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 2zv3_1_H DATA FIRST_RESID 1 DATA SEQUENCE MKMVVVIRND LGMGKGKMVA QGGHAIIEAF LDAKRKXXXA VDEWLREGQK DATA SEQUENCE KVVVKVNSEK ELIDIYNKAR SEGLPCSIIR DAGHTQLEPG TLTAVAIGPE DATA SEQUENCE XXXXXXXXXG HLKLL 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 0.000 176.495 176.300 0.325 0.000 1.140 1 M CA 0.000 55.399 55.300 0.164 0.000 0.988 1 M CB 0.000 32.721 32.600 0.201 0.000 1.302 2 K N 0.577 121.096 120.400 0.199 0.000 2.444 2 K HA 0.869 5.189 4.320 0.000 0.000 0.252 2 K C -1.243 175.413 176.600 0.094 0.000 0.993 2 K CA -1.023 55.453 56.287 0.315 0.000 0.847 2 K CB 2.681 35.310 32.500 0.215 0.000 1.340 2 K HN 0.483 nan 8.250 nan 0.000 0.446 3 M N 2.389 122.104 119.600 0.192 0.000 2.436 3 M HA 0.353 4.833 4.480 0.000 0.000 0.331 3 M C -1.619 174.730 176.300 0.082 0.000 1.135 3 M CA -0.906 54.394 55.300 0.000 0.000 0.987 3 M CB 1.886 34.447 32.600 -0.064 0.000 1.687 3 M HN 0.557 nan 8.290 nan 0.000 0.445 4 V N 5.010 124.943 119.914 0.031 0.000 2.459 4 V HA 0.517 4.637 4.120 0.000 0.000 0.295 4 V C -0.595 175.526 176.094 0.045 0.000 1.029 4 V CA -0.802 61.526 62.300 0.046 0.000 0.874 4 V CB 1.537 33.378 31.823 0.030 0.000 0.985 4 V HN 0.675 nan 8.190 nan 0.000 0.438 5 V N 5.267 125.213 119.914 0.053 0.000 2.384 5 V HA 0.449 4.569 4.120 0.000 0.000 0.287 5 V C -0.197 175.921 176.094 0.041 0.000 1.020 5 V CA -0.580 61.749 62.300 0.049 0.000 0.850 5 V CB 1.872 33.726 31.823 0.052 0.000 0.987 5 V HN 0.643 nan 8.190 nan 0.000 0.436 6 V N 6.154 126.092 119.914 0.039 0.000 2.347 6 V HA 0.508 4.628 4.120 0.000 0.000 0.280 6 V C -0.158 175.952 176.094 0.026 0.000 1.021 6 V CA -0.441 61.880 62.300 0.035 0.000 0.847 6 V CB 1.424 33.271 31.823 0.041 0.000 0.990 6 V HN 0.575 nan 8.190 nan 0.000 0.444 7 I N 4.246 124.829 120.570 0.021 0.000 2.530 7 I HA 0.506 4.676 4.170 0.000 0.000 0.297 7 I C 0.449 176.574 176.117 0.012 0.000 1.011 7 I CA -0.786 60.523 61.300 0.015 0.000 1.107 7 I CB 1.966 39.974 38.000 0.012 0.000 1.285 7 I HN 0.512 nan 8.210 nan 0.000 0.436 8 R N 3.078 123.583 120.500 0.008 0.000 2.442 8 R HA 0.042 4.382 4.340 0.000 0.000 0.291 8 R C 0.346 176.649 176.300 0.005 0.000 1.069 8 R CA -0.011 56.093 56.100 0.006 0.000 1.022 8 R CB 0.475 30.776 30.300 0.001 0.000 0.976 8 R HN 0.498 nan 8.270 nan 0.000 0.443 9 N N 1.327 120.031 118.700 0.006 0.000 2.203 9 N HA -0.058 4.682 4.740 0.000 0.000 0.207 9 N C 0.102 175.614 175.510 0.003 0.000 1.130 9 N CA 0.117 53.170 53.050 0.005 0.000 0.861 9 N CB 0.502 38.993 38.487 0.008 0.000 1.005 9 N HN 0.571 nan 8.380 nan 0.000 0.507 10 D N -0.912 119.490 120.400 0.002 0.000 2.433 10 D HA 0.007 4.647 4.640 0.000 0.000 0.211 10 D C 0.966 177.264 176.300 -0.003 0.000 1.114 10 D CA -0.018 53.982 54.000 0.000 0.000 0.837 10 D CB -0.024 40.776 40.800 0.001 0.000 0.984 10 D HN 0.262 nan 8.370 nan 0.000 0.505 11 L N 0.375 121.595 121.223 -0.004 0.000 2.592 11 L HA 0.282 4.622 4.340 0.000 0.000 0.227 11 L C 1.517 178.382 176.870 -0.008 0.000 1.127 11 L CA 0.461 55.296 54.840 -0.007 0.000 0.884 11 L CB 0.020 42.073 42.059 -0.010 0.000 1.065 11 L HN 0.216 nan 8.230 nan 0.000 0.457 12 G N 0.299 109.096 108.800 -0.006 0.000 2.153 12 G HA2 -0.324 3.636 3.960 0.000 0.000 0.252 12 G HA3 -0.324 3.636 3.960 0.000 0.000 0.252 12 G C 0.410 175.306 174.900 -0.006 0.000 0.994 12 G CA -0.045 45.051 45.100 -0.006 0.000 0.698 12 G HN 0.275 nan 