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 3guj_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD cEGYYTIGIG HLLTKSPDLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRXAAI DATA SEQUENCE NEVFQMGVTG VAGFTNVLRM LQQKRWDEAA VNLAKSRWYN QcPDRAKRVI DATA SEQUENCE TTFRTGTWDA YK 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 0.000 175.807 176.300 -0.822 0.000 1.140 1 M CA 0.000 54.628 55.300 -1.121 0.000 0.988 1 M CB 0.000 32.018 32.600 -0.970 0.000 1.302 2 N N 0.207 118.652 118.700 -0.423 0.000 2.485 2 N HA 0.473 5.213 4.740 0.000 0.000 0.280 2 N C 0.202 175.624 175.510 -0.145 0.000 1.205 2 N CA -0.734 52.216 53.050 -0.167 0.000 0.959 2 N CB 1.097 39.578 38.487 -0.010 0.000 1.206 2 N HN 0.812 nan 8.380 nan 0.000 0.545 3 I N -0.317 120.193 120.570 -0.099 0.000 2.264 3 I HA -0.082 4.088 4.170 0.000 0.000 0.248 3 I C 1.136 177.065 176.117 -0.312 0.000 1.111 3 I CA 1.285 62.449 61.300 -0.226 0.000 1.382 3 I CB -0.547 37.250 38.000 -0.339 0.000 1.060 3 I HN 0.611 nan 8.210 nan 0.000 0.418 4 F N 0.964 120.839 119.950 -0.125 0.000 2.102 4 F HA -0.160 4.367 4.527 0.000 0.000 0.298 4 F C 2.482 178.346 175.800 0.107 0.000 1.105 4 F CA 1.774 59.741 58.000 -0.056 0.000 1.239 4 F CB -0.894 38.017 39.000 -0.149 0.000 0.991 4 F HN 0.103 nan 8.300 nan 0.000 0.474 5 E N -0.112 120.170 120.200 0.136 0.000 2.110 5 E HA -0.243 4.108 4.350 0.000 0.000 0.193 5 E C 2.201 178.784 176.600 -0.028 0.000 0.988 5 E CA 1.250 57.671 56.400 0.035 0.000 0.804 5 E CB -0.276 29.377 29.700 -0.079 0.000 0.745 5 E HN 0.414 nan 8.360 nan 0.000 0.458 6 M N 0.596 120.106 119.600 -0.151 0.000 2.067 6 M HA -0.187 4.293 4.480 0.000 0.000 0.260 6 M C 2.093 178.362 176.300 -0.052 0.000 1.069 6 M CA 1.546 56.676 55.300 -0.282 0.000 1.117 6 M CB 0.005 32.387 32.600 -0.364 0.000 1.334 6 M HN 0.136 nan 8.290 nan 0.000 0.407 7 L N -0.446 120.767 121.223 -0.017 0.000 2.141 7 L HA -0.187 4.153 4.340 0.000 0.000 0.209 7 L C 2.584 179.455 176.870 0.002 0.000 1.094 7 L CA 1.043 55.875 54.840 -0.014 0.000 0.763 7 L CB -0.497 41.480 42.059 -0.137 0.000 0.908 7 L HN 0.313 nan 8.230 nan 0.000 0.437 8 R N -0.102 120.430 120.500 0.053 0.000 2.096 8 R HA -0.145 4.195 4.340 0.000 0.000 0.235 8 R C 2.251 178.570 176.300 0.032 0.000 1.127 8 R CA 1.360 57.452 56.100 -0.014 0.000 0.968 8 R CB -0.340 29.988 30.300 0.046 0.000 0.861 8 R HN 0.344 nan 8.270 nan 0.000 0.440 9 I N 0.803 121.431 120.570 0.097 0.000 2.179 9 I HA -0.275 3.895 4.170 0.000 0.000 0.242 9 I C 1.597 177.798 176.117 0.140 0.000 1.088 9 I CA 1.299 62.686 61.300 0.145 0.000 1.357 9 I CB -0.223 37.946 38.000 0.281 0.000 1.051 9 I HN 0.106 nan 8.210 nan 0.000 0.409 10 D N 0.320 120.830 120.400 0.185 0.000 2.183 10 D HA -0.120 4.521 4.640 0.000 0.000 0.203 10 D C 2.001 178.371 176.300 0.118 0.000 0.969 10 D CA 1.077 55.176 54.000 0.164 0.000 0.842 10 D CB -0.041 40.893 40.800 0.223 0.000 0.957 10 D HN 0.381 nan 8.370 nan 0.000 0.484 11 E N 0.042 120.295 120.200 0.088 0.000 2.389 11 E HA 0.229 4.579 4.350 0.000 0.000 0.199 11 E C 1.268 177.907 176.600 0.066 0.000 0.978 11 E CA 0.311 56.773 56.400 0.104 0.000 0.912 11 E CB 0.989 30.744 29.700 0.090 0.000 0.907 11 E HN 0.166 nan 8.360 nan 0.000 0.494 12 G N 1.875 110.681 108.800 0.009 0.000 2.877 12 G HA2 -0.243 3.717 3.960 0.000 0.000 0.279 12 G HA3 -0.243 3.717 3.960 0.000 0.000 0.279 12 G C -0.814 174.053 174.900 -0.056 0.000 1.431 12 G CA -0.079 45.002 45.100 -0.032 0.000 0.883 12 G HN 0.182 nan 8.290 nan 0.000 0.547 13 L N 0.074 121.255 121.223 -0.069 0.000 2.376 13 L HA 0.889 5.229 4.340 0.000 0.000 0.275 13 L C 0.088 176.919 176.870 -0.066 0.000 0.987 13 L CA -0.673 54.133 54.840 -0.057 0.000 0.828 13 L CB 1.523 43.554 42.059 -0.047 0.000 1.249 13 L HN 0.752 nan 8.230 nan 0.000 0.409 14 R N 5.263 125.745 120.500 -0.030 0.000 2.532 14 R HA 0.456 4.797 4.340 0.000 0.000 0.297 14 R C -0.023 176.318 176.300 0.068 0.000 0.984 14 R CA -0.670 55.406 56.100 -0.041 0.000 0.884 14 R CB 1.875 32.029 30.300 -0.243 0.000 1.182 14 R HN 0.725 nan 8.270 nan 0.000 0.442 15 L N 2.248 123.499 121.223 0.047 0.000 2.592 15 L HA 0.123 4.463 4.340 0.000 0.000 0.227 15 L C 0.271 177.187 176.870 0.077 0.000 1.127 15 L CA 0.459 55.334 54.840 0.059 0.000 0.884 15 L CB -0.128 41.951 42.059 0.032 0.000 1.065 15 L HN 0.367 nan 8.230 nan 0.000 0.457 16 K N 0.670 121.134 120.400 0.105 0.000 2.316 16 K HA 0.429 4.749 4.320 0.000 0.000 0.251 16 K C -0.498 176.223 176.600 0.200 0.000 0.934 16 K CA -0.872 55.484 56.287 0.114 0.000 0.802 16 K CB 2.184 34.734 32.500 0.084 0.000 1.171 16 K HN -0.125 nan 8.250 nan 0.000 0.426 17 I N 3.226 123.885 120.570 0.150 0.000 2.826 17 I HA -0.122 4.048 4.170 0.000 0.000 0.295 17 I C -0.137 176.147 176.117 0.279 0.000 1.213 17 I CA 0.430 61.827 61.300 0.162 0.000 1.436 17 I CB -0.385 37.633 38.000 0.029 0.000 1.348 17 I HN 0.645 nan 8.210 nan 0.000 0.570 18 Y N 4.412 124.818 120.300 0.177 0.000 2.615 18 Y HA 0.611 5.161 4.550 0.000 0.000 0.341 18 Y C -1.079 174.941 175.900 0.199 0.000 1.089 18 Y CA -1.703 56.500 58.100 0.172 0.000 1.049 18 Y CB 0.898 39.416 38.460 0.096 0.000 1.296 18 Y HN 0.262 nan 8.280 nan 0.000 0.470 19 K N 2.929 123.415 120.400 0.144 0.000 2.227 19 K HA 0.169 4.490 4.320 0.000 0.000 0.280 19 K C -0.675 175.924 176.600 -0.001 0.000 1.041 19 K CA -0.671 55.567 56.287 -0.081 0.000 0.905 19 K CB 0.648 33.079 32.500 -0.114 0.000 1.068 19 K HN 0.828 nan 8.250 nan 0.000 0.470 20 D N 1.403 121.718 120.400 -0.142 0.000 2.414 20 D HA -0.063 4.577 4.640 0.000 0.000 0.259 20 D C 1.270 177.551 