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 3ehx_1_A DATA FIRST_RESID 106 DATA SEQUENCE GPVWRKHYIT YRINNYTPDM NREDVDYAIR KAFQVWSNVT PLKFSKINTG DATA SEQUENCE MADILVVFAR GAHGDDHAFD GKGGILAHAF GPGSGIGGDA HFDEDEFWTT DATA SEQUENCE HSGGTNLFLT AVHEIGHSLG LGHSSDPKAV MFPTYKYVDI NTFRLSADDI DATA SEQUENCE RGIQSLYG 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 106 G HA2 0.000 nan 3.960 nan 0.000 0.244 106 G HA3 0.000 3.966 3.960 0.010 0.000 0.244 106 G C 0.000 174.818 174.900 -0.136 0.000 0.946 106 G CA 0.000 45.038 45.100 -0.104 0.000 0.502 107 P HA 0.532 nan 4.420 nan 0.000 0.272 107 P C -0.190 176.960 177.300 -0.249 0.000 1.223 107 P CA -0.180 62.798 63.100 -0.203 0.000 0.784 107 P CB 1.396 32.956 31.700 -0.233 0.000 0.923 108 V N -2.620 117.132 119.914 -0.270 0.000 3.078 108 V HA 0.521 4.648 4.120 0.010 0.000 0.311 108 V C -0.861 175.119 176.094 -0.191 0.000 1.138 108 V CA -1.438 60.707 62.300 -0.259 0.000 1.007 108 V CB 1.389 32.941 31.823 -0.450 0.000 1.045 108 V HN 0.523 nan 8.190 nan 0.000 0.432 109 W N 1.180 122.612 121.300 0.219 0.000 2.251 109 W HA 0.524 5.189 4.660 0.009 0.000 0.327 109 W C 1.212 177.804 176.519 0.120 0.000 1.361 109 W CA -0.306 57.144 57.345 0.176 0.000 1.234 109 W CB 0.529 30.111 29.460 0.204 0.000 1.212 109 W HN 0.490 nan 8.180 nan 0.000 0.557 110 R N 3.069 123.715 120.500 0.243 0.000 2.978 110 R HA 0.104 4.450 4.340 0.010 0.000 0.298 110 R C -0.222 176.090 176.300 0.020 0.000 1.296 110 R CA -0.097 56.056 56.100 0.089 0.000 1.181 110 R CB -0.250 30.074 30.300 0.040 0.000 1.348 110 R HN 0.446 nan 8.270 nan 0.000 0.585 111 K N -1.963 118.449 120.400 0.020 0.000 2.575 111 K HA 0.269 4.595 4.320 0.010 0.000 0.279 111 K C -0.431 176.070 176.600 -0.165 0.000 0.969 111 K CA -0.971 55.257 56.287 -0.098 0.000 0.868 111 K CB 1.170 33.696 32.500 0.043 0.000 1.457 111 K HN -0.140 nan 8.250 nan 0.000 0.426 112 H N 0.070 119.132 119.070 -0.014 0.000 2.553 112 H HA 0.129 4.692 4.556 0.010 0.000 0.276 112 H C -0.323 174.778 175.328 -0.379 0.000 0.979 112 H CA 0.505 56.428 56.048 -0.208 0.000 1.268 112 H CB 0.209 29.809 29.762 -0.269 0.000 1.450 112 H HN 0.436 nan 8.280 nan 0.000 0.527 113 Y N 1.616 121.891 120.300 -0.042 0.000 2.404 113 Y HA 0.241 4.797 4.550 0.010 0.000 0.344 113 Y C 0.238 176.031 175.900 -0.179 0.000 0.970 113 Y CA -0.391 57.638 58.100 -0.118 0.000 1.180 113 Y CB 0.884 39.303 38.460 -0.068 0.000 1.138 113 Y HN -0.094 nan 8.280 nan 0.000 0.510 114 I N 3.513 123.992 120.570 -0.152 0.000 2.441 114 I HA 0.334 4.511 4.170 0.010 0.000 0.295 114 I C 0.151 176.220 176.117 -0.079 0.000 0.994 114 I CA -0.697 60.476 61.300 -0.211 0.000 1.144 114 I CB 1.834 39.641 38.000 -0.322 0.000 1.314 114 I HN 0.502 nan 8.210 nan 0.000 0.445 115 T N 3.304 117.791 114.554 -0.111 0.000 2.888 115 T HA 0.744 5.100 4.350 0.010 0.000 0.284 115 T C -0.672 174.001 174.700 -0.044 0.000 1.017 115 T CA -0.572 61.478 62.100 -0.082 0.000 1.022 115 T CB 1.863 70.675 68.868 -0.093 0.000 1.013 115 T HN 0.522 nan 8.240 nan 0.000 0.465 116 Y N -0.259 119.912 120.300 -0.215 0.000 2.634 116 Y HA 0.856 5.414 4.550 0.013 0.000 0.340 116 Y C -0.531 175.329 175.900 -0.066 0.000 1.058 116 Y CA -1.642 56.362 58.100 -0.161 0.000 1.081 116 Y CB 1.826 40.111 38.460 -0.293 0.000 1.295 116 Y HN 0.933 nan 8.280 nan 0.000 0.487 117 R N 2.240 122.811 120.500 0.119 0.000 2.548 117 R HA 0.545 4.892 4.340 0.010 0.000 0.280 117 R C -2.092 174.282 176.300 0.124 0.000 1.061 117 R CA -0.665 55.457 56.100 0.037 0.000 0.915 117 R CB 1.560 31.875 30.300 0.024 0.000 1.210 117 R HN 0.935 nan 8.270 nan 0.000 0.442 118 I N 4.564 125.179 120.570 0.076 0.000 2.291 118 I HA 0.040 4.216 4.170 0.010 0.000 0.292 118 I C 1.120 177.218 176.117 -0.030 0.000 1.064 118 I CA -0.269 61.020 61.300 -0.019 0.000 1.269 118 I CB 1.177 39.060 38.000 -0.194 0.000 1.418 118 I HN 0.739 nan 8.210 nan 0.000 0.485 119 N N 5.746 124.452 118.700 0.009 0.000 2.120 119 N HA -0.155 4.591 4.740 0.010 0.000 0.188 119 N C 0.153 175.700 175.510 0.062 0.000 1.024 119 N CA 1.381 54.458 53.050 0.045 0.000 0.852 119 N CB 0.262 38.782 38.487 0.055 0.000 1.003 119 N HN 0.803 nan 8.380 nan 0.000 0.424 120 N N -2.447 116.273 118.700 0.035 0.000 2.927 120 N HA 0.071 4.818 4.740 0.010 0.000 0.248 120 N C -1.866 173.663 175.510 0.031 0.000 1.443 120 N CA -0.587 52.534 53.050 0.118 0.000 0.870 120 N CB 0.479 39.056 38.487 0.150 0.000 1.444 120 N HN -0.022 nan 8.380 nan 0.000 0.519 121 Y N -0.288 120.036 120.300 0.041 0.000 2.393 121 Y HA 0.353 4.912 4.550 0.014 0.000 0.341 121 Y C 1.009 176.685 175.900 -0.374 0.000 0.988 121 Y CA -0.647 57.366 58.100 -0.145 0.000 1.078 121 Y CB 2.035 40.436 38.460 -0.099 0.000 1.203 121 Y HN 0.577 nan 8.280 nan 0.000 0.453 122 T N 5.264 119.296 114.554 -0.871 0.000 2.928 122 T HA 0.051 4.407 4.350 0.010 0.000 0.305 122 T C -1.394 173.166 174.700 -0.234 0.000 1.035 122 T CA -1.251 60.437 62.100 -0.686 0.000 1.145 122 T CB 0.564 68.827 68.868 -1.008 0.000 0.963 122 T HN 0.515 nan 8.240 nan 0.000 0.545 123 P HA 0.073 nan 4.420 nan 0.000 0.242 123 P C 0.360 177.672 177.300 0.020 0.000 1.197 123 P CA 0.375 63.470 63.100 -0.009 0.000 0.765 123 P CB 0.278 31.999 31.700 0.034 0.000 0.936 124 D N -0.539 119.855 120.400 -0.011 0.000 2.269 124 D HA 0.049 4.695 4.640 0.010 0.000 0.208 124 D C 1.121 177.353 176.300 -0.114 0.000 0.963 124 D CA 1.094 55.087 54.000 -0.013 0.000 0.864 124 D CB -0.014 40.656 40.800 -0.217 0.000 0.936 124 D HN 0.291 nan 8.370 nan 0.000 0.505 125 M N -0.039 119.499 119.600 -0.102 0.000 2.690 125 M HA 0.255 4.741 