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 3gxk_1_A DATA FIRST_RESID 5 DATA SEQUENCE YGDITQVETS GASSKTSRQD KLEYDGVRAS HTMAQTDAGR MEKYKSFINN DATA SEQUENCE VAKKHVVDPA VIAAIISRES RAGNVIFNTT PPGWGDNYNG FGLMQVDKRY DATA SEQUENCE HEPRGAWNSE EHIDQATGIL VNFIQLIQKK FPSWSTEQQL KGAIAAYNTG DATA SEQUENCE DGRVESYESV DSRTTGKDYS NDVVARAQWY KKNGF 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 5 Y HA 0.000 nan 4.550 nan 0.000 0.201 5 Y C 0.000 175.945 175.900 0.075 0.000 1.272 5 Y CA 0.000 58.143 58.100 0.071 0.000 1.940 5 Y CB 0.000 38.508 38.460 0.080 0.000 1.050 6 G N 1.032 109.931 108.800 0.164 0.000 2.906 6 G HA2 0.033 3.993 3.960 -0.001 0.000 0.686 6 G HA3 0.033 3.993 3.960 -0.001 0.000 0.686 6 G C -1.547 173.417 174.900 0.107 0.000 1.170 6 G CA -0.844 44.334 45.100 0.130 0.000 0.775 6 G HN 0.045 nan 8.290 nan 0.000 0.630 7 D N 1.316 121.761 120.400 0.076 0.000 2.325 7 D HA 0.348 4.988 4.640 -0.001 0.000 0.251 7 D C 1.594 177.934 176.300 0.067 0.000 1.196 7 D CA -0.698 53.340 54.000 0.063 0.000 0.866 7 D CB 1.199 42.025 40.800 0.043 0.000 1.101 7 D HN 0.326 nan 8.370 nan 0.000 0.476 8 I N 3.742 124.356 120.570 0.074 0.000 2.335 8 I HA -0.236 3.933 4.170 -0.001 0.000 0.251 8 I C 2.219 178.374 176.117 0.063 0.000 1.129 8 I CA 1.799 63.144 61.300 0.075 0.000 1.402 8 I CB -0.523 37.527 38.000 0.084 0.000 1.069 8 I HN 0.624 nan 8.210 nan 0.000 0.424 9 T N -2.363 112.221 114.554 0.051 0.000 2.962 9 T HA -0.117 4.233 4.350 -0.001 0.000 0.270 9 T C 1.573 176.295 174.700 0.037 0.000 1.088 9 T CA 0.822 62.947 62.100 0.041 0.000 1.127 9 T CB -0.262 68.623 68.868 0.027 0.000 0.883 9 T HN 0.327 nan 8.240 nan 0.000 0.493 10 Q N 0.792 120.614 119.800 0.037 0.000 2.392 10 Q HA 0.307 4.647 4.340 -0.001 0.000 0.203 10 Q C 0.472 176.491 176.000 0.031 0.000 0.917 10 Q CA 0.008 55.827 55.803 0.028 0.000 0.939 10 Q CB 0.168 28.918 28.738 0.020 0.000 1.063 10 Q HN 0.461 nan 8.270 nan 0.000 0.516 11 V N 2.123 122.066 119.914 0.049 0.000 2.572 11 V HA 0.019 4.138 4.120 -0.001 0.000 0.291 11 V C 0.584 176.716 176.094 0.062 0.000 1.039 11 V CA -0.230 62.108 62.300 0.063 0.000 1.055 11 V CB 0.758 32.628 31.823 0.079 0.000 0.969 11 V HN 0.157 nan 8.190 nan 0.000 0.482 12 E N 2.576 122.825 120.200 0.082 0.000 2.354 12 E HA 0.439 4.789 4.350 -0.001 0.000 0.269 12 E C -0.232 176.397 176.600 0.047 0.000 1.036 12 E CA -0.070 56.372 56.400 0.069 0.000 0.876 12 E CB 1.026 30.793 29.700 0.112 0.000 1.009 12 E HN 0.825 nan 8.360 nan 0.000 0.416 13 T N 1.261 115.827 114.554 0.019 0.000 3.041 13 T HA 0.189 4.539 4.350 -0.001 0.000 0.321 13 T C 0.038 174.727 174.700 -0.019 0.000 1.184 13 T CA -0.248 61.849 62.100 -0.005 0.000 1.050 13 T CB 1.060 69.933 68.868 0.008 0.000 1.159 13 T HN 0.384 nan 8.240 nan 0.000 0.469 14 S N 2.353 118.032 115.700 -0.036 0.000 2.577 14 S HA 0.553 5.023 4.470 -0.001 0.000 0.219 14 S C 1.429 176.006 174.600 -0.039 0.000 0.962 14 S CA 0.417 58.594 58.200 -0.038 0.000 0.921 14 S CB -0.625 62.549 63.200 -0.043 0.000 0.789 14 S HN 1.890 nan 8.310 nan 0.000 0.497 15 G N 1.633 110.411 108.800 -0.036 0.000 2.601 15 G HA2 0.065 4.025 3.960 -0.001 0.000 0.252 15 G HA3 0.065 4.025 3.960 -0.001 0.000 0.252 15 G C 0.105 174.984 174.900 -0.034 0.000 1.294 15 G CA -0.417 44.661 45.100 -0.036 0.000 0.912 15 G HN 1.448 nan 8.290 nan 0.000 0.574 16 A N -0.183 122.620 122.820 -0.029 0.000 2.371 16 A HA 0.760 5.080 4.320 -0.001 0.000 0.257 16 A C 1.117 178.690 177.584 -0.018 0.000 1.089 16 A CA 1.149 53.171 52.037 -0.026 0.000 0.794 16 A CB 0.343 19.327 19.000 -0.026 0.000 1.029 16 A HN 2.464 nan 8.150 nan 0.000 0.488 17 S N 1.466 117.157 115.700 -0.015 0.000 2.617 17 S HA 0.199 4.668 4.470 -0.001 0.000 0.259 17 S C 1.147 175.738 174.600 -0.015 0.000 1.301 17 S CA 0.195 58.387 58.200 -0.012 0.000 0.984 17 S CB 0.747 63.943 63.200 -0.007 0.000 0.954 17 S HN 0.682 nan 8.310 nan 0.000 0.572 18 S N 0.862 116.553 115.700 -0.014 0.000 2.356 18 S HA -0.127 4.342 4.470 -0.001 0.000 0.223 18 S C 1.820 176.405 174.600 -0.025 0.000 1.032 18 S CA 1.502 59.690 58.200 -0.020 0.000 1.005 18 S CB -0.654 62.537 63.200 -0.015 0.000 0.867 18 S HN 0.830 nan 8.310 nan 0.000 0.449 19 K N 1.059 121.449 120.400 -0.017 0.000 2.015 19 K HA -0.164 4.155 4.320 -0.001 0.000 0.216 19 K C 2.098 178.686 176.600 -0.019 0.000 1.052 19 K CA 2.090 58.368 56.287 -0.015 0.000 0.937 19 K CB -0.678 31.819 32.500 -0.005 0.000 0.719 19 K HN 0.259 nan 8.250 nan 0.000 0.446 20 T N 0.222 114.767 114.554 -0.015 0.000 2.720 20 T HA -0.118 4.231 4.350 -0.001 0.000 0.268 20 T C 1.990 176.667 174.700 -0.038 0.000 1.037 20 T CA 1.705 63.795 62.100 -0.018 0.000 1.144 20 T CB -0.317 68.544 68.868 -0.013 0.000 0.864 20 T HN 0.282 nan 8.240 nan 0.000 0.444 21 S N 1.119 116.791 115.700 -0.048 0.000 2.368 21 S HA -0.118 4.352 4.470 -0.001 0.000 0.225 21 S C 2.058 176.596 174.600 -0.102 0.000 1.030 21 S CA 1.213 59.364 58.200 -0.082 0.000 0.999 21 S CB -0.317 62.832 63.200 -0.085 0.000 0.844 21 S HN 0.535 nan 8.310 nan 0.000 0.459 22 R N 1.647 122.100 120.500 -0.079 0.000 2.096 22 R HA -0.203 4.136 4.340 -0.001 0.000 0.240 22 R C 2.190 178.454 176.300 -0.061 0.000 1.139 22 R CA 1.942 57.998 56.100 -0.072 0.000 0.952 22 R CB -0.492 29.778 30.300 -0.050 0.000 0.854 22 R HN 0.466 nan 8.270 nan 0.000 0.436 23 Q N -0.015 119.758 119.800 -0.046 0.000 2.248 23 Q HA -0.199 4.141 4.340 -0.001 0.000 0.208 23 Q C 0.937 176.911 176.000 -0.043 0.000 0.984 23 Q CA 1.806 57.588 55.803 -0.036 0.000 0.875 23 Q CB -0.132 28.592 28.738 -0.022 0.000 0.910 23 Q HN 0.465 nan 8.270 nan 0.000 0.433 24 D N -0.175 120.188 120.400 -0.061 0.000 2.319 24 D HA 0.032 4.671 4.640 -0.001 0.000 0.230 24 D C -0.463 175.785 176.300 -0.088 0.000 1.094 24 D CA 0.031 53.989 54.000 -0.070 0.000 0.856 24 D CB 0.198 40.950 40.800 -0.080 0.000 0.915 24 D HN 0.040 nan 8.370 nan 0.000 0.517 25 K N -0.250 120.098 120.400 -0.087 0.000 3.069 25 K HA -0.202 4.118 4.320 -0.001 0.000 0.267 25 K C -0.547 175.964 176.600 -0.148 0.000 1.082 25 K CA 0.398 56.628 56.287 -0.094 0.000 0.782 25 K CB -1.992 30.469 32.500 -0.066 0.000 1.230 25 K HN 0.361 nan 8.250 nan 0.000 0.488 26 L N 1.085 122.180 121.223 -0.214 0.000 2.312 26 L HA 0.131 4.470 4.340 -0.001 0.000 0.281 26 L C 1.868 178.510 176.870 -0.380 0.000 1.070 26 L CA -0.269 54.334 54.840 -0.395 0.000 0.805 26 L CB 1.036 42.758 42.059 -0.563 0.000 1.174 26 L HN 0.225 nan 8.230 nan 0.000 0.434 27 E N 2.264 122.213 120.200 -0.419 0.000 2.481 27 E HA -0.063 4.287 4.350 -0.001 0.000 0.195 27 