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 2eim_1_E DATA FIRST_RESID 5 DATA SEQUENCE HETDEEFDAR WVTYFNKPDI DAWELRKGMN TLVGYDLVPE PKIIDAALRA DATA SEQUENCE CRRLNDFASA VRILEVVKDK AGPHKEIYPY VIQELRPTLN ELGISTPEEL DATA SEQUENCE GLDKV 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 H HA 0.000 nan 4.556 nan 0.000 0.296 5 H C 0.000 175.348 175.328 0.033 0.000 0.993 5 H CA 0.000 56.065 56.048 0.029 0.000 1.023 5 H CB 0.000 29.773 29.762 0.018 0.000 1.292 6 E N 0.128 120.444 120.200 0.195 0.000 2.417 6 E HA 0.380 4.730 4.350 -0.000 0.000 0.280 6 E C -0.709 175.932 176.600 0.068 0.000 1.112 6 E CA -0.517 55.949 56.400 0.111 0.000 0.863 6 E CB 1.991 31.764 29.700 0.121 0.000 1.346 6 E HN 0.411 nan 8.360 nan 0.000 0.443 7 T N -1.173 113.417 114.554 0.060 0.000 2.828 7 T HA 0.125 4.475 4.350 -0.000 0.000 0.290 7 T C 0.387 175.117 174.700 0.051 0.000 1.019 7 T CA 0.151 62.275 62.100 0.040 0.000 1.031 7 T CB 0.609 69.501 68.868 0.039 0.000 1.001 7 T HN 0.423 nan 8.240 nan 0.000 0.531 8 D N 0.806 121.219 120.400 0.022 0.000 2.149 8 D HA -0.060 4.580 4.640 -0.000 0.000 0.198 8 D C 1.975 178.348 176.300 0.123 0.000 0.990 8 D CA 1.360 55.380 54.000 0.033 0.000 0.839 8 D CB -0.163 40.636 40.800 -0.002 0.000 0.948 8 D HN 0.724 nan 8.370 nan 0.000 0.460 9 E N 0.607 120.863 120.200 0.093 0.000 2.152 9 E HA -0.081 4.269 4.350 -0.000 0.000 0.192 9 E C 1.950 178.616 176.600 0.111 0.000 0.983 9 E CA 0.604 57.063 56.400 0.098 0.000 0.818 9 E CB -0.053 29.686 29.700 0.064 0.000 0.758 9 E HN 0.397 nan 8.360 nan 0.000 0.467 10 E N -0.411 119.855 120.200 0.109 0.000 2.106 10 E HA -0.159 4.191 4.350 -0.000 0.000 0.192 10 E C 1.718 178.395 176.600 0.129 0.000 0.984 10 E CA 0.759 57.217 56.400 0.097 0.000 0.806 10 E CB -0.163 29.588 29.700 0.085 0.000 0.750 10 E HN 0.247 nan 8.360 nan 0.000 0.458 11 F N 2.331 122.292 119.950 0.018 0.000 2.084 11 F HA -0.205 4.322 4.527 0.000 0.000 0.296 11 F C 1.742 177.615 175.800 0.121 0.000 1.111 11 F CA 1.568 59.592 58.000 0.040 0.000 1.224 11 F CB -0.052 38.935 39.000 -0.022 0.000 0.991 11 F HN -0.123 nan 8.300 nan 0.000 0.471 12 D N 0.855 121.433 120.400 0.297 0.000 2.116 12 D HA -0.253 4.387 4.640 -0.000 0.000 0.193 12 D C 2.379 178.741 176.300 0.104 0.000 0.998 12 D CA 1.765 55.882 54.000 0.196 0.000 0.836 12 D CB -0.881 40.032 40.800 0.190 0.000 0.951 12 D HN 0.420 nan 8.370 nan 0.000 0.449 13 A N 1.044 123.909 122.820 0.074 0.000 1.865 13 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 13 A C 2.194 179.772 177.584 -0.011 0.000 1.191 13 A CA 1.740 53.802 52.037 0.042 0.000 0.623 13 A CB -0.579 18.441 19.000 0.033 0.000 0.826 13 A HN 0.097 nan 8.150 nan 0.000 0.444 14 R N -1.457 118.991 120.500 -0.086 0.000 2.119 14 R HA -0.242 4.098 4.340 -0.000 0.000 0.246 14 R C 2.004 178.107 176.300 -0.328 0.000 1.146 14 R CA 2.263 58.232 56.100 -0.218 0.000 0.962 14 R CB -0.430 29.689 30.300 -0.303 0.000 0.863 14 R HN 0.730 nan 8.270 nan 0.000 0.442 15 W N -0.335 120.834 121.300 -0.219 0.000 2.418 15 W HA -0.097 4.563 4.660 -0.000 0.000 0.292 15 W C 2.271 178.829 176.519 0.064 0.000 1.213 15 W CA 0.575 57.816 57.345 -0.174 0.000 1.283 15 W CB -0.310 28.986 29.460 -0.273 0.000 1.119 15 W HN -0.123 nan 8.180 nan 0.000 0.542 16 V N -0.183 119.880 119.914 0.249 0.000 2.307 16 V HA -0.312 3.808 4.120 -0.000 0.000 0.245 16 V C 2.134 178.330 176.094 0.171 0.000 1.045 16 V CA 2.384 64.834 62.300 0.250 0.000 1.024 16 V CB -1.372 30.549 31.823 0.163 0.000 0.651 16 V HN 0.135 nan 8.190 nan 0.000 0.449 17 T N -0.815 113.780 114.554 0.070 0.000 2.699 17 T HA -0.286 4.064 4.350 -0.000 0.000 0.268 17 T