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 3lci_1_A DATA FIRST_RESID 4 DATA SEQUENCE NLRGVMAALL TPFDQQQALD KASLRRLVQF NIQQGIDGLY VGGSTGEAFV DATA SEQUENCE QSLSEREQVL EIVAEEAKGK IKLIAHVGCV STAESQQLAA SAKRYGFDAV DATA SEQUENCE SAVTPFYYPF SFEEHCDHYR AIIDSADGLP MVVYNIPALS GVKLTLDQIN DATA SEQUENCE TLVTLPGVGA LKQTSGDLYQ MEQIRREHPD LVLYNGYDEI FASGLLAGAD DATA SEQUENCE GGIGSTYNIM GWRYQGIVKA LKEGDIQTAQ KLQTECNKVI DLLIKTGWFR DATA SEQUENCE GLKTVLHYMD VVSVPLCRKP FGPVDEKYLP ELKALAQQLM QER 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 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.554 175.510 0.073 0.000 1.280 4 N CA 0.000 53.078 53.050 0.047 0.000 0.885 4 N CB 0.000 38.511 38.487 0.041 0.000 1.341 5 L N 1.965 123.238 121.223 0.084 0.000 2.607 5 L HA 0.294 4.638 4.340 0.006 0.000 0.228 5 L C 0.992 177.975 176.870 0.189 0.000 1.123 5 L CA 0.026 54.958 54.840 0.153 0.000 0.890 5 L CB 0.012 42.175 42.059 0.175 0.000 1.103 5 L HN 0.212 nan 8.230 nan 0.000 0.468 6 R N 0.846 121.402 120.500 0.094 0.000 2.543 6 R HA 0.489 4.832 4.340 0.006 0.000 0.277 6 R C 0.347 176.749 176.300 0.169 0.000 1.074 6 R CA 0.542 56.694 56.100 0.086 0.000 1.076 6 R CB 0.673 30.989 30.300 0.027 0.000 0.993 6 R HN 0.184 nan 8.270 nan 0.000 0.459 7 G N 0.159 109.099 108.800 0.234 0.000 2.350 7 G HA2 0.046 4.009 3.960 0.006 0.000 0.282 7 G HA3 0.046 4.009 3.960 0.006 0.000 0.282 7 G C -1.736 173.329 174.900 0.275 0.000 1.314 7 G CA -0.983 44.248 45.100 0.218 0.000 0.915 7 G HN 0.378 nan 8.290 nan 0.000 0.499 8 V N 1.410 121.441 119.914 0.196 0.000 2.311 8 V HA 0.639 4.762 4.120 0.006 0.000 0.275 8 V C 0.270 176.471 176.094 0.178 0.000 1.022 8 V CA -0.006 62.397 62.300 0.173 0.000 0.830 8 V CB 0.758 32.581 31.823 -0.001 0.000 1.012 8 V HN 0.597 nan 8.190 nan 0.000 0.452 9 M N 4.020 123.757 119.600 0.227 0.000 2.393 9 M HA 0.697 5.180 4.480 0.006 0.000 0.316 9 M C 0.006 176.363 176.300 0.094 0.000 1.087 9 M CA -0.495 54.881 55.300 0.127 0.000 0.937 9 M CB 2.207 34.798 32.600 -0.015 0.000 1.668 9 M HN 0.571 nan 8.290 nan 0.000 0.438 10 A N 2.206 125.089 122.820 0.105 0.000 2.366 10 A HA 0.705 5.029 4.320 0.006 0.000 0.272 10 A C 0.162 177.686 177.584 -0.100 0.000 1.135 10 A CA -0.566 51.456 52.037 -0.025 0.000 0.804 10 A CB 0.246 19.303 19.000 0.096 0.000 1.064 10 A HN 0.906 nan 8.150 nan 0.000 0.499 11 A N 2.871 125.560 122.820 -0.219 0.000 2.376 11 A HA 0.483 4.807 4.320 0.006 0.000 0.298 11 A C 0.022 177.565 177.584 -0.068 0.000 1.271 11 A CA -0.334 51.635 52.037 -0.113 0.000 0.926 11 A CB -0.418 18.460 19.000 -0.203 0.000 1.141 11 A HN 1.078 nan 8.150 nan 0.000 0.539 12 L N 3.415 124.618 121.223 -0.033 0.000 2.453 12 L HA 0.323 4.667 4.340 0.006 0.000 0.272 12 L C -0.095 176.706 176.870 -0.114 0.000 1.182 12 L CA 0.416 55.227 54.840 -0.048 0.000 0.858 12 L CB 0.345 42.387 42.059 -0.028 0.000 1.120 12 L HN 0.624 nan 8.230 nan 0.000 0.474 13 L N 3.771 124.923 121.223 -0.118 0.000 2.421 13 L HA 0.419 4.763 4.340 0.006 0.000 0.263 13 L C 0.277 177.010 176.870 -0.229 0.000 1.122 13 L CA -0.381 54.344 54.840 -0.191 0.000 0.804 13 L CB 1.109 43.086 42.059 -0.138 0.000 1.150 13 L HN 0.551 nan 8.230 nan 0.000 0.457 14 T N 2.369 116.717 114.554 -0.344 0.000 2.874 14 T HA 0.331 4.684 4.350 0.006 0.000 0.321 14 T C -2.469 171.732 174.700 -0.833 0.000 1.075 14 T CA -1.236 60.564 62.100 -0.501 0.000 0.966 14 T CB 1.073 69.635 68.868 -0.510 0.000 1.001 14 T HN 0.233 nan 8.240 nan 0.000 0.476 15 P HA 0.359 nan 4.420 nan 0.000 0.271 15 P C -0.855 176.108 177.300 -0.561 0.000 1.216 15 P CA -0.241 62.587 63.100 -0.454 0.000 0.771 15 P CB 0.371 31.939 31.700 -0.219 0.000 0.864 16 F N 0.924 120.856 119.950 -0.030 0.000 2.598 16 F HA 0.381 4.911 4.527 0.005 0.000 0.327 16 F C 0.785 176.569 175.800 -0.026 0.000 1.057 16 F CA -0.710 57.277 58.000 -0.021 0.000 0.957 16 F CB 0.805 39.800 39.000 -0.010 0.000 1.278 16 F HN 0.263 nan 8.300 nan 0.000 0.484 17 D N -0.629 119.889 120.400 0.197 0.000 2.529 17 D HA 0.158 4.801 4.640 0.006 0.000 0.273 17 D C 0.691 177.033 176.300 0.071 0.000 1.197 17 D CA -0.399 53.655 54.000 0.091 0.000 1.070 17 D CB 0.383 41.220 40.800 0.063 0.000 1.134 17 D HN 0.291 nan 8.370 nan 0.000 0.590 18 Q N -1.134 118.686 119.800 0.033 0.000 2.297 18 Q HA -0.141 4.203 4.340 0.006 0.000 0.208 18 Q C 0.937 176.946 176.000 0.015 0.000 0.981 18 Q CA 1.357 57.171 55.803 0.018 0.000 0.876 18 Q CB -0.171 28.573 28.738 0.009 0.000 0.921 18 Q HN 0.512 nan 8.270 nan 0.000 0.446 19 Q N -0.302 119.509 119.800 0.017 0.000 2.222 19 Q HA 0.120 4.463 4.340 0.006 0.000 0.206 19 Q C -0.203 175.786 176.000 -0.019 0.000 0.877 19 Q CA -0.032 55.772 55.803 0.002 0.000 0.958 19 Q CB 0.581 29.322 28.738 0.005 0.000 1.075 19 Q HN 0.196 nan 8.270 nan 0.000 0.483 20 Q N -2.432 117.355 119.800 -0.022 0.000 2.424 20 Q HA -0.235 4.108 4.340 0.006 0.000 0.234 20 Q C -0.328 175.595 176.000 -0.129 0.000 0.748 20 Q CA 0.745 56.468 55.803 -0.133 0.000 1.286 20 Q CB -1.807 26.812 28.738 -0.198 0.000 1.494 20 Q HN 0.448 nan 8.270 nan 0.000 0.683 21 A N 0.668 123.513 122.820 0.041 0.000 2.279 21 A HA 0.593 4.916 4.320 0.006 0.000 0.303 21 A C 0.089 177.848 177.584 0.291 0.000 1.108 21 A CA -0.465 51.636 52.037 0.107 0.000 0.830 21 A CB 0.560 19.599 19.000 0.065 0.000 1.106 21 A HN 0.264 nan 8.150 nan 0.000 0.493 22 L N 0.813 122.211 121.223 0.292 0.000 2.540 22 L HA 0.147 4.491 4.340 0.006 0.000 0.276 22 L C -0.147 176.785 176.870 0.104 0.000 1.212 22 L CA 0.510 55.489 54.840 0.232 0.000 0.893 22 L CB 0.209 42.342 42.059 0.124 0.000 1.138 22 L HN 0.643 nan 8.230 nan 0.000 0.491 23 D N 4.038 124.457 120.400 0.032 0.000 2.485 23 D HA 0.158 4.801 4.640 0.006 0.000 0.221 23 D C 0.756 177.039 176.300 -0.029 0.000 1.112 23 D CA -0.211 53.792 54.000 0.004 0.000 0.911 23 D CB 0.656 41.451 40.800 -0.008 0.000 1.019 23 D HN 0.630 nan 8.370 nan 0.000 0.516 24 K N 1.827 122.219 120.400 -0.014 0.000 2.032 24 K HA -0.163 4.161 4.320 0.006 0.000 0.209 24 K C 1.884 178.468 176.600 -0.026 0.000 1.048 24 K CA 1.466 57.739 56.287 -0.024 0.000 0.927 24 K CB -0.002 32.489 32.500 -0.015 0.000 0.712 24 K HN 0.407 nan 8.250 nan 0.000 0.441 25 A N 1.166 123.976 122.820 -0.017 0.000 1.908 25 A HA -0.179 4.145 4.320 0.006 0.000 0.218 25 A C 2.251 179.823 177.584 -0.021 0.000 1.181 25 A CA 1.999 54.027 52.037 -0.015 0.000 0.627 25 A CB -0.568 18.427 19.000 -0.008 0.000 0.818 25 A HN 0.195 nan 8.150 nan 0.000 0.445 26 S N -0.751 114.931 115.700 -0.030 0.000 2.406 26 S HA -0.083 4.391 4.470 0.006 0.000 0.228 26 S C 1.826 176.395 174.600 -0.052 0.000 1.020 26 S CA 1.183 59.359 58.200 -0.041 0.000 0.965 26 S CB -0.351 62.818 63.200 -0.051 0.000 0.798 26 S HN 0.506 nan 8.310 nan 0.000 0.488 27 L N 2.350 123.535 121.223 -0.062 0.000 2.017 27 L HA -0.036 4.308 4.340 0.006 0.000 0.208 27 L C 2.176 179.026 176.870 -0.034 0.000 1.073 27 L CA 1.748 56.547 54.840 -0.067 0.000 0.745 27 L CB -0.501 41.511 42.059 -0.077 0.000 0.894 27 L HN 0.116 nan 8.230 nan 0.000 0.432 28 R N -0.827 119.658 120.500 -0.026 0.000 2.081 28 R HA -0.121 4.222 4.340 0.006 0.000 0.235 28 R C 2.421 178.725 176.300 0.007 0.000 1.131 28 R CA 1.538 57.631 56.100 -0.012 0.000 0.960 28 R CB -0.411 29.881 30.300 -0.013 0.000 0.856 28 R HN 0.392 nan 8.270 nan 0.000 0.436 29 R N 0.501 121.004 120.500 0.004 0.000 2.083 29 R HA -0.148 4.196 4.340 0.006 0.000 0.237 29 R C 2.329 178.665 176.300 0.061 0.000 1.137 29 R CA 1.231 57.344 56.100 0.023 0.000 0.951 29 R CB -0.472 29.823 30.300 -0.007 0.000 0.851 29 R HN 0.105 nan 8.270 nan 0.000 0.434 30 L N 0.758 122.002 121.223 0.035 0.000 2.046 30 L HA -0.146 4.198 4.340 0.006 0.000 0.208 30 L C 2.060 179.008 176.870 0.130 0.000 1.077 30 L CA 1.549 56.438 54.840 0.082 0.000 0.747 30 L CB -0.350 41.720 42.059 0.019 0.000 0.896 30 L HN -0.082 nan 8.230 nan 0.000 0.432 31 V N -0.515 119.439 119.914 0.067 0.000 2.343 31 V HA -0.271 3.853 4.120 0.006 0.000 0.247 31 V C 2.650 178.786 176.094 0.071 0.000 1.051 31 V CA 1.651 63.984 62.300 0.054 0.000 1.036 31 V CB -0.693 31.139 31.823 0.015 0.000 0.654 31 V HN 0.504 nan 8.190 nan 0.000 0.451 32 Q N -1.080 118.768 119.800 0.080 0.000 2.167 32 Q HA -0.141 4.203 4.340 0.006 0.000 0.202 32 Q C 2.060 178.136 176.000 0.128 0.000 0.970 32 Q CA 1.508 57.359 55.803 0.080 0.000 0.855 32 Q CB -0.569 28.211 28.738 0.070 0.000 0.911 32 Q HN 0.662 nan 8.270 nan 0.000 0.438 33 F N 2.230 122.192 119.950 0.020 0.000 2.134 33 F HA -0.152 4.378 4.527 0.005 0.000 0.299 33 F C 1.804 177.639 175.800 0.058 0.000 1.097 33 F CA 1.143 59.166 58.000 0.038 0.000 1.264 33 F CB -0.184 38.842 39.000 0.042 0.000 1.001 33 F HN 0.090 nan 8.300 nan 0.000 0.479 34 N N 0.816 119.559 118.700 0.071 0.000 2.106 34 N HA -0.170 4.574 4.740 0.006 0.000 0.188 34 N C 2.137 177.620 175.510 -0.046 0.000 1.029 34 N CA 1.885 54.927 53.050 -0.013 0.000 0.848 34 N CB -0.352 38.177 38.487 0.070 0.000 1.007 34 N HN 0.348 nan 8.380 nan 0.000 0.423 35 I N 1.709 122.272 120.570 -0.013 0.000 2.163 35 I HA -0.269 3.904 4.170 0.006 0.000 0.243 35 I C 2.311 178.403 176.117 -0.043 0.000 1.085 35 I CA 1.079 62.369 61.300 -0.017 0.000 1.347 35 I CB -0.269 37.729 38.000 -0.004 0.000 1.044 35 I HN 0.107 nan 8.210 nan 0.000 0.408 36 Q N 0.743 120.506 119.800 -0.062 0.000 2.226 36 Q HA -0.243 4.101 4.340 0.006 0.000 0.204 36 Q C 1.942 177.866 176.000 -0.127 0.000 0.975 36 Q CA 1.453 57.208 55.803 -0.081 0.000 0.866 36 Q CB -0.403 28.296 28.738 -0.064 0.000 0.915 36 Q HN 0.730 nan 8.270 nan 0.000 0.440 37 Q N -0.858 118.829 119.800 -0.188 0.000 2.322 37 Q HA 0.244 4.587 4.340 0.006 0.000 0.203 37 Q C 0.498 176.481 176.000 -0.028 0.000 0.923 37 Q CA 0.528 56.246 55.803 -0.142 0.000 0.949 37 Q CB 0.074 28.699 28.738 -0.188 0.000 1.039 37 Q HN 0.231 nan 8.270 nan 0.000 0.496 38 G N 1.518 110.300 108.800 -0.031 0.000 2.225 38 G HA2 -0.284 3.680 3.960 0.006 0.000 0.264 38 G HA3 -0.284 3.680 3.960 0.006 0.000 0.264 38 G C -0.199 174.714 174.900 0.021 0.000 1.060 38 G CA 0.163 45.263 45.100 0.001 0.000 0.833 38 G HN 0.481 nan 8.290 nan 0.000 0.498 39 I N 0.061 120.643 120.570 0.019 0.000 2.638 39 I HA 0.330 4.504 4.170 0.006 0.000 0.286 39 I C 1.224 177.366 176.117 0.042 0.000 1.088 39 I CA -0.422 60.901 61.300 0.039 0.000 1.397 39 I CB 