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 3hsm_1_B DATA FIRST_RESID 11 DATA SEQUENCE VQFLRTDDEV VLQCSXXXXX XXLKLCLAAE GFGNRLCFLE PTXXXXXXXP DATA SEQUENCE DLAICCFTLE QSLSVRALQE MLANXXXXXX XXXXXXXHRT LLYGHAILLR DATA SEQUENCE HAHSRMYLSC LTTSXXXXXK LAFDVGLQED ATGEACWWTM HPASKQRSEG DATA SEQUENCE EKVRVGDDLI LVSVSSERYL HLSTXXXXLQ VDASFMQTLW NMNPI 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 11 V HA 0.000 nan 4.120 nan 0.000 0.244 11 V C 0.000 175.854 176.094 -0.400 0.000 1.182 11 V CA 0.000 62.157 62.300 -0.239 0.000 1.235 11 V CB 0.000 31.744 31.823 -0.132 0.000 1.184 12 Q N 0.194 119.749 119.800 -0.408 0.000 2.399 12 Q HA 0.780 5.096 4.340 -0.039 0.000 0.276 12 Q C -1.913 173.777 176.000 -0.517 0.000 1.098 12 Q CA -0.690 54.860 55.803 -0.421 0.000 0.827 12 Q CB 2.854 31.494 28.738 -0.162 0.000 1.386 12 Q HN 0.450 nan 8.270 nan 0.000 0.443 13 F N 0.597 120.563 119.950 0.025 0.000 2.508 13 F HA 0.435 4.938 4.527 -0.039 0.000 0.325 13 F C -0.249 175.562 175.800 0.019 0.000 1.090 13 F CA -0.877 57.137 58.000 0.023 0.000 0.945 13 F CB 0.963 39.979 39.000 0.026 0.000 1.156 13 F HN 0.247 nan 8.300 nan 0.000 0.463 14 L N 4.099 125.446 121.223 0.206 0.000 2.367 14 L HA 0.509 4.826 4.340 -0.039 0.000 0.275 14 L C 0.046 176.981 176.870 0.108 0.000 1.129 14 L CA -0.149 54.755 54.840 0.108 0.000 0.839 14 L CB 0.665 42.755 42.059 0.052 0.000 1.133 14 L HN 0.649 nan 8.230 nan 0.000 0.453 15 R N 0.479 121.034 120.500 0.092 0.000 2.888 15 R HA 0.499 4.815 4.340 -0.039 0.000 0.264 15 R C -0.562 175.768 176.300 0.049 0.000 1.045 15 R CA -0.891 55.261 56.100 0.086 0.000 0.962 15 R CB 1.757 32.131 30.300 0.124 0.000 1.210 15 R HN 0.633 nan 8.270 nan 0.000 0.479 16 T N -1.084 113.488 114.554 0.030 0.000 2.856 16 T HA 0.085 4.411 4.350 -0.039 0.000 0.306 16 T C 0.196 174.840 174.700 -0.094 0.000 1.062 16 T CA -0.291 61.797 62.100 -0.020 0.000 1.083 16 T CB 0.390 69.244 68.868 -0.024 0.000 0.984 16 T HN 0.717 nan 8.240 nan 0.000 0.542 17 D N -0.797 119.543 120.400 -0.099 0.000 3.028 17 D HA -0.121 4.496 4.640 -0.039 0.000 0.207 17 D C -0.759 175.519 176.300 -0.038 0.000 1.100 17 D CA 1.025 54.953 54.000 -0.121 0.000 0.995 17 D CB -1.044 39.559 40.800 -0.327 0.000 1.108 17 D HN 0.690 nan 8.370 nan 0.000 0.421 18 D N 0.919 121.316 120.400 -0.005 0.000 2.256 18 D HA 0.342 4.958 4.640 -0.039 0.000 0.250 18 D C 0.241 176.553 176.300 0.020 0.000 1.093 18 D CA 0.140 54.153 54.000 0.022 0.000 0.882 18 D CB 0.770 41.591 40.800 0.035 0.000 1.185 18 D HN -0.062 nan 8.370 nan 0.000 0.437 19 E N 0.921 121.133 120.200 0.019 0.000 2.167 19 E HA 0.409 4.735 4.350 -0.039 0.000 0.284 19 E C -0.305 176.315 176.600 0.032 0.000 1.016 19 E CA -0.545 55.867 56.400 0.019 0.000 0.817 19 E CB 1.022 30.722 29.700 -0.001 0.000 1.080 19 E HN 0.246 nan 8.360 nan 0.000 0.397 20 V N 0.435 120.383 119.914 0.058 0.000 3.156 20 V HA 0.849 4.946 4.120 -0.039 0.000 0.311 20 V C -0.546 175.611 176.094 0.106 0.000 1.208 20 V CA -1.045 61.291 62.300 0.060 0.000 1.063 20 V CB 1.863 33.708 31.823 0.037 0.000 1.098 20 V HN 0.347 nan 8.190 nan 0.000 0.452 21 V N -1.180 118.783 119.914 0.081 0.000 2.925 21 V HA 0.677 4.774 4.120 -0.039 0.000 0.311 21 V C -0.814 175.309 176.094 0.048 0.000 1.104 21 V CA -0.754 61.611 62.300 0.108 0.000 0.954 21 V CB 1.674 33.549 31.823 0.087 0.000 1.022 21 V HN 0.926 nan 8.190 nan 0.000 0.427 22 L N 3.315 124.545 121.223 0.013 0.000 2.265 22 L HA 0.586 4.903 4.340 -0.039 0.000 0.289 22 L C -0.115 176.881 176.870 0.211 0.000 1.033 22 L CA -0.144 54.709 54.840 0.023 0.000 0.814 22 L CB 1.447 43.351 42.059 -0.258 0.000 1.203 22 L HN 0.783 nan 8.230 nan 0.000 0.423 23 Q N 2.830 122.774 119.800 0.240 0.000 2.342 23 Q HA 0.579 4.895 4.340 -0.039 0.000 0.267 23 Q C -0.836 175.200 176.000 0.061 0.000 1.038 23 Q CA -0.702 55.196 55.803 0.158 0.000 0.832 23 Q CB 2.977 31.750 28.738 0.058 0.000 1.323 23 Q HN 0.798 nan 8.270 nan 0.000 0.448 24 C N -0.982 118.185 119.300 -0.222 0.000 3.108 24 C HA 0.908 5.345 4.460 -0.039 0.000 0.321 24 C C -0.032 174.743 174.990 -0.359 0.000 1.357 24 C CA -0.530 58.143 59.018 -0.575 0.000 1.562 24 C CB 1.674 28.522 27.740 -1.487 0.000 2.003 24 C HN 0.795 nan 8.230 nan 0.000 0.460 34 K N 3.829 124.214 120.400 -0.025 0.000 2.401 34 K HA 0.756 5.052 4.320 -0.039 0.000 0.255 34 K C -1.363 175.218 176.600 -0.030 0.000 1.062 34 K CA -0.889 55.373 56.287 -0.041 0.000 0.999 34 K CB 1.345 33.818 32.500 -0.046 0.000 1.415 34 K HN 0.414 nan 8.250 nan 0.000 0.576 35 L N 0.674 121.871 121.223 -0.043 0.000 2.362 35 L HA 0.455 4.771 4.340 -0.039 0.000 0.271 35 L C -1.065 175.822 176.870 0.030 0.000 1.002 35 L CA -0.974 53.858 54.840 -0.014 0.000 0.818 35 L CB 2.021 44.058 42.059 -0.037 0.000 1.298 35 L HN 0.588 nan 8.230 nan 0.000 0.420 36 C N 2.612 121.941 119.300 0.048 0.000 2.417 36 C HA 0.478 4.915 4.460 -0.039 0.000 0.324 36 C C 0.109 175.133 174.990 0.057 0.000 1.240 36 C CA -0.780 58.282 59.018 0.073 0.000 1.632 36 C CB 1.422 29.188 27.740 0.044 0.000 2.241 36 C HN 0.567 nan 8.230 nan 0.000 0.499 37 L N 3.757 125.033 121.223 0.088 0.000 2.462 37 L HA 0.524 4.840 4.340 -0.039 0.000 0.272 37 L C 0.305 177.155 176.870 -0.033 0.000 1.166 37 L CA 0.861 55.693 54.840 -0.014 0.000 0.880 37 L CB 0.183 