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 3e3e_1_B DATA FIRST_RESID 1 DATA SEQUENCE MVKQIESKTA FQEALDAAGD KLVVVDFSAT WCGPSKMIKP FFHSLSEKYS DATA SEQUENCE NVIFLEVDVD DCQDVASECE VKRMPTFQFF KKGQKVGEFS GANKEKLEAT DATA SEQUENCE INELV 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 0.000 176.188 176.300 -0.187 0.000 1.140 1 M CA 0.000 55.207 55.300 -0.155 0.000 0.988 1 M CB 0.000 32.560 32.600 -0.066 0.000 1.302 2 V N 0.811 120.632 119.914 -0.156 0.000 2.569 2 V HA 0.611 4.732 4.120 0.002 0.000 0.301 2 V C -0.668 175.427 176.094 0.002 0.000 1.044 2 V CA -0.671 61.559 62.300 -0.117 0.000 0.874 2 V CB 1.896 33.490 31.823 -0.382 0.000 1.002 2 V HN 0.862 nan 8.190 nan 0.000 0.424 3 K N 3.687 124.107 120.400 0.034 0.000 2.234 3 K HA 0.407 4.728 4.320 0.002 0.000 0.282 3 K C -0.281 176.348 176.600 0.049 0.000 1.039 3 K CA -0.526 55.784 56.287 0.038 0.000 0.928 3 K CB 0.954 33.468 32.500 0.022 0.000 1.039 3 K HN 0.681 nan 8.250 nan 0.000 0.470 4 Q N 4.031 123.860 119.800 0.048 0.000 2.288 4 Q HA 0.243 4.584 4.340 0.002 0.000 0.258 4 Q C -0.257 175.756 176.000 0.022 0.000 0.957 4 Q CA -0.280 55.546 55.803 0.038 0.000 0.919 4 Q CB 1.182 29.946 28.738 0.044 0.000 1.185 4 Q HN 0.449 nan 8.270 nan 0.000 0.408 5 I N 2.044 122.618 120.570 0.007 0.000 2.530 5 I HA 0.196 4.367 4.170 0.002 0.000 0.297 5 I C 0.797 176.915 176.117 0.001 0.000 1.011 5 I CA -0.194 61.119 61.300 0.022 0.000 1.107 5 I CB 1.824 39.871 38.000 0.079 0.000 1.285 5 I HN 0.742 nan 8.210 nan 0.000 0.436 6 E N 2.178 122.387 120.200 0.015 0.000 2.378 6 E HA 0.051 4.402 4.350 0.002 0.000 0.200 6 E C 0.389 176.993 176.600 0.007 0.000 0.882 6 E CA 0.166 56.569 56.400 0.004 0.000 1.061 6 E CB 0.629 30.334 29.700 0.007 0.000 1.049 6 E HN 0.702 nan 8.360 nan 0.000 0.494 7 S N 0.400 116.115 115.700 0.024 0.000 2.654 7 S HA 0.288 4.759 4.470 0.002 0.000 0.283 7 S C 0.690 175.324 174.600 0.056 0.000 1.180 7 S CA -0.726 57.490 58.200 0.026 0.000 1.021 7 S CB 2.037 65.252 63.200 0.025 0.000 1.018 7 S HN -0.016 nan 8.310 nan 0.000 0.532 8 K N 0.459 120.886 120.400 0.045 0.000 2.147 8 K HA -0.071 4.250 4.320 0.002 0.000 0.205 8 K C 1.964 178.631 176.600 0.112 0.000 1.049 8 K CA 1.640 57.979 56.287 0.086 0.000 0.936 8 K CB -0.644 31.886 32.500 0.049 0.000 0.722 8 K HN 0.675 nan 8.250 nan 0.000 0.446 9 T N 1.166 115.759 114.554 0.065 0.000 2.643 9 T HA -0.160 4.191 4.350 0.002 0.000 0.264 9 T C 2.051 176.779 174.700 0.046 0.000 1.045 9 T CA 1.523 63.650 62.100 0.045 0.000 1.155 9 T CB -0.309 68.574 68.868 0.026 0.000 0.863 9 T HN 0.326 nan 8.240 nan 0.000 0.420 10 A N 0.911 123.763 122.820 0.052 0.000 1.940 10 A HA -0.069 4.252 4.320 0.002 0.000 0.219 10 A C 2.028 179.645 177.584 0.056 0.000 1.176 10 A CA 1.449 53.511 52.037 0.042 0.000 0.631 10 A CB -1.022 18.005 19.000 0.044 0.000 0.814 10 A HN 0.450 nan 8.150 nan 0.000 0.446 11 F N 0.461 120.372 119.950 -0.066 0.000 2.069 11 F HA -0.220 4.308 4.527 0.002 0.000 0.298 11 F C 2.477 178.198 175.800 -0.130 0.000 1.113 11 F CA 2.359 60.295 58.000 -0.107 0.000 1.214 11 F CB -0.505 38.438 39.000 -0.094 0.000 0.978 11 F HN 0.313 nan 8.300 nan 0.000 0.474 12 Q N 0.798 120.571 119.800 -0.044 0.000 2.135 12 Q HA -0.214 4.127 4.340 0.002 0.000 0.204 12 Q C 2.015 177.919 176.000 -0.161 0.000 0.981 12 Q CA 2.197 57.916 55.803 -0.141 0.000 0.856 12 Q CB -0.420 28.303 28.738 -0.026 0.000 0.902 12 Q HN 0.598 nan 8.270 nan 0.000 0.425 13 E N -0.534 119.606 120.200 -0.100 0.000 2.085 13 E HA -0.200 4.151 4.350 0.002 0.000 0.194 13 E C 1.864 178.389 176.600 -0.125 0.000 0.994 13 E CA 1.012 57.360 56.400 -0.087 0.000 0.801 13 E