4.480 0.010 0.000 0.302 125 M C -0.465 175.818 176.300 -0.028 0.000 1.234 125 M CA -0.933 54.322 55.300 -0.074 0.000 0.853 125 M CB 2.069 34.615 32.600 -0.090 0.000 1.748 125 M HN -0.338 nan 8.290 nan 0.000 0.469 126 N N 1.488 120.184 118.700 -0.007 0.000 2.454 126 N HA 0.072 4.818 4.740 0.010 0.000 0.254 126 N C 0.561 176.064 175.510 -0.012 0.000 1.228 126 N CA 0.076 53.120 53.050 -0.011 0.000 0.900 126 N CB 0.823 39.311 38.487 0.001 0.000 1.089 126 N HN 0.513 nan 8.380 nan 0.000 0.449 127 R N 1.925 122.384 120.500 -0.070 0.000 2.091 127 R HA -0.178 4.169 4.340 0.010 0.000 0.238 127 R C 1.696 177.990 176.300 -0.009 0.000 1.136 127 R CA 1.349 57.363 56.100 -0.143 0.000 0.959 127 R CB -0.378 29.695 30.300 -0.379 0.000 0.856 127 R HN 0.770 nan 8.270 nan 0.000 0.437 128 E N 0.662 120.856 120.200 -0.009 0.000 2.204 128 E HA -0.161 4.195 4.350 0.010 0.000 0.194 128 E C 0.711 177.376 176.600 0.108 0.000 0.989 128 E CA 1.164 57.590 56.400 0.043 0.000 0.824 128 E CB -0.094 29.606 29.700 0.001 0.000 0.756 128 E HN 0.186 nan 8.360 nan 0.000 0.477 129 D N 1.155 121.610 120.400 0.092 0.000 2.149 129 D HA -0.072 4.574 4.640 0.010 0.000 0.201 129 D C 2.211 178.605 176.300 0.157 0.000 0.972 129 D CA 0.851 54.928 54.000 0.129 0.000 0.835 129 D CB -0.041 40.805 40.800 0.078 0.000 0.966 129 D HN 0.097 nan 8.370 nan 0.000 0.476 130 V N 1.588 121.592 119.914 0.150 0.000 2.287 130 V HA -0.238 3.888 4.120 0.010 0.000 0.248 130 V C 1.930 178.146 176.094 0.202 0.000 1.053 130 V CA 1.787 64.182 62.300 0.159 0.000 1.027 130 V CB -0.433 31.529 31.823 0.232 0.000 0.646 130 V HN 0.058 nan 8.190 nan 0.000 0.447 131 D N -1.251 119.328 120.400 0.299 0.000 2.123 131 D HA -0.217 4.429 4.640 0.010 0.000 0.196 131 D C 1.928 178.397 176.300 0.282 0.000 0.992 131 D CA 1.736 55.919 54.000 0.304 0.000 0.833 131 D CB -0.285 40.686 40.800 0.286 0.000 0.954 131 D HN 0.620 nan 8.370 nan 0.000 0.455 132 Y N 0.923 121.295 120.300 0.120 0.000 2.220 132 Y HA -0.108 4.449 4.550 0.012 0.000 0.291 132 Y C 2.311 178.268 175.900 0.095 0.000 1.129 132 Y CA 1.451 59.608 58.100 0.095 0.000 1.161 132 Y CB -0.038 38.456 38.460 0.055 0.000 0.997 132 Y HN -0.049 nan 8.280 nan 0.000 0.522 133 A N 0.628 123.498 122.820 0.083 0.000 1.883 133 A HA -0.210 4.116 4.320 0.010 0.000 0.217 133 A C 2.065 179.656 177.584 0.012 0.000 1.186 133 A CA 1.999 54.064 52.037 0.047 0.000 0.624 133 A CB -0.894 18.153 19.000 0.078 0.000 0.822 133 A HN 0.521 nan 8.150 nan 0.000 0.444 134 I N -0.709 119.844 120.570 -0.027 0.000 2.286 134 I HA -0.156 4.020 4.170 0.010 0.000 0.245 134 I C 2.544 178.645 176.117 -0.027 0.000 1.104 134 I CA 1.600 62.832 61.300 -0.113 0.000 1.397 134 I CB -1.216 36.751 38.000 -0.054 0.000 1.072 134 I HN 0.466 nan 8.210 nan 0.000 0.417 135 R N 1.362 121.925 120.500 0.105 0.000 2.080 135 R HA -0.189 4.157 4.340 0.010 0.000 0.236 135 R C 2.312 178.641 176.300 0.048 0.000 1.137 135 R CA 1.503 57.703 56.100 0.167 0.000 0.943 135 R CB 0.003 30.421 30.300 0.197 0.000 0.846 135 R HN 0.113 nan 8.270 nan 0.000 0.431 136 K N 0.191 120.521 120.400 -0.118 0.000 2.103 136 K HA -0.103 4.224 4.320 0.010 0.000 0.207 136 K C 1.968 178.649 176.600 0.136 0.000 1.048 136 K CA 1.409 57.645 56.287 -0.085 0.000 0.930 136 K CB -0.355 31.928 32.500 -0.361 0.000 0.716 136 K HN 0.331 nan 8.250 nan 0.000 0.444 137 A N 0.302 123.146 122.820 0.040 0.000 1.898 137 A HA -0.094 4.232 4.320 0.010 0.000 0.216 137 A C 2.126 179.529 177.584 -0.302 0.000 1.181 137 A CA 1.072 52.932 52.037 -0.294 0.000 0.620 137 A CB -0.699 17.990 19.000 -0.519 0.000 0.819 137 A HN 0.205 nan 8.150 nan 0.000 0.442 138 F N 0.193 119.982 119.950 -0.269 0.000 2.171 138 F HA -0.212 4.324 4.527 0.014 0.000 0.300 138 F C 2.772 178.545 175.800 -0.045 0.000 1.090 138 F CA 1.783 59.539 58.000 -0.407 0.000 1.293 138 F CB -0.328 38.241 39.000 -0.719 0.000 1.013 138 F HN 0.276 nan 8.300 nan 0.000 0.486 139 Q N -0.153 119.763 119.800 0.195 0.000 2.135 139 Q HA -0.193 4.153 4.340 0.010 0.000 0.204 139 Q C 2.376 178.448 176.000 0.120 0.000 0.981 139 Q CA 1.720 57.639 55.803 0.193 0.000 0.856 139 Q CB -0.548 28.266 28.738 0.127 0.000 0.902 139 Q HN 0.281 nan 8.270 nan 0.000 0.425 140 V N -0.319 119.589 119.914 -0.011 0.000 2.324 140 V HA -0.279 3.847 4.120 0.010 0.000 0.250 140 V C 1.564 177.535 176.094 -0.206 0.000 1.060 140 V CA 2.103 64.298 62.300 -0.176 0.000 1.042 140 V CB -0.571 31.011 31.823 -0.402 0.000 0.650 140 V HN 0.495 nan 8.190 nan 0.000 0.450 141 W N 0.051 121.422 121.300 0.118 0.000 2.523 141 W HA -0.053 4.613 4.660 0.011 0.000 0.278 141 W C 2.793 179.453 176.519 0.235 0.000 1.236 141 W CA 0.823 58.262 57.345 0.157 0.000 1.306 141 W CB -0.494 29.042 29.460 0.127 0.000 1.101 141 W HN 0.294 nan 8.180 nan 0.000 0.577 142 S N 0.172 116.205 115.700 0.555 0.000 2.474 142 S HA -0.150 4.326 4.470 0.010 0.000 0.235 142 S C 1.489 176.185 174.600 0.159 0.000 0.997 142 S CA 1.062 59.449 58.200 0.312 0.000 0.949 142 S CB -0.588 62.782 63.200 0.284 0.000 0.766 142 S HN 0.195 nan 8.310 nan 0.000 0.517 143 N N 1.877 120.667 118.700 0.150 0.000 2.289 143 N HA -0.038 4.708 4.740 0.010 0.000 0.184 143 N C 1.409 176.964 175.510 0.074 0.000 1.016 143 N CA 1.553 54.653 53.050 0.083 0.000 0.872 143 N CB -0.141 38.377 38.487 0.051 0.000 0.973 143 N HN 0.681 nan 8.380 nan 0.000 0.433 144 V N -3.336 116.647 119.914 0.115 0.000 3.166 144 V HA 0.396 4.523 4.120 0.010 0.000 0.332 144 V C 0.297 176.474 176.094 0.138 0.000 1.434 144 V CA -0.088 62.280 62.300 0.114 0.000 1.121 144 V CB -0.051 31.848 31.823 0.128 0.000 1.062 144 