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 3knh_1_L DATA FIRST_RESID 2 DATA SEQUENCE PTINQLVRKG REKVRKKSKV PALKGAPFRR GVCTVVRTVT PKKPNSALRK DATA SEQUENCE VAKVRLTSGY EVTAYIPGEG HNLQEHSVVL IRGGRVKDLP GVRYHIVRGV DATA SEQUENCE YDAAGVKDRK KSRSKYGTKK PKEAA 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.299 177.300 -0.001 0.000 1.155 2 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 2 P CB 0.000 31.699 31.700 -0.001 0.000 0.726 3 T N -0.763 113.791 114.554 -0.001 0.000 2.777 3 T HA -0.063 4.287 4.350 0.000 0.000 0.273 3 T C 1.730 176.429 174.700 -0.001 0.000 1.016 3 T CA -0.173 61.927 62.100 -0.001 0.000 1.156 3 T CB 0.376 69.243 68.868 -0.001 0.000 1.019 3 T HN 0.066 nan 8.240 nan 0.000 0.503 4 I N 3.155 123.724 120.570 -0.001 0.000 2.181 4 I HA -0.396 3.774 4.170 0.000 0.000 0.240 4 I C 2.634 178.751 176.117 -0.001 0.000 1.006 4 I CA 2.501 63.801 61.300 -0.001 0.000 1.284 4 I CB -1.927 36.073 38.000 -0.001 0.000 0.990 4 I HN 0.941 nan 8.210 nan 0.000 0.408 5 N N 0.321 119.020 118.700 -0.001 0.000 2.094 5 N HA -0.256 4.484 4.740 0.000 0.000 0.191 5 N C 1.901 177.410 175.510 -0.001 0.000 1.023 5 N CA 1.620 54.669 53.050 -0.001 0.000 0.857 5 N CB 0.046 38.532 38.487 -0.001 0.000 1.013 5 N HN 0.538 nan 8.380 nan 0.000 0.426 6 Q N 0.523 120.323 119.800 -0.001 0.000 2.014 6 Q HA -0.132 4.208 4.340 0.000 0.000 0.207 6 Q C 2.330 178.329 176.000 -0.001 0.000 0.993 6 Q CA 1.534 57.336 55.803 -0.001 0.000 0.850 6 Q CB -0.156 28.581 28.738 -0.001 0.000 0.916 6 Q HN 0.411 nan 8.270 nan 0.000 0.417 7 L N 0.110 121.332 121.223 -0.001 0.000 2.263 7 L HA -0.217 4.123 4.340 0.000 0.000 0.216 7 L C 2.182 179.052 176.870 -0.001 0.000 1.111 7 L CA 0.498 55.338 54.840 -0.001 0.000 0.773 7 L CB -0.306 41.752 42.059 -0.001 0.000 0.906 7 L HN 0.141 nan 8.230 nan 0.000 0.439 8 V N -0.416 119.497 119.914 -0.001 0.000 2.270 8 V HA -0.226 3.894 4.120 0.000 0.000 0.245 8 V C 2.427 178.520 176.094 -0.001 0.000 1.043 8 V CA 1.613 63.912 62.300 -0.001 0.000 1.014 8 V CB -0.539 31.283 31.823 -0.001 0.000 0.645 8 V HN 0.448 nan 8.190 nan 0.000 0.447 9 R N 0.383 120.883 120.500 -0.001 0.000 2.150 9 R HA -0.072 4.268 4.340 0.000 0.000 0.197 9 R C 2.288 178.587 176.300 -0.001 0.000 1.084 9 R CA 0.941 57.041 56.100 -0.001 0.000 0.998 9 R CB -0.806 29.494 30.300 -0.001 0.000 0.737 9 R HN 0.182 nan 8.270 nan 0.000 0.503 10 K N 0.352 120.751 120.400 -0.001 0.000 2.090 10 K HA -0.154 4.166 4.320 0.000 0.000 0.218 10 K C 0.901 177.501 176.600 -0.001 0.000 1.055 10 K CA 1.591 57.878 56.287 -0.001 0.000 0.941 10 K CB -1.172 31.328 32.500 -0.001 0.000 0.722 10 K HN 0.747 nan 8.250 nan 0.000 0.458 11 G N 0.749 109.548 108.800 -0.001 0.000 2.825 11 G HA2 -0.250 3.710 3.960 0.000 0.000 0.686 11 G HA3 -0.250 3.710 3.960 0.000 0.000 0.686 11 G C -0.860 174.040 174.900 -0.001 0.000 1.362 11 G CA -0.323 44.776 45.100 -0.001 0.000 0.975 11 G HN 0.125 nan 8.290 nan 0.000 0.594 12 R N 0.837 121.336 120.500 -0.001 0.000 2.694 12 R HA 0.288 4.628 4.340 0.000 0.000 0.268 12 R C 0.687 176.986 176.300 -0.002 0.000 1.061 12 R CA -0.148 55.951 56.100 -0.002 0.000 1.133 12 R CB 0.733 31.032 30.300 -0.002 0.000 1.020 12 R HN 0.787 nan 8.270 nan 0.000 0.475 13 E N 1.651 121.850 120.200 -0.002 0.000 2.166 13 E HA 0.091 4.441 4.350 0.000 0.000 0.275 13 E C -0.665 175.933 176.600 -0.002 0.000 0.941 13 E CA -0.721 55.678 56.400 -0.002 0.000 0.784 13 E CB 1.049 30.749 29.700 -0.001 0.000 1.115 13 E HN 0.021 nan 8.360 nan 0.000 0.399 14 K N 4.045 124.444 120.400 -0.002 0.000 2.339 14 K HA 0.031 4.351 4.320 0.000 0.000 0.286 14 K C 1.118 177.716 176.600 -0.003 0.000 1.050 14 K CA 0.073 56.358 56.287 -0.003 0.000 0.956 14 K CB 1.170 33.669 32.500 -0.003 0.000 0.990 14 K HN 0.552 nan 8.250 nan 0.000 0.475 15 V N 2.843 122.755 119.914 -0.003 0.000 2.219 15 V HA -0.135 3.985 4.120 0.000 0.000 0.248 15 V C 0.698 176.790 176.094 -0.003 0.000 1.053 15 V CA 1.386 63.684 62.300 -0.004 0.000 1.009 15 V CB -0.755 31.066 31.823 -0.004 0.000 0.636 15 V HN 1.098 nan 8.190 nan 0.000 0.445 16 R N 0.991 121.488 120.500 -0.004 0.000 1.654 16 R HA -0.133 4.207 4.340 0.000 0.000 0.396 16 R C -0.079 176.218 176.300 -0.004 0.000 1.258 16 R CA 0.748 56.845 56.100 -0.004 0.000 1.036 16 R CB -0.705 29.593 30.300 -0.003 0.000 3.126 