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 2w31_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLTMQEIKAH YRFTDEDAEL LGSLFPLAET NKERLADQFY DYLLGIPETA DATA SEQUENCE EFLKEDLVLQ KLKQTHQDWF VSLFAGSYDN RYIHNLQKIG HAHVRVGLNA DATA SEQUENCE HYVNVAMNVV RQFTLSIIQD NFPDPEERRQ RREAVEKILD INLDIMSASY DATA SEQUENCE RE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.346 176.300 0.076 0.000 1.140 1 M CA 0.000 55.391 55.300 0.152 0.000 0.988 1 M CB 0.000 32.689 32.600 0.148 0.000 1.302 2 L N 2.613 123.874 121.223 0.063 0.000 2.270 2 L HA 0.178 4.519 4.340 0.002 0.000 0.210 2 L C 1.172 178.076 176.870 0.055 0.000 1.104 2 L CA 1.371 56.250 54.840 0.065 0.000 0.804 2 L CB 0.227 42.327 42.059 0.069 0.000 0.937 2 L HN 0.661 nan 8.230 nan 0.000 0.450 3 T N -3.687 110.886 114.554 0.032 0.000 2.828 3 T HA 0.013 4.364 4.350 0.002 0.000 0.290 3 T C 1.276 175.973 174.700 -0.005 0.000 1.019 3 T CA -0.578 61.534 62.100 0.021 0.000 1.031 3 T CB 1.072 69.947 68.868 0.012 0.000 1.001 3 T HN -0.071 nan 8.240 nan 0.000 0.531 4 M N 0.439 120.031 119.600 -0.014 0.000 2.229 4 M HA -0.065 4.416 4.480 0.002 0.000 0.264 4 M C 2.433 178.716 176.300 -0.028 0.000 1.063 4 M CA 1.503 56.790 55.300 -0.022 0.000 1.114 4 M CB -1.432 31.154 32.600 -0.024 0.000 1.387 4 M HN 0.971 nan 8.290 nan 0.000 0.420 5 Q N 0.471 120.257 119.800 -0.023 0.000 2.061 5 Q HA -0.215 4.126 4.340 0.002 0.000 0.204 5 Q C 1.675 177.637 176.000 -0.064 0.000 0.984 5 Q CA 1.883 57.674 55.803 -0.020 0.000 0.846 5 Q CB 0.029 28.761 28.738 -0.010 0.000 0.902 5 Q HN 0.556 nan 8.270 nan 0.000 0.421 6 E N 0.259 120.394 120.200 -0.108 0.000 2.051 6 E HA -0.180 4.171 4.350 0.002 0.000 0.192 6 E C 2.101 178.431 176.600 -0.450 0.000 0.991 6 E CA 1.383 57.622 56.400 -0.269 0.000 0.799 6 E CB -0.126 29.449 29.700 -0.208 0.000 0.748 6 E HN 0.445 nan 8.360 nan 0.000 0.449 7 I N 1.226 121.678 120.570 -0.196 0.000 2.163 7 I HA -0.313 3.858 4.170 0.002 0.000 0.243 7 I C 2.360 178.532 176.117 0.091 0.000 1.085 7 I CA 1.292 62.575 61.300 -0.030 0.000 1.347 7 I CB -0.234 37.807 38.000 0.069 0.000 1.044 7 I HN 0.038 nan 8.210 nan 0.000 0.408 8 K N 0.818 121.240 120.400 0.037 0.000 2.044 8 K HA -0.219 4.102 4.320 0.002 0.000 0.210 8 K C 2.269 178.963 176.600 0.156 0.000 1.049 8 K CA 1.712 58.070 56.287 0.119 0.000 0.927 8 K CB -0.350 32.217 32.500 0.111 0.000 0.713 8 K HN 0.344 nan 8.250 nan 0.000 0.443 9 A N 1.086 123.931 122.820 0.041 0.000 1.883 9 A HA -0.232 4.089 4.320 0.002 0.000 0.217 9 A C 1.780 179.439 177.584 0.126 0.000 1.186 9 A CA 1.683 53.750 52.037 0.050 0.000 0.624 9 A CB -0.977 18.017 19.000 -0.010 0.000 0.822 9 A HN 0.428 nan 8.150 nan 0.000 0.444 10 H N -3.200 115.897 119.070 0.044 0.000 2.387 10 H HA -0.148 4.409 4.556 0.001 0.000 0.299 10 H C 1.386 176.638 175.328 -0.127 0.000 1.090 10 H CA 1.556 57.563 56.048 -0.068 0.000 1.332 10 H CB -0.118 29.559 29.762 -0.142 0.000 1.386 10 H HN 0.638 nan 8.280 nan 0.000 0.516 11 Y N 0.093 120.491 120.300 0.164 0.000 2.490 11 Y HA 0.097 4.648 4.550 0.002 0.000 0.281 11 Y C 0.494 176.465 175.900 0.117 0.000 1.174 11 Y CA -0.052 58.122 58.100 0.124 0.000 1.295 11 Y CB 0.189 38.716 38.460 0.112 0.000 1.062 11 Y HN -0.024 nan 8.280 nan 0.000 0.522 12 R N -0.461 120.170 120.500 0.218 0.000 3.333 12 R HA -0.261 4.080 4.340 0.002 0.000 0.256 12 R C -0.670 175.725 176.300 0.158 0.000 1.010 12 R CA 0.410 56.598 56.100 0.147 0.000 0.680 12 R CB -2.386 27.965 30.300 0.085 0.000 1.102 12 R HN 0.304 nan 8.270 nan 0.000 0.440 13 F N 1.146 121.128 119.950 0.053 0.000 2.411 13 F HA 0.282 4.810 4.527 0.001 0.000 0.355 13 F C 1.019 176.804 175.800 -0.025 0.000 1.117 13 F CA 0.354 58.346 58.000 -0.014 0.000 1.139 13 F CB 0.807 39.777 39.000 -0.050 0.000 1.120 13 F HN 0.138 nan 8.300 nan 0.000 0.493 14 T N 0.959 115.324 114.554 -0.315 0.000 2.883 14 T HA 0.278 4.629 4.350 0.002 0.000 0.284 14 T C 0.666 175.212 174.700 -0.256 0.000 1.041 14 T CA -0.776 61.227 62.100 -0.161 0.000 1.007 14 T CB 1.291 70.086 68.868 -0.123 0.000 1.220 14 T HN 0.457 nan 8.240 nan 0.000 0.552 15 D N 0.036 120.376 120.400 -0.100 0.000 2.182 15 D HA -0.120 4.521 4.640 0.002 0.000 0.201 15 D C 1.681 177.898 176.300 -0.138 0.000 0.986 15 D CA 1.091 55.044 54.000 -0.078 0.000 0.847 15 D CB -0.029 40.755 40.800 -0.028 0.000 0.942 15 D HN 0.727 nan 8.370 nan 0.000 0.467 16 E N 0.633 120.736 120.200 -0.163 0.000 2.077 16 E HA -0.170 4.181 4.350 0.002 0.000 0.193 16 E C 1.371 177.821 176.600 -0.250 0.000 0.989 16 E CA 0.890 57.191 56.400 -0.165 0.000 0.800 16 E CB 0.196 29.813 29.700 -0.139 0.000 0.746 16 E HN 0.264 nan 8.360 nan 0.000 0.452 17 D N 0.032 120.165 120.400 -0.445 0.000 2.117 17 D HA -0.154 4.487 4.640 0.002 0.000 0.197 17 D C 1.845 177.836 176.300 -0.516 0.000 0.987 17 D CA 1.183 54.808 54.000 -0.624 0.000 0.829 17 D CB -0.103 39.958 40.800 -1.231 0.000 0.961 17 D HN 0.213 nan 8.370 nan 0.000 0.460 18 A N 1.349 123.894 122.820 -0.457 0.000 1.902 18 A HA -0.218 4.103 4.320 0.002 0.000 0.217 18 A C 2.081 179.692 177.584 0.044 0.000 1.181 18 A CA 1.491 53.527 52.037 -0.002 0.000 0.623 18 A CB -0.553 18.593 19.000 0.242 0.000 0.818 18 A HN 0.188 nan 8.150 nan 0.000 0.443 19 E N -0.262 119.919 120.200 -0.031 0.000 2.110 19 E HA -0.148 4.203 4.350 0.002 0.000 0.193 19 E C 1.909 178.505 