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 3jpu_1_C DATA FIRST_RESID 4 DATA SEQUENCE VDGFLELERS SGKLEWSAIL QKMASDLGFS KILFGLLPKD SQDYENAFIV DATA SEQUENCE GNYPAAWREH YDRAGYARVD PTVSHCTQSV LPIFWEPSIY QTRKQHEFFE DATA SEQUENCE EASAAGLVYG LTMPLHGARG ELGALSLSVE AENRAEANRF MESVLPTLWM DATA SEQUENCE LKDYALQSGA GLA 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 4 V HA 0.000 nan 4.120 nan 0.000 0.244 4 V C 0.000 176.123 176.094 0.048 0.000 1.182 4 V CA 0.000 62.323 62.300 0.039 0.000 1.235 4 V CB 0.000 31.810 31.823 -0.021 0.000 1.184 5 D N 1.917 122.322 120.400 0.009 0.000 2.388 5 D HA 0.800 5.440 4.640 -0.000 0.000 0.254 5 D C 0.986 177.217 176.300 -0.115 0.000 1.111 5 D CA 0.122 54.131 54.000 0.015 0.000 0.993 5 D CB 1.472 42.285 40.800 0.022 0.000 1.118 5 D HN 2.022 nan 8.370 nan 0.000 0.502 6 G N -1.130 107.597 108.800 -0.120 0.000 2.318 6 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.172 6 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.172 6 G C 0.674 175.410 174.900 -0.273 0.000 1.002 6 G CA -0.115 44.860 45.100 -0.207 0.000 0.697 6 G HN 0.349 nan 8.290 nan 0.000 0.483 7 F N 0.577 120.407 119.950 -0.201 0.000 2.126 7 F HA 0.078 4.605 4.527 -0.000 0.000 0.299 7 F C 2.537 178.178 175.800 -0.265 0.000 1.096 7 F CA 1.878 59.642 58.000 -0.394 0.000 1.255 7 F CB -0.363 38.195 39.000 -0.737 0.000 0.997 7 F HN 0.281 nan 8.300 nan 0.000 0.479 8 L N 0.346 121.591 121.223 0.036 0.000 2.056 8 L HA -0.129 4.211 4.340 -0.000 0.000 0.207 8 L C 1.998 178.908 176.870 0.068 0.000 1.078 8 L CA 1.786 56.671 54.840 0.075 0.000 0.749 8 L CB -0.861 41.239 42.059 0.068 0.000 0.901 8 L HN -0.027 nan 8.230 nan 0.000 0.433 9 E N -0.392 119.821 120.200 0.021 0.000 2.110 9 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 9 E C 2.017 178.641 176.600 0.040 0.000 0.988 9 E CA 1.367 57.779 56.400 0.019 0.000 0.804 9 E CB -0.633 29.057 29.700 -0.017 0.000 0.745 9 E HN 0.402 nan 8.360 nan 0.000 0.458 10 L N 0.962 122.189 121.223 0.008 0.000 2.042 10 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 10 L C 2.172 179.182 176.870 0.233 0.000 1.076 10 L CA 1.854 56.720 54.840 0.043 0.000 0.749 10 L CB -0.368 41.655 42.059 -0.059 0.000 0.893 10 L HN 0.015 nan 8.230 nan 0.000 0.432 11 E N 0.565 120.910 120.200 0.242 0.000 2.047 11 E HA -0.213 4.136 4.350 -0.000 0.000 0.191 11 E C 2.045 178.760 176.600 0.192 0.000 0.987 11 E CA 1.522 58.090 56.400 0.281 0.000 0.799 11 E CB -0.200 29.702 29.700 0.336 0.000 0.752 11 E HN 0.633 nan 8.360 nan 0.000 0.449 12 R N -0.130 120.457 120.500 0.146 0.000 2.363 12 R HA 0.253 4.593 4.340 -0.000 0.000 0.236 12 R C 0.400 176.759 176.300 0.098 0.000 0.966 12 R CA 0.063 56.225 56.100 0.103 0.000 1.100 12 R CB -0.082 30.265 30.300 0.079 0.000 1.125 12 R HN -0.117 nan 8.270 nan 0.000 0.514 13 S N -0.028 115.758 115.700 0.144 0.000 2.580 13 S HA 0.098 4.568 4.470 -0.000 0.000 0.274 13 S C 0.600 175.263 174.600 0.106 0.000 1.329 13 S CA -0.491 57.801 58.200 0.153 0.000 1.036 13 S CB 1.554 64.922 63.200 0.280 0.000 0.919 13 S HN 0.383 nan 8.310 nan 0.000 0.515 14 S N 2.224 117.972 115.700 0.081 0.000 2.559 14 S HA 0.487 4.957 4.470 -0.000 0.000 0.226 14 S C 0.303 174.917 174.600 0.022 0.000 1.000 14 S CA 0.230 58.453 58.200 0.038 0.000 0.948 14 S CB -0.214 63.005 63.200 0.032 0.000 0.870 14 S HN 0.948 nan 8.310 nan 0.000 0.497 15 G N 0.301 109.130 108.800 0.048 0.000 2.623 15 G HA2 0.429 4.389 3.960 -0.000 0.000 0.290 15 G HA3 0.429 4.389 3.960 -0.000 0.000 0.290 15 G C -0.294 174.657 174.900 0.085 0.000 1.437 15 G CA -0.620 44.499 45.100 0.032 0.000 0.798 15 G HN 0.065 nan 8.290 nan 0.000 0.488 16 K N -0.288 120.155 120.400 0.071 0.000 2.020 16 K HA -0.037 4.283 4.320 -0.000 0.000 0.212 16 K C 2.443 179.197 176.600 0.256 0.000 1.050 16 K CA 1.507 57.905 56.287 0.184 0.000 0.929 16 K CB -0.364 32.257 32.500 0.203 0.000 0.714 16 K HN 0.344 nan 8.250 nan 0.000 0.443 17 L N 0.819 122.138 121.223 0.160 0.000 2.046 17 L HA -0.271 4.069 4.340 -0.000 0.000 0.208 17 L C 1.881 178.822 176.870 0.119 0.000 1.077 17 L CA 1.616 56.531 54.840 0.125 0.000 0.747 17 L CB -0.069 42.037 42.059 0.079 0.000 0.896 17 L HN 0.194 nan 8.230 nan 0.000 0.432 18 E N -1.321 118.953 120.200 0.124 0.000 2.046 18 E HA -0.260 4.089 4.350 -0.000 0.000 0.190 18 E C 1.581 178.249 176.600 0.115 0.000 0.982 18 E CA 1.623 58.080 56.400 0.095 0.000 0.800 18 E CB -0.440 29.312 29.700 0.086 0.000 0.756 18 E HN 0.577 nan 8.360 nan 0.000 0.449 19 W N 1.459 122.747 121.300 -0.019 0.000 2.333 19 W HA -0.265 4.395 4.660 -0.000 0.000 0.316 19 W C 2.686 179.168 176.519 -0.061 0.000 1.215 19 W CA 2.318 59.640 57.345 -0.038 0.000 1.278 19 W CB -0.538 28.900 29.460 -0.037 0.000 1.154 19 W HN 0.088 nan 8.180 nan 0.000 0.486 20 S N 0.506 116.288 115.700 0.137 0.000 2.368 20 S HA -0.182 4.288 4.470 -0.000 0.000 0.225 20 S C 2.065 176.543 174.600 -0.203 0.000 1.030 20 S CA 2.051 60.169 58.200 -0.137 0.000 0.999 20 S CB -0.992 62.306 63.200 0.163 0.000 0.844 20 S HN 0.398 nan 8.310 nan 0.000 0.459 21 A N 1.666 124.435 122.820 -0.086 0.000 1.892 21 A HA -0.046 4.273 4.320 -0.000 0.000 0.218 21 A C 2.207 179.700 177.584 -0.152 0.000 1.188 21 A CA 1.825 53.810 52.037 -0.087 0.000 0.631 21 A CB -0.964 18.016 19.000 -0.033 0.000 0.822 21 A HN 0.654 nan 8.150 nan 0.000 0.447 22 I N -0.941 119.508 120.570 -0.202 0.000 2.226 22 I HA -0.210 3.960 4.170 -0.000 0.000 0.245 22 I C 2.378 178.298 176.117 -0.329 0.000 1.100 22 I CA 1.065 62.222 61.300 -0.238 0.000 1.374 22 I CB -0.257 37.610 38.000 -0.223 0.000 1.057 22 I HN 0.399 nan 8.210 nan 0.000 0.413 23 L N 0.697 121.615 121.223 -0.508 0.000 2.046 23 L HA -0.243 4.097 4.340 -0.000 0.000 0.208 23 L C 2.463 179.150 