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 6dfr_1_A DATA FIRST_RESID 1 DATA SEQUENCE MISLIAALAV DRVIGXXXXX PWNLPADLAW FKRNTLDKPV IMGRHTWESI DATA SEQUENCE GRPLPGRKNI ILSSQPGTDD RVTWVKSVDE AIAACGDVPE IMVIGGGRVY DATA SEQUENCE EQFLPKAQKL YLTHIDAEVE GDTHFPDYEP DDWESVFSEF HDADAQNSHS DATA SEQUENCE YCFEILERR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.349 176.300 0.081 0.000 1.140 1 M CA 0.000 55.338 55.300 0.063 0.000 0.988 1 M CB 0.000 32.635 32.600 0.058 0.000 1.302 2 I N 2.493 123.134 120.570 0.118 0.000 2.336 2 I HA 0.504 4.675 4.170 0.002 0.000 0.292 2 I C -0.361 175.865 176.117 0.181 0.000 0.991 2 I CA -0.438 60.953 61.300 0.152 0.000 1.227 2 I CB 2.041 40.179 38.000 0.230 0.000 1.366 2 I HN 0.635 nan 8.210 nan 0.000 0.466 3 S N 6.259 122.057 115.700 0.164 0.000 2.557 3 S HA 0.628 5.099 4.470 0.002 0.000 0.291 3 S C -0.791 173.927 174.600 0.197 0.000 1.116 3 S CA -0.501 57.832 58.200 0.221 0.000 0.992 3 S CB 1.667 65.026 63.200 0.266 0.000 1.028 3 S HN 0.232 nan 8.310 nan 0.000 0.484 4 L N 3.291 124.666 121.223 0.254 0.000 2.309 4 L HA 0.650 4.991 4.340 0.002 0.000 0.282 4 L C -0.388 176.650 176.870 0.280 0.000 1.036 4 L CA -0.197 54.812 54.840 0.282 0.000 0.806 4 L CB 1.338 43.576 42.059 0.298 0.000 1.220 4 L HN 0.652 nan 8.230 nan 0.000 0.429 5 I N 2.449 123.194 120.570 0.291 0.000 2.533 5 I HA 0.842 5.013 4.170 0.002 0.000 0.290 5 I C -1.226 175.080 176.117 0.316 0.000 1.056 5 I CA -0.263 61.188 61.300 0.252 0.000 1.057 5 I CB 1.597 39.653 38.000 0.093 0.000 1.240 5 I HN 0.705 nan 8.210 nan 0.000 0.423 6 A N 5.333 128.248 122.820 0.159 0.000 2.594 6 A HA 0.881 5.202 4.320 0.002 0.000 0.295 6 A C -1.587 176.004 177.584 0.012 0.000 1.071 6 A CA -0.457 51.645 52.037 0.109 0.000 0.685 6 A CB 1.709 20.537 19.000 -0.288 0.000 1.285 6 A HN 0.935 nan 8.150 nan 0.000 0.405 7 A N 1.396 124.256 122.820 0.066 0.000 2.277 7 A HA 0.663 4.984 4.320 0.002 0.000 0.318 7 A C -1.248 176.305 177.584 -0.051 0.000 1.339 7 A CA -0.250 51.769 52.037 -0.029 0.000 0.875 7 A CB -0.084 18.979 19.000 0.106 0.000 1.158 7 A HN 0.731 nan 8.150 nan 0.000 0.514 8 L N 2.006 123.106 121.223 -0.204 0.000 2.322 8 L HA 0.733 5.075 4.340 0.002 0.000 0.281 8 L C 0.839 177.585 176.870 -0.207 0.000 1.014 8 L CA 0.004 54.763 54.840 -0.136 0.000 0.815 8 L CB 1.271 43.228 42.059 -0.171 0.000 1.247 8 L HN 0.787 nan 8.230 nan 0.000 0.421 9 A N 2.931 125.699 122.820 -0.086 0.000 2.388 9 A HA 0.635 4.956 4.320 0.002 0.000 0.280 9 A C -0.161 177.395 177.584 -0.047 0.000 1.377 9 A CA -0.487 51.495 52.037 -0.092 0.000 0.863 9 A CB 0.172 19.221 19.000 0.082 0.000 1.416 9 A HN 0.380 nan 8.150 nan 0.000 0.517 10 V N 1.502 121.400 119.914 -0.027 0.000 2.585 10 V HA 0.188 4.310 4.120 0.002 0.000 0.296 10 V C -0.121 175.965 176.094 -0.012 0.000 1.035 10 V CA 1.269 63.561 62.300 -0.013 0.000 1.084 10 V CB 0.243 32.066 31.823 -0.001 0.000 0.953 10 V HN 0.923 nan 8.190 nan 0.000 0.483 11 D N 3.573 123.972 120.400 -0.002 0.000 3.051 11 D HA -0.184 4.458 4.640 0.002 0.000 0.218 11 D C 0.854 177.127 176.300 -0.046 0.000 1.129 11 D CA 0.867 54.877 54.000 0.017 0.000 0.868 11 D CB -0.867 39.969 40.800 0.061 0.000 1.100 11 D HN 0.942 nan 8.370 nan 0.000 0.429 12 R N -2.872 117.606 120.500 -0.037 0.000 3.758 12 R HA -0.213 4.128 4.340 0.002 0.000 0.299 12 R C 0.073 176.273 176.300 -0.167 0.000 1.182 12 R CA 0.752 56.842 56.100 -0.018 0.000 0.809 12 R CB -2.490 27.898 30.300 0.147 0.000 1.249 12 R HN 0.245 nan 8.270 nan 0.000 0.497 13 V N 2.406 122.162 119.914 -0.264 0.000 2.521 13 V HA 0.038 4.159 4.120 0.002 0.000 0.286 13 V C 1.917 178.025 176.094 0.022 0.000 1.034 13 V CA 1.020 63.156 62.300 -0.273 0.000 1.045 13 V CB 0.867 32.616 31.823 -0.124 0.000 0.974 13 V HN 0.407 nan 8.190 nan 0.000 0.480 14 I N 1.905 122.536 120.570 0.102 0.000 4.456 14 I HA 0.520 4.691 4.170 0.002 0.000 0.329 14 I C 0.949 177.181 176.117 0.192 0.000 1.313 14 I CA 0.108 61.546 61.300 0.231 0.000 1.205 14 I CB 0.390 38.589 38.000 0.331 0.000 1.179 14 I HN 0.571 nan 8.210 nan 0.000 0.419 22 W N 1.682 123.026 121.300 0.074 0.000 2.647 22 W HA 0.796 5.457 4.660 0.002 0.000 0.353 22 W C -0.610 175.952 176.519 0.070 0.000 1.080 22 W CA -0.903 56.538 57.345 0.160 0.000 1.208 22 W CB 0.307 29.811 29.460 0.072 0.000 1.396 22 W HN -0.177 nan 8.180 nan 0.000 0.573 23 N N 2.519 121.451 118.700 0.388 0.000 2.675 23 N HA 0.227 4.968 4.740 0.002 0.000 0.254 23 N C -1.942 173.661 175.510 0.156 0.000 1.224 23 N CA -0.332 52.833 53.050 0.191 0.000 0.777 23 N CB 0.340 38.881 38.487 0.090 0.000 1.256 23 N HN 0.703 nan 8.380 nan 0.000 0.531 24 L N 4.121 125.443 121.223 0.165 0.000 2.504 24 L HA 0.425 4.767 4.340 0.002 0.000 0.249 24 L C -1.361 175.488 176.870 -0.035 0.000 1.120 24 L CA -1.666 53.155 54.840 -0.032 0.000 0.997 24 L CB 1.409 43.333 42.059 -0.226 0.000 1.349 24 L HN 0.183 nan 8.230 nan 0.000 0.439 25 P HA -0.211 nan 4.420 nan 0.000 0.216 25 P C 1.565 178.871 177.300 0.010 0.000 1.150 25 P CA 1.262 64.368 63.100 0.009 0.000 0.837 25 P CB 0.394 32.103 31.700 0.015 0.000 0.786 26 A N 0.033 122.830 122.820 -0.039 0.000 1.940 26 A HA -0.251 4.070 4.320 0.002 0.000 0.219 26 A C 2.201 179.853 177.584 0.113 0.000 1.176 26 A CA 2.303 54.351 52.037 