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 2wo8_1_C 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 55.268 55.300 -0.053 0.000 0.988 105 M CB 0.000 32.566 32.600 -0.057 0.000 1.302 106 G N 2.433 111.191 108.800 -0.069 0.000 2.699 106 G HA2 0.564 4.524 3.960 0.001 0.000 0.246 106 G HA3 0.564 4.524 3.960 0.001 0.000 0.246 106 G C -2.387 172.459 174.900 -0.090 0.000 1.219 106 G CA -0.734 44.319 45.100 -0.078 0.000 0.866 106 G HN 0.668 nan 8.290 nan 0.000 0.572 107 P HA 0.289 nan 4.420 nan 0.000 0.269 107 P C -0.186 177.043 177.300 -0.117 0.000 1.209 107 P CA -0.114 62.916 63.100 -0.116 0.000 0.776 107 P CB 1.207 32.823 31.700 -0.141 0.000 0.876 108 V N -1.991 117.857 119.914 -0.110 0.000 3.102 108 V HA 0.528 4.648 4.120 0.001 0.000 0.312 108 V C -0.655 175.458 176.094 0.031 0.000 1.135 108 V CA -1.408 60.870 62.300 -0.036 0.000 1.022 108 V CB 1.193 32.905 31.823 -0.186 0.000 1.056 108 V HN 0.421 nan 8.190 nan 0.000 0.436 109 W N 0.985 122.461 121.300 0.294 0.000 2.210 109 W HA 0.491 5.151 4.660 0.001 0.000 0.330 109 W C 1.367 178.009 176.519 0.204 0.000 1.334 109 W CA -0.049 57.444 57.345 0.247 0.000 1.227 109 W CB 0.467 30.088 29.460 0.268 0.000 1.178 109 W HN 0.545 nan 8.180 nan 0.000 0.560 110 R N 2.101 122.781 120.500 0.300 0.000 2.388 110 R HA 0.091 4.431 4.340 0.001 0.000 0.247 110 R C -0.016 176.361 176.300 0.128 0.000 0.931 110 R CA 0.032 56.229 56.100 0.161 0.000 1.082 110 R CB -0.077 30.265 30.300 0.071 0.000 1.135 110 R HN 0.398 nan 8.270 nan 0.000 0.525 111 K N -1.954 118.573 120.400 0.212 0.000 2.509 111 K HA 0.304 4.624 4.320 0.001 0.000 0.266 111 K C -0.450 176.233 176.600 0.138 0.000 0.987 111 K CA -0.875 55.468 56.287 0.094 0.000 0.868 111 K CB 1.293 33.875 32.500 0.137 0.000 1.421 111 K HN -0.063 nan 8.250 nan 0.000 0.444 112 H N -0.894 118.228 119.070 0.086 0.000 2.604 112 H HA 0.134 4.691 4.556 0.001 0.000 0.273 112 H C -0.381 174.777 175.328 -0.283 0.000 0.971 112 H CA -0.155 55.840 56.048 -0.089 0.000 1.249 112 H CB 0.372 30.093 29.762 -0.069 0.000 1.449 112 H HN 0.349 nan 8.280 nan 0.000 0.512 113 Y N 1.608 121.871 120.300 -0.062 0.000 2.425 113 Y HA 0.271 4.821 4.550 0.001 0.000 0.347 113 Y C -0.312 175.484 175.900 -0.173 0.000 0.976 113 Y CA -0.397 57.617 58.100 -0.143 0.000 1.190 113 Y CB 0.470 38.884 38.460 -0.076 0.000 1.136 113 Y HN -0.002 nan 8.280 nan 0.000 0.517 114 I N 3.535 123.967 120.570 -0.230 0.000 2.433 114 I HA 0.344 4.514 4.170 0.001 0.000 0.292 114 I C -0.050 176.016 176.117 -0.086 0.000 1.001 114 I CA -0.784 60.378 61.300 -0.229 0.000 1.119 114 I CB 2.089 39.789 38.000 -0.501 0.000 1.289 114 I HN 0.490 nan 8.210 nan 0.000 0.438 115 T N 2.429 116.965 114.554 -0.030 0.000 2.943 115 T HA 0.687 5.037 4.350 0.001 0.000 0.284 115 T C -0.736 173.992 174.700 0.046 0.000 1.015 115 T CA -0.557 61.536 62.100 -0.013 0.000 1.042 115 T CB 1.603 70.460 68.868 -0.019 0.000 1.055 115 T HN 0.539 nan 8.240 nan 0.000 0.500 116 Y N -0.950 119.284 120.300 -0.111 0.000 2.588 116 Y HA 0.822 5.372 4.550 0.001 0.000 0.343 116 Y C -0.720 175.181 175.900 0.001 0.000 1.065 116 Y CA -1.580 56.483 58.100 -0.062 0.000 1.038 116 Y CB 1.764 40.121 38.460 -0.171 0.000 1.297 116 Y HN 0.958 nan 8.280 nan 0.000 0.467 117 R N 2.661 123.230 120.500 0.115 0.000 2.621 117 R HA 0.616 4.956 4.340 0.001 0.000 0.284 117 R C -1.954 174.433 176.300 0.145 0.000 0.998 117 R CA -0.790 55.330 56.100 0.033 0.000 0.895 117 R CB 1.650 31.974 30.300 0.039 0.000 1.195 117 R HN 0.946 nan 8.270 nan 0.000 0.450 118 I N 4.561 125.187 120.570 0.093 0.000 2.308 118 I HA 0.033 4.203 4.170 0.001 0.000 0.293 118 I C 1.103 177.200 176.117 -0.033 0.000 1.078 118 I CA -0.200 61.104 61.300 0.007 0.000 1.292 118 I CB 1.093 39.010 38.000 -0.138 0.000 1.423 118 I HN 0.766 nan 8.210 nan 0.000 0.493 119 N N 5.674 124.386 118.700 0.019 0.000 2.166 119 N HA -0.155 4.585 4.740 0.001 0.000 0.186 119 N C 0.190 175.726 175.510 0.044 0.000 1.019 119 N CA 1.278 54.358 53.050 0.050 0.000 0.856 119 N CB 0.281 38.811 38.487 0.072 0.000 0.993 119 N HN 0.805 nan 8.380 nan 0.000 0.426 120 N N -2.726 115.971 118.700 -0.005 0.000 3.227 120 N HA 0.064 4.805 4.740 0.001 0.000 0.241 120 N C -1.911 173.569 175.510 -0.049 0.000 1.480 120 N CA -0.592 52.493 53.050 0.059 0.000 0.886 120 N CB 0.511 39.069 38.487 0.119 0.000 1.406 120 N HN -0.054 nan 8.380 nan 0.000 0.514 121 Y N -0.452 119.867 120.300 0.031 0.000 2.425 121 Y HA 0.408 4.958 4.550 0.001 0.000 0.344 121 Y C 0.725 176.391 175.900 -0.390 0.000 0.969 121 Y CA -0.612 57.374 58.100 -0.189 0.000 1.052 121 Y CB 2.170 40.553 38.460 -0.128 0.000 1.215 121 Y HN 0.611 nan 8.280 nan 0.000 0.451 122 T N 4.751 118.819 114.554 -0.809 0.000 2.930 122 T HA 0.101 4.451 4.350 0.001 0.000 0.306 122 T C -1.419 173.164 174.700 -0.195 0.000 1.045 122 T CA -1.369 60.388 62.100 -0.572 0.000 1.134 122 T CB 0.640 68.999 68.868 -0.849 0.000 0.961 122 T HN 0.524 nan 8.240 nan 0.000 0.545 123 P HA 0.060 nan 4.420 nan 0.000 0.233 123 P C 0.625 177.944 177.300 0.031 0.000 1.167 123 P CA 0.456 63.555 63.100 -0.002 0.000 0.770 123 P CB 0.252 31.970 31.700 0.031 0.000 0.837 124 D N -0.144 120.288 120.400 0.053 0.000 2.182 124 D HA -0.050 4.590 4.640 0.001 0.000 0.201 124 D C 1.080 177.394 176.300 0.024 0.000 0.986 124 D CA 1.288 55.350 54.000 0.104 0.000 0.847 124 D CB -0.130 40.712 40.800 0.070 0.000 0.942 124 D HN 0.307 nan 8.370 nan 0.000 0.467 125 M N -0.060 119.526 119.600 -0.023 0.000 2.572 125 M HA 0.200 4.681 4.480 0.001 0.000 0.299 125 M C -0.403 175.879 176.300 -0.029 0.000 1.205 125 M CA -1.133 54.153 55.300 -0.024 0.000 0.876 125 M CB 2.536 35.118 32.600 -0.030 0.000 1.728 125 M HN -0.230 nan 8.290 