8.290 nan 0.000 0.521 13 M N 0.947 120.544 119.600 -0.006 0.000 2.248 13 M HA 0.345 4.825 4.480 0.000 0.000 0.345 13 M C 1.393 177.690 176.300 -0.004 0.000 1.243 13 M CA 0.914 56.210 55.300 -0.006 0.000 1.090 13 M CB 0.390 32.987 32.600 -0.005 0.000 1.683 13 M HN 0.283 nan 8.290 nan 0.000 0.450 14 G N 2.443 111.240 108.800 -0.004 0.000 2.537 14 G HA2 0.198 4.158 3.960 0.000 0.000 0.273 14 G HA3 0.198 4.158 3.960 0.000 0.000 0.273 14 G C 0.516 175.414 174.900 -0.003 0.000 1.189 14 G CA -0.634 44.465 45.100 -0.003 0.000 0.881 14 G HN 0.838 nan 8.290 nan 0.000 0.535 15 K N 0.617 121.015 120.400 -0.003 0.000 2.052 15 K HA -0.194 4.126 4.320 0.000 0.000 0.215 15 K C 2.667 179.262 176.600 -0.008 0.000 1.053 15 K CA 1.772 58.056 56.287 -0.005 0.000 0.934 15 K CB -0.401 32.096 32.500 -0.004 0.000 0.717 15 K HN 0.529 nan 8.250 nan 0.000 0.450 16 G N 1.745 110.541 108.800 -0.007 0.000 2.446 16 G HA2 -0.301 3.659 3.960 0.000 0.000 0.217 16 G HA3 -0.301 3.659 3.960 0.000 0.000 0.217 16 G C 1.286 176.179 174.900 -0.011 0.000 1.168 16 G CA 1.302 46.397 45.100 -0.008 0.000 0.771 16 G HN 0.272 nan 8.290 nan 0.000 0.551 17 K N -0.087 120.310 120.400 -0.005 0.000 2.009 17 K HA 0.018 4.338 4.320 0.000 0.000 0.210 17 K C 2.669 179.262 176.600 -0.012 0.000 1.049 17 K CA 1.488 57.774 56.287 -0.002 0.000 0.929 17 K CB -0.304 32.197 32.500 0.001 0.000 0.714 17 K HN 0.266 nan 8.250 nan 0.000 0.440 18 M N 0.566 120.159 119.600 -0.012 0.000 2.080 18 M HA -0.199 4.281 4.480 0.000 0.000 0.260 18 M C 2.247 178.529 176.300 -0.030 0.000 1.068 18 M CA 1.469 56.761 55.300 -0.013 0.000 1.109 18 M CB -0.479 32.116 32.600 -0.007 0.000 1.342 18 M HN -0.022 nan 8.290 nan 0.000 0.405 19 V N 0.428 120.321 119.914 -0.035 0.000 2.332 19 V HA -0.274 3.846 4.120 0.000 0.000 0.248 19 V C 2.635 178.667 176.094 -0.103 0.000 1.055 19 V CA 2.071 64.340 62.300 -0.051 0.000 1.038 19 V CB -1.220 30.579 31.823 -0.041 0.000 0.651 19 V HN 0.532 nan 8.190 nan 0.000 0.450 20 A N -0.871 121.877 122.820 -0.121 0.000 1.873 20 A HA -0.191 4.129 4.320 0.000 0.000 0.215 20 A C 2.194 179.509 177.584 -0.449 0.000 1.186 20 A CA 1.387 53.270 52.037 -0.255 0.000 0.616 20 A CB -0.412 18.511 19.000 -0.128 0.000 0.823 20 A HN 0.515 nan 8.150 nan 0.000 0.442 21 Q N -0.394 119.308 119.800 -0.164 0.000 2.079 21 Q HA -0.099 4.241 4.340 0.000 0.000 0.200 21 Q C 2.222 178.199 176.000 -0.039 0.000 0.974 21 Q CA 1.545 57.337 55.803 -0.019 0.000 0.840 21 Q CB -1.117 27.650 28.738 0.049 0.000 0.898 21 Q HN 0.635 nan 8.270 nan 0.000 0.430 22 G N 0.710 109.479 108.800 -0.052 0.000 2.440 22 G HA2 -0.226 3.734 3.960 0.000 0.000 0.218 22 G HA3 -0.226 3.734 3.960 0.000 0.000 0.218 22 G C 1.516 176.392 174.900 -0.039 0.000 1.154 22 G CA 1.056 46.142 45.100 -0.023 0.000 0.767 22 G HN 0.488 nan 8.290 nan 0.000 0.552 23 G N 0.223 108.947 108.800 -0.127 0.000 2.459 23 G HA2 -0.251 3.709 3.960 0.000 0.000 0.217 23 G HA3 -0.251 3.709 3.960 0.000 0.000 0.217 23 G C 1.619 176.472 174.900 -0.077 0.000 1.183 23 G CA 1.238 46.256 45.100 -0.137 0.000 0.776 23 G HN 0.491 nan 8.290 nan 0.000 0.552 24 H N 1.047 120.131 119.070 0.022 0.000 2.319 24 H HA -0.043 4.513 4.556 0.000 0.000 0.299 24 H C 2.974 178.320 175.328 0.030 0.000 1.092 24 H CA 1.345 57.408 56.048 0.024 0.000 1.302 24 H CB -0.937 28.837 29.762 0.020 0.000 1.373 24 H HN 0.385 nan 8.280 nan 0.000 0.497 25 A N 1.066 123.972 122.820 0.143 0.000 1.940 