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 3dmu_1_A DATA FIRST_RESID 7 DATA SEQUENCE LHKEPATLIK AIDGDTVKLM YKGQPMTFRL LLVDTPEXXX XXXXXXKYGP DATA SEQUENCE EASAFKKKMV ENAKKIEVEF DKGQRTDKYG RGLAYIYADG KMVNEALVRQ DATA SEQUENCE GLAKVAYVYK GNNTHEQLLR KAEAQAKKEK 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 0.000 176.998 176.870 0.213 0.000 1.165 7 L CA 0.000 54.947 54.840 0.177 0.000 0.813 7 L CB 0.000 42.150 42.059 0.152 0.000 0.961 8 H N -0.662 118.481 119.070 0.121 0.000 2.600 8 H HA 0.616 5.173 4.556 0.000 0.000 0.357 8 H C -1.470 173.915 175.328 0.095 0.000 1.106 8 H CA -0.953 55.148 56.048 0.090 0.000 1.193 8 H CB 1.773 31.588 29.762 0.087 0.000 1.594 8 H HN 0.353 nan 8.280 nan 0.000 0.526 9 K N 2.737 123.125 120.400 -0.020 0.000 2.249 9 K HA 0.217 4.538 4.320 0.000 0.000 0.280 9 K C -0.594 176.009 176.600 0.005 0.000 1.033 9 K CA -0.418 55.819 56.287 -0.085 0.000 0.946 9 K CB 1.012 33.417 32.500 -0.158 0.000 1.005 9 K HN 0.678 nan 8.250 nan 0.000 0.469 10 E N 3.376 123.583 120.200 0.012 0.000 2.256 10 E HA 0.307 4.657 4.350 0.000 0.000 0.267 10 E C -2.487 174.180 176.600 0.111 0.000 0.892 10 E CA -2.419 54.063 56.400 0.136 0.000 0.775 10 E CB 1.528 31.410 29.700 0.304 0.000 1.207 10 E HN 0.321 nan 8.360 nan 0.000 0.420 11 P HA 0.201 nan 4.420 nan 0.000 0.272 11 P C -1.197 176.170 177.300 0.112 0.000 1.223 11 P CA -0.081 63.062 63.100 0.072 0.000 0.784 11 P CB 0.987 32.717 31.700 0.050 0.000 0.923 12 A N 1.484 124.343 122.820 0.066 0.000 2.602 12 A HA 0.760 5.080 4.320 0.000 0.000 0.290 12 A C -1.059 176.544 177.584 0.032 0.000 1.114 12 A CA -0.430 51.653 52.037 0.076 0.000 0.683 12 A CB 1.073 20.087 19.000 0.023 0.000 1.281 12 A HN 0.406 nan 8.150 nan 0.000 0.416 13 T N 1.072 115.651 114.554 0.041 0.000 2.861 13 T HA 0.500 4.850 4.350 0.000 0.000 0.287 13 T C -0.504 174.210 174.700 0.023 0.000 1.003 13 T CA -0.366 61.750 62.100 0.026 0.000 0.977 13 T CB 1.222 70.110 68.868 0.033 0.000 0.996 13 T HN 0.830 nan 8.240 nan 0.000 0.448 14 L N 3.960 125.188 121.223 0.008 0.000 2.499 14 L HA 0.317 4.657 4.340 0.000 0.000 0.273 14 L C 0.467 177.351 176.870 0.024 0.000 1.195 14 L CA 0.606 55.451 54.840 0.009 0.000 0.882 14 L CB -0.133 41.923 42.059 -0.006 0.000 1.133 14 L HN 0.751 nan 8.230 nan 0.000 0.483 15 I N 2.587 123.178 120.570 0.036 0.000 2.900 15 I HA 0.196 4.366 4.170 0.000 0.000 0.251 15 I C 0.360 176.493 176.117 0.027 0.000 1.102 15 I CA 0.037 61.358 61.300 0.037 0.000 1.457 15 I CB 0.084 38.115 38.000 0.052 0.000 1.285 15 I HN 0.577 nan 8.210 nan 0.000 0.459 16 K N 0.995 121.413 120.400 0.029 0.000 2.550 16 K HA 0.575 4.895 4.320 0.000 0.000 0.252 16 K C -1.352 175.259 176.600 0.018 0.000 0.943 16 K CA -0.609 55.690 56.287 0.020 0.000 0.806 16 K CB 1.961 34.474 32.500 0.021 0.000 1.289 16 K HN 0.081 nan 8.250 nan 0.000 0.435 17 A N 4.538 127.362 122.820 0.007 0.000 2.450 17 A HA 0.273 4.593 4.320 0.000 0.000 0.255 17 A C 0.541 178.129 177.584 0.008 0.000 1.096 17 A CA -0.232 51.808 52.037 0.005 0.000 0.778 17 A CB -0.009 18.989 19.000 -0.003 0.000 1.031 17 A HN 0.660 nan 8.150 nan 0.000 0.494 18 I N 0.477 121.052 120.570 0.009 0.000 3.445 18 I HA 0.229 4.399 4.170 0.000 0.000 0.288 18 I C 0.530 176.647 176.117 0.000 0.000 1.198 18 I CA 1.024 62.327 61.300 0.004 0.000 1.417 18 I CB -0.608 37.394 38.000 0.004 0.000 1.205 18 I HN 0.699 nan 8.210 nan 0.000 0.448 19 D N -1.644 118.758 120.400 0.003 0.000 2.725 19 D HA 0.308 4.948 4.640 0.000 0.000 0.292 19 D C 0.879 177.187 176.300 0.013 0.000 1.288 19 D CA 0.239 54.241 54.000 0.002 0.000 0.784 19 D CB 0.863 41.657 40.800 -0.010 0.000 1.308 19 D HN -0.015 nan 8.370 nan 0.000 0.429 20 G N -0.118 108.693 108.800 0.018 0.000 2.462 20 G HA2 -0.186 3.774 3.960 0.000 0.000 0.220 20 G HA3 -0.186 3.774 3.960 0.000 0.000 0.220 20 G C 0.711 175.625 174.900 0.023 0.000 1.121 20 G CA 1.655 46.776 45.100 0.034 0.000 0.758 20 G HN 0.578 nan 8.290 nan 0.000 0.559 21 D N -1.760 118.643 120.400 0.006 0.000 2.469 21 D HA 0.167 4.808 4.640 0.000 0.000 0.213 21 D C 0.421 176.719 176.300 -0.003 0.000 1.135 21 D CA -0.039 53.960 54.000 -0.002 0.000 0.834 21 D CB 0.178 40.970 40.800 -0.013 0.000 1.009 21 D HN 0.038 nan 8.370 nan 0.000 0.507 22 T N -0.053 114.503 114.554 0.003 0.000 2.912 22 T HA 0.599 4.949 4.350 0.000 0.000 