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 2wo9_1_B 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 PK 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 0.000 176.257 176.300 -0.071 0.000 1.140 105 M CA 0.000 55.264 55.300 -0.061 0.000 0.988 105 M CB 0.000 32.556 32.600 -0.073 0.000 1.302 106 G N 0.563 109.315 108.800 -0.080 0.000 2.684 106 G HA2 0.589 4.481 3.960 -0.113 0.000 0.255 106 G HA3 0.589 4.481 3.960 -0.113 0.000 0.255 106 G C -2.569 172.267 174.900 -0.108 0.000 1.219 106 G CA -0.928 44.119 45.100 -0.089 0.000 0.901 106 G HN 0.669 nan 8.290 nan 0.000 0.548 107 P HA 0.280 nan 4.420 nan 0.000 0.269 107 P C -0.172 177.025 177.300 -0.172 0.000 1.209 107 P CA -0.060 62.950 63.100 -0.149 0.000 0.776 107 P CB 1.265 32.857 31.700 -0.180 0.000 0.876 108 V N -1.501 118.315 119.914 -0.163 0.000 3.130 108 V HA 0.551 4.603 4.120 -0.113 0.000 0.310 108 V C -1.086 174.997 176.094 -0.020 0.000 1.158 108 V CA -1.403 60.839 62.300 -0.096 0.000 1.029 108 V CB 1.537 33.247 31.823 -0.188 0.000 1.057 108 V HN 0.402 nan 8.190 nan 0.000 0.436 109 W N 1.596 123.078 121.300 0.302 0.000 2.303 109 W HA 0.539 5.119 4.660 -0.133 0.000 0.318 109 W C 1.721 178.400 176.519 0.266 0.000 1.362 109 W CA 0.106 57.609 57.345 0.263 0.000 1.234 109 W CB 0.813 30.432 29.460 0.265 0.000 1.248 109 W HN 0.753 nan 8.180 nan 0.000 0.546 110 R N 2.375 123.094 120.500 0.365 0.000 2.115 110 R HA -0.067 4.205 4.340 -0.113 0.000 0.226 110 R C 0.457 176.870 176.300 0.188 0.000 1.100 110 R CA 0.935 57.166 56.100 0.219 0.000 0.980 110 R CB 0.108 30.485 30.300 0.128 0.000 0.875 110 R HN 0.454 nan 8.270 nan 0.000 0.445 111 K N -1.457 119.099 120.400 0.260 0.000 2.118 111 K HA 0.158 4.410 4.320 -0.113 0.000 0.254 111 K C -0.320 176.429 176.600 0.248 0.000 0.961 111 K CA -0.564 55.817 56.287 0.157 0.000 0.876 111 K CB 1.286 33.876 32.500 0.150 0.000 1.077 111 K HN 0.129 nan 8.250 nan 0.000 0.440 112 H N -0.387 118.722 119.070 0.064 0.000 2.575 112 H HA 0.014 4.503 4.556 -0.111 0.000 0.267 112 H C -0.681 174.576 175.328 -0.119 0.000 0.966 112 H CA -0.272 55.753 56.048 -0.039 0.000 1.165 112 H CB 0.368 30.118 29.762 -0.019 0.000 1.433 112 H HN 0.519 nan 8.280 nan 0.000 0.544 113 Y N 2.035 122.300 120.300 -0.058 0.000 2.504 113 Y HA 0.315 4.803 4.550 -0.104 0.000 0.339 113 Y C -0.785 175.004 175.900 -0.185 0.000 0.974 113 Y CA -0.706 57.310 58.100 -0.141 0.000 1.232 113 Y CB -0.063 38.347 38.460 -0.082 0.000 1.108 113 Y HN -0.019 nan 8.280 nan 0.000 0.509 114 I N 5.185 125.468 120.570 -0.479 0.000 2.493 114 I HA 0.389 4.491 4.170 -0.113 0.000 0.298 114 I C -0.074 175.816 176.117 -0.380 0.000 0.998 114 I CA -0.828 60.215 61.300 -0.429 0.000 1.137 114 I CB 2.173 39.855 38.000 -0.531 0.000 1.310 114 I HN 0.516 nan 8.210 nan 0.000 0.445 115 T N 2.058 116.466 114.554 -0.243 0.000 2.918 115 T HA 0.669 4.951 4.350 -0.113 0.000 0.286 115 T C -0.782 173.870 174.700 -0.079 0.000 1.026 115 T CA -0.618 61.369 62.100 -0.188 0.000 1.031 115 T CB 1.648 70.443 68.868 -0.120 0.000 1.046 115 T HN 0.533 nan 8.240 nan 0.000 0.479 116 Y N -0.409 119.757 120.300 -0.223 0.000 2.576 116 Y HA 0.846 5.365 4.550 -0.052 0.000 0.346 116 Y C -0.619 175.242 175.900 -0.064 0.000 1.018 116 Y CA -1.572 56.443 58.100 -0.142 0.000 1.050 116 Y CB 1.824 40.143 38.460 -0.234 0.000 1.280 116 Y HN 0.985 nan 8.280 nan 0.000 0.474 117 R N 2.841 123.421 120.500 0.133 0.000 2.584 117 R HA 0.578 4.850 4.340 -0.113 0.000 0.276 117 R C -2.055 174.322 176.300 0.129 0.000 1.046 117 R CA -0.731 55.393 56.100 0.041 0.000 0.906 117 R CB 1.639 31.953 30.300 0.022 0.000 1.215 117 R HN 0.956 nan 8.270 nan 0.000 0.449 118 I N 4.568 125.180 120.570 0.070 0.000 2.322 118 I HA 0.042 4.144 4.170 -0.113 0.000 0.292 118 I C 1.065 177.154 176.117 -0.046 0.000 1.060 118 I CA -0.267 61.016 61.300 -0.029 0.000 1.309 118 I CB 1.197 39.071 38.000 -0.210 0.000 1.415 118 I HN 0.763 nan 8.210 nan 0.000 0.492 119 N N 5.741 124.441 118.700 0.000 0.000 2.120 119 N HA -0.140 4.532 4.740 -0.113 0.000 0.188 119 N C 0.141 175.677 175.510 0.043 0.000 1.024 119 N CA 1.304 54.377 53.050 0.037 0.000 0.852 119 N CB 0.282 38.803 38.487 0.056 0.000 1.003 119 N HN 0.800 nan 8.380 nan 0.000 0.424 120 N N -2.346 116.365 118.700 0.018 0.000 2.823 120 N HA 0.069 4.740 4.740 -0.113 0.000 0.251 120 N C -1.927 173.598 175.510 0.025 0.000 1.392 120 N CA -0.568 52.535 53.050 0.089 0.000 0.864 120 N CB 0.484 39.047 38.487 0.128 0.000 1.481 120 N HN -0.044 nan 8.380 nan 0.000 0.508 121 Y N -0.154 120.180 120.300 0.055 0.000 2.364 121 Y HA 0.344 4.834 4.550 -0.101 0.000 0.340 121 Y C 0.977 176.659 175.900 -0.364 0.000 0.975 121 Y CA -0.530 57.491 58.100 -0.132 0.000 1.089 121 Y CB 1.981 40.382 38.460 -0.099 0.000 1.192 121 Y HN 0.600 nan 8.280 nan 0.000 0.454 122 T N 5.462 119.498 114.554 -0.863 0.000 2.934 122 T HA 0.042 4.324 4.350 -0.113 0.000 0.306 122 T C -1.355 173.192 174.700 -0.255 0.000 1.042 122 T CA -1.129 60.566 62.100 -0.674 0.000 1.145 122 T CB 0.553 68.808 68.868 -1.020 0.000 0.982 122 T HN 0.525 nan 8.240 nan 0.000 0.544 123 P HA 0.065 nan 4.420 nan 0.000 0.242 123 P C 0.399 177.686 177.300 -0.022 0.000 1.197 123 P CA 0.390 63.468 63.100 -0.037 0.000 0.765 123 P CB 0.275 31.982 31.700 0.011 0.000 0.936 124 D N -0.424 119.944 120.400 -0.052 0.000 2.269 124 D HA 0.047 4.619 4.640 -0.113 0.000 0.208 124 D C 1.084 177.305 176.300 -0.132 0.000 0.963 124 D CA 1.085 55.042 54.000 -0.072 0.000 0.864 124 D CB 0.006 40.670 40.800 -0.225 0.000 0.936 124 D HN 0.301 nan 8.370 nan 0.000 0.505 125 M N -0.153 119.375 119.600 -0.121 0.000 2.572 125 M HA 0.244 4.656 4.480 -0.113 0.000 0.299 125 M C -0.420 175.840 176.300 -0.066 