0.723 38.755 38.000 0.054 0.000 1.414 39 I HN 0.129 nan 8.210 nan 0.000 0.566 40 D N 4.392 124.827 120.400 0.059 0.000 2.224 40 D HA 0.149 4.792 4.640 0.006 0.000 0.205 40 D C 0.582 176.917 176.300 0.059 0.000 0.965 40 D CA 1.127 55.165 54.000 0.063 0.000 0.852 40 D CB 0.161 41.014 40.800 0.089 0.000 0.947 40 D HN 0.681 nan 8.370 nan 0.000 0.494 41 G N -0.992 107.845 108.800 0.061 0.000 2.430 41 G HA2 0.500 4.464 3.960 0.006 0.000 0.300 41 G HA3 0.500 4.464 3.960 0.006 0.000 0.300 41 G C -1.970 172.960 174.900 0.050 0.000 1.330 41 G CA -0.825 44.304 45.100 0.048 0.000 0.813 41 G HN 0.031 nan 8.290 nan 0.000 0.487 42 L N -0.161 121.091 121.223 0.048 0.000 2.401 42 L HA 0.519 4.863 4.340 0.006 0.000 0.266 42 L C -1.470 175.463 176.870 0.106 0.000 0.991 42 L CA -0.972 53.904 54.840 0.061 0.000 0.818 42 L CB 2.672 44.759 42.059 0.046 0.000 1.321 42 L HN 0.631 nan 8.230 nan 0.000 0.413 43 Y N 2.889 123.143 120.300 -0.076 0.000 2.369 43 Y HA 0.571 5.126 4.550 0.008 0.000 0.337 43 Y C -0.707 175.155 175.900 -0.063 0.000 0.961 43 Y CA -0.607 57.433 58.100 -0.099 0.000 1.186 43 Y CB 1.197 39.518 38.460 -0.232 0.000 1.139 43 Y HN 0.213 nan 8.280 nan 0.000 0.494 44 V N 5.266 125.066 119.914 -0.191 0.000 2.483 44 V HA 0.596 4.720 4.120 0.006 0.000 0.295 44 V C 0.663 176.608 176.094 -0.250 0.000 1.035 44 V CA -0.223 61.994 62.300 -0.139 0.000 0.896 44 V CB 1.141 32.995 31.823 0.053 0.000 0.986 44 V HN 1.020 nan 8.190 nan 0.000 0.447 45 G N 3.148 111.841 108.800 -0.179 0.000 2.137 45 G HA2 -0.116 3.848 3.960 0.006 0.000 0.237 45 G HA3 -0.116 3.848 3.960 0.006 0.000 0.237 45 G C 0.429 175.260 174.900 -0.114 0.000 1.002 45 G CA 0.098 45.108 45.100 -0.149 0.000 0.702 45 G HN 1.323 nan 8.290 nan 0.000 0.515 46 G N -0.659 108.018 108.800 -0.206 0.000 2.543 46 G HA2 0.583 4.546 3.960 0.006 0.000 0.267 46 G HA3 0.583 4.546 3.960 0.006 0.000 0.267 46 G C 1.299 176.048 174.900 -0.251 0.000 1.406 46 G CA 0.911 45.851 45.100 -0.266 0.000 1.048 46 G HN 0.615 nan 8.290 nan 0.000 0.548 47 S N -0.674 114.984 115.700 -0.070 0.000 2.365 47 S HA -0.167 4.306 4.470 0.006 0.000 0.225 47 S C 2.526 176.987 174.600 -0.232 0.000 1.039 47 S CA 2.039 60.263 58.200 0.040 0.000 1.033 47 S CB -0.546 62.812 63.200 0.264 0.000 0.887 47 S HN 0.605 nan 8.310 nan 0.000 0.447 48 T N 1.349 115.691 114.554 -0.353 0.000 2.803 48 T HA -0.065 4.289 4.350 0.006 0.000 0.269 48 T C 1.793 176.070 174.700 -0.704 0.000 1.052 48 T CA 1.310 62.923 62.100 -0.811 0.000 1.136 48 T CB -0.565 68.099 68.868 -0.341 0.000 0.864 48 T HN 0.567 nan 8.240 nan 0.000 0.467 49 G N 0.197 108.766 108.800 -0.386 0.000 3.026 49 G HA2 0.099 4.062 3.960 0.006 0.000 0.208 49 G HA3 0.099 4.062 3.960 0.006 0.000 0.208 49 G C 0.267 175.041 174.900 -0.209 0.000 1.169 49 G CA -0.015 44.916 45.100 -0.283 0.000 0.788 49 G HN 0.590 nan 8.290 nan 0.000 0.533 50 E N -1.677 118.390 120.200 -0.222 0.000 2.722 50 E HA -0.310 4.043 4.350 0.006 0.000 0.265 50 E C 1.784 178.386 176.600 0.004 0.000 1.081 50 E CA 0.086 56.497 56.400 0.018 0.000 0.781 50 E CB -1.341 28.496 29.700 0.228 0.000 1.372 50 E HN 0.517 nan 8.360 nan 0.000 0.423 51 A N -0.143 122.548 122.820 -0.215 0.000 1.948 51 A HA -0.178 4.146 4.320 0.006 0.000 0.220 51 A C 1.435 178.878 177.584 -0.235 0.000 1.177 51 A CA 1.661 53.521 52.037 -0.295 0.000 0.636 51 A CB -0.443 18.256 19.000 -0.503 0.000 0.815 51 A HN 0.320 nan 8.150 nan 0.000 0.449 52 F N -0.582 119.471 119.950 0.171 0.000 2.802 52 F HA 0.108 4.639 4.527 0.007 0.000 0.300 52 F C 1.430 177.307 175.800 0.128 0.000 1.168 52 F CA 0.625 58.729 58.000 0.172 0.000 1.433 52 F CB -0.163 38.944 39.000 0.179 0.000 1.115 52 F HN 0.143 nan 8.300 nan 0.000 0.582 53 V N -2.999 117.043 119.914 0.214 0.000 2.988 53 V HA 0.367 4.491 4.120 0.006 0.000 0.356 53 V C -0.076 176.071 176.094 0.089 0.000 1.380 53 V CA -0.327 62.058 62.300 0.142 0.000 1.184 53 V CB -0.679 31.224 31.823 0.134 0.000 1.204 53 V HN 0.125 nan 8.190 nan 0.000 0.530 54 Q N 1.089 120.949 119.800 0.100 0.000 2.413 54 Q HA 0.668 5.011 4.340 0.006 0.000 0.276 54 Q C -0.067 175.974 176.000 0.069 0.000 1.099 54 Q CA -0.343 55.507 55.803 0.078 0.000 0.814 54 Q CB 2.710 31.500 28.738 0.086 0.000 1.379 54 Q HN 0.639 nan 8.270 nan 0.000 0.436 55 S N 0.373 116.104 115.700 0.052 0.000 2.669 55 S HA 0.314 4.788 4.470 0.006 0.000 0.270 55 S C 1.132 175.755 174.600 0.038 0.000 1.225 55 S CA -0.648 57.578 58.200 0.044 0.000 0.991 55 S CB 0.457 63.675 63.200 0.032 0.000 0.987 55 S HN 0.679 nan 8.310 nan 0.000 0.552 56 L N 1.227 122.468 121.223 0.030 0.000 2.017 56 L HA -0.130 4.214 4.340 0.006 0.000 0.208 56 L C 3.088 179.970 176.870 0.020 0.000 1.073 56 L CA 1.732 56.583 54.840 0.018 0.000 0.745 56 L CB -1.039 41.026 42.059 0.008 0.000 0.894 56 L HN 0.973 nan 8.230 nan 0.000 0.432 57 S N -0.714 115.001 115.700 0.025 0.000 2.399 57 S HA -0.194 4.280 4.470 0.006 0.000 0.231 57 S C 1.683 176.304 174.600 0.036 0.000 1.022 57 S CA 1.080 59.299 58.200 0.032 0.000 0.983 57 S CB -0.363 62.853 63.200 0.028 0.000 0.803 57 S HN 0.468 nan 8.310 nan 0.000 0.480 58 E N 1.381 121.604 120.200 0.037 0.000 2.077 58 E HA -0.081 4.273 4.350 0.006 0.000 0.193 58 E C 2.486 179.108 176.600 0.037 0.000 0.989 58 E CA 0.992 57.419 56.400 0.046 0.000 0.800 58 E CB -0.153 29.586 29.700 0.066 0.000 0.746 58 E HN 0.543 nan 8.360 nan 0.000 0.452 59 R N 0.846 121.361 120.500 0.025 0.000 2.096 59 R HA -0.127 4.217 4.340 0.006 0.000 0.235 59 R C 2.190 178.494 176.300 0.007 0.000 1.127 59 R CA 1.213 57.312 56.100 -0.002 0.000 0.968 59 R CB -0.110 30.175 30.300 -0.024 0.000 0.861 59 R HN 0.238 nan 8.270 nan 0.000 0.440 60 E N 0.517 120.742 120.200 0.041 0.000 2.106 60 E HA -0.240 4.114 4.350 0.006 0.000 0.192 60 E C 2.050 178.697 176.600 0.079 0.000 0.984 60 E CA 0.859 57.336 56.400 0.128 0.000 0.806 60 E CB -0.007 29.785 29.700 0.153 0.000 0.750 60 E HN 0.350 nan 8.360 nan 0.000 0.458 61 Q N 0.848 120.663 119.800 0.026 0.000 2.084 61 Q HA -0.167 4.176 4.340 0.006 0.000 0.202 61 Q C 2.210 178.179 176.000 -0.052 0.000 0.978 61 Q CA 1.371 57.159 55.803 -0.024 0.000 0.844 61 Q CB 0.153 28.891 28.738 -0.000 0.000 0.898 61 Q HN 0.124 nan 8.270 nan 0.000 0.426 62 V N 0.922 120.822 119.914 -0.023 0.000 2.307 62 V HA -0.270 3.854 4.120 0.006 0.000 0.245 62 V C 2.332 178.424 176.094 -0.002 0.000 1.045 62 V CA 1.500 63.784 62.300 -0.027 0.000 1.024 62 V CB -0.508 31.296 31.823 -0.033 0.000 0.651 62 V HN 0.392 nan 8.190 nan 0.000 0.449 63 L N -0.097 121.140 121.223 0.023 0.000 2.012 63 L HA -0.244 4.100 4.340 0.006 0.000 0.210 63 L C 2.603 179.553 176.870 0.133 0.000 1.073 63 L CA 2.209 57.143 54.840 0.157 0.000 0.748 63 L CB -0.614 41.477 42.059 0.054 0.000 0.891 63 L HN 0.438 nan 8.230 nan 0.000 0.431 64 E N 0.789 120.787 120.200 -0.337 0.000 2.051 64 E HA -0.236 4.117 4.350 0.006 0.000 0.192 64 E C 2.309 178.740 176.600 -0.283 0.000 0.991 64 E CA 1.333 57.297 56.400 -0.727 0.000 0.799 64 E CB -0.055 29.060 29.700 -0.976 0.000 0.748 64 E HN 0.441 nan 8.360 nan 0.000 0.449 65 I N 0.428 120.897 120.570 -0.168 0.000 2.226 65 I HA -0.258 3.915 4.170 0.006 0.000 0.245 65 I C 2.360 178.436 176.117 -0.069 0.000 1.100 65 I CA 0.713 61.952 61.300 -0.100 0.000 1.374 65 I CB -0.116 37.842 38.000 -0.070 0.000 1.057 65 I HN 0.084 nan 8.210 nan 0.000 0.413 66 V N 0.998 120.894 119.914 -0.029 0.000 2.407 66 V HA -0.298 3.826 4.120 0.006 0.000 0.248 66 V C 2.693 178.727 176.094 -0.100 0.000 1.055 66 V CA 1.956 64.242 62.300 -0.023 0.000 1.049 66 V CB -1.045 30.814 31.823 0.060 0.000 0.662 66 V HN 0.500 nan 8.190 nan 0.000 0.455 67 A N -0.218 122.526 122.820 -0.126 0.000 1.902 67 A HA -0.242 4.082 4.320 0.006 0.000 0.217 67 A C 2.163 179.666 177.584 -0.136 0.000 1.181 67 A CA 1.833 53.733 52.037 -0.228 0.000 0.623 67 A CB -0.476 18.441 19.000 -0.138 0.000 0.818 67 A HN 0.624 nan 8.150 nan 0.000 0.443 68 E N -0.388 119.751 120.200 -0.102 0.000 2.118 68 E HA -0.191 4.162 4.350 0.006 0.000 0.195 68 E C 1.881 178.443 176.600 -0.064 0.000 0.992 68 E CA 1.255 57.610 56.400 -0.074 0.000 0.804 68 E CB -0.086 29.571 29.700 -0.071 0.000 0.741 68 E HN 0.564 nan 8.360 nan 0.000 0.458 69 E N -0.313 119.848 120.200 -0.065 0.000 2.122 69 E HA -0.016 4.337 4.350 0.006 0.000 0.190 69 E C 1.508 178.076 176.600 -0.054 0.000 0.977 69 E CA 0.927 57.297 56.400 -0.049 0.000 0.820 69 E CB 0.283 29.961 29.700 -0.037 0.000 0.770 69 E HN 0.223 nan 8.360 nan 0.000 0.462 70 A N 0.617 123.387 122.820 -0.083 0.000 2.358 70 A HA 0.087 4.411 4.320 0.006 0.000 0.223 70 A C 1.056 178.575 177.584 -0.109 0.000 1.218 70 A CA -0.314 51.672 52.037 -0.085 0.000 0.942 70 A CB 0.164 19.114 19.000 -0.084 0.000 1.005 70 A HN -0.018 nan 8.150 nan 0.000 0.514 71 K N 0.566 120.880 120.400 -0.143 0.000 2.530 71 K HA 0.209 4.532 4.320 0.006 0.000 0.280 71 K C 1.165 177.717 176.600 -0.081 0.000 1.004 71 K CA 1.164 57.367 56.287 -0.141 0.000 1.071 71 K CB -0.189 32.232 32.500 -0.132 0.000 0.876 71 K HN 0.922 nan 8.250 nan 0.000 0.487 72 G N 3.504 112.263 108.800 -0.068 0.000 2.179 72 G HA2 -0.304 3.660 3.960 0.006 0.000 0.260 72 G HA3 -0.304 3.660 3.960 0.006 0.000 0.260 72 G C 0.589 175.470 174.900 -0.031 0.000 0.977 72 G CA 0.792 45.868 45.100 -0.040 0.000 0.641 72 G HN 0.732 nan 8.290 nan 0.000 0.533 73 K N -0.594 119.784 120.400 -0.037 0.000 2.367 73 K HA 0.482 4.806 4.320 0.006 0.000 0.198 73 K C 1.124 177.713 176.600 -0.018 0.000 1.132 73 K CA 1.070 57.342 56.287 -0.025 0.000 0.941 73 K CB 0.687 33.171 32.500 -0.026 0.000 1.052 73 K HN 0.704 nan 8.250 nan 0.000 0.507 74 I N -1.965 118.589 120.570 -0.027 0.000 3.102 74 I HA 0.437 4.610 4.170 0.006 0.000 0.310 74 I C -1.215 174.890 176.117 -0.020 0.000 1.246 74 I CA -1.450 59.843 61.300 -0.012 0.000 0.979 74 I CB 1.706 39.703 38.000 -0.005 0.000 1.267 74 I HN -0.333 nan 8.210 nan 0.000 0.451 75 K N 3.032 123.437 120.400 0.008 0.000 2.382 75 K HA 0.498 4.822 4.320 0.006 0.000 0.275 75 K C -0.908 175.694 176.600 0.003 0.000 1.009 75 K CA -0.048 56.249 56.287 0.018 0.000 0.970 75 K CB 0.788 33.326 32.500 0.063 0.000 0.934 75 K HN 0.549 nan 8.250 nan 0.000 0.479 76 L N 4.559 125.774 121.223 -0.012 0.000 2.372 76 L HA 0.490 4.834 4.340 0.006 0.000 0.274 76 L C -0.234 176.773 176.870 0.229 0.000 0.988 76 L CA -0.538 