25 A HA -0.132 4.188 4.320 0.000 0.000 0.219 25 A C 2.741 180.379 177.584 0.090 0.000 1.176 25 A CA 1.423 53.516 52.037 0.094 0.000 0.631 25 A CB -0.806 18.232 19.000 0.064 0.000 0.814 25 A HN 0.298 nan 8.150 nan 0.000 0.446 26 I N 0.394 121.014 120.570 0.083 0.000 2.110 26 I HA -0.245 3.925 4.170 0.000 0.000 0.236 26 I C 2.471 178.666 176.117 0.131 0.000 1.068 26 I CA 1.752 63.111 61.300 0.099 0.000 1.333 26 I CB -0.453 37.596 38.000 0.081 0.000 1.054 26 I HN 0.519 nan 8.210 nan 0.000 0.402 27 I N -1.064 119.566 120.570 0.099 0.000 2.423 27 I HA -0.217 3.953 4.170 0.000 0.000 0.254 27 I C 2.134 178.358 176.117 0.177 0.000 1.151 27 I CA 1.468 62.837 61.300 0.114 0.000 1.421 27 I CB -0.643 37.405 38.000 0.081 0.000 1.079 27 I HN 0.273 nan 8.210 nan 0.000 0.431 28 E N 2.119 122.404 120.200 0.142 0.000 2.021 28 E HA -0.037 4.313 4.350 0.000 0.000 0.189 28 E C 2.497 179.168 176.600 0.118 0.000 0.980 28 E CA 1.409 57.881 56.400 0.120 0.000 0.803 28 E CB -0.345 29.410 29.700 0.091 0.000 0.766 28 E HN 0.580 nan 8.360 nan 0.000 0.449 29 A N 0.675 123.559 122.820 0.107 0.000 2.131 29 A HA -0.169 4.151 4.320 0.000 0.000 0.220 29 A C 1.938 179.557 177.584 0.059 0.000 1.158 29 A CA 0.999 53.075 52.037 0.065 0.000 0.665 29 A CB -0.669 18.356 19.000 0.041 0.000 0.795 29 A HN 0.251 nan 8.150 nan 0.000 0.460 30 F N 0.142 120.077 119.950 -0.025 0.000 2.123 30 F HA 0.023 4.550 4.527 -0.000 0.000 0.289 30 F C 1.893 177.694 175.800 0.002 0.000 1.099 30 F CA 1.368 59.355 58.000 -0.022 0.000 1.234 30 F CB -0.236 38.795 39.000 0.052 0.000 1.034 30 F HN 0.111 nan 8.300 nan 0.000 0.479 31 L N 0.276 121.641 121.223 0.237 0.000 2.081 31 L HA -0.277 4.063 4.340 0.000 0.000 0.212 31 L C 1.951 178.801 176.870 -0.032 0.000 1.080 31 L CA 1.762 56.656 54.840 0.090 0.000 0.754 31 L CB -0.931 41.210 42.059 0.137 0.000 0.893 31 L HN 0.182 nan 8.230 nan 0.000 0.433 32 D N 0.260 120.651 120.400 -0.014 0.000 2.311 32 D HA -0.161 4.479 4.640 0.000 0.000 0.212 32 D C 1.934 178.167 176.300 -0.112 0.000 0.972 32 D CA 0.963 54.937 54.000 -0.044 0.000 0.887 32 D CB 0.120 40.911 40.800 -0.016 0.000 0.915 32 D HN 0.297 nan 8.370 nan 0.000 0.497 33 A N -0.006 122.687 122.820 -0.212 0.000 2.277 33 A HA -0.130 4.190 4.320 0.000 0.000 0.208 33 A C 1.915 179.372 177.584 -0.212 0.000 1.202 33 A CA 0.516 52.385 52.037 -0.281 0.000 0.762 33 A CB -0.406 18.280 19.000 -0.524 0.000 0.770 33 A HN 0.176 nan 8.150 nan 0.000 0.487 34 K N -0.052 120.259 120.400 -0.149 0.000 2.063 34 K HA -0.121 4.199 4.320 0.000 0.000 0.208 34 K C 1.017 177.570 176.600 -0.077 0.000 1.048 34 K CA 1.216 57.445 56.287 -0.097 0.000 0.928 34 K CB -0.107 32.356 32.500 -0.061 0.000 0.713 34 K HN 0.402 nan 8.250 nan 0.000 0.442 35 R N 0.879 121.334 120.500 -0.075 0.000 3.081 35 R HA 0.138 4.478 4.340 0.000 0.000 0.280 35 R C -0.025 176.234 176.300 -0.068 0.000 1.372 35 R CA 0.132 56.196 56.100 -0.060 0.000 1.242 35 R CB 0.329 30.598 30.300 -0.051 0.000 1.316 35 R HN -0.024 nan 8.270 nan 0.000 0.585 41 V N 1.168 121.101 119.914 0.031 0.000 2.341 41 V HA -0.049 4.071 4.120 0.000 0.000 0.240 41 V C 1.976 178.203 176.094 0.222 0.000 1.035 41 V CA 2.182 64.550 62.300 0.114 0.000 1.033 41 V CB -0.663 31.110 31.823 -0.083 0.000 0.678 41 V HN 0.501 nan 8.190 nan 0.000 0.464 42 D N 0.210 120.684 120.400 0.123 0.000 2.203 42 D HA -0.242 4.398 4.640 0.000 0.000 0.199 42 D C 2.017 178.391 176.300 