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 2woa_1_A DATA FIRST_RESID 105 DATA SEQUENCE MGPVWRKHYI TYRINNYTPD MNREDVDYAI RKAFQVWSNV TPLKFSKINT DATA SEQUENCE GMADILVVFA RGAHGDFHAF DGKGGILAHA FGPGSGIGGD AHFDEDEFWT DATA SEQUENCE THSGGTNLFL TAVHEIGHSL GLGHSSDPKA VMFPTYKYVD INTFRLSADD DATA SEQUENCE IRGIQSLYGD PKE 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 105 M HA 0.000 nan 4.480 nan 0.000 0.227 105 M C 0.000 176.262 176.300 -0.063 0.000 1.140 105 M CA 0.000 55.267 55.300 -0.055 0.000 0.988 105 M CB 0.000 32.567 32.600 -0.055 0.000 1.302 106 G N 0.891 109.644 108.800 -0.080 0.000 2.658 106 G HA2 0.907 4.865 3.960 -0.004 0.000 0.292 106 G HA3 0.907 4.865 3.960 -0.004 0.000 0.292 106 G C -3.056 171.778 174.900 -0.110 0.000 1.320 106 G CA -1.183 43.864 45.100 -0.089 0.000 0.933 106 G HN 0.453 nan 8.290 nan 0.000 0.476 107 P HA 0.272 nan 4.420 nan 0.000 0.262 107 P C -0.109 177.088 177.300 -0.172 0.000 1.182 107 P CA 0.142 63.153 63.100 -0.148 0.000 0.761 107 P CB 1.055 32.652 31.700 -0.172 0.000 0.795 108 V N -0.323 119.496 119.914 -0.159 0.000 3.040 108 V HA 0.544 4.661 4.120 -0.004 0.000 0.312 108 V C -0.637 175.453 176.094 -0.007 0.000 1.115 108 V CA -1.534 60.707 62.300 -0.098 0.000 0.998 108 V CB 1.388 33.079 31.823 -0.219 0.000 1.042 108 V HN 0.430 nan 8.190 nan 0.000 0.433 109 W N 1.306 122.789 121.300 0.305 0.000 2.223 109 W HA 0.469 5.126 4.660 -0.005 0.000 0.334 109 W C 1.332 177.983 176.519 0.219 0.000 1.334 109 W CA -0.145 57.343 57.345 0.238 0.000 1.246 109 W CB 0.492 30.088 29.460 0.227 0.000 1.184 109 W HN 0.557 nan 8.180 nan 0.000 0.563 110 R N 2.170 122.879 120.500 0.348 0.000 2.466 110 R HA 0.094 4.431 4.340 -0.004 0.000 0.279 110 R C -0.205 176.172 176.300 0.128 0.000 0.976 110 R CA -0.025 56.187 56.100 0.187 0.000 1.081 110 R CB -0.152 30.212 30.300 0.107 0.000 1.215 110 R HN 0.387 nan 8.270 nan 0.000 0.546 111 K N -2.037 118.469 120.400 0.177 0.000 2.536 111 K HA 0.283 4.601 4.320 -0.004 0.000 0.269 111 K C -0.498 176.162 176.600 0.101 0.000 0.965 111 K CA -0.882 55.437 56.287 0.054 0.000 0.860 111 K CB 1.247 33.801 32.500 0.091 0.000 1.423 111 K HN -0.035 nan 8.250 nan 0.000 0.438 112 H N -0.679 118.416 119.070 0.040 0.000 2.562 112 H HA 0.025 4.578 4.556 -0.004 0.000 0.267 112 H C -0.583 174.670 175.328 -0.124 0.000 0.959 112 H CA -0.028 55.990 56.048 -0.050 0.000 1.204 112 H CB 0.347 30.099 29.762 -0.016 0.000 1.430 112 H HN 0.446 nan 8.280 nan 0.000 0.545 113 Y N 1.909 122.170 120.300 -0.066 0.000 2.404 113 Y HA 0.342 4.889 4.550 -0.004 0.000 0.344 113 Y C -0.910 174.869 175.900 -0.201 0.000 0.970 113 Y CA -0.948 57.064 58.100 -0.146 0.000 1.180 113 Y CB -0.046 38.362 38.460 -0.087 0.000 1.138 113 Y HN -0.044 nan 8.280 nan 0.000 0.510 114 I N 5.721 125.840 120.570 -0.751 0.000 2.509 114 I HA 0.370 4.537 4.170 -0.004 0.000 0.293 114 I C -0.245 175.492 176.117 -0.632 0.000 1.020 114 I CA -0.848 60.059 61.300 -0.656 0.000 1.088 114 I CB 2.287 39.892 38.000 -0.658 0.000 1.267 114 I HN 0.572 nan 8.210 nan 0.000 0.430 115 T N 2.213 116.489 114.554 -0.464 0.000 2.925 115 T HA 0.689 5.037 4.350 -0.004 0.000 0.285 115 T C -0.785 173.798 174.700 -0.196 0.000 1.021 115 T CA -0.609 61.278 62.100 -0.354 0.000 1.042 115 T CB 1.516 70.237 68.868 -0.245 0.000 1.037 115 T HN 0.523 nan 8.240 nan 0.000 0.481 116 Y N -0.372 119.752 120.300 -0.293 0.000 2.553 116 Y HA 0.822 5.370 4.550 -0.004 0.000 0.347 116 Y C -0.662 175.180 175.900 -0.095 0.000 1.019 116 Y CA -1.539 56.441 58.100 -0.200 0.000 1.032 116 Y CB 1.817 40.076 38.460 -0.334 0.000 1.284 116 Y HN 0.976 nan 8.280 nan 0.000 0.466 117 R N 3.547 124.095 120.500 0.080 0.000 2.604 117 R HA 0.596 4.934 4.340 -0.004 0.000 0.281 117 R C -1.955 174.426 176.300 0.135 0.000 1.020 117 R CA -0.795 55.315 56.100 0.017 0.000 0.899 117 R CB 1.645 31.949 30.300 0.007 0.000 1.205 117 R HN 0.973 nan 8.270 nan 0.000 0.450 118 I N 4.590 125.223 120.570 0.105 0.000 2.308 118 I HA 0.027 4.195 4.170 -0.004 0.000 0.293 118 I C 1.154 177.290 176.117 0.033 0.000 1.078 118 I CA -0.244 61.072 61.300 0.027 0.000 1.292 118 I CB 1.141 39.069 38.000 -0.121 0.000 1.423 118 I HN 0.764 nan 8.210 nan 0.000 0.493 119 N N 5.815 124.549 118.700 0.055 0.000 2.084 119 N HA -0.153 4.585 4.740 -0.004 0.000 0.190 119 N C 0.238 175.817 175.510 0.114 0.000 1.030 119 N CA 1.411 54.515 53.050 0.089 0.000 0.849 119 N CB 0.272 38.816 38.487 0.095 0.000 1.012 119 N HN 0.797 nan 8.380 nan 0.000 0.423 120 N N -2.506 116.254 118.700 0.099 0.000 2.934 120 N HA 0.103 4.840 4.740 -0.004 0.000 0.253 120 N C -1.851 173.719 175.510 0.101 0.000 1.466 120 N CA -0.578 52.583 53.050 0.185 0.000 0.858 120 N CB 0.577 39.176 38.487 0.187 0.000 1.459 120 N HN -0.042 nan 8.380 nan 0.000 0.532 121 Y N -0.462 119.887 120.300 0.083 0.000 2.409 121 Y HA 0.394 4.941 4.550 -0.005 0.000 0.343 121 Y C 0.883 176.565 175.900 -0.362 0.000 0.973 121 Y CA -0.559 57.473 58.100 -0.113 0.000 1.064 121 Y CB 2.051 40.462 38.460 -0.081 0.000 1.207 121 Y HN 0.598 nan 8.280 nan 0.000 0.452 122 T N 4.622 118.669 114.554 -0.845 0.000 2.926 122 T HA 0.116 4.463 4.350 -0.004 0.000 0.307 122 T C -1.581 172.991 174.700 -0.213 0.000 1.059 122 T CA -1.370 60.346 62.100 -0.640 0.000 1.122 122 T CB 0.622 68.955 68.868 -0.891 0.000 0.972 122 T HN 0.498 nan 8.240 nan 0.000 0.545 123 P HA 0.132 nan 4.420 nan 0.000 0.241 123 P C 0.420 177.731 177.300 0.018 0.000 1.191 123 P CA 0.278 63.373 63.100 -0.009 0.000 0.771 123 P CB 0.268 31.984 31.700 0.028 0.000 0.929 124 D N 0.300 120.705 120.400 0.008 0.000 2.224 124 D HA -0.004 4.634 4.640 -0.004 0.000 0.205 124 D C 1.333 177.605 176.300 -0.045 0.000 0.965 124 D CA 1.090 55.105 54.000 0.024 0.000 0.852 124 D CB -0.093 40.659 40.800 -0.080 0.000 