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 2eyf_1_A DATA FIRST_RESID 7 DATA SEQUENCE LHKEPATLIK AIDGDTVKLM YKGQPMTFRL LLVDTPEVKH PKKGVEKYGP DATA SEQUENCE EASAFTKKMV ENAKKIEVEF DKGQRTDKYG RGLAYIYADG KMVNEALVRQ DATA SEQUENCE GLAKVAYVYK PNNTHEQHLR KSEAQAKKEK LNIWS 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 177.080 176.870 0.349 0.000 1.165 7 L CA 0.000 55.007 54.840 0.279 0.000 0.813 7 L CB 0.000 42.194 42.059 0.224 0.000 0.961 8 H N -0.538 118.608 119.070 0.126 0.000 3.064 8 H HA 0.530 5.105 4.556 0.031 0.000 0.352 8 H C -1.921 173.468 175.328 0.102 0.000 1.260 8 H CA -1.121 54.979 56.048 0.086 0.000 1.160 8 H CB 1.742 31.550 29.762 0.077 0.000 1.879 8 H HN 0.477 nan 8.280 nan 0.000 0.544 9 K N 1.189 121.559 120.400 -0.050 0.000 2.118 9 K HA 0.414 4.751 4.320 0.029 0.000 0.267 9 K C -0.287 176.277 176.600 -0.060 0.000 0.991 9 K CA -0.586 55.641 56.287 -0.101 0.000 0.916 9 K CB 1.508 33.919 32.500 -0.149 0.000 1.041 9 K HN 0.549 nan 8.250 nan 0.000 0.455 10 E N 2.414 122.602 120.200 -0.020 0.000 2.288 10 E HA 0.314 4.682 4.350 0.029 0.000 0.268 10 E C -2.563 174.092 176.600 0.091 0.000 0.885 10 E CA -2.287 54.164 56.400 0.085 0.000 0.767 10 E CB 2.021 31.864 29.700 0.237 0.000 1.220 10 E HN 0.355 nan 8.360 nan 0.000 0.427 11 P HA 0.264 nan 4.420 nan 0.000 0.274 11 P C -1.235 176.135 177.300 0.116 0.000 1.231 11 P CA -0.117 63.025 63.100 0.070 0.000 0.790 11 P CB 1.189 32.919 31.700 0.050 0.000 0.951 12 A N 1.588 124.449 122.820 0.069 0.000 2.593 12 A HA 0.744 5.082 4.320 0.029 0.000 0.290 12 A C -0.959 176.648 177.584 0.039 0.000 1.126 12 A CA -0.454 51.635 52.037 0.087 0.000 0.695 12 A CB 1.095 20.122 19.000 0.046 0.000 1.290 12 A HN 0.411 nan 8.150 nan 0.000 0.414 13 T N 1.148 115.733 114.554 0.052 0.000 2.841 13 T HA 0.498 4.865 4.350 0.029 0.000 0.283 13 T C -0.368 174.351 174.700 0.032 0.000 1.000 13 T CA -0.330 61.791 62.100 0.034 0.000 0.977 13 T CB 1.125 70.016 68.868 0.039 0.000 0.979 13 T HN 0.802 nan 8.240 nan 0.000 0.446 14 L N 3.941 125.174 121.223 0.016 0.000 2.490 14 L HA 0.319 4.676 4.340 0.029 0.000 0.274 14 L C 0.375 177.264 176.870 0.032 0.000 1.201 14 L CA 0.703 55.554 54.840 0.018 0.000 0.869 14 L CB -0.049 42.013 42.059 0.006 0.000 1.123 14 L HN 0.768 nan 8.230 nan 0.000 0.484 15 I N 2.054 122.650 120.570 0.044 0.000 3.366 15 I HA 0.237 4.425 4.170 0.029 0.000 0.267 15 I C 0.154 176.293 176.117 0.037 0.000 1.149 15 I CA -0.112 61.215 61.300 0.045 0.000 1.436 15 I CB 0.209 38.245 38.000 0.061 0.000 1.379 15 I HN 0.586 nan 8.210 nan 0.000 0.460 16 K N 1.108 121.532 120.400 0.041 0.000 2.561 16 K HA 0.608 4.946 4.320 0.029 0.000 0.254 16 K C -1.329 175.291 176.600 0.034 0.000 0.942 16 K CA -0.505 55.802 56.287 0.033 0.000 0.818 16 K CB 1.947 34.468 32.500 0.035 0.000 1.306 16 K HN 0.068 nan 8.250 nan 0.000 0.435 17 A N 3.173 126.008 122.820 0.025 0.000 2.401 17 A HA 0.409 4.747 4.320 0.029 0.000 0.259 17 A C 0.561 178.162 177.584 0.029 0.000 1.103 17 A CA -0.456 51.597 52.037 0.026 0.000 0.789 17 A CB 0.351 19.363 19.000 0.019 0.000 1.035 17 A HN 0.609 nan 8.150 nan 0.000 0.491 18 I N 0.790 121.380 120.570 0.034 0.000 3.136 18 I HA 0.162 4.349 4.170 0.029 0.000 0.262 18 I C 0.787 176.922 176.117 0.030 0.000 1.132 18 I CA 1.484 62.803 61.300 0.032 0.000 1.450 18 I CB -0.693 37.329 38.000 0.036 0.000 1.315 18 I HN 1.008 nan 8.210 nan 0.000 0.460 19 D N -1.715 118.703 120.400 0.030 0.000 3.236 19 D HA 0.277 4.935 4.640 0.029 0.000 0.325 19 D C 1.394 177.712 176.300 0.030 0.000 1.352 19 D CA 0.347 54.364 54.000 0.028 0.000 0.979 19 D CB 0.125 40.938 40.800 0.022 0.000 1.410 19 D HN 0.028 nan 8.370 nan 0.000 0.588 20 G N -0.635 108.179 108.800 0.023 0.000 2.440 20 G HA2 -0.126 3.851 3.960 0.029 0.000 0.218 20 G HA3 -0.126 3.851 3.960 0.029 0.000 0.218 20 G C 0.600 175.512 174.900 0.020 0.000 1.154 20 G CA 1.684 46.800 45.100 0.026 0.000 0.767 20 G HN 0.714 nan 8.290 nan 0.000 0.552 21 D N -1.358 119.047 120.400 0.007 0.000 2.535 21 D HA 0.197 4.854 4.640 0.029 0.000 0.229 21 D C 0.034 176.346 176.300 0.021 0.000 1.238 21 D CA -0.224 53.779 54.000 0.007 0.000 0.824 21 D CB 0.016 40.809 40.800 -0.012 0.000 1.045 21 D HN 0.021 nan 8.370 nan 0.000 0.500 22 T N 0.130 114.702 114.554 0.030 0.000 2.928 22 T HA 0.550 4.918 4.350 0.029 0.000 0.296 22 T C -1.201 173.531 174.700 0.054 0.000 1.000 22 T CA -0.747 61.380 62.100 0.047 0.000 0.989 22 T CB 2.390 71.281 68.868 0.037 0.000 1.005 22 T HN 0.005 nan 8.240 nan 0.000 0.442 23 V N 2.832 122.794 119.914 0.081 0.000 2.876 23 V HA 0.749 4.887 4.120 0.029 0.000 0.312 23 V C -1.272 174.900 176.094 0.130 0.000 1.085 23 V CA -0.994 61.352 62.300 