54.295 54.840 -0.012 0.000 0.833 76 L CB 1.235 43.040 42.059 -0.423 0.000 1.236 76 L HN 0.391 nan 8.230 nan 0.000 0.410 77 I N 2.833 123.565 120.570 0.270 0.000 2.378 77 I HA 0.541 4.715 4.170 0.006 0.000 0.291 77 I C 0.188 176.356 176.117 0.085 0.000 0.992 77 I CA -0.487 60.947 61.300 0.222 0.000 1.154 77 I CB 2.055 40.163 38.000 0.181 0.000 1.315 77 I HN 0.624 nan 8.210 nan 0.000 0.448 78 A N 5.875 128.647 122.820 -0.080 0.000 2.249 78 A HA 0.287 4.610 4.320 0.006 0.000 0.314 78 A C -0.421 176.928 177.584 -0.391 0.000 1.290 78 A CA -0.412 51.344 52.037 -0.469 0.000 0.893 78 A CB 0.122 18.526 19.000 -0.993 0.000 1.165 78 A HN 0.805 nan 8.150 nan 0.000 0.530 79 H N 3.805 122.550 119.070 -0.541 0.000 2.846 79 H HA 0.286 4.846 4.556 0.007 0.000 0.278 79 H C 0.400 175.595 175.328 -0.221 0.000 1.117 79 H CA 0.433 56.244 56.048 -0.395 0.000 1.406 79 H CB 1.197 30.671 29.762 -0.481 0.000 1.445 79 H HN 0.538 nan 8.280 nan 0.000 0.469 80 V N 2.714 122.272 119.914 -0.593 0.000 3.444 80 V HA 0.388 4.512 4.120 0.006 0.000 0.308 80 V C 1.078 176.919 176.094 -0.421 0.000 1.371 80 V CA 0.044 62.087 62.300 -0.428 0.000 1.141 80 V CB -0.133 31.519 31.823 -0.286 0.000 1.037 80 V HN 0.671 nan 8.190 nan 0.000 0.433 81 G N -0.154 108.176 108.800 -0.784 0.000 2.398 81 G HA2 0.419 4.383 3.960 0.006 0.000 0.246 81 G HA3 0.419 4.383 3.960 0.006 0.000 0.246 81 G C -0.365 174.659 174.900 0.207 0.000 1.289 81 G CA 0.393 45.381 45.100 -0.186 0.000 0.869 81 G HN 0.561 nan 8.290 nan 0.000 0.543 82 C N 0.866 120.285 119.300 0.197 0.000 3.236 82 C HA 0.353 4.817 4.460 0.006 0.000 0.312 82 C C 1.636 176.615 174.990 -0.018 0.000 1.374 82 C CA -0.555 58.572 59.018 0.182 0.000 1.455 82 C CB 1.442 29.239 27.740 0.095 0.000 1.834 82 C HN 0.550 nan 8.230 nan 0.000 0.460 83 V N 1.217 120.996 119.914 -0.224 0.000 2.307 83 V HA -0.082 4.041 4.120 0.006 0.000 0.245 83 V C 1.408 177.403 176.094 -0.165 0.000 1.045 83 V CA 2.130 64.217 62.300 -0.355 0.000 1.024 83 V CB -0.392 31.212 31.823 -0.364 0.000 0.651 83 V HN 0.904 nan 8.190 nan 0.000 0.449 84 S N -0.179 115.489 115.700 -0.054 0.000 2.531 84 S HA 0.016 4.490 4.470 0.006 0.000 0.279 84 S C 1.323 175.943 174.600 0.033 0.000 1.305 84 S CA 0.235 58.424 58.200 -0.017 0.000 1.058 84 S CB 1.200 64.396 63.200 -0.007 0.000 0.899 84 S HN 0.478 nan 8.310 nan 0.000 0.493 85 T N 5.407 119.977 114.554 0.026 0.000 2.737 85 T HA -0.059 4.294 4.350 0.006 0.000 0.265 85 T C 2.186 176.811 174.700 -0.125 0.000 1.038 85 T CA 1.516 63.577 62.100 -0.065 0.000 1.144 85 T CB -0.698 68.116 68.868 -0.090 0.000 0.866 85 T HN 0.832 nan 8.240 nan 0.000 0.434 86 A N 1.746 124.516 122.820 -0.083 0.000 1.908 86 A HA -0.187 4.137 4.320 0.006 0.000 0.218 86 A C 2.206 179.747 177.584 -0.073 0.000 1.181 86 A CA 1.761 53.751 52.037 -0.078 0.000 0.627 86 A CB -0.571 18.396 19.000 -0.056 0.000 0.818 86 A HN 0.596 nan 8.150 nan 0.000 0.445 87 E N -0.223 119.945 120.200 -0.053 0.000 2.106 87 E HA -0.101 4.252 4.350 0.006 0.000 0.192 87 E C 2.278 178.837 176.600 -0.068 0.000 0.984 87 E CA 1.219 57.593 56.400 -0.043 0.000 0.806 87 E CB -0.169 29.523 29.700 -0.013 0.000 0.750 87 E HN 0.586 nan 8.360 nan 0.000 0.458 88 S N 1.144 116.792 115.700 -0.087 0.000 2.382 88 S HA -0.179 4.295 4.470 0.006 0.000 0.228 88 S C 1.931 176.431 174.600 -0.166 0.000 1.027 88 S CA 0.979 59.097 58.200 -0.136 0.000 0.991 88 S CB -0.129 62.958 63.200 -0.189 0.000 0.823 88 S HN 0.265 nan 8.310 nan 0.000 0.469 89 Q N 0.758 120.460 119.800 -0.162 0.000 2.119 89 Q HA -0.144 4.199 4.340 0.006 0.000 0.201 89 Q C 2.399 178.324 176.000 -0.126 0.000 0.972 89 Q CA 1.111 56.825 55.803 -0.148 0.000 0.847 89 Q CB -0.172 28.486 28.738 -0.134 0.000 0.903 89 Q HN 0.591 nan 8.270 nan 0.000 0.433 90 Q N 0.698 120.433 119.800 -0.108 0.000 2.084 90 Q HA -0.173 4.170 4.340 0.006 0.000 0.202 90 Q C 2.017 177.944 176.000 -0.122 0.000 0.978 90 Q CA 1.053 56.797 55.803 -0.099 0.000 0.844 90 Q CB 0.009 28.703 28.738 -0.072 0.000 0.898 90 Q HN 0.399 nan 8.270 nan 0.000 0.426 91 L N 0.018 121.164 121.223 -0.129 0.000 2.093 91 L HA -0.113 4.230 4.340 0.006 0.000 0.208 91 L C 2.565 179.313 176.870 -0.204 0.000 1.085 91 L CA 0.818 55.563 54.840 -0.157 0.000 0.755 91 L CB -0.611 41.353 42.059 -0.157 0.000 0.904 91 L HN 0.278 nan 8.230 nan 0.000 0.435 92 A N 0.236 122.944 122.820 -0.186 0.000 1.933 92 A HA -0.127 4.196 4.320 0.006 0.000 0.218 92 A C 2.525 180.004 177.584 -0.174 0.000 1.175 92 A CA 1.647 53.577 52.037 -0.179 0.000 0.628 92 A CB -0.547 18.364 19.000 -0.147 0.000 0.814 92 A HN 0.387 nan 8.150 nan 0.000 0.444 93 A N -0.765 121.955 122.820 -0.166 0.000 1.969 93 A HA 0.002 4.326 4.320 0.006 0.000 0.218 93 A C 2.392 179.828 177.584 -0.246 0.000 1.169 93 A CA 1.853 53.792 52.037 -0.163 0.000 0.635 93 A CB -0.646 18.275 19.000 -0.131 0.000 0.810 93 A HN 0.431 nan 8.150 nan 0.000 0.445 94 S N -0.105 115.405 115.700 -0.317 0.000 2.387 94 S HA 0.035 4.509 4.470 0.006 0.000 0.226 94 S C 2.289 176.408 174.600 -0.802 0.000 1.026 94 S CA 0.956 58.799 58.200 -0.595 0.000 0.972 94 S CB -0.362 62.566 63.200 -0.453 0.000 0.814 94 S HN 0.769 nan 8.310 nan 0.000 0.477 95 A N 1.922 124.481 122.820 -0.436 0.000 1.902 95 A HA -0.164 4.160 4.320 0.006 0.000 0.217 95 A C 1.994 179.543 177.584 -0.058 0.000 1.181 95 A CA 2.064 53.925 52.037 -0.292 0.000 0.623 95 A CB -0.523 18.256 19.000 -0.368 0.000 0.818 95 A HN 0.393 nan 8.150 nan 0.000 0.443 96 K N 0.181 120.511 120.400 -0.117 0.000 2.026 96 K HA -0.089 4.235 4.320 0.006 0.000 0.208 96 K C 2.101 178.676 176.600 -0.042 0.000 1.048 96 K CA 1.673 57.935 56.287 -0.041 0.000 0.929 96 K CB -0.346 32.114 32.500 -0.065 0.000 0.713 96 K HN 0.446 nan 8.250 nan 0.000 0.439 97 R N -0.812 119.588 120.500 -0.167 0.000 2.105 97 R HA -0.143 4.201 4.340 0.006 0.000 0.239 97 R C 1.929 178.255 176.300 0.043 0.000 1.135 97 R CA 1.629 57.651 56.100 -0.130 0.000 0.967 97 R CB -0.464 29.677 30.300 -0.264 0.000 0.861 97 R HN 0.308 nan 8.270 nan 0.000 0.442 98 Y N -0.396 119.975 120.300 0.118 0.000 2.583 98 Y HA 0.164 4.714 4.550 0.000 0.000 0.293 98 Y C 1.604 177.579 175.900 0.125 0.000 1.157 98 Y CA 0.387 58.580 58.100 0.155 0.000 1.315 98 Y CB -0.362 38.272 38.460 0.289 0.000 1.021 98 Y HN 0.313 nan 8.280 nan 0.000 0.536 99 G N -0.674 108.275 108.800 0.249 0.000 2.165 99 G HA2 -0.275 3.689 3.960 0.006 0.000 0.226 99 G HA3 -0.275 3.689 3.960 0.006 0.000 0.226 99 G C -0.124 174.829 174.900 0.089 0.000 1.035 99 G CA -0.518 44.659 45.100 0.127 0.000 0.744 99 G HN 0.138 nan 8.290 nan 0.000 0.501 100 F N 0.592 120.570 119.950 0.047 0.000 2.444 100 F HA 0.311 4.840 4.527 0.003 0.000 0.331 100 F C 1.675 177.489 175.800 0.023 0.000 1.167 100 F CA 0.174 58.194 58.000 0.033 0.000 1.262 100 F CB 0.574 39.587 39.000 0.022 0.000 1.196 100 F HN 0.068 nan 8.300 nan 0.000 0.583 101 D N 0.775 121.268 120.400 0.154 0.000 2.289 101 D HA 0.227 4.871 4.640 0.006 0.000 0.207 101 D C 0.255 176.635 176.300 0.132 0.000 0.966 101 D CA 0.781 54.847 54.000 0.110 0.000 0.868 101 D CB 0.412 41.257 40.800 0.075 0.000 0.943 101 D HN 0.408 nan 8.370 nan 0.000 0.514 102 A N 0.113 123.040 122.820 0.178 0.000 2.566 102 A HA 0.514 4.837 4.320 0.006 0.000 0.290 102 A C -0.983 176.665 177.584 0.106 0.000 1.071 102 A CA -0.683 51.435 52.037 0.135 0.000 0.658 102 A CB 1.159 20.246 19.000 0.144 0.000 1.285 102 A HN -0.046 nan 8.150 nan 0.000 0.427 103 V N -1.947 118.004 119.914 0.061 0.000 3.113 103 V HA 1.017 5.140 4.120 0.006 0.000 0.316 103 V C -0.089 176.042 176.094 0.062 0.000 1.125 103 V CA -0.159 62.137 62.300 -0.007 0.000 1.026 103 V CB 1.490 33.287 31.823 -0.044 0.000 1.080 103 V HN 1.957 nan 8.190 nan 0.000 0.444 104 S N 0.170 115.894 115.700 0.040 0.000 2.547 104 S HA 0.882 5.355 4.470 0.006 0.000 0.270 104 S C -1.047 173.677 174.600 0.206 0.000 1.150 104 S CA 0.081 58.409 58.200 0.213 0.000 0.850 104 S CB 1.640 65.033 63.200 0.322 0.000 1.118 104 S HN 2.419 nan 8.310 nan 0.000 0.461 105 A N 2.340 125.425 122.820 0.443 0.000 2.465 105 A HA 0.679 5.002 4.320 0.006 0.000 0.292 105 A C -0.492 177.502 177.584 0.684 0.000 1.041 105 A CA -0.481 51.788 52.037 0.387 0.000 0.718 105 A CB 1.240 20.296 19.000 0.093 0.000 1.266 105 A HN 1.358 nan 8.150 nan 0.000 0.403 106 V N 2.818 123.261 119.914 0.882 0.000 2.963 106 V HA 0.472 4.595 4.120 0.006 0.000 0.306 106 V C 1.030 177.343 176.094 0.365 0.000 1.077 106 V CA 0.743 63.365 62.300 0.537 0.000 1.124 106 V CB 1.245 33.321 31.823 0.421 0.000 0.987 106 V HN 1.405 nan 8.190 nan 0.000 0.487 107 T N 6.167 120.888 114.554 0.278 0.000 2.867 107 T HA 0.213 4.567 4.350 0.006 0.000 0.297 107 T C -2.327 172.517 174.700 0.240 0.000 0.989 107 T CA -0.965 61.289 62.100 0.257 0.000 1.159 107 T CB 0.527 69.486 68.868 0.152 0.000 0.928 107 T HN 0.760 nan 8.240 nan 0.000 0.538 108 P HA 0.105 nan 4.420 nan 0.000 0.262 108 P C -0.399 177.026 177.300 0.207 0.000 1.182 108 P CA -0.123 62.897 63.100 -0.133 0.000 0.761 108 P CB 0.109 31.399 31.700 -0.683 0.000 0.795 109 F N 1.691 121.734 119.950 0.156 0.000 2.629 109 F HA 0.511 5.041 4.527 0.006 0.000 0.386 109 F C 1.664 177.544 175.800 0.134 0.000 1.135 109 F CA -1.329 56.742 58.000 0.119 0.000 1.116 109 F CB -0.425 38.561 39.000 -0.024 0.000 1.426 109 F HN 0.409 nan 8.300 nan 0.000 0.501 110 Y N -1.233 119.180 120.300 0.190 0.000 2.729 110 Y HA -0.389 4.165 4.550 0.007 0.000 0.483 110 Y C -0.428 175.328 175.900 -0.239 0.000 1.111 110 Y CA 1.728 59.777 58.100 -0.084 0.000 2.927 110 Y CB -1.708 36.603 38.460 -0.247 0.000 0.984 110 Y HN 0.526 nan 8.280 nan 0.000 0.571 111 Y N 3.331 123.592 120.300 -0.065 0.000 2.309 111 Y HA 0.427 4.981 4.550 0.006 0.000 0.327 111 Y C -1.940 173.497 175.900 -0.771 0.000 1.172 111 Y CA -2.573 55.260 58.100 -0.445 0.000 1.280 111 Y CB 0.056 38.159 38.460 -0.595 0.000 1.234 111 Y HN -0.049 nan 8.280 nan 0.000 0.512 112 P HA 0.184 nan 4.420 nan 0.000 0.281 112 P C -1.269 175.711 177.300 -0.532 0.000 1.252 112 P CA 0.091 62.993 63.100 -0.330 0.000 0.778 112 P CB 0.357 31.959 31.700 -0.162 0.000 0.895 113 F N 0.340 120.303 119.950 0.020 0.000 2.551 113 F HA 0.364 4.895 4.527 0.007 0.000 0.316 113 F C 0.942 176.747 175.800 0.008 0.000 1.089 113 F CA -0.699 57.232 58.000 -0.115 0.000 0.915 113 F CB 1.308 40.030 39.000 -0.463 0.000 1.186 113 F HN 0.182 nan 8.300 nan 0.000 0.456 114 S N 1.776 117.601 115.700 0.209 0.000 2.589 114 S HA 0.065 4.539 4.470 0.006 0.000 0.265 114 S C 0.890 175.702 174.600 0.354 0.000 1.342 114 S CA -0.378 57.961 58.200 0.232 0.000 1.005 114 S CB 0.328 63.620 63.200 0.153 0.000 0.909 114 S HN 0.605 nan 8.310 nan 0.000 0.555 115 F N 1.015 121.108 119.950 0.238 0.000 2.171 115 F HA -0.020 4.511 4.527 0.007 0.000 0.300 115 F C 2.382 178.310 175.800 0.213 0.000 1.090 115 F CA 1.886 60.045 58.000 0.266 0.000 1.293 115 F CB -0.549 38.541 39.000 0.150 0.000 1.013 115 F HN 0.940 nan 8.300 nan 0.000 0.486 116 E N 0.181 120.420 120.200 0.065 0.000 2.077 116 E HA -0.244 4.109 4.350 0.006 0.000 0.193 116 E C 2.008 178.558 176.600 -0.084 0.000 0.989 116 E CA 1.671 58.038 56.400 -0.055 0.000 0.800 116 E CB -0.182 29.538 29.700 0.034 0.000 0.746 116 E HN 0.601 nan 8.360 nan 0.000 0.452 117 E N -0.576 119.599 120.200 -0.043 0.000 2.150 117 E HA -0.179 4.174 4.350 0.006 0.000 0.193 117 E C 2.156 178.641 176.600 -0.191 0.000 0.985 117 E CA 0.733 57.062 56.400 -0.118 0.000 0.814 117 E CB -0.103 29.534 29.700 -0.105 0.000 0.752 117 E HN 0.425 nan 8.360 nan 0.000 0.466 118 H N -0.136 118.876 119.070 -0.096 0.000 2.357 118 H HA -0.066 4.494 4.556 0.006 0.000 0.301 118 H C 2.332 177.666 175.328 0.010 0.000 1.082 118 H CA 1.098 57.111 56.048 -0.059 0.000 1.342 118 H CB -0.232 29.558 29.762 0.047 0.000 1.389 118 H HN 0.272 nan 8.280 nan 0.000 0.511 119 C N 0.840 120.091 119.300 -0.081 0.000 2.446 119 C HA -0.095 4.368 4.460 0.006 0.000 0.277 119 C C 2.348 177.348 174.990 0.016 0.000 1.275 119 C CA 0.688 59.658 59.018 -0.080 0.000 1.727 119 C CB -0.491 27.071 27.740 -0.296 0.000 2.010 119 C HN 0.543 nan 8.230 nan 0.000 0.486 120 D N -0.689 119.692 120.400 -0.030 0.000 2.219 120 D HA -0.107 4.537 4.640 0.006 0.000 0.205 120 D C 1.724 178.007 176.300 -0.028 0.000 0.970 120 D CA 1.231 55.213 54.000 -0.031 0.000 0.851 120 D CB -0.559 40.210 40.800 -0.052 0.000 0.943 120 D HN 0.642 nan 8.370 nan 0.000 0.488 121 H N -0.316 118.663 119.070 -0.151 0.000 2.293 121 H HA -0.162 4.398 4.556 0.007 0.000 0.300 121 H C 1.686 176.897 175.328 -0.194 0.000 1.082 121 H CA 1.729 57.633 56.048 -0.240 0.000 1.308 121 H CB -0.323 29.216 29.762 -0.371 0.000 1.375 121 H HN 0.093 nan 8.280 nan 0.000 0.495 122 Y N 0.633 120.930 120.300 -0.006 0.000 2.181 122 Y HA -0.157 4.397 4.550 0.006 0.000 0.288 122 Y C 2.787 178.638 175.900 -0.081 0.000 1.146 122 Y CA 1.611 59.686 58.100 -0.043 0.000 1.164 122 Y CB -0.195 38.280 38.460 0.026 0.000 0.982 122 Y HN 0.163 nan 8.280 nan 0.000 0.515 123 R N -0.367 120.181 120.500 0.079 0.000 2.083 123 R HA -0.191 4.153 4.340 0.006 0.000 0.237 123 R C 2.522 178.801 176.300 -0.036 0.000 1.137 123 R CA 1.313 57.423 56.100 0.017 0.000 0.951 123 R CB -0.813 29.486 30.300 -0.000 0.000 0.851 123 R HN 0.334 nan 8.270 nan 0.000 0.434 124 A N 1.264 124.032 122.820 -0.086 0.000 1.933 124 A HA -0.145 4.178 4.320 0.006 0.000 0.218 124 A C 2.177 179.677 177.584 -0.140 0.000 1.175 124 A CA 1.287 53.253 52.037 -0.118 0.000 0.628 124 A CB -0.486 18.422 19.000 -0.153 0.000 0.814 124 A HN 0.199 nan 8.150 nan 0.000 0.444 125 I N -0.535 119.921 120.570 -0.189 0.000 2.202 125 I HA -0.221 3.953 4.170 0.006 0.000 0.242 125 I C 2.267 178.332 176.117 -0.087 0.000 1.091 125 I CA 1.154 62.346 61.300 -0.179 0.000 1.368 125 I CB -0.345 37.511 38.000 -0.241 0.000 1.058 125 I HN 0.275 nan 8.210 nan 0.000 0.410 126 I N 0.930 121.479 120.570 -0.035 0.000 2.264 126 I HA -0.343 3.831 4.170 0.006 0.000 0.248 126 I C 2.247 178.349 176.117 -0.025 0.000 1.111 126 I CA 1.682 62.978 61.300 -0.005 0.000 1.382 126 I CB -0.407 37.607 38.000 0.023 0.000 1.060 126 I HN 0.319 nan 8.210 nan 0.000 0.418 127 D N 0.467 120.844 120.400 -0.038 0.000 2.084 127 D HA -0.156 4.487 4.640 0.006 0.000 0.196 127 D C 2.209 178.479 176.300 -0.049 0.000 0.985 127 D CA 1.546 55.522 54.000 -0.040 0.000 0.826 127 D CB 0.058 40.832 40.800 -0.044 0.000 0.978 127 D HN 0.080 nan 8.370 nan 0.000 0.456 128 S N -0.444 115.215 115.700 -0.068 0.000 2.442 128 S HA -0.051 4.423 4.470 0.006 0.000 0.236 128 S C 1.941 176.497 174.600 -0.074 0.000 1.007 128 S CA 0.787 58.940 58.200 -0.077 0.000 0.965 128 S CB -0.295 62.846 63.200 -0.099 0.000 0.773 128 S HN 0.463 nan 8.310 nan 0.000 0.504 129 A N 1.163 123.944 122.820 -0.064 0.000 2.172 129 A HA 0.005 4.328 4.320 0.006 0.000 0.216 129 A C 0.906 178.469 177.584 -0.036 0.000 1.154 129 A CA 0.944 52.949 52.037 -0.053 0.000 0.701 129 A CB -0.556 18.425 19.000 -0.032 0.000 0.789 129 A HN 0.422 nan 8.150 nan 0.000 0.465 130 D N -2.866 117.513 120.400 -0.034 0.000 2.697 130 D HA -0.107 4.537 4.640 0.006 0.000 0.235 130 D C 0.985 177.278 176.300 -0.011 0.000 1.167 130 D CA 1.901 55.886 54.000 -0.025 0.000 0.656 130 D CB -1.391 39.390 40.800 -0.032 0.000 1.025 130 D HN 1.280 nan 8.370 nan 0.000 0.419 131 G N -1.147 107.650 108.800 -0.005 0.000 2.259 131 G HA2 -0.261 3.703 3.960 0.006 0.000 0.217 131 G HA3 -0.261 3.703 3.960 0.006 0.000 0.217 131 G C 0.451 175.361 174.900 0.016 0.000 1.001 131 G CA -0.025 45.078 45.100 0.005 0.000 0.627 131 G HN 0.541 nan 8.290 nan 0.000 0.501 132 L N 3.623 124.857 121.223 0.018 0.000 2.410 132 L HA 0.330 4.673 4.340 0.006 0.000 0.273 132 L C -1.241 175.652 176.870 0.038 0.000 1.152 132 L CA -1.606 53.255 54.840 0.035 0.000 0.855 132 L CB 0.392 42.475 42.059 0.040 0.000 1.129 132 L HN 0.102 nan 8.230 nan 0.000 0.463 133 P HA 0.038 nan 4.420 nan 0.000 0.269 133 P C -0.726 176.616 177.300 0.070 0.000 1.209 133 P CA -0.482 62.650 63.100 0.053 0.000 0.776 133 P CB 1.036 32.770 31.700 0.057 0.000 0.876 134 M N 3.349 122.991 119.600 0.071 0.000 2.300 134 M HA 0.308 4.792 4.480 0.006 0.000 0.348 134 M C -1.412 174.959 176.300 0.118 0.000 1.151 134 M CA -0.501 54.860 55.300 0.102 0.000 1.046 134 M CB 1.076 33.742 32.600 0.110 0.000 1.647 134 M HN 0.009 nan 8.290 nan 0.000 0.451 135 V N 6.276 126.297 119.914 0.178 0.000 2.311 135 V HA 0.339 4.463 4.120 0.006 0.000 0.275 135 V C -0.379 175.860 176.094 0.241 0.000 1.022 135 V CA -0.911 61.517 62.300 0.213 0.000 0.830 135 V CB 0.889 32.893 31.823 0.302 0.000 1.012 135 V HN 0.738 nan 8.190 nan 0.000 0.452 136 V N 5.571 125.563 119.914 0.130 0.000 2.585 136 V HA 0.043 4.167 4.120 0.006 0.000 0.296 136 V C -0.205 176.066 176.094 0.294 0.000 1.035 136 V CA -0.038 62.320 62.300 0.097 0.000 1.084 136 V CB 0.322 32.057 31.823 -0.145 0.000 0.953 136 V HN 0.718 nan 8.190 nan 0.000 0.483 137 Y N 6.013 126.474 120.300 0.268 0.000 2.402 137 Y HA 0.345 4.898 4.550 0.006 0.000 0.332 137 Y C 0.187 176.197 175.900 0.183 0.000 0.960 137 Y CA -1.701 56.541 58.100 0.236 0.000 1.228 137 Y CB 0.843 39.513 38.460 0.349 0.000 1.120 137 Y HN 0.753 nan 8.280 nan 0.000 0.491 138 N N 6.316 125.184 118.700 0.280 0.000 2.457 138 N HA 0.383 5.126 4.740 0.006 0.000 0.250 138 N C -1.379 174.104 175.510 -0.044 0.000 0.982 138 N CA -0.257 52.831 53.050 0.064 0.000 0.941 138 N CB 0.571 39.097 38.487 0.065 0.000 1.120 138 N HN 0.575 nan 8.380 nan 0.000 0.505 139 I N 7.187 127.646 120.570 -0.186 0.000 2.901 139 I HA 0.333 4.506 4.170 0.006 0.000 0.289 139 I C -2.130 173.909 176.117 -0.130 0.000 1.553 139 I CA -2.373 58.806 61.300 -0.201 0.000 0.829 139 I CB 1.163 38.932 38.000 -0.384 0.000 1.840 139 I HN 0.442 nan 8.210 nan 0.000 0.606 140 P HA -0.220 nan 4.420 nan 0.000 0.216 140 P C 1.483 178.770 177.300 -0.022 0.000 1.150 140 P CA 2.001 65.084 63.100 -0.027 0.000 0.843 140 P CB 0.165 31.865 31.700 0.000 0.000 0.787 141 A N -0.121 122.704 122.820 0.009 0.000 1.948 141 A HA -0.164 4.159 4.320 0.006 0.000 0.220 141 A C 2.409 179.973 177.584 -0.034 0.000 1.177 141 A CA 1.748 53.795 52.037 0.017 0.000 0.636 141 A CB -1.356 17.701 19.000 0.094 0.000 0.815 141 A HN 0.193 nan 8.150 nan 0.000 0.449 142 L N -0.930 120.248 121.223 -0.075 0.000 2.286 142 L HA -0.022 4.321 4.340 0.006 0.000 0.203 142 L C 2.916 179.662 176.870 -0.206 0.000 1.068 142 L CA 1.088 55.848 54.840 -0.133 0.000 0.811 142 L CB -0.470 41.506 42.059 -0.139 0.000 0.989 142 L HN 0.550 nan 8.230 nan 0.000 0.467 143 S N -0.055 115.532 115.700 -0.188 0.000 2.383 143 S HA -0.036 4.438 4.470 0.006 0.000 0.227 143 S C 1.718 176.301 174.600 -0.028 0.000 1.026 143 S CA 1.050 59.168 58.200 -0.137 0.000 0.981 143 S CB -0.103 63.067 63.200 -0.049 0.000 0.818 143 S HN 0.547 nan 8.310 nan 0.000 0.472 144 G N -0.032 108.748 108.800 -0.033 0.000 2.175 144 G HA2 -0.216 3.747 3.960 0.006 0.000 0.244 144 G HA3 -0.216 3.747 3.960 0.006 0.000 0.244 144 G C 0.028 174.937 174.900 0.015 0.000 0.982 144 G CA 0.036 45.128 45.100 -0.013 0.000 0.641 144 G HN 0.849 nan 8.290 nan 0.000 0.527 145 V N 2.322 122.255 119.914 0.031 0.000 2.364 145 V HA 0.468 4.591 4.120 0.006 0.000 0.272 145 V C 0.549 176.644 176.094 0.002 0.000 1.036 145 V CA 0.038 62.360 62.300 0.036 0.000 0.880 145 V CB 1.255 33.101 31.823 0.039 0.000 0.991 145 V HN 0.489 nan 8.190 nan 0.000 0.460 146 K N 6.195 126.596 120.400 0.003 0.000 2.334 146 K HA 0.674 4.997 4.320 0.006 0.000 0.265 146 K C -1.023 175.564 176.600 -0.022 0.000 1.039 146 K CA -0.596 55.686 56.287 -0.008 0.000 0.920 146 K CB 1.178 33.676 32.500 -0.004 0.000 1.160 146 K HN 0.446 nan 8.250 nan 0.000 0.451 147 L N 2.369 123.572 121.223 -0.034 0.000 2.399 147 L HA 0.306 4.649 4.340 0.006 0.000 0.266 147 L C 0.940 177.760 176.870 -0.083 0.000 1.114 147 L CA -0.650 54.150 54.840 -0.067 0.000 0.804 147 L CB 1.423 43.453 42.059 -0.047 0.000 1.146 147 L HN 0.781 nan 8.230 nan 0.000 0.451 148 T N -1.533 112.939 114.554 -0.137 0.000 2.862 148 T HA 0.222 4.575 4.350 0.006 0.000 0.276 148 T C 0.807 175.436 174.700 -0.119 0.000 0.974 148 T CA -0.724 61.304 62.100 -0.120 0.000 0.966 148 T CB 1.078 69.862 68.868 -0.139 0.000 1.072 148 T HN 0.452 nan 8.240 nan 0.000 0.538 149 L N 0.547 121.709 121.223 -0.102 0.000 2.046 149 L HA 0.020 4.364 4.340 0.006 0.000 0.208 149 L C 1.949 178.773 176.870 -0.076 0.000 1.077 149 L CA 1.975 56.763 54.840 -0.087 0.000 0.747 149 L CB -1.212 40.784 42.059 -0.105 0.000 0.896 149 L HN 0.711 nan 8.230 nan 0.000 0.432 150 D N -0.665 119.675 120.400 -0.100 0.000 2.123 150 D HA -0.216 4.427 4.640 0.006 0.000 0.196 150 D C 2.219 178.438 176.300 -0.136 