V HN 0.160 nan 8.190 nan 0.000 0.489 145 T N -3.421 111.203 114.554 0.116 0.000 2.778 145 T HA 0.657 5.014 4.350 0.010 0.000 0.293 145 T C -2.755 171.945 174.700 -0.000 0.000 1.144 145 T CA -1.078 61.076 62.100 0.090 0.000 1.010 145 T CB 1.472 70.385 68.868 0.075 0.000 1.325 145 T HN 0.004 nan 8.240 nan 0.000 0.515 146 P HA 0.344 nan 4.420 nan 0.000 0.253 146 P C -0.069 177.088 177.300 -0.238 0.000 1.260 146 P CA -0.148 62.850 63.100 -0.171 0.000 0.800 146 P CB -0.137 31.405 31.700 -0.263 0.000 1.162 147 L N 0.143 121.223 121.223 -0.238 0.000 2.439 147 L HA 0.224 4.571 4.340 0.010 0.000 0.269 147 L C 0.845 177.353 176.870 -0.604 0.000 1.179 147 L CA -0.027 54.533 54.840 -0.467 0.000 0.828 147 L CB 0.380 42.029 42.059 -0.684 0.000 1.106 147 L HN -0.219 nan 8.230 nan 0.000 0.467 148 K N 2.793 122.761 120.400 -0.719 0.000 2.345 148 K HA 0.529 4.856 4.320 0.010 0.000 0.255 148 K C -1.213 175.030 176.600 -0.594 0.000 0.934 148 K CA -0.435 55.528 56.287 -0.541 0.000 0.801 148 K CB 1.963 34.208 32.500 -0.426 0.000 1.137 148 K HN 0.173 nan 8.250 nan 0.000 0.424 149 F N 0.346 120.273 119.950 -0.039 0.000 2.482 149 F HA 0.415 4.950 4.527 0.012 0.000 0.331 149 F C 0.388 176.180 175.800 -0.013 0.000 1.115 149 F CA -0.552 57.396 58.000 -0.087 0.000 0.955 149 F CB 2.037 40.908 39.000 -0.215 0.000 1.136 149 F HN 0.186 nan 8.300 nan 0.000 0.452 150 S N 2.124 117.888 115.700 0.107 0.000 2.538 150 S HA 0.379 4.855 4.470 0.010 0.000 0.288 150 S C -0.848 173.536 174.600 -0.360 0.000 1.108 150 S CA -1.083 57.092 58.200 -0.041 0.000 0.971 150 S CB 1.908 65.091 63.200 -0.029 0.000 1.041 150 S HN 0.540 nan 8.310 nan 0.000 0.483 151 K N 3.570 123.632 120.400 -0.563 0.000 2.258 151 K HA 0.487 4.813 4.320 0.010 0.000 0.284 151 K C -0.507 175.852 176.600 -0.401 0.000 1.051 151 K CA -0.420 55.320 56.287 -0.910 0.000 0.923 151 K CB 0.179 32.232 32.500 -0.746 0.000 1.046 151 K HN 0.734 nan 8.250 nan 0.000 0.474 152 I N 1.121 121.494 120.570 -0.328 0.000 2.693 152 I HA 0.367 4.543 4.170 0.010 0.000 0.303 152 I C -0.442 175.610 176.117 -0.109 0.000 1.025 152 I CA -0.863 60.340 61.300 -0.163 0.000 1.086 152 I CB 2.188 40.116 38.000 -0.119 0.000 1.268 152 I HN 0.614 nan 8.210 nan 0.000 0.440 153 N N 1.257 119.924 118.700 -0.055 0.000 2.205 153 N HA 0.159 4.906 4.740 0.010 0.000 0.201 153 N C -0.248 175.263 175.510 0.002 0.000 1.128 153 N CA -0.054 52.989 53.050 -0.012 0.000 0.867 153 N CB 0.939 39.429 38.487 0.004 0.000 0.996 153 N HN 0.732 nan 8.380 nan 0.000 0.503 154 T N -0.695 113.853 114.554 -0.011 0.000 2.840 154 T HA 0.573 4.929 4.350 0.010 0.000 0.317 154 T C -0.407 174.290 174.700 -0.006 0.000 1.401 154 T CA 0.266 62.366 62.100 -0.001 0.000 1.028 154 T CB 1.185 70.053 68.868 0.001 0.000 1.317 154 T HN 0.328 nan 8.240 nan 0.000 0.495 155 G N 2.237 111.039 108.800 0.003 0.000 2.681 155 G HA2 -0.112 3.854 3.960 0.010 0.000 0.220 155 G HA3 -0.112 3.854 3.960 0.010 0.000 0.220 155 G C -0.345 174.560 174.900 0.008 0.000 1.353 155 G CA -0.031 45.070 45.100 0.003 0.000 0.872 155 G HN 0.948 nan 8.290 nan 0.000 0.557 156 M N 1.107 120.713 119.600 0.009 0.000 2.113 156 M HA 0.639 5.126 4.480 0.010 0.000 0.352 156 M C 0.590 176.897 176.300 0.011 0.000 1.170 156 M CA -0.077 55.234 55.300 0.019 0.000 1.053 156 M CB 0.731 33.346 32.600 0.026 0.000 1.601 156 M HN 1.531 nan 8.290 nan 0.000 0.459 157 A N 3.818 126.650 122.820 0.019 0.000 2.269 157 A HA 0.348 4.675 4.320 0.010 0.000 0.319 157 A C 0.404 178.002 177.584 0.023 0.000 1.110 157 A CA -0.688 51.352 52.037 0.006 0.000 0.847 157 A CB 0.531 19.542 19.000 0.018 0.000 1.161 157 A HN 0.926 nan 8.150 nan 0.000 0.497 158 D N 0.149 120.530 120.400 -0.032 0.000 2.084 158 D HA -0.059 4.587 4.640 0.010 0.000 0.194 158 D C 0.275 176.617 176.300 0.070 0.000 0.990 158 D CA 1.691 55.654 54.000 -0.062 0.000 0.826 158 D CB -0.027 40.495 40.800 -0.464 0.000 0.971 158 D HN 0.502 nan 8.370 nan 0.000 0.453 159 I N 1.790 122.403 120.570 0.072 0.000 2.359 159 I HA 0.131 4.308 4.170 0.010 0.000 0.284 159 I C -0.558 175.686 176.117 0.212 0.000 1.018 159 I CA -0.811 60.606 61.300 0.195 0.000 1.173 159 I CB 1.721 39.879 38.000 0.264 0.000 1.326 159 I HN -0.139 nan 8.210 nan 0.000 0.462 160 L N 8.461 129.801 121.223 0.194 0.000 2.305 160 L HA 0.424 4.770 4.340 0.010 0.000 0.281 160 L C -0.386 176.604 176.870 0.200 0.000 1.085 160 L CA -0.070 54.879 54.840 0.181 0.000 0.813 160 L CB 1.409 43.564 42.059 0.159 0.000 1.157 160 L HN 0.261 nan 8.230 nan 0.000 0.436 161 V N 6.237 126.249 119.914 0.164 0.000 2.370 161 V HA 0.527 4.654 4.120 0.010 0.000 0.279 161 V C -0.355 175.755 176.094 0.027 0.000 1.029 161 V CA -0.509 61.856 62.300 0.109 0.000 0.870 161 V CB 1.616 33.475 31.823 0.060 0.000 0.984 161 V HN 0.552 nan 8.190 nan 0.000 0.451 162 V N 5.535 125.454 119.914 0.009 0.000 2.656 162 V HA 0.541 4.668 4.120 0.010 0.000 0.307 162 V C -0.838 175.138 176.094 -0.197 0.000 1.051 162 V CA -0.677 61.589 62.300 -0.057 0.000 0.893 162 V CB 1.984 33.721 31.823 -0.145 0.000 0.999 162 V HN 0.650 nan 8.190 nan 0.000 0.426 163 F N 2.926 122.878 119.950 0.003 0.000 2.415 163 F HA 0.845 5.382 4.527 0.017 0.000 0.348 163 F C 0.493 176.314 175.800 0.034 0.000 1.119 163 F CA -0.171 57.843 58.000 0.025 0.000 1.069 163 F CB 1.844 40.828 39.000 -0.026 0.000 1.124 163 F HN 0.661 nan 8.300 nan 0.000 0.472 164 A N 3.929 126.874 122.820 0.208 0.000 2.612 164 A HA 0.906 5.233 4.320 0.010 0.000 0.293 164 A C -1.213 176.522 177.584 0.251 0.000 1.075 164 A CA -1.108 51.014 52.037 0.141 0.000 0.680 164 A CB 1.922 20.868 19.000 -0.090 0.000 1.279 164 A HN 0.828 nan 8.150 nan 0.000 0.411 165 R N 0.409 121.067 120.500 0.264 0.000 2.854 165 R HA 0.833 5.180 4.340 0.010 0.000 0.271 165 R C 0.625 177.145 176.300 0.366 0.000 0.994 165 R CA -0.201 56.095 56.100 0.327 0.000 0.945 165 R CB 0.972 31.399 30.300 0.212 0.000 1.194 165 R HN 2.462 nan 8.270 nan 0.000 0.476 166 G N 0.910 109.941 108.800 0.386 0.000 2.594 166 G HA2 -0.250 3.716 3.960 0.010 0.000 0.297 166 G HA3 -0.250 3.716 3.960 0.010 0.000 0.297 166 G C -0.084 175.009 174.900 0.321 0.000 1.273 166 G CA 0.053 45.329 45.100 0.293 0.000 0.974 166 G HN 1.099 nan 8.290 nan 0.000 0.552 167 A N 1.194 124.121 122.820 0.178 0.000 2.454 167 A HA 0.558 4.884 4.320 0.010 0.000 0.260 167 A C 0.797 178.465 177.584 0.139 0.000 1.106 167 A CA 1.024 53.108 52.037 0.078 0.000 0.780 167 A CB -0.223 18.794 19.000 0.029 0.000 1.044 167 A HN 1.789 nan 8.150 nan 0.000 0.498 168 H N 1.950 121.041 119.070 0.034 0.000 2.750 168 H HA 0.388 4.944 4.556 0.001 0.000 0.239 168 H C 0.708 176.065 175.328 0.049 0.000 1.210 168 H CA 0.132 56.208 56.048 0.046 0.000 0.936 168 H CB -0.426 29.367 29.762 0.052 0.000 2.074 168 H HN 1.484 nan 8.280 nan 0.000 0.622 169 G N 1.604 110.365 108.800 -0.065 0.000 2.141 169 G HA2 -0.279 3.687 3.960 0.010 0.000 0.242 169 G HA3 -0.279 3.687 3.960 0.010 0.000 0.242 169 G C -0.346 174.546 174.900 -0.013 0.000 0.982 169 G CA 0.458 45.550 45.100 -0.013 0.000 0.662 169 G HN 0.769 nan 8.290 nan 0.000 0.527 170 D N -1.291 119.049 120.400 -0.101 0.000 2.846 170 D HA 0.552 5.199 4.640 0.010 0.000 0.273 170 D C -0.135 176.141 176.300 -0.041 0.000 1.145 170 D CA -0.517 53.509 54.000 0.043 0.000 1.091 170 D CB -0.029 40.973 40.800 0.336 0.000 1.364 170 D HN -0.120 nan 8.370 nan 0.000 0.613 171 D N -1.974 118.471 120.400 0.075 0.000 2.525 171 D HA 0.185 4.831 4.640 0.010 0.000 0.229 171 D C -0.584 175.413 176.300 -0.505 0.000 1.202 171 D CA -0.115 53.785 54.000 -0.167 0.000 0.828 171 D CB 0.043 40.748 40.800 -0.157 0.000 1.008 171 D HN 0.272 nan 8.370 nan 0.000 0.493 172 H N 0.063 118.911 119.070 -0.370 0.000 2.616 172 H HA 0.390 4.913 4.556 -0.055 0.000 0.229 172 H C -0.047 174.948 175.328 -0.555 0.000 1.418 172 H CA -0.613 55.103 56.048 -0.552 0.000 1.248 172 H CB 0.365 29.493 29.762 -1.058 0.000 1.822 172 H HN 0.067 nan 8.280 nan 0.000 0.522 173 A N 1.222 123.863 122.820 -0.299 0.000 2.587 173 A HA 0.127 4.453 4.320 0.010 0.000 0.233 173 A C 0.050 177.626 177.584 -0.014 0.000 1.049 173 A CA 0.378 52.320 52.037 -0.159 0.000 0.754 173 A CB -0.085 18.875 19.000 -0.066 0.000 0.977 173 A HN 0.427 nan 8.150 nan 0.000 0.509 174 F N 0.160 120.277 119.950 0.279 0.000 2.375 174 F HA 0.312 4.834 4.527 -0.010 0.000 0.313 174 F C 1.098 176.969 175.800 0.117 0.000 1.176 174 F CA -0.133 57.986 58.000 0.197 0.000 1.142 174 F CB 1.145 40.267 39.000 0.203 0.000 1.275 174 F HN 0.707 nan 8.300 nan 0.000 0.544 175 D N -0.178 120.414 120.400 0.320 0.000 2.650 175 D HA 0.345 4.991 4.640 0.010 0.000 0.265 175 D C 0.402 176.770 176.300 0.113 0.000 1.339 175 D CA 0.047 54.148 54.000 0.167 0.000 0.816 175 D CB 0.136 41.014 40.800 0.130 0.000 1.091 175 D HN 0.779 nan 8.370 nan 0.000 0.483 176 G N 1.095 109.967 108.800 0.119 0.000 2.741 176 G HA2 -0.276 3.690 3.960 0.010 0.000 0.222 176 G HA3 -0.276 3.690 3.960 0.010 0.000 0.222 176 G C -0.421 174.490 174.900 0.019 0.000 1.364 176 G CA -0.452 44.687 45.100 0.065 0.000 0.866 176 G HN 0.538 nan 8.290 nan 0.000 0.555 177 K N 0.744 121.140 120.400 -0.006 0.000 2.448 177 K HA 0.495 4.821 4.320 0.010 0.000 0.278 177 K C 1.138 177.709 176.600 -0.048 0.000 1.009 177 K CA 1.271 57.529 56.287 -0.048 0.000 0.995 177 K CB -0.120 32.350 32.500 -0.049 0.000 0.917 177 K HN 2.554 nan 8.250 nan 0.000 0.481 178 G N 2.290 111.040 108.800 -0.084 0.000 2.698 178 G HA2 0.084 4.050 3.960 0.010 0.000 0.225 178 G HA3 0.084 4.050 3.960 0.010 0.000 0.225 178 G C 0.498 175.375 174.900 -0.038 0.000 1.345 178 G CA -0.442 44.617 45.100 -0.069 0.000 0.871 178 G HN 1.406 nan 8.290 nan 0.000 0.540 179 G N -0.669 108.120 108.800 -0.018 0.000 2.596 179 G HA2 -0.088 3.878 3.960 0.010 0.000 0.304 179 G HA3 -0.088 3.878 3.960 0.010 0.000 0.304 179 G C 0.558 175.466 174.900 0.013 0.000 1.189 179 G CA 0.800 45.906 45.100 0.009 0.000 0.986 179 G HN 1.832 nan 8.290 nan 0.000 0.548 180 I N 2.600 123.204 120.570 0.057 0.000 2.556 180 I HA 0.235 4.411 4.170 0.010 0.000 0.284 180 I C 1.711 177.846 176.117 0.029 0.000 1.114 180 I CA 0.304 61.663 61.300 0.099 0.000 1.418 180 I CB 0.727 38.868 38.000 0.235 0.000 1.394 180 I HN 0.470 nan 8.210 nan 0.000 0.552 181 L N 5.067 126.296 121.223 0.010 0.000 2.470 181 L HA 0.421 4.767 4.340 0.010 0.000 0.219 181 L C 0.740 177.609 176.870 -0.001 0.000 1.071 181 L CA 0.248 55.074 54.840 -0.024 0.000 0.850 181 L CB -0.034 42.015 42.059 -0.016 0.000 1.040 181 L HN 0.763 nan 8.230 nan 0.000 0.475 182 A N -0.654 122.183 122.820 0.029 0.000 2.544 182 A HA 0.627 4.954 4.320 0.010 0.000 0.291 182 A C -1.690 176.000 177.584 0.176 0.000 1.055 182 A CA -0.521 51.482 52.037 -0.056 0.000 0.651 182 A CB 0.920 19.664 19.000 -0.426 0.000 1.296 182 A HN 0.403 nan 8.150 nan 0.000 0.431 183 H N -1.588 117.452 119.070 -0.051 0.000 3.014 183 H HA 0.929 5.490 4.556 0.008 0.000 0.337 183 H C -0.823 174.247 175.328 -0.430 0.000 1.320 183 H CA -0.422 55.504 56.048 -0.204 0.000 1.128 183 H CB 1.380 31.000 29.762 -0.236 0.000 1.862 183 H HN 1.871 nan 8.280 nan 0.000 0.536 184 A N 1.125 123.621 122.820 -0.541 0.000 2.572 184 A HA 0.619 4.945 4.320 0.010 0.000 0.295 184 A C -1.907 