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 2zvn_1_C DATA FIRST_RESID 0 DATA SEQUENCE SMQIFVKTLT GKTITLEVEP SDTIENVKAK IQDKEGIPPD QQRLIFAGKQ DATA SEQUENCE LEDGRTLSDY NIQKESTLHL VLRLRGGMQI FVKTLTGKTI TLEVEPSDTI DATA SEQUENCE ENVKAKIQDK EGIPPDQQRL IFAGKQLEDG RTLSDYNIQK ESTLHLVLR 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.592 174.600 -0.013 0.000 1.055 0 S CA 0.000 58.191 58.200 -0.014 0.000 1.107 0 S CB 0.000 63.193 63.200 -0.011 0.000 0.593 1 M N 2.486 122.075 119.600 -0.019 0.000 2.578 1 M HA 0.523 5.004 4.480 0.002 0.000 0.276 1 M C -2.227 174.054 176.300 -0.033 0.000 1.245 1 M CA -0.289 55.001 55.300 -0.017 0.000 0.871 1 M CB 2.506 35.098 32.600 -0.014 0.000 1.722 1 M HN 0.717 nan 8.290 nan 0.000 0.473 2 Q N 2.617 122.398 119.800 -0.030 0.000 2.284 2 Q HA 0.666 5.007 4.340 0.002 0.000 0.269 2 Q C -2.207 173.758 176.000 -0.058 0.000 1.026 2 Q CA -0.548 55.211 55.803 -0.074 0.000 0.831 2 Q CB 2.386 31.062 28.738 -0.104 0.000 1.322 2 Q HN 0.668 nan 8.270 nan 0.000 0.419 3 I N 2.260 122.768 120.570 -0.104 0.000 2.934 3 I HA 0.489 4.660 4.170 0.002 0.000 0.306 3 I C -1.107 174.934 176.117 -0.126 0.000 1.110 3 I CA -0.431 60.864 61.300 -0.008 0.000 1.019 3 I CB 1.750 39.767 38.000 0.028 0.000 1.227 3 I HN 0.499 nan 8.210 nan 0.000 0.434 4 F N 3.165 123.110 119.950 -0.008 0.000 2.399 4 F HA 0.644 5.172 4.527 0.001 0.000 0.334 4 F C -0.101 175.681 175.800 -0.029 0.000 1.097 4 F CA -0.783 57.206 58.000 -0.019 0.000 1.076 4 F CB 1.490 40.474 39.000 -0.027 0.000 1.162 4 F HN -0.056 nan 8.300 nan 0.000 0.495 5 V N 2.559 122.552 119.914 0.131 0.000 2.407 5 V HA 0.462 4.583 4.120 0.002 0.000 0.291 5 V C -0.522 175.623 176.094 0.084 0.000 1.018 5 V CA -1.123 61.222 62.300 0.074 0.000 0.842 5 V CB 1.325 33.170 31.823 0.036 0.000 0.996 5 V HN 0.688 nan 8.190 nan 0.000 0.426 6 K N 2.955 123.395 120.400 0.067 0.000 2.376 6 K HA 0.618 4.939 4.320 0.002 0.000 0.257 6 K C 0.409 177.080 176.600 0.118 0.000 0.939 6 K CA -0.346 55.992 56.287 0.086 0.000 0.809 6 K CB 2.129 34.667 32.500 0.063 0.000 1.121 6 K HN 0.940 nan 8.250 nan 0.000 0.425 7 T N 0.386 114.994 114.554 0.089 0.000 2.801 7 T HA 0.176 4.527 4.350 0.002 0.000 0.324 7 T C 0.966 175.714 174.700 0.079 0.000 1.088 7 T CA -0.324 61.822 62.100 0.077 0.000 0.975 7 T CB 0.240 69.136 68.868 0.047 0.000 1.316 7 T HN 0.457 nan 8.240 nan 0.000 0.533 8 L N 0.841 122.092 121.223 0.046 0.000 2.653 8 L HA 0.246 4.587 4.340 0.002 0.000 0.231 8 L C 2.459 179.341 176.870 0.020 0.000 1.153 8 L CA 0.370 55.226 54.840 0.027 0.000 0.933 8 L CB -0.307 41.755 42.059 0.004 0.000 1.175 8 L HN 1.022 nan 8.230 nan 0.000 0.473 9 T N -4.945 109.624 114.554 0.026 0.000 3.040 9 T HA 0.344 4.695 4.350 0.002 0.000 0.252 9 T C 1.557 176.271 174.700 0.024 0.000 1.064 9 T CA 0.754 62.866 62.100 0.020 0.000 1.110 9 T CB 0.599 69.478 68.868 0.018 0.000 0.921 9 T HN 0.314 nan 8.240 nan 0.000 0.480 10 G N 0.935 109.756 108.800 0.035 0.000 2.380 10 G HA2 -0.156 3.805 3.960 0.002 0.000 0.197 10 G HA3 -0.156 3.805 3.960 0.002 0.000 0.197 10 G C 0.066 174.992 174.900 0.043 0.000 1.001 10 G CA -0.115 45.007 45.100 0.037 0.000 0.668 10 G HN 0.604 nan 8.290 nan 0.000 0.483 11 K N 2.269 122.693 120.400 0.040 0.000 2.511 11 K HA 0.349 4.670 4.320 0.002 0.000 0.280 11 K C -0.210 176.425 176.600 0.057 0.000 1.008 11 K CA 0.938 57.250 56.287 0.042 0.000 1.050 11 K CB 0.047 32.567 32.500 0.032 0.000 0.889 11 K HN 0.310 nan 8.250 nan 0.000 0.484 12 T N 4.714 119.310 114.554 0.069 0.000 2.942 12 T HA 0.725 5.076 4.350 0.002 0.000 0.289 12 T C -0.031 174.721 174.700 0.088 0.000 1.044 12 T CA -0.747 61.418 62.100 0.108 0.000 1.023 12 T CB 0.995 69.958 68.868 0.159 0.000 1.123 12 T HN 0.626 nan 8.240 nan 0.000 0.512 13 I N -1.138 119.484 120.570 0.086 0.000 3.093 13 I HA 0.708 4.879 4.170 0.002 0.000 0.308 13 I C -0.937 175.109 176.117 -0.119 0.000 1.303 13 I CA -1.272 60.026 61.300 -0.002 0.000 0.975 13 I CB 2.543 40.534 38.000 -0.015 0.000 1.286 13 I HN 0.644 nan 8.210 nan 0.000 0.459 14 T N 1.284 115.701 114.554 -0.228 0.000 2.840 14 T HA 0.747 5.098 4.350 0.002 0.000 0.287 14 T C -0.902 173.662 174.700 -0.228 0.000 0.991 14 T CA -0.590 61.269 62.100 -0.402 0.000 0.964 14 T CB 1.579 70.077 68.868 -0.616 0.000 0.954 14 T HN 0.403 nan 8.240 nan 0.000 0.438 15 L N 2.252 123.363 121.223 -0.188 0.000 2.317 15 L HA 0.592 4.933 4.340 0.002 0.000 0.281 15 L C 0.192 176.997 176.870 -0.108 0.000 1.024 15 L CA -0.624 54.148 54.840 -0.114 0.000 0.810 15 L CB 1.566 43.581 42.059 -0.074 0.000 1.240 15 L HN 0.753 nan 8.230 nan 0.000 0.427 16 E N 1.828 121.979 120.200 -0.081 0.000 2.130 16 E HA 0.531 4.882 4.350 0.002 0.000 0.284 16 E C -1.246 175.325 176.600 -0.048 0.000 1.018 16 E CA 0.051 56.412 56.400 -0.065 0.000 0.817 16 E CB 1.077 30.744 29.700 -0.055 0.000 1.078 16 E HN 0.352 nan 8.360 nan 0.000 0.396 17 V N 3.856 123.744 119.914 -0.043 0.000 3.049 17 V HA 0.337 4.458 4.120 0.002 0.000 0.309 17 V C -1.221 174.856 176.094 -0.029 0.000 1.148 17 V CA -0.854 61.426 62.300 -0.034 0.000 0.990 17 V CB 2.228 34.029 31.823 -0.035 0.000 1.039 17 V HN 0.603 nan 8.190 nan 0.000 0.430 18 E N 5.416 125.601 