 E HN 0.515 nan 8.360 nan 0.000 0.427 350 V N 4.152 124.023 119.914 -0.071 0.000 2.443 350 V HA 0.108 4.228 4.120 -0.000 0.000 0.272 350 V C -2.041 174.075 176.094 0.036 0.000 1.002 350 V CA -1.140 61.169 62.300 0.014 0.000 0.840 350 V CB 1.272 33.089 31.823 -0.010 0.000 1.042 350 V HN 0.557 nan 8.190 nan 0.000 0.446 351 P HA -0.103 nan 4.420 nan 0.000 0.223 351 P C 1.411 178.747 177.300 0.060 0.000 1.144 351 P CA 0.955 64.089 63.100 0.056 0.000 0.783 351 P CB 0.197 31.922 31.700 0.041 0.000 0.771 352 N N -0.954 117.776 118.700 0.050 0.000 2.512 352 N HA -0.058 4.682 4.740 -0.000 0.000 0.183 352 N C -0.234 175.311 175.510 0.058 0.000 1.073 352 N CA 0.490 53.568 53.050 0.046 0.000 0.911 352 N CB -0.688 37.819 38.487 0.035 0.000 0.964 352 N HN -0.047 nan 8.380 nan 0.000 0.447 353 T N 2.476 117.075 114.554 0.074 0.000 2.888 353 T HA 0.183 4.533 4.350 -0.000 0.000 0.301 353 T C -2.338 172.470 174.700 0.180 0.000 1.001 353 T CA -0.819 61.340 62.100 0.099 0.000 1.147 353 T CB 1.033 69.958 68.868 0.096 0.000 0.931 353 T HN 0.157 nan 8.240 nan 0.000 0.541 354 P HA 0.213 nan 4.420 nan 0.000 0.272 354 P C 0.377 177.903 177.300 0.375 0.000 1.223 354 P CA -0.335 62.887 63.100 0.205 0.000 0.784 354 P CB 0.529 32.321 31.700 0.154 0.000 0.923 355 L N 0.257 121.595 121.223 0.193 0.000 2.585 355 L HA 0.131 4.471 4.340 -0.000 0.000 0.226 355 L C 1.052 177.886 176.870 -0.061 0.000 1.113 355 L CA -0.030 54.815 54.840 0.007 0.000 0.876 355 L CB -0.457 41.539 42.059 -0.106 0.000 1.072 355 L HN 0.456 nan 8.230 nan 0.000 0.468 356 C N -1.007 118.345 119.300 0.086 0.000 2.396 356 C HA 0.642 5.102 4.460 -0.000 0.000 0.359 356 C C 1.353 176.447 174.990 0.173 0.000 1.307 356 C CA -1.123 57.927 59.018 0.054 0.000 2.392 356 C CB 0.848 28.610 27.740 0.036 0.000 2.245 356 C HN 0.393 nan 8.230 nan 0.000 0.615 357 S N 0.570 116.322 115.700 0.086 0.000 2.652 357 S HA 0.545 5.015 4.470 -0.000 0.000 0.270 357 S C 1.049 175.650 174.600 0.000 0.000 1.243 357 S CA 0.013 58.277 58.200 0.107 0.000 0.999 357 S CB 0.995 64.195 63.200 -0.000 0.000 0.973 357 S HN 1.714 nan 8.310 nan 0.000 0.544 358 A N 1.379 124.173 122.820 -0.043 0.000 1.948 358 A HA -0.179 4.140 4.320 -0.000 0.000 0.220 358 A C 2.271 179.668 177.584 -0.312 0.000 1.177 358 A CA 1.976 53.954 52.037 -0.098 0.000 0.636 358 A CB -1.017 17.999 19.000 0.026 0.000 0.815 358 A HN 0.985 nan 8.150 nan 0.000 0.449 359 R N -0.298 119.751 120.500 -0.751 0.000 2.073 359 R HA -0.179 4.161 4.340 -0.000 0.000 0.234 359 R C 1.508 177.666 176.300 -0.237 0.000 1.134 359 R CA 1.976 57.626 56.100 -0.749 0.000 0.952 359 R