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 3kc4_1_J DATA FIRST_RESID 5 DATA SEQUENCE RIRIRLKAFD HRLIDQATAE IVETAKRTGA QVRGPIPLPT RKERFTVLIS DATA SEQUENCE PHVNKDARDQ YEIRTHLRLV DIVEPTEKTV DALMRLDLAA GVDVQISL 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.300 176.300 -0.001 0.000 0.893 5 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 5 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 6 I N 2.913 123.483 120.570 -0.000 0.000 2.710 6 I HA 0.107 4.277 4.170 0.000 0.000 0.286 6 I C 0.714 176.831 176.117 0.000 0.000 1.181 6 I CA 0.730 62.030 61.300 0.000 0.000 1.430 6 I CB -0.396 37.605 38.000 0.001 0.000 1.367 6 I HN 0.611 nan 8.210 nan 0.000 0.577 7 R N 4.758 125.259 120.500 0.001 0.000 2.728 7 R HA 0.743 5.083 4.340 0.000 0.000 0.274 7 R C -2.107 174.195 176.300 0.003 0.000 1.030 7 R CA -0.917 55.184 56.100 0.002 0.000 0.876 7 R CB 1.197 31.498 30.300 0.001 0.000 1.259 7 R HN 0.210 nan 8.270 nan 0.000 0.468 8 I N 0.849 121.421 120.570 0.004 0.000 2.478 8 I HA 0.417 4.587 4.170 0.000 0.000 0.287 8 I C -0.262 175.858 176.117 0.006 0.000 1.042 8 I CA -0.552 60.752 61.300 0.006 0.000 1.067 8 I CB 1.917 39.921 38.000 0.007 0.000 1.233 8 I HN 0.522 nan 8.210 nan 0.000 0.431 9 R N 6.293 126.797 120.500 0.006 0.000 2.210 9 R HA 0.550 4.890 4.340 0.000 0.000 0.338 9 R C -1.239 175.067 176.300 0.011 0.000 1.062 9 R CA -0.387 55.717 56.100 0.006 0.000 0.902 9 R CB 0.394 30.696 30.300 0.003 0.000 1.050 9 R HN 0.618 nan 8.270 nan 0.000 0.461 10 L N 6.766 127.999 121.223 0.016 0.000 2.262 10 L HA 0.355 4.695 4.340 0.000 0.000 0.288 10 L C -0.354 176.535 176.870 0.031 0.000 1.035 10 L CA -0.254 54.600 54.840 0.023 0.000 0.820 10 L CB 0.959 43.034 42.059 0.025 0.000 1.204 10 L HN 0.566 nan 8.230 nan 0.000 0.424 11 K N 3.224 123.641 120.400 0.029 0.000 2.637 11 K HA 0.900 5.220 4.320 0.000 0.000 0.248 11 K C -1.382 175.232 176.600 0.022 0.000 0.971 11 K CA -0.601 55.701 56.287 0.024 0.000 0.858 11 K CB 2.446 34.946 32.500 -0.001 0.000 1.170 11 K HN 0.463 nan 8.250 nan 0.000 0.443 12 A N 2.192 125.038 122.820 0.043 0.000 2.583 12 A HA 0.587 4.907 4.320 0.000 0.000 0.289 12 A C -0.381 177.228 177.584 0.041 0.000 1.151 12 A CA -0.925 51.147 52.037 0.057 0.000 0.695 12 A CB 0.295 19.358 19.000 0.105 0.000 1.290 12 A HN 0.531 nan 8.150 nan 0.000 0.419 13 F N 0.746 120.693 119.950 -0.005 0.000 2.126 13 F HA -0.101 4.426 4.527 0.000 0.000 0.299 13 F C 0.801 176.590 175.800 -0.017 0.000 1.096 13 F CA 1.785 59.746 58.000 -0.065 0.000 1.255 13 F CB 0.204 39.168 39.000 -0.061 0.000 0.997 13 F HN 0.432 nan 8.300 nan 0.000 0.479 14 D N -0.274 120.266 120.400 0.234 0.000 2.277 14 D HA 0.022 4.662 4.640 0.000 0.000 0.249 14 D C 1.150 177.567 176.300 0.194 0.000 1.134 14 D CA 0.029 54.125 54.000 0.159 0.000 0.863 14 D CB 0.621 41.443 40.800 0.036 0.000 1.143 14 D HN 0.428 nan 8.370 nan 0.000 0.458 15 H N 1.776 121.024 119.070 0.297 0.000 2.512 15 H HA 0.052 4.608 4.556 0.000 0.000 0.279 15 H C 0.435 175.794 175.328 0.051 0.000 0.999 15 H CA 0.124 56.236 56.048 0.105 0.000 1.283 15 H CB 0.172 29.850 29.762 -0.139 0.000 1.421 15 H HN 0.129 nan 8.280 nan 0.000 0.554 16 R N 0.668 120.883 120.500 -0.475 0.000 4.739 16 R HA 0.154 4.494 4.340 0.000 0.000 0.203 16 R C 0.063 176.314 176.300 -0.082 0.000 2.125 16 R CA 0.034 55.993 56.100 -0.235 0.000 1.743 