0.000 1.205 125 M CA -0.647 54.596 55.300 -0.094 0.000 0.876 125 M CB 2.709 35.252 32.600 -0.095 0.000 1.728 125 M HN -0.317 nan 8.290 nan 0.000 0.458 126 N N 0.924 119.595 118.700 -0.048 0.000 2.407 126 N HA 0.055 4.727 4.740 -0.113 0.000 0.250 126 N C 0.563 176.039 175.510 -0.058 0.000 1.236 126 N CA -0.115 52.903 53.050 -0.054 0.000 0.879 126 N CB 0.872 39.335 38.487 -0.040 0.000 1.088 126 N HN 0.518 nan 8.380 nan 0.000 0.450 127 R N 1.771 122.194 120.500 -0.127 0.000 2.117 127 R HA -0.225 4.047 4.340 -0.113 0.000 0.243 127 R C 1.824 178.108 176.300 -0.027 0.000 1.143 127 R CA 1.605 57.583 56.100 -0.203 0.000 0.968 127 R CB -0.290 29.682 30.300 -0.547 0.000 0.863 127 R HN 0.769 nan 8.270 nan 0.000 0.444 128 E N 0.661 120.845 120.200 -0.026 0.000 2.150 128 E HA -0.184 4.098 4.350 -0.113 0.000 0.193 128 E C 0.839 177.486 176.600 0.078 0.000 0.985 128 E CA 1.263 57.681 56.400 0.030 0.000 0.814 128 E CB -0.080 29.618 29.700 -0.004 0.000 0.752 128 E HN 0.264 nan 8.360 nan 0.000 0.466 129 D N 1.102 121.530 120.400 0.047 0.000 2.162 129 D HA -0.066 4.506 4.640 -0.113 0.000 0.203 129 D C 2.243 178.613 176.300 0.117 0.000 0.967 129 D CA 0.842 54.881 54.000 0.065 0.000 0.840 129 D CB 0.008 40.808 40.800 0.000 0.000 0.972 129 D HN 0.110 nan 8.370 nan 0.000 0.482 130 V N 1.831 121.810 119.914 0.109 0.000 2.261 130 V HA -0.224 3.828 4.120 -0.113 0.000 0.246 130 V C 1.931 178.127 176.094 0.169 0.000 1.047 130 V CA 1.751 64.124 62.300 0.123 0.000 1.015 130 V CB -0.438 31.502 31.823 0.195 0.000 0.642 130 V HN 0.040 nan 8.190 nan 0.000 0.446 131 D N -1.025 119.525 120.400 0.250 0.000 2.133 131 D HA -0.229 4.343 4.640 -0.113 0.000 0.195 131 D C 1.924 178.353 176.300 0.216 0.000 0.997 131 D CA 1.782 55.931 54.000 0.250 0.000 0.840 131 D CB -0.354 40.593 40.800 0.244 0.000 0.947 131 D HN 0.588 nan 8.370 nan 0.000 0.452 132 Y N 1.365 121.714 120.300 0.080 0.000 2.163 132 Y HA -0.140 4.349 4.550 -0.101 0.000 0.288 132 Y C 2.295 178.223 175.900 0.047 0.000 1.136 132 Y CA 1.724 59.853 58.100 0.050 0.000 1.147 132 Y CB -0.462 38.002 38.460 0.006 0.000 0.987 132 Y HN -0.047 nan 8.280 nan 0.000 0.509 133 A N 0.578 123.453 122.820 0.093 0.000 1.883 133 A HA -0.197 4.055 4.320 -0.113 0.000 0.217 133 A C 2.166 179.759 177.584 0.015 0.000 1.186 133 A CA 2.071 54.143 52.037 0.059 0.000 0.624 133 A CB -0.976 18.083 19.000 0.098 0.000 0.822 133 A HN 0.503 nan 8.150 nan 0.000 0.444 134 I N -0.566 119.993 120.570 -0.019 0.000 2.202 134 I HA -0.171 3.931 4.170 -0.113 0.000 0.242 134 I C 2.552 178.661 176.117 -0.012 0.000 1.091 134 I CA 1.717 62.970 61.300 -0.077 0.000 1.368 134 I CB -1.256 36.725 38.000 -0.031 0.000 1.058 134 I HN 0.464 nan 8.210 nan 0.000 0.410 135 R N 1.246 121.786 120.500 0.066 0.000 2.091 135 R HA -0.174 4.098 4.340 -0.113 0.000 0.238 135 R C 2.206 178.515 176.300 0.015 0.000 1.136 135 R CA 1.342 57.510 56.100 0.112 0.000 0.959 135 R CB 0.062 30.427 30.300 0.107 0.000 0.856 135 R HN 0.172 nan 8.270 nan 0.000 0.437 136 K N 0.093 120.406 120.400 -0.145 0.000 2.148 136 K HA -0.040 4.212 4.320 -0.113 0.000 0.204 136 K C 1.941 178.626 176.600 0.141 0.000 1.050 136 K CA 1.167 57.381 56.287 -0.121 0.000 0.942 136 K CB -0.182 32.038 32.500 -0.467 0.000 0.724 136 K HN 0.273 nan 8.250 nan 0.000 0.446 137 A N 0.615 123.487 122.820 0.087 0.000 1.898 137 A HA -0.100 4.152 4.320 -0.113 0.000 0.216 137 A C 2.026 179.487 177.584 -0.206 0.000 1.181 137 A CA 1.042 52.980 52.037 -0.166 0.000 0.620 137 A CB -0.650 18.120 19.000 -0.383 0.000 0.819 137 A HN 0.152 nan 8.150 nan 0.000 0.442 138 F N 0.129 119.956 119.950 -0.206 0.000 2.171 138 F HA -0.196 4.400 4.527 0.115 0.000 0.300 138 F C 2.613 178.400 175.800 -0.023 0.000 1.090 138 F CA 1.797 59.608 58.000 -0.316 0.000 1.293 138 F CB -0.451 38.231 39.000 -0.529 0.000 1.013 138 F HN 0.383 nan 8.300 nan 0.000 0.486 139 Q N 0.382 120.293 119.800 0.184 0.000 2.124 139 Q HA -0.174 4.098 4.340 -0.113 0.000 0.202 139 Q C 2.225 178.281 176.000 0.094 0.000 0.977 139 Q CA 1.761 57.657 55.803 0.155 0.000 0.850 139 Q CB -0.223 28.567 28.738 0.086 0.000 0.901 139 Q HN 0.281 nan 8.270 nan 0.000 0.429 140 V N -0.078 119.833 119.914 -0.006 0.000 2.324 140 V HA -0.288 3.764 4.120 -0.113 0.000 0.250 140 V C 1.606 177.558 176.094 -0.237 0.000 1.060 140 V CA 2.242 64.440 62.300 -0.172 0.000 1.042 140 V CB -0.645 30.948 31.823 -0.384 0.000 0.650 140 V HN 0.525 nan 8.190 nan 0.000 0.450 141 W N 0.063 121.412 121.300 0.082 0.000 2.523 141 W HA -0.061 4.476 4.660 -0.204 0.000 0.278 141 W C 2.833 179.475 176.519 0.204 0.000 1.236 141 W CA 0.882 58.298 57.345 0.118 0.000 1.306 141 W CB -0.456 29.042 29.460 0.064 0.000 1.101 141 W HN 0.300 nan 8.180 nan 0.000 0.577 142 S N 0.129 116.125 115.700 0.493 0.000 2.423 142 S HA -0.166 4.236 4.470 -0.113 0.000 0.231 142 S C 1.505 176.197 174.600 0.153 0.000 1.014 142 S CA 1.151 59.533 58.200 0.304 0.000 0.965 142 S CB -0.638 62.735 63.200 0.288 0.000 0.785 142 S HN 0.198 nan 8.310 nan 0.000 0.495 143 N N 1.734 120.512 118.700 0.130 0.000 2.443 143 N HA -0.026 4.646 4.740 -0.113 0.000 0.184 143 N C 1.399 176.948 175.510 0.065 0.000 1.037 143 N CA 1.408 54.500 53.050 0.070 0.000 0.896 143 N CB -0.016 38.491 38.487 0.034 0.000 0.959 143 N HN 0.691 nan 8.380 nan 0.000 0.442 144 V N -3.652 116.325 119.914 0.105 0.000 3.253 144 V HA 0.373 4.425 4.120 -0.113 0.000 0.320 144 V C 0.321 176.499 176.094 0.139 0.000 1.442 144 V CA -0.051 62.317 62.300 0.114 0.000 1.097 144 V CB 0.017 31.911 31.823 0.119 0.000 1.008 144 V HN 0.143 nan 8.190 nan 0.000 0.463 145 T N -3.180 111.440 114.554 0.109 0.000 2.841 145 T HA 0.599 4.881 4.350 -0.113 0.000 0.296 145 T C -2.739 171.929 174.700 -0.054 0.000 1.166 145 T CA -1.064 61.061 62.100 0.041 0.000 1.007 145 T CB 1.949 70.806 68.868 -0.019 0.000 1.253 145 T HN -0.006 nan 8.240 nan 0.000 0.511 146 P HA 0.262 nan 4.420 nan 0.000 0.255 146 P C 0.015 177.123 177.300 -0.320 0.000 1.301 146 P CA -0.198 62.792 63.100 -0.182 0.000 0.817 146 P CB -0.055 31.544 31.700 -0.168 0.000 1.259 147 L N 0.474 121.441 121.223 -0.427 0.000 2.395 147 L HA 0.289 4.561 4.340 -0.113 0.000 0.269 147 L C 0.879 177.351 176.870 -0.663 0.000 1.133 147 L CA -0.302 54.165 54.840 -0.622 0.000 0.812 147 L CB 0.444 42.001 42.059 -0.837 0.000 1.125 147 L HN -0.240 nan 8.230 nan 0.000 0.452 148 K N 2.800 122.755 120.400 -0.741 0.000 2.259 148 K HA 0.589 4.841 4.320 -0.113 0.000 0.252 148 K C -1.212 174.822 176.600 -0.942 0.000 0.936 148 K CA -0.457 55.451 56.287 -0.630 0.000 0.810 148 K CB 2.083 34.388 32.500 -0.325 0.000 1.143 148 K HN 0.192 nan 8.250 nan 0.000 0.427 149 F N 0.137 119.909 119.950 -0.297 0.000 2.507 149 F HA 0.330 4.835 4.527 -0.038 0.000 0.328 149 F C 0.112 175.720 175.800 -0.320 0.000 1.136 149 F CA -0.604 57.162 58.000 -0.390 0.000 0.930 149 F CB 2.140 40.836 39.000 -0.507 0.000 1.166 149 F HN 0.180 nan 8.300 nan 0.000 0.436 150 S N 2.579 118.125 115.700 -0.257 0.000 2.502 150 S HA 0.379 4.781 4.470 -0.113 0.000 0.304 150 S C -0.617 173.679 174.600 -0.507 0.000 1.097 150 S CA -0.992 57.025 58.200 -0.307 0.000 1.045 150 S CB 1.669 64.658 63.200 -0.352 0.000 1.019 150 S HN 0.549 nan 8.310 nan 0.000 0.481 151 K N 3.934 123.941 120.400 -0.654 0.000 2.276 151 K HA 0.467 4.719 4.320 -0.113 0.000 0.283 151 K C -0.409 175.931 176.600 -0.433 0.000 1.044 151 K CA -0.375 55.342 56.287 -0.950 0.000 0.944 151 K CB 0.216 32.247 32.500 -0.782 0.000 1.012 151 K HN 0.730 nan 8.250 nan 0.000 0.472 152 I N 1.036 121.392 120.570 -0.357 0.000 2.740 152 I HA 0.397 4.499 4.170 -0.113 0.000 0.303 152 I C -0.299 175.753 176.117 -0.109 0.000 1.044 152 I CA -0.953 60.246 61.300 -0.167 0.000 1.064 152 I CB 2.153 40.089 38.000 -0.107 0.000 1.249 152 I HN 0.518 nan 8.210 nan 0.000 0.433 153 N N 1.894 120.564 118.700 -0.051 0.000 2.197 153 N HA 0.106 4.778 4.740 -0.113 0.000 0.201 153 N C -0.016 175.498 175.510 0.007 0.000 1.148 153 N CA 0.414 53.458 53.050 -0.010 0.000 0.883 153 N CB 1.013 39.503 38.487 0.006 0.000 1.012 153 N HN 0.904 nan 8.380 nan 0.000 0.507 154 T N -2.890 111.664 114.554 0.000 0.000 2.883 154 T HA 0.711 4.993 4.350 -0.113 0.000 0.301 154 T C 0.310 175.016 174.700 0.009 0.000 1.158 154 T CA -0.194 61.912 62.100 0.010 0.000 1.007 154 T CB 2.754 71.628 68.868 0.010 0.000 1.186 154 T HN 0.235 nan 8.240 nan 0.000 0.499 155 G N 0.984 109.794 108.800 0.017 0.000 2.796 155 G HA2 -0.015 3.877 3.960 -0.113 0.000 0.571 155 G HA3 -0.015 3.877 3.960 -0.113 0.000 0.571 155 G C -0.447 174.469 174.900 0.026 0.000 1.370 155 G CA -0.320 44.792 45.100 0.020 0.000 0.856 155 G HN 1.225 nan 8.290 nan 0.000 0.538 156 M N 1.224 120.844 119.600 0.033 0.000 2.108 156 M HA 0.634 5.046 4.480 -0.113 0.000 0.354 156 M C 0.656 176.985 176.300 0.047 0.000 1.229 156 M CA -0.033 55.294 55.300 0.045 0.000 1.081 156 M CB 0.493 33.124 32.600 0.051 0.000 1.606 156 M HN 1.553 nan 8.290 nan 0.000 0.467 157 A N 3.887 126.738 122.820 0.052 0.000 2.264 157 A HA 0.328 4.580 4.320 -0.113 0.000 0.304 157 A C 0.431 178.066 177.584 0.084 0.000 1.100 157 A CA -0.668 51.397 52.037 0.045 0.000 0.839 157 A CB 0.489 19.510 19.000 0.037 0.000 1.121 157 A HN 0.918 nan 8.150 nan 0.000 0.496 158 D N -0.015 120.418 120.400 0.056 0.000 2.117 158 D HA -0.025 4.547 4.640 -0.113 0.000 0.198 158 D C 0.166 176.590 176.300 0.206 0.000 0.982 158 D CA 1.674 55.736 54.000 0.103 0.000 0.828 158 D CB 0.038 40.709 40.800 -0.215 0.000 0.967 158 D HN 0.481 nan 8.370 nan 0.000 0.464 159 I N 1.509 122.169 120.570 0.151 0.000 2.382 159 I HA 0.152 4.254 4.170 -0.113 0.000 0.285 159 I C -0.799 175.464 176.117 0.244 0.000 1.007 159 I CA -0.793 60.653 61.300 0.244 0.000 1.142 159 I CB 2.139 40.303 38.000 0.274 0.000 1.289 159 I HN -0.175 nan 8.210 nan 0.000 0.453 160 L N 8.374 129.736 121.223 0.231 0.000 2.275 160 L HA 0.496 4.768 4.340 -0.113 0.000 0.288 160 L C -0.507 176.504 176.870 0.235 0.000 1.046 160 L CA -0.254 54.712 54.840 0.211 0.000 0.805 160 L CB 1.524 43.696 42.059 0.188 0.000 1.193 160 L HN 0.263 nan 8.230 nan 0.000 0.426 161 V N 6.170 126.202 119.914 0.198 0.000 2.383 161 V HA 0.535 4.587 4.120 -0.113 0.000 0.275 161 V C -0.323 175.806 176.094 0.058 0.000 1.036 161 V CA -0.461 61.929 62.300 0.150 0.000 0.889 161 V CB 1.546 33.424 31.823 0.092 0.000 0.985 161 V HN 0.552 nan 8.190 nan 0.000 0.459 162 V N 5.492 125.433 119.914 0.045 0.000 2.709 162 V HA 0.540 4.592 4.120 -0.113 0.000 0.308 162 V C -0.897 175.066 176.094 -0.219 0.000 1.062 162 V CA -0.681 61.592 62.300 -0.045 0.000 0.901 162 V CB 2.046 33.800 31.823 -0.115 0.000 1.003 162 V HN 0.648 nan 8.190 nan 0.000 0.425 163 F N 2.846 122.789 119.950 -0.012 0.000 2.427 163 F HA 0.848 5.327 4.527 -0.079 0.000 0.346 163 F C 0.477 176.267 175.800 -0.017 0.000 1.120 163 F CA -0.192 57.801 58.000 -0.011 0.000 1.033 163 F CB 1.882 40.845 39.000 -0.063 0.000 1.126 163 F HN 0.657 nan 8.300 nan 0.000 0.462 164 A N 3.937 126.830 122.820 0.122 0.000 2.606 164 A HA 0.894 5.146 4.320 -0.113 0.000 0.293 164 A C -1.169 176.501 177.584 0.143 0.000 1.082 164 A CA -1.105 50.958 52.037 0.044 0.000 0.685 164 A CB 1.869 20.728 19.000 -0.235 0.000 1.284 164 A HN 0.824 nan 8.150 nan 0.000 0.408 165 R N 0.569 121.172 120.500 0.173 0.000 2.854 165 R HA 0.819 5.091 4.340 -0.113 0.000 0.271 165 R C 0.665 177.149 176.300 0.306 0.000 0.996 165 R CA -0.106 56.144 56.100 0.249 0.000 0.961 165 R CB 0.995 