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 487d_1_K DATA FIRST_RESID 1 DATA SEQUENCE MKVIFLKDVK GKGKKGEIKN VADGYANNFL FKQGLAIEAT PANLKALEAQ DATA SEQUENCE KQKEQRQAAE ELANAKKLKE QLEKLTVTIP AKAGEGGRLF GSITSKQIAE DATA SEQUENCE SLQAQHGLKL DKRKIELADA IRALGYTNVP VKLHPEVTAT LKVHVTEQK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.346 176.300 0.077 0.000 1.140 1 M CA 0.000 55.345 55.300 0.076 0.000 0.988 1 M CB 0.000 32.659 32.600 0.098 0.000 1.302 2 K N 4.181 124.620 120.400 0.064 0.000 2.382 2 K HA 0.329 nan 4.320 nan 0.000 0.275 2 K C -1.740 174.884 176.600 0.040 0.000 1.009 2 K CA -0.159 56.160 56.287 0.054 0.000 0.970 2 K CB 0.275 32.804 32.500 0.049 0.000 0.934 2 K HN 0.059 8.344 8.250 0.058 0.000 0.479 3 V N 2.627 122.530 119.914 -0.017 0.000 2.971 3 V HA 0.554 nan 4.120 nan 0.000 0.309 3 V C -1.865 174.140 176.094 -0.149 0.000 1.130 3 V CA -1.642 60.575 62.300 -0.138 0.000 0.964 3 V CB 4.512 36.125 31.823 -0.351 0.000 1.029 3 V HN 0.508 8.589 8.190 0.007 0.113 0.427 4 I N 6.181 126.659 120.570 -0.152 0.000 2.287 4 I HA 0.368 nan 4.170 nan 0.000 0.290 4 I C -0.284 175.767 176.117 -0.111 0.000 1.069 4 I CA -3.062 58.206 61.300 -0.055 0.000 1.237 4 I CB -1.380 36.609 38.000 -0.018 0.000 1.418 4 I HN 0.396 8.504 8.210 -0.169 0.000 0.481 5 F N 8.295 128.207 119.950 -0.064 0.000 2.541 5 F HA -0.212 nan 4.527 nan 0.000 0.378 5 F C -0.338 175.428 175.800 -0.057 0.000 1.068 5 F CA 1.941 59.898 58.000 -0.072 0.000 1.199 5 F CB -0.480 38.493 39.000 -0.045 0.000 1.091 5 F HN 0.262 8.761 8.300 0.332 0.000 0.555 6 L N 3.661 124.934 121.223 0.085 0.000 2.354 6 L HA -0.120 nan 4.340 nan 0.000 0.212 6 L C -0.056 176.851 176.870 0.063 0.000 1.091 6 L CA 1.140 56.008 54.840 0.046 0.000 0.828 6 L CB 0.304 42.358 42.059 -0.009 0.000 0.973 6 L HN 0.872 8.993 8.230 0.008 0.114 0.461 7 K N -1.747 118.711 120.400 0.096 0.000 2.904 7 K HA 0.069 nan 4.320 nan 0.000 0.257 7 K C -1.415 175.229 176.600 0.072 0.000 1.834 7 K CA 0.943 57.271 56.287 0.068 0.000 1.045 7 K CB 1.325 33.850 32.500 0.042 0.000 2.283 7 K HN -0.454 7.882 8.250 0.143 0.000 0.397 8 D N -0.283 120.166 120.400 0.083 0.000 2.668 8 D HA -0.293 nan 4.640 nan 0.000 0.285 8 D C -0.196 176.094 176.300 -0.017 0.000 1.492 8 D CA 2.127 56.159 54.000 0.052 0.000 1.237 8 D CB -1.059 39.787 40.800 0.077 0.000 1.153 8 D HN -0.100 8.322 8.370 0.086 0.000 0.571 9 V N 4.706 124.573 119.914 -0.077 0.000 5.335 9 V HA 0.141 nan 4.120 nan 0.000 0.307 9 V C -0.268 175.763 176.094 -0.105 0.000 1.594 9 V CA -0.996 61.196 62.300 -0.179 0.000 0.784 9 V CB 2.596 34.281 31.823 -0.230 0.000 1.311 9 V HN -0.533 7.633 8.190 -0.041 0.000 0.439 10 K N 2.811 123.152 120.400 -0.099 0.000 2.121 10 K HA -0.023 nan 4.320 nan 0.000 0.235 10 K C 0.135 176.709 176.600 -0.044 0.000 1.200 10 K CA -1.194 55.054 56.287 -0.064 0.000 1.115 10 K CB -2.206 30.258 32.500 -0.060 0.000 1.474 10 K HN 0.301 8.481 8.250 -0.116 0.000 0.295 11 G N 4.613 113.392 108.800 -0.035 0.000 2.866 11 G HA2 -0.447 nan 3.960 nan 0.000 0.274 11 G HA3 -0.447 nan 3.960 nan 0.000 0.274 11 G C -0.970 173.920 174.900 -0.016 0.000 1.413 11 G CA 0.449 45.537 45.100 -0.021 0.000 0.997 11 G HN 0.305 8.539 8.290 -0.039 0.032 0.559 12 K N 5.769 126.162 120.400 -0.011 0.000 2.473 12 K HA 0.304 nan 4.320 nan 0.000 0.246 12 K C 0.237 176.836 176.600 -0.001 0.000 1.011 12 K CA -1.964 54.324 56.287 0.001 0.000 0.984 12 K CB -0.266 32.237 32.500 0.006 0.000 1.250 12 K HN -0.195 8.048 8.250 -0.013 0.000 0.454 13 G N 3.486 112.284 108.800 -0.004 0.000 2.990 13 G HA2 -0.116 nan 3.960 nan 0.000 0.206 13 G HA3 -0.116 nan 3.960 nan 0.000 0.206 13 G C -0.240 174.684 174.900 0.040 0.000 1.169 13 G CA 0.646 45.741 45.100 -0.008 0.000 0.819 13 G HN 0.593 8.882 8.290 -0.003 0.000 0.517 14 K N 0.086 120.511 120.400 0.042 0.000 2.362 14 K HA -0.316 nan 4.320 nan 0.000 0.202 14 K C 0.931 177.552 176.600 0.035 0.000 1.045 14 K CA 1.854 58.167 56.287 0.044 0.000 0.936 14 K CB -1.726 30.792 32.500 0.030 0.000 0.747 14 K HN -0.010 8.140 8.250 0.032 0.120 0.467 15 K N -2.865 117.551 120.400 0.026 0.000 2.074 15 K HA -0.278 nan 4.320 nan 0.000 0.209 15 K C 0.710 177.328 176.600 0.029 0.000 1.048 15 K CA 1.498 57.798 56.287 0.022 0.000 0.926 15 K CB 0.128 32.636 32.500 0.013 0.000 0.713 15 K HN -0.384 7.807 8.250 0.021 0.072 0.444 16 G N -4.892 103.934 108.800 0.042 0.000 2.828 16 G HA2 -0.123 nan 3.960 nan 0.000 0.226 16 G HA3 -0.123 nan 3.960 nan 0.000 0.226 16 G C -1.311 173.633 174.900 0.072 0.000 1.090 16 G CA -0.347 44.785 45.100 0.053 0.000 1.035 16 G HN -0.397 7.911 8.290 0.045 0.009 0.578 17 E N 2.309 122.564 120.200 0.092 0.000 1.939 17 E HA -0.125 nan 4.350 nan 0.000 0.259 17 E C -1.203 175.542 176.600 0.242 0.000 1.259 17 E CA -0.536 55.925 56.400 0.101 0.000 0.971 17 E CB -0.373 29.322 29.700 -0.009 0.000 1.055 17 E HN -0.208 8.207 8.360 0.091 0.000 0.420 18 I N 5.199 125.865 120.570 0.160 0.000 2.308 18 I HA 0.162 nan 4.170 nan 0.000 0.293 18 I C -1.977 174.248 176.117 0.179 0.000 1.078 18 I CA -0.763 60.632 61.300 0.159 0.000 1.292 18 I CB 0.354 38.406 38.000 0.086 0.000 1.423 18 I HN -0.178 8.094 8.210 0.103 0.000 0.493 19 K N 9.495 130.057 120.400 