CB -0.257 29.415 29.700 -0.047 0.000 0.743 13 E HN 0.492 nan 8.360 nan 0.000 0.453 14 A N 1.241 123.955 122.820 -0.177 0.000 1.902 14 A HA -0.144 4.177 4.320 0.002 0.000 0.217 14 A C 2.198 179.629 177.584 -0.255 0.000 1.181 14 A CA 0.968 52.885 52.037 -0.200 0.000 0.623 14 A CB -0.558 18.308 19.000 -0.223 0.000 0.818 14 A HN 0.121 nan 8.150 nan 0.000 0.443 15 L N -0.510 120.485 121.223 -0.379 0.000 2.046 15 L HA -0.188 4.153 4.340 0.002 0.000 0.208 15 L C 2.147 178.911 176.870 -0.177 0.000 1.077 15 L CA 1.529 56.165 54.840 -0.341 0.000 0.747 15 L CB -0.814 40.966 42.059 -0.465 0.000 0.896 15 L HN 0.326 nan 8.230 nan 0.000 0.432 16 D N 0.598 120.911 120.400 -0.146 0.000 2.084 16 D HA -0.155 4.486 4.640 0.002 0.000 0.194 16 D C 2.197 178.456 176.300 -0.068 0.000 0.990 16 D CA 1.600 55.549 54.000 -0.084 0.000 0.826 16 D CB -0.140 40.620 40.800 -0.067 0.000 0.971 16 D HN 0.267 nan 8.370 nan 0.000 0.453 17 A N 0.723 123.499 122.820 -0.074 0.000 2.186 17 A HA -0.012 4.309 4.320 0.002 0.000 0.219 17 A C 2.135 179.690 177.584 -0.049 0.000 1.159 17 A CA 1.712 53.716 52.037 -0.055 0.000 0.680 17 A CB -0.467 18.501 19.000 -0.053 0.000 0.787 17 A HN 0.231 nan 8.150 nan 0.000 0.467 18 A N -1.471 121.312 122.820 -0.062 0.000 2.167 18 A HA 0.409 4.730 4.320 0.002 0.000 0.214 18 A C 1.969 179.539 177.584 -0.024 0.000 1.151 18 A CA 1.386 53.396 52.037 -0.046 0.000 0.735 18 A CB -1.003 17.959 19.000 -0.063 0.000 0.802 18 A HN 1.883 nan 8.150 nan 0.000 0.467 19 G N -0.103 108.683 108.800 -0.023 0.000 2.596 19 G HA2 -0.357 3.604 3.960 0.002 0.000 0.304 19 G HA3 -0.357 3.604 3.960 0.002 0.000 0.304 19 G C 0.503 175.402 174.900 -0.003 0.000 1.189 19 G CA 0.522 45.616 45.100 -0.011 0.000 0.986 19 G HN 0.341 nan 8.290 nan 0.000 0.548 20 D N 1.674 122.076 120.400 0.004 0.000 2.349 20 D HA 0.110 4.751 4.640 0.002 0.000 0.214 20 D C 0.928 177.238 176.300 0.017 0.000 1.063 20 D CA 0.273 54.280 54.000 0.012 0.000 0.847 20 D CB 0.168 40.976 40.800 0.013 0.000 0.933 20 D HN 0.374 nan 8.370 nan 0.000 0.513 21 K N 1.077 121.484 120.400 0.013 0.000 2.326 21 K HA 0.116 4.437 4.320 0.002 0.000 0.275 21 K C 0.112 176.722 176.600 0.018 0.000 1.018 21 K CA -0.663 55.634 56.287 0.017 0.000 0.962 21 K CB 1.300 33.810 32.500 0.016 0.000 0.953 21 K HN -0.070 nan 8.250 nan 0.000 0.475 22 L N 3.324 124.558 121.223 0.018 0.000 2.525 22 L HA -0.013 4.328 4.340 0.002 0.000 0.278 22 L C -0.848 176.017 176.870 -0.008 0.000 1.218 22 L CA 0.447 55.301 54.840 0.024 0.000 0.878 22 L CB 0.563 42.626 42.059 0.007 0.000 1.127 22 L HN 0.280 nan 8.230 nan 0.000 0.492 23 V N 6.191 126.126 119.914 0.036 0.000 2.459 23 V HA 0.487 4.608 4.120 0.002 0.000 0.295 23 V C -0.369 175.714 176.094 -0.019 0.000 1.029 23 V CA -0.621 61.670 62.300 -0.015 0.000 0.874 23 V CB 1.662 33.479 31.823 -0.011 0.000 0.985 23 V HN 0.634 nan 8.190 nan 0.000 0.438 24 V N 6.677 126.453 119.914 -0.229 0.000 2.495 24 V HA 0.705 4.826 4.120 0.002 0.000 0.298 24 V C -0.688 175.358 176.094 -0.080 0.000 1.031 24 V CA -0.218 61.887 62.300 -0.325 0.000 0.871 24 V CB 2.046 33.527 31.823 -0.571 0.000 0.988 24 V HN 0.636 nan 8.190 nan 0.000 0.432 25 V N 5.587 125.463 119.914 -0.063 0.000 2.448 25 V HA 0.480 4.601 4.120 0.002 0.000 0.295 25 V C -0.604 175.316 176.094 -0.291 0.000 1.025 25 V CA -0.598 61.642 62.300 -0.100 0.000 0.859 25 V CB 1.739 33.517 31.823 -0.074 0.000 0.988 25 V HN 0.956 nan 8.190 nan 0.000 0.431 26 D N 3.870 123.940 120.400 -0.550 0.000 2.412 26 D HA 0.339 4.980 4.640 0.002 0.000 0.224 26 D C -0.731 175.128 176.300 -0.735 0.000 1.093 26 D CA -0.407 53.080 54.000 -0.857 0.000 0.850 26 