175.353 177.584 -0.539 0.000 1.072 184 A CA -0.822 50.884 52.037 -0.553 0.000 0.691 184 A CB 1.122 19.980 19.000 -0.237 0.000 1.291 184 A HN 0.432 nan 8.150 nan 0.000 0.404 185 F N 0.929 120.738 119.950 -0.234 0.000 2.425 185 F HA 0.571 5.134 4.527 0.060 0.000 0.331 185 F C 1.354 177.086 175.800 -0.114 0.000 1.085 185 F CA 0.194 58.085 58.000 -0.182 0.000 1.028 185 F CB 1.723 40.626 39.000 -0.162 0.000 1.177 185 F HN 0.774 nan 8.300 nan 0.000 0.487 186 G N 1.829 110.663 108.800 0.056 0.000 2.636 186 G HA2 0.342 4.308 3.960 0.010 0.000 0.246 186 G HA3 0.342 4.308 3.960 0.010 0.000 0.246 186 G C -2.739 172.084 174.900 -0.128 0.000 1.216 186 G CA -1.262 43.814 45.100 -0.041 0.000 0.854 186 G HN 0.326 nan 8.290 nan 0.000 0.572 187 P HA 0.330 nan 4.420 nan 0.000 0.264 187 P C 0.563 177.455 177.300 -0.680 0.000 1.183 187 P CA 1.085 63.619 63.100 -0.944 0.000 0.763 187 P CB 0.915 31.832 31.700 -1.306 0.000 0.807 188 G N 0.859 109.232 108.800 -0.711 0.000 2.337 188 G HA2 0.333 4.299 3.960 0.010 0.000 0.298 188 G HA3 0.333 4.299 3.960 0.010 0.000 0.298 188 G C -0.771 174.085 174.900 -0.073 0.000 1.335 188 G CA -0.343 44.572 45.100 -0.309 0.000 0.875 188 G HN 0.549 nan 8.290 nan 0.000 0.579 189 S N -0.386 115.298 115.700 -0.026 0.000 2.589 189 S HA 0.621 5.098 4.470 0.010 0.000 0.265 189 S C 1.584 176.188 174.600 0.006 0.000 1.342 189 S CA 1.123 59.342 58.200 0.032 0.000 1.005 189 S CB 0.972 64.177 63.200 0.009 0.000 0.909 189 S HN 2.835 nan 8.310 nan 0.000 0.555 190 G N 1.873 110.688 108.800 0.025 0.000 2.565 190 G HA2 -0.354 3.613 3.960 0.010 0.000 0.295 190 G HA3 -0.354 3.613 3.960 0.010 0.000 0.295 190 G C 0.602 175.480 174.900 -0.036 0.000 1.165 190 G CA 0.756 45.848 45.100 -0.014 0.000 0.977 190 G HN 1.726 nan 8.290 nan 0.000 0.546 191 I N 1.759 122.235 120.570 -0.157 0.000 3.001 191 I HA 0.414 4.590 4.170 0.010 0.000 0.268 191 I C 1.791 177.733 176.117 -0.292 0.000 1.267 191 I CA 0.730 61.852 61.300 -0.298 0.000 1.472 191 I CB -1.224 36.393 38.000 -0.639 0.000 1.089 191 I HN 0.976 nan 8.210 nan 0.000 0.468 192 G N 0.813 109.521 108.800 -0.153 0.000 2.321 192 G HA2 0.329 4.295 3.960 0.010 0.000 0.237 192 G HA3 0.329 4.295 3.960 0.010 0.000 0.237 192 G C 1.110 176.130 174.900 0.201 0.000 1.282 192 G CA 0.202 45.294 45.100 -0.015 0.000 0.886 192 G HN 1.037 nan 8.290 nan 0.000 0.528 193 G N 2.092 111.059 108.800 0.277 0.000 2.284 193 G HA2 -0.266 3.701 3.960 0.010 0.000 0.247 193 G HA3 -0.266 3.701 3.960 0.010 0.000 0.247 193 G C 0.285 175.368 174.900 0.304 0.000 1.012 193 G CA 0.437 45.821 45.100 0.472 0.000 0.618 193 G HN 0.817 nan 8.290 nan 0.000 0.521 194 D N 1.216 121.774 120.400 0.264 0.000 2.372 194 D HA 0.608 5.254 4.640 0.010 0.000 0.243 194 D C 0.465 176.783 176.300 0.030 0.000 1.121 194 D CA 1.088 55.209 54.000 0.202 0.000 0.898 194 D CB 1.392 42.328 40.800 0.226 0.000 1.202 194 D HN 0.903 nan 8.370 nan 0.000 0.428 195 A N 2.491 125.308 122.820 -0.005 0.000 2.335 195 A HA 0.453 4.780 4.320 0.010 0.000 0.304 195 A C -1.014 176.490 177.584 -0.134 0.000 1.118 195 A CA -0.648 51.255 52.037 -0.223 0.000 0.757 195 A CB 0.566 19.494 19.000 -0.121 0.000 1.188 195 A HN 0.665 nan 8.150 nan 0.000 0.460 196 H N 0.970 119.696 119.070 -0.574 0.000 2.469 196 H HA 0.570 5.136 4.556 0.016 0.000 0.342 196 H C -1.499 173.485 175.328 -0.574 0.000 1.115 196 H CA -0.482 55.326 56.048 -0.399 0.000 1.204 196 H CB 1.802 31.389 29.762 -0.291 0.000 1.492 196 H HN 0.589 nan 8.280 nan 0.000 0.499 197 F N 0.978 120.787 119.950 -0.235 0.000 2.482 197 F HA 0.084 4.633 4.527 0.036 0.000 0.331 197 F C 0.288 175.925 175.800 -0.271 0.000 1.115 197 F CA -1.005 56.734 58.000 -0.434 0.000 0.955 197 F CB 1.428 39.723 39.000 -1.175 0.000 1.136 197 F HN 0.518 nan 8.300 nan 0.000 0.452 198 D N 2.694 122.861 120.400 -0.389 0.000 2.346 198 D HA -0.023 4.623 4.640 0.010 0.000 0.260 198 D C 1.092 177.554 176.300 0.270 0.000 1.252 198 D CA 0.365 54.006 54.000 -0.599 0.000 0.895 198 D CB 0.899 41.103 40.800 -0.993 0.000 1.097 198 D HN 0.566 nan 8.370 nan 0.000 0.489 199 E N 2.501 122.881 120.200 0.300 0.000 2.333 199 E HA -0.156 4.201 4.350 0.010 0.000 0.198 199 E C 0.656 177.381 176.600 0.207 0.000 1.007 199 E CA 0.951 57.576 56.400 0.374 0.000 0.845 199 E CB 0.146 30.015 29.700 0.282 0.000 0.766 199 E HN 0.435 nan 8.360 nan 0.000 0.507 200 D N 0.474 120.935 120.400 0.103 0.000 2.363 200 D HA -0.052 4.595 4.640 0.010 0.000 0.220 200 D C 0.037 176.301 176.300 -0.061 0.000 0.994 200 D CA 0.451 54.470 54.000 0.033 0.000 0.890 200 D CB 0.067 40.888 40.800 0.035 0.000 0.906 200 D HN 0.206 nan 8.370 nan 0.000 0.530 201 E N -0.084 120.017 120.200 -0.166 0.000 2.314 201 E HA 0.163 4.519 4.350 0.010 0.000 0.262 201 E C -0.402 175.916 176.600 -0.471 0.000 1.093 201 E CA -0.649 55.473 56.400 -0.463 0.000 0.908 201 E CB 0.762 29.884 29.700 -0.963 0.000 1.091 201 E HN -0.060 nan 8.360 nan 0.000 0.425 202 F N 1.731 121.309 119.950 -0.621 0.000 2.308 202 F HA 0.271 4.804 4.527 0.009 0.000 0.370 202 F C -0.941 174.551 175.800 -0.512 0.000 1.100 202 F CA -1.308 56.439 58.000 -0.422 0.000 1.108 202 F CB 0.232 39.095 39.000 -0.230 0.000 1.293 202 F HN 0.301 nan 8.300 nan 0.000 0.478 203 W N 5.076 126.101 121.300 -0.458 0.000 2.266 203 W HA 0.451 5.110 4.660 -0.002 0.000 0.317 203 W C 0.411 176.524 176.519 -0.677 0.000 1.310 203 W CA -0.176 56.915 57.345 -0.422 0.000 1.207 203 W CB 0.972 30.294 29.460 -0.230 0.000 1.199 203 W HN 0.607 nan 8.180 nan 0.000 0.544 204 T N -2.128 112.267 114.554 -0.264 0.000 2.841 204 T HA 0.341 4.698 4.350 0.010 0.000 