42.120 42.059 -0.204 0.000 1.142 37 L HN 0.880 nan 8.230 nan 0.000 0.473 38 A N 4.230 126.870 122.820 -0.299 0.000 2.515 38 A HA 1.016 5.312 4.320 -0.039 0.000 0.296 38 A C -1.248 175.948 177.584 -0.648 0.000 1.094 38 A CA -0.059 51.655 52.037 -0.537 0.000 0.718 38 A CB 1.709 20.123 19.000 -0.977 0.000 1.307 38 A HN 1.330 nan 8.150 nan 0.000 0.408 39 A N -0.006 122.634 122.820 -0.301 0.000 2.577 39 A HA 0.630 4.926 4.320 -0.039 0.000 0.297 39 A C -0.165 177.537 177.584 0.195 0.000 1.060 39 A CA -0.162 51.885 52.037 0.017 0.000 0.697 39 A CB 0.560 19.387 19.000 -0.288 0.000 1.281 39 A HN 0.758 nan 8.150 nan 0.000 0.402 40 E N 0.842 121.258 120.200 0.360 0.000 2.057 40 E HA 0.306 4.632 4.350 -0.039 0.000 0.190 40 E C 1.287 178.130 176.600 0.406 0.000 0.969 40 E CA 0.607 57.240 56.400 0.389 0.000 0.812 40 E CB 0.072 29.951 29.700 0.298 0.000 0.777 40 E HN 1.892 nan 8.360 nan 0.000 0.455 41 G N 0.889 109.824 108.800 0.224 0.000 2.143 41 G HA2 -0.247 3.690 3.960 -0.039 0.000 0.249 41 G HA3 -0.247 3.690 3.960 -0.039 0.000 0.249 41 G C -0.005 174.836 174.900 -0.098 0.000 0.981 41 G CA 0.120 45.261 45.100 0.070 0.000 0.665 41 G HN 0.183 nan 8.290 nan 0.000 0.528 42 F N 0.722 120.664 119.950 -0.013 0.000 2.530 42 F HA 0.550 5.053 4.527 -0.040 0.000 0.318 42 F C 1.366 177.158 175.800 -0.013 0.000 1.356 42 F CA -0.075 57.907 58.000 -0.031 0.000 1.135 42 F CB 1.086 40.057 39.000 -0.049 0.000 1.315 42 F HN 0.651 nan 8.300 nan 0.000 0.549 43 G N 1.158 109.993 108.800 0.058 0.000 2.352 43 G HA2 -0.262 3.674 3.960 -0.039 0.000 0.204 43 G HA3 -0.262 3.674 3.960 -0.039 0.000 0.204 43 G C -0.024 174.899 174.900 0.039 0.000 1.004 43 G CA -0.399 44.728 45.100 0.045 0.000 0.648 43 G HN 0.475 nan 8.290 nan 0.000 0.491 44 N N 0.225 118.961 118.700 0.060 0.000 2.626 44 N HA 0.572 5.289 4.740 -0.039 0.000 0.242 44 N C 1.088 176.634 175.510 0.059 0.000 1.005 44 N CA -0.645 52.437 53.050 0.053 0.000 0.905 44 N CB 0.525 39.042 38.487 0.051 0.000 1.128 44 N HN 0.301 nan 8.380 nan 0.000 0.512 45 R N 2.055 122.578 120.500 0.039 0.000 2.300 45 R HA 0.241 4.557 4.340 -0.039 0.000 0.199 45 R C 0.051 176.388 176.300 0.061 0.000 0.920 45 R CA 0.033 56.151 56.100 0.030 0.000 1.046 45 R CB 0.179 30.488 30.300 0.015 0.000 0.984 45 R HN 0.403 nan 8.270 nan 0.000 0.493 46 L N 1.168 122.443 121.223 0.087 0.000 2.410 46 L HA 0.076 4.393 4.340 -0.039 0.000 0.273 46 L C 0.310 177.309 176.870 0.214 0.000 1.144 46 L CA -0.451 54.462 54.840 0.122 0.000 0.863 46 L CB 0.643 42.763 42.059 0.101 0.000 1.140 46 L HN 0.119 nan 8.230 nan 0.000 0.463 47 C N 3.572 122.987 119.300 0.192 0.000 2.649 47 C HA 0.536 4.973 4.460 -0.039 0.000 0.377 47 C C 0.261 175.472 174.990 0.368 0.000 1.321 47 C CA -0.395 58.749 59.018 0.211 0.000 2.368 47 C CB 0.036 27.816 27.740 0.067 0.000 2.597 47 C HN 0.694 nan 8.230 nan 0.000 0.678 48 F N -0.828 119.162 119.950 0.065 0.000 3.016 48 F HA 0.808 5.311 4.527 -0.039 0.000 0.324 48 F C -1.567 174.289 175.800 0.092 0.000 1.196 48 F CA -1.629 56.416 58.000 0.074 0.000 0.929 48 F CB 0.277 39.314 39.000 0.061 0.000 1.440 48 F HN 0.225 nan 8.300 nan 0.000 0.505 49 L N 1.129 122.477 121.223 0.208 0.000 2.334 49 L HA 0.691 5.007 4.340 -0.039 0.000 0.276 49 L C -1.060 175.871 176.870 0.102 0.000 1.014 49 L CA -0.682 54.207 54.840 0.082 0.000 0.815 49 L CB 1.787 43.914 42.059 0.112 0.000 1.268 49 L HN 0.651 nan 8.230 nan 0.000 0.428 50 E N 4.765 124.973 120.200 0.014 0.000 2.216 50 E HA 0.439 4.765 4.350 -0.039 0.000 0.260 50 E C -2.606 174.018 176.600 0.041 0.000 0.880 50 E CA -2.031 54.398 56.400 0.048 0.000 0.765 50 E CB 1.913 31.606 29.700 -0.011 0.000 1.174 50 E HN 0.121 nan 8.360 nan 0.000 0.417 51 P HA 0.188 nan 4.420 nan 0.000 0.276 51 P C -0.381 176.933 177.300 0.023 0.000 1.261 51 P CA -0.379 62.738 63.100 0.029 0.000 0.800 51 P CB 0.999 32.717 31.700 0.029 0.000 1.066 61 D N -1.099 119.285 120.400 -0.027 0.000 2.333 61 D HA 0.116 4.732 4.640 -0.039 0.000 0.208 61 D C 1.722 178.007 176.300 -0.025 0.000 0.984 61 D CA 0.580 54.574 54.000 -0.009 0.000 0.873 61 D CB 0.111 40.909 40.800 -0.002 0.000 0.935 61 D HN 0.242 nan 8.370 nan 0.000 0.521 62 L N -0.273 120.918 121.223 -0.055 0.000 2.202 62 L HA 0.178 4.494 4.340 -0.039 0.000 0.205 62 L C 2.476 179.266 176.870 -0.133 0.000 1.083 62 L CA 0.730 55.524 54.840 -0.078 0.000 0.790 62 L CB -0.444 41.565 42.059 -0.084 0.000 0.942 62 L HN 0.007 nan 8.230 nan 0.000 0.452 63 A N 1.145 123.861 122.820 -0.174 0.000 2.024 63 A HA -0.178 4.118 4.320 -0.039 0.000 0.220 63 A C 2.066 179.569 177.584 -0.136 0.000 1.164 63 A CA 1.929 53.794 52.037 -0.287 0.000 0.643 63 A CB -0.667 18.073 19.000 -0.433 0.000 0.806 63 A HN 0.626 nan 8.150 nan 0.000 0.451 64 I N -5.967 114.596 120.570 -0.013 0.000 4.070 64 I HA 0.153 4.300 4.170 -0.039 0.000 0.328 64 I C 1.292 177.459 176.117 0.083 0.000 1.298 64 I CA 0.276 61.655 61.300 0.131 0.000 1.173 64 I CB 0.145 38.235 38.000 0.150 0.000 1.051 64 I HN 0.120 nan 8.210 nan 0.000 0.409 65 C N -0.005 119.296 119.300 0.002 0.000 3.188 65 C HA 0.322 4.759 4.460 -0.039 0.000 0.315 65 C C 1.351 176.391 174.990 0.083 0.000 1.285 65 C CA -0.650 58.412 59.018 0.073 0.000 1.729 65 C CB -0.477 27.297 27.740 0.056 0.000 2.257 65 C HN 0.696 nan 8.230 nan 0.000 