16 R HN 0.944 nan 8.270 nan 0.000 0.490 17 K N 3.278 123.674 120.400 -0.006 0.000 2.154 17 K HA 0.288 4.608 4.320 0.000 0.000 0.264 17 K C -0.381 176.215 176.600 -0.007 0.000 1.008 17 K CA -0.671 55.611 56.287 -0.008 0.000 0.937 17 K CB 0.849 33.343 32.500 -0.010 0.000 1.002 17 K HN 0.183 nan 8.250 nan 0.000 0.469 18 K N 0.877 121.273 120.400 -0.007 0.000 2.295 18 K HA 0.046 4.366 4.320 0.000 0.000 0.270 18 K C -0.214 176.381 176.600 -0.007 0.000 1.011 18 K CA 0.007 56.291 56.287 -0.004 0.000 0.953 18 K CB 1.169 33.667 32.500 -0.004 0.000 0.956 18 K HN 0.646 nan 8.250 nan 0.000 0.477 19 S N 2.028 117.727 115.700 -0.002 0.000 2.422 19 S HA 0.066 4.536 4.470 0.000 0.000 0.283 19 S C 0.717 175.311 174.600 -0.010 0.000 1.163 19 S CA -0.349 57.848 58.200 -0.005 0.000 1.054 19 S CB 0.116 63.319 63.200 0.005 0.000 0.967 19 S HN 0.551 nan 8.310 nan 0.000 0.499 20 K N 3.574 123.957 120.400 -0.028 0.000 2.574 20 K HA 0.152 4.472 4.320 0.000 0.000 0.193 20 K C -0.595 175.960 176.600 -0.074 0.000 1.035 20 K CA 0.318 56.575 56.287 -0.051 0.000 0.982 20 K CB 0.084 32.547 32.500 -0.063 0.000 0.795 20 K HN 0.496 nan 8.250 nan 0.000 0.491 21 V N 1.235 121.133 119.914 -0.027 0.000 2.781 21 V HA 0.120 4.240 4.120 0.000 0.000 0.289 21 V C -2.709 173.453 176.094 0.113 0.000 1.275 21 V CA -1.152 61.157 62.300 0.015 0.000 0.936 21 V CB 2.139 33.934 31.823 -0.048 0.000 1.074 21 V HN 0.016 nan 8.190 nan 0.000 0.444 22 P HA 0.295 nan 4.420 nan 0.000 0.220 22 P C 0.574 177.897 177.300 0.039 0.000 1.806 22 P CA 0.064 63.224 63.100 0.100 0.000 0.976 22 P CB 0.645 32.489 31.700 0.240 0.000 1.952 23 A N 1.734 124.605 122.820 0.085 0.000 2.238 23 A HA 0.111 4.431 4.320 0.000 0.000 0.208 23 A C 0.595 178.128 177.584 -0.085 0.000 1.177 23 A CA 0.246 52.313 52.037 0.050 0.000 0.804 23 A CB -0.660 18.409 19.000 0.114 0.000 0.823 23 A HN 0.227 nan 8.150 nan 0.000 0.482 24 L N -2.529 118.604 121.223 -0.150 0.000 0.631 24 L HA -0.271 4.069 4.340 0.000 0.000 0.356 24 L C 1.022 177.829 176.870 -0.106 0.000 1.053 24 L CA 1.425 56.153 54.840 -0.187 0.000 1.222 24 L CB -1.431 40.448 42.059 -0.299 0.000 0.053 24 L HN 0.638 nan 8.230 nan 0.000 0.105 25 K N -0.309 120.037 120.400 -0.091 0.000 3.086 25 K HA -0.271 4.050 4.320 0.000 0.000 0.288 25 K C 1.072 177.641 176.600 -0.052 0.000 1.127 25 K CA 1.556 57.807 56.287 -0.059 0.000 0.854 25 K CB -1.664 30.808 32.500 -0.047 0.000 1.213 25 K HN 1.525 nan 8.250 nan 0.000 0.456 26 G N 0.465 109.232 108.800 -0.055 0.000 2.450 26 G HA2 -0.243 3.717 3.960 0.000 0.000 0.302 26 G HA3 -0.243 3.717 3.960 0.000 0.000 0.302 26 G C 0.191 175.054 174.900 -0.062 0.000 0.957 26 G CA 0.839 45.908 45.100 -0.051 0.000 1.005 26 G HN 0.752 nan 8.290 nan 0.000 0.514 27 A N -0.356 122.424 122.820 -0.066 0.000 2.306 27 A HA 0.811 5.131 4.320 0.000 0.000 0.314 27 A C -0.249 177.246 177.584 -0.148 0.000 1.164 27 A CA -1.004 50.984 52.037 -0.081 0.000 0.822 27 A CB 1.113 20.087 19.000 -0.043 0.000 1.130 27 A HN 0.123 nan 8.150 nan 0.000 0.496 28 P HA 0.011 nan 4.420 nan 0.000 0.216 28 P C -0.468 176.297 177.300 -0.892 0.000 1.153 28 P CA 1.276 64.004 63.100 -0.620 0.000 0.848 28 P CB 0.066 31.350 31.700 -0.693 0.000 0.787 29 F N -1.840 118.119 119.950 0.015 0.000 2.578 29 F HA 0.584 5.111 4.527 0.000 0.000 0.311 29 F C 0.353 176.163 175.800 0.018 0.000 1.094 29 F CA -1.088 56.922 58.000 0.016 0.000 0.923 29 F CB 1.705 40.706 39.000 0.003 0.000 1.230 29 F HN -0.447 nan 8.300 nan 0.000 0.450 30 R N 1.733 122.370 120.500 0.229 0.000 2.686 30 R HA 0.589 4.929 4.340 0.000 0.000 0.286 30 R C -0.623 175.759 176.300 0.136 0.000 0.969 30 R CA -0.702 55.472 56.100 0.123 0.000 0.898 30 R CB 1.906 32.229 30.300 0.038 0.000 1.183 30 R HN 0.808 nan 8.270 nan 0.000 0.456 31 R N 1.343 121.921 120.500 0.130 0.000 2.517 31 R HA 0.758 5.098 4.340 0.000 0.000 0.250 31 R C -0.653 175.701 176.300 0.090 0.000 1.213 31 R CA 0.025 56.226 56.100 0.168 0.000 1.146 31 R CB 1.019 31.415 30.300 0.160 0.000 1.279 31 R HN 0.822 nan 8.270 nan 0.000 0.597 32 G N -0.580 108.270 108.800 0.082 0.000 2.321 32 G HA2 0.312 4.272 3.960 0.000 0.000 0.298 32 G HA3 0.312 4.272 3.960 0.000 0.000 0.298 32 G C -1.858 173.059 174.900 0.029 0.000 1.385 32 G CA -0.636 44.485 45.100 0.035 0.000 0.856 32 G HN 0.502 nan 8.290 