nan 0.000 0.458 126 N N 0.976 119.663 118.700 -0.022 0.000 2.297 126 N HA 0.079 4.820 4.740 0.001 0.000 0.232 126 N C 0.473 175.941 175.510 -0.069 0.000 1.311 126 N CA -0.114 52.908 53.050 -0.047 0.000 0.897 126 N CB 0.702 39.166 38.487 -0.038 0.000 1.137 126 N HN 0.703 nan 8.380 nan 0.000 0.449 127 R N -0.143 120.265 120.500 -0.153 0.000 2.075 127 R HA -0.164 4.176 4.340 0.001 0.000 0.232 127 R C 1.580 177.826 176.300 -0.090 0.000 1.126 127 R CA 1.511 57.440 56.100 -0.285 0.000 0.963 127 R CB -0.325 29.663 30.300 -0.520 0.000 0.858 127 R HN 0.891 nan 8.270 nan 0.000 0.435 128 E N 0.460 120.631 120.200 -0.048 0.000 2.204 128 E HA -0.191 4.159 4.350 0.001 0.000 0.194 128 E C 0.666 177.322 176.600 0.094 0.000 0.989 128 E CA 1.351 57.769 56.400 0.029 0.000 0.824 128 E CB -0.163 29.540 29.700 0.004 0.000 0.756 128 E HN 0.324 nan 8.360 nan 0.000 0.477 129 D N 0.840 121.280 120.400 0.066 0.000 2.194 129 D HA -0.040 4.600 4.640 0.001 0.000 0.204 129 D C 2.146 178.536 176.300 0.149 0.000 0.964 129 D CA 0.694 54.756 54.000 0.104 0.000 0.846 129 D CB 0.080 40.908 40.800 0.046 0.000 0.962 129 D HN 0.092 nan 8.370 nan 0.000 0.490 130 V N 1.456 121.454 119.914 0.139 0.000 2.307 130 V HA -0.193 3.927 4.120 0.001 0.000 0.245 130 V C 1.830 178.056 176.094 0.220 0.000 1.045 130 V CA 1.607 64.010 62.300 0.173 0.000 1.024 130 V CB -0.311 31.676 31.823 0.274 0.000 0.651 130 V HN 0.056 nan 8.190 nan 0.000 0.449 131 D N -1.102 119.473 120.400 0.291 0.000 2.144 131 D HA -0.199 4.442 4.640 0.001 0.000 0.199 131 D C 1.904 178.342 176.300 0.229 0.000 0.984 131 D CA 1.447 55.616 54.000 0.282 0.000 0.834 131 D CB -0.257 40.703 40.800 0.267 0.000 0.955 131 D HN 0.558 nan 8.370 nan 0.000 0.465 132 Y N 1.568 121.927 120.300 0.098 0.000 2.114 132 Y HA -0.160 4.390 4.550 0.001 0.000 0.284 132 Y C 2.299 178.234 175.900 0.058 0.000 1.143 132 Y CA 1.713 59.849 58.100 0.061 0.000 1.135 132 Y CB -0.512 37.958 38.460 0.016 0.000 0.980 132 Y HN -0.051 nan 8.280 nan 0.000 0.499 133 A N 0.458 123.306 122.820 0.047 0.000 1.908 133 A HA -0.191 4.130 4.320 0.001 0.000 0.218 133 A C 2.175 179.756 177.584 -0.005 0.000 1.181 133 A CA 2.034 54.088 52.037 0.028 0.000 0.627 133 A CB -0.963 18.087 19.000 0.084 0.000 0.818 133 A HN 0.496 nan 8.150 nan 0.000 0.445 134 I N -0.569 119.980 120.570 -0.036 0.000 2.202 134 I HA -0.172 3.998 4.170 0.001 0.000 0.242 134 I C 2.546 178.638 176.117 -0.041 0.000 1.091 134 I CA 1.739 62.978 61.300 -0.103 0.000 1.368 134 I CB -1.318 36.662 38.000 -0.033 0.000 1.058 134 I HN 0.452 nan 8.210 nan 0.000 0.410 135 R N 1.187 121.729 120.500 0.071 0.000 2.083 135 R HA -0.188 4.152 4.340 0.001 0.000 0.237 135 R C 2.237 178.550 176.300 0.022 0.000 1.137 135 R CA 1.448 57.624 56.100 0.126 0.000 0.951 135 R CB 0.046 30.428 30.300 0.135 0.000 0.851 135 R HN 0.176 nan 8.270 nan 0.000 0.434 136 K N 0.083 120.405 120.400 -0.130 0.000 2.148 136 K HA -0.064 4.256 4.320 0.001 0.000 0.204 136 K C 1.950 178.648 176.600 0.164 0.000 1.050 136 K CA 1.263 57.492 56.287 -0.096 0.000 0.942 136 K CB -0.277 31.953 32.500 -0.451 0.000 0.724 136 K HN 0.290 nan 8.250 nan 0.000 0.446 137 A N 0.504 123.360 122.820 0.061 0.000 1.898 137 A HA -0.094 4.226 4.320 0.001 0.000 0.216 137 A C 2.023 179.444 177.584 -0.271 0.000 1.181 137 A CA 1.043 52.924 52.037 -0.261 0.000 0.620 137 A CB -0.607 18.098 19.000 -0.491 0.000 0.819 137 A HN 0.158 nan 8.150 nan 0.000 0.442 138 F N -0.071 119.737 119.950 -0.238 0.000 2.186 138 F HA -0.138 4.390 4.527 0.001 0.000 0.299 138 F C 2.567 178.336 175.800 -0.053 0.000 1.090 138 F CA 1.637 59.416 58.000 -0.368 0.000 1.307 138 F CB -0.441 38.164 39.000 -0.658 0.000 1.019 138 F HN 0.331 nan 8.300 nan 0.000 0.489 139 Q N 0.264 120.170 119.800 0.177 0.000 2.181 139 Q HA -0.167 4.174 4.340 0.001 0.000 0.205 139 Q C 2.214 178.275 176.000 0.101 0.000 0.980 139 Q CA 1.465 57.365 55.803 0.162 0.000 0.862 139 Q CB -0.120 28.676 28.738 0.096 0.000 0.905 139 Q HN 0.291 nan 8.270 nan 0.000 0.429 140 V N -0.379 119.538 119.914 0.004 0.000 2.343 140 V HA -0.267 3.853 4.120 0.001 0.000 0.247 140 V C 1.511 177.477 176.094 -0.214 0.000 1.051 140 V CA 2.047 64.261 62.300 -0.142 0.000 1.036 140 V CB -0.583 31.067 31.823 -0.289 0.000 0.654 140 V HN 0.517 nan 8.190 nan 0.000 0.451 141 W N 0.236 121.576 121.300 0.067 0.000 2.494 141 W HA -0.072 4.588 4.660 0.001 0.000 0.286 141 W C 2.827 179.438 176.519 0.153 0.000 1.218 141 W CA 0.970 58.371 57.345 0.093 0.000 1.313 141 W CB -0.572 28.927 29.460 0.065 0.000 1.105 141 W HN 0.296 nan 8.180 nan 0.000 0.561 142 S N 0.160 116.142 115.700 0.471 0.000 2.447 142 S HA -0.162 4.308 4.470 0.001 0.000 0.233 142 S C 1.539 176.203 174.600 0.107 0.000 1.006 142 S CA 1.180 59.534 58.200 0.256 0.000 0.957 142 S CB -0.614 62.727 63.200 0.234 0.000 0.773 142 S HN 0.184 nan 8.310 nan 0.000 0.507 143 N N 1.866 120.629 118.700 0.105 0.000 2.223 143 N HA -0.053 4.687 4.740 0.001 0.000 0.185 143 N C 1.414 176.945 175.510 0.035 0.000 1.016 143 N CA 1.562 54.640 53.050 0.046 0.000 0.863 143 N CB -0.294 38.205 38.487 0.021 0.000 0.983 143 N HN 0.668 nan 8.380 nan 0.000 0.429 144 V N -3.258 116.695 119.914 0.065 0.000 3.176 144 V HA 0.410 4.530 4.120 0.001 0.000 0.332 144 V C 0.292 176.433 176.094 0.078 0.000 1.414 144 V CA -0.030 62.308 62.300 0.064 0.000 1.133 144 V CB -0.297 31.569 31.823 0.071 0.000 1.088 144 V HN 0.187 nan 8.190 nan 0.000 0.473 145 T N -3.643 110.938 114.554 0.044 0.000 2.787 145 T HA 0.575 4.925 4.350 0.001 0.000 0.297 145 T C -2.826 171.797 174.700 -0.128 0.000 1.221 145 T CA -0.938 61.158 62.100 -0.007 0.000 1.006 145 T CB 1.772 70.641 68.868 0.001 0.000 1.328 145 T HN -0.021 nan 8.240 nan 