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 1d2v_1_A DATA FIRST_RESID 1 DATA SEQUENCE cPEQDKYRTI TGMcNNRRSP TLGASNRAFV RWLPAEYEDG FSLPYGWTPG DATA SEQUENCE VKRNGFPVAL ARAVSNEIVR FPTDQLTPDQ ERSLMFMQWG QLLDHDLDFT DATA SEQUENCE PEPA 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 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.093 174.090 0.004 0.000 1.270 1 c CA 0.000 56.332 56.329 0.005 0.000 1.963 1 c CB 0.000 42.513 42.510 0.005 0.000 2.134 2 P HA 0.292 nan 4.420 nan 0.000 0.271 2 P C 0.822 178.122 177.300 -0.001 0.000 1.233 2 P CA -0.174 62.927 63.100 0.003 0.000 0.789 2 P CB 0.762 32.465 31.700 0.005 0.000 0.951 3 E N -0.366 119.833 120.200 -0.002 0.000 2.028 3 E HA -0.159 4.212 4.350 0.035 0.000 0.191 3 E C 0.568 177.162 176.600 -0.009 0.000 0.988 3 E CA 1.051 57.448 56.400 -0.005 0.000 0.799 3 E CB 0.221 29.918 29.700 -0.005 0.000 0.755 3 E HN 0.486 nan 8.360 nan 0.000 0.447 4 Q N -0.011 119.781 119.800 -0.014 0.000 2.451 4 Q HA 0.270 4.631 4.340 0.035 0.000 0.281 4 Q C -2.015 173.967 176.000 -0.031 0.000 1.099 4 Q CA -0.829 54.959 55.803 -0.024 0.000 0.806 4 Q CB 1.823 30.544 28.738 -0.029 0.000 1.419 4 Q HN 0.122 nan 8.270 nan 0.000 0.427 5 D N 1.095 121.464 120.400 -0.051 0.000 2.886 5 D HA 0.133 4.794 4.640 0.035 0.000 0.216 5 D C -0.588 175.618 176.300 -0.156 0.000 1.256 5 D CA -0.668 53.289 54.000 -0.072 0.000 0.844 5 D CB 1.316 42.098 40.800 -0.029 0.000 1.669 5 D HN 0.591 nan 8.370 nan 0.000 0.513 6 K N 0.050 120.265 120.400 -0.308 0.000 2.356 6 K HA 0.099 4.441 4.320 0.035 0.000 0.195 6 K C -0.564 175.580 176.600 -0.759 0.000 1.037 6 K CA 0.499 56.436 56.287 -0.584 0.000 1.014 6 K CB 0.230 32.239 32.500 -0.819 0.000 0.815 6 K HN 0.380 nan 8.250 nan 0.000 0.507 7 Y N 0.477 120.782 120.300 0.009 0.000 2.536 7 Y HA 0.408 4.979 4.550 0.035 0.000 0.347 7 Y C -0.215 175.691 175.900 0.010 0.000 1.000 7 Y CA -1.377 56.729 58.100 0.010 0.000 1.051 7 Y CB 1.060 39.525 38.460 0.009 0.000 1.259 7 Y HN -0.246 nan 8.280 nan 0.000 0.468 8 R N 0.496 121.102 120.500 0.177 0.000 2.679 8 R HA 0.217 4.578 4.340 0.035 0.000 0.268 8 R C 0.295 176.654 176.300 0.098 0.000 1.044 8 R CA 0.104 56.266 56.100 0.103 0.000 1.105 8 R CB 0.217 30.568 30.300 0.084 0.000 0.989 8 R HN 0.818 nan 8.270 nan 0.000 0.447 9 T N -0.984 113.608 114.554 0.063 0.000 2.828 9 T HA 0.138 4.509 4.350 0.035 0.000 0.290 9 T C 1.591 176.311 174.700 0.034 0.000 1.019 9 T CA -0.900 61.229 62.100 0.047 0.000 1.031 9 T CB 0.657 69.544 68.868 0.032 0.000 1.001 9 T HN 0.305 nan 8.240 nan 0.000 0.531 10 I N 1.692 122.276 120.570 0.022 0.000 2.252 10 I HA -0.106 4.086 4.170 0.035 0.000 0.245 10 I C 2.854 178.976 176.117 0.008 0.000 1.102 10 I CA 1.977 63.284 61.300 0.011 0.000 1.385 10 I CB -1.671 36.331 38.000 0.003 0.000 1.064 10 I HN 0.971 nan 8.210 nan 0.000 0.414 11 T N -1.969 112.589 114.554 0.007 0.000 3.118 11 T HA 0.176 4.547 4.350 0.035 0.000 0.260 11 T C 1.633 176.335 174.700 0.004 0.000 1.139 11 T CA 0.808 62.909 62.100 0.002 0.000 1.085 11 T CB 0.067 68.934 68.868 -0.002 0.000 0.934 11 T HN 0.502 nan 8.240 nan 0.000 0.518 12 G N 1.054 109.861 108.800 0.012 0.000 2.225 12 G HA2 -0.321 3.660 3.960 0.035 0.000 0.254 12 G HA3 -0.321 3.660 3.960 0.035 0.000 0.254 12 G C 0.078 174.986 174.900 0.013 0.000 0.988 12 G CA 0.200 45.309 45.100 0.015 0.000 0.625 12 G HN 0.814 nan 8.290 nan 0.000 0.527 13 M N 0.865 120.470 119.600 0.009 0.000 2.240 13 M HA 0.395 4.896 4.480 0.035 0.000 0.346 13 M C 1.594 177.901 176.300 