176.600 -0.007 0.000 0.988 19 E CA 1.189 57.584 56.400 -0.010 0.000 0.804 19 E CB -0.273 29.407 29.700 -0.033 0.000 0.745 19 E HN 0.638 nan 8.360 nan 0.000 0.458 20 L N 0.445 121.634 121.223 -0.057 0.000 2.056 20 L HA -0.166 4.175 4.340 0.002 0.000 0.207 20 L C 2.358 179.239 176.870 0.018 0.000 1.078 20 L CA 0.750 55.559 54.840 -0.053 0.000 0.749 20 L CB -0.296 41.694 42.059 -0.116 0.000 0.901 20 L HN 0.163 nan 8.230 nan 0.000 0.433 21 L N -0.476 120.772 121.223 0.043 0.000 2.046 21 L HA -0.157 4.184 4.340 0.002 0.000 0.208 21 L C 2.682 179.733 176.870 0.302 0.000 1.077 21 L CA 1.432 56.384 54.840 0.185 0.000 0.747 21 L CB -1.243 40.873 42.059 0.094 0.000 0.896 21 L HN 0.342 nan 8.230 nan 0.000 0.432 22 G N -0.201 108.729 108.800 0.216 0.000 2.442 22 G HA2 -0.316 3.645 3.960 0.002 0.000 0.219 22 G HA3 -0.316 3.645 3.960 0.002 0.000 0.219 22 G C 1.791 176.802 174.900 0.185 0.000 1.141 22 G CA 1.072 46.295 45.100 0.204 0.000 0.763 22 G HN 0.511 nan 8.290 nan 0.000 0.554 23 S N 0.262 116.037 115.700 0.124 0.000 2.442 23 S HA 0.064 4.535 4.470 0.002 0.000 0.236 23 S C 2.129 176.807 174.600 0.130 0.000 1.007 23 S CA 0.815 59.079 58.200 0.106 0.000 0.965 23 S CB -0.257 62.980 63.200 0.061 0.000 0.773 23 S HN 0.278 nan 8.310 nan 0.000 0.504 24 L N -0.202 121.099 121.223 0.130 0.000 2.591 24 L HA 0.295 4.636 4.340 0.002 0.000 0.228 24 L C 1.971 178.756 176.870 -0.141 0.000 1.133 24 L CA 0.121 54.981 54.840 0.033 0.000 0.880 24 L CB -0.463 41.615 42.059 0.032 0.000 1.033 24 L HN 0.267 nan 8.230 nan 0.000 0.450 25 F N 2.331 122.230 119.950 -0.085 0.000 2.095 25 F HA -0.156 4.371 4.527 0.001 0.000 0.298 25 F C -0.414 175.299 175.800 -0.145 0.000 1.104 25 F CA 1.759 59.683 58.000 -0.126 0.000 1.232 25 F CB -0.978 38.023 39.000 0.001 0.000 0.987 25 F HN 0.094 nan 8.300 nan 0.000 0.475 26 P HA -0.190 nan 4.420 nan 0.000 0.215 26 P C 2.027 179.278 177.300 -0.082 0.000 1.153 26 P CA 1.660 64.797 63.100 0.062 0.000 0.853 26 P CB -0.109 31.646 31.700 0.091 0.000 0.788 27 L N -1.186 119.972 121.223 -0.108 0.000 2.056 27 L HA -0.160 4.181 4.340 0.002 0.000 0.207 27 L C 2.464 179.222 176.870 -0.186 0.000 1.078 27 L CA 1.523 56.294 54.840 -0.115 0.000 0.749 27 L CB -1.043 40.981 42.059 -0.058 0.000 0.901 27 L HN -0.047 nan 8.230 nan 0.000 0.433 28 A N -0.702 121.845 122.820 -0.455 0.000 1.902 28 A HA -0.228 4.093 4.320 0.002 0.000 0.217 28 A C 2.303 179.720 177.584 -0.277 0.000 1.181 28 A CA 1.594 53.313 52.037 -0.530 0.000 0.623 28 A CB -0.449 17.638 19.000 -1.522 0.000 0.818 28 A HN 0.362 nan 8.150 nan 0.000 0.443 29 E N -0.280 119.647 120.200 -0.455 0.000 2.077 29 E HA -0.145 4.206 4.350 0.002 0.000 0.193 29 E C 2.057 178.615 176.600 -0.071 0.000 0.989 29 E CA 1.723 57.958 56.400 -0.276 0.000 0.800 29 E CB -0.391 29.138 29.700 -0.285 0.000 0.746 29 E HN 0.526 nan 8.360 nan 0.000 0.452 30 T N 0.970 115.493 114.554 -0.053 0.000 2.759 30 T HA -0.148 4.203 4.350 0.002 0.000 0.269 30 T C 1.326 176.050 174.700 0.040 0.000 1.042 30 T CA 1.673 63.773 62.100 -0.000 0.000 1.140 30 T CB -0.245 68.618 68.868 -0.008 0.000 0.864 30 T HN 0.200 nan 8.240 nan 0.000 0.455 31 N N 0.287 119.035 118.700 0.080 0.000 2.270 31 N HA 0.096 4.837 4.740 0.002 0.000 0.198 31 N C 1.654 177.268 175.510 0.173 0.000 1.117 31 N CA -0.088 53.071 53.050 0.181 0.000 0.845 31 N CB 0.169 38.828 38.487 0.287 0.000 0.980 31 N HN 0.532 nan 8.380 nan 0.000 0.486 32 K N 0.849 121.322 120.400 0.123 0.000 2.057 32 K HA -0.116 4.205 4.320 0.002 0.000 0.207 32 K C 0.945 177.525 176.600 -0.033 0.000 1.049 32 K CA 1.346 57.688 56.287 0.092 0.000 0.931 32 K CB -0.028 32.546 32.500 0.123 0.000 0.714 32 K HN 0.043 nan 8.250 nan 0.000 0.440 33 E N 0.926 121.127 120.200 0.000 0.000 2.107 33 E HA -0.053 4.298 4.350 0.002 0.000 0.191 33 E C 2.137 178.715 176.600 -0.037 0.000 0.982 33 E CA 1.081 57.471 56.400 -0.017 0.000 0.809 33 E CB -0.005 29.698 29.700 0.006 0.000 0.756 33 E HN 0.303 nan 8.360 nan 0.000 0.459 34 R N 0.407 120.911 120.500 0.007 0.000 2.083 34 R HA -0.100 4.241 4.340 0.002 0.000 0.237 34 R C 2.357 178.556 176.300 -0.167 0.000 1.137 34 R CA 1.097 57.229 56.100 0.053 0.000 0.951 34 R CB -0.557 29.887 30.300 0.239 0.000 0.851 34 R HN 0.181 nan 8.270 nan 0.000 0.434 35 L N 0.850 121.740 121.223 -0.554 0.000 1.989 35 L HA -0.168 4.173 4.340 0.002 0.000 0.211 35 L C 2.189 178.735 176.870 -0.540 0.000 1.071 35 L CA 2.293 56.396 54.840 -1.228 0.000 0.749 35 L CB -1.058 39.996 42.059 -1.674 0.000 0.890 35 L HN 0.235 nan 8.230 nan 0.000 0.431 36 A N -0.311 122.329 122.820 -0.301 0.000 1.902 36 A HA -0.234 4.087 4.320 0.002 0.000 0.217 36 A C 1.878 179.488 177.584 0.044 0.000 1.181 36 A CA 1.848 53.834 52.037 -0.084 0.000 0.623 36 A CB -0.602 18.372 19.000 -0.043 0.000 0.818 36 A HN 0.537 nan 8.150 nan 0.000 0.443 37 D N -0.504 119.893 120.400 -0.004 0.000 2.097 37 D HA -0.124 4.517 4.640 0.002 0.000 0.197 37 D C 2.255 178.618 176.300 0.105 0.000 0.984 37 D CA 1.428 55.458 54.000 0.051 0.000 0.826 37 D CB -0.425 40.392 40.800 0.028 0.000 0.973 37 D HN 0.614 nan 8.370 nan 0.000 0.460 38 Q N -0.582 119.248 119.800 0.051 0.000 2.079 38 Q HA -0.115 4.225 4.340 0.002 0.000 0.200 38 Q C 2.110 178.188 176.000 0.132 0.000 0.974 38 Q CA 0.737 56.594 55.803 0.090 0.000 0.840 38 Q CB -0.202 28.581 28.738 