C 1.671 176.359 174.700 -0.020 0.000 1.036 17 T CA 2.344 64.452 62.100 0.014 0.000 1.147 17 T CB -0.424 68.427 68.868 -0.028 0.000 0.862 17 T HN 0.583 nan 8.240 nan 0.000 0.446 18 Y N 0.985 121.169 120.300 -0.194 0.000 2.030 18 Y HA -0.213 4.337 4.550 -0.000 0.000 0.274 18 Y C 1.876 177.651 175.900 -0.208 0.000 1.153 18 Y CA 1.449 59.349 58.100 -0.333 0.000 1.115 18 Y CB -0.720 37.319 38.460 -0.703 0.000 0.969 18 Y HN 0.263 nan 8.280 nan 0.000 0.488 19 F N 0.032 120.061 119.950 0.131 0.000 2.451 19 F HA -0.161 4.366 4.527 -0.000 0.000 0.299 19 F C 1.844 177.645 175.800 0.002 0.000 1.101 19 F CA 0.705 58.758 58.000 0.088 0.000 1.436 19 F CB -0.206 38.928 39.000 0.223 0.000 1.074 19 F HN 0.159 nan 8.300 nan 0.000 0.553 20 N N 0.480 119.266 118.700 0.144 0.000 2.415 20 N HA -0.080 4.660 4.740 -0.000 0.000 0.176 20 N C 0.558 176.074 175.510 0.010 0.000 1.042 20 N CA 0.277 53.373 53.050 0.077 0.000 0.902 20 N CB -0.129 38.400 38.487 0.070 0.000 0.986 20 N HN 0.115 nan 8.380 nan 0.000 0.447 21 K N 2.463 122.831 120.400 -0.054 0.000 2.440 21 K HA -0.057 4.263 4.320 -0.000 0.000 0.275 21 K C -1.743 174.832 176.600 -0.041 0.000 1.082 21 K CA -0.791 55.449 56.287 -0.077 0.000 1.135 21 K CB 0.902 33.306 32.500 -0.160 0.000 0.864 21 K HN -0.070 nan 8.250 nan 0.000 0.479 22 P HA -0.212 nan 4.420 nan 0.000 0.214 22 P C 0.082 177.380 177.300 -0.004 0.000 1.163 22 P CA 1.527 64.624 63.100 -0.005 0.000 0.889 22 P CB 0.063 31.760 31.700 -0.005 0.000 0.790 23 D N -0.615 119.776 120.400 -0.015 0.000 2.344 23 D HA -0.019 4.621 4.640 -0.000 0.000 0.242 23 D C 0.660 176.952 176.300 -0.012 0.000 1.159 23 D CA -0.268 53.726 54.000 -0.010 0.000 0.859 23 D CB -1.118 39.673 40.800 -0.015 0.000 0.925 23 D HN 0.225 nan 8.370 nan 0.000 0.510 24 I N 2.179 122.737 120.570 -0.019 0.000 2.683 24 I HA -0.082 4.088 4.170 -0.000 0.000 0.286 24 I C 0.007 176.145 176.117 0.034 0.000 1.175 24 I CA -0.259 61.027 61.300 -0.023 0.000 1.429 24 I CB 0.402 38.374 38.000 -0.046 0.000 1.371 24 I HN -0.043 nan 8.210 nan 0.000 0.569 25 D N 6.108 126.547 120.400 0.065 0.000 2.387 25 D HA 0.297 4.937 4.640 -0.000 0.000 0.255 25 D C 0.789 177.183 176.300 0.155 0.000 1.081 25 D CA -0.213 53.850 54.000 0.105 0.000 0.994 25 D CB 1.263 42.127 40.800 0.105 0.000 1.127 25 D HN 0.544 nan 8.370 nan 0.000 0.513 26 A N 0.092 123.004 122.820 0.152 0.000 1.940 26 A HA -0.164 4.156 4.320 -0.000 0.000 0.219 26 A C 1.939 179.645 177.584 0.203 0.000 1.176 26 A CA 1.594 53.724 52.037 0.155 0.000 0.631 26 A CB -1.413 17.663 19.000 0.127 0.000 0.814 26 A HN 0.789 nan 8.150 nan 0.000 0.446 27 W N 0.634 121.972 121.300 0.064 0.000 2.354 27 W HA -0.173 4.487 4.660 0.000 0.000 0.315 27 W C 2.046 178.631 176.519 0.108 0.000 1.206 27 W CA 1.966 59.355 57.345 0.073 0.000 1.290 27 W CB -0.160 29.332 29.460 0.053 0.000 1.152 27 W HN 0.454 nan 8.180 nan 0.000 0.489 28 E N 0.032 120.542 120.200 0.518 0.000 2.160 28 E HA -0.281 4.069 4.350 -0.000 0.000 0.195 28 E C 1.964 178.721 176.600 0.261 0.000 0.991 28 E CA 1.460 58.091 56.400 0.385 0.000 0.810 28 E CB -0.486 29.360 29.700 0.242 0.000 0.742 28 E HN 0.316 nan 8.360 nan 0.000 0.466 29 L N 1.130 122.492 121.223 0.231 0.000 1.988 29 L HA -0.168 4.172 4.340 -0.000 0.000 0.207 29 L C 2.115 179.134 176.870 0.248 0.000 1.071 29 L CA 1.732 56.764 54.840 0.321 0.000 0.744 29 L CB -0.165 42.024 42.059 0.218 0.000 0.893 29 L HN -0.109 nan 8.230 nan 0.000 0.433 30 R N -0.329 120.205 120.500 0.056 0.000 2.091 30 R HA -0.213 4.127 4.340 -0.000 0.000 0.238 30 R C 2.334 178.556 176.300 -0.130 0.000 1.136 30 R CA 1.602 57.674 56.100 -0.047 0.000 0.959 