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 3loo_1_C DATA FIRST_RESID 4 DATA SEQUENCE LRDGMLVGLG NPLLDISAVV EKDLLNKYDM QPNNAILAEE KHMPMYQELI DATA SEQUENCE EKYQAEYIAG GSVQNSLRVA QWILQRPRTA IFFGCVGQDE YARILEERAT DATA SEQUENCE SNGVNVQYQR SATSPTGTCA VLVTGTQRSL CANLAAANDF TPEHLRSDGN DATA SEQUENCE RAYLQGAQFF YVSGFFFTVS FESALSVAKE AAATGRMFMM NLSAPFVPQF DATA SEQUENCE YKNNLEEIFP YVDVLFGNET EAIALAKEFN YGTEDLREIG KRIAALPKEN DATA SEQUENCE GKRKRIVIIT QGSDPVLLIE AGTDNVREFP VQKLXXXXXX XXNGAGDAFV DATA SEQUENCE GGFLAQLLQS RTVDVCIKCG IWAAREIIQ 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 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.871 176.870 0.001 0.000 1.165 4 L CA 0.000 54.834 54.840 -0.010 0.000 0.813 4 L CB 0.000 42.039 42.059 -0.033 0.000 0.961 5 R N -1.170 119.337 120.500 0.011 0.000 2.766 5 R HA 0.626 4.965 4.340 -0.001 0.000 0.270 5 R C -1.744 174.566 176.300 0.018 0.000 1.035 5 R CA -1.123 54.987 56.100 0.016 0.000 0.911 5 R CB 0.963 31.279 30.300 0.026 0.000 1.243 5 R HN 0.223 nan 8.270 nan 0.000 0.460 6 D N 0.413 120.828 120.400 0.025 0.000 2.425 6 D HA 0.291 4.931 4.640 -0.001 0.000 0.247 6 D C 0.812 177.137 176.300 0.042 0.000 1.147 6 D CA 1.750 55.767 54.000 0.029 0.000 0.879 6 D CB 0.945 41.776 40.800 0.051 0.000 1.179 6 D HN 0.841 nan 8.370 nan 0.000 0.456 7 G N 2.720 111.525 108.800 0.008 0.000 2.273 7 G HA2 -0.338 3.621 3.960 -0.001 0.000 0.280 7 G HA3 -0.338 3.621 3.960 -0.001 0.000 0.280 7 G C 1.103 176.013 174.900 0.017 0.000 1.047 7 G CA 0.607 45.705 45.100 -0.003 0.000 0.869 7 G HN 0.518 nan 8.290 nan 0.000 0.502 8 M N -1.685 117.931 119.600 0.028 0.000 2.175 8 M HA 0.125 4.604 4.480 -0.001 0.000 0.264 8 M C 1.222 177.576 176.300 0.090 0.000 1.063 8 M CA 1.164 56.517 55.300 0.087 0.000 1.119 8 M CB 0.015 32.704 32.600 0.149 0.000 1.377 8 M HN 0.374 nan 8.290 nan 0.000 0.415 9 L N 0.884 122.119 121.223 0.021 0.000 2.349 9 L HA 0.510 4.850 4.340 -0.001 0.000 0.278 9 L C -1.059 175.777 176.870 -0.056 0.000 0.996 9 L CA -0.574 54.265 54.840 -0.001 0.000 0.825 9 L CB 1.634 43.689 42.059 -0.007 0.000 1.243 9 L HN -0.239 nan 8.230 nan 0.000 0.412 10 V N 4.761 124.622 119.914 -0.088 0.000 2.398 10 V HA 0.788 4.907 4.120 -0.001 0.000 0.286 10 V C 0.630 176.817 176.094 0.155 0.000 1.026 10 V CA -0.198 62.131 62.300 0.047 0.000 0.868 10 V CB 1.312 33.280 31.823 0.241 0.000 0.982 10 V HN 0.929 nan 8.190 nan 0.000 0.443 11 G N 4.578 113.439 108.800 0.102 0.000 2.416 11 G HA2 0.675 4.634 3.960 -0.001 0.000 0.329 11 G HA3 0.675 4.634 3.960 -0.001 0.000 0.329 11 G C -1.516 173.308 174.900 -0.127 0.000 1.173 11 G CA -0.485 44.674 45.100 0.099 0.000 0.929 11 G HN 0.412 nan 8.290 nan 0.000 0.475 12 L N 1.280 122.327 121.223 -0.294 0.000 2.356 12 L HA 0.894 5.234 4.340 -0.001 0.000 0.277 12 L C 0.635 177.001 176.870 -0.840 0.000 0.996 12 L CA -0.310 54.071 54.840 -0.766 0.000 0.822 12 L CB 1.399 42.836 42.059 -1.036 0.000 1.256 12 L HN 0.912 nan 8.230 nan 0.000 0.413 13 G N 1.982 110.350 108.800 -0.721 0.000 2.490 13 G HA2 0.308 4.267 3.960 -0.001 0.000 0.308 13 G HA3 0.308 4.267 3.960 -0.001 0.000 0.308 13 G C -1.542 173.559 174.900 0.335 0.000 1.286 13 G CA -0.717 44.380 45.100 -0.005 0.000 0.825 13 G HN 0.328 nan 8.290 nan 0.000 0.479 14 N N 2.145 121.087 118.700 0.403 0.000 2.469 14 N HA 0.437 5.177 4.740 -0.001 0.000 0.253 14 N C -2.780 172.886 175.510 0.260 0.000 0.970 14 N CA -1.173 52.060 53.050 0.304 0.000 0.940 14 N CB 1.894 40.490 38.487 0.182 0.000 1.128 14 N HN 0.174 nan 8.380 nan 0.000 0.503 15 P HA 0.261 nan 4.420 nan 0.000 0.280 15 P C -0.550 176.718 177.300 -0.054 0.000 1.300 15 P CA -0.032 63.099 63.100 0.051 0.000 0.785 15 P CB 0.693 32.395 31.700 0.004 0.000 0.874 16 L N 3.586 124.758 121.223 -0.086 0.000 2.381 16 L HA 0.470 4.809 4.340 -0.001 0.000 0.268 16 L C -0.148 176.629 176.870 -0.154 0.000 0.997 16 L CA -1.365 53.406 54.840 -0.116 0.000 0.818 16 L CB 2.427 44.419 42.059 -0.110 0.000 1.310 16 L HN 0.179 nan 8.230 nan 0.000 0.416 17 L N 2.407 123.498 121.223 -0.219 0.000 2.260 17 L HA 0.371 4.711 4.340 -0.001 0.000 0.289 17 L C -0.509 176.230 176.870 -0.219 0.000 1.057 17 L CA 0.007 54.675 54.840 -0.287 0.000 0.811 17 L CB 0.523 42.241 42.059 -0.569 0.000 1.184 17 L HN 0.374 nan 8.230 nan 0.000 0.429 18 D N 5.871 126.196 120.400 -0.126 0.000 2.389 18 D HA 0.250 4.889 4.640 -0.001 0.000 0.247 18 D C -0.155 176.150 176.300 0.008 0.000 1.128 18 D CA 0.736 54.702 54.000 -0.057 0.000 0.884 18 D CB 1.015 41.788 40.800 -0.045 0.000 1.194 18 D HN 0.430 nan 8.370 nan 0.000 0.441 19 I N 1.942 122.542 120.570 0.051 0.000 2.371 19 I HA 0.108 4.277 4.170 -0.001 0.000 0.282 19 I C -0.089 176.046 176.117 0.029 0.000 1.031 19 I CA -0.494 60.871 61.300 0.108 0.000 1.180 19 I CB 0.734 38.851 38.000 0.196 0.000 1.336 19 I HN 0.184 nan 8.210 nan 0.000 0.467 20 S N 4.842 120.540 115.700 -0.003 0.000 2.473 20 S HA 0.931 5.400 4.470 -0.001 0.000 0.307 20 S C -0.522 174.054 174.600 -0.040 0.000 1.094 20 S CA -0.652 57.529 58.200 -0.030 0.000 1.070 20 S CB 2.355 65.537 63.200 -0.030 0.000 1.019 20 S HN 0.658 nan 8.310 nan 0.000 0.480 21 A N 2.429 125.215 122.820 -0.056 0.000 2.549 21 A HA 0.714 5.034 4.320 -0.001 0.000 0.297 21 A C -0.840 176.710 177.584 -0.057 0.000 1.061 21 A CA -0.812 51.200 52.037 -0.043 0.000 0.690 21 A CB 1.408 20.380 19.000 -0.048 0.000 1.287 21 A HN 0.894 nan 8.150 nan 0.000 0.402 22 V N 2.243 122.154 119.914 -0.005 0.000 2.488 22 V HA 0.451 4.571 4.120 -0.001 0.000 0.277 22 V C 0.466 176.570 176.094 0.016 0.000 1.046 22 V CA 0.310 62.611 62.300 0.002 0.000 0.986 22 V CB 0.644 32.485 31.823 0.029 0.000 0.989 22 V HN 1.176 nan 8.190 nan 0.000 0.475 23 V N 2.686 122.567 119.914 -0.055 0.000 3.155 23 V HA 0.767 4.887 4.120 -0.001 0.000 0.313 23 V C -0.561 175.544 176.094 0.018 0.000 1.162 23 V CA -0.989 61.259 62.300 -0.087 0.000 1.048 23 V CB 2.376 33.972 31.823 -0.378 0.000 1.092 23 V HN 0.655 nan 8.190 nan 0.000 0.447 24 E N 0.414 120.657 120.200 0.071 0.000 2.248 24 E HA 0.383 4.733 4.350 -0.001 0.000 0.272 24 E C 0.457 177.075 176.600 0.030 0.000 1.008 24 E CA -0.674 55.764 56.400 0.063 0.000 0.856 24 E CB 1.814 31.572 29.700 0.097 0.000 1.120 24 E HN 0.674 nan 8.360 nan 0.000 0.397 25 K N 1.078 121.491 120.400 0.022 0.000 2.173 25 K HA -0.219 4.100 4.320 -0.001 0.000 0.207 25 K C 1.215 177.827 176.600 0.019 0.000 1.046 25 K CA 1.860 58.156 56.287 0.015 0.000 0.929 25 K CB -0.036 32.472 32.500 0.013 0.000 0.720 25 K HN 0.489 nan 8.250 nan 0.000 0.453 26 D N 1.432 121.848 120.400 0.028 0.000 2.178 26 D HA -0.192 4.447 4.640 -0.001 0.000 0.201 26 D C 1.910 178.227 176.300 0.028 0.000 0.980 26 D CA 0.807 54.822 54.000 0.024 0.000 0.842 26 D CB -0.352 40.465 40.800 0.029 0.000 0.948 26 D HN 0.151 nan 8.370 nan 0.000 0.472 27 L N 0.146 121.399 121.223 0.050 0.000 2.017 27 L HA -0.078 4.262 4.340 -0.001 0.000 0.208 27 L C 2.554 179.477 176.870 0.087 0.000 1.073 27 L CA 1.221 56.101 54.840 0.067 0.000 0.745 27 L CB -0.429 41.627 42.059 -0.005 0.000 0.894 27 L HN -0.008 nan 8.230 nan 0.000 0.432 28 L N -0.322 120.929 121.223 0.045 0.000 1.990 28 L HA -0.307 4.032 4.340 -0.001 0.000 0.213 28 L C 2.430 179.336 176.870 0.061 0.000 1.072 28 L CA 1.603 56.477 54.840 0.056 0.000 0.755 28 L CB -1.096 40.975 42.059 0.022 0.000 0.889 28 L HN 0.397 nan 8.230 nan 0.000 0.432 29 N N 0.373 119.088 118.700 0.024 0.000 2.061 29 N HA -0.257 4.483 4.740 -0.001 0.000 0.193 29 N C 1.766 177.253 175.510 -0.038 0.000 1.030 29 N CA 1.550 54.601 53.050 0.000 0.000 0.856 29 N CB -0.359 38.122 38.487 -0.009 0.000 1.023 29 N HN 0.330 nan 8.380 nan 0.000 0.424 30 K N -0.136 120.208 120.400 -0.094 0.000 2.113 30 K HA -0.154 4.165 4.320 -0.001 0.000 0.208 30 K C 0.420 176.773 176.600 -0.412 0.000 1.047 30 K CA 1.316 57.432 56.287 -0.285 0.000 0.928 30 K CB -0.085 32.170 32.500 -0.408 0.000 0.716 30 K HN 0.242 nan 8.250 nan 0.000 0.446 31 Y N 1.462 121.766 120.300 0.006 0.000 2.708 31 Y HA 0.138 4.687 4.550 -0.001 0.000 0.287 31 Y C -0.563 175.379 175.900 0.071 0.000 1.145 31 Y CA -0.634 57.483 58.100 0.028 0.000 1.249 31 Y CB 0.284 38.791 38.460 0.078 0.000 1.152 31 Y HN 0.130 nan 8.280 nan 0.000 0.532 32 D N 0.141 120.607 120.400 0.109 0.000 2.701 32 D HA -0.261 4.378 4.640 -0.001 0.000 0.235 32 D C -0.090 176.299 176.300 0.148 0.000 1.155 32 D CA 0.994 55.053 54.000 0.100 0.000 0.649 32 D CB -1.007 39.836 40.800 0.072 0.000 1.050 