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 2a8q_1_A DATA FIRST_RESID 18 DATA SEQUENCE PRNISREESL QLEGYKHACH ALLHAPSQAK LFDRVPIRRV LLMMMRFDGR DATA SEQUENCE LGFPGGFVXX RDISLEEGLK RELEEELGPA LATVEVTEDD YRSSQVREHP DATA SEQUENCE QKCVTHFYIK ELKLEEIERI EAEAVNAKDH GLEVMGLIRV PLYTLRDRVG DATA SEQUENCE GLPAFLXNNF IGNSKSQLLY ALRSLKLLRE DQIQEVLKAS HR 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 18 P HA 0.000 nan 4.420 nan 0.000 0.216 18 P C 0.000 177.284 177.300 -0.027 0.000 1.155 18 P CA 0.000 63.084 63.100 -0.027 0.000 0.800 18 P CB 0.000 31.690 31.700 -0.016 0.000 0.726 19 R N 0.628 121.110 120.500 -0.030 0.000 2.522 19 R HA 0.648 4.989 4.340 0.001 0.000 0.283 19 R C -0.704 175.576 176.300 -0.033 0.000 1.074 19 R CA 0.123 56.207 56.100 -0.026 0.000 0.925 19 R CB 0.189 30.479 30.300 -0.015 0.000 1.205 19 R HN 0.468 nan 8.270 nan 0.000 0.436 20 N N 1.551 120.233 118.700 -0.031 0.000 2.518 20 N HA 0.473 5.213 4.740 0.001 0.000 0.266 20 N C -0.688 174.810 175.510 -0.021 0.000 1.196 20 N CA 0.253 53.282 53.050 -0.035 0.000 0.947 20 N CB 0.954 39.424 38.487 -0.028 0.000 1.098 20 N HN 0.689 nan 8.380 nan 0.000 0.450 21 I N 0.076 120.634 120.570 -0.020 0.000 3.004 21 I HA 0.315 4.486 4.170 0.001 0.000 0.305 21 I C -0.031 176.103 176.117 0.028 0.000 1.312 21 I CA -0.521 60.780 61.300 0.001 0.000 0.992 21 I CB 1.859 39.856 38.000 -0.005 0.000 1.282 21 I HN 0.524 nan 8.210 nan 0.000 0.449 22 S N 2.775 118.501 115.700 0.044 0.000 2.603 22 S HA 0.549 5.020 4.470 0.001 0.000 0.268 22 S C 1.178 175.837 174.600 0.097 0.000 1.317 22 S CA 0.274 58.518 58.200 0.073 0.000 1.012 22 S CB 0.944 64.175 63.200 0.052 0.000 0.926 22 S HN 0.797 nan 8.310 nan 0.000 0.539 23 R N 0.706 121.278 120.500 0.120 0.000 2.092 23 R HA -0.008 4.332 4.340 0.001 0.000 0.231 23 R C 1.813 178.134 176.300 0.035 0.000 1.119 23 R CA 2.223 58.365 56.100 0.070 0.000 0.970 23 R CB -1.307 28.909 30.300 -0.139 0.000 0.864 23 R HN 0.831 nan 8.270 nan 0.000 0.440 24 E N -0.215 119.997 120.200 0.020 0.000 2.230 24 E HA 0.049 4.400 4.350 0.001 0.000 0.192 24 E C 2.473 179.089 176.600 0.027 0.000 0.987 24 E CA 1.240 57.647 56.400 0.013 0.000 0.841 24 E CB 0.204 29.907 29.700 0.005 0.000 0.783 24 E HN 0.768 nan 8.360 nan 0.000 0.481 25 E N 0.150 120.370 120.200 0.035 0.000 2.274 25 E HA -0.069 4.282 4.350 0.001 0.000 0.194 25 E C 2.019 178.646 176.600 0.044 0.000 0.996 25 E CA 1.414 57.834 56.400 0.034 0.000 0.840 25 E CB -0.945 28.773 29.700 0.030 0.000 0.772 25 E HN 0.382 nan 8.360 nan 0.000 0.491 26 S N 0.035 115.774 115.700 0.065 0.000 2.341 26 S HA 0.345 4.815 4.470 0.001 0.000 0.216 26 S C 2.528 177.189 174.600 0.102 0.000 1.034 26 S CA 1.901 60.158 58.200 0.094 0.000 0.964 26 S CB -0.717 62.572 63.200 0.148 0.000 0.882 26 S HN 1.200 nan 8.310 nan 0.000 0.469 27 L N 0.233 121.511 121.223 0.092 0.000 2.353 27 L HA 0.405 4.745 4.340 0.001 0.000 0.220 27 L C 2.499 179.390 176.870 0.036 0.000 1.133 27 L CA 2.235 57.108 54.840 0.055 0.000 0.798 27 L CB -2.290 39.774 42.059 0.009 0.000 0.922 27 L HN 0.826 nan 8.230 nan 0.000 0.445 28 Q N -1.031 118.789 119.800 0.034 0.000 2.188 28 Q HA 0.690 5.030 4.340 0.001 0.000 0.212 28 Q C 0.669 176.687 176.000 0.029 0.000 0.846 28 Q CA 0.681 56.499 55.803 0.025 0.000 0.989 28 Q CB -1.086 27.663 28.738 0.018 0.000 1.114 28 Q HN 1.642 nan 8.270 nan 0.000 0.488 29 L N 0.026 121.272 121.223 0.040 0.000 2.371 29 L HA 0.911 5.252 4.340 0.001 0.000 0.272 29 L C 0.580 177.472 176.870 0.037 0.000 1.124 29 L CA -0.327 54.536 54.840 0.038 0.000 0.816 29 L CB -0.269 41.817 42.059 0.046 0.000 1.129 29 L HN 0.681 nan 8.230 nan 0.000 0.448 30 E N 1.417 121.635 120.200 0.030 0.000 2.371 30 E HA 0.677 5.027 4.350 0.001 0.000 0.257 30 E C 1.311 177.930 176.600 0.033 0.000 1.134 30 E CA 0.547 56.964 56.400 0.028 0.000 0.919 30 E CB 0.349 30.061 29.700 0.022 0.000 1.025 30 E HN 2.833 nan 8.360 nan 0.000 0.438 31 G N -1.048 107.770 108.800 0.031 0.000 2.614 31 G HA2 0.234 4.195 3.960 0.001 0.000 0.303 31 G HA3 0.234 4.195 3.960 0.001 0.000 0.303 31 G C 1.212 176.142 174.900 0.049 0.000 1.270 31 G CA 2.284 47.405 45.100 0.034 0.000 0.988 31 G HN 2.643 nan 8.290 nan 0.000 0.551 32 Y N -2.646 117.687 120.300 0.055 0.000 2.515 32 Y HA 0.336 4.887 4.550 0.001 0.000 0.040 32 Y C 0.842 176.803 175.900 0.102 0.000 1.709 32 Y CA 1.161 59.307 58.100 0.077 0.000 1.412 32 Y CB -1.719 36.786 38.460 0.076 0.000 2.058 32 Y HN 2.805 nan 8.280 nan 0.000 0.256 33 K N 1.508 121.994 120.400 0.143 0.000 2.221 33 K HA 0.873 5.194 4.320 0.001 0.000 0.258 33 K C -0.095 176.667 176.600 0.270 0.000 0.944 33 K CA 0.337 56.748 56.287 0.207 0.000 0.823 33 K CB 0.464 33.103 32.500 0.232 0.000 1.113 33 K HN 2.748 nan 8.250 nan 0.000 0.431 34 H N -0.544 118.694 119.070 0.280 0.000 2.473 34 H HA 0.840 5.397 4.556 0.001 0.000 0.327 34 H C 0.092 175.561 175.328 0.235 0.000 1.105 34 H CA -0.449 55.766 56.048 0.277 0.000 1.280 34 H CB 1.330 31.234 29.762 0.236 0.000 1.450 34 H HN 1.329 nan 8.280 nan 0.000 0.492 35 A N 1.085 124.028 122.820 0.205 0.000 2.414 35 A HA 0.631 4.951 4.320 0.001 0.000 0.306 35 A C -0.825 176.855 177.584 0.161 0.000 1.054 35 A CA -0.338 51.705 52.037 0.011 0.000 0.724 35 A CB 0.848 19.758 19.000 -0.150 0.000 1.267 35 A HN 1.001 nan 8.150 nan 0.000 0.418 36 C N 2.564 121.824 119.300 -0.066 0.000 2.396 36 C HA 0.797 5.257 4.460 0.001 0.000 0.321 36 C C -0.462 174.374 174.990 -0.258 0.000 1.233 36 C CA -0.473 58.554 59.018 0.015 0.000 1.440 36 C CB 0.373 28.084 27.740 -0.048 0.000 2.110 36 C HN 0.894 nan 8.230 nan 0.000 0.473 37 H N 0.773 119.975 119.070 0.219 0.000 2.865 37 H HA 0.767 5.323 4.556 0.001 0.000 0.372 37 H C -0.547 174.870 175.328 0.148 0.000 1.173 37 H CA -0.396 55.783 56.048 0.218 0.000 1.147 37 H CB 2.247 32.217 29.762 0.346 0.000 1.805 37 H HN 0.755 nan 8.280 nan 0.000 0.553 38 A N 2.121 125.051 122.820 0.184 0.000 2.393 38 A HA 0.403 4.723 4.320 0.001 0.000 0.306 38 A C -1.308 176.228 177.584 -0.080 0.000 1.050 38 A CA -0.652 51.343 52.037 -0.069 0.000 0.724 38 A CB 1.533 20.505 19.000 -0.048 0.000 1.248 38 A HN 0.415 nan 8.150 nan 0.000 0.424 39 L N 3.510 124.507 121.223 -0.377 0.000 2.260 39 L HA 0.606 4.946 4.340 0.001 0.000 0.289 39 L C -1.017 175.890 176.870 0.061 0.000 1.057 39 L CA 0.003 54.772 54.840 -0.117 0.000 0.811 39 L CB 0.096 42.030 42.059 -0.208 0.000 1.184 39 L HN 0.556 nan 8.230 nan 0.000 0.429 40 L N 6.356 127.671 121.223 0.153 0.000 2.295 40 L HA 0.623 