D CB 0.527 40.519 40.800 -1.348 0.000 1.046 26 D HN 0.282 nan 8.370 nan 0.000 0.507 27 F N 2.497 122.149 119.950 -0.496 0.000 2.434 27 F HA 0.199 4.727 4.527 0.001 0.000 0.358 27 F C 1.129 176.707 175.800 -0.370 0.000 1.136 27 F CA -0.287 57.502 58.000 -0.353 0.000 1.157 27 F CB 0.976 39.797 39.000 -0.298 0.000 1.167 27 F HN 0.121 nan 8.300 nan 0.000 0.539 28 S N 3.095 118.699 115.700 -0.159 0.000 2.437 28 S HA 0.762 5.233 4.470 0.002 0.000 0.305 28 S C -0.017 174.545 174.600 -0.062 0.000 1.109 28 S CA -0.788 57.323 58.200 -0.148 0.000 1.099 28 S CB 0.542 63.659 63.200 -0.137 0.000 1.004 28 S HN 0.725 nan 8.310 nan 0.000 0.475 29 A N 3.265 126.056 122.820 -0.049 0.000 2.466 29 A HA 0.354 4.675 4.320 0.002 0.000 0.238 29 A C 1.486 179.090 177.584 0.033 0.000 1.074 29 A CA 0.363 52.389 52.037 -0.019 0.000 0.774 29 A CB -0.123 18.868 19.000 -0.016 0.000 1.015 29 A HN 1.053 nan 8.150 nan 0.000 0.498 30 T N -1.896 112.690 114.554 0.053 0.000 3.081 30 T HA 0.128 4.479 4.350 0.002 0.000 0.255 30 T C 0.070 174.992 174.700 0.369 0.000 1.113 30 T CA 0.251 62.441 62.100 0.151 0.000 1.082 30 T CB -0.125 68.818 68.868 0.125 0.000 0.939 30 T HN 0.500 nan 8.240 nan 0.000 0.506 31 W N 1.578 122.874 121.300 -0.007 0.000 2.736 31 W HA 0.604 5.265 4.660 0.002 0.000 0.355 31 W C 0.379 176.899 176.519 0.001 0.000 1.102 31 W CA -2.624 54.719 57.345 -0.003 0.000 1.164 31 W CB 0.542 30.000 29.460 -0.003 0.000 1.422 31 W HN 0.280 nan 8.180 nan 0.000 0.572 32 C N 1.863 121.273 119.300 0.183 0.000 2.430 32 C HA 0.552 5.013 4.460 0.002 0.000 0.393 32 C C 0.716 175.782 174.990 0.126 0.000 1.414 32 C CA 0.528 59.609 59.018 0.105 0.000 1.606 32 C CB -1.371 26.394 27.740 0.041 0.000 2.562 32 C HN 1.153 nan 8.230 nan 0.000 0.593 33 G N 3.485 112.340 108.800 0.091 0.000 2.350 33 G HA2 0.321 4.282 3.960 0.002 0.000 0.282 33 G HA3 0.321 4.282 3.960 0.002 0.000 0.282 33 G C -2.687 172.259 174.900 0.077 0.000 1.314 33 G CA -0.139 45.011 45.100 0.083 0.000 0.915 33 G HN 0.264 nan 8.290 nan 0.000 0.499 34 P HA -0.007 nan 4.420 nan 0.000 0.216 34 P C 2.093 179.452 177.300 0.097 0.000 1.150 34 P CA 2.153 65.305 63.100 0.086 0.000 0.837 34 P CB 0.091 31.842 31.700 0.086 0.000 0.786 35 S N -0.587 115.153 115.700 0.068 0.000 2.359 35 S HA -0.175 4.296 4.470 0.002 0.000 0.224 35 S C 1.823 176.470 174.600 0.078 0.000 1.035 35 S CA 1.552 59.779 58.200 0.045 0.000 1.018 35 S CB -0.616 62.584 63.200 0.001 0.000 0.876 35 S HN 0.100 nan 8.310 nan 0.000 0.448 36 K N 1.062 121.510 120.400 0.079 0.000 2.097 36 K HA 0.133 4.454 4.320 0.002 0.000 0.206 36 K C 2.080 178.739 176.600 0.099 0.000 1.049 36 K CA 1.024 57.360 56.287 0.082 0.000 0.933 36 K CB -0.306 32.236 32.500 0.071 0.000 0.717 36 K HN 0.247 nan 8.250 nan 0.000 0.442 37 M N -0.316 119.345 119.600 0.101 0.000 2.117 37 M HA -0.098 4.383 4.480 0.002 0.000 0.262 37 M C 2.192 178.584 176.300 0.154 0.000 1.065 37 M CA 1.455 56.819 55.300 0.106 0.000 1.114 37 M CB -0.553 32.099 32.600 0.086 0.000 1.361 37 M HN 0.131 nan 8.290 nan 0.000 0.408 38 I N -0.312 120.380 120.570 0.204 0.000 3.578 38 I HA -0.156 4.015 4.170 0.002 0.000 0.295 38 I C 2.314 178.675 176.117 0.406 0.000 1.280 38 I CA 0.301 61.794 61.300 0.321 0.000 1.347 38 I CB -0.094 38.137 38.000 0.386 0.000 1.051 38 I HN 0.283 nan 8.210 nan 0.000 0.460 39 K N 1.688 122.261 120.400 0.289 0.000 2.020 39 K HA -0.177 4.144 4.320 0.002 0.000 0.212 39 K C -0.712 176.103 176.600 0.358 0.000 1.050 39 K CA 1.840 58.312 56.287 0.309 0.000 0.929 39 K CB -0.881 31.719 32.500 0.167 0.000 0.714 39 K HN 0.219 nan 8.250 nan 0.000 0.443 40 P HA -0.156 nan 4.420 nan 