0.947 124 D HN 0.370 nan 8.370 nan 0.000 0.494 125 M N -0.332 119.236 119.600 -0.054 0.000 2.550 125 M HA 0.401 4.878 4.480 -0.004 0.000 0.292 125 M C -0.746 175.545 176.300 -0.015 0.000 1.221 125 M CA -1.299 53.980 55.300 -0.034 0.000 0.873 125 M CB 2.233 34.810 32.600 -0.039 0.000 1.727 125 M HN -0.303 nan 8.290 nan 0.000 0.459 126 N N 1.331 120.027 118.700 -0.006 0.000 2.297 126 N HA 0.183 4.920 4.740 -0.004 0.000 0.232 126 N C 0.188 175.695 175.510 -0.004 0.000 1.311 126 N CA -0.107 52.933 53.050 -0.017 0.000 0.897 126 N CB 0.538 39.013 38.487 -0.020 0.000 1.137 126 N HN 0.819 nan 8.380 nan 0.000 0.449 127 R N -0.342 120.118 120.500 -0.065 0.000 2.080 127 R HA -0.208 4.129 4.340 -0.004 0.000 0.236 127 R C 1.825 178.161 176.300 0.060 0.000 1.137 127 R CA 1.865 57.909 56.100 -0.092 0.000 0.943 127 R CB -0.503 29.608 30.300 -0.315 0.000 0.846 127 R HN 0.866 nan 8.270 nan 0.000 0.431 128 E N 0.922 121.136 120.200 0.024 0.000 2.086 128 E HA -0.268 4.079 4.350 -0.004 0.000 0.200 128 E C 1.125 177.787 176.600 0.103 0.000 1.012 128 E CA 2.072 58.506 56.400 0.057 0.000 0.812 128 E CB -0.037 29.668 29.700 0.009 0.000 0.743 128 E HN 0.260 nan 8.360 nan 0.000 0.453 129 D N -0.118 120.325 120.400 0.070 0.000 2.144 129 D HA -0.109 4.529 4.640 -0.004 0.000 0.200 129 D C 2.072 178.449 176.300 0.129 0.000 0.978 129 D CA 0.869 54.920 54.000 0.084 0.000 0.833 129 D CB -0.126 40.693 40.800 0.031 0.000 0.961 129 D HN 0.127 nan 8.370 nan 0.000 0.470 130 V N 1.264 121.260 119.914 0.137 0.000 2.307 130 V HA -0.197 3.921 4.120 -0.004 0.000 0.245 130 V C 1.844 178.035 176.094 0.161 0.000 1.045 130 V CA 1.626 64.002 62.300 0.127 0.000 1.024 130 V CB -0.362 31.571 31.823 0.183 0.000 0.651 130 V HN 0.043 nan 8.190 nan 0.000 0.449 131 D N -1.020 119.531 120.400 0.251 0.000 2.104 131 D HA -0.213 4.425 4.640 -0.004 0.000 0.194 131 D C 1.912 178.345 176.300 0.221 0.000 0.994 131 D CA 1.662 55.814 54.000 0.254 0.000 0.830 131 D CB -0.290 40.665 40.800 0.259 0.000 0.959 131 D HN 0.588 nan 8.370 nan 0.000 0.452 132 Y N 1.208 121.558 120.300 0.084 0.000 2.163 132 Y HA -0.102 4.446 4.550 -0.004 0.000 0.288 132 Y C 2.241 178.162 175.900 0.035 0.000 1.136 132 Y CA 1.703 59.833 58.100 0.050 0.000 1.147 132 Y CB -0.350 38.117 38.460 0.012 0.000 0.987 132 Y HN -0.053 nan 8.280 nan 0.000 0.509 133 A N 0.657 123.552 122.820 0.126 0.000 1.908 133 A HA -0.200 4.118 4.320 -0.004 0.000 0.218 133 A C 2.104 179.702 177.584 0.023 0.000 1.181 133 A CA 2.087 54.162 52.037 0.064 0.000 0.627 133 A CB -0.937 18.115 19.000 0.086 0.000 0.818 133 A HN 0.511 nan 8.150 nan 0.000 0.445 134 I N -0.664 119.892 120.570 -0.022 0.000 2.233 134 I HA -0.150 4.017 4.170 -0.004 0.000 0.243 134 I C 2.511 178.612 176.117 -0.027 0.000 1.093 134 I CA 1.629 62.879 61.300 -0.084 0.000 1.380 134 I CB -1.404 36.563 38.000 -0.055 0.000 1.067 134 I HN 0.436 nan 8.210 nan 0.000 0.413 135 R N 1.211 121.740 120.500 0.049 0.000 2.094 135 R HA -0.192 4.146 4.340 -0.004 0.000 0.239 135 R C 2.243 178.547 176.300 0.008 0.000 1.137 135 R CA 1.514 57.669 56.100 0.091 0.000 0.943 135 R CB 0.023 30.384 30.300 0.101 0.000 0.850 135 R HN 0.152 nan 8.270 nan 0.000 0.433 136 K N 0.007 120.318 120.400 -0.149 0.000 2.209 136 K HA -0.082 4.236 4.320 -0.004 0.000 0.204 136 K C 1.872 178.554 176.600 0.137 0.000 1.048 136 K CA 1.282 57.481 56.287 -0.147 0.000 0.940 136 K CB -0.225 31.952 32.500 -0.540 0.000 0.729 136 K HN 0.308 nan 8.250 nan 0.000 0.451 137 A N 0.172 123.048 122.820 0.093 0.000 1.929 137 A HA -0.051 4.266 4.320 -0.004 0.000 0.216 137 A C 2.007 179.473 177.584 -0.197 0.000 1.176 137 A CA 0.804 52.764 52.037 -0.129 0.000 0.628 137 A CB -0.530 18.279 19.000 -0.318 0.000 0.816 137 A HN 0.148 nan 8.150 nan 0.000 0.444 138 F N 0.092 119.912 119.950 -0.217 0.000 2.186 138 F HA -0.156 4.369 4.527 -0.004 0.000 0.299 138 F C 2.593 178.364 175.800 -0.048 0.000 1.090 138 F CA 1.753 59.536 58.000 -0.362 0.000 1.307 138 F CB -0.346 38.261 39.000 -0.656 0.000 1.019 138 F HN 0.327 nan 8.300 nan 0.000 0.489 139 Q N 0.267 120.173 119.800 0.177 0.000 2.181 139 Q HA -0.171 4.166 4.340 -0.004 0.000 0.205 139 Q C 2.219 178.281 176.000 0.104 0.000 0.980 139 Q CA 1.500 57.401 55.803 0.164 0.000 0.862 139 Q CB -0.161 28.631 28.738 0.090 0.000 0.905 139 Q HN 0.295 nan 8.270 nan 0.000 0.429 140 V N -0.326 119.589 119.914 0.002 0.000 2.407 140 V HA -0.256 3.862 4.120 -0.004 0.000 0.248 140 V C 1.418 177.389 176.094 -0.205 0.000 1.055 140 V CA 1.895 64.106 62.300 -0.148 0.000 1.049 140 V CB -0.528 31.102 31.823 -0.322 0.000 0.662 140 V HN 0.498 nan 8.190 nan 0.000 0.455 141 W N 0.007 121.359 121.300 0.086 0.000 2.539 141 W HA -0.060 4.597 4.660 -0.005 0.000 0.281 141 W C 2.829 179.462 176.519 0.189 0.000 1.220 141 W CA 0.888 58.304 57.345 0.119 0.000 1.332 141 W CB -0.512 29.002 29.460 0.090 0.000 1.095 141 W HN 0.273 nan 8.180 nan 0.000 0.571 142 S N 0.250 116.249 115.700 0.499 0.000 2.423 142 S HA -0.168 4.299 4.470 -0.004 0.000 0.231 142 S C 1.499 176.199 174.600 0.167 0.000 1.014 142 S CA 1.227 59.623 58.200 0.326 0.000 0.965 142 S CB -0.626 62.793 63.200 0.365 0.000 0.785 142 S HN 0.190 nan 8.310 nan 0.000 0.495 143 N N 1.644 120.427 118.700 0.139 0.000 2.453 143 N HA -0.008 4.730 4.740 -0.004 0.000 0.183 143 N C 1.424 176.973 175.510 0.064 0.000 1.041 143 N CA 1.345 54.439 53.050 0.074 0.000 0.900 143 N CB 0.085 38.594 38.487 0.037 0.000 0.961 143 N HN 0.687 nan 8.380 nan 0.000 0.443 144 V N -3.484 116.491 119.914 0.101 0.000 3.346 144 V HA 0.372 4.490 4.120 -0.004 0.000 0.309 144 V C 0.411 176.574 176.094 0.115 0.000 1.457 144 V CA 0.031 62.388 62.300 0.094 0.000 1.069 144 V CB -0.026 31.852 31.823 0.091 0.000 0.944 144 V HN 0.143 nan 8.190 nan 0.000 0.449 145 T