0.019 0.000 0.631 26 A CB -1.635 17.365 19.000 0.001 0.000 0.814 26 A HN 0.215 nan 8.150 nan 0.000 0.446 27 D N -0.404 120.002 120.400 0.010 0.000 2.123 27 D HA -0.074 4.567 4.640 0.002 0.000 0.200 27 D C 1.790 178.246 176.300 0.261 0.000 0.976 27 D CA 0.916 55.026 54.000 0.182 0.000 0.831 27 D CB -0.205 40.588 40.800 -0.011 0.000 0.974 27 D HN 0.396 nan 8.370 nan 0.000 0.469 28 L N 0.004 121.320 121.223 0.154 0.000 2.131 28 L HA -0.088 4.253 4.340 0.002 0.000 0.210 28 L C 2.483 179.471 176.870 0.198 0.000 1.092 28 L CA 1.008 55.947 54.840 0.164 0.000 0.759 28 L CB -0.456 41.644 42.059 0.068 0.000 0.903 28 L HN 0.130 nan 8.230 nan 0.000 0.435 29 A N -0.291 122.616 122.820 0.146 0.000 1.929 29 A HA -0.241 4.080 4.320 0.002 0.000 0.216 29 A C 2.143 179.785 177.584 0.096 0.000 1.176 29 A CA 1.126 53.225 52.037 0.103 0.000 0.628 29 A CB -0.833 18.212 19.000 0.076 0.000 0.816 29 A HN 0.688 nan 8.150 nan 0.000 0.444 30 W N -0.031 121.186 121.300 -0.139 0.000 2.379 30 W HA -0.229 4.432 4.660 0.002 0.000 0.307 30 W C 1.877 178.292 176.519 -0.173 0.000 1.200 30 W CA 1.676 58.833 57.345 -0.313 0.000 1.297 30 W CB -0.714 28.332 29.460 -0.690 0.000 1.140 30 W HN 0.396 nan 8.180 nan 0.000 0.507 31 F N 2.410 122.369 119.950 0.014 0.000 2.091 31 F HA -0.268 4.260 4.527 0.002 0.000 0.299 31 F C 2.658 178.332 175.800 -0.209 0.000 1.103 31 F CA 3.202 61.136 58.000 -0.110 0.000 1.228 31 F CB -0.675 38.360 39.000 0.059 0.000 0.984 31 F HN -0.158 nan 8.300 nan 0.000 0.477 32 K N 0.640 121.023 120.400 -0.028 0.000 2.026 32 K HA -0.252 4.069 4.320 0.002 0.000 0.208 32 K C 2.408 178.834 176.600 -0.290 0.000 1.048 32 K CA 1.889 58.102 56.287 -0.123 0.000 0.929 32 K CB -0.344 32.180 32.500 0.039 0.000 0.713 32 K HN 0.460 nan 8.250 nan 0.000 0.439 33 R N 0.219 120.544 120.500 -0.291 0.000 2.075 33 R HA -0.064 4.277 4.340 0.002 0.000 0.232 33 R C 1.652 177.677 176.300 -0.459 0.000 1.126 33 R CA 1.833 57.741 56.100 -0.320 0.000 0.963 33 R CB -0.495 29.653 30.300 -0.253 0.000 0.858 33 R HN 0.187 nan 8.270 nan 0.000 0.435 34 N N 0.265 118.553 118.700 -0.685 0.000 2.309 34 N HA -0.104 4.638 4.740 0.002 0.000 0.182 34 N C 1.399 176.486 175.510 -0.705 0.000 1.018 34 N CA 1.940 54.495 53.050 -0.825 0.000 0.876 34 N CB 0.086 37.812 38.487 -1.268 0.000 0.972 34 N HN 0.618 nan 8.380 nan 0.000 0.434 35 T N -2.335 111.819 114.554 -0.666 0.000 3.001 35 T HA 0.145 4.497 4.350 0.002 0.000 0.251 35 T C 0.731 175.219 174.700 -0.353 0.000 1.040 35 T CA -0.386 61.383 62.100 -0.551 0.000 0.985 35 T CB 0.102 68.511 68.868 -0.764 0.000 1.011 35 T HN -0.174 nan 8.240 nan 0.000 0.509 36 L N 3.390 124.432 121.223 -0.301 0.000 2.559 36 L HA 0.202 4.543 4.340 0.002 0.000 0.274 36 L C 0.080 176.852 176.870 -0.164 0.000 1.205 36 L CA 1.174 55.898 54.840 -0.194 0.000 0.907 36 L CB -0.743 41.221 42.059 -0.159 0.000 1.153 36 L HN 0.409 nan 8.230 nan 0.000 0.490 37 D N 2.450 122.774 120.400 -0.127 0.000 3.017 37 D HA -0.188 4.453 4.640 0.002 0.000 0.220 37 D C -0.055 176.179 176.300 -0.110 0.000 1.141 37 D CA 0.824 54.761 54.000 -0.104 0.000 0.848 37 D CB -0.668 40.077 40.800 -0.091 0.000 1.102 37 D HN 0.592 nan 8.370 nan 0.000 0.427 38 K N -0.243 120.078 120.400 -0.131 0.000 2.469 38 K HA 0.505 4.827 4.320 0.002 0.000 0.254 38 K C -2.789 173.737 176.600 -0.124 0.000 0.939 38 K CA -1.846 54.364 56.287 -0.130 0.000 0.812 38 K CB 2.618 35.018 32.500 -0.167 0.000 1.301 38 K HN -0.254 nan 8.250 nan 0.000 0.433 39 P HA -0.022 nan 4.420 nan 0.000 0.268 39 P C -0.817 176.409 177.300 -0.123 0.000 1.204 39 P CA -0.476 62.562 63.100 -0.103 0.000 0.768 39 P CB 0.535 32.185 31.700 -0.084 0.000 0.842 40 V N 2.429 122.269 119.914 -0.123 0.000 2.448 40 V HA 0.580 4.701 4.120 0.002 0.000 0.295 40 V C -0.501 175.505 176.094 -0.146 0.000 1.025 40 V CA -0.707 61.520 62.300 -0.122 0.000 0.859 40 V CB 1.221 32.996 31.823 -0.079 0.000 0.988 40 V HN 0.281 nan 8.190 nan 0.000 0.431 41 I N 7.364 127.826 120.570 -0.180 0.000 2.354 41 I HA 0.653 4.824 4.170 0.002 0.000 0.292 41 I C 0.149 176.143 176.117 -0.205 0.000 0.989 41 I CA -0.440 60.723 61.300 -0.229 0.000 1.188 41 I CB 1.600 39.387 38.000 -0.354 0.000 1.342 41 I HN 0.876 nan 8.210 nan 0.000 0.457 42 M N 4.134 123.634 119.600 -0.167 0.000 2.622 42 M HA 0.791 5.273 4.480 0.002 0.000 0.276 42 M C -0.659 175.588 176.300 -0.088 0.000 1.265 42 M CA -0.724 54.509 55.300 -0.111 0.000 0.850 42 M CB 2.092 34.675 32.600 -0.027 0.000 1.720 42 M HN 0.439 nan 8.290 nan 0.000 0.465 43 G N 0.397 109.170 108.800 -0.047 0.000 2.412 43 G HA2 0.364 4.325 3.960 0.002 0.000 0.318 43 G HA3 0.364 4.325 3.960 0.002 0.000 0.318 43 G C 0.243 175.160 174.900 0.029 0.000 1.146 43 G CA -0.657 44.431 45.100 -0.020 0.000 0.882 43 G HN 0.912 nan 8.290 nan 0.000 0.501 44 R N -0.425 120.082 120.500 0.011 0.000 2.117 44 R HA -0.164 4.177 4.340 0.002 0.000 0.243 44 R C 1.917 178.317 176.300 0.166 0.000 1.143 44 R CA 1.639 57.823 56.100 0.140 0.000 0.968 44 R CB -0.405 29.949 30.300 0.091 0.000 0.863 44 R HN 0.739 nan 8.270 nan 0.000 0.444 45 H N -0.733 118.424 119.070 0.145 0.000 2.357 45 H HA -0.032 4.525 4.556 0.002 0.000 0.301 45 H C 2.028 177.390 175.328 0.057 0.000 1.082 45 H CA 1.867 57.967 56.048 0.086 0.000 1.342 45 