32 D HN 0.432 nan 8.370 nan 0.000 0.425 33 M N -0.177 119.503 119.600 0.134 0.000 2.472 33 M HA 0.229 4.709 4.480 -0.001 0.000 0.331 33 M C 0.428 176.761 176.300 0.054 0.000 1.170 33 M CA -0.493 54.864 55.300 0.096 0.000 1.009 33 M CB 1.846 34.491 32.600 0.076 0.000 1.672 33 M HN -0.186 nan 8.290 nan 0.000 0.453 34 Q N 2.381 122.204 119.800 0.038 0.000 2.230 34 Q HA 0.429 4.768 4.340 -0.001 0.000 0.253 34 Q C -2.334 173.676 176.000 0.016 0.000 0.919 34 Q CA -1.946 53.874 55.803 0.028 0.000 0.908 34 Q CB 0.650 29.405 28.738 0.030 0.000 1.245 34 Q HN 0.293 nan 8.270 nan 0.000 0.437 35 P HA -0.172 nan 4.420 nan 0.000 0.266 35 P C -0.580 176.724 177.300 0.007 0.000 1.186 35 P CA 0.425 63.528 63.100 0.006 0.000 0.767 35 P CB 0.297 32.001 31.700 0.006 0.000 0.820 36 N N 1.012 119.713 118.700 0.002 0.000 2.650 36 N HA -0.232 4.507 4.740 -0.001 0.000 0.272 36 N C -0.669 174.849 175.510 0.013 0.000 1.058 36 N CA 0.774 53.827 53.050 0.005 0.000 0.765 36 N CB -1.103 37.386 38.487 0.003 0.000 0.902 36 N HN 0.416 nan 8.380 nan 0.000 0.551 37 N N -0.329 118.382 118.700 0.018 0.000 2.732 37 N HA 0.818 5.557 4.740 -0.001 0.000 0.259 37 N C -1.930 173.614 175.510 0.057 0.000 1.402 37 N CA 0.038 53.109 53.050 0.035 0.000 0.829 37 N CB 1.694 40.200 38.487 0.031 0.000 1.495 37 N HN 0.311 nan 8.380 nan 0.000 0.511 38 A N 1.275 124.160 122.820 0.108 0.000 2.353 38 A HA 0.699 5.019 4.320 -0.001 0.000 0.299 38 A C -0.698 177.028 177.584 0.238 0.000 1.089 38 A CA -0.652 51.493 52.037 0.181 0.000 0.736 38 A CB 0.103 19.269 19.000 0.277 0.000 1.195 38 A HN 0.647 nan 8.150 nan 0.000 0.447 39 I N -0.294 120.319 120.570 0.071 0.000 3.108 39 I HA 0.735 4.905 4.170 -0.001 0.000 0.312 39 I C -1.371 174.621 176.117 -0.209 0.000 1.095 39 I CA -1.364 59.866 61.300 -0.117 0.000 1.000 39 I CB 1.917 39.836 38.000 -0.134 0.000 1.229 39 I HN 0.473 nan 8.210 nan 0.000 0.454 40 L N 3.219 124.243 121.223 -0.332 0.000 2.307 40 L HA 0.606 4.946 4.340 -0.001 0.000 0.282 40 L C 0.640 177.441 176.870 -0.115 0.000 1.051 40 L CA -0.656 54.063 54.840 -0.202 0.000 0.804 40 L CB 1.603 43.541 42.059 -0.201 0.000 1.197 40 L HN 0.836 nan 8.230 nan 0.000 0.431 41 A N 3.552 126.344 122.820 -0.047 0.000 2.477 41 A HA 0.320 4.640 4.320 -0.001 0.000 0.246 41 A C -0.005 177.701 177.584 0.202 0.000 1.078 41 A CA -0.052 52.024 52.037 0.066 0.000 0.770 41 A CB 0.192 19.297 19.000 0.175 0.000 1.011 41 A HN 0.828 nan 8.150 nan 0.000 0.494 42 E N 0.745 121.211 120.200 0.443 0.000 2.469 42 E HA 0.263 4.612 4.350 -0.001 0.000 0.246 42 E C 0.500 177.199 176.600 0.164 0.000 0.969 42 E CA -0.764 55.770 56.400 0.223 0.000 0.881 42 E CB 0.675 30.466 29.700 0.151 0.000 1.320 42 E HN 0.731 nan 8.360 nan 0.000 0.421 43 E N 0.806 121.048 120.200 0.070 0.000 2.097 43 E HA -0.271 4.079 4.350 -0.001 0.000 0.196 43 E C 1.705 178.320 176.600 0.025 0.000 1.000 43 E CA 1.677 58.107 56.400 0.049 0.000 0.804 43 E CB -0.174 29.541 29.700 0.026 0.000 0.740 43 E HN 0.347 nan 8.360 nan 0.000 0.454 44 K N 0.154 120.509 120.400 -0.075 0.000 2.362 44 K HA -0.115 4.204 4.320 -0.001 0.000 0.200 44 K C 1.225 177.780 176.600 -0.075 0.000 1.046 44 K CA 1.441 57.660 56.287 -0.114 0.000 0.952 44 K CB -0.162 32.215 32.500 -0.205 0.000 0.753 44 K HN 0.278 nan 8.250 nan 0.000 0.466 45 H N -0.134 119.001 119.070 0.108 0.000 2.562 45 H HA 0.199 4.755 4.556 -0.001 0.000 0.267 45 H C 1.715 176.988 175.328 -0.092 0.000 0.959 45 H CA 0.390 56.413 56.048 -0.041 0.000 1.204 45 H CB 0.212 29.938 29.762 -0.060 0.000 1.430 45 H HN 0.042 nan 8.280 nan 0.000 0.545 46 M N 0.722 120.435 119.600 0.188 0.000 2.106 46 M HA -0.083 4.397 4.480 -0.001 0.000 0.259 46 M C -0.681 175.731 176.300 0.186 0.000 1.068 46 M CA 1.387 56.838 55.300 0.252 0.000 1.100 46 M CB -1.883 30.823 32.600 0.177 0.000 1.351 46 M HN 0.217 nan 8.290 nan 0.000 0.404 47 P HA -0.109 nan 4.420 nan 0.000 0.220 47 P C 1.806 179.120 177.300 0.024 0.000 1.148 47 P CA 1.044 64.227 63.100 0.139 0.000 0.803 47 P CB -0.330 31.519 31.700 0.247 0.000 0.782 48 M N -1.771 117.600 119.600 -0.382 0.000 2.144 48 M HA -0.252 4.227 4.480 -0.001 0.000 0.260 48 M C 1.597 177.672 176.300 -0.374 0.000 1.067 48 M CA 1.960 56.829 55.300 -0.719 0.000 1.095 48 M CB -0.511 31.204 32.600 -1.474 0.000 1.365 48 M HN -0.107 nan 8.290 nan 0.000 0.406 49 Y N 0.223 120.463 120.300 -0.101 0.000 2.145 49 Y HA -0.255 4.295 4.550 -0.001 0.000 0.286 49 Y C 2.724 178.655 175.900 0.052 0.000 1.145 49 Y CA 2.039 60.131 58.100 -0.012 0.000 1.148 49 Y CB -0.922 37.552 38.460 0.024 0.000 0.981 49 Y HN 0.373 nan 8.280 nan 0.000 0.507 50 Q N 0.452 120.374 119.800 0.205 0.000 2.084 50 Q HA -0.267 4.072 4.340 -0.001 0.000 0.202 50 Q C 2.196 178.278 176.000 0.136 0.000 0.978 50 Q CA 1.716 57.617 55.803 0.163 0.000 0.844 50 Q CB -0.121 28.699 28.738 0.137 0.000 0.898 50 Q HN 0.615 nan 8.270 nan 0.000 0.426 51 E N 0.045 120.321 120.200 0.127 0.000 2.085 51 E HA -0.204 4.145 4.350 -0.001 0.000 0.194 51 E C 2.104 178.835 176.600 0.219 0.000 0.994 51 E CA 1.028 57.530 56.400 0.170 0.000 0.801 51 E CB -0.072 29.759 29.700 0.218 0.000 0.743 51 E HN 0.370 nan 8.360 nan 0.000 0.453 52 L N 0.368 121.670 121.223 0.133 0.000 2.056 52 L HA -0.179 4.161 4.340 -0.001 0.000 0.207 52 L C 2.480 179.427 176.870 0.128 0.000 1.078 52 L CA 0.875 55.787 54.840 0.121 0.000 0.749 52 L CB -0.303 41.742 42.059 -0.024 0.000 0.901 52 L HN 0.226 nan 8.230 nan 0.000 0.433 53 I N -0.537 120.095 120.570 0.103 0.000 2.252 53 I HA -0.238 3.931 4.170 -0.001 0.000 0.245 53 I C 2.355 178.497 176.117 0.043 0.000 1.102 53 I CA 1.398 62.727 61.300 0.049 0.000 1.385 53 I CB -0.139 37.927 38.000 0.111 0.000 1.064 53 I HN 0.251 nan 8.210 nan 0.000 0.414 54 E N 0.449 120.694 120.200 0.074 0.000 2.045 54 E HA -0.137 4.212 4.350 -0.001 0.000 0.190 54 E C 2.085 178.697 176.600 0.020 0.000 0.968 54 E CA 0.531 56.958 56.400 0.045 0.000 0.813 54 E CB -0.019 29.712 29.700 0.053 0.000 0.780 54 E HN 0.226 nan 8.360 nan 0.000 0.455 55 K N -0.005 120.414 120.400 0.032 0.000 2.296 55 K HA -0.063 4.256 4.320 -0.001 0.000 0.200 55 K C 0.629 177.080 176.600 -0.249 0.000 1.048 55 K CA 0.917 57.142 56.287 -0.104 0.000 0.966 55 K CB 0.266 32.693 32.500 -0.123 0.000 0.754 55 K HN 0.164 nan 8.250 nan 0.000 0.466 56 Y N 0.651 120.946 120.300 -0.008 0.000 2.531 56 Y HA 0.200 4.749 4.550 -0.001 0.000 0.249 56 Y C -0.124 175.755 175.900 -0.035 0.000 1.168 56 Y CA -0.509 57.581 58.100 -0.017 0.000 1.226 56 Y CB 0.884 39.335 38.460 -0.015 0.000 1.177 56 Y HN 0.007 nan 8.280 nan 0.000 0.527 57 Q N -0.122 119.713 119.800 0.058 0.000 2.434 57 Q HA -0.204 4.136 4.340 -0.001 0.000 0.299 57 Q C 0.315 176.301 176.000 -0.023 0.000 1.286 57 Q CA 0.788 56.590 55.803 -0.002 0.000 0.872 57 Q CB -1.461 27.269 28.738 -0.014 0.000 1.193 57 Q HN 0.523 nan 8.270 nan 0.000 0.466 58 A N 0.498 123.307 122.820 -0.019 0.000 2.466 58 A HA 0.228 4.547 4.320 -0.001 0.000 0.238 58 A C 0.454 177.930 177.584 -0.181 0.000 1.074 58 A CA 0.285 52.284 52.037 -0.063 0.000 0.774 58 A CB 0.340 19.317 19.000 -0.038 0.000 1.015 58 A HN 0.346 nan 8.150 nan 0.000 0.498 59 E N 0.285 120.401 120.200 -0.141 0.000 2.204 59 E HA 0.438 4.787 4.350 -0.001 0.000 0.276 59 E C -1.556 174.984 176.600 -0.099 0.000 0.974 59 E CA -0.518 55.787 56.400 -0.159 0.000 0.815 59 E CB 0.579 30.234 29.700 -0.075 0.000 1.119 59 E HN 0.554 nan 8.360 nan 0.000 0.393 60 Y N 3.442 123.711 120.300 -0.052 0.000 2.327 60 Y HA 0.381 4.931 4.550 -0.001 0.000 0.336 60 Y C 0.001 175.847 175.900 -0.091 0.000 1.035 60 Y CA -0.677 57.365 58.100 -0.096 0.000 1.165 60 Y CB 0.613 39.012 38.460 -0.102 0.000 1.181 60 Y HN 0.342 nan 8.280 nan 0.000 0.494 61 I N 2.397 123.003 120.570 0.060 0.000 2.569 61 I HA 0.540 4.709 4.170 -0.001 0.000 0.290 61 I C -0.224 175.859 176.117 -0.056 0.000 1.088 61 I CA -1.347 59.946 61.300 -0.011 0.000 1.047 61 I CB 1.894 39.876 38.000 -0.030 0.000 1.237 61 I HN 0.630 nan 8.210 nan 0.000 0.421 62 A N 4.069 126.849 122.820 -0.068 0.000 2.546 62 A HA 0.627 4.947 4.320 -0.001 0.000 0.243 62 A C 0.518 178.046 177.584 -0.094 0.000 1.063 62 A CA 0.792 52.775 52.037 -0.090 0.000 0.757 62 A CB -0.149 18.802 19.000 -0.081 0.000 0.991 62 A HN 0.989 nan 8.150 nan 0.000 0.503 63 G N 0.044 108.781 108.800 -0.105 0.000 2.976 63 G HA2 0.776 4.735 3.960 -0.001 0.000 0.276 63 G HA3 0.776 4.735 3.960 -0.001 0.000 0.276 63 G C 0.171 175.014 174.900 -0.095 0.000 1.207 63 G