N -3.526 111.091 114.554 0.104 0.000 2.778 145 T HA 0.618 4.966 4.350 -0.004 0.000 0.293 145 T C -2.776 171.900 174.700 -0.040 0.000 1.144 145 T CA -1.082 61.056 62.100 0.064 0.000 1.010 145 T CB 1.582 70.502 68.868 0.087 0.000 1.325 145 T HN -0.021 nan 8.240 nan 0.000 0.515 146 P HA 0.276 nan 4.420 nan 0.000 0.249 146 P C 0.147 177.217 177.300 -0.383 0.000 1.229 146 P CA -0.136 62.789 63.100 -0.291 0.000 0.788 146 P CB -0.177 31.229 31.700 -0.491 0.000 1.072 147 L N 0.365 121.367 121.223 -0.368 0.000 2.456 147 L HA 0.164 4.501 4.340 -0.004 0.000 0.272 147 L C 0.914 177.493 176.870 -0.486 0.000 1.189 147 L CA 0.189 54.736 54.840 -0.488 0.000 0.846 147 L CB 0.154 41.843 42.059 -0.617 0.000 1.111 147 L HN -0.206 nan 8.230 nan 0.000 0.475 148 K N 3.569 123.631 120.400 -0.562 0.000 2.323 148 K HA 0.515 4.832 4.320 -0.004 0.000 0.259 148 K C -1.113 175.055 176.600 -0.720 0.000 0.947 148 K CA -0.411 55.629 56.287 -0.411 0.000 0.819 148 K CB 1.830 34.291 32.500 -0.066 0.000 1.109 148 K HN 0.181 nan 8.250 nan 0.000 0.429 149 F N 0.434 120.286 119.950 -0.163 0.000 2.458 149 F HA 0.383 4.908 4.527 -0.003 0.000 0.336 149 F C 0.415 176.083 175.800 -0.219 0.000 1.114 149 F CA -0.521 57.300 58.000 -0.298 0.000 0.987 149 F CB 1.961 40.751 39.000 -0.350 0.000 1.130 149 F HN 0.194 nan 8.300 nan 0.000 0.458 150 S N 2.216 117.801 115.700 -0.191 0.000 2.538 150 S HA 0.396 4.864 4.470 -0.004 0.000 0.288 150 S C -0.826 173.472 174.600 -0.504 0.000 1.108 150 S CA -1.087 56.986 58.200 -0.212 0.000 0.971 150 S CB 1.954 65.062 63.200 -0.154 0.000 1.041 150 S HN 0.543 nan 8.310 nan 0.000 0.483 151 K N 3.491 123.524 120.400 -0.613 0.000 2.234 151 K HA 0.500 4.817 4.320 -0.004 0.000 0.282 151 K C -0.415 175.926 176.600 -0.430 0.000 1.039 151 K CA -0.449 55.273 56.287 -0.941 0.000 0.928 151 K CB 0.252 32.347 32.500 -0.676 0.000 1.039 151 K HN 0.731 nan 8.250 nan 0.000 0.470 152 I N 1.010 121.360 120.570 -0.367 0.000 2.693 152 I HA 0.394 4.562 4.170 -0.004 0.000 0.303 152 I C -0.283 175.770 176.117 -0.107 0.000 1.025 152 I CA -0.967 60.232 61.300 -0.168 0.000 1.086 152 I CB 2.079 40.013 38.000 -0.110 0.000 1.268 152 I HN 0.540 nan 8.210 nan 0.000 0.440 153 N N 1.747 120.420 118.700 -0.046 0.000 2.181 153 N HA 0.103 4.840 4.740 -0.004 0.000 0.207 153 N C 0.041 175.558 175.510 0.011 0.000 1.182 153 N CA 0.378 53.426 53.050 -0.003 0.000 0.893 153 N CB 1.045 39.539 38.487 0.011 0.000 1.032 153 N HN 0.902 nan 8.380 nan 0.000 0.513 154 T N -2.891 111.664 114.554 0.001 0.000 2.883 154 T HA 0.711 5.058 4.350 -0.004 0.000 0.296 154 T C 0.298 175.004 174.700 0.009 0.000 1.117 154 T CA -0.217 61.890 62.100 0.011 0.000 1.006 154 T CB 2.692 71.567 68.868 0.012 0.000 1.191 154 T HN 0.230 nan 8.240 nan 0.000 0.508 155 G N 1.360 110.170 108.800 0.017 0.000 2.795 155 G HA2 0.099 4.057 3.960 -0.004 0.000 0.664 155 G HA3 0.099 4.057 3.960 -0.004 0.000 0.664 155 G C -0.517 174.397 174.900 0.024 0.000 1.381 155 G CA -0.634 44.477 45.100 0.019 0.000 0.853 155 G HN 0.896 nan 8.290 nan 0.000 0.545 156 M N 0.999 120.617 119.600 0.030 0.000 2.146 156 M HA 0.590 5.067 4.480 -0.004 0.000 0.352 156 M C 0.922 177.243 176.300 0.036 0.000 1.343 156 M CA -0.356 54.968 55.300 0.040 0.000 1.115 156 M CB 0.266 32.894 32.600 0.047 0.000 1.657 156 M HN 1.353 nan 8.290 nan 0.000 0.471 157 A N 3.224 126.067 122.820 0.038 0.000 2.269 157 A HA 0.448 4.766 4.320 -0.004 0.000 0.319 157 A C 0.789 178.405 177.584 0.054 0.000 1.110 157 A CA -0.600 51.448 52.037 0.018 0.000 0.847 157 A CB 0.601 19.604 19.000 0.006 0.000 1.161 157 A HN 0.813 nan 8.150 nan 0.000 0.497 158 D N -0.166 120.236 120.400 0.003 0.000 2.117 158 D HA -0.004 4.634 4.640 -0.004 0.000 0.198 158 D C 0.138 176.542 176.300 0.172 0.000 0.982 158 D CA 1.682 55.704 54.000 0.037 0.000 0.828 158 D CB 0.080 40.662 40.800 -0.363 0.000 0.967 158 D HN 0.455 nan 8.370 nan 0.000 0.464 159 I N 1.510 122.146 120.570 0.108 0.000 2.439 159 I HA 0.132 4.300 4.170 -0.004 0.000 0.283 159 I C -0.942 175.310 176.117 0.225 0.000 1.023 159 I CA -0.863 60.572 61.300 0.224 0.000 1.100 159 I CB 2.353 40.505 38.000 0.254 0.000 1.238 159 I HN -0.182 nan 8.210 nan 0.000 0.445 160 L N 8.439 129.794 121.223 0.220 0.000 2.276 160 L HA 0.469 4.806 4.340 -0.004 0.000 0.286 160 L C -0.480 176.532 176.870 0.237 0.000 1.061 160 L CA -0.169 54.795 54.840 0.207 0.000 0.807 160 L CB 1.510 43.683 42.059 0.189 0.000 1.177 160 L HN 0.261 nan 8.230 nan 0.000 0.429 161 V N 6.261 126.299 119.914 0.207 0.000 2.383 161 V HA 0.512 4.630 4.120 -0.004 0.000 0.275 161 V C -0.235 175.908 176.094 0.081 0.000 1.036 161 V CA -0.491 61.907 62.300 0.163 0.000 0.889 161 V CB 1.486 33.357 31.823 0.081 0.000 0.985 161 V HN 0.552 nan 8.190 nan 0.000 0.459 162 V N 5.548 125.530 119.914 0.114 0.000 2.656 162 V HA 0.534 4.652 4.120 -0.004 0.000 0.307 162 V C -0.836 175.193 176.094 -0.108 0.000 1.051 162 V CA -0.650 61.674 62.300 0.040 0.000 0.893 162 V CB 2.095 33.942 31.823 0.039 0.000 0.999 162 V HN 0.665 nan 8.190 nan 0.000 0.426 163 F N 3.090 123.068 119.950 0.047 0.000 2.415 163 F HA 0.825 5.349 4.527 -0.005 0.000 0.348 163 F C 0.490 176.309 175.800 0.031 0.000 1.119 163 F CA -0.121 57.903 58.000 0.040 0.000 1.069 163 F CB 1.808 40.792 39.000 -0.025 0.000 1.124 163 F HN 0.639 nan 8.300 nan 0.000 0.472 164 A N 4.062 126.985 122.820 0.171 0.000 2.609 164 A HA 0.918 5.235 4.320 -0.004 0.000 0.291 164 A C -1.249 176.436 177.584 0.169 0.000 1.096 164 A CA -1.088 50.998 52.037 0.081 0.000 0.684 164 A CB 1.950 20.840 19.000 -0.183 0.000 1.282 164 A HN 0.821 nan 8.150 nan 0.000 0.412 165 R N 0.376 120.991 120.500 0.191 0.000 2.807 165 R HA 0.781 5.118 4.340 -0.004 0.000 0.276 165 R C 0.609 177.094 176.300 0.308 0.000 0.979 165 R CA -0.103 