0.270 0.000 2.371 19 K HA 0.301 nan 4.320 nan 0.000 0.251 19 K C -2.008 174.691 176.600 0.166 0.000 0.934 19 K CA -1.907 54.537 56.287 0.262 0.000 0.798 19 K CB 3.773 36.561 32.500 0.481 0.000 1.204 19 K HN 0.418 8.848 8.250 0.299 0.000 0.427 20 N N 4.327 123.103 118.700 0.127 0.000 2.415 20 N HA 0.071 nan 4.740 nan 0.000 0.250 20 N C -0.058 175.517 175.510 0.109 0.000 1.127 20 N CA 0.061 53.167 53.050 0.093 0.000 0.945 20 N CB -0.107 38.424 38.487 0.074 0.000 1.196 20 N HN 0.148 8.602 8.380 0.122 0.000 0.499 21 V N 0.127 120.101 119.914 0.100 0.000 2.837 21 V HA 0.277 nan 4.120 nan 0.000 0.310 21 V C -0.867 175.322 176.094 0.158 0.000 1.059 21 V CA -2.583 59.802 62.300 0.143 0.000 1.004 21 V CB 2.063 33.959 31.823 0.121 0.000 1.045 21 V HN 0.091 8.319 8.190 0.064 0.000 0.465 22 A N 2.160 125.097 122.820 0.195 0.000 2.524 22 A HA 0.054 nan 4.320 nan 0.000 0.250 22 A C -0.066 177.645 177.584 0.212 0.000 1.078 22 A CA 0.034 52.173 52.037 0.171 0.000 0.761 22 A CB 0.072 19.150 19.000 0.130 0.000 1.012 22 A HN 0.101 8.378 8.150 0.211 0.000 0.500 23 D N 0.625 121.106 120.400 0.136 0.000 2.400 23 D HA -0.107 nan 4.640 nan 0.000 0.238 23 D C 1.424 177.787 176.300 0.106 0.000 1.157 23 D CA 0.623 54.688 54.000 0.107 0.000 0.889 23 D CB 0.587 41.419 40.800 0.052 0.000 1.199 23 D HN -0.174 8.258 8.370 0.104 0.000 0.436 24 G N 1.050 109.883 108.800 0.056 0.000 5.347 24 G HA2 -0.539 nan 3.960 nan 0.000 0.299 24 G HA3 -0.539 nan 3.960 nan 0.000 0.299 24 G C 0.324 175.253 174.900 0.048 0.000 1.492 24 G CA 0.836 45.951 45.100 0.025 0.000 0.991 24 G HN 0.771 9.384 8.290 0.023 -0.309 0.749 25 Y N 5.445 125.760 120.300 0.026 0.000 2.139 25 Y HA -0.562 nan 4.550 nan 0.000 0.282 25 Y C 0.947 176.926 175.900 0.132 0.000 1.179 25 Y CA 3.144 61.296 58.100 0.085 0.000 1.161 25 Y CB -0.194 38.369 38.460 0.171 0.000 0.970 25 Y HN -0.612 7.789 8.280 0.260 0.035 0.511 26 A N -1.804 121.071 122.820 0.092 0.000 1.834 26 A HA -0.461 nan 4.320 nan 0.000 0.216 26 A C 1.704 179.473 177.584 0.307 0.000 1.203 26 A CA 3.490 55.587 52.037 0.100 0.000 0.621 26 A CB -1.191 18.001 19.000 0.320 0.000 0.841 26 A HN 0.223 8.550 8.150 0.294 -0.001 0.446 27 N N -3.600 115.272 118.700 0.287 0.000 2.609 27 N HA -0.323 nan 4.740 nan 0.000 0.190 27 N C 1.078 176.542 175.510 -0.076 0.000 1.157 27 N CA 2.254 55.318 53.050 0.022 0.000 0.918 27 N CB -0.718 37.545 38.487 -0.373 0.000 0.978 27 N HN 0.400 8.878 8.380 0.162 0.000 0.448 28 N N -1.793 116.794 118.700 -0.189 0.000 2.332 28 N HA 0.066 nan 4.740 nan 0.000 0.190 28 N C 0.031 175.177 175.510 -0.607 0.000 1.117 28 N CA 2.115 54.902 53.050 -0.438 0.000 0.883 28 N CB 1.917 40.037 38.487 -0.611 0.000 1.089 28 N HN 0.015 8.066 8.380 -0.172 0.225 0.480 29 F N -2.616 117.216 119.950 -0.198 0.000 2.362 29 F HA 0.177 nan 4.527 nan 0.000 0.264 29 F C 0.703 176.373 175.800 -0.217 0.000 0.905 29 F CA 1.741 59.601 58.000 -0.234 0.000 1.142 29 F CB 0.495 39.268 39.000 -0.378 0.000 1.250 29 F HN -0.036 8.079 8.300 -0.307 0.000 0.771 30 L N -0.238 120.899 121.223 -0.143 0.000 1.956 30 L HA -0.446 nan 4.340 nan 0.000 0.216 30 L C 1.922 178.683 176.870 -0.182 0.000 1.073 30 L CA 4.384 59.103 54.840 -0.201 0.000 0.762 30 L CB -0.360 41.473 42.059 -0.377 0.000 0.889 30 L HN -0.442 7.589 8.230 -0.332 0.000 0.433 31 F N -3.710 116.159 119.950 -0.136 0.000 2.307 31 F HA -0.401 nan 4.527 nan 0.000 0.301 31 F C 2.471 178.225 175.800 -0.076 0.000 1.076 31 F CA 3.271 61.208 58.000 -0.105 0.000 1.383 31 F CB -0.610 38.322 39.000 -0.114 0.000 1.055 31 F HN -0.116 8.053 8.300 -0.029 0.113 0.526 32 K N -1.497 118.955 120.400 0.088 0.000 2.076 32 K HA -0.113 nan 4.320 nan 0.000 0.204 32 K C 0.874 177.501 176.600 0.045 0.000 1.051 32 K CA 1.992 58.312 56.287 0.054 0.000 0.949 32 K CB -0.161 32.361 32.500 0.036 0.000 0.726 32 K HN -0.766 7.343 8.250 0.062 0.179 0.443 33 Q N -3.052 116.769 119.800 0.036 0.000 2.217 33 Q HA 0.238 nan 4.340 nan 0.000 0.226 33 Q C 0.530 176.532 176.000 0.003 0.000 0.875 33 Q CA -1.199 54.620 55.803 0.025 0.000 0.974 33 Q CB -0.763 27.994 28.738 0.033 0.000 1.079 33 Q HN -0.063 8.142 8.270 0.030 0.083 0.463 34 G N -0.631 108.165 108.800 -0.007 0.000 2.200 34 G HA2 -0.420 nan 3.960 nan 0.000 0.267 34 G HA3 -0.420 nan 3.960 nan 0.000 0.267 34 G C -0.171 174.695 174.900 -0.057 0.000 0.993 34 G CA 1.658 46.744 45.100 -0.024 0.000 0.701 34 G HN -0.234 7.969 8.290 0.007 0.092 0.524 35 L N -1.024 120.154 121.223 -0.075 0.000 2.046 35 L HA -0.184 nan 4.340 nan 0.000 0.208 35 L C -0.620 176.159 176.870 -0.151 0.000 1.077 35 L CA 2.356 57.159 54.840 -0.062 0.000 0.747 35 L CB 0.332 42.373 42.059 -0.030 0.000 0.896 35 L HN -0.241 7.869 8.230 -0.070 0.078 0.432 36 A N -5.546 117.046 122.820 -0.379 0.000 2.530 36 A HA 0.498 nan 4.320 nan 0.000 0.288 36 A C -2.047 175.120 177.584 -0.696 0.000 1.172 36 A CA -1.238 50.440 52.037 -0.598 0.000 0.733 36 A CB 3.099 21.528 19.000 -0.951 0.000 1.320 36 A HN -1.022 6.889 8.150 -0.399 0.000 0.419 37 I N -1.819 118.400 120.570 -0.585 0.000 3.095 37 I HA 0.195 nan 4.170 nan 0.000 0.310 37 I C -1.933 174.193 176.117 0.015 0.000 1.196 37 I CA -2.501 58.647 61.300 -0.252 0.000 0.985 37 I CB 5.092 