31.400 30.300 0.176 0.000 1.182 165 R HN 2.381 nan 8.270 nan 0.000 0.479 166 G N 1.047 110.059 108.800 0.353 0.000 2.594 166 G HA2 -0.301 3.591 3.960 -0.113 0.000 0.297 166 G HA3 -0.301 3.591 3.960 -0.113 0.000 0.297 166 G C -0.079 175.029 174.900 0.346 0.000 1.273 166 G CA 0.130 45.409 45.100 0.299 0.000 0.974 166 G HN 1.096 nan 8.290 nan 0.000 0.552 167 A N 1.154 124.094 122.820 0.199 0.000 2.451 167 A HA 0.558 4.810 4.320 -0.113 0.000 0.266 167 A C 0.851 178.518 177.584 0.138 0.000 1.119 167 A CA 1.009 53.103 52.037 0.095 0.000 0.786 167 A CB -0.217 18.797 19.000 0.024 0.000 1.061 167 A HN 1.679 nan 8.150 nan 0.000 0.503 168 H N 1.946 121.014 119.070 -0.004 0.000 2.750 168 H HA 0.373 4.861 4.556 -0.114 0.000 0.252 168 H C 0.822 176.120 175.328 -0.048 0.000 1.176 168 H CA 0.315 56.358 56.048 -0.009 0.000 0.987 168 H CB -0.250 29.521 29.762 0.015 0.000 1.810 168 H HN 1.398 nan 8.280 nan 0.000 0.630 169 G N 2.632 111.282 108.800 -0.249 0.000 2.176 169 G HA2 -0.308 3.584 3.960 -0.113 0.000 0.232 169 G HA3 -0.308 3.584 3.960 -0.113 0.000 0.232 169 G C 0.416 175.059 174.900 -0.427 0.000 0.986 169 G CA 0.394 45.316 45.100 -0.298 0.000 0.643 169 G HN 0.576 nan 8.290 nan 0.000 0.522 170 D N -0.635 119.537 120.400 -0.380 0.000 2.424 170 D HA 0.386 4.958 4.640 -0.113 0.000 0.220 170 D C 1.154 177.454 176.300 0.000 0.000 1.150 170 D CA -0.517 53.385 54.000 -0.164 0.000 0.831 170 D CB -0.702 40.195 40.800 0.163 0.000 0.981 170 D HN 0.698 nan 8.370 nan 0.000 0.500 171 F N -0.735 119.153 119.950 -0.103 0.000 2.794 171 F HA -0.239 4.218 4.527 -0.116 0.000 0.335 171 F C -0.203 175.340 175.800 -0.428 0.000 0.653 171 F CA 0.517 58.395 58.000 -0.204 0.000 1.266 171 F CB -2.225 36.666 39.000 -0.182 0.000 1.666 171 F HN 0.255 nan 8.300 nan 0.000 0.314 172 H N -0.355 118.661 119.070 -0.090 0.000 2.379 172 H HA 0.657 5.150 4.556 -0.105 0.000 0.229 172 H C 0.265 175.500 175.328 -0.155 0.000 1.423 172 H CA -0.035 55.930 56.048 -0.138 0.000 1.375 172 H CB 0.467 30.026 29.762 -0.339 0.000 1.592 172 H HN 0.316 nan 8.280 nan 0.000 0.507 173 A N 1.567 124.358 122.820 -0.049 0.000 2.540 173 A HA 0.168 4.420 4.320 -0.113 0.000 0.239 173 A C -0.204 177.467 177.584 0.145 0.000 1.061 173 A CA 0.032 52.084 52.037 0.025 0.000 0.758 173 A CB -0.196 18.835 19.000 0.052 0.000 0.991 173 A HN 0.397 nan 8.150 nan 0.000 0.502 174 F N 0.820 120.984 119.950 0.357 0.000 2.435 174 F HA 0.237 4.687 4.527 -0.128 0.000 0.316 174 F C 1.377 177.268 175.800 0.151 0.000 1.220 174 F CA 0.398 58.535 58.000 0.228 0.000 1.241 174 F CB 0.630 39.727 39.000 0.161 0.000 1.234 174 F HN 0.694 nan 8.300 nan 0.000 0.569 175 D N -1.205 119.408 120.400 0.356 0.000 2.535 175 D HA 0.361 4.933 4.640 -0.113 0.000 0.229 175 D C 0.741 177.117 176.300 0.125 0.000 1.238 175 D CA 0.353 54.470 54.000 0.195 0.000 0.824 175 D CB 0.015 40.914 40.800 0.164 0.000 1.045 175 D HN 0.766 nan 8.370 nan 0.000 0.500 176 G N 1.004 109.878 108.800 0.123 0.000 2.632 176 G HA2 -0.269 3.623 3.960 -0.113 0.000 0.224 176 G HA3 -0.269 3.623 3.960 -0.113 0.000 0.224 176 G C -0.514 174.393 174.900 0.011 0.000 1.341 176 G CA -0.449 44.689 45.100 0.064 0.000 0.880 176 G HN 0.502 nan 8.290 nan 0.000 0.566 177 K N 0.984 121.377 120.400 -0.012 0.000 2.412 177 K HA 0.485 4.737 4.320 -0.113 0.000 0.281 177 K C 1.191 177.754 176.600 -0.062 0.000 1.027 177 K CA 1.344 57.597 56.287 -0.056 0.000 0.989 177 K CB -0.109 32.356 32.500 -0.059 0.000 0.935 177 K HN 2.510 nan 8.250 nan 0.000 0.475 178 G N 2.555 111.294 108.800 -0.102 0.000 2.642 178 G HA2 -0.004 3.888 3.960 -0.113 0.000 0.231 178 G HA3 -0.004 3.888 3.960 -0.113 0.000 0.231 178 G C 0.520 175.390 174.900 -0.050 0.000 1.338 178 G CA -0.401 44.645 45.100 -0.091 0.000 0.883 178 G HN 1.380 nan 8.290 nan 0.000 0.570 179 G N -0.726 108.056 108.800 -0.029 0.000 2.611 179 G HA2 -0.127 3.765 3.960 -0.113 0.000 0.301 179 G HA3 -0.127 3.765 3.960 -0.113 0.000 0.301 179 G C 0.702 175.611 174.900 0.015 0.000 1.233 179 G CA 0.776 45.880 45.100 0.007 0.000 0.993 179 G HN 1.774 nan 8.290 nan 0.000 0.553 180 I N 2.051 122.662 120.570 0.068 0.000 2.598 180 I HA 0.112 4.214 4.170 -0.113 0.000 0.284 180 I C 1.719 177.856 176.117 0.034 0.000 1.140 180 I CA -0.011 61.352 61.300 0.105 0.000 1.420 180 I CB 0.728 38.867 38.000 0.231 0.000 1.387 180 I HN 0.406 nan 8.210 nan 0.000 0.553 181 L N 6.506 127.739 121.223 0.016 0.000 2.307 181 L HA 0.339 4.611 4.340 -0.113 0.000 0.211 181 L C 0.826 177.674 176.870 -0.037 0.000 1.099 181 L CA 0.244 55.078 54.840 -0.010 0.000 0.816 181 L CB -0.203 41.907 42.059 0.085 0.000 0.952 181 L HN 0.813 nan 8.230 nan 0.000 0.455 182 A N -1.024 121.768 122.820 -0.048 0.000 2.522 182 A HA 0.567 4.819 4.320 -0.113 0.000 0.291 182 A C -1.498 176.115 177.584 0.049 0.000 1.039 182 A CA -0.630 51.311 52.037 -0.160 0.000 0.643 182 A CB 0.817 19.631 19.000 -0.309 0.000 1.310 182 A HN 0.322 nan 8.150 nan 0.000 0.436 183 H N -1.325 117.771 119.070 0.044 0.000 3.014 183 H HA 0.855 5.339 4.556 -0.120 0.000 0.337 183 H C -0.812 174.314 175.328 -0.337 0.000 1.320 183 H CA -0.664 55.303 56.048 -0.133 0.000 1.128 183 H CB 1.488 31.136 29.762 -0.190 0.000 1.862 183 H HN 1.938 nan 8.280 nan 0.000 0.536 184 A N 1.559 124.225 122.820 -0.256 0.000 2.549 184 A HA 0.563 4.815 4.320 -0.113 0.000 0.297 184 A C -1.830 175.449 177.584 -0.509 0.000 1.061 184 A CA -0.775 51.077 52.037 -0.309 0.000 0.690 184 A CB 1.429 20.357 19.000 -0.120 0.000 1.287 184 A HN 0.417 nan 8.150 nan 0.000 0.402 185 F N 1.197 121.015 119.950 -0.220 0.000 2.375 185 F HA 0.533 4.990 4.527 -0.116 0.000 0.333 185 F C 1.472 177.194 175.800 -0.129 0.000 1.104 185 F CA 0.591 58.467 58.000 -0.208 0.000 