56.146 56.100 0.248 0.000 0.928 165 R CB 1.114 31.507 30.300 0.156 0.000 1.191 165 R HN 2.407 nan 8.270 nan 0.000 0.471 166 G N 1.340 110.348 108.800 0.346 0.000 2.602 166 G HA2 -0.278 3.679 3.960 -0.004 0.000 0.306 166 G HA3 -0.278 3.679 3.960 -0.004 0.000 0.306 166 G C 0.003 175.119 174.900 0.359 0.000 1.301 166 G CA 0.200 45.479 45.100 0.298 0.000 0.974 166 G HN 1.104 nan 8.290 nan 0.000 0.547 167 A N 0.865 123.810 122.820 0.209 0.000 2.401 167 A HA 0.594 4.911 4.320 -0.004 0.000 0.259 167 A C 0.765 178.436 177.584 0.146 0.000 1.103 167 A CA 0.977 53.076 52.037 0.102 0.000 0.789 167 A CB -0.014 18.985 19.000 -0.001 0.000 1.035 167 A HN 1.826 nan 8.150 nan 0.000 0.491 168 H N 1.333 120.383 119.070 -0.034 0.000 3.109 168 H HA 0.361 4.915 4.556 -0.005 0.000 0.248 168 H C 0.676 175.956 175.328 -0.079 0.000 1.177 168 H CA 0.303 56.328 56.048 -0.037 0.000 0.977 168 H CB -0.360 29.392 29.762 -0.017 0.000 2.165 168 H HN 1.599 nan 8.280 nan 0.000 0.693 169 G N 2.488 111.097 108.800 -0.318 0.000 2.179 169 G HA2 -0.278 3.680 3.960 -0.004 0.000 0.220 169 G HA3 -0.278 3.680 3.960 -0.004 0.000 0.220 169 G C 0.239 174.885 174.900 -0.423 0.000 0.990 169 G CA 0.321 45.227 45.100 -0.322 0.000 0.646 169 G HN 0.566 nan 8.290 nan 0.000 0.517 170 D N -0.755 119.388 120.400 -0.428 0.000 2.535 170 D HA 0.380 5.018 4.640 -0.004 0.000 0.229 170 D C 1.097 177.424 176.300 0.045 0.000 1.238 170 D CA -0.544 53.375 54.000 -0.134 0.000 0.824 170 D CB -0.711 40.198 40.800 0.181 0.000 1.045 170 D HN 0.672 nan 8.370 nan 0.000 0.500 171 F N -0.379 119.469 119.950 -0.169 0.000 2.825 171 F HA -0.237 4.287 4.527 -0.004 0.000 0.358 171 F C -0.069 175.430 175.800 -0.502 0.000 0.639 171 F CA 0.676 58.501 58.000 -0.292 0.000 1.153 171 F CB -2.412 36.403 39.000 -0.308 0.000 1.610 171 F HN 0.279 nan 8.300 nan 0.000 0.305 172 H N -0.522 118.518 119.070 -0.051 0.000 2.386 172 H HA 0.677 5.230 4.556 -0.005 0.000 0.232 172 H C 0.441 175.732 175.328 -0.062 0.000 1.416 172 H CA -0.112 55.891 56.048 -0.075 0.000 1.285 172 H CB 0.302 29.916 29.762 -0.247 0.000 1.625 172 H HN 0.353 nan 8.280 nan 0.000 0.521 173 A N 1.127 123.946 122.820 -0.002 0.000 2.587 173 A HA 0.049 4.366 4.320 -0.004 0.000 0.235 173 A C -0.158 177.542 177.584 0.194 0.000 1.044 173 A CA 0.189 52.267 52.037 0.068 0.000 0.754 173 A CB -0.246 18.792 19.000 0.064 0.000 0.968 173 A HN 0.380 nan 8.150 nan 0.000 0.509 174 F N 0.821 120.981 119.950 0.349 0.000 2.426 174 F HA 0.271 4.795 4.527 -0.004 0.000 0.309 174 F C 1.301 177.188 175.800 0.145 0.000 1.246 174 F CA 0.289 58.421 58.000 0.220 0.000 1.229 174 F CB 0.671 39.754 39.000 0.138 0.000 1.255 174 F HN 0.683 nan 8.300 nan 0.000 0.558 175 D N -0.931 119.677 120.400 0.347 0.000 2.720 175 D HA 0.364 5.002 4.640 -0.004 0.000 0.285 175 D C 0.554 176.924 176.300 0.117 0.000 1.359 175 D CA 0.189 54.304 54.000 0.192 0.000 0.818 175 D CB -0.062 40.836 40.800 0.163 0.000 1.108 175 D HN 0.774 nan 8.370 nan 0.000 0.474 176 G N 1.029 109.895 108.800 0.109 0.000 2.796 176 G HA2 -0.283 3.674 3.960 -0.004 0.000 0.226 176 G HA3 -0.283 3.674 3.960 -0.004 0.000 0.226 176 G C -0.419 174.477 174.900 -0.006 0.000 1.381 176 G CA -0.495 44.632 45.100 0.046 0.000 0.867 176 G HN 0.513 nan 8.290 nan 0.000 0.552 177 K N 0.842 121.223 120.400 -0.033 0.000 2.447 177 K HA 0.487 4.805 4.320 -0.004 0.000 0.281 177 K C 1.137 177.693 176.600 -0.074 0.000 1.031 177 K CA 1.403 57.643 56.287 -0.078 0.000 1.019 177 K CB -0.201 32.252 32.500 -0.079 0.000 0.918 177 K HN 2.449 nan 8.250 nan 0.000 0.476 178 G N 2.413 111.146 108.800 -0.112 0.000 2.627 178 G HA2 0.110 4.068 3.960 -0.004 0.000 0.214 178 G HA3 0.110 4.068 3.960 -0.004 0.000 0.214 178 G C 0.406 175.270 174.900 -0.061 0.000 1.331 178 G CA -0.458 44.584 45.100 -0.095 0.000 0.891 178 G HN 1.289 nan 8.290 nan 0.000 0.539 179 G N -0.660 108.121 108.800 -0.032 0.000 2.596 179 G HA2 -0.013 3.944 3.960 -0.004 0.000 0.295 179 G HA3 -0.013 3.944 3.960 -0.004 0.000 0.295 179 G C 0.531 175.438 174.900 0.013 0.000 1.240 179 G CA 0.560 45.663 45.100 0.005 0.000 0.985 179 G HN 1.866 nan 8.290 nan 0.000 0.555 180 I N 2.394 123.007 120.570 0.071 0.000 2.662 180 I HA 0.087 4.254 4.170 -0.004 0.000 0.285 180 I C 1.895 178.032 176.117 0.033 0.000 1.161 180 I CA 0.450 61.816 61.300 0.110 0.000 1.415 180 I CB 0.271 38.426 38.000 0.258 0.000 1.385 180 I HN 0.465 nan 8.210 nan 0.000 0.552 181 L N 5.299 126.524 121.223 0.003 0.000 2.307 181 L HA 0.292 4.630 4.340 -0.004 0.000 0.211 181 L C 0.881 177.750 176.870 -0.002 0.000 1.099 181 L CA 0.395 55.218 54.840 -0.028 0.000 0.816 181 L CB -0.221 41.840 42.059 0.004 0.000 0.952 181 L HN 0.805 nan 8.230 nan 0.000 0.455 182 A N -0.924 121.900 122.820 0.006 0.000 2.515 182 A HA 0.595 4.912 4.320 -0.004 0.000 0.292 182 A C -1.465 176.157 177.584 0.063 0.000 1.065 182 A CA -0.623 51.356 52.037 -0.097 0.000 0.641 182 A CB 0.916 19.693 19.000 -0.373 0.000 1.306 182 A HN 0.326 nan 8.150 nan 0.000 0.441 183 H N -1.317 117.776 119.070 0.038 0.000 3.014 183 H HA 0.874 5.427 4.556 -0.004 0.000 0.337 183 H C -0.791 174.341 175.328 -0.327 0.000 1.320 183 H CA -0.661 55.306 56.048 -0.135 0.000 1.128 183 H CB 1.518 31.165 29.762 -0.191 0.000 1.862 183 H HN 1.900 nan 8.280 nan 0.000 0.536 184 A N 1.276 123.941 122.820 -0.257 0.000 2.594 184 A HA 0.588 4.905 4.320 -0.004 0.000 0.295 184 A C -2.085 175.179 177.584 -0.534 0.000 1.071 184 A CA -0.783 51.078 52.037 -0.294 0.000 0.685 184 A CB 1.585 20.523 19.000 -0.102 0.000 1.285 184 A HN 0.404 nan 8.150 nan 0.000 0.405 185 F N 1.102 120.938 119.950 -0.190 0.000 2.443 185 F HA 0.576 5.100 4.527 -0.004 0.000 0.335 185 F C 1.302 177.026 175.800 -0.126 0.000 1.104 185 F CA 0.010 57.898 58.000 -0.187 0.000 1.013 185 F CB 1.763 