0.645 66 C N 2.747 121.972 119.300 -0.125 0.000 2.576 66 C HA 0.600 5.036 4.460 -0.039 0.000 0.401 66 C C -0.778 174.018 174.990 -0.323 0.000 1.314 66 C CA 0.140 59.085 59.018 -0.123 0.000 1.855 66 C CB -1.899 25.751 27.740 -0.150 0.000 2.537 66 C HN 0.467 nan 8.230 nan 0.000 0.578 67 F N 3.418 123.339 119.950 -0.047 0.000 2.540 67 F HA 0.421 4.925 4.527 -0.038 0.000 0.317 67 F C 0.611 176.375 175.800 -0.060 0.000 1.104 67 F CA -0.453 57.517 58.000 -0.050 0.000 0.913 67 F CB 1.891 40.859 39.000 -0.054 0.000 1.170 67 F HN 0.367 nan 8.300 nan 0.000 0.450 68 T N 3.991 118.602 114.554 0.095 0.000 2.767 68 T HA 0.393 4.719 4.350 -0.039 0.000 0.288 68 T C 0.146 174.876 174.700 0.050 0.000 0.963 68 T CA -0.549 61.575 62.100 0.040 0.000 1.019 68 T CB 0.588 69.450 68.868 -0.010 0.000 0.923 68 T HN 0.373 nan 8.240 nan 0.000 0.468 69 L N 4.461 125.701 121.223 0.029 0.000 2.451 69 L HA 0.084 4.401 4.340 -0.039 0.000 0.272 69 L C 1.906 178.781 176.870 0.009 0.000 1.258 69 L CA -0.211 54.638 54.840 0.015 0.000 1.132 69 L CB -0.165 41.900 42.059 0.011 0.000 1.361 69 L HN 0.719 nan 8.230 nan 0.000 0.438 70 E N 1.240 121.452 120.200 0.019 0.000 2.005 70 E HA -0.191 4.135 4.350 -0.039 0.000 0.198 70 E C 0.649 177.264 176.600 0.024 0.000 1.010 70 E CA 1.434 57.851 56.400 0.028 0.000 0.825 70 E CB 0.207 29.955 29.700 0.079 0.000 0.769 70 E HN 0.492 nan 8.360 nan 0.000 0.456 71 Q N -0.733 119.079 119.800 0.021 0.000 2.423 71 Q HA 0.357 4.674 4.340 -0.039 0.000 0.278 71 Q C -1.607 174.508 176.000 0.192 0.000 1.097 71 Q CA -0.560 55.318 55.803 0.125 0.000 0.809 71 Q CB 2.371 31.267 28.738 0.263 0.000 1.391 71 Q HN -0.007 nan 8.270 nan 0.000 0.428 72 S N 3.119 118.939 115.700 0.199 0.000 2.733 72 S HA 0.816 5.263 4.470 -0.039 0.000 0.294 72 S C -1.604 173.025 174.600 0.048 0.000 1.149 72 S CA -0.451 57.872 58.200 0.206 0.000 1.034 72 S CB 0.129 63.449 63.200 0.200 0.000 1.015 72 S HN 0.560 nan 8.310 nan 0.000 0.486 73 L N 2.618 123.807 121.223 -0.057 0.000 2.341 73 L HA 0.642 4.958 4.340 -0.039 0.000 0.254 73 L C 0.032 176.603 176.870 -0.499 0.000 1.040 73 L CA -1.158 53.463 54.840 -0.365 0.000 0.837 73 L CB 2.329 44.238 42.059 -0.250 0.000 1.425 73 L HN 0.688 nan 8.230 nan 0.000 0.414 74 S N -0.733 114.669 115.700 -0.497 0.000 2.565 74 S HA 0.237 4.683 4.470 -0.039 0.000 0.276 74 S C 0.987 175.495 174.600 -0.153 0.000 1.326 74 S CA -0.851 57.216 58.200 -0.221 0.000 1.045 74 S CB 1.581 64.706 63.200 -0.125 0.000 0.918 74 S HN 0.351 nan 8.310 nan 0.000 0.505 75 V N 2.793 122.664 119.914 -0.070 0.000 2.380 75 V HA -0.266 3.831 4.120 -0.039 0.000 0.251 75 V C 3.374 179.394 176.094 -0.122 0.000 1.063 75 V CA 2.657 64.900 62.300 -0.094 0.000 1.055 75 V CB -2.046 29.761 31.823 -0.027 0.000 0.657 75 V HN 0.995 nan 8.190 nan 0.000 0.455 76 R N 0.193 120.640 120.500 -0.088 0.000 2.073 76 R HA -0.071 4.246 4.340 -0.039 0.000 0.234 76 R C 2.334 178.563 176.300 -0.119 0.000 1.134 76 R CA 2.111 58.159 56.100 -0.086 0.000 0.952 76 R CB -1.573 28.694 30.300 -0.055 0.000 0.850 76 R HN 0.640 nan 8.270 nan 0.000 0.433 77 A N 0.193 122.930 122.820 -0.138 0.000 2.070 77 A HA 0.128 4.425 4.320 -0.039 0.000 0.220 77 A C 2.323 179.776 177.584 -0.219 0.000 1.159 77 A CA 1.506 53.449 52.037 -0.157 0.000 0.656 77 A CB -0.304 18.600 19.000 -0.160 0.000 0.800 77 A HN 0.516 nan 8.150 nan 0.000 0.453 78 L N -0.535 120.518 121.223 -0.284 0.000 2.127 78 L HA -0.074 4.242 4.340 -0.039 0.000 0.203 78 L C 2.411 179.088 176.870 -0.323 0.000 1.080 78 L CA 1.915 56.501 54.840 -0.423 0.000 0.768 78 L CB -0.524 41.187 42.059 -0.579 0.000 0.924 78 L HN 0.470 nan 8.230 nan 0.000 0.444 79 Q N -0.426 119.237 119.800 -0.229 0.000 2.124 79 Q HA -0.196 4.120 4.340 -0.039 0.000 0.202 79 Q C 1.846 177.762 176.000 -0.140 0.000 0.977 79 Q CA 1.907 57.608 55.803 -0.170 0.000 0.850 79 Q CB -0.183 28.481 28.738 -0.123 0.000 0.901 79 Q HN 0.633 nan 8.270 nan 0.000 0.429 80 E N 0.340 120.462 120.200 -0.131 0.000 2.299 80 E HA -0.062 4.264 4.350 -0.039 0.000 0.193 80 E C 1.818 178.354 176.600 -0.106 0.000 0.998 80 E CA 0.403 56.742 56.400 -0.102 0.000 0.851 80 E CB -0.034 29.615 29.700 -0.085 0.000 0.795 80 E HN 0.352 nan 8.360 nan 0.000 0.492 81 M N 0.691 120.208 119.600 -0.139 0.000 2.288 81 M HA -0.016 4.440 4.480 -0.039 0.000 0.266 81 M C 1.259 177.488 176.300 -0.119 0.000 1.072 81 M CA 1.017 56.240 55.300 -0.129 0.000 1.132 81 M CB 0.296 32.798 32.600 -0.163 0.000 1.386 81 M HN 0.045 nan 8.290 nan 0.000 0.432 82 L N 0.547 121.684 121.223 -0.144 0.000 2.747 82 L HA 0.105 4.421 4.340 -0.039 0.000 0.248 82 L C 1.377 178.194 176.870 -0.088 0.000 1.191 82 L CA -0.041 54.727 54.840 -0.120 0.000 1.003 82 L CB -0.667 41.304 42.059 -0.146 0.000 1.235 82 L HN 0.388 nan 8.230 nan 0.000 0.426 83 A N -1.551 121.222 122.820 -0.078 0.000 1.933 83 A HA 0.222 4.519 4.320 -0.039 0.000 0.198 83 A C 0.961 178.516 177.584 -0.049 0.000 1.617 83 A CA -0.149 51.852 52.037 -0.060 0.000 1.039 83 A CB 0.396 19.360 19.000 -0.060 0.000 1.066 83 A HN 0.274 nan 8.150 nan 0.000 0.484 99 R N 0.613 121.183 120.500 0.116 0.000 2.694 99 R HA 0.318 4.635 4.340 -0.039 0.000 0.268 99 R C 0.048 176.398 176.300 0.083 0.000 1.061 99 R CA 0.028 56.184 56.100 0.094 0.000 1.133 99 R CB 0.397 30.749 30.300 