E C -0.519 176.004 176.600 -0.128 0.000 1.047 27 E CA 0.319 56.597 56.400 -0.203 0.000 0.867 27 E CB 0.121 29.781 29.700 -0.066 0.000 0.858 27 E HN 0.562 nan 8.360 nan 0.000 0.513 28 Y N 0.223 120.506 120.300 -0.028 0.000 2.633 28 Y HA 0.619 5.169 4.550 -0.001 0.000 0.339 28 Y C -0.602 175.275 175.900 -0.040 0.000 1.045 28 Y CA -1.647 56.434 58.100 -0.033 0.000 1.098 28 Y CB 0.938 39.377 38.460 -0.035 0.000 1.296 28 Y HN -0.058 nan 8.280 nan 0.000 0.494 29 D N -1.059 119.454 120.400 0.189 0.000 2.808 29 D HA 0.698 5.338 4.640 -0.001 0.000 0.249 29 D C 0.618 176.973 176.300 0.092 0.000 1.151 29 D CA -0.297 53.759 54.000 0.094 0.000 1.089 29 D CB 0.709 41.522 40.800 0.021 0.000 1.295 29 D HN 1.148 nan 8.370 nan 0.000 0.631 30 G N -1.356 107.459 108.800 0.024 0.000 2.562 30 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.250 30 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.250 30 G C 0.841 175.715 174.900 -0.043 0.000 1.269 30 G CA 0.272 45.364 45.100 -0.014 0.000 0.919 30 G HN 0.971 nan 8.290 nan 0.000 0.574 31 V N 1.160 121.012 119.914 -0.103 0.000 2.515 31 V HA -0.101 4.019 4.120 -0.001 0.000 0.250 31 V C 2.996 178.877 176.094 -0.355 0.000 1.058 31 V CA 2.825 65.006 62.300 -0.198 0.000 1.064 31 V CB -0.597 31.090 31.823 -0.226 0.000 0.675 31 V HN 0.674 nan 8.190 nan 0.000 0.461 32 R N 0.224 120.555 120.500 -0.281 0.000 2.091 32 R HA -0.187 4.152 4.340 -0.001 0.000 0.238 32 R C 2.299 178.609 176.300 0.016 0.000 1.136 32 R CA 1.725 57.670 56.100 -0.258 0.000 0.959 32 R CB -0.385 29.690 30.300 -0.374 0.000 0.856 32 R HN 0.502 nan 8.270 nan 0.000 0.437 33 A N -0.086 122.831 122.820 0.163 0.000 1.898 33 A HA -0.112 4.207 4.320 -0.001 0.000 0.216 33 A C 2.186 179.793 177.584 0.037 0.000 1.181 33 A CA 1.773 53.926 52.037 0.192 0.000 0.620 33 A CB -0.445 18.617 19.000 0.103 0.000 0.819 33 A HN 0.396 nan 8.150 nan 0.000 0.442 34 S N -0.814 114.885 115.700 -0.002 0.000 2.356 34 S HA -0.187 4.283 4.470 -0.001 0.000 0.223 34 S C 1.758 176.348 174.600 -0.015 0.000 1.032 34 S CA 1.397 59.589 58.200 -0.013 0.000 1.005 34 S CB -0.670 62.538 63.200 0.014 0.000 0.867 34 S HN 0.779 nan 8.310 nan 0.000 0.449 35 H N 0.600 119.588 119.070 -0.137 0.000 2.319 35 H HA -0.097 4.459 4.556 -0.000 0.000 0.297 35 H C 2.431 177.412 175.328 -0.579 0.000 1.097 35 H CA 1.528 57.385 56.048 -0.318 0.000 1.285 35 H CB -0.297 29.439 29.762 -0.044 0.000 1.368 35 H HN 0.324 nan 8.280 nan 0.000 0.495 36 T N 0.934 115.407 114.554 -0.135 0.000 2.684 36 T HA -0.188 4.161 4.350 -0.001 0.000 0.267 36 T C 2.147 176.696 174.700 -0.252 0.000 1.036 36 T CA 1.409 63.413 62.100 -0.161 0.000 1.148 36 T CB -0.208 68.688 68.868 0.047 0.000 0.863 36 T HN 0.283 nan 8.240 nan 0.000 0.436 37 M N 0.804 120.288 119.600 -0.193 0.000 2.159 37 M HA -0.023 4.456 4.480 -0.001 0.000 0.263 37 M C 2.812 178.962 176.300 -0.250 0.000 1.063 37 M CA 1.438 56.634 55.300 -0.173 0.000 1.110 37 M CB -0.461 32.076 32.600 -0.105 0.000 1.374 37 M HN 0.298 nan 8.290 nan 0.000 0.411 38 A N -0.081 122.491 122.820 -0.412 0.000 1.877 38 A HA -0.242 4.078 4.320 -0.001 0.000 0.216 38 A C 2.030 179.137 177.584 -0.795 0.000 1.186 38 A CA 1.859 53.538 52.037 -0.596 0.000 0.620 38 A CB -0.851 17.586 19.000 -0.940 0.000 0.822 38 A HN 0.561 nan 8.150 nan 0.000 0.443 39 Q N -0.845 118.215 119.800 -1.233 0.000 2.061 39 Q HA -0.174 4.166 4.340 -0.001 0.000 0.204 39 Q C 2.061 177.853 176.000 -0.346 0.000 0.984 39 Q CA 2.210 57.385 55.803 -1.046 0.000 0.846 39 Q CB -0.338 27.879 28.738 -0.868 0.000 0.902 39 Q HN 0.612 nan 8.270 nan 0.000 0.421 40 T N 1.158 115.558 114.554 -0.256 0.000 2.737 40 T HA -0.148 4.201 4.350 -0.001 0.000 0.269 40 T C 0.816 175.488 174.700 -0.046 0.000 1.040 40 T CA 1.569 63.603 62.100 -0.109 0.000 1.142 40 T CB -0.202 68.611 68.868 -0.092 0.000 0.861 40 T HN 0.347 nan 8.240 nan 0.000 0.456 41 D N 0.446 120.825 120.400 -0.036 0.000 2.339 41 D HA 0.290 4.930 4.640 -0.001 0.000 0.217 41 D C 2.031 178.396 176.300 0.108 0.000 1.050 41 D CA 0.272 54.300 54.000 0.047 0.000 0.856 41 D CB -0.131 40.713 40.800 0.074 0.000 0.922 41 D HN 0.377 nan 8.370 nan 0.000 0.518 42 A N 0.701 123.617 122.820 0.161 0.000 1.969 42 A HA 0.021 4.341 4.320 -0.001 0.000 0.218 42 A C 2.271 179.984 177.584 0.214 0.000 1.169 42 A CA 1.735 53.962 52.037 0.316 0.000 0.635 42 A CB -0.721 18.581 19.000 0.505 0.000 0.810 42 A HN 0.285 nan 8.150 nan 0.000 0.445 43 G N -0.581 108.300 108.800 0.134 0.000 2.394 43 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.214 43 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.214 43 G C 1.737 176.665 174.900 0.046 0.000 1.176 43 G CA 0.705 45.859 45.100 0.091 0.000 0.786 43 G HN 0.522 nan 8.290 nan 0.000 0.533 44 R N -0.924 119.597 120.500 0.034 0.000 2.105 44 R HA -0.050 4.289 4.340 -0.001 0.000 0.239 44 R C 2.487 178.791 176.300 0.008 0.000 1.135 44 R CA 1.523 57.631 56.100 0.014 0.000 0.967 44 R CB -0.335 30.006 30.300 0.069 0.000 0.861 44 R HN 0.321 nan 8.270 nan 0.000 0.442 45 M N 1.076 120.696 119.600 0.034 0.000 2.202 45 M HA -0.175 4.305 4.480 -0.001 0.000 0.262 45 M C 1.992 178.345 176.300 0.088 0.000 1.063 45 M CA 1.543 56.825 55.300 -0.029 0.000 1.097 45 M CB -0.183 32.158 32.600 -0.431 0.000 1.382 45 M HN 0.069 nan 8.290 nan 0.000 0.413 46 E N -0.010 120.273 120.200 0.139 0.000 2.130 46 E HA -0.308 4.041 4.350 -0.001 0.000 0.196 46 E C 1.965 178.506 176.600 -0.098 0.000 0.998 46 E CA 1.520 57.992 56.400 0.121 0.000 0.806 46 E CB -0.223 29.511 29.700 0.056 0.000 0.738 46 E HN 0.582 nan 8.360 nan 0.000 0.459 47 K N -0.428 119.780 120.400 -0.319 0.000 2.173 47 K HA -0.193 4.126 4.320 -0.001 0.000 0.207 47 K C 1.053 177.203 176.600 -0.751 0.000 1.046 47 K CA 1.617 57.524 56.287 -0.633 0.000 0.929 47 K CB -0.130 31.819 32.500 -0.918 0.000 0.720 47 K HN 0.210 nan 8.250 nan 0.000 0.453 48 Y N 0.189 120.404 120.300 -0.142 0.000 2.485 48 Y HA 0.204 4.754 4.550 -0.001 0.000 0.260 48 Y C 1.510 177.346 175.900 -0.107 0.000 1.173 48 Y CA -0.375 57.605 58.100 -0.200 0.000 1.252 48 Y CB 0.269 38.700 38.460 -0.048 0.000 1.123 48 Y HN -0.080 nan 8.280 nan 0.000 0.524 49 K N 0.550 120.979 120.400 0.048 0.000 2.059 49 K HA -0.246 4.074 4.320 -0.001 0.000 0.212 49 K C 2.337 178.950 176.600 0.021 0.000 1.050 49 K CA 2.146 58.492 56.287 0.100 0.000 0.927 49 K CB -0.209 32.272 32.500 -0.033 0.000 0.714 49 K HN 0.452 nan 8.250 nan 0.000 0.447 50 S N 0.566 116.204 115.700 -0.102 0.000 2.356 50 S HA -0.155 4.314 4.470 -0.001 0.000 0.223 50 S C 1.979 176.681 174.600 