0.000 0.216 40 P C 1.072 178.550 177.300 0.297 0.000 1.150 40 P CA 1.056 64.274 63.100 0.198 0.000 0.837 40 P CB -0.091 31.698 31.700 0.148 0.000 0.786 41 F N -1.016 119.066 119.950 0.219 0.000 2.186 41 F HA -0.102 4.426 4.527 0.002 0.000 0.299 41 F C 2.073 178.040 175.800 0.279 0.000 1.090 41 F CA 0.961 59.088 58.000 0.212 0.000 1.307 41 F CB -0.744 38.376 39.000 0.201 0.000 1.019 41 F HN -0.217 nan 8.300 nan 0.000 0.489 42 F N 0.580 120.672 119.950 0.238 0.000 2.102 42 F HA -0.161 4.367 4.527 0.001 0.000 0.298 42 F C 2.441 178.262 175.800 0.035 0.000 1.105 42 F CA 2.149 60.266 58.000 0.194 0.000 1.239 42 F CB -0.864 38.375 39.000 0.398 0.000 0.991 42 F HN -0.011 nan 8.300 nan 0.000 0.474 43 H N -0.665 118.459 119.070 0.089 0.000 2.353 43 H HA -0.123 4.435 4.556 0.002 0.000 0.300 43 H C 2.657 177.840 175.328 -0.242 0.000 1.090 43 H CA 1.935 57.933 56.048 -0.085 0.000 1.327 43 H CB -0.596 29.189 29.762 0.039 0.000 1.383 43 H HN 0.345 nan 8.280 nan 0.000 0.508 44 S N -0.115 115.536 115.700 -0.083 0.000 2.387 44 S HA -0.107 4.364 4.470 0.002 0.000 0.226 44 S C 2.143 176.537 174.600 -0.344 0.000 1.026 44 S CA 0.813 58.906 58.200 -0.177 0.000 0.972 44 S CB -0.487 62.663 63.200 -0.083 0.000 0.814 44 S HN 0.183 nan 8.310 nan 0.000 0.477 45 L N 3.036 123.952 121.223 -0.511 0.000 2.079 45 L HA -0.047 4.294 4.340 0.002 0.000 0.210 45 L C 2.868 179.340 176.870 -0.663 0.000 1.081 45 L CA 1.976 56.529 54.840 -0.478 0.000 0.752 45 L CB -1.279 40.537 42.059 -0.405 0.000 0.896 45 L HN 0.664 nan 8.230 nan 0.000 0.433 46 S N -1.717 113.234 115.700 -1.248 0.000 2.440 46 S HA -0.200 4.271 4.470 0.002 0.000 0.238 46 S C 1.845 176.010 174.600 -0.725 0.000 1.010 46 S CA 1.211 58.363 58.200 -1.746 0.000 0.972 46 S CB -0.399 61.917 63.200 -1.472 0.000 0.774 46 S HN 0.435 nan 8.310 nan 0.000 0.501 47 E N 1.110 121.037 120.200 -0.456 0.000 2.481 47 E HA 0.183 4.534 4.350 0.002 0.000 0.195 47 E C 1.453 177.932 176.600 -0.201 0.000 1.047 47 E CA 0.620 56.866 56.400 -0.257 0.000 0.867 47 E CB 0.046 29.633 29.700 -0.189 0.000 0.858 47 E HN 0.673 nan 8.360 nan 0.000 0.513 48 K N -1.125 119.138 120.400 -0.228 0.000 2.374 48 K HA 0.137 4.458 4.320 0.002 0.000 0.202 48 K C -0.651 175.753 176.600 -0.326 0.000 1.040 48 K CA -0.081 56.048 56.287 -0.264 0.000 1.085 48 K CB 0.844 33.142 32.500 -0.335 0.000 0.873 48 K HN 0.015 nan 8.250 nan 0.000 0.539 49 Y N 0.485 120.734 120.300 -0.085 0.000 2.328 49 Y HA 0.043 4.594 4.550 0.002 0.000 0.336 49 Y C 1.373 177.279 175.900 0.010 0.000 0.960 49 Y CA -0.755 57.353 58.100 0.013 0.000 1.134 49 Y CB 1.827 40.372 38.460 0.141 0.000 1.166 49 Y HN -0.024 nan 8.280 nan 0.000 0.464 50 S N 0.799 116.590 115.700 0.151 0.000 2.414 50 S HA -0.065 4.406 4.470 0.002 0.000 0.227 50 S C 0.715 175.376 174.600 0.101 0.000 1.022 50 S CA 0.970 59.221 58.200 0.086 0.000 0.958 50 S CB 0.016 63.243 63.200 0.046 0.000 0.797 50 S HN 0.664 nan 8.310 nan 0.000 0.493 51 N N 1.007 119.789 118.700 0.136 0.000 2.338 51 N HA 0.372 5.113 4.740 0.002 0.000 0.251 51 N C -1.265 174.302 175.510 0.095 0.000 1.199 51 N CA 0.044 53.152 53.050 0.098 0.000 0.879 51 N CB 1.525 40.060 38.487 0.080 0.000 1.159 51 N HN 0.233 nan 8.380 nan 0.000 0.514 52 V N 1.365 121.363 119.914 0.140 0.000 2.604 52 V HA 0.507 4.628 4.120 0.002 0.000 0.305 52 V C 0.133 176.325 176.094 0.164 0.000 1.043 52 V CA -0.767 61.584 62.300 0.086 0.000 0.888 52 V CB 2.589 34.392 31.823 -0.033 0.000 0.995 52 V HN -0.021 nan 8.190 nan 0.000 0.429 53 I N 4.399 124.995 120.570 0.043 0.000 2.336 53 I HA 0.444 4.615 4.170 0.002 0.000 0.292 53 I C -0.988 175.138 176.117 0.015 0.000 