nan 0.000 0.584 33 V N -1.339 118.578 119.914 0.005 0.000 2.864 33 V HA 0.629 4.749 4.120 0.000 0.000 0.314 33 V C 0.301 176.376 176.094 -0.032 0.000 1.073 33 V CA -0.978 61.319 62.300 -0.006 0.000 0.956 33 V CB 1.627 33.446 31.823 -0.008 0.000 1.023 33 V HN 1.223 nan 8.190 nan 0.000 0.435 34 C N 1.436 120.707 119.300 -0.048 0.000 2.265 34 C HA 0.456 4.916 4.460 0.000 0.000 0.332 34 C C 2.071 176.993 174.990 -0.114 0.000 1.248 34 C CA 0.219 59.199 59.018 -0.063 0.000 1.727 34 C CB -0.230 27.483 27.740 -0.045 0.000 2.348 34 C HN 1.103 nan 8.230 nan 0.000 0.519 35 T N 1.441 115.938 114.554 -0.095 0.000 2.737 35 T HA -0.027 4.323 4.350 0.000 0.000 0.265 35 T C 0.550 175.192 174.700 -0.096 0.000 1.038 35 T CA 1.364 63.397 62.100 -0.112 0.000 1.144 35 T CB -0.049 68.778 68.868 -0.068 0.000 0.866 35 T HN 0.534 nan 8.240 nan 0.000 0.434 36 V N 0.738 120.617 119.914 -0.058 0.000 2.876 36 V HA 0.569 4.689 4.120 0.000 0.000 0.312 36 V C -0.226 175.855 176.094 -0.021 0.000 1.085 36 V CA -0.956 61.324 62.300 -0.034 0.000 0.945 36 V CB 2.439 34.251 31.823 -0.018 0.000 1.017 36 V HN 0.170 nan 8.190 nan 0.000 0.428 37 V N 3.122 123.034 119.914 -0.005 0.000 2.759 37 V HA 0.312 4.432 4.120 0.000 0.000 0.342 37 V C 0.805 176.915 176.094 0.028 0.000 1.228 37 V CA -0.262 62.045 62.300 0.011 0.000 1.302 37 V CB -0.084 31.761 31.823 0.035 0.000 1.496 37 V HN 0.829 nan 8.190 nan 0.000 0.628 38 R N 0.690 121.202 120.500 0.020 0.000 3.445 38 R HA 0.224 4.564 4.340 0.000 0.000 0.244 38 R C 0.311 176.636 176.300 0.042 0.000 1.011 38 R CA 0.989 57.107 56.100 0.029 0.000 1.124 38 R CB 0.286 30.602 30.300 0.026 0.000 0.927 38 R HN 0.454 nan 8.270 nan 0.000 0.474 39 T N -0.114 114.468 114.554 0.046 0.000 3.193 39 T HA 0.445 4.795 4.350 0.000 0.000 0.332 39 T C -1.215 173.519 174.700 0.056 0.000 1.208 39 T CA -0.358 61.776 62.100 0.057 0.000 1.080 39 T CB 0.816 69.716 68.868 0.052 0.000 1.180 39 T HN 0.474 nan 8.240 nan 0.000 0.469 40 V N 2.116 122.073 119.914 0.071 0.000 3.084 40 V HA 1.010 5.130 4.120 0.000 0.000 0.311 40 V C -0.719 175.412 176.094 0.061 0.000 1.311 40 V CA -0.504 61.832 62.300 0.061 0.000 1.062 40 V CB 1.764 33.624 31.823 0.061 0.000 1.113 40 V HN 1.089 nan 8.190 nan 0.000 0.468 41 T N 0.298 114.880 114.554 0.047 0.000 2.841 41 T HA 0.717 5.067 4.350 0.000 0.000 0.283 41 T C -2.631 172.088 174.700 0.031 0.000 1.000 41 T CA -1.499 60.625 62.100 0.039 0.000 0.977 41 T CB 1.184 70.069 68.868 0.029 0.000 0.979 41 T HN 0.956 nan 8.240 nan 0.000 0.446 42 P HA 0.199 nan 4.420 nan 0.000 0.271 42 P C 0.269 177.572 177.300 0.005 0.000 1.244 42 P CA -0.568 62.539 63.100 0.012 0.000 0.793 42 P CB 1.265 32.972 31.700 0.013 0.000 0.984 43 K N 0.646 121.043 120.400 -0.004 0.000 3.098 43 K HA -0.024 4.296 4.320 0.000 0.000 0.297 43 K C 1.766 178.364 176.600 -0.004 0.000 1.088 43 K CA -0.024 56.260 56.287 -0.006 0.000 1.451 43 K CB -0.363 32.129 32.500 -0.013 0.000 1.804 43 K HN 0.206 nan 8.250 nan 0.000 0.594 44 K N -0.093 120.303 120.400 -0.006 0.000 2.008 44 K HA -0.221 4.099 4.320 0.000 0.000 0.233 44 K C -1.026 175.574 176.600 -0.002 0.000 0.945 44 K CA 2.756 59.040 56.287 -0.005 0.000 1.024 44 K CB -0.792 31.704 32.500 -0.007 0.000 0.687 44 K HN 0.413 nan 8.250 nan 0.000 0.545 45 P HA 0.201 nan 4.420 nan 0.000 0.310 45 P C -1.257 176.045 177.300 0.004 0.000 1.351 45 P CA -0.085 63.015 63.100 0.001 0.000 1.116 45 P CB 0.543 32.244 31.700 0.001 0.000 1.589 46 N N 0.458 119.160 118.700 0.003 0.000 2.488 46 N HA 0.338 5.078 4.740 0.000 0.000 0.274 46 N C -0.502 175.015 175.510 0.012 0.000 1.111 46 N CA -0.017 53.038 53.050 0.007 0.000 0.974 46 N CB 0.603 39.093 38.487 0.005 0.000 1.089 46 N HN -0.136 nan 8.380 nan 0.000 0.465 47 S N 1.427 117.136 115.700 0.016 0.000 2.707 47 S HA 0.771 5.241 4.470 0.000 0.000 0.303 47 S C -0.890 173.725 174.600 0.026 0.000 1.132 47 S CA -0.315 57.896 58.200 0.019 0.000 1.046 47 S CB 0.828 64.037 63.200 0.016 0.000 1.004 47 S HN 0.736 nan 8.310 nan 0.000 0.483 48 A N 4.010 126.850 122.820 0.034 0.000 3.963 48 A HA 0.766 5.086 4.320 0.000 0.000 0.283 48 A C -2.246 175.368 177.584 0.050 0.000 1.085 48 A CA -0.566 51.497 52.037 0.043 0.000 0.591 48 A CB 0.595 19.627 19.000 0.054 0.000 1.632 48 A HN 0.748 nan 8.150 nan 0.000 0.761 49 L N 0.984 122.246 