0.013 0.000 1.236 13 M CA 1.438 56.743 55.300 0.008 0.000 0.986 13 M CB -0.116 32.487 32.600 0.005 0.000 1.786 13 M HN 1.069 nan 8.290 nan 0.000 0.457 14 c N 2.578 121.184 118.600 0.011 0.000 4.784 14 c HA -0.214 4.377 4.570 0.035 0.000 0.261 14 c C 2.114 176.213 174.090 0.014 0.000 1.492 14 c CA 0.775 57.111 56.329 0.012 0.000 1.622 14 c CB -3.290 39.226 42.510 0.011 0.000 1.855 14 c HN 1.070 nan 8.230 nan 0.000 0.662 15 N N 1.795 120.506 118.700 0.018 0.000 2.061 15 N HA -0.143 4.618 4.740 0.035 0.000 0.193 15 N C 0.444 175.965 175.510 0.018 0.000 1.030 15 N CA 1.624 54.686 53.050 0.020 0.000 0.856 15 N CB -0.232 38.270 38.487 0.025 0.000 1.023 15 N HN 0.820 nan 8.380 nan 0.000 0.424 16 N N 0.690 119.401 118.700 0.019 0.000 2.462 16 N HA 0.067 4.828 4.740 0.035 0.000 0.242 16 N C 0.531 176.049 175.510 0.014 0.000 1.010 16 N CA -0.208 52.853 53.050 0.018 0.000 0.939 16 N CB 0.865 39.365 38.487 0.022 0.000 1.127 16 N HN 0.039 nan 8.380 nan 0.000 0.509 17 R N 2.381 122.888 120.500 0.012 0.000 2.083 17 R HA -0.022 4.339 4.340 0.035 0.000 0.237 17 R C 1.886 178.191 176.300 0.009 0.000 1.137 17 R CA 1.647 57.752 56.100 0.009 0.000 0.951 17 R CB -0.063 30.240 30.300 0.006 0.000 0.851 17 R HN 0.566 nan 8.270 nan 0.000 0.434 18 R N -1.135 119.371 120.500 0.010 0.000 2.115 18 R HA 0.033 4.394 4.340 0.035 0.000 0.230 18 R C 0.395 176.702 176.300 0.011 0.000 1.111 18 R CA 1.228 57.335 56.100 0.010 0.000 0.976 18 R CB 0.040 30.347 30.300 0.012 0.000 0.870 18 R HN 0.002 nan 8.270 nan 0.000 0.445 19 S N 0.156 115.864 115.700 0.013 0.000 2.293 19 S HA 0.232 4.723 4.470 0.035 0.000 0.154 19 S C -2.092 172.516 174.600 0.012 0.000 1.602 19 S CA -1.379 56.828 58.200 0.013 0.000 1.260 19 S CB 1.106 64.317 63.200 0.017 0.000 1.270 19 S HN -0.026 nan 8.310 nan 0.000 0.416 20 P HA -0.103 nan 4.420 nan 0.000 0.226 20 P C 1.267 178.570 177.300 0.005 0.000 1.146 20 P CA 1.157 64.262 63.100 0.008 0.000 0.773 20 P CB -0.347 31.357 31.700 0.006 0.000 0.772 21 T N -3.702 110.854 114.554 0.002 0.000 3.065 21 T HA 0.105 4.477 4.350 0.035 0.000 0.252 21 T C 0.961 175.659 174.700 -0.004 0.000 1.099 21 T CA -0.205 61.892 62.100 -0.005 0.000 1.063 21 T CB -0.769 68.092 68.868 -0.011 0.000 0.948 21 T HN -0.032 nan 8.240 nan 0.000 0.506 22 L N 2.262 123.489 121.223 0.007 0.000 2.654 22 L HA 0.346 4.708 4.340 0.035 0.000 0.271 22 L C 1.690 178.570 176.870 0.015 0.000 1.169 22 L CA 1.022 55.871 54.840 0.015 0.000 0.947 22 L CB -0.285 41.791 42.059 0.028 0.000 1.232 22 L HN 0.629 nan 8.230 nan 0.000 0.486 23 G N 2.238 111.043 108.800 0.009 0.000 2.199 23 G HA2 -0.262 3.719 3.960 0.035 0.000 0.254 23 G HA3 -0.262 3.719 3.960 0.035 0.000 0.254 23 G C 0.427 175.326 174.900 -0.002 0.000 0.982 23 G CA -0.009 45.098 45.100 0.012 0.000 0.632 23 G HN 0.910 nan 8.290 nan 0.000 0.529 24 A N 0.490 123.303 122.820 -0.012 0.000 2.351 24 A HA 0.733 5.075 4.320 0.035 0.000 0.257 24 A C 1.083 178.643 177.584 -0.040 0.000 1.087 24 A CA 0.970 52.996 52.037 -0.017 0.000 0.798 24 A CB 0.371 19.362 19.000 -0.014 0.000 1.033 24 A HN 1.963 nan 8.150 nan 0.000 0.488 25 S N 1.518 117.197 115.700 -0.034 0.000 2.593 25 S HA 0.269 4.760 4.470 0.035 0.000 0.269 25 S C 0.292 174.855 174.600 -0.063 0.000 1.334 25 S CA -0.069 58.102 58.200 -0.047 0.000 1.015 25 S CB 0.206 63.392 63.200 -0.023 0.000 0.912 25 S HN 0.834 nan 8.310 nan 0.000 0.541 26 N N 0.663 119.311 118.700 -0.085 0.000 2.758 26 N HA -0.121 4.640 4.740 0.035 0.000 0.248 26 N C -0.946 174.497 175.510 -0.111 0.000 1.076 26 N CA 0.729 53.725 53.050 -0.091 0.000 0.696 26 N CB -0.862 37.594 38.487 -0.051 0.000 0.979 26 N HN 0.591 nan 8.380 nan 0.000 0.550 27 R N -0.184 120.218 120.500 -0.163 0.000 2.854 27 R HA 0.737 5.099 4.340 0.035 0.000 0.271 27 R C 0.194 176.343 176.300 -0.251 0.000 0.996 27 R CA -0.558 55.448 56.100 -0.156 0.000 0.961 27 R CB 1.080 31.311 30.300 -0.115 0.000 1.182 27 R HN 0.170 nan 8.270 nan 0.000 0.479 28 A N 1.888 124.604 122.820 -0.173 0.000 2.445 28 A HA 0.373 4.715 4.320 0.035 0.000 0.242 28 A C -0.286 177.183 177.584 -0.192 0.000 1.075 28 A CA -0.097 51.838 52.037 -0.169 0.000 0.777 28 A CB -0.139 18.838 19.000 -0.038 0.000 1.013 28 A HN 0.493 nan 8.150 nan 0.000 0.493 29 F N 0.746 120.665 119.950 -0.051 0.000 2.496 29 F HA 0.266 4.815 4.527 0.038 0.000 0.344 29 F C 1.002 176.758 175.800 -0.074 0.000 1.155 29 F CA 0.447 58.399 58.000 -0.080 0.000 1.302 29 F CB 0.630 39.562 39.000 -0.114 0.000 1.159 29 F HN 0.354 nan 8.300 nan 0.000 0.595 30 V N 4.463 124.447 119.914 0.116 0.000 2.686 30 V HA 0.262 4.403 4.120 0.035 0.000 0.295 30 V C 0.010 176.090 176.094 -0.023 0.000 1.055 30 V CA -0.713 61.617 62.300 0.051 0.000 1.050 30 V CB 0.670 32.534 31.823 0.069 0.000 0.984 30 V HN 0.527 nan 8.190 nan 0.000 0.482 31 R N 5.575 126.101 120.500 0.044 0.000 2.229 31 R HA 0.173 4.534 4.340 0.035 0.000 0.328 31 R C 0.124 176.535 176.300 0.186 0.000 1.009 31 R CA -0.251 55.876 56.100 0.045 0.000 0.864 31 R CB 0.984 31.326 30.300 0.070 0.000 1.085 31 R HN 0.857 nan 8.270 nan 0.000 0.453 32 W N 2.437 123.747 121.300 0.017 0.000 2.770 32 W HA 0.193 4.874 4.660 0.035 0.000 0.256 32 W C 0.303 176.825 176.519 0.005 0.000 1.291 32 W CA 0.191 57.543 57.345 0.011 0.000 1.396 32 W CB 0.022 29.485 29.460 0.005 0.000 1.114 32 W HN 0.279 nan 8.180 nan 0.000 0.637 33 L N -0.412 120.936 121.223 0.208 0.000 2.424 33 L HA 0.357 4.718 4.340 0.035 0.000 0.258 33 L C -2.241 174.671 176.870 0.069 0.000 0.995 33 L CA -2.094 52.815 54.840 0.116 0.000 0.821 33 L CB 1.921 44.033 42.059 0.090 0.000 1.383 33 L HN -0.507 nan 8.230 nan 0.000 0.410 34 P HA 0.126 nan 4.420 nan 0.000 0.265 34 P C -0.645 176.656 177.300 0.001 0.000 1.193 34 P CA -0.159 62.965 63.100 0.040 0.000 0.765 34 P CB 0.652 32.380 31.700 0.047 0.000 0.823 35 A N 3.125 125.932 122.820 -0.021 0.000 2.445 35 A HA 0.116 4.457 4.320 0.035 0.000 0.242 35 A C 0.139 177.618 177.584 -0.175 0.000 1.075 35 A CA -0.044 51.899 52.037 -0.157 0.000 0.777 35 A CB -0.029 18.869 19.000 -0.171 0.000 1.013 35 A HN 0.571 nan 8.150 nan 0.000 0.493 36 E N 1.199 121.210 120.200 -0.314 0.000 2.183 36 E HA 0.397 4.768 4.350 0.035 0.000 0.250 36 E C -1.770 174.663 176.600 -0.278 0.000 0.901 36 E CA -0.010 56.310 56.400 -0.133 0.000 0.741 36 E CB 0.996 30.721 29.700 0.041 0.000 1.182 36 E HN 0.610 nan 8.360 nan 0.000 0.425 37 Y N 0.534 120.770 120.300 -0.108 0.000 2.509 37 Y HA 0.123 4.692 4.550 0.032 0.000 0.341 37 Y C 1.637 177.185 175.900 -0.588 0.000 1.038 37 Y CA -0.890 56.992 58.100 -0.362 0.000 1.089 37 Y CB 1.307 39.582 38.460 -0.308 0.000 1.241 37 Y HN 0.440 nan 8.280 nan 0.000 0.468 38 E N 0.813 120.573 120.200 -0.734 0.000 2.086 38 E HA -0.280 4.091 4.350 0.035 0.000 0.200 38 E C 0.564 177.010 176.600 -0.255 0.000 1.012 38 E CA 2.133 58.128 56.400 -0.675 0.000 0.812 38 E CB 0.074 29.514 29.700 -0.433 0.000 0.743 38 E HN 0.868 nan 8.360 nan 0.000 0.453 39 D N -2.163 118.075 120.400 -0.270 0.000 2.342 39 D HA 0.102 4.764 4.640 0.035 0.000 0.221 39 D C 1.194 