0.296 204 T C 0.686 175.270 174.700 -0.192 0.000 1.166 204 T CA -0.364 61.493 62.100 -0.406 0.000 1.007 204 T CB 1.393 69.752 68.868 -0.850 0.000 1.253 204 T HN 0.416 nan 8.240 nan 0.000 0.511 205 T N -1.385 113.064 114.554 -0.176 0.000 3.148 205 T HA 0.180 4.537 4.350 0.010 0.000 0.253 205 T C 0.868 175.632 174.700 0.107 0.000 1.134 205 T CA 0.581 62.700 62.100 0.032 0.000 1.051 205 T CB -0.870 68.066 68.868 0.113 0.000 0.959 205 T HN 0.939 nan 8.240 nan 0.000 0.525 206 H N -0.599 118.532 119.070 0.102 0.000 3.766 206 H HA 0.524 5.088 4.556 0.012 0.000 0.346 206 H C 1.115 176.405 175.328 -0.064 0.000 1.689 206 H CA -0.069 56.029 56.048 0.083 0.000 1.205 206 H CB 0.711 30.498 29.762 0.042 0.000 1.575 206 H HN 0.111 nan 8.280 nan 0.000 0.704 207 S N -0.456 115.234 115.700 -0.018 0.000 2.562 207 S HA 0.155 4.631 4.470 0.010 0.000 0.221 207 S C 1.032 175.480 174.600 -0.252 0.000 0.975 207 S CA 0.154 57.972 58.200 -0.637 0.000 0.918 207 S CB -0.673 62.242 63.200 -0.475 0.000 0.772 207 S HN 0.784 nan 8.310 nan 0.000 0.531 208 G N -0.049 108.835 108.800 0.139 0.000 2.504 208 G HA2 0.523 4.489 3.960 0.010 0.000 0.288 208 G HA3 0.523 4.489 3.960 0.010 0.000 0.288 208 G C 0.807 175.703 174.900 -0.006 0.000 1.182 208 G CA -0.198 44.975 45.100 0.122 0.000 0.894 208 G HN 0.974 nan 8.290 nan 0.000 0.521 209 G N -0.354 108.480 108.800 0.057 0.000 2.627 209 G HA2 -0.164 3.802 3.960 0.010 0.000 0.312 209 G HA3 -0.164 3.802 3.960 0.010 0.000 0.312 209 G C 0.258 175.066 174.900 -0.153 0.000 1.299 209 G CA 0.766 45.870 45.100 0.007 0.000 0.989 209 G HN 1.372 nan 8.290 nan 0.000 0.547 210 T N 1.561 115.928 114.554 -0.312 0.000 2.779 210 T HA 0.464 4.820 4.350 0.010 0.000 0.280 210 T C 0.223 174.896 174.700 -0.046 0.000 0.987 210 T CA -0.458 61.426 62.100 -0.361 0.000 0.966 210 T CB 1.392 69.774 68.868 -0.811 0.000 0.933 210 T HN 0.693 nan 8.240 nan 0.000 0.442 211 N N 3.134 121.967 118.700 0.222 0.000 2.431 211 N HA 0.027 4.773 4.740 0.010 0.000 0.265 211 N C 0.897 176.667 175.510 0.434 0.000 1.184 211 N CA -0.318 52.941 53.050 0.349 0.000 0.943 211 N CB 0.835 39.659 38.487 0.562 0.000 1.080 211 N HN 0.463 nan 8.380 nan 0.000 0.477 212 L N 6.716 128.165 121.223 0.376 0.000 2.056 212 L HA -0.049 4.298 4.340 0.010 0.000 0.207 212 L C 1.918 178.816 176.870 0.046 0.000 1.078 212 L CA 1.611 56.566 54.840 0.193 0.000 0.749 212 L CB -0.934 41.125 42.059 0.001 0.000 0.901 212 L HN 0.671 nan 8.230 nan 0.000 0.433 213 F N -0.241 119.690 119.950 -0.032 0.000 2.065 213 F HA -0.291 4.247 4.527 0.018 0.000 0.298 213 F C 2.048 177.764 175.800 -0.140 0.000 1.112 213 F CA 2.164 60.089 58.000 -0.125 0.000 1.212 213 F CB -0.337 38.585 39.000 -0.130 0.000 0.975 213 F HN 0.059 nan 8.300 nan 0.000 0.476 214 L N -0.290 120.807 121.223 -0.210 0.000 2.056 214 L HA -0.213 4.134 4.340 0.010 0.000 0.207 214 L C 2.404 179.200 176.870 -0.124 0.000 1.078 214 L CA 1.827 56.460 54.840 -0.346 0.000 0.749 214 L CB -1.173 40.897 42.059 0.018 0.000 0.901 214 L HN 0.217 nan 8.230 nan 0.000 0.433 215 T N 0.024 114.679 114.554 0.169 0.000 2.720 215 T HA -0.204 4.152 4.350 0.010 0.000 0.268 215 T C 1.956 176.760 174.700 0.174 0.000 1.037 215 T CA 1.400 63.663 62.100 0.272 0.000 1.144 215 T CB -0.270 68.882 68.868 0.473 0.000 0.864 215 T HN 0.454 nan 8.240 nan 0.000 0.444 216 A N 0.869 123.706 122.820 0.027 0.000 1.969 216 A HA 0.027 4.353 4.320 0.010 0.000 0.218 216 A C 2.585 180.038 177.584 -0.218 0.000 1.169 216 A CA 0.976 52.987 52.037 -0.044 0.000 0.635 216 A CB -0.882 17.944 19.000 -0.290 0.000 0.810 216 A HN 0.353 nan 8.150 nan 0.000 0.445 217 V N -0.473 119.204 119.914 -0.396 0.000 2.255 217 V HA -0.317 3.809 4.120 0.010 0.000 0.247 217 V C 2.458 178.612 176.094 0.100 0.000 1.051 217 V CA 2.557 64.671 62.300 -0.310 0.000 1.018 217 V CB -1.015 30.348 31.823 -0.767 0.000 0.641 217 V HN 0.854 nan 8.190 nan 0.000 0.445 218 H N 0.057 119.107 119.070 -0.033 0.000 2.319 218 H HA -0.150 4.398 4.556 -0.014 0.000 0.299 218 H C 2.336 177.612 175.328 -0.087 0.000 1.092 218 H CA 1.963 58.024 56.048 0.022 0.000 1.302 218 H CB 0.163 29.959 29.762 0.057 0.000 1.373 218 H HN 0.323 nan 8.280 nan 0.000 0.497 219 E N 0.337 120.579 120.200 0.071 0.000 2.072 219 E HA -0.097 4.259 4.350 0.010 0.000 0.190 219 E C 2.514 179.025 176.600 -0.148 0.000 0.982 219 E CA 0.932 57.318 56.400 -0.024 0.000 0.803 219 E CB -0.152 29.446 29.700 -0.170 0.000 0.755 219 E HN 0.614 nan 8.360 nan 0.000 0.453 220 I N 0.842 121.292 120.570 -0.201 0.000 2.361 220 I HA -0.174 4.002 4.170 0.010 0.000 0.251 220 I C 2.400 178.234 176.117 -0.471 0.000 1.133 220 I CA 1.070 62.175 61.300 -0.325 0.000 1.413 220 I CB -0.534 37.148 38.000 -0.530 0.000 1.073 220 I HN 0.101 nan 8.210 nan 0.000 0.424 221 G N 0.465 108.930 108.800 -0.558 0.000 2.476 221 G HA2 -0.284 3.683 3.960 0.010 0.000 0.218 221 G HA3 -0.284 3.683 3.960 0.010 0.000 0.218 221 G C 1.512 176.083 174.900 -0.549 0.000 1.164 221 G CA 0.908 45.472 45.100 -0.894 0.000 0.768 221 G HN 0.359 nan 8.290 nan 0.000 0.560 222 H N 0.759 119.639 119.070 -0.317 0.000 2.353 222 H HA 0.004 4.604 4.556 0.074 0.000 0.300 222 H C 3.016 178.257 175.328 -0.145 0.000 1.090 222 H CA 1.362 57.270 56.048 -0.234 0.000 1.327 222 H CB -0.507 29.125 29.762 -0.216 0.000 1.383 222 H HN 0.295 nan 8.280 nan 0.000 0.508 223 S N 0.435 116.142 115.700 0.013 0.000 2.442 223 S HA -0.047 4.430 4.470 0.010 0.000 0.236 223 S C 2.165 176.949 174.600 0.307 0.000 1.007 223 S CA 0.615 58.904 58.200 0.149 0.000 0.965 223 S CB -0.058 63.237 63.200 0.157 0.000 0.773 223 S HN 