176.300 -0.032 0.000 1.269 20 D CA -0.610 53.395 54.000 0.008 0.000 1.028 20 D CB 0.102 40.894 40.800 -0.014 0.000 1.093 20 D HN 0.635 nan 8.370 nan 0.000 0.545 21 c N -1.803 116.791 118.600 -0.011 0.000 2.403 21 c HA -0.064 4.506 4.570 0.000 0.000 0.282 21 c C 1.700 175.693 174.090 -0.161 0.000 1.297 21 c CA 0.455 56.744 56.329 -0.066 0.000 1.785 21 c CB -1.268 41.211 42.510 -0.052 0.000 1.963 21 c HN 0.621 nan 8.230 nan 0.000 0.507 22 E N 0.475 120.518 120.200 -0.263 0.000 2.474 22 E HA 0.296 4.646 4.350 0.000 0.000 0.195 22 E C 1.647 177.802 176.600 -0.743 0.000 1.039 22 E CA 0.450 56.556 56.400 -0.491 0.000 0.881 22 E CB 0.151 29.492 29.700 -0.597 0.000 0.970 22 E HN 0.810 nan 8.360 nan 0.000 0.486 23 G N 1.224 109.730 108.800 -0.491 0.000 2.141 23 G HA2 -0.258 3.702 3.960 0.000 0.000 0.242 23 G HA3 -0.258 3.702 3.960 0.000 0.000 0.242 23 G C -0.354 174.294 174.900 -0.421 0.000 0.982 23 G CA -0.096 44.754 45.100 -0.416 0.000 0.662 23 G HN 0.152 nan 8.290 nan 0.000 0.527 24 Y N -0.055 120.104 120.300 -0.236 0.000 2.323 24 Y HA 0.632 5.182 4.550 0.000 0.000 0.331 24 Y C 0.683 176.405 175.900 -0.297 0.000 1.092 24 Y CA -2.211 55.727 58.100 -0.269 0.000 1.150 24 Y CB 0.424 38.801 38.460 -0.138 0.000 1.200 24 Y HN 0.159 nan 8.280 nan 0.000 0.472 25 Y N 1.540 121.870 120.300 0.051 0.000 2.544 25 Y HA 0.283 4.833 4.550 0.001 0.000 0.330 25 Y C 0.656 176.472 175.900 -0.141 0.000 1.136 25 Y CA 0.136 58.192 58.100 -0.073 0.000 1.417 25 Y CB 0.194 38.638 38.460 -0.025 0.000 1.229 25 Y HN 0.490 nan 8.280 nan 0.000 0.532 26 T N 4.868 119.328 114.554 -0.157 0.000 2.900 26 T HA 0.700 5.050 4.350 0.000 0.000 0.303 26 T C -1.149 173.444 174.700 -0.178 0.000 1.142 26 T CA -0.706 61.241 62.100 -0.255 0.000 1.007 26 T CB 1.962 70.519 68.868 -0.519 0.000 1.156 26 T HN 0.542 nan 8.240 nan 0.000 0.490 27 I N 0.056 120.679 120.570 0.089 0.000 3.102 27 I HA 0.594 4.765 4.170 0.000 0.000 0.310 27 I C 0.528 176.799 176.117 0.258 0.000 1.246 27 I CA 0.210 61.648 61.300 0.230 0.000 0.979 27 I CB 1.708 39.810 38.000 0.169 0.000 1.267 27 I HN 0.919 nan 8.210 nan 0.000 0.451 28 G N 4.576 113.505 108.800 0.216 0.000 2.527 28 G HA2 -0.263 3.697 3.960 0.000 0.000 0.268 28 G HA3 -0.263 3.697 3.960 0.000 0.000 0.268 28 G C -0.506 174.454 174.900 0.100 0.000 1.175 28 G CA 0.204 45.385 45.100 0.134 0.000 0.962 28 G HN 0.647 nan 8.290 nan 0.000 0.560 29 I N 2.479 123.046 120.570 -0.005 0.000 2.316 29 I HA 0.530 4.700 4.170 0.000 0.000 0.286 29 I C 1.293 177.462 176.117 0.087 0.000 1.107 29 I CA 1.089 62.276 61.300 -0.187 0.000 1.219 29 I CB 0.623 38.061 38.000 -0.937 0.000 1.455 29 I HN 1.995 nan 8.210 nan 0.000 0.498 30 G N 3.292 112.230 108.800 0.230 0.000 2.179 30 G HA2 -0.356 3.604 3.960 0.000 0.000 0.257 30 G HA3 -0.356 3.604 3.960 0.000 0.000 0.257 30 G C 0.255 175.327 174.900 0.286 0.000 1.010 30 G CA 0.072 45.378 45.100 0.343 0.000 0.736 30 G HN 0.734 nan 8.290 nan 0.000 0.513 31 H N -0.334 118.830 119.070 0.157 0.000 3.004 31 H HA 0.507 5.064 4.556 0.001 0.000 0.267 31 H C 0.634 175.979 175.328 0.028 0.000 1.165 31 H CA -0.816 55.278 56.048 0.078 0.000 1.450 31 H CB 0.369 30.187 29.762 0.093 0.000 1.488 31 H HN 0.302 nan 8.280 nan 0.000 0.478 32 L N 5.969 126.979 121.223 -0.356 0.000 2.477 32 L HA 0.047 4.387 4.340 0.000 0.000 0.272 32 L C -0.038 176.655 176.870 -0.294 0.000 1.157 32 L CA 0.517 55.206 54.840 -0.251 0.000 0.889 32 L CB 0.161 42.097 42.059 -0.205 0.000 1.158 32 L HN 0.852 nan 8.230 nan 0.000 0.473 33 L N 3.094 124.271 121.223 -0.077 0.000 2.145 33 L HA 0.220 4.560 4.340 0.000 0.000 0.201 33 L C 0.841 177.702 176.870 -0.015 0.000 1.075 33 L CA 0.832 55.675 54.840 0.005 0.000 0.773 33 L CB -0.096 42.011 42.059 0.081 0.000 0.936 33 L HN 0.788 nan 8.230 nan 0.000 0.451 34 T N -2.022 112.532 114.554 -0.001 0.000 2.827 34 T HA 0.191 4.542 4.350 0.000 0.000 0.328 34 T C -0.480 174.174 174.700 -0.077 0.000 1.598 34 T CA -0.659 61.426 62.100 -0.025 0.000 1.043 34 T CB 1.481 70.376 68.868 0.045 0.000 1.447 34 T HN -0.014 nan 8.240 nan 0.000 0.491 35 K N 1.092 121.370 120.400 -0.204 0.000 2.404 35 K HA 0.220 4.540 4.320 0.000 0.000 0.194 35 K C 0.843 177.410 176.600 -0.054 0.000 1.023 35 K CA -0.117 55.951 56.287 -0.365 0.000 1.094 35 K CB 0.373 32.477 32.500 -0.660 0.000 0.841 35 K HN 0.446 nan 8.250 nan 0.000 0.523 36 S N 2.145 117.860 115.700 0.025 0.000 2.562 36 S HA 0.071 4.541 4.470 0.000 0.000 0.281 36 S C -1.557 173.150 174.600 0.179 0.000 1.333 36 S CA -1.330 56.925 58.200 0.091 0.000 1.052 36 S CB 0.678 63.931 63.200 0.088 0.000 0.884 36 S HN 0.049 nan 8.310 nan 0.000 0.506 37 P HA 0.078 nan 4.420 nan 0.000 0.241 37 P C -0.198 177.300 177.300 0.331 0.000 1.191 37 P CA 0.158 63.358 63.100 0.167 0.000 0.771 37 P CB -0.121 31.630 31.700 0.086 0.000 0.929 38 D N 0.744 121.300 120.400 0.261 0.000 2.352 38 D HA 0.007 4.647 4.640 0.000 0.000 0.245 38 D C 1.179 177.528 176.300 0.081 0.000 1.224 38 D CA -0.336 53.760 54.000 0.159 0.000 0.879 38 D CB 0.556 41.403 40.800 0.079 0.000 1.057 38 D HN -0.203 nan 8.370 nan 0.000 0.491 39 L N 5.326 126.525 121.223 -0.040 0.000 2.079 39 L HA -0.164 4.176 4.340 0.000 0.000 0.210 39 L C 1.516 178.208 176.870 -0.296 0.000 1.081 39 L CA 1.662 56.222 54.840 -0.466 0.000 0.752 39 L CB -0.510 41.377 42.059 -0.287 0.000 0.896 39 L HN 0.418 nan 8.230 nan 0.000 0.433 40 N N -0.094 118.530 118.700 -0.127 0.000 2.309 40 N HA -0.105 4.636 4.740 0.000 0.000 0.182 40 N C 1.791 177.259 175.510 -0.070 0.000 1.018 40 N CA 1.287 54.286 53.050 -0.084 0.000 0.876 40 N