16 R CB -0.040 30.109 30.300 -0.253 0.000 1.271 16 R HN 0.271 nan 8.270 nan 0.000 0.746 17 L N -2.152 119.061 121.223 -0.017 0.000 1.537 17 L HA 0.141 4.481 4.340 0.000 0.000 0.162 17 L C 1.012 177.902 176.870 0.034 0.000 1.295 17 L CA 0.494 55.341 54.840 0.012 0.000 1.245 17 L CB -0.081 41.994 42.059 0.027 0.000 2.567 17 L HN 0.137 nan 8.230 nan 0.000 0.494 18 I N 0.839 121.444 120.570 0.059 0.000 2.454 18 I HA -0.203 3.967 4.170 0.000 0.000 0.254 18 I C 1.034 177.180 176.117 0.049 0.000 1.156 18 I CA 1.477 62.814 61.300 0.062 0.000 1.433 18 I CB -0.123 37.933 38.000 0.093 0.000 1.082 18 I HN 0.352 nan 8.210 nan 0.000 0.432 19 D N -0.204 120.228 120.400 0.053 0.000 2.338 19 D HA -0.047 4.593 4.640 0.000 0.000 0.208 19 D C 2.099 178.417 176.300 0.030 0.000 0.997 19 D CA 0.567 54.596 54.000 0.049 0.000 0.880 19 D CB -0.029 40.822 40.800 0.084 0.000 0.980 19 D HN 0.338 nan 8.370 nan 0.000 0.509 20 Q N 0.399 120.212 119.800 0.021 0.000 2.245 20 Q HA 0.095 4.435 4.340 0.000 0.000 0.201 20 Q C 1.957 177.965 176.000 0.013 0.000 0.955 20 Q CA 0.888 56.699 55.803 0.013 0.000 0.870 20 Q CB 0.124 28.866 28.738 0.006 0.000 0.945 20 Q HN 0.156 nan 8.270 nan 0.000 0.461 21 A N 0.210 123.040 122.820 0.017 0.000 2.066 21 A HA -0.098 4.222 4.320 0.000 0.000 0.218 21 A C 2.016 179.608 177.584 0.014 0.000 1.157 21 A CA 1.349 53.395 52.037 0.015 0.000 0.670 21 A CB -0.275 18.736 19.000 0.018 0.000 0.804 21 A HN 0.226 nan 8.150 nan 0.000 0.453 22 T N -0.321 114.242 114.554 0.015 0.000 2.894 22 T HA 0.170 4.520 4.350 0.000 0.000 0.258 22 T C 2.192 176.898 174.700 0.010 0.000 1.043 22 T CA 1.060 63.168 62.100 0.013 0.000 1.141 22 T CB -0.199 68.678 68.868 0.014 0.000 0.873 22 T HN 0.512 nan 8.240 nan 0.000 0.449 23 A N 1.600 124.427 122.820 0.010 0.000 2.066 23 A HA -0.001 4.319 4.320 0.000 0.000 0.218 23 A C 1.995 179.583 177.584 0.007 0.000 1.157 23 A CA 0.890 52.932 52.037 0.008 0.000 0.670 23 A CB -0.367 18.639 19.000 0.009 0.000 0.804 23 A HN 0.502 nan 8.150 nan 0.000 0.453 24 E N -0.398 119.806 120.200 0.007 0.000 2.478 24 E HA -0.044 4.306 4.350 0.000 0.000 0.198 24 E C 1.490 178.093 176.600 0.005 0.000 1.046 24 E CA 1.092 57.495 56.400 0.006 0.000 0.870 24 E CB -0.156 29.548 29.700 0.006 0.000 0.818 24 E HN 0.956 nan 8.360 nan 0.000 0.527 25 I N -4.657 115.917 120.570 0.006 0.000 4.456 25 I HA 0.078 4.248 4.170 0.000 0.000 0.329 25 I C 1.686 177.805 176.117 0.004 0.000 1.313 25 I CA -0.011 61.292 61.300 0.005 0.000 1.205 25 I CB 0.367 38.371 38.000 0.006 0.000 1.179 25 I HN -0.207 nan 8.210 nan 0.000 0.419 26 V N 2.032 121.949 119.914 0.004 0.000 2.548 26 V HA -0.172 3.948 4.120 0.000 0.000 0.249 26 V C 2.603 178.699 176.094 0.003 0.000 1.055 26 V CA 2.267 64.569 62.300 0.003 0.000 1.065 26 V CB -0.524 31.301 31.823 0.004 0.000 0.681 26 V HN 0.474 nan 8.190 nan 0.000 0.462 27 E N 1.606 121.808 120.200 0.003 0.000 2.013 27 E HA -0.264 4.086 4.350 0.000 0.000 0.202 27 E C 2.307 178.909 176.600 0.003 0.000 1.018 27 E CA 2.826 59.227 56.400 0.003 0.000 0.834 27 E CB -0.796 28.906 29.700 0.003 0.000 0.770 27 E HN 0.670 nan 8.360 nan 0.000 0.459 28 T N -1.178 113.378 114.554 0.003 0.000 2.803 28 T HA -0.076 4.274 4.350 0.000 0.000 0.269 28 T C 1.974 176.676 174.700 0.002 0.000 1.052 28 T CA 1.473 63.575 62.100 0.003 0.000 1.136 28 T CB -0.749 68.121 68.868 0.003 