43.069 38.000 -0.039 0.000 1.250 37 I HN 0.315 8.131 8.210 -0.494 0.098 0.446 38 E N 3.362 123.834 120.200 0.453 0.000 2.417 38 E HA -0.049 nan 4.350 nan 0.000 0.261 38 E C -0.093 176.587 176.600 0.133 0.000 1.000 38 E CA 1.013 57.616 56.400 0.338 0.000 0.919 38 E CB -0.421 29.386 29.700 0.179 0.000 0.955 38 E HN 0.472 9.166 8.360 0.556 0.000 0.455 39 A N 7.585 130.464 122.820 0.098 0.000 2.958 39 A HA 0.044 nan 4.320 nan 0.000 0.247 39 A C -0.607 177.004 177.584 0.046 0.000 1.679 39 A CA -0.186 51.883 52.037 0.053 0.000 1.345 39 A CB -1.346 17.681 19.000 0.044 0.000 1.013 39 A HN 0.144 8.369 8.150 0.125 0.000 0.641 40 T N -1.181 113.400 114.554 0.045 0.000 2.918 40 T HA 0.123 nan 4.350 nan 0.000 0.302 40 T C -0.906 173.809 174.700 0.025 0.000 1.045 40 T CA -2.704 59.414 62.100 0.030 0.000 1.114 40 T CB -0.305 68.578 68.868 0.026 0.000 0.965 40 T HN -0.216 7.975 8.240 0.054 0.081 0.540 41 P HA -0.105 nan 4.420 nan 0.000 0.229 41 P C -0.070 177.239 177.300 0.016 0.000 1.150 41 P CA 1.840 64.950 63.100 0.017 0.000 0.765 41 P CB 0.053 31.762 31.700 0.014 0.000 0.783 42 A N -0.489 122.341 122.820 0.016 0.000 1.909 42 A HA 0.004 nan 4.320 nan 0.000 0.209 42 A C 1.131 178.726 177.584 0.018 0.000 1.247 42 A CA 2.289 54.335 52.037 0.015 0.000 0.660 42 A CB 0.311 19.318 19.000 0.013 0.000 0.910 42 A HN 0.028 8.101 8.150 0.017 0.088 0.465 43 N N -1.112 117.600 118.700 0.021 0.000 2.575 43 N HA -0.188 nan 4.740 nan 0.000 0.192 43 N C 0.684 176.208 175.510 0.024 0.000 1.200 43 N CA 2.176 55.240 53.050 0.024 0.000 0.897 43 N CB 0.172 38.677 38.487 0.030 0.000 0.990 43 N HN -0.479 7.915 8.380 0.023 0.000 0.449 44 L N -1.067 120.170 121.223 0.023 0.000 2.362 44 L HA 0.071 nan 4.340 nan 0.000 0.204 44 L C 0.909 177.791 176.870 0.021 0.000 1.060 44 L CA 1.683 56.537 54.840 0.024 0.000 0.827 44 L CB 0.027 42.100 42.059 0.024 0.000 1.027 44 L HN -0.265 7.961 8.230 0.022 0.017 0.474 45 K N -0.274 120.136 120.400 0.018 0.000 2.103 45 K HA -0.228 nan 4.320 nan 0.000 0.204 45 K C 2.096 178.705 176.600 0.015 0.000 1.052 45 K CA 2.627 58.923 56.287 0.015 0.000 0.945 45 K CB -0.262 32.246 32.500 0.013 0.000 0.722 45 K HN -0.715 7.546 8.250 0.018 0.000 0.443 46 A N -1.033 121.796 122.820 0.015 0.000 2.070 46 A HA -0.196 nan 4.320 nan 0.000 0.220 46 A C 2.220 179.814 177.584 0.016 0.000 1.159 46 A CA 2.892 54.938 52.037 0.015 0.000 0.656 46 A CB -1.066 17.943 19.000 0.015 0.000 0.800 46 A HN 0.301 8.355 8.150 0.016 0.106 0.453 47 L N -1.769 119.465 121.223 0.018 0.000 2.068 47 L HA -0.195 nan 4.340 nan 0.000 0.204 47 L C 1.599 178.481 176.870 0.019 0.000 1.076 47 L CA 2.833 57.685 54.840 0.020 0.000 0.753 47 L CB -0.149 41.925 42.059 0.024 0.000 0.910 47 L HN -0.516 7.579 8.230 0.019 0.146 0.439 48 E N -0.610 119.601 120.200 0.018 0.000 2.086 48 E HA -0.491 nan 4.350 nan 0.000 0.200 48 E C 2.248 178.856 176.600 0.014 0.000 1.012 48 E CA 2.918 59.328 56.400 0.016 0.000 0.812 48 E CB -0.711 28.998 29.700 0.015 0.000 0.743 48 E HN -0.365 7.943 8.360 0.019 0.062 0.453 49 A N -2.225 120.603 122.820 0.013 0.000 1.883 49 A HA -0.346 nan 4.320 nan 0.000 0.217 49 A C 2.022 179.613 177.584 0.012 0.000 1.186 49 A CA 3.482 55.526 52.037 0.011 0.000 0.624 49 A CB -0.831 18.175 19.000 0.011 0.000 0.822 49 A HN 0.015 8.171 8.150 0.014 0.002 0.444 50 Q N -1.765 118.042 119.800 0.013 0.000 2.079 50 Q HA -0.301 nan 4.340 nan 0.000 0.200 50 Q C 2.332 178.340 176.000 0.013 0.000 0.974 50 Q CA 3.025 58.836 55.803 0.013 0.000 0.840 50 Q CB -0.702 28.045 28.738 0.014 0.000 0.898 50 Q HN -0.486 7.711 8.270 0.014 0.081 0.430 51 K N -0.261 120.148 120.400 0.014 0.000 2.097 51 K HA -0.353 nan 4.320 nan 0.000 0.205 51 K C 2.820 179.428 176.600 0.012 0.000 1.050 51 K CA 3.005 59.301 56.287 0.014 0.000 0.938 51 K CB -0.371 32.138 32.500 0.015 0.000 0.718 51 K HN -0.186 8.073 8.250 0.015 0.000 0.442 52 Q N -1.428 118.379 119.800 0.011 0.000 2.167 52 Q HA -0.215 nan 4.340 nan 0.000 0.202 52 Q C 2.219 178.224 176.000 0.009 0.000 0.970 52 Q CA 2.843 58.652 55.803 0.010 0.000 0.855 52 Q CB -0.420 28.323 28.738 0.009 0.000 0.911 52 Q HN 0.149 8.327 8.270 0.012 0.100 0.438 53 K N -0.191 120.214 120.400 0.009 0.000 2.116 53 K HA -0.205 nan 4.320 nan 0.000 0.203 53 K C 2.209 178.815 176.600 0.010 0.000 1.052 53 K CA 2.867 59.159 56.287 0.009 0.000 0.952 53 K CB -0.729 31.776 32.500 0.009 0.000 0.729 53 K HN -0.123 8.037 8.250 0.010 0.096 0.446 54 E N 0.185 120.391 120.200 0.011 0.000 2.110 54 E HA -0.431 nan 4.350 nan 0.000 0.193 54 E C 2.144 178.752 176.600 0.013 0.000 0.988 54 E CA 3.167 59.574 56.400 0.013 0.000 0.804 54 E CB -0.404 29.304 29.700 0.013 0.000 0.745 54 E HN 0.097 8.464 8.360 0.011 0.000 0.458 55 Q N -1.192 118.615 119.800 0.012 0.000 2.172 55 Q HA -0.251 nan 4.340 nan 0.000 0.200 55 Q C 2.233 178.238 176.000 0.009 0.000 0.964 55 Q CA 2.748 58.557 55.803 0.011 0.000 0.855 55 Q CB 0.005 28.749 28.738 0.010 0.000 0.918 55 Q HN -0.286 7.974 8.270 0.011 0.017 0.444 56 R N -0.306 120.198 120.500 0.007 0.000 2.073 56 R HA -0.279 nan 4.340 nan 0.000 0.229 56 R C 2.354 178.655 176.300 0.003 0.000 1.120 56 R CA 3.009 59.111 56.100 0.004 0.000 0.967 56 R CB -0.172 30.130 30.300 