CB -0.217 38.245 38.487 -0.041 0.000 0.972 40 N HN 0.537 nan 8.380 nan 0.000 0.434 41 A N 1.235 124.023 122.820 -0.053 0.000 1.898 41 A HA 0.063 4.383 4.320 0.000 0.000 0.216 41 A C 2.417 179.975 177.584 -0.043 0.000 1.181 41 A CA 1.650 53.672 52.037 -0.025 0.000 0.620 41 A CB -0.660 18.350 19.000 0.016 0.000 0.819 41 A HN 0.293 nan 8.150 nan 0.000 0.442 42 A N -0.035 122.720 122.820 -0.108 0.000 1.902 42 A HA -0.182 4.138 4.320 0.000 0.000 0.217 42 A C 2.107 179.632 177.584 -0.097 0.000 1.181 42 A CA 1.862 53.827 52.037 -0.121 0.000 0.623 42 A CB -0.457 18.332 19.000 -0.351 0.000 0.818 42 A HN 0.538 nan 8.150 nan 0.000 0.443 43 K N -0.418 119.906 120.400 -0.127 0.000 2.103 43 K HA -0.131 4.190 4.320 0.000 0.000 0.207 43 K C 2.465 179.043 176.600 -0.038 0.000 1.048 43 K CA 1.438 57.680 56.287 -0.075 0.000 0.930 43 K CB -0.221 32.233 32.500 -0.077 0.000 0.716 43 K HN 0.489 nan 8.250 nan 0.000 0.444 44 S N 0.940 116.620 115.700 -0.034 0.000 2.368 44 S HA -0.149 4.321 4.470 0.000 0.000 0.224 44 S C 1.838 176.436 174.600 -0.003 0.000 1.029 44 S CA 1.137 59.328 58.200 -0.015 0.000 0.988 44 S CB -0.076 63.116 63.200 -0.013 0.000 0.838 44 S HN 0.181 nan 8.310 nan 0.000 0.462 45 E N 0.900 121.101 120.200 0.001 0.000 2.077 45 E HA -0.107 4.243 4.350 0.000 0.000 0.193 45 E C 2.069 178.691 176.600 0.037 0.000 0.989 45 E CA 0.900 57.314 56.400 0.022 0.000 0.800 45 E CB -0.661 29.056 29.700 0.029 0.000 0.746 45 E HN 0.490 nan 8.360 nan 0.000 0.452 46 L N 1.838 123.078 121.223 0.028 0.000 2.017 46 L HA -0.174 4.166 4.340 0.000 0.000 0.208 46 L C 1.506 178.383 176.870 0.012 0.000 1.073 46 L CA 1.934 56.792 54.840 0.030 0.000 0.745 46 L CB -0.549 41.521 42.059 0.018 0.000 0.894 46 L HN -0.084 nan 8.230 nan 0.000 0.432 47 D N -0.411 119.991 120.400 0.005 0.000 2.149 47 D HA -0.222 4.419 4.640 0.000 0.000 0.198 47 D C 2.136 178.438 176.300 0.004 0.000 0.990 47 D CA 1.250 55.250 54.000 0.001 0.000 0.839 47 D CB -0.104 40.695 40.800 -0.002 0.000 0.948 47 D HN 0.400 nan 8.370 nan 0.000 0.460 48 K N 0.417 120.822 120.400 0.009 0.000 2.097 48 K HA -0.025 4.295 4.320 0.000 0.000 0.205 48 K C 1.951 178.559 176.600 0.014 0.000 1.050 48 K CA 1.039 57.333 56.287 0.012 0.000 0.938 48 K CB 0.025 32.534 32.500 0.016 0.000 0.718 48 K HN 0.032 nan 8.250 nan 0.000 0.442 49 A N 1.134 123.965 122.820 0.020 0.000 1.930 49 A HA -0.089 4.231 4.320 0.000 0.000 0.217 49 A C 1.876 179.449 177.584 -0.020 0.000 1.175 49 A CA 1.092 53.134 52.037 0.008 0.000 0.627 49 A CB -0.220 18.784 19.000 0.008 0.000 0.815 49 A HN 0.268 nan 8.150 nan 0.000 0.443 50 I N -2.086 118.474 120.570 -0.016 0.000 2.867 50 I HA 0.155 4.326 4.170 0.000 0.000 0.265 50 I C 1.881 177.994 176.117 -0.007 0.000 1.162 50 I CA 1.403 62.693 61.300 -0.016 0.000 1.471 50 I CB -1.340 36.652 38.000 -0.014 0.000 1.123 50 I HN 0.511 nan 8.210 nan 0.000 0.440 51 G N 2.339 111.138 108.800 -0.003 0.000 2.159 51 G HA2 -0.244 3.716 3.960 0.000 0.000 0.227 51 G HA3 -0.244 3.716 3.960 0.000 0.000 0.227 51 G C 0.409 175.309 174.900 -0.001 0.000 0.986 51 G CA 0.377 45.477 45.100 -0.000 0.000 0.651 51 G HN 0.577 nan 8.290 nan 0.000 0.523 52 R N -1.493 119.007 120.500 -0.001 0.000 2.846 52 R HA 0.666 5.006 4.340 0.000 0.000 0.263 52 R C -0.646 175.653 176.300 -0.001 0.000 1.080 52 R CA -0.743 55.356 56.100 -0.001 0.000 0.961 52 R CB 0.276 30.575 30.300 -0.001 0.000 1.231 52 R HN 0.072 nan 8.270 nan 0.000 0.465 53 N N 0.006 118.705 118.700 -0.002 0.000 2.415 53 N HA 0.153 4.893 4.740 0.000 0.000 0.250 53 N C -0.438 175.070 175.510 -0.002 0.000 1.127 53 N CA -0.461 52.587 53.050 -0.003 0.000 0.945 53 N CB 0.602 39.087 38.487 -0.003 0.000 1.196 53 N HN 0.615 nan 8.380 nan 0.000 0.499 54 C N 2.127 121.426 119.300 -0.002 0.000 2.780 54 C HA 0.277 4.737 4.460 0.000 0.000 0.267 54 C C 1.056 176.045 174.990 -0.001 0.000 1.266 54 C CA -0.499 58.519 59.018 -0.000 0.000 1.709 54 C CB -1.762 25.979 27.740 0.002 0.000 1.975 54 C HN 0.925 nan 8.230 nan 0.000 0.582 55 N N 0.802 119.498 118.700 -0.006 0.000 2.701 55 N HA -0.158 4.582 4.740 0.000 0.000 0.252 55 N C 0.874 176.379 175.510 -0.009 0.000 1.002 55 N CA 1.358 54.403 53.050 -0.010 0.000 0.758 55 N CB -1.232 37.251 38.487 -0.006 0.000 0.937 55 N HN 0.908 nan 8.380 nan 0.000 0.538 56 G N -2.808 105.986 108.800 -0.010 0.000 2.159 56 G HA2 -0.229 3.731 3.960 0.000 0.000 0.256 56 G HA3 -0.229 3.731 3.960 0.000 0.000 0.256 56 G C -0.130 174.781 174.900 0.019 0.000 0.977 56 G CA 0.381 45.478 45.100 -0.006 0.000 0.652 56 G HN 0.916 nan 8.290 nan 0.000 0.531 57 V N 1.761 121.686 119.914 0.019 0.000 2.638 57 V HA 0.764 4.884 4.120 0.000 0.000 0.306 57 V C 0.407 176.515 176.094 0.023 0.000 1.052 57 V CA -0.489 61.827 62.300 0.027 0.000 0.885 57 V CB 1.917 33.752 31.823 0.021 0.000 0.999 57 V HN 0.716 nan 8.190 nan 0.000 0.424 58 I N 0.758 121.345 120.570 0.030 0.000 3.067 58 I HA 0.862 5.032 4.170 0.000 0.000 0.312 58 I C 0.346 176.476 176.117 0.022 0.000 1.073 58 I CA -0.660 60.653 61.300 0.023 0.000 1.016 58 I CB 2.481 40.494 38.000 0.022 0.000 1.227 58 I HN 0.660 nan 8.210 nan 0.000 0.456 59 T N -0.914 113.650 114.554 0.017 0.000 2.882 59 T HA 0.240 4.590 4.350 0.000 0.000 0.287 59 T C 0.793 175.506 174.700 0.022 0.000 1.014 59 T CA -0.488 61.622 62.100 0.016 0.000 1.049 59 T CB 1.693 70.568 68.868 0.012 0.000 1.001 59 T HN 0.898 nan 8.240 nan 0.000 0.525 60 K N 0.344 120.756 120.400 0.020 0.000 2.103 60 K HA -0.182 4.138 4.320 0.000 0.000 0.207 60 K C 1.455 178.074 176.600 0.032 0.000 1.048 60 K CA 1.795 58.098 56.287 0.026 0.000 