0.078 0.000 0.945 23 V CB 2.245 34.094 31.823 0.043 0.000 1.017 23 V HN 0.782 nan 8.190 nan 0.000 0.428 24 K N 4.963 125.429 120.400 0.109 0.000 2.213 24 K HA 0.750 5.088 4.320 0.029 0.000 0.270 24 K C -1.295 175.389 176.600 0.139 0.000 1.002 24 K CA -0.302 56.067 56.287 0.137 0.000 0.868 24 K CB 1.036 33.591 32.500 0.092 0.000 1.093 24 K HN 0.697 nan 8.250 nan 0.000 0.454 25 L N 3.240 124.591 121.223 0.214 0.000 2.333 25 L HA 0.559 4.916 4.340 0.029 0.000 0.263 25 L C -0.600 176.402 176.870 0.220 0.000 1.014 25 L CA -1.435 53.507 54.840 0.169 0.000 0.820 25 L CB 1.818 43.926 42.059 0.082 0.000 1.352 25 L HN 0.549 nan 8.230 nan 0.000 0.421 26 M N 2.279 121.980 119.600 0.168 0.000 2.084 26 M HA 0.308 4.805 4.480 0.029 0.000 0.351 26 M C -1.460 174.989 176.300 0.249 0.000 1.240 26 M CA -0.027 55.378 55.300 0.176 0.000 1.083 26 M CB 0.285 32.947 32.600 0.103 0.000 1.593 26 M HN 0.371 nan 8.290 nan 0.000 0.463 27 Y N 5.322 125.718 120.300 0.161 0.000 2.346 27 Y HA 0.384 4.946 4.550 0.021 0.000 0.332 27 Y C -0.349 175.643 175.900 0.153 0.000 0.985 27 Y CA -0.899 57.310 58.100 0.182 0.000 1.112 27 Y CB 1.016 39.685 38.460 0.348 0.000 1.170 27 Y HN 0.771 nan 8.280 nan 0.000 0.447 28 K N 4.822 124.956 120.400 -0.444 0.000 3.071 28 K HA -0.244 4.094 4.320 0.029 0.000 0.262 28 K C 0.859 177.389 176.600 -0.118 0.000 0.977 28 K CA 1.141 57.228 56.287 -0.333 0.000 0.721 28 K CB -1.868 30.354 32.500 -0.465 0.000 1.293 28 K HN 1.522 nan 8.250 nan 0.000 0.475 29 G N -0.022 108.755 108.800 -0.039 0.000 2.176 29 G HA2 -0.331 3.647 3.960 0.029 0.000 0.253 29 G HA3 -0.331 3.647 3.960 0.029 0.000 0.253 29 G C -0.124 174.795 174.900 0.032 0.000 0.979 29 G CA 0.720 45.820 45.100 0.000 0.000 0.641 29 G HN 0.612 nan 8.290 nan 0.000 0.530 30 Q N -0.196 119.643 119.800 0.064 0.000 2.397 30 Q HA 0.671 5.029 4.340 0.029 0.000 0.275 30 Q C -3.319 172.759 176.000 0.130 0.000 1.090 30 Q CA -2.490 53.364 55.803 0.085 0.000 0.809 30 Q CB 2.864 31.651 28.738 0.081 0.000 1.362 30 Q HN 0.163 nan 8.270 nan 0.000 0.431 31 P HA 0.236 nan 4.420 nan 0.000 0.271 31 P C -0.767 176.614 177.300 0.134 0.000 1.216 31 P CA 0.162 63.336 63.100 0.123 0.000 0.776 31 P CB 0.584 32.335 31.700 0.085 0.000 0.881 32 M N 1.102 120.806 119.600 0.173 0.000 2.421 32 M HA 0.240 4.738 4.480 0.029 0.000 0.287 32 M C -0.614 175.753 176.300 0.112 0.000 1.183 32 M CA -0.393 54.972 55.300 0.107 0.000 0.916 32 M CB 2.716 35.372 32.600 0.092 0.000 1.701 32 M HN 0.114 nan 8.290 nan 0.000 0.470 33 T N 2.595 117.149 114.554 0.001 0.000 2.817 33 T HA 0.551 4.918 4.350 0.029 0.000 0.293 33 T C -0.960 173.696 174.700 -0.075 0.000 0.964 33 T CA 0.071 62.191 62.100 0.033 0.000 1.085 33 T CB 0.189 69.069 68.868 0.019 0.000 0.921 33 T HN 0.236 nan 8.240 nan 0.000 0.502 34 F N 2.091 122.040 119.950 -0.003 0.000 2.458 34 F HA 0.573 5.109 4.527 0.016 0.000 0.336 34 F C 0.434 176.216 175.800 -0.029 0.000 1.114 34 F CA -1.207 56.772 58.000 -0.035 0.000 0.987 34 F CB 1.669 40.612 39.000 -0.094 0.000 1.130 34 F HN 0.307 nan 8.300 nan 0.000 0.458 35 R N 3.718 124.282 120.500 0.107 0.000 2.312 35 R HA 0.520 4.877 4.340 0.029 0.000 0.311 35 R C -1.403 174.928 176.300 0.052 0.000 1.004 35 R CA -0.359 55.782 56.100 0.068 0.000 0.902 35 R CB 0.506 30.837 30.300 0.050 0.000 1.073 35 R HN 0.725 nan 8.270 nan 0.000 0.457 36 L N 5.810 127.047 121.223 0.024 0.000 2.477 36 L HA 0.153 4.510 4.340 0.029 0.000 0.272 36 L C 0.334 177.182 176.870 -0.037 0.000 1.157 36 L CA -0.188 54.643 54.840 -0.014 0.000 0.889 36 L CB 0.271 42.324 42.059 -0.010 0.000 1.158 36 L HN 0.550 nan 8.230 nan 0.000 0.473 37 L N 5.630 126.781 121.223 -0.120 0.000 2.490 37 L HA -0.033 4.324 4.340 0.029 0.000 0.274 37 L C 1.010 177.871 176.870 -0.014 0.000 1.201 37 L CA 0.271 55.026 54.840 -0.142 0.000 0.869 37 L CB 0.364 42.126 42.059 -0.494 0.000 1.123 37 L HN 0.702 nan 8.230 nan 0.000 0.484 38 L N 1.953 123.183 121.223 0.011 0.000 4.950 38 L HA -0.174 4.183 4.340 0.029 0.000 0.413 38 L C -0.285 176.573 176.870 -0.020 0.000 1.020 38 L CA 0.333 55.188 54.840 0.025 0.000 1.239 38 L CB -1.824 40.311 42.059 0.127 0.000 2.004 38 L HN 0.555 nan 8.230 nan 0.000 0.658 39 V N -4.106 115.789 119.914 -0.032 0.000 2.876 39 V HA 0.842 4.979 4.120 0.029 0.000 0.312 39 V C -0.711 175.331 176.094 -0.086 0.000 1.085 39 V CA -0.638 61.625 62.300 -0.062 0.000 0.945 39 V CB 2.722 34.520 31.823 -0.042 0.000 1.017 39 V HN 0.063 nan 8.190 nan 0.000 0.428 40 D N 2.758 123.085 120.400 -0.121 0.000 2.440 40 D HA 0.631 5.288 4.640 0.029 0.000 0.239 40 D C 0.181 176.412 176.300 -0.115 0.000 1.084 40 D CA 0.152 54.074 54.000 -0.130 0.000 0.843 40 D CB 1.840 42.524 40.800 -0.194 0.000 1.097 40 D HN 1.053 nan 8.370 nan 0.000 0.531 41 T N 0.103 114.602 114.554 -0.092 0.000 2.934 41 T HA 0.705 5.072 4.350 0.029 0.000 0.283 41 T C -2.467 172.182 174.700 -0.086 0.000 1.005 41 T CA -2.128 59.918 62.100 -0.091 0.000 1.041 41 T CB 1.465 70.295 68.868 -0.063 0.000 1.042 41 T HN -0.040 nan 8.240 nan 0.000 0.505 42 P HA 0.250 nan 4.420 nan 0.000 0.269 42 P C -0.152 177.118 177.300 -0.050 0.000 1.209 42 P CA -0.310 62.756 63.100 -0.057 0.000 0.776 42 P CB 0.386 32.074 31.700 -0.020 0.000 0.876 43 E N 0.946 121.109 120.200 -0.061 0.000 2.349 43 E HA 0.117 4.484 4.350 0.029 0.000 0.265 43 E C 0.461 177.048 176.600 -0.022 0.000 1.064 43 E CA -0.393 55.970 56.400 -0.062 0.000 0.886 43 E CB 1.297 30.933 29.700 -0.106 0.000 1.036 43 E HN 0.060 nan 8.360 nan 0.000 0.413 44 V N 1.600 121.514 119.914 0.001 0.000 3.455 44 V HA -0.012 4.125 4.120 0.029 0.000 0.250 44 V C 0.693 176.807 176.094 0.034 0.000 1.230 44 V CA 0.827 63.135 62.300 0.013 0.000 1.105 44 V CB 0.241 32.072 31.823 0.014 0.000 0.850 44 V HN 0.534 nan 8.190 nan 0.000 0.461 45 K N -0.809 119.635 120.400 0.073 0.000 2.092 45 K HA 0.322 4.660 4.320 0.029 0.000 0.256 45 K C -0.725 175.989 176.600 0.190 0.000 1.041 45 K CA -0.447 55.902 56.287 0.104 0.000 1.070 45 K CB 0.068 32.629 32.500 0.102 0.000 1.707 45 K HN 0.142 nan 8.250 nan 0.000 0.750 46 H N -0.135 118.923 119.070 -0.020 0.000 3.779 46 H HA -0.034 4.538 4.556 0.027 0.000 0.326 46 H C -2.355 172.965 175.328 -0.014 0.000 0.891 46 H CA 0.469 56.505 56.048 -0.020 0.000 0.974 46 H CB -1.264 28.486 29.762 -0.021 0.000 1.425 46 H HN 0.507 nan 8.280 nan 0.000 0.346 47 P HA -0.313 nan 4.420 nan 0.000 0.219 47 P C 1.217 178.534 177.300 0.028 0.000 1.151 47 P CA 2.624 65.729 63.100 0.007 0.000 0.850 47 P CB 0.237 31.924 31.700 -0.021 0.000 0.784 48 K N 0.600 121.031 120.400 0.052 0.000 1.975 48 K HA -0.215 4.123 4.320 0.029 0.000 0.230 48 K C 1.704 178.324 176.600 0.033 0.000 1.044 48 K CA 1.756 58.072 56.287 0.048 0.000 1.022 48 K CB -1.067 31.475 32.500 0.070 0.000 0.739 48 K HN 0.163 nan 8.250 nan 0.000 0.446 49 K N -0.251 120.171 120.400 0.036 0.000 2.391 49 K HA 0.299 4.636 4.320 0.029 0.000 0.197 49 K C 1.553 178.163 176.600 0.017 0.000 1.087 49 K CA 0.631 56.928 56.287 0.017 0.000 1.012 49 K CB 0.906 33.410 32.500 0.006 0.000 0.925 49 K HN 0.547 nan 8.250 nan 0.000 0.547 50 G N 1.706 110.527 108.800 0.035 0.000 4.163 50 G HA2 -0.323 3.655 3.960 0.029 0.000 0.300 50 G HA3 -0.323 3.655 3.960 0.029 0.000 0.300 50 G C -0.195 174.717 174.900 0.021 0.000 1.488 50 G CA 0.174 45.293 45.100 0.032 0.000 1.052 50 G HN 0.134 nan 8.290 nan 0.000 0.687 51 V N 2.393 122.307 119.914 0.001 0.000 2.259 51 V HA 0.521 4.658 4.120 0.029 0.000 0.267 51 V C 0.382 176.460 176.094 -0.027 0.000 1.051 51 V CA -0.459 61.833 62.300 -0.012 0.000 0.830 51 V CB 0.744 32.556 31.823 -0.019 0.000 1.080 51 V HN 0.598 nan 8.190 nan 0.000 0.467 52 E N 2.311 122.494 120.200 -0.027 0.000 2.409 52 E HA 0.194 4.561 4.350 0.029 0.000 0.257 52 E C 0.161 176.727 176.600 -0.057 0.000 1.150 52 E CA -0.439 55.939 56.400 -0.037 0.000 0.942 52 E CB 0.991 30.670 29.700 -0.034 0.000 0.979 52 E HN 0.468 nan 8.360 nan 0.000 0.447 53 K N 1.265 121.619 120.400 -0.077 0.000 2.416 53 K HA -0.071 4.266 4.320 0.029 0.000 0.283 53 K C -0.743 175.808 176.600 -0.082 0.000 1.037 53 K CA 0.420 56.606 56.287 -0.169 0.000 0.995 53 K CB 0.086 32.475 32.500 -0.184 0.000 0.938 53 K HN 0.537 nan 8.250 nan 0.000 0.475 54 Y N 0.001 120.256 120.300 -0.075 0.000 4.936 54 Y HA -0.294 4.273 4.550 0.028 0.000 0.260 54 Y C 1.385 177.241 175.900 -0.074 0.000 0.928 54 Y CA 0.994 59.044 58.100 -0.084 0.000 1.869 54 Y CB -2.037 36.347 38.460 -0.128 0.000 1.344 54 Y HN 0.920 nan 8.280 nan 0.000 0.521 55 G N 0.268 109.085 108.800 0.027 0.000 2.514 55 G HA2 -0.226 3.751 3.960 0.029 0.000 0.217 55 G HA3 -0.226 3.751 3.960 0.029 0.000 0.217 55 G C -0.491 174.418 174.900 0.014 0.000 1.198 55 G CA 1.746 46.850 45.100 0.007 0.000 0.780 55 G HN 0.401 nan 8.290 nan 0.000 0.565 56 P HA 0.009 nan 4.420 nan 0.000 0.218 56 P C 1.460 178.784 177.300 0.039 0.000 1.149 56 P CA 1.283 64.390 63.100 0.011 0.000 0.817 56 P CB 0.066 31.760 31.700 -0.009 0.000 0.785 57 E N -0.381 119.853 120.200 0.056 0.000 2.072 57 E HA -0.110 4.258 4.350 0.029 0.000 0.191 57 E C 2.148 178.816 176.600 0.115 0.000 0.985 57 E CA 1.451 57.912 56.400 0.101 0.000 0.801 57 E CB -0.980 28.815 29.700 0.158 0.000 0.750 57 E HN 0.117 nan 8.360 nan 0.000 0.452 58 A N 0.108 122.973 122.820 0.075 0.000 1.930 58 A HA -0.169 4.168 4.320 0.029 0.000 0.217 58 A C 2.290 179.937 177.584 0.105 0.000 1.175 58 A CA 1.677 53.742 