0.122 0.000 0.997 42 D CA 1.819 55.891 54.000 0.118 0.000 0.863 42 D CB -0.121 40.721 40.800 0.069 0.000 0.928 42 D HN 0.704 nan 8.370 nan 0.000 0.458 43 E N -0.444 119.833 120.200 0.129 0.000 2.015 43 E HA -0.186 4.164 4.350 0.000 0.000 0.191 43 E C 2.059 178.764 176.600 0.175 0.000 0.991 43 E CA 1.047 57.520 56.400 0.121 0.000 0.802 43 E CB -0.697 29.068 29.700 0.109 0.000 0.759 43 E HN 0.347 nan 8.360 nan 0.000 0.447 44 W N 1.220 122.539 121.300 0.032 0.000 2.318 44 W HA -0.209 4.451 4.660 0.000 0.000 0.313 44 W C 1.874 178.431 176.519 0.063 0.000 1.221 44 W CA 2.284 59.658 57.345 0.048 0.000 1.266 44 W CB -0.539 28.959 29.460 0.062 0.000 1.150 44 W HN 0.181 nan 8.180 nan 0.000 0.496 45 L N 0.122 121.430 121.223 0.142 0.000 1.989 45 L HA -0.237 4.103 4.340 0.000 0.000 0.211 45 L C 2.696 179.515 176.870 -0.085 0.000 1.071 45 L CA 1.918 56.737 54.840 -0.036 0.000 0.749 45 L CB -0.966 41.171 42.059 0.130 0.000 0.890 45 L HN -0.097 nan 8.230 nan 0.000 0.431 46 R N -0.302 120.192 120.500 -0.009 0.000 2.237 46 R HA -0.161 4.179 4.340 0.000 0.000 0.219 46 R C 1.918 178.192 176.300 -0.044 0.000 1.080 46 R CA 0.860 56.949 56.100 -0.020 0.000 0.995 46 R CB -0.161 30.145 30.300 0.011 0.000 0.875 46 R HN 0.439 nan 8.270 nan 0.000 0.462 47 E N -0.086 120.079 120.200 -0.058 0.000 2.478 47 E HA -0.029 4.321 4.350 0.000 0.000 0.194 47 E C 0.482 177.005 176.600 -0.128 0.000 1.045 47 E CA 0.532 56.895 56.400 -0.061 0.000 0.868 47 E CB 0.389 30.086 29.700 -0.006 0.000 0.885 47 E HN 0.406 nan 8.360 nan 0.000 0.505 48 G N 1.862 110.534 108.800 -0.214 0.000 2.154 48 G HA2 -0.329 3.631 3.960 0.000 0.000 0.186 48 G HA3 -0.329 3.631 3.960 0.000 0.000 0.186 48 G C -0.017 174.628 174.900 -0.424 0.000 1.000 48 G CA -0.005 44.948 45.100 -0.245 0.000 0.664 48 G HN 0.443 nan 8.290 nan 0.000 0.513 49 Q N -0.508 118.808 119.800 -0.805 0.000 2.417 49 Q HA -0.280 4.060 4.340 0.000 0.000 0.350 49 Q C 0.300 175.890 176.000 -0.684 0.000 1.364 49 Q CA 1.597 56.391 55.803 -1.682 0.000 1.024 49 Q CB -1.412 26.206 28.738 -1.867 0.000 1.235 49 Q HN 0.791 nan 8.270 nan 0.000 0.388 50 K N 1.528 121.798 120.400 -0.217 0.000 2.524 50 K HA 0.040 4.360 4.320 0.000 0.000 0.279 50 K C -0.659 176.114 176.600 0.288 0.000 0.993 50 K CA 0.514 56.843 56.287 0.070 0.000 1.030 50 K CB 0.524 33.090 32.500 0.111 0.000 0.891 50 K HN 0.386 nan 8.250 nan 0.000 0.488 51 K N 3.227 123.737 120.400 0.183 0.000 2.541 51 K HA 0.238 4.558 4.320 0.000 0.000 0.250 51 K C -1.533 175.137 176.600 0.117 0.000 0.950 51 K CA -0.789 55.620 56.287 0.204 0.000 0.805 51 K CB 2.360 34.976 32.500 0.193 0.000 1.166 51 K HN 0.323 nan 8.250 nan 0.000 0.430 52 V N 4.411 124.388 119.914 0.105 0.000 2.334 52 V HA 0.329 4.449 4.120 0.000 0.000 0.281 52 V C -0.792 175.337 176.094 0.059 0.000 1.016 52 V CA -0.567 61.773 62.300 0.068 0.000 0.832 52 V CB 1.314 33.172 31.823 0.058 0.000 0.999 52 V HN 0.480 nan 8.190 nan 0.000 0.439 53 V N 8.134 128.077 119.914 0.048 0.000 2.432 53 V HA 0.450 4.570 4.120 0.000 0.000 0.271 53 V C 0.386 176.500 176.094 0.034 0.000 1.046 53 V CA 0.070 62.394 62.300 0.040 0.000 0.945 53 V CB 1.109 32.952 31.823 0.033 0.000 0.992 53 V HN 0.861 nan 8.190 nan 0.000 0.471 54 V N 2.825 122.759 119.914 0.034 0.000 3.177 54 V HA 0.817 4.937 4.120 0.000 0.000 0.319 54 V C -0.405 175.707 176.094 0.029 0.000 1.125 54 V CA -1.039 61.280 62.300 0.032 0.000 1.029 54 V CB 1.916 33.759 