0.299 22 T C -1.409 173.307 174.700 0.028 0.000 1.052 22 T CA -0.749 61.359 62.100 0.014 0.000 0.996 22 T CB 2.635 71.500 68.868 -0.005 0.000 1.070 22 T HN -0.046 nan 8.240 nan 0.000 0.465 23 V N 2.312 122.262 119.914 0.060 0.000 3.012 23 V HA 0.705 4.825 4.120 0.000 0.000 0.307 23 V C -1.480 174.683 176.094 0.115 0.000 1.166 23 V CA -0.911 61.425 62.300 0.060 0.000 0.974 23 V CB 2.183 34.022 31.823 0.027 0.000 1.040 23 V HN 0.830 nan 8.190 nan 0.000 0.428 24 K N 5.686 126.142 120.400 0.092 0.000 2.213 24 K HA 0.757 5.077 4.320 0.000 0.000 0.270 24 K C -1.555 175.124 176.600 0.131 0.000 1.002 24 K CA -0.548 55.814 56.287 0.126 0.000 0.868 24 K CB 1.170 33.718 32.500 0.080 0.000 1.093 24 K HN 0.709 nan 8.250 nan 0.000 0.454 25 L N 3.527 124.877 121.223 0.213 0.000 2.354 25 L HA 0.490 4.830 4.340 0.000 0.000 0.264 25 L C -0.238 176.763 176.870 0.218 0.000 1.008 25 L CA -1.239 53.700 54.840 0.164 0.000 0.819 25 L CB 1.982 44.080 42.059 0.064 0.000 1.339 25 L HN 0.532 nan 8.230 nan 0.000 0.420 26 M N 2.351 122.047 119.600 0.160 0.000 2.146 26 M HA 0.243 4.723 4.480 0.000 0.000 0.352 26 M C -1.248 175.195 176.300 0.238 0.000 1.343 26 M CA 0.013 55.415 55.300 0.170 0.000 1.115 26 M CB 0.443 33.101 32.600 0.098 0.000 1.657 26 M HN 0.420 nan 8.290 nan 0.000 0.471 27 Y N 3.445 123.839 120.300 0.157 0.000 2.354 27 Y HA 0.267 4.816 4.550 -0.000 0.000 0.330 27 Y C -0.062 175.935 175.900 0.161 0.000 1.011 27 Y CA -0.871 57.340 58.100 0.185 0.000 1.099 27 Y CB 1.050 39.727 38.460 0.362 0.000 1.179 27 Y HN 0.809 nan 8.280 nan 0.000 0.442 28 K N 4.698 124.832 120.400 -0.443 0.000 3.077 28 K HA -0.214 4.106 4.320 0.000 0.000 0.264 28 K C 0.868 177.402 176.600 -0.110 0.000 1.008 28 K CA 1.008 57.092 56.287 -0.338 0.000 0.740 28 K CB -1.612 30.605 32.500 -0.470 0.000 1.273 28 K HN 1.452 nan 8.250 nan 0.000 0.477 29 G N -0.001 108.774 108.800 -0.042 0.000 2.187 29 G HA2 -0.360 3.600 3.960 0.000 0.000 0.261 29 G HA3 -0.360 3.600 3.960 0.000 0.000 0.261 29 G C -0.122 174.795 174.900 0.030 0.000 1.000 29 G CA 1.130 46.232 45.100 0.004 0.000 0.718 29 G HN 0.491 nan 8.290 nan 0.000 0.519 30 Q N -0.142 119.693 119.800 0.058 0.000 2.394 30 Q HA 0.521 4.861 4.340 0.000 0.000 0.273 30 Q C -2.522 173.560 176.000 0.137 0.000 1.089 30 Q CA -2.231 53.623 55.803 0.085 0.000 0.812 30 Q CB 2.949 31.735 28.738 0.079 0.000 1.353 30 Q HN 0.146 nan 8.270 nan 0.000 0.438 31 P HA 0.099 nan 4.420 nan 0.000 0.271 31 P C -1.052 176.329 177.300 0.134 0.000 1.220 31 P CA 0.233 63.408 63.100 0.126 0.000 0.768 31 P CB 0.631 32.381 31.700 0.082 0.000 0.848 32 M N 1.460 121.166 119.600 0.176 0.000 2.520 32 M HA 0.302 4.782 4.480 0.000 0.000 0.283 32 M C -0.284 176.057 176.300 0.067 0.000 1.237 32 M CA -0.348 55.002 55.300 0.082 0.000 0.885 32 M CB 2.212 34.855 32.600 0.072 0.000 1.727 32 M HN 0.098 nan 8.290 nan 0.000 0.468 33 T N 1.901 116.410 114.554 -0.076 0.000 2.867 33 T HA 0.757 5.108 4.350 0.000 0.000 0.282 33 T C -0.965 173.604 174.700 -0.219 0.000 1.000 33 T CA -0.113 61.972 62.100 -0.026 0.000 1.042 33 T CB 0.559 69.412 68.868 -0.024 0.000 0.973 33 T HN 0.282 nan 8.240 nan 0.000 0.465 34 F N 1.757 121.686 119.950 -0.036 0.000 2.520 34 F HA 0.629 5.157 4.527 0.001 0.000 0.322 34 F C 0.317 176.073 175.800 -0.073 0.000 1.103 34 F CA -1.184 56.771 58.000 -0.075 0.000 0.926 34 F CB 1.725 40.644 39.000 -0.135 0.000 1.154 34 F HN 0.265 nan 8.300 nan 0.000 0.453 35 R N 2.743 123.273 120.500 0.051 0.000 2.294 35 R HA 0.610 4.950 4.340 0.000 0.000 0.319 35 R C -1.611 174.680 176.300 -0.015 0.000 0.984 35 R CA -0.600 55.501 56.100 0.001 0.000 0.861 35 R CB 0.606 30.880 30.300 -0.044 0.000 1.104 35 R HN 0.562 nan 8.270 nan 0.000 0.451 36 L N 5.363 126.570 121.223 -0.026 0.000 2.410 36 L HA 0.204 4.544 4.340 0.000 0.000 0.273 36 L C 0.150 176.968 176.870 -0.088 0.000 1.144 36 L CA 0.408 55.212 54.840 -0.059 0.000 0.863 36 L CB 0.266 42.305 42.059 -0.034 0.000 1.140 36 L HN 0.583 nan 8.230 nan 0.000 0.463 37 L N 5.583 126.696 121.223 -0.183 0.000 2.525 37 L HA -0.054 4.287 4.340 0.000 0.000 0.278 37 L C 1.020 177.864 176.870 -0.043 0.000 1.218 37 L CA 0.063 54.780 54.840 -0.204 0.000 0.878 37 L CB 0.066 41.771 42.059 -0.590 0.000 1.127 37 L HN 0.603 nan 8.230 nan 0.000 0.492 38 L N 2.019 123.251 121.223 0.014 0.000 4.496 