0.088 0.000 1.020 99 R HN 0.245 nan 8.270 nan 0.000 0.475 100 T N 3.076 117.663 114.554 0.055 0.000 2.889 100 T HA 0.319 4.646 4.350 -0.039 0.000 0.291 100 T C 0.674 175.383 174.700 0.015 0.000 0.995 100 T CA -0.621 61.491 62.100 0.021 0.000 1.092 100 T CB 0.677 69.497 68.868 -0.079 0.000 0.954 100 T HN 0.220 nan 8.240 nan 0.000 0.506 101 L N 3.350 124.574 121.223 0.000 0.000 2.397 101 L HA 0.447 4.763 4.340 -0.039 0.000 0.271 101 L C -0.182 176.576 176.870 -0.187 0.000 1.148 101 L CA -0.457 54.359 54.840 -0.040 0.000 0.825 101 L CB 0.092 42.119 42.059 -0.053 0.000 1.117 101 L HN 0.389 nan 8.230 nan 0.000 0.456 102 L N 2.505 123.494 121.223 -0.390 0.000 2.362 102 L HA 0.428 4.745 4.340 -0.039 0.000 0.271 102 L C -0.723 175.890 176.870 -0.428 0.000 1.002 102 L CA -0.921 53.625 54.840 -0.491 0.000 0.818 102 L CB 1.618 43.212 42.059 -0.774 0.000 1.298 102 L HN 0.323 nan 8.230 nan 0.000 0.420 103 Y N 1.314 121.496 120.300 -0.196 0.000 2.712 103 Y HA 0.252 4.777 4.550 -0.042 0.000 0.333 103 Y C 1.429 177.249 175.900 -0.133 0.000 1.225 103 Y CA 1.867 59.893 58.100 -0.123 0.000 1.499 103 Y CB 0.631 39.062 38.460 -0.049 0.000 1.288 103 Y HN 0.873 nan 8.280 nan 0.000 0.575 104 G N 0.603 109.391 108.800 -0.020 0.000 2.279 104 G HA2 -0.242 3.694 3.960 -0.039 0.000 0.223 104 G HA3 -0.242 3.694 3.960 -0.039 0.000 0.223 104 G C 0.110 175.062 174.900 0.087 0.000 1.015 104 G CA -0.109 44.997 45.100 0.009 0.000 0.621 104 G HN 0.740 nan 8.290 nan 0.000 0.506 105 H N 1.145 120.192 119.070 -0.038 0.000 2.745 105 H HA 0.520 5.053 4.556 -0.039 0.000 0.373 105 H C 0.679 176.020 175.328 0.020 0.000 1.226 105 H CA -0.043 56.002 56.048 -0.006 0.000 1.435 105 H CB 1.105 30.869 29.762 0.005 0.000 1.461 105 H HN 0.601 nan 8.280 nan 0.000 0.616 106 A N 2.314 125.256 122.820 0.204 0.000 2.330 106 A HA 0.512 4.809 4.320 -0.039 0.000 0.327 106 A C -0.193 177.658 177.584 0.445 0.000 1.155 106 A CA -0.676 51.533 52.037 0.286 0.000 0.803 106 A CB 0.353 19.493 19.000 0.233 0.000 1.208 106 A HN 0.675 nan 8.150 nan 0.000 0.477 107 I N -0.301 120.510 120.570 0.402 0.000 2.693 107 I HA 0.807 4.953 4.170 -0.039 0.000 0.303 107 I C -1.194 174.889 176.117 -0.058 0.000 1.025 107 I CA -1.183 60.256 61.300 0.233 0.000 1.086 107 I CB 1.855 39.919 38.000 0.105 0.000 1.268 107 I HN 0.473 nan 8.210 nan 0.000 0.440 108 L N 5.647 126.634 121.223 -0.394 0.000 2.305 108 L HA 0.578 4.895 4.340 -0.039 0.000 0.284 108 L C -1.288 175.479 176.870 -0.172 0.000 1.013 108 L CA -0.333 54.092 54.840 -0.691 0.000 0.819 108 L CB 1.339 42.702 42.059 -1.161 0.000 1.227 108 L HN 0.606 nan 8.230 nan 0.000 0.417 109 L N 5.624 126.835 121.223 -0.021 0.000 2.294 109 L HA 0.566 4.883 4.340 -0.039 0.000 0.283 109 L C -0.056 176.957 176.870 0.239 0.000 1.015 109 L CA -0.502 54.388 54.840 0.082 0.000 0.831 109 L CB 1.332 43.347 42.059 -0.073 0.000 1.217 109 L HN 0.611 nan 8.230 nan 0.000 0.420 110 R N 1.421 122.009 120.500 0.148 0.000 2.312 110 R HA 0.244 4.561 4.340 -0.039 0.000 0.311 110 R C -0.421 175.847 176.300 -0.053 0.000 1.004 110 R CA -0.738 55.278 56.100 -0.140 0.000 0.902 110 R CB 0.724 30.834 30.300 -0.317 0.000 1.073 110 R HN 0.489 nan 8.270 nan 0.000 0.457 111 H N 3.717 122.616 119.070 -0.286 0.000 3.017 111 H HA 0.168 4.700 4.556 -0.040 0.000 0.276 111 H C 0.791 175.908 175.328 -0.351 0.000 1.062 111 H CA 0.648 56.386 56.048 -0.517 0.000 1.486 111 H CB 1.206 30.722 29.762 -0.410 0.000 1.507 111 H HN 0.813 nan 8.280 nan 0.000 0.508 112 A N 4.755 127.243 122.820 -0.553 0.000 1.884 112 A HA -0.275 4.021 4.320 -0.039 0.000 0.219 112 A C 2.275 179.695 177.584 -0.273 0.000 1.197 112 A CA 2.076 53.903 52.037 -0.350 0.000 0.637 112 A CB -1.104 17.721 19.000 -0.291 0.000 0.827 112 A HN 0.999 nan 8.150 nan 0.000 0.450 113 H N -0.152 118.585 119.070 -0.555 0.000 2.253 113 H HA -0.140 4.393 4.556 -0.039 0.000 0.299 113 H C 2.663 177.965 175.328 -0.042 0.000 1.064 113 H CA 2.052 57.944 56.048 -0.260 0.000 1.264 113 H CB 0.063 29.688 29.762 -0.228 0.000 1.371 113 H HN 0.640 nan 8.280 nan 0.000 0.493 114 S N -0.206 115.479 115.700 -0.026 0.000 2.423 114 S HA -0.088 4.358 4.470 -0.039 0.000 0.231 114 S C 1.126 175.600 174.600 -0.209 0.000 1.014 114 S CA 0.876 58.991 58.200 -0.141 0.000 0.965 114 S CB 0.116 63.314 63.200 -0.003 0.000 0.785 114 S HN 0.517 nan 8.310 nan 0.000 0.495 115 R N -0.789 119.600 120.500 -0.185 0.000 3.892 115 R HA -0.079 4.237 4.340 -0.039 0.000 0.441 115 R C -0.179 175.902 176.300 -0.365 0.000 1.052 115 R CA 1.315 57.267 56.100 -0.246 0.000 1.190 115 R CB -2.765 27.432 30.300 -0.171 0.000 1.808 115 R HN 0.555 nan 8.270 nan 0.000 0.538 116 M N -0.447 118.978 119.600 -0.292 0.000 2.363 116 M HA 0.422 4.878 4.480 -0.039 0.000 0.280 116 M C 0.033 176.066 176.300 -0.445 0.000 1.182 116 M CA -0.181 54.954 55.300 -0.275 0.000 0.974 116 M CB 0.586 33.121 32.600 -0.108 0.000 1.452 116 M HN -0.081 nan 8.290 nan 0.000 0.507 117 Y N 0.168 120.484 120.300 0.028 0.000 2.468 117 Y HA 0.491 5.017 4.550 -0.040 0.000 0.342 117 Y C -0.558 175.397 175.900 0.091 0.000 1.021 117 Y CA -1.103 57.026 58.100 0.049 0.000 1.079 117 Y CB 1.070 39.512 38.460 -0.030 0.000 1.226 117 Y HN 0.388 nan 8.280 nan 0.000 0.460 118 L N 3.504 124.898 121.223 0.286 0.000 2.462 118 L HA 