52.037 0.048 0.000 0.627 58 A CB -0.718 18.272 19.000 -0.015 0.000 0.815 58 A HN 0.229 nan 8.150 nan 0.000 0.443 59 S N -0.420 115.324 115.700 0.074 0.000 2.356 59 S HA -0.068 4.420 4.470 0.029 0.000 0.223 59 S C 2.186 176.835 174.600 0.083 0.000 1.032 59 S CA 1.578 59.817 58.200 0.066 0.000 1.005 59 S CB -0.420 62.804 63.200 0.040 0.000 0.867 59 S HN 0.792 nan 8.310 nan 0.000 0.449 60 A N -0.047 122.826 122.820 0.090 0.000 1.969 60 A HA 0.049 4.386 4.320 0.029 0.000 0.218 60 A C 1.925 179.568 177.584 0.100 0.000 1.169 60 A CA 1.208 53.291 52.037 0.076 0.000 0.635 60 A CB -0.841 18.199 19.000 0.065 0.000 0.810 60 A HN 0.657 nan 8.150 nan 0.000 0.445 61 F N 1.065 121.016 119.950 0.001 0.000 2.084 61 F HA -0.148 4.396 4.527 0.029 0.000 0.296 61 F C 2.536 178.330 175.800 -0.010 0.000 1.111 61 F CA 2.288 60.286 58.000 -0.004 0.000 1.224 61 F CB -0.449 38.548 39.000 -0.005 0.000 0.991 61 F HN 0.198 nan 8.300 nan 0.000 0.471 62 T N 0.523 115.232 114.554 0.259 0.000 2.684 62 T HA -0.282 4.086 4.350 0.029 0.000 0.267 62 T C 1.921 176.630 174.700 0.015 0.000 1.036 62 T CA 1.902 64.081 62.100 0.131 0.000 1.148 62 T CB -0.371 68.564 68.868 0.112 0.000 0.863 62 T HN 0.252 nan 8.240 nan 0.000 0.436 63 K N 0.803 121.214 120.400 0.018 0.000 2.026 63 K HA -0.148 4.189 4.320 0.029 0.000 0.208 63 K C 2.192 178.766 176.600 -0.044 0.000 1.048 63 K CA 1.439 57.722 56.287 -0.007 0.000 0.929 63 K CB -0.015 32.490 32.500 0.008 0.000 0.713 63 K HN 0.042 nan 8.250 nan 0.000 0.439 64 K N 0.383 120.737 120.400 -0.077 0.000 2.097 64 K HA -0.040 4.298 4.320 0.029 0.000 0.205 64 K C 2.008 178.520 176.600 -0.147 0.000 1.050 64 K CA 1.568 57.789 56.287 -0.110 0.000 0.938 64 K CB -0.125 32.295 32.500 -0.134 0.000 0.718 64 K HN 0.220 nan 8.250 nan 0.000 0.442 65 M N 0.285 119.755 119.600 -0.216 0.000 2.117 65 M HA -0.149 4.349 4.480 0.029 0.000 0.262 65 M C 1.745 177.982 176.300 -0.105 0.000 1.065 65 M CA 1.567 56.743 55.300 -0.206 0.000 1.114 65 M CB 0.101 32.537 32.600 -0.273 0.000 1.361 65 M HN 0.094 nan 8.290 nan 0.000 0.408 66 V N -3.009 116.863 119.914 -0.071 0.000 2.649 66 V HA -0.040 4.098 4.120 0.029 0.000 0.248 66 V C 1.564 177.636 176.094 -0.037 0.000 1.054 66 V CA 1.329 63.602 62.300 -0.045 0.000 1.073 66 V CB -0.976 30.828 31.823 -0.032 0.000 0.699 66 V HN 0.455 nan 8.190 nan 0.000 0.463 67 E N 1.327 121.504 120.200 -0.038 0.000 2.204 67 E HA -0.130 4.238 4.350 0.029 0.000 0.194 67 E C 1.644 178.225 176.600 -0.032 0.000 0.989 67 E CA 1.539 57.922 56.400 -0.028 0.000 0.824 67 E CB -0.284 29.401 29.700 -0.025 0.000 0.756 67 E HN 0.773 nan 8.360 nan 0.000 0.477 68 N N 0.332 119.005 118.700 -0.046 0.000 2.398 68 N HA 0.088 4.845 4.740 0.029 0.000 0.188 68 N C -0.020 175.469 175.510 -0.035 0.000 1.122 68 N CA -0.460 52.565 53.050 -0.042 0.000 0.866 68 N CB 0.465 38.918 38.487 -0.057 0.000 0.970 68 N HN -0.007 nan 8.380 nan 0.000 0.462 69 A N 1.449 124.249 122.820 -0.032 0.000 2.371 69 A HA 0.124 4.462 4.320 0.029 0.000 0.257 69 A C 1.169 178.745 177.584 -0.014 0.000 1.089 69 A CA -0.377 51.646 52.037 -0.023 0.000 0.794 69 A CB 0.533 19.521 19.000 -0.019 0.000 1.029 69 A HN 0.301 nan 8.150 nan 0.000 0.488 70 K N 0.566 120.960 120.400 -0.009 0.000 2.284 70 K HA 0.160 4.497 4.320 0.029 0.000 0.198 70 K C -0.089 176.511 176.600 -0.001 0.000 1.048 70 K CA 0.673 56.956 56.287 -0.005 0.000 0.987 70 K CB 0.152 32.649 32.500 -0.005 0.000 0.800 70 K HN 0.483 nan 8.250 nan 0.000 0.486 71 K N 1.288 121.688 120.400 0.001 0.000 2.397 71 K HA 0.405 4.743 4.320 0.029 0.000 0.253 71 K C -1.137 175.468 176.600 0.008 0.000 0.932 71 K CA -0.668 55.622 56.287 0.005 0.000 0.795 71 K CB 2.166 34.669 32.500 0.005 0.000 1.159 71 K HN -0.055 nan 8.250 nan 0.000 0.424 72 I N 2.909 123.481 120.570 0.005 0.000 2.404 72 I HA 0.321 4.509 4.170 0.029 0.000 0.293 72 I C -0.218 175.899 176.117 0.001 0.000 0.992 72 I CA -0.502 60.797 61.300 -0.001 0.000 1.149 72 I CB 1.714 39.697 38.000 -0.027 0.000 1.315 72 I HN 0.656 nan 8.210 nan 0.000 0.446 73 E N 4.477 124.693 120.200 0.026 0.000 2.288 73 E HA 0.592 4.959 4.350 0.029 0.000 0.268 73 E C -1.000 175.600 176.600 -0.001 0.000 0.885 73 E CA -0.810 55.601 56.400 0.019 0.000 0.767 73 E CB 3.305 33.014 29.700 0.016 0.000 1.220 73 E HN 0.435 nan 8.360 nan 0.000 0.427 74 V N -0.823 119.025 119.914 -0.110 0.000 2.581 74 V HA 0.587 4.725 4.120 0.029 0.000 0.303 74 V C -0.530 175.464 176.094 -0.166 0.000 1.041 74 V CA -0.648 61.484 62.300 -0.281 0.000 0.907 74 V CB 1.742 33.120 31.823 -0.743 0.000 0.994 74 V HN 0.798 nan 8.190 nan 0.000 0.442 75 E N 3.324 123.474 120.200 -0.082 0.000 2.235 75 E HA 0.475 4.842 4.350 0.029 0.000 0.252 