38 L HA -0.197 4.143 4.340 0.000 0.000 0.419 38 L C -0.287 176.617 176.870 0.056 0.000 1.139 38 L CA 0.287 55.172 54.840 0.075 0.000 0.975 38 L CB -1.659 40.493 42.059 0.155 0.000 2.099 38 L HN 0.546 nan 8.230 nan 0.000 0.818 39 V N -4.440 115.491 119.914 0.028 0.000 2.735 39 V HA 0.771 4.891 4.120 0.000 0.000 0.310 39 V C -0.305 175.792 176.094 0.005 0.000 1.061 39 V CA -0.751 61.561 62.300 0.020 0.000 0.913 39 V CB 2.521 34.357 31.823 0.021 0.000 1.005 39 V HN 0.057 nan 8.190 nan 0.000 0.428 40 D N 3.348 123.747 120.400 -0.002 0.000 2.381 40 D HA 0.523 5.163 4.640 0.000 0.000 0.235 40 D C 0.247 176.531 176.300 -0.027 0.000 1.068 40 D CA 0.083 54.075 54.000 -0.013 0.000 0.832 40 D CB 2.080 42.872 40.800 -0.013 0.000 1.101 40 D HN 0.982 nan 8.370 nan 0.000 0.515 41 T N -0.404 114.136 114.554 -0.023 0.000 2.934 41 T HA 0.695 5.045 4.350 0.000 0.000 0.283 41 T C -2.461 172.222 174.700 -0.029 0.000 1.005 41 T CA -1.874 60.209 62.100 -0.027 0.000 1.041 41 T CB 1.543 70.406 68.868 -0.009 0.000 1.042 41 T HN -0.053 nan 8.240 nan 0.000 0.505 42 P HA 0.554 nan 4.420 nan 0.000 0.278 42 P C -0.063 177.229 177.300 -0.014 0.000 1.238 42 P CA -0.143 62.944 63.100 -0.020 0.000 0.794 42 P CB 0.459 32.158 31.700 -0.001 0.000 0.955 54 Y N -0.020 120.238 120.300 -0.071 0.000 4.936 54 Y HA -0.259 4.291 4.550 -0.001 0.000 0.260 54 Y C 1.480 177.343 175.900 -0.061 0.000 0.928 54 Y CA 0.959 59.015 58.100 -0.074 0.000 1.869 54 Y CB -2.088 36.307 38.460 -0.109 0.000 1.344 54 Y HN 0.437 nan 8.280 nan 0.000 0.521 55 G N 0.225 109.048 108.800 0.038 0.000 2.480 55 G HA2 -0.216 3.744 3.960 0.000 0.000 0.216 55 G HA3 -0.216 3.744 3.960 0.000 0.000 0.216 55 G C -0.486 174.426 174.900 0.021 0.000 1.200 55 G CA 1.632 46.742 45.100 0.017 0.000 0.782 55 G HN 0.394 nan 8.290 nan 0.000 0.554 56 P HA -0.010 nan 4.420 nan 0.000 0.218 56 P C 1.379 178.705 177.300 0.044 0.000 1.148 56 P CA 1.284 64.391 63.100 0.013 0.000 0.822 56 P CB 0.077 31.772 31.700 -0.009 0.000 0.784 57 E N -0.435 119.805 120.200 0.066 0.000 2.076 57 E HA -0.035 4.315 4.350 0.000 0.000 0.190 57 E C 2.187 178.855 176.600 0.115 0.000 0.979 57 E CA 1.206 57.668 56.400 0.102 0.000 0.807 57 E CB -1.051 28.745 29.700 0.160 0.000 0.761 57 E HN 0.083 nan 8.360 nan 0.000 0.454 58 A N 0.893 123.767 122.820 0.090 0.000 1.883 58 A HA -0.248 4.073 4.320 0.000 0.000 0.217 58 A C 2.331 179.986 177.584 0.118 0.000 1.186 58 A CA 2.220 54.305 52.037 0.081 0.000 0.624 58 A CB -1.026 17.996 19.000 0.036 0.000 0.822 58 A HN 0.332 nan 8.150 nan 0.000 0.444 59 S N 0.127 115.874 115.700 0.079 0.000 2.368 59 S HA 0.006 4.476 4.470 0.000 0.000 0.225 59 S C 2.091 176.736 174.600 0.074 0.000 1.030 59 S CA 1.564 59.801 58.200 0.063 0.000 0.999 59 S CB -0.591 62.630 63.200 0.034 0.000 0.844 59 S HN 0.951 nan 8.310 nan 0.000 0.459 60 A N 0.375 123.249 122.820 0.089 0.000 1.968 60 A HA 0.153 4.473 4.320 0.000 0.000 0.217 60 A C 1.947 179.594 177.584 0.106 0.000 1.169 60 A CA 1.145 53.229 52.037 0.078 0.000 0.638 60 A CB -0.975 18.070 19.000 0.074 0.000 0.812 60 A HN 0.639 nan 8.150 nan 0.000 0.446 61 F N 0.934 120.886 119.950 0.003 0.000 2.084 61 F HA -0.104 4.423 4.527 0.000 0.000 0.296 61 F C 2.208 178.003 175.800 -0.008 0.000 1.111 61 F CA 2.223 60.223 58.000 -0.001 0.000 1.224 61 F CB -0.213 38.788 39.000 0.001 0.000 0.991 61 F HN 0.175 nan 8.300 nan 0.000 0.471 62 K N 1.233 121.718 120.400 0.143 0.000 2.034 62 K HA -0.303 4.017 4.320 0.000 0.000 0.214 62 K C 2.190 178.752 176.600 -0.064 0.000 1.051 62 K CA 2.371 58.668 56.287 0.016 0.000 0.931 62 K CB -0.674 31.866 32.500 0.067 0.000 0.715 62 K HN 0.328 nan 8.250 nan 0.000 0.446 63 K N 0.535 120.917 120.400 -0.029 0.000 2.020 63 K HA -0.243 4.078 4.320 0.000 0.000 0.212 63 K C 2.224 178.779 176.600 -0.075 0.000 1.050 63 K CA 2.141 58.405 56.287 -0.039 0.000 0.929 63 K CB -0.268 32.224 32.500 -0.013 0.000 0.714 63 K HN 0.209 nan 8.250 nan 0.000 0.443 64 K N 0.178 120.516 120.400 -0.103 0.000 2.057 64 K HA -0.146 4.174 4.320 0.000 0.000 0.207 64 K C 2.218 178.712 176.600 -0.177 0.000 1.049 64 K CA 1.778 57.988 56.287 -0.129 0.000 0.931 64 K CB -0.071 32.346 32.500 -0.138 0.000 0.714 64 K HN 0.220 nan 8.250 nan 0.000 0.440 65 M N 0.677 120.111 119.600 -0.277 0.000 2.108 65 M HA -0.174 4.306 4.480 0.000 0.000 0.261 