0.000 0.864 28 T HN 0.296 nan 8.240 nan 0.000 0.467 29 A N 1.831 124.653 122.820 0.002 0.000 2.186 29 A HA -0.071 4.249 4.320 0.000 0.000 0.219 29 A C 2.299 179.884 177.584 0.001 0.000 1.159 29 A CA 1.390 53.428 52.037 0.002 0.000 0.680 29 A CB -0.616 18.386 19.000 0.002 0.000 0.787 29 A HN 0.635 nan 8.150 nan 0.000 0.467 30 K N -0.510 119.891 120.400 0.002 0.000 1.984 30 K HA -0.121 4.200 4.320 0.000 0.000 0.209 30 K C 2.208 178.808 176.600 0.001 0.000 1.046 30 K CA 1.634 57.921 56.287 0.001 0.000 0.934 30 K CB -0.196 32.305 32.500 0.001 0.000 0.717 30 K HN 0.319 nan 8.250 nan 0.000 0.438 31 R N 0.300 120.801 120.500 0.001 0.000 2.081 31 R HA -0.066 4.274 4.340 0.000 0.000 0.235 31 R C 2.026 178.326 176.300 0.001 0.000 1.131 31 R CA 1.917 58.017 56.100 0.001 0.000 0.960 31 R CB -0.521 29.780 30.300 0.001 0.000 0.856 31 R HN 0.401 nan 8.270 nan 0.000 0.436 32 T N -3.929 110.626 114.554 0.001 0.000 3.091 32 T HA 0.406 4.756 4.350 0.000 0.000 0.277 32 T C 0.628 175.329 174.700 0.001 0.000 0.996 32 T CA -0.123 61.978 62.100 0.001 0.000 0.897 32 T CB 0.926 69.795 68.868 0.002 0.000 1.109 32 T HN 0.229 nan 8.240 nan 0.000 0.534 33 G N -0.074 108.726 108.800 0.001 0.000 2.788 33 G HA2 0.667 4.627 3.960 0.000 0.000 0.293 33 G HA3 0.667 4.627 3.960 0.000 0.000 0.293 33 G C 0.035 174.935 174.900 0.001 0.000 1.305 33 G CA -0.544 44.556 45.100 0.001 0.000 1.005 33 G HN 0.349 nan 8.290 nan 0.000 0.496 34 A N -0.928 121.892 122.820 0.000 0.000 2.603 34 A HA 0.609 4.929 4.320 0.000 0.000 0.277 34 A C 0.299 177.882 177.584 -0.000 0.000 1.158 34 A CA 0.181 52.218 52.037 -0.000 0.000 0.962 34 A CB 0.494 19.494 19.000 -0.000 0.000 1.189 34 A HN 0.410 nan 8.150 nan 0.000 0.552 35 Q N -0.791 119.009 119.800 -0.000 0.000 2.416 35 Q HA 0.590 4.930 4.340 0.000 0.000 0.281 35 Q C -1.062 174.938 176.000 -0.000 0.000 1.067 35 Q CA -0.528 55.275 55.803 -0.001 0.000 0.809 35 Q CB 3.081 31.818 28.738 -0.001 0.000 1.418 35 Q HN 0.430 nan 8.270 nan 0.000 0.411 36 V N -0.945 118.969 119.914 -0.000 0.000 2.525 36 V HA 0.792 4.912 4.120 0.000 0.000 0.299 36 V C -0.845 175.248 176.094 -0.001 0.000 1.034 36 V CA -0.792 61.508 62.300 0.000 0.000 0.863 36 V CB 1.711 33.535 31.823 0.000 0.000 0.999 36 V HN 0.647 nan 8.190 nan 0.000 0.423 37 R N 2.812 123.311 120.500 -0.001 0.000 2.574 37 R HA 0.694 5.034 4.340 0.000 0.000 0.288 37 R C 0.425 176.724 176.300 -0.002 0.000 1.004 37 R CA -0.361 55.738 56.100 -0.002 0.000 0.895 37 R CB 2.640 32.938 30.300 -0.003 0.000 1.191 37 R HN 1.015 nan 8.270 nan 0.000 0.444 38 G N 2.249 111.047 108.800 -0.003 0.000 2.570 38 G HA2 0.285 4.245 3.960 0.000 0.000 0.276 38 G HA3 0.285 4.245 3.960 0.000 0.000 0.276 38 G C -2.217 172.680 174.900 -0.005 0.000 1.346 38 G CA -0.818 44.281 45.100 -0.003 0.000 1.034 38 G HN 0.331 nan 8.290 nan 0.000 0.512 39 P HA 0.352 nan 4.420 nan 0.000 0.295 39 P C -0.603 176.688 177.300 -0.016 0.000 1.354 39 P CA -0.168 62.928 63.100 -0.007 0.000 0.814 39 P CB 0.967 32.665 31.700 -0.003 0.000 0.935 40 I N 7.259 127.821 120.570 -0.014 0.000 2.325 40 I HA 0.200 4.370 4.170 0.000 0.000 0.291 40 I C -1.214 174.890 176.117 -0.021 0.000 1.019 40 I CA -2.209 59.081 61.300 -0.017 0.000 1.302 40 I CB 1.735 39.727 38.000 -0.012 0.000 1.401 40 I HN 0.187 nan 8.210 nan 0.000 0.485 41 P HA 0.110 nan 4.420 nan 0.000 0.213 41 P C -0.195 