0.003 0.000 0.862 56 R HN -0.657 7.509 8.270 0.008 0.108 0.436 57 Q N -0.649 119.155 119.800 0.006 0.000 2.002 57 Q HA -0.372 nan 4.340 nan 0.000 0.204 57 Q C 2.285 178.290 176.000 0.008 0.000 0.988 57 Q CA 3.110 58.917 55.803 0.007 0.000 0.843 57 Q CB -0.193 28.552 28.738 0.011 0.000 0.908 57 Q HN 0.014 8.289 8.270 0.008 0.000 0.420 58 A N -1.655 121.174 122.820 0.016 0.000 1.997 58 A HA -0.336 nan 4.320 nan 0.000 0.221 58 A C 1.676 179.264 177.584 0.007 0.000 1.172 58 A CA 3.035 55.088 52.037 0.026 0.000 0.645 58 A CB -0.811 18.210 19.000 0.034 0.000 0.813 58 A HN -0.144 8.016 8.150 0.016 0.000 0.454 59 A N -3.923 118.895 122.820 -0.004 0.000 1.975 59 A HA -0.078 nan 4.320 nan 0.000 0.215 59 A C 2.341 179.904 177.584 -0.035 0.000 1.170 59 A CA 2.426 54.450 52.037 -0.021 0.000 0.656 59 A CB -0.574 18.419 19.000 -0.012 0.000 0.821 59 A HN -0.534 7.477 8.150 0.001 0.140 0.449 60 E N -0.467 119.719 120.200 -0.024 0.000 2.028 60 E HA -0.319 nan 4.350 nan 0.000 0.191 60 E C 2.425 179.000 176.600 -0.042 0.000 0.988 60 E CA 3.003 59.388 56.400 -0.026 0.000 0.799 60 E CB -0.361 29.331 29.700 -0.013 0.000 0.755 60 E HN -0.275 7.967 8.360 -0.013 0.111 0.447 61 E N 0.250 120.428 120.200 -0.036 0.000 2.065 61 E HA -0.373 nan 4.350 nan 0.000 0.201 61 E C 2.481 178.999 176.600 -0.136 0.000 1.016 61 E CA 2.988 59.359 56.400 -0.047 0.000 0.818 61 E CB -0.274 29.427 29.700 0.000 0.000 0.749 61 E HN -0.028 8.321 8.360 -0.019 0.000 0.453 62 L N -1.365 119.733 121.223 -0.208 0.000 2.042 62 L HA -0.296 nan 4.340 nan 0.000 0.210 62 L C 1.696 178.430 176.870 -0.227 0.000 1.076 62 L CA 3.084 57.689 54.840 -0.393 0.000 0.749 62 L CB -0.462 41.412 42.059 -0.309 0.000 0.893 62 L HN -0.584 7.566 8.230 -0.134 0.000 0.432 63 A N -1.773 120.971 122.820 -0.128 0.000 1.933 63 A HA -0.390 nan 4.320 nan 0.000 0.218 63 A C 2.183 179.726 177.584 -0.069 0.000 1.175 63 A CA 3.196 55.184 52.037 -0.082 0.000 0.628 63 A CB -0.689 18.279 19.000 -0.053 0.000 0.814 63 A HN -0.146 7.860 8.150 -0.109 0.079 0.444 64 N N -0.937 117.723 118.700 -0.068 0.000 2.135 64 N HA -0.286 nan 4.740 nan 0.000 0.186 64 N C 2.034 177.516 175.510 -0.048 0.000 1.027 64 N CA 2.684 55.707 53.050 -0.045 0.000 0.849 64 N CB -0.347 38.121 38.487 -0.031 0.000 1.002 64 N HN 0.072 8.292 8.380 -0.077 0.114 0.425 65 A N 0.984 123.761 122.820 -0.073 0.000 1.917 65 A HA -0.358 nan 4.320 nan 0.000 0.219 65 A C 2.107 179.664 177.584 -0.045 0.000 1.182 65 A CA 3.378 55.384 52.037 -0.052 0.000 0.633 65 A CB -0.764 18.186 19.000 -0.085 0.000 0.819 65 A HN 0.475 8.562 8.150 -0.105 0.000 0.448 66 K N -3.706 116.653 120.400 -0.068 0.000 2.097 66 K HA -0.318 nan 4.320 nan 0.000 0.205 66 K C 2.497 179.080 176.600 -0.028 0.000 1.050 66 K CA 3.201 59.461 56.287 -0.045 0.000 0.938 66 K CB -0.136 32.332 32.500 -0.053 0.000 0.718 66 K HN -0.096 8.088 8.250 -0.101 0.005 0.442 67 K N -0.064 120.320 120.400 -0.028 0.000 2.076 67 K HA -0.153 nan 4.320 nan 0.000 0.204 67 K C 1.949 178.540 176.600 -0.015 0.000 1.051 67 K CA 2.479 58.755 56.287 -0.019 0.000 0.949 67 K CB -0.266 32.224 32.500 -0.017 0.000 0.726 67 K HN -0.647 7.482 8.250 -0.036 0.099 0.443 68 L N 0.983 122.198 121.223 -0.015 0.000 2.131 68 L HA -0.303 nan 4.340 nan 0.000 0.210 68 L C 1.393 178.257 176.870 -0.010 0.000 1.092 68 L CA 2.515 57.349 54.840 -0.010 0.000 0.759 68 L CB -0.591 41.465 42.059 -0.006 0.000 0.903 68 L HN 0.369 8.588 8.230 -0.019 0.000 0.435 69 K N -1.645 118.749 120.400 -0.010 0.000 2.211 69 K HA -0.374 nan 4.320 nan 0.000 0.203 69 K C 2.012 178.604 176.600 -0.013 0.000 1.050 69 K CA 3.444 59.726 56.287 -0.008 0.000 0.945 69 K CB -0.353 32.144 32.500 -0.004 0.000 0.732 69 K HN 0.061 8.196 8.250 -0.012 0.107 0.451 70 E N -1.339 118.853 120.200 -0.013 0.000 2.112 70 E HA -0.263 nan 4.350 nan 0.000 0.190 70 E C 1.711 178.302 176.600 -0.015 0.000 0.979 70 E CA 2.377 58.770 56.400 -0.013 0.000 0.814 70 E CB -0.051 29.642 29.700 -0.011 0.000 0.762 70 E HN -0.439 7.767 8.360 -0.013 0.147 0.460 71 Q N -1.954 117.837 119.800 -0.015 0.000 2.020 71 Q HA -0.251 nan 4.340 nan 0.000 0.202 71 Q C 2.855 178.832 176.000 -0.037 0.000 0.982 71 Q CA 2.725 58.517 55.803 -0.018 0.000 0.838 71 Q CB 0.363 29.094 28.738 -0.011 0.000 0.899 71 Q HN -0.597 7.586 8.270 -0.013 0.079 0.423 72 L N -1.049 120.148 121.223 -0.042 0.000 2.042 72 L HA -0.351 nan 4.340 nan 0.000 0.210 72 L C 2.348 179.181 176.870 -0.062 0.000 1.076 72 L CA 2.773 57.574 54.840 -0.065 0.000 0.749 72 L CB -0.272 41.760 42.059 -0.046 0.000 0.893 72 L HN -0.203 8.009 8.230 -0.030 0.000 0.432 73 E N -2.819 117.359 120.200 -0.038 0.000 2.533 73 E HA -0.210 nan 4.350 nan 0.000 0.201 73 E C 0.614 177.196 176.600 -0.029 0.000 1.097 73 E CA 1.880 58.262 56.400 -0.030 0.000 0.887 73 E CB -0.747 28.941 29.700 -0.020 0.000 0.855 73 E HN -0.469 7.873 8.360 -0.030 0.000 0.540 74 K N -3.062 117.317 120.400 -0.035 0.000 2.370 74 K HA 0.018 nan 4.320 nan 0.000 0.194 74 K C 0.355 176.940 176.600 -0.025 0.000 1.070 74 K CA 0.600 56.874 56.287 -0.021 0.000 0.998 74 K CB 1.143 33.637 32.500 -0.011 0.000 0.911 74 K HN -0.411 7.726 8.250 -0.045 0.086 0.533 75 L N -0.270 120.907 121.223 -0.077 0.000 2.464 75 