0.000 0.509 146 P HA 0.266 nan 4.420 nan 0.000 0.253 146 P C 0.128 177.101 177.300 -0.546 0.000 1.260 146 P CA -0.160 62.706 63.100 -0.391 0.000 0.800 146 P CB -0.103 31.274 31.700 -0.538 0.000 1.162 147 L N 0.422 121.334 121.223 -0.520 0.000 2.397 147 L HA 0.257 4.598 4.340 0.001 0.000 0.271 147 L C 0.896 177.281 176.870 -0.809 0.000 1.148 147 L CA -0.002 54.430 54.840 -0.680 0.000 0.825 147 L CB 0.337 41.946 42.059 -0.751 0.000 1.117 147 L HN -0.207 nan 8.230 nan 0.000 0.456 148 K N 3.189 122.974 120.400 -1.025 0.000 2.378 148 K HA 0.552 4.872 4.320 0.001 0.000 0.252 148 K C -1.227 174.787 176.600 -0.977 0.000 0.931 148 K CA -0.489 55.263 56.287 -0.890 0.000 0.794 148 K CB 2.276 34.215 32.500 -0.934 0.000 1.181 148 K HN 0.181 nan 8.250 nan 0.000 0.425 149 F N 0.226 120.049 119.950 -0.211 0.000 2.495 149 F HA 0.422 4.950 4.527 0.001 0.000 0.327 149 F C 0.363 176.118 175.800 -0.075 0.000 1.103 149 F CA -0.640 57.229 58.000 -0.219 0.000 0.949 149 F CB 2.114 40.860 39.000 -0.423 0.000 1.142 149 F HN 0.190 nan 8.300 nan 0.000 0.457 150 S N 1.839 117.593 115.700 0.090 0.000 2.557 150 S HA 0.392 4.863 4.470 0.001 0.000 0.291 150 S C -0.845 173.594 174.600 -0.269 0.000 1.116 150 S CA -1.068 57.127 58.200 -0.008 0.000 0.992 150 S CB 1.874 65.070 63.200 -0.005 0.000 1.028 150 S HN 0.574 nan 8.310 nan 0.000 0.484 151 K N 3.517 123.654 120.400 -0.438 0.000 2.234 151 K HA 0.548 4.869 4.320 0.001 0.000 0.282 151 K C -0.506 175.874 176.600 -0.366 0.000 1.039 151 K CA -0.466 55.327 56.287 -0.824 0.000 0.928 151 K CB 0.240 32.371 32.500 -0.615 0.000 1.039 151 K HN 0.721 nan 8.250 nan 0.000 0.470 152 I N 0.858 121.237 120.570 -0.318 0.000 2.740 152 I HA 0.419 4.589 4.170 0.001 0.000 0.303 152 I C -0.327 175.736 176.117 -0.090 0.000 1.044 152 I CA -0.985 60.228 61.300 -0.143 0.000 1.064 152 I CB 2.191 40.135 38.000 -0.093 0.000 1.249 152 I HN 0.506 nan 8.210 nan 0.000 0.433 153 N N 1.849 120.527 118.700 -0.037 0.000 2.184 153 N HA 0.135 4.875 4.740 0.001 0.000 0.206 153 N C -0.254 175.265 175.510 0.014 0.000 1.151 153 N CA 0.300 53.350 53.050 0.001 0.000 0.878 153 N CB 0.883 39.380 38.487 0.016 0.000 1.014 153 N HN 0.908 nan 8.380 nan 0.000 0.512 154 T N -3.183 111.375 114.554 0.006 0.000 2.868 154 T HA 0.724 5.075 4.350 0.001 0.000 0.306 154 T C 0.239 174.947 174.700 0.014 0.000 1.224 154 T CA -0.363 61.747 62.100 0.015 0.000 1.012 154 T CB 2.576 71.453 68.868 0.015 0.000 1.221 154 T HN 0.226 nan 8.240 nan 0.000 0.499 155 G N 0.702 109.514 108.800 0.021 0.000 2.757 155 G HA2 0.017 3.977 3.960 0.001 0.000 0.638 155 G HA3 0.017 3.977 3.960 0.001 0.000 0.638 155 G C -0.479 174.440 174.900 0.031 0.000 1.344 155 G CA -0.387 44.727 45.100 0.023 0.000 0.855 155 G HN 1.162 nan 8.290 nan 0.000 0.537 156 M N 1.196 120.818 119.600 0.037 0.000 2.162 156 M HA 0.601 5.081 4.480 0.001 0.000 0.356 156 M C 0.733 177.069 176.300 0.060 0.000 1.303 156 M CA 0.137 55.468 55.300 0.051 0.000 1.116 156 M CB 0.404 33.035 32.600 0.052 0.000 1.632 156 M HN 1.522 nan 8.290 nan 0.000 0.469 157 A N 3.866 126.731 122.820 0.076 0.000 2.282 157 A HA 0.328 4.648 4.320 0.001 0.000 0.319 157 A C 0.414 178.082 177.584 0.141 0.000 1.121 157 A CA -0.740 51.349 52.037 0.087 0.000 0.836 157 A CB 0.512 19.562 19.000 0.084 0.000 1.146 157 A HN 0.914 nan 8.150 nan 0.000 0.494 158 D N 0.171 120.669 120.400 0.164 0.000 2.117 158 D HA -0.030 4.610 4.640 0.001 0.000 0.198 158 D C 0.219 176.738 176.300 0.365 0.000 0.982 158 D CA 1.683 55.854 54.000 0.286 0.000 0.828 158 D CB 0.040 40.978 40.800 0.231 0.000 0.967 158 D HN 0.495 nan 8.370 nan 0.000 0.464 159 I N 1.322 122.056 120.570 0.274 0.000 2.418 159 I HA 0.154 4.325 4.170 0.001 0.000 0.287 159 I C -0.881 175.415 176.117 0.299 0.000 1.008 159 I CA -0.888 60.607 61.300 0.324 0.000 1.104 159 I CB 2.371 40.561 38.000 0.316 0.000 1.264 159 I HN -0.198 nan 8.210 nan 0.000 0.438 160 L N 8.381 129.774 121.223 0.283 0.000 2.272 160 L HA 0.461 4.802 4.340 0.001 0.000 0.289 160 L C -0.476 176.574 176.870 0.300 0.000 1.032 160 L CA -0.315 54.680 54.840 0.258 0.000 0.810 160 L CB 1.509 43.701 42.059 0.222 0.000 1.205 160 L HN 0.263 nan 8.230 nan 0.000 0.422 161 V N 6.292 126.366 119.914 0.266 0.000 2.383 161 V HA 0.522 4.643 4.120 0.001 0.000 0.275 161 V C -0.187 175.983 176.094 0.127 0.000 1.036 161 V CA -0.478 61.960 62.300 0.230 0.000 0.889 161 V CB 1.490 33.420 31.823 0.179 0.000 0.985 161 V HN 0.526 nan 8.190 nan 0.000 0.459 162 V N 5.356 125.354 119.914 0.141 0.000 2.735 162 V HA 0.558 4.679 4.120 0.001 0.000 0.310 162 V C -0.821 175.202 176.094 -0.118 0.000 1.061 162 V CA -0.725 61.592 62.300 0.028 0.000 0.913 162 V CB 2.174 33.954 31.823 -0.072 0.000 1.005 162 V HN 0.642 nan 8.190 nan 0.000 0.428 163 F N 2.459 122.412 119.950 0.004 0.000 2.427 163 F HA 0.829 5.357 4.527 0.001 0.000 0.346 163 F C 0.436 176.223 175.800 -0.021 0.000 1.120 163 F CA -0.207 57.786 58.000 -0.010 0.000 1.033 163 F CB 1.902 40.857 39.000 -0.075 0.000 1.126 163 F HN 0.638 nan 8.300 nan 0.000 0.462 164 A N 4.201 127.084 122.820 0.105 0.000 2.594 164 A HA 0.857 5.177 4.320 0.001 0.000 0.295 164 A C -1.175 176.473 177.584 0.107 0.000 1.071 164 A CA -1.032 51.010 52.037 0.008 0.000 0.685 164 A CB 1.859 20.635 19.000 -0.374 0.000 1.285 164 A HN 0.829 nan 8.150 nan 0.000 0.405 165 R N 1.051 121.636 120.500 0.141 0.000 2.854 165 R HA 0.811 5.151 4.340 0.001 0.000 0.271 165 R C 0.608 177.061 176.300 0.256 0.000 0.996 165 R CA -0.044 56.181 56.100 0.208 0.000 0.961 165 R CB 1.098 31.485 30.300 0.146 0.000 1.182 165 R HN 2.370 nan 8.270 nan 0.000 0.479 166 G N 1.109 110.081 108.800 0.286 0.000 2.594 166 G HA2 -0.303 3.657 3.960 0.001 0.000 0.297 166 