0.298 nan 8.310 nan 0.000 0.504 224 L N -0.129 121.178 121.223 0.141 0.000 2.585 224 L HA 0.289 4.635 4.340 0.010 0.000 0.226 224 L C 1.569 178.548 176.870 0.182 0.000 1.113 224 L CA 0.411 55.414 54.840 0.272 0.000 0.876 224 L CB -0.078 41.991 42.059 0.017 0.000 1.072 224 L HN 0.473 nan 8.230 nan 0.000 0.468 225 G N 0.530 109.334 108.800 0.006 0.000 2.138 225 G HA2 -0.199 3.767 3.960 0.010 0.000 0.193 225 G HA3 -0.199 3.767 3.960 0.010 0.000 0.193 225 G C -0.028 174.830 174.900 -0.070 0.000 0.998 225 G CA -0.539 44.528 45.100 -0.054 0.000 0.668 225 G HN 0.119 nan 8.290 nan 0.000 0.516 226 L N 0.929 122.084 121.223 -0.113 0.000 2.350 226 L HA 0.620 4.967 4.340 0.010 0.000 0.275 226 L C 1.426 178.244 176.870 -0.086 0.000 1.099 226 L CA 0.147 54.903 54.840 -0.140 0.000 0.808 226 L CB 1.159 43.051 42.059 -0.278 0.000 1.149 226 L HN 0.246 nan 8.230 nan 0.000 0.442 227 G N 1.148 109.914 108.800 -0.058 0.000 2.606 227 G HA2 0.296 4.262 3.960 0.010 0.000 0.262 227 G HA3 0.296 4.262 3.960 0.010 0.000 0.262 227 G C -0.715 174.190 174.900 0.007 0.000 1.394 227 G CA -0.462 44.610 45.100 -0.046 0.000 1.044 227 G HN 0.655 nan 8.290 nan 0.000 0.553 228 H N -1.346 117.783 119.070 0.099 0.000 2.505 228 H HA 0.488 5.015 4.556 -0.048 0.000 0.355 228 H C -0.023 175.359 175.328 0.091 0.000 1.179 228 H CA -0.179 55.930 56.048 0.102 0.000 1.343 228 H CB 1.601 31.426 29.762 0.105 0.000 1.501 228 H HN 0.418 nan 8.280 nan 0.000 0.569 229 S N 0.125 115.992 115.700 0.278 0.000 2.537 229 S HA 0.117 4.593 4.470 0.010 0.000 0.301 229 S C 0.875 175.637 174.600 0.270 0.000 1.092 229 S CA -0.510 57.826 58.200 0.227 0.000 1.048 229 S CB 1.007 64.341 63.200 0.223 0.000 1.053 229 S HN 0.737 nan 8.310 nan 0.000 0.501 230 S N 1.914 117.753 115.700 0.232 0.000 2.593 230 S HA 0.092 4.569 4.470 0.010 0.000 0.217 230 S C 0.223 175.010 174.600 0.313 0.000 0.966 230 S CA -0.158 58.210 58.200 0.281 0.000 0.914 230 S CB -0.266 63.034 63.200 0.167 0.000 0.776 230 S HN 0.734 nan 8.310 nan 0.000 0.523 231 D N 3.138 123.669 120.400 0.218 0.000 2.338 231 D HA 0.272 4.918 4.640 0.010 0.000 0.255 231 D C -1.882 174.325 176.300 -0.156 0.000 1.237 231 D CA -2.323 51.706 54.000 0.050 0.000 0.883 231 D CB 1.458 42.281 40.800 0.039 0.000 1.087 231 D HN 0.013 nan 8.370 nan 0.000 0.485 232 P HA -0.115 nan 4.420 nan 0.000 0.223 232 P C 0.612 177.575 177.300 -0.562 0.000 1.144 232 P CA 1.131 63.514 63.100 -1.194 0.000 0.783 232 P CB 0.237 31.469 31.700 -0.779 0.000 0.771 233 K N -1.178 119.059 120.400 -0.271 0.000 2.361 233 K HA 0.212 4.538 4.320 0.010 0.000 0.196 233 K C 0.966 177.533 176.600 -0.055 0.000 1.039 233 K CA -0.059 56.143 56.287 -0.143 0.000 1.001 233 K CB 0.080 32.514 32.500 -0.110 0.000 0.795 233 K HN 0.074 nan 8.250 nan 0.000 0.495 234 A N 1.111 123.936 122.820 0.008 0.000 2.371 234 A HA 0.095 4.421 4.320 0.010 0.000 0.257 234 A C 1.206 178.909 177.584 0.197 0.000 1.089 234 A CA -0.311 51.792 52.037 0.109 0.000 0.794 234 A CB 0.972 20.069 19.000 0.161 0.000 1.029 234 A HN 0.018 nan 8.150 nan 0.000 0.488 235 V N 2.346 122.398 119.914 0.231 0.000 2.759 235 V HA -0.116 4.010 4.120 0.010 0.000 0.256 235 V C 1.442 177.790 176.094 0.423 0.000 1.080 235 V CA 1.642 64.128 62.300 0.311 0.000 1.101 235 V CB -0.403 31.623 31.823 0.339 0.000 0.698 235 V HN 0.777 nan 8.190 nan 0.000 0.477 236 M N -0.600 119.199 119.600 0.333 0.000 2.568 236 M HA 0.200 4.686 4.480 0.010 0.000 0.226 236 M C 0.455 176.998 176.300 0.404 0.000 1.148 236 M CA -0.596 54.864 55.300 0.266 0.000 1.007 236 M CB -1.182 31.493 32.600 0.125 0.000 1.651 236 M HN 0.320 nan 8.290 nan 0.000 0.488 237 F N 3.852 123.922 119.950 0.199 0.000 2.563 237 F HA 0.123 4.673 4.527 0.038 0.000 0.363 237 F C -1.405 174.375 175.800 -0.032 0.000 1.123 237 F CA -1.511 56.533 58.000 0.074 0.000 1.307 237 F CB 0.599 39.624 39.000 0.041 0.000 1.115 237 F HN 0.012 nan 8.300 nan 0.000 0.592 238 P HA 0.032 nan 4.420 nan 0.000 0.242 238 P C -0.695 176.270 177.300 -0.560 0.000 1.197 238 P CA 0.749 63.272 63.100 -0.962 0.000 0.765 238 P CB 0.070 31.220 31.700 -0.916 0.000 0.936 239 T N -0.194 114.073 114.554 -0.480 0.000 2.879 239 T HA 0.213 4.570 4.350 0.010 0.000 0.290 239 T C -1.040 173.709 174.700 0.083 0.000 0.993 239 T CA -0.506 61.507 62.100 -0.145 0.000 0.975 239 T CB 0.841 69.657 68.868 -0.088 0.000 0.981 239 T HN -0.099 nan 8.240 nan 0.000 0.439 240 Y N 3.645 123.929 120.300 -0.028 0.000 2.721 240 Y HA 0.342 4.894 4.550 0.003 0.000 0.329 240 Y C 0.140 176.102 175.900 0.102 0.000 1.211 240 Y CA 0.244 58.359 58.100 0.025 0.000 1.512 240 Y CB 0.368 38.836 38.460 0.013 0.000 1.249 240 Y HN 0.466 nan 8.280 nan 0.000 0.549 241 K N 6.612 126.698 120.400 -0.524 0.000 2.565 241 K HA 0.223 4.549 4.320 0.010 0.000 0.249 241 K C -2.257 174.011 176.600 -0.553 0.000 0.958 241 K CA -0.765 55.291 56.287 -0.384 0.000 0.806 241 K CB 0.219 32.664 32.500 -0.091 0.000 1.194 241 K HN 0.582 nan 8.250 nan 0.000 0.434 242 Y N 4.791 124.795 120.300 -0.495 0.000 2.465 242 Y HA 0.404 4.958 4.550 0.008 0.000 0.331 242 Y C -0.283 175.573 175.900 -0.073 0.000 1.102 242 Y CA 0.308 58.263 58.100 -0.242 0.000 1.358 242 Y CB 0.552 39.012 38.460 -0.001 0.000 1.213 242 Y HN 0.398 nan 8.280 nan 0.000 0.525 243 V N 2.985 122.389 119.914 -0.851 0.000 2.914 243 V HA 0.361 4.488 4.120 0.010 0.000 0.314 243 V C -0.418 175.170 176.094 -0.843 0.000 1.084 243 V CA -1.405 60.551 62.300 -0.573 0.000 0.963 243 V CB 1.784 33.497 31.823 -0.183 0.000 1.025 243 V HN 0.701 nan 8.190 nan 0.000 0.432 244 D N 1.615 121.827 120.400 -0.313 0.000 2.472 