0.075 0.000 0.898 38 Q HN 0.265 nan 8.270 nan 0.000 0.430 39 F N 0.082 119.982 119.950 -0.083 0.000 2.069 39 F HA -0.305 4.223 4.527 0.001 0.000 0.298 39 F C 2.144 177.954 175.800 0.016 0.000 1.113 39 F CA 1.580 59.534 58.000 -0.077 0.000 1.214 39 F CB -0.313 38.609 39.000 -0.130 0.000 0.978 39 F HN 0.035 nan 8.300 nan 0.000 0.474 40 Y N 1.153 121.544 120.300 0.152 0.000 2.145 40 Y HA -0.253 4.298 4.550 0.001 0.000 0.286 40 Y C 2.308 178.205 175.900 -0.005 0.000 1.145 40 Y CA 2.107 60.239 58.100 0.054 0.000 1.148 40 Y CB -0.552 37.962 38.460 0.089 0.000 0.981 40 Y HN 0.070 nan 8.280 nan 0.000 0.507 41 D N -1.247 119.283 120.400 0.217 0.000 2.178 41 D HA -0.225 4.416 4.640 0.002 0.000 0.202 41 D C 1.851 178.175 176.300 0.041 0.000 0.974 41 D CA 1.296 55.368 54.000 0.120 0.000 0.841 41 D CB -0.673 40.198 40.800 0.118 0.000 0.953 41 D HN 0.468 nan 8.370 nan 0.000 0.478 42 Y N 1.168 121.409 120.300 -0.100 0.000 2.181 42 Y HA -0.143 4.408 4.550 0.002 0.000 0.288 42 Y C 2.215 177.986 175.900 -0.216 0.000 1.146 42 Y CA 1.187 59.200 58.100 -0.144 0.000 1.164 42 Y CB -0.079 38.276 38.460 -0.174 0.000 0.982 42 Y HN -0.086 nan 8.280 nan 0.000 0.515 43 L N -0.571 120.594 121.223 -0.097 0.000 2.093 43 L HA -0.228 4.113 4.340 0.002 0.000 0.208 43 L C 2.195 178.932 176.870 -0.222 0.000 1.085 43 L CA 0.944 55.645 54.840 -0.232 0.000 0.755 43 L CB -0.550 41.246 42.059 -0.437 0.000 0.904 43 L HN 0.290 nan 8.230 nan 0.000 0.435 44 L N -0.297 120.803 121.223 -0.206 0.000 2.362 44 L HA -0.094 4.247 4.340 0.002 0.000 0.219 44 L C 2.331 179.130 176.870 -0.118 0.000 1.134 44 L CA 0.899 55.649 54.840 -0.150 0.000 0.807 44 L CB -0.676 41.339 42.059 -0.075 0.000 0.927 44 L HN 0.304 nan 8.230 nan 0.000 0.447 45 G N -0.377 108.338 108.800 -0.141 0.000 2.777 45 G HA2 0.144 4.105 3.960 0.002 0.000 0.211 45 G HA3 0.144 4.105 3.960 0.002 0.000 0.211 45 G C 0.685 175.493 174.900 -0.154 0.000 1.149 45 G CA -0.172 44.835 45.100 -0.156 0.000 0.785 45 G HN 0.203 nan 8.290 nan 0.000 0.536 46 I N 0.976 121.456 120.570 -0.149 0.000 2.355 46 I HA 0.247 4.418 4.170 0.002 0.000 0.288 46 I C -1.626 174.420 176.117 -0.119 0.000 0.999 46 I CA -2.252 58.979 61.300 -0.114 0.000 1.163 46 I CB 2.619 40.565 38.000 -0.090 0.000 1.316 46 I HN -0.141 nan 8.210 nan 0.000 0.454 47 P HA -0.214 nan 4.420 nan 0.000 0.216 47 P C 1.036 178.270 177.300 -0.109 0.000 1.154 47 P CA 1.488 64.539 63.100 -0.083 0.000 0.865 47 P CB 0.308 31.976 31.700 -0.052 0.000 0.789 48 E N -1.051 119.072 120.200 -0.128 0.000 2.077 48 E HA -0.148 4.203 4.350 0.002 0.000 0.193 48 E C 2.030 178.505 176.600 -0.207 0.000 0.989 48 E CA 2.080 58.375 56.400 -0.175 0.000 0.800 48 E CB -1.251 28.337 29.700 -0.187 0.000 0.746 48 E HN 0.419 nan 8.360 nan 0.000 0.452 49 T N -1.533 112.811 114.554 -0.350 0.000 2.942 49 T HA 0.124 4.475 4.350 0.002 0.000 0.265 49 T C 2.066 176.720 174.700 -0.076 0.000 1.062 49 T CA 0.667 62.635 62.100 -0.221 0.000 1.139 49 T CB -0.203 68.428 68.868 -0.394 0.000 0.883 49 T HN 0.157 nan 8.240 nan 0.000 0.468 50 A N 2.051 124.791 122.820 -0.134 0.000 1.978 50 A HA -0.122 4.199 4.320 0.002 0.000 0.220 50 A C 2.404 179.932 177.584 -0.094 0.000 1.170 50 A CA 1.362 53.326 52.037 -0.122 0.000 0.636 50 A CB -0.563 18.370 19.000 -0.113 0.000 0.810 50 A HN 0.404 nan 8.150 nan 0.000 0.448 51 E N -0.296 119.833 120.200 -0.119 0.000 2.070 51 E HA -0.217 4.134 4.350 0.002 0.000 0.197 51 E C 1.522 177.983 176.600 -0.233 0.000 1.004 51 E CA 1.312 57.584 56.400 -0.214 0.000 0.805 51 E CB -0.533 28.952 29.700 -0.358 0.000 0.744 51 E HN 0.758 nan 8.360 nan 0.000 0.451 52 F N 0.057 119.938 119.950 -0.114 0.000 2.604 52 F HA -0.009 4.519 4.527 0.002 0.000 0.298 52 F C 2.017 177.780 175.800 -0.062 0.000 1.131 52 F CA 0.467 58.420 58.000 -0.077 0.000 1.457 52 F CB 0.019 38.966 39.000 -0.089 0.000 1.095 52 F HN -0.061 nan 8.300 nan 0.000 0.574 53 L N -0.721 120.530 121.223 0.046 0.000 2.667 53 L HA 0.092 4.433 4.340 0.002 0.000 0.232 53 L C 1.815 178.710 176.870 0.041 0.000 1.138 53 L CA -0.067 54.782 54.840 0.015 0.000 0.921 53 L CB -0.178 41.785 42.059 -0.160 0.000 1.180 53 L HN -0.108 nan 8.230 nan 0.000 0.487 54 K N 0.461 120.866 120.400 0.007 0.000 2.031 54 K HA -0.073 4.248 4.320 0.002 0.000 0.205 54 K C 1.794 178.412 176.600 0.030 0.000 1.049 54 K CA 1.073 57.364 56.287 0.006 0.000 0.939 54 K CB -0.081 32.401 32.500 -0.031 0.000 0.717 54 K HN 0.170 nan 8.250 nan 0.000 0.438 55 E N 1.058 121.276 120.200 0.031 0.000 2.153 55 E HA -0.184 4.167 4.350 0.002 0.000 0.194 55 E C 1.620 178.262 176.600 0.070 0.000 0.988 55 E CA 1.019 57.445 56.400 0.043 0.000 0.811 55 E CB -0.255 29.469 29.700 0.040 0.000 0.746 55 E HN 0.325 nan 8.360 nan 0.000 0.466 56 D N 0.160 120.622 120.400 0.103 0.000 2.310 56 D HA -0.118 4.523 4.640 0.002 0.000 0.212 56 D C 1.869 178.253 176.300 0.140 0.000 0.965 56 D CA 0.091 54.178 54.000 0.144 0.000 0.879 56 D CB 0.005 40.938 40.800 0.221 0.000 0.921 56 D HN 0.013 nan 8.370 nan 0.000 0.510 57 L N -0.367 120.926 121.223 0.117 0.000 2.043 57 L HA -0.155 4.185 4.340 0.002 0.000 0.212 57 L C 2.002 178.911 176.870 0.064 0.000 1.075 57 L CA 1.578 56.477 54.840 0.099 0.000 0.752 57 L CB -0.414 41.689 42.059 0.073 0.000 0.891 57 L HN 0.022 nan 8.230 nan 0.000 0.432 58 V N -1.062 118.884 119.914 