120.200 -0.025 0.000 2.290 18 E HA 0.246 4.597 4.350 0.002 0.000 0.277 18 E C -2.054 174.531 176.600 -0.024 0.000 1.035 18 E CA -2.164 54.223 56.400 -0.022 0.000 0.873 18 E CB 1.229 30.918 29.700 -0.019 0.000 1.029 18 E HN 0.448 nan 8.360 nan 0.000 0.419 19 P HA -0.083 nan 4.420 nan 0.000 0.245 19 P C -0.237 177.045 177.300 -0.030 0.000 1.203 19 P CA 1.041 64.126 63.100 -0.026 0.000 0.754 19 P CB 0.328 32.017 31.700 -0.019 0.000 0.896 20 S N -0.718 114.965 115.700 -0.028 0.000 2.607 20 S HA 0.129 4.600 4.470 0.002 0.000 0.196 20 S C -0.787 173.799 174.600 -0.025 0.000 0.911 20 S CA -0.488 57.694 58.200 -0.029 0.000 1.133 20 S CB -0.001 63.183 63.200 -0.027 0.000 1.612 20 S HN -0.024 nan 8.310 nan 0.000 0.437 21 D N 2.687 123.073 120.400 -0.023 0.000 2.192 21 D HA 0.388 5.029 4.640 0.002 0.000 0.246 21 D C 0.612 176.906 176.300 -0.010 0.000 1.042 21 D CA -0.128 53.862 54.000 -0.017 0.000 0.847 21 D CB 1.328 42.118 40.800 -0.017 0.000 1.186 21 D HN 0.355 nan 8.370 nan 0.000 0.461 22 T N -0.705 113.847 114.554 -0.004 0.000 2.855 22 T HA 0.002 4.353 4.350 0.002 0.000 0.322 22 T C 1.743 176.455 174.700 0.020 0.000 1.088 22 T CA -0.645 61.461 62.100 0.010 0.000 1.104 22 T CB 0.524 69.397 68.868 0.010 0.000 0.996 22 T HN 0.150 nan 8.240 nan 0.000 0.549 23 I N 1.887 122.483 120.570 0.044 0.000 2.208 23 I HA -0.178 3.993 4.170 0.002 0.000 0.245 23 I C 2.641 178.770 176.117 0.021 0.000 1.097 23 I CA 2.042 63.367 61.300 0.041 0.000 1.363 23 I CB -1.736 36.304 38.000 0.066 0.000 1.051 23 I HN 0.957 nan 8.210 nan 0.000 0.413 24 E N 0.524 120.736 120.200 0.020 0.000 2.204 24 E HA -0.193 4.158 4.350 0.002 0.000 0.194 24 E C 1.564 178.167 176.600 0.005 0.000 0.989 24 E CA 0.967 57.374 56.400 0.012 0.000 0.824 24 E CB -0.532 29.175 29.700 0.012 0.000 0.756 24 E HN 0.441 nan 8.360 nan 0.000 0.477 25 N N 0.636 119.338 118.700 0.003 0.000 2.609 25 N HA -0.049 4.692 4.740 0.002 0.000 0.190 25 N C 1.169 176.675 175.510 -0.007 0.000 1.157 25 N CA 0.768 53.816 53.050 -0.003 0.000 0.918 25 N CB 0.628 39.112 38.487 -0.005 0.000 0.978 25 N HN 0.201 nan 8.380 nan 0.000 0.448 26 V N -0.035 119.877 119.914 -0.004 0.000 2.743 26 V HA 0.013 4.134 4.120 0.002 0.000 0.237 26 V C 2.048 178.139 176.094 -0.006 0.000 1.113 26 V CA 0.301 62.596 62.300 -0.008 0.000 1.141 26 V CB -0.240 31.578 31.823 -0.008 0.000 0.873 26 V HN -0.013 nan 8.190 nan 0.000 0.486 27 K N 1.163 121.562 120.400 -0.000 0.000 2.077 27 K HA -0.279 4.042 4.320 0.002 0.000 0.213 27 K C 2.308 178.906 176.600 -0.003 0.000 1.051 27 K CA 1.947 58.234 56.287 0.001 0.000 0.929 27 K CB -0.585 31.917 32.500 0.004 0.000 0.715 27 K HN 0.466 nan 8.250 nan 0.000 0.451 28 A N 2.118 124.935 122.820 -0.004 0.000 1.884 28 A HA -0.268 4.053 4.320 0.002 0.000 0.219 28 A C 1.939 179.517 177.584 -0.009 0.000 1.197 28 A CA 1.962 53.996 52.037 -0.006 0.000 0.637 28 A CB -0.431 18.565 19.000 -0.006 0.000 0.827 28 A HN 0.183 nan 8.150 nan 0.000 0.450 29 K N -0.477 119.916 120.400 -0.012 0.000 2.152 29 K HA -0.110 4.211 4.320 0.002 0.000 0.206 29 K C 1.873 178.463 176.600 -0.017 0.000 1.048 29 K CA 1.485 57.762 56.287 -0.016 0.000 0.933 29 K CB -0.559 31.929 32.500 -0.021 0.000 0.721 29 K HN 0.669 nan 8.250 nan 0.000 0.447 30 I N 1.069 121.631 120.570 -0.012 0.000 2.252 30 I HA -0.282 3.889 4.170 0.002 0.000 0.245 30 I C 2.870 178.982 176.117 -0.009 0.000 1.102 30 I CA 1.149 62.443 61.300 -0.010 0.000 1.385 30 I CB -0.300 37.698 38.000 -0.003 0.000 1.064 30 I HN 0.236 nan 8.210 nan 0.000 0.414 31 Q N 0.920 120.715 119.800 -0.008 0.000 2.124 31 Q HA -0.242 4.099 4.340 0.002 0.000 0.202 31 Q C 1.645 177.638 176.000 -0.010 0.000 0.977 31 Q CA 1.775 57.572 55.803 -0.009 0.000 0.850 31 Q CB 0.068 28.801 28.738 -0.008 0.000 0.901 31 Q HN 0.466 nan 8.270 nan 0.000 0.429 32 D N 0.490 120.883 120.400 -0.012 0.000 2.088 32 D HA -0.196 4.445 4.640 0.002 0.000 0.191 32 D C 1.683 177.975 176.300 -0.015 0.000 0.992 32 D CA 1.449 55.441 54.000 -0.014 0.000 0.831 32 D CB -0.183 40.608 40.800 -0.016 0.000 0.973 32 D HN 0.232 nan 8.370 nan 0.000 0.447 33 K N 0.244 120.634 120.400 -0.017 0.000 2.025 33 K HA -0.110 4.211 4.320 0.002 0.000 0.207 33 K C 1.993 178.585 176.600 -0.014 0.000 1.049 33 K CA 1.049 57.325 56.287 -0.019 0.000 0.933 33 K CB 0.300 32.785 32.500 -0.025 0.000 0.714 33 K HN -0.033 nan 8.250 nan 0.000 0.438 34 E N -0.903 119.290 120.200 -0.011 0.000 2.042 34 E HA 0.014 4.365 4.350 0.002 0.000 0.189 34 E C 0.822 177.417 176.600 -0.008 0.000 0.974 34 E CA 1.199 57.594 56.400 -0.008 0.000 0.806 34 E CB 0.253 29.951 29.700 -0.004 0.000 0.769 34 E HN 0.516 nan 8.360 nan 0.000 0.451 35 G N 2.213 111.008 108.800 -0.008 0.000 2.288 35 G HA2 -0.184 3.777 3.960 0.002 0.000 0.205 35 G HA3 -0.184 3.777 3.960 0.002 0.000 0.205 35 G C 0.059 174.954 174.900 -0.009 0.000 1.071 35 G CA 0.329 45.424 45.100 -0.009 0.000 0.788 35 G HN 0.268 nan 8.290 nan 0.000 0.491 36 I N -2.392 118.173 120.570 -0.008 0.000 2.447 36 I HA 0.683 4.854 4.170 0.002 0.000 0.287 36 I C -2.584 173.528 176.117 -0.008 0.000 1.023 36 I CA -3.246 58.049 61.300 -0.008 0.000 1.083 36 I CB 2.216 40.213 38.000 -0.005 0.000 1.245 