177.091 177.300 -0.023 0.000 1.156 41 P CA 0.333 63.413 63.100 -0.034 0.000 0.884 41 P CB 0.479 32.147 31.700 -0.054 0.000 0.774 42 L N -2.854 118.355 121.223 -0.022 0.000 0.585 42 L HA -0.140 4.200 4.340 0.000 0.000 0.356 42 L C -2.279 174.581 176.870 -0.016 0.000 0.995 42 L CA -0.055 54.775 54.840 -0.017 0.000 1.223 42 L CB -3.014 39.037 42.059 -0.012 0.000 0.010 42 L HN 0.061 nan 8.230 nan 0.000 0.091 43 P HA 0.208 nan 4.420 nan 0.000 0.271 43 P C -0.550 176.746 177.300 -0.006 0.000 1.228 43 P CA 0.118 63.212 63.100 -0.010 0.000 0.797 43 P CB 0.369 32.062 31.700 -0.012 0.000 0.914 44 T N 0.775 115.327 114.554 -0.004 0.000 2.933 44 T HA 0.380 4.730 4.350 0.000 0.000 0.305 44 T C -0.572 174.114 174.700 -0.024 0.000 1.092 44 T CA -0.755 61.342 62.100 -0.004 0.000 1.008 44 T CB 1.207 70.094 68.868 0.033 0.000 1.102 44 T HN 0.196 nan 8.240 nan 0.000 0.469 45 R N 2.183 122.656 120.500 -0.045 0.000 2.254 45 R HA 0.586 4.926 4.340 0.000 0.000 0.318 45 R C -0.067 176.181 176.300 -0.086 0.000 1.031 45 R CA -0.564 55.502 56.100 -0.057 0.000 0.905 45 R CB 1.086 31.352 30.300 -0.057 0.000 1.050 45 R HN 0.445 nan 8.270 nan 0.000 0.456 46 K N 1.935 122.288 120.400 -0.078 0.000 2.378 46 K HA 0.420 4.740 4.320 0.000 0.000 0.244 46 K C -0.729 175.821 176.600 -0.083 0.000 1.039 46 K CA -0.959 55.275 56.287 -0.087 0.000 0.863 46 K CB 1.767 34.235 32.500 -0.054 0.000 1.326 46 K HN 0.376 nan 8.250 nan 0.000 0.460 47 E N 0.306 120.468 120.200 -0.063 0.000 2.410 47 E HA 0.547 4.897 4.350 0.000 0.000 0.269 47 E C -1.543 175.024 176.600 -0.055 0.000 0.937 47 E CA -1.107 55.254 56.400 -0.064 0.000 0.793 47 E CB 2.012 31.707 29.700 -0.007 0.000 1.314 47 E HN 0.527 nan 8.360 nan 0.000 0.447 48 R N -0.038 120.389 120.500 -0.122 0.000 3.971 48 R HA 0.487 4.827 4.340 0.000 0.000 0.243 48 R C -1.790 174.376 176.300 -0.223 0.000 1.054 48 R CA -0.608 55.447 56.100 -0.076 0.000 1.243 48 R CB -0.015 30.250 30.300 -0.058 0.000 1.244 48 R HN 0.350 nan 8.270 nan 0.000 0.547 49 F N 0.519 120.532 119.950 0.104 0.000 2.740 49 F HA 0.775 5.302 4.527 0.000 0.000 0.357 49 F C -0.146 175.718 175.800 0.107 0.000 1.141 49 F CA -0.909 57.144 58.000 0.088 0.000 1.044 49 F CB 2.812 41.857 39.000 0.075 0.000 1.430 49 F HN 0.525 nan 8.300 nan 0.000 0.518 50 T N 1.670 116.480 114.554 0.427 0.000 3.011 50 T HA 0.597 4.947 4.350 0.000 0.000 0.303 50 T C -1.256 173.546 174.700 0.170 0.000 0.997 50 T CA -0.598 61.642 62.100 0.232 0.000 1.007 50 T CB 1.238 70.192 68.868 0.142 0.000 1.017 50 T HN 0.527 nan 8.240 nan 0.000 0.443 51 V N 1.375 121.373 119.914 0.140 0.000 3.158 51 V HA 0.864 4.984 4.120 0.000 0.000 0.315 51 V C -0.768 175.366 176.094 0.067 0.000 1.148 51 V CA -1.346 60.996 62.300 0.071 0.000 1.042 51 V CB 1.734 33.589 31.823 0.052 0.000 1.101 51 V HN 0.663 nan 8.190 nan 0.000 0.448 52 L N 1.510 122.755 121.223 0.037 0.000 2.265 52 L HA 0.510 4.850 4.340 0.000 0.000 0.288 52 L C 0.453 177.347 176.870 0.040 0.000 1.058 52 L CA 0.242 55.102 54.840 0.032 0.000 0.809 52 L CB 0.763 42.830 42.059 0.013 0.000 1.179 52 L HN 0.781 nan 8.230 nan 0.000 0.429 53 I N 2.024 122.624 120.570 0.049 0.000 3.883 53 I HA 0.130 4.300 4.170 0.000 0.000 0.326 53 I C 0.854 176.995 176.117 0.041 0.000 1.283 53 I CA 0.086 61.416 61.300 0.051 0.000 1.161 53 I CB 0.344 38.385 38.000 0.069 0.000 1.012 53 I HN 