177.472 176.300 -0.038 0.000 1.101 39 D CA 0.722 54.609 54.000 -0.188 0.000 0.837 39 D CB 0.491 41.052 40.800 -0.400 0.000 0.938 39 D HN 0.368 nan 8.370 nan 0.000 0.508 40 G N 0.764 109.563 108.800 -0.002 0.000 2.284 40 G HA2 -0.371 3.610 3.960 0.035 0.000 0.247 40 G HA3 -0.371 3.610 3.960 0.035 0.000 0.247 40 G C 0.630 175.682 174.900 0.252 0.000 1.012 40 G CA 0.524 45.712 45.100 0.148 0.000 0.618 40 G HN 0.542 nan 8.290 nan 0.000 0.521 41 F N -2.384 117.564 119.950 -0.003 0.000 2.880 41 F HA 0.727 5.279 4.527 0.042 0.000 0.346 41 F C 1.260 176.778 175.800 -0.470 0.000 1.054 41 F CA 0.862 58.815 58.000 -0.079 0.000 1.151 41 F CB 0.297 39.243 39.000 -0.089 0.000 1.066 41 F HN 0.346 nan 8.300 nan 0.000 0.566 42 S N -0.416 114.520 115.700 -1.273 0.000 2.501 42 S HA 0.355 4.847 4.470 0.035 0.000 0.250 42 S C -0.125 173.763 174.600 -1.187 0.000 0.959 42 S CA -0.265 57.089 58.200 -1.409 0.000 1.250 42 S CB -0.459 62.198 63.200 -0.906 0.000 0.933 42 S HN 0.123 nan 8.310 nan 0.000 0.420 43 L N 4.641 125.307 121.223 -0.929 0.000 2.410 43 L HA 0.362 4.723 4.340 0.035 0.000 0.273 43 L C -2.240 174.444 176.870 -0.309 0.000 1.144 43 L CA -1.537 52.872 54.840 -0.718 0.000 0.863 43 L CB 0.558 42.193 42.059 -0.707 0.000 1.140 43 L HN 0.266 nan 8.230 nan 0.000 0.463 44 P HA 0.043 nan 4.420 nan 0.000 0.277 44 P C -0.994 176.350 177.300 0.072 0.000 1.240 44 P CA -0.348 62.811 63.100 0.099 0.000 0.798 44 P CB 0.503 32.310 31.700 0.178 0.000 0.979 45 Y N 0.631 121.015 120.300 0.141 0.000 2.620 45 Y HA 0.250 4.819 4.550 0.032 0.000 0.330 45 Y C 2.050 178.026 175.900 0.128 0.000 1.186 45 Y CA 1.916 60.086 58.100 0.117 0.000 1.467 45 Y CB -0.057 38.446 38.460 0.070 0.000 1.262 45 Y HN 0.806 nan 8.280 nan 0.000 0.550 46 G N 2.395 111.379 108.800 0.307 0.000 2.195 46 G HA2 -0.266 3.715 3.960 0.035 0.000 0.224 46 G HA3 -0.266 3.715 3.960 0.035 0.000 0.224 46 G C 0.920 175.914 174.900 0.155 0.000 0.990 46 G CA 0.177 45.391 45.100 0.189 0.000 0.639 46 G HN 0.795 nan 8.290 nan 0.000 0.514 47 W N 1.568 122.887 121.300 0.032 0.000 2.444 47 W HA 0.168 4.847 4.660 0.033 0.000 0.308 47 W C 0.141 176.659 176.519 -0.002 0.000 1.183 47 W CA 1.898 59.240 57.345 -0.005 0.000 1.340 47 W CB -0.055 29.376 29.460 -0.049 0.000 1.138 47 W HN 0.178 nan 8.180 nan 0.000 0.510 48 T N 2.907 117.598 114.554 0.227 0.000 2.749 48 T HA 0.274 4.646 4.350 0.035 0.000 0.287 48 T C -2.498 172.241 174.700 0.065 0.000 0.970 48 T CA -1.114 61.066 62.100 0.135 0.000 0.980 48 T CB 1.485 70.471 68.868 0.196 0.000 0.924 48 T HN -0.202 nan 8.240 nan 0.000 0.456 49 P HA 0.249 nan 4.420 nan 0.000 0.264 49 P C 1.097 178.415 177.300 0.030 0.000 1.193 49 P CA 0.720 63.824 63.100 0.006 0.000 0.763 49 P CB 0.330 32.019 31.700 -0.019 0.000 0.810 50 G N 1.591 110.413 108.800 0.035 0.000 2.199 50 G HA2 -0.228 3.753 3.960 0.035 0.000 0.254 50 G HA3 -0.228 3.753 3.960 0.035 0.000 0.254 50 G C 0.088 175.023 174.900 0.058 0.000 0.982 50 G CA -0.125 44.997 45.100 0.038 0.000 0.632 50 G HN 0.532 nan 8.290 nan 0.000 0.529 51 V N 1.837 121.803 119.914 0.087 0.000 2.389 51 V HA 0.456 4.597 4.120 0.035 0.000 0.264 51 V C 0.748 176.933 176.094 0.151 0.000 1.049 51 V CA -0.317 62.057 62.300 0.123 0.000 0.932 51 V CB 1.192 33.106 31.823 0.151 0.000 1.011 51 V HN 0.295 nan 8.190 nan 0.000 0.475 52 K N 3.636 124.103 120.400 0.111 0.000 2.168 52 K HA 0.369 4.710 4.320 0.035 0.000 0.258 52 K C 0.251 176.894 176.600 0.072 0.000 1.010 52 K CA -0.245 56.088 56.287 0.076 0.000 0.929 52 