4.963 4.340 0.001 0.000 0.285 40 L C -0.610 176.376 176.870 0.193 0.000 1.035 40 L CA -0.692 54.223 54.840 0.126 0.000 0.806 40 L CB 1.182 43.284 42.059 0.072 0.000 1.214 40 L HN 0.830 nan 8.230 nan 0.000 0.426 41 H N 1.418 120.509 119.070 0.035 0.000 3.016 41 H HA 0.924 5.481 4.556 0.001 0.000 0.362 41 H C -1.492 173.849 175.328 0.022 0.000 1.233 41 H CA -0.917 55.153 56.048 0.037 0.000 1.124 41 H CB 1.861 31.647 29.762 0.040 0.000 1.850 41 H HN 0.729 nan 8.280 nan 0.000 0.549 42 A N 1.854 124.681 122.820 0.012 0.000 2.574 42 A HA 0.600 4.920 4.320 0.001 0.000 0.297 42 A C -3.132 174.480 177.584 0.046 0.000 1.062 42 A CA -1.784 50.229 52.037 -0.040 0.000 0.686 42 A CB 1.414 20.388 19.000 -0.044 0.000 1.285 42 A HN 0.628 nan 8.150 nan 0.000 0.403 43 P HA 0.403 nan 4.420 nan 0.000 0.274 43 P C -0.326 176.992 177.300 0.029 0.000 1.237 43 P CA -0.031 63.096 63.100 0.045 0.000 0.793 43 P CB 1.561 33.280 31.700 0.032 0.000 0.977 44 S N 0.587 116.304 115.700 0.030 0.000 2.572 44 S HA 0.211 4.682 4.470 0.001 0.000 0.274 44 S C 0.249 174.859 174.600 0.016 0.000 1.150 44 S CA -0.559 57.654 58.200 0.020 0.000 0.944 44 S CB 0.989 64.202 63.200 0.022 0.000 1.071 44 S HN 0.229 nan 8.310 nan 0.000 0.479 45 Q N 1.962 121.767 119.800 0.009 0.000 2.360 45 Q HA 0.349 4.690 4.340 0.001 0.000 0.202 45 Q C 0.819 176.818 176.000 -0.002 0.000 0.915 45 Q CA 0.210 56.016 55.803 0.005 0.000 0.943 45 Q CB 0.048 28.787 28.738 0.003 0.000 1.064 45 Q HN 0.722 nan 8.270 nan 0.000 0.511 46 A N 1.532 124.349 122.820 -0.005 0.000 2.425 46 A HA 0.316 4.636 4.320 0.001 0.000 0.242 46 A C -0.048 177.516 177.584 -0.033 0.000 1.077 46 A CA 0.046 52.072 52.037 -0.019 0.000 0.781 46 A CB 0.422 19.410 19.000 -0.021 0.000 1.020 46 A HN 0.066 nan 8.150 nan 0.000 0.494 47 K N 1.119 121.487 120.400 -0.054 0.000 2.463 47 K HA 0.367 4.688 4.320 0.001 0.000 0.255 47 K C -1.291 175.219 176.600 -0.151 0.000 0.942 47 K CA -0.731 55.505 56.287 -0.084 0.000 0.814 47 K CB 1.923 34.393 32.500 -0.050 0.000 1.122 47 K HN 0.558 nan 8.250 nan 0.000 0.425 48 L N 4.296 125.359 121.223 -0.268 0.000 2.455 48 L HA 0.137 4.477 4.340 0.001 0.000 0.272 48 L C -0.143 176.491 176.870 -0.393 0.000 1.174 48 L CA 0.793 55.330 54.840 -0.506 0.000 0.869 48 L CB -0.651 40.950 42.059 -0.764 0.000 1.130 48 L HN 0.743 nan 8.230 nan 0.000 0.474 49 F N 3.450 123.348 119.950 -0.086 0.000 3.097 49 F HA -0.326 4.201 4.527 -0.000 0.000 0.278 49 F C 0.981 176.748 175.800 -0.054 0.000 0.917 49 F CA 0.652 58.614 58.000 -0.063 0.000 0.962 49 F CB -1.877 37.083 39.000 -0.067 0.000 0.964 49 F HN 0.718 nan 8.300 nan 0.000 0.668 50 D N -1.114 119.310 120.400 0.040 0.000 2.955 50 D HA -0.264 4.377 4.640 0.001 0.000 0.226 50 D C 1.369 177.681 176.300 0.020 0.000 1.178 50 D CA 1.580 55.591 54.000 0.019 0.000 0.808 50 D CB -0.732 40.087 40.800 0.032 0.000 1.099 50 D HN 0.787 nan 8.370 nan 0.000 0.421 51 R N -0.807 119.704 120.500 0.018 0.000 2.622 51 R HA 0.164 4.505 4.340 0.001 0.000 0.180 51 R C -0.078 176.213 176.300 -0.016 0.000 0.813 51 R CA 0.133 56.246 56.100 0.021 0.000 1.049 51 R CB 0.923 31.262 30.300 0.065 0.000 1.438 51 R HN -0.020 nan 8.270 nan 0.000 0.636 52 V N 4.592 124.465 119.914 -0.068 0.000 2.333 52 V HA 0.390 4.511 4.120 0.001 0.000 0.274 52 V C -2.386 173.619 176.094 -0.147 0.000 1.028 52 V CA -2.040 60.180 62.300 -0.134 0.000 0.851 52 V CB 1.179 32.831 31.823 -0.284 0.000 1.000 52 V HN 0.178 nan 8.190 nan 0.000 0.456 53 P HA 0.127 nan 4.420 nan 0.000 0.263 53 P C 0.972 178.303 177.300 0.052 0.000 1.195 53 P CA -0.064 63.032 63.100 -0.007 0.000 0.762 53 P CB 0.600 32.312 31.700 0.020 0.000 0.799 54 I N 3.116 123.716 120.570 0.051 0.000 2.286 54 I HA -0.192 3.978 4.170 0.001 0.000 0.248 54 I C 1.903 178.077 176.117 0.095 0.000 1.115 54 I CA 1.264 62.637 61.300 0.122 0.000 1.392 54 I CB -1.102 36.937 38.000 0.065 0.000 1.065 54 I HN 0.620 nan 8.210 nan 0.000 0.418 55 R N -0.568 119.968 120.500 0.059 0.000 1.242 55 R HA -0.257 4.084 4.340 0.001 0.000 0.031 55 R C 1.061 177.388 176.300 0.046 0.000 0.958 55 R CA 2.039 58.167 56.100 0.047 0.000 1.982 55 R CB -1.057 29.272 30.300 0.047 0.000 0.179 55 R HN 0.312 nan 8.270 nan 0.000 0.729 56 R N 0.614 121.143 120.500 0.049 0.000 2.604 56 R HA 0.461 4.801 4.340 0.001 0.000 0.270 56 R C -1.545 174.789 176.300 0.056 0.000 1.052 56 R CA -0.499 55.639 56.100 0.064 0.000 0.902 56 R CB 2.428 32.774 30.300 0.077 0.000 1.233 56 R HN 0.001 nan 8.270 nan 0.000 0.455 57 V N 5.164 125.120 119.914 0.070 0.000 2.383 57 V HA 0.395 4.516 4.120 0.001 0.000 0.275 57 V C -0.656 175.499 176.094 0.102 0.000 1.036 57 V CA -0.571 61.765 62.300 0.059 0.000 0.889 57 V CB 1.192 33.044 31.823 0.047 0.000 0.985 57 V HN 0.498 nan 8.190 nan 0.000 0.459 58 L N 6.280 127.551 121.223 0.081 0.000 2.325 58 L HA 0.518 4.859 4.340 0.001 0.000 0.281 58 L C -0.225 176.730 176.870 0.142 0.000 1.004 58 L CA 0.058 54.983 54.840 0.142 0.000 0.823 58 L CB 1.647 43.779 42.059 0.122 0.000 1.236 58 L HN 0.449 nan 8.230 nan 0.000 0.415 59 L N 4.449 125.790 121.223 0.197 0.000 2.326 59 L HA 0.533 4.874 4.340 0.001 0.000 0.278 59 L C 0.128 177.150 176.870 0.255 0.000 1.092 59 L CA 0.118 55.068 54.840 0.183 0.000 0.810 59 L CB 1.025 43.183 42.059 0.165 0.000 1.153 59 L HN 0.660 nan 8.230 nan 0.000 0.439 60 M N 3.570 123.260 119.600 0.150 0.000 2.907 60 M HA 0.649 5.129 4.480 0.001 0.000 0.282 60 M C -0.900 175.440 176.300 0.068 0.000 1.259 60 M CA -0.748 54.595 55.300 0.073 0.000 0.753 60 M CB 2.729 35.304 32.600 -0.041 0.000 1.744 60 M HN 0.592 nan 8.290 nan 0.000 0.434 61 M N 0.434 120.044 119.600 0.017 0.000 2.578 61 M HA 0.643 5.123 4.480 0.001 0.000 0.276 61 M C -1.514 174.770 176.300 -0.028 0.000 1.245 61 M CA -0.928 54.390 55.300 0.030 0.000 0.871 61 M CB 2.265 34.911 32.600 0.076 0.000 1.722 61 M HN 0.571 nan 8.290 nan 0.000 0.473 62 M N 2.370 121.960 119.600 -0.017 0.000 2.108 62 M HA 0.506 4.986 4.480 0.001 0.000 0.354 62 M C -0.942 175.338 176.300 -0.033 0.000 1.229 62 M CA 0.203 55.466 55.300 -0.063 0.000 1.081 62 M CB 0.738 33.306 32.600 -0.053 0.000 1.606 62 M HN 0.724 nan 8.290 nan 0.000 0.467 63 R N 3.799 124.246 120.500 -0.087 0.000 2.577 63 R HA 0.325 4.665 4.340 0.001 0.000 0.269 63 R C 0.806 177.036 176.300 -0.117 0.000 1.084 63 R CA -0.223 55.837 56.100 -0.066 0.000 1.163 63 R CB 0.111 30.290 30.300 -0.202 0.000 1.100 63 R HN 0.830 nan 8.270 nan 0.000 0.547 64 F N 0.488 120.435 119.950 -0.005 0.000 2.225 64 