CA -0.024 45.020 45.100 -0.093 0.000 0.803 63 G HN 2.389 nan 8.290 nan 0.000 0.572 64 G N -1.297 107.457 108.800 -0.076 0.000 2.999 64 G HA2 0.209 4.168 3.960 -0.001 0.000 0.686 64 G HA3 0.209 4.168 3.960 -0.001 0.000 0.686 64 G C 0.829 175.747 174.900 0.029 0.000 1.057 64 G CA 0.664 45.741 45.100 -0.038 0.000 0.784 64 G HN 1.734 nan 8.290 nan 0.000 0.575 65 S N 0.793 116.566 115.700 0.122 0.000 2.351 65 S HA -0.126 4.344 4.470 -0.001 0.000 0.220 65 S C 2.669 177.386 174.600 0.195 0.000 1.035 65 S CA 2.609 60.933 58.200 0.208 0.000 1.031 65 S CB -0.257 63.193 63.200 0.417 0.000 0.928 65 S HN 1.336 nan 8.310 nan 0.000 0.433 66 V N 1.852 121.910 119.914 0.241 0.000 2.343 66 V HA -0.195 3.925 4.120 -0.001 0.000 0.247 66 V C 2.738 178.968 176.094 0.227 0.000 1.051 66 V CA 2.361 64.842 62.300 0.301 0.000 1.036 66 V CB -0.972 31.023 31.823 0.287 0.000 0.654 66 V HN 0.600 nan 8.190 nan 0.000 0.451 67 Q N -0.006 119.818 119.800 0.040 0.000 2.096 67 Q HA -0.257 4.082 4.340 -0.001 0.000 0.204 67 Q C 2.214 178.139 176.000 -0.125 0.000 0.982 67 Q CA 2.066 57.693 55.803 -0.293 0.000 0.850 67 Q CB -0.107 28.269 28.738 -0.603 0.000 0.901 67 Q HN 0.651 nan 8.270 nan 0.000 0.422 68 N N -0.185 118.480 118.700 -0.057 0.000 2.043 68 N HA -0.140 4.600 4.740 -0.001 0.000 0.193 68 N C 1.875 177.375 175.510 -0.018 0.000 1.037 68 N CA 1.746 54.771 53.050 -0.041 0.000 0.851 68 N CB -0.554 37.923 38.487 -0.016 0.000 1.027 68 N HN 0.137 nan 8.380 nan 0.000 0.422 69 S N 0.840 116.555 115.700 0.026 0.000 2.359 69 S HA -0.073 4.397 4.470 -0.001 0.000 0.224 69 S C 1.958 176.554 174.600 -0.006 0.000 1.035 69 S CA 0.744 58.944 58.200 -0.001 0.000 1.018 69 S CB -0.330 62.877 63.200 0.011 0.000 0.876 69 S HN 0.135 nan 8.310 nan 0.000 0.448 70 L N 1.366 122.611 121.223 0.036 0.000 2.131 70 L HA -0.008 4.331 4.340 -0.001 0.000 0.210 70 L C 2.419 179.292 176.870 0.005 0.000 1.092 70 L CA 1.527 56.383 54.840 0.027 0.000 0.759 70 L CB -0.565 41.540 42.059 0.078 0.000 0.903 70 L HN 0.179 nan 8.230 nan 0.000 0.435 71 R N -1.593 118.900 120.500 -0.012 0.000 2.062 71 R HA -0.067 4.272 4.340 -0.001 0.000 0.229 71 R C 2.203 178.542 176.300 0.064 0.000 1.128 71 R CA 1.141 57.237 56.100 -0.006 0.000 0.960 71 R CB -0.429 29.835 30.300 -0.060 0.000 0.855 71 R HN 0.162 nan 8.270 nan 0.000 0.432 72 V N 1.203 121.149 119.914 0.053 0.000 2.295 72 V HA -0.266 3.854 4.120 -0.001 0.000 0.246 72 V C 2.446 178.675 176.094 0.225 0.000 1.049 72 V CA 1.972 64.370 62.300 0.163 0.000 1.024 72 V CB -0.810 31.059 31.823 0.078 0.000 0.648 72 V HN 0.417 nan 8.190 nan 0.000 0.447 73 A N -0.664 122.205 122.820 0.080 0.000 1.859 73 A HA -0.322 3.998 4.320 -0.001 0.000 0.218 73 A C 2.195 179.802 177.584 0.038 0.000 1.209 73 A CA 2.162 54.212 52.037 0.022 0.000 0.639 73 A CB -0.723 18.250 19.000 -0.044 0.000 0.835 73 A HN 0.513 nan 8.150 nan 0.000 0.450 74 Q N -1.796 118.034 119.800 0.050 0.000 2.112 74 Q HA -0.243 4.096 4.340 -0.001 0.000 0.206 74 Q C 1.873 177.930 176.000 0.096 0.000 0.987 74 Q CA 1.921 57.750 55.803 0.043 0.000 0.858 74 Q CB -0.525 28.234 28.738 0.035 0.000 0.905 74 Q HN 0.913 nan 8.270 nan 0.000 0.420 75 W N 1.226 122.508 121.300 -0.030 0.000 2.335 75 W HA -0.198 4.462 4.660 -0.001 0.000 0.311 75 W C 1.834 178.359 176.519 0.010 0.000 1.213 75 W CA 1.516 58.854 57.345 -0.011 0.000 1.274 75 W CB -0.583 28.871 29.460 -0.009 0.000 1.148 75 W HN 0.076 nan 8.180 nan 0.000 0.498 76 I N 0.423 120.874 120.570 -0.198 0.000 2.179 76 I HA -0.343 3.826 4.170 -0.001 0.000 0.242 76 I C 2.501 178.460 176.117 -0.263 0.000 1.088 76 I CA 1.515 62.592 61.300 -0.372 0.000 1.357 76 I CB -0.859 37.050 38.000 -0.152 0.000 1.051 76 I HN -0.037 nan 8.210 nan 0.000 0.409 77 L N 0.111 121.244 121.223 -0.151 0.000 2.265 77 L HA -0.170 4.170 4.340 -0.001 0.000 0.215 77 L C 0.704 177.502 176.870 -0.120 0.000 1.117 77 L CA 0.387 55.149 54.840 -0.130 0.000 0.782 77 L CB -0.484 41.518 42.059 -0.095 0.000 0.914 77 L HN 0.368 nan 8.230 nan 0.000 0.441 78 Q N 0.998 120.727 119.800 -0.118 0.000 2.406 78 Q HA -0.248 4.091 4.340 -0.001 0.000 0.339 78 Q C 0.071 176.036 176.000 -0.058 0.000 1.337 78 Q CA 1.059 56.812 55.803 -0.085 0.000 0.985 78 Q CB -1.324 27.347 28.738 -0.112 0.000 1.216 78 Q HN 0.531 nan 8.270 nan 0.000 0.415 79 R N 0.241 120.715 120.500 -0.044 0.000 2.912 79 R HA 0.270 4.609 4.340 -0.001 0.000 0.278 79 R C -2.823 173.461 176.300 -0.027 0.000 1.533 79 R CA -1.675 54.404 56.100 -0.036 0.000 1.061 79 R CB 1.350 31.623 30.300 -0.044 0.000 1.313 79 R HN -0.142 nan 8.270 nan 0.000 0.443 80 P HA 0.030 nan 4.420 nan 0.000 0.264 80 P C -0.547 176.738 177.300 -0.024 0.000 1.183 80 P CA 0.401 63.491 63.100 -0.017 0.000 0.763 80 P CB 0.451 32.145 31.700 -0.010 0.000 0.807 81 R N -0.395 120.082 120.500 -0.037 0.000 3.919 81 R HA -0.146 4.193 4.340 -0.001 0.000 0.412 81 R C 0.928 177.197 176.300 -0.052 0.000 1.102 81 R CA 1.120 57.188 56.100 -0.052 0.000 1.082 81 R CB -3.037 27.244 30.300 -0.031 0.000 1.671 81 R HN 0.452 nan 8.270 nan 0.000 0.540 82 T N -0.131 114.396 114.554 -0.045 0.000 2.857 82 T HA 0.082 4.431 4.350 -0.001 0.000 0.266 82 T C 1.000 175.666 174.700 -0.055 0.000 1.048 82 T CA 1.385 63.461 62.100 -0.041 0.000 1.139 82 T CB 0.116 68.958 68.868 -0.044 0.000 0.874 82 T HN 0.509 nan 8.240 nan 0.000 0.455 83 A N 0.922 123.702 122.820 -0.067 0.000 2.317 83 A HA 0.711 5.030 4.320 -0.001 0.000 0.327 83 A C -0.599 176.910 177.584 -0.125 0.000 1.178 83 A CA -0.672 51.322 52.037 -0.072 0.000 0.817 83 A CB 0.515 19.492 19.000 -0.039 0.000 1.189 83 A HN 0.398 nan 8.150 nan 0.000 0.489 84 I N 2.005 122.467 120.570 -0.180 0.000 2.378 84 I HA 0.333 4.503 4.170 -0.001 0.000 0.291 84 I C -0.901 175.037 176.117 -0.299 0.000 0.992 84 I CA -0.295 60.793 61.300 -0.355 0.000 1.154 84 I CB 1.578 39.222 38.000 -0.593 0.000 1.315 84 I HN 0.689 nan 8.210 nan 0.000 0.448 85 F N 7.288 126.987 119.950 -0.419 0.000 2.427 85 F HA 0.594 5.121 4.527 -0.001 0.000 0.346 85 F C -1.256 174.362 175.800 -0.303 0.000 1.120 85 F CA -0.528 57.311 58.000 -0.269 0.000 1.033 85 F CB 0.723 39.654 39.000 -0.116 0.000 1.126 85 F HN 0.139 nan 8.300 nan 0.000 0.462 86 F N 4.016 123.511 119.950 -0.757 0.000 2.458 86 F HA 0.797 5.324 4.527 -0.001 0.000 0.336 86 F C 0.473 175.837 175.800 -0.726 0.000 1.114 86 F CA -0.778 57.004 58.000 -0.363 0.000 0.987 86 F CB 1.758 40.776 39.000 0.030 0.000 1.130 86 F HN 0.686 nan 8.300 nan 0.000 0.458 87 G N 0.476 109.416 108.800 0.233 0.000 2.356 87 G HA2 0.402 4.361 3.960 -0.001 0.000 0.294 87 G HA3 0.402 4.361 3.960 -0.001 0.000 0.294 87 G C -2.386 172.821 174.900 0.513 0.000 1.423 87 G CA -0.791 44.488 45.100 0.298 0.000 0.806 87 G HN 0.786 nan 8.290 nan 0.000 0.527 88 C N 1.104 120.643 119.300 0.397 0.000 2.345 88 C HA 0.855 5.314 4.460 -0.001 0.000 0.323 88 C C 0.453 175.458 174.990 0.025 0.000 1.276 88 C CA 0.052 59.192 59.018 0.203 0.000 1.543 88 C CB -0.288 27.586 27.740 0.224 0.000 2.211 88 C HN 1.235 nan 8.230 nan 0.000 0.493 89 V N 4.236 124.089 119.914 -0.102 0.000 3.103 89 V HA 1.000 5.119 4.120 -0.001 0.000 0.318 89 V C 0.531 176.580 176.094 -0.076 0.000 1.114 89 V CA -0.032 62.159 62.300 -0.181 0.000 1.020 89 V CB 1.085 32.648 31.823 -0.432 0.000 1.085 89 V HN 1.052 nan 8.190 nan 0.000 0.446 90 G N 0.203 108.965 108.800 -0.064 0.000 2.563 90 G HA2 0.479 4.439 3.960 -0.001 0.000 0.283 90 G HA3 0.479 4.439 3.960 -0.001 0.000 0.283 90 G C -0.523 174.362 174.900 -0.025 0.000 1.309 90 G CA -0.702 44.375 45.100 -0.038 0.000 1.022 90 G HN 0.817 nan 8.290 nan 0.000 0.501 91 Q N 0.947 120.736 119.800 -0.020 0.000 2.636 91 Q HA 0.308 4.648 4.340 -0.001 0.000 0.233 91 Q C -1.146 174.839 176.000 -0.025 0.000 1.143 91 Q CA -0.456 55.343 55.803 -0.006 0.000 0.969 91 Q CB 0.810 29.551 28.738 0.004 0.000 1.185 91 Q HN 0.711 nan 8.270 nan 0.000 0.546 92 D N -1.743 118.639 120.400 -0.030 0.000 2.779 92 D HA 0.011 4.651 4.640 -0.001 0.000 0.331 92 D C 0.366 176.635 176.300 -0.053 0.000 1.331 92 D CA -0.729 53.231 54.000 -0.067 0.000 0.866 92 D CB 0.430 41.153 40.800 -0.130 0.000 1.409 92 D HN 0.059 nan 8.370 nan 0.000 0.486 93 E N -1.383 118.756 120.200 -0.102 0.000 2.077 93 E HA -0.187 4.162 4.350 -0.001 0.000 0.193 93 E C 1.263 177.889 176.600 0.044 0.000 0.989 93 E CA 1.229 57.598 56.400 -0.053 0.000 0.800 93 E CB -0.123 29.512 29.700 -0.109 0.000 0.746 93 E HN 0.366 nan 8.360 nan 0.000 0.452 94 Y N -0.038 120.177 120.300 -0.141 0.000 2.224 94 Y HA -0.140 4.410 4.550 -0.001 0.000 0.289 94 Y C 2.260 178.078 175.900 -0.135 0.000 1.146 94 Y CA 0.854 58.837 58.100 -0.196 0.000 1.182 94 Y CB -1.105 37.218 38.460 -0.229 0.000 0.983 94 Y HN 0.096 nan 8.280 nan 0.000 0.524 95 A N 0.082 122.936 122.820 0.057 0.000 1.933 95 A HA -0.206 4.114 4.320 -0.001 0.000 0.218 95 A C 2.446 180.074 177.584 0.074 0.000 1.175 95 A CA 1.674 53.717 52.037 0.010 0.000 0.628 95 A CB -0.687 18.309 19.000 -0.006 0.000 0.814 95 A HN 0.417 nan 8.150 nan 0.000 0.444 96 R N -0.132 120.408 120.500 0.066 0.000 2.075 96 R HA -0.055 4.284 4.340 -0.001 0.000 0.232 96 R C 1.857 178.195 176.300 0.063 0.000 1.126 96 R CA 1.652 57.795 56.100 0.071 0.000 0.963 96 R CB -0.434 29.897 30.300 0.051 0.000 0.858 96 R HN 0.513 nan 8.270 nan 0.000 0.435 97 I N 0.932 121.529 120.570 0.044 0.000 2.163 97 I HA -0.331 3.838 4.170 -0.001 0.000 0.243 97 I C 2.178 178.305 176.117 0.017 0.000 1.085 97 I CA 1.373 62.685 61.300 0.019 0.000 1.347 97 I CB -0.246 37.742 38.000 -0.020 0.000 1.044 97 I HN 0.246 nan 8.210 nan 0.000 0.408 98 L N -0.192 121.046 121.223 0.025 0.000 2.056 98 L HA -0.169 4.170 4.340 -0.001 0.000 0.207 98 L C 2.679 179.634 176.870 0.142 0.000 1.078 98 L CA 1.127 55.998 54.840 0.051 0.000 0.749 98 L CB -0.694 41.377 42.059 0.019 0.000 0.901 98 L HN 0.252 nan 8.230 nan 0.000 0.433 99 E N 0.569 120.905 120.200 0.227 0.000 2.058 99 E HA -0.233 4.117 4.350 -0.001 0.000 0.194 99 E C 2.035 178.671 176.600 0.059 0.000 0.997 99 E CA 1.460 57.979 56.400 0.198 0.000 0.801 99 E CB 0.064 29.893 29.700 0.215 0.000 0.746 99 E HN 0.531 nan 8.360 nan 0.000 0.450 100 E N -0.145 120.086 120.200 0.052 0.000 2.028 100 E HA -0.155 4.195 4.350 -0.001 0.000 0.191 100 E C 2.213 178.815 176.600 0.003 0.000 0.988 100 E CA 0.694 57.108 56.400 0.024 0.000 0.799 100 E CB -0.003 29.712 29.700 0.026 0.000 0.755 100 E HN 0.064 nan 8.360 nan 0.000 0.447 101 R N 0.498 120.996 120.500 -0.003 0.000 2.081 101 R HA -0.063 4.276 4.340 -0.001 0.000 0.235 101 R C 2.232 178.508 176.300 -0.041 0.000 1.131 101 R CA 1.216 57.301 56.100 -0.026 0.000 0.960 101 R CB -0.887 29.389 30.300 -0.039 0.000 0.856 101 R HN 0.160 nan 8.270 nan 0.000 0.436 102 A N 0.533 123.325 122.820 -0.047 0.000 1.877 102 A HA -0.135 4.185 4.320 -0.001 0.000 0.216 102 A C 2.346 179.888 177.584 -0.069 0.000 1.186 102 A CA 2.049 54.038 52.037 -0.081 0.000 0.620 102 A CB -0.930 17.995 19.000 -0.125 0.000 0.822 102 A HN 0.297 nan 8.150 nan 0.000 0.443 103 T N 0.421 114.938 114.554 -0.061 0.000 2.746 103 T HA -0.145 4.204 4.350 -0.001 0.000 0.267 103 T C 2.318 177.003 174.700 -0.025 0.000 1.039 103 T CA 2.085 64.154 62.100 -0.050 0.000 1.142 103 T CB -0.377 68.467 68.868 -0.041 0.000 0.866 103 T HN 0.798 nan 8.240 nan 0.000 0.444 104 S N 1.690 117.382 115.700 -0.015 0.000 2.428 104 S HA -0.037 4.433 4.470 -0.001 0.000 0.230 104 S C 1.808 176.416 174.600 0.013 0.000 1.014 104 S CA 0.634 58.834 58.200 0.000 0.000 0.957 104 S CB -0.345 62.855 63.200 0.001 0.000 0.784 104 S HN 0.365 nan 8.310 nan 0.000 0.499 105 N N 1.564 120.268 118.700 0.006 0.000 2.494 105 N HA 0.120 4.860 4.740 -0.001 0.000 0.182 105 N C 1.328 176.865 175.510 0.044 0.000 1.076 105 N CA 0.988 54.062 53.050 0.039 0.000 0.908 105 N CB 0.126 38.624 38.487 0.018 0.000 0.967 105 N HN 0.744 nan 8.380 nan 0.000 0.449 106 G N -0.412 108.393 108.800 0.009 0.000 2.179 106 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.220 106 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.220 106 G C -0.059 174.824 174.900 -0.028 0.000 0.990 106 G CA -0.055 45.043 45.100 -0.003 0.000 0.646 106 G HN 0.144 nan 8.290 nan 0.000 0.517 107 V N 1.594 121.482 119.914 -0.043 0.000 2.572 107 V HA 0.273 4.393 4.120 -0.001 0.000 0.291 107 V C 0.927 176.960 176.094 -0.102 0.000 1.039 107 V CA -0.169 62.088 62.300 -0.071 0.000 1.055 107 V CB 1.361 33.135 31.823 -0.081 0.000 0.969 107 V HN 0.419 nan 8.190 nan 0.000 0.482 108 N N 5.173 123.794 118.700 -0.131 0.000 2.466 108 N HA 0.058 4.798 4.740 -0.001 0.000 0.263 108 N C -0.554 174.814 175.510 -0.236 0.000 1.178 108 N CA -0.015 52.926 53.050 -0.181 0.000 0.983 108 N CB 0.516 38.863 38.487 -0.233 0.000 1.331 108 N HN 0.436 nan 8.380 nan 0.000 0.500 109 V N 4.095 123.873 119.914 -0.227 0.000 2.427 109 V HA 0.124 4.244 4.120 -0.001 0.000 0.268 109 V C 0.410 176.335 176.094 -0.281 0.000 1.046 109 V CA -0.160 61.944 62.300 -0.327 0.000 0.970 109 V CB 0.923 32.427 31.823 -0.530 0.000 1.001 109 V HN 0.503 nan 8.190 nan 0.000 0.476 110 Q N 4.334 124.015 119.800 -0.200 0.000 2.815 110 Q HA 0.313 4.653 4.340 -0.001 0.000 0.329 110 Q C -1.043 175.197 176.000 0.399 0.000 1.037 110 Q CA -0.423 55.411 55.803 0.052 0.000 1.002 110 Q CB 0.793 29.499 28.738 -0.053 0.000 1.274 110 Q HN 0.670 nan 8.270 nan 0.000 0.452 111 Y N 0.863 121.353 120.300 0.316 0.000 2.442 111 Y HA 0.085 4.634 4.550 -0.001 0.000 0.330 111 Y C 1.140 177.151 175.900 0.185 0.000 1.129 111 Y CA -0.451 57.818 58.100 0.281 0.000 1.365 111 Y CB 0.439 39.026 38.460 0.212 0.000 1.233 111 Y HN 0.330 nan 8.280 nan 0.000 0.529 112 Q N 3.352 123.145 119.800 -0.010 0.000 2.373 112 Q HA 0.226 4.565 4.340 -0.001 0.000 0.255 112 Q C -0.614 175.388 176.000 0.003 0.000 0.980 112 Q CA -0.612 55.005 55.803 -0.311 0.000 0.882 112 Q CB 0.617 28.883 28.738 -0.787 0.000 1.249 112 Q HN 0.505 nan 8.270 nan 0.000 0.438 113 R N 1.883 122.398 120.500 0.025 0.000 2.393 113 R HA 0.326 4.665 4.340 -0.001 0.000 0.310 113 R C -1.027 175.278 176.300 0.008 0.000 0.968 113 R CA -0.413 55.710 56.100 0.039 0.000 0.867 113 R CB 1.829 32.170 30.300 0.068 0.000 1.124 113 R HN 0.597 nan 8.270 nan 0.000 0.450 114 S N 0.965 116.666 115.700 0.001 0.000 2.437 114 S HA 0.483 4.953 4.470 -0.001 0.000 0.305 114 S C 0.660 175.258 174.600 -0.004 0.000 1.109 114 S CA -0.314 57.883 58.200 -0.004 0.000 1.099 114 S CB 1.423 64.619 63.200 -0.006 0.000 1.004 114 S HN 0.661 nan 8.310 nan 0.000 0.475 115 A N 3.347 126.165 122.820 -0.002 0.000 2.147 115 A HA 0.127 4.446 4.320 -0.001 0.000 0.211 115 A C 1.997 179.575 177.584 -0.010 0.000 1.160 115 A CA 1.080 53.114 52.037 -0.005 0.000 0.781 115 A CB -0.697 18.303 19.000 0.000 0.000 0.842 115 A HN 0.928 nan 8.150 nan 0.000 0.475 116 T N -3.189 111.359 114.554 -0.010 0.000 3.035 116 T HA 0.173 4.523 4.350 -0.001 0.000 0.259 116 T C 0.784 175.475 174.700 -0.015 0.000 1.078 116 T CA 0.893 62.986 62.100 -0.011 0.000 1.132 116 T CB -0.111 68.752 68.868 -0.007 0.000 0.900 116 T HN 0.147 nan 8.240 nan 0.000 0.480 117 S N 2.887 118.578 115.700 -0.016 0.000 2.532 117 S HA 0.639 5.108 4.470 -0.001 0.000 0.301 117 S C -2.796 171.785 174.600 -0.032 0.000 1.083 117 S CA -1.341 56.846 58.200 -0.022 0.000 1.025 117 S CB 1.973 65.164 63.200 -0.015 0.000 1.056 117 S HN 0.298 nan 8.310 nan 0.000 0.494 118 P HA 0.157 nan 4.420 nan 0.000 0.274 118 P C -0.555 176.721 177.300 -0.039 0.000 1.231 118 P CA -0.327 62.737 63.100 -0.060 0.000 0.790 118 P CB -0.030 31.620 31.700 -0.084 0.000 0.951 119 T N 1.450 115.989 114.554 -0.026 0.000 2.891 119 T HA 0.142 4.492 4.350 -0.001 0.000 0.296 119 T C 1.181 175.881 174.700 -0.001 0.000 1.025 119 T CA 0.688 62.782 62.100 -0.010 0.000 1.149 119 T CB -0.288 68.591 68.868 0.017 0.000 1.007 119 T HN 0.579 nan 8.240 nan 0.000 0.528 120 G N 2.656 111.427 108.800 -0.048 0.000 2.614 120 G HA2 0.459 4.418 3.960 -0.001 0.000 0.239 120 G HA3 0.459 4.418 3.960 -0.001 0.000 0.239 120 G C 0.231 175.051 174.900 -0.134 0.000 1.240 120 G CA -0.489 44.560 45.100 -0.085 0.000 0.842 120 G HN 0.907 nan 8.290 nan 0.000 0.584 121 T N -2.853 111.581 114.554 -0.200 0.000 2.906 121 T HA 0.506 4.855 4.350 -0.001 0.000 0.295 121 T C -0.866 173.752 174.700 -0.136 0.000 1.075 121 T CA -0.933 61.031 62.100 -0.227 0.000 1.005 121 T CB 1.756 70.429 68.868 -0.325 0.000 1.136 121 T HN 0.767 nan 8.240 nan 0.000 0.498 122 C N 2.468 121.734 119.300 -0.058 0.000 2.346 122 C HA 0.815 5.275 4.460 -0.001 0.000 0.326 122 C C 0.631 175.678 174.990 0.095 0.000 1.224 122 C CA -0.376 58.652 59.018 0.016 0.000 1.408 122 C CB -0.902 26.800 27.740 -0.065 0.000 2.089 122 C HN 1.217 nan 8.230 nan 0.000 0.456 123 A N 5.393 128.329 122.820 0.194 0.000 2.451 123 A HA 0.529 4.848 4.320 -0.001 0.000 0.266 123 A C -0.219 177.342 177.584 -0.039 0.000 1.119 123 A CA -0.015 52.047 52.037 0.040 0.000 0.786 123 A CB 0.162 19.049 19.000 -0.188 0.000 1.061 123 A HN 0.990 nan 8.150 nan 