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 2vtx_1_B DATA FIRST_RESID 17 DATA SEQUENCE LIWGCELNEQ NKTFEFKVXX XEEKCEHQLA LRTVCLGDKA KDEFHIVEIV DATA SEQUENCE DQXXXXEKSV PIATLKPSIL PMATMVGIEL DPPVTFRLKA GSGPLYISGQ DATA SEQUENCE HVA 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 17 L HA 0.000 nan 4.340 nan 0.000 0.249 17 L C 0.000 176.980 176.870 0.183 0.000 1.165 17 L CA 0.000 54.954 54.840 0.190 0.000 0.813 17 L CB 0.000 42.191 42.059 0.221 0.000 0.961 18 I N 1.044 121.685 120.570 0.119 0.000 2.529 18 I HA 0.667 4.837 4.170 -0.000 0.000 0.284 18 I C -0.074 176.136 176.117 0.154 0.000 1.082 18 I CA 0.302 61.652 61.300 0.084 0.000 1.406 18 I CB 1.018 39.035 38.000 0.030 0.000 1.405 18 I HN 0.881 nan 8.210 nan 0.000 0.548 19 W N 6.935 128.169 121.300 -0.110 0.000 2.719 19 W HA 0.788 5.448 4.660 -0.000 0.000 0.352 19 W C -0.691 175.754 176.519 -0.122 0.000 1.085 19 W CA -0.599 56.697 57.345 -0.082 0.000 1.187 19 W CB 1.820 31.189 29.460 -0.153 0.000 1.417 19 W HN 0.650 nan 8.180 nan 0.000 0.557 20 G N 1.665 109.760 108.800 -1.174 0.000 2.746 20 G HA2 0.578 4.538 3.960 -0.000 0.000 0.297 20 G HA3 0.578 4.538 3.960 -0.000 0.000 0.297 20 G C -1.629 172.314 174.900 -1.594 0.000 1.426 20 G CA -0.452 43.976 45.100 -1.121 0.000 0.989 20 G HN 1.197 nan 8.290 nan 0.000 0.520 21 C N 0.218 118.697 119.300 -1.368 0.000 2.971 21 C HA 0.918 5.377 4.460 -0.000 0.000 0.310 21 C C -0.573 174.124 174.990 -0.488 0.000 1.285 21 C CA -0.997 57.406 59.018 -1.026 0.000 1.593 21 C CB 1.650 28.410 27.740 -1.632 0.000 2.076 21 C HN 0.923 nan 8.230 nan 0.000 0.472 22 E N 1.294 121.334 120.200 -0.265 0.000 2.158 22 E HA 0.668 5.018 4.350 -0.000 0.000 0.271 22 E C -1.356 175.202 176.600 -0.070 0.000 0.911 22 E CA -0.503 55.849 56.400 -0.079 0.000 0.767 22 E CB 1.194 30.942 29.700 0.081 0.000 1.120 22 E HN 0.754 nan 8.360 nan 0.000 0.405 23 L N 4.202 125.375 121.223 -0.084 0.000 2.325 23 L HA 0.554 4.894 4.340 -0.000 0.000 0.278 23 L C -0.218 176.644 176.870 -0.014 0.000 1.023 23 L CA -0.836 54.010 54.840 0.010 0.000 0.811 23 L CB 1.214 43.293 42.059 0.034 0.000 1.249 23 L HN 0.655 nan 8.230 nan 0.000 0.431 24 N N -0.813 117.905 118.700 0.030 0.000 3.277 24 N HA 0.109 4.849 4.740 -0.000 0.000 0.278 24 N C 0.028 175.558 175.510 0.033 0.000 1.544 24 N CA -0.733 52.327 53.050 0.016 0.000 0.869 24 N CB 0.532 39.019 38.487 -0.000 0.000 1.584 24 N HN 0.593 nan 8.380 nan 0.000 0.564 25 E N -0.686 119.527 120.200 0.022 0.000 2.153 25 E HA -0.243 4.107 4.350 -0.000 0.000 0.194 25 E C 0.926 177.543 176.600 0.028 0.000 0.988 25 E CA 1.272 57.684 56.400 0.020 0.000 0.811 25 E CB -0.218 29.486 29.700 0.007 0.000 0.746 25 E HN 0.579 nan 8.360 nan 0.000 0.466 26 Q N 0.772 120.590 119.800 0.031 0.000 2.046 26 Q HA 0.038 4.378 4.340 -0.000 0.000 0.200 26 Q C 0.325 176.354 176.000 0.048 0.000 0.975 26 Q CA 1.173 56.997 55.803 0.035 0.000 0.836 26 Q CB 0.221 28.980 28.738 0.035 0.000 0.896 26 Q HN 0.209 nan 8.270 nan 0.000 0.428 27 N N 0.565 119.303 118.700 0.064 0.000 2.936 27 N HA 0.110 4.850 4.740 -0.000 0.000 0.243 27 N C -0.309 175.266 175.510 0.109 0.000 1.149 27 N CA -0.025 53.079 53.050 0.090 0.000 0.914 