F HA -0.205 4.322 4.527 0.001 0.000 0.302 64 F C 1.166 176.959 175.800 -0.012 0.000 1.068 64 F CA 1.240 59.234 58.000 -0.009 0.000 1.327 64 F CB -0.512 38.490 39.000 0.005 0.000 1.043 64 F HN 0.531 nan 8.300 nan 0.000 0.506 65 D N -0.777 118.997 120.400 -1.043 0.000 2.328 65 D HA 0.194 4.835 4.640 0.001 0.000 0.226 65 D C 1.885 177.981 176.300 -0.341 0.000 1.066 65 D CA 0.473 54.066 54.000 -0.677 0.000 0.861 65 D CB -0.257 40.028 40.800 -0.859 0.000 0.912 65 D HN 0.532 nan 8.370 nan 0.000 0.521 66 G N 0.147 108.783 108.800 -0.274 0.000 2.176 66 G HA2 -0.303 3.657 3.960 0.001 0.000 0.253 66 G HA3 -0.303 3.657 3.960 0.001 0.000 0.253 66 G C 0.273 175.041 174.900 -0.219 0.000 0.979 66 G CA -0.001 44.985 45.100 -0.190 0.000 0.641 66 G HN 0.482 nan 8.290 nan 0.000 0.530 67 R N -0.590 119.751 120.500 -0.266 0.000 2.643 67 R HA 0.740 5.080 4.340 0.001 0.000 0.272 67 R C 0.359 176.475 176.300 -0.307 0.000 0.995 67 R CA -0.875 55.054 56.100 -0.285 0.000 1.032 67 R CB 1.106 31.258 30.300 -0.247 0.000 1.126 67 R HN 0.179 nan 8.270 nan 0.000 0.505 68 L N 0.463 121.423 121.223 -0.438 0.000 2.375 68 L HA 0.607 4.947 4.340 0.001 0.000 0.271 68 L C 0.737 177.429 176.870 -0.296 0.000 1.107 68 L CA -0.164 54.411 54.840 -0.441 0.000 0.806 68 L CB 1.372 42.948 42.059 -0.806 0.000 1.146 68 L HN 0.823 nan 8.230 nan 0.000 0.447 69 G N 0.927 109.592 108.800 -0.224 0.000 2.548 69 G HA2 0.508 4.468 3.960 0.001 0.000 0.301 69 G HA3 0.508 4.468 3.960 0.001 0.000 0.301 69 G C -1.723 173.038 174.900 -0.231 0.000 1.349 69 G CA -0.659 44.317 45.100 -0.206 0.000 0.792 69 G HN 0.232 nan 8.290 nan 0.000 0.481 70 F N 1.337 121.353 119.950 0.109 0.000 2.377 70 F HA 0.515 5.042 4.527 0.000 0.000 0.328 70 F C -1.476 174.506 175.800 0.303 0.000 1.094 70 F CA -1.724 56.409 58.000 0.223 0.000 1.093 70 F CB 1.989 41.186 39.000 0.329 0.000 1.214 70 F HN 0.120 nan 8.300 nan 0.000 0.518 71 P HA 0.420 nan 4.420 nan 0.000 0.274 71 P C -0.043 177.430 177.300 0.290 0.000 1.231 71 P CA 0.096 63.388 63.100 0.320 0.000 0.790 71 P CB 1.268 33.093 31.700 0.209 0.000 0.951 72 G N -0.387 108.488 108.800 0.125 0.000 2.278 72 G HA2 0.473 4.433 3.960 0.001 0.000 0.265 72 G HA3 0.473 4.433 3.960 0.001 0.000 0.265 72 G C -0.659 174.072 174.900 -0.281 0.000 1.329 72 G CA 0.316 45.319 45.100 -0.161 0.000 1.017 72 G HN 0.889 nan 8.290 nan 0.000 0.472 73 G N -1.925 106.563 108.800 -0.520 0.000 2.404 73 G HA2 0.547 4.507 3.960 0.001 0.000 0.253 73 G HA3 0.547 4.507 3.960 0.001 0.000 0.253 73 G C -1.218 173.506 174.900 -0.295 0.000 1.253 73 G CA -0.236 44.649 45.100 -0.357 0.000 0.917 73 G HN 1.101 nan 8.290 nan 0.000 0.480 74 F N 1.156 121.106 119.950 -0.000 0.000 2.495 74 F HA 0.553 5.080 4.527 0.001 0.000 0.365 74 F C 1.444 177.243 175.800 -0.001 0.000 1.090 74 F CA 0.632 58.646 58.000 0.024 0.000 1.235 74 F CB 0.648 39.672 39.000 0.039 0.000 1.119 74 F HN 0.583 nan 8.300 nan 0.000 0.562 79 D N -0.711 119.692 120.400 0.005 0.000 2.063 79 D HA 0.594 5.234 4.640 0.001 0.000 0.289 79 D C 2.242 178.538 176.300 -0.007 0.000 1.111 79 D CA 1.694 55.694 54.000 0.000 0.000 1.023 79 D CB 0.161 40.965 40.800 0.005 0.000 1.152 79 D HN 0.349 nan 8.370 nan 0.000 0.465 80 I N -1.312 119.250 120.570 -0.013 0.000 2.641 80 I HA 0.307 4.477 4.170 0.001 0.000 0.232 80 I C 1.008 177.110 176.117 -0.026 0.000 1.060 80 I CA 1.640 62.928 61.300 -0.019 0.000 1.417 80 I CB -0.987 37.000 38.000 -0.021 0.000 1.227 80 I HN 0.445 nan 8.210 nan 0.000 0.434 81 S N -2.567 113.112 115.700 -0.036 0.000 2.597 81 S HA 0.474 4.944 4.470 0.001 0.000 0.274 81 S C 0.192 174.752 174.600 -0.066 0.000 1.132 81 S CA 0.036 58.207 58.200 -0.049 0.000 0.835 81 S CB 0.327 63.502 63.200 -0.042 0.000 1.092 81 S HN 0.636 nan 8.310 nan 0.000 0.457 82 L N 0.776 121.946 121.223 -0.088 0.000 2.043 82 L HA -0.142 4.198 4.340 0.001 0.000 0.212 82 L C 2.526 179.332 176.870 -0.107 0.000 1.075 82 L CA 1.860 56.636 54.840 -0.107 0.000 0.752 82 L CB -0.677 41.297 42.059 -0.141 0.000 0.891 82 L HN 0.760 nan 8.230 nan 0.000 0.432 83 E N -0.255 119.902 120.200 -0.072 0.000 2.077 83 E HA -0.227 4.124 4.350 0.001 0.000 0.193 83 E C 2.048 178.571 176.600 -0.129 0.000 0.989 83 E CA 0.910 57.238 56.400 -0.120 0.000 0.800 83 E CB -0.060 29.620 29.700 -0.034 0.000 0.746 83 E HN 0.270 nan 8.360 nan 0.000 0.452 84 E N -0.253 119.896 120.200 -0.084 0.000 2.072 84 E HA -0.036 4.314 4.350 0.001 0.000 0.190 84 E C 2.025 178.582 176.600 -0.071 0.000 0.982 84 E CA 1.342 57.702 56.400 -0.067 0.000 0.803 84 E CB -0.665 29.009 29.700 -0.045 0.000 0.755 84 E HN 0.244 nan 8.360 nan 0.000 0.453 85 G N 0.790 109.545 108.800 -0.075 0.000 2.421 85 G HA2 -0.239 3.721 3.960 0.001 0.000 0.216 85 G HA3 -0.239 3.721 3.960 0.001 0.000 0.216 85 G C 1.539 176.383 174.900 -0.093 0.000 1.171 85 G CA 0.894 45.956 45.100 -0.064 0.000 0.775 85 G HN 0.353 nan 8.290 nan 0.000 0.543 86 L N 1.590 122.720 121.223 -0.156 0.000 2.042 86 L HA 0.019 4.359 4.340 0.001 0.000 0.210 86 L C 3.207 179.985 176.870 -0.154 0.000 1.076 86 L CA 3.113 57.827 54.840 -0.210 0.000 0.749 86 L CB -0.780 41.036 42.059 -0.405 0.000 0.893 86 L HN 0.305 nan 8.230 nan 0.000 0.432 87 K N -0.238 120.081 120.400 -0.135 0.000 2.032 87 K HA -0.153 4.168 4.320 0.001 0.000 0.209 87 K C 2.393 178.958 176.600 -0.057 0.000 1.048 87 K CA 2.479 58.712 56.287 -0.089 0.000 0.927 87 K CB -1.683 30.772 32.500 -0.075 0.000 0.712 87 K HN 0.571 nan 8.250 nan 0.000 0.441 88 R N 1.534 122.004 120.500 -0.050 0.000 2.083 88 R HA -0.124 4.216 4.340 0.001 0.000 0.237 88 R C 2.288 178.576 176.300 -0.021 0.000 1.137 88 R CA 1.909 57.992 56.100 -0.029 0.000 0.951 88 R CB -1.143 29.144 30.300 -0.023 0.000 0.851 88 R HN 0.716 nan 8.270 nan 0.000 0.434 89 E N 0.835 121.017 120.200 -0.030 0.000 2.072 89 E HA -0.049 4.301 4.350 0.001 0.000 0.191 89 E C 2.261 178.858 176.600 -0.005 0.000 0.985 89 E CA 1.191 57.581 56.400 -0.016 0.000 0.801 89 E CB -0.262 29.414 29.700 -0.040 0.000 0.750 89 E HN 0.594 nan 8.360 nan 0.000 0.452 90 L N 0.721 121.931 121.223 -0.022 0.000 2.083 90 L HA -0.186 4.154 4.340 0.001 0.000 0.209 90 L C 2.623 179.497 176.870 0.007 0.000 1.083 90 L CA 1.255 56.093 54.840 -0.003 0.000 0.752 90 L CB -0.332 41.712 42.059 -0.025 0.000 0.899 90 L HN 0.174 nan 8.230 nan 0.000 0.433 91 E N 0.376 120.575 120.200 -0.003 0.000 2.047 91 E HA -0.231 4.120 4.350 0.001 0.000 0.191 91 E C 1.996 178.604 176.600 0.014 0.000 0.987 91 E CA 1.140 57.542 56.400 0.002 0.000 0.799 