36 I HN -0.138 nan 8.210 nan 0.000 0.434 37 P HA 0.074 nan 4.420 nan 0.000 0.260 37 P C -2.079 175.216 177.300 -0.008 0.000 1.172 37 P CA -0.512 62.582 63.100 -0.011 0.000 0.760 37 P CB 0.131 31.821 31.700 -0.016 0.000 0.773 38 P HA -0.253 nan 4.420 nan 0.000 0.216 38 P C 1.114 178.413 177.300 -0.002 0.000 1.154 38 P CA 1.626 64.724 63.100 -0.003 0.000 0.865 38 P CB -0.240 31.458 31.700 -0.003 0.000 0.789 39 D N -0.123 120.275 120.400 -0.004 0.000 2.149 39 D HA -0.226 4.415 4.640 0.002 0.000 0.198 39 D C 1.496 177.794 176.300 -0.003 0.000 0.990 39 D CA 1.210 55.208 54.000 -0.003 0.000 0.839 39 D CB -1.039 39.758 40.800 -0.006 0.000 0.948 39 D HN 0.336 nan 8.370 nan 0.000 0.460 40 Q N 0.255 120.051 119.800 -0.006 0.000 2.515 40 Q HA 0.027 4.368 4.340 0.002 0.000 0.212 40 Q C 0.528 176.527 176.000 -0.001 0.000 0.970 40 Q CA 0.377 56.177 55.803 -0.006 0.000 0.941 40 Q CB 0.140 28.872 28.738 -0.009 0.000 0.998 40 Q HN 0.490 nan 8.270 nan 0.000 0.518 41 Q N 0.410 120.211 119.800 0.002 0.000 2.215 41 Q HA 0.473 4.814 4.340 0.002 0.000 0.256 41 Q C -0.455 175.550 176.000 0.008 0.000 0.972 41 Q CA -0.614 55.193 55.803 0.007 0.000 0.889 41 Q CB 1.428 30.170 28.738 0.007 0.000 1.281 41 Q HN -0.098 nan 8.270 nan 0.000 0.456 42 R N 1.768 122.276 120.500 0.013 0.000 2.549 42 R HA 0.376 4.717 4.340 0.002 0.000 0.291 42 R C -1.495 174.818 176.300 0.022 0.000 1.164 42 R CA -0.288 55.819 56.100 0.012 0.000 0.973 42 R CB 0.901 31.205 30.300 0.007 0.000 1.210 42 R HN 0.611 nan 8.270 nan 0.000 0.422 43 L N 4.399 125.635 121.223 0.021 0.000 2.307 43 L HA 0.577 4.918 4.340 0.002 0.000 0.282 43 L C 0.438 177.330 176.870 0.038 0.000 1.051 43 L CA -0.808 54.056 54.840 0.039 0.000 0.804 43 L CB 0.945 43.023 42.059 0.032 0.000 1.197 43 L HN 0.285 nan 8.230 nan 0.000 0.431 44 I N 1.672 122.297 120.570 0.092 0.000 2.910 44 I HA 0.584 4.755 4.170 0.002 0.000 0.310 44 I C -0.703 175.546 176.117 0.219 0.000 1.043 44 I CA -0.734 60.625 61.300 0.097 0.000 1.053 44 I CB 1.893 39.938 38.000 0.075 0.000 1.242 44 I HN 0.488 nan 8.210 nan 0.000 0.452 45 F N 1.669 121.602 119.950 -0.027 0.000 2.690 45 F HA 0.516 5.043 4.527 0.002 0.000 0.311 45 F C 0.409 176.198 175.800 -0.017 0.000 1.111 45 F CA 0.032 58.029 58.000 -0.005 0.000 1.003 45 F CB 1.439 40.411 39.000 -0.048 0.000 1.283 45 F HN 0.759 nan 8.300 nan 0.000 0.442 46 A N 2.791 125.224 122.820 -0.645 0.000 2.765 46 A HA 0.117 4.438 4.320 0.002 0.000 0.286 46 A C 1.796 179.310 177.584 -0.117 0.000 1.457 46 A CA 2.047 53.878 52.037 -0.343 0.000 0.899 46 A CB -2.280 16.674 19.000 -0.078 0.000 0.983 46 A HN 2.849 nan 8.150 nan 0.000 0.584 47 G N -2.136 106.605 108.800 -0.099 0.000 2.157 47 G HA2 -0.175 3.786 3.960 0.002 0.000 0.248 47 G HA3 -0.175 3.786 3.960 0.002 0.000 0.248 47 G C -0.091 174.788 174.900 -0.036 0.000 0.979 47 G CA 1.329 46.392 45.100 -0.061 0.000 0.650 47 G HN 2.095 nan 8.290 nan 0.000 0.529 48 K N -0.426 119.958 120.400 -0.027 0.000 2.375 48 K HA 0.692 5.013 4.320 0.002 0.000 0.249 48 K C -0.355 176.200 176.600 -0.074 0.000 0.942 48 K CA -1.083 55.181 56.287 -0.038 0.000 0.806 48 K CB 1.658 34.145 32.500 -0.021 0.000 1.227 48 K HN 0.075 nan 8.250 nan 0.000 0.430 49 Q N 2.804 122.565 119.800 -0.065 0.000 2.369 49 Q HA 0.170 4.511 4.340 0.002 0.000 0.247 49 Q C -0.415 175.516 176.000 -0.114 0.000 1.083 49 Q CA -0.261 55.504 55.803 -0.063 0.000 0.905 49 Q CB 0.381 29.103 28.738 -0.028 0.000 1.305 49 Q HN 0.432 nan 8.270 nan 0.000 0.465 50 L N 3.620 124.742 121.223 -0.169 0.000 2.513 50 L HA -0.007 4.334 4.340 0.002 0.000 0.272 50 L C 0.944 177.786 176.870 -0.047 0.000 1.187 50 L CA 0.245 54.938 54.840 -0.245 0.000 0.895 50 L CB -0.272 41.649 42.059 -0.229 0.000 1.147 50 L HN 0.565 nan 8.230 nan 0.000 0.483 51 E N 1.307 121.542 120.200 0.058 0.000 2.227 51 E HA 0.119 4.470 4.350 0.002 0.000 0.282 51 E C -0.431 176.232 176.600 0.105 0.000 1.015 51 E CA -0.768 55.689 56.400 0.095 0.000 0.823 51 E CB 1.252 31.028 29.700 0.126 0.000 1.081 51 E HN 0.501 nan 8.360 nan 0.000 0.396 52 D N 3.244 123.680 120.400 0.061 0.000 2.280 52 D HA -0.168 4.473 4.640 0.002 0.000 0.206 52 D C 1.672 178.003 176.300 0.051 0.000 0.988 52 D CA 1.772 55.801 54.000 0.048 0.000 0.886 52 D CB -0.130 40.688 40.800 0.030 0.000 0.914 52 D HN 0.744 nan 8.370 nan 0.000 0.473 53 G N 0.332 109.168 108.800 0.059 0.000 2.505 53 G HA2 -0.186 3.775 3.960 0.002 0.000 0.214 53 G HA3 -0.186 3.775 3.960 0.002 0.000 0.214 53 G C 0.769 175.688 174.900 0.032 0.000 1.237 53 G CA 0.033 45.157 45.100 0.041 0.000 0.802 53 G HN 0.189 nan 8.290 nan 0.000 0.549 54 R N 0.397 120.924 120.500 0.044 0.000 2.861 54 R HA 0.359 4.700 4.340 0.002 0.000 0.268 54 R C 0.813 177.119 176.300 0.009 0.000 1.027 54 R CA 0.632 56.717 56.100 -0.025 0.000 1.163 54 R CB 0.192 30.391 30.300 -0.167 0.000 1.060 54 R HN 0.460 nan 8.270 nan 0.000 0.483 55 T N -2.181 112.344 114.554 -0.048 0.000 2.893 55 T HA 0.263 4.614 4.350 0.002 0.000 0.279 55 T C 1.465 176.155 174.700 -0.017 0.000 0.991 55 T CA -0.924 61.163 62.100 -0.022 0.000 0.950 55 T CB 0.632 69.478 68.868 -0.038 0.000 1.223 55 T HN 0.425 nan 8.240 nan 0.000 0.585 56 L N 0.796 