176.870 -0.305 0.000 1.077 23 L CA 1.903 56.427 54.840 -0.526 0.000 0.747 23 L CB -0.902 40.645 42.059 -0.853 0.000 0.896 23 L HN 0.307 nan 8.230 nan 0.000 0.432 24 Q N -0.633 119.022 119.800 -0.242 0.000 2.123 24 Q HA -0.259 4.080 4.340 -0.000 0.000 0.199 24 Q C 2.223 178.174 176.000 -0.081 0.000 0.966 24 Q CA 1.686 57.414 55.803 -0.126 0.000 0.845 24 Q CB -0.052 28.631 28.738 -0.091 0.000 0.907 24 Q HN 0.497 nan 8.270 nan 0.000 0.439 25 K N 0.206 120.545 120.400 -0.102 0.000 2.097 25 K HA -0.084 4.236 4.320 -0.000 0.000 0.205 25 K C 1.886 178.443 176.600 -0.071 0.000 1.050 25 K CA 1.573 57.817 56.287 -0.071 0.000 0.938 25 K CB -0.065 32.389 32.500 -0.077 0.000 0.718 25 K HN 0.244 nan 8.250 nan 0.000 0.442 26 M N -0.061 119.465 119.600 -0.123 0.000 2.132 26 M HA -0.052 4.428 4.480 -0.000 0.000 0.263 26 M C 2.330 178.612 176.300 -0.030 0.000 1.065 26 M CA 1.617 56.840 55.300 -0.128 0.000 1.122 26 M CB -0.365 32.082 32.600 -0.255 0.000 1.365 26 M HN 0.313 nan 8.290 nan 0.000 0.411 27 A N -0.194 122.614 122.820 -0.019 0.000 1.933 27 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 27 A C 2.291 180.004 177.584 0.215 0.000 1.175 27 A CA 2.075 54.171 52.037 0.097 0.000 0.628 27 A CB -0.682 18.324 19.000 0.009 0.000 0.814 27 A HN 0.436 nan 8.150 nan 0.000 0.444 28 S N 0.187 115.952 115.700 0.109 0.000 2.335 28 S HA -0.137 4.333 4.470 -0.000 0.000 0.216 28 S C 1.644 176.297 174.600 0.089 0.000 1.032 28 S CA 1.281 59.541 58.200 0.099 0.000 1.000 28 S CB -0.498 62.730 63.200 0.046 0.000 0.928 28 S HN 0.600 nan 8.310 nan 0.000 0.434 29 D N 1.161 121.594 120.400 0.054 0.000 2.203 29 D HA -0.099 4.541 4.640 -0.000 0.000 0.199 29 D C 1.641 177.994 176.300 0.089 0.000 0.997 29 D CA 0.605 54.633 54.000 0.047 0.000 0.863 29 D CB -0.331 40.478 40.800 0.015 0.000 0.928 29 D HN 0.135 nan 8.370 nan 0.000 0.458 30 L N -0.808 120.505 121.223 0.149 0.000 2.291 30 L HA 0.095 4.435 4.340 -0.000 0.000 0.214 30 L C 1.854 178.880 176.870 0.260 0.000 1.120 30 L CA 1.660 56.632 54.840 0.220 0.000 0.799 30 L CB -0.334 41.936 42.059 0.352 0.000 0.925 30 L HN 0.278 nan 8.230 nan 0.000 0.446 31 G N -3.195 105.715 108.800 0.182 0.000 2.205 31 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.180 31 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.180 31 G C 0.288 175.052 174.900 -0.227 0.000 1.004 31 G CA -0.276 44.815 45.100 -0.015 0.000 0.670 31 G HN 0.131 nan 8.290 nan 0.000 0.496 32 F N 1.910 121.931 119.950 0.118 0.000 2.410 32 F HA 0.488 5.015 4.527 -0.000 0.000 0.334 32 F C 1.795 177.609 175.800 0.023 0.000 1.134 32 F CA 0.625 58.664 58.000 0.066 0.000 1.227 32 F CB 1.647 40.718 39.000 0.118 0.000 1.194 32 F HN 0.091 nan 8.300 nan 0.000 0.571 33 S N -0.404 115.419 115.700 0.204 0.000 2.545 33 S HA 0.230 4.700 4.470 -0.000 0.000 0.232 33 S C 0.220 174.922 174.600 0.169 0.000 1.070 33 S CA -0.189 58.090 58.200 0.131 0.000 0.923 33 S CB 0.227 63.463 63.200 0.060 0.000 0.806 33 S HN 0.323 nan 8.310 nan 0.000 0.506 34 K N 1.347 121.887 120.400 0.232 0.000 2.270 34 K HA 0.618 4.938 4.320 -0.000 0.000 0.255 34 K C -1.254 175.571 176.600 0.376 0.000 0.936 34 K CA -0.462 56.007 56.287 0.303 0.000 0.809 34 K CB 2.497 35.161 32.500 0.274 0.000 1.131 34 K HN 0.411 nan 8.250 nan 0.000 0.427 35 I N 2.663 123.426 120.570 0.323 0.000 2.619 35 I HA 0.452 4.622 4.170 -0.000 0.000 0.292 35 I C -1.864 174.202 176.117 -0.085 0.000 1.100 35 I CA -1.064 60.318 61.300 0.136 0.000 1.043 35 I CB 1.743 39.763 38.000 0.032 0.000 1.239 35 I HN 0.596 nan 8.210 nan 0.000 0.420 36 L N 7.764 128.818 121.223 -0.283 0.000 2.410 36 L HA 0.603 4.943 4.340 -0.000 0.000 0.270 36 L C -2.035 174.759 176.870 -0.126 0.000 0.983 36 L CA -0.551 54.018 54.840 -0.452 0.000 0.822 36 L CB 1.886 43.295 42.059 -1.083 0.000 1.285 36 L HN 0.701 nan 8.230 nan 0.000 0.409 37 F N 4.227 124.058 119.950 -0.199 0.000 2.477 37 F HA 0.809 5.336 4.527 -0.000 0.000 0.335 37 F C -0.138 175.594 175.800 -0.112 0.000 1.130 37 F CA -0.386 57.564 58.000 -0.082 0.000 0.948 37 F CB 1.745 40.765 39.000 0.032 0.000 1.154 37 F HN 0.453 nan 8.300 nan 0.000 0.439 38 G N 6.709 115.296 108.800 -0.354 0.000 2.666 38 G HA2 0.601 4.561 3.960 -0.000 0.000 0.303 38 G HA3 0.601 4.561 3.960 -0.000 0.000 0.303 38 G C -2.595 172.136 174.900 -0.281 0.000 1.412 38 G CA -0.620 44.361 45.100 -0.199 0.000 0.979 38 G HN 0.666 nan 8.290 nan 0.000 0.507 39 L N 1.910 123.122 121.223 -0.019 0.000 2.408 39 L HA 0.758 5.098 4.340 -0.000 0.000 0.268 39 L C -1.066 175.836 176.870 0.054 0.000 0.986 39 L CA -0.733 54.117 54.840 0.017 0.000 0.820 39 L CB 2.063 44.266 42.059 0.240 0.000 1.303 39 L HN 0.457 nan 8.230 nan 0.000 0.411 40 L N 6.233 127.435 121.223 -0.035 0.000 2.365 40 L HA 0.658 4.998 4.340 -0.000 0.000 0.273 40 L C -2.082 174.752 176.870 -0.060 0.000 1.000 40 L CA -1.758 53.041 54.840 -0.068 0.000 0.819 40 L CB 2.100 44.055 42.059 -0.173 0.000 1.284 40 L HN 0.490 nan 8.230 nan 0.000 0.418 41 P HA -0.056 nan 4.420 nan 0.000 0.270 41 P C -0.826 176.442 177.300 -0.053 0.000 1.227 41 P CA -0.352 62.718 63.100 -0.050 0.000 0.788 41 P CB 0.607 32.277 31.700 -0.050 0.000 0.926 42 K N 1.366 121.743 120.400 -0.039 0.000 2.484 42 K HA -0.112 4.207 4.320 -0.000 0.000 0.280 42 K C 0.190 176.768 176.600 -0.036 0.000 1.013 42 K CA 0.530 56.800 56.287 -0.029 0.000 1.029 42 K CB -0.302 32.186 32.500 -0.019 0.000 0.902 42 K HN 0.410 nan 8.250 nan 0.000 0.481 43 D N 0.631 121.011 120.400 -0.033 0.000 2.978 43 D HA -0.179 4.461 4.640 -0.000 0.000 0.205 43 D C -0.385 175.880 176.300 -0.058 0.000 1.093 43 D CA 1.247 55.226 54.000 -0.035 0.000 1.006 43 D CB -0.963 39.822 40.800 -0.025 0.000 1.116 43 D HN 0.478 nan 8.370 nan 0.000 0.419 44 S N -0.028 115.621 115.700 -0.085 0.000 2.505 44 S HA 0.194 4.664 4.470 -0.000 0.000 0.276 44 S C 0.579 175.055 174.600 -0.207 0.000 1.274 44 S CA -0.000 58.126 58.200 -0.123 0.000 1.053 44 S CB 1.247 64.373 63.200 -0.124 0.000 0.919 44 S HN 0.192 nan 8.310 nan 0.000 0.490 45 Q N 3.117 122.800 119.800 -0.194 0.000 2.206 45 Q HA 0.135 4.475 4.340 -0.000 0.000 0.265 45 Q C -0.813 174.988 176.000 -0.332 0.000 0.866 45 Q CA -0.112 55.512 55.803 -0.298 0.000 1.073 45 Q CB 0.273 28.982 28.738 -0.049 0.000 1.165 45 Q HN 0.662 nan 8.270 nan 0.000 0.465 46 D N -0.073 120.132 120.400 -0.326 0.000 2.781 46 D HA 0.031 4.670 4.640 -0.000 0.000 0.254 46 D C 0.211 176.433 176.300 -0.129 0.000 1.213 46 D CA -0.392 53.522 54.000 -0.143 0.000 0.994 46 D CB -0.105 40.644 40.800 -0.086 0.000 1.019 46 D HN 0.279 nan 8.370 nan 0.000 0.514 47 Y N 0.533 120.842 120.300 0.015 0.000 2.465 47 Y HA -0.123 4.427 4.550 -0.000 0.000 0.289 47 Y C 2.052 177.965 175.900 0.023 0.000 1.150 47 Y CA 0.909 59.024 58.100 0.025 0.000 1.293 47 Y CB 0.227 38.720 38.460 0.055 0.000 0.977 47 Y HN 0.286 nan 8.280 nan 0.000 0.556 48 E N -0.829 119.452 120.200 0.135 0.000 2.474 48 E HA 0.002 4.352 4.350 -0.000 0.000 0.194 48 E C 0.582 177.208 176.600 0.044 0.000 1.041 48 E CA 0.232 56.681 56.400 0.081 0.000 0.874 48 E CB 0.032 29.770 29.700 0.063 0.000 0.914 48 E HN 0.533 nan 8.360 nan 0.000 0.498 49 N N 0.738 119.454 118.700 0.026 0.000 2.205 49 N HA 0.110 4.850 4.740 -0.000 0.000 0.201 49 N C 0.181 175.708 175.510 0.028 0.000 1.128 49 N CA 0.012 53.074 53.050 0.019 0.000 0.867 49 N CB 0.651 39.138 38.487 0.001 0.000 0.996 49 N HN 0.012 nan 8.380 nan 0.000 0.503 50 A N 0.865 123.699 122.820 0.022 0.000 2.483 50 A HA 0.157 4.477 4.320 -0.000 0.000 0.238 50 A C -0.193 177.458 177.584 0.113 0.000 1.070 50 A CA -0.265 51.798 52.037 0.044 0.000 0.770 50 A CB -0.253 18.759 19.000 0.020 0.000 1.008 50 A HN 0.283 nan 8.150 nan 0.000 0.497 51 F N 2.792 122.751 119.950 0.015 0.000 2.471 51 F HA 0.562 5.089 4.527 -0.000 0.000 0.365 51 F C -0.459 175.412 175.800 0.118 0.000 1.095 51 F CA -0.555 57.478 58.000 0.054 0.000 1.174 51 F CB 0.039 39.068 39.000 0.048 0.000 1.105 51 F HN 0.338 nan 8.300 nan 0.000 0.535 52 I N 8.012 128.325 120.570 -0.429 0.000 2.447 52 I HA 0.462 4.631 4.170 -0.000 0.000 0.287 52 I C -0.730 175.152 176.117 -0.392 0.000 1.023 52 I CA -0.917 60.181 61.300 -0.337 0.000 1.083 52 I CB 1.784 39.684 38.000 -0.167 0.000 1.245 52 I HN 0.578 nan 8.210 nan 0.000 0.434 53 V N 2.758 122.489 119.914 -0.305 0.000 3.158 53 V HA 1.124 5.244 4.120 -0.000 0.000 0.311 53 V C 0.063 176.098 176.094 -0.098 0.000 1.181 53 V CA 0.211 62.406 62.300 -0.174 0.000 1.054 53 V CB 1.465 33.211 31.823 -0.129 0.000 1.085 53 V HN 1.030 nan 8.190 nan 0.000 0.446 54 G N 1.605 110.365 108.800 -0.067 0.000 2.217 54 G HA2 0.102 4.062 3.960 -0.000 0.000 0.173 54 G HA3 0.102 4.062 3.960 -0.000 0.000 0.173 54 G C -0.396 174.510 174.900 0.009 0.000 1.324 54 G CA 0.364 45.434 45.100 -0.051 0.000 1.225 54 G HN 2.143 nan 8.290 nan 0.000 0.494 55 N N -1.003 117.741 118.700 0.074 0.000 2.381 55 N HA 0.198 4.937 4.740 -0.000 0.000 0.257 55 N C -0.692 174.992 175.510 0.290 0.000 1.409 55 N CA -0.421 52.716 53.050 0.145 0.000 0.836 55 N CB -0.005 38.550 38.487 0.113 0.000 1.384 55 N HN 0.386 nan 8.380 nan 0.000 0.490 56 Y N 2.121 122.484 120.300 0.105 0.000 2.610 56 Y HA 0.259 4.809 4.550 -0.000 0.000 0.332 56 Y C -1.661 174.330 175.900 0.151 0.000 1.201 56 Y CA -1.701 56.496 58.100 0.161 0.000 1.465 56 Y CB -0.141 38.461 38.460 0.238 0.000 1.283 56 Y HN 0.058 nan 8.280 nan 0.000 0.563 57 P HA 0.010 nan 4.420 nan 0.000 0.264 57 P C 0.056 177.493 177.300 0.228 0.000 1.183 57 P CA 0.415 63.630 63.100 0.191 0.000 0.763 57 P CB 0.734 32.514 31.700 0.134 0.000 0.807 58 A N 4.016 126.929 122.820 0.155 0.000 1.972 58 A HA -0.103 4.216 4.320 -0.000 0.000 0.219 58 A C 2.103 179.763 177.584 0.127 0.000 1.169 58 A CA 1.846 53.960 52.037 0.127 0.000 0.635 58 A CB -1.319 17.731 19.000 0.083 0.000 0.810 58 A HN 0.550 nan 8.150 nan 0.000 0.446 59 A N -1.076 121.826 122.820 0.137 0.000 1.933 59 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 59 A C 2.085 179.803 177.584 0.224 0.000 1.175 59 A CA 1.260 53.380 52.037 0.138 0.000 0.628 59 A CB -0.852 18.211 19.000 0.106 0.000 0.814 59 A HN 0.880 nan 8.150 nan 0.000 0.444 60 W N 0.813 122.169 121.300 0.092 0.000 2.381 60 W HA -0.166 4.493 4.660 -0.000 0.000 0.301 60 W C 2.206 178.859 176.519 0.223 0.000 1.205 60 W CA 1.506 58.939 57.345 0.148 0.000 1.285 60 W CB -0.235 29.266 29.460 0.069 0.000 1.133 60 W HN 0.308 nan 8.180 nan 0.000 0.521 61 R N 0.332 120.865 120.500 0.055 0.000 2.083 61 R HA -0.255 4.085 4.340 -0.000 0.000 0.237 61 R C 2.146 178.406 176.300 -0.067 0.000 1.137 61 R CA 2.241 58.305 56.100 -0.060 0.000 0.951 61 R CB -0.727 29.599 30.300 0.043 0.000 0.851 61 R HN 0.170 nan 8.270 nan 0.000 0.434 62 E N 0.367 120.568 120.200 0.003 0.000 2.033 62 E HA -0.282 4.067 4.350 -0.000 0.000 0.199 62 E C 1.844 178.435 176.600 -0.014 0.000 1.011 62 E CA 2.072 58.478 56.400 0.008 0.000 0.815 62 E CB -0.499 29.225 29.700 0.040 0.000 0.755 62 E HN 0.384 nan 8.360 nan 0.000 0.451 63 H N -0.783 118.217 119.070 -0.118 0.000 2.265 63 H HA -0.246 4.310 4.556 -0.000 0.000 0.293 63 H C 2.017 177.149 175.328 -0.328 0.000 1.089 63 H CA 2.469 58.405 56.048 -0.187 0.000 1.244 63 H CB -1.153 28.547 29.762 -0.103 0.000 1.355 63 H HN 0.428 nan 8.280 nan 0.000 0.485 64 Y N 1.152 121.030 120.300 -0.703 0.000 2.069 64 Y HA -0.334 4.216 4.550 -0.000 0.000 0.278 64 Y C 2.397 178.032 175.900 -0.441 0.000 1.175 64 Y CA 2.061 59.756 58.100 -0.676 0.000 1.134 64 Y CB -0.306 37.784 38.460 -0.617 0.000 