65 M C 2.246 178.456 176.300 -0.150 0.000 1.066 65 M CA 1.848 56.987 55.300 -0.268 0.000 1.107 65 M CB -0.195 32.185 32.600 -0.366 0.000 1.356 65 M HN 0.194 nan 8.290 nan 0.000 0.406 66 V N -3.056 116.787 119.914 -0.117 0.000 2.488 66 V HA -0.105 4.015 4.120 0.000 0.000 0.246 66 V C 1.632 177.691 176.094 -0.058 0.000 1.046 66 V CA 1.450 63.704 62.300 -0.076 0.000 1.053 66 V CB -0.914 30.872 31.823 -0.061 0.000 0.679 66 V HN 0.413 nan 8.190 nan 0.000 0.458 67 E N 1.053 121.218 120.200 -0.058 0.000 2.107 67 E HA -0.108 4.242 4.350 0.000 0.000 0.191 67 E C 1.906 178.481 176.600 -0.041 0.000 0.982 67 E CA 1.225 57.601 56.400 -0.041 0.000 0.809 67 E CB -0.117 29.561 29.700 -0.037 0.000 0.756 67 E HN 0.603 nan 8.360 nan 0.000 0.459 68 N N 0.624 119.291 118.700 -0.056 0.000 2.457 68 N HA -0.000 4.740 4.740 0.000 0.000 0.180 68 N C 0.096 175.581 175.510 -0.042 0.000 1.050 68 N CA 0.362 53.382 53.050 -0.049 0.000 0.906 68 N CB -0.005 38.446 38.487 -0.060 0.000 0.968 68 N HN 0.022 nan 8.380 nan 0.000 0.445 69 A N 1.494 124.287 122.820 -0.046 0.000 2.462 69 A HA 0.069 4.389 4.320 0.000 0.000 0.243 69 A C 1.389 178.959 177.584 -0.023 0.000 1.076 69 A CA -0.220 51.796 52.037 -0.035 0.000 0.773 69 A CB 0.348 19.327 19.000 -0.035 0.000 1.010 69 A HN 0.376 nan 8.150 nan 0.000 0.493 70 K N 1.215 121.605 120.400 -0.017 0.000 2.243 70 K HA 0.086 4.406 4.320 0.000 0.000 0.201 70 K C 0.014 176.610 176.600 -0.008 0.000 1.051 70 K CA 0.903 57.184 56.287 -0.011 0.000 0.970 70 K CB 0.105 32.600 32.500 -0.009 0.000 0.755 70 K HN 0.515 nan 8.250 nan 0.000 0.465 71 K N 1.235 121.631 120.400 -0.007 0.000 2.471 71 K HA 0.365 4.685 4.320 0.000 0.000 0.252 71 K C -1.228 175.371 176.600 -0.001 0.000 0.938 71 K CA -0.734 55.552 56.287 -0.003 0.000 0.796 71 K CB 2.033 34.531 32.500 -0.002 0.000 1.161 71 K HN -0.024 nan 8.250 nan 0.000 0.425 72 I N 2.586 123.153 120.570 -0.005 0.000 2.493 72 I HA 0.368 4.538 4.170 0.000 0.000 0.298 72 I C -0.094 176.018 176.117 -0.009 0.000 0.998 72 I CA -0.558 60.735 61.300 -0.012 0.000 1.137 72 I CB 1.860 39.837 38.000 -0.039 0.000 1.310 72 I HN 0.660 nan 8.210 nan 0.000 0.445 73 E N 3.510 123.715 120.200 0.009 0.000 2.343 73 E HA 0.614 4.964 4.350 0.000 0.000 0.270 73 E C -1.439 175.143 176.600 -0.030 0.000 0.895 73 E CA -0.747 55.653 56.400 -0.001 0.000 0.767 73 E CB 3.267 32.964 29.700 -0.006 0.000 1.248 73 E HN 0.200 nan 8.360 nan 0.000 0.440 74 V N 1.598 121.437 119.914 -0.125 0.000 2.495 74 V HA 0.318 4.438 4.120 0.000 0.000 0.298 74 V C -0.615 175.360 176.094 -0.198 0.000 1.031 74 V CA -0.503 61.600 62.300 -0.330 0.000 0.871 74 V CB 1.701 33.104 31.823 -0.701 0.000 0.988 74 V HN 0.658 nan 8.190 nan 0.000 0.432 75 E N 4.049 124.174 120.200 -0.126 0.000 2.279 75 E HA 0.434 4.784 4.350 0.000 0.000 0.252 75 E C -1.278 175.317 176.600 -0.008 0.000 0.894 75 E CA -0.564 55.852 56.400 0.027 0.000 0.785 75 E CB 0.885 30.793 29.700 0.347 0.000 1.237 75 E HN 0.480 nan 8.360 nan 0.000 0.418 76 F N 2.148 122.129 119.950 0.052 0.000 2.496 76 F HA 0.090 4.617 4.527 0.001 0.000 0.344 76 F C 1.356 177.239 175.800 0.138 0.000 1.155 76 F CA 0.301 58.342 58.000 0.069 0.000 1.302 76 F CB 0.420 39.451 39.000 0.052 0.000 1.159 76 F HN 0.484 nan 8.300 nan 0.000 0.595 77 D N 0.742 121.326 120.400 0.306 0.000 2.507 77 D HA 0.139 4.779 4.640 0.000 0.000 0.280 77 D C 0.799 177.221 176.300 0.203 0.000 1.219 77 D CA -0.302 53.858 54.000 0.266 0.000 1.085 77 D CB 0.856 41.789 40.800 0.223 0.000 1.134 77 D HN 0.589 nan 8.370 nan 0.000 0.583 78 K N -0.727 119.761 120.400 0.147 0.000 2.404 78 K HA 0.288 4.608 4.320 0.000 0.000 0.194 78 K C 0.927 177.575 176.600 0.080 0.000 1.023 78 K CA -0.391 55.959 56.287 0.105 0.000 1.094 78 K CB 0.416 32.963 32.500 0.079 0.000 0.841 78 K HN 0.192 nan 8.250 nan 0.000 0.523 79 G N 1.018 109.871 108.800 0.088 0.000 2.543 79 G HA2 0.121 4.081 3.960 0.000 0.000 0.267 79 G HA3 0.121 4.081 3.960 0.000 0.000 0.267 79 G C -0.947 173.993 174.900 0.067 0.000 1.406 79 G CA -0.810 44.327 45.100 0.062 0.000 1.048 79 G HN 0.222 nan 8.290 nan 0.000 0.548 80 Q N -0.742 119.092 119.800 0.056 0.000 2.315 80 Q HA 0.153 4.493 4.340 0.000 0.000 0.289 80 Q C 0.674 176.751 176.000 0.130 0.000 1.044 80 Q CA 0.425 56.273 55.803 0.075 0.000 0.920 80 Q CB 1.074 29.855 28.738 0.072 