H CB -0.486 29.310 29.762 0.056 0.000 1.389 45 H HN 0.204 nan 8.280 nan 0.000 0.511 46 T N 1.521 116.180 114.554 0.174 0.000 2.708 46 T HA -0.178 4.174 4.350 0.002 0.000 0.266 46 T C 1.833 176.597 174.700 0.107 0.000 1.037 46 T CA 1.099 63.259 62.100 0.099 0.000 1.146 46 T CB -0.490 68.411 68.868 0.054 0.000 0.865 46 T HN 0.578 nan 8.240 nan 0.000 0.435 47 W N 2.317 123.600 121.300 -0.029 0.000 2.302 47 W HA -0.255 4.406 4.660 0.002 0.000 0.320 47 W C 1.877 178.397 176.519 0.003 0.000 1.241 47 W CA 1.668 58.987 57.345 -0.043 0.000 1.264 47 W CB -0.216 29.195 29.460 -0.082 0.000 1.154 47 W HN 0.389 nan 8.180 nan 0.000 0.483 48 E N 0.168 120.216 120.200 -0.252 0.000 2.085 48 E HA -0.208 4.143 4.350 0.002 0.000 0.194 48 E C 2.253 178.686 176.600 -0.279 0.000 0.994 48 E CA 2.155 58.353 56.400 -0.336 0.000 0.801 48 E CB -0.411 29.262 29.700 -0.043 0.000 0.743 48 E HN 0.297 nan 8.360 nan 0.000 0.453 49 S N 0.754 116.360 115.700 -0.157 0.000 2.428 49 S HA -0.042 4.429 4.470 0.002 0.000 0.230 49 S C 2.057 176.550 174.600 -0.179 0.000 1.014 49 S CA 0.466 58.583 58.200 -0.138 0.000 0.957 49 S CB -0.146 63.002 63.200 -0.087 0.000 0.784 49 S HN 0.167 nan 8.310 nan 0.000 0.499 50 I N 1.575 122.019 120.570 -0.210 0.000 2.252 50 I HA -0.022 4.149 4.170 0.002 0.000 0.245 50 I C 2.283 178.238 176.117 -0.269 0.000 1.102 50 I CA 1.118 62.304 61.300 -0.189 0.000 1.385 50 I CB -0.779 37.163 38.000 -0.097 0.000 1.064 50 I HN 0.526 nan 8.210 nan 0.000 0.414 51 G N 1.536 110.043 108.800 -0.488 0.000 2.184 51 G HA2 -0.317 3.644 3.960 0.002 0.000 0.264 51 G HA3 -0.317 3.644 3.960 0.002 0.000 0.264 51 G C 0.333 174.988 174.900 -0.408 0.000 0.975 51 G CA 0.682 45.485 45.100 -0.494 0.000 0.642 51 G HN 0.580 nan 8.290 nan 0.000 0.536 52 R N -1.814 118.497 120.500 -0.316 0.000 2.712 52 R HA 0.659 5.000 4.340 0.002 0.000 0.272 52 R C -3.541 172.879 176.300 0.200 0.000 1.032 52 R CA -1.728 54.365 56.100 -0.011 0.000 0.874 52 R CB -0.082 30.221 30.300 0.006 0.000 1.256 52 R HN 0.066 nan 8.270 nan 0.000 0.468 53 P HA 0.172 nan 4.420 nan 0.000 0.275 53 P C -0.655 176.737 177.300 0.154 0.000 1.228 53 P CA -0.422 62.848 63.100 0.284 0.000 0.786 53 P CB 0.519 32.311 31.700 0.155 0.000 0.927 54 L N 5.162 126.465 121.223 0.133 0.000 2.369 54 L HA 0.227 4.568 4.340 0.002 0.000 0.279 54 L C -1.689 175.213 176.870 0.052 0.000 1.108 54 L CA -1.816 53.082 54.840 0.097 0.000 0.852 54 L CB 0.029 42.163 42.059 0.125 0.000 1.169 54 L HN 0.219 nan 8.230 nan 0.000 0.452 55 P HA 0.010 nan 4.420 nan 0.000 0.268 55 P C 0.708 178.008 177.300 0.000 0.000 1.204 55 P CA 0.415 63.527 63.100 0.020 0.000 0.768 55 P CB 1.093 32.805 31.700 0.020 0.000 0.842 56 G N 2.212 111.004 108.800 -0.014 0.000 2.143 56 G HA2 -0.239 3.722 3.960 0.002 0.000 0.248 56 G HA3 -0.239 3.722 3.960 0.002 0.000 0.248 56 G C 0.099 174.969 174.900 -0.050 0.000 0.991 56 G CA -0.082 44.999 45.100 -0.032 0.000 0.689 56 G HN 0.661 nan 8.290 nan 0.000 0.522 57 R N -0.908 119.563 120.500 -0.048 0.000 2.836 57 R HA 0.614 4.955 4.340 0.002 0.000 0.269 57 R C -0.339 175.921 176.300 -0.066 0.000 1.010 57 R CA -0.979 55.081 56.100 -0.067 0.000 0.930 57 R CB 1.445 31.703 30.300 -0.070 0.000 1.218 57 R HN 0.099 nan 8.270 nan 0.000 0.473 58 K N 1.683 122.035 120.400 -0.080 0.000 2.227 58 K HA 0.229 4.551 4.320 0.002 0.000 0.280 58 K C -0.912 175.619 176.600 -0.115 0.000 1.041 58 K CA -0.252 55.982 56.287 -0.089 0.000 0.905 58 K CB 0.661 33.111 32.500 -0.084 0.000 1.068 58 K HN 0.543 nan 8.250 nan 0.000 0.470 59 N N 5.561 124.175 118.700 -0.143 0.000 2.426 59 N HA 0.226 4.967 4.740 0.002 0.000 0.257 59 N C -0.823 174.501 175.510 -0.310 0.000 1.002 59 N CA -0.300 52.627 53.050 -0.206 0.000 0.942 59 N CB 1.019 39.380 38.487 -0.211 0.000 1.112 59 N HN 0.383 nan 8.380 nan 0.000 0.499 60 I N 3.828 124.220 120.570 -0.297 0.000 2.389 60 I HA 0.326 4.497 4.170 0.002 0.000 0.288 60 I C -0.390 175.481 176.117 -0.410 0.000 0.999 60 I CA -0.741 60.363 61.300 -0.326 0.000 1.129 60 I CB 1.372 39.255 38.000 -0.195 0.000 1.288 60 I HN 0.251 nan 8.210 nan 0.000 0.444 61 I N 6.799 126.996 120.570 -0.621 0.000 2.359 61 I HA 0.317 4.489 4.170 0.002 0.000 0.294 61 I C -0.341 175.585 176.117 -0.318 0.000 0.987 61 I CA -1.046 59.856 61.300 -0.663 0.000 1.225 61 I CB 1.284 38.452 38.000 -1.386 0.000 1.366 61 I HN 0.297 nan 8.210 nan 0.000 0.466 62 L N 5.422 126.556 121.223 -0.148 0.000 2.260 62 L HA 0.530 4.871 4.340 0.002 0.000 0.289 62 L C 0.131 177.038 176.870 0.063 0.000 1.057 62 L CA 0.346 55.183 54.840 -0.005 0.000 0.811 62 L CB 0.657 42.734 42.059 0.030 0.000 1.184 62 L HN 0.786 nan 8.230 nan 0.000 0.429 63 S N 1.446 117.229 115.700 0.138 0.000 2.588 63 S HA 0.444 4.915 4.470 0.002 0.000 0.275 63 S C 0.785 175.444 174.600 0.098 0.000 1.130 63 S CA 0.092 58.382 58.200 0.150 0.000 0.855 63 S CB 1.566 64.946 63.200 0.300 0.000 1.116 63 S HN 0.706 nan 8.310 nan 0.000 0.472 64 S N 2.058 117.794 115.700 0.059 0.000 2.446 64 S HA 0.143 4.615 4.470 0.002 0.000 0.225 64 S C 0.572 175.186 174.600 0.024 0.000 1.016 64 S CA 0.212 58.435 58.200 0.038 0.000 0.943 64 S CB -0.209 63.008 63.200 0.028 0.000 0.786 64 S HN 0.643 nan 8.310 nan 0.000 0.508 65 Q N 1.709 121.517 119.800 0.013 0.000 2.166 