0.965 64 Y HN 0.353 nan 8.280 nan 0.000 0.498 65 D N -0.174 120.229 120.400 0.004 0.000 2.103 65 D HA -0.212 4.427 4.640 -0.000 0.000 0.190 65 D C 2.282 178.501 176.300 -0.135 0.000 0.997 65 D CA 1.798 55.796 54.000 -0.003 0.000 0.833 65 D CB -0.403 40.396 40.800 -0.001 0.000 0.961 65 D HN 0.360 nan 8.370 nan 0.000 0.447 66 R N 0.185 120.581 120.500 -0.172 0.000 2.148 66 R HA 0.031 4.370 4.340 -0.000 0.000 0.227 66 R C 2.063 178.189 176.300 -0.290 0.000 1.103 66 R CA 1.027 57.023 56.100 -0.174 0.000 0.983 66 R CB -0.049 30.192 30.300 -0.100 0.000 0.874 66 R HN 0.083 nan 8.270 nan 0.000 0.451 67 A N -0.151 122.336 122.820 -0.555 0.000 2.169 67 A HA 0.185 4.505 4.320 -0.000 0.000 0.212 67 A C 1.185 178.359 177.584 -0.684 0.000 1.153 67 A CA 0.686 52.256 52.037 -0.778 0.000 0.756 67 A CB -0.080 17.991 19.000 -1.549 0.000 0.813 67 A HN 0.390 nan 8.150 nan 0.000 0.471 68 G N -1.569 106.910 108.800 -0.535 0.000 2.298 68 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.287 68 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.287 68 G C 0.260 174.950 174.900 -0.350 0.000 1.075 68 G CA 0.431 45.333 45.100 -0.332 0.000 0.960 68 G HN 0.356 nan 8.290 nan 0.000 0.502 69 Y N -0.380 119.493 120.300 -0.712 0.000 2.457 69 Y HA 0.220 4.770 4.550 -0.000 0.000 0.292 69 Y C 2.947 178.365 175.900 -0.803 0.000 1.125 69 Y CA 0.780 58.331 58.100 -0.916 0.000 1.254 69 Y CB -0.721 36.956 38.460 -1.305 0.000 1.012 69 Y HN 0.562 nan 8.280 nan 0.000 0.555 70 A N 0.410 122.970 122.820 -0.433 0.000 1.985 70 A HA -0.279 4.041 4.320 -0.000 0.000 0.223 70 A C 2.344 179.683 177.584 -0.409 0.000 1.189 70 A CA 1.928 53.753 52.037 -0.354 0.000 0.658 70 A CB -0.397 18.334 19.000 -0.449 0.000 0.820 70 A HN 0.216 nan 8.150 nan 0.000 0.464 71 R N -1.160 119.175 120.500 -0.275 0.000 2.240 71 R HA 0.108 4.448 4.340 -0.000 0.000 0.203 71 R C 1.770 177.963 176.300 -0.180 0.000 1.011 71 R CA 1.052 57.041 56.100 -0.187 0.000 1.007 71 R CB -0.444 29.791 30.300 -0.108 0.000 0.911 71 R HN 0.495 nan 8.270 nan 0.000 0.468 72 V N 0.165 119.937 119.914 -0.237 0.000 2.788 72 V HA -0.015 4.104 4.120 -0.000 0.000 0.241 72 V C 0.660 176.476 176.094 -0.463 0.000 1.083 72 V CA -0.022 62.112 62.300 -0.276 0.000 1.103 72 V CB -0.140 31.550 31.823 -0.222 0.000 0.800 72 V HN 0.123 nan 8.190 nan 0.000 0.476 73 D N 2.280 122.275 120.400 -0.674 0.000 2.662 73 D HA -0.044 4.596 4.640 -0.000 0.000 0.237 73 D C -1.567 174.512 176.300 -0.369 0.000 1.154 73 D CA -0.926 52.628 54.000 -0.744 0.000 0.861 73 D CB 1.625 42.157 40.800 -0.448 0.000 1.146 73 D HN 0.209 nan 8.370 nan 0.000 0.518 74 P HA -0.055 nan 4.420 nan 0.000 0.236 74 P C 1.115 178.362 177.300 -0.088 0.000 1.177 74 P CA 0.661 63.661 63.100 -0.165 0.000 0.773 74 P CB 0.024 31.613 31.700 -0.185 0.000 0.878 75 T N -3.611 110.893 114.554 -0.083 0.000 3.023 75 T HA 0.008 4.358 4.350 -0.000 0.000 0.266 75 T C 1.750 176.476 174.700 0.042 0.000 1.093 75 T CA 0.558 62.668 62.100 0.017 0.000 1.129 75 T CB -1.174 67.728 68.868 0.057 0.000 0.899 75 T HN -0.143 nan 8.240 nan 0.000 0.491 76 V N 1.603 121.495 119.914 -0.035 0.000 2.239 76 V HA -0.116 4.004 4.120 -0.000 0.000 0.242 76 V C 2.986 179.079 176.094 -0.001 0.000 1.038 76 V CA 1.818 64.089 62.300 -0.048 0.000 1.002 76 V CB -1.273 30.425 31.823 -0.208 0.000 0.641 76 V HN 0.589 nan 8.190 nan 0.000 0.449 77 S N -0.724 114.958 115.700 -0.029 0.000 2.393 77 S HA -0.386 4.084 4.470 -0.000 0.000 0.234 77 S C 2.171 176.800 174.600 0.049 0.000 1.064 77 S CA 2.513 60.716 58.200 0.005 0.000 1.088 77 S CB -0.671 62.519 63.200 -0.017 0.000 0.939 77 S HN 0.784 nan 8.310 nan 0.000 0.448 78 H N -0.032 119.029 119.070 -0.015 0.000 2.353 78 H HA -0.086 4.470 4.556 -0.000 0.000 0.300 78 H C 2.275 177.627 175.328 0.040 0.000 1.090 78 H CA 1.897 57.949 56.048 0.006 0.000 1.327 78 H CB -0.747 29.012 29.762 -0.005 0.000 1.383 78 H HN 0.560 nan 8.280 nan 0.000 0.508 79 C N 0.584 119.910 119.300 0.043 0.000 2.419 79 C HA -0.065 4.394 4.460 -0.000 0.000 0.283 79 C C 2.768 177.815 174.990 0.095 0.000 1.373 79 C CA 1.285 60.324 59.018 0.035 0.000 1.781 79 C CB -1.178 26.583 27.740 0.036 0.000 1.886 79 C HN 0.604 nan 8.230 nan 0.000 0.520 80 T N 0.109 114.701 114.554 0.063 0.000 3.055 80 T HA -0.104 4.245 4.350 -0.000 0.000 0.265 80 T C 1.671 176.384 174.700 0.022 0.000 1.111 80 T CA 1.308 63.461 62.100 0.088 0.000 1.118 80 T CB -0.110 68.797 68.868 0.066 0.000 0.909 80 T HN 0.604 nan 8.240 nan 0.000 0.501 81 Q N -0.224 119.536 119.800 -0.067 0.000 2.280 81 Q HA 0.351 4.691 4.340 -0.000 0.000 0.228 81 Q C 0.377 176.275 176.000 -0.170 0.000 0.857 81 Q CA -0.039 55.700 55.803 -0.108 0.000 0.939 81 Q CB 1.072 29.753 28.738 -0.095 0.000 1.114 81 Q HN 0.180 nan 8.270 nan 0.000 0.514 82 S N -1.053 114.506 115.700 -0.235 0.000 2.564 82 S HA 0.365 4.835 4.470 -0.000 0.000 0.274 82 S C 0.248 174.796 174.600 -0.086 0.000 1.124 82 S CA -0.654 57.406 58.200 -0.233 0.000 0.869 82 S CB 1.604 64.530 63.200 -0.457 0.000 1.105 82 S HN 0.067 nan 8.310 nan 0.000 0.472 83 V N 2.375 122.271 119.914 -0.031 0.000 3.649 83 V HA 0.480 4.599 4.120 -0.000 0.000 0.275 83 V C 0.349 176.513 176.094 0.116 0.000 1.281 83 V CA 0.287 62.644 62.300 0.094 0.000 1.143 83 V CB -0.971 30.911 31.823 0.098 0.000 0.892 83 V HN 0.596 nan 8.190 nan 0.000 0.441 84 L N 1.803 123.104 121.223 0.130 0.000 2.421 84 L HA 0.482 4.822 4.340 -0.000 0.000 0.263 84 L C -2.027 174.890 176.870 0.078 0.000 1.122 84 L CA -2.012 52.926 54.840 0.163 0.000 0.804 84 L CB 0.710 42.923 42.059 0.257 0.000 1.150 84 L HN 0.029 nan 8.230 nan 0.000 0.457 85 P HA 0.151 nan 4.420 nan 0.000 0.274 85 P C -0.952 176.133 177.300 -0.358 0.000 1.231 85 P CA -0.075 62.806 63.100 -0.365 