0.000 0.992 150 D CA 1.485 55.428 54.000 -0.094 0.000 0.833 150 D CB -0.118 40.619 40.800 -0.106 0.000 0.954 150 D HN 0.539 nan 8.370 nan 0.000 0.455 151 Q N -0.116 119.503 119.800 -0.300 0.000 2.079 151 Q HA -0.053 4.291 4.340 0.006 0.000 0.200 151 Q C 2.488 178.446 176.000 -0.070 0.000 0.974 151 Q CA 0.701 56.172 55.803 -0.553 0.000 0.840 151 Q CB -0.019 28.086 28.738 -1.056 0.000 0.898 151 Q HN 0.352 nan 8.270 nan 0.000 0.430 152 I N 1.267 121.805 120.570 -0.054 0.000 2.286 152 I HA -0.277 3.897 4.170 0.006 0.000 0.248 152 I C 1.835 177.969 176.117 0.029 0.000 1.115 152 I CA 0.696 62.001 61.300 0.009 0.000 1.392 152 I CB -0.320 37.673 38.000 -0.013 0.000 1.065 152 I HN 0.239 nan 8.210 nan 0.000 0.418 153 N N 0.376 119.113 118.700 0.062 0.000 2.142 153 N HA -0.124 4.619 4.740 0.006 0.000 0.186 153 N C 1.874 177.453 175.510 0.114 0.000 1.023 153 N CA 1.694 54.836 53.050 0.153 0.000 0.852 153 N CB -0.478 38.108 38.487 0.165 0.000 0.998 153 N HN 0.284 nan 8.380 nan 0.000 0.424 154 T N 2.000 116.635 114.554 0.135 0.000 2.746 154 T HA 0.007 4.361 4.350 0.006 0.000 0.267 154 T C 2.147 176.929 174.700 0.136 0.000 1.039 154 T CA 0.599 62.809 62.100 0.183 0.000 1.142 154 T CB -0.168 68.910 68.868 0.349 0.000 0.866 154 T HN 0.128 nan 8.240 nan 0.000 0.444 155 L N 1.336 122.645 121.223 0.144 0.000 1.994 155 L HA -0.070 4.274 4.340 0.006 0.000 0.208 155 L C 2.725 179.531 176.870 -0.107 0.000 1.071 155 L CA 1.174 56.004 54.840 -0.016 0.000 0.745 155 L CB -0.784 41.239 42.059 -0.060 0.000 0.892 155 L HN 0.251 nan 8.230 nan 0.000 0.431 156 V N -3.367 116.472 119.914 -0.124 0.000 3.241 156 V HA -0.100 4.024 4.120 0.006 0.000 0.269 156 V C 1.869 177.866 176.094 -0.161 0.000 1.151 156 V CA 1.663 63.847 62.300 -0.193 0.000 1.158 156 V CB -1.220 30.398 31.823 -0.342 0.000 0.764 156 V HN 0.616 nan 8.190 nan 0.000 0.508 157 T N -2.511 111.998 114.554 -0.075 0.000 3.054 157 T HA 0.408 4.762 4.350 0.006 0.000 0.255 157 T C 0.487 175.184 174.700 -0.004 0.000 1.035 157 T CA -0.294 61.796 62.100 -0.016 0.000 0.941 157 T CB -0.318 68.583 68.868 0.056 0.000 1.026 157 T HN 0.405 nan 8.240 nan 0.000 0.533 158 L N 2.200 123.410 121.223 -0.020 0.000 2.461 158 L HA 0.312 4.656 4.340 0.006 0.000 0.272 158 L C -2.210 174.655 176.870 -0.008 0.000 1.197 158 L CA -2.125 52.709 54.840 -0.011 0.000 0.836 158 L CB 0.181 42.226 42.059 -0.024 0.000 1.105 158 L HN -0.017 nan 8.230 nan 0.000 0.477 159 P HA 0.105 nan 4.420 nan 0.000 0.267 159 P C 0.578 177.881 177.300 0.005 0.000 1.205 159 P CA 0.531 63.633 63.100 0.003 0.000 0.765 159 P CB 0.904 32.608 31.700 0.006 0.000 0.828 160 G N 1.480 110.283 108.800 0.005 0.000 2.195 160 G HA2 -0.195 3.768 3.960 0.006 0.000 0.224 160 G HA3 -0.195 3.768 3.960 0.006 0.000 0.224 160 G C 0.002 174.911 174.900 0.014 0.000 0.990 160 G CA -0.325 44.782 45.100 0.012 0.000 0.639 160 G HN 0.515 nan 8.290 nan 0.000 0.514 161 V N 1.445 121.357 119.914 -0.002 0.000 2.432 161 V HA 0.597 4.721 4.120 0.006 0.000 0.271 161 V C 1.396 177.482 176.094 -0.014 0.000 1.046 161 V CA 0.947 63.239 62.300 -0.014 0.000 0.945 161 V CB 1.332 33.120 31.823 -0.059 0.000 0.992 161 V HN 0.670 nan 8.190 nan 0.000 0.471 162 G N 3.134 111.938 108.800 0.007 0.000 3.228 162 G HA2 0.659 4.622 3.960 0.006 0.000 0.245 162 G HA3 0.659 4.622 3.960 0.006 0.000 0.245 162 G C 0.153 175.046 174.900 -0.012 0.000 1.051 162 G CA 0.694 45.796 45.100 0.003 0.000 0.809 162 G HN 1.060 nan 8.290 nan 0.000 0.531 163 A N -0.720 122.094 122.820 -0.011 0.000 2.544 163 A HA 0.671 4.995 4.320 0.006 0.000 0.291 163 A C -2.467 175.112 177.584 -0.009 0.000 1.055 163 A CA -0.585 51.423 52.037 -0.048 0.000 0.651 163 A CB 1.065 20.058 19.000 -0.012 0.000 1.296 163 A HN 0.809 nan 8.150 nan 0.000 0.431 164 L N 0.254 121.455 121.223 -0.037 0.000 2.438 164 L HA 0.691 5.035 4.340 0.006 0.000 0.270 164 L C -0.452 176.495 176.870 0.128 0.000 0.972 164 L CA -0.239 54.620 54.840 0.032 0.000 0.831 164 L CB 1.789 43.827 42.059 -0.035 0.000 1.273 164 L HN 0.698 nan 8.230 nan 0.000 0.405 165 K N 3.669 124.183 120.400 0.190 0.000 2.266 165 K HA 0.309 4.632 4.320 0.006 0.000 0.274 165 K C -0.607 176.069 176.600 0.127 0.000 1.090 165 K CA -0.474 55.907 56.287 0.157 0.000 0.925 165 K CB 0.752 33.210 32.500 -0.070 0.000 1.225 165 K HN 0.689 nan 8.250 nan 0.000 0.458 166 Q N 3.031 122.879 119.800 0.079 0.000 2.553 166 Q HA 0.099 4.443 4.340 0.006 0.000 0.221 166 Q C -1.068 174.916 176.000 -0.027 0.000 1.219 166 Q CA 0.054 55.881 55.803 0.041 0.000 0.955 166 Q CB 0.522 29.282 28.738 0.035 0.000 1.399 166 Q HN 0.425 nan 8.270 nan 0.000 0.551 167 T N 2.042 116.553 114.554 -0.073 0.000 3.766 167 T HA 0.353 4.707 4.350 0.006 0.000 0.327 167 T C -0.647 173.855 174.700 -0.329 0.000 1.595 167 T CA -0.250 61.639 62.100 -0.351 0.000 1.204 167 T CB -0.168 68.522 68.868 -0.297 0.000 1.245 167 T HN 0.404 nan 8.240 nan 0.000 0.875 168 S N 0.369 116.028 115.700 -0.069 0.000 2.546 168 S HA 0.616 5.090 4.470 0.006 0.000 0.274 168 S C 1.023 175.866 174.600 0.405 0.000 1.121 168 S CA -0.543 57.804 58.200 0.245 0.000 0.887 168 S CB 1.556 64.827 63.200 0.118 0.000 1.094 168 S HN 0.434 nan 8.310 nan 0.000 0.474 169 G N 1.354 110.384 108.800 0.385 0.000 3.042 169 G HA2 0.112 4.076 3.960 0.006 0.000 0.212 169 G HA3 0.112 4.076 3.960 0.006 0.000 0.212 169 G C 0.118 175.097 174.900 0.131 0.000 1.166 169 G CA -0.107 45.119 45.100 0.209 0.000 0.767 169 G HN 0.701 nan 8.290 nan 0.000 0.546 170 D N 1.149 121.625 120.400 0.128 0.000 2.383 170 D HA 0.112 4.756 4.640 0.006 0.000 0.245 170 D C 1.392 177.757 176.300 0.108 0.000 1.263 170 D CA -0.279 53.785 54.000 0.107 0.000 0.936 170 D CB 0.401 41.254 40.800 0.089 0.000 1.053 170 D HN 0.080 nan 8.370 nan 0.000 0.507 171 L N 3.672 124.964 121.223 0.116 0.000 2.599 171 L HA -0.079 4.264 4.340 0.006 0.000 0.230 171 L C 1.516 178.477 176.870 0.152 0.000 1.141 171 L CA 0.083 54.989 54.840 0.109 0.000 0.877 171 L CB -0.317 41.795 42.059 0.089 0.000 1.009 171 L HN 0.453 nan 8.230 nan 0.000 0.447 172 Y N 1.239 121.552 120.300 0.021 0.000 2.206 172 Y HA -0.219 4.335 4.550 0.006 0.000 0.292 172 Y C 2.578 178.487 175.900 0.015 0.000 1.123 172 Y CA 1.545 59.653 58.100 0.014 0.000 1.142 172 Y CB -0.370 38.096 38.460 0.010 0.000 1.006 172 Y HN 0.175 nan 8.280 nan 0.000 0.518 173 Q N -0.435 119.306 119.800 -0.099 0.000 2.124 173 Q HA -0.227 4.117 4.340 0.006 0.000 0.202 173 Q C 2.259 178.209 176.000 -0.083 0.000 0.977 173 Q CA 1.863 57.548 55.803 -0.196 0.000 0.850 173 Q CB -0.197 28.476 28.738 -0.108 0.000 0.901 173 Q HN 0.536 nan 8.270 nan 0.000 0.429 174 M N 0.824 120.420 119.600 -0.006 0.000 2.108 174 M HA -0.192 4.292 4.480 0.006 0.000 0.261 174 M C 1.880 178.183 176.300 0.005 0.000 1.066 174 M CA 1.745 57.052 55.300 0.011 0.000 1.107 174 M CB -0.237 32.384 32.600 0.036 0.000 1.356 174 M HN 0.188 nan 8.290 nan 0.000 0.406 175 E N -0.172 120.040 120.200 0.020 0.000 2.106 175 E HA -0.215 4.139 4.350 0.006 0.000 0.192 175 E C 1.883 178.479 176.600 -0.007 0.000 0.984 175 E CA 1.499 57.916 56.400 0.029 0.000 0.806 175 E CB -0.202 29.551 29.700 0.088 0.000 0.750 175 E HN 0.745 nan 8.360 nan 0.000 0.458 176 Q N -0.085 119.672 119.800 -0.072 0.000 2.167 176 Q HA -0.052 4.292 4.340 0.006 0.000 0.202 176 Q C 2.403 178.366 176.000 -0.061 0.000 0.970 176 Q CA 1.108 56.844 55.803 -0.111 0.000 0.855 176 Q CB 0.045 28.629 28.738 -0.257 0.000 0.911 176 Q HN 0.349 nan 8.270 nan 0.000 0.438 177 I N 0.273 120.829 120.570 -0.023 0.000 2.233 177 I HA -0.235 3.939 4.170 0.006 0.000 0.243 177 I C 2.495 178.663 176.117 0.085 0.000 1.093 177 I CA 0.819 62.159 61.300 0.066 0.000 1.380 177 I CB -0.114 37.919 38.000 0.054 0.000 1.067 177 I HN 0.087 nan 8.210 nan 0.000 0.413 178 R N 1.629 122.148 120.500 0.033 0.000 2.096 178 R HA -0.190 4.154 4.340 0.006 0.000 0.235 178 R C 2.263 178.564 176.300 0.002 0.000 1.127 178 R CA 1.666 57.780 56.100 0.025 0.000 0.968 178 R CB -0.578 29.726 30.300 0.007 0.000 0.861 178 R HN 0.191 nan 8.270 nan 0.000 0.440 179 R N -0.056 120.432 120.500 -0.020 0.000 2.081 179 R HA -0.132 4.212 4.340 0.006 0.000 0.235 179 R C 1.948 178.191 176.300 -0.094 0.000 1.131 179 R CA 1.939 58.015 56.100 -0.041 0.000 0.960 179 R CB -0.296 29.984 30.300 -0.033 0.000 0.856 179 R HN 0.294 nan 8.270 nan 0.000 0.436 180 E N -0.395 119.708 120.200 -0.161 0.000 2.216 180 E HA -0.094 4.259 4.350 0.006 0.000 0.192 180 E C -0.369 175.877 176.600 -0.591 0.000 0.988 180 E CA 0.958 57.132 56.400 -0.377 0.000 0.834 180 E CB 0.319 29.733 29.700 -0.476 0.000 0.772 180 E HN 0.443 nan 8.360 nan 0.000 0.479 181 H N -0.762 118.292 119.070 -0.026 0.000 2.569 181 H HA 0.201 4.761 4.556 0.007 0.000 0.247 181 H C -2.090 173.222 175.328 -0.027 0.000 1.346 181 H CA -1.857 54.176 56.048 -0.026 0.000 1.502 181 H CB 1.376 31.120 29.762 -0.030 0.000 1.512 181 H HN 0.095 nan 8.280 nan 0.000 0.502 182 P HA -0.153 nan 4.420 nan 0.000 0.216 182 P C 0.819 178.132 177.300 0.022 0.000 1.150 182 P CA 1.332 64.445 63.100 0.020 0.000 0.843 182 P CB 0.485 32.187 31.700 0.004 0.000 0.787 183 D N -1.665 118.753 120.400 0.031 0.000 2.349 183 D HA 0.065 4.709 4.640 0.006 0.000 0.214 183 D C 0.636 176.934 176.300 -0.004 0.000 1.063 183 D CA -0.160 53.848 54.000 0.012 0.000 0.847 183 D CB -0.159 40.649 40.800 0.013 0.000 0.933 183 D HN 0.126 nan 8.370 nan 0.000 0.513 184 L N 1.751 122.978 121.223 0.006 0.000 2.499 184 L HA 0.017 4.360 4.340 0.006 0.000 0.273 184 L C -0.192 176.619 176.870 -0.099 0.000 1.195 184 L CA -0.040 54.772 54.840 -0.046 0.000 0.882 184 L CB 0.943 42.974 42.059 -0.047 0.000 1.133 184 L HN -0.280 nan 8.230 nan 0.000 0.483 185 V N 7.093 126.915 119.914 -0.154 0.000 2.415 185 V HA 0.114 4.238 4.120 0.006 0.000 0.267 185 V C 0.026 175.895 176.094 -0.376 0.000 1.042 185 V CA -0.136 61.998 62.300 -0.277 0.000 1.000 185 V CB 0.641 32.277 31.823 -0.312 0.000 1.015 185 V HN 0.578 nan 8.190 nan 0.000 0.478 186 L N 7.938 128.961 121.223 -0.334 0.000 2.345 186 L HA 0.525 4.869 4.340 0.006 0.000 0.274 186 L C -0.899 175.853 176.870 -0.196 0.000 0.999 186 L CA -0.267 54.432 54.840 -0.236 0.000 0.849 186 L CB 1.024 43.021 42.059 -0.103 0.000 1.220 186 L HN 0.496 nan 8.230 nan 0.000 0.422 187 Y N 2.994 123.292 120.300 -0.003 0.000 2.365 187 Y