G HA3 -0.303 3.657 3.960 0.001 0.000 0.297 166 G C -0.077 175.000 174.900 0.294 0.000 1.273 166 G CA 0.193 45.435 45.100 0.237 0.000 0.974 166 G HN 1.089 nan 8.290 nan 0.000 0.552 167 A N 1.034 123.952 122.820 0.164 0.000 2.450 167 A HA 0.579 4.899 4.320 0.001 0.000 0.255 167 A C 0.778 178.474 177.584 0.186 0.000 1.096 167 A CA 1.002 53.094 52.037 0.092 0.000 0.778 167 A CB -0.096 18.910 19.000 0.009 0.000 1.031 167 A HN 1.841 nan 8.150 nan 0.000 0.494 168 H N 1.689 120.774 119.070 0.026 0.000 2.904 168 H HA 0.359 4.915 4.556 0.001 0.000 0.242 168 H C 0.651 176.003 175.328 0.040 0.000 1.193 168 H CA 0.173 56.245 56.048 0.041 0.000 0.946 168 H CB -0.476 29.320 29.762 0.056 0.000 2.135 168 H HN 1.592 nan 8.280 nan 0.000 0.652 169 G N 1.772 110.503 108.800 -0.116 0.000 2.132 169 G HA2 -0.260 3.700 3.960 0.001 0.000 0.228 169 G HA3 -0.260 3.700 3.960 0.001 0.000 0.228 169 G C -0.451 174.405 174.900 -0.074 0.000 1.000 169 G CA 0.417 45.477 45.100 -0.068 0.000 0.693 169 G HN 0.817 nan 8.290 nan 0.000 0.515 170 D N -1.413 118.901 120.400 -0.143 0.000 2.758 170 D HA 0.549 5.189 4.640 0.001 0.000 0.279 170 D C 1.418 177.740 176.300 0.037 0.000 1.111 170 D CA -0.729 53.270 54.000 -0.001 0.000 1.109 170 D CB -0.409 40.480 40.800 0.148 0.000 1.428 170 D HN 0.524 nan 8.370 nan 0.000 0.586 171 F N -0.911 119.021 119.950 -0.030 0.000 2.287 171 F HA -0.009 4.518 4.527 0.001 0.000 0.301 171 F C 0.709 176.525 175.800 0.027 0.000 1.069 171 F CA 0.850 58.850 58.000 -0.001 0.000 1.372 171 F CB -0.136 38.884 39.000 0.033 0.000 1.056 171 F HN 0.276 nan 8.300 nan 0.000 0.523 172 H N 0.258 118.686 119.070 -1.070 0.000 3.128 172 H HA 0.521 5.077 4.556 0.001 0.000 0.336 172 H C -0.916 174.069 175.328 -0.572 0.000 1.026 172 H CA -0.681 54.722 56.048 -1.075 0.000 1.376 172 H CB 1.746 30.299 29.762 -2.016 0.000 1.882 172 H HN 0.210 nan 8.280 nan 0.000 0.479 173 A N 4.100 126.639 122.820 -0.468 0.000 2.407 173 A HA 0.347 4.668 4.320 0.001 0.000 0.248 173 A C -0.373 177.219 177.584 0.012 0.000 1.082 173 A CA -0.120 51.814 52.037 -0.171 0.000 0.785 173 A CB -0.015 18.909 19.000 -0.126 0.000 1.020 173 A HN 0.400 nan 8.150 nan 0.000 0.489 174 F N 0.485 120.600 119.950 0.275 0.000 2.440 174 F HA 0.235 4.762 4.527 0.001 0.000 0.323 174 F C 1.208 177.076 175.800 0.113 0.000 1.192 174 F CA 0.227 58.338 58.000 0.185 0.000 1.252 174 F CB 0.784 39.852 39.000 0.113 0.000 1.214 174 F HN 0.666 nan 8.300 nan 0.000 0.578 175 D N -0.598 120.005 120.400 0.337 0.000 2.593 175 D HA 0.375 5.015 4.640 0.001 0.000 0.241 175 D C 0.621 176.995 176.300 0.122 0.000 1.257 175 D CA 0.144 54.254 54.000 0.183 0.000 0.828 175 D CB -0.090 40.809 40.800 0.165 0.000 1.049 175 D HN 0.770 nan 8.370 nan 0.000 0.490 176 G N 0.784 109.656 108.800 0.121 0.000 2.828 176 G HA2 -0.263 3.697 3.960 0.001 0.000 0.463 176 G HA3 -0.263 3.697 3.960 0.001 0.000 0.463 176 G C -0.382 174.530 174.900 0.020 0.000 1.394 176 G CA -0.545 44.592 45.100 0.062 0.000 0.862 176 G HN 0.509 nan 8.290 nan 0.000 0.540 177 K N 0.563 120.956 120.400 -0.012 0.000 2.527 177 K HA 0.455 4.775 4.320 0.001 0.000 0.278 177 K C 1.330 177.898 176.600 -0.052 0.000 0.981 177 K CA 1.855 58.109 56.287 -0.056 0.000 1.009 177 K CB -0.177 32.287 32.500 -0.060 0.000 0.895 177 K HN 2.560 nan 8.250 nan 0.000 0.493 178 G N 2.089 110.836 108.800 -0.089 0.000 2.681 178 G HA2 0.076 4.036 3.960 0.001 0.000 0.220 178 G HA3 0.076 4.036 3.960 0.001 0.000 0.220 178 G C 0.532 175.411 174.900 -0.034 0.000 1.353 178 G CA -0.441 44.617 45.100 -0.070 0.000 0.872 178 G HN 1.464 nan 8.290 nan 0.000 0.557 179 G N -0.810 107.983 108.800 -0.011 0.000 2.583 179 G HA2 -0.027 3.934 3.960 0.001 0.000 0.292 179 G HA3 -0.027 3.934 3.960 0.001 0.000 0.292 179 G C 0.512 175.433 174.900 0.034 0.000 1.203 179 G CA 0.615 45.730 45.100 0.024 0.000 0.987 179 G HN 1.840 nan 8.290 nan 0.000 0.554 180 I N 2.250 122.877 120.570 0.095 0.000 2.618 180 I HA 0.143 4.313 4.170 0.001 0.000 0.284 180 I C 1.845 178.006 176.117 0.074 0.000 1.146 180 I CA 0.355 61.737 61.300 0.138 0.000 1.425 180 I CB 0.588 38.754 38.000 0.276 0.000 1.383 180 I HN 0.472 nan 8.210 nan 0.000 0.562 181 L N 5.074 126.318 121.223 0.035 0.000 2.354 181 L HA 0.305 4.645 4.340 0.001 0.000 0.212 181 L C 0.803 177.674 176.870 0.001 0.000 1.091 181 L CA 0.359 55.189 54.840 -0.016 0.000 0.828 181 L CB -0.036 42.016 42.059 -0.012 0.000 0.973 181 L HN 0.797 nan 8.230 nan 0.000 0.461 182 A N -0.897 121.938 122.820 0.025 0.000 2.566 182 A HA 0.588 4.909 4.320 0.001 0.000 0.290 182 A C -1.518 176.159 177.584 0.155 0.000 1.071 182 A CA -0.601 51.383 52.037 -0.087 0.000 0.658 182 A CB 0.990 19.790 19.000 -0.333 0.000 1.285 182 A HN 0.323 nan 8.150 nan 0.000 0.427 183 H N -1.133 118.039 119.070 0.170 0.000 3.016 183 H HA 0.876 5.432 4.556 0.001 0.000 0.362 183 H C -0.714 174.412 175.328 -0.337 0.000 1.233 183 H CA -0.631 55.382 56.048 -0.059 0.000 1.124 183 H CB 1.752 31.501 29.762 -0.022 0.000 1.850 183 H HN 1.595 nan 8.280 nan 0.000 0.549 184 A N 1.642 124.251 122.820 -0.352 0.000 2.556 184 A HA 0.645 4.965 4.320 0.001 0.000 0.294 184 A C -1.970 175.175 177.584 -0.731 0.000 1.091 184 A CA -0.795 50.993 52.037 -0.415 0.000 0.704 184 A CB 1.622 20.555 19.000 -0.112 0.000 1.300 184 A HN 0.431 nan 8.150 nan 0.000 0.406 185 F N 0.720 120.573 119.950 -0.162 0.000 2.469 185 F HA 0.595 5.123 4.527 0.001 0.000 0.332 185 F C 1.168 176.894 175.800 -0.123 0.000 1.103 185 F CA -0.297 57.582 58.000 -0.202 0.000 0.979 185 F CB 1.827 40.699 39.000 -0.213 0.000 1.137 185 F HN 0.790 nan 8.300 nan 0.000 0.463 186 G N 1.951 110.741 108.800 -0.017 0.000 2.684 186 G HA2 0.369 4.330 3.960 0.001 0.000 0.255 186 G HA3 