0.456 4.772 4.340 -0.039 0.000 0.272 118 L C 0.003 177.111 176.870 0.396 0.000 1.166 118 L CA 0.581 55.552 54.840 0.218 0.000 0.880 118 L CB -0.242 41.783 42.059 -0.058 0.000 1.142 118 L HN 0.746 nan 8.230 nan 0.000 0.473 119 S N 3.737 119.663 115.700 0.376 0.000 2.625 119 S HA 0.362 4.809 4.470 -0.039 0.000 0.271 119 S C -0.816 173.970 174.600 0.310 0.000 1.161 119 S CA -0.947 57.465 58.200 0.353 0.000 0.820 119 S CB 0.727 63.998 63.200 0.119 0.000 1.137 119 S HN 0.838 nan 8.310 nan 0.000 0.470 120 C N 3.371 122.686 119.300 0.025 0.000 2.349 120 C HA 0.555 4.991 4.460 -0.039 0.000 0.348 120 C C 0.417 175.359 174.990 -0.080 0.000 1.223 120 C CA -0.617 58.389 59.018 -0.020 0.000 1.746 120 C CB -2.270 25.305 27.740 -0.275 0.000 2.360 120 C HN 0.704 nan 8.230 nan 0.000 0.533 121 L N 5.224 126.448 121.223 0.000 0.000 2.479 121 L HA 0.313 4.629 4.340 -0.039 0.000 0.248 121 L C 1.863 178.632 176.870 -0.168 0.000 1.205 121 L CA 0.010 54.826 54.840 -0.040 0.000 0.817 121 L CB 0.599 42.684 42.059 0.042 0.000 1.162 121 L HN 0.795 nan 8.230 nan 0.000 0.486 122 T N -4.749 109.722 114.554 -0.138 0.000 3.065 122 T HA 0.034 4.361 4.350 -0.039 0.000 0.252 122 T C 0.764 175.485 174.700 0.035 0.000 1.099 122 T CA 0.188 62.169 62.100 -0.197 0.000 1.063 122 T CB -0.331 68.457 68.868 -0.133 0.000 0.948 122 T HN 0.733 nan 8.240 nan 0.000 0.506 123 T N -0.296 114.321 114.554 0.105 0.000 2.862 123 T HA 0.681 5.008 4.350 -0.039 0.000 0.276 123 T C -0.090 174.744 174.700 0.224 0.000 0.974 123 T CA -0.667 61.524 62.100 0.153 0.000 0.966 123 T CB 1.709 70.631 68.868 0.089 0.000 1.072 123 T HN 0.258 nan 8.240 nan 0.000 0.538 131 L N 1.249 122.377 121.223 -0.160 0.000 2.653 131 L HA 0.545 4.862 4.340 -0.039 0.000 0.231 131 L C 0.457 176.989 176.870 -0.563 0.000 1.153 131 L CA 0.192 54.868 54.840 -0.273 0.000 0.933 131 L CB 0.093 42.131 42.059 -0.035 0.000 1.175 131 L HN 0.567 nan 8.230 nan 0.000 0.473 132 A N -0.783 121.769 122.820 -0.447 0.000 2.312 132 A HA 0.768 5.064 4.320 -0.039 0.000 0.328 132 A C -0.818 176.513 177.584 -0.422 0.000 1.158 132 A CA -0.297 51.481 52.037 -0.432 0.000 0.821 132 A CB 0.611 19.490 19.000 -0.201 0.000 1.170 132 A HN 0.014 nan 8.150 nan 0.000 0.490 133 F N 0.687 120.598 119.950 -0.064 0.000 2.432 133 F HA 0.332 4.835 4.527 -0.040 0.000 0.329 133 F C 0.547 176.367 175.800 0.033 0.000 1.076 133 F CA -0.566 57.424 58.000 -0.018 0.000 1.018 133 F CB 1.173 40.155 39.000 -0.030 0.000 1.201 133 F HN 0.513 nan 8.300 nan 0.000 0.489 134 D N 0.820 121.380 120.400 0.267 0.000 2.357 134 D HA 0.326 4.943 4.640 -0.039 0.000 0.242 134 D C -0.522 175.894 176.300 0.192 0.000 1.153 134 D CA 0.166 54.277 54.000 0.185 0.000 0.918 134 D CB 1.572 42.458 40.800 0.142 0.000 1.181 134 D HN 0.059 nan 8.370 nan 0.000 0.435 135 V N 0.143 120.160 119.914 0.171 0.000 2.680 135 V HA 0.806 4.903 4.120 -0.039 0.000 0.309 135 V C 0.743 176.913 176.094 0.127 0.000 1.052 135 V CA -0.280 62.124 62.300 0.173 0.000 0.908 135 V CB 1.686 33.600 31.823 0.151 0.000 1.001 135 V HN 0.816 nan 8.190 nan 0.000 0.431 136 G N 2.972 111.846 108.800 0.123 0.000 2.428 136 G HA2 0.476 4.412 3.960 -0.039 0.000 0.305 136 G HA3 0.476 4.412 3.960 -0.039 0.000 0.305 136 G C -1.883 173.070 174.900 0.087 0.000 1.260 136 G CA -0.890 44.263 45.100 0.089 0.000 0.853 136 G HN 0.573 nan 8.290 nan 0.000 0.480 137 L N 0.709 121.962 121.223 0.049 0.000 2.307 137 L HA 0.639 4.956 4.340 -0.039 0.000 0.282 137 L C 0.274 177.175 176.870 0.052 0.000 1.051 137 L CA -0.472 54.394 54.840 0.043 0.000 0.804 137 L CB 1.706 43.746 42.059 -0.032 0.000 1.197 137 L HN 0.578 nan 8.230 nan 0.000 0.431 138 Q N 0.940 120.795 119.800 0.092 0.000 2.348 138 Q HA 0.175 4.492 4.340 -0.039 0.000 0.271 138 Q C 0.280 176.352 176.000 0.120 0.000 1.067 138 Q CA -0.493 55.361 55.803 0.085 0.000 0.839 138 Q CB 2.375 31.163 28.738 0.085 0.000 1.354 138 Q HN 0.642 nan 8.270 nan 0.000 0.447 139 E N 1.297 121.546 120.200 0.081 0.000 2.250 139 E HA -0.020 4.306 4.350 -0.039 0.000 0.192 139 E C -0.662 176.025 176.600 0.144 0.000 0.986 139 E CA 0.506 56.959 56.400 0.089 0.000 0.849 139 E CB 0.584 30.298 29.700 0.024 0.000 0.797 139 E HN 0.506 nan 8.360 nan 0.000 0.482 140 D N 0.072 120.528 120.400 0.092 0.000 2.344 140 D HA 0.190 4.807 4.640 -0.039 0.000 0.239 140 D C -0.137 176.117 176.300 -0.077 0.000 1.064 140 D CA -0.079 53.943 54.000 0.036 0.000 0.829 140 D CB 1.866 42.672 40.800 0.011 0.000 1.129 140 D HN 0.110 nan 8.370 nan 0.000 0.506 141 A N 2.284 124.955 122.820 -0.249 0.000 2.248 141 A HA -0.015 4.282 4.320 -0.039 0.000 0.210 141 A C 1.112 178.625 177.584 -0.118 0.000 1.174 141 A CA 0.431 52.152 52.037 -0.527 0.000 0.750 141 A CB -0.612 17.977 19.000 -0.684 0.000 0.780 141 A HN 0.540 nan 8.150 nan 0.000 0.478 142 T N -2.739 111.788 114.554 -0.045 0.000 2.913 142 T HA 0.559 4.886 4.350 -0.039 0.000 0.287 142 T C 0.473 175.190 174.700 0.029 0.000 1.008 142 T CA -0.007 62.102 62.100 0.015 0.000 1.067 142 T CB 1.321 70.186 68.868 -0.005 0.000 0.996 142 T HN 1.891 nan 8.240 nan 0.000 0.513 143 G N 1.371 110.190 108.800 0.031 0.000 2.705 143 G HA2 -0.134 3.802 3.960 -0.039 0.000 0.686 143 G HA3 -0.134 3.802 3.960 -0.039 0.000 0.686 143 G C 0.072 175.018 174.900 0.078 0.000 1.285 143 G