0.054 0.000 2.426 58 V HA -0.158 3.963 4.120 0.002 0.000 0.242 58 V C 2.408 178.527 176.094 0.041 0.000 1.036 58 V CA 1.345 63.669 62.300 0.039 0.000 1.044 58 V CB -0.348 31.493 31.823 0.031 0.000 0.688 58 V HN 0.372 nan 8.190 nan 0.000 0.462 59 L N -0.569 120.685 121.223 0.052 0.000 2.042 59 L HA -0.152 4.189 4.340 0.002 0.000 0.210 59 L C 1.070 177.972 176.870 0.053 0.000 1.076 59 L CA 1.032 55.903 54.840 0.053 0.000 0.749 59 L CB -0.516 41.581 42.059 0.063 0.000 0.893 59 L HN 0.370 nan 8.230 nan 0.000 0.432 60 Q N 0.146 119.984 119.800 0.064 0.000 2.459 60 Q HA -0.201 4.140 4.340 0.002 0.000 0.314 60 Q C 0.554 176.583 176.000 0.048 0.000 1.432 60 Q CA 0.775 56.602 55.803 0.042 0.000 0.823 60 Q CB -1.058 27.687 28.738 0.012 0.000 1.124 60 Q HN 0.587 nan 8.270 nan 0.000 0.392 61 K N -0.748 119.706 120.400 0.090 0.000 2.485 61 K HA 0.219 4.540 4.320 0.002 0.000 0.200 61 K C 1.888 178.577 176.600 0.148 0.000 1.352 61 K CA 0.023 56.368 56.287 0.096 0.000 0.953 61 K CB 0.276 32.831 32.500 0.091 0.000 1.387 61 K HN 0.154 nan 8.250 nan 0.000 0.512 62 L N 1.846 123.211 121.223 0.236 0.000 2.141 62 L HA -0.093 4.248 4.340 0.002 0.000 0.209 62 L C 2.602 179.762 176.870 0.484 0.000 1.094 62 L CA 1.203 56.270 54.840 0.380 0.000 0.763 62 L CB -0.312 42.007 42.059 0.434 0.000 0.908 62 L HN 0.173 nan 8.230 nan 0.000 0.437 63 K N 0.200 120.805 120.400 0.343 0.000 2.032 63 K HA -0.297 4.024 4.320 0.002 0.000 0.209 63 K C 2.224 178.923 176.600 0.165 0.000 1.048 63 K CA 1.900 58.311 56.287 0.207 0.000 0.927 63 K CB 0.005 32.370 32.500 -0.225 0.000 0.712 63 K HN 0.097 nan 8.250 nan 0.000 0.441 64 Q N 0.226 120.090 119.800 0.107 0.000 2.084 64 Q HA -0.103 4.238 4.340 0.002 0.000 0.202 64 Q C 1.738 177.799 176.000 0.103 0.000 0.978 64 Q CA 2.293 58.147 55.803 0.085 0.000 0.844 64 Q CB -0.368 28.405 28.738 0.058 0.000 0.898 64 Q HN 0.297 nan 8.270 nan 0.000 0.426 65 T N -0.381 114.238 114.554 0.109 0.000 2.720 65 T HA -0.166 4.185 4.350 0.002 0.000 0.268 65 T C 1.155 175.835 174.700 -0.033 0.000 1.037 65 T CA 1.844 63.956 62.100 0.019 0.000 1.144 65 T CB -0.373 68.471 68.868 -0.040 0.000 0.864 65 T HN 0.509 nan 8.240 nan 0.000 0.444 66 H N 0.341 119.473 119.070 0.103 0.000 2.436 66 H HA 0.126 4.683 4.556 0.002 0.000 0.294 66 H C 2.430 177.807 175.328 0.081 0.000 1.048 66 H CA 0.976 57.047 56.048 0.038 0.000 1.353 66 H CB -0.063 29.610 29.762 -0.148 0.000 1.414 66 H HN 0.341 nan 8.280 nan 0.000 0.536 67 Q N 0.662 120.556 119.800 0.156 0.000 2.084 67 Q HA -0.184 4.157 4.340 0.002 0.000 0.202 67 Q C 1.061 177.176 176.000 0.192 0.000 0.978 67 Q CA 1.733 57.615 55.803 0.131 0.000 0.844 67 Q CB 0.164 28.951 28.738 0.080 0.000 0.898 67 Q HN 0.456 nan 8.270 nan 0.000 0.426 68 D N -0.475 120.020 120.400 0.157 0.000 2.117 68 D HA -0.168 4.473 4.640 0.002 0.000 0.197 68 D C 1.293 177.684 176.300 0.152 0.000 0.987 68 D CA 1.009 55.090 54.000 0.135 0.000 0.829 68 D CB -0.545 40.316 40.800 0.102 0.000 0.961 68 D HN 0.468 nan 8.370 nan 0.000 0.460 69 W N 1.040 122.357 121.300 0.029 0.000 2.338 69 W HA -0.252 4.408 4.660 0.001 0.000 0.304 69 W C 2.067 178.645 176.519 0.098 0.000 1.212 69 W CA 1.153 58.514 57.345 0.026 0.000 1.264 69 W CB -0.714 28.725 29.460 -0.034 0.000 1.142 69 W HN -0.054 nan 8.180 nan 0.000 0.512 70 F N 0.881 120.703 119.950 -0.213 0.000 2.095 70 F HA -0.258 4.270 4.527 0.002 0.000 0.298 70 F C 2.128 177.801 175.800 -0.212 0.000 1.104 70 F CA 2.722 60.457 58.000 -0.442 0.000 1.232 70 F CB -1.030 37.907 39.000 -0.105 0.000 0.987 70 F HN -0.207 nan 8.300 nan 0.000 0.475 71 V N -0.500 119.333 119.914 -0.136 0.000 2.392 71 V HA -0.297 3.824 4.120 0.002 0.000 0.249 71 V C 2.519 178.585 176.094 -0.047 0.000 1.059 71 V CA 2.083 64.292 62.300 -0.152 0.000 1.051 71 V CB -1.036 30.771 31.823 -0.027 0.000 0.658 71 V HN 0.386 nan 8.190 nan 0.000 0.455 72 S N -0.231 115.409 115.700 -0.099 0.000 2.442 72 S HA -0.073 4.398 4.470 0.002 0.000 0.236 72 S C 1.816 176.351 174.600 -0.108 0.000 1.007 72 S CA 1.090 59.266 58.200 -0.040 0.000 0.965 72 S CB -0.370 62.823 63.200 -0.013 0.000 0.773 72 S HN 0.507 nan 8.310 nan 0.000 0.504 73 L N -0.447 120.507 121.223 -0.448 0.000 2.187 73 L HA -0.095 4.246 4.340 0.002 0.000 0.213 73 L C 1.162 177.684 176.870 -0.581 0.000 1.100 73 L CA 1.215 55.676 54.840 -0.632 0.000 0.765 73 L CB -0.412 40.920 42.059 -1.212 0.000 0.904 73 L HN 0.339 nan 8.230 nan 0.000 0.437 74 F N -1.538 118.380 119.950 -0.054 0.000 2.653 74 F HA 0.279 4.807 4.527 0.002 0.000 0.304 74 F C 1.913 177.881 175.800 0.280 0.000 1.092 74 F CA 0.187 58.251 58.000 0.107 0.000 1.279 74 F CB -0.257 38.718 39.000 -0.043 0.000 1.044 74 F HN -0.110 nan 8.300 nan 0.000 0.564 75 A N 0.201 123.171 122.820 0.250 0.000 2.218 75 A HA 0.532 4.853 4.320 0.002 0.000 0.209 75 A C 1.552 179.031 177.584 -0.175 0.000 1.168 75 A CA 0.741 52.833 52.037 0.092 0.000 0.804 75 A CB -0.881 18.161 19.000 0.071 0.000 0.834 75 A HN 0.501 nan 8.150 nan 0.000 0.482 76 G N -1.592 106.972 108.800 -0.393 0.000 2.698 76 G HA2 0.126 4.087 3.960 0.002 0.000 0.225 76 G HA3 0.126 4.087 3.960 0.002 0.000 0.225 76 G C 0.279 174.543 174.900 -1.060 0.000 1.345 76 G CA -0.120 44.601 45.100 -0.632 0.000 0.871 76 G HN 1.459 nan 8.290 nan 0.000 0.540 77 S N -1.577 113.711 115.700 -0.687 0.000 3.711 77 