0.991 53 I CA -0.127 61.224 61.300 0.085 0.000 1.227 53 I CB 1.163 39.169 38.000 0.010 0.000 1.366 53 I HN 0.406 nan 8.210 nan 0.000 0.466 54 F N 6.816 126.696 119.950 -0.117 0.000 2.427 54 F HA 0.579 5.107 4.527 0.002 0.000 0.346 54 F C -0.133 175.666 175.800 -0.003 0.000 1.120 54 F CA -0.540 57.381 58.000 -0.131 0.000 1.033 54 F CB 1.100 39.834 39.000 -0.443 0.000 1.126 54 F HN 0.102 nan 8.300 nan 0.000 0.462 55 L N 2.881 124.255 121.223 0.251 0.000 2.370 55 L HA 0.605 4.946 4.340 0.002 0.000 0.266 55 L C -0.680 176.282 176.870 0.153 0.000 1.002 55 L CA -0.804 54.126 54.840 0.149 0.000 0.818 55 L CB 2.578 44.662 42.059 0.041 0.000 1.325 55 L HN 0.517 nan 8.230 nan 0.000 0.418 56 E N 1.197 121.424 120.200 0.045 0.000 2.248 56 E HA 0.569 4.920 4.350 0.002 0.000 0.267 56 E C -1.583 174.912 176.600 -0.175 0.000 0.877 56 E CA -0.672 55.668 56.400 -0.099 0.000 0.759 56 E CB 3.318 33.039 29.700 0.035 0.000 1.182 56 E HN 0.192 nan 8.360 nan 0.000 0.418 57 V N 2.708 122.420 119.914 -0.337 0.000 2.407 57 V HA 0.199 4.320 4.120 0.002 0.000 0.291 57 V C -0.894 175.115 176.094 -0.142 0.000 1.018 57 V CA -0.874 61.274 62.300 -0.252 0.000 0.842 57 V CB 1.700 33.289 31.823 -0.390 0.000 0.996 57 V HN 0.669 nan 8.190 nan 0.000 0.426 58 D N 2.959 123.322 120.400 -0.060 0.000 2.317 58 D HA 0.296 4.937 4.640 0.002 0.000 0.252 58 D C 0.165 176.461 176.300 -0.007 0.000 1.174 58 D CA -0.071 53.915 54.000 -0.024 0.000 0.866 58 D CB 1.732 42.534 40.800 0.003 0.000 1.127 58 D HN 0.338 nan 8.370 nan 0.000 0.467 59 V N 4.187 124.098 119.914 -0.005 0.000 2.008 59 V HA 0.115 4.236 4.120 0.002 0.000 0.262 59 V C 0.115 176.192 176.094 -0.029 0.000 1.580 59 V CA -0.141 62.154 62.300 -0.008 0.000 1.515 59 V CB -1.148 30.666 31.823 -0.014 0.000 1.474 59 V HN 0.532 nan 8.190 nan 0.000 0.504 60 D N 1.008 121.398 120.400 -0.017 0.000 2.607 60 D HA 0.185 4.826 4.640 0.002 0.000 0.253 60 D C 0.722 177.009 176.300 -0.021 0.000 1.171 60 D CA -0.425 53.563 54.000 -0.019 0.000 1.084 60 D CB 0.340 41.144 40.800 0.007 0.000 1.203 60 D HN 0.193 nan 8.370 nan 0.000 0.629 61 D N -1.511 118.881 120.400 -0.014 0.000 2.325 61 D HA 0.041 4.682 4.640 0.002 0.000 0.225 61 D C 0.616 176.911 176.300 -0.008 0.000 1.096 61 D CA -0.256 53.735 54.000 -0.016 0.000 0.844 61 D CB -0.848 39.943 40.800 -0.015 0.000 0.925 61 D HN 0.253 nan 8.370 nan 0.000 0.513 62 C N 0.059 119.357 119.300 -0.004 0.000 2.926 62 C HA 0.190 4.651 4.460 0.002 0.000 0.272 62 C C 0.608 175.596 174.990 -0.003 0.000 1.249 62 C CA -0.163 58.855 59.018 -0.000 0.000 1.691 62 C CB -0.853 26.890 27.740 0.006 0.000 1.983 62 C HN 0.459 nan 8.230 nan 0.000 0.615 63 Q N 0.783 120.578 119.800 -0.008 0.000 2.351 63 Q HA 0.562 4.903 4.340 0.002 0.000 0.273 63 Q C -0.640 175.349 176.000 -0.018 0.000 1.077 63 Q CA -0.159 55.638 55.803 -0.010 0.000 0.843 63 Q CB 0.783 29.517 28.738 -0.007 0.000 1.367 63 Q HN 0.228 nan 8.270 nan 0.000 0.449 64 D N 0.730 121.116 120.400 -0.023 0.000 2.636 64 D HA 0.102 4.743 4.640 0.002 0.000 0.270 64 D C -0.013 176.254 176.300 -0.055 0.000 1.430 64 D CA -0.242 53.738 54.000 -0.035 0.000 0.796 64 D CB -0.306 40.479 40.800 -0.025 0.000 1.117 64 D HN 0.293 nan 8.370 nan 0.000 0.480 65 V N 0.244 120.121 119.914 -0.062 0.000 2.535 65 V HA 0.284 4.405 4.120 0.002 0.000 0.246 65 V C 1.380 177.379 176.094 -0.158 0.000 1.045 65 V CA 1.221 63.447 62.300 -0.122 0.000 1.058 65 V CB -0.292 31.417 31.823 -0.189 0.000 0.689 65 V HN 0.477 nan 8.190 nan 0.000 0.461 66 A N 0.101 122.845 122.820 -0.127 0.000 2.324 66 A HA 0.591 4.912 4.320 0.002 0.000 0.330 66 A C 0.710 178.195 177.584 -0.164 0.000 