122.005 121.223 -0.023 0.000 2.046 56 L HA -0.087 4.254 4.340 0.002 0.000 0.208 56 L C 3.158 179.986 176.870 -0.070 0.000 1.077 56 L CA 1.797 56.609 54.840 -0.047 0.000 0.747 56 L CB -0.684 41.339 42.059 -0.060 0.000 0.896 56 L HN 0.938 nan 8.230 nan 0.000 0.432 57 S N -1.273 114.388 115.700 -0.065 0.000 2.442 57 S HA -0.168 4.303 4.470 0.002 0.000 0.236 57 S C 1.435 175.985 174.600 -0.084 0.000 1.007 57 S CA 1.134 59.296 58.200 -0.064 0.000 0.965 57 S CB -0.403 62.767 63.200 -0.050 0.000 0.773 57 S HN 0.389 nan 8.310 nan 0.000 0.504 58 D N 1.195 121.513 120.400 -0.136 0.000 2.097 58 D HA -0.039 4.602 4.640 0.002 0.000 0.197 58 D C 1.023 177.170 176.300 -0.254 0.000 0.984 58 D CA 1.180 55.037 54.000 -0.240 0.000 0.826 58 D CB -0.465 40.101 40.800 -0.390 0.000 0.973 58 D HN 0.621 nan 8.370 nan 0.000 0.460 59 Y N 0.387 120.646 120.300 -0.068 0.000 2.470 59 Y HA 0.080 4.631 4.550 0.001 0.000 0.302 59 Y C 0.681 176.521 175.900 -0.100 0.000 1.194 59 Y CA -0.363 57.702 58.100 -0.059 0.000 1.271 59 Y CB -0.038 38.365 38.460 -0.095 0.000 1.092 59 Y HN -0.130 nan 8.280 nan 0.000 0.513 60 N N 0.502 119.207 118.700 0.009 0.000 2.776 60 N HA -0.215 4.526 4.740 0.002 0.000 0.250 60 N C -0.739 174.742 175.510 -0.048 0.000 1.112 60 N CA 0.284 53.348 53.050 0.023 0.000 0.733 60 N CB -1.373 37.193 38.487 0.131 0.000 1.097 60 N HN 0.265 nan 8.380 nan 0.000 0.558 61 I N 1.621 122.055 120.570 -0.227 0.000 2.618 61 I HA 0.006 4.177 4.170 0.002 0.000 0.284 61 I C 1.293 177.368 176.117 -0.071 0.000 1.146 61 I CA 0.832 61.964 61.300 -0.280 0.000 1.425 61 I CB 0.644 38.417 38.000 -0.378 0.000 1.383 61 I HN 0.122 nan 8.210 nan 0.000 0.562 62 Q N 3.506 123.313 119.800 0.011 0.000 2.814 62 Q HA 0.439 4.780 4.340 0.002 0.000 0.283 62 Q C -0.502 175.529 176.000 0.051 0.000 1.071 62 Q CA -1.345 54.482 55.803 0.040 0.000 0.849 62 Q CB 1.128 29.909 28.738 0.071 0.000 1.437 62 Q HN 0.293 nan 8.270 nan 0.000 0.492 63 K N 1.299 121.729 120.400 0.051 0.000 2.414 63 K HA -0.087 4.234 4.320 0.002 0.000 0.272 63 K C -0.246 176.416 176.600 0.103 0.000 0.993 63 K CA 0.627 56.950 56.287 0.061 0.000 0.964 63 K CB 0.275 32.803 32.500 0.047 0.000 0.925 63 K HN 0.516 nan 8.250 nan 0.000 0.487 64 E N -0.195 120.092 120.200 0.145 0.000 3.313 64 E HA -0.280 4.071 4.350 0.002 0.000 0.283 64 E C -0.183 176.584 176.600 0.279 0.000 0.941 64 E CA 1.211 57.775 56.400 0.273 0.000 0.907 64 E CB -2.110 27.717 29.700 0.212 0.000 1.458 64 E HN 0.588 nan 8.360 nan 0.000 0.463 65 S N 0.051 115.877 115.700 0.210 0.000 2.587 65 S HA 0.168 4.639 4.470 0.002 0.000 0.260 65 S C 0.306 175.047 174.600 0.236 0.000 1.353 65 S CA 0.813 59.137 58.200 0.208 0.000 0.995 65 S CB 1.155 64.491 63.200 0.226 0.000 0.912 65 S HN 0.305 nan 8.310 nan 0.000 0.568 66 T N 3.955 118.617 114.554 0.180 0.000 2.893 66 T HA 0.498 4.849 4.350 0.002 0.000 0.324 66 T C -0.828 173.888 174.700 0.027 0.000 1.082 66 T CA -0.655 61.476 62.100 0.052 0.000 0.983 66 T CB -0.370 68.430 68.868 -0.114 0.000 1.005 66 T HN 0.490 nan 8.240 nan 0.000 0.475 67 L N 5.775 127.031 121.223 0.055 0.000 2.307 67 L HA 0.536 4.877 4.340 0.002 0.000 0.284 67 L C 0.465 177.289 176.870 -0.076 0.000 1.023 67 L CA -1.120 53.773 54.840 0.088 0.000 0.810 67 L CB 1.231 43.368 42.059 0.131 0.000 1.231 67 L HN 0.614 nan 8.230 nan 0.000 0.423 68 H N 3.409 122.545 119.070 0.111 0.000 2.505 68 H HA 0.462 5.019 4.556 0.002 0.000 0.355 68 H C -0.760 174.597 175.328 0.048 0.000 1.179 68 H CA -0.482 55.601 56.048 0.059 0.000 1.343 68 H CB 2.373 32.150 29.762 0.025 0.000 1.501 68 H HN 0.232 nan 8.280 nan 0.000 0.569 69 L N 2.209 123.538 121.223 0.175 0.000 2.439 69 L HA 0.353 4.694 4.340 0.002 0.000 0.270 69 L C -1.536 175.375 176.870 0.068 0.000 0.972 69 L CA -0.563 54.334 54.840 0.095 0.000 0.836 69 L CB 1.480 43.581 42.059 0.069 0.000 1.255 69 L HN 0.253 nan 8.230 nan 0.000 0.404 70 V N 5.649 125.590 119.914 0.044 0.000 2.495 70 V HA 0.514 4.635 4.120 0.002 0.000 0.298 70 V C -0.299 175.805 176.094 0.016 0.000 1.031 70 V CA -0.599 61.716 62.300 0.024 0.000 0.871 70 V CB 1.579 33.409 31.823 0.012 0.000 0.988 70 V HN 0.601 nan 8.190 nan 0.000 0.432 71 L N 5.249 126.479 121.223 0.011 0.000 2.312 71 L HA 0.535 4.876 4.340 0.002 0.000 0.281 71 L C 0.576 177.446 176.870 0.000 0.000 1.070 71 L CA 0.238 55.081 54.840 0.005 0.000 0.805 71 L CB 1.085 43.146 42.059 0.004 0.000 1.174 71 L HN 0.576 nan 8.230 nan 0.000 0.434 72 R N 2.437 122.935 120.500 -0.002 0.000 2.546 72 R HA 0.404 4.745 4.340 0.002 0.000 0.266 72 R C 0.864 177.159 176.300 -0.008 0.000 1.086 72 R CA -0.623 55.474 56.100 -0.005 0.000 1.160 72 R CB 0.650 30.947 30.300 -0.005 0.000 1.138 72 R HN 0.551 nan 8.270 nan 0.000 0.567 73 L N 0.233 121.450 121.223 -0.009 0.000 2.249 73 L HA 0.181 4.522 4.340 0.002 0.000 0.207 73 L C 0.983 177.842 176.870 -0.019 0.000 1.090 73 L CA 0.767 55.600 54.840 -0.013 0.000 0.802 73 L CB -0.167 41.886 42.059 -0.010 0.000 0.947 73 L HN 0.318 nan 8.230 nan 0.000 0.453 74 R N 0.135 120.626 120.500 -0.016 0.000 2.596 74 R HA 0.545 4.886 4.340 0.002 0.000 0.267 74 R C -0.103 176.185 176.300 -0.021 0.000 1.026 74 R CA -0.070 56.018 56.100 -0.020 