27 N CB 0.953 39.513 38.487 0.122 0.000 1.179 27 N HN 0.154 nan 8.380 nan 0.000 0.502 28 K N -0.167 120.289 120.400 0.093 0.000 2.211 28 K HA 0.004 4.324 4.320 -0.000 0.000 0.203 28 K C 0.201 176.887 176.600 0.144 0.000 1.050 28 K CA 0.902 57.248 56.287 0.098 0.000 0.945 28 K CB 0.241 32.784 32.500 0.072 0.000 0.732 28 K HN 0.185 nan 8.250 nan 0.000 0.451 29 T N 0.681 115.331 114.554 0.161 0.000 2.812 29 T HA 0.368 4.718 4.350 -0.000 0.000 0.282 29 T C -1.399 173.468 174.700 0.279 0.000 0.990 29 T CA -0.529 61.692 62.100 0.202 0.000 0.960 29 T CB 0.913 69.859 68.868 0.129 0.000 0.948 29 T HN -0.009 nan 8.240 nan 0.000 0.438 30 F N 2.737 122.812 119.950 0.209 0.000 2.499 30 F HA 0.414 4.941 4.527 -0.000 0.000 0.333 30 F C -0.197 175.783 175.800 0.301 0.000 1.138 30 F CA -0.794 57.362 58.000 0.260 0.000 0.945 30 F CB 1.231 40.431 39.000 0.333 0.000 1.181 30 F HN 0.484 nan 8.300 nan 0.000 0.435 31 E N 7.049 127.226 120.200 -0.038 0.000 2.044 31 E HA 0.122 4.472 4.350 -0.000 0.000 0.282 31 E C -1.097 175.555 176.600 0.087 0.000 1.031 31 E CA -0.551 55.880 56.400 0.052 0.000 0.824 31 E CB 0.995 30.669 29.700 -0.043 0.000 1.076 31 E HN 0.511 nan 8.360 nan 0.000 0.395 32 F N 3.716 123.868 119.950 0.337 0.000 2.427 32 F HA 0.358 4.885 4.527 -0.000 0.000 0.352 32 F C -0.148 175.723 175.800 0.119 0.000 1.100 32 F CA -0.224 57.999 58.000 0.371 0.000 1.191 32 F CB 0.568 39.805 39.000 0.395 0.000 1.128 32 F HN 0.152 nan 8.300 nan 0.000 0.533 33 K N 4.775 124.697 120.400 -0.797 0.000 2.502 33 K HA 0.674 4.994 4.320 -0.000 0.000 0.257 33 K C -0.851 175.281 176.600 -0.779 0.000 0.938 33 K CA -0.329 55.593 56.287 -0.609 0.000 0.819 33 K CB 1.605 33.946 32.500 -0.265 0.000 1.333 33 K HN 0.641 nan 8.250 nan 0.000 0.434 39 E N -2.370 117.781 120.200 -0.081 0.000 3.447 39 E HA 0.469 4.819 4.350 -0.000 0.000 0.317 39 E C -1.138 175.401 176.600 -0.101 0.000 1.173 39 E CA -0.036 56.306 56.400 -0.097 0.000 0.984 39 E CB -0.540 29.079 29.700 -0.136 0.000 1.077 39 E HN 1.204 nan 8.360 nan 0.000 0.501 40 K N 1.212 121.563 120.400 -0.082 0.000 2.513 40 K HA 0.823 5.143 4.320 -0.000 0.000 0.251 40 K C 0.228 176.794 176.600 -0.057 0.000 0.939 40 K CA 0.036 56.280 56.287 -0.072 0.000 0.793 40 K CB 1.062 33.537 32.500 -0.043 0.000 1.241 40 K HN 1.213 nan 8.250 nan 0.000 0.431 41 C N 0.316 119.585 119.300 -0.050 0.000 5.954 41 C HA -0.083 4.376 4.460 -0.000 0.000 0.302 41 C C 1.621 176.614 174.990 0.006 0.000 2.189 41 C CA 2.270 61.236 59.018 -0.086 0.000 1.962 41 C CB -1.351 26.234 27.740 -0.258 0.000 3.024 41 C HN 2.678 nan 8.230 nan 0.000 0.412 42 E N -0.288 119.925 120.200 0.022 0.000 2.539 42 E HA -0.323 4.027 4.350 -0.000 0.000 0.253 42 E C 0.007 176.720 176.600 0.189 0.000 1.145 42 E CA 2.002 58.452 56.400 0.084 0.000 0.738 42 E CB -2.787 26.954 29.700 0.067 0.000 1.308 42 E HN 0.947 nan 8.360 nan 0.000 0.409 43 H N 0.041 119.135 119.070 0.039 0.000 2.722 43 H HA 0.288 4.844 4.556 -0.000 0.000 0.328 43 H C 0.946 176.330 175.328 0.093 0.000 1.067 43 H CA -0.366 55.721 56.048 0.066 0.000 1.447 43 H CB 0.695 30.501 29.762 0.073 0.000 1.469 43 H HN 0.637 nan 8.280 nan 0.000 0.544 44 Q N 1.884 121.773 119.800 