0.170 0.000 1.032 50 S CA 1.099 59.285 58.200 -0.024 0.000 1.005 50 S CB -0.578 62.577 63.200 -0.076 0.000 0.867 50 S HN 0.129 nan 8.310 nan 0.000 0.449 51 F N 2.099 122.097 119.950 0.080 0.000 2.069 51 F HA 0.094 4.621 4.527 -0.001 0.000 0.298 51 F C 2.391 178.235 175.800 0.073 0.000 1.113 51 F CA -0.102 57.941 58.000 0.072 0.000 1.214 51 F CB -1.423 37.628 39.000 0.085 0.000 0.978 51 F HN 0.192 nan 8.300 nan 0.000 0.474 52 I N 0.299 121.047 120.570 0.297 0.000 2.163 52 I HA -0.362 3.808 4.170 -0.001 0.000 0.243 52 I C 2.039 178.258 176.117 0.169 0.000 1.085 52 I CA 1.810 63.235 61.300 0.209 0.000 1.347 52 I CB -0.681 37.462 38.000 0.239 0.000 1.044 52 I HN 0.214 nan 8.210 nan 0.000 0.408 53 N N 0.463 119.250 118.700 0.146 0.000 2.106 53 N HA -0.156 4.584 4.740 -0.001 0.000 0.188 53 N C 1.618 177.182 175.510 0.090 0.000 1.029 53 N CA 1.241 54.347 53.050 0.093 0.000 0.848 53 N CB -0.209 38.302 38.487 0.041 0.000 1.007 53 N HN 0.384 nan 8.380 nan 0.000 0.423 54 N N 0.459 119.223 118.700 0.108 0.000 2.036 54 N HA -0.158 4.581 4.740 -0.001 0.000 0.195 54 N C 1.728 177.282 175.510 0.072 0.000 1.037 54 N CA 1.192 54.294 53.050 0.086 0.000 0.855 54 N CB -0.097 38.457 38.487 0.111 0.000 1.033 54 N HN -0.003 nan 8.380 nan 0.000 0.423 55 V N 1.592 121.569 119.914 0.106 0.000 2.343 55 V HA -0.234 3.886 4.120 -0.001 0.000 0.247 55 V C 2.412 178.602 176.094 0.160 0.000 1.051 55 V CA 1.900 64.279 62.300 0.132 0.000 1.036 55 V CB -0.875 31.035 31.823 0.146 0.000 0.654 55 V HN 0.354 nan 8.190 nan 0.000 0.451 56 A N -0.541 122.359 122.820 0.134 0.000 1.908 56 A HA -0.269 4.051 4.320 -0.001 0.000 0.218 56 A C 2.314 179.962 177.584 0.107 0.000 1.181 56 A CA 2.125 54.241 52.037 0.131 0.000 0.627 56 A CB -0.468 18.599 19.000 0.112 0.000 0.818 56 A HN 0.527 nan 8.150 nan 0.000 0.445 57 K N -0.418 120.022 120.400 0.068 0.000 1.991 57 K HA -0.215 4.105 4.320 -0.001 0.000 0.212 57 K C 2.303 178.908 176.600 0.007 0.000 1.049 57 K CA 1.909 58.217 56.287 0.035 0.000 0.932 57 K CB -0.211 32.301 32.500 0.021 0.000 0.717 57 K HN 0.541 nan 8.250 nan 0.000 0.441 58 K N 0.222 120.595 120.400 -0.046 0.000 2.032 58 K HA -0.200 4.120 4.320 -0.001 0.000 0.209 58 K C 1.729 178.198 176.600 -0.218 0.000 1.048 58 K CA 1.631 57.811 56.287 -0.178 0.000 0.927 58 K CB -0.057 32.255 32.500 -0.313 0.000 0.712 58 K HN 0.325 nan 8.250 nan 0.000 0.441 59 H N -0.486 118.627 119.070 0.071 0.000 2.553 59 H HA 0.088 4.644 4.556 -0.000 0.000 0.265 59 H C 0.288 175.739 175.328 0.205 0.000 0.964 59 H CA 0.906 57.021 56.048 0.111 0.000 1.156 59 H CB 0.438 30.241 29.762 0.069 0.000 1.411 59 H HN 0.020 nan 8.280 nan 0.000 0.558 60 V N 0.877 120.929 119.914 0.230 0.000 5.925 60 V HA -0.207 3.912 4.120 -0.001 0.000 0.321 60 V C -0.133 176.150 176.094 0.315 0.000 0.499 60 V CA 0.318 62.740 62.300 0.204 0.000 0.667 60 V CB -2.758 29.124 31.823 0.098 0.000 0.336 60 V HN 0.031 nan 8.190 nan 0.000 1.132 61 V N 0.544 120.610 119.914 0.254 0.000 2.540 61 V HA 0.450 4.570 4.120 -0.001 0.000 0.302 61 V C 0.353 176.536 176.094 0.148 0.000 1.035 61 V CA -0.606 61.824 62.300 0.217 0.000 0.873 61 V CB 2.014 33.922 31.823 0.143 0.000 0.992 61 V HN 0.562 nan 8.190 nan 0.000 0.428 62 D N 6.682 127.163 120.400 0.134 0.000 2.531 62 D HA 0.041 4.681 4.640 -0.001 0.000 0.239 62 D C -1.368 174.997 176.300 0.109 0.000 1.144 62 D CA -1.047 53.020 54.000 0.111 0.000 0.869 62 D CB 1.969 42.833 40.800 0.106 0.000 1.160 62 D HN 0.248 nan 8.370 nan 0.000 0.484 63 P HA -0.145 nan 4.420 nan 0.000 0.219 63 P C 0.929 178.326 177.300 0.161 0.000 1.146 63 P CA 1.040 64.228 63.100 0.146 0.000 0.808 63 P CB 0.108 31.913 31.700 0.175 0.000 0.779 64 A N -0.287 122.642 122.820 0.183 0.000 1.972 64 A HA -0.116 4.203 4.320 -0.001 0.000 0.219 64 A C 2.382 180.055 177.584 0.148 0.000 1.169 64 A CA 1.615 53.781 52.037 0.216 0.000 0.635 64 A CB -1.562 17.582 19.000 0.240 0.000 0.810 64 A HN 0.080 nan 8.150 nan 0.000 0.446 65 V N 0.153 120.127 119.914 0.101 0.000 2.358 65 V HA -0.237 3.882 4.120 -0.001 0.000 0.246 65 V C 2.393 178.483 176.094 -0.006 0.000 1.047 65 V CA 1.872 64.206 62.300 0.056 0.000 1.035 65 V CB -0.679 31.174 31.823 0.050 0.000 0.658 65 V HN 0.575 nan 8.190 nan 0.000 0.452 66 I N 0.774 121.335 120.570 -0.015 0.000 2.163 66 I HA -0.260 3.910 4.170 -0.001 0.000 0.243 66 I C 2.704 178.750 176.117 -0.118 0.000 1.085 66 I CA 1.674 62.936 61.300 -0.064 0.000 1.347 66 I CB -0.668 37.318 38.000 -0.023 0.000 1.044 66 I HN 0.281 nan 8.210 nan 0.000 0.408 67 A N 0.720 123.425 122.820 -0.191 0.000 1.933 67 A HA -0.168 4.152 4.320 -0.001 0.000 0.218 67 A C 2.536 179.971 177.584 -0.249 0.000 1.175 67 A CA 1.900 53.651 52.037 -0.477 0.000 0.628 67 A CB -0.830 17.464 19.000 -1.176 0.000 0.814 67 A HN 0.454 nan 8.150 nan 0.000 0.444 68 A N -0.100 122.721 122.820 0.002 0.000 1.902 68 A HA -0.067 4.253 4.320 -0.001 0.000 0.217 68 A C 2.105 179.691 177.584 0.003 0.000 1.181 68 A CA 1.495 53.618 52.037 0.143 0.000 0.623 68 A CB -0.567 18.516 19.000 0.139 0.000 0.818 68 A HN 0.502 nan 8.150 nan 0.000 0.443 69 I N -0.380 120.153 120.570 -0.061 0.000 2.252 69 I HA -0.245 3.925 4.170 -0.001 0.000 0.245 69 I C 2.259 178.360 176.117 -0.027 0.000 1.102 69 I CA 1.213 62.465 61.300 -0.080 0.000 1.385 69 I CB -0.309 37.584 38.000 -0.178 0.000 1.064 69 I HN 0.297 nan 8.210 nan 0.000 0.414 70 I N -0.084 120.453 120.570 -0.054 0.000 2.208 70 I HA -0.333 3.836 4.170 -0.001 0.000 0.245 70 I C 2.786 178.899 176.117 -0.007 0.000 1.097 70 I CA 1.536 62.812 61.300 -0.041 0.000 1.363 70 I CB -0.363 37.571 38.000 -0.110 0.000 1.051 70 I HN 0.237 nan 8.210 nan 0.000 0.413 71 S N 0.665 116.366 115.700 0.001 0.000 2.345 71 S HA -0.242 4.228 4.470 -0.001 0.000 0.220 71 S C 2.243 176.860 174.600 0.028 0.000 1.031 71 S CA 1.562 59.790 58.200 0.045 0.000 0.996 71 S CB -0.178 63.106 63.200 0.139 0.000 0.882 71 S HN 0.253 nan 8.310 nan 0.000 0.445 72 R N 1.492 121.995 120.500 0.004 0.000 2.080 72 R HA -0.018 4.321 4.340 -0.001 0.000 0.236 72 R C 2.226 178.564 176.300 0.063 0.000 1.137 72 R CA 2.175 58.267 56.100 -0.014 0.000 0.943 72 R CB -0.918 29.299 30.300 -0.139 0.000 0.846 72 R HN 0.419 nan 8.270 nan 0.000 0.431 73 E N -0.357 119.905 120.200 0.103 0.000 2.072 73 E HA -0.067 4.283 4.350 -0.001 0.000 0.191 73 E C 1.269 177.920 176.600 0.085 0.000 0.985 73 E CA 1.783 58.272 56.400 0.148 0.000 0.801 73 E CB -0.013 29.802 29.700 0.191 0.000 0.750 73 E HN 0.527 nan 8.360 nan 0.000 0.452 74 S N -0.998 114.739 115.700 0.062 0.000 2.893 74 S