HA 0.305 4.858 4.550 0.006 0.000 0.340 187 Y C 0.779 176.680 175.900 0.000 0.000 1.016 187 Y CA -0.468 57.635 58.100 0.003 0.000 1.196 187 Y CB 0.463 38.895 38.460 -0.047 0.000 1.167 187 Y HN 0.649 nan 8.280 nan 0.000 0.509 188 N N 1.479 120.302 118.700 0.206 0.000 2.483 188 N HA 0.144 4.888 4.740 0.006 0.000 0.264 188 N C 1.005 176.591 175.510 0.125 0.000 1.197 188 N CA 0.543 53.684 53.050 0.152 0.000 0.927 188 N CB 0.900 39.487 38.487 0.167 0.000 1.065 188 N HN 0.869 nan 8.380 nan 0.000 0.461 189 G N 2.023 110.829 108.800 0.011 0.000 2.719 189 G HA2 -0.024 3.940 3.960 0.006 0.000 0.211 189 G HA3 -0.024 3.940 3.960 0.006 0.000 0.211 189 G C -0.466 174.311 174.900 -0.204 0.000 1.140 189 G CA 0.161 45.162 45.100 -0.164 0.000 0.790 189 G HN 0.545 nan 8.290 nan 0.000 0.529 190 Y N 2.108 122.455 120.300 0.078 0.000 2.491 190 Y HA 0.291 4.845 4.550 0.007 0.000 0.334 190 Y C 0.665 176.678 175.900 0.188 0.000 0.969 190 Y CA -1.860 56.294 58.100 0.090 0.000 1.241 190 Y CB 1.233 39.742 38.460 0.082 0.000 1.105 190 Y HN -0.003 nan 8.280 nan 0.000 0.503 191 D N 0.991 121.598 120.400 0.345 0.000 2.149 191 D HA -0.246 4.397 4.640 0.006 0.000 0.194 191 D C 1.766 178.345 176.300 0.465 0.000 1.001 191 D CA 1.687 55.903 54.000 0.360 0.000 0.849 191 D CB 0.038 41.035 40.800 0.328 0.000 0.939 191 D HN 0.704 nan 8.370 nan 0.000 0.449 192 E N 1.129 121.571 120.200 0.402 0.000 2.463 192 E HA -0.155 4.198 4.350 0.006 0.000 0.201 192 E C 1.709 178.461 176.600 0.253 0.000 1.045 192 E CA 0.584 57.164 56.400 0.301 0.000 0.872 192 E CB -0.478 29.363 29.700 0.235 0.000 0.797 192 E HN 0.583 nan 8.360 nan 0.000 0.538 193 I N -4.749 116.000 120.570 0.298 0.000 3.994 193 I HA 0.283 4.457 4.170 0.006 0.000 0.323 193 I C 1.204 177.483 176.117 0.271 0.000 1.501 193 I CA -0.759 60.681 61.300 0.233 0.000 1.112 193 I CB -0.223 37.880 38.000 0.173 0.000 1.254 193 I HN -0.247 nan 8.210 nan 0.000 0.495 194 F N 3.187 123.269 119.950 0.220 0.000 2.045 194 F HA -0.349 4.182 4.527 0.006 0.000 0.297 194 F C 2.496 178.393 175.800 0.161 0.000 1.114 194 F CA 2.729 60.861 58.000 0.220 0.000 1.207 194 F CB -0.267 38.947 39.000 0.357 0.000 0.964 194 F HN 0.257 nan 8.300 nan 0.000 0.486 195 A N -0.832 122.099 122.820 0.186 0.000 1.883 195 A HA -0.210 4.114 4.320 0.006 0.000 0.217 195 A C 2.362 179.931 177.584 -0.025 0.000 1.186 195 A CA 2.288 54.348 52.037 0.039 0.000 0.624 195 A CB -1.345 17.722 19.000 0.112 0.000 0.822 195 A HN 0.466 nan 8.150 nan 0.000 0.444 196 S N -0.571 115.146 115.700 0.029 0.000 2.402 196 S HA -0.022 4.452 4.470 0.006 0.000 0.229 196 S C 2.031 176.629 174.600 -0.003 0.000 1.021 196 S CA 0.968 59.181 58.200 0.021 0.000 0.974 196 S CB -0.550 62.681 63.200 0.051 0.000 0.800 196 S HN 0.783 nan 8.310 nan 0.000 0.484 197 G N 1.608 110.398 108.800 -0.016 0.000 2.422 197 G HA2 -0.104 3.860 3.960 0.006 0.000 0.218 197 G HA3 -0.104 3.860 3.960 0.006 0.000 0.218 197 G C 1.321 176.158 174.900 -0.104 0.000 1.146 197 G CA 0.460 45.541 45.100 -0.033 0.000 0.769 197 G HN 0.419 nan 8.290 nan 0.000 0.547 198 L N -0.429 120.664 121.223 -0.216 0.000 2.056 198 L HA 0.012 4.356 4.340 0.006 0.000 0.207 198 L C 2.673 179.483 176.870 -0.100 0.000 1.078 198 L CA 0.429 55.142 54.840 -0.210 0.000 0.749 198 L CB -0.420 41.449 42.059 -0.315 0.000 0.901 198 L HN 0.213 nan 8.230 nan 0.000 0.433 199 L N 0.424 121.604 121.223 -0.072 0.000 2.079 199 L HA -0.155 4.188 4.340 0.006 0.000 0.210 199 L C 2.516 179.377 176.870 -0.015 0.000 1.081 199 L CA 1.994 56.815 54.840 -0.031 0.000 0.752 199 L CB -0.687 41.364 42.059 -0.014 0.000 0.896 199 L HN 0.153 nan 8.230 nan 0.000 0.433 200 A N -1.791 121.023 122.820 -0.011 0.000 2.066 200 A HA 0.339 4.663 4.320 0.006 0.000 0.218 200 A C 1.905 179.491 177.584 0.004 0.000 1.157 200 A CA 1.223 53.266 52.037 0.011 0.000 0.670 200 A CB -0.494 18.523 19.000 0.028 0.000 0.804 200 A HN 0.687 nan 8.150 nan 0.000 0.453 201 G N -2.718 106.072 108.800 -0.016 0.000 3.259 201 G HA2 0.309 4.272 3.960 0.006 0.000 0.217 201 G HA3 0.309 4.272 3.960 0.006 0.000 0.217 201 G C 0.446 175.327 174.900 -0.032 0.000 0.993 201 G CA 0.045 45.135 45.100 -0.017 0.000 0.836 201 G HN 1.232 nan 8.290 nan 0.000 0.514 202 A N 1.307 124.101 122.820 -0.044 0.000 2.483 202 A HA 0.478 4.801 4.320 0.006 0.000 0.238 202 A C 0.933 178.478 177.584 -0.065 0.000 1.070 202 A CA 1.167 53.172 52.037 -0.053 0.000 0.770 202 A CB 0.216 19.185 19.000 -0.051 0.000 1.008 202 A HN 0.679 nan 8.150 nan 0.000 0.497 203 D N 0.372 120.740 120.400 -0.053 0.000 2.462 203 D HA 0.437 5.081 4.640 0.006 0.000 0.221 203 D C 0.397 176.712 176.300 0.025 0.000 1.173 203 D CA 0.569 54.550 54.000 -0.031 0.000 0.831 203 D CB -0.015 40.761 40.800 -0.040 0.000 1.001 203 D HN 0.886 nan 8.370 nan 0.000 0.499 204 G N -1.705 107.141 108.800 0.076 0.000 2.348 204 G HA2 0.571 4.534 3.960 0.006 0.000 0.296 204 G HA3 0.571 4.534 3.960 0.006 0.000 0.296 204 G C -1.122 174.036 174.900 0.430 0.000 1.258 204 G CA -0.321 44.938 45.100 0.266 0.000 0.868 204 G HN 0.583 nan 8.290 nan 0.000 0.488 205 G N -1.237 107.909 108.800 0.577 0.000 2.632 205 G HA2 0.616 4.580 3.960 0.006 0.000 0.292 205 G HA3 0.616 4.580 3.960 0.006 0.000 0.292 205 G C -1.839 173.219 174.900 0.263 0.000 1.465 205 G CA -0.572 44.848 45.100 0.535 0.000 0.824 205 G HN 0.793 nan 8.290 nan 0.000 0.509 206 I N 0.693 121.201 120.570 -0.103 0.000 2.478 206 I HA 0.698 4.872 4.170 0.006 0.000 0.287 206 I C 0.252 175.878 176.117 -0.818 0.000 1.042 206 I CA -0.595 60.383 61.300 -0.535 0.000 1.067 206 I CB 2.365 39.898 38.000 -0.778 0.000 1.233 206 I HN 0.836 nan 8.210 nan 0.000 0.431 207 G N 2.563 110.461 108.800 -1.503 0.000 2.720 207 G HA2 0.345 4.308 3.960 0.006 0.000 0.295 207 G HA3 0.345 4.308 3.960 0.006 0.000 0.295 207 G C -0.016 174.394 174.900 -0.817 0.000 1.437 207 G CA -0.308 44.053 45.100 -1.232 0.000 0.886 207 G HN 0.483 nan 8.290 nan 0.000 0.509 208 S N -0.001 115.548 115.700 -0.252 0.000 2.368 208 S HA -0.161 4.312 4.470 0.006 0.000 0.225 208 S C 2.723 177.412 174.600 0.149 0.000 1.030 208 S CA 2.173 60.411 58.200 0.064 0.000 0.999 208 S CB -0.307 63.159 63.200 0.443 0.000 0.844 208 S HN 1.104 nan 8.310 nan 0.000 0.459 209 T N -0.766 113.921 114.554 0.222 0.000 3.098 209 T HA -0.030 4.324 4.350 0.006 0.000 0.266 209 T C 1.292 176.169 174.700 0.295 0.000 1.145 209 T CA 0.568 62.812 62.100 0.240 0.000 1.092 209 T CB -0.537 68.498 68.868 0.277 0.000 0.908 209 T HN 0.316 nan 8.240 nan 0.000 0.526 210 Y N 2.344 122.623 120.300 -0.035 0.000 2.421 210 Y HA 0.080 4.634 4.550 0.006 0.000 0.292 210 Y C 2.396 178.297 175.900 0.001 0.000 1.136 210 Y CA -0.523 57.543 58.100 -0.056 0.000 1.255 210 Y CB -1.044 37.333 38.460 -0.138 0.000 0.991 210 Y HN 0.345 nan 8.280 nan 0.000 0.552 211 N N 0.692 119.513 118.700 0.201 0.000 2.205 211 N HA -0.139 4.605 4.740 0.006 0.000 0.186 211 N C 1.687 177.366 175.510 0.283 0.000 1.015 211 N CA 1.899 55.075 53.050 0.209 0.000 0.862 211 N CB -0.144 38.443 38.487 0.166 0.000 0.986 211 N HN 0.566 nan 8.380 nan 0.000 0.429 212 I N -2.656 118.027 120.570 0.189 0.000 4.139 212 I HA 0.264 4.437 4.170 0.006 0.000 0.335 212 I C 0.923 176.997 176.117 -0.072 0.000 1.327 212 I CA 0.114 61.532 61.300 0.198 0.000 1.112 212 I CB 0.248 38.329 38.000 0.134 0.000 1.058 212 I HN -0.097 nan 8.210 nan 0.000 0.396 213 M N -0.642 118.750 119.600 -0.347 0.000 4.919 213 M HA 0.510 4.994 4.480 0.006 0.000 0.591 213 M C 0.732 176.493 176.300 -0.898 0.000 2.207 213 M CA -0.121 54.482 55.300 -1.162 0.000 0.471 213 M CB -0.106 31.993 32.600 -0.836 0.000 1.465 213 M HN -0.073 nan 8.290 nan 0.000 0.636 214 G N 1.563 110.124 108.800 -0.399 0.000 2.450 214 G HA2 -0.223 3.741 3.960 0.006 0.000 0.220 214 G HA3 -0.223 3.741 3.960 0.006 0.000 0.220 214 G C 0.887 175.654 174.900 -0.220 0.000 1.130 214 G CA 1.405 46.389 45.100 -0.194 0.000 0.760 214 G HN 0.958 nan 8.290 nan 0.000 0.557 215 W N 0.789 122.038 121.300 -0.084 0.000 2.421 215 W HA 0.114 4.777 4.660 0.006 0.000 0.270 215 W C 2.225 178.664 176.519 -0.134 0.000 1.233 215 W CA 0.463 57.749 57.345 -0.097 0.000 1.226 215 W CB -0.259 29.152 29.460 -0.083 0.000 1.121 215 W HN 0.035 nan 8.180 nan 0.000 0.579 216 R N -0.458 119.631 120.500 -0.685 0.000 2.075 216 R HA -0.133 4.211 4.340 0.006 0.000 0.232 216 R C 2.059 178.053 176.300 -0.511 0.000 1.126 216 R CA 1.859 57.623 56.100 -0.560 0.000 0.963 216 R CB -0.880 28.936 30.300 -0.807 0.000 0.858 216 R HN 0.278 nan 8.270 nan 0.000 0.435 217 Y N 0.831 120.859 120.300 -0.453 0.000 2.314 217 Y HA -0.116 4.438 4.550 0.006 0.000 0.293 217 Y C 2.554 178.306 175.900 -0.247 0.000 1.129 217 Y CA 0.793 58.542 58.100 -0.586 0.000 1.201 217 Y CB -0.110 37.586 38.460 -1.275 0.000 0.999 217 Y HN -0.014 nan 8.280 nan 0.000 0.541 218 Q N -0.412 119.349 119.800 -0.065 0.000 2.119 218 Q HA -0.087 4.256 4.340 0.006 0.000 0.201 218 Q C 2.569 178.609 176.000 0.068 0.000 0.972 218 Q CA 1.324 57.149 55.803 0.036 0.000 0.847 218 Q CB -0.811 27.955 28.738 0.046 0.000 0.903 218 Q HN 0.601 nan 8.270 nan 0.000 0.433 219 G N 0.762 109.584 108.800 0.037 0.000 2.422 219 G HA2 -0.170 3.794 3.960 0.006 0.000 0.218 219 G HA3 -0.170 3.794 3.960 0.006 0.000 0.218 219 G C 1.529 176.468 174.900 0.065 0.000 1.140 219 G CA 0.293 45.423 45.100 0.050 0.000 0.775 219 G HN 0.273 nan 8.290 nan 0.000 0.545 220 I N 0.301 120.928 120.570 0.095 0.000 2.353 220 I HA -0.093 4.081 4.170 0.006 0.000 0.248 220 I C 2.660 178.888 176.117 0.185 0.000 1.119 220 I CA 0.234 61.634 61.300 0.167 0.000 1.417 220 I CB -0.032 38.157 38.000 0.315 0.000 1.078 220 I HN 0.009 nan 8.210 nan 0.000 0.421 221 V N 1.107 121.162 119.914 0.235 0.000 2.343 221 V HA -0.303 3.821 4.120 0.006 0.000 0.247 221 V C 2.510 178.662 176.094 0.097 0.000 1.051 221 V CA 1.955 64.356 62.300 0.169 0.000 1.036 221 V CB -0.667 31.271 31.823 0.192 0.000 0.654 221 V HN 0.408 nan 8.190 nan 0.000 0.451 222 K N 0.302 120.755 120.400 0.089 0.000 2.057 222 K HA -0.144 4.180 4.320 0.006 0.000 0.206 222 K C 2.196 178.826 176.600 0.050 0.000 1.050 222 K CA 1.490 57.814 56.287 0.061 0.000 0.935 222 K CB -0.344 32.189 32.500 0.055 0.000 0.715 222 K HN 0.406 nan 8.250 nan 0.000 0.439 223 A N 1.258 124.110 122.820 0.054 0.000 1.877 223 A HA -0.118 4.206 4.320 0.006 0.000 