91 E CB 0.107 29.804 29.700 -0.005 0.000 0.752 91 E HN 0.469 nan 8.360 nan 0.000 0.449 92 E N 0.025 120.234 120.200 0.016 0.000 2.110 92 E HA -0.194 4.156 4.350 0.001 0.000 0.193 92 E C 1.930 178.556 176.600 0.043 0.000 0.988 92 E CA 1.181 57.596 56.400 0.025 0.000 0.804 92 E CB 0.067 29.780 29.700 0.022 0.000 0.745 92 E HN 0.363 nan 8.360 nan 0.000 0.458 93 E N -0.253 119.977 120.200 0.050 0.000 2.251 93 E HA 0.050 4.401 4.350 0.001 0.000 0.194 93 E C 1.868 178.514 176.600 0.078 0.000 0.964 93 E CA 0.256 56.701 56.400 0.075 0.000 0.868 93 E CB 0.421 30.175 29.700 0.090 0.000 0.828 93 E HN 0.169 nan 8.360 nan 0.000 0.481 94 L N -0.628 120.629 121.223 0.057 0.000 2.556 94 L HA 0.311 4.652 4.340 0.001 0.000 0.226 94 L C 0.993 177.881 176.870 0.030 0.000 1.089 94 L CA 0.223 55.093 54.840 0.049 0.000 0.864 94 L CB 0.535 42.622 42.059 0.047 0.000 1.067 94 L HN 0.156 nan 8.230 nan 0.000 0.477 95 G N 0.486 109.301 108.800 0.025 0.000 2.422 95 G HA2 -0.140 3.820 3.960 0.001 0.000 0.607 95 G HA3 -0.140 3.820 3.960 0.001 0.000 0.607 95 G C -2.486 172.418 174.900 0.007 0.000 1.270 95 G CA -0.243 44.865 45.100 0.014 0.000 0.992 95 G HN -0.138 nan 8.290 nan 0.000 0.499 96 P HA 0.106 nan 4.420 nan 0.000 0.225 96 P C 1.910 179.208 177.300 -0.004 0.000 1.156 96 P CA 2.056 65.155 63.100 -0.001 0.000 0.787 96 P CB -0.104 31.595 31.700 -0.002 0.000 0.802 97 A N 0.859 123.677 122.820 -0.004 0.000 1.940 97 A HA -0.152 4.168 4.320 0.001 0.000 0.219 97 A C 2.238 179.818 177.584 -0.006 0.000 1.176 97 A CA 1.220 53.254 52.037 -0.005 0.000 0.631 97 A CB -1.542 17.456 19.000 -0.005 0.000 0.814 97 A HN 0.082 nan 8.150 nan 0.000 0.446 98 L N -0.749 120.471 121.223 -0.005 0.000 2.187 98 L HA -0.208 4.132 4.340 0.001 0.000 0.213 98 L C 2.939 179.801 176.870 -0.014 0.000 1.100 98 L CA 1.655 56.490 54.840 -0.009 0.000 0.765 98 L CB -1.487 40.568 42.059 -0.006 0.000 0.904 98 L HN 0.504 nan 8.230 nan 0.000 0.437 99 A N -0.054 122.759 122.820 -0.012 0.000 2.084 99 A HA -0.217 4.103 4.320 0.001 0.000 0.221 99 A C 2.199 179.774 177.584 -0.015 0.000 1.161 99 A CA 2.239 54.267 52.037 -0.014 0.000 0.653 99 A CB -0.630 18.363 19.000 -0.011 0.000 0.802 99 A HN 0.575 nan 8.150 nan 0.000 0.457 100 T N -3.373 111.173 114.554 -0.014 0.000 3.057 100 T HA 0.448 4.799 4.350 0.001 0.000 0.254 100 T C 0.825 175.515 174.700 -0.016 0.000 1.094 100 T CA 0.359 62.451 62.100 -0.014 0.000 1.088 100 T CB -1.004 67.856 68.868 -0.012 0.000 0.934 100 T HN 0.741 nan 8.240 nan 0.000 0.497 101 V N 1.948 121.852 119.914 -0.018 0.000 2.540 101 V HA 0.634 4.754 4.120 0.001 0.000 0.297 101 V C 1.596 177.677 176.094 -0.023 0.000 1.024 101 V CA 0.512 62.800 62.300 -0.021 0.000 1.105 101 V CB -0.672 31.137 31.823 -0.023 0.000 0.938 101 V HN 0.508 nan 8.190 nan 0.000 0.482 102 E N 4.696 124.884 120.200 -0.018 0.000 2.031 102 E HA 0.260 4.610 4.350 0.001 0.000 0.193 102 E C 1.846 178.436 176.600 -0.016 0.000 0.994 102 E CA 2.189 58.581 56.400 -0.013 0.000 0.800 102 E CB -1.329 28.368 29.700 -0.004 0.000 0.752 102 E HN 2.779 nan 8.360 nan 0.000 0.447 103 V N 0.256 120.162 119.914 -0.014 0.000 5.889 103 V HA 0.122 4.242 4.120 0.001 0.000 0.209 103 V C 0.759 176.859 176.094 0.010 0.000 0.681 103 V CA 2.501 64.789 62.300 -0.021 0.000 0.547 103 V CB -2.759 29.004 31.823 -0.100 0.000 0.309 103 V HN 1.258 nan 8.190 nan 0.000 0.471 104 T N 0.262 114.860 114.554 0.072 0.000 2.892 104 T HA 0.633 4.983 4.350 0.001 0.000 0.280 104 T C 0.911 175.721 174.700 0.183 0.000 1.004 104 T CA 0.359 62.513 62.100 0.089 0.000 0.950 104 T CB 0.481 69.382 68.868 0.055 0.000 1.309 104 T HN 0.666 nan 8.240 nan 0.000 0.592 105 E N 0.103 120.382 120.200 0.132 0.000 2.153 105 E HA -0.119 4.231 4.350 0.001 0.000 0.194 105 E C 1.138 177.817 176.600 0.133 0.000 0.988 105 E CA 0.953 57.432 56.400 0.132 0.000 0.811 105 E CB 0.106 29.837 29.700 0.051 0.000 0.746 105 E HN 0.578 nan 8.360 nan 0.000 0.466 106 D N 0.740 121.200 120.400 0.100 0.000 2.309 106 D HA -0.119 4.521 4.640 0.001 0.000 0.212 106 D C 0.683 177.031 176.300 0.080 0.000 0.968 106 D CA 0.872 54.918 54.000 0.077 0.000 0.882 106 D CB -0.081 40.750 40.800 0.053 0.000 0.918 106 D HN 0.186 nan 8.370 nan 0.000 0.503 107 D N -1.000 119.476 120.400 0.128 0.000 2.369 107 D HA -0.035 4.605 4.640 0.001 0.000 0.211 107 D C 0.457 176.773 176.300 0.026 0.000 1.077 107 D CA -0.314 53.759 54.000 0.122 0.000 0.842 107 D CB -0.199 40.714 40.800 0.188 0.000 0.947 107 D HN 0.303 nan 8.370 nan 0.000 0.509 108 Y N 1.144 121.296 120.300 -0.246 0.000 2.397 108 Y HA 0.161 4.711 4.550 0.001 0.000 0.335 108 Y C 1.202 176.870 175.900 -0.387 0.000 1.213 108 Y CA 0.301 57.956 58.100 -0.742 0.000 1.391 108 Y CB 0.860 38.990 38.460 -0.550 0.000 1.293 108 Y HN -0.360 nan 8.280 nan 0.000 0.557 109 R N 1.301 120.981 120.500 -1.367 0.000 3.059 109 R HA 0.277 4.617 4.340 0.001 0.000 0.161 109 R C -0.877 174.892 176.300 -0.886 0.000 0.758 109 R CA 0.857 56.472 56.100 -0.808 0.000 1.064 109 R CB 0.276 30.372 30.300 -0.340 0.000 1.538 109 R HN 0.762 nan 8.270 nan 0.000 0.574 110 S N -1.968 113.186 115.700 -0.911 0.000 2.643 110 S HA 0.778 5.249 4.470 0.001 0.000 0.270 110 S C -1.175 173.313 174.600 -0.186 0.000 1.166 110 S CA -0.799 57.112 58.200 -0.481 0.000 0.815 110 S CB 2.149 65.076 63.200 -0.455 0.000 1.139 110 S HN -0.081 nan 8.310 nan 0.000 0.472 111 S N 0.367 116.016 115.700 -0.085 0.000 2.572 111 S HA 0.807 5.277 4.470 0.001 0.000 0.274 111 S C -0.597 173.933 174.600 -0.116 0.000 1.150 111 S CA -0.458 57.685 58.200 -0.095 0.000 0.944 111 S CB 1.425 64.600 63.200 -0.041 0.000 1.071 111 S HN 1.202 nan 8.310 nan 0.000 0.479 112 Q N 0.761 120.479 119.800 -0.137 0.000 2.351 112 Q HA 0.877 5.217 4.340 0.001 0.000 0.273 112 Q C -1.102 174.849 176.000 -0.081 0.000 1.077 112 Q CA -0.951 54.794 55.803 -0.098 0.000 0.843 112 Q CB 1.564 30.245 28.738 -0.095 0.000 1.367 112 Q HN 0.667 nan 8.270 nan 0.000 0.449 113 V N 1.001 120.886 119.914 -0.048 0.000 2.443 113 V HA 0.896 5.016 4.120 0.001 0.000 0.293 113 V C 0.257 176.344 176.094 -0.012 0.000 1.021 113 V CA -0.160 62.125 62.300 -0.024 0.000 0.848 113 V CB 0.847 32.663 31.823 -0.012 0.000 0.998 113 V HN 1.252 nan 8.190 nan 0.000 0.424 114 R N 2.611 123.112 120.500 0.001 0.000 2.758 114 R HA 0.912 5.252 4.340 0.001 0.000 0.265 114 R C 0.060 176.372 176.300 0.021 0.000 1.016 114 R CA -0.559 55.547 56.100 0.009 0.000 1.040 114 R CB 0.967 31.274 30.300 0.012 0.000 1.152 114 R HN 0.829 