65 Q HA 0.576 4.917 4.340 0.002 0.000 0.226 65 Q C -2.796 173.161 176.000 -0.072 0.000 0.989 65 Q CA -2.422 53.364 55.803 -0.029 0.000 0.966 65 Q CB -0.434 28.276 28.738 -0.048 0.000 1.173 65 Q HN 0.187 nan 8.270 nan 0.000 0.509 66 P HA 0.127 nan 4.420 nan 0.000 0.271 66 P C -0.160 176.830 177.300 -0.516 0.000 1.216 66 P CA -0.153 62.809 63.100 -0.230 0.000 0.776 66 P CB 0.259 31.854 31.700 -0.175 0.000 0.881 67 G N 1.219 109.515 108.800 -0.841 0.000 2.414 67 G HA2 0.271 4.232 3.960 0.002 0.000 0.236 67 G HA3 0.271 4.232 3.960 0.002 0.000 0.236 67 G C 0.667 174.843 174.900 -1.207 0.000 1.293 67 G CA -0.114 43.720 45.100 -2.110 0.000 0.869 67 G HN 0.588 nan 8.290 nan 0.000 0.556 68 T N -1.743 112.115 114.554 -1.160 0.000 3.228 68 T HA 0.300 4.651 4.350 0.002 0.000 0.278 68 T C -0.107 174.570 174.700 -0.038 0.000 1.014 68 T CA -0.253 61.622 62.100 -0.375 0.000 0.904 68 T CB 0.391 69.131 68.868 -0.214 0.000 1.110 68 T HN 0.472 nan 8.240 nan 0.000 0.541 69 D N 0.117 120.580 120.400 0.106 0.000 2.871 69 D HA 0.155 4.796 4.640 0.002 0.000 0.209 69 D C -0.766 175.754 176.300 0.367 0.000 1.292 69 D CA -0.322 53.875 54.000 0.329 0.000 0.869 69 D CB 1.902 43.028 40.800 0.544 0.000 1.663 69 D HN -0.092 nan 8.370 nan 0.000 0.557 70 D N 2.056 122.578 120.400 0.203 0.000 2.340 70 D HA 0.055 4.697 4.640 0.002 0.000 0.220 70 D C 1.381 177.747 176.300 0.109 0.000 1.039 70 D CA 0.138 54.228 54.000 0.150 0.000 0.866 70 D CB 0.618 41.469 40.800 0.085 0.000 0.913 70 D HN 0.296 nan 8.370 nan 0.000 0.523 71 R N 0.285 120.854 120.500 0.116 0.000 2.275 71 R HA 0.040 4.381 4.340 0.002 0.000 0.199 71 R C 0.966 177.241 176.300 -0.042 0.000 0.989 71 R CA 0.211 56.347 56.100 0.060 0.000 1.016 71 R CB 0.582 30.955 30.300 0.122 0.000 0.918 71 R HN 0.085 nan 8.270 nan 0.000 0.473 72 V N -4.097 115.731 119.914 -0.143 0.000 3.156 72 V HA 0.544 4.665 4.120 0.002 0.000 0.311 72 V C -0.357 175.518 176.094 -0.365 0.000 1.208 72 V CA -0.933 61.137 62.300 -0.384 0.000 1.063 72 V CB 2.123 33.435 31.823 -0.853 0.000 1.098 72 V HN -0.237 nan 8.190 nan 0.000 0.452 73 T N 1.234 115.521 114.554 -0.445 0.000 2.794 73 T HA 0.551 4.902 4.350 0.002 0.000 0.280 73 T C -1.248 173.166 174.700 -0.476 0.000 0.987 73 T CA 0.249 62.184 62.100 -0.275 0.000 0.993 73 T CB 0.831 69.594 68.868 -0.175 0.000 0.939 73 T HN 0.669 nan 8.240 nan 0.000 0.449 74 W N 3.233 124.451 121.300 -0.138 0.000 2.433 74 W HA 0.598 5.259 4.660 0.001 0.000 0.315 74 W C -0.085 176.387 176.519 -0.078 0.000 1.087 74 W CA -0.669 56.600 57.345 -0.126 0.000 1.205 74 W CB 0.980 30.373 29.460 -0.110 0.000 1.288 74 W HN 0.537 nan 8.180 nan 0.000 0.504 75 V N 0.204 120.188 119.914 0.117 0.000 3.040 75 V HA 0.574 4.695 4.120 0.002 0.000 0.312 75 V C -0.019 176.133 176.094 0.097 0.000 1.115 75 V CA -1.439 60.909 62.300 0.081 0.000 0.998 75 V CB 2.476 34.319 31.823 0.032 0.000 1.042 75 V HN 0.667 nan 8.190 nan 0.000 0.433 76 K N 1.465 121.909 120.400 0.072 0.000 2.374 76 K HA 0.417 4.738 4.320 0.002 0.000 0.202 76 K C 0.192 176.819 176.600 0.046 0.000 1.040 76 K CA 0.615 56.938 56.287 0.060 0.000 1.085 76 K CB 0.808 33.336 32.500 0.047 0.000 0.873 76 K HN 0.991 nan 8.250 nan 0.000 0.539 77 S N -1.899 113.829 115.700 0.046 0.000 2.587 77 S HA 0.202 4.674 4.470 0.002 0.000 0.269 77 S C 0.768 175.397 174.600 0.047 0.000 1.154 77 S CA -0.930 57.289 58.200 0.033 0.000 0.824 77 S CB 1.401 64.610 63.200 0.015 0.000 1.118 77 S HN -0.210 nan 8.310 nan 0.000 0.462 78 V N 1.182 121.104 119.914 0.013 0.000 2.295 78 V HA -0.144 3.977 4.120 0.002 0.000 0.246 78 V C 2.140 178.245 176.094 0.019 0.000 1.049 78 V CA 2.393 64.684 62.300 -0.016 0.000 1.024 78 V CB -0.895 30.773 31.823 -0.259 0.000 0.648 78 V HN 0.920 nan 8.190 nan 0.000 0.447 79 D N -0.361 120.030 120.400 -0.015 0.000 2.097 79 D HA -0.181 4.460 4.640 0.002 0.000 0.195 79 D C 2.242 178.561 176.300 0.033 0.000 0.989 79 D CA 1.410 55.412 54.000 0.003 0.000 0.827 79 D CB -0.169 40.625 40.800 -0.009 0.000 0.966 79 D HN 0.508 nan 8.370 nan 0.000 0.456 80 E N 0.072 120.292 120.200 0.033 0.000 2.110 80 E HA -0.153 4.198 4.350 0.002 0.000 0.193 80 E C 1.992 178.620 176.600 0.047 0.000 0.988 80 E CA 0.829 57.249 56.400 0.035 0.000 0.804 80 E CB 0.024 29.744 29.700 0.034 0.000 0.745 80 E HN 0.172 nan 8.360 nan 0.000 0.458 81 A N 0.893 123.759 122.820 0.077 0.000 1.908 81 A HA -0.198 4.123 4.320 0.002 0.000 0.218 81 A C 2.087 179.731 177.584 0.099 0.000 1.181 81 A CA 1.290 53.383 52.037 0.093 0.000 0.627 81 A CB -0.537 18.574 19.000 0.185 0.000 0.818 81 A HN 0.262 nan 8.150 nan 0.000 0.445 82 I N -0.605 120.047 120.570 0.137 0.000 2.353 82 I HA -0.183 3.989 4.170 0.002 0.000 0.248 82 I C 2.849 179.002 176.117 0.059 0.000 1.119 82 I CA 0.845 62.218 61.300 0.121 0.000 1.417 82 I CB -0.187 37.899 38.000 0.142 0.000 1.078 82 I HN 0.340 nan 8.210 nan 0.000 0.421 83 A N 0.650 123.496 122.820 0.045 0.000 1.969 83 A HA -0.058 4.263 4.320 0.002 0.000 0.218 83 A C 2.453 180.045 177.584 0.014 0.000 1.169 83 A CA 1.472 53.524 52.037 0.025 0.000 0.635 83 A CB -0.632 18.380 19.000 0.020 0.000 0.810 83 A HN 0.400 nan 8.150 nan 0.000 0.445 84 A N -1.335 121.492 122.820 0.011 0.000 2.172 84 A HA -0.065 4.256 4.320 0.002 0.000 0.216 84 