75 E C -1.366 175.240 176.600 0.010 0.000 0.886 75 E CA -0.661 55.783 56.400 0.074 0.000 0.767 75 E CB 1.099 31.068 29.700 0.449 0.000 1.205 75 E HN 0.705 nan 8.360 nan 0.000 0.421 76 F N 2.198 122.195 119.950 0.078 0.000 2.450 76 F HA 0.109 4.653 4.527 0.028 0.000 0.339 76 F C 1.386 177.264 175.800 0.129 0.000 1.146 76 F CA 0.088 58.129 58.000 0.068 0.000 1.267 76 F CB 0.561 39.595 39.000 0.057 0.000 1.178 76 F HN 0.487 nan 8.300 nan 0.000 0.585 77 D N 0.775 121.342 120.400 0.280 0.000 2.453 77 D HA 0.180 4.837 4.640 0.029 0.000 0.282 77 D C 0.731 177.149 176.300 0.197 0.000 1.222 77 D CA -0.146 53.999 54.000 0.242 0.000 1.079 77 D CB 0.832 41.734 40.800 0.171 0.000 1.128 77 D HN 0.417 nan 8.370 nan 0.000 0.568 78 K N -0.731 119.754 120.400 0.143 0.000 2.356 78 K HA 0.228 4.565 4.320 0.029 0.000 0.195 78 K C 1.070 177.720 176.600 0.083 0.000 1.037 78 K CA -0.034 56.318 56.287 0.109 0.000 1.014 78 K CB 0.532 33.084 32.500 0.086 0.000 0.815 78 K HN 0.287 nan 8.250 nan 0.000 0.507 79 G N 1.230 110.080 108.800 0.083 0.000 2.714 79 G HA2 0.024 4.001 3.960 0.029 0.000 0.197 79 G HA3 0.024 4.001 3.960 0.029 0.000 0.197 79 G C -0.547 174.382 174.900 0.047 0.000 1.449 79 G CA -0.535 44.603 45.100 0.062 0.000 1.065 79 G HN 0.071 nan 8.290 nan 0.000 0.575 80 Q N -0.044 119.778 119.800 0.036 0.000 2.364 80 Q HA 0.191 4.549 4.340 0.029 0.000 0.267 80 Q C 0.059 176.080 176.000 0.036 0.000 0.999 80 Q CA 0.159 55.971 55.803 0.014 0.000 0.886 80 Q CB 1.341 30.080 28.738 0.003 0.000 1.243 80 Q HN 0.600 nan 8.270 nan 0.000 0.415 81 R N 0.449 120.945 120.500 -0.005 0.000 2.397 81 R HA 0.125 4.482 4.340 0.029 0.000 0.241 81 R C 0.221 176.563 176.300 0.071 0.000 0.914 81 R CA 0.547 56.670 56.100 0.038 0.000 1.071 81 R CB 0.727 30.837 30.300 -0.316 0.000 1.116 81 R HN 0.864 nan 8.270 nan 0.000 0.524 82 T N -1.076 113.482 114.554 0.008 0.000 2.906 82 T HA 0.322 4.690 4.350 0.029 0.000 0.295 82 T C -0.709 173.991 174.700 0.000 0.000 1.061 82 T CA -1.096 61.000 62.100 -0.006 0.000 1.000 82 T CB 2.490 71.336 68.868 -0.037 0.000 1.103 82 T HN 0.003 nan 8.240 nan 0.000 0.486 83 D N 0.452 120.860 120.400 0.013 0.000 2.529 83 D HA 0.256 4.914 4.640 0.029 0.000 0.273 83 D C 1.250 177.531 176.300 -0.031 0.000 1.197 83 D CA -1.018 52.993 54.000 0.019 0.000 1.070 83 D CB 0.807 41.660 40.800 0.088 0.000 1.134 83 D HN 0.762 nan 8.370 nan 0.000 0.590 84 K N -1.098 119.237 120.400 -0.107 0.000 2.442 84 K HA -0.135 4.202 4.320 0.029 0.000 0.198 84 K C 0.750 177.144 176.600 -0.343 0.000 1.042 84 K CA 1.005 57.140 56.287 -0.254 0.000 0.958 84 K CB -0.515 31.760 32.500 -0.375 0.000 0.766 84 K HN 0.395 nan 8.250 nan 0.000 0.474 85 Y N 0.658 120.952 120.300 -0.010 0.000 2.468 85 Y HA 0.235 4.802 4.550 0.029 0.000 0.268 85 Y C 1.356 177.245 175.900 -0.019 0.000 1.177 85 Y CA 0.169 58.264 58.100 -0.008 0.000 1.265 85 Y CB 0.859 39.322 38.460 0.006 0.000 1.103 85 Y HN 0.353 nan 8.280 nan 0.000 0.522 86 G N 0.885 109.718 108.800 0.056 0.000 2.148 86 G HA2 -0.306 3.672 3.960 0.029 0.000 0.254 86 G HA3 -0.306 3.672 3.960 0.029 0.000 0.254 86 G C 0.279 175.173 174.900 -0.010 0.000 0.981 86 G CA -0.347 44.761 45.100 0.014 0.000 0.670 86 G HN 0.334 nan 8.290 nan 0.000 0.528 87 R N 0.498 121.008 120.500 0.016 0.000 2.390 87 R HA 0.476 4.833 4.340 0.029 0.000 0.291 87 R C 1.173 177.384 176.300 -0.149 0.000 1.070 87 R CA 0.143 56.205 56.100 -0.064 0.000 1.014 87 R CB 0.776 31.081 30.300 0.009 0.000 1.007 87 R HN 0.283 nan 8.270 nan 0.000 0.466 88 G N 2.641 111.190 108.800 -0.420 0.000 2.491 88 G HA2 0.208 4.185 3.960 0.029 0.000 0.242 88 G HA3 0.208 4.185 3.960 0.029 0.000 0.242 88 G C -0.288 174.540 174.900 -0.119 0.000 1.266 88 G CA -0.528 44.300 45.100 -0.452 0.000 0.844 88 G HN 0.391 nan 8.290 nan 0.000 0.571 89 L N 1.929 123.213 121.223 0.102 0.000 2.295 89 L HA 0.646 5.003 4.340 0.029 0.000 0.281 89 L C 0.410 177.285 176.870 0.009 0.000 1.018 89 L CA -0.355 54.528 54.840 0.072 0.000 0.841 89 L CB 1.067 43.170 42.059 0.073 0.000 1.218 89 L HN 0.715 nan 8.230 nan 0.000 0.424 90 A N 2.491 125.247 122.820 -0.106 0.000 2.602 90 A HA 0.751 5.088 4.320 0.029 0.000 0.290 90 A C -1.886 175.469 177.584 -0.382 0.000 1.114 90 A CA -0.525 51.319 52.037 -0.321 0.000 0.683 90 A CB 1.055 19.779 19.000 -0.460 0.000 1.281 90 A HN 0.395 nan 8.150 nan 0.000 0.416 91 Y N 0.687 120.945 120.300 -0.070 0.000 2.313 91 Y HA 0.535 5.103 4.550 0.029 0.000 0.332 91 Y C 0.303 176.060 175.900 -0.238 0.000 1.071 91 Y CA -0.644 57.389 58.100 -0.112 0.000 1.169 91 Y CB 0.852 39.327 38.460 0.024 0.000 1.192 91 Y HN 0.311 nan 8.280 nan 0.000 0.487 92 I N 4.318 124.768 120.570 -0.200 0.000 2.377 92 I