121.223 0.065 0.000 2.563 49 L HA 0.439 4.779 4.340 0.000 0.000 0.259 49 L C -0.710 176.221 176.870 0.101 0.000 1.034 49 L CA -0.342 54.540 54.840 0.069 0.000 0.899 49 L CB 0.656 42.747 42.059 0.053 0.000 1.159 49 L HN 0.626 nan 8.230 nan 0.000 0.456 50 R N 1.534 122.114 120.500 0.135 0.000 2.543 50 R HA 0.303 4.643 4.340 0.000 0.000 0.277 50 R C 0.007 176.400 176.300 0.155 0.000 1.074 50 R CA -0.617 55.615 56.100 0.220 0.000 1.076 50 R CB 0.452 30.965 30.300 0.354 0.000 0.993 50 R HN 0.143 nan 8.270 nan 0.000 0.459 51 K N 1.708 122.157 120.400 0.081 0.000 2.250 51 K HA 0.301 4.621 4.320 0.000 0.000 0.285 51 K C -0.595 175.896 176.600 -0.181 0.000 1.097 51 K CA -0.158 56.119 56.287 -0.017 0.000 0.913 51 K CB 0.710 33.236 32.500 0.044 0.000 1.179 51 K HN 0.214 nan 8.250 nan 0.000 0.462 52 V N 0.932 120.824 119.914 -0.037 0.000 2.960 52 V HA 0.862 4.983 4.120 0.000 0.000 0.315 52 V C -0.591 175.484 176.094 -0.031 0.000 1.087 52 V CA -1.275 61.016 62.300 -0.015 0.000 0.982 52 V CB 2.067 33.961 31.823 0.118 0.000 1.039 52 V HN 0.660 nan 8.190 nan 0.000 0.437 53 A N 2.530 125.331 122.820 -0.032 0.000 2.375 53 A HA 0.654 4.974 4.320 0.000 0.000 0.295 53 A C -0.611 176.967 177.584 -0.009 0.000 1.066 53 A CA -0.742 51.276 52.037 -0.031 0.000 0.722 53 A CB 1.101 20.060 19.000 -0.069 0.000 1.206 53 A HN 0.737 nan 8.150 nan 0.000 0.435 54 K N 0.930 121.325 120.400 -0.008 0.000 2.185 54 K HA 0.605 4.925 4.320 0.000 0.000 0.271 54 K C -0.858 175.726 176.600 -0.027 0.000 1.013 54 K CA -0.202 56.080 56.287 -0.009 0.000 0.943 54 K CB 1.477 33.971 32.500 -0.010 0.000 0.998 54 K HN 0.429 nan 8.250 nan 0.000 0.468 55 V N 2.317 122.212 119.914 -0.032 0.000 2.971 55 V HA 0.297 4.417 4.120 0.000 0.000 0.309 55 V C -0.890 175.182 176.094 -0.037 0.000 1.130 55 V CA -0.963 61.314 62.300 -0.038 0.000 0.964 55 V CB 2.181 33.983 31.823 -0.035 0.000 1.029 55 V HN 0.689 nan 8.190 nan 0.000 0.427 56 R N 3.705 124.187 120.500 -0.030 0.000 2.229 56 R HA 0.637 4.977 4.340 0.000 0.000 0.328 56 R C -0.880 175.417 176.300 -0.006 0.000 1.009 56 R CA -0.375 55.716 56.100 -0.016 0.000 0.864 56 R CB 0.552 30.841 30.300 -0.019 0.000 1.085 56 R HN 0.529 nan 8.270 nan 0.000 0.453 57 L N 2.334 123.562 121.223 0.008 0.000 2.440 57 L HA 0.438 4.778 4.340 0.000 0.000 0.262 57 L C 0.771 177.653 176.870 0.020 0.000 1.072 57 L CA -0.485 54.361 54.840 0.009 0.000 0.798 57 L CB 1.134 43.191 42.059 -0.004 0.000 1.307 57 L HN 0.764 nan 8.230 nan 0.000 0.475 58 T N -2.427 112.135 114.554 0.015 0.000 3.471 58 T HA 0.427 4.777 4.350 0.000 0.000 0.355 58 T C 0.324 175.028 174.700 0.007 0.000 1.775 58 T CA 0.089 62.197 62.100 0.014 0.000 1.305 58 T CB -0.319 68.556 68.868 0.012 0.000 1.171 58 T HN 0.678 nan 8.240 nan 0.000 0.776 59 S N -0.700 115.012 115.700 0.019 0.000 2.436 59 S HA 0.378 4.848 4.470 0.000 0.000 0.207 59 S C 1.547 176.207 174.600 0.100 0.000 0.847 59 S CA -0.076 58.124 58.200 0.001 0.000 1.623 59 S CB -0.765 62.383 63.200 -0.086 0.000 1.267 59 S HN 1.632 nan 8.310 nan 0.000 0.591 60 G N 0.786 109.659 108.800 0.122 0.000 2.304 60 G HA2 -0.337 3.623 3.960 0.000 0.000 0.252 60 G HA3 -0.337 3.623 3.960 0.000 0.000 0.252 60 G C 0.053 175.086 174.900 0.222 0.000 1.014 60 G CA 0.484 45.682 45.100 0.163 0.000 0.619 60 G HN 0.559 nan 8.290 nan 0.000 0.525 61 Y N 0.694 120.978 120.300 -0.026 0.000 2.296 61 Y HA 0.570 5.120 4.550 -0.000 0.000 0.343 61 Y C 1.062 176.931 175.900 -0.052 0.000 1.292 61 Y CA -0.305 57.774 58.100 -0.035 0.000 1.490 61 Y CB 0.628 39.062 38.460 -0.044 0.000 1.359 61 Y HN 0.258 nan 8.280 nan 0.000 0.599 62 E N 1.137 121.360 120.200 0.039 0.000 2.712 62 E HA 0.422 4.772 4.350 0.000 0.000 0.372 62 E C -1.757 174.829 176.600 -0.024 0.000 1.058 62 E CA -0.205 56.189 56.400 -0.010 0.000 0.747 62 E CB 0.390 30.075 29.700 -0.025 0.000 1.596 62 E HN 0.449 nan 8.360 nan 0.000 0.380 63 V N -0.076 119.813 119.914 -0.040 0.000 3.369 63 V HA 0.685 4.805 4.120 0.000 0.000 0.301 63 V C 0.511 176.610 176.094 0.008 0.000 1.184 63 V CA -0.418 61.882 62.300 0.001 0.000 1.013 63 V CB 1.292 33.142 31.823 0.045 0.000 1.230 63 V HN 0.519 nan 8.190 nan 0.000 0.464 64 T N -0.563 114.035 114.554 0.073 0.000 2.882 64 T HA 0.766 5.116 4.350 0.000 0.000 0.287 64 T C -0.325 174.448 174.700 0.121 0.000 0.992 