30 R CB -0.527 29.701 30.300 -0.120 0.000 0.856 30 R HN 0.243 nan 8.270 nan 0.000 0.437 31 K N 0.635 120.833 120.400 -0.337 0.000 2.020 31 K HA -0.129 4.191 4.320 -0.000 0.000 0.212 31 K C 2.064 178.622 176.600 -0.071 0.000 1.050 31 K CA 1.991 58.033 56.287 -0.407 0.000 0.929 31 K CB -0.894 31.128 32.500 -0.797 0.000 0.714 31 K HN 0.224 nan 8.250 nan 0.000 0.443 32 G N 0.253 109.127 108.800 0.124 0.000 2.446 32 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.217 32 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.217 32 G C 1.413 176.482 174.900 0.281 0.000 1.168 32 G CA 1.136 46.382 45.100 0.243 0.000 0.771 32 G HN 0.188 nan 8.290 nan 0.000 0.551 33 M N 1.056 120.842 119.600 0.311 0.000 2.077 33 M HA 0.003 4.483 4.480 -0.000 0.000 0.261 33 M C 2.351 178.647 176.300 -0.007 0.000 1.070 33 M CA 0.924 56.309 55.300 0.142 0.000 1.125 33 M CB -1.382 31.274 32.600 0.093 0.000 1.339 33 M HN 0.127 nan 8.290 nan 0.000 0.409 34 N N -0.100 118.585 118.700 -0.025 0.000 2.149 34 N HA -0.113 4.627 4.740 -0.000 0.000 0.188 34 N C 1.697 177.152 175.510 -0.090 0.000 1.019 34 N CA 1.745 54.754 53.050 -0.068 0.000 0.857 34 N CB -0.675 37.759 38.487 -0.088 0.000 0.997 34 N HN 0.367 nan 8.380 nan 0.000 0.426 35 T N 1.280 115.793 114.554 -0.069 0.000 2.812 35 T HA -0.027 4.323 4.350 -0.000 0.000 0.264 35 T C 1.930 176.524 174.700 -0.177 0.000 1.042 35 T CA 0.316 62.369 62.100 -0.079 0.000 1.140 35 T CB -0.287 68.633 68.868 0.086 0.000 0.870 35 T HN 0.039 nan 8.240 nan 0.000 0.445 36 L N 2.269 123.357 121.223 -0.226 0.000 2.079 36 L HA -0.045 4.295 4.340 -0.000 0.000 0.210 36 L C 2.367 179.179 176.870 -0.097 0.000 1.081 36 L CA 1.443 56.106 54.840 -0.295 0.000 0.752 36 L CB -0.683 41.016 42.059 -0.601 0.000 0.896 36 L HN 0.294 nan 8.230 nan 0.000 0.433 37 V N -2.940 116.901 119.914 -0.122 0.000 3.541 37 V HA 0.171 4.291 4.120 -0.000 0.000 0.272 37 V C 1.829 177.854 176.094 -0.114 0.000 1.215 37 V CA 0.989 63.238 62.300 -0.084 0.000 1.176 37 V CB -1.298 30.480 31.823 -0.074 0.000 0.854 37 V HN 0.379 nan 8.190 nan 0.000 0.496 38 G N -1.264 107.399 108.800 -0.228 0.000 2.838 38 G HA2 0.161 4.121 3.960 -0.000 0.000 0.210 38 G HA3 0.161 4.121 3.960 -0.000 0.000 0.210 38 G C 0.232 174.943 174.900 -0.316 0.000 1.153 38 G CA -0.158 44.762 45.100 -0.301 0.000 0.778 38 G HN 0.576 nan 8.290 nan 0.000 0.539 39 Y N -0.086 120.190 120.300 -0.040 0.000 2.374 39 Y HA 0.378 4.928 4.550 -0.000 0.000 0.322 39 Y C 0.075 175.939 175.900 -0.060 0.000 1.275 39 Y CA -1.635 56.438 58.100 -0.044 0.000 1.307 39 Y CB 0.875 39.313 38.460 -0.037 0.000 1.282 39 Y HN -0.122 nan 8.280 nan 0.000 0.509 40 D N 2.549 123.014 120.400 0.109 0.000 2.551 40 D HA 0.372 5.012 4.640 -0.000 0.000 0.223 40 D C -1.544 174.751 176.300 -0.009 0.000 1.144 40 D CA 0.093 54.109 54.000 0.027 0.000 1.025 40 D CB -0.988 39.814 40.800 0.004 0.000 1.085 40 D HN 0.480 nan 8.370 nan 0.000 0.506 41 L N -0.313 120.915 121.223 0.009 0.000 2.992 41 L HA 0.430 4.770 4.340 -0.000 0.000 0.252 41 L C -1.674 175.205 176.870 0.014 0.000 0.983 41 L CA -1.151 53.681 54.840 -0.015 0.000 1.005 41 L CB 0.921 42.939 42.059 -0.070 0.000 1.506 41 L HN -0.224 nan 8.230 nan 0.000 0.414 42 V N 1.275 121.198 119.914 0.015 0.000 2.427 42 V HA 0.625 4.745 4.120 -0.000 0.000 0.286 42 V C -1.989 174.131 176.094 0.044 0.000 1.034 42 V CA -1.343 60.978 62.300 0.036 0.000 0.893 42 V CB 1.183 33.040 31.823 0.056 0.000 0.982 42 V HN 0.814 nan 8.190 nan 0.000 0.452 43 P HA 0.121 nan 4.420 nan 0.000 0.268 43 P C -0.120 177.225 177.300 0.075 0.000 1.205 43 P CA -0.261 62.870 63.100 0.052 0.000 0.771 43 P CB 