0.000 1.214 80 Q HN 0.382 nan 8.270 nan 0.000 0.392 81 R N 0.162 120.707 120.500 0.075 0.000 2.362 81 R HA 0.058 4.399 4.340 0.000 0.000 0.227 81 R C 0.025 176.402 176.300 0.128 0.000 0.905 81 R CA 0.434 56.596 56.100 0.103 0.000 1.067 81 R CB 0.797 30.987 30.300 -0.184 0.000 1.078 81 R HN 0.717 nan 8.270 nan 0.000 0.516 82 T N -1.805 112.798 114.554 0.081 0.000 2.933 82 T HA 0.345 4.696 4.350 0.000 0.000 0.305 82 T C -0.785 173.949 174.700 0.058 0.000 1.092 82 T CA -1.229 60.895 62.100 0.039 0.000 1.008 82 T CB 2.179 71.043 68.868 -0.007 0.000 1.102 82 T HN 0.004 nan 8.240 nan 0.000 0.469 83 D N 1.259 121.661 120.400 0.003 0.000 2.478 83 D HA 0.228 4.868 4.640 0.000 0.000 0.269 83 D C 1.328 177.596 176.300 -0.052 0.000 1.232 83 D CA -0.948 53.036 54.000 -0.026 0.000 1.059 83 D CB 0.737 41.461 40.800 -0.126 0.000 1.104 83 D HN 0.767 nan 8.370 nan 0.000 0.566 84 K N -1.114 119.191 120.400 -0.158 0.000 2.439 84 K HA -0.126 4.194 4.320 0.000 0.000 0.197 84 K C 0.735 177.077 176.600 -0.430 0.000 1.041 84 K CA 0.853 56.956 56.287 -0.306 0.000 0.970 84 K CB -0.444 31.823 32.500 -0.389 0.000 0.773 84 K HN 0.363 nan 8.250 nan 0.000 0.479 85 Y N 0.741 121.023 120.300 -0.030 0.000 2.466 85 Y HA 0.253 4.803 4.550 0.001 0.000 0.272 85 Y C 1.436 177.310 175.900 -0.044 0.000 1.169 85 Y CA 0.168 58.246 58.100 -0.036 0.000 1.285 85 Y CB 0.630 39.064 38.460 -0.043 0.000 1.078 85 Y HN 0.364 nan 8.280 nan 0.000 0.523 86 G N 0.719 109.540 108.800 0.034 0.000 2.143 86 G HA2 -0.291 3.669 3.960 0.000 0.000 0.249 86 G HA3 -0.291 3.669 3.960 0.000 0.000 0.249 86 G C 0.250 175.125 174.900 -0.042 0.000 0.981 86 G CA -0.422 44.675 45.100 -0.005 0.000 0.665 86 G HN 0.322 nan 8.290 nan 0.000 0.528 87 R N 0.499 120.981 120.500 -0.031 0.000 2.340 87 R HA 0.479 4.819 4.340 0.000 0.000 0.300 87 R C 1.140 177.337 176.300 -0.172 0.000 1.069 87 R CA 0.106 56.138 56.100 -0.113 0.000 0.984 87 R CB 0.860 31.128 30.300 -0.054 0.000 1.003 87 R HN 0.301 nan 8.270 nan 0.000 0.459 88 G N 3.442 111.994 108.800 -0.413 0.000 2.340 88 G HA2 0.120 4.080 3.960 0.000 0.000 0.245 88 G HA3 0.120 4.080 3.960 0.000 0.000 0.245 88 G C -0.124 174.747 174.900 -0.050 0.000 1.294 88 G CA -0.434 44.454 45.100 -0.354 0.000 0.896 88 G HN 0.411 nan 8.290 nan 0.000 0.522 89 L N 2.285 123.580 121.223 0.121 0.000 2.264 89 L HA 0.630 4.970 4.340 0.000 0.000 0.287 89 L C 0.494 177.356 176.870 -0.013 0.000 1.039 89 L CA -0.356 54.511 54.840 0.045 0.000 0.829 89 L CB 1.010 43.104 42.059 0.057 0.000 1.211 89 L HN 0.676 nan 8.230 nan 0.000 0.427 90 A N 2.740 125.465 122.820 -0.159 0.000 2.594 90 A HA 0.733 5.053 4.320 0.000 0.000 0.291 90 A C -1.723 175.627 177.584 -0.390 0.000 1.105 90 A CA -0.544 51.285 52.037 -0.345 0.000 0.694 90 A CB 1.018 19.716 19.000 -0.504 0.000 1.291 90 A HN 0.421 nan 8.150 nan 0.000 0.410 91 Y N 0.953 121.209 120.300 -0.073 0.000 2.316 91 Y HA 0.485 5.034 4.550 -0.000 0.000 0.331 91 Y C 0.424 176.198 175.900 -0.210 0.000 1.083 91 Y CA -0.404 57.623 58.100 -0.121 0.000 1.206 91 Y CB 0.698 39.166 38.460 0.014 0.000 1.195 91 Y HN 0.309 nan 8.280 nan 0.000 0.497 92 I N 4.478 124.943 120.570 -0.175 0.000 2.404 92 I HA 0.247 4.417 4.170 0.000 0.000 0.293 92 I C -0.804 175.138 176.117 -0.292 0.000 0.992 92 I CA -1.423 59.766 61.300 -0.185 0.000 1.149 92 I CB 0.897 38.785 38.000 -0.187 0.000 1.315 92 I HN 0.528 nan 8.210 nan 0.000 0.446 93 Y N 3.522 123.773 120.300 -0.081 0.000 2.409 93 Y HA 0.675 5.224 4.550 -0.000 0.000 0.339 93 Y C 0.371 176.229 175.900 -0.070 0.000 1.033 93 Y CA -0.924 57.138 58.100 -0.063 0.000 1.094 93 Y CB 2.026 40.452 38.460 -0.057 0.000 1.210 93 Y HN 0.623 nan 8.280 nan 0.000 0.456 94 A N 1.949 124.811 122.820 0.071 0.000 2.319 94 A HA 0.559 4.879 4.320 0.000 0.000 0.310 94 A C -0.588 177.014 177.584 0.032 0.000 1.152 94 A CA -0.750 51.298 52.037 0.019 0.000 0.783 94 A CB 0.233 19.211 19.000 -0.037 0.000 1.184 94 A HN 0.896 nan 8.150 nan 0.000 0.474 95 D N 1.955 122.368 120.400 0.023 0.000 2.701 95 D HA -0.212 4.429 4.640 0.000 0.000 0.235 95 D C 1.218 177.537 176.300 0.032 0.000 1.155 95 D CA 2.584 56.593 54.000 0.014 0.000 0.649 95 D CB -1.257 39.542 40.800 -0.002 0.000 1.050 95 D HN 1.933 nan 8.370 nan 0.000 0.425 96 G N -1.084 107.752 108.800 0.061 0.000 2.189 96 G HA2 -0.366 3.594 3.960 0.000 