64 T CA 0.143 62.288 62.100 0.074 0.000 1.076 64 T CB 0.909 69.825 68.868 0.079 0.000 0.961 64 T HN 1.830 nan 8.240 nan 0.000 0.490 65 A N 3.541 126.414 122.820 0.089 0.000 2.359 65 A HA 0.587 4.907 4.320 0.000 0.000 0.303 65 A C -1.125 176.526 177.584 0.111 0.000 1.066 65 A CA -0.836 51.273 52.037 0.121 0.000 0.730 65 A CB 0.850 19.889 19.000 0.065 0.000 1.211 65 A HN 0.911 nan 8.150 nan 0.000 0.439 66 Y N 2.376 122.678 120.300 0.002 0.000 2.411 66 Y HA 0.452 5.002 4.550 0.000 0.000 0.333 66 Y C 0.179 176.104 175.900 0.041 0.000 1.186 66 Y CA -0.237 57.861 58.100 -0.003 0.000 1.381 66 Y CB 0.608 39.024 38.460 -0.073 0.000 1.273 66 Y HN 0.528 nan 8.280 nan 0.000 0.546 67 I N 8.886 128.997 120.570 -0.764 0.000 2.316 67 I HA 0.256 4.426 4.170 0.000 0.000 0.286 67 I C -2.362 173.413 176.117 -0.569 0.000 1.107 67 I CA -2.017 58.949 61.300 -0.555 0.000 1.219 67 I CB 0.103 37.708 38.000 -0.658 0.000 1.455 67 I HN 0.450 nan 8.210 nan 0.000 0.498 68 P HA 0.214 nan 4.420 nan 0.000 0.266 68 P C 0.593 178.083 177.300 0.316 0.000 1.195 68 P CA 0.602 63.868 63.100 0.277 0.000 0.768 68 P CB 0.774 32.618 31.700 0.242 0.000 0.838 69 G N 1.795 110.842 108.800 0.412 0.000 2.526 69 G HA2 -0.130 3.830 3.960 0.000 0.000 0.250 69 G HA3 -0.130 3.830 3.960 0.000 0.000 0.250 69 G C -1.191 173.774 174.900 0.109 0.000 1.289 69 G CA -0.733 44.504 45.100 0.229 0.000 0.947 69 G HN 0.537 nan 8.290 nan 0.000 0.517 70 E N 0.709 120.932 120.200 0.037 0.000 2.081 70 E HA 0.547 4.897 4.350 0.000 0.000 0.276 70 E C 0.780 177.406 176.600 0.045 0.000 0.950 70 E CA 1.323 57.739 56.400 0.026 0.000 0.776 70 E CB 0.607 30.289 29.700 -0.029 0.000 1.094 70 E HN 2.196 nan 8.360 nan 0.000 0.402 71 G N 3.411 112.234 108.800 0.039 0.000 2.894 71 G HA2 -0.154 3.806 3.960 0.000 0.000 0.247 71 G HA3 -0.154 3.806 3.960 0.000 0.000 0.247 71 G C -0.514 174.393 174.900 0.012 0.000 1.442 71 G CA 0.052 45.100 45.100 -0.087 0.000 0.897 71 G HN 0.956 nan 8.290 nan 0.000 0.550 72 H N -2.451 116.615 119.070 -0.007 0.000 2.837 72 H HA 0.150 4.706 4.556 0.000 0.000 0.255 72 H C 0.804 176.131 175.328 -0.001 0.000 1.434 72 H CA -0.094 55.952 56.048 -0.003 0.000 1.113 72 H CB -0.347 29.410 29.762 -0.009 0.000 1.757 72 H HN 0.704 nan 8.280 nan 0.000 0.469 73 N N 0.534 119.343 118.700 0.181 0.000 2.530 73 N HA 0.137 4.877 4.740 0.000 0.000 0.216 73 N C -0.024 175.608 175.510 0.204 0.000 1.031 73 N CA -0.073 53.045 53.050 0.112 0.000 1.063 73 N CB 1.016 39.552 38.487 0.081 0.000 1.346 73 N HN 0.414 nan 8.380 nan 0.000 0.515 74 L N 2.191 123.522 121.223 0.179 0.000 3.362 74 L HA -0.245 4.095 4.340 0.000 0.000 0.551 74 L C -0.570 176.368 176.870 0.113 0.000 1.003 74 L CA 0.443 55.358 54.840 0.126 0.000 1.186 74 L CB -1.102 40.994 42.059 0.062 0.000 1.013 74 L HN 0.546 nan 8.230 nan 0.000 0.600 75 Q N 1.239 121.084 119.800 0.076 0.000 2.418 75 Q HA 0.447 4.787 4.340 0.000 0.000 0.276 75 Q C -0.071 175.956 176.000 0.045 0.000 1.081 75 Q CA -0.941 54.901 55.803 0.065 0.000 0.864 75 Q CB 2.055 30.835 28.738 0.070 0.000 1.384 75 Q HN 0.484 nan 8.270 nan 0.000 0.467 76 E N 0.540 120.760 120.200 0.032 0.000 2.376 76 E HA -0.065 4.285 4.350 0.000 0.000 0.266 76 E C -0.989 175.614 176.600 0.006 0.000 1.009 76 E CA 0.467 56.835 56.400 -0.052 0.000 0.902 76 E CB 0.119 29.780 29.700 -0.065 0.000 0.972 76 E HN 0.688 nan 8.360 nan 0.000 0.439 77 H N 0.524 119.600 119.070 0.009 0.000 3.046 77 H HA -0.115 4.442 4.556 0.000 0.000 0.249 77 H C -0.977 174.355 175.328 0.006 0.000 1.247 77 H CA 0.608 56.658 56.048 0.004 0.000 1.100 77 H CB -1.410 28.353 29.762 0.002 0.000 1.245 77 H HN 0.205 nan 8.280 nan 0.000 0.343 78 S N 0.999 116.737 115.700 0.065 0.000 2.438 78 S HA 0.462 4.932 4.470 0.000 0.000 0.293 78 S C 0.410 175.039 174.600 0.049 0.000 1.141 78 S CA -0.694 57.542 58.200 0.059 0.000 1.080 78 S CB 0.822 64.051 63.200 0.049 0.000 0.978 78 S HN 0.269 nan 8.310 nan 0.000 0.479 79 V N 5.869 125.815 119.914 0.052 0.000 2.583 79 V HA 0.650 4.770 4.120 0.000 0.000 0.287 79 V C 0.281 176.475 176.094 0.166 0.000 1.051 79 V CA -0.203 62.125 62.300 0.047 0.000 1.010 79 V CB 0.725 32.515 31.823 -0.055 0.000 0.988 79 V HN 0.756 nan 8.190 nan 0.000 0.478 80 V N 2.428 122.492 119.914 0.251 0.000 3.189 80 V HA 0.525 4.645 4.120 0.000 0.000 0.302 80 