1.165 66 A CA 0.312 52.195 52.037 -0.257 0.000 0.813 66 A CB 1.136 19.970 19.000 -0.278 0.000 1.197 66 A HN 0.377 nan 8.150 nan 0.000 0.484 67 S N 0.397 115.993 115.700 -0.173 0.000 2.593 67 S HA 0.354 4.825 4.470 0.002 0.000 0.236 67 S C -0.014 174.516 174.600 -0.115 0.000 0.991 67 S CA 0.134 58.262 58.200 -0.119 0.000 0.963 67 S CB -0.474 62.666 63.200 -0.099 0.000 0.865 67 S HN 0.867 nan 8.310 nan 0.000 0.488 68 E N -0.777 119.339 120.200 -0.140 0.000 2.416 68 E HA 0.548 4.899 4.350 0.002 0.000 0.280 68 E C -1.733 174.785 176.600 -0.136 0.000 1.055 68 E CA -1.186 55.140 56.400 -0.124 0.000 0.825 68 E CB 0.790 30.422 29.700 -0.114 0.000 1.312 68 E HN 0.120 nan 8.360 nan 0.000 0.452 69 C N 1.237 120.469 119.300 -0.113 0.000 2.369 69 C HA 0.469 4.930 4.460 0.002 0.000 0.322 69 C C 0.061 174.997 174.990 -0.090 0.000 1.258 69 C CA -0.520 58.434 59.018 -0.106 0.000 1.487 69 C CB 0.653 28.331 27.740 -0.103 0.000 2.165 69 C HN 0.860 nan 8.230 nan 0.000 0.483 70 E N 1.155 121.304 120.200 -0.085 0.000 2.437 70 E HA 0.179 4.530 4.350 0.002 0.000 0.263 70 E C 0.140 176.714 176.600 -0.044 0.000 1.030 70 E CA 0.231 56.596 56.400 -0.058 0.000 0.934 70 E CB 0.649 30.322 29.700 -0.045 0.000 0.943 70 E HN 0.527 nan 8.360 nan 0.000 0.444 71 V N 4.544 124.440 119.914 -0.029 0.000 2.999 71 V HA -0.050 4.071 4.120 0.002 0.000 0.307 71 V C 0.193 176.283 176.094 -0.006 0.000 1.084 71 V CA 0.807 63.095 62.300 -0.021 0.000 1.155 71 V CB 0.163 31.978 31.823 -0.013 0.000 0.975 71 V HN 0.949 nan 8.190 nan 0.000 0.490 72 K N 3.673 124.072 120.400 -0.002 0.000 3.281 72 K HA -0.192 4.129 4.320 0.002 0.000 0.295 72 K C 0.503 177.115 176.600 0.020 0.000 1.233 72 K CA 0.735 57.031 56.287 0.015 0.000 0.866 72 K CB -0.989 31.526 32.500 0.026 0.000 1.265 72 K HN 0.894 nan 8.250 nan 0.000 0.482 73 R N -2.420 118.080 120.500 0.000 0.000 3.641 73 R HA -0.214 4.127 4.340 0.002 0.000 0.286 73 R C -0.141 176.163 176.300 0.006 0.000 1.153 73 R CA 1.546 57.647 56.100 0.001 0.000 0.775 73 R CB -2.588 27.734 30.300 0.036 0.000 1.215 73 R HN 0.430 nan 8.270 nan 0.000 0.474 74 M N 2.375 121.976 119.600 0.002 0.000 2.245 74 M HA 0.184 4.665 4.480 0.002 0.000 0.344 74 M C -1.549 174.716 176.300 -0.057 0.000 1.170 74 M CA -1.137 54.167 55.300 0.005 0.000 1.135 74 M CB 0.479 33.097 32.600 0.031 0.000 1.574 74 M HN -0.125 nan 8.290 nan 0.000 0.452 75 P HA 0.197 nan 4.420 nan 0.000 0.284 75 P C -1.060 176.001 177.300 -0.398 0.000 1.253 75 P CA -0.371 62.550 63.100 -0.299 0.000 0.800 75 P CB 0.844 32.275 31.700 -0.449 0.000 0.961 76 T N 3.256 117.567 114.554 -0.405 0.000 2.771 76 T HA 0.478 4.829 4.350 0.002 0.000 0.281 76 T C -0.423 173.988 174.700 -0.482 0.000 0.982 76 T CA 0.002 61.893 62.100 -0.348 0.000 0.978 76 T CB 0.013 68.759 68.868 -0.202 0.000 0.930 76 T HN 0.112 nan 8.240 nan 0.000 0.447 77 F N 2.524 122.273 119.950 -0.336 0.000 2.415 77 F HA 0.439 4.967 4.527 0.001 0.000 0.348 77 F C 0.856 176.438 175.800 -0.364 0.000 1.119 77 F CA -0.779 56.948 58.000 -0.455 0.000 1.069 77 F CB 1.314 39.872 39.000 -0.736 0.000 1.124 77 F HN 0.351 nan 8.300 nan 0.000 0.472 78 Q N 2.759 122.500 119.800 -0.098 0.000 2.345 78 Q HA 0.618 4.959 4.340 0.002 0.000 0.268 78 Q C -1.570 174.254 176.000 -0.293 0.000 1.054 78 Q CA -0.904 54.886 55.803 -0.021 0.000 0.835 78 Q CB 2.659 31.603 28.738 0.344 0.000 1.339 78 Q HN 0.468 nan 8.270 nan 0.000 0.447 79 F N 1.229 121.112 119.950 -0.112 0.000 2.540 79 F HA 0.580 5.108 4.527 0.001 0.000 0.317 79 F C -0.763 174.841 175.800 -0.327 0.000 1.104 79 F CA -0.621 57.339 58.000 -0.066 0.000 0.913 79 F CB 1.135 40.104 39.000 -0.052 