1.149 185 F CB 1.278 40.164 39.000 -0.191 0.000 1.190 185 F HN 0.754 nan 8.300 nan 0.000 0.533 186 G N 1.469 110.277 108.800 0.012 0.000 2.651 186 G HA2 0.363 4.255 3.960 -0.113 0.000 0.260 186 G HA3 0.363 4.255 3.960 -0.113 0.000 0.260 186 G C -2.779 172.034 174.900 -0.144 0.000 1.216 186 G CA -1.370 43.695 45.100 -0.058 0.000 0.913 186 G HN 0.324 nan 8.290 nan 0.000 0.535 187 P HA 0.376 nan 4.420 nan 0.000 0.264 187 P C 0.480 177.338 177.300 -0.736 0.000 1.193 187 P CA 0.815 63.341 63.100 -0.957 0.000 0.763 187 P CB 1.112 32.117 31.700 -1.157 0.000 0.810 188 G N 1.148 109.450 108.800 -0.829 0.000 2.324 188 G HA2 0.371 4.263 3.960 -0.113 0.000 0.293 188 G HA3 0.371 4.263 3.960 -0.113 0.000 0.293 188 G C -0.798 173.985 174.900 -0.195 0.000 1.297 188 G CA -0.350 44.509 45.100 -0.402 0.000 0.853 188 G HN 0.513 nan 8.290 nan 0.000 0.535 189 S N -0.799 114.857 115.700 -0.074 0.000 2.681 189 S HA 0.774 5.176 4.470 -0.113 0.000 0.270 189 S C 1.529 176.129 174.600 -0.000 0.000 1.209 189 S CA 0.868 59.079 58.200 0.018 0.000 0.988 189 S CB 0.986 64.198 63.200 0.020 0.000 1.006 189 S HN 2.836 nan 8.310 nan 0.000 0.558 190 G N 1.055 109.870 108.800 0.026 0.000 2.629 190 G HA2 -0.337 3.555 3.960 -0.113 0.000 0.313 190 G HA3 -0.337 3.555 3.960 -0.113 0.000 0.313 190 G C 0.681 175.572 174.900 -0.015 0.000 1.217 190 G CA 0.474 45.574 45.100 -0.000 0.000 0.994 190 G HN 1.143 nan 8.290 nan 0.000 0.549 191 I N 3.300 123.799 120.570 -0.119 0.000 2.830 191 I HA 0.193 4.295 4.170 -0.113 0.000 0.263 191 I C 2.018 178.002 176.117 -0.221 0.000 1.230 191 I CA 0.937 62.099 61.300 -0.231 0.000 1.480 191 I CB -0.828 36.857 38.000 -0.524 0.000 1.095 191 I HN 0.700 nan 8.210 nan 0.000 0.455 192 G N 0.095 108.814 108.800 -0.135 0.000 2.391 192 G HA2 0.244 4.136 3.960 -0.113 0.000 0.234 192 G HA3 0.244 4.136 3.960 -0.113 0.000 0.234 192 G C 1.076 176.060 174.900 0.139 0.000 1.284 192 G CA 0.239 45.316 45.100 -0.038 0.000 0.873 192 G HN 0.629 nan 8.290 nan 0.000 0.549 193 G N 1.880 110.811 108.800 0.219 0.000 2.267 193 G HA2 -0.285 3.607 3.960 -0.113 0.000 0.257 193 G HA3 -0.285 3.607 3.960 -0.113 0.000 0.257 193 G C 0.302 175.394 174.900 0.321 0.000 0.998 193 G CA 0.554 45.915 45.100 0.435 0.000 0.620 193 G HN 0.851 nan 8.290 nan 0.000 0.529 194 D N 1.320 121.874 120.400 0.257 0.000 2.424 194 D HA 0.558 5.130 4.640 -0.113 0.000 0.244 194 D C 0.533 176.905 176.300 0.121 0.000 1.134 194 D CA 1.061 55.192 54.000 0.218 0.000 0.881 194 D CB 1.279 42.212 40.800 0.222 0.000 1.191 194 D HN 0.821 nan 8.370 nan 0.000 0.445 195 A N 3.030 125.921 122.820 0.118 0.000 2.303 195 A HA 0.454 4.705 4.320 -0.113 0.000 0.320 195 A C -0.789 176.834 177.584 0.064 0.000 1.192 195 A CA -0.621 51.394 52.037 -0.037 0.000 0.821 195 A CB 0.480 19.443 19.000 -0.063 0.000 1.188 195 A HN 0.676 nan 8.150 nan 0.000 0.492 196 H N 1.018 119.960 119.070 -0.212 0.000 2.489 196 H HA 0.523 5.008 4.556 -0.118 0.000 0.343 196 H C -1.547 173.482 175.328 -0.498 0.000 1.086 196 H CA -0.448 55.508 56.048 -0.154 0.000 1.198 196 H CB 1.734 31.573 29.762 0.129 0.000 1.490 196 H HN 0.604 nan 8.280 nan 0.000 0.504 197 F N 1.147 120.928 119.950 -0.282 0.000 2.467 197 F HA 0.084 4.394 4.527 -0.361 0.000 0.336 197 F C 0.351 175.944 175.800 -0.345 0.000 1.123 197 F CA -1.004 56.706 58.000 -0.484 0.000 0.964 197 F CB 1.332 39.625 39.000 -1.178 0.000 1.136 197 F HN 0.518 nan 8.300 nan 0.000 0.447 198 D N 2.752 122.879 120.400 -0.455 0.000 2.363 198 D HA -0.037 4.535 4.640 -0.113 0.000 0.263 198 D C 1.092 177.517 176.300 0.208 0.000 1.258 198 D CA 0.391 53.989 54.000 -0.671 0.000 0.907 198 D CB 0.881 41.083 40.800 -0.996 0.000 1.107 198 D HN 0.581 nan 8.370 nan 0.000 0.495 199 E N 2.546 122.895 120.200 0.248 0.000 2.333 199 E HA -0.148 4.134 4.350 -0.113 0.000 0.198 199 E C 0.714 177.445 176.600 0.218 0.000 1.007 199 E CA 0.892 57.513 56.400 0.369 0.000 0.845 199 E CB 0.136 29.998 29.700 0.270 0.000 0.766 199 E HN 0.435 nan 8.360 nan 0.000 0.507 200 D N 0.595 121.059 120.400 0.105 0.000 2.378 200 D HA -0.073 4.499 4.640 -0.113 0.000 0.222 200 D C 0.044 176.316 176.300 -0.046 0.000 0.980 200 D CA 0.562 54.585 54.000 0.039 0.000 0.907 200 D CB 0.054 40.875 40.800 0.034 0.000 0.899 200 D HN 0.232 nan 8.370 nan 0.000 0.527 201 E N -0.098 120.018 120.200 -0.139 0.000 2.314 201 E HA 0.161 4.443 4.350 -0.113 0.000 0.262 201 E C -0.391 175.960 176.600 -0.415 0.000 1.093 201 E CA -0.678 55.467 56.400 -0.424 0.000 0.908 201 E CB 0.742 29.872 29.700 -0.950 0.000 1.091 201 E HN -0.053 nan 8.360 nan 0.000 0.425 202 F N 1.738 121.352 119.950 -0.561 0.000 2.303 202 F HA 0.267 4.730 4.527 -0.105 0.000 0.368 202 F C -0.882 174.670 175.800 -0.413 0.000 1.105 202 F CA -1.233 56.551 58.000 -0.359 0.000 1.153 202 F CB 0.211 39.087 39.000 -0.206 0.000 1.362 202 F HN 0.308 nan 8.300 nan 0.000 0.511 203 W N 4.968 126.045 121.300 -0.372 0.000 2.253 203 W HA 0.404 5.018 4.660 -0.078 0.000 0.322 203 W C 0.280 176.520 176.519 -0.466 0.000 1.342 203 W CA -0.186 56.980 57.345 -0.298 0.000 1.218 203 W CB 0.915 30.270 29.460 -0.173 0.000 1.205 203 W HN 0.568 nan 8.180 nan 0.000 0.551 204 T N -1.378 113.168 114.554 -0.013 0.000 2.903 204 T HA 0.327 4.609 4.350 -0.113 0.000 0.299 204 T C 0.465 175.184 174.700 0.032 0.000 1.093 204 T CA -0.811 61.245 62.100 -0.072 0.000 1.002 204 T CB 1.752 70.583 68.868 -0.062 0.000 1.127 204 T HN 0.277 nan 8.240 nan 0.000 0.488 205 T N 0.852 115.374 114.554 -0.052 0.000 2.812 205 T HA 0.025 4.307 4.350 -0.113 0.000 0.264 205 T C 0.799 175.340 174.700 -0.265 0.000 1.042 205 T CA 1.192 63.185 62.100 -0.179 0.000 1.140 205 T CB -0.330 68.331 68.868 -0.346 0.000 0.870 205 T HN 0.625 nan 8.240 