S HA -0.220 4.251 4.470 0.002 0.000 0.374 77 S C 0.124 174.332 174.600 -0.654 0.000 0.969 77 S CA 1.493 59.395 58.200 -0.497 0.000 1.198 77 S CB -1.416 61.605 63.200 -0.300 0.000 0.903 77 S HN 1.461 nan 8.310 nan 0.000 0.493 78 Y N 1.812 121.925 120.300 -0.313 0.000 2.632 78 Y HA 0.407 4.958 4.550 0.001 0.000 0.336 78 Y C 0.801 176.571 175.900 -0.218 0.000 1.237 78 Y CA -0.969 56.826 58.100 -0.509 0.000 1.595 78 Y CB -0.020 38.102 38.460 -0.563 0.000 1.508 78 Y HN 0.480 nan 8.280 nan 0.000 0.480 79 D N -2.244 118.136 120.400 -0.033 0.000 2.846 79 D HA 0.197 4.838 4.640 0.002 0.000 0.273 79 D C 0.581 176.854 176.300 -0.044 0.000 1.145 79 D CA -0.820 53.165 54.000 -0.026 0.000 1.091 79 D CB 0.280 41.052 40.800 -0.046 0.000 1.364 79 D HN 0.015 nan 8.370 nan 0.000 0.613 80 N N -0.647 117.983 118.700 -0.117 0.000 2.309 80 N HA -0.094 4.647 4.740 0.002 0.000 0.182 80 N C 1.621 176.792 175.510 -0.564 0.000 1.018 80 N CA 0.431 53.291 53.050 -0.317 0.000 0.876 80 N CB 0.057 38.397 38.487 -0.245 0.000 0.972 80 N HN 0.382 nan 8.380 nan 0.000 0.434 81 R N 0.065 120.428 120.500 -0.229 0.000 2.081 81 R HA -0.183 4.158 4.340 0.002 0.000 0.235 81 R C 2.123 178.403 176.300 -0.033 0.000 1.131 81 R CA 1.208 57.251 56.100 -0.095 0.000 0.960 81 R CB -0.358 29.939 30.300 -0.003 0.000 0.856 81 R HN 0.213 nan 8.270 nan 0.000 0.436 82 Y N 0.790 121.011 120.300 -0.132 0.000 2.145 82 Y HA -0.221 4.330 4.550 0.001 0.000 0.286 82 Y C 2.055 177.921 175.900 -0.058 0.000 1.145 82 Y CA 1.910 59.964 58.100 -0.075 0.000 1.148 82 Y CB -0.244 38.176 38.460 -0.066 0.000 0.981 82 Y HN 0.113 nan 8.280 nan 0.000 0.507 83 I N -0.751 119.795 120.570 -0.040 0.000 2.226 83 I HA -0.369 3.802 4.170 0.002 0.000 0.245 83 I C 2.165 178.281 176.117 -0.002 0.000 1.100 83 I CA 1.507 62.766 61.300 -0.069 0.000 1.374 83 I CB -0.345 37.628 38.000 -0.045 0.000 1.057 83 I HN 0.275 nan 8.210 nan 0.000 0.413 84 H N -0.057 119.003 119.070 -0.018 0.000 2.353 84 H HA -0.154 4.403 4.556 0.001 0.000 0.300 84 H C 2.012 177.313 175.328 -0.045 0.000 1.090 84 H CA 1.700 57.738 56.048 -0.017 0.000 1.327 84 H CB -0.882 28.878 29.762 -0.002 0.000 1.383 84 H HN 0.395 nan 8.280 nan 0.000 0.508 85 N N 0.564 119.290 118.700 0.043 0.000 2.166 85 N HA -0.093 4.648 4.740 0.002 0.000 0.186 85 N C 1.924 177.378 175.510 -0.093 0.000 1.019 85 N CA 0.573 53.602 53.050 -0.035 0.000 0.856 85 N CB -0.266 38.178 38.487 -0.071 0.000 0.993 85 N HN 0.212 nan 8.380 nan 0.000 0.426 86 L N 0.210 121.337 121.223 -0.160 0.000 2.083 86 L HA -0.168 4.172 4.340 0.002 0.000 0.209 86 L C 2.338 179.148 176.870 -0.100 0.000 1.083 86 L CA 1.102 55.850 54.840 -0.153 0.000 0.752 86 L CB -0.388 41.558 42.059 -0.188 0.000 0.899 86 L HN 0.344 nan 8.230 nan 0.000 0.433 87 Q N -0.211 119.564 119.800 -0.042 0.000 2.084 87 Q HA -0.274 4.067 4.340 0.002 0.000 0.202 87 Q C 2.182 178.176 176.000 -0.009 0.000 0.978 87 Q CA 1.607 57.397 55.803 -0.021 0.000 0.844 87 Q CB -0.137 28.644 28.738 0.072 0.000 0.898 87 Q HN 0.390 nan 8.270 nan 0.000 0.426 88 K N 1.247 121.650 120.400 0.006 0.000 2.057 88 K HA -0.163 4.158 4.320 0.002 0.000 0.207 88 K C 2.132 178.682 176.600 -0.084 0.000 1.049 88 K CA 1.266 57.554 56.287 0.002 0.000 0.931 88 K CB -0.204 32.288 32.500 -0.013 0.000 0.714 88 K HN 0.344 nan 8.250 nan 0.000 0.440 89 I N -0.863 119.617 120.570 -0.150 0.000 2.315 89 I HA -0.081 4.090 4.170 0.002 0.000 0.248 89 I C 1.992 177.865 176.117 -0.407 0.000 1.117 89 I CA 1.819 62.951 61.300 -0.280 0.000 1.404 89 I CB -0.727 37.109 38.000 -0.273 0.000 1.071 89 I HN 0.211 nan 8.210 nan 0.000 0.419 90 G N 0.619 109.245 108.800 -0.290 0.000 2.446 90 G HA2 -0.279 3.682 3.960 0.002 0.000 0.217 90 G HA3 -0.279 3.682 3.960 0.002 0.000 0.217 90 G C 1.513 176.192 174.900 -0.368 0.000 1.168 90 G CA 1.029 45.960 45.100 -0.282 0.000 0.771 90 G HN 0.516 nan 8.290 nan 0.000 0.551 91 H N 0.745 119.690 119.070 -0.207 0.000 2.456 91 H HA 0.058 4.614 4.556 0.001 0.000 0.296 91 H C 2.894 178.111 175.328 -0.185 0.000 1.079 91 H CA 1.012 56.938 56.048 -0.205 0.000 1.322 91 H CB -0.364 29.313 29.762 -0.141 0.000 1.388 91 H HN 0.394 nan 8.280 nan 0.000 0.538 92 A N 0.572 123.331 122.820 -0.103 0.000 1.933 92 A HA -0.199 4.122 4.320 0.002 0.000 0.218 92 A C 2.026 179.588 177.584 -0.037 0.000 1.175 92 A CA 1.566 53.545 52.037 -0.097 0.000 0.628 92 A CB -0.810 18.088 19.000 -0.169 0.000 0.814 92 A HN 0.554 nan 8.150 nan 0.000 0.444 93 H N -1.238 117.787 119.070 -0.075 0.000 2.357 93 H HA -0.059 4.498 4.556 0.002 0.000 0.301 93 H C 2.133 177.408 175.328 -0.089 0.000 1.082 93 H CA 0.965 56.974 56.048 -0.065 0.000 1.342 93 H CB 0.047 29.817 29.762 0.013 0.000 1.389 93 H HN 0.304 nan 8.280 nan 0.000 0.511 94 V N 0.989 120.808 119.914 -0.159 0.000 2.287 94 V HA -0.284 3.837 4.120 0.002 0.000 0.248 94 V C 2.452 178.529 176.094 -0.028 0.000 1.053 94 V CA 1.921 64.060 62.300 -0.268 0.000 1.027 94 V CB -0.505 31.062 31.823 -0.426 0.000 0.646 94 V HN 0.381 nan 8.190 nan 0.000 0.447 95 R N 0.419 120.918 120.500 -0.002 0.000 2.105 95 R HA -0.147 4.194 4.340 0.002 0.000 0.239 95 R C 2.124 178.474 176.300 0.083 0.000 1.135 95 R CA 2.038 58.158 56.100 0.034 0.000 0.967 95 R CB -0.245 30.067 30.300 0.021 0.000 0.861 95 R HN 0.598 nan 8.270 nan 0.000 0.442 96 V N -3.161 116.826 119.914 0.123 