K CB 0.451 32.964 32.500 0.022 0.000 0.998 52 K HN 0.545 nan 8.250 nan 0.000 0.479 53 R N 2.482 122.935 120.500 -0.079 0.000 2.239 53 R HA 0.113 4.475 4.340 0.035 0.000 0.332 53 R C -0.636 175.586 176.300 -0.130 0.000 0.988 53 R CA 0.062 55.935 56.100 -0.379 0.000 0.859 53 R CB -0.175 29.632 30.300 -0.821 0.000 1.148 53 R HN 0.882 nan 8.270 nan 0.000 0.482 54 N N 3.176 121.845 118.700 -0.052 0.000 2.725 54 N HA -0.250 4.511 4.740 0.035 0.000 0.251 54 N C 0.421 175.986 175.510 0.093 0.000 1.031 54 N CA 0.709 53.778 53.050 0.032 0.000 0.720 54 N CB -0.526 37.976 38.487 0.026 0.000 0.930 54 N HN 1.100 nan 8.380 nan 0.000 0.543 55 G N -1.506 107.286 108.800 -0.014 0.000 2.176 55 G HA2 -0.296 3.685 3.960 0.035 0.000 0.253 55 G HA3 -0.296 3.685 3.960 0.035 0.000 0.253 55 G C -0.088 174.526 174.900 -0.478 0.000 0.979 55 G CA 0.525 45.492 45.100 -0.221 0.000 0.641 55 G HN 0.421 nan 8.290 nan 0.000 0.530 56 F N 1.534 121.458 119.950 -0.043 0.000 2.588 56 F HA 0.610 5.140 4.527 0.005 0.000 0.314 56 F C -1.979 173.798 175.800 -0.039 0.000 1.069 56 F CA -2.319 55.659 58.000 -0.037 0.000 0.931 56 F CB 2.225 41.198 39.000 -0.044 0.000 1.260 56 F HN -0.175 nan 8.300 nan 0.000 0.465 57 P HA 0.038 nan 4.420 nan 0.000 0.269 57 P C -0.530 176.816 177.300 0.077 0.000 1.209 57 P CA -0.034 63.119 63.100 0.088 0.000 0.776 57 P CB 0.965 32.708 31.700 0.072 0.000 0.876 58 V N 2.706 122.656 119.914 0.060 0.000 2.485 58 V HA 0.132 4.273 4.120 0.035 0.000 0.287 58 V C 1.157 177.277 176.094 0.044 0.000 1.022 58 V CA 0.015 62.344 62.300 0.047 0.000 1.067 58 V CB -0.151 31.730 31.823 0.097 0.000 0.967 58 V HN 0.697 nan 8.190 nan 0.000 0.479 59 A N 6.600 129.436 122.820 0.026 0.000 2.409 59 A HA 0.556 4.898 4.320 0.035 0.000 0.267 59 A C -0.241 177.357 177.584 0.024 0.000 1.127 59 A CA -0.565 51.485 52.037 0.021 0.000 0.795 59 A CB -0.052 18.951 19.000 0.004 0.000 1.061 59 A HN 0.706 nan 8.150 nan 0.000 0.502 60 L N 2.498 123.734 121.223 0.023 0.000 2.559 60 L HA 0.074 4.435 4.340 0.035 0.000 0.274 60 L C 1.811 178.692 176.870 0.019 0.000 1.205 60 L CA 1.219 56.071 54.840 0.021 0.000 0.907 60 L CB -0.329 41.738 42.059 0.014 0.000 1.153 60 L HN 0.876 nan 8.230 nan 0.000 0.490 61 A N 3.912 126.745 122.820 0.022 0.000 1.917 61 A HA -0.243 4.098 4.320 0.035 0.000 0.219 61 A C 2.303 179.896 177.584 0.016 0.000 1.182 61 A CA 1.852 53.901 52.037 0.020 0.000 0.633 61 A CB -0.394 18.620 19.000 0.024 0.000 0.819 61 A HN 0.794 nan 8.150 nan 0.000 0.448 62 R N 0.055 120.564 120.500 0.014 0.000 2.115 62 R HA 0.069 4.430 4.340 0.035 0.000 0.230 62 R C 2.049 178.356 176.300 0.011 0.000 1.111 62 R CA 1.751 57.858 56.100 0.012 0.000 0.976 62 R CB -0.833 29.473 30.300 0.008 0.000 0.870 62 R HN 0.388 nan 8.270 nan 0.000 0.445 63 A N -0.266 122.560 122.820 0.011 0.000 1.898 63 A HA -0.039 4.302 4.320 0.035 0.000 0.216 63 A C 2.255 179.846 177.584 0.011 0.000 1.181 63 A CA 1.533 53.576 52.037 0.010 0.000 0.620 63 A CB -0.619 18.387 19.000 0.010 0.000 0.819 63 A HN 0.161 nan 8.150 nan 0.000 0.442 64 V N -0.268 119.653 119.914 0.011 0.000 2.343 64 V HA -0.224 3.918 4.120 0.035 0.000 0.247 64 V C 2.823 178.927 176.094 0.016 0.000 1.051 64 V CA 2.330 64.636 62.300 0.009 0.000 1.036 64 V CB -0.811 31.015 31.823 0.006 0.000 0.654 64 V HN 0.669 nan 8.190 nan 0.000 0.451 65 S N 0.328 116.039 115.700 0.019 0.000 2.368 65 S HA -0.218 4.273 4.470 0.035 0.000 0.225 65 S C 1.931 176.548 174.600 0.029 0.000 1.030 65 S CA 1.896 60.111 58.200 0.026 0.000 0.999 