40.666 39.000 -0.162 0.000 1.136 185 F HN 0.808 nan 8.300 nan 0.000 0.470 186 G N 2.183 110.972 108.800 -0.018 0.000 2.716 186 G HA2 0.294 4.252 3.960 -0.004 0.000 0.251 186 G HA3 0.294 4.252 3.960 -0.004 0.000 0.251 186 G C -2.717 172.082 174.900 -0.168 0.000 1.224 186 G CA -1.205 43.849 45.100 -0.077 0.000 0.891 186 G HN 0.353 nan 8.290 nan 0.000 0.561 187 P HA 0.319 nan 4.420 nan 0.000 0.262 187 P C 0.495 177.456 177.300 -0.566 0.000 1.182 187 P CA 0.928 63.474 63.100 -0.925 0.000 0.761 187 P CB 0.957 31.984 31.700 -1.123 0.000 0.795 188 G N 1.036 109.501 108.800 -0.558 0.000 2.342 188 G HA2 0.471 4.429 3.960 -0.004 0.000 0.297 188 G HA3 0.471 4.429 3.960 -0.004 0.000 0.297 188 G C -1.179 173.627 174.900 -0.157 0.000 1.313 188 G CA -0.425 44.514 45.100 -0.267 0.000 0.830 188 G HN 0.519 nan 8.290 nan 0.000 0.506 189 S N -1.143 114.517 115.700 -0.068 0.000 2.690 189 S HA 0.874 5.342 4.470 -0.004 0.000 0.291 189 S C 1.125 175.723 174.600 -0.004 0.000 1.138 189 S CA 0.717 58.919 58.200 0.003 0.000 1.013 189 S CB 1.393 64.603 63.200 0.015 0.000 1.053 189 S HN 2.841 nan 8.310 nan 0.000 0.539 190 G N 1.358 110.173 108.800 0.025 0.000 2.609 190 G HA2 -0.291 3.667 3.960 -0.004 0.000 0.288 190 G HA3 -0.291 3.667 3.960 -0.004 0.000 0.288 190 G C 0.601 175.496 174.900 -0.007 0.000 1.211 190 G CA 0.235 45.338 45.100 0.005 0.000 0.963 190 G HN 1.092 nan 8.290 nan 0.000 0.541 191 I N 3.555 124.071 120.570 -0.090 0.000 3.251 191 I HA 0.261 4.428 4.170 -0.004 0.000 0.277 191 I C 1.924 177.941 176.117 -0.165 0.000 1.268 191 I CA 0.949 62.137 61.300 -0.187 0.000 1.449 191 I CB -0.708 37.035 38.000 -0.429 0.000 1.083 191 I HN 0.671 nan 8.210 nan 0.000 0.464 192 G N 0.315 109.063 108.800 -0.087 0.000 2.265 192 G HA2 0.263 4.220 3.960 -0.004 0.000 0.240 192 G HA3 0.263 4.220 3.960 -0.004 0.000 0.240 192 G C 1.048 176.014 174.900 0.110 0.000 1.270 192 G CA 0.356 45.438 45.100 -0.030 0.000 0.901 192 G HN 0.615 nan 8.290 nan 0.000 0.507 193 G N 2.238 111.147 108.800 0.182 0.000 2.225 193 G HA2 -0.262 3.696 3.960 -0.004 0.000 0.254 193 G HA3 -0.262 3.696 3.960 -0.004 0.000 0.254 193 G C 0.253 175.354 174.900 0.335 0.000 0.988 193 G CA 0.365 45.722 45.100 0.427 0.000 0.625 193 G HN 0.804 nan 8.290 nan 0.000 0.527 194 D N 1.102 121.648 120.400 0.244 0.000 2.372 194 D HA 0.578 5.216 4.640 -0.004 0.000 0.243 194 D C 0.523 176.879 176.300 0.093 0.000 1.121 194 D CA 1.048 55.159 54.000 0.185 0.000 0.898 194 D CB 1.344 42.232 40.800 0.146 0.000 1.202 194 D HN 0.854 nan 8.370 nan 0.000 0.428 195 A N 2.345 125.206 122.820 0.068 0.000 2.304 195 A HA 0.453 4.770 4.320 -0.004 0.000 0.314 195 A C -0.961 176.621 177.584 -0.005 0.000 1.187 195 A CA -0.650 51.343 52.037 -0.073 0.000 0.810 195 A CB 0.455 19.436 19.000 -0.032 0.000 1.183 195 A HN 0.654 nan 8.150 nan 0.000 0.487 196 H N 1.173 120.139 119.070 -0.175 0.000 2.481 196 H HA 0.511 5.065 4.556 -0.004 0.000 0.333 196 H C -1.446 173.632 175.328 -0.417 0.000 1.066 196 H CA -0.429 55.546 56.048 -0.121 0.000 1.209 196 H CB 1.572 31.384 29.762 0.084 0.000 1.445 196 H HN 0.602 nan 8.280 nan 0.000 0.488 197 F N 1.147 120.986 119.950 -0.185 0.000 2.458 197 F HA 0.086 4.610 4.527 -0.005 0.000 0.336 197 F C 0.500 176.120 175.800 -0.299 0.000 1.114 197 F CA -1.029 56.759 58.000 -0.353 0.000 0.987 197 F CB 1.172 39.620 39.000 -0.920 0.000 1.130 197 F HN 0.522 nan 8.300 nan 0.000 0.458 198 D N 2.927 123.038 120.400 -0.482 0.000 2.346 198 D HA -0.041 4.597 4.640 -0.004 0.000 0.267 198 D C 1.202 177.567 176.300 0.109 0.000 1.320 198 D CA 0.359 53.875 54.000 -0.806 0.000 0.951 198 D CB 0.648 40.828 40.800 -1.035 0.000 1.079 198 D HN 0.598 nan 8.370 nan 0.000 0.509 199 E N 2.556 122.880 120.200 0.208 0.000 2.273 199 E HA -0.196 4.152 4.350 -0.004 0.000 0.198 199 E C 0.759 177.469 176.600 0.184 0.000 1.002 199 E CA 1.163 57.774 56.400 0.350 0.000 0.828 199 E CB 0.154 30.005 29.700 0.252 0.000 0.747 199 E HN 0.429 nan 8.360 nan 0.000 0.491 200 D N 0.491 120.924 120.400 0.054 0.000 2.348 200 D HA -0.071 4.566 4.640 -0.004 0.000 0.216 200 D C 0.098 176.338 176.300 -0.100 0.000 0.970 200 D CA 0.522 54.518 54.000 -0.007 0.000 0.889 200 D CB -0.012 40.783 40.800 -0.008 0.000 0.912 200 D HN 0.269 nan 8.370 nan 0.000 0.524 201 E N 0.023 120.084 120.200 -0.230 0.000 2.371 201 E HA 0.116 4.463 4.350 -0.004 0.000 0.257 201 E C -0.261 176.025 176.600 -0.525 0.000 1.134 201 E CA -0.560 55.526 56.400 -0.523 0.000 0.919 201 E CB 0.696 29.752 29.700 -1.074 0.000 1.025 201 E HN -0.039 nan 8.360 nan 0.000 0.438 202 F N 1.470 121.043 119.950 -0.628 0.000 2.361 202 F HA 0.274 4.801 4.527 -0.001 0.000 0.364 202 F C -1.004 174.514 175.800 -0.469 0.000 1.120 202 F CA -1.333 56.422 58.000 -0.409 0.000 1.102 202 F CB 0.321 39.186 39.000 -0.226 0.000 1.183 202 F HN 0.304 nan 8.300 nan 0.000 0.476 203 W N 5.563 126.614 121.300 -0.415 0.000 2.322 203 W HA 0.470 5.129 4.660 -0.001 0.000 0.307 203 W C 0.139 176.334 176.519 -0.541 0.000 1.220 203 W CA -0.404 56.733 57.345 -0.347 0.000 1.210 203 W CB 1.344 30.693 29.460 -0.185 0.000 1.223 203 W HN 0.624 nan 8.180 nan 0.000 0.511 204 T N -2.153 112.345 114.554 -0.093 0.000 2.916 204 T HA 0.346 4.693 4.350 -0.004 0.000 0.292 204 T C 0.915 175.628 174.700 0.023 0.000 1.064 204 T CA -0.333 61.695 62.100 -0.120 0.000 1.011 204 T CB 1.539 70.339 68.868 -0.113 0.000 1.152 204 T HN 0.442 nan 8.240 nan 0.000 0.510 205 T N -1.491 113.062 114.554 -0.002 0.000 3.023 205 T HA 0.122 4.470 4.350 -0.004 0.000 0.266 205 T C 0.685 175.189 174.700 -0.326 0.000 1.093 205 T CA 0.927 62.967 62.100 -0.101 0.000 1.129 205 T CB -0.519 68.301 68.868 -0.081 0.000 0.899 205 T HN 0.822 nan 8.240 nan 0.000 0.491 206 H N 0.826 119.972 119.070 0.127 0.000 4.071 206 H HA 0.542 