nan 8.270 nan 0.000 0.503 115 E N -1.222 118.990 120.200 0.020 0.000 2.713 115 E HA 0.157 4.507 4.350 0.001 0.000 0.199 115 E C 0.919 177.533 176.600 0.023 0.000 0.940 115 E CA 0.768 57.183 56.400 0.024 0.000 1.310 115 E CB 0.751 30.462 29.700 0.019 0.000 1.129 115 E HN 0.917 nan 8.360 nan 0.000 0.557 116 H N -0.232 118.850 119.070 0.020 0.000 2.533 116 H HA 0.505 5.061 4.556 0.001 0.000 0.271 116 H C -1.039 174.305 175.328 0.026 0.000 1.000 116 H CA 0.656 56.715 56.048 0.018 0.000 1.149 116 H CB -0.078 29.691 29.762 0.012 0.000 1.375 116 H HN 0.185 nan 8.280 nan 0.000 0.582 117 P HA 0.711 nan 4.420 nan 0.000 0.394 117 P C -0.454 176.883 177.300 0.062 0.000 1.213 117 P CA 1.281 64.409 63.100 0.048 0.000 1.342 117 P CB -0.575 31.157 31.700 0.055 0.000 2.449 118 Q N -1.721 118.109 119.800 0.050 0.000 3.238 118 Q HA 0.386 4.727 4.340 0.001 0.000 0.025 118 Q C 0.331 176.369 176.000 0.064 0.000 1.711 118 Q CA 1.175 57.011 55.803 0.054 0.000 0.239 118 Q CB -2.461 26.313 28.738 0.060 0.000 0.585 118 Q HN 2.144 nan 8.270 nan 0.000 0.322 119 K N -0.036 120.398 120.400 0.056 0.000 2.405 119 K HA 0.495 4.816 4.320 0.001 0.000 0.273 119 K C 0.526 177.177 176.600 0.085 0.000 1.116 119 K CA 0.621 56.942 56.287 0.058 0.000 1.155 119 K CB -0.170 32.360 32.500 0.049 0.000 0.858 119 K HN 2.223 nan 8.250 nan 0.000 0.477 120 C N 2.526 121.874 119.300 0.081 0.000 2.535 120 C HA 0.729 5.189 4.460 0.001 0.000 0.319 120 C C -0.939 174.088 174.990 0.061 0.000 1.171 120 C CA -0.498 58.584 59.018 0.106 0.000 1.394 120 C CB 0.778 28.592 27.740 0.123 0.000 1.990 120 C HN 0.719 nan 8.230 nan 0.000 0.466 121 V N 6.031 125.985 119.914 0.066 0.000 2.378 121 V HA 0.483 4.604 4.120 0.001 0.000 0.288 121 V C 0.495 176.548 176.094 -0.068 0.000 1.016 121 V CA -0.158 62.124 62.300 -0.029 0.000 0.840 121 V CB 1.707 33.512 31.823 -0.031 0.000 0.994 121 V HN 0.969 nan 8.190 nan 0.000 0.431 122 T N 1.693 116.184 114.554 -0.105 0.000 2.767 122 T HA 0.500 4.851 4.350 0.001 0.000 0.288 122 T C -0.360 174.274 174.700 -0.110 0.000 0.963 122 T CA -0.586 61.508 62.100 -0.009 0.000 1.019 122 T CB 0.514 69.412 68.868 0.050 0.000 0.923 122 T HN 0.638 nan 8.240 nan 0.000 0.468 123 H N 2.660 121.870 119.070 0.233 0.000 2.541 123 H HA 0.322 4.878 4.556 0.001 0.000 0.316 123 H C -1.148 174.407 175.328 0.379 0.000 1.043 123 H CA -0.636 55.594 56.048 0.303 0.000 1.232 123 H CB 1.186 31.186 29.762 0.395 0.000 1.406 123 H HN 0.662 nan 8.280 nan 0.000 0.469 124 F N 3.545 123.542 119.950 0.079 0.000 2.404 124 F HA 0.315 4.843 4.527 0.001 0.000 0.339 124 F C -1.120 174.606 175.800 -0.124 0.000 1.105 124 F CA -0.625 57.369 58.000 -0.010 0.000 1.087 124 F CB 0.771 39.639 39.000 -0.220 0.000 1.143 124 F HN 0.393 nan 8.300 nan 0.000 0.491 125 Y N 5.512 125.358 120.300 -0.757 0.000 2.485 125 Y HA 0.638 5.189 4.550 0.001 0.000 0.345 125 Y C -0.600 174.793 175.900 -0.846 0.000 0.998 125 Y CA -1.061 56.698 58.100 -0.567 0.000 1.059 125 Y CB 1.956 40.272 38.460 -0.239 0.000 1.234 125 Y HN 0.327 nan 8.280 nan 0.000 0.461 126 I N 3.019 123.384 120.570 -0.343 0.000 2.499 126 I HA 0.416 4.587 4.170 0.001 0.000 0.288 126 I C -0.929 175.190 176.117 0.004 0.000 1.048 126 I CA -0.806 60.364 61.300 -0.217 0.000 1.062 126 I CB 2.017 39.919 38.000 -0.162 0.000 1.238 126 I HN 0.398 nan 8.210 nan 0.000 0.426 127 K N 5.969 126.413 120.400 0.074 0.000 2.507 127 K HA 0.356 4.676 4.320 0.001 0.000 0.251 127 K C -1.045 175.502 176.600 -0.088 0.000 0.943 127 K CA -0.577 55.733 56.287 0.039 0.000 0.794 127 K CB 2.131 34.637 32.500 0.010 0.000 1.188 127 K HN 0.623 nan 8.250 nan 0.000 0.428 128 E N 5.328 125.402 120.200 -0.210 0.000 2.229 128 E HA 0.246 4.596 4.350 0.001 0.000 0.283 128 E C -0.853 175.578 176.600 -0.282 0.000 1.030 128 E CA -0.381 55.678 56.400 -0.569 0.000 0.836 128 E CB 0.698 30.177 29.700 -0.368 0.000 1.068 128 E HN 0.460 nan 8.360 nan 0.000 0.401 129 L N 2.415 123.472 121.223 -0.277 0.000 2.260 129 L HA 0.579 4.919 4.340 0.001 0.000 0.265 129 L C 0.335 177.137 176.870 -0.112 0.000 1.015 129 L CA -1.033 53.724 54.840 -0.139 0.000 0.826 129 L CB 1.050 43.054 42.059 -0.092 0.000 1.373 129 L HN 0.433 nan 8.230 nan 0.000 0.450 130 K N 0.006 120.366 120.400 -0.065 0.000 2.118 130 K HA 0.301 4.622 4.320 0.001 0.000 0.264 130 K C 0.450 177.030 176.600 -0.034 0.000 1.000 130 K CA -0.376 55.884 56.287 -0.044 0.000 0.929 130 K CB 0.593 33.075 32.500 -0.030 0.000 1.021 130 K HN 0.581 nan 8.250 nan 0.000 0.463 131 L N 1.455 122.664 121.223 -0.022 0.000 2.043 131 L HA -0.186 4.154 4.340 0.001 0.000 0.212 131 L C 2.396 179.261 176.870 -0.009 0.000 1.075 131 L CA 2.998 57.831 54.840 -0.011 0.000 0.752 131 L CB -0.592 41.465 42.059 -0.004 0.000 0.891 131 L HN 0.936 nan 8.230 nan 0.000 0.432 132 E N -1.070 119.124 120.200 -0.010 0.000 2.118 132 E HA -0.254 4.096 4.350 0.001 0.000 0.195 132 E C 1.883 178.477 176.600 -0.009 0.000 0.992 132 E CA 1.646 58.041 56.400 -0.009 0.000 0.804 132 E CB -0.628 29.066 29.700 -0.009 0.000 0.741 132 E HN 0.639 nan 8.360 nan 0.000 0.458 133 E N 0.583 120.775 120.200 -0.014 0.000 2.051 133 E HA -0.159 4.191 4.350 0.001 0.000 0.192 133 E C 2.145 178.740 176.600 -0.009 0.000 0.991 133 E CA 1.116 57.508 56.400 -0.014 0.000 0.799 133 E CB -0.092 29.595 29.700 -0.022 0.000 0.748 133 E HN 0.309 nan 8.360 nan 0.000 0.449 134 I N 1.398 121.964 120.570 -0.008 0.000 2.226 134 I HA -0.240 3.930 4.170 0.001 0.000 0.245 134 I C 2.134 178.255 176.117 0.007 0.000 1.100 134 I CA 1.474 62.777 61.300 0.004 0.000 1.374 134 I CB -0.900 37.106 38.000 0.009 0.000 1.057 134 I HN 0.172 nan 8.210 nan 0.000 0.413 135 E N 0.726 120.927 120.200 0.002 0.000 2.031 135 E HA -0.238 4.112 4.350 0.001 0.000 0.193 135 E C 2.573 179.172 176.600 -0.002 0.000 0.994 135 E CA 1.938 58.339 56.400 0.001 0.000 0.800 135 E CB -0.216 29.483 29.700 -0.001 0.000 0.752 135 E HN 0.502 nan 8.360 nan 0.000 0.447 136 R N 1.038 121.536 120.500 -0.004 0.000 2.105 136 R HA -0.156 4.185 4.340 0.001 0.000 0.239 136 R C 2.031 178.328 176.300 -0.005 0.000 1.135 136 R CA 1.781 57.877 56.100 -0.006 0.000 0.967 136 R CB -1.574 28.721 30.300 -0.007 0.000 0.861 136 R HN 0.185 nan 8.270 nan 0.000 0.442 137 I N 0.439 121.009 120.570 -0.000 0.000 2.142 137 I HA -0.289 3.881 4.170 0.001 0.000 0.240 137 I C 2.632 178.751 176.117 0.004 0.000 1.078 137 I CA 1.970 63.273 61.300 0.005 0.000 1.343 137 I CB -0.388 37.621 38.000 0.015 0.000 1.046 137 I HN 0.482 nan 8.210 nan 0.000 