HA 0.243 4.430 4.170 0.029 0.000 0.293 92 I C -0.819 175.104 176.117 -0.323 0.000 0.987 92 I CA -1.610 59.561 61.300 -0.214 0.000 1.185 92 I CB 0.855 38.745 38.000 -0.183 0.000 1.341 92 I HN 0.538 nan 8.210 nan 0.000 0.455 93 Y N 3.688 123.954 120.300 -0.056 0.000 2.352 93 Y HA 0.638 5.204 4.550 0.027 0.000 0.339 93 Y C 0.393 176.266 175.900 -0.044 0.000 0.992 93 Y CA -0.843 57.236 58.100 -0.036 0.000 1.100 93 Y CB 2.005 40.445 38.460 -0.034 0.000 1.192 93 Y HN 0.630 nan 8.280 nan 0.000 0.458 94 A N 2.651 125.523 122.820 0.086 0.000 2.267 94 A HA 0.480 4.817 4.320 0.029 0.000 0.315 94 A C -0.420 177.191 177.584 0.045 0.000 1.297 94 A CA -0.728 51.331 52.037 0.036 0.000 0.865 94 A CB 0.071 19.065 19.000 -0.010 0.000 1.165 94 A HN 0.904 nan 8.150 nan 0.000 0.513 95 D N 2.102 122.523 120.400 0.036 0.000 2.686 95 D HA -0.220 4.437 4.640 0.029 0.000 0.235 95 D C 1.220 177.544 176.300 0.041 0.000 1.160 95 D CA 2.534 56.549 54.000 0.025 0.000 0.645 95 D CB -1.172 39.633 40.800 0.008 0.000 1.039 95 D HN 1.856 nan 8.370 nan 0.000 0.423 96 G N -0.745 108.099 108.800 0.073 0.000 2.199 96 G HA2 -0.343 3.634 3.960 0.029 0.000 0.254 96 G HA3 -0.343 3.634 3.960 0.029 0.000 0.254 96 G C 0.235 175.239 174.900 0.172 0.000 0.982 96 G CA 0.572 45.716 45.100 0.073 0.000 0.632 96 G HN 0.463 nan 8.290 nan 0.000 0.529 97 K N 0.434 120.938 120.400 0.173 0.000 2.235 97 K HA 0.522 4.859 4.320 0.029 0.000 0.266 97 K C 0.179 176.833 176.600 0.091 0.000 0.980 97 K CA -0.823 55.550 56.287 0.142 0.000 0.849 97 K CB 1.742 34.282 32.500 0.067 0.000 1.098 97 K HN 0.216 nan 8.250 nan 0.000 0.445 98 M N 4.354 123.949 119.600 -0.008 0.000 2.307 98 M HA -0.044 4.453 4.480 0.029 0.000 0.346 98 M C 0.853 177.051 176.300 -0.170 0.000 1.552 98 M CA 0.008 55.082 55.300 -0.377 0.000 1.116 98 M CB 0.679 33.015 32.600 -0.439 0.000 1.889 98 M HN 0.491 nan 8.290 nan 0.000 0.460 99 V N 4.829 124.649 119.914 -0.157 0.000 2.392 99 V HA -0.317 3.820 4.120 0.029 0.000 0.249 99 V C 1.634 177.722 176.094 -0.010 0.000 1.059 99 V CA 2.226 64.510 62.300 -0.026 0.000 1.051 99 V CB -1.093 30.715 31.823 -0.025 0.000 0.658 99 V HN 0.828 nan 8.190 nan 0.000 0.455 100 N N 0.278 118.941 118.700 -0.061 0.000 2.104 100 N HA -0.184 4.574 4.740 0.029 0.000 0.190 100 N C 1.894 177.377 175.510 -0.045 0.000 1.024 100 N CA 1.415 54.452 53.050 -0.022 0.000 0.853 100 N CB -0.376 38.139 38.487 0.047 0.000 1.008 100 N HN 0.510 nan 8.380 nan 0.000 0.424 101 E N 0.878 121.032 120.200 -0.077 0.000 2.072 101 E HA -0.011 4.356 4.350 0.029 0.000 0.190 101 E C 1.780 178.333 176.600 -0.078 0.000 0.982 101 E CA 0.826 57.152 56.400 -0.123 0.000 0.803 101 E CB -0.123 29.475 29.700 -0.170 0.000 0.755 101 E HN 0.298 nan 8.360 nan 0.000 0.453 102 A N 1.497 124.317 122.820 0.000 0.000 1.908 102 A HA -0.175 4.163 4.320 0.029 0.000 0.218 102 A C 2.434 179.976 177.584 -0.070 0.000 1.181 102 A CA 1.343 53.430 52.037 0.082 0.000 0.627 102 A CB -0.765 18.407 19.000 0.287 0.000 0.818 102 A HN 0.305 nan 8.150 nan 0.000 0.445 103 L N -0.832 120.326 121.223 -0.109 0.000 2.017 103 L HA -0.175 4.182 4.340 0.029 0.000 0.208 103 L C 2.562 179.277 176.870 -0.259 0.000 1.073 103 L CA 1.255 55.906 54.840 -0.315 0.000 0.745 103 L CB -0.500 41.464 42.059 -0.158 0.000 0.894 103 L HN 0.266 nan 8.230 nan 0.000 0.432 104 V N -0.447 119.381 119.914 -0.144 0.000 2.307 104 V HA -0.239 3.899 4.120 0.029 0.000 0.245 104 V C 2.625 178.672 176.094 -0.079 0.000 1.045 104 V CA 1.577 63.823 62.300 -0.089 0.000 1.024 104 V CB -0.540 31.238 31.823 -0.076 0.000 0.651 104 V HN 0.395 nan 8.190 nan 0.000 0.449 105 R N 0.649 121.087 120.500 -0.104 0.000 2.127 105 R HA -0.142 4.216 4.340 0.029 0.000 0.238 105 R C 1.957 178.210 176.300 -0.078 0.000 1.134 105 R CA 1.498 57.550 56.100 -0.081 0.000 0.975 105 R CB -0.453 29.809 30.300 -0.063 0.000 0.865 105 R HN 0.451 nan 8.270 nan 0.000 0.447 106 Q N -0.670 119.039 119.800 -0.151 0.000 2.320 106 Q HA 0.203 4.560 4.340 0.029 0.000 0.201 106 Q C 0.548 176.442 176.000 -0.177 0.000 0.910 106 Q CA 0.693 56.385 55.803 -0.186 0.000 0.946 106 Q CB 0.508 29.010 28.738 -0.393 0.000 1.062 106 Q HN 0.576 nan 8.270 nan 0.000 0.503 107 G N 1.295 110.042 108.800 -0.089 0.000 2.198 107 G HA2 -0.265 3.712 3.960 0.029 0.000 0.260 107 G HA3 -0.265 3.712 3.960 0.029 0.000 0.260 107 G C 0.544 175.239 174.900 -0.341 0.000 1.025 107 G CA 0.435 45.478 45.100 -0.095 0.000 0.769 107 G HN 0.435 nan 8.290 nan 0.000 0.507 108 L N -0.737 120.292 121.223 -0.323 0.000 2.693 108 L HA 0.634 4.991 4.340 0.029 0.000 0.235 108 L C 1.126 177.843 176.870 -0.254 0.000 1.127 108 L CA 0.616 55.255 54.840 -0.335 0.000 0.914 108 L CB 0.212 