0.148 0.000 2.256 44 Q HA 0.230 4.570 4.340 -0.000 0.000 0.232 44 Q C -0.717 175.305 176.000 0.037 0.000 0.965 44 Q CA -0.920 54.930 55.803 0.080 0.000 0.908 44 Q CB 1.792 30.543 28.738 0.022 0.000 1.209 44 Q HN 0.315 nan 8.270 nan 0.000 0.489 45 L N 1.066 122.236 121.223 -0.088 0.000 2.280 45 L HA 0.529 4.869 4.340 -0.000 0.000 0.287 45 L C -1.242 175.502 176.870 -0.211 0.000 1.023 45 L CA -0.165 54.488 54.840 -0.311 0.000 0.819 45 L CB 1.043 42.698 42.059 -0.674 0.000 1.212 45 L HN 0.669 nan 8.230 nan 0.000 0.420 46 A N 6.546 129.259 122.820 -0.180 0.000 2.260 46 A HA 0.580 4.899 4.320 -0.000 0.000 0.314 46 A C -0.437 177.096 177.584 -0.085 0.000 1.257 46 A CA -0.616 51.362 52.037 -0.099 0.000 0.871 46 A CB 0.127 19.085 19.000 -0.070 0.000 1.166 46 A HN 0.765 nan 8.150 nan 0.000 0.522 47 L N 2.737 123.936 121.223 -0.041 0.000 2.439 47 L HA 0.305 4.645 4.340 -0.000 0.000 0.269 47 L C 1.205 178.069 176.870 -0.010 0.000 1.179 47 L CA -0.500 54.335 54.840 -0.009 0.000 0.828 47 L CB 0.636 42.707 42.059 0.020 0.000 1.106 47 L HN 0.838 nan 8.230 nan 0.000 0.467 48 R N 0.527 121.024 120.500 -0.006 0.000 2.243 48 R HA 0.209 4.549 4.340 -0.000 0.000 0.193 48 R C 0.306 176.597 176.300 -0.016 0.000 0.933 48 R CA 0.756 56.849 56.100 -0.013 0.000 1.105 48 R CB 0.690 30.980 30.300 -0.016 0.000 1.169 48 R HN 0.830 nan 8.270 nan 0.000 0.599 49 T N -2.362 112.178 114.554 -0.023 0.000 2.792 49 T HA 0.621 4.971 4.350 -0.000 0.000 0.303 49 T C -0.969 173.708 174.700 -0.039 0.000 1.310 49 T CA -0.689 61.395 62.100 -0.027 0.000 1.007 49 T CB 2.194 71.044 68.868 -0.029 0.000 1.335 49 T HN -0.180 nan 8.240 nan 0.000 0.504 50 V N 0.899 120.793 119.914 -0.034 0.000 2.760 50 V HA 0.802 4.922 4.120 -0.000 0.000 0.309 50 V C -0.260 175.814 176.094 -0.033 0.000 1.077 50 V CA -0.557 61.716 62.300 -0.045 0.000 0.910 50 V CB 1.337 33.136 31.823 -0.040 0.000 1.008 50 V HN 1.588 nan 8.190 nan 0.000 0.424 51 C N 4.397 123.679 119.300 -0.030 0.000 3.171 51 C HA 0.746 5.206 4.460 -0.000 0.000 0.336 51 C C -1.069 173.883 174.990 -0.064 0.000 1.198 51 C CA -1.046 57.960 59.018 -0.020 0.000 1.319 51 C CB 0.421 28.173 27.740 0.021 0.000 1.682 51 C HN 0.816 nan 8.230 nan 0.000 0.497 52 L N 2.965 124.113 121.223 -0.124 0.000 2.375 52 L HA 0.637 4.977 4.340 -0.000 0.000 0.271 52 L C 1.242 178.038 176.870 -0.123 0.000 1.107 52 L CA 0.296 54.989 54.840 -0.244 0.000 0.806 52 L CB 0.866 42.735 42.059 -0.316 0.000 1.146 52 L HN 1.067 nan 8.230 nan 0.000 0.447 53 G N 0.136 108.806 108.800 -0.215 0.000 2.539 53 G HA2 0.146 4.106 3.960 -0.000 0.000 0.258 53 G HA3 0.146 4.106 3.960 -0.000 0.000 0.258 53 G C 0.434 175.313 174.900 -0.034 0.000 1.202 53 G CA -0.372 44.724 45.100 -0.006 0.000 0.851 53 G HN 0.839 nan 8.290 nan 0.000 0.556 54 D N -0.016 120.394 120.400 0.016 0.000 2.355 54 D HA -0.024 4.616 4.640 -0.000 0.000 0.218 54 D C 1.044 177.334 176.300 -0.016 0.000 1.004 54 D CA 0.443 54.438 54.000 -0.008 0.000 0.880 54 D CB 0.327 41.129 40.800 0.003 0.000 0.911 54 D HN 0.197 nan 8.370 nan 0.000 0.528 55 K N 0.556 120.947 120.400 -0.014 0.000 2.399 55 K HA 0.364 4.684 4.320 -0.000 0.000 0.204 55 K C 0.394 176.983 176.600 -0.019 