0.000 0.503 124 V N 5.385 125.274 119.914 -0.043 0.000 2.293 124 V HA 0.223 4.343 4.120 -0.001 0.000 0.275 124 V C -0.140 175.909 176.094 -0.074 0.000 1.021 124 V CA -0.112 62.158 62.300 -0.050 0.000 0.815 124 V CB 0.483 32.285 31.823 -0.036 0.000 1.025 124 V HN 0.715 nan 8.190 nan 0.000 0.448 125 L N 5.442 126.612 121.223 -0.088 0.000 2.259 125 L HA 0.486 4.826 4.340 -0.001 0.000 0.288 125 L C -0.279 176.547 176.870 -0.073 0.000 1.051 125 L CA -0.472 54.303 54.840 -0.108 0.000 0.824 125 L CB 1.415 43.396 42.059 -0.130 0.000 1.206 125 L HN 0.324 nan 8.230 nan 0.000 0.429 126 V N 2.764 122.639 119.914 -0.065 0.000 2.383 126 V HA 0.360 4.479 4.120 -0.001 0.000 0.275 126 V C 0.401 176.473 176.094 -0.036 0.000 1.036 126 V CA -0.142 62.133 62.300 -0.041 0.000 0.889 126 V CB 1.608 33.411 31.823 -0.032 0.000 0.985 126 V HN 0.801 nan 8.190 nan 0.000 0.459 127 T N 3.733 118.271 114.554 -0.026 0.000 3.066 127 T HA 0.612 4.962 4.350 -0.001 0.000 0.318 127 T C 0.317 175.012 174.700 -0.008 0.000 0.979 127 T CA 0.793 62.884 62.100 -0.016 0.000 1.025 127 T CB 0.477 69.333 68.868 -0.021 0.000 1.002 127 T HN 1.616 nan 8.240 nan 0.000 0.453 128 G N 4.295 113.094 108.800 -0.002 0.000 2.536 128 G HA2 -0.331 3.629 3.960 -0.001 0.000 0.280 128 G HA3 -0.331 3.629 3.960 -0.001 0.000 0.280 128 G C 0.902 175.799 174.900 -0.005 0.000 1.152 128 G CA 0.978 46.078 45.100 -0.001 0.000 0.970 128 G HN 1.694 nan 8.290 nan 0.000 0.549 129 T N -0.610 113.941 114.554 -0.005 0.000 3.086 129 T HA 0.424 4.774 4.350 -0.001 0.000 0.250 129 T C 0.963 175.658 174.700 -0.009 0.000 1.074 129 T CA 1.222 63.318 62.100 -0.007 0.000 0.988 129 T CB 0.310 69.175 68.868 -0.006 0.000 0.988 129 T HN 0.684 nan 8.240 nan 0.000 0.530 130 Q N 1.422 121.217 119.800 -0.009 0.000 2.214 130 Q HA 0.546 4.886 4.340 -0.001 0.000 0.251 130 Q C -0.417 175.575 176.000 -0.014 0.000 0.936 130 Q CA -0.766 55.032 55.803 -0.009 0.000 0.894 130 Q CB 1.329 30.064 28.738 -0.006 0.000 1.252 130 Q HN 0.396 nan 8.270 nan 0.000 0.448 131 R N 0.511 121.003 120.500 -0.012 0.000 2.513 131 R HA 0.532 4.871 4.340 -0.001 0.000 0.301 131 R C -1.079 175.213 176.300 -0.012 0.000 0.968 131 R CA -0.617 55.473 56.100 -0.017 0.000 0.872 131 R CB 1.889 32.180 30.300 -0.014 0.000 1.177 131 R HN 0.368 nan 8.270 nan 0.000 0.444 132 S N 3.267 118.953 115.700 -0.024 0.000 2.473 132 S HA 0.575 5.044 4.470 -0.001 0.000 0.307 132 S C -1.055 173.523 174.600 -0.036 0.000 1.094 132 S CA -0.712 57.475 58.200 -0.022 0.000 1.070 132 S CB 0.728 63.911 63.200 -0.027 0.000 1.019 132 S HN 0.353 nan 8.310 nan 0.000 0.480 133 L N 3.525 124.736 121.223 -0.020 0.000 2.346 133 L HA 0.612 4.952 4.340 -0.001 0.000 0.276 133 L C -0.474 176.365 176.870 -0.052 0.000 1.006 133 L CA -0.587 54.238 54.840 -0.026 0.000 0.817 133 L CB 1.186 43.252 42.059 0.012 0.000 1.272 133 L HN 0.822 nan 8.230 nan 0.000 0.421 134 C N 3.290 122.545 119.300 -0.075 0.000 2.407 134 C HA 0.846 5.306 4.460 -0.001 0.000 0.328 134 C C 0.136 175.134 174.990 0.014 0.000 1.137 134 C CA -0.689 58.266 59.018 -0.104 0.000 1.390 134 C CB -0.018 27.581 27.740 -0.235 0.000 1.989 134 C HN 0.906 nan 8.230 nan 0.000 0.432 135 A N 4.935 127.743 122.820 -0.020 0.000 2.276 135 A HA 0.569 4.888 4.320 -0.001 0.000 0.300 135 A C -0.100 177.487 177.584 0.004 0.000 1.235 135 A CA -0.136 51.889 52.037 -0.020 0.000 0.867 135 A CB 0.209 19.148 19.000 -0.101 0.000 1.137 135 A HN 0.896 nan 8.150 nan 0.000 0.527 136 N N 3.100 121.786 118.700 -0.023 0.000 2.678 136 N HA 0.258 4.998 4.740 -0.001 0.000 0.231 136 N C 0.489 175.943 175.510 -0.092 0.000 1.038 136 N CA -0.600 52.403 53.050 -0.078 0.000 0.932 136 N CB 0.358 38.672 38.487 -0.289 0.000 1.176 136 N HN 0.397 nan 8.380 nan 0.000 0.511 137 L N 3.084 124.285 121.223 -0.037 0.000 2.083 137 L HA 0.035 4.374 4.340 -0.001 0.000 0.209 137 L C 1.864 178.720 176.870 -0.023 0.000 1.083 137 L CA 1.694 56.522 54.840 -0.019 0.000 0.752 137 L CB -1.811 40.261 42.059 0.022 0.000 0.899 137 L HN 0.750 nan 8.230 nan 0.000 0.433 138 A N -0.396 122.409 122.820 -0.025 0.000 5.251 138 A HA -0.435 3.884 4.320 -0.001 0.000 0.334 138 A C 2.071 179.652 177.584 -0.004 0.000 1.764 138 A CA 2.772 54.795 52.037 -0.024 0.000 0.708 138 A CB -2.075 16.895 19.000 -0.050 0.000 1.420 138 A HN 0.610 nan 8.150 nan 0.000 0.394 139 A N -1.240 121.574 122.820 -0.010 0.000 2.070 139 A HA 0.258 4.578 4.320 -0.001 0.000 0.220 139 A C 2.642 180.248 177.584 0.037 0.000 1.159 139 A CA 2.586 54.625 52.037 0.004 0.000 0.656 139 A CB -1.274 17.717 19.000 -0.015 0.000 0.800 139 A HN 2.360 nan 8.150 nan 0.000 0.453 140 A N 0.299 123.144 122.820 0.041 0.000 1.940 140 A HA -0.224 4.095 4.320 -0.001 0.000 0.219 140 A C 1.915 179.568 177.584 0.114 0.000 1.176 140 A CA 1.800 53.895 52.037 0.096 0.000 0.631 140 A CB -0.584 18.467 19.000 0.086 0.000 0.814 140 A HN 0.505 nan 8.150 nan 0.000 0.446 141 N N 0.172 118.912 118.700 0.068 0.000 2.550 141 N HA -0.080 4.659 4.740 -0.001 0.000 0.186 141 N C 0.158 175.707 175.510 0.066 0.000 1.110 141 N CA 0.824 53.907 53.050 0.055 0.000 0.912 141 N CB -0.191 38.317 38.487 0.035 0.000 0.968 141 N HN 0.400 nan 8.380 nan 0.000 0.448 142 D N -0.897 119.548 120.400 0.076 0.000 2.339 142 D HA -0.030 4.610 4.640 -0.001 0.000 0.217 142 D C 0.110 176.455 176.300 0.075 0.000 1.050 142 D CA -0.178 53.854 54.000 0.054 0.000 0.856 142 D CB -0.239 40.574 40.800 0.023 0.000 0.922 142 D HN 0.153 nan 8.370 nan 0.000 0.518 143 F N 2.626 122.573 119.950 -0.005 0.000 2.629 143 F HA 0.007 4.533 4.527 -0.001 0.000 0.377 143 F C 0.951 176.756 175.800 0.008 0.000 1.101 143 F CA 0.251 58.260 58.000 0.015 0.000 1.301 143 F CB 0.543 39.600 39.000 0.094 0.000 1.062 143 F HN -0.206 nan 8.300 nan 0.000 0.583 144 T N 3.431 117.703 114.554 -0.470 0.000 2.907 144 T HA 0.432 4.782 4.350 -0.001 0.000 0.292 144 T C -2.237 172.272 174.700 -0.319 0.000 1.043 144 T CA -1.989 59.976 62.100 -0.225 0.000 1.003 144 T CB 1.985 70.770 68.868 -0.139 0.000 1.084 144 T HN 0.255 nan 8.240 nan 0.000 0.483 145 P HA -0.122 nan 4.420 nan 0.000 0.218 145 P C 1.415 178.660 177.300 -0.092 0.000 1.148 145 P CA 0.988 64.081 63.100 -0.012 0.000 0.822 145 P CB 0.104 31.804 31.700 -0.000 0.000 0.784 146 E N -1.257 118.880 120.200 -0.104 0.000 2.204 146 E HA -0.244 4.105 4.350 -0.001 0.000 0.195 146 E C 1.950 178.486 176.600 -0.106 0.000 0.990 146 E CA 0.996 57.343 56.400 -0.089 0.000 0.821 146 E CB -1.530 28.131 29.700 -0.066 0.000 0.750 146 E HN 0.524 nan 8.360 nan 0.000 0.477 147 H N 1.191 120.094 119.070 -0.277 0.000 2.390 147 H HA -0.064 4.492 4.556 -0.001 0.000 0.298 147 H C 1.868 177.060 175.328 -0.227 0.000 1.106 147 H CA 1.234 57.114 56.048 -0.280 0.000 1.297 147 H CB 0.116 29.571 29.762 -0.512 0.000 1.375 147 H HN 0.146 nan 8.280 nan 0.000 0.509 148 L N 0.117 121.172 121.223 -0.279 0.000 2.554 148 L HA 0.008 4.348 4.340 -0.001 0.000 0.226 148 L C 2.035 178.779 176.870 -0.211 0.000 1.137 148 L CA 0.360 54.998 54.840 -0.337 0.000 0.863 148 L CB 0.031 41.948 42.059 -0.237 0.000 0.985 148 L HN 0.132 nan 8.230 nan 0.000 0.451 149 R N -0.236 120.169 120.500 -0.158 0.000 2.362 149 R HA 0.103 4.443 4.340 -0.001 0.000 0.227 149 R C 0.998 177.243 176.300 -0.092 0.000 0.905 149 R CA -0.074 55.964 56.100 -0.104 0.000 1.067 149 R CB 0.401 30.653 30.300 -0.080 0.000 1.078 149 R HN 0.279 nan 8.270 nan 0.000 0.516 150 S N 0.079 115.709 115.700 -0.117 0.000 2.576 150 S HA -0.024 4.445 4.470 -0.001 0.000 0.272 150 S C 0.548 175.104 174.600 -0.073 0.000 1.352 150 S CA -0.346 57.801 58.200 -0.088 0.000 1.021 150 S CB 1.129 64.269 63.200 -0.101 0.000 0.887 150 S HN 0.032 nan 8.310 nan 0.000 0.542 151 D N 2.165 122.529 120.400 -0.060 0.000 2.104 151 D HA 0.027 4.666 4.640 -0.001 0.000 0.194 151 D C 2.146 178.390 176.300 -0.093 0.000 0.994 151 D CA 1.899 55.861 54.000 -0.063 0.000 0.830 151 D CB -0.695 40.074 40.800 -0.053 0.000 0.959 151 D HN 0.754 nan 8.370 nan 0.000 0.452 152 G N -0.069 108.669 108.800 -0.103 0.000 2.421 152 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.216 152 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.216 152 G C 1.425 176.202 174.900 -0.206 0.000 1.171 152 G CA 0.772 45.755 45.100 -0.196 0.000 0.775 152 G HN 0.283 nan 8.290 nan 0.000 0.543 153 N N 0.179 118.879 118.700 0.000 0.000 2.216 153 N HA -0.057 4.682 4.740 -0.001 0.000 0.183 153 N C 2.281 177.859 175.510 0.113 0.000 1.017 153 N CA 0.733 53.893 53.050 