HA 0.176 4.646 4.470 -0.001 0.000 0.258 74 S C 0.091 174.729 174.600 0.063 0.000 1.034 74 S CA -0.554 57.674 58.200 0.048 0.000 1.167 74 S CB 0.574 63.801 63.200 0.044 0.000 1.137 74 S HN -0.011 nan 8.310 nan 0.000 0.650 75 R N 1.470 122.003 120.500 0.055 0.000 3.333 75 R HA -0.179 4.161 4.340 -0.001 0.000 0.256 75 R C 0.766 177.117 176.300 0.084 0.000 1.010 75 R CA 0.744 56.878 56.100 0.057 0.000 0.680 75 R CB -3.163 27.167 30.300 0.051 0.000 1.102 75 R HN 1.678 nan 8.270 nan 0.000 0.440 76 A N -1.640 121.230 122.820 0.083 0.000 2.640 76 A HA -0.085 4.235 4.320 -0.001 0.000 0.300 76 A C 1.694 179.423 177.584 0.241 0.000 1.499 76 A CA 2.104 54.221 52.037 0.134 0.000 0.759 76 A CB -1.679 17.405 19.000 0.140 0.000 1.048 76 A HN 2.222 nan 8.150 nan 0.000 0.450 77 G N -1.320 107.624 108.800 0.241 0.000 2.199 77 G HA2 -0.373 3.587 3.960 -0.001 0.000 0.254 77 G HA3 -0.373 3.587 3.960 -0.001 0.000 0.254 77 G C 0.790 175.865 174.900 0.291 0.000 0.982 77 G CA 1.003 46.337 45.100 0.391 0.000 0.632 77 G HN 1.477 nan 8.290 nan 0.000 0.529 78 N N 0.432 119.261 118.700 0.216 0.000 2.223 78 N HA -0.004 4.736 4.740 -0.001 0.000 0.185 78 N C 2.308 177.987 175.510 0.282 0.000 1.016 78 N CA 2.477 55.666 53.050 0.232 0.000 0.863 78 N CB -0.082 38.479 38.487 0.122 0.000 0.983 78 N HN 1.011 nan 8.380 nan 0.000 0.429 79 V N -1.069 118.924 119.914 0.131 0.000 3.647 79 V HA 0.218 4.338 4.120 -0.001 0.000 0.279 79 V C 1.228 177.274 176.094 -0.080 0.000 1.314 79 V CA 0.488 62.808 62.300 0.033 0.000 1.125 79 V CB -0.774 31.055 31.823 0.010 0.000 0.907 79 V HN 0.407 nan 8.190 nan 0.000 0.434 80 I N -4.052 116.449 120.570 -0.115 0.000 4.526 80 I HA 0.375 4.545 4.170 -0.001 0.000 0.330 80 I C 1.874 177.651 176.117 -0.567 0.000 1.323 80 I CA -0.088 61.020 61.300 -0.320 0.000 1.218 80 I CB -0.011 37.800 38.000 -0.317 0.000 1.233 80 I HN 0.133 nan 8.210 nan 0.000 0.430 81 F N 3.481 123.120 119.950 -0.517 0.000 2.333 81 F HA 0.019 4.546 4.527 -0.001 0.000 0.300 81 F C 1.673 177.250 175.800 -0.372 0.000 1.083 81 F CA 1.157 58.777 58.000 -0.633 0.000 1.395 81 F CB -0.858 38.021 39.000 -0.200 0.000 1.056 81 F HN 0.235 nan 8.300 nan 0.000 0.529 82 N N 0.625 118.648 118.700 -1.128 0.000 2.234 82 N HA 0.045 4.785 4.740 -0.001 0.000 0.227 82 N C 0.045 175.305 175.510 -0.417 0.000 1.151 82 N CA 0.405 52.928 53.050 -0.880 0.000 0.865 82 N CB -0.985 36.767 38.487 -1.225 0.000 1.066 82 N HN 0.388 nan 8.380 nan 0.000 0.515 83 T N -0.709 113.647 114.554 -0.330 0.000 2.788 83 T HA 0.421 4.770 4.350 -0.001 0.000 0.287 83 T C 0.267 174.991 174.700 0.041 0.000 1.007 83 T CA -0.345 61.692 62.100 -0.104 0.000 1.005 83 T CB 1.035 69.813 68.868 -0.150 0.000 1.012 83 T HN 0.261 nan 8.240 nan 0.000 0.530 84 T N -0.065 114.614 114.554 0.207 0.000 2.864 84 T HA 0.574 4.924 4.350 -0.001 0.000 0.299 84 T C -2.668 172.132 174.700 0.166 0.000 1.011 84 T CA -1.511 60.675 62.100 0.143 0.000 0.975 84 T CB 1.022 69.917 68.868 0.044 0.000 0.962 84 T HN 0.620 nan 8.240 nan 0.000 0.448 85 P HA 0.408 nan 4.420 nan 0.000 0.274 85 P C -2.870 174.627 177.300 0.329 0.000 1.256 85 P CA -1.710 61.543 63.100 0.256 0.000 0.795 85 P CB -0.431 31.460 31.700 0.317 0.000 1.038 86 P HA 0.241 nan 4.420 nan 0.000 0.274 86 P C 0.651 177.764 177.300 -0.311 0.000 1.231 86 P CA 0.618 63.612 63.100 -0.176 0.000 0.790 86 P CB 0.212 31.713 31.700 -0.332 0.000 0.951 87 G N -0.789 107.590 108.800 -0.702 0.000 2.154 87 G HA2 -0.154 3.805 3.960 -0.001 0.000 0.186 87 G HA3 -0.154 3.805 3.960 -0.001 0.000 0.186 87 G C -0.832 173.674 174.900 -0.657 0.000 1.000 87 G CA -0.791 43.788 45.100 -0.869 0.000 0.664 87 G HN 0.333 nan 8.290 nan 0.000 0.513 88 W N 0.103 121.192 121.300 -0.352 0.000 2.570 88 W HA 0.699 5.359 4.660 -0.000 0.000 0.337 88 W C 0.629 176.917 176.519 -0.386 0.000 1.067 88 W CA 0.355 57.517 57.345 -0.305 0.000 1.229 88 W CB 2.049 31.248 29.460 -0.434 0.000 1.355 88 W HN 0.519 nan 8.180 nan 0.000 0.555 89 G N 0.520 109.313 108.800 -0.011 0.000 2.766 89 G HA2 0.428 4.388 3.960 -0.001 0.000 0.288 89 G HA3 0.428 4.388 3.960 -0.001 0.000 0.288 89 G C -0.858 174.058 174.900 0.027 0.000 1.408 89 G CA -0.577 44.491 45.100 -0.054 0.000 0.852 89 G HN 0.433 nan 8.290 nan 0.000 0.487 90 D N -1.315 119.092 120.400 0.010 0.000 2.775 90 D HA -0.175 4.464 4.640 -0.001 0.000 0.235 90 D C 0.178 176.516 176.300 0.064 0.000 1.120 90 D CA 1.117 55.145 54.000 0.046 0.000 0.708 90 D CB -1.567 39.273 40.800 0.066 0.000 1.084 90 D HN 0.820 nan 8.370 nan 0.000 0.434 91 N N -0.198 118.538 118.700 0.060 0.000 2.472 91 N HA 0.387 5.126 4.740 -0.001 0.000 0.277 91 N C 0.043 175.641 175.510 0.146 0.000 1.081 91 N CA -0.433 52.640 53.050 0.039 0.000 0.973 91 N CB 0.404 38.929 38.487 0.063 0.000 1.105 91 N HN 0.200 nan 8.380 nan 0.000 0.470 92 Y N -0.529 119.833 120.300 0.104 0.000 4.079 92 Y HA -0.340 4.210 4.550 -0.001 0.000 0.223 92 Y C 0.481 176.464 175.900 0.138 0.000 1.155 92 Y CA 0.817 58.929 58.100 0.021 0.000 1.805 92 Y CB -2.362 35.889 38.460 -0.348 0.000 1.571 92 Y HN 0.811 nan 8.280 nan 0.000 0.654 93 N N -0.956 117.964 118.700 0.367 0.000 2.545 93 N HA 0.177 4.917 4.740 -0.001 0.000 0.190 93 N C 1.266 177.012 175.510 0.392 0.000 1.043 93 N CA 0.313 53.560 53.050 0.329 0.000 0.879 93 N CB 0.306 38.874 38.487 0.136 0.000 1.210 93 N HN 0.283 nan 8.380 nan 0.000 0.437 94 G N 0.334 109.309 108.800 0.292 0.000 2.338 94 G HA2 0.439 4.398 3.960 -0.001 0.000 0.298 94 G HA3 0.439 4.398 3.960 -0.001 0.000 0.298 94 G C -1.482 173.401 174.900 -0.029 0.000 1.140 94 G CA -0.178 45.007 45.100 0.142 0.000 0.860 94 G HN 0.093 nan 8.290 nan 0.000 0.470 95 F N 2.281 121.987 119.950 -0.407 0.000 2.532 95 F HA 0.699 5.226 4.527 -0.001 0.000 0.321 95 F C 0.519 176.008 175.800 -0.519 0.000 1.089 95 F CA 0.530 58.021 58.000 -0.849 0.000 0.926 95 F CB 1.850 40.133 39.000 -1.196 0.000 1.168 95 F HN 1.205 nan 8.300 nan 0.000 0.459 96 G N 4.528 112.469 108.800 -1.430 0.000 2.756 96 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.678 96 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.678 96 G C 0.433 175.011 174.900 -0.537 0.000 1.349 96 G CA -0.434 43.846 45.100 -1.366 0.000 0.847 96 G HN 0.991 nan 8.290 nan 0.000 0.548 97 L N -0.472 120.553 121.223 -0.330 0.000 2.085 97 L HA -0.227 4.113 4.340 -0.001 0.000 0.218 97 L C 2.866 179.802 176.870 0.110 0.000 1.080 97 L CA 2.702 57.527 54.840 -0.026 0.000 0.776 97 L CB -0.307 41.671 42.059 -0.136 0.000 0.891 97 L HN 0.651 nan 8.230 nan 0.000 0.437 98 M N -1.555 118.265 119.600 