0.000 0.790 85 P CB 1.542 32.830 31.700 -0.688 0.000 0.951 86 I N 2.256 122.546 120.570 -0.465 0.000 2.418 86 I HA 0.336 4.505 4.170 -0.000 0.000 0.287 86 I C -0.825 175.080 176.117 -0.354 0.000 1.008 86 I CA -1.257 59.766 61.300 -0.462 0.000 1.104 86 I CB 0.565 38.154 38.000 -0.685 0.000 1.264 86 I HN 0.077 nan 8.210 nan 0.000 0.438 87 F N 6.443 126.384 119.950 -0.015 0.000 2.412 87 F HA 0.206 4.733 4.527 -0.000 0.000 0.348 87 F C -0.105 175.814 175.800 0.198 0.000 1.102 87 F CA -0.243 57.779 58.000 0.036 0.000 1.196 87 F CB 0.504 39.517 39.000 0.022 0.000 1.144 87 F HN 0.423 nan 8.300 nan 0.000 0.541 88 W N 3.980 125.416 121.300 0.227 0.000 1.539 88 W HA 0.170 4.830 4.660 -0.000 0.000 0.502 88 W C 0.026 176.695 176.519 0.250 0.000 0.689 88 W CA -0.715 56.758 57.345 0.212 0.000 2.088 88 W CB -1.380 28.272 29.460 0.320 0.000 1.686 88 W HN 0.355 nan 8.180 nan 0.000 0.211 89 E N 1.417 121.800 120.200 0.305 0.000 2.214 89 E HA 0.183 4.532 4.350 -0.000 0.000 0.274 89 E C -1.368 175.327 176.600 0.159 0.000 0.977 89 E CA -2.033 54.504 56.400 0.227 0.000 0.827 89 E CB 1.050 30.834 29.700 0.139 0.000 1.130 89 E HN -0.127 nan 8.360 nan 0.000 0.394 90 P HA -0.287 nan 4.420 nan 0.000 0.225 90 P C 1.195 178.548 177.300 0.088 0.000 1.154 90 P CA 2.300 65.445 63.100 0.076 0.000 0.933 90 P CB 0.066 31.784 31.700 0.031 0.000 0.790 91 S N -1.507 114.206 115.700 0.021 0.000 2.593 91 S HA 0.003 4.472 4.470 -0.000 0.000 0.217 91 S C 1.705 176.249 174.600 -0.092 0.000 0.966 91 S CA 0.094 58.291 58.200 -0.005 0.000 0.914 91 S CB -1.415 61.791 63.200 0.010 0.000 0.776 91 S HN 0.355 nan 8.310 nan 0.000 0.523 92 I N -1.680 118.743 120.570 -0.245 0.000 2.928 92 I HA 0.166 4.336 4.170 -0.000 0.000 0.266 92 I C -0.373 175.470 176.117 -0.455 0.000 1.234 92 I CA 0.117 61.188 61.300 -0.381 0.000 1.483 92 I CB -0.322 37.397 38.000 -0.468 0.000 1.097 92 I HN 0.124 nan 8.210 nan 0.000 0.455 93 Y N 2.521 122.767 120.300 -0.091 0.000 2.751 93 Y HA 0.394 4.944 4.550 -0.000 0.000 0.333 93 Y C 1.304 177.007 175.900 -0.328 0.000 1.122 93 Y CA -0.624 57.373 58.100 -0.173 0.000 1.367 93 Y CB 0.262 38.635 38.460 -0.146 0.000 1.242 93 Y HN 0.148 nan 8.280 nan 0.000 0.505 94 Q N 0.951 120.663 119.800 -0.146 0.000 1.984 94 Q HA -0.043 4.297 4.340 -0.000 0.000 0.196 94 Q C 1.222 177.105 176.000 -0.195 0.000 0.975 94 Q CA 1.305 57.030 55.803 -0.131 0.000 0.827 94 Q CB -0.102 28.602 28.738 -0.056 0.000 0.894 94 Q HN 0.709 nan 8.270 nan 0.000 0.438 95 T N -1.498 112.973 114.554 -0.139 0.000 2.726 95 T HA 0.138 4.488 4.350 -0.000 0.000 0.294 95 T C 0.932 175.633 174.700 0.001 0.000 1.013 95 T CA -0.469 61.609 62.100 -0.038 0.000 0.996 95 T CB 1.087 69.950 68.868 -0.009 0.000 1.016 95 T HN -0.008 nan 8.240 nan 0.000 0.529 96 R N 0.437 121.035 120.500 0.163 0.000 2.080 96 R HA 0.009 4.349 4.340 -0.000 0.000 0.236 96 R C 2.504 178.907 176.300 0.173 0.000 1.137 96 R CA 1.869 58.117 56.100 0.246 0.000 0.943 96 R CB -0.670 29.721 30.300 0.151 0.000 0.846 96 R HN 0.735 nan 8.270 nan 0.000 0.431 97 K N 0.156 120.615 120.400 0.099 0.000 2.152 97 K HA -0.139 4.181 4.320 -0.000 0.000 0.206 97 K C 1.928 178.572 176.600 0.074 0.000 1.048 97 K CA 1.558 57.899 56.287 0.090 0.000 0.933 97 K CB 0.132 32.666 32.500 0.057 0.000 0.721 97 K HN 0.311 nan 8.250 nan 0.000 0.447 98 Q N -1.325 118.494 119.800 0.031 0.000 2.187 98 Q HA -0.087 4.253 4.340 -0.000 0.000 0.199 98 Q C 1.724 177.804 176.000 0.133 0.000 0.957 98 Q CA 0.723 56.564 55.803 0.064 0.000 0.857 98 Q CB -0.026 28.711 28.738 -0.002 0.000 0.929 98 Q HN 0.455 nan 8.270 nan 0.000 0.453 99 H N 1.416 120.579 119.070 0.156 0.000 2.353 99 H HA -0.084 4.472 4.556 -0.000 0.000 0.300 99 H C 1.751 177.150 175.328 0.118 0.000 1.090 99 H CA 1.391 57.519 56.048 0.133 0.000 1.327 99 H CB 0.214 30.034 29.762 0.097 0.000 1.383 99 H HN 0.405 nan 8.280 nan 0.000 0.508 100 E N -0.075 120.255 120.200 0.215 0.000 2.072 100 E HA -0.138 4.212 4.350 -0.000 0.000 0.191 100 E C 2.048 178.687 176.600 0.064 0.000 0.985 100 E CA 0.613 57.094 56.400 0.135 0.000 0.801 100 E CB -0.258 29.535 29.700 0.157 0.000 0.750 100 E HN 0.272 nan 8.360 nan 0.000 0.452 101 F N 1.479 121.340 119.950 -0.147 0.000 2.069 101 F HA -0.279 4.248 4.527 -0.000 0.000 0.298 101 F C 2.082 177.743 175.800 -0.233 0.000 1.113 101 F CA 1.572 59.345 58.000 -0.378 0.000 1.214 101 F CB -0.422 38.245 39.000 -0.555 0.000 0.978 101 F HN 0.020 nan 8.300 nan 0.000 0.474 102 F N 1.655 121.341 119.950 -0.441 0.000 2.095 102 F HA -0.185 4.341 4.527 -0.000 0.000 0.298 102 F C 2.314 177.768 175.800 -0.577 0.000 1.104 102 F CA 2.150 59.666 58.000 -0.807 0.000 1.232 102 F CB -0.806 37.503 39.000 -1.152 0.000 0.987 102 F HN 0.003 nan 8.300 nan 0.000 0.475 103 E N 0.447 120.281 120.200 -0.611 0.000 2.118 103 E HA -0.246 4.103 4.350 -0.000 0.000 0.195 103 E C 2.134 178.404 176.600 -0.550 0.000 0.992 103 E CA 1.782 57.813 56.400 -0.614 0.000 0.804 103 E CB -0.383 29.197 29.700 -0.200 0.000 0.741 103 E HN 0.646 nan 8.360 nan 0.000 0.458 104 E N 0.231 120.190 120.200 -0.402 0.000 2.112 104 E HA -0.028 4.322 4.350 -0.000 0.000 0.190 104 E C 1.958 178.189 176.600 -0.614 0.000 0.979 104 E CA 0.739 56.985 56.400 -0.256 0.000 0.814 104 E CB 0.015 29.835 29.700 0.201 0.000 0.762 104 E HN 0.206 nan 8.360 nan 0.000 0.460 105 A N 0.461 122.688 122.820 -0.988 0.000 1.898 105 A HA -0.178 4.142 4.320 -0.000 0.000 0.216 105 A C 2.266 179.258 177.584 -0.987 0.000 1.181 105 A CA 1.546 52.766 52.037 -1.362 0.000 0.620 105 A CB -0.530 17.708 19.000 -1.270 0.000 0.819 105 A HN 0.138 nan 8.150 nan 0.000 0.442 106 S N -0.085 115.068 115.700 -0.911 0.000 2.369 106 S HA -0.192 4.278 4.470 -0.000 0.000 0.225 106 S C 2.306 176.581 