0.184 0.000 0.861 153 N CB -0.151 38.325 38.487 -0.018 0.000 0.986 153 N HN 0.369 nan 8.380 nan 0.000 0.428 154 R N 1.345 121.844 120.500 -0.001 0.000 2.115 154 R HA 0.040 4.379 4.340 -0.001 0.000 0.230 154 R C 1.977 178.304 176.300 0.045 0.000 1.111 154 R CA 1.350 57.457 56.100 0.011 0.000 0.976 154 R CB -0.256 30.029 30.300 -0.025 0.000 0.870 154 R HN 0.077 nan 8.270 nan 0.000 0.445 155 A N 0.654 123.468 122.820 -0.009 0.000 1.930 155 A HA -0.104 4.216 4.320 -0.001 0.000 0.217 155 A C 1.706 179.335 177.584 0.074 0.000 1.175 155 A CA 0.778 52.804 52.037 -0.019 0.000 0.627 155 A CB -0.660 18.268 19.000 -0.120 0.000 0.815 155 A HN 0.412 nan 8.150 nan 0.000 0.443 156 Y N 0.276 120.659 120.300 0.138 0.000 2.165 156 Y HA -0.168 4.381 4.550 -0.001 0.000 0.286 156 Y C 2.208 178.246 175.900 0.231 0.000 1.155 156 Y CA 1.071 59.283 58.100 0.186 0.000 1.164 156 Y CB -0.657 37.978 38.460 0.292 0.000 0.978 156 Y HN 0.198 nan 8.280 nan 0.000 0.513 157 L N -0.727 120.752 121.223 0.427 0.000 2.044 157 L HA -0.238 4.102 4.340 -0.001 0.000 0.205 157 L C 2.373 179.457 176.870 0.356 0.000 1.075 157 L CA 1.337 56.437 54.840 0.434 0.000 0.747 157 L CB -0.681 41.557 42.059 0.298 0.000 0.903 157 L HN 0.222 nan 8.230 nan 0.000 0.435 158 Q N -0.225 119.707 119.800 0.219 0.000 2.135 158 Q HA -0.159 4.181 4.340 -0.001 0.000 0.204 158 Q C 2.045 178.134 176.000 0.149 0.000 0.981 158 Q CA 1.470 57.368 55.803 0.157 0.000 0.856 158 Q CB -0.337 28.455 28.738 0.089 0.000 0.902 158 Q HN 0.592 nan 8.270 nan 0.000 0.425 159 G N -0.030 108.861 108.800 0.153 0.000 2.985 159 G HA2 0.293 4.252 3.960 -0.001 0.000 0.209 159 G HA3 0.293 4.252 3.960 -0.001 0.000 0.209 159 G C 0.197 175.147 174.900 0.085 0.000 1.165 159 G CA 0.321 45.490 45.100 0.116 0.000 0.776 159 G HN 0.319 nan 8.290 nan 0.000 0.541 160 A N -0.561 122.301 122.820 0.070 0.000 2.286 160 A HA 0.657 4.976 4.320 -0.001 0.000 0.286 160 A C 0.990 178.458 177.584 -0.192 0.000 1.097 160 A CA -0.361 51.611 52.037 -0.107 0.000 0.821 160 A CB 0.901 19.703 19.000 -0.330 0.000 1.076 160 A HN 0.102 nan 8.150 nan 0.000 0.490 161 Q N -0.559 119.081 119.800 -0.268 0.000 2.353 161 Q HA 0.268 4.607 4.340 -0.001 0.000 0.240 161 Q C -1.053 174.503 176.000 -0.740 0.000 0.868 161 Q CA 0.846 56.371 55.803 -0.463 0.000 0.944 161 Q CB 0.439 28.841 28.738 -0.560 0.000 1.104 161 Q HN 0.674 nan 8.270 nan 0.000 0.531 162 F N -0.161 119.593 119.950 -0.326 0.000 2.551 162 F HA 0.529 5.055 4.527 -0.001 0.000 0.316 162 F C -0.570 174.954 175.800 -0.459 0.000 1.089 162 F CA -1.043 56.837 58.000 -0.200 0.000 0.915 162 F CB 1.455 40.417 39.000 -0.064 0.000 1.186 162 F HN -0.272 nan 8.300 nan 0.000 0.456 163 F N 2.024 122.161 119.950 0.312 0.000 2.540 163 F HA 0.488 5.015 4.527 -0.001 0.000 0.317 163 F C -1.111 174.749 175.800 0.100 0.000 1.104 163 F CA -1.173 56.960 58.000 0.222 0.000 0.913 163 F CB 1.846 41.033 39.000 0.311 0.000 1.170 163 F HN 0.355 nan 8.300 nan 0.000 0.450 164 Y N 2.822 123.174 120.300 0.088 0.000 2.373 164 Y HA 0.787 5.337 4.550 -0.001 0.000 0.336 164 Y C -1.810 174.050 175.900 -0.067 0.000 0.979 164 Y CA -1.402 56.667 58.100 -0.052 0.000 1.080 164 Y CB 1.634 40.111 38.460 0.028 0.000 1.190 164 Y HN 0.382 nan 8.280 nan 0.000 0.446 165 V N 5.117 124.648 119.914 -0.638 0.000 2.709 165 V HA 0.490 4.610 4.120 -0.001 0.000 0.308 165 V C -0.514 175.266 176.094 -0.524 0.000 1.062 165 V CA -0.879 61.154 62.300 -0.446 0.000 0.901 165 V CB 1.952 33.773 31.823 -0.004 0.000 1.003 165 V HN 0.871 nan 8.190 nan 0.000 0.425 166 S N 2.509 117.994 115.700 -0.359 0.000 2.601 166 S HA 0.419 4.888 4.470 -0.001 0.000 0.271 166 S C 1.408 175.840 174.600 -0.279 0.000 1.305 166 S CA 0.123 58.163 58.200 -0.266 0.000 1.022 166 S CB 1.496 64.680 63.200 -0.027 0.000 0.940 166 S HN 1.168 nan 8.310 nan 0.000 0.525 167 G N 0.775 109.249 108.800 -0.543 0.000 2.450 167 G HA2 -0.127 3.832 3.960 -0.001 0.000 0.220 167 G HA3 -0.127 3.832 3.960 -0.001 0.000 0.220 167 G C 0.851 175.482 174.900 -0.448 0.000 1.130 167 G CA 0.415 44.968 45.100 -0.912 0.000 0.760 167 G HN 0.645 nan 8.290 nan 0.000 0.557 168 F N 0.109 119.973 119.950 -0.143 0.000 2.154 168 F HA -0.048 4.479 4.527 -0.001 0.000 0.301 168 F C 2.159 178.072 175.800 0.189 0.000 1.087 168 F CA 0.560 58.605 58.000 0.075 0.000 1.274 168 F CB -0.954 38.105 39.000 0.098 0.000 1.009 168 F HN 0.193 nan 8.300 nan 0.000 0.485 169 F N -0.559 119.526 119.950 0.225 0.000 2.333 169 F HA -0.188 4.339 4.527 -0.001 0.000 0.300 169 F C 1.963 177.956 175.800 0.322 0.000 1.083 169 F CA 0.828 58.954 58.000 0.211 0.000 1.395 169 F CB -0.562 38.519 39.000 0.134 0.000 1.056 169 F HN -0.158 nan 8.300 nan 0.000 0.529 170 F N 0.388 120.361 119.950 0.039 0.000 2.216 170 F HA -0.165 4.362 4.527 -0.001 0.000 0.300 170 F C 2.557 178.114 175.800 -0.404 0.000 1.085 170 F CA 1.441 59.348 58.000 -0.157 0.000 1.326 170 F CB -1.882 36.973 39.000 -0.242 0.000 1.027 170 F HN -0.125 nan 8.300 nan 0.000 0.497 171 T N -0.579 113.943 114.554 -0.055 0.000 2.778 171 T HA -0.138 4.211 4.350 -0.001 0.000 0.269 171 T C 2.241 176.915 174.700 -0.043 0.000 1.050 171 T CA 1.397 63.514 62.100 0.028 0.000 1.137 171 T CB -0.396 68.652 68.868 0.300 0.000 0.860 171 T HN 0.106 nan 8.240 nan 0.000 0.468 172 V N -0.918 118.894 119.914 -0.170 0.000 2.743 172 V HA 0.292 4.412 4.120 -0.001 0.000 0.237 172 V C 0.973 176.862 176.094 -0.342 0.000 1.113 172 V CA 0.641 62.793 62.300 -0.247 0.000 1.141 172 V CB 0.965 32.597 31.823 -0.318 0.000 0.873 172 V HN 0.349 nan 8.190 nan 0.000 0.486 173 S N -1.000 114.302 115.700 -0.664 0.000 2.680 173 S HA 0.225 4.694 4.470 -0.001 0.000 0.140 173 S C 0.169 174.587 174.600 -0.304 0.000 1.357 173 S CA -0.583 57.378 58.200 -0.398 0.000 1.201 173 S CB -0.027 63.060 63.200 -0.187 0.000 1.547 173 S HN 0.325 nan 8.310 nan 0.000 0.411 174 F N 2.929 122.683 119.950 -0.326 0.000 2.161 174 F HA -0.042 4.485 4.527 -0.001 0.000 0.300 174 F C 2.002 177.652 175.800 -0.250 0.000 1.089 174 F CA 2.325 60.090 58.000 -0.393 0.000 1.282 174 F CB -0.018 38.683 39.000 -0.498 0.000 1.010 174 F HN 0.676 nan 8.300 nan 0.000 0.485 175 E N -0.297 119.755 120.200 -0.246 0.000 2.097 175 E HA -0.224 4.125 4.350 -0.001 0.000 0.196 175 E C 2.299 178.750 176.600 -0.248 0.000 1.000 175 E CA 1.671 57.917 56.400 -0.256 0.000 0.804 175 E CB -0.216 29.434 29.700 -0.083 0.000 0.740 175 E HN 0.446 nan 8.360 nan 0.000 0.454 176 S N 0.075 115.732 115.700 -0.072 0.000 2.368 176 S HA -0.107 4.363 4.470 -0.001 0.000 0.224 176 S C 1.975 176.568 174.600 -0.012 0.000 1.029 176 S CA 0.845 59.086 58.200 0.068 0.000 0.988 176 S CB -0.139 63.300 63.200 0.398 0.000 0.838 176 S HN 0.441 nan 8.310 nan 0.000 0.462 177 A N 1.539 124.358 122.820 -0.001 0.000 1.865 177 A HA -0.081 4.238 4.320 -0.001 0.000 0.217 177 A C 2.139 179.506 177.584 -0.362 0.000 1.191 177 A CA 1.545 53.575 52.037 -0.012 0.000 0.623 177 A CB -0.827 18.242 19.000 0.116 0.000 0.826 177 A HN 0.422 nan 8.150 nan 0.000 0.444 178 L N -0.087 120.704 121.223 -0.721 0.000 2.093 178 L HA -0.084 4.256 4.340 -0.001 0.000 0.208 178 L C 2.627 179.123 176.870 -0.623 0.000 1.085 178 L CA 2.593 56.961 54.840 -0.788 0.000 0.755 178 L CB -0.635 40.825 42.059 -0.997 0.000 0.904 178 L HN 0.392 nan 8.230 nan 0.000 0.435 179 S N -1.537 113.886 115.700 -0.463 0.000 2.368 179 S HA -0.129 4.340 4.470 -0.001 0.000 0.224 179 S C 1.967 176.337 174.600 -0.385 0.000 1.029 179 S CA 1.410 59.390 58.200 -0.367 0.000 0.988 179 S CB -0.434 62.620 63.200 -0.243 0.000 0.838 179 S HN 0.286 nan 8.310 nan 0.000 0.462 180 V N 2.322 122.018 119.914 -0.364 0.000 2.295 180 V HA -0.115 4.004 4.120 -0.001 0.000 0.246 180 V C 3.005 178.735 176.094 -0.606 0.000 1.049 180 V CA 1.753 63.799 62.300 -0.424 0.000 1.024 180 V CB -1.475 30.199 31.823 -0.248 0.000 0.648 180 V HN 0.640 nan 8.190 nan 0.000 0.447 181 A N -0.223 122.089 122.820 -0.846 0.000 1.883 181 A HA -0.283 4.036 4.320 -0.001 0.000 0.217 181 A C 2.291 179.450 177.584 -0.708 0.000 1.186 181 A CA 2.230 53.545 52.037 -1.203 0.000 0.624 181 A CB -0.507 17.547 19.000 -1.576 0.000 0.822 181 A HN 0.543 nan 8.150 nan 0.000 0.444 182 K N -0.961 118.947 120.400 -0.821 0.000 2.009 182 K HA -0.217 4.103 4.320 -0.001 0.000 0.210 182 K C 2.151 178.562 176.600 -0.314 0.000 1.049 182 K CA 1.653 57.535 56.287 -0.675 0.000 0.929 182 K CB -0.180 31.934 32.500 -0.643 0.000 0.714 182 K HN 0.449 nan 8.250 nan 0.000 0.440 183 E