0.000 1.087 74 R CB 1.275 31.567 30.300 -0.013 0.000 1.132 74 R HN 0.060 nan 8.270 nan 0.000 0.531 75 G N -0.053 108.731 108.800 -0.027 0.000 3.948 75 G HA2 0.390 4.351 3.960 0.002 0.000 0.300 75 G HA3 0.390 4.351 3.960 0.002 0.000 0.300 75 G C 0.572 175.458 174.900 -0.024 0.000 1.318 75 G CA 0.075 45.160 45.100 -0.024 0.000 0.768 75 G HN 0.828 nan 8.290 nan 0.000 0.504 76 G N 1.684 110.475 108.800 -0.015 0.000 5.001 76 G HA2 -0.397 3.564 3.960 0.002 0.000 0.306 76 G HA3 -0.397 3.564 3.960 0.002 0.000 0.306 76 G C 0.773 175.667 174.900 -0.011 0.000 1.491 76 G CA 1.354 46.449 45.100 -0.009 0.000 1.324 76 G HN 1.226 nan 8.290 nan 0.000 0.829 77 M N 1.444 121.031 119.600 -0.021 0.000 2.205 77 M HA 0.712 5.193 4.480 0.002 0.000 0.344 77 M C -0.840 175.427 176.300 -0.055 0.000 1.085 77 M CA -0.504 54.781 55.300 -0.025 0.000 1.001 77 M CB 1.572 34.159 32.600 -0.021 0.000 1.626 77 M HN 0.428 nan 8.290 nan 0.000 0.442 78 Q N 4.836 124.594 119.800 -0.069 0.000 2.377 78 Q HA 0.752 5.093 4.340 0.002 0.000 0.271 78 Q C -0.916 174.980 176.000 -0.173 0.000 1.077 78 Q CA -0.617 55.089 55.803 -0.162 0.000 0.820 78 Q CB 2.821 31.414 28.738 -0.241 0.000 1.347 78 Q HN 0.812 nan 8.270 nan 0.000 0.444 79 I N -2.944 117.476 120.570 -0.251 0.000 3.170 79 I HA 0.724 4.895 4.170 0.002 0.000 0.312 79 I C -1.099 174.792 176.117 -0.376 0.000 1.085 79 I CA -1.182 60.027 61.300 -0.153 0.000 0.999 79 I CB 1.587 39.550 38.000 -0.062 0.000 1.233 79 I HN 0.366 nan 8.210 nan 0.000 0.467 80 F N 1.120 121.056 119.950 -0.023 0.000 2.577 80 F HA 0.780 5.307 4.527 0.001 0.000 0.318 80 F C -0.376 175.388 175.800 -0.060 0.000 1.065 80 F CA -0.845 57.133 58.000 -0.037 0.000 0.929 80 F CB 2.276 41.254 39.000 -0.036 0.000 1.237 80 F HN 0.114 nan 8.300 nan 0.000 0.468 81 V N 1.609 121.594 119.914 0.118 0.000 2.760 81 V HA 0.410 4.531 4.120 0.002 0.000 0.309 81 V C -0.870 175.213 176.094 -0.018 0.000 1.077 81 V CA -1.260 61.047 62.300 0.012 0.000 0.910 81 V CB 2.172 33.990 31.823 -0.007 0.000 1.008 81 V HN 0.644 nan 8.190 nan 0.000 0.424 82 K N 2.860 123.189 120.400 -0.118 0.000 2.316 82 K HA 0.539 4.860 4.320 0.002 0.000 0.267 82 K C 0.260 176.837 176.600 -0.038 0.000 1.025 82 K CA -0.317 55.901 56.287 -0.115 0.000 0.896 82 K CB 1.243 33.575 32.500 -0.281 0.000 1.124 82 K HN 0.965 nan 8.250 nan 0.000 0.451 83 T N 0.567 115.117 114.554 -0.007 0.000 2.754 83 T HA 0.149 4.500 4.350 0.002 0.000 0.286 83 T C 1.503 176.218 174.700 0.024 0.000 0.997 83 T CA -0.663 61.443 62.100 0.011 0.000 0.982 83 T CB 0.533 69.406 68.868 0.009 0.000 1.027 83 T HN 0.581 nan 8.240 nan 0.000 0.529 84 L N 0.959 122.198 121.223 0.027 0.000 2.549 84 L HA -0.021 4.320 4.340 0.002 0.000 0.230 84 L C 2.671 179.557 176.870 0.027 0.000 1.162 84 L CA 1.330 56.189 54.840 0.032 0.000 0.834 84 L CB -0.840 41.235 42.059 0.026 0.000 0.947 84 L HN 1.003 nan 8.230 nan 0.000 0.452 85 T N -5.359 109.208 114.554 0.021 0.000 3.044 85 T HA 0.281 4.632 4.350 0.002 0.000 0.250 85 T C 1.445 176.156 174.700 0.018 0.000 1.081 85 T CA 0.506 62.616 62.100 0.018 0.000 1.040 85 T CB 0.902 69.778 68.868 0.013 0.000 0.962 85 T HN 0.382 nan 8.240 nan 0.000 0.506 86 G N 1.462 110.274 108.800 0.021 0.000 2.201 86 G HA2 -0.228 3.733 3.960 0.002 0.000 0.212 86 G HA3 -0.228 3.733 3.960 0.002 0.000 0.212 86 G C 0.005 174.910 174.900 0.009 0.000 0.994 86 G CA -0.018 45.093 45.100 0.018 0.000 0.644 86 G HN 0.793 nan 8.290 nan 0.000 0.508 87 K N 1.431 121.837 120.400 0.011 0.000 2.436 87 K HA 0.418 4.739 4.320 0.002 0.000 0.275 87 K C -0.388 176.221 176.600 0.014 0.000 0.999 87 K CA 0.816 57.110 56.287 0.013 0.000 0.980 87 K CB 0.169 32.677 32.500 0.013 0.000 0.919 87 K HN 0.114 nan 8.250 nan 0.000 0.484 88 T N 5.419 119.992 114.554 0.031 0.000 2.807 88 T HA 0.501 4.852 4.350 0.002 0.000 0.279 88 T C -0.326 174.434 174.700 0.100 0.000 0.993 88 T CA -0.760 61.379 62.100 0.066 0.000 0.970 88 T CB 0.511 69.419 68.868 0.067 0.000 0.950 88 T HN 0.618 nan 8.240 nan 0.000 0.441 89 I N -0.244 120.393 120.570 0.112 0.000 2.865 89 I HA 0.781 4.952 4.170 0.002 0.000 0.302 89 I C -0.250 175.852 176.117 -0.026 0.000 1.140 89 I CA -1.127 60.203 61.300 0.049 0.000 1.021 89 I CB 2.573 40.575 38.000 0.003 0.000 1.233 89 I HN 0.588 nan 8.210 nan 0.000 0.427 90 T N 2.719 117.182 114.554 -0.152 0.000 2.824 90 T HA 0.746 5.097 4.350 0.002 0.000 0.280 90 T C -0.659 173.879 174.700 -0.269 0.000 0.995 90 T CA -0.634 61.212 62.100 -0.423 0.000 1.009 90 T CB 1.564 70.149 68.868 -0.471 0.000 0.955 90 T HN 0.399 nan 8.240 nan 0.000 0.452 91 L N 2.588 123.638 121.223 -0.289 0.000 2.346 91 L HA 0.468 4.809 4.340 0.002 0.000 0.276 91 L C 0.178 176.943 176.870 -0.174 0.000 1.006 91 L CA -0.660 54.073 54.840 -0.178 0.000 0.817 91 L CB 1.742 43.720 42.059 -0.134 0.000 1.272 91 L HN 0.702 nan 8.230 nan 0.000 0.421 92 E N 3.327 123.454 120.200 -0.121 0.000 2.105 92 E HA 0.449 4.800 4.350 0.002 0.000 0.285 92 E C -0.195 176.358 176.600 -0.077 0.000 1.055 92 E CA -0.068 56.274 56.400 -0.097 0.000 0.843 92 E CB 1.671 31.328 29.700 -0.072 0.000 1.067 92 E HN 0.439 nan 8.360 nan 0.000 0.398 93 V N 0.024 119.892 119.914 -0.075 0.000 3.119 