0.366 0.000 2.383 98 M HA 0.086 4.566 4.480 -0.001 0.000 0.247 98 M C -0.201 176.301 176.300 0.336 0.000 1.117 98 M CA 0.002 55.465 55.300 0.272 0.000 0.995 98 M CB 0.742 33.430 32.600 0.146 0.000 1.480 98 M HN 0.110 nan 8.290 nan 0.000 0.485 99 Q N 0.690 120.623 119.800 0.221 0.000 2.453 99 Q HA -0.124 4.216 4.340 -0.001 0.000 0.330 99 Q C -0.713 175.412 176.000 0.207 0.000 1.417 99 Q CA 0.383 56.274 55.803 0.146 0.000 0.902 99 Q CB -2.063 26.752 28.738 0.129 0.000 1.154 99 Q HN 0.322 nan 8.270 nan 0.000 0.395 100 V N 1.501 121.582 119.914 0.279 0.000 2.557 100 V HA -0.062 4.058 4.120 -0.001 0.000 0.301 100 V C 1.045 177.233 176.094 0.157 0.000 1.026 100 V CA 0.484 62.917 62.300 0.222 0.000 1.137 100 V CB 0.733 32.723 31.823 0.279 0.000 0.917 100 V HN 0.294 nan 8.190 nan 0.000 0.484 101 D N 5.156 125.635 120.400 0.133 0.000 2.336 101 D HA 0.072 4.712 4.640 -0.001 0.000 0.249 101 D C 1.250 177.564 176.300 0.024 0.000 1.213 101 D CA -0.413 53.633 54.000 0.076 0.000 0.870 101 D CB 1.107 41.950 40.800 0.072 0.000 1.076 101 D HN 0.739 nan 8.370 nan 0.000 0.483 102 K N 3.457 123.896 120.400 0.064 0.000 2.281 102 K HA -0.171 4.148 4.320 -0.001 0.000 0.203 102 K C 1.301 177.848 176.600 -0.088 0.000 1.046 102 K CA 0.889 57.217 56.287 0.069 0.000 0.938 102 K CB 0.103 32.742 32.500 0.231 0.000 0.737 102 K HN 0.211 nan 8.250 nan 0.000 0.458 103 R N -0.308 119.998 120.500 -0.322 0.000 2.148 103 R HA -0.065 4.274 4.340 -0.001 0.000 0.227 103 R C 1.098 177.120 176.300 -0.464 0.000 1.103 103 R CA 1.383 57.196 56.100 -0.478 0.000 0.983 103 R CB -0.204 29.661 30.300 -0.726 0.000 0.874 103 R HN 0.380 nan 8.270 nan 0.000 0.451 104 Y N -1.680 118.595 120.300 -0.041 0.000 2.535 104 Y HA 0.306 4.856 4.550 -0.001 0.000 0.266 104 Y C 0.581 176.148 175.900 -0.554 0.000 1.088 104 Y CA -0.268 57.692 58.100 -0.234 0.000 1.285 104 Y CB 0.335 38.688 38.460 -0.179 0.000 1.166 104 Y HN -0.050 nan 8.280 nan 0.000 0.525 105 H N -0.194 118.933 119.070 0.096 0.000 2.961 105 H HA 0.200 4.756 4.556 -0.001 0.000 0.371 105 H C -0.926 174.425 175.328 0.037 0.000 1.190 105 H CA -1.068 55.018 56.048 0.063 0.000 1.138 105 H CB 2.162 31.964 29.762 0.067 0.000 1.816 105 H HN 0.032 nan 8.280 nan 0.000 0.551 106 E N 3.744 124.028 120.200 0.140 0.000 2.265 106 E HA 0.105 4.454 4.350 -0.001 0.000 0.272 106 E C -2.274 174.367 176.600 0.068 0.000 1.067 106 E CA -1.672 54.773 56.400 0.074 0.000 0.900 106 E CB 0.545 30.273 29.700 0.047 0.000 1.017 106 E HN 0.224 nan 8.360 nan 0.000 0.431 107 P HA 0.112 nan 4.420 nan 0.000 0.276 107 P C -0.927 176.325 177.300 -0.080 0.000 1.264 107 P CA 0.156 63.238 63.100 -0.030 0.000 0.769 107 P CB 0.539 32.084 31.700 -0.258 0.000 0.840 108 R N 2.038 122.580 120.500 0.071 0.000 2.536 108 R HA 0.675 5.015 4.340 -0.001 0.000 0.279 108 R C 0.577 176.980 176.300 0.172 0.000 1.001 108 R CA -0.127 56.018 56.100 0.075 0.000 1.027 108 R CB 1.121 31.461 30.300 0.066 0.000 1.096 108 R HN 0.764 nan 8.270 nan 0.000 0.502 109 G N 0.374 109.251 108.800 0.129 0.000 2.795 109 G HA2 -0.082 3.878 3.960 -0.001 0.000 0.664 109 G HA3 -0.082 3.878 3.960 -0.001 0.000 0.664 109 G C -0.526 174.528 174.900 0.257 0.000 1.381 109 G CA -0.507 44.681 45.100 0.147 0.000 0.853 109 G HN 0.793 nan 8.290 nan 0.000 0.545 110 A N 0.587 123.511 122.820 0.174 0.000 2.406 110 A HA 0.498 4.818 4.320 -0.001 0.000 0.243 110 A C 1.476 179.108 177.584 0.080 0.000 1.082 110 A CA 0.916 53.076 52.037 0.205 0.000 0.786 110 A CB -0.009 19.029 19.000 0.063 0.000 1.029 110 A HN 2.012 nan 8.150 nan 0.000 0.495 111 W N 1.647 122.872 121.300 -0.125 0.000 2.392 111 W HA -0.127 4.533 4.660 -0.000 0.000 0.279 111 W C 0.244 176.434 176.519 -0.548 0.000 1.225 111 W CA 1.211 58.074 57.345 -0.804 0.000 1.233 111 W CB -0.596 28.358 29.460 -0.842 0.000 1.122 111 W HN 0.779 nan 8.180 nan 0.000 0.561 112 N N 1.488 119.481 118.700 -1.179 0.000 2.389 112 N HA 0.038 4.778 4.740 -0.001 0.000 0.260 112 N C -0.339 174.959 175.510 -0.354 0.000 1.191 112 N CA 0.217 52.640 53.050 -1.046 0.000 0.885 112 N CB -0.413 37.124 38.487 -1.585 0.000 1.162 112 N HN 0.065 nan 8.380 nan 0.000 0.512 113 S N -1.411 114.145 115.700 -0.240 0.000 2.690 113 S HA 0.292 4.761 4.470 -0.001 0.000 0.291 113 S C 0.875 175.219 174.600 -0.427 0.000 1.138 113 S CA -0.713 57.331 58.200 -0.261 0.000 1.013 113 S CB 2.417 65.514 63.200 -0.172 0.000 1.053 113 S HN 0.199 nan 8.310 nan 0.000 0.539 114 E N 0.403 119.988 120.200 -1.024 0.000 2.077 114 E HA -0.239 4.111 4.350 -0.001 0.000 0.193 114 E C 1.711 178.131 176.600 -0.299 0.000 0.989 114 E CA 1.597 57.526 56.400 -0.784 0.000 0.800 114 E CB -0.174 28.954 29.700 -0.952 0.000 0.746 114 E HN 0.831 nan 8.360 nan 0.000 0.452 115 E N -0.077 119.990 120.200 -0.221 0.000 2.110 115 E HA -0.254 4.096 4.350 -0.001 0.000 0.193 115 E C 1.852 178.433 176.600 -0.032 0.000 0.988 115 E CA 1.915 58.263 56.400 -0.086 0.000 0.804 115 E CB -0.408 29.267 29.700 -0.043 0.000 0.745 115 E HN 0.442 nan 8.360 nan 0.000 0.458 116 H N 0.039 119.067 119.070 -0.070 0.000 2.321 116 H HA -0.031 4.525 4.556 -0.000 0.000 0.300 116 H C 1.917 177.224 175.328 -0.034 0.000 1.087 116 H CA 2.319 58.358 56.048 -0.015 0.000 1.319 116 H CB -0.400 29.339 29.762 -0.039 0.000 1.379 116 H HN 0.272 nan 8.280 nan 0.000 0.501 117 I N 0.373 120.735 120.570 -0.348 0.000 2.264 117 I HA -0.232 3.938 4.170 -0.001 0.000 0.248 117 I C 2.175 178.175 176.117 -0.194 0.000 1.111 117 I CA 1.656 62.766 61.300 -0.317 0.000 1.382 117 I CB -0.321 37.623 38.000 -0.093 0.000 1.060 117 I HN 0.390 nan 8.210 nan 0.000 0.418 118 D N 0.546 120.885 120.400 -0.102 0.000 2.117 118 D HA -0.242 4.398 4.640 -0.001 0.000 0.198 118 D C 2.140 178.424 176.300 -0.027 0.000 0.982 118 D CA 1.377 55.396 54.000 0.031 0.000 0.828 118 D CB -0.030 40.800 40.800 0.050 0.000 0.967 118 D HN 0.349 nan 8.370 nan 0.000 0.464 119 Q N -0.337 119.407 119.800 -0.093 0.000 2.046 119 Q HA -0.121 4.219 4.340 -0.001 0.000 0.200 119 Q C 2.097 178.006 176.000 -0.152 0.000 0.975 119 Q CA 1.606 57.349 55.803 -0.101 0.000 0.836 119 Q CB -0.217 28.490 28.738 -0.051 0.000 0.896 119 Q HN 0.276 nan 8.270 nan 0.000 0.428 120 A N 0.057 122.762 122.820 -0.193 0.000 1.902 120 A HA -0.181 4.139 4.320 -0.001 0.000 0.217 120 A C 2.218 179.762 177.584 -0.067 0.000 1.181 120 A CA 2.014 54.008 52.037 -0.071 0.000 0.623 120 A CB -1.002 17.903 19.000 -0.158 0.000 0.818 120 A HN 0.513 nan 8.150 nan 0.000 0.443 121 T N -0.266 114.166 114.554 -0.203 0.000 2.777 121 T HA -0.019 4.331 4.350 -0.001 0.000 