0.000 1.023 55 K CA -0.427 55.853 56.287 -0.013 0.000 1.127 55 K CB 0.480 32.979 32.500 -0.001 0.000 0.856 55 K HN 0.178 nan 8.250 nan 0.000 0.514 56 A N 1.813 124.605 122.820 -0.047 0.000 2.565 56 A HA -0.016 4.304 4.320 -0.000 0.000 0.237 56 A C 0.278 177.874 177.584 0.020 0.000 1.053 56 A CA 0.261 52.275 52.037 -0.038 0.000 0.755 56 A CB 0.022 18.900 19.000 -0.204 0.000 0.980 56 A HN 0.208 nan 8.150 nan 0.000 0.506 57 K N 0.684 121.132 120.400 0.080 0.000 2.336 57 K HA 0.036 4.355 4.320 -0.000 0.000 0.262 57 K C -0.252 176.390 176.600 0.070 0.000 0.992 57 K CA -0.013 56.307 56.287 0.055 0.000 0.927 57 K CB 0.392 32.908 32.500 0.027 0.000 0.956 57 K HN 0.696 nan 8.250 nan 0.000 0.495 58 D N 3.135 123.534 120.400 -0.001 0.000 2.631 58 D HA 0.031 4.671 4.640 -0.000 0.000 0.227 58 D C -0.844 175.398 176.300 -0.097 0.000 1.146 58 D CA -0.030 53.940 54.000 -0.049 0.000 1.009 58 D CB -0.234 40.528 40.800 -0.062 0.000 1.057 58 D HN 0.488 nan 8.370 nan 0.000 0.509 59 E N -0.068 120.085 120.200 -0.078 0.000 2.445 59 E HA 0.310 4.660 4.350 -0.000 0.000 0.279 59 E C -0.926 175.579 176.600 -0.157 0.000 1.018 59 E CA -0.969 55.326 56.400 -0.176 0.000 0.816 59 E CB 0.461 30.097 29.700 -0.107 0.000 1.356 59 E HN -0.063 nan 8.360 nan 0.000 0.462 60 F N 0.900 120.862 119.950 0.020 0.000 2.443 60 F HA 0.272 4.799 4.527 -0.000 0.000 0.353 60 F C 0.180 175.969 175.800 -0.020 0.000 1.101 60 F CA 0.262 58.295 58.000 0.054 0.000 1.226 60 F CB 0.634 39.644 39.000 0.016 0.000 1.140 60 F HN 0.387 nan 8.300 nan 0.000 0.557 61 H N 3.473 122.636 119.070 0.154 0.000 2.547 61 H HA 0.596 5.152 4.556 -0.000 0.000 0.342 61 H C -0.700 174.680 175.328 0.085 0.000 1.048 61 H CA -0.546 55.547 56.048 0.074 0.000 1.204 61 H CB 1.369 31.139 29.762 0.013 0.000 1.493 61 H HN 0.388 nan 8.280 nan 0.000 0.511 62 I N 3.167 123.828 120.570 0.152 0.000 2.499 62 I HA 0.274 4.444 4.170 -0.000 0.000 0.288 62 I C -0.848 175.327 176.117 0.097 0.000 1.048 62 I CA -1.049 60.317 61.300 0.109 0.000 1.062 62 I CB 2.209 40.252 38.000 0.071 0.000 1.238 62 I HN 0.283 nan 8.210 nan 0.000 0.426 63 V N 7.263 127.234 119.914 0.096 0.000 2.417 63 V HA 0.565 4.685 4.120 -0.000 0.000 0.291 63 V C -0.524 175.646 176.094 0.127 0.000 1.024 63 V CA 0.014 62.381 62.300 0.111 0.000 0.861 63 V CB 1.789 33.666 31.823 0.090 0.000 0.985 63 V HN 0.891 nan 8.190 nan 0.000 0.436 64 E N 6.266 126.555 120.200 0.148 0.000 2.256 64 E HA 0.578 4.928 4.350 -0.000 0.000 0.267 64 E C -1.144 175.553 176.600 0.162 0.000 0.892 64 E CA -1.062 55.416 56.400 0.130 0.000 0.775 64 E CB 2.553 32.304 29.700 0.085 0.000 1.207 64 E HN 0.635 nan 8.360 nan 0.000 0.420 65 I N 2.405 123.043 120.570 0.114 0.000 2.371 65 I HA 0.125 4.295 4.170 -0.000 0.000 0.290 65 I C -0.517 175.602 176.117 0.003 0.000 1.028 65 I CA -0.807 60.512 61.300 0.032 0.000 1.345 65 I CB 1.324 39.324 38.000 -0.000 0.000 1.407 65 I HN 0.350 nan 8.210 nan 0.000 0.501 66 V N 5.808 125.709 119.914 -0.021 0.000 2.394 66 V HA 0.427 4.547 4.120 -0.000 0.000 0.282 66 V C -0.414 175.662 176.094 -0.029 0.000 1.031 66 V CA -0.231 62.063 62.300 -0.010 0.000 0.881 66 V CB 1.556 33.385 31.823 0.010 0.000 0.982 66 V