31.823 0.035 0.000 1.119 54 V HN 0.923 nan 8.190 nan 0.000 0.452 55 K N 0.602 121.019 120.400 0.028 0.000 2.443 55 K HA 0.901 5.221 4.320 0.000 0.000 0.251 55 K C -1.283 175.333 176.600 0.026 0.000 0.972 55 K CA -0.697 55.604 56.287 0.024 0.000 0.833 55 K CB 2.453 34.964 32.500 0.020 0.000 1.317 55 K HN 1.251 nan 8.250 nan 0.000 0.441 56 V N -1.884 118.043 119.914 0.022 0.000 3.114 56 V HA 0.494 4.614 4.120 0.000 0.000 0.308 56 V C -0.930 175.172 176.094 0.015 0.000 1.168 56 V CA -0.976 61.337 62.300 0.021 0.000 1.015 56 V CB 2.015 33.853 31.823 0.024 0.000 1.050 56 V HN 0.945 nan 8.190 nan 0.000 0.433 57 N N 1.826 120.533 118.700 0.013 0.000 2.480 57 N HA 0.374 5.114 4.740 0.000 0.000 0.281 57 N C -0.256 175.258 175.510 0.006 0.000 1.381 57 N CA 0.554 53.609 53.050 0.008 0.000 0.903 57 N CB 1.054 39.545 38.487 0.007 0.000 1.274 57 N HN 1.084 nan 8.380 nan 0.000 0.505 58 S N -1.970 113.735 115.700 0.007 0.000 2.597 58 S HA 0.160 4.630 4.470 0.000 0.000 0.274 58 S C 0.463 175.066 174.600 0.005 0.000 1.132 58 S CA -0.768 57.435 58.200 0.005 0.000 0.835 58 S CB 2.140 65.344 63.200 0.007 0.000 1.092 58 S HN 0.078 nan 8.310 nan 0.000 0.457 59 E N 1.561 121.762 120.200 0.001 0.000 2.072 59 E HA -0.192 4.158 4.350 0.000 0.000 0.191 59 E C 1.803 178.406 176.600 0.005 0.000 0.985 59 E CA 1.611 58.009 56.400 -0.002 0.000 0.801 59 E CB -0.220 29.476 29.700 -0.007 0.000 0.750 59 E HN 0.732 nan 8.360 nan 0.000 0.452 60 K N 0.653 121.058 120.400 0.009 0.000 2.032 60 K HA -0.232 4.088 4.320 0.000 0.000 0.209 60 K C 2.152 178.768 176.600 0.026 0.000 1.048 60 K CA 1.823 58.120 56.287 0.017 0.000 0.927 60 K CB -0.361 32.148 32.500 0.014 0.000 0.712 60 K HN 0.089 nan 8.250 nan 0.000 0.441 61 E N 0.789 121.003 120.200 0.022 0.000 2.077 61 E HA -0.200 4.151 4.350 0.000 0.000 0.193 61 E C 2.087 178.710 176.600 0.039 0.000 0.989 61 E CA 0.818 57.236 56.400 0.029 0.000 0.800 61 E CB -0.049 29.665 29.700 0.023 0.000 0.746 61 E HN 0.320 nan 8.360 nan 0.000 0.452 62 L N 1.350 122.591 121.223 0.029 0.000 1.970 62 L HA -0.189 4.151 4.340 0.000 0.000 0.212 62 L C 2.313 179.217 176.870 0.057 0.000 1.071 62 L CA 2.021 56.879 54.840 0.031 0.000 0.751 62 L CB -0.689 41.373 42.059 0.004 0.000 0.889 62 L HN 0.442 nan 8.230 nan 0.000 0.432 63 I N -3.123 117.475 120.570 0.047 0.000 2.756 63 I HA -0.116 4.054 4.170 0.000 0.000 0.262 63 I C 1.761 177.966 176.117 0.146 0.000 1.225 63 I CA 1.471 62.835 61.300 0.107 0.000 1.472 63 I CB -1.120 36.918 38.000 0.064 0.000 1.094 63 I HN 0.186 nan 8.210 nan 0.000 0.454 64 D N 1.038 121.491 120.400 0.088 0.000 2.224 64 D HA -0.003 4.637 4.640 0.000 0.000 0.205 64 D C 2.104 178.448 176.300 0.074 0.000 0.965 64 D CA 1.127 55.169 54.000 0.069 0.000 0.852 64 D CB -0.025 40.803 40.800 0.046 0.000 0.947 64 D HN 0.480 nan 8.370 nan 0.000 0.494 65 I N -0.684 119.942 120.570 0.093 0.000 2.480 65 I HA -0.174 3.996 4.170 0.000 0.000 0.251 65 I C 1.630 177.816 176.117 0.115 0.000 1.124 65 I CA 0.287 61.639 61.300 0.087 0.000 1.444 65 I CB -0.091 37.957 38.000 0.081 0.000 1.098 65 I HN 0.038 nan 8.210 nan 0.000 0.428 66 Y N 2.170 122.472 120.300 0.004 0.000 2.241 66 Y HA -0.198 4.352 4.550 0.000 0.000 0.286 66 Y C 1.487 177.386 175.900 -0.001 0.000 1.166 66 Y CA 1.183 59.284 58.100 0.001 0.000 1.203 66 Y CB -0.527 37.934 38.460 0.003 0.000 0.977 66 Y HN 0.157 nan 8.280 nan 0.000 0.529 67 N N 1.268 119.985 118.700 