0.000 3.461 96 V HA 0.304 4.425 4.120 0.002 0.000 0.267 96 V C 1.008 177.300 176.094 0.331 0.000 1.186 96 V CA 0.881 63.311 62.300 0.217 0.000 1.154 96 V CB 0.112 32.095 31.823 0.265 0.000 0.802 96 V HN 0.469 nan 8.190 nan 0.000 0.474 97 G N 0.185 109.130 108.800 0.243 0.000 2.131 97 G HA2 -0.210 3.751 3.960 0.002 0.000 0.223 97 G HA3 -0.210 3.751 3.960 0.002 0.000 0.223 97 G C -0.312 174.798 174.900 0.351 0.000 0.990 97 G CA 0.120 45.389 45.100 0.283 0.000 0.671 97 G HN 0.748 nan 8.290 nan 0.000 0.521 98 L N 1.627 122.942 121.223 0.154 0.000 2.360 98 L HA 0.474 4.815 4.340 0.002 0.000 0.276 98 L C 0.642 177.640 176.870 0.214 0.000 1.121 98 L CA -0.826 53.988 54.840 -0.044 0.000 0.845 98 L CB 0.639 42.426 42.059 -0.454 0.000 1.143 98 L HN 0.276 nan 8.230 nan 0.000 0.452 99 N N 3.636 122.497 118.700 0.268 0.000 2.492 99 N HA 0.014 4.755 4.740 0.002 0.000 0.262 99 N C 0.910 176.398 175.510 -0.036 0.000 1.202 99 N CA 0.633 53.795 53.050 0.187 0.000 0.926 99 N CB 1.657 40.271 38.487 0.211 0.000 1.078 99 N HN 0.875 nan 8.380 nan 0.000 0.454 100 A N 3.610 126.179 122.820 -0.420 0.000 1.986 100 A HA -0.246 4.075 4.320 0.002 0.000 0.220 100 A C 1.907 179.262 177.584 -0.383 0.000 1.171 100 A CA 2.007 53.564 52.037 -0.800 0.000 0.640 100 A CB -0.971 17.315 19.000 -1.191 0.000 0.811 100 A HN 0.971 nan 8.150 nan 0.000 0.451 101 H N -1.448 117.379 119.070 -0.406 0.000 2.394 101 H HA -0.250 4.307 4.556 0.001 0.000 0.297 101 H C 1.500 176.552 175.328 -0.460 0.000 1.113 101 H CA 2.458 58.238 56.048 -0.447 0.000 1.277 101 H CB -0.467 28.951 29.762 -0.573 0.000 1.370 101 H HN 0.577 nan 8.280 nan 0.000 0.506 102 Y N -0.890 119.189 120.300 -0.370 0.000 2.439 102 Y HA -0.034 4.517 4.550 0.002 0.000 0.292 102 Y C 2.705 178.385 175.900 -0.366 0.000 1.130 102 Y CA 0.816 58.655 58.100 -0.434 0.000 1.254 102 Y CB -0.262 38.009 38.460 -0.314 0.000 1.000 102 Y HN 0.116 nan 8.280 nan 0.000 0.554 103 V N 0.460 120.248 119.914 -0.209 0.000 2.307 103 V HA -0.293 3.828 4.120 0.002 0.000 0.245 103 V C 2.005 178.009 176.094 -0.150 0.000 1.045 103 V CA 1.978 64.172 62.300 -0.176 0.000 1.024 103 V CB -0.552 31.202 31.823 -0.114 0.000 0.651 103 V HN 0.507 nan 8.190 nan 0.000 0.449 104 N N 0.263 118.856 118.700 -0.179 0.000 2.104 104 N HA -0.154 4.587 4.740 0.002 0.000 0.190 104 N C 1.843 177.265 175.510 -0.147 0.000 1.024 104 N CA 1.667 54.638 53.050 -0.131 0.000 0.853 104 N CB -0.222 38.198 38.487 -0.110 0.000 1.008 104 N HN 0.350 nan 8.380 nan 0.000 0.424 105 V N 1.928 121.690 119.914 -0.254 0.000 2.295 105 V HA -0.229 3.892 4.120 0.002 0.000 0.246 105 V C 2.543 178.513 176.094 -0.206 0.000 1.049 105 V CA 1.940 64.108 62.300 -0.220 0.000 1.024 105 V CB -0.878 30.783 31.823 -0.270 0.000 0.648 105 V HN 0.309 nan 8.190 nan 0.000 0.447 106 A N -0.841 121.853 122.820 -0.211 0.000 1.972 106 A HA -0.254 4.067 4.320 0.002 0.000 0.219 106 A C 2.122 179.690 177.584 -0.027 0.000 1.169 106 A CA 2.322 54.225 52.037 -0.224 0.000 0.635 106 A CB -0.521 18.370 19.000 -0.183 0.000 0.810 106 A HN 0.478 nan 8.150 nan 0.000 0.446 107 M N 0.348 119.945 119.600 -0.003 0.000 2.319 107 M HA -0.038 4.443 4.480 0.002 0.000 0.265 107 M C 1.693 178.038 176.300 0.076 0.000 1.068 107 M CA 1.407 56.759 55.300 0.086 0.000 1.118 107 M CB -0.724 31.914 32.600 0.064 0.000 1.395 107 M HN 0.570 nan 8.290 nan 0.000 0.435 108 N N -0.230 118.469 118.700 -0.002 0.000 2.120 108 N HA -0.133 4.608 4.740 0.002 0.000 0.188 108 N C 1.468 176.963 175.510 -0.024 0.000 1.024 108 N CA 1.756 54.803 53.050 -0.005 0.000 0.852 108 N CB 0.049 38.519 38.487 -0.028 0.000 1.003 108 N HN 0.301 nan 8.380 nan 0.000 0.424 109 V N 1.148 120.972 119.914 -0.150 0.000 2.287 109 V HA -0.202 3.919 4.120 0.002 0.000 0.248 109 V C 2.594 178.731 176.094 0.073 0.000 1.053 109 V CA 1.342 63.527 62.300 -0.193 0.000 1.027 109 V CB -0.552 30.968 31.823 -0.505 0.000 0.646 109 V HN 0.129 nan 8.190 nan 0.000 0.447 110 V N -0.077 119.945 119.914 0.180 0.000 2.343 110 V HA -0.265 3.856 4.120 0.002 0.000 0.247 110 V C 2.559 178.843 176.094 0.317 0.000 1.051 110 V CA 2.360 64.835 62.300 0.292 0.000 1.036 110 V CB -0.837 31.250 31.823 0.440 0.000 0.654 110 V HN 0.482 nan 8.190 nan 0.000 0.451 111 R N -0.263 120.377 120.500 0.234 0.000 2.073 111 R HA -0.172 4.169 4.340 0.002 0.000 0.234 111 R C 2.442 178.855 176.300 0.188 0.000 1.134 111 R CA 1.561 57.782 56.100 0.202 0.000 0.952 111 R CB -0.145 30.238 30.300 0.139 0.000 0.850 111 R HN 0.529 nan 8.270 nan 0.000 0.433 112 Q N -0.446 119.451 119.800 0.162 0.000 2.119 112 Q HA -0.186 4.155 4.340 0.002 0.000 0.201 112 Q C 1.936 178.039 176.000 0.170 0.000 0.972 112 Q CA 1.307 57.192 55.803 0.138 0.000 0.847 112 Q CB -0.338 28.467 28.738 0.113 0.000 0.903 112 Q HN 0.351 nan 8.270 nan 0.000 0.433 113 F N 1.905 121.902 119.950 0.078 0.000 2.102 113 F HA -0.189 4.339 4.527 0.001 0.000 0.298 113 F C 2.168 178.037 175.800 0.115 0.000 1.105 113 F CA 1.719 59.763 58.000 0.073 0.000 1.239 113 F CB -0.157 38.864 39.000 0.034 0.000 0.991 113 F HN -0.023 nan 8.300 nan 0.000 0.474 114 T N 1.405 116.190 114.554 0.385 0.000 2.857 114 T HA -0.092 4.259 4.350 0.002 0.000 0.266 114 T C 2.122 176.920 174.700 0.163 0.000 1.048 114 T CA 1.390 63.696 62.100 0.343 0.000 1.139 114 T CB -0.387 68.777 68.868 0.493 0.000 0.874 