0.000 0.267 96 G HA3 -0.366 3.594 3.960 0.000 0.000 0.267 96 G C 0.235 175.244 174.900 0.182 0.000 0.975 96 G CA 0.743 45.886 45.100 0.071 0.000 0.644 96 G HN 0.373 nan 8.290 nan 0.000 0.537 97 K N 0.327 120.817 120.400 0.151 0.000 2.185 97 K HA 0.478 4.799 4.320 0.000 0.000 0.269 97 K C 0.354 176.976 176.600 0.037 0.000 0.987 97 K CA -0.845 55.505 56.287 0.104 0.000 0.865 97 K CB 1.512 34.031 32.500 0.031 0.000 1.090 97 K HN 0.309 nan 8.250 nan 0.000 0.450 98 M N 4.188 123.726 119.600 -0.103 0.000 2.227 98 M HA -0.033 4.447 4.480 0.000 0.000 0.349 98 M C 0.886 177.043 176.300 -0.238 0.000 1.443 98 M CA -0.028 54.978 55.300 -0.490 0.000 1.110 98 M CB 0.728 32.952 32.600 -0.626 0.000 1.773 98 M HN 0.361 nan 8.290 nan 0.000 0.463 99 V N 5.480 125.259 119.914 -0.226 0.000 2.343 99 V HA -0.304 3.816 4.120 0.000 0.000 0.247 99 V C 1.857 177.932 176.094 -0.033 0.000 1.051 99 V CA 2.228 64.476 62.300 -0.086 0.000 1.036 99 V CB -1.034 30.736 31.823 -0.089 0.000 0.654 99 V HN 0.866 nan 8.190 nan 0.000 0.451 100 N N 0.128 118.783 118.700 -0.075 0.000 2.043 100 N HA -0.268 4.472 4.740 0.000 0.000 0.193 100 N C 1.982 177.494 175.510 0.002 0.000 1.037 100 N CA 1.653 54.699 53.050 -0.006 0.000 0.851 100 N CB -0.212 38.312 38.487 0.060 0.000 1.027 100 N HN 0.615 nan 8.380 nan 0.000 0.422 101 E N 1.156 121.329 120.200 -0.046 0.000 2.085 101 E HA -0.169 4.181 4.350 0.000 0.000 0.194 101 E C 2.055 178.659 176.600 0.008 0.000 0.994 101 E CA 1.034 57.414 56.400 -0.033 0.000 0.801 101 E CB -0.024 29.624 29.700 -0.086 0.000 0.743 101 E HN 0.347 nan 8.360 nan 0.000 0.453 102 A N 1.040 123.888 122.820 0.047 0.000 1.877 102 A HA -0.176 4.145 4.320 0.000 0.000 0.216 102 A C 2.209 179.874 177.584 0.134 0.000 1.186 102 A CA 1.245 53.373 52.037 0.152 0.000 0.620 102 A CB -0.734 18.422 19.000 0.259 0.000 0.822 102 A HN 0.298 nan 8.150 nan 0.000 0.443 103 L N -0.643 120.666 121.223 0.143 0.000 2.012 103 L HA -0.196 4.144 4.340 0.000 0.000 0.210 103 L C 2.561 179.384 176.870 -0.078 0.000 1.073 103 L CA 1.333 56.169 54.840 -0.007 0.000 0.748 103 L CB -0.598 41.498 42.059 0.062 0.000 0.891 103 L HN 0.264 nan 8.230 nan 0.000 0.431 104 V N -0.374 119.533 119.914 -0.011 0.000 2.307 104 V HA -0.247 3.873 4.120 0.000 0.000 0.245 104 V C 2.632 178.729 176.094 0.005 0.000 1.045 104 V CA 1.739 64.049 62.300 0.017 0.000 1.024 104 V CB -0.549 31.294 31.823 0.035 0.000 0.651 104 V HN 0.398 nan 8.190 nan 0.000 0.449 105 R N 0.696 121.184 120.500 -0.019 0.000 2.127 105 R HA -0.187 4.153 4.340 0.000 0.000 0.238 105 R C 2.054 178.318 176.300 -0.061 0.000 1.134 105 R CA 1.607 57.689 56.100 -0.029 0.000 0.975 105 R CB -0.584 29.706 30.300 -0.017 0.000 0.865 105 R HN 0.517 nan 8.270 nan 0.000 0.447 106 Q N -0.672 119.043 119.800 -0.142 0.000 2.444 106 Q HA 0.159 4.499 4.340 0.000 0.000 0.206 106 Q C 0.470 176.352 176.000 -0.197 0.000 0.948 106 Q CA 0.803 56.459 55.803 -0.246 0.000 0.946 106 Q CB 0.101 28.487 28.738 -0.585 0.000 1.027 106 Q HN 0.512 nan 8.270 nan 0.000 0.513 107 G N 0.355 109.114 108.800 -0.067 0.000 2.249 107 G HA2 -0.261 3.699 3.960 0.000 0.000 0.273 107 G HA3 -0.261 3.699 3.960 0.000 0.000 0.273 107 G C 0.266 175.018 174.900 -0.246 0.000 1.036 107 G CA 0.707 45.804 45.100 -0.004 0.000 0.824 107 G HN 0.441 nan 8.290 nan 0.000 0.504 108 L N -0.802 120.279 121.223 -0.237 0.000 2.728 108 L HA 0.648 4.988 4.340 0.000 0.000 0.238 108 L C 1.089 177.871 176.870 -0.146 0.000 1.143 108 L CA 0.565 55.263 54.840 -0.237 0.000 0.937 108 L CB 0.225 42.117 42.059 -0.277 0.000 1.225 108 L HN 0.590 nan 8.230 nan 0.000 0.507 109 A N -0.092 122.662 122.820 -0.111 0.000 2.604 109 A HA 0.664 4.984 4.320 0.000 0.000 0.295 109 A C -1.180 176.395 177.584 -0.014 0.000 1.067 109 A CA -0.723 51.276 52.037 -0.063 0.000 0.683 109 A CB 1.486 20.473 19.000 -0.021 0.000 1.281 109 A HN 0.021 nan 8.150 nan 0.000 0.407 110 K N 0.454 120.846 120.400 -0.014 0.000 2.123 110 K HA 0.650 4.970 4.320 0.000 0.000 0.248 110 K C -0.644 175.985 176.600 0.048 0.000 0.969 110 K CA -0.838 55.491 56.287 0.071 0.000 0.882 110 K CB 1.968 34.481 32.500 0.022 0.000 1.080 110 K HN 0.372 nan 8.250 nan 0.000 0.441 111 V N 1.929 121.879 119.914 0.060 0.000 2.614 111 V HA 0.187 4.307 4.120 0.000 0.000 0.291 111 V C 0.320 176.391 176.094 -0.039 0.000 1.049 111 