CA -0.212 44.896 45.100 0.013 0.000 0.800 143 G HN 0.766 nan 8.290 nan 0.000 0.611 144 E N 0.630 120.834 120.200 0.005 0.000 2.358 144 E HA 0.136 4.463 4.350 -0.039 0.000 0.195 144 E C 2.717 179.305 176.600 -0.020 0.000 1.010 144 E CA 0.866 57.275 56.400 0.016 0.000 0.856 144 E CB 0.030 29.678 29.700 -0.086 0.000 0.795 144 E HN 0.864 nan 8.360 nan 0.000 0.504 145 A N 1.402 124.174 122.820 -0.080 0.000 2.024 145 A HA -0.188 4.109 4.320 -0.039 0.000 0.220 145 A C 2.234 179.697 177.584 -0.201 0.000 1.164 145 A CA 1.307 53.238 52.037 -0.177 0.000 0.643 145 A CB -0.800 18.120 19.000 -0.133 0.000 0.806 145 A HN 0.555 nan 8.150 nan 0.000 0.451 146 C N -4.185 115.058 119.300 -0.094 0.000 2.435 146 C HA 0.588 5.025 4.460 -0.039 0.000 0.326 146 C C -0.176 174.608 174.990 -0.345 0.000 1.328 146 C CA -1.586 57.349 59.018 -0.138 0.000 1.741 146 C CB -2.342 25.295 27.740 -0.172 0.000 1.998 146 C HN 0.444 nan 8.230 nan 0.000 0.585 147 W N 0.056 121.185 121.300 -0.286 0.000 2.785 147 W HA 0.588 5.224 4.660 -0.039 0.000 0.333 147 W C -1.143 175.144 176.519 -0.386 0.000 1.062 147 W CA -0.494 56.743 57.345 -0.180 0.000 1.233 147 W CB 0.942 30.316 29.460 -0.143 0.000 1.413 147 W HN 0.215 nan 8.180 nan 0.000 0.489 148 W N 2.173 123.563 121.300 0.151 0.000 2.781 148 W HA 0.498 5.136 4.660 -0.036 0.000 0.333 148 W C -0.007 176.572 176.519 0.100 0.000 1.047 148 W CA -1.060 56.335 57.345 0.084 0.000 1.236 148 W CB 1.368 30.816 29.460 -0.020 0.000 1.394 148 W HN 0.180 nan 8.180 nan 0.000 0.466 149 T N 0.206 114.931 114.554 0.285 0.000 2.909 149 T HA 0.671 4.998 4.350 -0.039 0.000 0.289 149 T C -0.082 174.634 174.700 0.026 0.000 1.005 149 T CA -0.698 61.483 62.100 0.134 0.000 1.084 149 T CB 0.989 69.928 68.868 0.118 0.000 0.975 149 T HN 0.370 nan 8.240 nan 0.000 0.509 150 M N 2.805 122.317 119.600 -0.147 0.000 2.238 150 M HA 0.384 4.840 4.480 -0.039 0.000 0.350 150 M C -0.778 175.358 176.300 -0.274 0.000 1.138 150 M CA -0.482 54.738 55.300 -0.133 0.000 1.040 150 M CB 0.930 33.422 32.600 -0.180 0.000 1.639 150 M HN 0.773 nan 8.290 nan 0.000 0.451 151 H N 1.769 121.025 119.070 0.311 0.000 2.637 151 H HA 0.456 4.988 4.556 -0.041 0.000 0.363 151 H C -2.502 173.078 175.328 0.421 0.000 1.131 151 H CA -1.751 54.519 56.048 0.370 0.000 1.183 151 H CB 1.316 31.245 29.762 0.280 0.000 1.637 151 H HN 0.355 nan 8.280 nan 0.000 0.531 152 P HA 0.035 nan 4.420 nan 0.000 0.268 152 P C -0.041 177.329 177.300 0.116 0.000 1.204 152 P CA 0.085 63.207 63.100 0.037 0.000 0.768 152 P CB 1.030 32.585 31.700 -0.241 0.000 0.842 153 A N 2.686 125.565 122.820 0.098 0.000 1.930 153 A HA 0.081 4.378 4.320 -0.039 0.000 0.215 153 A C 1.013 178.616 177.584 0.032 0.000 1.176 153 A CA 1.673 53.759 52.037 0.081 0.000 0.632 153 A CB -0.533 18.515 19.000 0.080 0.000 0.819 153 A HN 0.623 nan 8.150 nan 0.000 0.445 154 S N -2.689 113.010 115.700 -0.002 0.000 2.806 154 S HA 0.477 4.924 4.470 -0.039 0.000 0.306 154 S C 0.107 174.682 174.600 -0.042 0.000 1.167 154 S CA -0.700 57.491 58.200 -0.014 0.000 0.847 154 S CB 0.886 64.081 63.200 -0.010 0.000 1.216 154 S HN 0.026 nan 8.310 nan 0.000 0.532 155 K N 0.330 120.711 120.400 -0.031 0.000 2.504 155 K HA 0.083 4.379 4.320 -0.039 0.000 0.195 155 K C 1.452 178.022 176.600 -0.051 0.000 1.036 155 K CA 0.509 56.773 56.287 -0.037 0.000 0.984 155 K CB -0.314 32.174 32.500 -0.020 0.000 0.788 155 K HN 0.473 nan 8.250 nan 0.000 0.488 156 Q N 0.487 120.257 119.800 -0.050 0.000 2.364 156 Q HA -0.045 4.271 4.340 -0.039 0.000 0.209 156 Q C 0.318 176.269 176.000 -0.082 0.000 0.977 156 Q CA 1.024 56.800 55.803 -0.045 0.000 0.885 156 Q CB 0.225 28.949 28.738 -0.024 0.000 0.941 156 Q HN 0.123 nan 8.270 nan 0.000 0.464 157 R N -1.047 119.355 120.500 -0.163 0.000 2.795 157 R HA 0.570 4.887 4.340 -0.039 0.000 0.275 157 R C -0.734 175.386 176.300 -0.300 0.000 0.981 157 R CA -0.456 55.456 56.100 -0.313 0.000 0.917 157 R CB 1.970 31.854 30.300 -0.693 0.000 1.202 157 R HN -0.113 nan 8.270 nan 0.000 0.469 158 S N 0.021 115.556 115.700 -0.274 0.000 2.618 158 S HA 0.329 4.775 4.470 -0.039 0.000 0.277 158 S C -1.183 173.368 174.600 -0.082 0.000 1.138 158 S CA -0.685 57.430 58.200 -0.142 0.000 0.844 158 S CB 1.188 64.351 63.200 -0.061 0.000 1.127 158 S HN 0.359 nan 8.310 nan 0.000 0.474 159 E N 0.765 120.971 120.200 0.009 0.000 2.452 159 E HA 0.282 4.608 4.350 -0.039 0.000 0.261 159 E C 1.161 177.793 176.600 0.053 0.000 0.987 159 E CA 1.392 57.839 56.400 0.077 0.000 0.926 159 E CB 0.462 30.215 29.700 0.087 0.000 0.934 159 E HN 1.139 nan 8.360 nan 0.000 0.452 160 G N 3.200 112.031 108.800 0.051 0.000 2.234 160 G HA2 -0.269 3.668 3.960 -0.039 0.000 0.235 160 G HA3 -0.269 3.668 3.960 -0.039 0.000 0.235 160 G C 0.189 175.089 174.900 -0.001 0.000 0.997 160 G CA 0.177 45.279 45.100 0.002 0.000 0.623 160 G HN 0.507 nan 8.290 nan 0.000 0.514 161 E N 0.898 121.135 120.200 0.062 0.000 2.349 161 E HA 0.469 4.795 4.350 -0.039 0.000 0.262 161 E C 0.101 176.776 176.600 0.126 0.000 1.088 161 E CA -0.569 55.873 56.400 0.070 0.000 0.899 161 E CB 0.810 30.547 29.700 0.061 0.000 1.044 161 E HN 0.313 nan 8.360 nan 0.000 0.420 162 K N 0.744 121.161 120.400 0.029 0.000 2.326 162 K HA 0.148 4.445 4.320 -0.039 0.000 0.275 162 K C -0.622 176.080 176.600 0.170 0.000 