114 T HN 0.229 nan 8.240 nan 0.000 0.455 115 L N 0.724 122.027 121.223 0.132 0.000 2.217 115 L HA -0.027 4.314 4.340 0.002 0.000 0.211 115 L C 2.764 179.658 176.870 0.039 0.000 1.107 115 L CA 0.766 55.657 54.840 0.086 0.000 0.783 115 L CB -0.561 41.546 42.059 0.081 0.000 0.919 115 L HN 0.246 nan 8.230 nan 0.000 0.442 116 S N 0.233 115.925 115.700 -0.012 0.000 2.383 116 S HA -0.087 4.384 4.470 0.002 0.000 0.227 116 S C 1.976 176.521 174.600 -0.091 0.000 1.026 116 S CA 0.987 59.148 58.200 -0.065 0.000 0.981 116 S CB -0.124 63.007 63.200 -0.114 0.000 0.818 116 S HN 0.279 nan 8.310 nan 0.000 0.472 117 I N 1.302 121.786 120.570 -0.144 0.000 2.208 117 I HA -0.225 3.946 4.170 0.002 0.000 0.245 117 I C 1.991 178.143 176.117 0.059 0.000 1.097 117 I CA 1.286 62.535 61.300 -0.086 0.000 1.363 117 I CB -0.406 37.554 38.000 -0.067 0.000 1.051 117 I HN 0.277 nan 8.210 nan 0.000 0.413 118 I N 0.088 120.731 120.570 0.122 0.000 2.179 118 I HA -0.325 3.846 4.170 0.002 0.000 0.242 118 I C 2.708 178.964 176.117 0.230 0.000 1.088 118 I CA 1.412 62.861 61.300 0.248 0.000 1.357 118 I CB -0.448 37.628 38.000 0.127 0.000 1.051 118 I HN 0.339 nan 8.210 nan 0.000 0.409 119 Q N 0.750 120.614 119.800 0.107 0.000 2.096 119 Q HA -0.254 4.087 4.340 0.002 0.000 0.204 119 Q C 1.387 177.417 176.000 0.050 0.000 0.982 119 Q CA 1.842 57.690 55.803 0.076 0.000 0.850 119 Q CB 0.071 28.832 28.738 0.038 0.000 0.901 119 Q HN 0.458 nan 8.270 nan 0.000 0.422 120 D N -0.454 119.954 120.400 0.014 0.000 2.347 120 D HA -0.031 4.610 4.640 0.002 0.000 0.215 120 D C 0.786 177.039 176.300 -0.079 0.000 0.976 120 D CA 0.573 54.553 54.000 -0.033 0.000 0.884 120 D CB 0.069 40.835 40.800 -0.057 0.000 0.915 120 D HN 0.304 nan 8.370 nan 0.000 0.526 121 N N -0.659 117.979 118.700 -0.104 0.000 2.181 121 N HA 0.044 4.785 4.740 0.002 0.000 0.207 121 N C -0.541 174.542 175.510 -0.711 0.000 1.182 121 N CA 0.011 52.832 53.050 -0.381 0.000 0.893 121 N CB 1.128 39.334 38.487 -0.468 0.000 1.032 121 N HN 0.034 nan 8.380 nan 0.000 0.513 122 F N 1.643 121.584 119.950 -0.015 0.000 2.564 122 F HA 0.380 4.908 4.527 0.002 0.000 0.368 122 F C -1.669 174.127 175.800 -0.007 0.000 1.127 122 F CA -1.676 56.319 58.000 -0.009 0.000 1.170 122 F CB 1.855 40.851 39.000 -0.006 0.000 1.397 122 F HN -0.152 nan 8.300 nan 0.000 0.493 123 P HA -0.127 nan 4.420 nan 0.000 0.221 123 P C 0.186 177.527 177.300 0.068 0.000 1.150 123 P CA 0.821 63.952 63.100 0.051 0.000 0.800 123 P CB 0.232 31.938 31.700 0.011 0.000 0.787 124 D N 0.571 121.027 120.400 0.093 0.000 2.371 124 D HA 0.056 4.697 4.640 0.002 0.000 0.256 124 D C -1.403 174.940 176.300 0.070 0.000 1.193 124 D CA -1.887 52.157 54.000 0.074 0.000 0.881 124 D CB 0.891 41.738 40.800 0.078 0.000 1.143 124 D HN -0.072 nan 8.370 nan 0.000 0.473 125 P HA -0.158 nan 4.420 nan 0.000 0.216 125 P C 0.767 178.077 177.300 0.018 0.000 1.153 125 P CA 1.008 64.127 63.100 0.031 0.000 0.858 125 P CB 0.258 31.971 31.700 0.021 0.000 0.789 126 E N -0.587 119.619 120.200 0.012 0.000 2.170 126 E HA -0.072 4.278 4.350 0.002 0.000 0.191 126 E C 1.950 178.536 176.600 -0.022 0.000 0.981 126 E CA 0.688 57.085 56.400 -0.006 0.000 0.830 126 E CB -0.448 29.249 29.700 -0.005 0.000 0.775 126 E HN 0.425 nan 8.360 nan 0.000 0.470 127 E N 0.738 120.934 120.200 -0.006 0.000 2.051 127 E HA -0.175 4.176 4.350 0.002 0.000 0.192 127 E C 2.205 178.729 176.600 -0.126 0.000 0.991 127 E CA 0.850 57.222 56.400 -0.046 0.000 0.799 127 E CB -0.047 29.684 29.700 0.052 0.000 0.748 127 E HN 0.043 nan 8.360 nan 0.000 0.449 128 R N 0.998 121.477 120.500 -0.035 0.000 2.073 128 R HA -0.127 4.214 4.340 0.002 0.000 0.234 128 R C 2.461 178.724 176.300 -0.060 0.000 1.134 128 R CA 1.366 57.444 56.100 -0.036 0.000 0.952 128 R CB -0.046 30.290 30.300 0.060 0.000 0.850 128 R HN -0.018 nan 8.270 nan 0.000 0.433 129 R N 0.319 120.797 120.500 -0.036 0.000 2.073 129 R HA -0.173 4.168 4.340 0.002 0.000 0.234 129 R C 2.223 178.490 176.300 -0.056 0.000 1.134 129 R CA 2.036 58.117 56.100 -0.032 0.000 0.952 129 R CB -0.107 30.182 30.300 -0.019 0.000 0.850 129 R HN 0.400 nan 8.270 nan 0.000 0.433 130 Q N -0.401 119.352 119.800 -0.079 0.000 2.084 130 Q HA -0.164 4.177 4.340 0.002 0.000 0.202 130 Q C 2.247 178.172 176.000 -0.126 0.000 0.978 130 Q CA 1.623 57.367 55.803 -0.097 0.000 0.844 130 Q CB 0.002 28.679 28.738 -0.102 0.000 0.898 130 Q HN 0.328 nan 8.270 nan 0.000 0.426 131 R N 0.134 120.527 120.500 -0.177 0.000 2.075 131 R HA -0.052 4.289 4.340 0.002 0.000 0.232 131 R C 2.415 178.656 176.300 -0.098 0.000 1.126 131 R CA 0.842 56.825 56.100 -0.196 0.000 0.963 131 R CB -0.193 29.866 30.300 -0.401 0.000 0.858 131 R HN 0.088 nan 8.270 nan 0.000 0.435 132 R N 1.753 122.211 120.500 -0.070 0.000 2.083 132 R HA -0.177 4.164 4.340 0.002 0.000 0.237 132 R C 1.507 177.802 176.300 -0.008 0.000 1.137 132 R CA 1.882 57.973 56.100 -0.014 0.000 0.951 132 R CB -0.133 30.168 30.300 0.001 0.000 0.851 132 R HN 0.332 nan 8.270 nan 0.000 0.434 133 E N -0.086 120.099 120.200 -0.026 0.000 2.110 133 E HA -0.154 4.197 4.350 0.002 0.000 0.193 133 E C 1.978 178.564 176.600 -0.024 0.000 0.988 133 E CA 1.306 57.697 56.400 -0.016 0.000 0.804 133 E CB -0.128 29.557 29.700 -0.026 0.000 0.745 133 E HN 0.480 nan 8.360 nan 0.000 0.458 134 A N 0.789 123.570 122.820 -0.065 