0.930 60 K CB -0.255 32.257 32.500 0.019 0.000 0.716 60 K HN 0.624 nan 8.250 nan 0.000 0.444 61 D N 0.773 121.187 120.400 0.023 0.000 2.117 61 D HA -0.154 4.486 4.640 0.000 0.000 0.197 61 D C 1.717 178.033 176.300 0.028 0.000 0.987 61 D CA 1.255 55.268 54.000 0.021 0.000 0.829 61 D CB -0.066 40.740 40.800 0.010 0.000 0.961 61 D HN 0.376 nan 8.370 nan 0.000 0.460 62 E N 0.561 120.774 120.200 0.022 0.000 2.110 62 E HA -0.118 4.232 4.350 0.000 0.000 0.193 62 E C 2.104 178.723 176.600 0.031 0.000 0.988 62 E CA 0.966 57.377 56.400 0.018 0.000 0.804 62 E CB -0.039 29.666 29.700 0.008 0.000 0.745 62 E HN 0.188 nan 8.360 nan 0.000 0.458 63 A N 1.323 124.170 122.820 0.045 0.000 1.902 63 A HA -0.257 4.063 4.320 0.000 0.000 0.217 63 A C 1.905 179.572 177.584 0.138 0.000 1.181 63 A CA 1.586 53.666 52.037 0.071 0.000 0.623 63 A CB -0.393 18.643 19.000 0.060 0.000 0.818 63 A HN 0.173 nan 8.150 nan 0.000 0.443 64 E N -0.644 119.639 120.200 0.137 0.000 2.152 64 E HA -0.160 4.190 4.350 0.000 0.000 0.192 64 E C 2.054 178.759 176.600 0.175 0.000 0.983 64 E CA 1.121 57.643 56.400 0.203 0.000 0.818 64 E CB -0.088 29.681 29.700 0.115 0.000 0.758 64 E HN 0.664 nan 8.360 nan 0.000 0.467 65 K N 1.088 121.548 120.400 0.100 0.000 2.026 65 K HA -0.152 4.169 4.320 0.000 0.000 0.208 65 K C 2.096 178.755 176.600 0.098 0.000 1.048 65 K CA 1.004 57.334 56.287 0.071 0.000 0.929 65 K CB -0.045 32.474 32.500 0.032 0.000 0.713 65 K HN 0.076 nan 8.250 nan 0.000 0.439 66 L N 0.188 121.461 121.223 0.084 0.000 2.046 66 L HA -0.182 4.159 4.340 0.000 0.000 0.208 66 L C 2.493 179.527 176.870 0.274 0.000 1.077 66 L CA 0.902 55.775 54.840 0.054 0.000 0.747 66 L CB -0.497 41.478 42.059 -0.140 0.000 0.896 66 L HN 0.230 nan 8.230 nan 0.000 0.432 67 F N 1.425 121.478 119.950 0.173 0.000 2.102 67 F HA -0.190 4.338 4.527 0.000 0.000 0.298 67 F C 2.438 178.455 175.800 0.361 0.000 1.105 67 F CA 1.348 59.535 58.000 0.312 0.000 1.239 67 F CB -0.621 38.545 39.000 0.278 0.000 0.991 67 F HN 0.102 nan 8.300 nan 0.000 0.474 68 N N 0.566 119.430 118.700 0.273 0.000 2.069 68 N HA -0.245 4.496 4.740 0.000 0.000 0.191 68 N C 1.986 177.598 175.510 0.170 0.000 1.031 68 N CA 1.565 54.720 53.050 0.176 0.000 0.852 68 N CB -0.738 37.791 38.487 0.071 0.000 1.018 68 N HN 0.497 nan 8.380 nan 0.000 0.423 69 Q N 0.411 120.306 119.800 0.158 0.000 2.050 69 Q HA -0.141 4.199 4.340 0.000 0.000 0.202 69 Q C 0.887 176.975 176.000 0.147 0.000 0.980 69 Q CA 1.533 57.410 55.803 0.124 0.000 0.840 69 Q CB 0.083 28.881 28.738 0.101 0.000 0.898 69 Q HN 0.280 nan 8.270 nan 0.000 0.424 70 D N -0.634 119.905 120.400 0.230 0.000 2.117 70 D HA -0.122 4.518 4.640 0.000 0.000 0.198 70 D C 1.941 178.400 176.300 0.265 0.000 0.982 70 D CA 1.065 55.193 54.000 0.213 0.000 0.828 70 D CB -0.104 40.857 40.800 0.268 0.000 0.967 70 D HN 0.141 nan 8.370 nan 0.000 0.464 71 V N 1.014 121.112 119.914 0.306 0.000 2.358 71 V HA -0.222 3.898 4.120 0.000 0.000 0.246 71 V C 2.105 178.230 176.094 0.052 0.000 1.047 71 V CA 1.759 64.133 62.300 0.124 0.000 1.035 71 V CB -0.474 31.169 31.823 -0.300 0.000 0.658 71 V HN 0.085 nan 8.190 nan 0.000 0.452 72 D N 0.387 120.830 120.400 0.071 0.000 2.104 72 D HA -0.172 4.468 4.640 0.000 0.000 0.194 72 D C 2.138 178.453 176.300 0.025 0.000 0.994 72 D CA 1.556 55.583 54.000 0.045 0.000 0.830 72 D CB -0.167 40.668 40.800 0.057 0.000 0.959 72 D HN 0.364 nan 8.370 nan 0.000 0.452 73 A N 0.405 123.248 122.820 0.038 0.000 1.908 73 A HA -0.052 4.268 4.320 0.000 0.000 0.218 73 A C 2.359 179.943 177.584 -0.001 0.000 1.181 73 A CA 2.332 54.377 52.037 0.014 0.000 0.627 73 A CB -1.105 17.902 19.000 0.011 0.000 0.818 73 A HN 0.344 nan 8.150 nan 0.000 0.445 74 A N -0.732 122.102 122.820 0.023 0.000 1.898 74 A HA 0.033 4.354 4.320 0.000 0.000 0.216 74 A C 2.253 179.811 177.584 -0.043 0.000 1.181 74 A CA 1.789 53.835 52.037 0.015 0.000 0.620 74 A CB -0.868 18.192 19.000 0.100 0.000 0.819 74 A HN 0.381 nan 8.150 nan 0.000 0.442 75 V N -0.195 119.684 119.914 -0.058 0.000 2.270 75 V HA -0.220 3.901 4.120 0.000 0.000 0.245 75 V C 2.611 178.624 176.094 -0.134 0.000 1.043 75 V CA 2.130 64.350 62.300 -0.132 0.000 1.014 75 V CB -0.793 30.968 31.823 -0.102 0.000 0.645 75 V HN 0.500 nan 8.190 nan 0.000 0.447 76 R N 0.058 120.514 120.500 -0.073 0.000 2.096 76 R HA -0.117 4.223 4.340 0.000 0.000 0.235 76 R C 2.425 178.687 176.300 -0.062 0.000 1.127 76 R CA 1.390 57.455 56.100 -0.059 0.000 0.968 76 R CB -0.783 29.499 30.300 -0.029 0.000 0.861 76 R HN 0.616 nan 8.270 nan 0.000 0.440 77 G N 1.120 109.886 108.800 -0.057 0.000 2.421 77 G HA2 -0.246 3.715 3.960 0.000 0.000 0.216 77 G HA3 -0.246 3.715 3.960 0.000 0.000 0.216 77 G C 1.422 176.284 174.900 -0.063 0.000 1.171 77 G CA 0.648 45.719 45.100 -0.049 0.000 0.775 77 G HN 0.175 nan 8.290 nan 0.000 0.543 78 I N 0.289 120.797 120.570 -0.103 0.000 2.179 78 I HA -0.111 4.059 4.170 0.000 0.000 0.242 78 I C 2.491 178.536 176.117 -0.120 0.000 1.088 78 I CA 0.847 62.071 61.300 -0.127 0.000 1.357 78 I CB -0.111 37.735 38.000 -0.256 0.000 1.051 78 I HN 0.098 nan 8.210 nan 0.000 0.409 79 L N 0.558 121.692 121.223 -0.148 0.000 2.552 79 L HA -0.041 4.299 4.340 0.000 0.000 0.227 79 L C 2.255 179.096 176.870 -0.049 0.000 1.146 79 L CA 0.474 55.249 54.840 -0.109 0.000 0.858 79 L CB -0.329 41.654 42.059 -0.127 0.000 0.969 79 L HN 0.342 nan 8.230 nan 0.000 0.451 80 R N -1.322 119.153 120.500 -0.042 0.000 2.362 80 R HA 0.104 4.444 4.340 0.000 0.000 0.227 80 R C 0.590 176.882 176.300 -0.014 0.000 0.905 80 R CA -0.160 55.926 56.100 -0.022 0.000 