HN 0.682 nan 8.190 nan 0.000 0.451 67 D N 2.045 122.434 120.400 -0.017 0.000 2.609 67 D HA 0.600 5.240 4.640 -0.000 0.000 0.239 67 D C -0.737 175.557 176.300 -0.008 0.000 1.229 67 D CA -0.511 53.478 54.000 -0.017 0.000 0.808 67 D CB 2.096 42.883 40.800 -0.023 0.000 1.448 67 D HN 0.516 nan 8.370 nan 0.000 0.433 74 K N 2.293 122.695 120.400 0.003 0.000 2.463 74 K HA 0.482 4.802 4.320 -0.000 0.000 0.255 74 K C -1.022 175.582 176.600 0.007 0.000 0.942 74 K CA -0.405 55.884 56.287 0.005 0.000 0.814 74 K CB 1.455 33.956 32.500 0.002 0.000 1.122 74 K HN 0.512 nan 8.250 nan 0.000 0.425 75 S N 0.901 116.609 115.700 0.012 0.000 2.568 75 S HA 0.556 5.026 4.470 -0.000 0.000 0.302 75 S C -0.552 174.061 174.600 0.021 0.000 1.082 75 S CA -0.841 57.370 58.200 0.018 0.000 1.009 75 S CB 2.054 65.270 63.200 0.028 0.000 1.069 75 S HN 0.210 nan 8.310 nan 0.000 0.500 76 V N 2.769 122.700 119.914 0.027 0.000 2.325 76 V HA 0.379 4.499 4.120 -0.000 0.000 0.280 76 V C -2.580 173.540 176.094 0.044 0.000 1.016 76 V CA -1.983 60.335 62.300 0.029 0.000 0.818 76 V CB 0.831 32.669 31.823 0.025 0.000 1.019 76 V HN 0.736 nan 8.190 nan 0.000 0.434 77 P HA 0.116 nan 4.420 nan 0.000 0.262 77 P C 0.744 178.073 177.300 0.049 0.000 1.182 77 P CA 0.472 63.600 63.100 0.047 0.000 0.761 77 P CB 0.482 32.201 31.700 0.031 0.000 0.795 78 I N 0.383 120.992 120.570 0.065 0.000 4.456 78 I HA 0.598 4.768 4.170 -0.000 0.000 0.329 78 I C 0.270 176.419 176.117 0.053 0.000 1.313 78 I CA -0.146 61.191 61.300 0.062 0.000 1.205 78 I CB 0.662 38.714 38.000 0.086 0.000 1.179 78 I HN 0.155 nan 8.210 nan 0.000 0.419 79 A N 0.783 123.637 122.820 0.057 0.000 2.488 79 A HA 0.784 5.104 4.320 -0.000 0.000 0.298 79 A C -0.732 176.890 177.584 0.064 0.000 1.044 79 A CA -0.315 51.752 52.037 0.051 0.000 0.693 79 A CB 1.421 20.447 19.000 0.042 0.000 1.272 79 A HN 0.104 nan 8.150 nan 0.000 0.402 80 T N 2.833 117.428 114.554 0.069 0.000 2.809 80 T HA 0.636 4.986 4.350 -0.000 0.000 0.284 80 T C -0.475 174.313 174.700 0.147 0.000 0.992 80 T CA -0.121 62.046 62.100 0.111 0.000 0.957 80 T CB 0.387 69.298 68.868 0.072 0.000 0.942 80 T HN 0.498 nan 8.240 nan 0.000 0.439 81 L N 2.381 123.712 121.223 0.180 0.000 2.309 81 L HA 0.793 5.133 4.340 -0.000 0.000 0.261 81 L C -0.371 176.591 176.870 0.153 0.000 1.021 81 L CA -1.165 53.753 54.840 0.130 0.000 0.823 81 L CB 2.293 44.366 42.059 0.024 0.000 1.366 81 L HN 0.445 nan 8.230 nan 0.000 0.423 82 K N 0.824 121.239 120.400 0.025 0.000 2.561 82 K HA 0.327 4.647 4.320 -0.000 0.000 0.254 82 K C -2.519 174.018 176.600 -0.106 0.000 0.942 82 K CA -1.157 55.075 56.287 -0.092 0.000 0.818 82 K CB 2.657 34.935 32.500 -0.369 0.000 1.306 82 K HN 0.030 nan 8.250 nan 0.000 0.435 83 P HA -0.216 nan 4.420 nan 0.000 0.216 83 P C 0.663 177.918 177.300 -0.074 0.000 1.154 83 P CA 1.559 64.600 63.100 -0.097 0.000 0.865 83 P CB 0.223 31.871 31.700 -0.087 0.000 0.789 84 S N -3.247 112.404 115.700 -0.082 0.000 2.556 84 S HA 0.130 4.600 4.470 -0.000 0.000 0.216 84 S C 1.357 175.928 174.600 -0.048 0.000 0.970 84 S CA 0.008 58.172 58.200 -0.061 0.000 0.912 84 S CB -0.476 62.685 63.200 -0.064 0.000 0.790 84 S HN -0.105 nan 8.310 nan 0.000 