nan 0.000 0.445 206 H N 0.101 119.243 119.070 0.121 0.000 3.591 206 H HA 0.347 4.839 4.556 -0.107 0.000 0.197 206 H C 2.061 177.414 175.328 0.042 0.000 1.601 206 H CA 0.395 56.531 56.048 0.147 0.000 1.631 206 H CB -0.163 29.649 29.762 0.084 0.000 0.864 206 H HN 0.216 nan 8.280 nan 0.000 0.846 207 S N -0.261 115.396 115.700 -0.071 0.000 2.528 207 S HA 0.010 4.412 4.470 -0.113 0.000 0.219 207 S C 2.033 176.472 174.600 -0.268 0.000 0.985 207 S CA 0.469 58.278 58.200 -0.653 0.000 0.914 207 S CB -0.515 62.159 63.200 -0.877 0.000 0.776 207 S HN 0.661 nan 8.310 nan 0.000 0.526 208 G N 1.365 110.129 108.800 -0.060 0.000 2.450 208 G HA2 0.298 4.190 3.960 -0.113 0.000 0.220 208 G HA3 0.298 4.190 3.960 -0.113 0.000 0.220 208 G C 0.716 175.649 174.900 0.055 0.000 1.130 208 G CA 0.750 45.861 45.100 0.019 0.000 0.760 208 G HN 0.782 nan 8.290 nan 0.000 0.557 209 G N -1.398 107.435 108.800 0.055 0.000 3.291 209 G HA2 0.448 4.340 3.960 -0.113 0.000 0.173 209 G HA3 0.448 4.340 3.960 -0.113 0.000 0.173 209 G C -0.870 173.974 174.900 -0.095 0.000 1.099 209 G CA 0.061 45.182 45.100 0.035 0.000 0.794 209 G HN 0.060 nan 8.290 nan 0.000 0.651 210 T N 2.128 116.551 114.554 -0.219 0.000 2.727 210 T HA 0.256 4.538 4.350 -0.113 0.000 0.298 210 T C 0.262 175.056 174.700 0.158 0.000 0.942 210 T CA -0.346 61.611 62.100 -0.238 0.000 0.997 210 T CB 0.322 68.772 68.868 -0.698 0.000 0.917 210 T HN 0.408 nan 8.240 nan 0.000 0.487 211 N N 3.395 122.371 118.700 0.461 0.000 2.440 211 N HA -0.028 4.644 4.740 -0.113 0.000 0.265 211 N C 0.999 176.802 175.510 0.488 0.000 1.239 211 N CA -0.370 52.960 53.050 0.466 0.000 0.909 211 N CB 0.602 39.424 38.487 0.559 0.000 1.066 211 N HN 0.420 nan 8.380 nan 0.000 0.474 212 L N 6.871 128.349 121.223 0.424 0.000 2.056 212 L HA -0.065 4.207 4.340 -0.113 0.000 0.207 212 L C 1.876 178.831 176.870 0.142 0.000 1.078 212 L CA 1.619 56.642 54.840 0.304 0.000 0.749 212 L CB -1.044 41.084 42.059 0.114 0.000 0.901 212 L HN 0.665 nan 8.230 nan 0.000 0.433 213 F N -0.023 119.933 119.950 0.010 0.000 2.065 213 F HA -0.265 4.228 4.527 -0.058 0.000 0.298 213 F C 2.037 177.746 175.800 -0.151 0.000 1.112 213 F CA 2.165 60.102 58.000 -0.105 0.000 1.212 213 F CB -0.569 38.358 39.000 -0.122 0.000 0.975 213 F HN 0.080 nan 8.300 nan 0.000 0.476 214 L N -0.466 120.532 121.223 -0.376 0.000 2.056 214 L HA -0.199 4.073 4.340 -0.113 0.000 0.207 214 L C 2.367 179.063 176.870 -0.290 0.000 1.078 214 L CA 1.735 56.222 54.840 -0.587 0.000 0.749 214 L CB -1.186 40.672 42.059 -0.336 0.000 0.901 214 L HN 0.175 nan 8.230 nan 0.000 0.433 215 T N -0.030 114.535 114.554 0.020 0.000 2.746 215 T HA -0.168 4.114 4.350 -0.113 0.000 0.267 215 T C 2.028 176.831 174.700 0.173 0.000 1.039 215 T CA 1.318 63.542 62.100 0.207 0.000 1.142 215 T CB -0.269 68.920 68.868 0.536 0.000 0.866 215 T HN 0.435 nan 8.240 nan 0.000 0.444 216 A N 1.000 123.880 122.820 0.101 0.000 1.933 216 A HA -0.033 4.219 4.320 -0.113 0.000 0.218 216 A C 2.582 180.069 177.584 -0.163 0.000 1.175 216 A CA 1.200 53.262 52.037 0.042 0.000 0.628 216 A CB -1.002 17.909 19.000 -0.148 0.000 0.814 216 A HN 0.353 nan 8.150 nan 0.000 0.444 217 V N -0.545 119.166 119.914 -0.338 0.000 2.255 217 V HA -0.319 3.733 4.120 -0.113 0.000 0.247 217 V C 2.442 178.591 176.094 0.091 0.000 1.051 217 V CA 2.583 64.727 62.300 -0.260 0.000 1.018 217 V CB -1.017 30.371 31.823 -0.725 0.000 0.641 217 V HN 0.853 nan 8.190 nan 0.000 0.445 218 H N 0.362 119.389 119.070 -0.071 0.000 2.290 218 H HA -0.168 4.301 4.556 -0.145 0.000 0.298 218 H C 2.353 177.617 175.328 -0.106 0.000 1.087 218 H CA 2.137 58.170 56.048 -0.024 0.000 1.291 218 H CB 0.070 29.829 29.762 -0.005 0.000 1.369 218 H HN 0.347 nan 8.280 nan 0.000 0.492 219 E N 0.456 120.686 120.200 0.051 0.000 2.085 219 E HA -0.155 4.127 4.350 -0.113 0.000 0.194 219 E C 2.574 179.075 176.600 -0.165 0.000 0.994 219 E CA 1.253 57.631 56.400 -0.036 0.000 0.801 219 E CB -0.357 29.233 29.700 -0.183 0.000 0.743 219 E HN 0.629 nan 8.360 nan 0.000 0.453 220 I N 0.945 121.370 120.570 -0.242 0.000 2.286 220 I HA -0.183 3.919 4.170 -0.113 0.000 0.248 220 I C 2.459 178.237 176.117 -0.565 0.000 1.115 220 I CA 1.119 62.174 61.300 -0.408 0.000 1.392 220 I CB -0.661 36.966 38.000 -0.623 0.000 1.065 220 I HN 0.115 nan 8.210 nan 0.000 0.418 221 G N 0.656 109.074 108.800 -0.637 0.000 2.529 221 G HA2 -0.299 3.593 3.960 -0.113 0.000 0.219 221 G HA3 -0.299 3.593 3.960 -0.113 0.000 0.219 221 G C 1.508 176.072 174.900 -0.561 0.000 1.177 221 G CA 1.052 45.614 45.100 -0.896 0.000 0.773 221 G HN 0.371 nan 8.290 nan 0.000 0.573 222 H N 0.700 119.558 119.070 -0.354 0.000 2.353 222 H HA -0.015 4.465 4.556 -0.126 0.000 0.300 222 H C 3.061 178.290 175.328 -0.164 0.000 1.090 222 H CA 1.434 57.326 56.048 -0.261 0.000 1.327 222 H CB -0.587 29.024 29.762 -0.253 0.000 1.383 222 H HN 0.308 nan 8.280 nan 0.000 0.508 223 S N 0.617 116.317 115.700 -0.001 0.000 2.419 223 S HA -0.068 4.333 4.470 -0.113 0.000 0.235 223 S C 2.192 176.965 174.600 0.287 0.000 1.019 223 S CA 0.679 58.956 58.200 0.129 0.000 0.982 223 S CB -0.145 63.130 63.200 0.125 0.000 0.789 223 S HN 0.297 nan 8.310 nan 0.000 0.490 224 L N 0.018 121.313 121.223 0.120 0.000 2.592 224 L HA 0.269 4.541 4.340 -0.113 0.000 0.227 224 L C 1.704 178.713 176.870 0.231 0.000 1.127 224 L CA 0.469 55.481 54.840 0.286 0.000 0.884 224 L CB -0.160 41.912 42.059 0.022 0.000 1.065 224 L HN 0.510 nan 8.230 nan 0.000 0.457 225 G N -0.078 108.747 108.800 0.043 0.000 2.192 225 G HA2 -0.186 3.706 3.960 -0.113 0.000 0.193 225 G HA3 -0.186 3.706 3.960 -0.113 0.000 0.193 225 G C 0.153 175.018 174.900 -0.057 0.000 0.999 225 G CA -0.590 44.498 45.100 -0.020 0.000 0.659 225 