0.422 32.124 31.700 0.004 0.000 0.858 44 E N 4.090 124.350 120.200 0.100 0.000 2.442 44 E HA -0.040 4.310 4.350 -0.000 0.000 0.262 44 E C -1.473 175.178 176.600 0.084 0.000 1.004 44 E CA -1.157 55.309 56.400 0.110 0.000 0.928 44 E CB -0.158 29.616 29.700 0.123 0.000 0.937 44 E HN 0.317 nan 8.360 nan 0.000 0.446 45 P HA -0.223 nan 4.420 nan 0.000 0.217 45 P C 1.097 178.407 177.300 0.018 0.000 1.148 45 P CA 1.942 65.051 63.100 0.014 0.000 0.828 45 P CB 0.160 31.835 31.700 -0.042 0.000 0.783 46 K N -0.624 119.805 120.400 0.048 0.000 2.211 46 K HA -0.114 4.206 4.320 -0.000 0.000 0.204 46 K C 1.836 178.484 176.600 0.080 0.000 1.047 46 K CA 1.452 57.773 56.287 0.057 0.000 0.935 46 K CB -0.921 31.622 32.500 0.071 0.000 0.728 46 K HN 0.188 nan 8.250 nan 0.000 0.452 47 I N 1.145 121.774 120.570 0.098 0.000 2.277 47 I HA -0.179 3.991 4.170 -0.000 0.000 0.243 47 I C 2.249 178.386 176.117 0.032 0.000 1.094 47 I CA 0.554 61.943 61.300 0.148 0.000 1.393 47 I CB -0.305 37.795 38.000 0.167 0.000 1.078 47 I HN 0.039 nan 8.210 nan 0.000 0.417 48 I N 1.250 121.806 120.570 -0.023 0.000 2.264 48 I HA -0.317 3.853 4.170 -0.000 0.000 0.248 48 I C 2.258 178.308 176.117 -0.111 0.000 1.111 48 I CA 1.841 63.079 61.300 -0.103 0.000 1.382 48 I CB -1.408 36.553 38.000 -0.064 0.000 1.060 48 I HN 0.343 nan 8.210 nan 0.000 0.418 49 D N 1.089 121.458 120.400 -0.051 0.000 2.108 49 D HA -0.189 4.451 4.640 -0.000 0.000 0.190 49 D C 2.239 178.517 176.300 -0.037 0.000 0.995 49 D CA 2.078 56.054 54.000 -0.039 0.000 0.834 49 D CB 0.031 40.824 40.800 -0.011 0.000 0.967 49 D HN 0.253 nan 8.370 nan 0.000 0.446 50 A N 0.458 123.285 122.820 0.012 0.000 1.903 50 A HA -0.157 4.163 4.320 -0.000 0.000 0.219 50 A C 2.413 179.987 177.584 -0.016 0.000 1.191 50 A CA 3.036 55.117 52.037 0.072 0.000 0.638 50 A CB -1.361 17.772 19.000 0.221 0.000 0.823 50 A HN 0.409 nan 8.150 nan 0.000 0.451 51 A N -0.715 121.914 122.820 -0.317 0.000 1.898 51 A HA 0.027 4.347 4.320 -0.000 0.000 0.216 51 A C 2.184 179.591 177.584 -0.295 0.000 1.181 51 A CA 1.404 53.022 52.037 -0.699 0.000 0.620 51 A CB -0.549 17.668 19.000 -1.305 0.000 0.819 51 A HN 0.480 nan 8.150 nan 0.000 0.442 52 L N -1.080 120.022 121.223 -0.201 0.000 2.083 52 L HA -0.185 4.155 4.340 -0.000 0.000 0.209 52 L C 2.863 179.699 176.870 -0.057 0.000 1.083 52 L CA 1.327 56.097 54.840 -0.117 0.000 0.752 52 L CB -0.417 41.586 42.059 -0.093 0.000 0.899 52 L HN 0.373 nan 8.230 nan 0.000 0.433 53 R N -0.324 120.154 120.500 -0.036 0.000 2.096 53 R HA -0.127 4.213 4.340 -0.000 0.000 0.235 53 R C 2.407 178.719 176.300 0.020 0.000 1.127 53 R CA 1.219 57.320 56.100 0.003 0.000 0.968 53 R CB -0.398 29.912 30.300 0.016 0.000 0.861 53 R HN 0.347 nan 8.270 nan 0.000 0.440 54 A N 0.468 123.304 122.820 0.027 0.000 1.933 54 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 54 A C 2.329 179.941 177.584 0.047 0.000 1.175 54 A CA 1.329 53.406 52.037 0.066 0.000 0.628 54 A CB -0.755 18.332 19.000 0.146 0.000 0.814 54 A HN 0.439 nan 8.150 nan 0.000 0.444 55 C N -1.307 118.001 119.300 0.013 0.000 2.425 55 C HA -0.047 4.413 4.460 -0.000 0.000 0.277 55 C C 2.795 177.807 174.990 0.036 0.000 1.280 55 C CA 1.384 60.410 59.018 0.014 0.000 1.744 55 C CB -1.162 26.562 27.740 -0.027 0.000 1.989 55 C HN 0.714 nan 8.230 nan 0.000 0.491 56 R N 1.445 121.966 120.500 0.034 0.000 2.062 56 R HA -0.030 4.310 4.340 -0.000 0.000 0.231 56 R C 2.317 178.644 176.300 0.045 0.000 1.136 56 R CA 1.592 57.720 56.100 0.046 0.000 0.948 56 R CB -0.602 29.721 30.300 0.037 0.000 0.845 56 R HN 0.465 nan 8.270 nan 0.000 0.430 57 R N -0.111 120.413 120.500 0.040 0.000 