42.037 42.059 -0.390 0.000 1.193 108 L HN 0.593 nan 8.230 nan 0.000 0.502 109 A N -0.303 122.387 122.820 -0.218 0.000 2.604 109 A HA 0.613 4.951 4.320 0.029 0.000 0.295 109 A C -1.160 176.364 177.584 -0.100 0.000 1.067 109 A CA -0.648 51.293 52.037 -0.159 0.000 0.683 109 A CB 1.744 20.671 19.000 -0.121 0.000 1.281 109 A HN -0.058 nan 8.150 nan 0.000 0.407 110 K N 0.426 120.770 120.400 -0.093 0.000 2.156 110 K HA 0.593 4.930 4.320 0.029 0.000 0.250 110 K C -0.787 175.788 176.600 -0.042 0.000 0.955 110 K CA -0.738 55.551 56.287 0.003 0.000 0.855 110 K CB 2.036 34.521 32.500 -0.026 0.000 1.101 110 K HN 0.453 nan 8.250 nan 0.000 0.434 111 V N 3.108 123.013 119.914 -0.014 0.000 2.446 111 V HA 0.040 4.177 4.120 0.029 0.000 0.276 111 V C 0.735 176.741 176.094 -0.146 0.000 1.030 111 V CA -0.263 62.001 62.300 -0.061 0.000 1.033 111 V CB 0.347 32.149 31.823 -0.036 0.000 0.993 111 V HN 0.907 nan 8.190 nan 0.000 0.477 112 A N 5.689 128.376 122.820 -0.222 0.000 2.482 112 A HA 0.227 4.565 4.320 0.029 0.000 0.249 112 A C -0.152 177.183 177.584 -0.416 0.000 1.114 112 A CA 0.054 51.829 52.037 -0.436 0.000 0.797 112 A CB -0.133 18.691 19.000 -0.293 0.000 1.067 112 A HN 0.785 nan 8.150 nan 0.000 0.514 113 Y N -0.772 119.435 120.300 -0.155 0.000 2.442 113 Y HA 0.436 5.003 4.550 0.028 0.000 0.330 113 Y C 0.224 175.788 175.900 -0.559 0.000 1.129 113 Y CA -0.871 57.055 58.100 -0.290 0.000 1.365 113 Y CB -0.217 38.087 38.460 -0.259 0.000 1.233 113 Y HN 0.207 nan 8.280 nan 0.000 0.529 114 V N 4.835 124.549 119.914 -0.334 0.000 2.427 114 V HA 0.255 4.393 4.120 0.029 0.000 0.286 114 V C -0.773 175.117 176.094 -0.340 0.000 1.034 114 V CA -1.155 60.964 62.300 -0.302 0.000 0.893 114 V CB 0.659 32.428 31.823 -0.090 0.000 0.982 114 V HN 0.697 nan 8.190 nan 0.000 0.452 115 Y N 4.203 124.557 120.300 0.090 0.000 2.478 115 Y HA 0.411 4.978 4.550 0.028 0.000 0.329 115 Y C 0.643 176.578 175.900 0.058 0.000 0.967 115 Y CA -1.270 56.871 58.100 0.068 0.000 1.255 115 Y CB 1.145 39.644 38.460 0.064 0.000 1.103 115 Y HN 0.658 nan 8.280 nan 0.000 0.497 116 K N 2.774 123.287 120.400 0.188 0.000 2.319 116 K HA 0.203 4.541 4.320 0.029 0.000 0.265 116 K C -2.322 174.349 176.600 0.118 0.000 1.000 116 K CA -1.240 55.123 56.287 0.126 0.000 0.943 116 K CB 0.306 32.861 32.500 0.091 0.000 0.950 116 K HN 0.226 nan 8.250 nan 0.000 0.485 117 P HA 0.099 nan 4.420 nan 0.000 0.253 117 P C -0.953 176.405 177.300 0.096 0.000 1.459 117 P CA -0.170 62.979 63.100 0.083 0.000 0.908 117 P CB 0.055 31.794 31.700 0.066 0.000 1.470 118 N N 2.687 121.457 118.700 0.117 0.000 3.188 118 N HA 0.060 4.817 4.740 0.029 0.000 0.279 118 N C 0.304 175.892 175.510 0.130 0.000 1.213 118 N CA 0.075 53.197 53.050 0.119 0.000 1.138 118 N CB -0.423 38.131 38.487 0.112 0.000 1.417 118 N HN 0.248 nan 8.380 nan 0.000 0.526 119 N N -1.513 117.262 118.700 0.126 0.000 2.330 119 N HA 0.017 4.774 4.740 0.029 0.000 0.249 119 N C 0.433 175.993 175.510 0.085 0.000 1.413 119 N CA -0.263 52.859 53.050 0.120 0.000 0.817 119 N CB -0.370 38.168 38.487 0.084 0.000 1.362 119 N HN -0.155 nan 8.380 nan 0.000 0.499 120 T N -0.038 114.542 114.554 0.044 0.000 2.684 120 T HA -0.122 4.246 4.350 0.029 0.000 0.267 120 T C 0.639 175.244 174.700 -0.158 0.000 1.036 120 T CA 1.438 63.471 62.100 -0.112 0.000 1.148 120 T CB -0.307 68.422 68.868 -0.232 0.000 0.863 120 T HN 0.408 nan 8.240 nan 0.000 0.436 121 H N 0.769 119.840 119.070 0.002 0.000 2.538 121 H HA 0.291 4.864 4.556 0.028 0.000 0.286 121 H C 1.867 177.224 175.328 0.048 0.000 1.035 121 H CA -0.146 55.868 56.048 -0.057 0.000 1.169 121 H CB -0.174 29.405 29.762 -0.306 0.000 1.417 121 H HN 0.539 nan 8.280 nan 0.000 0.567 122 E N 0.751 121.036 120.200 0.142 0.000 2.058 122 E HA -0.200 4.168 4.350 0.029 0.000 0.194 122 E C 1.371 178.018 176.600 0.079 0.000 0.997 122 E CA 0.955 57.416 56.400 0.102 0.000 0.801 122 E CB 0.502 30.244 29.700 0.069 0.000 0.746 122 E HN 0.248 nan 8.360 nan 0.000 0.450 123 Q N -0.384 119.469 119.800 0.087 0.000 2.079 123 Q HA -0.167 4.190 4.340 0.029 0.000 0.200 123 Q C 2.002 178.057 176.000 0.092 0.000 0.974 123 Q CA 1.632 57.477 55.803 0.070 0.000 0.840 123 Q CB -0.791 27.986 28.738 0.065 0.000 0.898 123 Q HN 0.454 nan 8.270 nan 0.000 0.430 124 H N 0.475 119.556 119.070 0.018 0.000 2.319 124 H HA -0.059 4.514 4.556 0.028 0.000 0.299 124 H C 1.843 177.161 175.328 -0.016 0.000 1.092 124 H CA 1.691 57.735 56.048 -0.007 0.000 1.302 124 H CB -0.265 29.484 29.762 -0.023 0.000 1.373 124 H HN 0.142 nan 8.280 nan 0.000 0.497 125 L N -0.398 120.774 121.223 -0.085 0.000 2.109 125 L HA -0.074 4.283 4.340 0.029 0.000 0.207 125 L C 2.745 179.552 176.870 -0.106 0.000 