0.713 nan 8.210 nan 0.000 0.421 54 S N 1.546 117.269 115.700 0.038 0.000 2.572 54 S HA 0.159 4.629 4.470 0.000 0.000 0.279 54 S C -0.821 173.809 174.600 0.050 0.000 1.341 54 S CA -1.103 57.123 58.200 0.043 0.000 1.043 54 S CB 0.803 64.030 63.200 0.044 0.000 0.887 54 S HN 0.212 nan 8.310 nan 0.000 0.516 55 P HA -0.013 nan 4.420 nan 0.000 0.217 55 P C -0.002 177.377 177.300 0.132 0.000 1.154 55 P CA 1.182 64.323 63.100 0.069 0.000 0.841 55 P CB 0.000 31.730 31.700 0.049 0.000 0.788 56 H N -1.343 117.729 119.070 0.002 0.000 3.079 56 H HA 0.280 4.836 4.556 0.000 0.000 0.356 56 H C -0.097 175.233 175.328 0.002 0.000 1.221 56 H CA -0.538 55.511 56.048 0.001 0.000 1.185 56 H CB 1.615 31.377 29.762 0.000 0.000 1.882 56 H HN -0.140 nan 8.280 nan 0.000 0.543 57 V N 3.270 123.172 119.914 -0.019 0.000 1.880 57 V HA -0.374 3.746 4.120 0.000 0.000 0.263 57 V C -0.337 175.771 176.094 0.024 0.000 0.812 57 V CA 1.653 63.946 62.300 -0.012 0.000 2.918 57 V CB -0.595 31.274 31.823 0.077 0.000 1.136 57 V HN 1.328 nan 8.190 nan 0.000 0.243 58 N N -0.240 118.474 118.700 0.023 0.000 4.707 58 N HA -0.109 4.631 4.740 0.000 0.000 0.346 58 N C -0.429 175.086 175.510 0.008 0.000 1.724 58 N CA 0.918 53.980 53.050 0.020 0.000 2.904 58 N CB -0.526 37.979 38.487 0.030 0.000 0.410 58 N HN 0.787 nan 8.380 nan 0.000 0.805 59 K N 0.521 120.925 120.400 0.008 0.000 2.614 59 K HA 0.106 4.426 4.320 0.000 0.000 0.198 59 K C -0.582 176.022 176.600 0.006 0.000 1.338 59 K CA -0.154 56.135 56.287 0.004 0.000 1.066 59 K CB 0.497 32.996 32.500 -0.001 0.000 1.119 59 K HN 0.425 nan 8.250 nan 0.000 0.609 60 D N 0.744 121.149 120.400 0.009 0.000 2.336 60 D HA 0.123 4.763 4.640 0.000 0.000 0.228 60 D C 0.817 177.122 176.300 0.009 0.000 1.120 60 D CA 0.181 54.185 54.000 0.007 0.000 0.839 60 D CB 0.856 41.661 40.800 0.008 0.000 0.932 60 D HN 0.115 nan 8.370 nan 0.000 0.509 61 A N 0.313 123.141 122.820 0.014 0.000 2.545 61 A HA 0.115 4.435 4.320 0.000 0.000 0.263 61 A C 0.887 178.486 177.584 0.025 0.000 1.202 61 A CA -0.299 51.751 52.037 0.021 0.000 0.959 61 A CB 0.561 19.578 19.000 0.028 0.000 1.124 61 A HN -0.102 nan 8.150 nan 0.000 0.543 62 R N 0.961 121.470 120.500 0.015 0.000 2.543 62 R HA 0.408 4.748 4.340 0.000 0.000 0.277 62 R C -1.258 175.034 176.300 -0.013 0.000 1.074 62 R CA 0.208 56.317 56.100 0.015 0.000 1.076 62 R CB 0.444 30.752 30.300 0.012 0.000 0.993 62 R HN 0.448 nan 8.270 nan 0.000 0.459 63 D N -0.028 120.351 120.400 -0.034 0.000 2.736 63 D HA 0.070 4.710 4.640 0.000 0.000 0.223 63 D C -1.506 174.652 176.300 -0.237 0.000 1.231 63 D CA -0.466 53.433 54.000 -0.169 0.000 0.818 63 D CB 1.613 42.239 40.800 -0.290 0.000 1.587 63 D HN 0.265 nan 8.370 nan 0.000 0.463 64 Q N 2.397 122.016 119.800 -0.300 0.000 2.290 64 Q HA 0.404 4.744 4.340 0.000 0.000 0.259 64 Q C -1.370 174.387 176.000 -0.404 0.000 0.941 64 Q CA -0.572 55.099 55.803 -0.220 0.000 0.912 64 Q CB 0.887 29.563 28.738 -0.104 0.000 1.244 64 Q HN 0.516 nan 8.270 nan 0.000 0.441 65 Y N 1.187 121.511 120.300 0.039 0.000 2.587 65 Y HA 0.377 4.927 4.550 0.000 0.000 0.337 65 Y C -0.023 175.892 175.900 0.026 0.000 1.065 65 Y CA -0.726 57.395 58.100 0.035 0.000 1.126 65 Y CB 1.850 40.339 38.460 0.048 0.000 1.279 65 Y HN 0.611 nan 8.280 nan 0.000 0.489 66 E N 1.304 121.637 120.200 0.221 0.000 2.433 66 E HA 0.761 5.111 4.350 0.000 0.000 