N 0.947 120.960 120.200 -0.310 0.000 2.110 183 E HA -0.144 4.206 4.350 -0.001 0.000 0.193 183 E C 1.692 178.206 176.600 -0.142 0.000 0.988 183 E CA 1.469 57.748 56.400 -0.201 0.000 0.804 183 E CB -0.172 29.402 29.700 -0.211 0.000 0.745 183 E HN 0.307 nan 8.360 nan 0.000 0.458 184 A N 0.633 123.329 122.820 -0.207 0.000 1.898 184 A HA -0.022 4.298 4.320 -0.001 0.000 0.216 184 A C 2.438 180.068 177.584 0.076 0.000 1.181 184 A CA 2.063 54.094 52.037 -0.010 0.000 0.620 184 A CB -0.977 18.063 19.000 0.067 0.000 0.819 184 A HN 0.362 nan 8.150 nan 0.000 0.442 185 A N -0.087 122.772 122.820 0.064 0.000 1.877 185 A HA 0.170 4.489 4.320 -0.001 0.000 0.216 185 A C 2.461 180.099 177.584 0.090 0.000 1.186 185 A CA 2.016 54.133 52.037 0.135 0.000 0.620 185 A CB -1.026 18.141 19.000 0.279 0.000 0.822 185 A HN 1.123 nan 8.150 nan 0.000 0.443 186 A N -0.605 122.245 122.820 0.050 0.000 2.125 186 A HA -0.001 4.318 4.320 -0.001 0.000 0.219 186 A C 2.000 179.604 177.584 0.034 0.000 1.156 186 A CA 2.126 54.184 52.037 0.035 0.000 0.671 186 A CB -0.827 18.175 19.000 0.003 0.000 0.794 186 A HN 0.829 nan 8.150 nan 0.000 0.459 187 T N -5.674 108.906 114.554 0.043 0.000 3.084 187 T HA 0.442 4.792 4.350 -0.001 0.000 0.270 187 T C 1.208 175.941 174.700 0.055 0.000 1.008 187 T CA 0.931 63.059 62.100 0.048 0.000 0.900 187 T CB 0.189 69.091 68.868 0.057 0.000 1.084 187 T HN 1.587 nan 8.240 nan 0.000 0.538 188 G N 2.112 110.951 108.800 0.065 0.000 2.168 188 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.257 188 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.257 188 G C 0.146 175.085 174.900 0.065 0.000 0.997 188 G CA 0.082 45.220 45.100 0.063 0.000 0.708 188 G HN 0.689 nan 8.290 nan 0.000 0.520 189 R N -0.834 119.726 120.500 0.099 0.000 2.528 189 R HA 0.627 4.966 4.340 -0.001 0.000 0.271 189 R C 0.877 177.292 176.300 0.191 0.000 1.056 189 R CA -0.650 55.508 56.100 0.096 0.000 1.117 189 R CB 0.556 30.971 30.300 0.192 0.000 1.085 189 R HN 0.272 nan 8.270 nan 0.000 0.530 190 M N 2.183 121.866 119.600 0.139 0.000 2.162 190 M HA 0.188 4.668 4.480 -0.001 0.000 0.356 190 M C -0.833 175.764 176.300 0.495 0.000 1.303 190 M CA 0.080 55.549 55.300 0.282 0.000 1.116 190 M CB 0.564 33.338 32.600 0.290 0.000 1.632 190 M HN 0.388 nan 8.290 nan 0.000 0.469 191 F N 4.839 124.987 119.950 0.329 0.000 2.444 191 F HA 0.650 5.177 4.527 -0.001 0.000 0.342 191 F C -0.980 175.020 175.800 0.334 0.000 1.121 191 F CA -0.571 57.644 58.000 0.357 0.000 0.997 191 F CB 0.998 40.154 39.000 0.260 0.000 1.130 191 F HN 0.492 nan 8.300 nan 0.000 0.454 192 M N 7.733 127.172 119.600 -0.268 0.000 2.572 192 M HA 0.621 5.101 4.480 -0.001 0.000 0.299 192 M C -0.893 175.369 176.300 -0.064 0.000 1.205 192 M CA -0.723 54.594 55.300 0.028 0.000 0.876 192 M CB 2.653 35.442 32.600 0.316 0.000 1.728 192 M HN 0.718 nan 8.290 nan 0.000 0.458 193 M N 0.106 119.816 119.600 0.183 0.000 2.721 193 M HA 0.631 5.110 4.480 -0.001 0.000 0.271 193 M C -1.966 174.514 176.300 0.300 0.000 1.259 193 M CA -0.832 54.542 55.300 0.124 0.000 0.835 193 M CB 2.395 35.086 32.600 0.151 0.000 1.689 193 M HN 0.555 nan 8.290 nan 0.000 0.470 194 N N 0.975 119.734 118.700 0.099 0.000 2.342 194 N HA 0.468 5.207 4.740 -0.001 0.000 0.293 194 N C 0.115 175.551 175.510 -0.123 0.000 1.026 194 N CA -0.401 52.706 53.050 0.096 0.000 0.857 194 N CB 2.343 40.860 38.487 0.050 0.000 1.256 194 N HN 0.951 nan 8.380 nan 0.000 0.484 195 L N 2.029 123.196 121.223 -0.092 0.000 2.187 195 L HA -0.215 4.124 4.340 -0.001 0.000 0.213 195 L C 1.382 177.992 176.870 -0.433 0.000 1.100 195 L CA 0.811 55.534 54.840 -0.195 0.000 0.765 195 L CB -0.270 41.724 42.059 -0.107 0.000 0.904 195 L HN 0.694 nan 8.230 nan 0.000 0.437 196 S N -1.797 113.608 115.700 -0.492 0.000 1.619 196 S HA -0.277 4.193 4.470 -0.001 0.000 0.235 196 S C 0.372 174.454 174.600 -0.865 0.000 0.805 196 S CA 1.409 59.047 58.200 -0.937 0.000 1.403 196 S CB -0.861 61.283 63.200 -1.760 0.000 1.782 196 S HN 0.746 nan 8.310 nan 0.000 0.524 197 A N -0.555 121.809 122.820 -0.760 0.000 2.608 197 A HA 0.684 5.004 4.320 -0.001 0.000 0.292 197 A C -2.756 174.539 177.584 -0.481 0.000 1.066 197 A CA -0.632 51.083 52.037 -0.537 0.000 0.676 197 A CB 0.486 19.146 19.000 -0.566 0.000 1.277 197 A HN 0.035 nan 8.150 nan 0.000 0.413 198 P HA -0.134 nan 4.420 nan 0.000 0.216 198 P C 1.316 178.470 177.300 -0.243 0.000 1.150 198 P CA 2.019 65.007 63.100 -0.188 0.000 0.843 198 P CB -0.210 31.439 31.700 -0.084 0.000 0.787 199 F N -1.518 118.239 119.950 -0.323 0.000 2.333 199 F HA -0.097 4.430 4.527 -0.001 0.000 0.300 199 F C 1.608 177.053 175.800 -0.591 0.000 1.083 199 F CA 0.644 58.224 58.000 -0.700 0.000 1.395 199 F CB -1.915 36.443 39.000 -1.070 0.000 1.056 199 F HN -0.257 nan 8.300 nan 0.000 0.529 200 V N 2.495 122.049 119.914 -0.601 0.000 2.237 200 V HA -0.185 3.934 4.120 -0.001 0.000 0.245 200 V C 0.104 176.179 176.094 -0.031 0.000 1.046 200 V CA 2.396 64.566 62.300 -0.217 0.000 1.007 200 V CB -1.932 29.686 31.823 -0.342 0.000 0.638 200 V HN 0.245 nan 8.190 nan 0.000 0.445 201 P HA -0.156 nan 4.420 nan 0.000 0.221 201 P C 1.538 178.870 177.300 0.053 0.000 1.150 201 P CA 1.309 64.449 63.100 0.068 0.000 0.800 201 P CB -0.005 31.748 31.700 0.088 0.000 0.787 202 Q N -1.459 118.334 119.800 -0.011 0.000 2.084 202 Q HA -0.108 4.232 4.340 -0.001 0.000 0.202 202 Q C 1.919 178.030 176.000 0.185 0.000 0.978 202 Q CA 1.262 57.099 55.803 0.056 0.000 0.844 202 Q CB -0.373 28.380 28.738 0.024 0.000 0.898 202 Q HN 0.211 nan 8.270 nan 0.000 0.426 203 F N -1.553 118.254 119.950 -0.239 0.000 2.387 203 F HA 0.015 4.541 4.527 -0.001 0.000 0.294 203 F C 0.649 176.169 175.800 -0.466 0.000 1.093 203 F CA 0.401 58.103 58.000 -0.497 0.000 1.420 203 F CB 0.050 38.462 39.000 -0.979 0.000 1.086 203 F HN 0.029 nan 8.300 nan 0.000 0.531 204 Y N -0.357 120.095 120.300 0.254 0.000 2.578 204 Y HA 0.307 4.856 4.550 -0.001 0.000 0.317 204 Y C 1.458 177.376 175.900 0.029 0.000 0.940 204 Y CA -1.257 56.910 58.100 0.111 0.000 1.174 204 Y CB -0.553 38.012 38.460 0.175 0.000 1.198 204 Y HN -0.092 nan 8.280 nan 0.000 0.597 205 K N 1.219 121.673 120.400 0.091 0.000 2.020 205 K HA -0.296 4.023 4.320 -0.001 0.000 0.212 205 K C 1.807 178.379 176.600 -0.046 0.000 1.050 205 K CA 2.326 58.622 56.287 0.014 0.000 0.929 205 K CB 0.001 32.429 32.500 -0.121 0.000 0.714 205 K HN 0.455 nan 8.250 nan 0.000 0.443 206 N N 0.661 119.311 118.700 -0.084 0.000 2.166 206 N HA -0.157 4.582 4.740 -0.001 0.000 0.186 206 N C 1.490 176.908 175.510 -0.154 0.000 1.019 206 N CA 1.584 54.572 53.050 -0.104 0.000 0.856 206 N CB -0.113 38.318 38.487 -0.094 0.000 0.993 206 N HN 0.231 nan 8.380 nan 0.000 0.426 207 N N 0.155 118.671 118.700 -0.306 0.000 2.069 207 N HA -0.127 4.613 4.740 -0.001 0.000 0.191 207 N C 1.390 176.734 175.510 -0.277 0.000 1.031 207 N CA 0.680 53.251 53.050 -0.798 0.000 0.852 207 N CB -0.591 37.153 38.487 -1.239 0.000 1.018 207 N HN 0.208 nan 8.380 nan 0.000 0.423 208 L N 2.017 123.195 121.223 -0.075 0.000 2.012 208 L HA -0.125 4.214 4.340 -0.001 0.000 0.210 208 L C 2.037 178.678 176.870 -0.382 0.000 1.073 208 L CA 1.607 56.329 54.840 -0.197 0.000 0.748 208 L CB -0.946 41.031 42.059 -0.137 0.000 0.891 208 L HN 0.263 nan 8.230 nan 0.000 0.431 209 E N -0.962 119.217 120.200 -0.034 0.000 2.085 209 E HA -0.280 4.069 4.350 -0.001 0.000 0.194 209 E C 2.069 178.761 176.600 0.153 0.000 0.994 209 E CA 1.354 57.843 56.400 0.148 0.000 0.801 209 E CB -0.101 29.675 29.700 0.127 0.000 0.743 209 E HN 0.547 nan 8.360 nan 0.000 0.453 210 E N 0.505 120.782 120.200 0.128 0.000 2.150 210 E HA -0.146 4.203 4.350 -0.001 0.000 0.193 210 E C 2.001 178.797 176.600 0.328 0.000 0.985 210 E CA 0.483 57.014 56.400 0.219 0.000 0.814 210 E CB 0.087 29.929 29.700 0.237 0.000 0.752 210 E HN 0.221 nan 8.360 nan 0.000 0.466 211 I N -0.202 120.562 120.570 0.322 0.000 2.852 211 I HA -0.136 4.033 4.170 -0.001 0.000 0.264 211 I C 1.319 177.722 176.117 0.476 0.000 1.179 211 I CA 0.124 61.653 61.300 0.382 0.000 1.480 211 I CB 0.064 38.263 38.000 0.332 0.000 1.111 211 I HN 0.056 nan 8.210 nan 0.000 0.441 212 F N 2.113 122.239 119.950 0.294 0.000 2.115 212 F HA -0.137 4.390 4.527 -0.001 0.000 0.300 212 F C -0.435 175.412 175.800 0.079 0.000 1.092 212 F CA 1.243 59.364 58.000 0.201 0.000 1.245 212 F CB -2.567 36.535 39.000 0.169 0.000 0.995 212 F HN 0.141 nan 8.300 nan 0.000 0.481 213 P HA -0.201 nan 4.420 nan 0.000 