0.266 121 T C 1.999 176.400 174.700 -0.499 0.000 1.040 121 T CA 1.336 63.256 62.100 -0.300 0.000 1.141 121 T CB -0.694 68.017 68.868 -0.261 0.000 0.868 121 T HN 0.587 nan 8.240 nan 0.000 0.444 122 G N 1.415 109.838 108.800 -0.628 0.000 2.469 122 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.220 122 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.220 122 G C 1.521 176.276 174.900 -0.242 0.000 1.136 122 G CA 0.609 45.429 45.100 -0.468 0.000 0.759 122 G HN 0.494 nan 8.290 nan 0.000 0.562 123 I N -0.042 120.422 120.570 -0.176 0.000 2.226 123 I HA -0.134 4.035 4.170 -0.001 0.000 0.245 123 I C 2.571 178.728 176.117 0.067 0.000 1.100 123 I CA 0.617 61.842 61.300 -0.126 0.000 1.374 123 I CB -0.200 37.730 38.000 -0.117 0.000 1.057 123 I HN 0.195 nan 8.210 nan 0.000 0.413 124 L N 0.536 121.876 121.223 0.195 0.000 2.017 124 L HA -0.166 4.173 4.340 -0.001 0.000 0.208 124 L C 2.419 179.312 176.870 0.037 0.000 1.073 124 L CA 1.811 56.794 54.840 0.237 0.000 0.745 124 L CB -0.525 41.534 42.059 -0.001 0.000 0.894 124 L HN -0.016 nan 8.230 nan 0.000 0.432 125 V N 0.434 120.264 119.914 -0.141 0.000 2.332 125 V HA -0.320 3.800 4.120 -0.001 0.000 0.248 125 V C 2.441 178.451 176.094 -0.139 0.000 1.055 125 V CA 1.880 64.040 62.300 -0.234 0.000 1.038 125 V CB -1.086 30.598 31.823 -0.232 0.000 0.651 125 V HN 0.522 nan 8.190 nan 0.000 0.450 126 N N 0.107 118.721 118.700 -0.144 0.000 2.061 126 N HA -0.184 4.555 4.740 -0.001 0.000 0.193 126 N C 1.579 176.983 175.510 -0.177 0.000 1.030 126 N CA 1.721 54.651 53.050 -0.201 0.000 0.856 126 N CB -0.533 37.731 38.487 -0.372 0.000 1.023 126 N HN 0.477 nan 8.380 nan 0.000 0.424 127 F N 0.866 120.819 119.950 0.005 0.000 2.259 127 F HA 0.106 4.633 4.527 -0.000 0.000 0.298 127 F C 2.165 177.983 175.800 0.030 0.000 1.088 127 F CA 0.221 58.240 58.000 0.032 0.000 1.358 127 F CB -0.441 38.604 39.000 0.075 0.000 1.040 127 F HN -0.009 nan 8.300 nan 0.000 0.505 128 I N -0.336 120.323 120.570 0.148 0.000 2.179 128 I HA -0.342 3.828 4.170 -0.001 0.000 0.242 128 I C 2.363 178.539 176.117 0.100 0.000 1.088 128 I CA 1.413 62.762 61.300 0.082 0.000 1.357 128 I CB -0.640 37.283 38.000 -0.128 0.000 1.051 128 I HN 0.158 nan 8.210 nan 0.000 0.409 129 Q N 0.496 120.329 119.800 0.055 0.000 2.077 129 Q HA -0.218 4.122 4.340 -0.001 0.000 0.206 129 Q C 2.389 178.422 176.000 0.054 0.000 0.989 129 Q CA 1.594 57.435 55.803 0.063 0.000 0.853 129 Q CB -0.200 28.558 28.738 0.033 0.000 0.907 129 Q HN 0.526 nan 8.270 nan 0.000 0.418 130 L N 0.001 121.257 121.223 0.054 0.000 2.056 130 L HA -0.172 4.167 4.340 -0.001 0.000 0.207 130 L C 2.239 179.140 176.870 0.051 0.000 1.078 130 L CA 0.487 55.355 54.840 0.046 0.000 0.749 130 L CB -0.331 41.775 42.059 0.079 0.000 0.901 130 L HN 0.294 nan 8.230 nan 0.000 0.433 131 I N -0.191 120.455 120.570 0.127 0.000 2.226 131 I HA -0.274 3.896 4.170 -0.001 0.000 0.245 131 I C 2.544 178.717 176.117 0.094 0.000 1.100 131 I CA 1.462 62.847 61.300 0.142 0.000 1.374 131 I CB -1.134 37.020 38.000 0.257 0.000 1.057 131 I HN 0.398 nan 8.210 nan 0.000 0.413 132 Q N 0.443 120.311 119.800 0.113 0.000 2.112 132 Q HA -0.220 4.119 4.340 -0.001 0.000 0.206 132 Q C 2.201 178.212 176.000 0.018 0.000 0.987 132 Q CA 1.403 57.263 55.803 0.096 0.000 0.858 132 Q CB -0.054 28.757 28.738 0.123 0.000 0.905 132 Q HN 0.358 nan 8.270 nan 0.000 0.420 133 K N 0.843 121.234 120.400 -0.015 0.000 2.057 133 K HA -0.138 4.182 4.320 -0.001 0.000 0.206 133 K C 1.863 178.363 176.600 -0.167 0.000 1.050 133 K CA 1.169 57.416 56.287 -0.067 0.000 0.935 133 K CB -0.223 32.244 32.500 -0.056 0.000 0.715 133 K HN 0.130 nan 8.250 nan 0.000 0.439 134 K N -0.556 119.684 120.400 -0.268 0.000 2.103 134 K HA -0.032 4.288 4.320 -0.001 0.000 0.204 134 K C -0.075 175.989 176.600 -0.894 0.000 1.052 134 K CA 0.855 56.793 56.287 -0.581 0.000 0.945 134 K CB 0.216 32.289 32.500 -0.711 0.000 0.722 134 K HN -0.061 nan 8.250 nan 0.000 0.443 135 F N 0.918 120.630 119.950 -0.396 0.000 2.523 135 F HA 0.311 4.837 4.527 -0.001 0.000 0.322 135 F C -2.038 173.584 175.800 -0.297 0.000 1.361 135 F CA -2.387 55.242 58.000 -0.618 0.000 1.151 135 F CB 1.646 39.667 39.000 -1.631 0.000 1.391 135 F HN -0.001 nan 8.300 nan 0.000 0.566 136 P HA -0.079 nan 4.420 nan 0.000 0.222 136 P C 1.181 178.542 177.300 0.102 0.000 1.147 136 P CA 1.121 64.245 63.100 0.040 0.000 0.790 136 P CB 0.435 32.138 31.700 0.005 0.000 0.780 137 S N -2.359 113.420 115.700 0.133 0.000 2.524 137 S HA 0.050 4.520 4.470 -0.001 0.000 0.216 137 S C 0.414 175.185 174.600 0.286 0.000 0.987 137 S CA -0.375 57.930 58.200 0.175 0.000 0.909 137 S CB -0.405 62.884 63.200 0.149 0.000 0.781 137 S HN 0.115 nan 8.310 nan 0.000 0.521 138 W N 3.592 124.941 121.300 0.081 0.000 2.253 138 W HA 0.158 4.818 4.660 -0.001 0.000 0.348 138 W C 1.245 177.759 176.519 -0.009 0.000 1.267 138 W CA -1.032 56.313 57.345 -0.000 0.000 1.298 138 W CB -0.204 29.265 29.460 0.015 0.000 1.181 138 W HN 0.117 nan 8.180 nan 0.000 0.585 139 S N 0.562 116.332 115.700 0.118 0.000 2.584 139 S HA 0.039 4.509 4.470 -0.001 0.000 0.270 139 S C 1.388 176.058 174.600 0.118 0.000 1.346 139 S CA 0.257 58.492 58.200 0.057 0.000 1.018 139 S CB 0.932 64.096 63.200 -0.059 0.000 0.899 139 S HN 0.529 nan 8.310 nan 0.000 0.542 140 T N 0.815 115.432 114.554 0.105 0.000 2.737 140 T HA -0.157 4.193 4.350 -0.001 0.000 0.269 140 T C 1.292 176.073 174.700 0.135 0.000 1.040 140 T CA 1.803 63.982 62.100 0.131 0.000 1.142 140 T CB -0.694 68.234 68.868 0.099 0.000 0.861 140 T HN 0.728 nan 8.240 nan 0.000 0.456 141 E N 1.278 121.527 120.200 0.081 0.000 2.072 141 E HA -0.007 4.342 4.350 -0.001 0.000 0.190 141 E C 2.594 179.243 176.600 0.082 0.000 0.982 141 E CA 0.850 57.295 56.400 0.074 0.000 0.803 141 E CB -0.329 29.390 29.700 0.032 0.000 0.755 141 E HN 0.624 nan 8.360 nan 0.000 0.453 142 Q N 0.288 120.081 119.800 -0.012 0.000 2.096 142 Q HA -0.223 4.116 4.340 -0.001 0.000 0.204 142 Q C 2.214 178.370 176.000 0.261 0.000 0.982 142 Q CA 1.453 57.212 55.803 -0.074 0.000 0.850 142 Q CB -0.148 28.231 28.738 -0.599 0.000 0.901 142 Q HN 0.383 nan 8.270 nan 0.000 0.422 143 Q N 0.127 120.156 119.800 0.380 0.000 2.124 143 Q HA -0.177 4.163 4.340 -0.001 0.000 0.202 143 Q C 2.109 178.313 176.000 0.340 0.000 0.977 143 Q CA 0.986 57.076 55.803 0.479 0.000 0.850 143 Q CB -0.143 28.812 28.738 0.361 0.000 0.901 143 Q HN 0.244 nan 8.270 nan 0.000 0.429 144 L N 1.278 122.650 121.223 0.249 0.000 2.046 144 L HA -0.184 4.156 4.340 -0.001 0.000 0.208 144 L C 2.147 179.127 