0.504 85 I N -0.215 120.326 120.570 -0.049 0.000 3.739 85 I HA 0.507 4.677 4.170 -0.000 0.000 0.272 85 I C -0.362 175.758 176.117 0.005 0.000 1.167 85 I CA 0.133 61.426 61.300 -0.012 0.000 1.386 85 I CB -0.112 37.895 38.000 0.011 0.000 1.490 85 I HN 0.346 nan 8.210 nan 0.000 0.452 86 L N 3.303 124.528 121.223 0.003 0.000 2.617 86 L HA 0.456 4.796 4.340 -0.000 0.000 0.259 86 L C -2.433 174.430 176.870 -0.011 0.000 0.995 86 L CA -0.781 54.065 54.840 0.010 0.000 0.899 86 L CB 1.855 43.938 42.059 0.040 0.000 1.181 86 L HN -0.186 nan 8.230 nan 0.000 0.437 87 P HA 0.117 nan 4.420 nan 0.000 0.255 87 P C -0.282 176.991 177.300 -0.045 0.000 1.248 87 P CA 0.343 63.412 63.100 -0.051 0.000 0.807 87 P CB 0.170 31.840 31.700 -0.049 0.000 1.150 88 M N -2.768 116.817 119.600 -0.025 0.000 2.773 88 M HA 0.824 5.303 4.480 -0.000 0.000 0.270 88 M C -2.132 174.162 176.300 -0.009 0.000 1.238 88 M CA -1.215 54.072 55.300 -0.021 0.000 0.832 88 M CB 2.239 34.828 32.600 -0.018 0.000 1.672 88 M HN -0.278 nan 8.290 nan 0.000 0.480 89 A N 0.551 123.366 122.820 -0.008 0.000 2.486 89 A HA 0.797 5.116 4.320 -0.000 0.000 0.300 89 A C -0.923 176.657 177.584 -0.005 0.000 1.048 89 A CA -0.668 51.368 52.037 -0.002 0.000 0.696 89 A CB 1.874 20.877 19.000 0.006 0.000 1.278 89 A HN 0.776 nan 8.150 nan 0.000 0.405 90 T N 4.048 118.600 114.554 -0.003 0.000 2.780 90 T HA 0.445 4.795 4.350 -0.000 0.000 0.294 90 T C 0.111 174.811 174.700 -0.001 0.000 0.949 90 T CA -0.062 62.035 62.100 -0.005 0.000 1.074 90 T CB 0.216 69.081 68.868 -0.005 0.000 0.910 90 T HN 0.517 nan 8.240 nan 0.000 0.501 91 M N 3.839 123.438 119.600 -0.002 0.000 2.157 91 M HA 0.440 4.920 4.480 -0.000 0.000 0.354 91 M C -0.701 175.600 176.300 0.001 0.000 1.170 91 M CA -0.708 54.595 55.300 0.004 0.000 1.060 91 M CB 1.187 33.790 32.600 0.006 0.000 1.615 91 M HN 0.242 nan 8.290 nan 0.000 0.460 92 V N 1.582 121.498 119.914 0.003 0.000 2.531 92 V HA 0.677 4.797 4.120 -0.000 0.000 0.301 92 V C 0.856 176.951 176.094 0.002 0.000 1.034 92 V CA -0.010 62.291 62.300 0.000 0.000 0.865 92 V CB 1.476 33.299 31.823 0.000 0.000 0.995 92 V HN 1.107 nan 8.190 nan 0.000 0.424 93 G N 4.656 113.455 108.800 -0.002 0.000 2.205 93 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.261 93 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.261 93 G C 0.150 175.050 174.900 0.000 0.000 0.980 93 G CA 0.181 45.280 45.100 -0.002 0.000 0.632 93 G HN 0.661 nan 8.290 nan 0.000 0.533 94 I N 2.180 122.753 120.570 0.004 0.000 2.421 94 I HA 0.277 4.447 4.170 -0.000 0.000 0.291 94 I C 0.188 176.303 176.117 -0.003 0.000 1.089 94 I CA 0.230 61.535 61.300 0.010 0.000 1.354 94 I CB 0.421 38.438 38.000 0.029 0.000 1.413 94 I HN 0.160 nan 8.210 nan 0.000 0.513 95 E N 7.924 128.120 120.200 -0.007 0.000 2.199 95 E HA 0.620 4.970 4.350 -0.000 0.000 0.265 95 E C -1.046 175.544 176.600 -0.016 0.000 0.882 95 E CA -0.765 55.623 56.400 -0.020 0.000 0.759 95 E CB 2.687 32.377 29.700 -0.018 0.000 1.148 95 E HN 0.451 nan 8.360 nan 0.000 0.412 96 L N 1.490 122.695 121.223 -0.030 0.000 2.333 96 L HA 0.397 4.737 4.340 -0.000 0.000 0.269 96 L C -0.039 176.827 176.870 -0.006 0.000 1.010 96 L CA -0.984 53.842 