5.096 4.556 -0.005 0.000 0.384 206 H C 1.400 176.758 175.328 0.049 0.000 1.441 206 H CA 0.014 56.170 56.048 0.179 0.000 1.200 206 H CB 0.513 30.337 29.762 0.104 0.000 0.860 206 H HN 0.157 nan 8.280 nan 0.000 0.765 207 S N 0.059 115.646 115.700 -0.188 0.000 2.634 207 S HA 0.108 4.575 4.470 -0.004 0.000 0.221 207 S C 1.855 176.334 174.600 -0.202 0.000 0.952 207 S CA 0.188 58.019 58.200 -0.615 0.000 0.930 207 S CB -0.369 62.066 63.200 -1.275 0.000 0.780 207 S HN 0.672 nan 8.310 nan 0.000 0.498 208 G N 1.021 109.796 108.800 -0.042 0.000 2.479 208 G HA2 0.356 4.313 3.960 -0.004 0.000 0.220 208 G HA3 0.356 4.313 3.960 -0.004 0.000 0.220 208 G C 0.710 175.658 174.900 0.081 0.000 1.115 208 G CA 0.658 45.782 45.100 0.041 0.000 0.757 208 G HN 0.844 nan 8.290 nan 0.000 0.560 209 G N -1.479 107.340 108.800 0.032 0.000 3.078 209 G HA2 0.365 4.322 3.960 -0.004 0.000 0.131 209 G HA3 0.365 4.322 3.960 -0.004 0.000 0.131 209 G C -0.939 173.910 174.900 -0.085 0.000 1.219 209 G CA 0.181 45.291 45.100 0.016 0.000 1.319 209 G HN 0.082 nan 8.290 nan 0.000 0.653 210 T N 2.548 116.958 114.554 -0.239 0.000 2.723 210 T HA 0.313 4.660 4.350 -0.004 0.000 0.297 210 T C 0.225 174.967 174.700 0.070 0.000 0.925 210 T CA -0.329 61.570 62.100 -0.334 0.000 1.030 210 T CB 0.410 68.799 68.868 -0.798 0.000 0.905 210 T HN 0.420 nan 8.240 nan 0.000 0.502 211 N N 3.397 122.312 118.700 0.359 0.000 2.440 211 N HA -0.020 4.718 4.740 -0.004 0.000 0.265 211 N C 0.955 176.764 175.510 0.499 0.000 1.239 211 N CA -0.353 52.969 53.050 0.453 0.000 0.909 211 N CB 0.647 39.480 38.487 0.576 0.000 1.066 211 N HN 0.413 nan 8.380 nan 0.000 0.474 212 L N 6.801 128.270 121.223 0.409 0.000 2.027 212 L HA -0.052 4.285 4.340 -0.004 0.000 0.206 212 L C 1.914 178.838 176.870 0.090 0.000 1.074 212 L CA 1.591 56.561 54.840 0.216 0.000 0.745 212 L CB -1.055 41.011 42.059 0.012 0.000 0.898 212 L HN 0.667 nan 8.230 nan 0.000 0.433 213 F N -0.022 119.906 119.950 -0.036 0.000 2.065 213 F HA -0.280 4.244 4.527 -0.005 0.000 0.298 213 F C 2.059 177.761 175.800 -0.164 0.000 1.112 213 F CA 2.179 60.098 58.000 -0.134 0.000 1.212 213 F CB -0.635 38.271 39.000 -0.157 0.000 0.975 213 F HN 0.078 nan 8.300 nan 0.000 0.476 214 L N -0.358 120.664 121.223 -0.335 0.000 2.017 214 L HA -0.241 4.096 4.340 -0.004 0.000 0.208 214 L C 2.405 179.140 176.870 -0.224 0.000 1.073 214 L CA 1.945 56.459 54.840 -0.544 0.000 0.745 214 L CB -1.311 40.574 42.059 -0.291 0.000 0.894 214 L HN 0.185 nan 8.230 nan 0.000 0.432 215 T N -0.075 114.547 114.554 0.113 0.000 2.720 215 T HA -0.192 4.156 4.350 -0.004 0.000 0.268 215 T C 1.998 176.811 174.700 0.189 0.000 1.037 215 T CA 1.339 63.593 62.100 0.257 0.000 1.144 215 T CB -0.285 68.889 68.868 0.510 0.000 0.864 215 T HN 0.454 nan 8.240 nan 0.000 0.444 216 A N 1.041 123.918 122.820 0.095 0.000 1.902 216 A HA -0.032 4.285 4.320 -0.004 0.000 0.217 216 A C 2.597 180.113 177.584 -0.114 0.000 1.181 216 A CA 1.261 53.335 52.037 0.062 0.000 0.623 216 A CB -1.047 17.868 19.000 -0.141 0.000 0.818 216 A HN 0.346 nan 8.150 nan 0.000 0.443 217 V N -0.285 119.460 119.914 -0.282 0.000 2.282 217 V HA -0.350 3.767 4.120 -0.004 0.000 0.249 217 V C 2.467 178.655 176.094 0.155 0.000 1.057 217 V CA 2.664 64.862 62.300 -0.170 0.000 1.032 217 V CB -1.063 30.422 31.823 -0.563 0.000 0.645 217 V HN 0.871 nan 8.190 nan 0.000 0.447 218 H N 0.180 119.236 119.070 -0.024 0.000 2.321 218 H HA -0.145 4.409 4.556 -0.003 0.000 0.300 218 H C 2.346 177.615 175.328 -0.099 0.000 1.087 218 H CA 1.978 58.027 56.048 0.001 0.000 1.319 218 H CB 0.137 29.908 29.762 0.015 0.000 1.379 218 H HN 0.370 nan 8.280 nan 0.000 0.501 219 E N 0.416 120.654 120.200 0.063 0.000 2.072 219 E HA -0.123 4.224 4.350 -0.004 0.000 0.191 219 E C 2.550 179.066 176.600 -0.141 0.000 0.985 219 E CA 1.030 57.415 56.400 -0.025 0.000 0.801 219 E CB -0.212 29.389 29.700 -0.166 0.000 0.750 219 E HN 0.611 nan 8.360 nan 0.000 0.452 220 I N 1.147 121.586 120.570 -0.218 0.000 2.264 220 I HA -0.201 3.966 4.170 -0.004 0.000 0.248 220 I C 2.492 178.299 176.117 -0.517 0.000 1.111 220 I CA 1.287 62.350 61.300 -0.395 0.000 1.382 220 I CB -0.609 36.997 38.000 -0.657 0.000 1.060 220 I HN 0.118 nan 8.210 nan 0.000 0.418 221 G N 0.211 108.654 108.800 -0.595 0.000 2.476 221 G HA2 -0.287 3.670 3.960 -0.004 0.000 0.218 221 G HA3 -0.287 3.670 3.960 -0.004 0.000 0.218 221 G C 1.532 176.134 174.900 -0.496 0.000 1.164 221 G CA 0.935 45.517 45.100 -0.863 0.000 0.768 221 G HN 0.356 nan 8.290 nan 0.000 0.560 222 H N 0.797 119.665 119.070 -0.336 0.000 2.353 222 H HA -0.008 4.545 4.556 -0.004 0.000 0.300 222 H C 3.033 178.264 175.328 -0.162 0.000 1.090 222 H CA 1.445 57.337 56.048 -0.259 0.000 1.327 222 H CB -0.517 29.095 29.762 -0.251 0.000 1.383 222 H HN 0.300 nan 8.280 nan 0.000 0.508 223 S N 0.487 116.200 115.700 0.022 0.000 2.442 223 S HA -0.048 4.420 4.470 -0.004 0.000 0.236 223 S C 2.268 177.047 174.600 0.299 0.000 1.007 223 S CA 0.546 58.837 58.200 0.152 0.000 0.965 223 S CB -0.086 63.223 63.200 0.182 0.000 0.773 223 S HN 0.286 nan 8.310 nan 0.000 0.504 224 L N -0.133 121.168 121.223 0.130 0.000 2.446 224 L HA 0.244 4.581 4.340 -0.004 0.000 0.219 224 L C 1.783 178.795 176.870 0.237 0.000 1.116 224 L CA 0.608 55.625 54.840 0.295 0.000 0.844 224 L CB -0.120 41.957 42.059 0.030 0.000 0.970 224 L HN 0.516 nan 8.230 nan 0.000 0.457 225 G N -0.310 108.511 108.800 0.036 0.000 2.227 225 G HA2 -0.150 3.807 3.960 -0.004 0.000 0.168 225 G HA3 -0.150 3.807 3.960 -0.004 0.000 0.168 225 G C 0.062 174.926 174.900 -0.061 0.000 1.006 225 G CA -0.669 44.414 45.100 -0.029 0.000 0.684 225 G HN 0.064 nan 8.290 nan 0.000 0.489 226 L N 1.422 122.585 121.223 -0.099 0.000 2.371 226 L HA 0.611 4.949 4.340 -0.004 0.000 0.272 226 L C 1.401 