0.405 138 E N 0.890 121.094 120.200 0.007 0.000 2.065 138 E HA -0.309 4.041 4.350 0.001 0.000 0.201 138 E C 2.283 178.873 176.600 -0.017 0.000 1.016 138 E CA 1.650 58.052 56.400 0.003 0.000 0.818 138 E CB -0.328 29.377 29.700 0.009 0.000 0.749 138 E HN 0.558 nan 8.360 nan 0.000 0.453 139 A N 1.006 123.816 122.820 -0.017 0.000 1.972 139 A HA -0.225 4.095 4.320 0.001 0.000 0.219 139 A C 1.786 179.346 177.584 -0.040 0.000 1.169 139 A CA 1.527 53.549 52.037 -0.026 0.000 0.635 139 A CB -0.259 18.731 19.000 -0.018 0.000 0.810 139 A HN 0.203 nan 8.150 nan 0.000 0.446 140 E N -0.834 119.346 120.200 -0.034 0.000 2.452 140 E HA 0.237 4.587 4.350 0.001 0.000 0.197 140 E C 2.000 178.569 176.600 -0.052 0.000 1.022 140 E CA 0.361 56.738 56.400 -0.038 0.000 0.890 140 E CB -0.027 29.660 29.700 -0.021 0.000 0.918 140 E HN 0.571 nan 8.360 nan 0.000 0.496 141 A N 1.661 124.451 122.820 -0.051 0.000 2.032 141 A HA -0.185 4.136 4.320 0.001 0.000 0.221 141 A C 2.461 179.955 177.584 -0.149 0.000 1.165 141 A CA 1.652 53.660 52.037 -0.050 0.000 0.645 141 A CB -0.849 18.141 19.000 -0.016 0.000 0.807 141 A HN 0.254 nan 8.150 nan 0.000 0.453 142 V N -2.297 117.456 119.914 -0.269 0.000 3.141 142 V HA -0.055 4.066 4.120 0.001 0.000 0.265 142 V C 1.031 176.965 176.094 -0.266 0.000 1.126 142 V CA 1.894 63.853 62.300 -0.569 0.000 1.141 142 V CB -0.786 30.755 31.823 -0.470 0.000 0.743 142 V HN 0.514 nan 8.190 nan 0.000 0.492 143 N N 1.472 120.106 118.700 -0.111 0.000 2.280 143 N HA 0.366 5.106 4.740 0.001 0.000 0.192 143 N C 0.800 176.317 175.510 0.011 0.000 1.109 143 N CA 0.732 53.764 53.050 -0.029 0.000 0.855 143 N CB 0.489 38.963 38.487 -0.022 0.000 0.974 143 N HN 0.666 nan 8.380 nan 0.000 0.482 144 A N 1.196 124.031 122.820 0.025 0.000 2.448 144 A HA 0.036 4.356 4.320 0.001 0.000 0.239 144 A C 1.561 179.188 177.584 0.071 0.000 1.080 144 A CA -0.215 51.853 52.037 0.051 0.000 0.779 144 A CB 0.637 19.677 19.000 0.067 0.000 1.026 144 A HN 0.138 nan 8.150 nan 0.000 0.499 145 K N -0.234 120.196 120.400 0.051 0.000 2.103 145 K HA -0.192 4.129 4.320 0.001 0.000 0.207 145 K C 0.214 176.847 176.600 0.055 0.000 1.048 145 K CA 2.117 58.430 56.287 0.044 0.000 0.930 145 K CB -0.088 32.428 32.500 0.027 0.000 0.716 145 K HN 0.751 nan 8.250 nan 0.000 0.444 146 D N -0.521 119.921 120.400 0.070 0.000 2.340 146 D HA -0.041 4.599 4.640 0.001 0.000 0.220 146 D C -0.004 176.353 176.300 0.094 0.000 1.039 146 D CA 0.258 54.298 54.000 0.068 0.000 0.866 146 D CB -0.289 40.553 40.800 0.070 0.000 0.913 146 D HN 0.284 nan 8.370 nan 0.000 0.523 147 H N 0.164 119.254 119.070 0.033 0.000 3.004 147 H HA 0.308 4.864 4.556 0.001 0.000 0.316 147 H C 1.560 176.908 175.328 0.034 0.000 1.014 147 H CA 1.165 57.234 56.048 0.036 0.000 1.454 147 H CB 0.251 30.030 29.762 0.029 0.000 1.472 147 H HN 0.189 nan 8.280 nan 0.000 0.571 148 G N 3.209 111.684 108.800 -0.541 0.000 2.184 148 G HA2 -0.268 3.693 3.960 0.001 0.000 0.264 148 G HA3 -0.268 3.693 3.960 0.001 0.000 0.264 148 G C 0.281 175.100 174.900 -0.134 0.000 0.975 148 G CA 0.741 45.605 45.100 -0.392 0.000 0.642 148 G HN 0.575 nan 8.290 nan 0.000 0.536 149 L N -1.859 119.325 121.223 -0.066 0.000 3.517 149 L HA 0.453 4.793 4.340 0.001 0.000 0.192 149 L C 2.272 179.163 176.870 0.035 0.000 1.303 149 L CA 0.265 55.093 54.840 -0.020 0.000 1.685 149 L CB -0.580 41.460 42.059 -0.032 0.000 1.877 149 L HN -0.024 nan 8.230 nan 0.000 0.882 150 E N 0.156 120.367 120.200 0.018 0.000 2.150 150 E HA -0.048 4.302 4.350 0.001 0.000 0.193 150 E C -0.125 176.619 176.600 0.240 0.000 0.985 150 E CA 0.604 57.062 56.400 0.097 0.000 0.814 150 E CB 0.075 29.793 29.700 0.030 0.000 0.752 150 E HN 0.048 nan 8.360 nan 0.000 0.466 151 V N 1.691 121.687 119.914 0.137 0.000 2.350 151 V HA 0.124 4.245 4.120 0.001 0.000 0.285 151 V C 0.362 176.494 176.094 0.065 0.000 1.014 151 V CA -0.291 62.087 62.300 0.129 0.000 0.831 151 V CB 1.552 33.462 31.823 0.144 0.000 1.000 151 V HN 0.177 nan 8.190 nan 0.000 0.433 152 M N 2.794 122.428 119.600 0.056 0.000 2.441 152 M HA 0.386 4.866 4.480 0.001 0.000 0.244 152 M C 0.827 177.151 176.300 0.040 0.000 1.122 152 M CA 0.433 55.734 55.300 0.003 0.000 1.041 152 M CB 0.366 32.967 32.600 0.002 0.000 1.438 152 M HN 0.840 nan 8.290 nan 0.000 0.484 153 G N 0.568 109.423 108.800 0.092 0.000 2.343 153 G HA2 0.257 4.217 3.960 0.001 0.000 0.298 153 G HA3 0.257 4.217 3.960 0.001 0.000 0.298 153 G C -1.469 173.488 174.900 0.094 0.000 1.644 153 G CA -1.030 44.144 45.100 0.124 0.000 0.958 153 G HN 0.098 nan 8.290 nan 0.000 0.702 154 L N 1.306 122.585 121.223 0.094 0.000 2.375 154 L HA 0.771 5.112 4.340 0.001 0.000 0.271 154 L C 0.749 177.657 176.870 0.064 0.000 1.107 154 L CA -0.850 54.036 54.840 0.078 0.000 0.806 154 L CB 1.320 43.423 42.059 0.073 0.000 1.146 154 L HN 0.704 nan 8.230 nan 0.000 0.447 155 I N -0.933 119.675 120.570 0.064 0.000 2.865 155 I HA 0.576 4.747 4.170 0.001 0.000 0.302 155 I C -0.877 175.261 176.117 0.035 0.000 1.140 155 I CA -1.086 60.247 61.300 0.055 0.000 1.021 155 I CB 2.277 40.328 38.000 0.086 0.000 1.233 155 I HN 0.524 nan 8.210 nan 0.000 0.427 156 R N 2.839 123.336 120.500 -0.005 0.000 2.428 156 R HA 0.615 4.955 4.340 0.001 0.000 0.294 156 R C -1.014 175.164 176.300 -0.205 0.000 1.000 156 R CA -0.974 55.095 56.100 -0.051 0.000 0.960 156 R CB 2.194 32.475 30.300 -0.031 0.000 1.076 156 R HN 0.474 nan 8.270 nan 0.000 0.475 157 V N 5.222 124.968 119.914 -0.280 0.000 2.427 157 V HA 0.133 4.254 4.120 0.001 0.000 0.268 157 V C -1.815 173.947 176.094 -0.555 0.000 1.046 157 V CA -1.550 60.367 62.300 -0.639 0.000 0.970 157 V CB 0.689 32.262 31.823 -0.417 0.000 1.001 157 V HN 0.663 nan 8.190 nan 0.000 0.476 158 P HA 0.214 nan 4.420 nan 0.000 0.276 158 P C 0.409 177.279 177.300 -0.717 0.000 1.253 158 P CA -0.018 62.620 63.100 -0.771 0.000 0.766 158 P CB 0.892 32.113 31.700 -0.799 0.000 0.845 159 L N 2.367 123.227 121.223 -0.606 0.000 2.477 159 L HA 0.077 4.417 4.340 0.001 0.000 0.220 159 L C 0.905 177.643 176.870 -0.219 0.000 1.106 159 L CA -0.012 54.646 54.840 -0.303 0.000 0.851 159 L CB -0.570 41.414 42.059 -0.125 0.000 0.994 159 L HN 0.365 nan 8.230 nan 0.000 0.462 160 Y N -1.424 118.863 120.300 -0.021 0.000 2.326 160 Y HA 0.565 5.115 4.550 0.001 0.000 0.324 160 Y C 0.109 176.020 175.900 0.017 0.000 1.291 160 Y CA -1.367 56.733 58.100 -0.001 0.000 1.348 160 Y CB -0.074 38.385 38.460 -0.002 0.000 1.294 160 Y HN -0.289 nan 8.280 nan 0.000 0.525 161 T N 3.168 117.876 