2.152 57 R HA -0.052 4.288 4.340 -0.000 0.000 0.232 57 R C 1.357 177.682 176.300 0.043 0.000 1.117 57 R CA 1.220 57.343 56.100 0.038 0.000 0.981 57 R CB -0.247 30.075 30.300 0.037 0.000 0.870 57 R HN 0.254 nan 8.270 nan 0.000 0.451 58 L N 1.088 122.341 121.223 0.050 0.000 2.741 58 L HA 0.141 4.481 4.340 -0.000 0.000 0.237 58 L C -0.268 176.636 176.870 0.057 0.000 1.178 58 L CA -0.278 54.594 54.840 0.054 0.000 0.973 58 L CB -0.079 42.018 42.059 0.064 0.000 1.255 58 L HN 0.125 nan 8.230 nan 0.000 0.498 59 N N 1.444 120.178 118.700 0.057 0.000 2.707 59 N HA -0.240 4.500 4.740 -0.000 0.000 0.253 59 N C -0.200 175.361 175.510 0.085 0.000 0.998 59 N CA 0.946 54.036 53.050 0.067 0.000 0.751 59 N CB -0.899 37.620 38.487 0.052 0.000 0.920 59 N HN 0.362 nan 8.380 nan 0.000 0.539 60 D N -0.346 120.107 120.400 0.089 0.000 2.432 60 D HA 0.177 4.817 4.640 -0.000 0.000 0.265 60 D C 0.677 177.038 176.300 0.102 0.000 1.160 60 D CA -0.661 53.394 54.000 0.092 0.000 0.911 60 D CB -0.159 40.676 40.800 0.057 0.000 1.052 60 D HN 0.075 nan 8.370 nan 0.000 0.508 61 F N 3.359 123.313 119.950 0.007 0.000 2.075 61 F HA -0.090 4.437 4.527 -0.000 0.000 0.297 61 F C 2.022 177.823 175.800 0.002 0.000 1.113 61 F CA 1.895 59.897 58.000 0.003 0.000 1.218 61 F CB -0.068 38.934 39.000 0.004 0.000 0.984 61 F HN 0.359 nan 8.300 nan 0.000 0.472 62 A N -0.450 122.366 122.820 -0.007 0.000 1.940 62 A HA -0.207 4.113 4.320 -0.000 0.000 0.219 62 A C 2.350 179.841 177.584 -0.155 0.000 1.176 62 A CA 2.172 54.147 52.037 -0.104 0.000 0.631 62 A CB -1.349 17.682 19.000 0.052 0.000 0.814 62 A HN 0.465 nan 8.150 nan 0.000 0.446 63 S N -0.407 115.237 115.700 -0.094 0.000 2.399 63 S HA -0.002 4.468 4.470 -0.000 0.000 0.231 63 S C 2.240 176.758 174.600 -0.137 0.000 1.022 63 S CA 1.045 59.194 58.200 -0.084 0.000 0.983 63 S CB -0.398 62.782 63.200 -0.035 0.000 0.803 63 S HN 0.804 nan 8.310 nan 0.000 0.480 64 A N 1.162 123.862 122.820 -0.201 0.000 1.877 64 A HA -0.047 4.273 4.320 -0.000 0.000 0.216 64 A C 2.327 179.760 177.584 -0.252 0.000 1.186 64 A CA 1.529 53.431 52.037 -0.225 0.000 0.620 64 A CB -0.956 17.888 19.000 -0.261 0.000 0.822 64 A HN 0.338 nan 8.150 nan 0.000 0.443 65 V N -0.041 119.648 119.914 -0.374 0.000 2.343 65 V HA -0.254 3.866 4.120 -0.000 0.000 0.247 65 V C 2.675 178.678 176.094 -0.152 0.000 1.051 65 V CA 2.421 64.553 62.300 -0.280 0.000 1.036 65 V CB -0.813 30.807 31.823 -0.339 0.000 0.654 65 V HN 0.623 nan 8.190 nan 0.000 0.451 66 R N 0.143 120.560 120.500 -0.140 0.000 2.120 66 R HA -0.061 4.279 4.340 -0.000 0.000 0.234 66 R C 2.002 178.251 176.300 -0.085 0.000 1.123 66 R CA 1.550 57.593 56.100 -0.094 0.000 0.975 66 R CB -0.530 29.723 30.300 -0.078 0.000 0.866 66 R HN 0.524 nan 8.270 nan 0.000 0.446 67 I N 0.062 120.575 120.570 -0.095 0.000 2.493 67 I HA -0.258 3.912 4.170 -0.000 0.000 0.254 67 I C 1.699 177.783 176.117 -0.056 0.000 1.160 67 I CA 0.914 62.161 61.300 -0.088 0.000 1.445 67 I CB -0.135 37.792 38.000 -0.121 0.000 1.086 67 I HN 0.214 nan 8.210 nan 0.000 0.433 68 L N 0.062 121.262 121.223 -0.038 0.000 2.044 68 L HA -0.161 4.179 4.340 -0.000 0.000 0.205 68 L C 2.443 179.325 176.870 0.021 0.000 1.075 68 L CA 1.386 56.258 54.840 0.052 0.000 0.747 68 L CB -0.641 41.460 42.059 0.071 0.000 0.903 68 L HN 0.219 nan 8.230 nan 0.000 0.435 69 E N -0.206 119.958 120.200 -0.059 0.000 2.085 69 E HA -0.242 4.108 4.350 -0.000 0.000 0.194 69 E C 2.280 178.797 176.600 -0.138 0.000 0.994 69 E CA 1.352 57.672 56.400 -0.132 0.000 0.801 69 E CB -0.097 29.542 29.700 -0.101 0.000 0.743 69 E HN 0.189 nan 8.360 nan 0.000 0.453 70 V N 0.381 120.241 119.914 -0.089 0.000 2.427 70 V HA -0.215 3.905 4.120 -0.000 0.000 0.248 70 V C 2.231 178.286 176.094 -0.065 0.000 1.051 70 V CA 1.206 63.460 62.300 -0.077 0.000 1.048 70 V CB 0.004 31.789 31.823 -0.063 0.000 0.666 70 V HN 0.133 nan 8.190 nan 0.000 0.456 71 V N 0.077 119.970 119.914 -0.035 0.000 2.287 71 V HA -0.348 3.772 4.120 -0.000 0.000 0.248 71 V C 2.408 178.501 176.094 -0.001 0.000 1.053 71 V CA 2.661 64.974 62.300 0.022 0.000 1.027 71 V CB -0.691 31.197 31.823 0.108 0.000 0.646 71 V HN 0.633 nan 8.190 nan 0.000 0.447 72 K N 0.049 120.352 120.400 -0.161 0.000 2.032 72 K HA -0.295 4.025 4.320 -0.000 0.000 0.209 72 K C 1.909 178.397 176.600 -0.188 0.000 1.048 72 K CA 2.442 58.496 56.287 -0.389 0.000 0.927 72 K CB -0.395 31.536 32.500 -0.948 0.000 0.712 72 K HN 0.548 nan 8.250 nan 0.000 0.441 73 D N 0.212 120.516 120.400 -0.160 0.000 2.092 73 D HA -0.151 4.489 4.640 -0.000 0.000 0.193 73 D C 1.527 177.796 176.300 -0.052 0.000 0.994 73 D CA 1.349 55.289 54.000 -0.100 0.000 0.828 73 D CB 0.142 40.887 40.800 -0.091 0.000 0.963 73 D HN 0.052 nan 8.370 nan 0.000 0.450 74 K N 0.043 120.422 120.400 -0.034 0.000 2.520 74 K HA -0.076 4.244 4.320 -0.000 0.000 0.197 74 K C 1.618 178.235 176.600 0.028 0.000 1.044 74 K CA 0.740 57.025 56.287 -0.004 0.000 0.938 74 K CB -0.201 32.298 32.500 -0.001 0.000 0.767 74 K HN 0.240 nan 8.250 nan 0.000 0.481 75 A N 0.443 123.284 122.820 0.036 0.000 2.030 75 A HA 0.225 4.545 4.320 -0.000 0.000 0.215 75 A C 1.459 179.099 177.584 0.093 0.000 1.164 75 A CA 1.231 53.322 52.037 0.091 0.000 0.697 75 A CB -0.290 18.770 19.000 0.098 0.000 0.827 75 A HN 0.360 nan 8.150 nan 0.000 0.457 76 G N 0.362 109.171 108.800 0.015 0.000 2.591 76 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.298 76 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.298 76 G C -0.655 174.197 174.900 -0.080 0.000 1.195 76 G CA 0.521 45.602 45.100 -0.032 0.000 0.989 76 G HN 0.507 nan 8.290 nan 0.000 0.551 77 P HA 0.114 nan 4.420 nan 0.000 0.245 77 P C 0.093 177.207 177.300 -0.309 0.000 1.212 77 P CA 0.688 63.634 63.100 -0.256 0.000 0.774 77 P CB -0.010 31.512 31.700 -0.295 0.000 0.999 78 H N 1.339 120.412 119.070 0.004 0.000 3.045 78 H HA 0.195 4.751 4.556 -0.000 0.000 0.254 78 H C 1.015 176.362 175.328 0.032 0.000 1.747 78 H CA -0.001 56.055 56.048 0.012 0.000 1.444 78 H CB 0.138 29.905 29.762 0.008 0.000 1.778 78 H HN 0.193 nan 8.280 nan 0.000 0.544 79 K N 1.166 121.618 120.400 0.085 0.000 2.585 79 K HA -0.103 4.217 4.320 -0.000 0.000 0.194 79 K C 1.584 178.255 176.600 0.118 0.000 1.037 79 K CA 0.621 56.961 56.287 0.089 0.000 0.964 79 K CB 0.378 32.910 32.500 0.052 0.000 0.787 79 K HN 0.550 nan 8.250 nan 0.000 0.488 80 E N 0.728 121.001 120.200 0.122 0.000 2.452 80 E HA -0.034 4.316 4.350 -0.000 0.000 0.197 80 E C 1.571 178.246 176.600 0.126 0.000 1.022 80 E CA 0.352 56.815 56.400 0.104 0.000 0.890 80 E CB -0.060 29.680 29.700 0.068 0.000 0.918 80 E HN 0.302 nan 8.360 nan 0.000 0.496 81 I N 0.306 120.969 120.570 0.154 0.000 2.193 81 I HA -0.200 3.970 4.170 -0.000 0.000 0.240 81 I C 2.637 178.898 176.117 0.240 0.000 1.084 81 I CA 1.246 62.650 61.300 0.173 0.000 1.365 81 I CB -0.608 37.481 38.000 0.149 0.000 1.064 81 I HN 0.004 nan 8.210 nan 0.000 0.410 82 Y N 2.864 123.216 120.300 0.086 0.000 2.070 82 Y HA -0.211 4.339 4.550 -0.000 0.000 0.280 82 Y C -0.449 175.485 175.900 0.058 0.000 1.148 82 Y CA 1.991 60.127 58.100 0.059 0.000 1.125 82 Y CB -1.421 37.059 38.460 0.032 0.000 0.975 82 Y HN 0.071 nan 8.280 nan 0.000 0.492 83 P HA -0.226 nan 4.420 nan 0.000 0.218 83 P C 0.907 178.160 177.300 -0.079 0.000 1.146 83 P