1.086 125 L CA 1.144 55.888 54.840 -0.159 0.000 0.760 125 L CB -0.318 41.712 42.059 -0.049 0.000 0.910 125 L HN 0.259 nan 8.230 nan 0.000 0.437 126 R N 0.221 120.690 120.500 -0.053 0.000 2.115 126 R HA -0.143 4.214 4.340 0.029 0.000 0.230 126 R C 2.257 178.508 176.300 -0.080 0.000 1.111 126 R CA 1.078 57.143 56.100 -0.058 0.000 0.976 126 R CB -0.058 30.222 30.300 -0.034 0.000 0.870 126 R HN 0.296 nan 8.270 nan 0.000 0.445 127 K N -0.154 120.206 120.400 -0.068 0.000 2.057 127 K HA -0.036 4.302 4.320 0.029 0.000 0.206 127 K C 2.105 178.644 176.600 -0.101 0.000 1.050 127 K CA 1.569 57.816 56.287 -0.067 0.000 0.935 127 K CB 0.044 32.531 32.500 -0.021 0.000 0.715 127 K HN -0.014 nan 8.250 nan 0.000 0.439 128 S N 0.843 116.457 115.700 -0.142 0.000 2.406 128 S HA -0.146 4.342 4.470 0.029 0.000 0.228 128 S C 1.866 176.391 174.600 -0.124 0.000 1.020 128 S CA 0.977 59.090 58.200 -0.145 0.000 0.965 128 S CB -0.066 63.011 63.200 -0.205 0.000 0.798 128 S HN 0.348 nan 8.310 nan 0.000 0.488 129 E N 1.338 121.465 120.200 -0.122 0.000 2.106 129 E HA -0.090 4.277 4.350 0.029 0.000 0.192 129 E C 2.099 178.546 176.600 -0.254 0.000 0.984 129 E CA 0.868 57.194 56.400 -0.122 0.000 0.806 129 E CB -0.190 29.465 29.700 -0.074 0.000 0.750 129 E HN 0.481 nan 8.360 nan 0.000 0.458 130 A N 0.749 123.436 122.820 -0.221 0.000 1.930 130 A HA -0.231 4.107 4.320 0.029 0.000 0.217 130 A C 2.105 179.548 177.584 -0.236 0.000 1.175 130 A CA 1.644 53.526 52.037 -0.259 0.000 0.627 130 A CB -0.535 18.359 19.000 -0.176 0.000 0.815 130 A HN 0.268 nan 8.150 nan 0.000 0.443 131 Q N -0.038 119.664 119.800 -0.165 0.000 2.050 131 Q HA -0.039 4.318 4.340 0.029 0.000 0.202 131 Q C 2.061 177.984 176.000 -0.129 0.000 0.980 131 Q CA 2.191 57.920 55.803 -0.124 0.000 0.840 131 Q CB -0.635 28.052 28.738 -0.084 0.000 0.898 131 Q HN 0.551 nan 8.270 nan 0.000 0.424 132 A N 0.183 122.924 122.820 -0.132 0.000 1.972 132 A HA -0.228 4.109 4.320 0.029 0.000 0.219 132 A C 1.919 179.404 177.584 -0.165 0.000 1.169 132 A CA 1.797 53.788 52.037 -0.077 0.000 0.635 132 A CB -0.410 18.610 19.000 0.034 0.000 0.810 132 A HN 0.407 nan 8.150 nan 0.000 0.446 133 K N -0.304 119.808 120.400 -0.480 0.000 2.025 133 K HA -0.100 4.237 4.320 0.029 0.000 0.207 133 K C 2.007 178.447 176.600 -0.266 0.000 1.049 133 K CA 1.520 57.417 56.287 -0.650 0.000 0.933 133 K CB -0.151 31.803 32.500 -0.910 0.000 0.714 133 K HN 0.166 nan 8.250 nan 0.000 0.438 134 K N 1.524 121.794 120.400 -0.217 0.000 2.044 134 K HA -0.149 4.188 4.320 0.029 0.000 0.210 134 K C 1.670 178.226 176.600 -0.073 0.000 1.049 134 K CA 1.619 57.832 56.287 -0.123 0.000 0.927 134 K CB -0.175 32.261 32.500 -0.106 0.000 0.713 134 K HN 0.249 nan 8.250 nan 0.000 0.443 135 E N 0.409 120.572 120.200 -0.062 0.000 2.516 135 E HA -0.043 4.324 4.350 0.029 0.000 0.199 135 E C -0.264 176.337 176.600 0.002 0.000 1.069 135 E CA 0.080 56.464 56.400 -0.025 0.000 0.876 135 E CB -0.005 29.682 29.700 -0.021 0.000 0.843 135 E HN 0.110 nan 8.360 nan 0.000 0.530 136 K N 0.536 120.945 120.400 0.014 0.000 3.077 136 K HA -0.185 4.152 4.320 0.029 0.000 0.264 136 K C -0.767 175.887 176.600 0.089 0.000 1.008 136 K CA 0.203 56.536 56.287 0.077 0.000 0.740 136 K CB -1.477 31.053 32.500 0.049 0.000 1.273 136 K HN 0.163 nan 8.250 nan 0.000 0.477 137 L N 0.562 121.845 121.223 0.101 0.000 2.371 137 L HA 0.185 4.543 4.340 0.029 0.000 0.272 137 L C 1.618 178.436 176.870 -0.087 0.000 1.124 137 L CA -0.237 54.617 54.840 0.023 0.000 0.816 137 L CB 0.749 42.813 42.059 0.009 0.000 1.129 137 L HN 0.450 nan 8.230 nan 0.000 0.448 138 N N 1.607 120.179 118.700 -0.214 0.000 1.537 138 N HA -0.388 4.369 4.740 0.029 0.000 0.143 138 N C 1.234 176.201 175.510 -0.905 0.000 0.407 138 N CA 2.327 55.000 53.050 -0.629 0.000 1.184 138 N CB -0.707 37.357 38.487 -0.706 0.000 1.383 138 N HN 0.585 nan 8.380 nan 0.000 0.425 139 I N -0.922 119.008 120.570 -1.066 0.000 2.423 139 I HA -0.220 3.967 4.170 0.029 0.000 0.254 139 I C 0.963 176.643 176.117 -0.729 0.000 1.151 139 I CA 1.453 62.183 61.300 -0.950 0.000 1.421 139 I CB -0.284 37.053 38.000 -1.104 0.000 1.079 139 I HN 0.406 nan 8.210 nan 0.000 0.431 140 W N 0.578 121.754 121.300 -0.207 0.000 3.325 140 W HA 0.153 4.830 4.660 0.029 0.000 0.370 140 W C 1.384 177.855 176.519 -0.080 0.000 1.169 140 W CA -0.481 56.794 57.345 -0.118 0.000 1.874 140 W CB -0.049 29.343 29.460 -0.113 0.000 1.076 140 W HN -0.003 nan 8.180 nan 0.000 0.684 141 S N 0.000 115.736 115.700 0.059 0.000 2.498 141 S HA 0.000 4.487 4.470 0.029 0.000 0.327 141 S CA 0.000 58.242 58.200 0.069 0.000 1.107 141 S CB 0.000 63.231 63.200 0.051 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517