V CA -0.242 62.071 62.300 0.021 0.000 1.038 111 V CB 0.968 32.803 31.823 0.021 0.000 0.980 111 V HN 0.906 nan 8.190 nan 0.000 0.481 112 A N 4.328 127.134 122.820 -0.023 0.000 2.252 112 A HA 0.703 5.023 4.320 0.000 0.000 0.305 112 A C -0.682 176.871 177.584 -0.051 0.000 1.097 112 A CA -0.505 51.506 52.037 -0.043 0.000 0.849 112 A CB 0.244 19.269 19.000 0.041 0.000 1.142 112 A HN 0.666 nan 8.150 nan 0.000 0.499 113 Y N -0.063 120.283 120.300 0.077 0.000 2.578 113 Y HA 0.209 4.760 4.550 0.000 0.000 0.339 113 Y C 0.991 176.955 175.900 0.107 0.000 1.231 113 Y CA 0.430 58.581 58.100 0.085 0.000 1.461 113 Y CB 0.297 38.808 38.460 0.084 0.000 1.323 113 Y HN 0.337 nan 8.280 nan 0.000 0.590 114 V N 3.993 124.070 119.914 0.271 0.000 2.694 114 V HA -0.178 3.942 4.120 0.000 0.000 0.306 114 V C -0.502 175.731 176.094 0.232 0.000 1.054 114 V CA 0.187 62.611 62.300 0.207 0.000 1.161 114 V CB -0.505 31.407 31.823 0.148 0.000 0.916 114 V HN 0.606 nan 8.190 nan 0.000 0.490 115 Y N 5.850 126.200 120.300 0.083 0.000 2.328 115 Y HA 0.425 4.976 4.550 0.001 0.000 0.333 115 Y C 0.573 176.499 175.900 0.043 0.000 0.958 115 Y CA -1.454 56.681 58.100 0.059 0.000 1.167 115 Y CB 0.828 39.319 38.460 0.052 0.000 1.151 115 Y HN 0.674 nan 8.280 nan 0.000 0.470 116 K N 4.504 124.671 120.400 -0.388 0.000 3.077 116 K HA -0.219 4.101 4.320 0.000 0.000 0.264 116 K C 0.854 177.394 176.600 -0.100 0.000 1.008 116 K CA 1.078 57.165 56.287 -0.334 0.000 0.740 116 K CB -2.038 30.114 32.500 -0.580 0.000 1.273 116 K HN 1.502 nan 8.250 nan 0.000 0.477 117 G N -0.635 108.146 108.800 -0.031 0.000 2.176 117 G HA2 -0.354 3.607 3.960 0.000 0.000 0.253 117 G HA3 -0.354 3.607 3.960 0.000 0.000 0.253 117 G C -0.004 174.931 174.900 0.059 0.000 0.979 117 G CA 0.282 45.391 45.100 0.015 0.000 0.641 117 G HN 0.509 nan 8.290 nan 0.000 0.530 118 N N 1.666 120.419 118.700 0.088 0.000 2.968 118 N HA 0.392 5.132 4.740 0.000 0.000 0.271 118 N C 0.857 176.454 175.510 0.144 0.000 1.174 118 N CA 0.205 53.327 53.050 0.120 0.000 1.096 118 N CB 0.224 38.784 38.487 0.122 0.000 1.403 118 N HN 0.498 nan 8.380 nan 0.000 0.522 119 N N -0.729 118.051 118.700 0.132 0.000 2.160 119 N HA 0.012 4.752 4.740 0.000 0.000 0.226 119 N C 0.639 176.211 175.510 0.103 0.000 1.256 119 N CA -0.166 52.962 53.050 0.129 0.000 0.890 119 N CB 0.072 38.613 38.487 0.090 0.000 1.116 119 N HN -0.007 nan 8.380 nan 0.000 0.517 120 T N 0.135 114.731 114.554 0.070 0.000 2.720 120 T HA -0.127 4.223 4.350 0.000 0.000 0.268 120 T C 0.535 175.118 174.700 -0.194 0.000 1.037 120 T CA 1.419 63.447 62.100 -0.120 0.000 1.144 120 T CB -0.290 68.401 68.868 -0.294 0.000 0.864 120 T HN 0.422 nan 8.240 nan 0.000 0.444 121 H N 0.309 119.403 119.070 0.041 0.000 2.505 121 H HA 0.308 4.865 4.556 0.001 0.000 0.289 121 H C 1.832 177.181 175.328 0.035 0.000 1.052 121 H CA -0.123 55.882 56.048 -0.072 0.000 1.156 121 H CB 0.028 29.565 29.762 -0.375 0.000 1.507 121 H HN 0.550 nan 8.280 nan 0.000 0.548 122 E N 0.837 121.132 120.200 0.158 0.000 2.051 122 E HA -0.181 4.170 4.350 0.000 0.000 0.192 122 E C 1.359 178.008 176.600 0.082 0.000 0.991 122 E CA 0.928 57.403 56.400 0.125 0.000 0.799 122 E CB 0.494 30.256 29.700 0.103 0.000 0.748 122 E HN 0.207 nan 8.360 nan 0.000 0.449 123 Q N 0.409 120.250 119.800 0.067 0.000 2.079 123 Q HA -0.132 4.208 4.340 0.000 0.000 0.200 123 Q C 2.317 178.337 176.000 0.034 0.000 0.974 123 Q CA 0.691 56.519 55.803 0.042 0.000 0.840 123 Q CB -0.569 28.189 28.738 0.034 0.000 0.898 123 Q HN 0.304 nan 8.270 nan 0.000 0.430 124 L N 0.500 121.751 121.223 0.048 0.000 2.021 124 L HA -0.206 4.135 4.340 0.000 0.000 0.215 124 L C 2.077 178.951 176.870 0.007 0.000 1.074 124 L CA 1.686 56.538 54.840 0.020 0.000 0.760 124 L CB -0.610 41.454 42.059 0.008 0.000 0.889 124 L HN 0.178 nan 8.230 nan 0.000 0.433 125 L N -1.374 119.869 121.223 0.033 0.000 2.109 125 L HA -0.112 4.229 4.340 0.000 0.000 0.207 125 L C 2.714 179.593 176.870 0.015 0.000 1.086 125 L CA 0.587 55.444 54.840 0.030 0.000 0.760 125 L CB -0.638 41.463 42.059 0.070 0.000 0.910 125 L HN 0.193 nan 8.230 nan 0.000 0.437 126 R N 0.715 121.223 120.500 0.014 0.000 2.120 126 R HA -0.127 4.213 4.340 0.000 0.000 0.234 126 R C 2.151 178.429 176.300 -0.037 0.000 1.123 126 R CA 1.124 57.218 56.100 -0.010 0.000 0.975 126 R CB -0.360 