176.870 0.184 0.000 1.077 144 L CA 1.901 56.857 54.840 0.193 0.000 0.747 144 L CB -0.420 41.736 42.059 0.163 0.000 0.896 144 L HN 0.024 nan 8.230 nan 0.000 0.432 145 K N -0.955 119.561 120.400 0.193 0.000 2.057 145 K HA -0.104 4.215 4.320 -0.001 0.000 0.206 145 K C 2.001 178.712 176.600 0.186 0.000 1.050 145 K CA 1.272 57.655 56.287 0.161 0.000 0.935 145 K CB -0.599 31.991 32.500 0.150 0.000 0.715 145 K HN 0.471 nan 8.250 nan 0.000 0.439 146 G N 0.383 109.360 108.800 0.296 0.000 2.442 146 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.219 146 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.219 146 G C 1.538 176.586 174.900 0.248 0.000 1.141 146 G CA 0.939 46.257 45.100 0.363 0.000 0.763 146 G HN 0.442 nan 8.290 nan 0.000 0.554 147 A N 0.611 123.575 122.820 0.240 0.000 1.930 147 A HA 0.093 4.412 4.320 -0.001 0.000 0.217 147 A C 2.386 180.057 177.584 0.146 0.000 1.175 147 A CA 1.186 53.345 52.037 0.203 0.000 0.627 147 A CB -0.294 18.829 19.000 0.205 0.000 0.815 147 A HN 0.379 nan 8.150 nan 0.000 0.443 148 I N -0.357 120.309 120.570 0.159 0.000 2.252 148 I HA -0.234 3.936 4.170 -0.001 0.000 0.245 148 I C 2.969 179.237 176.117 0.252 0.000 1.102 148 I CA 0.912 62.331 61.300 0.199 0.000 1.385 148 I CB -0.313 37.780 38.000 0.155 0.000 1.064 148 I HN 0.347 nan 8.210 nan 0.000 0.414 149 A N 0.836 123.760 122.820 0.173 0.000 1.908 149 A HA -0.214 4.106 4.320 -0.001 0.000 0.218 149 A C 2.507 180.025 177.584 -0.110 0.000 1.181 149 A CA 2.028 54.128 52.037 0.105 0.000 0.627 149 A CB -0.884 18.164 19.000 0.080 0.000 0.818 149 A HN 0.437 nan 8.150 nan 0.000 0.445 150 A N -2.030 120.671 122.820 -0.199 0.000 2.015 150 A HA -0.057 4.262 4.320 -0.001 0.000 0.219 150 A C 2.040 178.940 177.584 -1.141 0.000 1.163 150 A CA 1.449 53.132 52.037 -0.591 0.000 0.646 150 A CB -0.726 17.954 19.000 -0.532 0.000 0.806 150 A HN 0.720 nan 8.150 nan 0.000 0.448 151 Y N 1.171 120.982 120.300 -0.815 0.000 2.165 151 Y HA -0.238 4.311 4.550 -0.001 0.000 0.286 151 Y C 2.374 178.012 175.900 -0.437 0.000 1.155 151 Y CA 2.139 59.939 58.100 -0.500 0.000 1.164 151 Y CB -0.122 38.306 38.460 -0.054 0.000 0.978 151 Y HN 0.495 nan 8.280 nan 0.000 0.513 152 N N -1.522 116.884 118.700 -0.490 0.000 2.207 152 N HA -0.147 4.593 4.740 -0.001 0.000 0.182 152 N C 1.480 176.754 175.510 -0.394 0.000 1.020 152 N CA 1.824 54.480 53.050 -0.657 0.000 0.858 152 N CB -0.077 37.676 38.487 -1.223 0.000 0.991 152 N HN 0.341 nan 8.380 nan 0.000 0.427 153 T N -0.815 113.529 114.554 -0.350 0.000 3.003 153 T HA 0.357 4.706 4.350 -0.001 0.000 0.261 153 T C -0.049 174.523 174.700 -0.212 0.000 1.003 153 T CA 0.572 62.540 62.100 -0.219 0.000 0.917 153 T CB -0.186 68.597 68.868 -0.142 0.000 1.084 153 T HN 0.560 nan 8.240 nan 0.000 0.522 154 G N 2.008 110.605 108.800 -0.339 0.000 2.719 154 G HA2 -0.155 3.805 3.960 -0.001 0.000 0.686 154 G HA3 -0.155 3.805 3.960 -0.001 0.000 0.686 154 G C 0.151 174.957 174.900 -0.156 0.000 1.201 154 G CA -0.055 44.904 45.100 -0.236 0.000 0.768 154 G HN 0.328 nan 8.290 nan 0.000 0.629 155 D N 0.416 120.819 120.400 0.006 0.000 2.264 155 D HA -0.056 4.583 4.640 -0.001 0.000 0.208 155 D C 2.099 178.429 176.300 0.050 0.000 0.966 155 D CA 1.583 55.629 54.000 0.076 0.000 0.864 155 D CB -0.583 40.351 40.800 0.223 0.000 0.933 155 D HN 1.032 nan 8.370 nan 0.000 0.499 156 G N 0.498 109.311 108.800 0.022 0.000 2.471 156 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.219 156 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.219 156 G C 1.607 176.518 174.900 0.018 0.000 1.125 156 G CA -0.108 44.997 45.100 0.009 0.000 0.775 156 G HN 0.257 nan 8.290 nan 0.000 0.548 157 R N -0.342 120.164 120.500 0.011 0.000 2.586 157 R HA 0.254 4.593 4.340 -0.001 0.000 0.336 157 R C -0.758 175.572 176.300 0.050 0.000 1.060 157 R CA -0.165 55.948 56.100 0.021 0.000 1.079 157 R CB 1.295 31.591 30.300 -0.006 0.000 1.317 157 R HN 0.135 nan 8.270 nan 0.000 0.568 158 V N 1.570 121.542 119.914 0.095 0.000 2.311 158 V HA 0.151 4.271 4.120 -0.001 0.000 0.275 158 V C 0.517 176.782 176.094 0.285 0.000 1.022 158 V CA -0.093 62.313 62.300 0.177 0.000 0.830 158 V CB 1.321 33.273 31.823 0.216 0.000 1.012 158 V HN 0.295 nan 8.190 nan 0.000 0.452 159 E N 2.454 122.805 120.200 0.253 0.000 2.330 159 E HA 0.151 4.501 4.350 -0.001 0.000 0.200 159 E C 0.665 177.490 176.600 0.376 0.000 0.922 159 E CA 0.393 56.976 56.400 0.305 0.000 0.935 159 E CB 0.956 30.762 29.700 0.175 0.000 0.917 159 E HN 0.709 nan 8.360 nan 0.000 0.491 160 S N -1.350 114.503 115.700 0.256 0.000 2.588 160 S HA 0.203 4.673 4.470 -0.001 0.000 0.275 160 S C 0.078 174.763 174.600 0.141 0.000 1.130 160 S CA -0.837 57.508 58.200 0.242 0.000 0.855 160 S CB 1.153 64.452 63.200 0.165 0.000 1.116 160 S HN 0.156 nan 8.310 nan 0.000 0.472 161 Y N 1.382 121.585 120.300 -0.162 0.000 2.128 161 Y HA -0.070 4.480 4.550 -0.000 0.000 0.284 161 Y C 2.284 178.009 175.900 -0.291 0.000 1.154 161 Y CA 2.379 60.110 58.100 -0.615 0.000 1.149 161 Y CB -0.268 37.525 38.460 -1.112 0.000 0.976 161 Y HN 0.849 nan 8.280 nan 0.000 0.505 162 E N -0.639 119.440 120.200 -0.202 0.000 2.153 162 E HA -0.161 4.189 4.350 -0.001 0.000 0.194 162 E C 1.676 178.163 176.600 -0.189 0.000 0.988 162 E CA 1.440 57.719 56.400 -0.202 0.000 0.811 162 E CB -0.302 29.365 29.700 -0.055 0.000 0.746 162 E HN 0.486 nan 8.360 nan 0.000 0.466 163 S N 0.184 115.814 115.700 -0.117 0.000 2.573 163 S HA 0.115 4.584 4.470 -0.001 0.000 0.244 163 S C 1.441 175.999 174.600 -0.070 0.000 0.984 163 S CA -0.255 57.901 58.200 -0.072 0.000 1.001 163 S CB 0.614 63.806 63.200 -0.012 0.000 0.788 163 S HN 0.028 nan 8.310 nan 0.000 0.456 164 V N 1.405 121.228 119.914 -0.153 0.000 2.453 164 V HA -0.158 3.962 4.120 -0.001 0.000 0.252 164 V C 1.290 177.363 176.094 -0.035 0.000 1.068 164 V CA 2.329 64.574 62.300 -0.093 0.000 1.070 164 V CB -0.340 31.350 31.823 -0.223 0.000 0.664 164 V HN 0.530 nan 8.190 nan 0.000 0.461 165 D N -1.266 119.102 120.400 -0.054 0.000 2.398 165 D HA 0.098 4.737 4.640 -0.001 0.000 0.210 165 D C 2.159 178.459 176.300 -0.000 0.000 1.094 165 D CA 0.936 54.931 54.000 -0.007 0.000 0.839 165 D CB 0.409 41.201 40.800 -0.013 0.000 0.963 165 D HN 0.654 nan 8.370 nan 0.000 0.506 166 S N 0.161 115.854 115.700 -0.011 0.000 2.399 166 S HA -0.112 4.357 4.470 -0.001 0.000 0.231 166 S C 1.547 176.150 174.600 0.005 0.000 1.022 166 S CA 0.615 58.813 58.200 -0.004 0.000 0.983 166 S CB -0.004 63.193 63.200 -0.004 0.000 0.803 166 S HN 0.096 nan 8.310 nan 0.000 0.480 167 R N 2.385 122.889 