174.600 -0.542 0.000 1.043 106 S CA 1.612 59.367 58.200 -0.741 0.000 1.074 106 S CB -0.609 62.054 63.200 -0.894 0.000 0.962 106 S HN 0.865 nan 8.310 nan 0.000 0.433 107 A N 0.712 123.237 122.820 -0.492 0.000 2.076 107 A HA 0.154 4.474 4.320 -0.000 0.000 0.220 107 A C 1.953 179.336 177.584 -0.336 0.000 1.160 107 A CA 1.580 53.412 52.037 -0.342 0.000 0.653 107 A CB -0.601 18.242 19.000 -0.262 0.000 0.801 107 A HN 0.536 nan 8.150 nan 0.000 0.455 108 A N -1.900 120.623 122.820 -0.495 0.000 2.307 108 A HA 0.454 4.774 4.320 -0.000 0.000 0.218 108 A C 1.546 178.856 177.584 -0.457 0.000 1.228 108 A CA 0.972 52.728 52.037 -0.468 0.000 0.857 108 A CB -0.819 17.773 19.000 -0.680 0.000 0.897 108 A HN 1.826 nan 8.150 nan 0.000 0.495 109 G N -1.117 107.433 108.800 -0.417 0.000 2.132 109 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.234 109 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.234 109 G C -0.101 174.621 174.900 -0.297 0.000 0.989 109 G CA 0.187 45.107 45.100 -0.300 0.000 0.676 109 G HN 0.490 nan 8.290 nan 0.000 0.522 110 L N 0.673 121.641 121.223 -0.425 0.000 2.356 110 L HA 0.619 4.959 4.340 -0.000 0.000 0.264 110 L C 1.123 177.872 176.870 -0.201 0.000 1.029 110 L CA -0.421 54.253 54.840 -0.277 0.000 0.897 110 L CB 1.523 43.246 42.059 -0.560 0.000 1.256 110 L HN 0.163 nan 8.230 nan 0.000 0.444 111 V N 2.348 122.230 119.914 -0.054 0.000 3.137 111 V HA 0.265 4.384 4.120 -0.000 0.000 0.236 111 V C -0.440 175.688 176.094 0.056 0.000 1.260 111 V CA 0.437 62.659 62.300 -0.131 0.000 1.244 111 V CB 0.546 32.101 31.823 -0.446 0.000 1.016 111 V HN 0.427 nan 8.190 nan 0.000 0.477 112 Y N 1.268 121.779 120.300 0.351 0.000 2.335 112 Y HA 0.901 5.450 4.550 -0.000 0.000 0.338 112 Y C 0.659 176.545 175.900 -0.023 0.000 0.977 112 Y CA -0.378 57.867 58.100 0.242 0.000 1.114 112 Y CB 1.428 39.961 38.460 0.121 0.000 1.182 112 Y HN 0.405 nan 8.280 nan 0.000 0.463 113 G N 1.757 110.392 108.800 -0.275 0.000 2.392 113 G HA2 0.524 4.484 3.960 -0.000 0.000 0.260 113 G HA3 0.524 4.484 3.960 -0.000 0.000 0.260 113 G C -2.249 171.853 174.900 -1.329 0.000 1.226 113 G CA -0.602 43.926 45.100 -0.953 0.000 0.913 113 G HN 0.591 nan 8.290 nan 0.000 0.483 114 L N -2.937 117.497 121.223 -1.315 0.000 2.671 114 L HA 0.944 5.284 4.340 -0.000 0.000 0.259 114 L C -0.507 176.237 176.870 -0.209 0.000 1.021 114 L CA -1.329 53.053 54.840 -0.764 0.000 0.871 114 L CB 0.791 42.499 42.059 -0.585 0.000 1.472 114 L HN 0.634 nan 8.230 nan 0.000 0.410 115 T N 2.028 116.583 114.554 0.002 0.000 2.841 115 T HA 0.769 5.119 4.350 -0.000 0.000 0.283 115 T C -0.416 174.214 174.700 -0.117 0.000 1.000 115 T CA -0.355 61.796 62.100 0.085 0.000 0.977 115 T CB 1.420 70.443 68.868 0.258 0.000 0.979 115 T HN 0.547 nan 8.240 nan 0.000 0.446 116 M N 4.299 123.817 119.600 -0.137 0.000 2.114 116 M HA 0.350 4.830 4.480 -0.000 0.000 0.332 116 M C -2.556 173.672 176.300 -0.121 0.000 1.014 116 M CA -2.545 52.634 55.300 -0.201 0.000 0.956 116 M CB 1.544 33.975 32.600 -0.281 0.000 1.551 116 M HN 0.204 nan 8.290 nan 0.000 0.427 117 P HA 0.309 nan 4.420 nan 0.000 0.270 117 P C -1.016 176.205 177.300 -0.131 0.000 1.223 117 P CA -0.155 62.903 63.100 -0.069 0.000 0.785 117 P CB 0.591 32.330 31.700 0.064 0.000 0.923 118 L N 2.945 123.980 121.223 -0.313 0.000 2.381 118 L HA 0.447 4.787 4.340 -0.000 0.000 0.274 118 L C 0.064 176.625 176.870 -0.515 0.000 0.988 118 L CA -0.476 54.207 54.840 -0.262 0.000 0.824 118 L CB 1.503 43.419 42.059 -0.237 0.000 1.263 118 L HN 0.408 nan 8.230 nan 0.000 0.410 119 H N 2.560 121.630 119.070 -0.001 0.000 2.970 119 H HA 0.312 4.868 4.556 -0.000 0.000 0.315 119 H C 0.048 175.384 175.328 0.014 0.000 0.992 119 H CA -0.482 55.566 56.048 0.001 0.000 1.363 119 H CB 2.104 31.865 29.762 -0.001 0.000 1.532 119 H HN 0.795 nan 8.280 nan 0.000 0.514 120 G N 0.723 109.572 108.800 0.080 0.000 2.599 120 G HA2 0.319 4.278 3.960 -0.000 0.000 0.264 120 G HA3 0.319 4.278 3.960 -0.000 0.000 0.264 120 G C 0.914 175.846 174.900 0.053 0.000 1.200 120 G CA 0.061 45.197 45.100 0.060 0.000 0.896 120 G HN 0.650 nan 8.290 nan 0.000 0.536 121 A N 0.374 123.215 122.820 0.035 0.000 2.067 121 A HA 0.002 4.322 4.320 -0.000 0.000 0.219 121 A C 2.011 179.602 177.584 0.013 0.000 1.158 121 A CA 0.784 52.834 52.037 0.022 0.000 0.661 121 A CB -0.070 18.938 19.000 0.013 0.000 0.801 121 A HN 0.447 nan 8.150 nan 0.000 0.452 122 R N -0.962 119.543 120.500 0.008 0.000 2.515 122 R HA 0.253 4.593 4.340 -0.000 0.000 0.294 122 R C 0.986 177.287 176.300 0.002 0.000 1.021 122 R CA 0.529 56.628 56.100 -0.001 0.000 1.081 122 R CB -0.688 29.604 30.300 -0.013 0.000 1.263 122 R HN 0.736 nan 8.270 nan 0.000 0.557 123 G N 1.519 110.330 108.800 0.017 0.000 2.148 123 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.254 123 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.254 123 G C -0.200 174.710 174.900 0.017 0.000 0.981 123 G CA 0.154 45.269 45.100 0.025 0.000 0.670 123 G HN 0.384 nan 8.290 nan 0.000 0.528 124 E N -0.923 119.280 120.200 0.006 0.000 2.438 124 E HA 0.527 4.877 4.350 -0.000 0.000 0.261 124 E C 0.246 176.820 176.600 -0.043 0.000 1.103 124 E CA 0.128 56.517 56.400 -0.018 0.000 0.959 124 E CB 0.924 30.616 29.700 -0.013 0.000 0.958 124 E HN 0.678 nan 8.360 nan 0.000 0.447 125 L N 0.555 121.723 121.223 -0.092 0.000 2.464 125 L HA 0.788 5.128 4.340 -0.000 0.000 0.266 125 L C -0.365 176.394 176.870 -0.185 0.000 0.965 125 L CA 0.098 54.836 54.840 -0.170 0.000 0.833 125 L CB 1.908 43.913 42.059 -0.090 0.000 1.296 125 L HN 0.542 nan 8.230 nan 0.000 0.405 126 G N 2.561 111.200 108.800 -0.268 0.000 2.489 126 G HA2 0.837 4.797 3.960 -0.000 0.000 0.305 126 G HA3 0.837 4.797 3.960 -0.000 0.000 0.305 126 G C -2.162 