G HN 0.112 nan 8.290 nan 0.000 0.503 226 L N 1.035 122.196 121.223 -0.103 0.000 2.436 226 L HA 0.598 4.870 4.340 -0.113 0.000 0.265 226 L C 1.452 178.291 176.870 -0.052 0.000 1.168 226 L CA 0.145 54.915 54.840 -0.116 0.000 0.815 226 L CB 0.801 42.726 42.059 -0.223 0.000 1.109 226 L HN 0.228 nan 8.230 nan 0.000 0.462 227 G N -0.244 108.525 108.800 -0.051 0.000 2.671 227 G HA2 0.387 4.279 3.960 -0.113 0.000 0.275 227 G HA3 0.387 4.279 3.960 -0.113 0.000 0.275 227 G C -0.839 174.050 174.900 -0.018 0.000 1.368 227 G CA -0.572 44.491 45.100 -0.061 0.000 1.044 227 G HN 0.637 nan 8.290 nan 0.000 0.543 228 H N -1.225 117.906 119.070 0.102 0.000 2.505 228 H HA 0.483 4.964 4.556 -0.124 0.000 0.355 228 H C 0.236 175.620 175.328 0.093 0.000 1.179 228 H CA -0.089 56.020 56.048 0.101 0.000 1.343 228 H CB 1.561 31.385 29.762 0.104 0.000 1.501 228 H HN 0.423 nan 8.280 nan 0.000 0.569 229 S N -0.044 115.828 115.700 0.286 0.000 2.651 229 S HA 0.146 4.548 4.470 -0.113 0.000 0.291 229 S C 0.896 175.681 174.600 0.309 0.000 1.141 229 S CA -0.351 57.999 58.200 0.251 0.000 1.027 229 S CB 0.870 64.226 63.200 0.260 0.000 1.043 229 S HN 0.737 nan 8.310 nan 0.000 0.530 230 S N 1.235 117.101 115.700 0.278 0.000 2.540 230 S HA 0.184 4.586 4.470 -0.113 0.000 0.218 230 S C -0.041 174.763 174.600 0.339 0.000 0.977 230 S CA -0.324 58.079 58.200 0.338 0.000 0.918 230 S CB -0.108 63.207 63.200 0.191 0.000 0.806 230 S HN 0.680 nan 8.310 nan 0.000 0.496 231 D N 3.025 123.553 120.400 0.213 0.000 2.339 231 D HA 0.343 4.915 4.640 -0.113 0.000 0.241 231 D C -1.905 174.192 176.300 -0.338 0.000 1.183 231 D CA -2.286 51.703 54.000 -0.018 0.000 0.859 231 D CB 1.747 42.550 40.800 0.005 0.000 1.067 231 D HN 0.008 nan 8.370 nan 0.000 0.484 232 P HA -0.097 nan 4.420 nan 0.000 0.222 232 P C 1.061 178.018 177.300 -0.572 0.000 1.147 232 P CA 0.877 63.186 63.100 -1.318 0.000 0.790 232 P CB 0.285 31.446 31.700 -0.899 0.000 0.780 233 K N -0.283 119.937 120.400 -0.300 0.000 2.288 233 K HA 0.074 4.326 4.320 -0.113 0.000 0.201 233 K C 0.649 177.196 176.600 -0.089 0.000 1.048 233 K CA 0.089 56.278 56.287 -0.163 0.000 0.956 233 K CB -0.210 32.215 32.500 -0.125 0.000 0.746 233 K HN 0.013 nan 8.250 nan 0.000 0.461 234 A N 0.714 123.509 122.820 -0.041 0.000 2.388 234 A HA 0.095 4.347 4.320 -0.113 0.000 0.257 234 A C 1.032 178.717 177.584 0.167 0.000 1.095 234 A CA -0.272 51.808 52.037 0.072 0.000 0.791 234 A CB 1.180 20.257 19.000 0.129 0.000 1.029 234 A HN 0.108 nan 8.150 nan 0.000 0.489 235 V N 2.881 122.916 119.914 0.200 0.000 2.626 235 V HA -0.137 3.915 4.120 -0.113 0.000 0.252 235 V C 1.623 177.940 176.094 0.372 0.000 1.067 235 V CA 1.779 64.250 62.300 0.285 0.000 1.081 235 V CB -0.438 31.590 31.823 0.341 0.000 0.686 235 V HN 0.798 nan 8.190 nan 0.000 0.468 236 M N -0.725 119.059 119.600 0.307 0.000 2.659 236 M HA 0.141 4.553 4.480 -0.113 0.000 0.243 236 M C 0.565 177.108 176.300 0.406 0.000 1.111 236 M CA -0.298 55.164 55.300 0.270 0.000 1.070 236 M CB -1.328 31.337 32.600 0.109 0.000 1.525 236 M HN 0.332 nan 8.290 nan 0.000 0.517 237 F N 4.508 124.570 119.950 0.187 0.000 2.572 237 F HA 0.133 4.589 4.527 -0.119 0.000 0.370 237 F C -1.436 174.382 175.800 0.030 0.000 1.103 237 F CA -1.703 56.351 58.000 0.090 0.000 1.286 237 F CB 0.668 39.701 39.000 0.054 0.000 1.105 237 F HN 0.008 nan 8.300 nan 0.000 0.583 238 P HA 0.083 nan 4.420 nan 0.000 0.244 238 P C -0.820 176.244 177.300 -0.394 0.000 1.632 238 P CA 0.136 62.894 63.100 -0.569 0.000 0.944 238 P CB -0.286 30.832 31.700 -0.969 0.000 1.569 239 T N -3.635 110.787 114.554 -0.219 0.000 2.903 239 T HA 0.354 4.636 4.350 -0.113 0.000 0.299 239 T C -0.918 173.833 174.700 0.085 0.000 1.093 239 T CA -0.892 61.184 62.100 -0.040 0.000 1.002 239 T CB 1.409 70.292 68.868 0.025 0.000 1.127 239 T HN -0.072 nan 8.240 nan 0.000 0.488 240 Y N 2.957 123.253 120.300 -0.008 0.000 2.480 240 Y HA 0.456 4.932 4.550 -0.123 0.000 0.338 240 Y C 0.440 176.392 175.900 0.086 0.000 1.220 240 Y CA 0.381 58.496 58.100 0.026 0.000 1.430 240 Y CB 0.561 39.034 38.460 0.022 0.000 1.311 240 Y HN 0.901 nan 8.280 nan 0.000 0.575 241 K N 5.079 125.157 120.400 -0.537 0.000 2.536 241 K HA 0.283 4.535 4.320 -0.113 0.000 0.269 241 K C -2.487 173.762 176.600 -0.585 0.000 0.965 241 K CA -0.926 55.165 56.287 -0.328 0.000 0.860 241 K CB 1.794 34.241 32.500 -0.089 0.000 1.423 241 K HN 0.713 nan 8.250 nan 0.000 0.438 242 Y N 1.264 121.421 120.300 -0.239 0.000 2.341 242 Y HA 0.505 4.985 4.550 -0.117 0.000 0.338 242 Y C -1.051 174.857 175.900 0.014 0.000 0.965 242 Y CA -0.488 57.555 58.100 -0.095 0.000 1.108 242 Y CB 1.530 40.060 38.460 0.117 0.000 1.180 242 Y HN 0.548 nan 8.280 nan 0.000 0.458 243 V N 1.948 121.317 119.914 -0.909 0.000 3.049 243 V HA 0.470 4.522 4.120 -0.113 0.000 0.309 243 V C -0.962 174.689 176.094 -0.738 0.000 1.148 243 V CA -1.203 60.754 62.300 -0.572 0.000 0.990 243 V CB 1.834 33.567 31.823 -0.151 0.000 1.039 243 V HN 0.797 nan 8.190 nan 0.000 0.430 244 D N 1.311 121.528 120.400 -0.304 0.000 2.455 244 D HA 0.130 4.702 4.640 -0.113 0.000 0.241 244 D C 1.165 177.441 176.300 -0.040 0.000 1.138 244 D CA 0.615 54.562 54.000 -0.088 0.000 0.877 244 D CB 1.138 41.966 40.800 0.047 0.000 1.187 244 D HN 0.743 nan 8.370 nan 0.000 0.451 245 I N 3.815 124.364 120.570 -0.035 0.000 2.185 245 I HA -0.351 3.751 4.170 -0.113 0.000 0.246 245 I C 1.366 177.455 176.117 -0.048 0.000 1.088 245 I CA 1.341 62.562 61.300 -0.131 0.000 1.347 245 I CB -0.073 37.690 38.000 -0.395 0.000 1.041 245 I HN 0.519 nan 8.210 nan 0.000 0.415 246 N N 0.143 118.834 118.700 -0.016 0.000 2.364 246 N HA -0.147 4.525 4.740 -0.113 0.000 0.183 246 N C 1.650 177.173 175.510 0.022 0.000 