0.273 66 E C -1.579 175.100 176.600 0.131 0.000 0.950 66 E CA -1.211 55.264 56.400 0.125 0.000 0.796 66 E CB 3.435 33.181 29.700 0.076 0.000 1.330 66 E HN 0.629 nan 8.360 nan 0.000 0.455 67 I N 0.944 121.578 120.570 0.108 0.000 2.538 67 I HA 0.109 4.279 4.170 0.000 0.000 0.248 67 I C -1.910 174.295 176.117 0.147 0.000 1.403 67 I CA -0.184 61.212 61.300 0.161 0.000 1.312 67 I CB 0.491 38.594 38.000 0.173 0.000 1.684 67 I HN 0.763 nan 8.210 nan 0.000 0.417 68 R N 3.773 124.323 120.500 0.083 0.000 2.562 68 R HA 0.753 5.093 4.340 0.000 0.000 0.298 68 R C -1.412 174.669 176.300 -0.365 0.000 0.961 68 R CA -0.633 55.400 56.100 -0.110 0.000 0.881 68 R CB 1.902 32.137 30.300 -0.109 0.000 1.159 68 R HN 0.328 nan 8.270 nan 0.000 0.450 69 T N 3.612 117.782 114.554 -0.640 0.000 2.753 69 T HA 0.208 4.558 4.350 0.000 0.000 0.297 69 T C -0.370 174.059 174.700 -0.452 0.000 0.981 69 T CA -0.642 60.873 62.100 -0.975 0.000 0.956 69 T CB 0.116 68.284 68.868 -1.166 0.000 0.936 69 T HN 0.413 nan 8.240 nan 0.000 0.463 70 H N 2.846 121.817 119.070 -0.164 0.000 2.948 70 H HA 0.152 4.708 4.556 0.000 0.000 0.351 70 H C -0.002 175.282 175.328 -0.074 0.000 1.079 70 H CA -0.152 55.858 56.048 -0.064 0.000 1.407 70 H CB 0.419 30.201 29.762 0.033 0.000 1.373 70 H HN 0.471 nan 8.280 nan 0.000 0.605 71 L N 4.078 125.359 121.223 0.098 0.000 2.485 71 L HA 0.381 4.721 4.340 0.000 0.000 0.260 71 L C -0.045 176.844 176.870 0.031 0.000 0.998 71 L CA -0.314 54.546 54.840 0.033 0.000 0.883 71 L CB 0.989 43.045 42.059 -0.006 0.000 1.196 71 L HN 0.338 nan 8.230 nan 0.000 0.443 72 R N 1.547 122.065 120.500 0.030 0.000 2.393 72 R HA 0.312 4.652 4.340 0.000 0.000 0.310 72 R C 0.749 177.053 176.300 0.006 0.000 0.968 72 R CA -0.813 55.289 56.100 0.005 0.000 0.867 72 R CB 2.574 32.869 30.300 -0.008 0.000 1.124 72 R HN 0.411 nan 8.270 nan 0.000 0.450 73 L N 4.128 125.350 121.223 -0.002 0.000 1.990 73 L HA -0.295 4.045 4.340 0.000 0.000 0.213 73 L C 1.049 177.919 176.870 0.000 0.000 1.072 73 L CA 2.106 56.945 54.840 -0.002 0.000 0.755 73 L CB -0.047 42.008 42.059 -0.006 0.000 0.889 73 L HN 0.779 nan 8.230 nan 0.000 0.432 74 V N -2.737 117.176 119.914 -0.002 0.000 0.674 74 V HA -0.405 3.715 4.120 0.000 0.000 0.092 74 V C 0.366 176.459 176.094 -0.002 0.000 1.037 74 V CA 0.975 63.275 62.300 -0.000 0.000 3.152 74 V CB -1.504 30.322 31.823 0.005 0.000 0.332 74 V HN 0.827 nan 8.190 nan 0.000 0.304 75 D N 0.594 120.994 120.400 -0.000 0.000 5.036 75 D HA -0.139 4.501 4.640 0.000 0.000 0.231 75 D C -1.042 175.257 176.300 -0.001 0.000 1.396 75 D CA 1.115 55.114 54.000 -0.001 0.000 1.180 75 D CB -0.658 40.141 40.800 -0.003 0.000 0.614 75 D HN 0.752 nan 8.370 nan 0.000 0.300 76 I N 3.845 124.415 120.570 0.000 0.000 2.439 76 I HA 0.221 4.392 4.170 0.000 0.000 0.283 76 I C 0.627 176.744 176.117 0.000 0.000 1.023 76 I CA -1.108 60.192 61.300 0.000 0.000 1.100 76 I CB 1.858 39.859 38.000 0.001 0.000 1.238 76 I HN 0.021 nan 8.210 nan 0.000 0.445 77 V N 5.791 125.704 119.914 -0.001 0.000 2.585 77 V HA 0.099 4.219 4.120 0.000 0.000 0.296 77 V C 0.372 176.466 176.094 -0.000 0.000 1.035 77 V CA 0.000 62.300 62.300 -0.001 0.000 1.084 77 V CB 0.364 32.186 31.823 -0.001 0.000 0.953 77 V HN 0.727 nan 8.190 nan 0.000 0.483 78 E N 6.487 126.687 120.200 0.000 0.000 2.580 78 E HA 0.258 4.608 4.350 0.000 0.000 0.248 78 E