V C -1.428 174.836 176.094 0.283 0.000 1.612 80 V CA -0.945 61.578 62.300 0.371 0.000 1.021 80 V CB 1.947 33.845 31.823 0.124 0.000 1.084 80 V HN 0.511 nan 8.190 nan 0.000 0.478 81 L N 1.864 123.105 121.223 0.030 0.000 2.329 81 L HA 0.644 4.984 4.340 0.000 0.000 0.279 81 L C -0.991 175.901 176.870 0.037 0.000 1.014 81 L CA -0.438 54.391 54.840 -0.019 0.000 0.814 81 L CB 1.583 43.466 42.059 -0.292 0.000 1.257 81 L HN 0.531 nan 8.230 nan 0.000 0.424 82 I N 4.410 125.049 120.570 0.115 0.000 2.377 82 I HA 0.347 4.517 4.170 0.000 0.000 0.293 82 I C 1.053 177.352 176.117 0.303 0.000 0.987 82 I CA -0.122 61.273 61.300 0.159 0.000 1.185 82 I CB 1.551 39.583 38.000 0.054 0.000 1.341 82 I HN 0.680 nan 8.210 nan 0.000 0.455 83 R N 3.894 124.590 120.500 0.326 0.000 2.279 83 R HA 0.288 4.628 4.340 0.000 0.000 0.195 83 R C 0.567 177.029 176.300 0.269 0.000 0.905 83 R CA 0.704 57.020 56.100 0.360 0.000 1.044 83 R CB 0.493 30.981 30.300 0.313 0.000 1.056 83 R HN 0.892 nan 8.270 nan 0.000 0.535 84 G N -0.509 108.486 108.800 0.326 0.000 2.850 84 G HA2 0.158 4.118 3.960 0.000 0.000 0.686 84 G HA3 0.158 4.118 3.960 0.000 0.000 0.686 84 G C -0.033 174.921 174.900 0.090 0.000 1.164 84 G CA -0.359 44.823 45.100 0.136 0.000 0.826 84 G HN 0.785 nan 8.290 nan 0.000 0.586 85 G N 1.561 110.329 108.800 -0.053 0.000 2.486 85 G HA2 0.555 4.515 3.960 0.000 0.000 0.220 85 G HA3 0.555 4.515 3.960 0.000 0.000 0.220 85 G C 0.155 174.976 174.900 -0.131 0.000 1.313 85 G CA 0.398 45.508 45.100 0.015 0.000 1.187 85 G HN 2.068 nan 8.290 nan 0.000 0.599 86 R N -0.220 120.168 120.500 -0.187 0.000 3.393 86 R HA 0.454 4.794 4.340 0.000 0.000 0.268 86 R C -0.037 176.125 176.300 -0.231 0.000 0.986 86 R CA 0.118 56.087 56.100 -0.218 0.000 1.158 86 R CB 0.055 30.260 30.300 -0.157 0.000 1.076 86 R HN 0.808 nan 8.270 nan 0.000 0.495 87 V N 0.008 119.802 119.914 -0.199 0.000 2.653 87 V HA 0.117 4.237 4.120 0.000 0.000 0.298 87 V C 0.475 176.488 176.094 -0.135 0.000 1.097 87 V CA -0.891 61.284 62.300 -0.208 0.000 0.908 87 V CB 1.422 33.039 31.823 -0.343 0.000 1.024 87 V HN 0.854 nan 8.190 nan 0.000 0.435 88 K N 3.814 124.155 120.400 -0.099 0.000 1.981 88 K HA -0.223 4.097 4.320 0.000 0.000 0.228 88 K C 1.411 177.973 176.600 -0.064 0.000 1.050 88 K CA 2.806 59.053 56.287 -0.067 0.000 1.001 88 K CB -0.240 32.230 32.500 -0.050 0.000 0.738 88 K HN 0.714 nan 8.250 nan 0.000 0.447 89 D N 0.076 120.438 120.400 -0.065 0.000 2.228 89 D HA -0.148 4.492 4.640 0.000 0.000 0.203 89 D C 0.242 176.515 176.300 -0.045 0.000 0.988 89 D CA 1.031 55.003 54.000 -0.047 0.000 0.864 89 D CB -0.112 40.663 40.800 -0.041 0.000 0.928 89 D HN 0.276 nan 8.370 nan 0.000 0.469 90 L N 1.691 122.870 121.223 -0.074 0.000 2.353 90 L HA 0.278 4.618 4.340 0.000 0.000 0.269 90 L C -2.349 174.493 176.870 -0.047 0.000 1.085 90 L CA -1.845 52.964 54.840 -0.051 0.000 0.938 90 L CB 0.991 43.013 42.059 -0.062 0.000 1.312 90 L HN -0.353 nan 8.230 nan 0.000 0.429 91 P HA 0.072 nan 4.420 nan 0.000 0.257 91 P C 0.886 178.176 177.300 -0.016 0.000 1.227 91 P CA 0.611 63.696 63.100 -0.025 0.000 0.981 91 P CB 0.636 32.327 31.700 -0.015 0.000 1.044 92 G N 1.717 110.501 108.800 -0.025 0.000 3.330 92 G HA2 -0.189 3.771 3.960 0.000 0.000 0.197 92 G HA3 -0.189 3.771 3.960 0.000 0.000 0.197 92 G C -0.106 174.789 174.900 -0.007 0.000 1.284 92 G CA -0.418 44.678 45.100 -0.006 0.000 0.921 92 G HN 0.360 nan 8.290 nan 0.000 0.466 93 V N 2.384 122.294 119.914 -0.007 0.000 2.486 93 V HA 0.213 4.333 4.120 0.000 0.000 0.290 93 V C 1.305 177.333 176.094 -0.109 0.000 0.991 93 V CA 1.315 63.614 62.300 -0.002 0.000 1.142 93 V CB 0.396 32.212 31.823 -0.012 0.000 0.926 93 V HN 0.517 nan 8.190 nan 0.000 0.472 94 R N 3.261 123.665 120.500 -0.160 0.000 2.596 94 R HA 0.334 4.674 4.340 0.000 0.000 0.369 94 R C -1.138 174.721 176.300 -0.734 0.000 1.042 94 R CA -0.128 55.694 56.100 -0.463 0.000 1.120 94 R CB 0.653 30.603 30.300 -0.584 0.000 1.353 94 R HN 0.722 nan 8.270 nan 0.000 0.564 95 Y N -1.029 119.229 120.300 -0.069 0.000 2.479 95 Y HA 0.359 4.909 4.550 -0.000 0.000 0.338 95 Y C -0.259 175.625 175.900 -0.027 0.000 1.055 95 Y CA -1.168 56.924 58.100 -0.014 0.000 1.023 95 Y CB 1.265 39.747 38.460 0.037 0.000 1.287 95 Y HN -0.032 nan 8.280 nan 0.000 0.447 96 H N 2.086 121.295 