1.022 246 N CA 1.919 54.971 53.050 0.004 0.000 0.883 246 N CB -0.307 38.187 38.487 0.012 0.000 0.965 246 N HN 0.594 nan 8.380 nan 0.000 0.438 247 T N -2.804 111.771 114.554 0.034 0.000 3.069 247 T HA 0.094 4.376 4.350 -0.113 0.000 0.252 247 T C 0.422 175.138 174.700 0.026 0.000 1.053 247 T CA -0.574 61.536 62.100 0.016 0.000 0.964 247 T CB -0.453 68.416 68.868 0.001 0.000 1.005 247 T HN 0.008 nan 8.240 nan 0.000 0.532 248 F N 3.974 123.905 119.950 -0.032 0.000 2.578 248 F HA 0.456 4.932 4.527 -0.084 0.000 0.376 248 F C 0.148 175.929 175.800 -0.032 0.000 1.085 248 F CA -0.705 57.289 58.000 -0.011 0.000 1.260 248 F CB 0.383 39.454 39.000 0.118 0.000 1.095 248 F HN -0.041 nan 8.300 nan 0.000 0.573 249 R N 7.232 127.070 120.500 -1.103 0.000 2.574 249 R HA 0.368 4.640 4.340 -0.113 0.000 0.288 249 R C -1.044 174.601 176.300 -1.091 0.000 1.004 249 R CA -1.036 54.544 56.100 -0.868 0.000 0.895 249 R CB 1.555 31.608 30.300 -0.411 0.000 1.191 249 R HN 0.738 nan 8.270 nan 0.000 0.444 250 L N 1.787 122.537 121.223 -0.790 0.000 2.483 250 L HA 0.073 4.345 4.340 -0.113 0.000 0.275 250 L C 1.211 177.909 176.870 -0.286 0.000 1.220 250 L CA 0.302 54.865 54.840 -0.462 0.000 0.833 250 L CB 0.459 42.335 42.059 -0.305 0.000 1.102 250 L HN 0.744 nan 8.230 nan 0.000 0.490 251 S N 1.469 117.069 115.700 -0.166 0.000 2.652 251 S HA 0.412 4.814 4.470 -0.113 0.000 0.270 251 S C 1.001 175.571 174.600 -0.049 0.000 1.243 251 S CA -0.256 57.882 58.200 -0.103 0.000 0.999 251 S CB 1.647 64.808 63.200 -0.066 0.000 0.973 251 S HN 0.689 nan 8.310 nan 0.000 0.544 252 A N 0.755 123.553 122.820 -0.036 0.000 1.948 252 A HA -0.161 4.091 4.320 -0.113 0.000 0.220 252 A C 1.760 179.357 177.584 0.022 0.000 1.177 252 A CA 2.279 54.311 52.037 -0.008 0.000 0.636 252 A CB -1.573 17.421 19.000 -0.009 0.000 0.815 252 A HN 1.033 nan 8.150 nan 0.000 0.449 253 D N -0.497 119.919 120.400 0.027 0.000 2.117 253 D HA -0.160 4.412 4.640 -0.113 0.000 0.197 253 D C 1.364 177.717 176.300 0.090 0.000 0.987 253 D CA 1.544 55.577 54.000 0.055 0.000 0.829 253 D CB -0.063 40.772 40.800 0.058 0.000 0.961 253 D HN 0.423 nan 8.370 nan 0.000 0.460 254 D N -0.135 120.327 120.400 0.104 0.000 2.117 254 D HA -0.108 4.464 4.640 -0.113 0.000 0.198 254 D C 2.256 178.687 176.300 0.217 0.000 0.982 254 D CA 0.724 54.838 54.000 0.189 0.000 0.828 254 D CB -0.148 40.760 40.800 0.179 0.000 0.967 254 D HN 0.404 nan 8.370 nan 0.000 0.464 255 I N 0.654 121.304 120.570 0.132 0.000 2.315 255 I HA -0.177 3.925 4.170 -0.113 0.000 0.248 255 I C 2.641 178.833 176.117 0.125 0.000 1.117 255 I CA 0.534 61.916 61.300 0.137 0.000 1.404 255 I CB -0.150 37.890 38.000 0.066 0.000 1.071 255 I HN -0.100 nan 8.210 nan 0.000 0.419 256 R N 1.289 121.844 120.500 0.092 0.000 2.073 256 R HA -0.150 4.122 4.340 -0.113 0.000 0.234 256 R C 2.338 178.686 176.300 0.081 0.000 1.134 256 R CA 1.797 57.941 56.100 0.074 0.000 0.952 256 R CB -0.548 29.784 30.300 0.054 0.000 0.850 256 R HN 0.392 nan 8.270 nan 0.000 0.433 257 G N 0.956 109.813 108.800 0.096 0.000 2.421 257 G HA2 -0.272 3.620 3.960 -0.113 0.000 0.216 257 G HA3 -0.272 3.620 3.960 -0.113 0.000 0.216 257 G C 1.312 176.266 174.900 0.088 0.000 1.171 257 G CA 0.776 45.923 45.100 0.079 0.000 0.775 257 G HN 0.328 nan 8.290 nan 0.000 0.543 258 I N 0.544 121.209 120.570 0.159 0.000 2.315 258 I HA -0.069 4.033 4.170 -0.113 0.000 0.248 258 I C 2.820 179.067 176.117 0.218 0.000 1.117 258 I CA 1.174 62.602 61.300 0.213 0.000 1.404 258 I CB -0.192 38.011 38.000 0.337 0.000 1.071 258 I HN 0.228 nan 8.210 nan 0.000 0.419 259 Q N -0.499 119.401 119.800 0.165 0.000 2.224 259 Q HA -0.158 4.114 4.340 -0.113 0.000 0.203 259 Q C 2.317 178.360 176.000 0.072 0.000 0.970 259 Q CA 1.606 57.486 55.803 0.128 0.000 0.865 259 Q CB -0.224 28.575 28.738 0.100 0.000 0.922 259 Q HN 0.680 nan 8.270 nan 0.000 0.445 260 S N 0.248 115.974 115.700 0.044 0.000 2.419 260 S HA -0.106 4.296 4.470 -0.113 0.000 0.233 260 S C 1.826 176.390 174.600 -0.059 0.000 1.016 260 S CA 0.809 59.009 58.200 0.000 0.000 0.974 260 S CB -0.222 62.976 63.200 -0.003 0.000 0.786 260 S HN 0.298 nan 8.310 nan 0.000 0.492 261 L N -1.656 119.503 121.223 -0.107 0.000 2.221 261 L HA 0.229 4.501 4.340 -0.113 0.000 0.202 261 L C 1.758 178.307 176.870 -0.535 0.000 1.074 261 L CA 0.934 55.557 54.840 -0.362 0.000 0.795 261 L CB -0.202 41.558 42.059 -0.498 0.000 0.960 261 L HN 0.306 nan 8.230 nan 0.000 0.458 262 Y N -0.653 119.678 120.300 0.053 0.000 2.453 262 Y HA 0.394 4.875 4.550 -0.114 0.000 0.247 262 Y C 1.455 177.382 175.900 0.044 0.000 1.124 262 Y CA 0.183 58.311 58.100 0.047 0.000 1.243 262 Y CB 0.590 39.048 38.460 -0.003 0.000 1.213 262 Y HN 0.193 nan 8.280 nan 0.000 0.523 263 G N 0.774 109.656 108.800 0.137 0.000 2.562 263 G HA2 -0.306 3.586 3.960 -0.113 0.000 0.250 263 G HA3 -0.306 3.586 3.960 -0.113 0.000 0.250 263 G C -0.836 174.126 174.900 0.102 0.000 1.269 263 G CA -0.184 44.978 45.100 0.104 0.000 0.919 263 G HN 0.201 nan 8.290 nan 0.000 0.574 264 D N 1.926 122.376 120.400 0.083 0.000 2.371 264 D HA 0.377 4.949 4.640 -0.113 0.000 0.256 264 D C 0.015 176.355 176.300 0.067 0.000 1.193 264 D CA -1.173 52.868 54.000 0.069 0.000 0.881 264 D CB 1.250 42.084 40.800 0.057 0.000 1.143 264 D HN 0.131 nan 8.370 nan 0.000 0.473 265 P HA -0.095 nan 4.420 nan 0.000 0.222 265 P C 0.130 177.453 177.300 0.038 0.000 1.147 265 P CA 0.846 63.973 63.100 0.044 0.000 0.790 265 P CB 0.481 32.210 31.700 0.048 0.000 0.780 266 K N 0.000 120.424 120.400 0.041 0.000 2.780 266 K HA 0.000 4.252 4.320 -0.113 0.000 0.191 266 K CA 0.000 56.309 56.287 0.036 0.000 0.838 266 K CB 0.000 32.519 32.500 0.032 0.000 1.064 266 K HN 0.000 nan 8.250 nan 0.000 0.543