C -2.218 174.382 176.600 0.000 0.000 1.018 78 E CA -1.359 55.042 56.400 0.000 0.000 0.775 78 E CB 1.950 31.651 29.700 0.001 0.000 1.378 78 E HN 0.534 nan 8.360 nan 0.000 0.401 79 P HA 0.063 nan 4.420 nan 0.000 0.261 79 P C -0.099 177.201 177.300 0.000 0.000 1.352 79 P CA 0.010 63.110 63.100 0.000 0.000 0.891 79 P CB 0.495 32.195 31.700 -0.000 0.000 1.383 80 T N 0.892 115.446 114.554 0.000 0.000 2.895 80 T HA 0.231 4.581 4.350 0.000 0.000 0.283 80 T C 0.139 174.839 174.700 0.001 0.000 1.014 80 T CA -0.554 61.546 62.100 0.001 0.000 1.037 80 T CB 1.468 70.336 68.868 0.001 0.000 1.006 80 T HN 0.165 nan 8.240 nan 0.000 0.468 81 E N 2.203 122.403 120.200 0.001 0.000 2.570 81 E HA -0.133 4.217 4.350 0.000 0.000 0.274 81 E C -0.736 175.865 176.600 0.001 0.000 1.073 81 E CA -0.082 56.319 56.400 0.001 0.000 1.005 81 E CB -0.077 29.624 29.700 0.001 0.000 1.008 81 E HN 0.548 nan 8.360 nan 0.000 0.460 82 K N 0.754 121.155 120.400 0.001 0.000 3.653 82 K HA -0.213 4.107 4.320 0.000 0.000 0.275 82 K C 0.952 177.553 176.600 0.002 0.000 0.962 82 K CA 0.829 57.117 56.287 0.002 0.000 0.773 82 K CB -1.865 30.636 32.500 0.002 0.000 1.463 82 K HN 0.872 nan 8.250 nan 0.000 0.450 83 T N -3.499 111.056 114.554 0.002 0.000 2.929 83 T HA -0.100 4.250 4.350 0.000 0.000 0.271 83 T C 1.776 176.477 174.700 0.002 0.000 1.085 83 T CA 1.254 63.355 62.100 0.002 0.000 1.125 83 T CB -0.022 68.847 68.868 0.002 0.000 0.874 83 T HN 0.181 nan 8.240 nan 0.000 0.494 84 V N 2.184 122.100 119.914 0.002 0.000 2.392 84 V HA -0.212 3.908 4.120 0.000 0.000 0.249 84 V C 2.390 178.486 176.094 0.003 0.000 1.059 84 V CA 2.087 64.389 62.300 0.003 0.000 1.051 84 V CB -1.030 30.794 31.823 0.003 0.000 0.658 84 V HN 0.459 nan 8.190 nan 0.000 0.455 85 D N 1.205 121.607 120.400 0.003 0.000 2.212 85 D HA -0.199 4.441 4.640 0.000 0.000 0.197 85 D C 2.153 178.455 176.300 0.004 0.000 1.004 85 D CA 2.006 56.008 54.000 0.003 0.000 0.864 85 D CB -0.569 40.232 40.800 0.003 0.000 1.027 85 D HN 0.413 nan 8.370 nan 0.000 0.455 86 A N -0.440 122.382 122.820 0.003 0.000 2.131 86 A HA -0.107 4.213 4.320 0.000 0.000 0.220 86 A C 1.978 179.565 177.584 0.005 0.000 1.158 86 A CA 0.811 52.851 52.037 0.004 0.000 0.665 86 A CB -0.563 18.439 19.000 0.003 0.000 0.795 86 A HN 0.193 nan 8.150 nan 0.000 0.460 87 L N -0.786 120.439 121.223 0.004 0.000 2.007 87 L HA -0.056 4.284 4.340 0.000 0.000 0.205 87 L C 2.567 179.440 176.870 0.006 0.000 1.073 87 L CA 2.603 57.445 54.840 0.005 0.000 0.744 87 L CB -0.246 41.815 42.059 0.004 0.000 0.898 87 L HN 0.662 nan 8.230 nan 0.000 0.435 88 M N -4.423 115.181 119.600 0.005 0.000 2.363 88 M HA 0.216 4.696 4.480 0.000 0.000 0.243 88 M C 2.013 178.316 176.300 0.006 0.000 1.364 88 M CA 0.099 55.402 55.300 0.006 0.000 1.104 88 M CB -0.036 32.568 32.600 0.006 0.000 1.570 88 M HN -0.191 nan 8.290 nan 0.000 0.564 89 R N 1.683 122.186 120.500 0.005 0.000 2.096 89 R HA 0.107 4.447 4.340 0.000 0.000 0.235 89 R C 1.151 177.454 176.300 0.005 0.000 1.127 89 R CA 1.238 57.341 56.100 0.005 0.000 0.968 89 R CB -0.176 30.126 30.300 0.004 0.000 0.861 89 R HN 0.415 nan 8.270 nan 0.000 0.440 90 L N 0.225 121.451 121.223 0.005 0.000 3.202 90 L HA 0.177 4.517 4.340 0.000 0.000 0.278 90 L C -0.347 176.527 176.870 0.007 0.000 1.268 90 L CA -0.168 54.676 54.840 0.005 0.000 1.034 90 L CB 0.810 42.872 42.059 0.005 