54.840 -0.024 0.000 0.818 96 L CB 1.797 43.828 42.059 -0.046 0.000 1.306 96 L HN 0.420 nan 8.230 nan 0.000 0.430 97 D N 2.629 123.034 120.400 0.008 0.000 2.339 97 D HA 0.239 4.879 4.640 -0.000 0.000 0.241 97 D C -2.272 174.060 176.300 0.053 0.000 1.183 97 D CA -1.028 52.992 54.000 0.034 0.000 0.859 97 D CB 1.553 42.366 40.800 0.021 0.000 1.067 97 D HN 0.158 nan 8.370 nan 0.000 0.484 98 P HA 0.119 nan 4.420 nan 0.000 0.267 98 P C -2.442 174.892 177.300 0.057 0.000 1.200 98 P CA -0.932 62.261 63.100 0.154 0.000 0.772 98 P CB 0.042 31.866 31.700 0.206 0.000 0.855 99 P HA 0.196 nan 4.420 nan 0.000 0.286 99 P C -1.241 176.079 177.300 0.033 0.000 1.261 99 P CA -0.163 62.962 63.100 0.042 0.000 0.821 99 P CB 0.948 32.641 31.700 -0.011 0.000 1.013 100 V N 2.051 122.000 119.914 0.059 0.000 2.656 100 V HA 0.421 4.541 4.120 -0.000 0.000 0.307 100 V C 0.154 176.140 176.094 -0.179 0.000 1.051 100 V CA -0.397 61.829 62.300 -0.123 0.000 0.893 100 V CB 1.997 33.656 31.823 -0.273 0.000 0.999 100 V HN 0.520 nan 8.190 nan 0.000 0.426 101 T N 4.910 119.321 114.554 -0.239 0.000 2.770 101 T HA 0.644 4.994 4.350 -0.000 0.000 0.283 101 T C -0.619 173.934 174.700 -0.245 0.000 0.988 101 T CA -0.036 61.978 62.100 -0.142 0.000 0.957 101 T CB 0.415 69.272 68.868 -0.017 0.000 0.930 101 T HN 0.331 nan 8.240 nan 0.000 0.443 102 F N 2.523 122.609 119.950 0.227 0.000 2.404 102 F HA 0.672 5.199 4.527 -0.000 0.000 0.339 102 F C 0.781 176.685 175.800 0.173 0.000 1.105 102 F CA -1.008 57.107 58.000 0.192 0.000 1.087 102 F CB 1.345 40.486 39.000 0.235 0.000 1.143 102 F HN 0.267 nan 8.300 nan 0.000 0.491 103 R N 2.683 123.363 120.500 0.301 0.000 2.651 103 R HA 0.540 4.879 4.340 -0.000 0.000 0.278 103 R C -2.008 174.387 176.300 0.158 0.000 1.010 103 R CA -1.021 55.201 56.100 0.204 0.000 0.896 103 R CB 1.527 31.911 30.300 0.139 0.000 1.211 103 R HN 0.663 nan 8.270 nan 0.000 0.456 104 L N 4.792 126.090 121.223 0.126 0.000 2.358 104 L HA 0.270 4.610 4.340 -0.000 0.000 0.274 104 L C 1.071 177.979 176.870 0.064 0.000 1.136 104 L CA 0.434 55.329 54.840 0.091 0.000 0.970 104 L CB 0.446 42.552 42.059 0.078 0.000 1.314 104 L HN 0.793 nan 8.230 nan 0.000 0.427 105 K N 2.954 123.392 120.400 0.063 0.000 2.209 105 K HA 0.067 4.387 4.320 -0.000 0.000 0.204 105 K C 0.219 176.833 176.600 0.022 0.000 1.048 105 K CA 1.106 57.419 56.287 0.043 0.000 0.940 105 K CB 0.203 32.730 32.500 0.045 0.000 0.729 105 K HN 0.681 nan 8.250 nan 0.000 0.451 106 A N -0.576 122.251 122.820 0.012 0.000 2.547 106 A HA 0.587 4.907 4.320 -0.000 0.000 0.297 106 A C -0.591 176.927 177.584 -0.110 0.000 1.056 106 A CA -0.188 51.833 52.037 -0.027 0.000 0.688 106 A CB 1.549 20.552 19.000 0.005 0.000 1.282 106 A HN 0.345 nan 8.150 nan 0.000 0.400 107 G N -0.042 108.626 108.800 -0.220 0.000 2.619 107 G HA2 0.332 4.292 3.960 -0.000 0.000 0.686 107 G HA3 0.332 4.292 3.960 -0.000 0.000 0.686 107 G C 0.574 175.287 174.900 -0.311 0.000 1.256 107 G CA 0.357 45.120 45.100 -0.561 0.000 0.826 107 G HN 2.193 nan 8.290 nan 0.000 0.619 108 S N -0.026 115.514 115.700 -0.268 0.000 2.483 108 S HA 0.513 4.983 4.470 -0.000 0.000 0.221 108 S C 2.053 176.697 174.600 0.074 0.000 1.030 108 