0.000 1.873 134 A HA -0.136 4.185 4.320 0.002 0.000 0.215 134 A C 2.487 180.051 177.584 -0.032 0.000 1.186 134 A CA 1.115 53.097 52.037 -0.092 0.000 0.616 134 A CB -0.617 18.294 19.000 -0.147 0.000 0.823 134 A HN 0.120 nan 8.150 nan 0.000 0.442 135 V N 0.423 120.327 119.914 -0.017 0.000 2.358 135 V HA -0.207 3.914 4.120 0.002 0.000 0.246 135 V C 2.533 178.629 176.094 0.005 0.000 1.047 135 V CA 2.071 64.368 62.300 -0.005 0.000 1.035 135 V CB -0.703 31.164 31.823 0.074 0.000 0.658 135 V HN 0.540 nan 8.190 nan 0.000 0.452 136 E N 0.236 120.452 120.200 0.028 0.000 2.110 136 E HA -0.234 4.117 4.350 0.002 0.000 0.193 136 E C 2.231 178.843 176.600 0.020 0.000 0.988 136 E CA 1.164 57.588 56.400 0.040 0.000 0.804 136 E CB -0.207 29.526 29.700 0.055 0.000 0.745 136 E HN 0.606 nan 8.360 nan 0.000 0.458 137 K N 0.398 120.814 120.400 0.027 0.000 2.026 137 K HA -0.139 4.182 4.320 0.002 0.000 0.208 137 K C 2.237 178.740 176.600 -0.161 0.000 1.048 137 K CA 0.947 57.233 56.287 -0.002 0.000 0.929 137 K CB -0.223 32.386 32.500 0.183 0.000 0.713 137 K HN 0.002 nan 8.250 nan 0.000 0.439 138 I N 1.475 121.975 120.570 -0.118 0.000 2.315 138 I HA -0.211 3.960 4.170 0.002 0.000 0.248 138 I C 1.779 177.803 176.117 -0.154 0.000 1.117 138 I CA 1.246 62.394 61.300 -0.254 0.000 1.404 138 I CB -0.050 37.747 38.000 -0.337 0.000 1.071 138 I HN 0.109 nan 8.210 nan 0.000 0.419 139 L N -0.228 120.952 121.223 -0.072 0.000 2.017 139 L HA -0.212 4.129 4.340 0.002 0.000 0.208 139 L C 2.097 178.976 176.870 0.016 0.000 1.073 139 L CA 1.405 56.271 54.840 0.044 0.000 0.745 139 L CB -0.914 41.204 42.059 0.099 0.000 0.894 139 L HN 0.190 nan 8.230 nan 0.000 0.432 140 D N 0.228 120.595 120.400 -0.055 0.000 2.144 140 D HA -0.132 4.509 4.640 0.002 0.000 0.199 140 D C 2.268 178.445 176.300 -0.205 0.000 0.984 140 D CA 1.145 55.104 54.000 -0.068 0.000 0.834 140 D CB -0.073 40.733 40.800 0.009 0.000 0.955 140 D HN 0.288 nan 8.370 nan 0.000 0.465 141 I N 0.906 121.215 120.570 -0.436 0.000 2.226 141 I HA -0.245 3.925 4.170 0.002 0.000 0.245 141 I C 2.190 178.239 176.117 -0.114 0.000 1.100 141 I CA 0.816 61.868 61.300 -0.413 0.000 1.374 141 I CB -0.220 37.479 38.000 -0.502 0.000 1.057 141 I HN 0.031 nan 8.210 nan 0.000 0.413 142 N N 0.687 119.373 118.700 -0.024 0.000 2.069 142 N HA -0.213 4.528 4.740 0.002 0.000 0.191 142 N C 1.929 177.475 175.510 0.060 0.000 1.031 142 N CA 1.369 54.470 53.050 0.086 0.000 0.852 142 N CB -0.210 38.443 38.487 0.277 0.000 1.018 142 N HN 0.185 nan 8.380 nan 0.000 0.423 143 L N 1.956 123.214 121.223 0.058 0.000 2.083 143 L HA -0.140 4.201 4.340 0.002 0.000 0.209 143 L C 1.963 178.860 176.870 0.046 0.000 1.083 143 L CA 1.751 56.619 54.840 0.047 0.000 0.752 143 L CB -0.760 41.329 42.059 0.050 0.000 0.899 143 L HN 0.070 nan 8.230 nan 0.000 0.433 144 D N -0.352 120.081 120.400 0.056 0.000 2.084 144 D HA -0.201 4.440 4.640 0.002 0.000 0.194 144 D C 2.111 178.453 176.300 0.070 0.000 0.990 144 D CA 1.677 55.732 54.000 0.092 0.000 0.826 144 D CB 0.027 40.925 40.800 0.163 0.000 0.971 144 D HN 0.312 nan 8.370 nan 0.000 0.453 145 I N 0.541 121.139 120.570 0.046 0.000 2.252 145 I HA -0.182 3.989 4.170 0.002 0.000 0.245 145 I C 2.632 178.753 176.117 0.008 0.000 1.102 145 I CA 0.716 62.033 61.300 0.028 0.000 1.385 145 I CB -1.040 36.964 38.000 0.007 0.000 1.064 145 I HN 0.168 nan 8.210 nan 0.000 0.414 146 M N 0.201 119.808 119.600 0.011 0.000 2.117 146 M HA -0.170 4.311 4.480 0.002 0.000 0.262 146 M C 2.456 178.821 176.300 0.108 0.000 1.065 146 M CA 1.555 56.870 55.300 0.025 0.000 1.114 146 M CB -0.400 32.224 32.600 0.040 0.000 1.361 146 M HN 0.120 nan 8.290 nan 0.000 0.408 147 S N 0.674 116.426 115.700 0.087 0.000 2.368 147 S HA -0.083 4.388 4.470 0.002 0.000 0.225 147 S C 2.067 176.741 174.600 0.124 0.000 1.030 147 S CA 1.320 59.575 58.200 0.092 0.000 0.999 147 S CB -0.370 62.850 63.200 0.034 0.000 0.844 147 S HN 0.570 nan 8.310 nan 0.000 0.459 148 A N 1.244 124.110 122.820 0.077 0.000 2.019 148 A HA -0.054 4.267 4.320 0.002 0.000 0.219 148 A C 2.224 179.825 177.584 0.028 0.000 1.164 148 A CA 1.583 53.658 52.037 0.062 0.000 0.644 148 A CB -0.674 18.358 19.000 0.055 0.000 0.805 148 A HN 0.437 nan 8.150 nan 0.000 0.449 149 S N -1.358 114.304 115.700 -0.063 0.000 2.419 149 S HA -0.139 4.332 4.470 0.002 0.000 0.233 149 S C 1.552 176.014 174.600 -0.230 0.000 1.016 149 S CA 1.226 59.203 58.200 -0.372 0.000 0.974 149 S CB -0.533 62.210 63.200 -0.761 0.000 0.786 149 S HN 0.737 nan 8.310 nan 0.000 0.492 150 Y N 1.304 121.552 120.300 -0.087 0.000 2.509 150 Y HA 0.076 4.627 4.550 0.001 0.000 0.293 150 Y C 2.431 178.347 175.900 0.026 0.000 1.133 150 Y CA 0.592 58.687 58.100 -0.007 0.000 1.283 150 Y CB 0.027 38.486 38.460 -0.001 0.000 1.001 150 Y HN 0.121 nan 8.280 nan 0.000 0.555 151 R N -0.460 120.134 120.500 0.157 0.000 2.237 151 R HA 0.137 4.478 4.340 0.002 0.000 0.195 151 R C 0.133 176.488 176.300 0.092 0.000 0.956 151 R CA 0.437 56.603 56.100 0.111 0.000 1.029 151 R CB 0.391 30.744 30.300 0.088 0.000 0.972 151 R HN 0.320 nan 8.270 nan 0.000 0.493 152 E N 0.000 120.262 120.200 0.104 0.000 2.725 152 E HA 0.000 4.351 4.350 0.002 0.000 0.291 152 E CA 0.000 56.464 56.400 0.107 0.000 0.976 152 E CB 0.000 29.756 29.700 0.093 0.000 0.812 152 E HN 0.000 nan 8.360 nan 0.000 0.440