178.236 176.870 -0.059 0.000 1.124 226 L CA 0.076 54.847 54.840 -0.116 0.000 0.816 226 L CB 1.096 43.025 42.059 -0.217 0.000 1.129 226 L HN 0.213 nan 8.230 nan 0.000 0.448 227 G N 0.683 109.451 108.800 -0.054 0.000 2.583 227 G HA2 0.333 4.291 3.960 -0.004 0.000 0.280 227 G HA3 0.333 4.291 3.960 -0.004 0.000 0.280 227 G C -0.694 174.182 174.900 -0.039 0.000 1.376 227 G CA -0.553 44.512 45.100 -0.058 0.000 1.043 227 G HN 0.635 nan 8.290 nan 0.000 0.538 228 H N -1.197 117.928 119.070 0.092 0.000 2.615 228 H HA 0.439 4.993 4.556 -0.004 0.000 0.363 228 H C 0.317 175.693 175.328 0.080 0.000 1.148 228 H CA 0.136 56.233 56.048 0.081 0.000 1.401 228 H CB 1.409 31.221 29.762 0.085 0.000 1.461 228 H HN 0.416 nan 8.280 nan 0.000 0.588 229 S N 0.152 116.019 115.700 0.280 0.000 2.593 229 S HA 0.160 4.628 4.470 -0.004 0.000 0.297 229 S C 0.886 175.679 174.600 0.321 0.000 1.112 229 S CA -0.340 58.006 58.200 0.243 0.000 1.043 229 S CB 0.997 64.337 63.200 0.234 0.000 1.054 229 S HN 0.733 nan 8.310 nan 0.000 0.516 230 S N 1.480 117.337 115.700 0.262 0.000 2.540 230 S HA 0.163 4.630 4.470 -0.004 0.000 0.218 230 S C 0.059 174.804 174.600 0.241 0.000 0.977 230 S CA -0.284 58.101 58.200 0.308 0.000 0.918 230 S CB -0.152 63.155 63.200 0.178 0.000 0.806 230 S HN 0.712 nan 8.310 nan 0.000 0.496 231 D N 3.437 123.921 120.400 0.141 0.000 2.336 231 D HA 0.283 4.921 4.640 -0.004 0.000 0.249 231 D C -1.752 174.360 176.300 -0.313 0.000 1.213 231 D CA -2.210 51.764 54.000 -0.042 0.000 0.870 231 D CB 1.606 42.403 40.800 -0.004 0.000 1.076 231 D HN 0.041 nan 8.370 nan 0.000 0.483 232 P HA -0.132 nan 4.420 nan 0.000 0.222 232 P C 0.698 177.647 177.300 -0.584 0.000 1.142 232 P CA 1.096 63.487 63.100 -1.181 0.000 0.788 232 P CB 0.254 31.518 31.700 -0.727 0.000 0.767 233 K N -0.971 119.251 120.400 -0.297 0.000 2.418 233 K HA 0.198 4.516 4.320 -0.004 0.000 0.195 233 K C 0.986 177.540 176.600 -0.077 0.000 1.035 233 K CA -0.066 56.127 56.287 -0.157 0.000 1.003 233 K CB 0.019 32.447 32.500 -0.119 0.000 0.793 233 K HN 0.083 nan 8.250 nan 0.000 0.494 234 A N 0.953 123.754 122.820 -0.031 0.000 2.388 234 A HA 0.080 4.398 4.320 -0.004 0.000 0.257 234 A C 1.178 178.863 177.584 0.168 0.000 1.095 234 A CA -0.277 51.804 52.037 0.073 0.000 0.791 234 A CB 0.958 20.032 19.000 0.124 0.000 1.029 234 A HN 0.039 nan 8.150 nan 0.000 0.489 235 V N 2.671 122.697 119.914 0.187 0.000 2.759 235 V HA -0.125 3.992 4.120 -0.004 0.000 0.256 235 V C 1.546 177.859 176.094 0.366 0.000 1.080 235 V CA 1.769 64.229 62.300 0.267 0.000 1.101 235 V CB -0.448 31.547 31.823 0.287 0.000 0.698 235 V HN 0.784 nan 8.190 nan 0.000 0.477 236 M N -0.579 119.187 119.600 0.277 0.000 2.618 236 M HA 0.165 4.643 4.480 -0.004 0.000 0.240 236 M C 0.552 177.085 176.300 0.388 0.000 1.123 236 M CA -0.459 54.957 55.300 0.195 0.000 1.060 236 M CB -1.329 31.306 32.600 0.059 0.000 1.535 236 M HN 0.330 nan 8.290 nan 0.000 0.507 237 F N 2.883 122.948 119.950 0.192 0.000 2.602 237 F HA 0.101 4.626 4.527 -0.004 0.000 0.367 237 F C -1.386 174.459 175.800 0.075 0.000 1.126 237 F CA -1.645 56.417 58.000 0.103 0.000 1.321 237 F CB 0.471 39.502 39.000 0.053 0.000 1.094 237 F HN 0.003 nan 8.300 nan 0.000 0.594 238 P HA -0.056 nan 4.420 nan 0.000 0.225 238 P C -0.433 176.609 177.300 -0.430 0.000 1.148 238 P CA 1.251 63.929 63.100 -0.704 0.000 0.779 238 P CB 0.011 31.210 31.700 -0.836 0.000 0.780 239 T N -0.165 114.175 114.554 -0.357 0.000 2.758 239 T HA 0.215 4.563 4.350 -0.004 0.000 0.285 239 T C -0.567 174.176 174.700 0.073 0.000 0.981 239 T CA -0.515 61.531 62.100 -0.090 0.000 0.965 239 T CB 0.310 69.166 68.868 -0.019 0.000 0.927 239 T HN -0.065 nan 8.240 nan 0.000 0.448 240 Y N 3.212 123.483 120.300 -0.048 0.000 2.702 240 Y HA 0.280 4.828 4.550 -0.003 0.000 0.336 240 Y C 0.360 176.300 175.900 0.066 0.000 1.235 240 Y CA 0.449 58.546 58.100 -0.005 0.000 1.492 240 Y CB 0.402 38.856 38.460 -0.010 0.000 1.308 240 Y HN 0.528 nan 8.280 nan 0.000 0.589 241 K N 5.580 125.608 120.400 -0.620 0.000 2.561 241 K HA 0.142 4.460 4.320 -0.004 0.000 0.254 241 K C -1.992 174.305 176.600 -0.505 0.000 0.942 241 K CA -0.848 55.237 56.287 -0.337 0.000 0.818 241 K CB 1.095 33.558 32.500 -0.062 0.000 1.306 241 K HN 0.665 nan 8.250 nan 0.000 0.435 242 Y N 3.050 123.168 120.300 -0.303 0.000 2.411 242 Y HA 0.350 4.898 4.550 -0.003 0.000 0.333 242 Y C -0.781 175.095 175.900 -0.040 0.000 1.186 242 Y CA 0.512 58.533 58.100 -0.132 0.000 1.381 242 Y CB 0.800 39.306 38.460 0.077 0.000 1.273 242 Y HN 0.215 nan 8.280 nan 0.000 0.546 243 V N 5.300 124.738 119.914 -0.792 0.000 2.888 243 V HA 0.133 4.250 4.120 -0.004 0.000 0.309 243 V C -0.999 174.654 176.094 -0.734 0.000 1.114 243 V CA -1.346 60.665 62.300 -0.481 0.000 0.940 243 V CB 1.990 33.735 31.823 -0.130 0.000 1.021 243 V HN 0.758 nan 8.190 nan 0.000 0.426 244 D N 2.350 122.583 120.400 -0.279 0.000 2.487 244 D HA 0.027 4.665 4.640 -0.004 0.000 0.243 244 D C 1.123 177.410 176.300 -0.022 0.000 1.154 244 D CA -0.038 53.922 54.000 -0.067 0.000 0.876 244 D CB 0.974 41.828 40.800 0.090 0.000 1.161 244 D HN 0.507 nan 8.370 nan 0.000 0.478 245 I N 1.581 122.161 120.570 0.017 0.000 2.700 245 I HA -0.115 4.052 4.170 -0.004 0.000 0.261 245 I C 1.254 177.386 176.117 0.026 0.000 1.219 245 I CA 0.898 62.212 61.300 0.023 0.000 1.463 245 I CB -0.524 37.410 38.000 -0.110 0.000 1.092 245 I HN 0.254 nan 8.210 nan 0.000 0.452 246 N N 0.491 119.226 118.700 0.058 0.000 2.415 246 N HA 0.000 4.738 4.740 -0.004 0.000 0.176 246 N C 1.293 176.837 175.510 0.056 0.000 1.042 246 N CA 1.222 54.301 53.050 0.049 0.000 0.902 246 N CB 0.028 38.548 38.487 0.056 0.000 0.986 246 N HN 0.435 nan 8.380 nan 0.000 0.447 247 T N 0.255 114.851 114.554 0.069 0.000 3.060 247 T HA 0.114 4.461 