1.067 80 R CB -0.073 30.215 30.300 -0.020 0.000 1.078 80 R HN 0.090 nan 8.270 nan 0.000 0.516 81 N N 0.991 119.682 118.700 -0.016 0.000 2.422 81 N HA 0.158 4.898 4.740 0.000 0.000 0.266 81 N C 0.352 175.864 175.510 0.004 0.000 1.007 81 N CA 0.146 53.192 53.050 -0.006 0.000 0.941 81 N CB 1.898 40.380 38.487 -0.008 0.000 1.115 81 N HN 0.220 nan 8.380 nan 0.000 0.492 82 A N 4.485 127.308 122.820 0.006 0.000 2.019 82 A HA -0.102 4.218 4.320 0.000 0.000 0.219 82 A C 1.946 179.539 177.584 0.016 0.000 1.164 82 A CA 1.147 53.190 52.037 0.011 0.000 0.644 82 A CB -0.020 18.985 19.000 0.007 0.000 0.805 82 A HN 0.628 nan 8.150 nan 0.000 0.449 83 K N -0.354 120.055 120.400 0.016 0.000 2.067 83 K HA 0.169 4.490 4.320 0.000 0.000 0.203 83 K C 1.866 178.487 176.600 0.035 0.000 1.048 83 K CA 0.865 57.165 56.287 0.022 0.000 0.954 83 K CB -0.519 31.993 32.500 0.019 0.000 0.737 83 K HN 0.533 nan 8.250 nan 0.000 0.444 84 L N 0.869 122.113 121.223 0.034 0.000 2.131 84 L HA -0.035 4.305 4.340 0.000 0.000 0.206 84 L C 2.638 179.557 176.870 0.082 0.000 1.087 84 L CA 0.871 55.743 54.840 0.053 0.000 0.767 84 L CB -0.388 41.690 42.059 0.032 0.000 0.917 84 L HN 0.161 nan 8.230 nan 0.000 0.441 85 K N 0.825 121.258 120.400 0.056 0.000 2.009 85 K HA -0.168 4.152 4.320 0.000 0.000 0.210 85 K C -0.504 176.167 176.600 0.119 0.000 1.049 85 K CA 1.759 58.094 56.287 0.079 0.000 0.929 85 K CB -0.861 31.663 32.500 0.040 0.000 0.714 85 K HN 0.154 nan 8.250 nan 0.000 0.440 86 P HA -0.124 nan 4.420 nan 0.000 0.218 86 P C 1.512 178.864 177.300 0.087 0.000 1.148 86 P CA 1.056 64.201 63.100 0.074 0.000 0.822 86 P CB -0.037 31.691 31.700 0.048 0.000 0.784 87 V N -0.830 119.143 119.914 0.097 0.000 2.270 87 V HA -0.254 3.867 4.120 0.000 0.000 0.245 87 V C 2.567 178.746 176.094 0.141 0.000 1.043 87 V CA 1.710 64.072 62.300 0.103 0.000 1.014 87 V CB -1.643 30.234 31.823 0.090 0.000 0.645 87 V HN -0.035 nan 8.190 nan 0.000 0.447 88 Y N 1.737 122.070 120.300 0.054 0.000 2.081 88 Y HA -0.322 4.228 4.550 0.000 0.000 0.280 88 Y C 2.440 178.370 175.900 0.051 0.000 1.163 88 Y CA 2.263 60.398 58.100 0.057 0.000 1.135 88 Y CB -0.420 38.066 38.460 0.043 0.000 0.970 88 Y HN 0.330 nan 8.280 nan 0.000 0.498 89 D N -0.742 119.769 120.400 0.185 0.000 2.182 89 D HA -0.191 4.450 4.640 0.000 0.000 0.201 89 D C 2.405 178.715 176.300 0.015 0.000 0.986 89 D CA 1.654 55.706 54.000 0.087 0.000 0.847 89 D CB -0.536 40.328 40.800 0.106 0.000 0.942 89 D HN 0.514 nan 8.370 nan 0.000 0.467 90 S N -0.402 115.316 115.700 0.032 0.000 2.461 90 S HA -0.022 4.448 4.470 0.000 0.000 0.228 90 S C 1.103 175.725 174.600 0.036 0.000 1.005 90 S CA -0.098 58.124 58.200 0.037 0.000 0.942 90 S CB -0.234 62.998 63.200 0.054 0.000 0.776 90 S HN 0.112 nan 8.310 nan 0.000 0.514 91 L N 3.359 124.577 121.223 -0.008 0.000 2.436 91 L HA 0.254 4.595 4.340 0.000 0.000 0.265 91 L C 0.580 177.395 176.870 -0.092 0.000 1.168 91 L CA -0.702 54.129 54.840 -0.015 0.000 0.815 91 L CB 0.342 42.364 42.059 -0.060 0.000 1.109 91 L HN 0.447 nan 8.230 nan 0.000 0.462 92 D N 1.641 121.992 120.400 -0.081 0.000 2.361 92 D HA 0.019 4.659 4.640 0.000 0.000 0.239 92 D C 0.809 177.000 176.300 -0.182 0.000 1.200 92 D CA 0.054 53.983 54.000 -0.119 0.000 0.915 92 D CB 1.244 41.966 40.800 -0.131 0.000 1.170 92 D HN 0.596 nan 8.370 nan 0.000 0.444 93 A N 1.544 124.276 122.820 -0.147 0.000 1.873 93 A HA -0.168 4.152 4.320 0.000 0.000 0.218 93 A C 2.411 179.884 177.584 -0.186 0.000 1.193 93 A CA 2.009 53.969 52.037 -0.129 0.000 0.629 93 A CB -1.013 17.961 19.000 -0.043 0.000 0.826 93 A HN 0.481 nan 8.150 nan 0.000 0.447 94 V N -0.053 119.687 119.914 -0.290 0.000 2.295 94 V HA -0.274 3.846 4.120 0.000 0.000 0.246 94 V C 2.612 178.368 176.094 -0.562 0.000 1.049 94 V CA 2.289 64.236 62.300 -0.588 0.000 1.024 94 V CB -0.853 30.478 31.823 -0.820 0.000 0.648 94 V HN 0.529 nan 8.190 nan 0.000 0.447 95 R N -0.564 119.674 120.500 -0.437 0.000 2.152 95 R HA -0.040 4.301 4.340 0.000 0.000 0.232 95 R C 1.468 177.633 176.300 -0.225 0.000 1.117 95 R CA 0.491 56.376 56.100 -0.358 0.000 0.981 95 R CB -0.183 29.968 30.300 -0.248 0.000 0.870 95 R HN 0.506 nan 8.270 nan 0.000 0.451 99 A N 0.865 123.713 122.820 0.046 0.000 1.883 99 A HA -0.015 4.306 4.320 0.000 0.000 0.217 99 A C 1.945 179.642 177.584 0.188 0.000 1.186 99 A CA 1.849 54.071 52.037 0.309 0.000 0.624 99 A CB -0.811 18.427 19.000 0.396 0.000 0.822 99 A HN 0.646 nan 8.150 nan 0.000 0.444 100 I N -0.020 120.644 120.570 0.156 0.000 2.226 100 I HA -0.278 3.893 4.170 0.000 0.000 0.245 100 I C 2.532 178.693 176.117 0.073 0.000 1.100 100 I CA 1.468 62.818 61.300 0.083 0.000 1.374 100 I CB -0.525 37.496 38.000 0.035 0.000 1.057 100 I HN 0.426 nan 8.210 nan 0.000 0.413 101 N N 1.246 119.969 118.700 0.038 0.000 2.043 101 N HA -0.275 4.465 4.740 0.000 0.000 0.193 101 N C 1.827 177.419 175.510 0.138 0.000 1.037 101 N CA 1.892 54.979 53.050 0.060 0.000 0.851 101 N CB -0.192 38.317 38.487 0.036 0.000 1.027 101 N HN 0.397 nan 8.380 nan 0.000 0.422 102 E N -0.079 120.169 120.200 0.080 0.000 2.070 102 E HA -0.142 4.208 4.350 0.000 0.000 0.197 102 E C 1.963 178.479 176.600 -0.141 0.000 1.004 102 E CA 1.387 57.718 56.400 -0.116 0.000 0.805 102 E CB 0.093 29.736 29.700 -0.095 0.000 0.744 102 E HN 0.173 nan 8.360 nan 0.000 0.451 103 V N 0.819 120.726 119.914 -0.012 0.000 2.343 103 V HA -0.232 3.888 4.120 0.000 0.000 0.247 103 V C 2.098 178.227 176.094 0.059 0.000 1.051 103 V CA 1.864 64.161 62.300 -0.005 0.000 1.036 103 V CB -0.671 31.161 31.823 0.014 0.000 0.654 103 V HN 0.348 