L HA 0.083 nan 4.340 nan 0.000 0.224 75 L C -0.008 176.827 176.870 -0.059 0.000 1.219 75 L CA 0.110 54.863 54.840 -0.146 0.000 0.831 75 L CB 0.394 42.176 42.059 -0.462 0.000 1.284 75 L HN -0.636 7.427 8.230 -0.092 0.112 0.522 76 T N 0.040 114.580 114.554 -0.023 0.000 4.054 76 T HA 0.153 nan 4.350 nan 0.000 0.353 76 T C -1.113 173.702 174.700 0.193 0.000 0.979 76 T CA 0.177 62.341 62.100 0.107 0.000 1.047 76 T CB 1.592 70.568 68.868 0.180 0.000 1.121 76 T HN -0.119 8.070 8.240 -0.084 0.000 0.469 77 V N 6.993 127.000 119.914 0.155 0.000 2.649 77 V HA 0.193 nan 4.120 nan 0.000 0.292 77 V C -0.737 175.447 176.094 0.151 0.000 1.055 77 V CA -0.583 61.845 62.300 0.212 0.000 1.023 77 V CB 0.843 32.740 31.823 0.123 0.000 0.992 77 V HN 0.657 8.907 8.190 0.101 0.000 0.480 78 T N 8.827 123.441 114.554 0.100 0.000 2.864 78 T HA 0.426 nan 4.350 nan 0.000 0.310 78 T C -0.972 173.697 174.700 -0.052 0.000 1.040 78 T CA -0.126 61.971 62.100 -0.006 0.000 0.977 78 T CB 0.148 68.998 68.868 -0.030 0.000 0.976 78 T HN -0.114 8.401 8.240 0.116 -0.206 0.459 79 I N 7.878 128.400 120.570 -0.079 0.000 2.359 79 I HA 0.426 nan 4.170 nan 0.000 0.284 79 I C -1.916 174.128 176.117 -0.121 0.000 1.018 79 I CA -3.116 58.139 61.300 -0.074 0.000 1.173 79 I CB 2.157 40.133 38.000 -0.040 0.000 1.326 79 I HN 0.573 8.622 8.210 -0.094 0.104 0.462 80 P HA 0.584 nan 4.420 nan 0.000 0.277 80 P C -1.898 175.336 177.300 -0.110 0.000 1.240 80 P CA -1.228 61.791 63.100 -0.135 0.000 0.798 80 P CB 0.643 32.272 31.700 -0.118 0.000 0.979 81 A N 1.497 124.242 122.820 -0.126 0.000 2.605 81 A HA 0.223 nan 4.320 nan 0.000 0.294 81 A C -1.703 175.772 177.584 -0.181 0.000 1.062 81 A CA -0.589 51.373 52.037 -0.124 0.000 0.682 81 A CB 3.426 22.367 19.000 -0.098 0.000 1.278 81 A HN 0.870 8.836 8.150 -0.143 0.098 0.410 82 K N 2.005 122.269 120.400 -0.227 0.000 2.378 82 K HA 0.022 nan 4.320 nan 0.000 0.288 82 K C -1.412 174.777 176.600 -0.685 0.000 1.057 82 K CA 0.585 56.609 56.287 -0.438 0.000 0.971 82 K CB 0.459 32.706 32.500 -0.421 0.000 0.975 82 K HN 0.548 8.701 8.250 -0.163 0.000 0.475 83 A N 3.757 126.190 122.820 -0.645 0.000 2.435 83 A HA 0.765 nan 4.320 nan 0.000 0.296 83 A C -1.462 175.864 177.584 -0.430 0.000 1.147 83 A CA -1.412 50.335 52.037 -0.484 0.000 0.775 83 A CB 3.584 22.457 19.000 -0.212 0.000 1.340 83 A HN -0.009 7.835 8.150 -0.511 0.000 0.427 84 G N -1.391 107.351 108.800 -0.097 0.000 2.916 84 G HA2 0.084 nan 3.960 nan 0.000 0.144 84 G HA3 0.084 nan 3.960 nan 0.000 0.144 84 G C -0.980 173.970 174.900 0.083 0.000 1.484 84 G CA 1.044 46.186 45.100 0.070 0.000 0.984 84 G HN 0.645 8.922 8.290 -0.022 0.000 0.720 85 E N 4.561 124.845 120.200 0.140 0.000 3.108 85 E HA -0.350 nan 4.350 nan 0.000 0.268 85 E C 0.686 177.320 176.600 0.056 0.000 1.070 85 E CA 0.421 56.876 56.400 0.090 0.000 1.075 85 E CB -2.493 27.265 29.700 0.096 0.000 1.033 85 E HN 0.284 8.788 8.360 0.240 0.000 0.440 86 G N -0.088 108.735 108.800 0.039 0.000 2.272 86 G HA2 -0.425 nan 3.960 nan 0.000 0.280 86 G HA3 -0.425 nan 3.960 nan 0.000 0.280 86 G C 0.156 175.068 174.900 0.021 0.000 1.067 86 G CA 0.012 45.128 45.100 0.026 0.000 0.902 86 G HN 0.147 8.424 8.290 0.039 0.036 0.500 87 G N -3.443 105.363 108.800 0.011 0.000 2.253 87 G HA2 -0.534 nan 3.960 nan 0.000 0.251 87 G HA3 -0.534 nan 3.960 nan 0.000 0.251 87 G C -0.395 174.504 174.900 -0.001 0.000 0.998 87 G CA -0.281 44.817 45.100 -0.003 0.000 0.621 87 G HN -0.145 8.151 8.290 0.009 0.000 0.524 88 R N 1.802 122.317 120.500 0.025 0.000 2.489 88 R HA 0.043 nan 4.340 nan 0.000 0.287 88 R C -0.726 175.608 176.300 0.057 0.000 1.053 88 R CA -0.124 56.003 56.100 0.045 0.000 1.036 88 R CB 0.351 30.690 30.300 0.065 0.000 0.966 88 R HN -0.749 7.337 8.270 0.033 0.204 0.432 89 L N 3.678 124.930 121.223 0.048 0.000 2.464 89 L HA 0.039 nan 4.340 nan 0.000 0.264 89 L C 0.985 177.996 176.870 0.236 0.000 1.199 89 L CA 0.925 55.793 54.840 0.046 0.000 0.818 89 L CB 0.239 42.312 42.059 0.024 0.000 1.102 89 L HN -0.298 7.957 8.230 0.042 0.000 0.473 90 F N 1.381 121.327 119.950 -0.007 0.000 2.270 90 F HA 0.026 nan 4.527 nan 0.000 0.295 90 F C 1.132 176.929 175.800 -0.005 0.000 1.087 90 F CA 0.489 58.486 58.000 -0.006 0.000 1.365 90 F CB 0.111 39.107 39.000 -0.007 0.000 1.056 90 F HN 0.094 8.435 8.300 0.067 0.000 0.506 91 G N -2.925 105.991 108.800 0.194 0.000 3.212 91 G HA2 0.176 nan 3.960 nan 0.000 0.188 91 G HA3 0.176 nan 3.960 nan 0.000 0.188 91 G C -2.321 172.618 174.900 0.065 0.000 1.254 91 G CA -0.914 44.247 45.100 0.102 0.000 0.957 91 G HN -0.219 8.174 8.290 0.171 0.000 0.596 92 S N -1.387 114.338 115.700 0.041 0.000 2.541 92 S HA 0.233 nan 4.470 nan 0.000 0.280 92 S C -0.984 173.627 174.600 0.018 0.000 1.112 92 S CA -0.775 57.441 58.200 0.028 0.000 0.925 92 S CB 2.770 65.985 63.200 0.026 0.000 1.067 92 S HN -0.209 8.124 8.310 0.038 0.000 0.479 93 I N 4.402 124.979 120.570 0.012 0.000 2.337 93 I HA 0.120 nan 4.170 nan 0.000 0.291 93 I C -0.865 175.259 176.117 0.012 0.000 1.046 93 I CA -1.074 60.231 61.300 0.008 0.000 1.324 93 I CB -1.440 36.561 38.000 0.001 0.000 1.409 93 I HN 0.533 8.750 8.210 0.012 0.000 0.494 94 T N 1.219 115.781 114.554 0.012 0.000 2.870 94 T