0.216 223 A C 2.111 179.716 177.584 0.036 0.000 1.186 223 A CA 1.320 53.382 52.037 0.042 0.000 0.620 223 A CB -0.648 18.377 19.000 0.043 0.000 0.822 223 A HN 0.326 nan 8.150 nan 0.000 0.443 224 L N -0.667 120.580 121.223 0.040 0.000 2.141 224 L HA -0.165 4.179 4.340 0.006 0.000 0.209 224 L C 2.619 179.501 176.870 0.021 0.000 1.094 224 L CA 1.755 56.611 54.840 0.026 0.000 0.763 224 L CB -0.394 41.675 42.059 0.018 0.000 0.908 224 L HN 0.495 nan 8.230 nan 0.000 0.437 225 K N 0.761 121.177 120.400 0.027 0.000 2.148 225 K HA -0.168 4.156 4.320 0.006 0.000 0.204 225 K C 1.391 178.003 176.600 0.020 0.000 1.050 225 K CA 1.298 57.598 56.287 0.023 0.000 0.942 225 K CB 0.133 32.650 32.500 0.029 0.000 0.724 225 K HN 0.369 nan 8.250 nan 0.000 0.446 226 E N -0.673 119.540 120.200 0.021 0.000 2.465 226 E HA 0.065 4.419 4.350 0.006 0.000 0.191 226 E C 0.347 176.956 176.600 0.015 0.000 1.053 226 E CA 0.272 56.683 56.400 0.018 0.000 0.869 226 E CB 0.506 30.218 29.700 0.019 0.000 0.977 226 E HN 0.559 nan 8.360 nan 0.000 0.483 227 G N 2.783 111.593 108.800 0.015 0.000 2.198 227 G HA2 -0.260 3.704 3.960 0.006 0.000 0.260 227 G HA3 -0.260 3.704 3.960 0.006 0.000 0.260 227 G C -0.056 174.852 174.900 0.014 0.000 1.025 227 G CA 0.445 45.553 45.100 0.013 0.000 0.769 227 G HN 0.287 nan 8.290 nan 0.000 0.507 228 D N 0.017 120.427 120.400 0.017 0.000 2.639 228 D HA 0.399 5.043 4.640 0.006 0.000 0.233 228 D C 1.812 178.124 176.300 0.019 0.000 1.161 228 D CA -0.784 53.227 54.000 0.017 0.000 1.003 228 D CB -0.184 40.627 40.800 0.019 0.000 1.034 228 D HN 0.099 nan 8.370 nan 0.000 0.514 229 I N 1.507 122.087 120.570 0.017 0.000 2.194 229 I HA -0.284 3.889 4.170 0.006 0.000 0.246 229 I C 2.376 178.504 176.117 0.019 0.000 1.093 229 I CA 1.139 62.450 61.300 0.018 0.000 1.355 229 I CB -0.434 37.575 38.000 0.015 0.000 1.046 229 I HN 0.305 nan 8.210 nan 0.000 0.413 230 Q N 0.230 120.040 119.800 0.016 0.000 2.061 230 Q HA -0.201 4.142 4.340 0.006 0.000 0.204 230 Q C 2.255 178.265 176.000 0.016 0.000 0.984 230 Q CA 2.659 58.471 55.803 0.015 0.000 0.846 230 Q CB -0.530 28.215 28.738 0.012 0.000 0.902 230 Q HN 0.497 nan 8.270 nan 0.000 0.421 231 T N 0.057 114.622 114.554 0.018 0.000 2.857 231 T HA -0.023 4.331 4.350 0.006 0.000 0.266 231 T C 1.700 176.412 174.700 0.021 0.000 1.048 231 T CA 1.053 63.164 62.100 0.018 0.000 1.139 231 T CB -0.524 68.357 68.868 0.021 0.000 0.874 231 T HN 0.458 nan 8.240 nan 0.000 0.455 232 A N 1.609 124.445 122.820 0.028 0.000 1.908 232 A HA -0.209 4.115 4.320 0.006 0.000 0.218 232 A C 2.273 179.878 177.584 0.037 0.000 1.181 232 A CA 1.625 53.685 52.037 0.040 0.000 0.627 232 A CB -0.615 18.411 19.000 0.044 0.000 0.818 232 A HN 0.559 nan 8.150 nan 0.000 0.445 233 Q N -0.660 119.157 119.800 0.029 0.000 2.083 233 Q HA -0.130 4.214 4.340 0.006 0.000 0.198 233 Q C 1.985 177.995 176.000 0.016 0.000 0.969 233 Q CA 1.178 56.997 55.803 0.027 0.000 0.838 233 Q CB -0.152 28.599 28.738 0.023 0.000 0.900 233 Q HN 0.435 nan 8.270 nan 0.000 0.436 234 K N 1.041 121.447 120.400 0.010 0.000 2.032 234 K HA -0.125 4.198 4.320 0.006 0.000 0.209 234 K C 2.122 178.715 176.600 -0.012 0.000 1.048 234 K CA 1.093 57.381 56.287 0.003 0.000 0.927 234 K CB -0.599 31.904 32.500 0.005 0.000 0.712 234 K HN 0.233 nan 8.250 nan 0.000 0.441 235 L N 0.918 122.129 121.223 -0.020 0.000 2.017 235 L HA -0.231 4.113 4.340 0.006 0.000 0.208 235 L C 2.818 179.631 176.870 -0.095 0.000 1.073 235 L CA 1.298 56.098 54.840 -0.066 0.000 0.745 235 L CB -0.438 41.578 42.059 -0.071 0.000 0.894 235 L HN 0.178 nan 8.230 nan 0.000 0.432 236 Q N -0.263 119.517 119.800 -0.034 0.000 2.084 236 Q HA -0.184 4.160 4.340 0.006 0.000 0.202 236 Q C 2.077 178.077 176.000 -0.000 0.000 0.978 236 Q CA 2.383 58.188 55.803 0.003 0.000 0.844 236 Q CB -0.382 28.402 28.738 0.078 0.000 0.898 236 Q HN 0.318 nan 8.270 nan 0.000 0.426 237 T N 0.902 115.456 114.554 0.000 0.000 2.746 237 T HA -0.125 4.228 4.350 0.006 0.000 0.267 237 T C 1.353 176.043 174.700 -0.017 0.000 1.039 237 T CA 1.415 63.516 62.100 0.001 0.000 1.142 237 T CB -0.163 68.708 68.868 0.004 0.000 0.866 237 T HN 0.323 nan 8.240 nan 0.000 0.444 238 E N 0.493 120.670 120.200 -0.038 0.000 2.106 238 E HA -0.063 4.291 4.350 0.006 0.000 0.192 238 E C 2.541 179.095 176.600 -0.077 0.000 0.984 238 E CA 0.588 56.958 56.400 -0.050 0.000 0.806 238 E CB -0.635 29.032 29.700 -0.053 0.000 0.750 238 E HN 0.489 nan 8.360 nan 0.000 0.458 239 C N 1.441 120.672 119.300 -0.115 0.000 2.425 239 C HA -0.083 4.381 4.460 0.006 0.000 0.277 239 C C 2.275 177.250 174.990 -0.025 0.000 1.280 239 C CA 0.586 59.531 59.018 -0.121 0.000 1.744 239 C CB -1.048 26.578 27.740 -0.190 0.000 1.989 239 C HN 0.392 nan 8.230 nan 0.000 0.491 240 N N 0.695 119.395 118.700 -0.000 0.000 2.409 240 N HA -0.042 4.701 4.740 0.006 0.000 0.179 240 N C 1.671 177.174 175.510 -0.012 0.000 1.032 240 N CA 0.790 53.853 53.050 0.021 0.000 0.898 240 N CB -0.279 38.233 38.487 0.042 0.000 0.971 240 N HN 0.567 nan 8.380 nan 0.000 0.441 241 K N 0.111 120.496 120.400 -0.025 0.000 2.097 241 K HA 0.022 4.346 4.320 0.006 0.000 0.205 241 K C 1.729 178.295 176.600 -0.056 0.000 1.050 241 K CA 0.646 56.914 56.287 -0.031 0.000 0.938 241 K CB 0.009 32.495 32.500 -0.024 0.000 0.718 241 K HN -0.035 nan 8.250 nan 0.000 0.442 242 V N 1.778 121.649 119.914 -0.072 0.000 2.307 242 V HA -0.223 3.901 4.120 0.006 0.000 0.245 242 V C 2.153 178.138 176.094 -0.181 0.000 1.045 242 V CA 1.560 63.794 62.300 -0.110 0.000 1.024 242 V CB -0.320 31.439 31.823 -0.106 0.000 0.651 242 V HN 0.260 nan 8.190 nan 0.000 0.449 243 I N 0.173 120.642 120.570 -0.168 0.000 2.264 243 I HA -0.257 3.916 4.170 0.006 0.000 0.248 243 I C 2.238 178.229 176.117 -0.210 0.000 1.111 243 I CA 1.527 62.665 61.300 -0.270 0.000 1.382 243 I CB -0.503 37.458 38.000 -0.066 0.000 1.060 243 I HN 0.328 nan 8.210 nan 0.000 0.418 244 D N 0.706 121.042 120.400 -0.106 0.000 2.116 244 D HA -0.208 4.436 4.640 0.006 0.000 0.193 244 D C 1.959 178.186 176.300 -0.122 0.000 0.998 244 D CA 1.218 55.174 54.000 -0.073 0.000 0.836 244 D CB -0.292 40.482 40.800 -0.042 0.000 0.951 244 D HN 0.161 nan 8.370 nan 0.000 0.449 245 L N 0.449 121.581 121.223 -0.152 0.000 2.017 245 L HA -0.090 4.254 4.340 0.006 0.000 0.208 245 L C 2.130 178.831 176.870 -0.282 0.000 1.073 245 L CA 1.415 56.142 54.840 -0.189 0.000 0.745 245 L CB -0.614 41.356 42.059 -0.147 0.000 0.894 245 L HN 0.062 nan 8.230 nan 0.000 0.432 246 L N -0.874 120.138 121.223 -0.352 0.000 2.081 246 L HA -0.275 4.069 4.340 0.006 0.000 0.212 246 L C 2.540 179.226 176.870 -0.308 0.000 1.080 246 L CA 1.588 56.153 54.840 -0.459 0.000 0.754 246 L CB -0.606 40.904 42.059 -0.914 0.000 0.893 246 L HN 0.304 nan 8.230 nan 0.000 0.433 247 I N -0.394 120.052 120.570 -0.207 0.000 2.394 247 I HA -0.267 3.907 4.170 0.006 0.000 0.251 247 I C 2.482 178.552 176.117 -0.078 0.000 1.136 247 I CA 1.288 62.580 61.300 -0.014 0.000 1.425 247 I CB -0.219 37.816 38.000 0.058 0.000 1.079 247 I HN 0.244 nan 8.210 nan 0.000 0.425 248 K N 0.226 120.515 120.400 -0.185 0.000 2.062 248 K HA -0.112 4.212 4.320 0.006 0.000 0.205 248 K C 2.154 178.467 176.600 -0.478 0.000 1.051 248 K CA 1.954 58.081 56.287 -0.266 0.000 0.941 248 K CB -0.257 32.042 32.500 -0.334 0.000 0.719 248 K HN 0.435 nan 8.250 nan 0.000 0.440 249 T N -2.135 112.069 114.554 -0.583 0.000 3.014 249 T HA 0.148 4.502 4.350 0.006 0.000 0.263 249 T C 0.831 175.438 174.700 -0.155 0.000 1.078 249 T CA 0.435 62.230 62.100 -0.507 0.000 1.135 249 T CB 0.217 68.847 68.868 -0.396 0.000 0.895 249 T HN 0.285 nan 8.240 nan 0.000 0.480 250 G N -0.316 108.417 108.800 -0.112 0.000 3.187 250 G HA2 -0.048 3.916 3.960 0.006 0.000 0.682 250 G HA3 -0.048 3.916 3.960 0.006 0.000 0.682 250 G C -0.069 174.805 174.900 -0.043 0.000 1.266 250 G CA -0.196 44.891 45.100 -0.021 0.000 0.902 250 G HN 0.168 nan 8.290 nan 0.000 0.589 251 W N 3.224 124.376 121.300 -0.246 0.000 2.348 251 W HA -0.078 4.586 4.660 0.006 0.000 0.324 251 W C 2.117 178.538 176.519 -0.164 0.000 1.209 251 W CA 2.350 59.537 57.345 -0.263 0.000 1.275 251 W CB -0.459 28.752 29.460 -0.414 0.000 1.175 251 W HN 0.546 nan 8.180 nan 0.000 0.461 252 F N 1.211 121.272 119.950 0.184 0.000 2.134 252 F HA -0.192 4.340 4.527 0.007 0.000 0.299 252 F C 2.617 178.368 175.800 -0.082 0.000 1.097 252 F CA 1.988 59.996 58.000 0.014 0.000 1.264 252 F CB -1.600 37.295 39.000 -0.176 0.000 1.001 252 F HN 0.054 nan 8.300 nan 0.000 0.479 253 R N 0.305 120.816 120.500 0.019 0.000 2.148 253 R HA 0.043 4.387 4.340 0.006 0.000 0.223 253 R C 2.347 178.640 176.300 -0.011 0.000 1.088 253 R CA 1.293 57.388 56.100 -0.009 0.000 0.985 253 R CB -1.382 28.904 30.300 -0.023 0.000 0.880 253 R HN 0.292 nan 8.270 nan 0.000 0.451 254 G N 1.980 110.760 108.800 -0.032 0.000 2.394 254 G HA2 -0.146 3.817 3.960 0.006 0.000 0.215 254 G HA3 -0.146 3.817 3.960 0.006 0.000 0.215 254 G C 1.536 176.409 174.900 -0.045 0.000 1.165 254 G CA 0.434 45.496 45.100 -0.064 0.000 0.784 254 G HN 0.158 nan 8.290 nan 0.000 0.535 255 L N 0.027 121.232 121.223 -0.030 0.000 2.046 255 L HA -0.056 4.288 4.340 0.006 0.000 0.208 255 L C 2.961 179.837 176.870 0.010 0.000 1.077 255 L CA 1.268 56.110 54.840 0.003 0.000 0.747 255 L CB -0.267 41.837 42.059 0.074 0.000 0.896 255 L HN 0.161 nan 8.230 nan 0.000 0.432 256 K N -0.725 119.678 120.400 0.005 0.000 2.097 256 K HA -0.122 4.202 4.320 0.006 0.000 0.206 256 K C 2.061 178.627 176.600 -0.057 0.000 1.049 256 K CA 1.695 57.965 56.287 -0.030 0.000 0.933 256 K CB -0.242 32.236 32.500 -0.037 0.000 0.717 256 K HN 0.289 nan 8.250 nan 0.000 0.442 257 T N 0.983 115.500 114.554 -0.062 0.000 2.821 257 T HA -0.087 4.267 4.350 0.006 0.000 0.267 257 T C 2.017 176.656 174.700 -0.102 0.000 1.046 257 T CA 0.946 62.967 62.100 -0.131 0.000 1.139 257 T CB -0.096 68.744 68.868 -0.046 0.000 0.871 257 T HN -0.057 nan 8.240 nan 0.000 0.454 258 V N 1.518 121.449 119.914 0.027 0.000 2.295 258 V HA -0.099 4.025 4.120 0.006 0.000 0.246 258 V C 2.465 178.582 176.094 0.039 0.000 1.049 258 V CA 1.478 63.839 62.300 0.102 0.000 1.024 258 V CB -0.615 31.253 31.823 0.076 0.000 0.648 258 V HN 0.431 nan 8.190 nan 0.000 0.447 259 L N -0.499 120.712 121.223 -0.020 0.000 2.191 259 L HA -0.214 4.130 4.340 0.006 0.000 0.212 259 L