CA 1.895 64.916 63.100 -0.132 0.000 0.813 83 P CB -0.360 31.340 31.700 -0.000 0.000 0.778 84 Y N -0.383 119.866 120.300 -0.084 0.000 2.286 84 Y HA -0.104 4.446 4.550 0.000 0.000 0.293 84 Y C 1.934 177.787 175.900 -0.078 0.000 1.124 84 Y CA 1.009 59.072 58.100 -0.062 0.000 1.178 84 Y CB -0.856 37.588 38.460 -0.027 0.000 1.010 84 Y HN -0.302 nan 8.280 nan 0.000 0.536 85 V N 0.800 120.614 119.914 -0.167 0.000 2.295 85 V HA -0.316 3.804 4.120 -0.000 0.000 0.246 85 V C 2.401 178.306 176.094 -0.316 0.000 1.049 85 V CA 1.814 63.970 62.300 -0.240 0.000 1.024 85 V CB -0.694 31.119 31.823 -0.016 0.000 0.648 85 V HN 0.437 nan 8.190 nan 0.000 0.447 86 I N 0.129 120.483 120.570 -0.360 0.000 2.208 86 I HA -0.296 3.874 4.170 -0.000 0.000 0.245 86 I C 2.576 178.533 176.117 -0.266 0.000 1.097 86 I CA 1.913 63.002 61.300 -0.351 0.000 1.363 86 I CB -1.276 36.431 38.000 -0.489 0.000 1.051 86 I HN 0.532 nan 8.210 nan 0.000 0.413 87 Q N 0.957 120.593 119.800 -0.274 0.000 2.020 87 Q HA -0.224 4.116 4.340 -0.000 0.000 0.202 87 Q C 1.699 177.546 176.000 -0.255 0.000 0.982 87 Q CA 1.627 57.295 55.803 -0.225 0.000 0.838 87 Q CB -0.004 28.620 28.738 -0.191 0.000 0.899 87 Q HN 0.410 nan 8.270 nan 0.000 0.423 88 E N 0.237 120.196 120.200 -0.402 0.000 2.472 88 E HA -0.098 4.252 4.350 -0.000 0.000 0.200 88 E C 1.679 178.155 176.600 -0.207 0.000 1.046 88 E CA 0.616 56.812 56.400 -0.341 0.000 0.871 88 E CB 0.110 29.509 29.700 -0.503 0.000 0.806 88 E HN 0.485 nan 8.360 nan 0.000 0.533 89 L N -0.664 120.446 121.223 -0.190 0.000 2.638 89 L HA 0.164 4.504 4.340 -0.000 0.000 0.232 89 L C 2.107 178.918 176.870 -0.099 0.000 1.099 89 L CA -0.232 54.531 54.840 -0.128 0.000 0.883 89 L CB 0.137 42.122 42.059 -0.124 0.000 1.136 89 L HN -0.081 nan 8.230 nan 0.000 0.492 90 R N 1.165 121.600 120.500 -0.108 0.000 2.140 90 R HA -0.201 4.139 4.340 -0.000 0.000 0.250 90 R C -0.712 175.557 176.300 -0.052 0.000 1.150 90 R CA 2.157 58.211 56.100 -0.077 0.000 0.966 90 R CB -1.497 28.757 30.300 -0.076 0.000 0.869 90 R HN 0.221 nan 8.270 nan 0.000 0.445 91 P HA -0.047 nan 4.420 nan 0.000 0.215 91 P C 0.945 178.229 177.300 -0.026 0.000 1.157 91 P CA 1.733 64.814 63.100 -0.033 0.000 0.863 91 P CB -0.017 31.664 31.700 -0.032 0.000 0.787 92 T N -0.297 114.238 114.554 -0.031 0.000 2.788 92 T HA -0.082 4.268 4.350 -0.000 0.000 0.268 92 T C 1.741 176.431 174.700 -0.017 0.000 1.044 92 T CA 0.985 63.071 62.100 -0.023 0.000 1.139 92 T CB -0.862 67.988 68.868 -0.030 0.000 0.867 92 T HN 0.037 nan 8.240 nan 0.000 0.454 93 L N 0.881 122.088 121.223 -0.026 0.000 2.017 93 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 93 L C 2.384 179.256 176.870 0.005 0.000 1.073 93 L CA 1.520 56.352 54.840 -0.013 0.000 0.745 93 L CB -0.706 41.338 42.059 -0.025 0.000 0.894 93 L HN 0.353 nan 8.230 nan 0.000 0.432 94 N N -0.438 118.260 118.700 -0.004 0.000 2.142 94 N HA -0.224 4.516 4.740 -0.000 0.000 0.186 94 N C 1.803 177.318 175.510 0.007 0.000 1.023 94 N CA 0.972 54.024 53.050 0.002 0.000 0.852 94 N CB -0.021 38.462 38.487 -0.006 0.000 0.998 94 N HN 0.337 nan 8.380 nan 0.000 0.424 95 E N 1.307 121.509 120.200 0.003 0.000 2.038 95 E HA -0.187 4.163 4.350 -0.000 0.000 0.195 95 E C 1.550 178.160 176.600 0.016 0.000 1.000 95 E CA 1.079 57.483 56.400 0.007 0.000 0.803 95 E CB -0.020 29.682 29.700 0.003 0.000 0.750 95 E HN 0.350 nan 8.360 nan 0.000 0.448 96 L N -0.666 120.571 121.223 0.023 0.000 2.492 96 L HA 0.191 4.531 4.340 -0.000 0.000 0.223 96 L C 1.430 178.339 176.870 0.066 0.000 1.132 96 L CA 0.365 55.230 54.840 0.041 0.000 0.850 96 L CB 0.096 42.180 42.059 0.041 0.000 0.966 96 L HN 