93 V HA 0.654 4.775 4.120 0.002 0.000 0.309 93 V C -0.331 175.736 176.094 -0.045 0.000 1.304 93 V CA -0.842 61.422 62.300 -0.060 0.000 1.057 93 V CB 2.220 34.001 31.823 -0.070 0.000 1.150 93 V HN 0.523 nan 8.190 nan 0.000 0.474 94 E N -0.574 119.603 120.200 -0.038 0.000 2.433 94 E HA 0.427 4.778 4.350 0.002 0.000 0.278 94 E C -2.528 174.056 176.600 -0.026 0.000 0.976 94 E CA -1.603 54.781 56.400 -0.027 0.000 0.793 94 E CB 2.694 32.382 29.700 -0.021 0.000 1.311 94 E HN 0.470 nan 8.360 nan 0.000 0.460 95 P HA -0.185 nan 4.420 nan 0.000 0.217 95 P C 1.328 178.622 177.300 -0.010 0.000 1.150 95 P CA 1.420 64.511 63.100 -0.015 0.000 0.832 95 P CB 0.166 31.861 31.700 -0.008 0.000 0.787 96 S N -1.417 114.277 115.700 -0.009 0.000 2.382 96 S HA -0.130 4.341 4.470 0.002 0.000 0.228 96 S C 0.736 175.333 174.600 -0.005 0.000 1.027 96 S CA 0.716 58.913 58.200 -0.006 0.000 0.991 96 S CB -1.595 61.601 63.200 -0.007 0.000 0.823 96 S HN 0.056 nan 8.310 nan 0.000 0.469 97 D N 3.014 123.407 120.400 -0.012 0.000 2.661 97 D HA 0.114 4.755 4.640 0.002 0.000 0.244 97 D C 0.448 176.744 176.300 -0.006 0.000 1.196 97 D CA 0.706 54.697 54.000 -0.014 0.000 0.881 97 D CB 0.280 41.064 40.800 -0.026 0.000 1.141 97 D HN 0.411 nan 8.370 nan 0.000 0.530 98 T N 2.069 116.624 114.554 0.002 0.000 2.766 98 T HA 0.037 4.388 4.350 0.002 0.000 0.295 98 T C 1.771 176.474 174.700 0.005 0.000 1.024 98 T CA -0.899 61.211 62.100 0.016 0.000 1.018 98 T CB 0.445 69.324 68.868 0.018 0.000 1.002 98 T HN 0.176 nan 8.240 nan 0.000 0.532 99 I N 1.679 122.259 120.570 0.017 0.000 2.850 99 I HA -0.044 4.127 4.170 0.002 0.000 0.266 99 I C 2.308 178.417 176.117 -0.012 0.000 1.257 99 I CA 0.857 62.150 61.300 -0.013 0.000 1.465 99 I CB -1.451 36.541 38.000 -0.014 0.000 1.091 99 I HN 0.685 nan 8.210 nan 0.000 0.467 100 E N 1.504 121.704 120.200 -0.001 0.000 2.013 100 E HA -0.210 4.141 4.350 0.002 0.000 0.202 100 E C 1.824 178.417 176.600 -0.012 0.000 1.018 100 E CA 1.216 57.614 56.400 -0.004 0.000 0.834 100 E CB -0.559 29.142 29.700 0.000 0.000 0.770 100 E HN 0.559 nan 8.360 nan 0.000 0.459 101 N N 0.767 119.458 118.700 -0.014 0.000 2.060 101 N HA -0.162 4.579 4.740 0.002 0.000 0.195 101 N C 2.143 177.636 175.510 -0.028 0.000 1.028 101 N CA 1.700 54.738 53.050 -0.021 0.000 0.861 101 N CB -0.512 37.962 38.487 -0.022 0.000 1.029 101 N HN 0.003 nan 8.380 nan 0.000 0.428 102 V N 2.857 122.750 119.914 -0.035 0.000 2.214 102 V HA -0.298 3.823 4.120 0.002 0.000 0.244 102 V C 2.548 178.620 176.094 -0.038 0.000 1.045 102 V CA 2.361 64.634 62.300 -0.046 0.000 0.993 102 V CB -0.806 30.980 31.823 -0.061 0.000 0.633 102 V HN 0.483 nan 8.190 nan 0.000 0.449 103 K N 1.562 121.942 120.400 -0.033 0.000 2.228 103 K HA -0.193 4.128 4.320 0.002 0.000 0.205 103 K C 2.028 178.616 176.600 -0.020 0.000 1.045 103 K CA 1.940 58.213 56.287 -0.024 0.000 0.931 103 K CB -0.601 31.888 32.500 -0.018 0.000 0.727 103 K HN 0.412 nan 8.250 nan 0.000 0.458 104 A N 2.171 124.979 122.820 -0.020 0.000 1.854 104 A HA -0.091 4.230 4.320 0.002 0.000 0.214 104 A C 1.947 179.519 177.584 -0.021 0.000 1.192 104 A CA 1.387 53.414 52.037 -0.017 0.000 0.611 104 A CB -0.338 18.652 19.000 -0.016 0.000 0.832 104 A HN 0.322 nan 8.150 nan 0.000 0.442 105 K N -0.312 120.071 120.400 -0.027 0.000 2.211 105 K HA -0.072 4.249 4.320 0.002 0.000 0.204 105 K C 1.636 178.217 176.600 -0.032 0.000 1.047 105 K CA 1.292 57.560 56.287 -0.032 0.000 0.935 105 K CB -0.394 32.081 32.500 -0.043 0.000 0.728 105 K HN 0.545 nan 8.250 nan 0.000 0.452 106 I N 1.758 122.310 120.570 -0.030 0.000 2.394 106 I HA -0.303 3.868 4.170 0.002 0.000 0.251 106 I C 2.845 178.952 176.117 -0.018 0.000 1.136 106 I CA 1.223 62.508 61.300 -0.025 0.000 1.425 106 I CB -0.283 37.704 38.000 -0.022 0.000 1.079 106 I HN 0.294 nan 8.210 nan 0.000 0.425 107 Q N 0.431 120.222 119.800 -0.015 0.000 2.172 107 Q HA -0.239 4.102 4.340 0.002 0.000 0.200 107 Q C 1.665 177.658 176.000 -0.012 0.000 0.964 107 Q CA 1.415 57.212 55.803 -0.011 0.000 0.855 107 Q CB -0.383 28.349 28.738 -0.009 0.000 0.918 107 Q HN 0.386 nan 8.270 nan 0.000 0.444 108 D N 0.823 121.215 120.400 -0.015 0.000 2.265 108 D HA -0.126 4.515 4.640 0.002 0.000 0.208 108 D C 1.226 177.517 176.300 -0.015 0.000 0.977 108 D CA 1.027 55.018 54.000 -0.015 0.000 0.871 108 D CB 0.316 41.105 40.800 -0.019 0.000 0.925 108 D HN 0.398 nan 8.370 nan 0.000 0.485 109 K N -0.485 119.905 120.400 -0.016 0.000 2.309 109 K HA 0.070 4.391 4.320 0.002 0.000 0.210 109 K C 1.820 178.414 176.600 -0.009 0.000 1.114 109 K CA -0.029 56.250 56.287 -0.014 0.000 0.912 109 K CB 0.301 32.790 32.500 -0.019 0.000 1.198 109 K HN -0.134 nan 8.250 nan 0.000 0.471 110 E N 0.082 120.277 120.200 -0.009 0.000 2.318 110 E HA 0.023 4.374 4.350 0.002 0.000 0.193 110 E C 1.364 177.962 176.600 -0.004 0.000 0.998 110 E CA 0.908 57.306 56.400 -0.005 0.000 0.859 110 E CB 0.480 30.177 29.700 -0.004 0.000 0.812 110 E HN 0.568 nan 8.360 nan 0.000 0.492 111 G N 1.742 110.539 108.800 -0.005 0.000 2.347 111 G HA2 -0.340 3.621 3.960 0.002 0.000 0.247 111 G HA3 -0.340 3.621 3.960 0.002 0.000 0.247 111 G C 0.604 175.502 174.900 -0.003 0.000 1.037 111 