0.000 1.170 79 F HN 0.366 nan 8.300 nan 0.000 0.450 80 F N 1.252 121.286 119.950 0.140 0.000 2.576 80 F HA 0.647 5.175 4.527 0.001 0.000 0.313 80 F C -0.473 175.348 175.800 0.036 0.000 1.078 80 F CA -1.117 56.927 58.000 0.074 0.000 0.921 80 F CB 2.504 41.508 39.000 0.008 0.000 1.232 80 F HN 0.217 nan 8.300 nan 0.000 0.459 81 K N 1.150 121.674 120.400 0.206 0.000 2.482 81 K HA 0.364 4.685 4.320 0.002 0.000 0.251 81 K C -0.754 175.905 176.600 0.099 0.000 0.936 81 K CA -0.852 55.505 56.287 0.116 0.000 0.791 81 K CB 1.519 34.062 32.500 0.072 0.000 1.213 81 K HN 0.555 nan 8.250 nan 0.000 0.428 82 K N 1.951 122.387 120.400 0.060 0.000 3.213 82 K HA -0.299 4.022 4.320 0.002 0.000 0.266 82 K C 0.461 177.091 176.600 0.049 0.000 0.911 82 K CA 0.966 57.275 56.287 0.036 0.000 0.684 82 K CB -1.397 31.120 32.500 0.029 0.000 1.402 82 K HN 1.143 nan 8.250 nan 0.000 0.465 83 G N -0.829 108.007 108.800 0.061 0.000 2.199 83 G HA2 -0.292 3.669 3.960 0.002 0.000 0.254 83 G HA3 -0.292 3.669 3.960 0.002 0.000 0.254 83 G C -0.149 174.866 174.900 0.191 0.000 0.982 83 G CA 0.309 45.447 45.100 0.063 0.000 0.632 83 G HN 0.350 nan 8.290 nan 0.000 0.529 84 Q N 0.235 120.165 119.800 0.217 0.000 2.256 84 Q HA 0.445 4.786 4.340 0.002 0.000 0.257 84 Q C 0.018 176.140 176.000 0.203 0.000 0.936 84 Q CA -0.615 55.309 55.803 0.202 0.000 0.903 84 Q CB 1.931 30.729 28.738 0.099 0.000 1.263 84 Q HN 0.447 nan 8.270 nan 0.000 0.440 85 K N 1.366 121.801 120.400 0.059 0.000 2.349 85 K HA 0.167 4.488 4.320 0.002 0.000 0.288 85 K C 0.579 177.063 176.600 -0.194 0.000 1.058 85 K CA -0.039 56.017 56.287 -0.385 0.000 0.953 85 K CB 0.434 32.690 32.500 -0.407 0.000 0.997 85 K HN 0.486 nan 8.250 nan 0.000 0.477 86 V N 0.621 120.419 119.914 -0.192 0.000 3.477 86 V HA 0.488 4.609 4.120 0.002 0.000 0.297 86 V C 0.321 176.388 176.094 -0.046 0.000 1.433 86 V CA 0.218 62.477 62.300 -0.068 0.000 1.052 86 V CB 0.312 32.121 31.823 -0.023 0.000 0.895 86 V HN 0.730 nan 8.190 nan 0.000 0.438 87 G N -0.160 108.630 108.800 -0.016 0.000 2.655 87 G HA2 0.588 4.549 3.960 0.002 0.000 0.296 87 G HA3 0.588 4.549 3.960 0.002 0.000 0.296 87 G C -1.906 173.152 174.900 0.264 0.000 1.485 87 G CA -0.256 44.896 45.100 0.087 0.000 0.869 87 G HN 0.329 nan 8.290 nan 0.000 0.540 88 E N -0.122 120.239 120.200 0.268 0.000 2.363 88 E HA 0.675 5.026 4.350 0.002 0.000 0.281 88 E C -1.658 175.148 176.600 0.343 0.000 0.953 88 E CA -0.923 55.639 56.400 0.269 0.000 0.778 88 E CB 2.187 31.946 29.700 0.099 0.000 1.220 88 E HN 0.880 nan 8.360 nan 0.000 0.431 89 F N -0.100 120.034 119.950 0.306 0.000 2.713 89 F HA 0.762 5.290 4.527 0.001 0.000 0.311 89 F C -1.428 174.518 175.800 0.243 0.000 1.141 89 F CA -0.733 57.403 58.000 0.227 0.000 0.939 89 F CB 1.497 40.622 39.000 0.208 0.000 1.325 89 F HN 0.199 nan 8.300 nan 0.000 0.453 90 S N -0.032 115.876 115.700 0.345 0.000 2.600 90 S HA 0.941 5.412 4.470 0.002 0.000 0.300 90 S C -0.357 174.489 174.600 0.411 0.000 1.087 90 S CA -0.312 58.015 58.200 0.212 0.000 0.965 90 S CB 1.502 64.754 63.200 0.087 0.000 1.089 90 S HN 1.801 nan 8.310 nan 0.000 0.496 91 G N 0.317 109.305 108.800 0.315 0.000 2.697 91 G HA2 0.363 4.324 3.960 0.002 0.000 0.684 91 G HA3 0.363 4.324 3.960 0.002 0.000 0.684 91 G C -0.514 174.659 174.900 0.455 0.000 1.274 91 G CA -0.507 44.786 45.100 0.322 0.000 0.806 91 G HN 1.101 nan 8.290 nan 0.000 0.644 92 A N 1.417 124.429 122.820 0.321 0.000 3.056 92 A HA 0.544 4.865 4.320 0.002 0.000 0.274 92 A C 0.608 178.355 177.584 0.271 0.000 1.661 92 A CA -0.064 52.189 52.037 0.360 0.000 1.363 92 A CB -0.262 18.883 19.000 0.242 0.000 1.139 92 A HN 0.909 