172.575 174.900 -0.272 0.000 1.311 126 G CA -0.169 44.777 45.100 -0.257 0.000 0.813 126 G HN 1.159 nan 8.290 nan 0.000 0.480 127 A N -0.861 121.772 122.820 -0.310 0.000 2.517 127 A HA 0.709 5.029 4.320 -0.000 0.000 0.297 127 A C -1.805 175.607 177.584 -0.285 0.000 1.050 127 A CA -0.512 51.394 52.037 -0.218 0.000 0.694 127 A CB 1.906 20.851 19.000 -0.092 0.000 1.277 127 A HN 1.794 nan 8.150 nan 0.000 0.400 128 L N 1.843 122.959 121.223 -0.179 0.000 2.280 128 L HA 0.744 5.084 4.340 -0.000 0.000 0.287 128 L C -0.354 176.492 176.870 -0.041 0.000 1.023 128 L CA 0.259 55.045 54.840 -0.090 0.000 0.819 128 L CB 1.416 43.467 42.059 -0.014 0.000 1.212 128 L HN 0.526 nan 8.230 nan 0.000 0.420 129 S N 5.709 121.424 115.700 0.026 0.000 2.472 129 S HA 0.812 5.282 4.470 -0.000 0.000 0.303 129 S C -0.823 173.873 174.600 0.161 0.000 1.099 129 S CA -0.504 57.821 58.200 0.209 0.000 1.077 129 S CB 1.159 64.619 63.200 0.434 0.000 1.031 129 S HN 0.557 nan 8.310 nan 0.000 0.487 130 L N 2.040 123.292 121.223 0.048 0.000 2.438 130 L HA 0.547 4.887 4.340 -0.000 0.000 0.270 130 L C -0.242 176.588 176.870 -0.067 0.000 0.972 130 L CA -0.458 54.295 54.840 -0.146 0.000 0.831 130 L CB 2.179 43.714 42.059 -0.873 0.000 1.273 130 L HN 0.512 nan 8.230 nan 0.000 0.405 131 S N 1.510 117.352 115.700 0.236 0.000 2.593 131 S HA 0.827 5.297 4.470 -0.000 0.000 0.297 131 S C -0.746 174.053 174.600 0.332 0.000 1.112 131 S CA -0.459 57.864 58.200 0.205 0.000 1.043 131 S CB 1.809 65.215 63.200 0.343 0.000 1.054 131 S HN 0.289 nan 8.310 nan 0.000 0.516 132 V N 3.378 123.408 119.914 0.193 0.000 2.577 132 V HA 0.410 4.530 4.120 -0.000 0.000 0.303 132 V C -0.536 175.590 176.094 0.053 0.000 1.042 132 V CA -0.796 61.528 62.300 0.039 0.000 0.872 132 V CB 1.669 33.491 31.823 -0.003 0.000 0.998 132 V HN 0.878 nan 8.190 nan 0.000 0.423 133 E N 3.057 123.228 120.200 -0.049 0.000 2.129 133 E HA 0.638 4.988 4.350 -0.000 0.000 0.283 133 E C -0.092 176.476 176.600 -0.053 0.000 1.080 133 E CA 0.031 56.421 56.400 -0.015 0.000 0.867 133 E CB 1.236 30.910 29.700 -0.043 0.000 1.056 133 E HN 0.902 nan 8.360 nan 0.000 0.404 134 A N 3.272 126.136 122.820 0.074 0.000 2.539 134 A HA 0.275 4.595 4.320 -0.000 0.000 0.296 134 A C 0.351 177.985 177.584 0.084 0.000 1.073 134 A CA -0.658 51.379 52.037 0.001 0.000 0.700 134 A CB 1.294 20.222 19.000 -0.119 0.000 1.296 134 A HN 0.674 nan 8.150 nan 0.000 0.405 135 E N 0.550 120.758 120.200 0.012 0.000 2.347 135 E HA -0.065 4.285 4.350 -0.000 0.000 0.196 135 E C 0.199 176.840 176.600 0.070 0.000 1.008 135 E CA 1.097 57.522 56.400 0.040 0.000 0.852 135 E CB -0.027 29.674 29.700 0.002 0.000 0.783 135 E HN 0.714 nan 8.360 nan 0.000 0.505 136 N N -1.886 116.797 118.700 -0.029 0.000 3.348 136 N HA 0.054 4.794 4.740 -0.000 0.000 0.233 136 N C 0.006 175.220 175.510 -0.493 0.000 1.440 136 N CA -0.629 52.363 53.050 -0.096 0.000 0.887 136 N CB 1.029 39.502 38.487 -0.024 0.000 1.410 136 N HN -0.209 nan 8.380 nan 0.000 0.502 137 R N 0.219 120.448 120.500 -0.451 0.000 2.092 137 R HA 0.013 4.353 4.340 -0.000 0.000 0.231 137 R C 2.040 178.166 176.300 -0.289 0.000 1.119 137 R CA 2.055 57.839 56.100 -0.527 0.000 0.970 137 R CB -0.467 29.781 30.300 -0.086 0.000 0.864 137 R HN 0.663 nan 8.270 nan 0.000 0.440 138 A N 0.933 123.652 122.820 -0.169 0.000 1.902 138 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 138 A C 1.858 179.376 177.584 -0.109 0.000 1.181 138 A CA 1.676 53.648 52.037 -0.109 0.000 0.623 138 A CB -0.409 18.550 19.000 -0.068 0.000 0.818 138 A HN 0.512 nan 8.150 nan 0.000 0.443 139 E N -0.261 119.862 120.200 -0.128 0.000 2.152 139 E HA -0.026 4.323 4.350 -0.000 0.000 0.192 139 E C 2.263 178.806 176.600 -0.094 0.000 0.983 139 E CA 0.742 57.084 56.400 -0.096 0.000 0.818 139 E CB -0.253 29.391 29.700 -0.093 0.000 0.758 139 E HN 0.623 nan 8.360 nan 0.000 0.467 140 A N 1.907 124.598 122.820 -0.215 0.000 1.873 140 A HA -0.205 4.115 4.320 -0.000 0.000 0.215 140 A C 1.861 179.434 177.584 -0.018 0.000 1.186 140 A CA 1.427 53.367 52.037 -0.163 0.000 0.616 140 A CB -0.431 18.297 19.000 -0.453 0.000 0.823 140 A HN 0.113 nan 8.150 nan 0.000 0.442 141 N N -0.131 118.518 118.700 -0.085 0.000 2.025 141 N HA -0.168 4.572 4.740 -0.000 0.000 0.194 141 N C 1.749 177.226 175.510 -0.054 0.000 1.044 141 N CA 1.594 54.596 53.050 -0.080 0.000 0.851 141 N CB -0.492 37.920 38.487 -0.126 0.000 1.036 141 N HN 0.254 nan 8.380 nan 0.000 0.422 142 R N 0.441 120.917 120.500 -0.040 0.000 2.091 142 R HA -0.043 4.297 4.340 -0.000 0.000 0.238 142 R C 2.040 178.330 176.300 -0.016 0.000 1.136 142 R CA 0.691 56.774 56.100 -0.029 0.000 0.959 142 R CB -1.222 29.067 30.300 -0.019 0.000 0.856 142 R HN 0.369 nan 8.270 nan 0.000 0.437 143 F N 0.169 120.064 119.950 -0.092 0.000 2.102 143 F HA -0.162 4.365 4.527 -0.000 0.000 0.298 143 F C 1.964 177.712 175.800 -0.086 0.000 1.105 143 F CA 1.608 59.544 58.000 -0.108 0.000 1.239 143 F CB -0.224 38.680 39.000 -0.161 0.000 0.991 143 F HN -0.062 nan 8.300 nan 0.000 0.474 144 M N 0.029 119.497 119.600 -0.219 0.000 2.132 144 M HA -0.193 4.287 4.480 -0.000 0.000 0.263 144 M C 2.295 178.542 176.300 -0.089 0.000 1.065 144 M CA 1.831 57.037 55.300 -0.157 0.000 1.122 144 M CB -0.690 32.032 32.600 0.203 0.000 1.365 144 M HN 0.267 nan 8.290 nan 0.000 0.411 145 E N 0.411 120.570 120.200 -0.068 0.000 2.097 145 E HA -0.229 4.120 4.350 -0.000 0.000 0.196 145 E C 1.914 178.480 176.600 -0.056 0.000 1.000 145 E CA 1.925 58.304 56.400 -0.035 0.000 0.804 145 E CB 0.036 29.701 29.700 -0.058 0.000 0.740 145 E HN 0.525 nan 8.360 nan 0.000 0.454 146 S N -0.467 115.143 115.700 -0.149 0.000 2.481 146 S HA -0.079 4.391 4.470 -0.000 0.000 0.231 146 S C 1.785 176.293 174.600 -0.153 