C 2.536 179.340 176.870 -0.111 0.000 1.103 259 L CA 1.750 56.528 54.840 -0.103 0.000 0.769 259 L CB -0.731 41.268 42.059 -0.099 0.000 0.908 259 L HN 0.493 nan 8.230 nan 0.000 0.438 260 H N -0.705 118.241 119.070 -0.207 0.000 2.326 260 H HA -0.192 4.367 4.556 0.006 0.000 0.301 260 H C 1.875 177.088 175.328 -0.191 0.000 1.081 260 H CA 1.759 57.654 56.048 -0.255 0.000 1.334 260 H CB -0.159 29.364 29.762 -0.399 0.000 1.385 260 H HN 0.205 nan 8.280 nan 0.000 0.504 261 Y N -0.209 120.006 120.300 -0.142 0.000 2.574 261 Y HA -0.040 4.514 4.550 0.007 0.000 0.294 261 Y C 1.903 177.708 175.900 -0.159 0.000 1.142 261 Y CA 0.756 58.744 58.100 -0.186 0.000 1.314 261 Y CB -0.356 38.072 38.460 -0.054 0.000 0.991 261 Y HN 0.323 nan 8.280 nan 0.000 0.555 262 M N -0.676 118.903 119.600 -0.036 0.000 2.494 262 M HA 0.028 4.512 4.480 0.006 0.000 0.232 262 M C -0.196 176.011 176.300 -0.155 0.000 1.137 262 M CA 0.455 55.703 55.300 -0.087 0.000 1.012 262 M CB 0.257 32.760 32.600 -0.162 0.000 1.567 262 M HN 0.026 nan 8.290 nan 0.000 0.486 263 D N -0.626 119.669 120.400 -0.175 0.000 3.012 263 D HA -0.149 4.495 4.640 0.006 0.000 0.222 263 D C 0.821 177.028 176.300 -0.154 0.000 1.167 263 D CA 0.447 54.350 54.000 -0.162 0.000 0.854 263 D CB -1.395 39.343 40.800 -0.104 0.000 1.107 263 D HN 0.230 nan 8.370 nan 0.000 0.421 264 V N -0.851 118.935 119.914 -0.214 0.000 2.492 264 V HA -0.000 4.123 4.120 0.006 0.000 0.241 264 V C 1.263 177.284 176.094 -0.121 0.000 1.041 264 V CA 0.714 62.876 62.300 -0.231 0.000 1.057 264 V CB 0.572 32.115 31.823 -0.466 0.000 0.711 264 V HN 0.071 nan 8.190 nan 0.000 0.468 265 V N 0.498 120.363 119.914 -0.082 0.000 2.398 265 V HA 0.281 4.404 4.120 0.006 0.000 0.286 265 V C 1.144 177.295 176.094 0.096 0.000 1.026 265 V CA 0.155 62.442 62.300 -0.022 0.000 0.868 265 V CB 1.433 33.229 31.823 -0.044 0.000 0.982 265 V HN 0.318 nan 8.190 nan 0.000 0.443 266 S N 3.465 119.199 115.700 0.056 0.000 2.368 266 S HA -0.004 4.470 4.470 0.006 0.000 0.224 266 S C 0.529 175.137 174.600 0.014 0.000 1.029 266 S CA 0.908 59.165 58.200 0.095 0.000 0.988 266 S CB 0.162 63.383 63.200 0.036 0.000 0.838 266 S HN 0.538 nan 8.310 nan 0.000 0.462 267 V N 3.158 123.020 119.914 -0.087 0.000 2.525 267 V HA 0.297 4.421 4.120 0.006 0.000 0.299 267 V C -2.136 173.845 176.094 -0.188 0.000 1.034 267 V CA -1.571 60.611 62.300 -0.197 0.000 0.863 267 V CB 1.996 33.775 31.823 -0.074 0.000 0.999 267 V HN 0.114 nan 8.190 nan 0.000 0.423 268 P HA 0.123 nan 4.420 nan 0.000 0.258 268 P C -0.006 177.251 177.300 -0.073 0.000 1.403 268 P CA 0.127 63.113 63.100 -0.190 0.000 0.826 268 P CB 0.278 31.807 31.700 -0.285 0.000 1.414 269 L N -0.240 120.975 121.223 -0.013 0.000 2.375 269 L HA 0.293 4.637 4.340 0.006 0.000 0.271 269 L C 0.775 177.756 176.870 0.185 0.000 1.107 269 L CA -0.627 54.253 54.840 0.067 0.000 0.806 269 L CB 0.830 42.929 42.059 0.067 0.000 1.146 269 L HN -0.017 nan 8.230 nan 0.000 0.447 270 C N 1.227 120.629 119.300 0.170 0.000 2.401 270 C HA 0.478 4.941 4.460 0.006 0.000 0.356 270 C C 0.633 175.755 174.990 0.220 0.000 1.192 270 C CA -0.832 58.333 59.018 0.245 0.000 2.028 270 C CB 1.607 29.359 27.740 0.020 0.000 2.344 270 C HN 0.751 nan 8.230 nan 0.000 0.525 271 R N 1.252 121.855 120.500 0.172 0.000 2.582 271 R HA 0.216 4.560 4.340 0.006 0.000 0.271 271 R C 0.000 176.387 176.300 0.145 0.000 1.078 271 R CA -0.359 55.724 56.100 -0.028 0.000 1.127 271 R CB 0.478 30.629 30.300 -0.249 0.000 1.038 271 R HN 0.542 nan 8.270 nan 0.000 0.500 272 K N 2.750 123.175 120.400 0.042 0.000 2.380 272 K HA 0.029 4.352 4.320 0.006 0.000 0.267 272 K C -1.384 175.215 176.600 -0.001 0.000 0.990 272 K CA -0.999 55.313 56.287 0.042 0.000 0.946 272 K CB 0.410 32.913 32.500 0.005 0.000 0.937 272 K HN 0.495 nan 8.250 nan 0.000 0.491 273 P HA -0.040 nan 4.420 nan 0.000 0.242 273 P C -0.072 177.214 177.300 -0.024 0.000 1.197 273 P CA 0.235 63.297 63.100 -0.063 0.000 0.765 273 P CB 0.159 31.793 31.700 -0.109 0.000 0.936 274 F N 1.571 121.554 119.950 0.054 0.000 2.578 274 F HA 0.285 4.815 4.527 0.006 0.000 0.376 274 F C 1.838 177.672 175.800 0.055 0.000 1.085 274 F CA 0.527 58.569 58.000 0.071 0.000 1.260 274 F CB 0.052 39.121 39.000 0.115 0.000 1.095 274 F HN -0.087 nan 8.300 nan 0.000 0.573 275 G N 3.784 112.741 108.800 0.261 0.000 2.535 275 G HA2 0.599 4.563 3.960 0.006 0.000 0.303 275 G HA3 0.599 4.563 3.960 0.006 0.000 0.303 275 G C -2.590 172.397 174.900 0.146 0.000 1.237 275 G CA -1.252 43.944 45.100 0.159 0.000 0.986 275 G HN 0.430 nan 8.290 nan 0.000 0.494 276 P HA 0.292 nan 4.420 nan 0.000 0.276 276 P C -0.250 177.107 177.300 0.095 0.000 1.261 276 P CA -0.418 62.732 63.100 0.082 0.000 0.800 276 P CB 1.227 32.962 31.700 0.060 0.000 1.066 277 V N 1.569 121.536 119.914 0.090 0.000 2.715 277 V HA 0.003 4.127 4.120 0.006 0.000 0.299 277 V C 1.041 177.225 176.094 0.151 0.000 1.054 277 V CA 0.086 62.464 62.300 0.130 0.000 1.077 277 V CB 0.129 32.025 31.823 0.122 0.000 0.972 277 V HN 0.620 nan 8.190 nan 0.000 0.484 278 D N 3.661 124.190 120.400 0.214 0.000 2.401 278 D HA 0.002 4.646 4.640 0.006 0.000 0.254 278 D C 1.204 177.548 176.300 0.074 0.000 1.192 278 D CA 0.097 54.168 54.000 0.118 0.000 0.885 278 D CB 0.973 41.814 40.800 0.068 0.000 1.147 278 D HN 0.675 nan 8.370 nan 0.000 0.478 279 E N 2.855 123.075 120.200 0.034 0.000 2.284 279 E HA -0.256 4.098 4.350 0.006 0.000 0.200 279 E C 1.740 178.329 176.600 -0.017 0.000 1.008 279 E CA 0.935 57.354 56.400 0.032 0.000 0.829 279 E CB 0.003 29.716 29.700 0.022 0.000 0.744 279 E HN 0.613 nan 8.360 nan 0.000 0.491 280 K N 0.120 120.439 120.400 -0.135 0.000 2.362 280 K HA -0.149 4.175 4.320 0.006 0.000 0.200 280 K C 0.924 177.391 176.600 -0.222 0.000 1.046 280 K CA 1.167 57.317 56.287 -0.228 0.000 0.952 280 K CB -0.057 32.220 32.500 -0.372 0.000 0.753 280 K HN 0.159 nan 8.250 nan 0.000 0.466 281 Y N 1.163 121.482 120.300 0.032 0.000 2.462 281 Y HA 0.231 4.785 4.550 0.006 0.000 0.261 281 Y C 1.749 177.676 175.900 0.046 0.000 1.146 281 Y CA -0.413 57.706 58.100 0.031 0.000 1.283 281 Y CB 0.050 38.528 38.460 0.031 0.000 1.090 281 Y HN -0.093 nan 8.280 nan 0.000 0.526 282 L N 0.365 121.699 121.223 0.185 0.000 2.042 282 L HA -0.173 4.171 4.340 0.006 0.000 0.210 282 L C -0.433 176.475 176.870 0.063 0.000 1.076 282 L CA 1.393 56.331 54.840 0.163 0.000 0.749 282 L CB -1.688 40.462 42.059 0.152 0.000 0.893 282 L HN 0.158 nan 8.230 nan 0.000 0.432 283 P HA -0.175 nan 4.420 nan 0.000 0.215 283 P C 1.327 178.627 177.300 0.000 0.000 1.153 283 P CA 1.353 64.447 63.100 -0.010 0.000 0.853 283 P CB 0.068 31.768 31.700 -0.001 0.000 0.788 284 E N -0.718 119.512 120.200 0.050 0.000 2.072 284 E HA -0.121 4.233 4.350 0.006 0.000 0.191 284 E C 2.031 178.656 176.600 0.042 0.000 0.985 284 E CA 0.880 57.310 56.400 0.050 0.000 0.801 284 E CB -0.647 29.104 29.700 0.086 0.000 0.750 284 E HN 0.214 nan 8.360 nan 0.000 0.452 285 L N 0.943 122.214 121.223 0.079 0.000 2.093 285 L HA -0.186 4.158 4.340 0.006 0.000 0.208 285 L C 2.395 179.315 176.870 0.083 0.000 1.085 285 L CA 1.213 56.121 54.840 0.114 0.000 0.755 285 L CB -0.242 41.946 42.059 0.215 0.000 0.904 285 L HN 0.028 nan 8.230 nan 0.000 0.435 286 K N -0.098 120.252 120.400 -0.084 0.000 2.057 286 K HA -0.124 4.200 4.320 0.006 0.000 0.206 286 K C 2.241 178.763 176.600 -0.131 0.000 1.050 286 K CA 1.302 57.395 56.287 -0.324 0.000 0.935 286 K CB -0.230 31.970 32.500 -0.500 0.000 0.715 286 K HN 0.276 nan 8.250 nan 0.000 0.439 287 A N 1.340 124.118 122.820 -0.071 0.000 1.933 287 A HA -0.154 4.170 4.320 0.006 0.000 0.218 287 A C 2.060 179.644 177.584 -0.001 0.000 1.175 287 A CA 1.142 53.159 52.037 -0.033 0.000 0.628 287 A CB -0.459 18.530 19.000 -0.019 0.000 0.814 287 A HN 0.255 nan 8.150 nan 0.000 0.444 288 L N -0.237 120.995 121.223 0.016 0.000 2.056 288 L HA -0.010 4.333 4.340 0.006 0.000 0.207 288 L C 2.597 179.505 176.870 0.063 0.000 1.078 288 L CA 2.165 57.026 54.840 0.035 0.000 0.749 288 L CB -0.881 41.196 42.059 0.030 0.000 0.901 288 L HN 0.320 nan 8.230 nan 0.000 0.433 289 A N -0.771 122.094 122.820 0.074 0.000 1.877 289 A HA -0.290 4.034 4.320 0.006 0.000 0.216 289 A C 2.282 179.913 177.584 0.078 0.000 1.186 289 A CA 1.839 53.938 52.037 0.102 0.000 0.620 289 A CB -0.794 18.293 19.000 0.146 0.000 0.822 289 A HN 0.607 nan 8.150 nan 0.000 0.443 290 Q N -0.199 119.621 119.800 0.034 0.000 2.050 290 Q HA -0.234 4.109 4.340 0.006 0.000 0.202 290 Q C 2.225 178.249 176.000 0.041 0.000 0.980 290 Q CA 2.409 58.225 55.803 0.022 0.000 0.840 290 Q CB -0.484 28.248 28.738 -0.010 0.000 0.898 290 Q HN 0.740 nan 8.270 nan 0.000 0.424 291 Q N -0.379 119.448 119.800 0.046 0.000 2.050 291 Q HA -0.167 4.176 4.340 0.006 0.000 0.202 291 Q C 2.083 178.144 176.000 0.101 0.000 0.980 291 Q CA 1.702 57.540 55.803 0.058 0.000 0.840 291 Q CB -0.182 28.587 28.738 0.051 0.000 0.898 291 Q HN 0.553 nan 8.270 nan 0.000 0.424 292 L N -0.062 121.249 121.223 0.147 0.000 2.093 292 L HA -0.181 4.163 4.340 0.006 0.000 0.208 292 L C 2.668 179.671 176.870 0.222 0.000 1.085 292 L CA 0.912 55.911 54.840 0.265 0.000 0.755 292 L CB -0.313 41.932 42.059 0.310 0.000 0.904 292 L HN 0.337 nan 8.230 nan 0.000 0.435 293 M N -1.103 118.584 119.600 0.145 0.000 2.175 293 M HA -0.168 4.315 4.480 0.006 0.000 0.264 293 M C 2.269 178.581 176.300 0.019 0.000 1.063 293 M CA 1.347 56.702 55.300 0.091 0.000 1.119 293 M CB -0.219 32.427 32.600 0.077 0.000 1.377 293 M HN 0.237 nan 8.290 nan 0.000 0.415 294 Q N 0.033 119.846 119.800 0.021 0.000 2.172 294 Q HA -0.130 4.214 4.340 0.006 0.000 0.200 294 Q C 1.668 177.646 176.000 -0.037 0.000 0.964 294 Q CA 1.215 57.012 55.803 -0.009 0.000 0.855 294 Q CB -0.427 28.313 28.738 0.003 0.000 0.918 294 Q HN 0.620 nan 8.270 nan 0.000 0.444 295 E N 0.238 120.428 120.200 -0.016 0.000 2.106 295 E HA -0.074 4.280 4.350 0.006 0.000 0.192 295 E C 0.663 177.109 176.600 -0.257 0.000 0.984 295 E CA 0.426 56.797 56.400 -0.048 0.000 0.806 295 E CB 0.477 30.245 29.700 0.114 0.000 0.750 295 E HN 0.020 nan 8.360 nan 0.000 0.458 296 R N 0.000 120.277 120.500 -0.371 0.000 2.786 296 R HA 0.000 4.344 4.340 0.006 0.000 0.208 296 R CA 0.000 55.737 56.100 -0.605 0.000 0.921 296 R CB 0.000 29.408 30.300 -1.487 0.000 0.687 296 R HN 0.000 nan 8.270 nan 0.000 0.535