244 D HA 0.059 4.705 4.640 0.010 0.000 0.248 244 D C 1.146 177.437 176.300 -0.014 0.000 1.174 244 D CA 0.505 54.465 54.000 -0.067 0.000 0.883 244 D CB 1.099 41.930 40.800 0.052 0.000 1.149 244 D HN 0.748 nan 8.370 nan 0.000 0.488 245 I N 1.339 121.935 120.570 0.044 0.000 3.030 245 I HA -0.022 4.154 4.170 0.010 0.000 0.270 245 I C 1.248 177.344 176.117 -0.035 0.000 1.211 245 I CA 0.065 61.385 61.300 0.033 0.000 1.479 245 I CB -0.090 37.908 38.000 -0.002 0.000 1.105 245 I HN 0.155 nan 8.210 nan 0.000 0.447 246 N N 1.603 120.306 118.700 0.004 0.000 2.459 246 N HA -0.079 4.667 4.740 0.010 0.000 0.181 246 N C 1.249 176.766 175.510 0.011 0.000 1.046 246 N CA 1.770 54.814 53.050 -0.009 0.000 0.904 246 N CB -0.077 38.422 38.487 0.019 0.000 0.964 246 N HN 0.614 nan 8.380 nan 0.000 0.444 247 T N -2.573 112.002 114.554 0.035 0.000 3.132 247 T HA 0.164 4.520 4.350 0.010 0.000 0.274 247 T C 0.179 174.900 174.700 0.035 0.000 1.011 247 T CA -0.686 61.427 62.100 0.022 0.000 0.899 247 T CB -0.714 68.155 68.868 0.002 0.000 1.089 247 T HN 0.009 nan 8.240 nan 0.000 0.543 248 F N 3.305 123.229 119.950 -0.044 0.000 2.602 248 F HA 0.423 4.956 4.527 0.009 0.000 0.367 248 F C 0.424 176.208 175.800 -0.027 0.000 1.126 248 F CA -0.252 57.740 58.000 -0.013 0.000 1.321 248 F CB 0.409 39.477 39.000 0.114 0.000 1.094 248 F HN 0.055 nan 8.300 nan 0.000 0.594 249 R N 6.364 126.181 120.500 -1.138 0.000 2.604 249 R HA 0.395 4.741 4.340 0.010 0.000 0.281 249 R C -1.270 174.368 176.300 -1.103 0.000 1.020 249 R CA -1.170 54.411 56.100 -0.864 0.000 0.899 249 R CB 1.784 31.845 30.300 -0.398 0.000 1.205 249 R HN 0.649 nan 8.270 nan 0.000 0.450 250 L N 2.158 122.965 121.223 -0.694 0.000 2.485 250 L HA 0.064 4.410 4.340 0.010 0.000 0.275 250 L C 1.128 177.836 176.870 -0.269 0.000 1.207 250 L CA 0.199 54.789 54.840 -0.416 0.000 0.855 250 L CB 0.572 42.486 42.059 -0.242 0.000 1.114 250 L HN 0.750 nan 8.230 nan 0.000 0.485 251 S N 1.924 117.527 115.700 -0.162 0.000 2.608 251 S HA 0.267 4.743 4.470 0.010 0.000 0.261 251 S C 1.051 175.623 174.600 -0.046 0.000 1.314 251 S CA -0.187 57.955 58.200 -0.097 0.000 0.992 251 S CB 1.396 64.570 63.200 -0.044 0.000 0.935 251 S HN 0.687 nan 8.310 nan 0.000 0.564 252 A N 0.396 123.197 122.820 -0.031 0.000 1.969 252 A HA -0.026 4.300 4.320 0.010 0.000 0.218 252 A C 1.765 179.365 177.584 0.027 0.000 1.169 252 A CA 1.695 53.729 52.037 -0.005 0.000 0.635 252 A CB -1.318 17.676 19.000 -0.010 0.000 0.810 252 A HN 0.983 nan 8.150 nan 0.000 0.445 253 D N 0.005 120.426 120.400 0.034 0.000 2.144 253 D HA -0.156 4.490 4.640 0.010 0.000 0.199 253 D C 1.319 177.678 176.300 0.099 0.000 0.984 253 D CA 1.521 55.558 54.000 0.062 0.000 0.834 253 D CB -0.057 40.782 40.800 0.065 0.000 0.955 253 D HN 0.405 nan 8.370 nan 0.000 0.465 254 D N -0.213 120.256 120.400 0.115 0.000 2.117 254 D HA -0.115 4.532 4.640 0.010 0.000 0.198 254 D C 2.309 178.752 176.300 0.237 0.000 0.982 254 D CA 0.626 54.751 54.000 0.208 0.000 0.828 254 D CB -0.155 40.774 40.800 0.214 0.000 0.967 254 D HN 0.372 nan 8.370 nan 0.000 0.464 255 I N 1.443 122.103 120.570 0.150 0.000 2.179 255 I HA -0.286 3.891 4.170 0.010 0.000 0.242 255 I C 2.724 178.923 176.117 0.137 0.000 1.088 255 I CA 1.177 62.565 61.300 0.146 0.000 1.357 255 I CB -0.199 37.845 38.000 0.074 0.000 1.051 255 I HN 0.012 nan 8.210 nan 0.000 0.409 256 R N 1.272 121.832 120.500 0.100 0.000 2.081 256 R HA -0.076 4.270 4.340 0.010 0.000 0.235 256 R C 2.279 178.633 176.300 0.090 0.000 1.131 256 R CA 1.568 57.717 56.100 0.082 0.000 0.960 256 R CB -1.336 28.999 30.300 0.058 0.000 0.856 256 R HN 0.286 nan 8.270 nan 0.000 0.436 257 G N 1.711 110.573 108.800 0.103 0.000 2.514 257 G HA2 -0.307 3.660 3.960 0.010 0.000 0.217 257 G HA3 -0.307 3.660 3.960 0.010 0.000 0.217 257 G C 1.369 176.329 174.900 0.100 0.000 1.198 257 G CA 1.030 46.184 45.100 0.090 0.000 0.780 257 G HN 0.316 nan 8.290 nan 0.000 0.565 258 I N 0.572 121.243 120.570 0.169 0.000 2.394 258 I HA -0.070 4.106 4.170 0.010 0.000 0.251 258 I C 2.755 179.010 176.117 0.231 0.000 1.136 258 I CA 1.201 62.627 61.300 0.211 0.000 1.425 258 I CB -0.138 38.059 38.000 0.328 0.000 1.079 258 I HN 0.247 nan 8.210 nan 0.000 0.425 259 Q N -0.665 119.244 119.800 0.181 0.000 2.378 259 Q HA -0.099 4.248 4.340 0.010 0.000 0.205 259 Q C 2.219 178.274 176.000 0.093 0.000 0.954 259 Q CA 1.210 57.101 55.803 0.148 0.000 0.901 259 Q CB -0.124 28.686 28.738 0.121 0.000 0.981 259 Q HN 0.661 nan 8.270 nan 0.000 0.483 260 S N -0.121 115.618 115.700 0.065 0.000 2.453 260 S HA -0.036 4.440 4.470 0.010 0.000 0.231 260 S C 1.735 176.316 174.600 -0.031 0.000 1.005 260 S CA 0.611 58.822 58.200 0.018 0.000 0.949 260 S CB -0.056 63.151 63.200 0.012 0.000 0.774 260 S HN 0.306 nan 8.310 nan 0.000 0.510 261 L N -1.561 119.635 121.223 -0.044 0.000 2.316 261 L HA 0.395 4.741 4.340 0.010 0.000 0.207 261 L C 0.040 176.648 176.870 -0.437 0.000 1.070 261 L CA 0.245 54.928 54.840 -0.261 0.000 0.820 261 L CB 0.009 41.882 42.059 -0.310 0.000 0.992 261 L HN 0.272 nan 8.230 nan 0.000 0.466 262 Y N -0.587 119.748 120.300 0.058 0.000 2.576 262 Y HA 0.625 5.179 4.550 0.007 0.000 0.346 262 Y C 0.812 176.758 175.900 0.077 0.000 1.018 262 Y CA -0.605 57.544 58.100 0.082 0.000 1.050 262 Y CB 1.330 39.856 38.460 0.110 0.000 1.280 262 Y HN 0.112 nan 8.280 nan 0.000 0.474 263 G N 0.000 108.945 108.800 0.241 0.000 5.446 263 G HA2 0.000 3.966 3.960 0.010 0.000 0.244 263 G HA3 0.000 3.966 3.960 0.010 0.000 0.244 263 G CA 0.000 45.188 45.100 0.146 0.000 0.502 263 G HN 0.000 nan 8.290 nan 0.000 0.925