CB -0.452 29.389 30.300 -0.766 0.000 0.850 359 R HN 0.441 nan 8.270 nan 0.000 0.433 360 D N 0.788 121.092 120.400 -0.160 0.000 2.123 360 D HA -0.182 4.457 4.640 -0.000 0.000 0.196 360 D C 1.988 178.281 176.300 -0.012 0.000 0.992 360 D CA 1.280 55.245 54.000 -0.058 0.000 0.833 360 D CB -0.201 40.579 40.800 -0.034 0.000 0.954 360 D HN 0.324 nan 8.370 nan 0.000 0.455 361 L N 0.406 121.627 121.223 -0.004 0.000 2.275 361 L HA -0.089 4.251 4.340 -0.000 0.000 0.215 361 L C 2.390 179.301 176.870 0.069 0.000 1.119 361 L CA 0.695 55.557 54.840 0.037 0.000 0.790 361 L CB -0.256 41.829 42.059 0.044 0.000 0.919 361 L HN -0.014 nan 8.230 nan 0.000 0.443 362 A N -0.112 122.751 122.820 0.072 0.000 1.898 362 A HA -0.141 4.179 4.320 -0.000 0.000 0.214 362 A C 2.144 179.840 177.584 0.186 0.000 1.183 362 A CA 1.012 53.144 52.037 0.160 0.000 0.622 362 A CB -0.198 18.900 19.000 0.162 0.000 0.824 362 A HN 0.377 nan 8.150 nan 0.000 0.444 363 E N -0.281 119.975 120.200 0.093 0.000 2.072 363 E HA -0.157 4.193 4.350 -0.000 0.000 0.191 363 E C 1.902 178.565 176.600 0.105 0.000 0.985 363 E CA 1.139 57.594 56.400 0.093 0.000 0.801 363 E CB -0.124 29.597 29.700 0.035 0.000 0.750 363 E HN 0.570 nan 8.360 nan 0.000 0.452 364 K N 0.928 121.373 120.400 0.074 0.000 2.442 364 K HA -0.156 4.164 4.320 -0.000 0.000 0.199 364 K C 1.488 178.128 176.600 0.067 0.000 1.044 364 K CA 1.015 57.338 56.287 0.059 0.000 0.941 364 K CB 0.219 32.745 32.500 0.043 0.000 0.759 364 K HN -0.036 nan 8.250 nan 0.000 0.472 365 K N -1.564 118.898 120.400 0.102 0.000 2.306 365 K HA 0.020 4.340 4.320 -0.000 0.000 0.200 365 K C 1.423 178.057 176.600 0.057 0.000 1.083 365 K CA 0.201 56.530 56.287 0.070 0.000 0.959 365 K CB 0.080 32.620 32.500 0.067 0.000 0.994 365 K HN 0.024 nan 8.250 nan 0.000 0.492 366 Y N 2.205 122.518 120.300 0.022 0.000 2.574 366 Y HA -0.105 4.445 4.550 -0.000 0.000 0.294 366 Y C 1.939 177.850 175.900 0.017 0.000 1.142 366 Y CA 0.807 58.920 58.100 0.021 0.000 1.314 366 Y CB -0.462 38.015 38.460 0.028 0.000 0.991 366 Y HN 0.124 nan 8.280 nan 0.000 0.555 367 I N -2.961 117.687 120.570 0.130 0.000 2.493 367 I HA -0.109 4.061 4.170 -0.000 0.000 0.254 367 I C 0.678 176.817 176.117 0.037 0.000 1.160 367 I CA 0.405 61.752 61.300 0.078 0.000 1.445 367 I CB -0.389 37.646 38.000 0.058 0.000 1.086 367 I HN -0.144 nan 8.210 nan 0.000 0.433 368 L N 0.000 121.229 121.223 0.010 0.000 2.949 368 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 368 L CA 0.000 54.831 54.840 -0.015 0.000 0.813 368 L CB 0.000 42.042 42.059 -0.029 0.000 0.961 368 L HN 0.000 nan 8.230 nan 0.000 0.502