65 S CB -0.427 62.787 63.200 0.023 0.000 0.844 65 S HN 0.654 nan 8.310 nan 0.000 0.459 66 N N 1.218 119.930 118.700 0.021 0.000 2.142 66 N HA -0.031 4.730 4.740 0.035 0.000 0.186 66 N C 1.662 177.187 175.510 0.025 0.000 1.023 66 N CA 1.291 54.352 53.050 0.020 0.000 0.852 66 N CB -0.427 38.068 38.487 0.013 0.000 0.998 66 N HN 0.468 nan 8.380 nan 0.000 0.424 67 E N -0.058 120.155 120.200 0.022 0.000 2.250 67 E HA 0.145 4.517 4.350 0.035 0.000 0.192 67 E C 1.797 178.412 176.600 0.025 0.000 0.986 67 E CA 0.323 56.736 56.400 0.021 0.000 0.849 67 E CB 0.438 30.146 29.700 0.013 0.000 0.797 67 E HN 0.443 nan 8.360 nan 0.000 0.482 68 I N -0.713 119.874 120.570 0.028 0.000 3.971 68 I HA -0.021 4.170 4.170 0.035 0.000 0.303 68 I C 1.793 177.938 176.117 0.046 0.000 1.233 68 I CA 0.231 61.548 61.300 0.027 0.000 1.346 68 I CB 0.571 38.578 38.000 0.013 0.000 1.273 68 I HN -0.147 nan 8.210 nan 0.000 0.448 69 V N 0.562 120.511 119.914 0.059 0.000 2.685 69 V HA 0.050 4.191 4.120 0.035 0.000 0.244 69 V C 1.426 177.618 176.094 0.162 0.000 1.054 69 V CA 0.263 62.619 62.300 0.093 0.000 1.076 69 V CB -0.407 31.462 31.823 0.076 0.000 0.725 69 V HN 0.284 nan 8.190 nan 0.000 0.467 70 R N 1.291 121.861 120.500 0.117 0.000 2.583 70 R HA 0.142 4.503 4.340 0.035 0.000 0.274 70 R C -0.783 175.641 176.300 0.207 0.000 0.998 70 R CA 0.333 56.499 56.100 0.109 0.000 1.081 70 R CB 0.134 30.460 30.300 0.043 0.000 0.940 70 R HN 0.404 nan 8.270 nan 0.000 0.413 71 F N 2.425 122.378 119.950 0.005 0.000 2.654 71 F HA 0.529 5.076 4.527 0.032 0.000 0.308 71 F C -2.814 172.989 175.800 0.005 0.000 1.108 71 F CA -2.779 55.224 58.000 0.005 0.000 0.957 71 F CB 0.763 39.766 39.000 0.006 0.000 1.309 71 F HN 0.407 nan 8.300 nan 0.000 0.446 72 P HA 0.236 nan 4.420 nan 0.000 0.266 72 P C 0.562 177.706 177.300 -0.259 0.000 1.215 72 P CA -0.007 63.023 63.100 -0.117 0.000 0.763 72 P CB 1.185 32.906 31.700 0.036 0.000 0.806 73 T N 1.102 115.451 114.554 -0.341 0.000 2.699 73 T HA -0.196 4.175 4.350 0.035 0.000 0.268 73 T C 1.251 175.920 174.700 -0.052 0.000 1.036 73 T CA 1.933 63.857 62.100 -0.292 0.000 1.147 73 T CB -0.588 68.163 68.868 -0.194 0.000 0.862 73 T HN 0.630 nan 8.240 nan 0.000 0.446 74 D N 1.080 121.471 120.400 -0.015 0.000 2.378 74 D HA -0.108 4.553 4.640 0.035 0.000 0.222 74 D C 1.789 178.142 176.300 0.088 0.000 0.980 74 D CA 0.601 54.622 54.000 0.034 0.000 0.907 74 D CB -0.351 40.460 40.800 0.018 0.000 0.899 74 D HN 0.259 nan 8.370 nan 0.000 0.527 75 Q N -0.034 119.863 119.800 0.161 0.000 2.425 75 Q HA 0.147 4.508 4.340 0.035 0.000 0.204 75 Q C 0.955 177.114 176.000 0.265 0.000 0.933 75 Q CA -0.303 55.627 55.803 0.213 0.000 0.939 75 Q CB 0.291 29.193 28.738 0.274 0.000 1.044 75 Q HN 0.456 nan 8.270 nan 0.000 0.513 76 L N 2.159 123.607 121.223 0.375 0.000 2.615 76 L HA -0.055 4.306 4.340 0.035 0.000 0.284 76 L C -0.546 176.401 176.870 0.128 0.000 1.237 76 L CA 0.744 55.777 54.840 0.322 0.000 0.905 76 L CB 0.537 42.768 42.059 0.286 0.000 1.149 76 L HN -0.073 nan 8.230 nan 0.000 0.499 77 T N 6.177 120.766 114.554 0.058 0.000 2.756 77 T HA 0.420 4.791 4.350 0.035 0.000 0.290 77 T C -2.191 172.525 174.700 0.026 0.000 0.985 77 T CA -0.889 61.225 62.100 0.023 0.000 0.955 77 T CB 1.015 69.873 68.868 -0.017 0.000 0.930 77 T HN 0.508 nan 8.240 nan 0.000 0.451 78 P HA 0.163 nan 4.420 nan 0.000 0.271 78 P C -0.398 176.908 177.300 0.011 0.000 1.220 78 P CA -0.438 62.678 63.100 0.026 0.000 0.768 78 P CB 0.438 32.152 31.700 0.023 0.000 0.848 79 D N 2.454 