0.029 0.000 3.167 67 N HA 0.014 4.754 4.740 0.000 0.000 0.318 67 N C 0.464 175.926 175.510 -0.080 0.000 1.268 67 N CA 0.567 53.593 53.050 -0.042 0.000 1.197 67 N CB 0.100 38.597 38.487 0.017 0.000 1.464 67 N HN 0.441 nan 8.380 nan 0.000 0.555 68 K N -0.728 119.578 120.400 -0.157 0.000 3.156 68 K HA 0.225 4.545 4.320 0.000 0.000 0.253 68 K C 1.468 177.967 176.600 -0.169 0.000 2.437 68 K CA 0.404 56.617 56.287 -0.124 0.000 1.524 68 K CB -0.807 31.651 32.500 -0.070 0.000 2.703 68 K HN -0.038 nan 8.250 nan 0.000 0.495 69 A N 1.305 124.017 122.820 -0.181 0.000 1.944 69 A HA -0.288 4.032 4.320 0.000 0.000 0.222 69 A C 1.751 179.196 177.584 -0.232 0.000 1.237 69 A CA 2.486 54.414 52.037 -0.182 0.000 0.668 69 A CB -0.594 18.313 19.000 -0.155 0.000 0.830 69 A HN 0.225 nan 8.150 nan 0.000 0.471 70 R N -0.854 119.412 120.500 -0.391 0.000 2.362 70 R HA 0.114 4.454 4.340 0.000 0.000 0.204 70 R C 1.239 177.439 176.300 -0.167 0.000 1.088 70 R CA 1.004 56.925 56.100 -0.299 0.000 1.121 70 R CB -0.472 29.582 30.300 -0.411 0.000 0.954 70 R HN 0.585 nan 8.270 nan 0.000 0.478 71 S N -2.591 113.025 115.700 -0.141 0.000 5.323 71 S HA -0.008 4.462 4.470 0.000 0.000 0.152 71 S C 1.196 175.749 174.600 -0.079 0.000 1.116 71 S CA 0.109 58.253 58.200 -0.094 0.000 1.363 71 S CB -0.590 62.561 63.200 -0.083 0.000 1.891 71 S HN 0.302 nan 8.310 nan 0.000 0.543 72 E N 0.710 120.861 120.200 -0.081 0.000 2.033 72 E HA -0.059 4.291 4.350 0.000 0.000 0.199 72 E C 0.883 177.444 176.600 -0.064 0.000 1.011 72 E CA 1.481 57.843 56.400 -0.063 0.000 0.815 72 E CB -0.505 29.159 29.700 -0.059 0.000 0.755 72 E HN 0.486 nan 8.360 nan 0.000 0.451 73 G N 0.438 109.192 108.800 -0.076 0.000 4.190 73 G HA2 0.314 4.274 3.960 0.000 0.000 0.328 73 G HA3 0.314 4.274 3.960 0.000 0.000 0.328 73 G C 0.622 175.471 174.900 -0.085 0.000 1.364 73 G CA -0.388 44.668 45.100 -0.074 0.000 1.259 73 G HN 0.143 nan 8.290 nan 0.000 0.525 74 L N 1.097 122.271 121.223 -0.082 0.000 1.991 74 L HA -0.056 4.284 4.340 0.000 0.000 0.221 74 L C -0.906 175.917 176.870 -0.078 0.000 1.079 74 L CA 1.137 55.927 54.840 -0.082 0.000 0.778 74 L CB -0.878 41.139 42.059 -0.070 0.000 0.893 74 L HN 0.265 nan 8.230 nan 0.000 0.437 75 P HA 0.069 nan 4.420 nan 0.000 0.265 75 P C -0.738 176.527 177.300 -0.059 0.000 1.222 75 P CA -0.010 63.038 63.100 -0.085 0.000 0.767 75 P CB 0.321 31.939 31.700 -0.136 0.000 0.801 76 C N 0.575 119.872 119.300 -0.006 0.000 3.165 76 C HA 0.817 5.277 4.460 0.000 0.000 0.345 76 C C -1.217 173.863 174.990 0.150 0.000 1.367 76 C CA -0.505 58.548 59.018 0.058 0.000 1.205 76 C CB 1.153 28.919 27.740 0.042 0.000 1.447 76 C HN 0.526 nan 8.230 nan 0.000 0.451 77 S N -0.145 115.691 115.700 0.227 0.000 2.565 77 S HA 0.876 5.346 4.470 0.000 0.000 0.269 77 S C -1.951 172.670 174.600 0.035 0.000 1.153 77 S CA -0.244 58.044 58.200 0.146 0.000 0.835 77 S CB 1.620 64.871 63.200 0.085 0.000 1.122 77 S HN 1.776 nan 8.310 nan 0.000 0.462 78 I N 3.207 123.712 120.570 -0.109 0.000 2.690 78 I HA 0.427 4.597 4.170 0.000 0.000 0.286 78 I C -1.873 174.158 176.117 -0.143 0.000 1.313 78 I CA -0.567 60.581 61.300 -0.254 0.000 1.070 78 I CB 0.876 38.445 38.000 -0.719 0.000 1.323 78 I HN 0.539 nan 8.210 nan 0.000 0.432 79 I N 6.774 127.299 120.570 -0.075 0.000 2.392 79 I HA 0.485 4.655 4.170 0.000 0.000 0.295 79 I C 0.082 176.172 176.117 -0.044 0.000 0.985 79 I CA -0.421 60.858 61.300 -0.034 0.000 