114.554 0.256 0.000 2.812 161 T HA 0.484 4.835 4.350 0.001 0.000 0.282 161 T C -0.084 174.738 174.700 0.203 0.000 0.990 161 T CA -0.721 61.497 62.100 0.198 0.000 0.960 161 T CB 0.713 69.645 68.868 0.105 0.000 0.948 161 T HN 0.567 nan 8.240 nan 0.000 0.438 162 L N 2.280 123.626 121.223 0.205 0.000 2.479 162 L HA 0.413 4.753 4.340 0.001 0.000 0.248 162 L C 2.173 179.101 176.870 0.096 0.000 1.205 162 L CA -0.699 54.233 54.840 0.154 0.000 0.817 162 L CB 0.409 42.571 42.059 0.173 0.000 1.162 162 L HN 0.643 nan 8.230 nan 0.000 0.486 163 R N 0.536 121.077 120.500 0.069 0.000 2.117 163 R HA -0.201 4.139 4.340 0.001 0.000 0.243 163 R C 1.553 177.877 176.300 0.040 0.000 1.143 163 R CA 1.833 57.958 56.100 0.043 0.000 0.968 163 R CB -0.384 29.929 30.300 0.021 0.000 0.863 163 R HN 0.789 nan 8.270 nan 0.000 0.444 164 D N -0.152 120.275 120.400 0.045 0.000 2.378 164 D HA -0.155 4.486 4.640 0.001 0.000 0.222 164 D C 0.199 176.525 176.300 0.043 0.000 0.980 164 D CA 0.433 54.457 54.000 0.039 0.000 0.907 164 D CB -0.127 40.697 40.800 0.040 0.000 0.899 164 D HN 0.138 nan 8.370 nan 0.000 0.527 165 R N -1.942 118.590 120.500 0.053 0.000 3.936 165 R HA -0.142 4.198 4.340 0.001 0.000 0.366 165 R C 0.166 176.498 176.300 0.053 0.000 1.158 165 R CA 0.662 56.792 56.100 0.050 0.000 0.969 165 R CB -1.911 28.411 30.300 0.036 0.000 1.504 165 R HN 0.309 nan 8.270 nan 0.000 0.538 166 V N -1.963 117.989 119.914 0.064 0.000 3.141 166 V HA 0.172 4.293 4.120 0.001 0.000 0.225 166 V C 1.367 177.513 176.094 0.087 0.000 1.352 166 V CA 0.844 63.182 62.300 0.064 0.000 1.316 166 V CB 0.511 32.366 31.823 0.052 0.000 1.126 166 V HN 0.358 nan 8.190 nan 0.000 0.493 167 G N 0.061 108.924 108.800 0.105 0.000 2.432 167 G HA2 0.455 4.415 3.960 0.001 0.000 0.239 167 G HA3 0.455 4.415 3.960 0.001 0.000 0.239 167 G C 0.661 175.668 174.900 0.178 0.000 1.291 167 G CA 1.107 46.291 45.100 0.140 0.000 0.863 167 G HN 1.121 nan 8.290 nan 0.000 0.560 168 G N 1.193 110.095 108.800 0.170 0.000 2.601 168 G HA2 -0.075 3.886 3.960 0.001 0.000 0.224 168 G HA3 -0.075 3.886 3.960 0.001 0.000 0.224 168 G C 0.959 175.864 174.900 0.007 0.000 1.171 168 G CA 0.384 45.522 45.100 0.062 0.000 1.009 168 G HN 1.481 nan 8.290 nan 0.000 0.589 169 L N 2.801 123.972 121.223 -0.086 0.000 2.012 169 L HA 0.113 4.454 4.340 0.001 0.000 0.210 169 L C 0.448 177.387 176.870 0.116 0.000 1.073 169 L CA 3.687 58.529 54.840 0.003 0.000 0.748 169 L CB -1.332 40.691 42.059 -0.059 0.000 0.891 169 L HN 0.442 nan 8.230 nan 0.000 0.431 170 P HA -0.147 nan 4.420 nan 0.000 0.215 170 P C 1.563 178.918 177.300 0.092 0.000 1.157 170 P CA 2.115 65.258 63.100 0.073 0.000 0.868 170 P CB -0.229 31.504 31.700 0.055 0.000 0.788 171 A N -1.203 121.681 122.820 0.107 0.000 1.933 171 A HA -0.195 4.126 4.320 0.001 0.000 0.218 171 A C 2.142 179.804 177.584 0.129 0.000 1.175 171 A CA 1.303 53.401 52.037 0.102 0.000 0.628 171 A CB -1.917 17.145 19.000 0.104 0.000 0.814 171 A HN 0.165 nan 8.150 nan 0.000 0.444 172 F N 0.444 120.416 119.950 0.037 0.000 2.161 172 F HA -0.006 4.522 4.527 0.001 0.000 0.300 172 F C 0.963 176.866 175.800 0.170 0.000 1.089 172 F CA 0.716 58.756 58.000 0.066 0.000 1.282 172 F CB -0.110 38.910 39.000 0.033 0.000 1.010 172 F HN 0.084 nan 8.300 nan 0.000 0.485 176 N N 0.793 119.245 118.700 -0.412 0.000 2.406 176 N HA 0.360 5.100 4.740 0.001 0.000 0.251 176 N C -1.450 173.788 175.510 -0.453 0.000 1.069 176 N CA 0.098 52.980 53.050 -0.280 0.000 0.947 176 N CB -0.285 38.077 38.487 -0.209 0.000 1.111 176 N HN 0.273 nan 8.380 nan 0.000 0.497 177 F N 3.155 122.994 119.950 -0.184 0.000 2.420 177 F HA 0.408 4.935 4.527 0.001 0.000 0.342 177 F C 0.873 176.580 175.800 -0.156 0.000 1.113 177 F CA -1.066 56.821 58.000 -0.188 0.000 1.059 177 F CB 0.741 39.627 39.000 -0.189 0.000 1.128 177 F HN 0.293 nan 8.300 nan 0.000 0.475 178 I N 2.380 122.935 120.570 -0.025 0.000 2.754 178 I HA 0.269 4.439 4.170 0.001 0.000 0.285 178 I C 1.003 177.106 176.117 -0.024 0.000 1.166 178 I CA 0.078 61.347 61.300 -0.052 0.000 1.417 178 I CB 0.468 38.412 38.000 -0.094 0.000 1.382 178 I HN 0.682 nan 8.210 nan 0.000 0.588 179 G N 5.347 114.131 108.800 -0.027 0.000 2.113 179 G HA2 -0.084 3.876 3.960 0.001 0.000 0.263 179 G HA3 -0.084 3.876 3.960 0.001 0.000 0.263 179 G C 0.626 175.501 174.900 -0.043 0.000 0.954 179 G CA 0.895 45.981 45.100 -0.024 0.000 0.996 179 G HN 1.246 nan 8.290 nan 0.000 0.381 180 N N -0.260 118.409 118.700 -0.051 0.000 2.980 180 N HA -0.328 4.413 4.740 0.001 0.000 0.219 180 N C 1.806 177.252 175.510 -0.107 0.000 0.883 180 N CA 2.522 55.521 53.050 -0.085 0.000 1.018 180 N CB -1.467 36.970 38.487 -0.083 0.000 1.041 180 N HN 0.881 nan 8.380 nan 0.000 0.592 181 S N -0.323 115.341 115.700 -0.061 0.000 2.399 181 S HA -0.214 4.257 4.470 0.001 0.000 0.231 181 S C 1.685 176.249 174.600 -0.059 0.000 1.022 181 S CA 1.436 59.634 58.200 -0.003 0.000 0.983 181 S CB -0.318 62.894 63.200 0.020 0.000 0.803 181 S HN 0.590 nan 8.310 nan 0.000 0.480 182 K N 1.128 121.391 120.400 -0.228 0.000 2.026 182 K HA -0.068 4.252 4.320 0.001 0.000 0.208 182 K C 2.459 178.897 176.600 -0.271 0.000 1.048 182 K CA 1.401 57.389 56.287 -0.499 0.000 0.929 182 K CB -0.607 31.504 32.500 -0.648 0.000 0.713 182 K HN 0.367 nan 8.250 nan 0.000 0.439 183 S N 0.565 116.143 115.700 -0.203 0.000 2.365 183 S HA -0.233 4.238 4.470 0.001 0.000 0.225 183 S C 1.952 176.447 174.600 -0.175 0.000 1.039 183 S CA 1.714 59.819 58.200 -0.158 0.000 1.033 183 S CB -0.220 62.892 63.200 -0.145 0.000 0.887 183 S HN 0.410 nan 8.310 nan 0.000 0.447 184 Q N -0.164 119.464 119.800 -0.286 0.000 2.084 184 Q HA -0.129 4.211 4.340 0.001 0.000 0.202 184 Q C 2.243 178.050 176.000 -0.321 0.000 0.978 184 Q CA 1.544 56.977 55.803 -0.616 0.000 0.844 184 Q CB -0.344 27.737 28.738 -1.094 0.000 0.898 184 Q HN 0.487 nan 8.270 nan 0.000 0.426 185 L N 0.755 121.988 121.223 0.018 0.000 2.017 185 L HA -0.174 4.166 4.340 0.001 0.000 0.208 185 L C 1.951 178.878 176.870 0.095 0.000 1.073 185 L CA 1.659 56.628 54.840 0.215 0.000 0.745 185 L CB -0.498 41.680 42.059 0.199 0.000 0.894 185 L HN 0.189 nan 8.230 nan 0.000 0.432 186 L N -1.711 119.516 121.223 0.006 0.000 2.083 186 L HA -0.253 4.088 4.340 0.001 0.000 0.209 186 L C 2.535 179.424 176.870 0.032 0.000 1.083 186 L CA 1.628 56.466 54.840 -0.003 0.000 0.752 186 L CB -0.985 41.048 42.059 -0.043 0.000 0.899 186 L HN 0.393 nan 8.230 nan 0.000 0.433 187 Y N 1.089 121.339 120.300 -0.083 0.000 2.097 