122.861 120.400 0.012 0.000 2.344 79 D HA -0.009 4.652 4.640 0.035 0.000 0.253 79 D C 0.885 177.172 176.300 -0.022 0.000 1.255 79 D CA 0.216 54.211 54.000 -0.009 0.000 0.894 79 D CB 0.671 41.466 40.800 -0.009 0.000 1.067 79 D HN 0.319 nan 8.370 nan 0.000 0.492 80 Q N 2.324 122.107 119.800 -0.028 0.000 2.226 80 Q HA -0.145 4.216 4.340 0.035 0.000 0.204 80 Q C 0.593 176.563 176.000 -0.049 0.000 0.975 80 Q CA 1.068 56.853 55.803 -0.030 0.000 0.866 80 Q CB 0.314 29.036 28.738 -0.027 0.000 0.915 80 Q HN 0.602 nan 8.270 nan 0.000 0.440 81 E N -0.278 119.878 120.200 -0.074 0.000 2.501 81 E HA 0.118 4.489 4.350 0.035 0.000 0.200 81 E C -0.392 176.103 176.600 -0.175 0.000 1.016 81 E CA -0.076 56.259 56.400 -0.109 0.000 0.921 81 E CB 0.661 30.294 29.700 -0.113 0.000 1.034 81 E HN -0.002 nan 8.360 nan 0.000 0.468 82 R N 0.548 120.955 120.500 -0.156 0.000 2.604 82 R HA 0.310 4.671 4.340 0.035 0.000 0.281 82 R C -0.428 175.846 176.300 -0.044 0.000 1.020 82 R CA -0.537 55.440 56.100 -0.205 0.000 0.899 82 R CB 1.767 31.847 30.300 -0.367 0.000 1.205 82 R HN 0.051 nan 8.270 nan 0.000 0.450 83 S N 0.903 116.608 115.700 0.009 0.000 2.669 83 S HA 0.202 4.693 4.470 0.035 0.000 0.270 83 S C 1.086 175.766 174.600 0.133 0.000 1.225 83 S CA -0.755 57.483 58.200 0.063 0.000 0.991 83 S CB 1.007 64.243 63.200 0.059 0.000 0.987 83 S HN 0.499 nan 8.310 nan 0.000 0.552 84 L N 0.545 121.832 121.223 0.108 0.000 2.265 84 L HA 0.090 4.451 4.340 0.035 0.000 0.215 84 L C 2.206 179.160 176.870 0.139 0.000 1.117 84 L CA 1.545 56.456 54.840 0.118 0.000 0.782 84 L CB -1.310 40.797 42.059 0.080 0.000 0.914 84 L HN 0.909 nan 8.230 nan 0.000 0.441 85 M N -1.680 118.006 119.600 0.143 0.000 2.213 85 M HA -0.236 4.265 4.480 0.035 0.000 0.263 85 M C 1.993 178.435 176.300 0.236 0.000 1.062 85 M CA 1.547 56.945 55.300 0.164 0.000 1.105 85 M CB -0.731 31.950 32.600 0.135 0.000 1.385 85 M HN 0.312 nan 8.290 nan 0.000 0.417 86 F N 0.121 120.117 119.950 0.077 0.000 2.095 86 F HA -0.246 4.302 4.527 0.035 0.000 0.298 86 F C 2.224 178.087 175.800 0.105 0.000 1.104 86 F CA 2.055 60.105 58.000 0.084 0.000 1.232 86 F CB -0.545 38.482 39.000 0.044 0.000 0.987 86 F HN 0.254 nan 8.300 nan 0.000 0.475 87 M N 0.261 119.923 119.600 0.104 0.000 2.086 87 M HA -0.225 4.276 4.480 0.035 0.000 0.261 87 M C 2.196 178.477 176.300 -0.031 0.000 1.067 87 M CA 1.915 57.199 55.300 -0.026 0.000 1.116 87 M CB -1.003 31.626 32.600 0.048 0.000 1.348 87 M HN 0.315 nan 8.290 nan 0.000 0.407 88 Q N -0.210 119.614 119.800 0.039 0.000 2.170 88 Q HA -0.196 4.165 4.340 0.035 0.000 0.203 88 Q C 1.829 177.832 176.000 0.006 0.000 0.976 88 Q CA 1.916 57.728 55.803 0.015 0.000 0.858 88 Q CB -0.833 27.936 28.738 0.052 0.000 0.907 88 Q HN 0.708 nan 8.270 nan 0.000 0.433 89 W N 0.082 121.336 121.300 -0.077 0.000 2.388 89 W HA -0.060 4.621 4.660 0.035 0.000 0.294 89 W C 1.567 178.013 176.519 -0.122 0.000 1.212 89 W CA 1.554 58.854 57.345 -0.075 0.000 1.271 89 W CB -0.506 28.931 29.460 -0.038 0.000 1.126 89 W HN 0.292 nan 8.180 nan 0.000 0.535 90 G N 0.676 109.450 108.800 -0.043 0.000 2.491 90 G HA2 -0.409 3.572 3.960 0.035 0.000 0.218 90 G HA3 -0.409 3.572 3.960 0.035 0.000 0.218 90 G C 1.433 176.198 174.900 -0.225 0.000 1.180 90 G CA 1.381 46.393 45.100 -0.147 0.000 0.774 90 G HN 0.431 nan 8.290 nan 0.000 0.562 91 Q N -0.535 119.114 119.800 -0.252 0.000 2.084 91 Q HA -0.089 4.272 4.340 0.035 0.000 0.202 91 Q C 2.509 178.173 176.000 -0.560 0.000 0.978 91 Q CA 1.349 56.922 55.803 -0.384 