0.369 4.330 3.960 0.001 0.000 0.255 186 G C -2.619 172.214 174.900 -0.111 0.000 1.219 186 G CA -1.210 43.864 45.100 -0.044 0.000 0.901 186 G HN 0.357 nan 8.290 nan 0.000 0.548 187 P HA 0.359 nan 4.420 nan 0.000 0.267 187 P C 0.447 177.491 177.300 -0.428 0.000 1.200 187 P CA 0.689 63.398 63.100 -0.652 0.000 0.772 187 P CB 1.168 32.313 31.700 -0.925 0.000 0.855 188 G N 0.840 109.371 108.800 -0.448 0.000 2.345 188 G HA2 0.286 4.246 3.960 0.001 0.000 0.285 188 G HA3 0.286 4.246 3.960 0.001 0.000 0.285 188 G C -0.838 173.938 174.900 -0.206 0.000 1.297 188 G CA -0.221 44.720 45.100 -0.265 0.000 0.875 188 G HN 0.642 nan 8.290 nan 0.000 0.506 189 S N -0.307 115.308 115.700 -0.142 0.000 2.603 189 S HA 0.639 5.109 4.470 0.001 0.000 0.268 189 S C 1.595 176.135 174.600 -0.101 0.000 1.317 189 S CA 1.028 59.167 58.200 -0.102 0.000 1.012 189 S CB 1.025 64.177 63.200 -0.079 0.000 0.926 189 S HN 2.835 nan 8.310 nan 0.000 0.539 190 G N 2.025 110.784 108.800 -0.069 0.000 2.677 190 G HA2 -0.356 3.604 3.960 0.001 0.000 0.321 190 G HA3 -0.356 3.604 3.960 0.001 0.000 0.321 190 G C 0.714 175.568 174.900 -0.077 0.000 1.181 190 G CA 0.519 45.579 45.100 -0.067 0.000 0.965 190 G HN 1.166 nan 8.290 nan 0.000 0.548 191 I N 3.625 124.097 120.570 -0.163 0.000 3.291 191 I HA 0.262 4.432 4.170 0.001 0.000 0.279 191 I C 1.897 177.872 176.117 -0.237 0.000 1.294 191 I CA 0.869 62.014 61.300 -0.259 0.000 1.428 191 I CB -0.718 36.945 38.000 -0.562 0.000 1.070 191 I HN 0.621 nan 8.210 nan 0.000 0.478 192 G N 0.310 109.014 108.800 -0.161 0.000 2.272 192 G HA2 0.303 4.264 3.960 0.001 0.000 0.247 192 G HA3 0.303 4.264 3.960 0.001 0.000 0.247 192 G C 0.989 175.895 174.900 0.010 0.000 1.272 192 G CA 0.338 45.381 45.100 -0.096 0.000 0.921 192 G HN 0.612 nan 8.290 nan 0.000 0.495 193 G N 2.323 111.210 108.800 0.145 0.000 2.213 193 G HA2 -0.243 3.717 3.960 0.001 0.000 0.236 193 G HA3 -0.243 3.717 3.960 0.001 0.000 0.236 193 G C 0.203 175.334 174.900 0.386 0.000 0.991 193 G CA 0.244 45.581 45.100 0.395 0.000 0.629 193 G HN 0.778 nan 8.290 nan 0.000 0.517 194 D N 1.103 121.691 120.400 0.313 0.000 2.372 194 D HA 0.607 5.247 4.640 0.001 0.000 0.243 194 D C 0.492 176.966 176.300 0.289 0.000 1.121 194 D CA 1.087 55.273 54.000 0.310 0.000 0.898 194 D CB 1.408 42.360 40.800 0.253 0.000 1.202 194 D HN 0.880 nan 8.370 nan 0.000 0.428 195 A N 2.261 125.229 122.820 0.246 0.000 2.335 195 A HA 0.492 4.813 4.320 0.001 0.000 0.304 195 A C -1.037 176.664 177.584 0.195 0.000 1.118 195 A CA -0.654 51.433 52.037 0.084 0.000 0.757 195 A CB 0.574 19.599 19.000 0.042 0.000 1.188 195 A HN 0.670 nan 8.150 nan 0.000 0.460 196 H N 0.837 119.873 119.070 -0.057 0.000 2.495 196 H HA 0.592 5.148 4.556 0.001 0.000 0.348 196 H C -1.529 173.525 175.328 -0.456 0.000 1.113 196 H CA -0.577 55.455 56.048 -0.027 0.000 1.195 196 H CB 1.944 31.909 29.762 0.339 0.000 1.521 196 H HN 0.585 nan 8.280 nan 0.000 0.509 197 F N 0.828 120.628 119.950 -0.250 0.000 2.482 197 F HA 0.093 4.620 4.527 0.001 0.000 0.331 197 F C 0.302 175.806 175.800 -0.494 0.000 1.115 197 F CA -1.015 56.679 58.000 -0.510 0.000 0.955 197 F CB 1.383 39.689 39.000 -1.158 0.000 1.136 197 F HN 0.519 nan 8.300 nan 0.000 0.452 198 D N 2.818 122.877 120.400 -0.569 0.000 2.363 198 D HA -0.045 4.595 4.640 0.001 0.000 0.263 198 D C 0.967 177.385 176.300 0.198 0.000 1.258 198 D CA 0.532 54.087 54.000 -0.741 0.000 0.907 198 D CB 0.716 40.996 40.800 -0.866 0.000 1.107 198 D HN 0.726 nan 8.370 nan 0.000 0.495 199 E N 2.300 122.629 120.200 0.215 0.000 2.472 199 E HA -0.128 4.222 4.350 0.001 0.000 0.200 199 E C 0.363 177.103 176.600 0.233 0.000 1.046 199 E CA 0.435 57.066 56.400 0.385 0.000 0.871 199 E CB 0.369 30.231 29.700 0.270 0.000 0.806 199 E HN 0.436 nan 8.360 nan 0.000 0.533 200 D N 0.724 121.190 120.400 0.110 0.000 2.349 200 D HA -0.026 4.614 4.640 0.001 0.000 0.224 200 D C 0.055 176.325 176.300 -0.050 0.000 1.029 200 D CA 0.488 54.512 54.000 0.040 0.000 0.879 200 D CB 0.223 41.043 40.800 0.033 0.000 0.906 200 D HN 0.155 nan 8.370 nan 0.000 0.528 201 E N -0.030 120.078 120.200 -0.154 0.000 2.280 201 E HA 0.170 4.520 4.350 0.001 0.000 0.261 201 E C -0.372 175.966 176.600 -0.437 0.000 1.088 201 E CA -0.730 55.396 56.400 -0.456 0.000 0.915 201 E CB 0.901 29.994 29.700 -1.011 0.000 1.141 201 E HN -0.070 nan 8.360 nan 0.000 0.433 202 F N 1.614 121.214 119.950 -0.583 0.000 2.334 202 F HA 0.276 4.804 4.527 0.001 0.000 0.367 202 F C -1.022 174.515 175.800 -0.438 0.000 1.115 202 F CA -1.398 56.377 58.000 -0.375 0.000 1.116 202 F CB 0.188 39.061 39.000 -0.213 0.000 1.230 202 F HN 0.287 nan 8.300 nan 0.000 0.484 203 W N 5.172 126.258 121.300 -0.357 0.000 2.287 203 W HA 0.481 5.141 4.660 0.001 0.000 0.313 203 W C 0.064 176.255 176.519 -0.547 0.000 1.267 203 W CA -0.353 56.795 57.345 -0.327 0.000 1.201 203 W CB 1.273 30.653 29.460 -0.133 0.000 1.196 203 W HN 0.600 nan 8.180 nan 0.000 0.536 204 T N -2.257 112.218 114.554 -0.133 0.000 2.906 204 T HA 0.314 4.664 4.350 0.001 0.000 0.295 204 T C 0.873 175.579 174.700 0.010 0.000 1.061 204 T CA -0.359 61.642 62.100 -0.164 0.000 1.000 204 T CB 1.524 70.267 68.868 -0.207 0.000 1.103 204 T HN 0.475 nan 8.240 nan 0.000 0.486 205 T N -0.754 113.797 114.554 -0.005 0.000 2.904 205 T HA 0.021 4.371 4.350 0.001 0.000 0.267 205 T C 0.799 175.347 174.700 -0.252 0.000 1.059 205 T CA 1.169 63.221 62.100 -0.079 0.000 1.137 205 T CB -0.537 68.289 68.868 -0.070 0.000 0.879 205 T HN 0.829 nan 8.240 nan 0.000 0.467 206 H N 0.990 120.111 119.070 0.084 0.000 4.310 206 H HA 0.537 5.093 4.556 0.001 0.000 0.304 206 H C 1.748 177.012 175.328 -0.108 0.000 1.419 206 H CA 0.171 56.278 56.048 0.099 0.000 1.076 206 H CB 