A C 2.027 179.601 177.584 -0.017 0.000 1.154 84 A CA 1.417 53.449 52.037 -0.008 0.000 0.701 84 A CB -0.987 18.003 19.000 -0.018 0.000 0.789 84 A HN 0.596 nan 8.150 nan 0.000 0.465 85 C N -2.043 117.251 119.300 -0.010 0.000 2.485 85 C HA 0.442 4.903 4.460 0.002 0.000 0.278 85 C C 2.016 176.996 174.990 -0.016 0.000 1.356 85 C CA 0.333 59.340 59.018 -0.020 0.000 1.747 85 C CB -1.225 26.507 27.740 -0.014 0.000 2.001 85 C HN 1.031 nan 8.230 nan 0.000 0.501 86 G N 0.540 109.337 108.800 -0.005 0.000 2.498 86 G HA2 -0.227 3.734 3.960 0.002 0.000 0.251 86 G HA3 -0.227 3.734 3.960 0.002 0.000 0.251 86 G C -0.850 174.049 174.900 -0.001 0.000 1.170 86 G CA 0.300 45.397 45.100 -0.005 0.000 0.944 86 G HN 0.359 nan 8.290 nan 0.000 0.567 87 D N 1.069 121.466 120.400 -0.005 0.000 2.518 87 D HA 0.507 5.148 4.640 0.002 0.000 0.230 87 D C 0.447 176.741 176.300 -0.009 0.000 1.138 87 D CA 0.617 54.614 54.000 -0.004 0.000 0.964 87 D CB 0.805 41.602 40.800 -0.005 0.000 1.011 87 D HN 0.983 nan 8.370 nan 0.000 0.517 88 V N 0.609 120.518 119.914 -0.010 0.000 2.960 88 V HA 0.640 4.761 4.120 0.002 0.000 0.315 88 V C -1.714 174.374 176.094 -0.011 0.000 1.087 88 V CA -1.607 60.683 62.300 -0.018 0.000 0.982 88 V CB 1.628 33.434 31.823 -0.028 0.000 1.039 88 V HN 0.038 nan 8.190 nan 0.000 0.437 89 P HA 0.024 nan 4.420 nan 0.000 0.216 89 P C 0.088 177.388 177.300 0.001 0.000 1.153 89 P CA 1.260 64.356 63.100 -0.007 0.000 0.848 89 P CB 0.244 31.935 31.700 -0.014 0.000 0.787 90 E N -0.732 119.461 120.200 -0.011 0.000 2.321 90 E HA 0.426 4.778 4.350 0.002 0.000 0.281 90 E C -1.419 175.164 176.600 -0.028 0.000 0.910 90 E CA -0.659 55.740 56.400 -0.001 0.000 0.770 90 E CB 1.279 30.982 29.700 0.005 0.000 1.225 90 E HN -0.133 nan 8.360 nan 0.000 0.417 91 I N 3.806 124.369 120.570 -0.012 0.000 2.412 91 I HA 0.355 4.526 4.170 0.002 0.000 0.296 91 I C -0.324 175.759 176.117 -0.056 0.000 0.987 91 I CA -0.960 60.315 61.300 -0.041 0.000 1.180 91 I CB 1.558 39.552 38.000 -0.011 0.000 1.340 91 I HN 0.458 nan 8.210 nan 0.000 0.455 92 M N 6.371 125.904 119.600 -0.112 0.000 2.167 92 M HA 0.358 4.839 4.480 0.002 0.000 0.333 92 M C -0.708 175.510 176.300 -0.136 0.000 1.030 92 M CA -0.801 54.424 55.300 -0.125 0.000 0.963 92 M CB 1.434 33.906 32.600 -0.212 0.000 1.589 92 M HN 0.137 nan 8.290 nan 0.000 0.431 93 V N 5.753 125.605 119.914 -0.103 0.000 2.368 93 V HA 0.263 4.384 4.120 0.002 0.000 0.266 93 V C 1.306 177.448 176.094 0.081 0.000 1.045 93 V CA -0.248 61.963 62.300 -0.149 0.000 0.899 93 V CB 0.577 32.230 31.823 -0.285 0.000 1.006 93 V HN 0.892 nan 8.190 nan 0.000 0.470 94 I N 2.127 122.701 120.570 0.007 0.000 3.956 94 I HA 0.701 4.872 4.170 0.002 0.000 0.333 94 I C 0.769 176.872 176.117 -0.022 0.000 1.302 94 I CA 0.462 61.842 61.300 0.134 0.000 1.122 94 I CB 0.144 38.262 38.000 0.196 0.000 1.013 94 I HN 0.744 nan 8.210 nan 0.000 0.405 95 G N 0.357 108.886 108.800 -0.452 0.000 2.408 95 G HA2 0.177 4.139 3.960 0.002 0.000 0.682 95 G HA3 0.177 4.139 3.960 0.002 0.000 0.682 95 G C -0.258 174.409 174.900 -0.389 0.000 1.303 95 G CA -0.597 43.951 45.100 -0.919 0.000 0.966 95 G HN 0.539 nan 8.290 nan 0.000 0.560 96 G N -1.029 107.611 108.800 -0.267 0.000 2.773 96 G HA2 0.651 4.612 3.960 0.002 0.000 0.186 96 G HA3 0.651 4.612 3.960 0.002 0.000 0.186 96 G C 1.658 176.399 174.900 -0.265 0.000 1.411 96 G CA 1.037 45.972 45.100 -0.276 0.000 1.054 96 G HN 1.952 nan 8.290 nan 0.000 0.579 97 G N -0.168 108.679 108.800 0.077 0.000 2.719 97 G HA2 -0.295 3.666 3.960 0.002 0.000 0.219 97 G HA3 -0.295 3.666 3.960 0.002 0.000 0.219 97 G C 1.872 176.855 174.900 0.139 0.000 1.234 97 G CA 1.346 46.566 45.100 0.200 0.000 0.788 97 G HN 0.418 nan 8.290 nan 0.000 0.619 98 R N -0.087 120.475 120.500 0.103 0.000 2.096 98 R HA -0.099 4.242 4.340 0.002 0.000 0.240 98 R C 2.809 179.172 176.300 0.105 0.000 1.139 98 R CA 1.695 57.853 56.100 0.097 0.000 0.952 98 R CB -0.857 29.500 30.300 0.095 0.000 0.854 98 R HN 0.374 nan 8.270 nan 0.000 0.436 99 V N -0.072 119.879 119.914 0.062 0.000 2.548 99 V HA -0.202 3.919 4.120 0.002 0.000 0.249 99 V C 1.990 178.245 176.094 0.269 0.000 1.055 99 V CA 1.217 63.611 62.300 0.156 0.000 1.065 99 V CB -0.746 31.086 31.823 0.015 0.000 0.681 99 V HN 0.177 nan 8.190 nan 0.000 0.462 100 Y N 1.152 121.535 120.300 0.137 0.000 2.128 100 Y HA -0.208 4.343 4.550 0.002 0.000 0.284 100 Y C 2.613 178.541 175.900 0.047 0.000 1.154 100 Y CA 1.524 59.657 58.100 0.055 0.000 1.149 100 Y CB -0.686 37.710 38.460 -0.107 0.000 0.976 100 Y HN 0.304 nan 8.280 nan 0.000 0.505 101 E N -0.409 119.903 120.200 0.186 0.000 2.153 101 E HA -0.231 4.120 4.350 0.002 0.000 0.194 101 E C 2.116 178.773 176.600 0.096 0.000 0.988 101 E CA 1.168 57.628 56.400 0.100 0.000 0.811 101 E CB -0.077 29.669 29.700 0.076 0.000 0.746 101 E HN 0.592 nan 8.360 nan 0.000 0.466 102 Q N -0.802 119.065 119.800 0.111 0.000 2.083 102 Q HA -0.093 4.248 4.340 0.002 0.000 0.198 102 Q C 1.682 177.633 176.000 -0.082 0.000 0.969 102 Q CA 1.018 56.812 55.803 -0.015 0.000 0.838 102 Q CB 0.043 28.748 28.738 -0.054 0.000 0.900 102 Q HN 0.288 nan 8.270 nan 0.000 0.436 103 F N 0.036 120.044 119.950 0.097 0.000 2.416 103 F HA -0.062 4.467 4.527 0.004 0.000 0.296 103 F C 1.983 177.868 