187 Y HA -0.307 4.244 4.550 0.001 0.000 0.282 187 Y C 2.551 178.441 175.900 -0.017 0.000 1.152 187 Y CA 1.440 59.503 58.100 -0.062 0.000 1.136 187 Y CB -0.373 38.030 38.460 -0.095 0.000 0.975 187 Y HN 0.079 nan 8.280 nan 0.000 0.498 188 A N 0.814 123.761 122.820 0.213 0.000 1.917 188 A HA -0.201 4.119 4.320 0.001 0.000 0.219 188 A C 2.304 179.856 177.584 -0.053 0.000 1.182 188 A CA 2.051 54.154 52.037 0.111 0.000 0.633 188 A CB -1.270 17.861 19.000 0.219 0.000 0.819 188 A HN 0.606 nan 8.150 nan 0.000 0.448 189 L N -1.275 119.931 121.223 -0.029 0.000 2.083 189 L HA -0.242 4.098 4.340 0.001 0.000 0.209 189 L C 3.317 180.130 176.870 -0.096 0.000 1.083 189 L CA 1.636 56.443 54.840 -0.055 0.000 0.752 189 L CB -0.904 41.137 42.059 -0.030 0.000 0.899 189 L HN 0.582 nan 8.230 nan 0.000 0.433 190 R N -0.161 120.257 120.500 -0.137 0.000 2.062 190 R HA -0.103 4.237 4.340 0.001 0.000 0.229 190 R C 2.368 178.535 176.300 -0.223 0.000 1.128 190 R CA 1.594 57.593 56.100 -0.169 0.000 0.960 190 R CB -1.527 28.662 30.300 -0.185 0.000 0.855 190 R HN 0.323 nan 8.270 nan 0.000 0.432 191 S N 0.393 115.883 115.700 -0.350 0.000 2.370 191 S HA -0.015 4.456 4.470 0.001 0.000 0.226 191 S C 1.778 176.263 174.600 -0.191 0.000 1.033 191 S CA 1.444 59.431 58.200 -0.356 0.000 1.011 191 S CB -0.246 62.640 63.200 -0.524 0.000 0.852 191 S HN 0.505 nan 8.310 nan 0.000 0.457 192 L N 1.294 122.419 121.223 -0.164 0.000 2.627 192 L HA 0.244 4.585 4.340 0.001 0.000 0.232 192 L C 1.399 178.218 176.870 -0.086 0.000 1.150 192 L CA 0.484 55.249 54.840 -0.124 0.000 0.917 192 L CB -0.859 41.089 42.059 -0.185 0.000 1.104 192 L HN 0.463 nan 8.230 nan 0.000 0.445 193 K N 0.352 120.698 120.400 -0.090 0.000 3.035 193 K HA -0.221 4.099 4.320 0.001 0.000 0.262 193 K C 0.749 177.320 176.600 -0.048 0.000 1.024 193 K CA 1.638 57.887 56.287 -0.064 0.000 0.748 193 K CB -2.850 29.622 32.500 -0.047 0.000 1.247 193 K HN 0.468 nan 8.250 nan 0.000 0.482 194 L N -1.817 119.373 121.223 -0.054 0.000 2.131 194 L HA 0.286 4.627 4.340 0.001 0.000 0.206 194 L C 1.132 177.984 176.870 -0.029 0.000 1.087 194 L CA 0.851 55.669 54.840 -0.037 0.000 0.767 194 L CB 0.178 42.212 42.059 -0.042 0.000 0.917 194 L HN 0.549 nan 8.230 nan 0.000 0.441 195 L N -0.840 120.361 121.223 -0.037 0.000 2.455 195 L HA 0.410 4.751 4.340 0.001 0.000 0.264 195 L C -0.420 176.428 176.870 -0.036 0.000 0.968 195 L CA -0.791 54.031 54.840 -0.029 0.000 0.827 195 L CB 2.293 44.337 42.059 -0.026 0.000 1.317 195 L HN -0.017 nan 8.230 nan 0.000 0.407 196 R N 0.474 120.958 120.500 -0.028 0.000 2.738 196 R HA 0.081 4.422 4.340 0.001 0.000 0.275 196 R C 0.631 176.913 176.300 -0.030 0.000 1.121 196 R CA -0.634 55.448 56.100 -0.030 0.000 1.207 196 R CB 0.773 31.060 30.300 -0.021 0.000 1.141 196 R HN 0.528 nan 8.270 nan 0.000 0.571 197 E N 1.489 121.671 120.200 -0.030 0.000 2.038 197 E HA -0.220 4.130 4.350 0.001 0.000 0.195 197 E C 1.384 177.972 176.600 -0.021 0.000 1.000 197 E CA 2.210 58.593 56.400 -0.028 0.000 0.803 197 E CB -0.206 29.479 29.700 -0.026 0.000 0.750 197 E HN 0.680 nan 8.360 nan 0.000 0.448 198 D N 0.080 120.470 120.400 -0.016 0.000 2.123 198 D HA -0.252 4.389 4.640 0.001 0.000 0.196 198 D C 1.784 178.078 176.300 -0.009 0.000 0.992 198 D CA 1.282 55.275 54.000 -0.011 0.000 0.833 198 D CB -0.568 40.227 40.800 -0.009 0.000 0.954 198 D HN 0.376 nan 8.370 nan 0.000 0.455 199 Q N 0.239 120.033 119.800 -0.010 0.000 2.050 199 Q HA -0.067 4.274 4.340 0.001 0.000 0.202 199 Q C 2.729 178.724 176.000 -0.009 0.000 0.980 199 Q CA 1.011 56.810 55.803 -0.006 0.000 0.840 199 Q CB -0.098 28.636 28.738 -0.007 0.000 0.898 199 Q HN 0.364 nan 8.270 nan 0.000 0.424 200 I N 0.740 121.300 120.570 -0.016 0.000 2.208 200 I HA -0.307 3.863 4.170 0.001 0.000 0.245 200 I C 2.461 178.567 176.117 -0.018 0.000 1.097 200 I CA 1.038 62.326 61.300 -0.020 0.000 1.363 200 I CB -0.176 37.807 38.000 -0.028 0.000 1.051 200 I HN 0.228 nan 8.210 nan 0.000 0.413 201 Q N 0.425 120.215 119.800 -0.016 0.000 2.119 201 Q HA -0.204 4.136 4.340 0.001 0.000 0.201 201 Q C 2.393 178.387 176.000 -0.009 0.000 0.972 201 Q CA 1.998 57.792 55.803 -0.015 0.000 0.847 201 Q CB -0.561 28.169 28.738 -0.014 0.000 0.903 201 Q HN 0.704 nan 8.270 nan 0.000 0.433 202 E N 0.835 121.032 120.200 -0.005 0.000 2.051 202 E HA -0.132 4.218 4.350 0.001 0.000 0.192 202 E C 2.105 178.707 176.600 0.004 0.000 0.991 202 E CA 1.899 58.300 56.400 0.001 0.000 0.799 202 E CB -1.241 28.461 29.700 0.004 0.000 0.748 202 E HN 0.325 nan 8.360 nan 0.000 0.449 203 V N -0.968 118.948 119.914 0.003 0.000 2.490 203 V HA -0.122 3.999 4.120 0.001 0.000 0.250 203 V C 2.618 178.714 176.094 0.004 0.000 1.061 203 V CA 1.899 64.204 62.300 0.009 0.000 1.064 203 V CB -0.537 31.292 31.823 0.010 0.000 0.670 203 V HN 0.482 nan 8.190 nan 0.000 0.461 204 L N 0.323 121.541 121.223 -0.008 0.000 2.072 204 L HA -0.044 4.296 4.340 0.001 0.000 0.205 204 L C 3.283 180.147 176.870 -0.010 0.000 1.079 204 L CA 2.102 56.932 54.840 -0.016 0.000 0.752 204 L CB -0.938 41.105 42.059 -0.027 0.000 0.906 204 L HN 0.498 nan 8.230 nan 0.000 0.436 205 K N 0.324 120.720 120.400 -0.006 0.000 2.057 205 K HA -0.076 4.245 4.320 0.001 0.000 0.207 205 K C 2.171 178.773 176.600 0.003 0.000 1.049 205 K CA 1.508 57.793 56.287 -0.003 0.000 0.931 205 K CB -1.250 31.249 32.500 -0.002 0.000 0.714 205 K HN 0.423 nan 8.250 nan 0.000 0.440 206 A N 0.507 123.332 122.820 0.008 0.000 1.898 206 A HA -0.071 4.250 4.320 0.001 0.000 0.216 206 A C 2.592 180.186 177.584 0.017 0.000 1.181 206 A CA 2.244 54.290 52.037 0.015 0.000 0.620 206 A CB -0.857 18.157 19.000 0.022 0.000 0.819 206 A HN 0.578 nan 8.150 nan 0.000 0.442 207 S N -0.759 114.950 115.700 0.015 0.000 2.365 207 S HA -0.247 4.223 4.470 0.001 0.000 0.221 207 S C 1.774 176.378 174.600 0.007 0.000 1.037 207 S CA 2.013 60.221 58.200 0.015 0.000 1.060 207 S CB -0.759 62.446 63.200 0.007 0.000 0.974 207 S HN 1.036 nan 8.310 nan 0.000 0.427 208 H N -0.104 118.965 119.070 -0.001 0.000 2.669 208 H HA 0.689 5.246 4.556 0.001 0.000 0.297 208 H C 0.624 175.951 175.328 -0.001 0.000 1.071 208 H CA 0.781 56.826 56.048 -0.004 0.000 1.182 208 H CB -0.959 28.797 29.762 -0.010 0.000 1.343 208 H HN 0.782 nan 8.280 nan 0.000 0.582 209 R N 0.000 120.502 120.500 0.004 0.000 2.786 209 R HA 0.000 4.340 4.340 0.001 0.000 0.208 209 R CA 0.000 56.103 56.100 0.005 0.000 0.921 209 R CB 0.000 30.303 30.300 0.006 0.000 0.687 209 R HN 0.000 nan 8.270 nan 0.000 0.535