nan 8.190 nan 0.000 0.451 104 F N 0.951 120.887 119.950 -0.023 0.000 2.126 104 F HA -0.245 4.282 4.527 0.000 0.000 0.299 104 F C 2.502 178.321 175.800 0.032 0.000 1.096 104 F CA 2.034 60.048 58.000 0.024 0.000 1.255 104 F CB -0.195 38.845 39.000 0.067 0.000 0.997 104 F HN 0.172 nan 8.300 nan 0.000 0.479 105 Q N -0.703 119.288 119.800 0.319 0.000 2.083 105 Q HA -0.123 4.217 4.340 0.000 0.000 0.198 105 Q C 2.190 178.201 176.000 0.018 0.000 0.969 105 Q CA 1.665 57.614 55.803 0.244 0.000 0.838 105 Q CB -0.092 28.877 28.738 0.385 0.000 0.900 105 Q HN 0.483 nan 8.270 nan 0.000 0.436 106 M N -0.951 118.558 119.600 -0.153 0.000 2.514 106 M HA 0.181 4.662 4.480 0.000 0.000 0.258 106 M C 0.501 176.747 176.300 -0.090 0.000 1.159 106 M CA 0.501 55.693 55.300 -0.180 0.000 1.116 106 M CB 1.074 33.452 32.600 -0.370 0.000 1.333 106 M HN 0.240 nan 8.290 nan 0.000 0.487 107 G N 0.185 108.933 108.800 -0.087 0.000 2.712 107 G HA2 -0.164 3.796 3.960 0.000 0.000 0.686 107 G HA3 -0.164 3.796 3.960 0.000 0.000 0.686 107 G C 0.082 174.955 174.900 -0.046 0.000 1.321 107 G CA -0.578 44.483 45.100 -0.065 0.000 0.813 107 G HN -0.019 nan 8.290 nan 0.000 0.599 108 V N 1.312 121.205 119.914 -0.034 0.000 2.255 108 V HA -0.222 3.899 4.120 0.000 0.000 0.247 108 V C 3.329 179.419 176.094 -0.005 0.000 1.051 108 V CA 3.830 66.118 62.300 -0.020 0.000 1.018 108 V CB -1.163 30.648 31.823 -0.021 0.000 0.641 108 V HN 1.525 nan 8.190 nan 0.000 0.445 109 T N -1.584 112.967 114.554 -0.005 0.000 2.833 109 T HA -0.081 4.270 4.350 0.000 0.000 0.269 109 T C 1.932 176.651 174.700 0.032 0.000 1.054 109 T CA 1.461 63.566 62.100 0.007 0.000 1.135 109 T CB -0.767 68.101 68.868 -0.000 0.000 0.869 109 T HN 0.489 nan 8.240 nan 0.000 0.466 110 G N 1.154 109.976 108.800 0.037 0.000 2.421 110 G HA2 -0.111 3.849 3.960 0.000 0.000 0.216 110 G HA3 -0.111 3.849 3.960 0.000 0.000 0.216 110 G C 1.637 176.639 174.900 0.169 0.000 1.171 110 G CA 0.920 46.078 45.100 0.097 0.000 0.775 110 G HN 0.485 nan 8.290 nan 0.000 0.543 111 V N 1.510 121.459 119.914 0.058 0.000 2.358 111 V HA -0.058 4.062 4.120 0.000 0.000 0.246 111 V C 3.276 179.439 176.094 0.115 0.000 1.047 111 V CA 1.853 64.182 62.300 0.049 0.000 1.035 111 V CB -0.756 31.043 31.823 -0.040 0.000 0.658 111 V HN 0.450 nan 8.190 nan 0.000 0.452 112 A N 0.533 123.396 122.820 0.071 0.000 2.067 112 A HA -0.006 4.315 4.320 0.000 0.000 0.219 112 A C 2.297 179.917 177.584 0.059 0.000 1.158 112 A CA 1.538 53.608 52.037 0.055 0.000 0.661 112 A CB -0.854 18.162 19.000 0.027 0.000 0.801 112 A HN 0.539 nan 8.150 nan 0.000 0.452 113 G N -1.521 107.323 108.800 0.073 0.000 2.484 113 G HA2 0.041 4.001 3.960 0.000 0.000 0.218 113 G HA3 0.041 4.001 3.960 0.000 0.000 0.218 113 G C 0.425 175.282 174.900 -0.072 0.000 1.130 113 G CA 0.014 45.109 45.100 -0.009 0.000 0.784 113 G HN 0.405 nan 8.290 nan 0.000 0.543 114 F N 2.749 122.690 119.950 -0.014 0.000 2.661 114 F HA 0.178 4.705 4.527 0.000 0.000 0.356 114 F C 2.162 177.951 175.800 -0.019 0.000 1.244 114 F CA 0.112 58.106 58.000 -0.011 0.000 1.290 114 F CB 0.189 39.183 39.000 -0.011 0.000 1.677 114 F HN 0.049 nan 8.300 nan 0.000 0.649 115 T N -2.528 112.055 114.554 0.049 0.000 2.821 115 T HA -0.204 4.146 4.350 0.000 0.000 0.267 115 T C 1.900 176.622 174.700 0.036 0.000 1.046 115 T CA 1.395 63.514 62.100 0.031 0.000 1.139 115 T CB -0.137 68.728 68.868 -0.005 0.000 0.871 115 T HN 0.266 nan 8.240 nan 0.000 0.454 116 N N 1.344 120.070 118.700 0.044 0.000 2.084 116 N HA -0.029 4.711 4.740 0.000 0.000 0.190 116 N C 1.936 177.469 175.510 0.037 0.000 1.030 116 N CA 1.081 54.153 53.050 0.036 0.000 0.849 116 N CB -0.918 37.595 38.487 0.043 0.000 1.012 116 N HN 0.267 nan 8.380 nan 0.000 0.423 117 V N 1.197 121.159 119.914 0.080 0.000 2.407 117 V HA -0.171 3.949 4.120 0.000 0.000 0.248 117 V C 2.242 178.319 176.094 -0.030 0.000 1.055 117 V CA 1.193 63.503 62.300 0.017 0.000 1.049 117 V CB -0.568 31.260 31.823 0.008 0.000 0.662 117 V HN 0.279 nan 8.190 nan 0.000 0.455 118 L N -0.659 120.567 121.223 0.005 0.000 2.017 118 L HA -0.191 4.149 4.340 0.000 0.000 0.208 118 L C 2.834 179.698 176.870 -0.012 0.000 1.073 118 L CA 1.744 56.582 54.840 -0.004 0.000 0.745 118 L CB -0.590 41.484 42.059 0.024 0.000 0.894 118 L HN 0.236 nan 8.230 nan 0.000 0.432 119 R N -0.482 120.011 120.500 -0.012 0.000 2.081 119 R HA -0.152 4.188 4.340 0.000 0.000 0.235 119 R C 2.299 178.563 176.300 -0.059 0.000 1.131 119 R CA 1.475 57.558 56.100 -0.028 0.000 0.960 119 R CB -0.340 29.945 30.300 -0.023 0.000 0.856 119 R HN 0.353 nan 8.270 nan 0.000 0.436 120 M N 0.423 119.984 119.600 -0.064 0.000 2.117 120 M HA -0.164 4.317 4.480 0.000 0.000 0.262 120 M C 2.223 178.428 176.300 -0.158 0.000 1.065 120 M CA 1.595 56.831 55.300 -0.107 0.000 1.114 120 M CB -0.229 32.325 32.600 -0.076 0.000 1.361 120 M HN 0.123 nan 8.290 nan 0.000 0.408 121 L N -0.560 120.616 121.223 -0.078 0.000 2.027 121 L HA -0.230 4.110 4.340 0.000 0.000 0.206 121 L C 2.604 179.461 176.870 -0.022 0.000 1.074 121 L CA 1.390 56.245 54.840 0.025 0.000 0.745 121 L CB -0.693 41.404 42.059 0.063 0.000 0.898 121 L HN 0.389 nan 8.230 nan 0.000 0.433 122 Q N -0.170 119.612 119.800 -0.030 0.000 2.226 122 Q HA -0.226 4.114 4.340 0.000 0.000 0.204 122 Q C 1.721 177.660 176.000 -0.100 0.000 0.975 122 Q CA 1.312 57.100 55.803 -0.026 0.000 0.866 122 Q CB 0.162 28.893 28.738 -0.012 0.000 0.915 122 Q HN 0.563 nan 8.270 nan 0.000 0.440 123 Q N -0.555 119.139 119.800 -0.177 0.000 2.280 123 Q HA 0.031 4.371 4.340 0.000 0.000 0.201 123 Q C -0.443 175.311 