nan 8.150 nan 0.000 0.598 93 N N 1.520 120.421 118.700 0.334 0.000 2.621 93 N HA 0.173 4.914 4.740 0.002 0.000 0.237 93 N C 0.734 176.307 175.510 0.105 0.000 0.997 93 N CA -0.261 52.884 53.050 0.158 0.000 0.918 93 N CB 0.719 39.264 38.487 0.096 0.000 1.122 93 N HN 0.492 nan 8.380 nan 0.000 0.510 94 K N 1.247 121.626 120.400 -0.035 0.000 2.009 94 K HA -0.168 4.153 4.320 0.002 0.000 0.210 94 K C 1.340 177.953 176.600 0.022 0.000 1.049 94 K CA 1.044 57.229 56.287 -0.171 0.000 0.929 94 K CB 0.147 32.220 32.500 -0.712 0.000 0.714 94 K HN 0.523 nan 8.250 nan 0.000 0.440 95 E N 1.863 122.049 120.200 -0.024 0.000 2.038 95 E HA -0.248 4.103 4.350 0.002 0.000 0.195 95 E C 1.984 178.582 176.600 -0.003 0.000 1.000 95 E CA 1.582 57.985 56.400 0.005 0.000 0.803 95 E CB 0.030 29.713 29.700 -0.029 0.000 0.750 95 E HN 0.173 nan 8.360 nan 0.000 0.448 96 K N 0.039 120.385 120.400 -0.089 0.000 2.097 96 K HA -0.160 4.161 4.320 0.002 0.000 0.206 96 K C 2.413 178.938 176.600 -0.125 0.000 1.049 96 K CA 0.999 57.133 56.287 -0.255 0.000 0.933 96 K CB -0.241 31.907 32.500 -0.587 0.000 0.717 96 K HN 0.070 nan 8.250 nan 0.000 0.442 97 L N 2.081 123.388 121.223 0.141 0.000 1.971 97 L HA -0.231 4.110 4.340 0.002 0.000 0.215 97 L C 1.802 178.830 176.870 0.264 0.000 1.072 97 L CA 1.953 56.988 54.840 0.325 0.000 0.758 97 L CB -0.604 41.589 42.059 0.223 0.000 0.889 97 L HN 0.252 nan 8.230 nan 0.000 0.433 98 E N -0.805 119.558 120.200 0.271 0.000 2.051 98 E HA -0.213 4.138 4.350 0.002 0.000 0.192 98 E C 2.140 178.839 176.600 0.166 0.000 0.991 98 E CA 1.158 57.721 56.400 0.272 0.000 0.799 98 E CB -0.320 29.562 29.700 0.304 0.000 0.748 98 E HN 0.653 nan 8.360 nan 0.000 0.449 99 A N 0.800 123.671 122.820 0.084 0.000 1.902 99 A HA -0.191 4.130 4.320 0.002 0.000 0.217 99 A C 2.371 179.932 177.584 -0.040 0.000 1.181 99 A CA 1.988 54.034 52.037 0.014 0.000 0.623 99 A CB -0.859 18.120 19.000 -0.035 0.000 0.818 99 A HN 0.192 nan 8.150 nan 0.000 0.443 100 T N 0.168 114.673 114.554 -0.081 0.000 2.821 100 T HA -0.041 4.310 4.350 0.002 0.000 0.267 100 T C 1.797 176.340 174.700 -0.261 0.000 1.046 100 T CA 1.359 63.316 62.100 -0.240 0.000 1.139 100 T CB -0.367 68.281 68.868 -0.367 0.000 0.871 100 T HN 0.417 nan 8.240 nan 0.000 0.454 101 I N 1.666 122.178 120.570 -0.096 0.000 2.179 101 I HA -0.208 3.963 4.170 0.002 0.000 0.242 101 I C 2.392 178.472 176.117 -0.061 0.000 1.088 101 I CA 1.003 62.250 61.300 -0.087 0.000 1.357 101 I CB -0.389 37.508 38.000 -0.172 0.000 1.051 101 I HN 0.162 nan 8.210 nan 0.000 0.409 102 N N 0.689 119.409 118.700 0.033 0.000 2.104 102 N HA -0.192 4.549 4.740 0.002 0.000 0.190 102 N C 1.731 177.249 175.510 0.014 0.000 1.024 102 N CA 1.185 54.281 53.050 0.076 0.000 0.853 102 N CB -0.330 38.220 38.487 0.105 0.000 1.008 102 N HN 0.343 nan 8.380 nan 0.000 0.424 103 E N 0.184 120.362 120.200 -0.036 0.000 2.204 103 E HA -0.004 4.347 4.350 0.002 0.000 0.194 103 E C 1.577 178.139 176.600 -0.062 0.000 0.989 103 E CA 0.476 56.843 56.400 -0.055 0.000 0.824 103 E CB 0.111 29.761 29.700 -0.084 0.000 0.756 103 E HN 0.420 nan 8.360 nan 0.000 0.477 104 L N -0.009 121.164 121.223 -0.084 0.000 2.664 104 L HA 0.140 4.481 4.340 0.002 0.000 0.233 104 L C 1.130 177.985 176.870 -0.025 0.000 1.113 104 L CA -0.254 54.544 54.840 -0.070 0.000 0.896 104 L CB 0.775 42.762 42.059 -0.121 0.000 1.163 104 L HN -0.111 nan 8.230 nan 0.000 0.497 105 V N 0.000 119.906 119.914 -0.013 0.000 2.409 105 V HA 0.000 4.121 4.120 0.002 0.000 0.244 105 V CA 0.000 62.306 62.300 0.011 0.000 1.235 105 V CB 0.000 31.846 31.823 0.039 0.000 1.184 105 V HN 0.000 nan 8.190 nan 0.000 0.556