1.018 162 K CA -0.325 55.942 56.287 -0.033 0.000 0.962 162 K CB 0.717 33.008 32.500 -0.347 0.000 0.953 162 K HN 0.171 nan 8.250 nan 0.000 0.475 163 V N 4.320 124.250 119.914 0.026 0.000 2.408 163 V HA 0.137 4.233 4.120 -0.039 0.000 0.267 163 V C 0.251 176.458 176.094 0.187 0.000 1.047 163 V CA -0.418 61.870 62.300 -0.020 0.000 0.937 163 V CB 0.672 32.278 31.823 -0.361 0.000 0.999 163 V HN 0.607 nan 8.190 nan 0.000 0.472 164 R N 3.074 123.726 120.500 0.254 0.000 2.500 164 R HA 0.481 4.798 4.340 -0.039 0.000 0.275 164 R C -0.526 175.835 176.300 0.102 0.000 1.051 164 R CA -0.476 55.748 56.100 0.206 0.000 1.088 164 R CB 1.155 31.555 30.300 0.167 0.000 1.063 164 R HN 0.524 nan 8.270 nan 0.000 0.511 165 V N 3.002 122.941 119.914 0.042 0.000 2.585 165 V HA 0.258 4.355 4.120 -0.039 0.000 0.296 165 V C 1.445 177.553 176.094 0.025 0.000 1.035 165 V CA 1.878 64.192 62.300 0.023 0.000 1.084 165 V CB 0.684 32.503 31.823 -0.008 0.000 0.953 165 V HN 1.020 nan 8.190 nan 0.000 0.483 166 G N 4.066 112.889 108.800 0.037 0.000 2.279 166 G HA2 -0.189 3.748 3.960 -0.039 0.000 0.223 166 G HA3 -0.189 3.748 3.960 -0.039 0.000 0.223 166 G C 0.031 174.967 174.900 0.060 0.000 1.015 166 G CA -0.028 45.094 45.100 0.036 0.000 0.621 166 G HN 0.655 nan 8.290 nan 0.000 0.506 167 D N 2.234 122.689 120.400 0.091 0.000 2.478 167 D HA 0.359 4.976 4.640 -0.039 0.000 0.234 167 D C -0.000 176.376 176.300 0.126 0.000 1.154 167 D CA 0.476 54.556 54.000 0.133 0.000 0.874 167 D CB 0.519 41.458 40.800 0.232 0.000 1.198 167 D HN 0.282 nan 8.370 nan 0.000 0.455 168 D N 1.342 121.816 120.400 0.123 0.000 2.274 168 D HA 0.350 4.966 4.640 -0.039 0.000 0.239 168 D C -0.051 176.355 176.300 0.176 0.000 1.104 168 D CA -0.368 53.700 54.000 0.113 0.000 0.840 168 D CB 1.085 41.922 40.800 0.063 0.000 1.100 168 D HN 0.146 nan 8.370 nan 0.000 0.477 169 L N -0.539 120.810 121.223 0.210 0.000 2.303 169 L HA 0.674 4.990 4.340 -0.039 0.000 0.256 169 L C -0.610 176.441 176.870 0.302 0.000 1.034 169 L CA -1.083 53.922 54.840 0.277 0.000 0.832 169 L CB 1.135 43.359 42.059 0.275 0.000 1.403 169 L HN 0.144 nan 8.230 nan 0.000 0.419 170 I N 1.647 122.424 120.570 0.345 0.000 2.377 170 I HA 0.461 4.608 4.170 -0.039 0.000 0.293 170 I C -0.905 175.479 176.117 0.446 0.000 0.987 170 I CA -0.414 61.132 61.300 0.409 0.000 1.185 170 I CB 1.722 39.965 38.000 0.405 0.000 1.341 170 I HN 0.404 nan 8.210 nan 0.000 0.455 171 L N 7.094 128.576 121.223 0.432 0.000 2.298 171 L HA 0.523 4.839 4.340 -0.039 0.000 0.284 171 L C -0.732 176.452 176.870 0.522 0.000 1.013 171 L CA -0.716 54.341 54.840 0.362 0.000 0.824 171 L CB 1.645 43.712 42.059 0.013 0.000 1.221 171 L HN 0.288 nan 8.230 nan 0.000 0.418 172 V N 1.940 122.158 119.914 0.506 0.000 2.435 172 V HA 0.264 4.360 4.120 -0.039 0.000 0.290 172 V C 0.375 176.580 176.094 0.186 0.000 1.030 172 V CA -0.525 61.946 62.300 0.285 0.000 0.881 172 V CB 1.886 33.792 31.823 0.137 0.000 0.983 172 V HN 0.755 nan 8.190 nan 0.000 0.445 173 S N 3.239 118.890 115.700 -0.081 0.000 2.488 173 S HA 0.157 4.603 4.470 -0.039 0.000 0.278 173 S C 1.115 175.544 174.600 -0.284 0.000 1.259 173 S CA -0.522 57.369 58.200 -0.515 0.000 1.061 173 S CB 1.020 63.871 63.200 -0.582 0.000 0.910 173 S HN 0.495 nan 8.310 nan 0.000 0.491 174 V N 5.302 125.054 119.914 -0.269 0.000 2.392 174 V HA -0.144 3.952 4.120 -0.039 0.000 0.249 174 V C 2.528 178.535 176.094 -0.144 0.000 1.059 174 V CA 2.317 64.536 62.300 -0.135 0.000 1.051 174 V CB -0.889 30.887 31.823 -0.080 0.000 0.658 174 V HN 1.003 nan 8.190 nan 0.000 0.455 175 S N -0.035 115.546 115.700 -0.198 0.000 2.458 175 S HA -0.055 4.391 4.470 -0.039 0.000 0.223 175 S C 1.845 176.354 174.600 -0.152 0.000 1.019 175 S CA 0.887 58.988 58.200 -0.166 0.000 0.937 175 S CB -0.031 63.060 63.200 -0.182 0.000 0.788 175 S HN 0.675 nan 8.310 nan 0.000 0.511 176 S N 0.498 116.095 115.700 -0.172 0.000 2.512 176 S HA 0.297 4.743 4.470 -0.039 0.000 0.216 176 S C 0.279 174.867 174.600 -0.019 0.000 1.006 176 S CA 0.074 58.225 58.200 -0.083 0.000 0.915 176 S CB -0.504 62.642 63.200 -0.092 0.000 0.824 176 S HN 0.508 nan 8.310 nan 0.000 0.497 177 E N 0.669 120.820 120.200 -0.082 0.000 2.476 177 E HA -0.190 4.137 4.350 -0.039 0.000 0.251 177 E C -0.314 176.218 176.600 -0.114 0.000 1.130 177 E CA 0.379 56.727 56.400 -0.086 0.000 0.736 177 E CB -1.185 28.497 29.700 -0.031 0.000 1.298 177 E HN 0.616 nan 8.360 nan 0.000 0.400 178 R N -0.369 120.065 120.500 -0.110 0.000 2.832 178 R HA 0.527 4.843 4.340 -0.039 0.000 0.271 178 R C -0.573 175.702 176.300 -0.042 0.000 0.996 178 R CA -0.751 55.292 56.100 -0.095 0.000 0.977 178 R CB 1.013 31.299 30.300 -0.023 0.000 1.168 178 R HN -0.026 nan 8.270 nan 0.000 0.482 179 Y N 0.732 121.161 120.300 0.216 0.000 2.320 179 Y HA 0.221 4.751 4.550 -0.033 0.000 0.324 179 Y C 0.307 176.426 175.900 0.364 0.000 1.190 179 Y CA -0.819 57.465 58.100 0.306 0.000 1.215 179 Y CB 0.604 39.237 38.460 0.289 0.000 1.221 179 Y HN 0.288 nan 8.280 nan 0.000 0.486 180 L N 4.878 126.410 121.223 0.515 0.000 2.500 180 L HA 0.104 4.420 4.340 -0.039 0.000 0.272 180 L C -0.292 176.936 176.870 0.596 0.000 1.149 180 L CA 0.511 55.514 54.840 0.270 0.000 0.897 180 L CB -0.602 41.215 42.059 -0.403 0.000 1.178 180 L HN 0.652 nan 8.230 nan 0.000 