4.350 -0.004 0.000 0.249 247 T C 0.198 174.928 174.700 0.051 0.000 1.079 247 T CA -0.410 61.716 62.100 0.043 0.000 1.013 247 T CB -0.028 68.858 68.868 0.030 0.000 0.975 247 T HN 0.092 nan 8.240 nan 0.000 0.518 248 F N 3.809 123.746 119.950 -0.022 0.000 2.538 248 F HA 0.380 4.905 4.527 -0.004 0.000 0.371 248 F C 0.357 176.141 175.800 -0.027 0.000 1.087 248 F CA -0.381 57.609 58.000 -0.016 0.000 1.250 248 F CB 0.364 39.409 39.000 0.075 0.000 1.110 248 F HN -0.192 nan 8.300 nan 0.000 0.570 249 R N 6.718 126.550 120.500 -1.113 0.000 2.651 249 R HA 0.368 4.706 4.340 -0.004 0.000 0.278 249 R C -1.184 174.422 176.300 -1.158 0.000 1.010 249 R CA -1.174 54.354 56.100 -0.953 0.000 0.896 249 R CB 1.891 31.937 30.300 -0.422 0.000 1.211 249 R HN 0.693 nan 8.270 nan 0.000 0.456 250 L N 2.036 122.743 121.223 -0.859 0.000 2.506 250 L HA 0.001 4.339 4.340 -0.004 0.000 0.281 250 L C 1.193 177.867 176.870 -0.328 0.000 1.228 250 L CA 0.433 54.959 54.840 -0.523 0.000 0.850 250 L CB 0.379 42.212 42.059 -0.376 0.000 1.110 250 L HN 0.773 nan 8.230 nan 0.000 0.496 251 S N 1.704 117.288 115.700 -0.193 0.000 2.645 251 S HA 0.345 4.812 4.470 -0.004 0.000 0.266 251 S C 0.998 175.556 174.600 -0.070 0.000 1.258 251 S CA -0.245 57.883 58.200 -0.120 0.000 0.990 251 S CB 1.515 64.672 63.200 -0.071 0.000 0.967 251 S HN 0.680 nan 8.310 nan 0.000 0.556 252 A N 0.335 123.125 122.820 -0.050 0.000 1.972 252 A HA -0.082 4.235 4.320 -0.004 0.000 0.219 252 A C 1.765 179.353 177.584 0.007 0.000 1.169 252 A CA 1.950 53.973 52.037 -0.023 0.000 0.635 252 A CB -1.389 17.597 19.000 -0.023 0.000 0.810 252 A HN 1.000 nan 8.150 nan 0.000 0.446 253 D N -0.273 120.135 120.400 0.014 0.000 2.144 253 D HA -0.148 4.489 4.640 -0.004 0.000 0.200 253 D C 1.299 177.646 176.300 0.077 0.000 0.978 253 D CA 1.467 55.492 54.000 0.042 0.000 0.833 253 D CB -0.078 40.748 40.800 0.043 0.000 0.961 253 D HN 0.394 nan 8.370 nan 0.000 0.470 254 D N -0.122 120.332 120.400 0.089 0.000 2.097 254 D HA -0.110 4.528 4.640 -0.004 0.000 0.197 254 D C 2.295 178.722 176.300 0.213 0.000 0.984 254 D CA 0.697 54.805 54.000 0.180 0.000 0.826 254 D CB -0.179 40.713 40.800 0.153 0.000 0.973 254 D HN 0.374 nan 8.370 nan 0.000 0.460 255 I N 0.870 121.511 120.570 0.118 0.000 2.179 255 I HA -0.234 3.934 4.170 -0.004 0.000 0.242 255 I C 2.595 178.783 176.117 0.118 0.000 1.088 255 I CA 1.059 62.431 61.300 0.119 0.000 1.357 255 I CB -0.092 37.934 38.000 0.044 0.000 1.051 255 I HN -0.112 nan 8.210 nan 0.000 0.409 256 R N 0.485 121.035 120.500 0.082 0.000 2.092 256 R HA -0.088 4.249 4.340 -0.004 0.000 0.231 256 R C 2.408 178.753 176.300 0.076 0.000 1.119 256 R CA 1.323 57.463 56.100 0.067 0.000 0.970 256 R CB -0.655 29.671 30.300 0.044 0.000 0.864 256 R HN 0.459 nan 8.270 nan 0.000 0.440 257 G N 1.286 110.140 108.800 0.090 0.000 2.421 257 G HA2 -0.262 3.696 3.960 -0.004 0.000 0.216 257 G HA3 -0.262 3.696 3.960 -0.004 0.000 0.216 257 G C 1.327 176.281 174.900 0.090 0.000 1.171 257 G CA 0.474 45.619 45.100 0.076 0.000 0.775 257 G HN 0.193 nan 8.290 nan 0.000 0.543 258 I N 0.486 121.155 120.570 0.164 0.000 2.353 258 I HA -0.041 4.127 4.170 -0.004 0.000 0.248 258 I C 2.756 179.003 176.117 0.217 0.000 1.119 258 I CA 1.133 62.560 61.300 0.211 0.000 1.417 258 I CB -0.191 38.020 38.000 0.352 0.000 1.078 258 I HN 0.229 nan 8.210 nan 0.000 0.421 259 Q N -0.588 119.313 119.800 0.169 0.000 2.230 259 Q HA -0.107 4.230 4.340 -0.004 0.000 0.202 259 Q C 2.215 178.262 176.000 0.079 0.000 0.963 259 Q CA 1.485 57.369 55.803 0.135 0.000 0.866 259 Q CB -0.108 28.692 28.738 0.104 0.000 0.931 259 Q HN 0.444 nan 8.270 nan 0.000 0.452 260 S N 0.873 116.601 115.700 0.048 0.000 2.419 260 S HA -0.057 4.410 4.470 -0.004 0.000 0.233 260 S C 1.831 176.401 174.600 -0.049 0.000 1.016 260 S CA 0.806 59.009 58.200 0.005 0.000 0.974 260 S CB -0.001 63.199 63.200 0.001 0.000 0.786 260 S HN 0.304 nan 8.310 nan 0.000 0.492 261 L N -1.452 119.716 121.223 -0.092 0.000 2.202 261 L HA 0.116 4.453 4.340 -0.004 0.000 0.205 261 L C 1.278 177.846 176.870 -0.503 0.000 1.083 261 L CA 1.133 55.773 54.840 -0.333 0.000 0.790 261 L CB -0.130 41.665 42.059 -0.441 0.000 0.942 261 L HN 0.347 nan 8.230 nan 0.000 0.452 262 Y N -0.828 119.519 120.300 0.078 0.000 2.563 262 Y HA 0.411 4.959 4.550 -0.004 0.000 0.250 262 Y C 1.223 177.162 175.900 0.065 0.000 1.126 262 Y CA 0.118 58.276 58.100 0.096 0.000 1.231 262 Y CB 0.798 39.306 38.460 0.080 0.000 1.288 262 Y HN 0.157 nan 8.280 nan 0.000 0.537 263 G N 1.572 110.465 108.800 0.155 0.000 2.782 263 G HA2 -0.205 3.753 3.960 -0.004 0.000 0.228 263 G HA3 -0.205 3.753 3.960 -0.004 0.000 0.228 263 G C -0.964 173.997 174.900 0.102 0.000 1.372 263 G CA -0.332 44.834 45.100 0.109 0.000 0.862 263 G HN 0.245 nan 8.290 nan 0.000 0.547 264 D N 0.027 120.468 120.400 0.069 0.000 2.437 264 D HA 0.696 5.334 4.640 -0.004 0.000 0.259 264 D C -2.383 173.935 176.300 0.031 0.000 1.118 264 D CA -1.677 52.357 54.000 0.056 0.000 1.017 264 D CB 0.165 40.993 40.800 0.047 0.000 1.120 264 D HN 0.435 nan 8.370 nan 0.000 0.541 265 P HA 0.179 nan 4.420 nan 0.000 0.272 265 P C -0.637 176.670 177.300 0.013 0.000 1.230 265 P CA -0.332 62.772 63.100 0.007 0.000 0.788 265 P CB 0.368 32.077 31.700 0.014 0.000 0.949 266 K N 0.596 121.002 120.400 0.010 0.000 2.098 266 K HA 0.276 4.593 4.320 -0.004 0.000 0.244 266 K C 0.805 177.415 176.600 0.018 0.000 1.014 266 K CA -0.558 55.741 56.287 0.020 0.000 0.917 266 K CB 0.178 32.693 32.500 0.026 0.000 1.072 266 K HN 0.335 nan 8.250 nan 0.000 0.477 267 E N 0.000 120.212 120.200 0.020 0.000 2.725 267 E HA 0.000 4.348 4.350 -0.004 0.000 0.291 267 E CA 0.000 56.410 56.400 0.017 0.000 0.976 267 E CB 0.000 29.710 29.700 0.016 0.000 0.812 267 E HN 0.000 nan 8.360 nan 0.000 0.440