0.315 30.104 29.762 0.045 0.000 1.065 206 H HN 0.221 nan 8.280 nan 0.000 0.636 207 S N 0.094 115.647 115.700 -0.244 0.000 2.557 207 S HA 0.133 4.603 4.470 0.001 0.000 0.223 207 S C 1.963 176.466 174.600 -0.162 0.000 0.969 207 S CA 0.160 58.052 58.200 -0.513 0.000 0.927 207 S CB -0.164 62.477 63.200 -0.932 0.000 0.806 207 S HN 0.636 nan 8.310 nan 0.000 0.489 208 G N 1.393 110.169 108.800 -0.041 0.000 2.485 208 G HA2 0.279 4.240 3.960 0.001 0.000 0.221 208 G HA3 0.279 4.240 3.960 0.001 0.000 0.221 208 G C 0.749 175.740 174.900 0.152 0.000 1.115 208 G CA 0.859 46.005 45.100 0.078 0.000 0.751 208 G HN 0.792 nan 8.290 nan 0.000 0.567 209 G N -1.608 107.215 108.800 0.037 0.000 3.551 209 G HA2 0.398 4.358 3.960 0.001 0.000 0.174 209 G HA3 0.398 4.358 3.960 0.001 0.000 0.174 209 G C -0.833 173.990 174.900 -0.128 0.000 1.280 209 G CA 0.326 45.449 45.100 0.038 0.000 1.236 209 G HN 0.139 nan 8.290 nan 0.000 0.731 210 T N 2.277 116.651 114.554 -0.300 0.000 2.749 210 T HA 0.378 4.728 4.350 0.001 0.000 0.287 210 T C -0.103 174.591 174.700 -0.011 0.000 0.970 210 T CA -0.448 61.410 62.100 -0.405 0.000 0.980 210 T CB 0.952 69.327 68.868 -0.821 0.000 0.924 210 T HN 0.400 nan 8.240 nan 0.000 0.456 211 N N 3.304 122.182 118.700 0.297 0.000 2.452 211 N HA 0.011 4.752 4.740 0.001 0.000 0.266 211 N C 0.937 176.718 175.510 0.453 0.000 1.175 211 N CA -0.380 52.923 53.050 0.421 0.000 0.945 211 N CB 0.797 39.656 38.487 0.619 0.000 1.063 211 N HN 0.427 nan 8.380 nan 0.000 0.472 212 L N 6.650 128.098 121.223 0.376 0.000 2.027 212 L HA -0.044 4.297 4.340 0.001 0.000 0.206 212 L C 1.911 178.835 176.870 0.090 0.000 1.074 212 L CA 1.625 56.608 54.840 0.238 0.000 0.745 212 L CB -1.020 41.077 42.059 0.064 0.000 0.898 212 L HN 0.684 nan 8.230 nan 0.000 0.433 213 F N -0.163 119.773 119.950 -0.025 0.000 2.095 213 F HA -0.244 4.283 4.527 0.001 0.000 0.298 213 F C 1.992 177.699 175.800 -0.155 0.000 1.104 213 F CA 2.047 59.966 58.000 -0.134 0.000 1.232 213 F CB -0.451 38.451 39.000 -0.164 0.000 0.987 213 F HN 0.077 nan 8.300 nan 0.000 0.475 214 L N -0.342 120.733 121.223 -0.247 0.000 2.056 214 L HA -0.199 4.141 4.340 0.001 0.000 0.207 214 L C 2.384 179.163 176.870 -0.152 0.000 1.078 214 L CA 1.763 56.353 54.840 -0.416 0.000 0.749 214 L CB -1.178 40.791 42.059 -0.150 0.000 0.901 214 L HN 0.165 nan 8.230 nan 0.000 0.433 215 T N -0.104 114.534 114.554 0.141 0.000 2.746 215 T HA -0.152 4.198 4.350 0.001 0.000 0.267 215 T C 2.033 176.855 174.700 0.202 0.000 1.039 215 T CA 1.248 63.511 62.100 0.271 0.000 1.142 215 T CB -0.248 68.927 68.868 0.511 0.000 0.866 215 T HN 0.433 nan 8.240 nan 0.000 0.444 216 A N 1.095 123.966 122.820 0.084 0.000 1.902 216 A HA -0.053 4.267 4.320 0.001 0.000 0.217 216 A C 2.588 180.068 177.584 -0.172 0.000 1.181 216 A CA 1.326 53.370 52.037 0.012 0.000 0.623 216 A CB -1.062 17.802 19.000 -0.227 0.000 0.818 216 A HN 0.351 nan 8.150 nan 0.000 0.443 217 V N -0.438 119.267 119.914 -0.347 0.000 2.287 217 V HA -0.327 3.794 4.120 0.001 0.000 0.248 217 V C 2.450 178.618 176.094 0.123 0.000 1.053 217 V CA 2.606 64.769 62.300 -0.230 0.000 1.027 217 V CB -1.047 30.413 31.823 -0.605 0.000 0.646 217 V HN 0.866 nan 8.190 nan 0.000 0.447 218 H N 0.268 119.319 119.070 -0.032 0.000 2.290 218 H HA -0.160 4.397 4.556 0.001 0.000 0.298 218 H C 2.364 177.639 175.328 -0.089 0.000 1.087 218 H CA 2.096 58.150 56.048 0.009 0.000 1.291 218 H CB 0.110 29.895 29.762 0.039 0.000 1.369 218 H HN 0.344 nan 8.280 nan 0.000 0.492 219 E N 0.395 120.641 120.200 0.077 0.000 2.072 219 E HA -0.129 4.221 4.350 0.001 0.000 0.191 219 E C 2.574 179.101 176.600 -0.123 0.000 0.985 219 E CA 1.098 57.496 56.400 -0.002 0.000 0.801 219 E CB -0.224 29.404 29.700 -0.121 0.000 0.750 219 E HN 0.616 nan 8.360 nan 0.000 0.452 220 I N 1.041 121.497 120.570 -0.190 0.000 2.264 220 I HA -0.202 3.968 4.170 0.001 0.000 0.248 220 I C 2.476 178.322 176.117 -0.452 0.000 1.111 220 I CA 1.177 62.285 61.300 -0.319 0.000 1.382 220 I CB -0.630 37.049 38.000 -0.535 0.000 1.060 220 I HN 0.116 nan 8.210 nan 0.000 0.418 221 G N 0.481 108.986 108.800 -0.493 0.000 2.529 221 G HA2 -0.298 3.662 3.960 0.001 0.000 0.219 221 G HA3 -0.298 3.662 3.960 0.001 0.000 0.219 221 G C 1.511 176.107 174.900 -0.507 0.000 1.177 221 G CA 1.030 45.665 45.100 -0.775 0.000 0.773 221 G HN 0.368 nan 8.290 nan 0.000 0.573 222 H N 0.637 119.517 119.070 -0.316 0.000 2.353 222 H HA -0.004 4.552 4.556 0.001 0.000 0.300 222 H C 3.069 178.315 175.328 -0.136 0.000 1.090 222 H CA 1.394 57.297 56.048 -0.242 0.000 1.327 222 H CB -0.596 29.018 29.762 -0.246 0.000 1.383 222 H HN 0.294 nan 8.280 nan 0.000 0.508 223 S N 0.540 116.266 115.700 0.044 0.000 2.419 223 S HA -0.079 4.391 4.470 0.001 0.000 0.235 223 S C 2.192 176.994 174.600 0.336 0.000 1.019 223 S CA 0.663 58.968 58.200 0.176 0.000 0.982 223 S CB -0.167 63.145 63.200 0.187 0.000 0.789 223 S HN 0.293 nan 8.310 nan 0.000 0.490 224 L N 0.010 121.313 121.223 0.133 0.000 2.558 224 L HA 0.224 4.564 4.340 0.001 0.000 0.225 224 L C 1.701 178.747 176.870 0.294 0.000 1.128 224 L CA 0.496 55.497 54.840 0.268 0.000 0.868 224 L CB -0.185 41.808 42.059 -0.111 0.000 1.006 224 L HN 0.518 nan 8.230 nan 0.000 0.454 225 G N -0.102 108.761 108.800 0.105 0.000 2.184 225 G HA2 -0.196 3.764 3.960 0.001 0.000 0.206 225 G HA3 -0.196 3.764 3.960 0.001 0.000 0.206 225 G C 0.128 175.017 174.900 -0.019 0.000 0.995 225 G CA -0.554 44.570 45.100 0.039 0.000 0.651 225 G HN 0.119 nan 8.290 nan 0.000 0.511 226 L N 0.826 122.006 121.223 -0.071 0.000 2.418 226 L HA 0.640 4.981 4.340 0.001 0.000 0.265 226 L C 1.356 178.191 176.870 -0.059 0.000 1.143 226 L CA 0.133 54.912 54.840 -0.101 0.000 0.809 226 L CB 