HA 0.365 nan 4.350 nan 0.000 0.277 94 T C 1.197 175.905 174.700 0.013 0.000 1.000 94 T CA -2.071 60.036 62.100 0.013 0.000 0.982 94 T CB 2.404 71.279 68.868 0.012 0.000 1.249 94 T HN -0.307 8.073 8.240 0.011 -0.133 0.589 95 S N 1.685 117.393 115.700 0.013 0.000 2.402 95 S HA -0.359 nan 4.470 nan 0.000 0.233 95 S C 1.681 176.290 174.600 0.014 0.000 1.030 95 S CA 3.613 61.821 58.200 0.014 0.000 1.003 95 S CB -0.314 62.893 63.200 0.012 0.000 0.813 95 S HN 0.481 8.799 8.310 0.013 0.000 0.477 96 K N -0.378 120.029 120.400 0.013 0.000 2.062 96 K HA -0.180 nan 4.320 nan 0.000 0.205 96 K C 2.123 178.731 176.600 0.013 0.000 1.051 96 K CA 2.327 58.621 56.287 0.012 0.000 0.941 96 K CB -0.815 31.691 32.500 0.010 0.000 0.719 96 K HN -0.552 7.682 8.250 0.012 0.023 0.440 97 Q N 0.150 119.957 119.800 0.012 0.000 2.050 97 Q HA -0.243 nan 4.340 nan 0.000 0.202 97 Q C 2.584 178.594 176.000 0.016 0.000 0.980 97 Q CA 3.126 58.935 55.803 0.011 0.000 0.840 97 Q CB -0.331 28.411 28.738 0.006 0.000 0.898 97 Q HN -0.310 7.967 8.270 0.011 0.000 0.424 98 I N -0.651 119.930 120.570 0.019 0.000 2.208 98 I HA -0.562 nan 4.170 nan 0.000 0.245 98 I C 1.806 177.942 176.117 0.033 0.000 1.097 98 I CA 3.575 64.891 61.300 0.027 0.000 1.363 98 I CB -0.428 37.587 38.000 0.025 0.000 1.051 98 I HN -0.303 7.917 8.210 0.016 0.000 0.413 99 A N -1.108 121.727 122.820 0.027 0.000 1.902 99 A HA -0.353 nan 4.320 nan 0.000 0.217 99 A C 2.104 179.707 177.584 0.033 0.000 1.181 99 A CA 3.270 55.324 52.037 0.028 0.000 0.623 99 A CB -0.997 18.015 19.000 0.021 0.000 0.818 99 A HN -0.092 8.071 8.150 0.022 0.000 0.443 100 E N -0.936 119.279 120.200 0.026 0.000 2.047 100 E HA -0.391 nan 4.350 nan 0.000 0.191 100 E C 2.649 179.266 176.600 0.028 0.000 0.987 100 E CA 3.110 59.523 56.400 0.023 0.000 0.799 100 E CB -0.089 29.619 29.700 0.014 0.000 0.752 100 E HN 0.104 8.398 8.360 0.022 0.079 0.449 101 S N 0.157 115.878 115.700 0.034 0.000 2.423 101 S HA -0.225 nan 4.470 nan 0.000 0.231 101 S C 1.915 176.570 174.600 0.092 0.000 1.014 101 S CA 3.858 62.082 58.200 0.040 0.000 0.965 101 S CB -0.255 62.968 63.200 0.039 0.000 0.785 101 S HN 0.176 8.504 8.310 0.031 0.000 0.495 102 L N 1.891 123.183 121.223 0.114 0.000 2.072 102 L HA -0.224 nan 4.340 nan 0.000 0.205 102 L C 0.826 177.789 176.870 0.155 0.000 1.079 102 L CA 2.792 57.747 54.840 0.193 0.000 0.752 102 L CB -0.291 41.829 42.059 0.102 0.000 0.906 102 L HN -0.527 7.622 8.230 0.078 0.127 0.436 103 Q N -0.458 119.390 119.800 0.080 0.000 2.020 103 Q HA -0.418 nan 4.340 nan 0.000 0.202 103 Q C 2.327 178.346 176.000 0.032 0.000 0.982 103 Q CA 3.470 59.305 55.803 0.053 0.000 0.838 103 Q CB 0.014 28.771 28.738 0.033 0.000 0.899 103 Q HN -0.253 8.056 8.270 0.064 0.000 0.423 104 A N -1.331 121.497 122.820 0.014 0.000 1.892 104 A HA -0.250 nan 4.320 nan 0.000 0.218 104 A C 2.030 179.579 177.584 -0.058 0.000 1.188 104 A CA 2.809 54.836 52.037 -0.016 0.000 0.631 104 A CB -0.515 18.474 19.000 -0.018 0.000 0.822 104 A HN 0.115 8.278 8.150 0.022 0.000 0.447 105 Q N -4.498 115.238 119.800 -0.106 0.000 2.402 105 Q HA -0.072 nan 4.340 nan 0.000 0.206 105 Q C 1.305 177.037 176.000 -0.448 0.000 0.919 105 Q CA 1.332 56.948 55.803 -0.311 0.000 0.923 105 Q CB 1.120 29.552 28.738 -0.509 0.000 1.048 105 Q HN -0.171 8.071 8.270 -0.046 0.000 0.515 106 H N -3.619 115.456 119.070 0.008 0.000 3.233 106 H HA 0.202 nan 4.556 nan 0.000 0.263 106 H C -0.069 175.264 175.328 0.008 0.000 1.168 106 H CA -1.007 55.047 56.048 0.010 0.000 1.159 106 H CB 1.355 31.125 29.762 0.013 0.000 1.593 106 H HN -0.260 8.044 8.280 0.039 0.000 0.580 107 G N -0.617 108.235 108.800 0.087 0.000 2.153 107 G HA2 -0.357 nan 3.960 nan 0.000 0.252 107 G HA3 -0.357 nan 3.960 nan 0.000 0.252 107 G C -0.694 174.240 174.900 0.057 0.000 0.994 107 G CA 0.447 45.580 45.100 0.055 0.000 0.698 107 G HN -0.168 8.158 8.290 0.060 0.000 0.521 108 L N -0.271 120.997 121.223 0.075 0.000 2.296 108 L HA 0.115 nan 4.340 nan 0.000 0.286 108 L C -0.944 175.952 176.870 0.042 0.000 1.023 108 L CA -0.896 53.975 54.840 0.052 0.000 0.812 108 L CB 0.980 43.069 42.059 0.049 0.000 1.223 108 L HN -0.896 7.362 8.230 0.106 0.035 0.421 109 K N 5.491 125.909 120.400 0.030 0.000 2.347 109 K HA 0.068 nan 4.320 nan 0.000 0.262 109 K C -1.563 175.050 176.600 0.021 0.000 1.052 109 K CA -0.624 55.678 56.287 0.025 0.000 0.946 109 K CB 0.291 32.803 32.500 0.020 0.000 1.220 109 K HN 0.160 8.426 8.250 0.026 0.000 0.450 110 L N 4.598 125.834 121.223 0.022 0.000 2.346 110 L HA 0.164 nan 4.340 nan 0.000 0.274 110 L C -0.849 176.032 176.870 0.017 0.000 1.007 110 L CA -0.665 54.186 54.840 0.019 0.000 0.818 110 L CB 2.244 44.314 42.059 0.017 0.000 1.284 110 L HN 0.090 8.335 8.230 0.025 0.000 0.424 111 D N 2.050 122.459 120.400 0.016 0.000 2.425 111 D HA 0.007 nan 4.640 nan 0.000 0.247 111 D C 1.003 177.311 176.300 0.014 0.000 1.147 111 D CA -0.151 53.858 54.000 0.014 0.000 0.879 111 D CB 1.241 42.049 40.800 0.013 0.000 1.179 111 D HN 0.108 8.488 8.370 0.016 0.000 0.456 112 K N 5.495 125.903 120.400 0.013 0.000 2.360 112 K HA -0.236 nan 4.320 nan 0.000 0.201 112 K C 2.003 178.610 176.600 0.011 0.000 1.046 112 K CA 2.194 58.488 56.287 0.013 