120.500 0.007 0.000 2.552 167 R HA 0.232 4.571 4.340 -0.001 0.000 0.314 167 R C 0.389 176.685 176.300 -0.006 0.000 1.041 167 R CA 0.332 56.434 56.100 0.003 0.000 1.076 167 R CB -0.286 30.016 30.300 0.003 0.000 1.290 167 R HN 0.699 nan 8.270 nan 0.000 0.563 168 T N -1.738 112.820 114.554 0.006 0.000 2.927 168 T HA 0.256 4.605 4.350 -0.001 0.000 0.281 168 T C 0.447 175.167 174.700 0.034 0.000 0.998 168 T CA -0.419 61.685 62.100 0.008 0.000 1.019 168 T CB 1.612 70.520 68.868 0.067 0.000 1.061 168 T HN -0.056 nan 8.240 nan 0.000 0.518 169 T N 1.746 116.321 114.554 0.036 0.000 2.905 169 T HA 0.376 4.726 4.350 -0.001 0.000 0.299 169 T C 1.654 176.413 174.700 0.098 0.000 1.024 169 T CA 0.970 63.111 62.100 0.067 0.000 1.151 169 T CB -0.351 68.570 68.868 0.089 0.000 0.987 169 T HN 1.517 nan 8.240 nan 0.000 0.535 170 G N 3.104 111.941 108.800 0.062 0.000 2.189 170 G HA2 -0.394 3.566 3.960 -0.001 0.000 0.267 170 G HA3 -0.394 3.566 3.960 -0.001 0.000 0.267 170 G C 0.558 175.480 174.900 0.038 0.000 0.975 170 G CA 0.438 45.567 45.100 0.049 0.000 0.644 170 G HN 0.822 nan 8.290 nan 0.000 0.537 171 K N -0.661 119.765 120.400 0.042 0.000 3.088 171 K HA -0.268 4.051 4.320 -0.001 0.000 0.273 171 K C 0.514 177.130 176.600 0.026 0.000 1.111 171 K CA 1.732 58.036 56.287 0.028 0.000 0.803 171 K CB -1.125 31.381 32.500 0.011 0.000 1.226 171 K HN 0.964 nan 8.250 nan 0.000 0.485 172 D N -2.562 117.870 120.400 0.053 0.000 2.704 172 D HA -0.014 4.626 4.640 -0.001 0.000 0.291 172 D C 0.589 176.919 176.300 0.050 0.000 1.610 172 D CA -0.479 53.538 54.000 0.029 0.000 0.807 172 D CB -0.662 40.140 40.800 0.004 0.000 1.233 172 D HN 0.190 nan 8.370 nan 0.000 0.445 173 Y N 2.487 122.782 120.300 -0.007 0.000 2.070 173 Y HA -0.251 4.299 4.550 -0.001 0.000 0.280 173 Y C 2.498 178.402 175.900 0.007 0.000 1.148 173 Y CA 3.034 61.139 58.100 0.008 0.000 1.125 173 Y CB -0.117 38.354 38.460 0.019 0.000 0.975 173 Y HN 0.115 nan 8.280 nan 0.000 0.492 174 S N -0.461 115.324 115.700 0.141 0.000 2.383 174 S HA -0.189 4.280 4.470 -0.001 0.000 0.227 174 S C 1.693 176.270 174.600 -0.037 0.000 1.026 174 S CA 1.427 59.656 58.200 0.049 0.000 0.981 174 S CB -0.946 62.314 63.200 0.101 0.000 0.818 174 S HN 0.618 nan 8.310 nan 0.000 0.472 175 N N 2.103 120.779 118.700 -0.039 0.000 2.069 175 N HA -0.108 4.631 4.740 -0.001 0.000 0.191 175 N C 1.596 177.074 175.510 -0.053 0.000 1.031 175 N CA 1.555 54.577 53.050 -0.047 0.000 0.852 175 N CB -0.333 38.123 38.487 -0.051 0.000 1.018 175 N HN 0.491 nan 8.380 nan 0.000 0.423 176 D N 0.208 120.558 120.400 -0.083 0.000 2.084 176 D HA -0.076 4.564 4.640 -0.001 0.000 0.196 176 D C 1.873 178.105 176.300 -0.114 0.000 0.985 176 D CA 0.704 54.648 54.000 -0.093 0.000 0.826 176 D CB -0.275 40.457 40.800 -0.112 0.000 0.978 176 D HN -0.022 nan 8.370 nan 0.000 0.456 177 V N 0.201 119.985 119.914 -0.216 0.000 2.332 177 V HA -0.235 3.884 4.120 -0.001 0.000 0.248 177 V C 2.773 178.834 176.094 -0.055 0.000 1.055 177 V CA 1.426 63.611 62.300 -0.191 0.000 1.038 177 V CB -0.480 31.139 31.823 -0.341 0.000 0.651 177 V HN 0.126 nan 8.190 nan 0.000 0.450 178 V N 0.218 120.112 119.914 -0.034 0.000 2.255 178 V HA -0.312 3.808 4.120 -0.001 0.000 0.247 178 V C 2.700 178.831 176.094 0.062 0.000 1.051 178 V CA 2.284 64.600 62.300 0.026 0.000 1.018 178 V CB -1.163 30.679 31.823 0.030 0.000 0.641 178 V HN 0.583 nan 8.190 nan 0.000 0.445 179 A N -0.203 122.652 122.820 0.058 0.000 1.902 179 A HA -0.217 4.103 4.320 -0.001 0.000 0.217 179 A C 2.349 180.041 177.584 0.179 0.000 1.181 179 A CA 1.760 53.875 52.037 0.130 0.000 0.623 179 A CB -0.510 18.539 19.000 0.083 0.000 0.818 179 A HN 0.522 nan 8.150 nan 0.000 0.443 180 R N -0.445 120.109 120.500 0.089 0.000 2.091 180 R HA -0.155 4.185 4.340 -0.001 0.000 0.238 180 R C 2.461 178.828 176.300 0.112 0.000 1.136 180 R CA 1.353 57.475 56.100 0.037 0.000 0.959 180 R CB -0.579 29.728 30.300 0.013 0.000 0.856 180 R HN 0.519 nan 8.270 nan 0.000 0.437 181 A N 1.356 124.273 122.820 0.162 0.000 1.902 181 A HA -0.215 4.105 4.320 -0.001 0.000 0.217 181 A C 2.085 179.775 177.584 0.176 0.000 1.181 181 A CA 1.263 53.433 52.037 0.221 0.000 0.623 181 A CB -0.380 18.707 19.000 0.145 0.000 0.818 181 A HN 0.359 nan 8.150 nan 0.000 0.443 182 Q N -2.202 117.673 119.800 0.126 0.000 2.170 182 Q HA -0.224 4.115 4.340 -0.001 0.000 0.203 182 Q C 1.881 177.873 176.000 -0.014 0.000 0.976 182 Q CA 1.562 57.413 55.803 0.080 0.000 0.858 182 Q CB -0.248 28.558 28.738 0.113 0.000 0.907 182 Q HN 0.886 nan 8.270 nan 0.000 0.433 183 W N -0.070 121.088 121.300 -0.237 0.000 2.381 183 W HA -0.212 4.448 4.660 -0.000 0.000 0.301 183 W C 1.392 177.760 176.519 -0.251 0.000 1.205 183 W CA 1.299 58.375 57.345 -0.448 0.000 1.285 183 W CB -0.116 28.959 29.460 -0.642 0.000 1.133 183 W HN 0.103 nan 8.180 nan 0.000 0.521 184 Y N 0.611 121.037 120.300 0.210 0.000 2.314 184 Y HA -0.126 4.423 4.550 -0.001 0.000 0.293 184 Y C 2.372 178.276 175.900 0.006 0.000 1.129 184 Y CA 1.799 60.009 58.100 0.184 0.000 1.201 184 Y CB -1.100 37.533 38.460 0.289 0.000 0.999 184 Y HN -0.146 nan 8.280 nan 0.000 0.541 185 K N 1.034 121.511 120.400 0.129 0.000 2.057 185 K HA -0.176 4.144 4.320 -0.001 0.000 0.206 185 K C 2.059 178.613 176.600 -0.076 0.000 1.050 185 K CA 1.613 57.928 56.287 0.047 0.000 0.935 185 K CB -0.151 32.377 32.500 0.047 0.000 0.715 185 K HN 0.051 nan 8.250 nan 0.000 0.439 186 K N 0.407 120.692 120.400 -0.192 0.000 2.062 186 K HA 0.039 4.359 4.320 -0.001 0.000 0.205 186 K C 1.457 177.849 176.600 -0.347 0.000 1.051 186 K CA 1.648 57.779 56.287 -0.259 0.000 0.941 186 K CB -0.092 32.223 32.500 -0.308 0.000 0.719 186 K HN 0.209 nan 8.250 nan 0.000 0.440 187 N N -0.197 118.158 118.700 -0.575 0.000 2.388 187 N HA 0.095 4.835 4.740 -0.001 0.000 0.176 187 N C 0.410 175.729 175.510 -0.319 0.000 1.062 187 N CA 0.865 53.533 53.050 -0.637 0.000 0.895 187 N CB 0.489 38.126 38.487 -1.417 0.000 1.018 187 N HN 0.359 nan 8.380 nan 0.000 0.456 188 G N 1.399 110.104 108.800 -0.158 0.000 2.804 188 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.230 188 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.230 188 G C -0.543 174.501 174.900 0.240 0.000 1.386 188 G CA 0.074 45.175 45.100 0.001 0.000 0.875 188 G HN 0.367 nan 8.290 nan 0.000 0.557 189 F N 0.000 119.999 119.950 0.082 0.000 2.286 189 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 189 F CA 0.000 58.074 58.000 0.124 0.000 1.383 189 F CB 0.000 39.100 39.000 0.167 0.000 1.145 189 F HN 0.000 nan 8.300 nan 0.000 0.574