S CA 1.303 59.482 58.200 -0.034 0.000 0.925 108 S CB -0.034 63.168 63.200 0.002 0.000 0.795 108 S HN 2.923 nan 8.310 nan 0.000 0.511 109 G N 1.889 110.858 108.800 0.281 0.000 2.697 109 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.240 109 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.240 109 G C -3.057 171.837 174.900 -0.011 0.000 1.346 109 G CA -0.549 44.623 45.100 0.121 0.000 0.887 109 G HN 0.483 nan 8.290 nan 0.000 0.569 110 P HA 0.410 nan 4.420 nan 0.000 0.268 110 P C -0.074 176.889 177.300 -0.561 0.000 1.204 110 P CA -0.023 62.842 63.100 -0.391 0.000 0.768 110 P CB 0.734 32.103 31.700 -0.551 0.000 0.842 111 L N 4.726 125.652 121.223 -0.495 0.000 2.356 111 L HA 0.498 4.838 4.340 -0.000 0.000 0.277 111 L C -1.367 175.229 176.870 -0.456 0.000 0.996 111 L CA -0.796 53.773 54.840 -0.452 0.000 0.822 111 L CB 0.814 42.765 42.059 -0.181 0.000 1.256 111 L HN 0.310 nan 8.230 nan 0.000 0.413 112 Y N 5.233 125.437 120.300 -0.159 0.000 2.342 112 Y HA 0.563 5.113 4.550 -0.000 0.000 0.334 112 Y C -0.007 175.745 175.900 -0.246 0.000 1.067 112 Y CA -0.810 57.160 58.100 -0.217 0.000 1.128 112 Y CB 1.684 40.028 38.460 -0.193 0.000 1.200 112 Y HN 0.392 nan 8.280 nan 0.000 0.464 113 I N 2.933 123.378 120.570 -0.209 0.000 2.474 113 I HA 0.428 4.598 4.170 -0.000 0.000 0.294 113 I C -0.440 175.492 176.117 -0.308 0.000 1.005 113 I CA -0.572 60.567 61.300 -0.267 0.000 1.113 113 I CB 1.974 39.717 38.000 -0.429 0.000 1.289 113 I HN 0.613 nan 8.210 nan 0.000 0.436 114 S N 3.568 119.178 115.700 -0.149 0.000 2.566 114 S HA 0.991 5.461 4.470 -0.000 0.000 0.298 114 S C -0.432 174.215 174.600 0.078 0.000 1.083 114 S CA -0.583 57.564 58.200 -0.089 0.000 0.978 114 S CB 2.413 65.559 63.200 -0.090 0.000 1.073 114 S HN 0.957 nan 8.310 nan 0.000 0.491 115 G N 0.274 109.188 108.800 0.191 0.000 2.619 115 G HA2 0.616 4.576 3.960 -0.000 0.000 0.305 115 G HA3 0.616 4.576 3.960 -0.000 0.000 0.305 115 G C -2.195 172.707 174.900 0.003 0.000 1.330 115 G CA -0.768 44.394 45.100 0.104 0.000 0.789 115 G HN 0.753 nan 8.290 nan 0.000 0.487 116 Q N -0.538 119.176 119.800 -0.143 0.000 2.416 116 Q HA 0.320 4.660 4.340 -0.000 0.000 0.281 116 Q C -1.227 174.573 176.000 -0.333 0.000 1.067 116 Q CA -1.012 54.673 55.803 -0.196 0.000 0.809 116 Q CB 2.361 31.056 28.738 -0.073 0.000 1.418 116 Q HN 0.626 nan 8.270 nan 0.000 0.411 117 H N 0.453 119.524 119.070 0.001 0.000 2.764 117 H HA 0.275 4.831 4.556 -0.000 0.000 0.341 117 H C -0.625 174.635 175.328 -0.114 0.000 1.072 117 H CA 0.287 56.318 56.048 -0.028 0.000 1.444 117 H CB 0.851 30.659 29.762 0.078 0.000 1.458 117 H HN 0.158 nan 8.280 nan 0.000 0.572 118 V N 1.838 121.715 119.914 -0.061 0.000 2.760 118 V HA 0.571 4.691 4.120 -0.000 0.000 0.309 118 V C -0.129 175.828 176.094 -0.229 0.000 1.077 118 V CA -0.670 61.555 62.300 -0.125 0.000 0.910 118 V CB 1.995 33.777 31.823 -0.069 0.000 1.008 118 V HN 1.010 nan 8.190 nan 0.000 0.424 119 A N 0.000 122.689 122.820 -0.218 0.000 2.254 119 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 119 A CA 0.000 51.938 52.037 -0.165 0.000 0.836 119 A CB 0.000 18.906 19.000 -0.156 0.000 0.831 119 A HN 0.000 nan 8.150 nan 0.000 0.486