0.465 nan 8.230 nan 0.000 0.454 97 G N 1.342 110.178 108.800 0.059 0.000 2.176 97 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.252 97 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.252 97 G C 0.118 175.116 174.900 0.162 0.000 1.024 97 G CA -0.212 44.935 45.100 0.078 0.000 0.755 97 G HN 0.312 nan 8.290 nan 0.000 0.507 98 I N 1.939 122.597 120.570 0.146 0.000 2.337 98 I HA 0.233 4.403 4.170 -0.000 0.000 0.291 98 I C 0.850 177.043 176.117 0.126 0.000 1.046 98 I CA -0.231 61.173 61.300 0.174 0.000 1.324 98 I CB 1.066 39.083 38.000 0.029 0.000 1.409 98 I HN 0.110 nan 8.210 nan 0.000 0.494 99 S N 4.099 119.926 115.700 0.211 0.000 2.580 99 S HA 0.226 4.696 4.470 -0.000 0.000 0.274 99 S C 0.470 175.106 174.600 0.059 0.000 1.329 99 S CA -0.805 57.476 58.200 0.135 0.000 1.036 99 S CB 1.000 64.317 63.200 0.196 0.000 0.919 99 S HN 0.751 nan 8.310 nan 0.000 0.515 100 T N 0.251 114.831 114.554 0.044 0.000 2.904 100 T HA 0.281 4.631 4.350 -0.000 0.000 0.290 100 T C -2.204 172.530 174.700 0.057 0.000 1.018 100 T CA -1.772 60.354 62.100 0.043 0.000 1.075 100 T CB 0.548 69.445 68.868 0.048 0.000 0.986 100 T HN 0.157 nan 8.240 nan 0.000 0.523 101 P HA -0.089 nan 4.420 nan 0.000 0.217 101 P C 1.209 178.541 177.300 0.054 0.000 1.148 101 P CA 0.974 64.100 63.100 0.043 0.000 0.828 101 P CB 0.090 31.805 31.700 0.025 0.000 0.783 102 E N -0.305 119.942 120.200 0.079 0.000 2.047 102 E HA -0.178 4.172 4.350 -0.000 0.000 0.191 102 E C 1.929 178.560 176.600 0.051 0.000 0.987 102 E CA 1.196 57.637 56.400 0.068 0.000 0.799 102 E CB -0.836 28.918 29.700 0.089 0.000 0.752 102 E HN 0.357 nan 8.360 nan 0.000 0.449 103 E N -0.098 120.133 120.200 0.052 0.000 2.160 103 E HA -0.129 4.221 4.350 -0.000 0.000 0.195 103 E C 1.614 178.245 176.600 0.051 0.000 0.991 103 E CA 0.724 57.152 56.400 0.047 0.000 0.810 103 E CB -0.026 29.704 29.700 0.049 0.000 0.742 103 E HN 0.212 nan 8.360 nan 0.000 0.466 104 L N -1.156 120.103 121.223 0.060 0.000 2.509 104 L HA 0.158 4.498 4.340 -0.000 0.000 0.222 104 L C 1.321 178.218 176.870 0.045 0.000 1.123 104 L CA 0.337 55.215 54.840 0.064 0.000 0.856 104 L CB 0.188 42.300 42.059 0.088 0.000 0.985 104 L HN 0.297 nan 8.230 nan 0.000 0.456 105 G N 0.514 109.336 108.800 0.037 0.000 2.137 105 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.237 105 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.237 105 G C 0.530 175.442 174.900 0.020 0.000 1.002 105 G CA 0.093 45.209 45.100 0.026 0.000 0.702 105 G HN 0.323 nan 8.290 nan 0.000 0.515 106 L N 0.659 121.893 121.223 0.020 0.000 2.629 106 L HA 0.234 4.574 4.340 -0.000 0.000 0.230 106 L C 1.902 178.768 176.870 -0.006 0.000 1.151 106 L CA 0.659 55.503 54.840 0.008 0.000 0.924 106 L CB 0.003 42.066 42.059 0.007 0.000 1.137 106 L HN 0.415 nan 8.230 nan 0.000 0.457 107 D N 0.319 120.719 120.400 -0.001 0.000 2.392 107 D HA -0.052 4.588 4.640 -0.000 0.000 0.206 107 D C 0.612 176.906 176.300 -0.011 0.000 1.046 107 D CA -0.078 53.914 54.000 -0.012 0.000 0.865 107 D CB 0.251 41.053 40.800 0.004 0.000 0.969 107 D HN 0.307 nan 8.370 nan 0.000 0.509 108 K N 1.670 122.069 120.400 -0.002 0.000 2.174 108 K HA 0.400 4.720 4.320 -0.000 0.000 0.275 108 K C 0.743 177.340 176.600 -0.006 0.000 1.015 108 K CA -0.881 55.404 56.287 -0.002 0.000 0.933 108 K CB 2.336 34.838 32.500 0.003 0.000 1.025 108 K HN -0.040 nan 8.250 nan 0.000 0.463 109 V N 0.000 119.909 119.914 -0.008 0.000 2.409 109 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 109 V CA 0.000 62.294 62.300 -0.010 0.000 1.235 109 V CB 0.000 31.816 31.823 -0.012 0.000 1.184 109 V HN 0.000 nan 8.190 nan 0.000 0.556