175.800 0.143 0.000 1.099 103 F CA 0.163 58.234 58.000 0.118 0.000 1.427 103 F CB -0.070 39.011 39.000 0.135 0.000 1.079 103 F HN 0.030 nan 8.300 nan 0.000 0.536 104 L N 1.244 122.640 121.223 0.287 0.000 2.010 104 L HA -0.222 4.120 4.340 0.002 0.000 0.219 104 L C -0.624 176.411 176.870 0.275 0.000 1.077 104 L CA 2.185 57.181 54.840 0.259 0.000 0.773 104 L CB -1.501 40.654 42.059 0.161 0.000 0.892 104 L HN -0.042 nan 8.230 nan 0.000 0.436 105 P HA -0.161 nan 4.420 nan 0.000 0.221 105 P C 0.806 178.176 177.300 0.117 0.000 1.145 105 P CA 1.611 64.792 63.100 0.135 0.000 0.795 105 P CB -0.006 31.735 31.700 0.068 0.000 0.775 106 K N -1.539 118.941 120.400 0.133 0.000 2.353 106 K HA 0.320 4.641 4.320 0.002 0.000 0.195 106 K C 0.826 177.537 176.600 0.186 0.000 1.031 106 K CA -0.220 56.139 56.287 0.121 0.000 1.079 106 K CB 0.386 32.939 32.500 0.088 0.000 0.857 106 K HN 0.009 nan 8.250 nan 0.000 0.535 107 A N 1.092 124.076 122.820 0.273 0.000 2.371 107 A HA 0.108 4.430 4.320 0.002 0.000 0.257 107 A C 0.619 178.390 177.584 0.312 0.000 1.089 107 A CA -0.140 52.095 52.037 0.330 0.000 0.794 107 A CB 0.509 19.752 19.000 0.403 0.000 1.029 107 A HN 0.071 nan 8.150 nan 0.000 0.488 108 Q N -0.233 119.724 119.800 0.262 0.000 2.316 108 Q HA 0.202 4.544 4.340 0.002 0.000 0.235 108 Q C -0.131 176.041 176.000 0.287 0.000 0.863 108 Q CA 0.672 56.573 55.803 0.164 0.000 0.939 108 Q CB 0.656 29.449 28.738 0.092 0.000 1.108 108 Q HN 0.745 nan 8.270 nan 0.000 0.522 109 K N 0.081 120.695 120.400 0.357 0.000 2.527 109 K HA 0.562 4.883 4.320 0.002 0.000 0.260 109 K C -1.680 174.993 176.600 0.122 0.000 0.937 109 K CA -0.321 56.108 56.287 0.237 0.000 0.826 109 K CB 1.585 34.131 32.500 0.078 0.000 1.359 109 K HN -0.109 nan 8.250 nan 0.000 0.434 110 L N 3.254 124.413 121.223 -0.106 0.000 2.370 110 L HA 0.558 4.899 4.340 0.002 0.000 0.266 110 L C -1.373 175.372 176.870 -0.208 0.000 1.002 110 L CA -1.037 53.687 54.840 -0.193 0.000 0.818 110 L CB 1.756 43.470 42.059 -0.576 0.000 1.325 110 L HN 0.630 nan 8.230 nan 0.000 0.418 111 Y N 2.972 123.260 120.300 -0.020 0.000 2.327 111 Y HA 0.599 5.150 4.550 0.002 0.000 0.325 111 Y C -0.467 175.504 175.900 0.118 0.000 0.999 111 Y CA -0.450 57.747 58.100 0.162 0.000 1.195 111 Y CB 1.528 40.089 38.460 0.168 0.000 1.132 111 Y HN 0.267 nan 8.280 nan 0.000 0.455 112 L N 2.520 123.831 121.223 0.147 0.000 2.341 112 L HA 0.824 5.165 4.340 0.002 0.000 0.267 112 L C -0.489 176.275 176.870 -0.177 0.000 1.009 112 L CA -0.968 53.773 54.840 -0.164 0.000 0.819 112 L CB 2.453 44.202 42.059 -0.517 0.000 1.323 112 L HN 0.414 nan 8.230 nan 0.000 0.425 113 T N -0.414 113.954 114.554 -0.311 0.000 2.847 113 T HA 0.388 4.739 4.350 0.002 0.000 0.291 113 T C -0.676 173.740 174.700 -0.473 0.000 0.998 113 T CA -0.596 61.310 62.100 -0.324 0.000 0.967 113 T CB 0.532 69.307 68.868 -0.156 0.000 0.954 113 T HN 0.360 nan 8.240 nan 0.000 0.441 114 H N 3.686 122.641 119.070 -0.192 0.000 2.640 114 H HA 0.356 4.913 4.556 0.002 0.000 0.297 114 H C 0.066 175.277 175.328 -0.196 0.000 1.073 114 H CA -0.445 55.496 56.048 -0.178 0.000 1.305 114 H CB 0.873 30.565 29.762 -0.118 0.000 1.404 114 H HN 0.490 nan 8.280 nan 0.000 0.459 115 I N 2.226 122.666 120.570 -0.216 0.000 2.353 115 I HA 0.027 4.198 4.170 0.002 0.000 0.293 115 I C 0.446 176.459 176.117 -0.172 0.000 0.992 115 I CA -0.522 60.600 61.300 -0.296 0.000 1.268 115 I CB 1.321 38.858 38.000 -0.772 0.000 1.387 115 I HN 0.455 nan 8.210 nan 0.000 0.478 116 D N 6.025 126.388 120.400 -0.063 0.000 2.422 116 D HA 0.504 5.145 4.640 0.002 0.000 0.227 116 D C -0.426 175.844 176.300 -0.050 0.000 1.190 116 D CA 0.026 54.024 54.000 -0.004 0.000 0.905 116 D CB 0.441 41.289 40.800 0.080 0.000 1.034 116 D HN 0.727 nan 8.370 nan 0.000 0.507 117 A N 3.936 126.694 122.820 -0.103 0.000 2.599 117 A HA 0.159 4.480 4.320 0.002 0.000 0.300 117 A C -0.363 177.220 177.584 -0.002 0.000 1.151 117 A CA -0.716 51.262 52.037 -0.098 0.000 0.883 117 A CB 0.493 19.309 19.000 -0.308 0.000 1.480 117 A HN 0.454 nan 8.150 nan 0.000 0.401 118 E N 1.614 121.831 120.200 0.029 0.000 2.081 118 E HA 0.344 4.695 4.350 0.002 0.000 0.270 118 E C -0.130 176.502 176.600 0.054 0.000 1.180 118 E CA 0.183 56.606 56.400 0.038 0.000 0.926 118 E CB 0.467 30.190 29.700 0.038 0.000 1.035 118 E HN 0.554 nan 8.360 nan 0.000 0.418 119 V N 0.211 120.163 119.914 0.063 0.000 2.960 119 V HA 0.589 4.710 4.120 0.002 0.000 0.315 119 V C 0.165 176.295 176.094 0.059 0.000 1.087 119 V CA -1.167 61.171 62.300 0.063 0.000 0.982 119 V CB 1.541 33.407 31.823 0.073 0.000 1.039 119 V HN 0.579 nan 8.190 nan 0.000 0.437 120 E N 0.903 121.135 120.200 0.054 0.000 2.130 120 E HA 0.683 5.034 4.350 0.002 0.000 0.284 120 E C 0.091 176.728 176.600 0.062 0.000 1.018 120 E CA 0.036 56.474 56.400 0.063 0.000 0.817 120 E CB 1.112 30.843 29.700 0.053 0.000 1.078 120 E HN 1.531 nan 8.360 nan 0.000 0.396 121 G N 0.792 109.648 108.800 0.093 0.000 2.642 121 G HA2 0.513 4.475 3.960 0.002 0.000 0.293 121 G HA3 0.513 4.475 3.960 0.002 0.000 0.293 121 G C 0.339 175.332 174.900 0.155 0.000 1.341 121 G CA 0.168 45.324 45.100 0.093 0.000 0.916 121 G HN 0.483 nan 8.290 nan 0.000 0.474 122 D N -0.779 119.697 120.400 0.127 0.000 2.092 122 D HA -0.037 4.605 4.640 0.002 0.000 0.203 122 D C 1.155 177.583 176.300 0.212 0.000 0.978 122 D CA 1.517 55.594 54.000 0.129 0.000 0.861 122 D CB -0.940 39.901 40.800 0.068 0.000 1.005 122 D HN 0.410 nan 8.370 nan 0.000 0.450 123 T N -0.539 114.144 114.554 0.214 0.000 2.771 123 T HA 0.336 4.687 4.350 0.002 0.000 0.291 123 T C 0.049 174.956 174.700 0.345 0.000 0.954 123 T CA -0.682 61.583 62.100 0.275 0.000 1.045 123 T CB 0.945 69.936 68.868 0.205 0.000 0.917 123 T HN 0.170 nan 8.240 nan 0.000 0.484 124 H N 1.508 120.665 119.070 0.144 0.000 2.481 124 H HA 0.284 4.842 4.556 0.003 0.000 0.339 124 H C -0.423 175.028 175.328 0.205 0.000 1.131 124 H CA -0.762 55.388 56.048 0.169 0.000 1.301 124 H CB 1.150 30.985 29.762 0.122 0.000 1.476 124 H HN 0.597 nan 8.280 nan 0.000 0.529 125 F N 4.770 124.820 119.950 0.166 0.000 2.471 125 F HA 0.152 4.681 4.527 0.003 0.000 0.353 125 F C -1.893 174.002 175.800 0.158 0.000 1.113 125 F CA -1.964 56.108 58.000 0.120 0.000 1.262 125 F CB 0.617 39.625 39.000 0.013 0.000 1.146 125 F HN 0.355 nan 8.300 nan 0.000 0.578 126 P HA 0.103 nan 4.420 nan 0.000 0.269 126 P C -0.986 176.357 177.300 0.072 0.000 1.209 126 P CA 0.132 63.151 63.100 -0.134 0.000 0.776 126 P CB -0.043 31.550 31.700 -0.178 0.000 0.876 127 D N 2.009 122.466 120.400 0.095 0.000 2.425 127 D HA 0.252 4.893 4.640 0.002 0.000 0.247 127 D C -0.158 176.239 176.300 0.161 0.000 1.147 127 D CA -0.032 54.009 54.000 0.068 0.000 0.879 127 D CB -0.486 40.337 40.800 0.039 0.000 1.179 127 D HN 0.447 nan 8.370 nan 0.000 0.456 128 Y N -1.491 118.902 120.300 0.155 0.000 2.409 128 Y HA 0.531 5.082 4.550 0.002 0.000 0.339 128 Y C 0.320 176.378 175.900 0.264 0.000 1.033 128 Y CA -1.767 56.462 58.100 0.214 0.000 1.094 128 Y CB 1.180 39.662 38.460 0.036 0.000 1.210 128 Y HN 0.521 nan 8.280 nan 0.000 0.456 129 E N 5.560 126.078 120.200 0.530 0.000 2.166 129 E HA 0.180 4.531 4.350 0.002 0.000 0.279 129 E C -1.895 174.980 176.600 0.459 0.000 1.095 129 E CA -1.910 54.707 56.400 0.361 0.000 0.888 129 E CB 0.973 30.809 29.700 0.227 0.000 1.041 129 E HN 0.463 nan 8.360 nan 0.000 0.414 130 P HA -0.268 nan 4.420 nan 0.000 0.220 130 P C 0.582 178.032 177.300 0.250 0.000 1.155 130 P CA 1.332 64.588 63.100 0.261 0.000 0.880 130 P CB 0.209 31.983 31.700 0.124 0.000 0.790 131 D N -0.952 119.554 120.400 0.176 0.000 2.269 131 D HA -0.098 4.543 4.640 0.002 0.000 0.208 131 D C 1.136 177.466 176.300 0.051 0.000 0.963 131 D CA 0.839 54.899 54.000 0.100 0.000 0.864 131 D CB -0.266 40.570 40.800 0.061 0.000 0.936 131 D HN 0.182 nan 8.370 nan 0.000 0.505 132 D N -1.214 119.212 120.400 0.043 0.000 2.354 132 D HA 0.002 4.643 4.640 0.002 0.000 0.209 132 D C 0.002 175.984 176.300 -0.531 0.000 1.015 132 D CA 0.168 53.998 54.000 -0.284 0.000 0.867 132 D CB 0.140 40.692 40.800 -0.413 0.000 0.933 132 D HN 0.253 nan 8.370 nan 0.000 0.520 133 W N 1.351 122.712 121.300 0.103 0.000 2.736 133 W HA 0.412 5.072 4.660 0.001 0.000 0.335 133 W C 0.002 176.565 176.519 0.073 0.000 1.059 133 W CA -1.045 56.351 57.345 0.085 0.000 1.226 133 W CB 1.314 30.832 29.460 0.097 0.000 1.416 133 W HN -0.318 nan 8.180 nan 0.000 0.505 134 E N 1.577 121.945 120.200 0.280 0.000 2.176 134 E HA 0.424 4.776 4.350 0.002 0.000 0.267 134 E C -0.576 176.134 176.600 0.182 0.000 0.893 134 E CA -0.614 55.894 56.400 0.179 0.000 0.761 134 E CB 1.576 31.340 29.700 0.107 0.000 1.133 134 E HN 0.275 nan 8.360 nan 0.000 0.409 135 S N 3.249 119.039 115.700 0.149 0.000 2.510 135 S HA 0.088 4.560 4.470 0.002 0.000 0.279 135 S C 0.610 175.281 174.600 0.120 0.000 1.284 135 S CA -0.096 58.180 58.200 0.126 0.000 1.059 135 S CB 0.783 64.040 63.200 0.095 0.000 0.901 135 S HN 0.651 nan 8.310 nan 0.000 0.491 136 V N 3.282 123.284 119.914 0.147 0.000 3.346 136 V HA 0.632 4.753 4.120 0.002 0.000 0.309 136 V C -0.365 175.890 176.094 0.268 0.000 1.457 136 V CA -0.354 62.040 62.300 0.157 0.000 1.069 136 V CB -1.045 30.849 31.823 0.119 0.000 0.944 136 V HN 0.778 nan 8.190 nan 0.000 0.449 137 F N -0.462 119.533 119.950 0.074 0.000 2.704 137 F HA 0.699 5.228 4.527 0.002 0.000 0.312 137 F C -1.234 174.633 175.800 0.112 0.000 1.108 137 F CA -0.049 58.014 58.000 0.105 0.000 1.005 137 F CB 1.270 40.357 39.000 0.144 0.000 1.277 137 F HN -0.090 nan 8.300 nan 0.000 0.445 138 S N 3.746 118.992 115.700 -0.757 0.000 2.543 138 S HA 0.561 5.033 4.470 0.002 0.000 0.271 138 S C -1.918 172.189 174.600 -0.822 0.000 1.148 138 S CA -0.492 57.341 58.200 -0.610 0.000 0.914 138 S CB 1.741 64.790 63.200 -0.252 0.000 1.096 138 S HN 0.795 nan 8.310 nan 0.000 0.471 139 E N 3.042 122.939 120.200 -0.504 0.000 2.367 139 E HA 0.280 4.631 4.350 0.002 0.000 0.292 139 E C -1.821 174.631 176.600 -0.247 0.000 0.900 139 E CA -0.422 55.791 56.400 -0.311 0.000 0.807 139 E CB 0.805 30.443 29.700 -0.104 0.000 1.337 139 E HN 0.481 nan 8.360 nan 0.000 0.394 140 F N 4.799 124.475 119.950 -0.456 0.000 2.385 140 F HA 0.456 4.984 4.527 0.002 0.000 0.336 140 F C -0.690 174.633 175.800 -0.794 0.000 1.100 140 F CA 0.073 57.773 58.000 -0.500 0.000 1.116 140 F CB 0.700 39.490 39.000 -0.350 0.000 1.166 140 F HN 0.443 nan 8.300 nan 0.000 0.511 141 H N 3.824 121.857 119.070 -1.727 0.000 2.947 141 H HA 0.182 4.739 4.556 0.002 0.000 0.354 141 H C -1.060 173.239 175.328 -1.716 0.000 1.085 141 H CA -0.884 54.300 56.048 -1.440 0.000 1.253 141 H CB 1.872 30.775 29.762 -1.432 0.000 1.757 141 H HN 0.533 nan 8.280 nan 0.000 0.523 142 D N 0.788 120.655 120.400 -0.888 0.000 2.398 142 D HA 0.370 5.012 4.640 0.002 0.000 0.247 142 D C 0.230 176.406 176.300 -0.208 0.000 1.227 142 D CA -0.275 53.466 54.000 -0.432 0.000 0.980 142 D CB 0.994 41.702 40.800 -0.153 0.000 1.106 142 D HN 0.648 nan 8.370 nan 0.000 0.493 143 A N 0.753 123.537 122.820 -0.060 0.000 2.407 143 A HA 0.476 4.798 4.320 0.002 0.000 0.248 143 A C -0.082 177.509 177.584 0.011 0.000 1.082 143 A CA -0.108 51.942 52.037 0.021 0.000 0.785 143 A CB 0.260 19.261 19.000 0.002 0.000 1.020 143 A HN 0.642 nan 8.150 nan 0.000 0.489 144 D N -0.285 120.133 120.400 0.030 0.000 3.561 144 D HA 0.519 5.161 4.640 0.002 0.000 0.302 144 D C 0.957 177.268 176.300 0.019 0.000 1.417 144 D CA 0.224 54.237 54.000 0.022 0.000 0.994 144 D CB 0.068 40.888 40.800 0.034 0.000 1.358 144 D HN 0.496 nan 8.370 nan 0.000 0.626 145 A N -0.423 122.409 122.820 0.021 0.000 1.858 145 A HA -0.179 4.142 4.320 0.002 0.000 0.216 145 A C 2.052 179.645 177.584 0.015 0.000 1.190 145 A CA 2.090 54.136 52.037 0.015 0.000 0.617 145 A CB -0.974 18.036 19.000 0.018 0.000 0.827 145 A HN 0.522 nan 8.150 nan 0.000 0.443 146 Q N -0.222 119.592 119.800 0.025 0.000 2.036 146 Q HA 0.003 4.344 4.340 0.002 0.000 0.195 146 Q C -0.120 175.894 176.000 0.024 0.000 0.971 146 Q CA 0.412 56.229 55.803 0.024 0.000 0.826 146 Q CB -0.217 28.538 28.738 0.029 0.000 0.896 146 Q HN 0.553 nan 8.270 nan 0.000 0.449 147 N N 1.516 120.239 118.700 0.038 0.000 2.458 147 N HA -0.001 4.740 4.740 0.002 0.000 0.270 147 N C 0.646 176.179 175.510 0.039 0.000 1.102 147 N CA 0.184 53.260 53.050 0.043 0.000 0.967 147 N CB 1.526 40.070 38.487 0.096 0.000 1.078 147 N HN 0.189 nan 8.380 nan 0.000 0.471 148 S N 1.480 117.191 115.700 0.018 0.000 2.461 148 S HA -0.024 4.447 4.470 0.002 0.000 0.228 148 S C 0.257 174.681 174.600 -0.294 0.000 1.005 148 S CA 0.722 58.855 58.200 -0.111 0.000 0.942 148 S CB -0.044 63.088 63.200 -0.114 0.000 0.776 148 S HN 0.662 nan 8.310 nan 0.000 0.514 149 H N 0.576 119.701 119.070 0.092 0.000 2.977 149 H HA 0.624 5.182 4.556 0.002 0.000 0.350 149 H C -0.539 174.877 175.328 0.147 0.000 1.238 149 H CA -0.371 55.732 56.048 0.091 0.000 1.124 149 H CB 1.567 31.368 29.762 0.065 0.000 1.866 149 H HN 0.242 nan 8.280 nan 0.000 0.550 150 S N 0.649 116.479 115.700 0.217 0.000 2.586 150 S HA 0.567 5.038 4.470 0.002 0.000 0.274 150 S C -0.943 173.660 174.600 0.005 0.000 1.281 150 S CA -0.516 57.657 58.200 -0.045 0.000 1.035 150 S CB 0.334 63.575 63.200 0.068 0.000 0.962 150 S HN 0.656 nan 8.310 nan 0.000 0.512 151 Y N -1.718 118.367 120.300 -0.359 0.000 2.656 151 Y HA 0.745 5.297 4.550 0.002 0.000 0.334 151 Y C -1.060 174.591 175.900 -0.416 0.000 1.179 151 Y CA -1.640 56.248 58.100 -0.355 0.000 1.050 151 Y CB 0.643 38.826 38.460 -0.463 0.000 1.308 151 Y HN 0.899 nan 8.280 nan 0.000 0.456 152 C N 2.848 121.997 119.300 -0.252 0.000 2.481 152 C HA 0.760 5.221 4.460 0.002 0.000 0.324 152 C C -1.378 173.406 174.990 -0.343 0.000 1.170 152 C CA -0.823 58.042 59.018 -0.254 0.000 1.361 152 C CB -0.600 27.171 27.740 0.052 0.000 1.977 152 C HN 0.632 nan 8.230 nan 0.000 0.459 153 F N 3.955 123.816 119.950 -0.148 0.000 2.410 153 F HA 0.568 5.096 4.527 0.002 0.000 0.348 153 F C 0.523 176.261 175.800 -0.104 0.000 1.106 153 F CA 0.082 57.846 58.000 -0.393 0.000 1.163 153 F CB 0.713 39.239 39.000 -0.790 0.000 1.129 153 F HN 0.632 nan 8.300 nan 0.000 0.516 154 E N 3.561 123.889 120.200 0.214 0.000 2.314 154 E HA 0.683 5.034 4.350 0.002 0.000 0.272 154 E C -1.661 175.149 176.600 0.350 0.000 0.884 154 E CA -0.633 55.932 56.400 0.274 0.000 0.753 154 E CB 1.850 31.680 29.700 0.217 0.000 1.213 154 E HN 0.564 nan 8.360 nan 0.000 0.432 155 I N 4.324 125.096 120.570 0.336 0.000 2.466 155 I HA 0.363 4.534 4.170 0.002 0.000 0.289 155 I C -1.146 175.014 176.117 0.071 0.000 1.026 155 I CA -0.819 60.551 61.300 0.117 0.000 1.078 155 I CB 1.365 39.374 38.000 0.016 0.000 1.249 155 I HN 0.342 nan 8.210 nan 0.000 0.429 156 L N 5.897 127.112 121.223 -0.014 0.000 2.354 156 L HA 0.591 4.932 4.340 0.002 0.000 0.269 156 L C -0.492 176.500 176.870 0.202 0.000 1.005 156 L CA -0.401 54.497 54.840 0.097 0.000 0.819 156 L CB 1.853 43.930 42.059 0.031 0.000 1.311 156 L HN 0.510 nan 8.230 nan 0.000 0.423 157 E N 0.768 121.145 120.200 0.295 0.000 2.248 157 E HA 0.497 4.849 4.350 0.002 0.000 0.267 157 E C -1.122 175.573 176.600 0.159 0.000 0.877 157 E CA -1.240 55.305 56.400 0.241 0.000 0.759 157 E CB 2.343 32.102 29.700 0.099 0.000 1.182 157 E HN 0.239 nan 8.360 nan 0.000 0.418 158 R N 2.576 123.019 120.500 -0.094 0.000 2.421 158 R HA 0.066 4.408 4.340 0.002 0.000 0.305 158 R C -0.216 175.939 176.300 -0.241 0.000 1.039 158 R CA 0.335 56.118 56.100 -0.529 0.000 1.003 158 R CB 0.097 30.082 30.300 -0.524 0.000 0.959 158 R HN 0.440 nan 8.270 nan 0.000 0.427 159 R N 0.000 120.368 120.500 -0.220 0.000 2.786 159 R HA 0.000 4.341 4.340 0.002 0.000 0.208 159 R CA 0.000 56.035 56.100 -0.109 0.000 0.921 159 R CB 0.000 30.262 30.300 -0.064 0.000 0.687 159 R HN 0.000 nan 8.270 nan 0.000 0.535