0.000 0.996 146 S CA 0.940 59.054 58.200 -0.143 0.000 0.942 146 S CB 0.254 63.357 63.200 -0.161 0.000 0.768 146 S HN 0.234 nan 8.310 nan 0.000 0.520 147 V N -2.123 117.660 119.914 -0.218 0.000 3.528 147 V HA 0.433 4.552 4.120 -0.000 0.000 0.294 147 V C 1.737 177.877 176.094 0.077 0.000 1.404 147 V CA -0.017 62.222 62.300 -0.101 0.000 1.065 147 V CB -0.275 31.428 31.823 -0.200 0.000 0.904 147 V HN 0.318 nan 8.190 nan 0.000 0.435 148 L N 1.866 123.154 121.223 0.109 0.000 2.042 148 L HA 0.100 4.440 4.340 -0.000 0.000 0.210 148 L C -0.104 176.955 176.870 0.315 0.000 1.076 148 L CA 2.498 57.483 54.840 0.241 0.000 0.749 148 L CB -1.538 40.700 42.059 0.298 0.000 0.893 148 L HN 0.266 nan 8.230 nan 0.000 0.432 149 P HA -0.101 nan 4.420 nan 0.000 0.216 149 P C 1.560 179.003 177.300 0.238 0.000 1.150 149 P CA 1.760 64.986 63.100 0.211 0.000 0.837 149 P CB -0.139 31.619 31.700 0.098 0.000 0.786 150 T N -0.061 114.623 114.554 0.216 0.000 2.777 150 T HA -0.115 4.235 4.350 -0.000 0.000 0.266 150 T C 1.665 176.570 174.700 0.342 0.000 1.040 150 T CA 0.897 63.157 62.100 0.268 0.000 1.141 150 T CB -0.907 68.104 68.868 0.239 0.000 0.868 150 T HN 0.006 nan 8.240 nan 0.000 0.444 151 L N 0.293 121.684 121.223 0.279 0.000 2.046 151 L HA 0.018 4.358 4.340 -0.000 0.000 0.208 151 L C 2.146 179.154 176.870 0.230 0.000 1.077 151 L CA 1.580 56.549 54.840 0.215 0.000 0.747 151 L CB -0.774 41.371 42.059 0.143 0.000 0.896 151 L HN 0.370 nan 8.230 nan 0.000 0.432 152 W N 0.076 121.449 121.300 0.121 0.000 2.358 152 W HA -0.235 4.425 4.660 -0.000 0.000 0.303 152 W C 2.416 179.017 176.519 0.136 0.000 1.208 152 W CA 1.986 59.395 57.345 0.105 0.000 1.274 152 W CB -0.374 29.135 29.460 0.081 0.000 1.138 152 W HN 0.264 nan 8.180 nan 0.000 0.515 153 M N -0.475 119.385 119.600 0.433 0.000 2.117 153 M HA -0.252 4.228 4.480 -0.000 0.000 0.262 153 M C 2.148 178.769 176.300 0.535 0.000 1.065 153 M CA 1.389 56.901 55.300 0.353 0.000 1.114 153 M CB -1.123 31.537 32.600 0.100 0.000 1.361 153 M HN -0.095 nan 8.290 nan 0.000 0.408 154 L N 1.583 123.156 121.223 0.583 0.000 2.046 154 L HA -0.205 4.134 4.340 -0.000 0.000 0.208 154 L C 2.308 179.409 176.870 0.385 0.000 1.077 154 L CA 2.079 57.268 54.840 0.581 0.000 0.747 154 L CB -0.664 41.575 42.059 0.301 0.000 0.896 154 L HN 0.259 nan 8.230 nan 0.000 0.432 155 K N -1.517 119.036 120.400 0.256 0.000 2.147 155 K HA -0.128 4.192 4.320 -0.000 0.000 0.205 155 K C 1.671 178.421 176.600 0.250 0.000 1.049 155 K CA 1.741 58.147 56.287 0.198 0.000 0.936 155 K CB -0.738 31.787 32.500 0.042 0.000 0.722 155 K HN 0.256 nan 8.250 nan 0.000 0.446 156 D N -0.002 120.545 120.400 0.245 0.000 2.123 156 D HA -0.077 4.563 4.640 -0.000 0.000 0.200 156 D C 1.750 178.156 176.300 0.177 0.000 0.976 156 D CA 1.006 55.112 54.000 0.177 0.000 0.831 156 D CB -0.307 40.557 40.800 0.107 0.000 0.974 156 D HN 0.217 nan 8.370 nan 0.000 0.469 157 Y N 1.315 121.773 120.300 0.262 0.000 2.224 157 Y HA -0.141 4.409 4.550 -0.000 0.000 0.289 157 Y C 2.401 178.488 175.900 0.312 0.000 1.146 157 Y CA 1.236 59.509 58.100 0.289 0.000 1.182 157 Y CB -0.332 38.379 38.460 0.419 0.000 0.983 157 Y HN -0.064 nan 8.280 nan 0.000 0.524 158 A N -0.547 122.562 122.820 0.482 0.000 1.897 158 A HA -0.129 4.191 4.320 -0.000 0.000 0.215 158 A C 2.132 180.101 177.584 0.643 0.000 1.181 158 A CA 1.428 53.770 52.037 0.507 0.000 0.620 158 A CB -1.001 18.226 19.000 0.379 0.000 0.821 158 A HN 0.414 nan 8.150 nan 0.000 0.443 159 L N -0.332 121.211 121.223 0.532 0.000 1.994 159 L HA -0.185 4.154 4.340 -0.000 0.000 0.208 159 L C 2.450 179.485 176.870 0.275 0.000 1.071 159 L CA 2.867 57.974 54.840 0.445 0.000 0.745 159 L CB -0.966 41.245 42.059 0.253 0.000 0.892 159 L HN 0.439 nan 8.230 nan 0.000 0.431 160 Q N -0.072 119.847 119.800 0.199 0.000 2.077 160 Q HA -0.222 4.118 4.340 -0.000 0.000 0.206 160 Q C 2.316 178.374 176.000 0.097 0.000 0.989 160 Q CA 2.786 58.658 55.803 0.114 0.000 0.853 160 Q CB -0.506 28.273 28.738 0.067 0.000 0.907 160 Q HN 0.787 nan 8.270 nan 0.000 0.418 161 S N -1.876 113.931 115.700 0.179 0.000 2.446 161 S HA 0.106 4.576 4.470 -0.000 0.000 0.225 161 S C 1.989 176.416 174.600 -0.288 0.000 1.016 161 S CA 0.444 58.690 58.200 0.077 0.000 0.943 161 S CB -0.466 62.926 63.200 0.320 0.000 0.786 161 S HN 0.472 nan 8.310 nan 0.000 0.508 162 G N 1.965 110.619 108.800 -0.243 0.000 2.414 162 G HA2 0.063 4.023 3.960 -0.000 0.000 0.215 162 G HA3 0.063 4.023 3.960 -0.000 0.000 0.215 162 G C 1.711 176.304 174.900 -0.513 0.000 1.188 162 G CA 0.801 45.385 45.100 -0.861 0.000 0.783 162 G HN 0.727 nan 8.290 nan 0.000 0.537 163 A N 0.933 123.665 122.820 -0.147 0.000 1.873 163 A HA 0.054 4.374 4.320 -0.000 0.000 0.218 163 A C 2.618 180.063 177.584 -0.232 0.000 1.193 163 A CA 2.229 54.185 52.037 -0.135 0.000 0.629 163 A CB -1.195 17.786 19.000 -0.030 0.000 0.826 163 A HN 0.718 nan 8.150 nan 0.000 0.447 164 G N -1.007 107.666 108.800 -0.211 0.000 2.882 164 G HA2 0.221 4.181 3.960 -0.000 0.000 0.206 164 G HA3 0.221 4.181 3.960 -0.000 0.000 0.206 164 G C 0.878 175.631 174.900 -0.246 0.000 1.155 164 G CA 1.062 46.053 45.100 -0.182 0.000 0.800 164 G HN 1.005 nan 8.290 nan 0.000 0.524 165 L N -3.756 117.234 121.223 -0.388 0.000 3.360 165 L HA 0.762 5.102 4.340 -0.000 0.000 0.303 165 L C 0.808 177.351 176.870 -0.545 0.000 1.218 165 L CA -0.471 54.127 54.840 -0.404 0.000 1.059 165 L CB -0.163 41.663 42.059 -0.389 0.000 1.468 165 L HN -0.022 nan 8.230 nan 0.000 0.614 166 A N 0.000 122.421 122.820 -0.665 0.000 2.254 166 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 166 A CA 0.000 51.543 52.037 -0.823 0.000 0.836 166 A CB 0.000 18.313 19.000 -1.144 0.000 0.831 166 A HN 0.000 nan 8.150 nan 0.000 0.486