0.000 1.407 90 L HN -0.036 nan 8.230 nan 0.000 0.581 91 D N 0.298 120.702 120.400 0.007 0.000 2.340 91 D HA 0.046 4.686 4.640 0.000 0.000 0.217 91 D C 1.234 177.540 176.300 0.010 0.000 1.081 91 D CA 0.224 54.229 54.000 0.009 0.000 0.842 91 D CB 0.407 41.213 40.800 0.010 0.000 0.934 91 D HN 0.220 nan 8.370 nan 0.000 0.511 92 L N -2.657 118.571 121.223 0.008 0.000 2.791 92 L HA 0.574 4.914 4.340 0.000 0.000 0.239 92 L C 1.175 178.049 176.870 0.007 0.000 1.203 92 L CA -0.304 54.541 54.840 0.008 0.000 1.002 92 L CB -0.338 41.725 42.059 0.007 0.000 1.295 92 L HN -0.118 nan 8.230 nan 0.000 0.504 93 A N -0.824 122.001 122.820 0.008 0.000 2.538 93 A HA 0.878 5.198 4.320 0.000 0.000 0.269 93 A C 0.836 178.424 177.584 0.007 0.000 1.231 93 A CA 0.358 52.399 52.037 0.006 0.000 0.948 93 A CB 0.047 19.050 19.000 0.005 0.000 1.110 93 A HN 0.469 nan 8.150 nan 0.000 0.529 94 A N -1.827 120.999 122.820 0.009 0.000 2.527 94 A HA 0.624 4.944 4.320 0.000 0.000 0.293 94 A C 0.866 178.459 177.584 0.015 0.000 1.117 94 A CA 0.035 52.078 52.037 0.011 0.000 0.723 94 A CB 0.362 19.369 19.000 0.013 0.000 1.313 94 A HN 0.674 nan 8.150 nan 0.000 0.411 95 G N -0.220 108.591 108.800 0.018 0.000 2.920 95 G HA2 0.366 4.326 3.960 0.000 0.000 0.208 95 G HA3 0.366 4.326 3.960 0.000 0.000 0.208 95 G C 0.560 175.481 174.900 0.035 0.000 1.159 95 G CA 0.815 45.929 45.100 0.024 0.000 0.784 95 G HN 1.325 nan 8.290 nan 0.000 0.535 96 V N -0.688 119.247 119.914 0.035 0.000 2.872 96 V HA 0.148 4.268 4.120 0.000 0.000 0.307 96 V C 0.315 176.429 176.094 0.033 0.000 1.072 96 V CA -1.400 60.924 62.300 0.040 0.000 1.148 96 V CB 0.838 32.683 31.823 0.036 0.000 0.954 96 V HN 0.182 nan 8.190 nan 0.000 0.490 97 D N 2.752 123.173 120.400 0.035 0.000 2.451 97 D HA 0.185 4.825 4.640 0.000 0.000 0.254 97 D C -0.237 176.075 176.300 0.021 0.000 1.204 97 D CA 0.209 54.224 54.000 0.025 0.000 0.896 97 D CB 0.638 41.451 40.800 0.022 0.000 1.136 97 D HN 0.528 nan 8.370 nan 0.000 0.499 98 V N 4.281 124.205 119.914 0.017 0.000 2.432 98 V HA 0.309 4.429 4.120 0.000 0.000 0.275 98 V C 0.075 176.176 176.094 0.011 0.000 1.043 98 V CA -0.434 61.875 62.300 0.014 0.000 0.925 98 V CB 1.107 32.938 31.823 0.012 0.000 0.985 98 V HN 0.579 nan 8.190 nan 0.000 0.466 99 Q N 4.674 124.480 119.800 0.010 0.000 2.290 99 Q HA 0.490 4.831 4.340 0.000 0.000 0.269 99 Q C -0.084 175.920 176.000 0.006 0.000 1.016 99 Q CA -0.457 55.350 55.803 0.007 0.000 0.754 99 Q CB 1.634 30.375 28.738 0.005 0.000 1.247 99 Q HN 0.748 nan 8.270 nan 0.000 0.451 100 I N -0.360 120.213 120.570 0.005 0.000 3.860 100 I HA 0.345 4.515 4.170 0.000 0.000 0.319 100 I C 0.007 176.126 176.117 0.003 0.000 1.279 100 I CA -0.511 60.792 61.300 0.005 0.000 1.220 100 I CB 0.613 38.616 38.000 0.005 0.000 1.027 100 I HN 0.251 nan 8.210 nan 0.000 0.428 101 S N 2.517 118.219 115.700 0.003 0.000 2.572 101 S HA 0.406 4.876 4.470 0.000 0.000 0.279 101 S C 0.298 174.899 174.600 0.001 0.000 1.341 101 S CA -0.372 57.830 58.200 0.002 0.000 1.043 101 S CB 1.016 64.217 63.200 0.002 0.000 0.887 101 S HN 0.225 nan 8.310 nan 0.000 0.516 102 L N 0.000 121.223 121.223 0.001 0.000 2.949 102 L HA 0.000 4.340 4.340 0.000 0.000 0.249 102 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 102 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 102 L HN 0.000 nan 8.230 nan 0.000 0.502