1.160 43.088 42.059 -0.217 0.000 1.124 226 L HN 0.240 nan 8.230 nan 0.000 0.456 227 G N -0.235 108.532 108.800 -0.056 0.000 2.971 227 G HA2 0.377 4.337 3.960 0.001 0.000 0.235 227 G HA3 0.377 4.337 3.960 0.001 0.000 0.235 227 G C -0.915 173.948 174.900 -0.062 0.000 1.351 227 G CA -0.611 44.449 45.100 -0.067 0.000 1.039 227 G HN 0.629 nan 8.290 nan 0.000 0.563 228 H N -0.944 118.187 119.070 0.103 0.000 2.615 228 H HA 0.446 5.002 4.556 0.001 0.000 0.363 228 H C 0.331 175.714 175.328 0.092 0.000 1.148 228 H CA 0.295 56.400 56.048 0.094 0.000 1.401 228 H CB 1.384 31.200 29.762 0.090 0.000 1.461 228 H HN 0.394 nan 8.280 nan 0.000 0.588 229 S N 0.184 116.062 115.700 0.296 0.000 2.638 229 S HA 0.185 4.656 4.470 0.001 0.000 0.298 229 S C 0.991 175.782 174.600 0.319 0.000 1.111 229 S CA -0.256 58.093 58.200 0.250 0.000 1.027 229 S CB 1.069 64.411 63.200 0.237 0.000 1.064 229 S HN 0.739 nan 8.310 nan 0.000 0.525 230 S N 1.391 117.242 115.700 0.251 0.000 2.511 230 S HA 0.159 4.629 4.470 0.001 0.000 0.214 230 S C 0.202 174.922 174.600 0.200 0.000 0.997 230 S CA -0.200 58.163 58.200 0.272 0.000 0.908 230 S CB -0.213 63.081 63.200 0.157 0.000 0.803 230 S HN 0.729 nan 8.310 nan 0.000 0.504 231 D N 3.937 124.406 120.400 0.117 0.000 2.371 231 D HA 0.183 4.823 4.640 0.001 0.000 0.256 231 D C -1.528 174.621 176.300 -0.251 0.000 1.193 231 D CA -1.804 52.178 54.000 -0.031 0.000 0.881 231 D CB 1.647 42.449 40.800 0.004 0.000 1.143 231 D HN 0.110 nan 8.370 nan 0.000 0.473 232 P HA -0.065 nan 4.420 nan 0.000 0.234 232 P C 0.803 177.768 177.300 -0.559 0.000 1.167 232 P CA 0.651 63.150 63.100 -1.001 0.000 0.763 232 P CB 0.390 31.699 31.700 -0.652 0.000 0.835 233 K N -0.528 119.707 120.400 -0.276 0.000 2.367 233 K HA 0.251 4.572 4.320 0.001 0.000 0.194 233 K C 0.689 177.244 176.600 -0.075 0.000 1.027 233 K CA -0.163 56.030 56.287 -0.156 0.000 1.075 233 K CB 0.170 32.595 32.500 -0.125 0.000 0.845 233 K HN -0.002 nan 8.250 nan 0.000 0.529 234 A N 0.510 123.320 122.820 -0.016 0.000 2.388 234 A HA 0.095 4.415 4.320 0.001 0.000 0.257 234 A C 1.008 178.702 177.584 0.183 0.000 1.095 234 A CA -0.292 51.797 52.037 0.086 0.000 0.791 234 A CB 1.091 20.175 19.000 0.140 0.000 1.029 234 A HN 0.090 nan 8.150 nan 0.000 0.489 235 V N 2.673 122.705 119.914 0.196 0.000 2.970 235 V HA -0.108 4.013 4.120 0.001 0.000 0.260 235 V C 1.393 177.715 176.094 0.381 0.000 1.100 235 V CA 1.610 64.081 62.300 0.285 0.000 1.122 235 V CB -0.460 31.543 31.823 0.300 0.000 0.721 235 V HN 0.775 nan 8.190 nan 0.000 0.483 236 M N -0.544 119.237 119.600 0.301 0.000 2.563 236 M HA 0.189 4.669 4.480 0.001 0.000 0.231 236 M C 0.488 177.043 176.300 0.425 0.000 1.136 236 M CA -0.441 54.998 55.300 0.231 0.000 1.026 236 M CB -1.172 31.482 32.600 0.089 0.000 1.597 236 M HN 0.330 nan 8.290 nan 0.000 0.495 237 F N 4.435 124.522 119.950 0.229 0.000 2.572 237 F HA 0.134 4.662 4.527 0.000 0.000 0.370 237 F C -1.216 174.639 175.800 0.091 0.000 1.103 237 F CA -1.867 56.211 58.000 0.130 0.000 1.286 237 F CB 0.556 39.597 39.000 0.069 0.000 1.105 237 F HN 0.034 nan 8.300 nan 0.000 0.583 238 P HA -0.054 nan 4.420 nan 0.000 0.231 238 P C -0.471 176.533 177.300 -0.494 0.000 1.158 238 P CA 0.828 63.460 63.100 -0.780 0.000 0.763 238 P CB -0.352 30.780 31.700 -0.946 0.000 0.805 239 T N -3.526 110.786 114.554 -0.403 0.000 2.861 239 T HA 0.325 4.675 4.350 0.001 0.000 0.287 239 T C -0.846 173.896 174.700 0.069 0.000 1.003 239 T CA -0.998 61.028 62.100 -0.123 0.000 0.977 239 T CB 1.182 69.996 68.868 -0.089 0.000 0.996 239 T HN -0.101 nan 8.240 nan 0.000 0.448 240 Y N 2.534 122.811 120.300 -0.039 0.000 2.610 240 Y HA 0.409 4.959 4.550 0.001 0.000 0.332 240 Y C 0.351 176.297 175.900 0.076 0.000 1.201 240 Y CA 0.280 58.388 58.100 0.013 0.000 1.465 240 Y CB 0.521 38.982 38.460 0.001 0.000 1.283 240 Y HN 0.868 nan 8.280 nan 0.000 0.563 241 K N 6.639 126.761 120.400 -0.463 0.000 2.588 241 K HA 0.161 4.481 4.320 0.001 0.000 0.250 241 K C -2.114 174.198 176.600 -0.480 0.000 0.972 241 K CA -0.807 55.312 56.287 -0.280 0.000 0.821 241 K CB 0.798 33.265 32.500 -0.056 0.000 1.249 241 K HN 0.704 nan 8.250 nan 0.000 0.442 242 Y N 4.548 124.607 120.300 -0.403 0.000 2.544 242 Y HA 0.258 4.808 4.550 0.001 0.000 0.330 242 Y C -0.464 175.393 175.900 -0.072 0.000 1.136 242 Y CA 0.279 58.241 58.100 -0.231 0.000 1.417 242 Y CB 0.680 39.153 38.460 0.022 0.000 1.229 242 Y HN 0.293 nan 8.280 nan 0.000 0.532 243 V N 3.447 122.902 119.914 -0.765 0.000 2.735 243 V HA 0.394 4.514 4.120 0.001 0.000 0.310 243 V C -0.468 175.169 176.094 -0.762 0.000 1.061 243 V CA -1.279 60.739 62.300 -0.469 0.000 0.913 243 V CB 1.730 33.459 31.823 -0.157 0.000 1.005 243 V HN 0.758 nan 8.190 nan 0.000 0.428 244 D N 2.584 122.805 120.400 -0.299 0.000 2.583 244 D HA -0.019 4.621 4.640 0.001 0.000 0.232 244 D C 1.046 177.314 176.300 -0.053 0.000 1.128 244 D CA 0.588 54.549 54.000 -0.064 0.000 0.859 244 D CB 1.035 41.884 40.800 0.081 0.000 1.169 244 D HN 0.789 nan 8.370 nan 0.000 0.481 245 I N 0.957 121.544 120.570 0.028 0.000 3.111 245 I HA -0.009 4.161 4.170 0.001 0.000 0.272 245 I C 1.027 177.149 176.117 0.007 0.000 1.268 245 I CA 0.666 61.974 61.300 0.013 0.000 1.467 245 I CB -0.438 37.529 38.000 -0.056 0.000 1.087 245 I HN 0.287 nan 8.210 nan 0.000 0.467 246 N N 0.406 119.135 118.700 0.048 0.000 2.299 246 N HA 0.048 4.788 4.740 0.001 0.000 0.187 246 N C 0.869 176.405 175.510 0.043 0.000 1.099 246 N CA 0.864 53.936 53.050 0.036 0.000 0.867 246 N CB 0.254 38.769 38.487 0.047 0.000 0.974 246 N HN 0.431 nan 8.380 nan 0.000 0.477 247 T N 0.188 114.775 114.554 0.056 0.000 3.014 247 T HA 0.091 4.441 4.350 0.001 0.000 0.250 247 T C 0.349 175.066 