0.000 0.844 91 Q CB -0.243 28.291 28.738 -0.340 0.000 0.898 91 Q HN 0.392 nan 8.270 nan 0.000 0.426 92 L N 0.634 121.572 121.223 -0.474 0.000 2.042 92 L HA -0.180 4.181 4.340 0.035 0.000 0.210 92 L C 2.208 178.795 176.870 -0.472 0.000 1.076 92 L CA 1.520 56.065 54.840 -0.492 0.000 0.749 92 L CB -0.682 41.014 42.059 -0.606 0.000 0.893 92 L HN 0.413 nan 8.230 nan 0.000 0.432 93 L N -0.523 120.366 121.223 -0.556 0.000 2.056 93 L HA -0.203 4.158 4.340 0.035 0.000 0.207 93 L C 2.253 179.038 176.870 -0.141 0.000 1.078 93 L CA 2.116 56.745 54.840 -0.350 0.000 0.749 93 L CB -1.130 40.771 42.059 -0.262 0.000 0.901 93 L HN 0.494 nan 8.230 nan 0.000 0.433 94 D N -1.040 119.278 120.400 -0.136 0.000 2.123 94 D HA -0.281 4.380 4.640 0.035 0.000 0.196 94 D C 1.716 178.099 176.300 0.139 0.000 0.992 94 D CA 1.651 55.645 54.000 -0.011 0.000 0.833 94 D CB -0.128 40.650 40.800 -0.037 0.000 0.954 94 D HN 0.677 nan 8.370 nan 0.000 0.455 95 H N -0.813 118.216 119.070 -0.068 0.000 2.559 95 H HA -0.051 4.525 4.556 0.035 0.000 0.273 95 H C 1.267 176.561 175.328 -0.057 0.000 1.000 95 H CA 0.265 56.281 56.048 -0.054 0.000 1.195 95 H CB 0.482 30.186 29.762 -0.095 0.000 1.368 95 H HN 0.127 nan 8.280 nan 0.000 0.592 96 D N 0.322 120.747 120.400 0.042 0.000 2.271 96 D HA -0.035 4.627 4.640 0.035 0.000 0.206 96 D C 1.968 178.293 176.300 0.042 0.000 0.967 96 D CA 0.382 54.388 54.000 0.011 0.000 0.867 96 D CB 0.450 41.232 40.800 -0.030 0.000 0.960 96 D HN 0.339 nan 8.370 nan 0.000 0.509 97 L N 0.031 121.292 121.223 0.063 0.000 2.200 97 L HA 0.161 4.522 4.340 0.035 0.000 0.200 97 L C 0.359 177.300 176.870 0.118 0.000 1.072 97 L CA 0.604 55.492 54.840 0.080 0.000 0.787 97 L CB 0.017 42.119 42.059 0.072 0.000 0.957 97 L HN 0.012 nan 8.230 nan 0.000 0.459 98 D N -1.495 119.000 120.400 0.157 0.000 2.859 98 D HA 0.296 4.957 4.640 0.035 0.000 0.223 98 D C -1.562 174.899 176.300 0.269 0.000 1.218 98 D CA -0.372 53.762 54.000 0.223 0.000 0.850 98 D CB 2.935 43.905 40.800 0.283 0.000 1.656 98 D HN -0.189 nan 8.370 nan 0.000 0.484 99 F N 1.047 121.044 119.950 0.079 0.000 2.671 99 F HA 0.319 4.868 4.527 0.037 0.000 0.332 99 F C -1.061 174.787 175.800 0.080 0.000 1.189 99 F CA -0.392 57.624 58.000 0.027 0.000 0.988 99 F CB 2.134 41.101 39.000 -0.054 0.000 1.258 99 F HN 0.198 nan 8.300 nan 0.000 0.471 100 T N 7.934 122.171 114.554 -0.528 0.000 2.811 100 T HA 0.324 4.696 4.350 0.035 0.000 0.309 100 T C -2.380 171.891 174.700 -0.715 0.000 1.005 100 T CA -1.011 60.878 62.100 -0.352 0.000 0.955 100 T CB 0.386 69.211 68.868 -0.072 0.000 0.970 100 T HN 0.342 nan 8.240 nan 0.000 0.496 101 P HA 0.300 nan 4.420 nan 0.000 0.271 101 P C -0.458 176.716 177.300 -0.211 0.000 1.218 101 P CA -0.308 62.534 63.100 -0.430 0.000 0.780 101 P CB 1.251 32.850 31.700 -0.169 0.000 0.901 102 E N 1.344 121.469 120.200 -0.124 0.000 2.317 102 E HA 0.413 4.784 4.350 0.035 0.000 0.270 102 E C -2.078 174.517 176.600 -0.008 0.000 0.885 102 E CA -1.838 54.531 56.400 -0.052 0.000 0.760 102 E CB 1.095 30.775 29.700 -0.034 0.000 1.227 102 E HN 0.479 nan 8.360 nan 0.000 0.434 103 P HA 0.177 nan 4.420 nan 0.000 0.271 103 P C -0.702 176.610 177.300 0.019 0.000 1.216 103 P CA -0.281 62.825 63.100 0.009 0.000 0.776 103 P CB 0.817 32.521 31.700 0.006 0.000 0.881 104 A N 0.000 122.834 122.820 0.023 0.000 2.254 104 A HA 0.000 4.341 4.320 0.035 0.000 0.244 104 A CA 0.000 52.053 52.037 0.026 0.000 0.836 104 A CB 0.000 19.015 19.000 0.025 0.000 0.831 104 A HN 0.000 nan 8.150 nan 0.000 0.486