0.473 181 H N 5.369 124.688 119.070 0.415 0.000 2.690 181 H HA 0.396 4.933 4.556 -0.033 0.000 0.368 181 H C -1.573 173.948 175.328 0.323 0.000 1.150 181 H CA -1.088 55.184 56.048 0.374 0.000 1.174 181 H CB 2.020 31.933 29.762 0.250 0.000 1.684 181 H HN 0.573 nan 8.280 nan 0.000 0.538 182 L N 3.544 124.502 121.223 -0.442 0.000 2.272 182 L HA 0.347 4.663 4.340 -0.039 0.000 0.289 182 L C -0.468 176.103 176.870 -0.497 0.000 1.032 182 L CA 0.052 54.697 54.840 -0.325 0.000 0.810 182 L CB 1.171 43.018 42.059 -0.353 0.000 1.205 182 L HN 0.494 nan 8.230 nan 0.000 0.422 183 S N 3.168 118.818 115.700 -0.084 0.000 2.593 183 S HA 0.788 5.234 4.470 -0.039 0.000 0.297 183 S C -0.226 174.392 174.600 0.030 0.000 1.112 183 S CA -0.154 58.089 58.200 0.072 0.000 1.043 183 S CB 1.248 64.573 63.200 0.208 0.000 1.054 183 S HN 0.920 nan 8.310 nan 0.000 0.516 190 Q N 1.797 121.648 119.800 0.085 0.000 2.511 190 Q HA 0.721 5.037 4.340 -0.039 0.000 0.289 190 Q C -1.387 174.701 176.000 0.147 0.000 1.021 190 Q CA -0.996 54.881 55.803 0.123 0.000 0.785 190 Q CB 3.712 32.521 28.738 0.119 0.000 1.472 190 Q HN 0.305 nan 8.270 nan 0.000 0.411 191 V N 1.444 121.462 119.914 0.175 0.000 2.435 191 V HA 0.521 4.617 4.120 -0.039 0.000 0.290 191 V C -0.731 175.484 176.094 0.202 0.000 1.030 191 V CA -0.414 62.009 62.300 0.205 0.000 0.881 191 V CB 1.232 33.157 31.823 0.169 0.000 0.983 191 V HN 0.915 nan 8.190 nan 0.000 0.445 192 D N 3.019 123.573 120.400 0.256 0.000 2.677 192 D HA 0.738 5.355 4.640 -0.039 0.000 0.298 192 D C -0.835 175.632 176.300 0.278 0.000 1.250 192 D CA -0.632 53.510 54.000 0.237 0.000 0.888 192 D CB 1.948 42.864 40.800 0.194 0.000 1.397 192 D HN 0.760 nan 8.370 nan 0.000 0.461 193 A N -0.064 122.896 122.820 0.234 0.000 2.285 193 A HA 0.696 4.992 4.320 -0.039 0.000 0.310 193 A C -0.192 177.424 177.584 0.053 0.000 1.266 193 A CA -0.093 52.093 52.037 0.247 0.000 0.832 193 A CB 0.194 19.377 19.000 0.304 0.000 1.163 193 A HN 0.924 nan 8.150 nan 0.000 0.499 194 S N 1.000 116.714 115.700 0.022 0.000 2.851 194 S HA 0.738 5.184 4.470 -0.039 0.000 0.313 194 S C -0.076 174.470 174.600 -0.090 0.000 1.163 194 S CA -0.435 57.621 58.200 -0.241 0.000 0.850 194 S CB 0.264 63.232 63.200 -0.388 0.000 1.245 194 S HN 0.322 nan 8.310 nan 0.000 0.558 195 F N 0.729 120.707 119.950 0.046 0.000 2.615 195 F HA 0.416 4.918 4.527 -0.041 0.000 0.297 195 F C 0.948 176.849 175.800 0.168 0.000 1.124 195 F CA -0.004 58.082 58.000 0.142 0.000 1.451 195 F CB -0.211 38.820 39.000 0.051 0.000 1.103 195 F HN 0.188 nan 8.300 nan 0.000 0.569 196 M N 0.891 120.582 119.600 0.152 0.000 2.233 196 M HA 0.247 4.704 4.480 -0.039 0.000 0.355 196 M C 0.123 176.526 176.300 0.173 0.000 1.191 196 M CA -0.143 55.213 55.300 0.093 0.000 1.101 196 M CB 0.889 33.489 32.600 0.000 0.000 1.592 196 M HN 0.103 nan 8.290 nan 0.000 0.461 197 Q N 0.704 120.483 119.800 -0.035 0.000 2.249 197 Q HA 0.665 4.981 4.340 -0.039 0.000 0.226 197 Q C -0.557 175.483 176.000 0.066 0.000 0.983 197 Q CA -0.464 55.240 55.803 -0.165 0.000 0.930 197 Q CB 1.212 29.673 28.738 -0.461 0.000 1.193 197 Q HN 0.603 nan 8.270 nan 0.000 0.508 198 T N 0.475 115.067 114.554 0.063 0.000 3.012 198 T HA 0.372 4.699 4.350 -0.039 0.000 0.330 198 T C -1.060 173.603 174.700 -0.062 0.000 1.321 198 T CA -0.728 61.330 62.100 -0.069 0.000 1.067 198 T CB 0.873 69.655 68.868 -0.144 0.000 1.235 198 T HN 0.312 nan 8.240 nan 0.000 0.479 199 L N 2.130 123.226 121.223 -0.211 0.000 2.307 199 L HA 0.638 4.955 4.340 -0.039 0.000 0.282 199 L C -0.979 175.724 176.870 -0.278 0.000 1.051 199 L CA -0.572 54.211 54.840 -0.095 0.000 0.804 199 L CB 0.976 42.997 42.059 -0.064 0.000 1.197 199 L HN 0.636 nan 8.230 nan 0.000 0.431 200 W N 1.520 122.820 121.300 -0.001 0.000 2.882 200 W HA 0.443 5.099 4.660 -0.007 0.000 0.345 200 W C -0.344 176.164 176.519 -0.019 0.000 1.125 200 W CA -0.557 56.770 57.345 -0.030 0.000 1.167 200 W CB 1.331 30.752 29.460 -0.065 0.000 1.431 200 W HN 0.304 nan 8.180 nan 0.000 0.543 201 N N 2.097 120.927 118.700 0.216 0.000 2.284 201 N HA 0.466 5.182 4.740 -0.039 0.000 0.300 201 N C -1.148 174.421 175.510 0.098 0.000 1.047 201 N CA -0.733 52.390 53.050 0.122 0.000 0.821 201 N CB 1.914 40.442 38.487 0.068 0.000 1.337 201 N HN 0.280 nan 8.380 nan 0.000 0.482 202 M N 2.175 121.809 119.600 0.057 0.000 2.055 202 M HA 0.303 4.760 4.480 -0.039 0.000 0.347 202 M C -0.776 175.540 176.300 0.027 0.000 1.123 202 M CA -0.515 54.798 55.300 0.021 0.000 1.035 202 M CB 0.474 33.066 32.600 -0.012 0.000 1.484 202 M HN 0.225 nan 8.290 nan 0.000 0.428 203 N N 4.296 123.014 118.700 0.030 0.000 2.321 203 N HA 0.553 5.269 4.740 -0.039 0.000 0.299 203 N C -2.769 172.756 175.510 0.025 0.000 1.048 203 N CA -1.619 51.446 53.050 0.025 0.000 0.836 203 N CB 1.439 39.941 38.487 0.024 0.000 1.269 203 N HN 0.187 nan 8.380 nan 0.000 0.486 204 P HA 0.124 nan 4.420 nan 0.000 0.269 204 P C 0.313 177.623 177.300 0.016 0.000 1.209 204 P CA -0.158 62.954 63.100 0.019 0.000 0.776 204 P CB 0.638 32.347 31.700 0.015 0.000 0.876 205 I N 0.000 120.579 120.570 0.015 0.000 2.984 205 I HA 0.000 4.146 4.170 -0.039 0.000 0.288 205 I CA 0.000 61.305 61.300 0.008 0.000 1.566 205 I CB 0.000 38.001 38.000 0.001 0.000 1.214 205 I HN 0.000 nan 8.210 nan 0.000 0.494