0.000 0.945 112 K CB -0.231 32.276 32.500 0.012 0.000 0.750 112 K HN 0.412 8.669 8.250 0.013 0.000 0.464 113 R N -0.163 120.343 120.500 0.010 0.000 2.241 113 R HA -0.201 nan 4.340 nan 0.000 0.224 113 R C 1.586 177.891 176.300 0.008 0.000 1.101 113 R CA 2.357 58.462 56.100 0.008 0.000 0.995 113 R CB -0.089 30.215 30.300 0.007 0.000 0.870 113 R HN 0.066 8.686 8.270 0.010 -0.344 0.463 114 K N -2.545 117.861 120.400 0.010 0.000 2.361 114 K HA -0.024 nan 4.320 nan 0.000 0.196 114 K C -0.444 176.163 176.600 0.011 0.000 1.039 114 K CA 0.822 57.116 56.287 0.011 0.000 1.001 114 K CB 0.771 33.280 32.500 0.015 0.000 0.795 114 K HN -0.435 7.663 8.250 0.011 0.159 0.495 115 I N 1.477 122.053 120.570 0.011 0.000 2.311 115 I HA -0.133 nan 4.170 nan 0.000 0.297 115 I C -0.298 175.825 176.117 0.010 0.000 1.131 115 I CA -0.068 61.239 61.300 0.011 0.000 1.289 115 I CB -0.716 37.292 38.000 0.013 0.000 1.446 115 I HN -0.437 7.614 8.210 0.011 0.166 0.524 116 E N 8.281 128.487 120.200 0.009 0.000 2.975 116 E HA -0.207 nan 4.350 nan 0.000 0.301 116 E C -1.012 175.594 176.600 0.009 0.000 1.554 116 E CA -0.266 56.139 56.400 0.008 0.000 1.716 116 E CB -1.754 27.949 29.700 0.006 0.000 1.365 116 E HN 0.004 8.370 8.360 0.009 0.000 0.469 117 L N 0.246 121.475 121.223 0.011 0.000 2.367 117 L HA -0.080 nan 4.340 nan 0.000 0.275 117 L C -0.704 176.172 176.870 0.011 0.000 1.129 117 L CA 0.277 55.124 54.840 0.012 0.000 0.839 117 L CB 0.581 42.648 42.059 0.014 0.000 1.133 117 L HN -0.344 7.818 8.230 0.011 0.074 0.453 118 A N 5.912 128.739 122.820 0.011 0.000 2.353 118 A HA 0.023 nan 4.320 nan 0.000 0.218 118 A C -0.096 177.494 177.584 0.010 0.000 1.760 118 A CA 0.454 52.496 52.037 0.009 0.000 0.638 118 A CB 0.058 19.064 19.000 0.009 0.000 1.280 118 A HN 0.077 8.234 8.150 0.012 0.000 0.511 119 D N 0.368 120.775 120.400 0.011 0.000 2.308 119 D HA 0.025 nan 4.640 nan 0.000 0.251 119 D C -0.811 175.498 176.300 0.015 0.000 1.127 119 D CA -0.032 53.975 54.000 0.012 0.000 0.876 119 D CB 0.596 41.403 40.800 0.013 0.000 1.176 119 D HN -0.169 8.208 8.370 0.012 0.000 0.446 120 A N 2.655 125.484 122.820 0.015 0.000 2.566 120 A HA -0.103 nan 4.320 nan 0.000 0.245 120 A C 0.086 177.681 177.584 0.018 0.000 1.056 120 A CA 0.232 52.278 52.037 0.016 0.000 0.757 120 A CB 0.608 19.617 19.000 0.016 0.000 0.979 120 A HN 0.227 8.385 8.150 0.014 0.000 0.508 121 I N 2.541 123.122 120.570 0.018 0.000 2.742 121 I HA -0.221 nan 4.170 nan 0.000 0.287 121 I C 0.333 176.461 176.117 0.018 0.000 1.186 121 I CA 1.413 62.724 61.300 0.019 0.000 1.417 121 I CB 0.281 38.292 38.000 0.017 0.000 1.377 121 I HN -0.243 7.978 8.210 0.017 0.000 0.556 122 R N 5.731 126.243 120.500 0.021 0.000 2.690 122 R HA 0.151 nan 4.340 nan 0.000 0.419 122 R C -2.019 174.295 176.300 0.024 0.000 1.090 122 R CA -0.477 55.639 56.100 0.026 0.000 1.064 122 R CB 0.550 30.870 30.300 0.032 0.000 1.391 122 R HN 0.291 8.574 8.270 0.022 0.000 0.586 123 A N -1.482 121.346 122.820 0.015 0.000 2.589 123 A HA 0.280 nan 4.320 nan 0.000 0.296 123 A C -1.945 175.639 177.584 -0.000 0.000 1.062 123 A CA -0.555 51.488 52.037 0.010 0.000 0.686 123 A CB 2.712 21.724 19.000 0.020 0.000 1.282 123 A HN -0.603 7.554 8.150 0.012 0.000 0.404 124 L N 1.241 122.457 121.223 -0.011 0.000 2.461 124 L HA -0.016 nan 4.340 nan 0.000 0.272 124 L C 0.433 177.310 176.870 0.011 0.000 1.197 124 L CA 0.639 55.467 54.840 -0.020 0.000 0.836 124 L CB -0.229 41.811 42.059 -0.031 0.000 1.105 124 L HN 0.024 8.247 8.230 -0.011 0.000 0.477 125 G N 1.960 110.769 108.800 0.015 0.000 2.278 125 G HA2 -0.072 nan 3.960 nan 0.000 0.265 125 G HA3 -0.072 nan 3.960 nan 0.000 0.265 125 G C -2.755 172.126 174.900 -0.031 0.000 1.329 125 G CA -0.442 44.681 45.100 0.037 0.000 1.017 125 G HN 0.202 8.487 8.290 -0.008 0.000 0.472 126 Y N 0.580 120.893 120.300 0.022 0.000 2.377 126 Y HA 0.528 nan 4.550 nan 0.000 0.339 126 Y C -0.498 175.404 175.900 0.003 0.000 1.011 126 Y CA -1.035 57.055 58.100 -0.016 0.000 1.093 126 Y CB 2.096 40.489 38.460 -0.112 0.000 1.201 126 Y HN 0.125 8.568 8.280 0.272 0.000 0.455 127 T N 6.004 120.665 114.554 0.177 0.000 2.991 127 T HA 0.254 nan 4.350 nan 0.000 0.303 127 T C -1.412 173.339 174.700 0.085 0.000 1.015 127 T CA -0.531 61.630 62.100 0.103 0.000 1.007 127 T CB 2.174 71.085 68.868 0.071 0.000 1.034 127 T HN 0.824 9.070 8.240 0.188 0.107 0.446 128 N N 5.385 124.120 118.700 0.057 0.000 2.406 128 N HA 0.386 nan 4.740 nan 0.000 0.251 128 N C -0.892 174.635 175.510 0.028 0.000 1.069 128 N CA 0.174 53.246 53.050 0.037 0.000 0.947 128 N CB 0.266 38.764 38.487 0.018 0.000 1.111 128 N HN 0.300 8.710 8.380 0.050 0.000 0.497 129 V N 6.725 126.655 119.914 0.027 0.000 2.427 129 V HA 0.416 nan 4.120 nan 0.000 0.286 129 V C -2.102 174.000 176.094 0.013 0.000 1.034 129 V CA -3.010 59.302 62.300 0.020 0.000 0.893 129 V CB 1.926 33.762 31.823 0.022 0.000 0.982 129 V HN 0.735 8.848 8.190 0.030 0.095 0.452 130 P HA 0.463 nan 4.420 nan 0.000 0.278 130 P C -1.938 175.367 177.300 0.009 0.000 1.238 130 P CA -0.546 62.559 63.100 0.008 0.000 0.794 130 P CB 0.488 32.192 31.700 0.007 0.000 0.955 131 V N 1.353 121.272 119.914 0.009 0.000 2.483 131 V HA 0.260 nan 4.120 nan 