1.221 79 I CB 1.560 39.581 38.000 0.036 0.000 1.366 79 I HN 0.629 nan 8.210 nan 0.000 0.467 80 R N 3.138 123.612 120.500 -0.044 0.000 2.637 80 R HA 0.400 4.740 4.340 0.000 0.000 0.291 80 R C -1.274 175.012 176.300 -0.024 0.000 0.963 80 R CA -0.612 55.465 56.100 -0.038 0.000 0.901 80 R CB 1.506 31.781 30.300 -0.041 0.000 1.160 80 R HN 0.525 nan 8.270 nan 0.000 0.457 81 D N 2.668 123.057 120.400 -0.018 0.000 2.329 81 D HA 0.271 4.911 4.640 0.000 0.000 0.232 81 D C 0.910 177.213 176.300 0.005 0.000 1.088 81 D CA 0.086 54.082 54.000 -0.008 0.000 0.835 81 D CB 1.817 42.596 40.800 -0.035 0.000 1.078 81 D HN 0.635 nan 8.370 nan 0.000 0.495 82 A N 3.305 126.154 122.820 0.048 0.000 2.054 82 A HA 0.049 4.369 4.320 0.000 0.000 0.223 82 A C 1.764 179.381 177.584 0.055 0.000 1.169 82 A CA 1.635 53.711 52.037 0.064 0.000 0.655 82 A CB -0.680 18.382 19.000 0.104 0.000 0.812 82 A HN 1.147 nan 8.150 nan 0.000 0.462 83 G N -2.195 106.617 108.800 0.021 0.000 2.135 83 G HA2 -0.231 3.729 3.960 0.000 0.000 0.183 83 G HA3 -0.231 3.729 3.960 0.000 0.000 0.183 83 G C 0.312 175.177 174.900 -0.059 0.000 1.004 83 G CA 1.027 46.099 45.100 -0.046 0.000 0.677 83 G HN 1.414 nan 8.290 nan 0.000 0.512 84 H N -0.200 118.867 119.070 -0.004 0.000 2.547 84 H HA 0.416 4.972 4.556 0.000 0.000 0.266 84 H C 1.342 176.671 175.328 0.002 0.000 0.988 84 H CA 1.219 57.266 56.048 -0.002 0.000 1.147 84 H CB -0.085 29.675 29.762 -0.003 0.000 1.365 84 H HN 0.493 nan 8.280 nan 0.000 0.589 85 T N -2.497 111.766 114.554 -0.484 0.000 2.819 85 T HA 0.050 4.400 4.350 0.000 0.000 0.271 85 T C 1.403 176.022 174.700 -0.135 0.000 0.986 85 T CA -0.427 61.505 62.100 -0.281 0.000 0.989 85 T CB 1.074 69.725 68.868 -0.362 0.000 1.396 85 T HN 0.472 nan 8.240 nan 0.000 0.597 86 Q N -0.307 119.441 119.800 -0.087 0.000 2.364 86 Q HA 0.026 4.366 4.340 0.000 0.000 0.209 86 Q C 0.372 176.337 176.000 -0.058 0.000 0.977 86 Q CA 0.769 56.540 55.803 -0.054 0.000 0.885 86 Q CB -0.648 28.069 28.738 -0.035 0.000 0.941 86 Q HN 0.534 nan 8.270 nan 0.000 0.464 87 L N 2.297 123.469 121.223 -0.084 0.000 2.417 87 L HA 0.170 4.510 4.340 0.000 0.000 0.268 87 L C 0.476 177.304 176.870 -0.069 0.000 1.158 87 L CA -0.339 54.458 54.840 -0.071 0.000 0.819 87 L CB 0.772 42.782 42.059 -0.082 0.000 1.112 87 L HN 0.216 nan 8.230 nan 0.000 0.458 88 E N 2.678 122.850 120.200 -0.046 0.000 2.390 88 E HA 0.162 4.512 4.350 0.000 0.000 0.261 88 E C -2.226 174.352 176.600 -0.037 0.000 1.076 88 E CA -1.723 54.655 56.400 -0.036 0.000 0.905 88 E CB 0.316 30.001 29.700 -0.024 0.000 0.984 88 E HN 0.335 nan 8.360 nan 0.000 0.427 89 P HA -0.008 nan 4.420 nan 0.000 0.266 89 P C 0.325 177.614 177.300 -0.018 0.000 1.195 89 P CA 0.753 63.841 63.100 -0.019 0.000 0.768 89 P CB 0.457 32.152 31.700 -0.009 0.000 0.838 90 G N 1.375 110.165 108.800 -0.017 0.000 2.148 90 G HA2 -0.221 3.739 3.960 0.000 0.000 0.254 90 G HA3 -0.221 3.739 3.960 0.000 0.000 0.254 90 G C 0.217 175.104 174.900 -0.023 0.000 0.981 90 G CA -0.005 45.085 45.100 -0.018 0.000 0.670 90 G HN 0.579 nan 8.290 nan 0.000 0.528 91 T N 1.265 115.803 114.554 -0.027 0.000 2.834 91 T HA 0.474 4.824 4.350 0.000 0.000 0.298 91 T C 0.782 175.465 174.700 -0.029 0.000 0.966 91 T CA 0.080 62.163 62.100 -0.027 0.000 1.141 91 T CB 1.030 69.880 68.868 -0.030 0.000 0.905 91 T HN 0.310 nan 8.240 nan 0.000 0.535 92 L N 4.423 125.627 121.223 -0.032 0.000 2.270 92 L HA 0.245 4.585 