176.000 -0.409 0.000 0.890 123 Q CA -0.069 55.600 55.803 -0.223 0.000 0.947 123 Q CB 0.827 29.462 28.738 -0.170 0.000 1.081 123 Q HN 0.089 nan 8.270 nan 0.000 0.502 124 K N -0.529 119.430 120.400 -0.734 0.000 3.281 124 K HA -0.194 4.126 4.320 0.000 0.000 0.295 124 K C -0.609 175.123 176.600 -1.447 0.000 1.233 124 K CA 0.789 56.163 56.287 -1.521 0.000 0.866 124 K CB -1.934 30.107 32.500 -0.765 0.000 1.265 124 K HN 0.315 nan 8.250 nan 0.000 0.482 125 R N 0.377 120.374 120.500 -0.838 0.000 3.657 125 R HA 0.155 4.495 4.340 0.000 0.000 0.220 125 R C 0.970 177.114 176.300 -0.260 0.000 1.548 125 R CA -0.194 55.635 56.100 -0.452 0.000 1.465 125 R CB -0.484 29.669 30.300 -0.245 0.000 1.330 125 R HN 0.286 nan 8.270 nan 0.000 0.707 126 W N 0.482 121.777 121.300 -0.009 0.000 2.379 126 W HA -0.123 4.537 4.660 0.000 0.000 0.307 126 W C 1.319 177.837 176.519 -0.001 0.000 1.200 126 W CA 0.129 57.474 57.345 0.002 0.000 1.297 126 W CB 0.021 29.493 29.460 0.019 0.000 1.140 126 W HN 0.349 nan 8.180 nan 0.000 0.507 127 D N 0.683 121.203 120.400 0.201 0.000 2.117 127 D HA -0.172 4.469 4.640 0.000 0.000 0.197 127 D C 1.771 178.107 176.300 0.060 0.000 0.987 127 D CA 1.572 55.638 54.000 0.109 0.000 0.829 127 D CB -0.575 40.267 40.800 0.070 0.000 0.961 127 D HN 0.350 nan 8.370 nan 0.000 0.460 128 E N 0.818 121.036 120.200 0.029 0.000 2.077 128 E HA -0.131 4.219 4.350 0.000 0.000 0.193 128 E C 2.153 178.762 176.600 0.015 0.000 0.989 128 E CA 0.993 57.397 56.400 0.007 0.000 0.800 128 E CB -0.082 29.605 29.700 -0.023 0.000 0.746 128 E HN 0.190 nan 8.360 nan 0.000 0.452 129 A N 1.637 124.471 122.820 0.024 0.000 1.908 129 A HA -0.170 4.151 4.320 0.000 0.000 0.218 129 A C 2.408 179.998 177.584 0.011 0.000 1.181 129 A CA 1.890 53.930 52.037 0.006 0.000 0.627 129 A CB -0.683 18.325 19.000 0.014 0.000 0.818 129 A HN 0.303 nan 8.150 nan 0.000 0.445 130 A N -0.761 122.090 122.820 0.052 0.000 1.873 130 A HA 0.046 4.367 4.320 0.000 0.000 0.215 130 A C 2.236 179.806 177.584 -0.022 0.000 1.186 130 A CA 1.640 53.698 52.037 0.034 0.000 0.616 130 A CB -0.961 18.072 19.000 0.056 0.000 0.823 130 A HN 0.379 nan 8.150 nan 0.000 0.442 131 V N 0.861 120.770 119.914 -0.008 0.000 2.287 131 V HA -0.310 3.810 4.120 0.000 0.000 0.248 131 V C 2.316 178.411 176.094 0.001 0.000 1.053 131 V CA 2.478 64.769 62.300 -0.016 0.000 1.027 131 V CB -1.113 30.712 31.823 0.002 0.000 0.646 131 V HN 0.608 nan 8.190 nan 0.000 0.447 132 N N -0.032 118.684 118.700 0.025 0.000 2.120 132 N HA -0.093 4.647 4.740 0.000 0.000 0.188 132 N C 1.695 177.254 175.510 0.082 0.000 1.024 132 N CA 1.164 54.255 53.050 0.068 0.000 0.852 132 N CB -0.400 38.134 38.487 0.079 0.000 1.003 132 N HN 0.367 nan 8.380 nan 0.000 0.424 133 L N 0.068 121.309 121.223 0.031 0.000 2.127 133 L HA -0.142 4.198 4.340 0.000 0.000 0.211 133 L C 1.930 178.810 176.870 0.016 0.000 1.089 133 L CA 1.073 55.934 54.840 0.036 0.000 0.757 133 L CB -0.435 41.675 42.059 0.084 0.000 0.899 133 L HN 0.204 nan 8.230 nan 0.000 0.434 134 A N -0.630 122.127 122.820 -0.105 0.000 2.235 134 A HA -0.081 4.239 4.320 0.000 0.000 0.208 134 A C 2.023 179.663 177.584 0.093 0.000 1.172 134 A CA 0.747 52.648 52.037 -0.226 0.000 0.786 134 A CB -0.227 18.550 19.000 -0.371 0.000 0.804 134 A HN 0.357 nan 8.150 nan 0.000 0.479 135 K N 0.698 121.174 120.400 0.127 0.000 2.379 135 K HA 0.056 4.377 4.320 0.000 0.000 0.194 135 K C 0.766 177.505 176.600 0.231 0.000 1.031 135 K CA 0.494 56.883 56.287 0.169 0.000 1.037 135 K CB 0.207 32.794 32.500 0.145 0.000 0.824 135 K HN 0.537 nan 8.250 nan 0.000 0.516 136 S N 0.682 116.550 115.700 0.280 0.000 2.584 136 S HA 0.131 4.602 4.470 0.000 0.000 0.270 136 S C 0.992 175.766 174.600 0.291 0.000 1.346 136 S CA -0.547 57.867 58.200 0.357 0.000 1.018 136 S CB 1.406 64.793 63.200 0.313 0.000 0.899 136 S HN 0.133 nan 8.310 nan 0.000 0.542 137 R N -0.120 120.556 120.500 0.294 0.000 2.120 137 R HA -0.090 4.251 4.340 0.000 0.000 0.234 137 R C 1.977 178.409 176.300 0.221 0.000 1.123 137 R CA 1.565 57.789 56.100 0.208 0.000 0.975 137 R CB -0.425 29.991 30.300 0.194 0.000 0.866 137 R HN 0.898 nan 8.270 nan 0.000 0.446 138 W N 0.938 122.311 121.300 0.121 0.000 2.301 138 W HA -0.334 4.326 4.660 0.000 0.000 0.325 138 W C 2.033 178.610 176.519 0.097 0.000 1.250 138 W CA 1.770 59.171 57.345 0.094 0.000 1.261 138 W CB -0.976 28.517 29.460 0.056 0.000 1.157 138 W HN 0.122 nan 8.180 nan 0.000 0.473 139 Y N 1.617 121.743 120.300 -0.290 0.000 2.184 139 Y HA -0.149 4.401 4.550 0.000 0.000 0.290 139 Y C 2.378 178.131 175.900 -0.244 0.000 1.129 139 Y CA 2.565 60.362 58.100 -0.505 0.000 1.144 139 Y CB -1.104 37.135 38.460 -0.368 0.000 0.995 139 Y HN -0.048 nan 8.280 nan 0.000 0.513 140 N N -0.058 118.484 118.700 -0.264 0.000 2.244 140 N HA -0.151 4.590 4.740 0.000 0.000 0.183 140 N C 1.500 176.851 175.510 -0.266 0.000 1.016 140 N CA 1.117 53.983 53.050 -0.306 0.000 0.866 140 N CB -0.132 38.334 38.487 -0.035 0.000 0.980 140 N HN 0.525 nan 8.380 nan 0.000 0.430 141 Q N -0.616 119.081 119.800 -0.171 0.000 2.378 141 Q HA 0.021 4.361 4.340 0.000 0.000 0.205 141 Q C 0.404 176.299 176.000 -0.175 0.000 0.954 141 Q CA 0.323 56.050 55.803 -0.126 0.000 0.901 141 Q CB 0.154 28.871 28.738 -0.034 0.000 0.981 141 Q HN 0.222 nan 8.270 nan 0.000 0.483 142 c N 0.561 119.003 118.600 -0.264 0.000 3.253 142 c HA 0.309 4.879 4.570 0.000 0.000 0.230 142 c C -1.899 171.971 174.090 -0.366 0.000 1.124 142 c CA -1.257 54.926 56.329 -0.243 0.000 1.143 142 c CB 0.168 42.602 42.510 -0.127 0.000 1.794 142 c HN 0.125 nan 8.230 nan 