G CA 0.348 45.446 45.100 -0.004 0.000 0.622 111 G HN 0.325 nan 8.290 nan 0.000 0.521 112 I N 4.206 124.775 120.570 -0.002 0.000 3.192 112 I HA 0.041 4.212 4.170 0.002 0.000 0.314 112 I C -1.316 174.800 176.117 -0.002 0.000 1.243 112 I CA -0.423 60.877 61.300 -0.000 0.000 1.404 112 I CB 0.044 38.044 38.000 0.001 0.000 1.374 112 I HN 0.111 nan 8.210 nan 0.000 0.522 113 P HA 0.155 nan 4.420 nan 0.000 0.276 113 P C -2.167 175.133 177.300 -0.001 0.000 1.230 113 P CA -1.769 61.331 63.100 -0.001 0.000 0.776 113 P CB 0.436 32.136 31.700 0.000 0.000 0.888 114 P HA -0.239 nan 4.420 nan 0.000 0.222 114 P C 1.091 178.391 177.300 0.001 0.000 1.139 114 P CA 1.368 64.467 63.100 -0.002 0.000 0.790 114 P CB -0.046 31.652 31.700 -0.003 0.000 0.757 115 D N 0.415 120.816 120.400 0.002 0.000 2.081 115 D HA -0.181 4.460 4.640 0.002 0.000 0.194 115 D C 1.469 177.772 176.300 0.005 0.000 0.986 115 D CA 1.331 55.333 54.000 0.003 0.000 0.837 115 D CB -0.584 40.218 40.800 0.003 0.000 0.985 115 D HN 0.112 nan 8.370 nan 0.000 0.448 116 Q N 0.601 120.404 119.800 0.005 0.000 2.244 116 Q HA 0.076 4.417 4.340 0.002 0.000 0.239 116 Q C -0.372 175.632 176.000 0.008 0.000 0.890 116 Q CA -0.097 55.710 55.803 0.007 0.000 0.964 116 Q CB -0.211 28.531 28.738 0.007 0.000 1.076 116 Q HN 0.473 nan 8.270 nan 0.000 0.447 117 Q N 1.031 120.835 119.800 0.006 0.000 2.259 117 Q HA 0.440 4.781 4.340 0.002 0.000 0.246 117 Q C -0.641 175.364 176.000 0.008 0.000 0.920 117 Q CA -0.350 55.457 55.803 0.006 0.000 0.895 117 Q CB 1.344 30.082 28.738 0.001 0.000 1.220 117 Q HN 0.072 nan 8.270 nan 0.000 0.439 118 R N 2.717 123.225 120.500 0.012 0.000 2.549 118 R HA 0.350 4.691 4.340 0.002 0.000 0.291 118 R C -1.924 174.390 176.300 0.023 0.000 1.164 118 R CA -0.318 55.791 56.100 0.016 0.000 0.973 118 R CB 0.702 31.014 30.300 0.020 0.000 1.210 118 R HN 0.641 nan 8.270 nan 0.000 0.422 119 L N 5.564 126.793 121.223 0.010 0.000 2.280 119 L HA 0.518 4.859 4.340 0.002 0.000 0.287 119 L C -0.267 176.622 176.870 0.032 0.000 1.023 119 L CA -0.893 53.957 54.840 0.018 0.000 0.819 119 L CB 1.446 43.488 42.059 -0.030 0.000 1.212 119 L HN 0.405 nan 8.230 nan 0.000 0.420 120 I N 4.330 124.955 120.570 0.092 0.000 2.354 120 I HA 0.239 4.410 4.170 0.002 0.000 0.286 120 I C -0.565 175.663 176.117 0.186 0.000 1.007 120 I CA -0.047 61.311 61.300 0.097 0.000 1.167 120 I CB 1.097 39.128 38.000 0.052 0.000 1.320 120 I HN 0.260 nan 8.210 nan 0.000 0.458 121 F N 7.384 127.335 119.950 0.000 0.000 2.347 121 F HA 0.675 5.203 4.527 0.001 0.000 0.366 121 F C 0.876 176.701 175.800 0.042 0.000 1.107 121 F CA -0.953 57.065 58.000 0.030 0.000 1.058 121 F CB 0.809 39.798 39.000 -0.018 0.000 1.236 121 F HN 0.705 nan 8.300 nan 0.000 0.456 122 A N 4.525 127.041 122.820 -0.506 0.000 2.466 122 A HA 0.115 4.436 4.320 0.002 0.000 0.295 122 A C 1.719 179.166 177.584 -0.228 0.000 1.465 122 A CA 1.439 53.204 52.037 -0.454 0.000 0.744 122 A CB -2.006 16.564 19.000 -0.716 0.000 1.098 122 A HN 2.611 nan 8.150 nan 0.000 0.402 123 G N -0.870 107.845 108.800 -0.141 0.000 2.458 123 G HA2 -0.348 3.613 3.960 0.002 0.000 0.237 123 G HA3 -0.348 3.613 3.960 0.002 0.000 0.237 123 G C 0.416 175.307 174.900 -0.016 0.000 1.113 123 G CA 1.063 46.117 45.100 -0.077 0.000 0.655 123 G HN 1.199 nan 8.290 nan 0.000 0.513 124 K N 1.294 121.707 120.400 0.021 0.000 2.326 124 K HA 0.296 4.617 4.320 0.002 0.000 0.275 124 K C 0.408 177.064 176.600 0.094 0.000 1.018 124 K CA -0.126 56.219 56.287 0.097 0.000 0.962 124 K CB 0.766 33.389 32.500 0.205 0.000 0.953 124 K HN 0.391 nan 8.250 nan 0.000 0.475 125 Q N 4.907 124.761 119.800 0.090 0.000 2.406 125 Q HA 0.148 4.489 4.340 0.002 0.000 0.242 125 Q C -0.591 175.442 176.000 0.056 0.000 1.036 125 Q CA -0.404 55.433 55.803 0.058 0.000 0.904 125 Q CB 0.366 29.135 28.738 0.050 0.000 1.244 125 Q HN 0.484 nan 8.270 nan 0.000 0.478 126 L N 2.120 123.292 121.223 -0.086 0.000 2.482 126 L HA 0.190 4.531 4.340 0.002 0.000 0.273 126 L C 0.252 177.087 176.870 -0.059 0.000 1.228 126 L CA 0.154 54.791 54.840 -0.339 0.000 0.827 126 L CB 0.063 41.762 42.059 -0.601 0.000 1.099 126 L HN 0.581 nan 8.230 nan 0.000 0.494 127 E N -0.081 120.168 120.200 0.082 0.000 2.272 127 E HA 0.154 4.505 4.350 0.002 0.000 0.269 127 E C -0.155 176.509 176.600 0.106 0.000 0.877 127 E CA -0.527 55.945 56.400 0.120 0.000 0.755 127 E CB 1.386 31.186 29.700 0.165 0.000 1.192 127 E HN 0.459 nan 8.360 nan 0.000 0.422 128 D N 3.026 123.458 120.400 0.054 0.000 2.315 128 D HA -0.158 4.483 4.640 0.002 0.000 0.211 128 D C 1.267 177.599 176.300 0.053 0.000 0.977 128 D CA 1.360 55.383 54.000 0.039 0.000 0.894 128 D CB 0.154 40.968 40.800 0.023 0.000 0.910 128 D HN 0.638 nan 8.370 nan 0.000 0.490 129 G N 0.760 109.603 108.800 0.072 0.000 2.454 129 G HA2 -0.166 3.795 3.960 0.002 0.000 0.214 129 G HA3 -0.166 3.795 3.960 0.002 0.000 0.214 129 G C 1.024 175.971 174.900 0.078 0.000 1.217 129 G CA 0.040 45.178 45.100 0.062 0.000 0.799 129 G HN 0.153 nan 8.290 nan 0.000 0.538 130 R N 0.280 120.858 120.500 0.130 0.000 2.801 130 R HA 0.442 4.783 4.340 0.002 0.000 0.273 130 R C 1.045 177.444 176.300 0.165 0.000 1.080 130 R CA 0.531 56.701 