119.070 0.233 0.000 2.479 96 H HA 0.573 5.129 4.556 0.000 0.000 0.335 96 H C -0.549 174.859 175.328 0.132 0.000 1.142 96 H CA -0.645 55.517 56.048 0.190 0.000 1.234 96 H CB 1.406 31.246 29.762 0.130 0.000 1.503 96 H HN 0.532 nan 8.280 nan 0.000 0.510 97 I N 2.702 123.388 120.570 0.193 0.000 2.428 97 I HA 0.050 4.220 4.170 0.000 0.000 0.289 97 I C -0.207 175.930 176.117 0.033 0.000 1.019 97 I CA -0.640 60.706 61.300 0.077 0.000 1.351 97 I CB 1.132 39.131 38.000 -0.002 0.000 1.412 97 I HN 0.291 nan 8.210 nan 0.000 0.513 98 V N 7.712 127.615 119.914 -0.019 0.000 2.352 98 V HA 0.166 4.286 4.120 0.000 0.000 0.253 98 V C 0.853 176.875 176.094 -0.119 0.000 1.083 98 V CA -0.392 61.849 62.300 -0.099 0.000 0.993 98 V CB -0.700 30.996 31.823 -0.212 0.000 1.111 98 V HN 0.703 nan 8.190 nan 0.000 0.490 99 R N 2.925 123.378 120.500 -0.078 0.000 2.896 99 R HA 0.372 4.712 4.340 0.000 0.000 0.283 99 R C 1.403 177.661 176.300 -0.070 0.000 1.201 99 R CA 0.317 56.390 56.100 -0.044 0.000 1.178 99 R CB 0.019 30.330 30.300 0.019 0.000 1.152 99 R HN 0.955 nan 8.270 nan 0.000 0.590 100 G N -0.524 108.254 108.800 -0.036 0.000 2.341 100 G HA2 -0.228 3.732 3.960 0.000 0.000 0.292 100 G HA3 -0.228 3.732 3.960 0.000 0.000 0.292 100 G C -0.506 174.326 174.900 -0.112 0.000 1.021 100 G CA 0.423 45.493 45.100 -0.049 0.000 0.905 100 G HN 0.291 nan 8.290 nan 0.000 0.508 101 V N -0.500 119.333 119.914 -0.135 0.000 2.852 101 V HA 0.611 4.731 4.120 0.000 0.000 0.300 101 V C 0.542 176.557 176.094 -0.132 0.000 1.205 101 V CA -0.965 61.171 62.300 -0.274 0.000 0.940 101 V CB 0.947 32.470 31.823 -0.500 0.000 1.047 101 V HN 0.703 nan 8.190 nan 0.000 0.429 102 Y N 1.227 121.506 120.300 -0.035 0.000 3.337 102 Y HA -0.379 4.171 4.550 -0.000 0.000 0.378 102 Y C 1.648 177.542 175.900 -0.009 0.000 1.053 102 Y CA 0.430 58.518 58.100 -0.021 0.000 1.261 102 Y CB -0.553 37.894 38.460 -0.021 0.000 0.948 102 Y HN 0.721 nan 8.280 nan 0.000 0.550 103 D N 0.262 120.780 120.400 0.198 0.000 2.244 103 D HA -0.148 4.492 4.640 0.000 0.000 0.197 103 D C 0.755 177.108 176.300 0.088 0.000 1.006 103 D CA 1.777 55.839 54.000 0.104 0.000 0.888 103 D CB -0.513 40.333 40.800 0.076 0.000 0.912 103 D HN 0.566 nan 8.370 nan 0.000 0.452 104 A N 0.386 123.263 122.820 0.094 0.000 2.395 104 A HA 0.535 4.855 4.320 0.000 0.000 0.286 104 A C 0.483 178.094 177.584 0.046 0.000 1.193 104 A CA -0.043 52.031 52.037 0.061 0.000 0.852 104 A CB 0.295 19.316 19.000 0.035 0.000 1.118 104 A HN 0.161 nan 8.150 nan 0.000 0.524 105 A N 2.615 125.466 122.820 0.051 0.000 2.259 105 A HA 0.717 5.037 4.320 0.000 0.000 0.278 105 A C 0.870 178.478 177.584 0.040 0.000 1.107 105 A CA 0.124 52.185 52.037 0.040 0.000 0.828 105 A CB 0.059 19.083 19.000 0.041 0.000 1.111 105 A HN 1.482 nan 8.150 nan 0.000 0.498 106 G N -1.250 107.571 108.800 0.034 0.000 2.476 106 G HA2 0.488 4.448 3.960 0.000 0.000 0.286 106 G HA3 0.488 4.448 3.960 0.000 0.000 0.286 106 G C 0.028 174.960 174.900 0.055 0.000 1.177 106 G CA -0.343 44.785 45.100 0.047 0.000 0.870 106 G HN 0.893 nan 8.290 nan 0.000 0.528 107 V N 0.287 120.244 119.914 0.071 0.000 3.388 107 V HA 0.038 4.159 4.120 0.000 0.000 0.301 107 V C 0.943 177.050 176.094 0.022 0.000 1.160 107 V CA 0.203 62.530 62.300 0.045 0.000 1.277 107 V CB 0.419 32.252 31.823 0.017 0.000 1.018 107 V HN 0.709 nan 8.190 nan 0.000 0.504 108 K N 0.540 120.944 120.400 0.007 0.000 2.139 108 K HA 0.257 4.577 4.320 0.000 0.000 0.243 108 K C 0.133 176.726 176.600 -0.011 0.000 0.983 108 K CA -0.595 55.692 56.287 0.000 0.000 0.890 108 K CB 0.893 33.392 32.500 -0.001 0.000 1.090 108 K HN 0.802 nan 8.250 nan 0.000 0.445 109 D N 0.893 121.287 120.400 -0.010 0.000 2.782 109 D HA -0.209 4.431 4.640 0.000 0.000 0.231 109 D C -0.454 175.831 176.300 -0.025 0.000 1.163 109 D CA 1.007 54.998 54.000 -0.015 0.000 0.680 109 D CB -0.475 40.315 40.800 -0.016 0.000 1.062 109 D HN 0.283 nan 8.370 nan 0.000 0.425 110 R N 0.455 120.939 120.500 -0.027 0.000 2.560 110 R HA 0.418 4.758 4.340 0.000 0.000 0.270 110 R C 1.128 177.411 176.300 -0.028 0.000 1.074 110 R CA 0.196 56.268 56.100 -0.047 0.000 1.140 110 R CB 0.665 30.933 30.300 -0.054 0.000 1.073 110 R HN 0.027 nan 8.270 nan 0.000 0.527 111 K N 1.140 121.521 120.400 -0.031 0.000 2.598 111 K HA 0.145 4.465 4.320 0.000 