4.340 0.000 0.000 0.286 92 L C 1.939 178.791 176.870 -0.031 0.000 1.059 92 L CA -0.565 54.249 54.840 -0.043 0.000 0.839 92 L CB 0.617 42.639 42.059 -0.062 0.000 1.221 92 L HN 0.863 nan 8.230 nan 0.000 0.431 93 T N -0.350 114.193 114.554 -0.018 0.000 2.894 93 T HA 0.241 4.591 4.350 0.000 0.000 0.258 93 T C 0.723 175.423 174.700 -0.000 0.000 1.043 93 T CA 0.544 62.642 62.100 -0.003 0.000 1.141 93 T CB 0.383 69.260 68.868 0.015 0.000 0.873 93 T HN 0.526 nan 8.240 nan 0.000 0.449 94 A N -0.214 122.605 122.820 -0.001 0.000 2.569 94 A HA 0.788 5.108 4.320 0.000 0.000 0.290 94 A C -1.483 176.093 177.584 -0.013 0.000 1.136 94 A CA -0.750 51.290 52.037 0.004 0.000 0.710 94 A CB 2.024 21.039 19.000 0.024 0.000 1.303 94 A HN 0.338 nan 8.150 nan 0.000 0.413 95 V N -0.587 119.333 119.914 0.010 0.000 2.932 95 V HA 0.755 4.875 4.120 0.000 0.000 0.307 95 V C -0.514 175.613 176.094 0.055 0.000 1.147 95 V CA 0.029 62.344 62.300 0.025 0.000 0.951 95 V CB 2.044 33.896 31.823 0.049 0.000 1.031 95 V HN 1.784 nan 8.190 nan 0.000 0.426 96 A N 5.124 127.988 122.820 0.072 0.000 2.357 96 A HA 0.821 5.141 4.320 0.000 0.000 0.295 96 A C -0.957 176.655 177.584 0.047 0.000 1.121 96 A CA -0.445 51.626 52.037 0.057 0.000 0.742 96 A CB 0.873 19.905 19.000 0.053 0.000 1.181 96 A HN 0.631 nan 8.150 nan 0.000 0.454 97 I N 2.978 123.563 120.570 0.025 0.000 2.291 97 I HA 0.597 4.767 4.170 0.000 0.000 0.290 97 I C 0.804 176.883 176.117 -0.064 0.000 1.050 97 I CA 0.531 61.828 61.300 -0.006 0.000 1.245 97 I CB -0.270 37.732 38.000 0.003 0.000 1.405 97 I HN 0.974 nan 8.210 nan 0.000 0.478 98 G N 8.568 117.301 108.800 -0.111 0.000 2.357 98 G HA2 0.086 4.046 3.960 0.000 0.000 0.289 98 G HA3 0.086 4.046 3.960 0.000 0.000 0.289 98 G C -3.400 171.323 174.900 -0.295 0.000 1.302 98 G CA -0.800 44.162 45.100 -0.229 0.000 0.936 98 G HN 0.301 nan 8.290 nan 0.000 0.513 99 P HA 0.564 nan 4.420 nan 0.000 0.277 99 P C -0.446 176.597 177.300 -0.427 0.000 1.240 99 P CA 0.281 62.909 63.100 -0.785 0.000 0.798 99 P CB 1.868 32.648 31.700 -1.532 0.000 0.979 111 H N 0.698 119.774 119.070 0.011 0.000 2.551 111 H HA 0.372 4.928 4.556 0.000 0.000 0.271 111 H C 0.829 176.164 175.328 0.012 0.000 0.984 111 H CA -0.095 55.959 56.048 0.010 0.000 1.164 111 H CB 0.344 30.111 29.762 0.009 0.000 1.437 111 H HN 0.194 nan 8.280 nan 0.000 0.550 112 L N 2.336 123.625 121.223 0.110 0.000 2.418 112 L HA 0.034 4.374 4.340 0.000 0.000 0.274 112 L C 0.427 177.333 176.870 0.059 0.000 1.135 112 L CA -0.178 54.707 54.840 0.074 0.000 0.870 112 L CB 0.408 42.499 42.059 0.054 0.000 1.154 112 L HN -0.180 nan 8.230 nan 0.000 0.462 113 K N 3.431 123.862 120.400 0.053 0.000 2.319 113 K HA 0.310 4.630 4.320 0.000 0.000 0.265 113 K C -0.345 176.275 176.600 0.033 0.000 1.000 113 K CA -0.113 56.199 56.287 0.042 0.000 0.943 113 K CB 0.343 32.864 32.500 0.035 0.000 0.950 113 K HN 0.380 nan 8.250 nan 0.000 0.485 114 L N 2.786 124.026 121.223 0.029 0.000 2.380 114 L HA 0.135 4.475 4.340 0.000 0.000 0.273 114 L C 0.492 177.375 176.870 0.022 0.000 1.138 114 L CA -0.744 54.111 54.840 0.025 0.000 0.832 114 L CB 0.290 42.362 42.059 0.023 0.000 1.124 114 L HN 0.442 nan 8.230 nan 0.000 0.454 115 L N 0.000 121.236 121.223 0.021 0.000 2.949 115 L HA 0.000 4.340 4.340 0.000 0.000 0.249 115 L CA 0.000 54.850 54.840 0.017 0.000 0.813 115 L CB 0.000 42.069 42.059 0.017 0.000 0.961 115 L HN 0.000 nan 8.230 nan 0.000 0.502