29.936 30.300 -0.006 0.000 0.866 126 R HN 0.434 nan 8.270 nan 0.000 0.446 127 K N 0.262 120.645 120.400 -0.028 0.000 2.001 127 K HA -0.034 4.286 4.320 0.000 0.000 0.208 127 K C 2.178 178.745 176.600 -0.055 0.000 1.048 127 K CA 1.351 57.613 56.287 -0.042 0.000 0.932 127 K CB -0.203 32.281 32.500 -0.027 0.000 0.715 127 K HN 0.096 nan 8.250 nan 0.000 0.437 128 A N 1.633 124.429 122.820 -0.040 0.000 1.917 128 A HA -0.274 4.046 4.320 0.000 0.000 0.219 128 A C 2.086 179.633 177.584 -0.061 0.000 1.182 128 A CA 1.935 53.947 52.037 -0.041 0.000 0.633 128 A CB -0.525 18.462 19.000 -0.022 0.000 0.819 128 A HN 0.448 nan 8.150 nan 0.000 0.448 129 E N -0.318 119.848 120.200 -0.058 0.000 2.072 129 E HA -0.075 4.276 4.350 0.000 0.000 0.191 129 E C 2.158 178.597 176.600 -0.268 0.000 0.985 129 E CA 0.891 57.242 56.400 -0.082 0.000 0.801 129 E CB -0.256 29.433 29.700 -0.019 0.000 0.750 129 E HN 0.532 nan 8.360 nan 0.000 0.452 130 A N 0.845 123.533 122.820 -0.220 0.000 1.908 130 A HA -0.266 4.054 4.320 0.000 0.000 0.218 130 A C 2.127 179.553 177.584 -0.264 0.000 1.181 130 A CA 1.850 53.730 52.037 -0.263 0.000 0.627 130 A CB -0.625 18.276 19.000 -0.164 0.000 0.818 130 A HN 0.295 nan 8.150 nan 0.000 0.445 131 Q N -0.233 119.457 119.800 -0.184 0.000 2.016 131 Q HA -0.013 4.328 4.340 0.000 0.000 0.200 131 Q C 2.132 178.033 176.000 -0.165 0.000 0.978 131 Q CA 2.238 57.954 55.803 -0.145 0.000 0.833 131 Q CB -0.699 27.985 28.738 -0.091 0.000 0.895 131 Q HN 0.544 nan 8.270 nan 0.000 0.427 132 A N 0.781 123.500 122.820 -0.169 0.000 1.917 132 A HA -0.283 4.037 4.320 0.000 0.000 0.219 132 A C 2.095 179.509 177.584 -0.283 0.000 1.182 132 A CA 2.063 54.018 52.037 -0.136 0.000 0.633 132 A CB -0.716 18.282 19.000 -0.003 0.000 0.819 132 A HN 0.431 nan 8.150 nan 0.000 0.448 133 K N -0.351 119.646 120.400 -0.671 0.000 2.062 133 K HA -0.133 4.187 4.320 0.000 0.000 0.205 133 K C 2.167 178.557 176.600 -0.351 0.000 1.051 133 K CA 1.589 57.344 56.287 -0.886 0.000 0.941 133 K CB -0.187 31.552 32.500 -1.268 0.000 0.719 133 K HN 0.439 nan 8.250 nan 0.000 0.440 134 K N 0.997 121.232 120.400 -0.277 0.000 2.147 134 K HA -0.140 4.180 4.320 0.000 0.000 0.205 134 K C 1.066 177.608 176.600 -0.097 0.000 1.049 134 K CA 1.620 57.814 56.287 -0.155 0.000 0.936 134 K CB 0.135 32.556 32.500 -0.132 0.000 0.722 134 K HN 0.232 nan 8.250 nan 0.000 0.446 135 E N 0.659 120.804 120.200 -0.091 0.000 2.502 135 E HA -0.018 4.333 4.350 0.000 0.000 0.194 135 E C -0.592 176.003 176.600 -0.008 0.000 1.062 135 E CA 0.035 56.409 56.400 -0.043 0.000 0.867 135 E CB 0.198 29.875 29.700 -0.038 0.000 0.888 135 E HN 0.178 nan 8.360 nan 0.000 0.510 136 K N 0.920 121.325 120.400 0.008 0.000 3.177 136 K HA -0.209 4.111 4.320 0.000 0.000 0.266 136 K C -0.423 176.228 176.600 0.084 0.000 0.937 136 K CA 0.331 56.664 56.287 0.078 0.000 0.702 136 K CB -1.449 31.082 32.500 0.052 0.000 1.365 136 K HN 0.321 nan 8.250 nan 0.000 0.466 137 L N 1.340 122.625 121.223 0.103 0.000 2.292 137 L HA 0.085 4.425 4.340 0.000 0.000 0.284 137 L C 1.138 177.970 176.870 -0.063 0.000 1.065 137 L CA 0.314 55.171 54.840 0.029 0.000 0.806 137 L CB 0.685 42.755 42.059 0.018 0.000 1.175 137 L HN 0.488 nan 8.230 nan 0.000 0.431 138 N N 2.232 120.802 118.700 -0.216 0.000 1.414 138 N HA -0.401 4.339 4.740 0.000 0.000 0.142 138 N C 1.206 176.111 175.510 -1.008 0.000 0.587 138 N CA 2.122 54.763 53.050 -0.682 0.000 1.068 138 N CB -0.754 37.324 38.487 -0.682 0.000 1.317 138 N HN 0.592 nan 8.380 nan 0.000 0.463 139 I N -0.821 119.075 120.570 -1.125 0.000 2.399 139 I HA -0.236 3.934 4.170 0.000 0.000 0.254 139 I C 1.115 176.839 176.117 -0.655 0.000 1.146 139 I CA 1.603 62.371 61.300 -0.888 0.000 1.412 139 I CB -0.433 37.017 38.000 -0.918 0.000 1.076 139 I HN 0.422 nan 8.210 nan 0.000 0.432 140 W N 0.974 122.146 121.300 -0.213 0.000 3.353 140 W HA 0.088 4.748 4.660 -0.000 0.000 0.304 140 W C 1.627 178.100 176.519 -0.077 0.000 1.273 140 W CA -0.336 56.941 57.345 -0.114 0.000 1.773 140 W CB -0.158 29.238 29.460 -0.107 0.000 1.095 140 W HN 0.025 nan 8.180 nan 0.000 0.676 141 S N 0.000 115.734 115.700 0.057 0.000 2.498 141 S HA 0.000 4.470 4.470 0.000 0.000 0.327 141 S CA 0.000 58.246 58.200 0.077 0.000 1.107 141 S CB 0.000 63.239 63.200 0.066 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517