56.100 0.117 0.000 1.197 130 R CB 0.349 30.662 30.300 0.022 0.000 1.109 130 R HN 0.431 nan 8.270 nan 0.000 0.535 131 T N -2.296 112.324 114.554 0.110 0.000 2.880 131 T HA 0.275 4.626 4.350 0.002 0.000 0.279 131 T C 1.443 176.234 174.700 0.152 0.000 0.990 131 T CA -0.802 61.354 62.100 0.093 0.000 0.938 131 T CB 0.455 69.345 68.868 0.036 0.000 1.206 131 T HN 0.354 nan 8.240 nan 0.000 0.573 132 L N 0.463 121.725 121.223 0.065 0.000 2.027 132 L HA -0.060 4.281 4.340 0.002 0.000 0.206 132 L C 3.235 180.128 176.870 0.038 0.000 1.074 132 L CA 1.640 56.495 54.840 0.026 0.000 0.745 132 L CB -0.844 41.189 42.059 -0.042 0.000 0.898 132 L HN 0.896 nan 8.230 nan 0.000 0.433 133 S N -0.092 115.619 115.700 0.019 0.000 2.387 133 S HA -0.248 4.223 4.470 0.002 0.000 0.230 133 S C 1.600 176.204 174.600 0.007 0.000 1.035 133 S CA 1.943 60.148 58.200 0.009 0.000 1.014 133 S CB -0.328 62.873 63.200 0.001 0.000 0.836 133 S HN 0.411 nan 8.310 nan 0.000 0.466 134 D N -0.383 120.013 120.400 -0.006 0.000 2.218 134 D HA -0.046 4.595 4.640 0.002 0.000 0.204 134 D C 0.907 177.081 176.300 -0.211 0.000 0.976 134 D CA 1.062 54.991 54.000 -0.119 0.000 0.853 134 D CB -0.265 40.418 40.800 -0.195 0.000 0.939 134 D HN 0.622 nan 8.370 nan 0.000 0.481 135 Y N -0.015 120.273 120.300 -0.019 0.000 2.458 135 Y HA 0.154 4.705 4.550 0.001 0.000 0.256 135 Y C 0.654 176.575 175.900 0.035 0.000 1.159 135 Y CA -0.365 57.744 58.100 0.015 0.000 1.261 135 Y CB 0.053 38.489 38.460 -0.041 0.000 1.119 135 Y HN -0.156 nan 8.280 nan 0.000 0.524 136 N N 1.527 120.294 118.700 0.111 0.000 2.727 136 N HA -0.218 4.523 4.740 0.002 0.000 0.251 136 N C -0.888 174.661 175.510 0.064 0.000 1.040 136 N CA 0.392 53.499 53.050 0.096 0.000 0.712 136 N CB -1.126 37.443 38.487 0.137 0.000 0.912 136 N HN 0.357 nan 8.380 nan 0.000 0.545 137 I N 1.621 122.124 120.570 -0.112 0.000 2.325 137 I HA 0.113 4.284 4.170 0.002 0.000 0.291 137 I C 0.888 176.962 176.117 -0.071 0.000 1.019 137 I CA -0.350 60.788 61.300 -0.269 0.000 1.302 137 I CB 1.181 38.865 38.000 -0.528 0.000 1.401 137 I HN 0.001 nan 8.210 nan 0.000 0.485 138 Q N 5.821 125.633 119.800 0.019 0.000 2.180 138 Q HA 0.410 4.751 4.340 0.002 0.000 0.241 138 Q C -0.193 175.834 176.000 0.046 0.000 0.970 138 Q CA -0.860 54.971 55.803 0.046 0.000 0.919 138 Q CB 1.252 30.040 28.738 0.084 0.000 1.222 138 Q HN 0.461 nan 8.270 nan 0.000 0.482 139 K N 0.895 121.321 120.400 0.044 0.000 2.457 139 K HA -0.159 4.162 4.320 0.002 0.000 0.269 139 K C 0.395 177.060 176.600 0.108 0.000 0.969 139 K CA 0.308 56.628 56.287 0.055 0.000 0.921 139 K CB 0.160 32.688 32.500 0.046 0.000 0.940 139 K HN 0.641 nan 8.250 nan 0.000 0.517 140 E N -0.531 119.764 120.200 0.159 0.000 3.680 140 E HA -0.222 4.129 4.350 0.002 0.000 0.309 140 E C -0.695 176.101 176.600 0.327 0.000 0.793 140 E CA 1.250 57.828 56.400 0.296 0.000 1.083 140 E CB -0.935 28.880 29.700 0.192 0.000 1.548 140 E HN 0.568 nan 8.360 nan 0.000 0.456 141 S N -0.781 115.074 115.700 0.259 0.000 2.617 141 S HA 0.370 4.840 4.470 0.002 0.000 0.255 141 S C 0.151 174.947 174.600 0.327 0.000 1.318 141 S CA 0.516 58.877 58.200 0.267 0.000 0.978 141 S CB 1.120 64.451 63.200 0.219 0.000 0.961 141 S HN 0.241 nan 8.310 nan 0.000 0.582 142 T N 2.023 116.751 114.554 0.291 0.000 3.008 142 T HA 0.366 4.717 4.350 0.002 0.000 0.328 142 T C -0.200 174.628 174.700 0.213 0.000 1.020 142 T CA -0.481 61.748 62.100 0.215 0.000 1.043 142 T CB 0.137 69.045 68.868 0.067 0.000 1.010 142 T HN 0.316 nan 8.240 nan 0.000 0.466 143 L N 3.020 124.339 121.223 0.160 0.000 2.472 143 L HA 0.430 4.771 4.340 0.002 0.000 0.260 143 L C 0.763 177.628 176.870 -0.008 0.000 1.209 143 L CA -0.574 54.358 54.840 0.154 0.000 0.817 143 L CB 0.365 42.465 42.059 0.068 0.000 1.106 143 L HN 0.537 nan 8.230 nan 0.000 0.479 144 H N 0.890 120.011 119.070 0.084 0.000 2.771 144 H HA 0.576 5.133 4.556 0.002 0.000 0.367 144 H C -1.177 174.170 175.328 0.033 0.000 1.172 144 H CA -0.728 55.351 56.048 0.051 0.000 1.186 144 H CB 2.681 32.466 29.762 0.038 0.000 1.790 144 H HN 0.218 nan 8.280 nan 0.000 0.556 145 L N 2.021 123.337 121.223 0.155 0.000 2.410 145 L HA 0.378 4.719 4.340 0.002 0.000 0.270 145 L C -0.639 176.280 176.870 0.082 0.000 0.983 145 L CA -0.621 54.271 54.840 0.086 0.000 0.822 145 L CB 1.577 43.663 42.059 0.045 0.000 1.285 145 L HN 0.472 nan 8.230 nan 0.000 0.409 146 V N 1.657 121.605 119.914 0.057 0.000 3.156 146 V HA 0.651 4.772 4.120 0.002 0.000 0.311 146 V C -0.981 175.129 176.094 0.027 0.000 1.208 146 V CA -1.017 61.308 62.300 0.041 0.000 1.063 146 V CB 2.000 33.843 31.823 0.034 0.000 1.098 146 V HN 0.568 nan 8.190 nan 0.000 0.452 147 L N 0.347 121.583 121.223 0.021 0.000 2.589 147 L HA 0.738 5.079 4.340 0.002 0.000 0.244 147 L C 0.100 176.978 176.870 0.013 0.000 1.159 147 L CA -0.038 54.812 54.840 0.016 0.000 1.074 147 L CB -0.265 41.803 42.059 0.014 0.000 1.391 147 L HN 0.798 nan 8.230 nan 0.000 0.423 148 R N 0.000 120.508 120.500 0.013 0.000 2.786 148 R HA 0.000 4.341 4.340 0.002 0.000 0.208 148 R CA 0.000 56.107 56.100 0.012 0.000 0.921 148 R CB 0.000 30.308 30.300 0.013 0.000 0.687 148 R HN 0.000 nan 8.270 nan 0.000 0.535