174.700 0.027 0.000 1.060 247 T CA -0.464 61.652 62.100 0.027 0.000 1.040 247 T CB 0.062 68.938 68.868 0.013 0.000 0.971 247 T HN 0.116 nan 8.240 nan 0.000 0.497 248 F N 4.102 124.027 119.950 -0.041 0.000 2.629 248 F HA 0.275 4.803 4.527 0.001 0.000 0.377 248 F C 0.236 176.016 175.800 -0.034 0.000 1.101 248 F CA -0.092 57.891 58.000 -0.028 0.000 1.301 248 F CB 0.404 39.448 39.000 0.072 0.000 1.062 248 F HN -0.191 nan 8.300 nan 0.000 0.583 249 R N 6.563 126.365 120.500 -1.162 0.000 2.584 249 R HA 0.356 4.696 4.340 0.001 0.000 0.276 249 R C -1.214 174.392 176.300 -1.157 0.000 1.046 249 R CA -1.059 54.510 56.100 -0.885 0.000 0.906 249 R CB 1.425 31.474 30.300 -0.419 0.000 1.215 249 R HN 0.755 nan 8.270 nan 0.000 0.449 250 L N 2.073 122.829 121.223 -0.778 0.000 2.485 250 L HA 0.055 4.395 4.340 0.001 0.000 0.275 250 L C 1.269 177.942 176.870 -0.328 0.000 1.207 250 L CA 0.346 54.888 54.840 -0.498 0.000 0.855 250 L CB 0.489 42.332 42.059 -0.360 0.000 1.114 250 L HN 0.787 nan 8.230 nan 0.000 0.485 251 S N 2.229 117.801 115.700 -0.213 0.000 2.641 251 S HA 0.312 4.782 4.470 0.001 0.000 0.261 251 S C 1.014 175.567 174.600 -0.078 0.000 1.257 251 S CA -0.175 57.945 58.200 -0.134 0.000 0.983 251 S CB 1.346 64.496 63.200 -0.084 0.000 0.990 251 S HN 0.678 nan 8.310 nan 0.000 0.572 252 A N 0.074 122.863 122.820 -0.053 0.000 1.929 252 A HA -0.010 4.311 4.320 0.001 0.000 0.216 252 A C 1.775 179.364 177.584 0.009 0.000 1.176 252 A CA 1.692 53.715 52.037 -0.024 0.000 0.628 252 A CB -1.382 17.604 19.000 -0.024 0.000 0.816 252 A HN 0.983 nan 8.150 nan 0.000 0.444 253 D N -0.034 120.375 120.400 0.015 0.000 2.097 253 D HA -0.168 4.473 4.640 0.001 0.000 0.195 253 D C 1.309 177.658 176.300 0.083 0.000 0.989 253 D CA 1.572 55.598 54.000 0.044 0.000 0.827 253 D CB -0.074 40.753 40.800 0.045 0.000 0.966 253 D HN 0.371 nan 8.370 nan 0.000 0.456 254 D N -0.024 120.434 120.400 0.095 0.000 2.104 254 D HA -0.145 4.495 4.640 0.001 0.000 0.194 254 D C 2.315 178.750 176.300 0.226 0.000 0.994 254 D CA 0.772 54.886 54.000 0.189 0.000 0.830 254 D CB -0.231 40.656 40.800 0.146 0.000 0.959 254 D HN 0.399 nan 8.370 nan 0.000 0.452 255 I N 0.792 121.435 120.570 0.121 0.000 2.179 255 I HA -0.238 3.932 4.170 0.001 0.000 0.242 255 I C 2.606 178.797 176.117 0.123 0.000 1.088 255 I CA 1.023 62.396 61.300 0.122 0.000 1.357 255 I CB -0.181 37.846 38.000 0.044 0.000 1.051 255 I HN -0.102 nan 8.210 nan 0.000 0.409 256 R N 0.625 121.177 120.500 0.086 0.000 2.120 256 R HA -0.120 4.220 4.340 0.001 0.000 0.234 256 R C 2.385 178.736 176.300 0.086 0.000 1.123 256 R CA 1.408 57.552 56.100 0.073 0.000 0.975 256 R CB -0.616 29.714 30.300 0.049 0.000 0.866 256 R HN 0.475 nan 8.270 nan 0.000 0.446 257 G N 0.890 109.754 108.800 0.106 0.000 2.402 257 G HA2 -0.231 3.730 3.960 0.001 0.000 0.216 257 G HA3 -0.231 3.730 3.960 0.001 0.000 0.216 257 G C 1.318 176.283 174.900 0.107 0.000 1.162 257 G CA 0.276 45.432 45.100 0.094 0.000 0.777 257 G HN 0.192 nan 8.290 nan 0.000 0.539 258 I N 0.309 120.986 120.570 0.179 0.000 2.500 258 I HA 0.014 4.184 4.170 0.001 0.000 0.252 258 I C 2.713 178.977 176.117 0.245 0.000 1.142 258 I CA 0.949 62.384 61.300 0.226 0.000 1.451 258 I CB -0.050 38.147 38.000 0.328 0.000 1.093 258 I HN 0.197 nan 8.210 nan 0.000 0.430 259 Q N -0.649 119.260 119.800 0.181 0.000 2.230 259 Q HA -0.094 4.247 4.340 0.001 0.000 0.202 259 Q C 2.220 178.272 176.000 0.087 0.000 0.963 259 Q CA 1.370 57.257 55.803 0.140 0.000 0.866 259 Q CB -0.096 28.704 28.738 0.103 0.000 0.931 259 Q HN 0.413 nan 8.270 nan 0.000 0.452 260 S N 0.886 116.623 115.700 0.062 0.000 2.419 260 S HA -0.068 4.402 4.470 0.001 0.000 0.233 260 S C 1.817 176.395 174.600 -0.035 0.000 1.016 260 S CA 0.898 59.108 58.200 0.017 0.000 0.974 260 S CB 0.001 63.209 63.200 0.015 0.000 0.786 260 S HN 0.298 nan 8.310 nan 0.000 0.492 261 L N -1.630 119.554 121.223 -0.064 0.000 2.253 261 L HA 0.145 4.485 4.340 0.001 0.000 0.205 261 L C 1.232 177.818 176.870 -0.472 0.000 1.078 261 L CA 0.964 55.619 54.840 -0.308 0.000 0.805 261 L CB -0.111 41.706 42.059 -0.403 0.000 0.963 261 L HN 0.312 nan 8.230 nan 0.000 0.459 262 Y N -0.512 119.825 120.300 0.061 0.000 2.527 262 Y HA 0.453 5.003 4.550 0.001 0.000 0.247 262 Y C 1.211 177.133 175.900 0.037 0.000 1.138 262 Y CA 0.037 58.178 58.100 0.069 0.000 1.228 262 Y CB 0.621 39.108 38.460 0.046 0.000 1.252 262 Y HN 0.131 nan 8.280 nan 0.000 0.531 263 G N 1.601 110.484 108.800 0.139 0.000 2.829 263 G HA2 -0.213 3.747 3.960 0.001 0.000 0.628 263 G HA3 -0.213 3.747 3.960 0.001 0.000 0.628 263 G C -0.710 174.239 174.900 0.081 0.000 1.412 263 G CA -0.389 44.767 45.100 0.092 0.000 0.864 263 G HN 0.264 nan 8.290 nan 0.000 0.544 264 D N 0.070 120.501 120.400 0.051 0.000 2.433 264 D HA 0.596 5.237 4.640 0.001 0.000 0.255 264 D C -2.409 173.893 176.300 0.004 0.000 1.226 264 D CA -1.611 52.409 54.000 0.034 0.000 1.015 264 D CB -0.508 40.310 40.800 0.031 0.000 1.091 264 D HN 0.374 nan 8.370 nan 0.000 0.527 265 P HA 0.223 nan 4.420 nan 0.000 0.269 265 P C -0.115 177.176 177.300 -0.016 0.000 1.209 265 P CA 0.121 63.203 63.100 -0.030 0.000 0.776 265 P CB 0.049 31.737 31.700 -0.020 0.000 0.876 266 K N 2.443 122.830 120.400 -0.021 0.000 2.180 266 K HA 0.148 4.468 4.320 0.001 0.000 0.251 266 K C 0.673 177.280 176.600 0.011 0.000 1.014 266 K CA -0.259 56.033 56.287 0.008 0.000 0.913 266 K CB -0.169 32.347 32.500 0.025 0.000 1.008 266 K HN 0.494 nan 8.250 nan 0.000 0.490 267 E N 0.000 120.212 120.200 0.020 0.000 2.725 267 E HA 0.000 4.350 4.350 0.001 0.000 0.291 267 E CA 0.000 56.411 56.400 0.018 0.000 0.976 267 E CB 0.000 29.712 29.700 0.019 0.000 0.812 267 E HN 0.000 nan 8.360 nan 0.000 0.440