0.000 0.214 111 K C 0.662 177.258 176.600 -0.007 0.000 1.575 111 K CA -0.087 56.191 56.287 -0.015 0.000 1.042 111 K CB 0.811 33.302 32.500 -0.015 0.000 1.338 111 K HN 0.317 nan 8.250 nan 0.000 0.590 112 K N 1.000 121.392 120.400 -0.013 0.000 2.315 112 K HA 0.170 4.490 4.320 0.000 0.000 0.215 112 K C 1.234 177.851 176.600 0.028 0.000 1.047 112 K CA 0.583 56.872 56.287 0.003 0.000 1.020 112 K CB 0.139 32.637 32.500 -0.004 0.000 1.211 112 K HN -0.204 nan 8.250 nan 0.000 0.462 113 S N 2.374 118.106 115.700 0.053 0.000 2.889 113 S HA -0.014 4.456 4.470 0.000 0.000 0.235 113 S C 0.940 175.619 174.600 0.132 0.000 0.978 113 S CA 0.252 58.518 58.200 0.110 0.000 1.010 113 S CB -0.547 62.773 63.200 0.199 0.000 0.799 113 S HN 0.228 nan 8.310 nan 0.000 0.534 114 R N 1.291 121.841 120.500 0.084 0.000 2.311 114 R HA -0.287 4.053 4.340 0.000 0.000 0.255 114 R C 2.491 178.838 176.300 0.079 0.000 1.101 114 R CA 1.963 58.109 56.100 0.077 0.000 0.948 114 R CB -1.528 28.796 30.300 0.040 0.000 0.943 114 R HN 0.565 nan 8.270 nan 0.000 0.448 115 S N 0.927 116.658 115.700 0.052 0.000 2.368 115 S HA -0.167 4.303 4.470 0.000 0.000 0.226 115 S C 0.635 175.241 174.600 0.010 0.000 1.044 115 S CA 1.328 59.542 58.200 0.024 0.000 1.062 115 S CB -0.050 63.158 63.200 0.013 0.000 0.931 115 S HN 0.301 nan 8.310 nan 0.000 0.440 116 K N -0.415 119.994 120.400 0.015 0.000 2.154 116 K HA 0.278 4.598 4.320 0.000 0.000 0.264 116 K C -0.145 176.457 176.600 0.004 0.000 1.008 116 K CA -0.052 56.172 56.287 -0.106 0.000 0.937 116 K CB 0.190 32.569 32.500 -0.202 0.000 1.002 116 K HN 0.487 nan 8.250 nan 0.000 0.469 117 Y N -0.645 119.638 120.300 -0.029 0.000 4.936 117 Y HA -0.251 4.299 4.550 0.000 0.000 0.260 117 Y C 0.750 176.636 175.900 -0.024 0.000 0.928 117 Y CA 0.767 58.855 58.100 -0.019 0.000 1.869 117 Y CB -1.926 36.530 38.460 -0.006 0.000 1.344 117 Y HN 1.087 nan 8.280 nan 0.000 0.521 118 G N 1.509 110.347 108.800 0.062 0.000 2.542 118 G HA2 0.025 3.985 3.960 0.000 0.000 0.176 118 G HA3 0.025 3.985 3.960 0.000 0.000 0.176 118 G C -0.212 174.716 174.900 0.046 0.000 0.335 118 G CA 0.800 45.914 45.100 0.024 0.000 0.972 118 G HN 0.541 nan 8.290 nan 0.000 0.420 119 T N 3.165 117.741 114.554 0.037 0.000 2.812 119 T HA 0.699 5.049 4.350 0.000 0.000 0.294 119 T C -0.328 174.382 174.700 0.016 0.000 1.159 119 T CA -1.004 61.114 62.100 0.031 0.000 1.008 119 T CB 1.936 70.827 68.868 0.039 0.000 1.289 119 T HN 0.518 nan 8.240 nan 0.000 0.514 120 K N 1.043 121.451 120.400 0.012 0.000 2.221 120 K HA 0.518 4.838 4.320 0.000 0.000 0.243 120 K C -0.532 176.072 176.600 0.007 0.000 0.968 120 K CA -1.053 55.238 56.287 0.008 0.000 0.846 120 K CB 2.005 34.509 32.500 0.006 0.000 1.141 120 K HN 0.311 nan 8.250 nan 0.000 0.434 121 K N 3.734 124.137 120.400 0.006 0.000 2.402 121 K HA 0.099 4.419 4.320 0.000 0.000 0.285 121 K C -1.954 174.648 176.600 0.004 0.000 1.054 121 K CA -1.005 55.285 56.287 0.005 0.000 1.001 121 K CB -0.032 32.471 32.500 0.004 0.000 0.946 121 K HN 0.320 nan 8.250 nan 0.000 0.473 122 P HA 0.044 nan 4.420 nan 0.000 0.270 122 P C -0.804 176.496 177.300 0.001 0.000 1.223 122 P CA -0.407 62.694 63.100 0.001 0.000 0.785 122 P CB 0.707 32.407 31.700 0.000 0.000 0.923 123 K N 1.178 121.578 120.400 0.001 0.000 2.168 123 K HA 0.067 4.387 4.320 0.000 0.000 0.258 123 K C 0.465 177.065 176.600 0.000 0.000 1.010 123 K CA 0.084 56.372 56.287 0.001 0.000 0.929 123 K CB 0.136 32.637 32.500 0.001 0.000 0.998 123 K HN 0.252 nan 8.250 nan 0.000 0.479 124 E N 2.601 122.801 120.200 0.001 0.000 2.467 124 E HA 0.069 4.419 4.350 0.000 0.000 0.321 124 E C -0.517 176.083 176.600 0.000 0.000 1.388 124 E CA 0.001 56.401 56.400 0.000 0.000 1.508 124 E CB -0.657 29.043 29.700 0.001 0.000 1.250 124 E HN 0.615 nan 8.360 nan 0.000 0.500 125 A N 1.775 124.595 122.820 -0.000 0.000 3.381 125 A HA 0.107 4.427 4.320 0.000 0.000 0.298 125 A C 0.589 178.173 177.584 -0.000 0.000 2.062 125 A CA 1.187 53.223 52.037 -0.001 0.000 1.270 125 A CB -0.758 18.241 19.000 -0.001 0.000 0.752 125 A HN 0.496 nan 8.150 nan 0.000 0.514 126 A N 0.000 122.820 122.820 -0.000 0.000 2.254 126 A HA 0.000 4.320 4.320 0.000 0.000 0.244 126 A CA 0.000 nan 52.037 nan 0.000 0.836 126 A CB 0.000 19.000 19.000 0.000 0.000 0.831 126 A HN 0.000 nan 8.150 nan 0.000 0.486