0.000 0.297 131 V C -1.392 174.711 176.094 0.015 0.000 1.027 131 V CA -1.197 61.109 62.300 0.010 0.000 0.855 131 V CB 2.189 34.017 31.823 0.008 0.000 0.995 131 V HN 0.752 8.947 8.190 0.008 0.000 0.424 132 K N 7.258 127.667 120.400 0.015 0.000 2.184 132 K HA 0.336 nan 4.320 nan 0.000 0.259 132 K C -0.349 176.270 176.600 0.031 0.000 1.119 132 K CA -1.290 55.008 56.287 0.018 0.000 0.991 132 K CB -0.844 31.658 32.500 0.005 0.000 1.522 132 K HN 0.391 8.648 8.250 0.012 0.000 0.405 133 L N 2.283 123.537 121.223 0.051 0.000 2.313 133 L HA -0.137 nan 4.340 nan 0.000 0.214 133 L C -0.259 176.695 176.870 0.140 0.000 1.119 133 L CA 0.976 55.859 54.840 0.071 0.000 0.809 133 L CB 0.470 42.565 42.059 0.059 0.000 0.933 133 L HN -0.004 8.256 8.230 0.050 0.000 0.449 134 H N -3.268 115.801 119.070 -0.001 0.000 3.024 134 H HA 0.144 nan 4.556 nan 0.000 0.324 134 H C -2.112 173.215 175.328 -0.001 0.000 1.347 134 H CA -0.608 55.439 56.048 -0.001 0.000 1.182 134 H CB 1.910 31.671 29.762 -0.001 0.000 1.889 134 H HN -0.476 7.845 8.280 0.118 0.030 0.528 135 P HA -0.292 nan 4.420 nan 0.000 0.218 135 P C -0.502 176.643 177.300 -0.259 0.000 1.152 135 P CA 2.582 65.410 63.100 -0.453 0.000 0.857 135 P CB 0.291 31.675 31.700 -0.528 0.000 0.787 136 E N -5.720 114.368 120.200 -0.188 0.000 2.887 136 E HA 0.222 nan 4.350 nan 0.000 0.206 136 E C -0.900 175.819 176.600 0.198 0.000 0.983 136 E CA -1.142 55.308 56.400 0.082 0.000 1.141 136 E CB 0.678 30.440 29.700 0.103 0.000 1.061 136 E HN -0.509 7.492 8.360 -0.571 0.017 0.468 137 V N 2.226 122.272 119.914 0.219 0.000 2.462 137 V HA 0.204 nan 4.120 nan 0.000 0.288 137 V C -1.749 174.395 176.094 0.084 0.000 1.020 137 V CA -0.029 62.358 62.300 0.145 0.000 0.857 137 V CB 1.746 33.648 31.823 0.132 0.000 1.013 137 V HN 0.057 8.225 8.190 0.165 0.122 0.431 138 T N 7.547 122.129 114.554 0.047 0.000 2.841 138 T HA 0.647 nan 4.350 nan 0.000 0.283 138 T C -1.591 173.120 174.700 0.018 0.000 1.000 138 T CA -1.017 61.100 62.100 0.028 0.000 0.977 138 T CB 2.146 71.024 68.868 0.017 0.000 0.979 138 T HN 0.068 8.334 8.240 0.043 0.000 0.446 139 A N 5.466 128.294 122.820 0.012 0.000 2.384 139 A HA 0.683 nan 4.320 nan 0.000 0.312 139 A C -2.103 175.481 177.584 0.001 0.000 1.113 139 A CA -2.018 50.022 52.037 0.004 0.000 0.779 139 A CB 3.512 22.511 19.000 -0.001 0.000 1.307 139 A HN 0.659 8.711 8.150 0.014 0.106 0.436 140 T N 1.792 116.344 114.554 -0.003 0.000 2.743 140 T HA 0.400 nan 4.350 nan 0.000 0.292 140 T C -1.073 173.623 174.700 -0.006 0.000 0.972 140 T CA 0.228 62.327 62.100 -0.003 0.000 0.967 140 T CB -0.089 68.777 68.868 -0.004 0.000 0.926 140 T HN 0.107 8.629 8.240 -0.006 -0.286 0.459 141 L N 7.536 128.758 121.223 -0.001 0.000 2.264 141 L HA 0.315 nan 4.340 nan 0.000 0.289 141 L C -1.949 174.931 176.870 0.016 0.000 1.044 141 L CA -1.545 53.291 54.840 -0.005 0.000 0.807 141 L CB 2.577 44.633 42.059 -0.005 0.000 1.192 141 L HN 1.106 9.234 8.230 0.003 0.105 0.425 142 K N 6.716 127.129 120.400 0.022 0.000 2.276 142 K HA 0.336 nan 4.320 nan 0.000 0.285 142 K C -1.689 174.974 176.600 0.104 0.000 1.062 142 K CA -0.327 56.002 56.287 0.070 0.000 0.918 142 K CB 0.931 33.476 32.500 0.075 0.000 1.055 142 K HN 0.253 8.504 8.250 0.002 0.000 0.477 143 V N 6.755 126.742 119.914 0.121 0.000 2.435 143 V HA 0.515 nan 4.120 nan 0.000 0.290 143 V C -1.643 174.536 176.094 0.143 0.000 1.030 143 V CA -1.371 60.996 62.300 0.112 0.000 0.881 143 V CB 2.060 33.925 31.823 0.069 0.000 0.983 143 V HN 0.840 8.990 8.190 0.120 0.112 0.445 144 H N 8.139 127.175 119.070 -0.056 0.000 2.762 144 H HA 0.555 nan 4.556 nan 0.000 0.310 144 H C -1.804 173.388 175.328 -0.227 0.000 1.004 144 H CA -2.370 53.504 56.048 -0.290 0.000 1.267 144 H CB 1.184 30.722 29.762 -0.374 0.000 1.437 144 H HN 0.707 8.966 8.280 0.141 0.105 0.498 145 V N 8.961 128.836 119.914 -0.065 0.000 2.364 145 V HA 0.335 nan 4.120 nan 0.000 0.272 145 V C -1.146 174.784 176.094 -0.273 0.000 1.036 145 V CA -0.782 61.421 62.300 -0.162 0.000 0.880 145 V CB -0.260 31.519 31.823 -0.072 0.000 0.991 145 V HN 0.576 8.783 8.190 0.028 0.000 0.460 146 T N 4.469 118.805 114.554 -0.363 0.000 2.855 146 T HA 0.422 nan 4.350 nan 0.000 0.281 146 T C -1.484 173.097 174.700 -0.198 0.000 1.007 146 T CA -2.341 59.562 62.100 -0.330 0.000 1.009 146 T CB 2.063 70.686 68.868 -0.408 0.000 0.983 146 T HN 0.110 8.156 8.240 -0.324 0.000 0.455 147 E N 4.596 124.704 120.200 -0.153 0.000 2.324 147 E HA -0.071 nan 4.350 nan 0.000 0.271 147 E C -0.697 175.826 176.600 -0.128 0.000 1.028 147 E CA -0.057 56.259 56.400 -0.139 0.000 0.890 147 E CB 0.237 29.867 29.700 -0.116 0.000 1.004 147 E HN 0.372 8.649 8.360 -0.139 0.000 0.431 148 Q N 6.121 125.841 119.800 -0.133 0.000 2.527 148 Q HA 0.224 nan 4.340 nan 0.000 0.220 148 Q C -1.246 174.696 176.000 -0.097 0.000 1.014 148 Q CA -0.588 55.152 55.803 -0.106 0.000 0.978 148 Q CB 1.705 30.385 28.738 -0.097 0.000 1.245 148 Q HN 0.159 8.215 8.270 -0.155 0.120 0.513 149 K N 0.000 120.357 120.400 -0.071 0.000 2.780 149 K HA 0.000 nan 4.320 nan 0.000 0.191 149 K CA 0.000 56.255 56.287 -0.053 0.000 0.838 149 K CB 0.000 32.466 32.500 -0.057 0.000 1.064 149 K HN 0.000 8.212 8.250 -0.064 0.000 0.543