0.000 0.617 143 P HA -0.087 nan 4.420 nan 0.000 0.215 143 P C 1.151 178.317 177.300 -0.223 0.000 1.153 143 P CA 1.635 64.369 63.100 -0.610 0.000 0.853 143 P CB 0.251 31.590 31.700 -0.603 0.000 0.788 144 D N -1.304 119.004 120.400 -0.152 0.000 2.218 144 D HA -0.137 4.503 4.640 0.000 0.000 0.204 144 D C 2.001 178.275 176.300 -0.042 0.000 0.976 144 D CA 0.881 54.837 54.000 -0.072 0.000 0.853 144 D CB -0.348 40.419 40.800 -0.056 0.000 0.939 144 D HN 0.148 nan 8.370 nan 0.000 0.481 145 R N -0.113 120.357 120.500 -0.049 0.000 2.200 145 R HA 0.121 4.461 4.340 0.000 0.000 0.208 145 R C 1.543 177.865 176.300 0.036 0.000 1.033 145 R CA 0.837 56.954 56.100 0.028 0.000 1.000 145 R CB 0.248 30.590 30.300 0.071 0.000 0.906 145 R HN 0.066 nan 8.270 nan 0.000 0.462 146 A N 0.997 123.742 122.820 -0.124 0.000 2.229 146 A HA 0.025 4.346 4.320 0.000 0.000 0.211 146 A C 1.691 179.223 177.584 -0.087 0.000 1.193 146 A CA 0.062 51.937 52.037 -0.271 0.000 0.879 146 A CB 0.030 18.343 19.000 -1.145 0.000 0.911 146 A HN 0.365 nan 8.150 nan 0.000 0.492 147 K N 0.462 120.864 120.400 0.004 0.000 2.063 147 K HA -0.171 4.149 4.320 0.000 0.000 0.208 147 K C 1.786 178.364 176.600 -0.038 0.000 1.048 147 K CA 1.611 57.913 56.287 0.026 0.000 0.928 147 K CB -0.351 32.184 32.500 0.059 0.000 0.713 147 K HN 0.353 nan 8.250 nan 0.000 0.442 148 R N 0.898 121.357 120.500 -0.069 0.000 2.115 148 R HA -0.006 4.335 4.340 0.000 0.000 0.226 148 R C 2.416 178.707 176.300 -0.015 0.000 1.100 148 R CA 1.071 57.058 56.100 -0.187 0.000 0.980 148 R CB -0.360 29.598 30.300 -0.570 0.000 0.875 148 R HN 0.041 nan 8.270 nan 0.000 0.445 149 V N 1.591 121.584 119.914 0.132 0.000 2.295 149 V HA -0.246 3.874 4.120 0.000 0.000 0.246 149 V C 2.279 178.443 176.094 0.117 0.000 1.049 149 V CA 1.729 64.124 62.300 0.158 0.000 1.024 149 V CB -0.412 31.640 31.823 0.381 0.000 0.648 149 V HN 0.256 nan 8.190 nan 0.000 0.447 150 I N 0.191 120.868 120.570 0.179 0.000 2.127 150 I HA -0.260 3.910 4.170 0.000 0.000 0.241 150 I C 2.592 178.769 176.117 0.099 0.000 1.075 150 I CA 2.035 63.447 61.300 0.186 0.000 1.334 150 I CB -0.894 37.095 38.000 -0.020 0.000 1.040 150 I HN 0.318 nan 8.210 nan 0.000 0.405 151 T N 0.104 114.660 114.554 0.003 0.000 2.699 151 T HA -0.190 4.160 4.350 0.000 0.000 0.268 151 T C 1.868 176.539 174.700 -0.049 0.000 1.036 151 T CA 2.112 64.195 62.100 -0.028 0.000 1.147 151 T CB -0.472 68.358 68.868 -0.064 0.000 0.862 151 T HN 0.396 nan 8.240 nan 0.000 0.446 152 T N 1.585 116.089 114.554 -0.083 0.000 2.821 152 T HA -0.011 4.339 4.350 0.000 0.000 0.267 152 T C 1.562 176.102 174.700 -0.266 0.000 1.046 152 T CA 0.860 62.839 62.100 -0.202 0.000 1.139 152 T CB -0.466 68.266 68.868 -0.227 0.000 0.871 152 T HN 0.258 nan 8.240 nan 0.000 0.454 153 F N 1.430 121.312 119.950 -0.113 0.000 2.171 153 F HA 0.042 4.569 4.527 0.000 0.000 0.300 153 F C 2.551 178.251 175.800 -0.165 0.000 1.090 153 F CA 0.641 58.560 58.000 -0.134 0.000 1.293 153 F CB -0.442 38.563 39.000 0.009 0.000 1.013 153 F HN -0.004 nan 8.300 nan 0.000 0.486 154 R N -0.209 120.349 120.500 0.096 0.000 2.075 154 R HA -0.141 4.199 4.340 0.000 0.000 0.232 154 R C 2.153 178.405 176.300 -0.079 0.000 1.126 154 R CA 2.035 58.176 56.100 0.067 0.000 0.963 154 R CB -0.330 30.006 30.300 0.060 0.000 0.858 154 R HN 0.439 nan 8.270 nan 0.000 0.435 155 T N -4.883 109.575 114.554 -0.160 0.000 3.023 155 T HA 0.170 4.520 4.350 0.000 0.000 0.249 155 T C 1.292 175.813 174.700 -0.300 0.000 1.050 155 T CA 0.591 62.582 62.100 -0.182 0.000 1.088 155 T CB 0.608 69.406 68.868 -0.117 0.000 0.946 155 T HN 0.345 nan 8.240 nan 0.000 0.480 156 G N 2.059 110.618 108.800 -0.402 0.000 2.179 156 G HA2 -0.226 3.735 3.960 0.000 0.000 0.257 156 G HA3 -0.226 3.735 3.960 0.000 0.000 0.257 156 G C 0.242 174.916 174.900 -0.378 0.000 1.010 156 G CA 0.896 45.721 45.100 -0.459 0.000 0.736 156 G HN 1.247 nan 8.290 nan 0.000 0.513 157 T N -4.757 109.609 114.554 -0.314 0.000 2.927 157 T HA 0.574 4.924 4.350 0.000 0.000 0.286 157 T C 0.553 175.097 174.700 -0.260 0.000 1.040 157 T CA -0.515 61.442 62.100 -0.239 0.000 1.010 157 T CB 1.381 70.200 68.868 -0.082 0.000 1.177 157 T HN 0.250 nan 8.240 nan 0.000 0.546 158 W N 0.104 121.405 121.300 0.001 0.000 3.388 158 W HA 0.230 4.890 4.660 0.000 0.000 0.324 158 W C 0.925 177.504 176.519 0.100 0.000 1.250 158 W CA -0.484 56.900 57.345 0.066 0.000 1.809 158 W CB -0.017 29.461 29.460 0.030 0.000 1.083 158 W HN 0.768 nan 8.180 nan 0.000 0.685 159 D N 0.657 121.180 120.400 0.205 0.000 2.182 159 D HA -0.205 4.435 4.640 0.000 0.000 0.201 159 D C 2.262 178.609 176.300 0.079 0.000 0.986 159 D CA 1.676 55.748 54.000 0.120 0.000 0.847 159 D CB -0.388 40.439 40.800 0.045 0.000 0.942 159 D HN 0.131 nan 8.370 nan 0.000 0.467 160 A N -0.853 121.990 122.820 0.039 0.000 2.119 160 A HA -0.118 4.202 4.320 0.000 0.000 0.217 160 A C 1.249 178.667 177.584 -0.278 0.000 1.153 160 A CA 0.802 52.747 52.037 -0.154 0.000 0.692 160 A CB -0.521 18.311 19.000 -0.281 0.000 0.799 160 A HN 0.317 nan 8.150 nan 0.000 0.458 161 Y N -0.261 120.113 120.300 0.123 0.000 2.444 161 Y HA 0.163 4.713 4.550 0.000 0.000 0.249 161 Y C 0.937 176.870 175.900 0.055 0.000 1.134 161 Y CA -0.261 57.905 58.100 0.109 0.000 1.261 161 Y CB 0.434 39.007 38.460 0.188 0.000 1.143 161 Y HN 0.007 nan 8.280 nan 0.000 0.523 162 K N 0.000 120.497 120.400 0.162 0.000 2.780 162 K HA 0.000 4.320 4.320 0.000 0.000 0.191 162 K CA 0.000 56.340 56.287 0.089 0.000 0.838 162 K CB 0.000 32.548 32.500 0.081 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543