0.218 213 P C 0.800 177.889 177.300 -0.351 0.000 1.146 213 P CA 1.675 64.631 63.100 -0.240 0.000 0.813 213 P CB -0.310 31.040 31.700 -0.584 0.000 0.778 214 Y N -2.646 117.730 120.300 0.127 0.000 2.468 214 Y HA 0.171 4.720 4.550 -0.001 0.000 0.268 214 Y C 0.756 176.785 175.900 0.216 0.000 1.177 214 Y CA -0.386 57.752 58.100 0.064 0.000 1.265 214 Y CB -0.214 38.164 38.460 -0.138 0.000 1.103 214 Y HN -0.313 nan 8.280 nan 0.000 0.522 215 V N 1.850 122.008 119.914 0.406 0.000 2.383 215 V HA 0.056 4.175 4.120 -0.001 0.000 0.275 215 V C 0.422 176.677 176.094 0.268 0.000 1.036 215 V CA -0.370 62.220 62.300 0.484 0.000 0.889 215 V CB 1.308 33.433 31.823 0.503 0.000 0.985 215 V HN 0.347 nan 8.190 nan 0.000 0.459 216 D N 2.763 123.329 120.400 0.278 0.000 2.240 216 D HA 0.038 4.677 4.640 -0.001 0.000 0.206 216 D C 0.496 176.838 176.300 0.071 0.000 0.963 216 D CA 1.171 55.270 54.000 0.166 0.000 0.863 216 D CB 1.362 42.287 40.800 0.208 0.000 0.973 216 D HN 0.441 nan 8.370 nan 0.000 0.501 217 V N 0.822 120.755 119.914 0.032 0.000 2.686 217 V HA 0.512 4.631 4.120 -0.001 0.000 0.306 217 V C -1.824 174.113 176.094 -0.262 0.000 1.065 217 V CA -0.940 61.245 62.300 -0.191 0.000 0.894 217 V CB 2.418 34.043 31.823 -0.330 0.000 1.004 217 V HN -0.092 nan 8.190 nan 0.000 0.424 218 L N 6.842 127.865 121.223 -0.333 0.000 2.313 218 L HA 0.786 5.125 4.340 -0.001 0.000 0.283 218 L C -1.220 175.431 176.870 -0.364 0.000 1.013 218 L CA 0.010 54.722 54.840 -0.214 0.000 0.816 218 L CB 1.366 43.345 42.059 -0.134 0.000 1.236 218 L HN 0.666 nan 8.230 nan 0.000 0.419 219 F N 3.304 123.244 119.950 -0.017 0.000 2.450 219 F HA 0.883 5.410 4.527 -0.001 0.000 0.332 219 F C 0.868 176.636 175.800 -0.053 0.000 1.093 219 F CA -0.281 57.691 58.000 -0.046 0.000 1.003 219 F CB 2.145 41.138 39.000 -0.012 0.000 1.151 219 F HN 0.603 nan 8.300 nan 0.000 0.474 220 G N 1.301 110.163 108.800 0.104 0.000 2.601 220 G HA2 0.386 4.346 3.960 -0.001 0.000 0.291 220 G HA3 0.386 4.346 3.960 -0.001 0.000 0.291 220 G C -1.921 172.957 174.900 -0.037 0.000 1.456 220 G CA -1.118 43.986 45.100 0.007 0.000 0.804 220 G HN 0.657 nan 8.290 nan 0.000 0.499 221 N N -0.747 117.917 118.700 -0.061 0.000 2.448 221 N HA 0.248 4.988 4.740 -0.001 0.000 0.274 221 N C 1.408 176.885 175.510 -0.054 0.000 1.239 221 N CA 0.007 53.016 53.050 -0.069 0.000 0.982 221 N CB 0.708 39.154 38.487 -0.068 0.000 1.199 221 N HN 0.587 nan 8.380 nan 0.000 0.576 222 E N -0.234 119.937 120.200 -0.048 0.000 2.058 222 E HA -0.214 4.135 4.350 -0.001 0.000 0.194 222 E C 1.066 177.650 176.600 -0.027 0.000 0.997 222 E CA 2.187 58.567 56.400 -0.032 0.000 0.801 222 E CB -1.551 28.133 29.700 -0.027 0.000 0.746 222 E HN 0.690 nan 8.360 nan 0.000 0.450 223 T N 1.418 115.954 114.554 -0.031 0.000 2.746 223 T HA -0.129 4.220 4.350 -0.001 0.000 0.267 223 T C 1.792 176.468 174.700 -0.040 0.000 1.039 223 T CA 1.760 63.843 62.100 -0.029 0.000 1.142 223 T CB -0.212 68.639 68.868 -0.028 0.000 0.866 223 T HN 0.337 nan 8.240 nan 0.000 0.444 224 E N 1.207 121.371 120.200 -0.059 0.000 2.077 224 E HA -0.023 4.327 4.350 -0.001 0.000 0.193 224 E C 2.540 179.111 176.600 -0.048 0.000 0.989 224 E CA 1.045 57.399 56.400 -0.078 0.000 0.800 224 E CB -0.274 29.361 29.700 -0.109 0.000 0.746 224 E HN 0.491 nan 8.360 nan 0.000 0.452 225 A N 0.831 123.631 122.820 -0.034 0.000 1.902 225 A HA -0.166 4.154 4.320 -0.001 0.000 0.217 225 A C 2.190 179.777 177.584 0.005 0.000 1.181 225 A CA 1.128 53.156 52.037 -0.016 0.000 0.623 225 A CB -0.572 18.420 19.000 -0.015 0.000 0.818 225 A HN 0.149 nan 8.150 nan 0.000 0.443 226 I N -0.170 120.403 120.570 0.005 0.000 2.226 226 I HA -0.268 3.902 4.170 -0.001 0.000 0.245 226 I C 2.924 179.051 176.117 0.016 0.000 1.100 226 I CA 1.053 62.365 61.300 0.020 0.000 1.374 226 I CB -0.243 37.766 38.000 0.014 0.000 1.057 226 I HN 0.344 nan 8.210 nan 0.000 0.413 227 A N 0.521 123.340 122.820 -0.001 0.000 1.933 227 A HA -0.203 4.117 4.320 -0.001 0.000 0.218 227 A C 2.358 179.953 177.584 0.018 0.000 1.175 227 A CA 1.465 53.502 52.037 -0.000 0.000 0.628 227 A CB -0.818 18.166 19.000 -0.027 0.000 0.814 227 A HN 0.487 nan 8.150 nan 0.000 0.444 228 L N -0.814 120.416 121.223 0.011 0.000 2.093 228 L HA -0.099 4.240 4.340 -0.001 0.000 0.208 228 L C 2.710 179.574 176.870 -0.010 0.000 1.085 228 L CA 1.511 56.368 54.840 0.028 0.000 0.755 228 L CB -0.339 41.696 42.059 -0.040 0.000 0.904 228 L HN 0.367 nan 8.230 nan 0.000 0.435 229 A N 0.142 122.949 122.820 -0.023 0.000 1.877 229 A HA -0.201 4.118 4.320 -0.001 0.000 0.216 229 A C 2.233 179.804 177.584 -0.021 0.000 1.186 229 A CA 1.735 53.757 52.037 -0.026 0.000 0.620 229 A CB -0.437 18.642 19.000 0.132 0.000 0.822 229 A HN 0.386 nan 8.150 nan 0.000 0.443 230 K N 0.005 120.420 120.400 0.024 0.000 2.032 230 K HA -0.143 4.176 4.320 -0.001 0.000 0.209 230 K C 1.651 178.261 176.600 0.017 0.000 1.048 230 K CA 1.403 57.706 56.287 0.028 0.000 0.927 230 K CB -0.436 32.081 32.500 0.028 0.000 0.712 230 K HN 0.504 nan 8.250 nan 0.000 0.441 231 E N -0.142 120.082 120.200 0.041 0.000 2.208 231 E HA -0.038 4.312 4.350 -0.001 0.000 0.193 231 E C 1.803 178.358 176.600 -0.076 0.000 0.988 231 E CA 0.661 57.069 56.400 0.014 0.000 0.828 231 E CB -0.174 29.563 29.700 0.062 0.000 0.763 231 E HN 0.328 nan 8.360 nan 0.000 0.478 232 F N 0.961 120.756 119.950 -0.259 0.000 2.765 232 F HA 0.114 4.641 4.527 -0.001 0.000 0.302 232 F C 0.268 175.900 175.800 -0.280 0.000 1.111 232 F CA -0.181 57.595 58.000 -0.372 0.000 1.359 232 F CB 0.168 38.694 39.000 -0.790 0.000 1.097 232 F HN -0.141 nan 8.300 nan 0.000 0.577 233 N N -0.114 118.563 118.700 -0.037 0.000 2.727 233 N HA -0.249 4.491 4.740 -0.001 0.000 0.251 233 N C 0.109 175.741 175.510 0.203 0.000 1.040 233 N CA 0.497 53.583 53.050 0.059 0.000 0.712 233 N CB -1.745 36.772 38.487 0.050 0.000 0.912 233 N HN 0.268 nan 8.380 nan 0.000 0.545 234 Y N -0.493 119.875 120.300 0.114 0.000 2.519 234 Y HA 0.153 4.703 4.550 -0.001 0.000 0.287 234 Y C 2.102 178.034 175.900 0.053 0.000 1.128 234 Y CA 0.779 58.928 58.100 0.083 0.000 1.282 234 Y CB -0.216 38.288 38.460 0.073 0.000 1.027 234 Y HN 0.433 nan 8.280 nan 0.000 0.551 235 G N 0.864 109.782 108.800 0.197 0.000 2.273 235 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.280 235 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.280 235 G C 0.229 175.187 174.900 0.096 0.000 1.047 235 G CA 0.917 46.087 45.100 0.117 0.000 0.869 235 G HN 0.494 nan 8.290 nan 0.000 0.502 236 T N -1.826 112.794 114.554 0.111 0.000 2.885 236 T HA 0.556 4.905 4.350 -0.001 0.000 0.322 236 T C 0.200 174.946 174.700 0.077 0.000 1.387 236 T CA 0.003 62.149 62.100 0.077 0.000 1.041 236 T CB 1.257 70.160 68.868 0.059 0.000 1.287 236 T HN 0.123 nan 8.240 nan 0.000 0.491 237 E N 1.299 121.529 120.200 0.050 0.000 2.548 237 E HA 0.107 4.456 4.350 -0.001 0.000 0.206 237 E C -0.416 176.201 176.600 0.028 0.000 1.005 237 E CA -0.343 56.081 56.400 0.040 0.000 0.951 237 E CB 0.544 30.261 29.700 0.029 0.000 1.035 237 E HN 0.535 nan 8.360 nan 0.000 0.470 238 D N 1.754 122.170 120.400 0.026 0.000 2.338 238 D HA 0.028 4.667 4.640 -0.001 0.000 0.255 238 D C 1.181 177.486 176.300 0.009 0.000 1.237 238 D CA -0.005 54.002 54.000 0.012 0.000 0.883 238 D CB 0.906 41.709 40.800 0.005 0.000 1.087 238 D HN 0.135 nan 8.370 nan 0.000 0.485 239 L N 3.877 125.103 121.223 0.004 0.000 2.083 239 L HA -0.176 4.164 4.340 -0.001 0.000 0.209 239 L C 2.625 179.489 176.870 -0.010 0.000 1.083 239 L CA 0.958 55.797 54.840 -0.001 0.000 0.752 239 L CB -0.220 41.836 42.059 -0.006 0.000 0.899 239 L HN 0.353 nan 8.230 nan 0.000 0.433 240 R N -0.160 120.333 120.500 -0.013 0.000 2.073 240 R HA -0.193 4.146 4.340 -0.001 0.000 0.234 240 R C 2.290 178.568 176.300 -0.035 0.000 1.134 240 R CA 1.390 57.478 56.100 -0.020 0.000 0.952 240 R CB -0.290 30.001 30.300 -0.016 0.000 0.850 240 R HN 0.169 nan 8.270 nan 0.000 0.433 241 E N 1.248 121.426 120.200 -0.036 0.000 2.058 241 E HA -0.175 4.174 4.350 -0.001 0.000 0.194 241 E C 1.756 178.300 176.600 -0.093 0.000 0.997 241 E CA 1.465 57.828 56.400 -0.062 0.000 0.801 241 E CB -0.235 29.437 29.700 -0.047 0.000 0.746 241 E HN 0.262 nan 8.360 nan 0.000 0.450 242 I N 0.037 120.584 120.570 -0.039 0.000 2.127 242 I HA -0.258 3.911 4.170 -0.001 0.000 0.241 242 I C 2.420 178.508 176.117 -0.048 0.000 1.075 242 I CA 1.457 62.758 61.300 0.002 0.000 1.334 242 I CB -0.826 37.224 38.000 0.084 0.000 1.040 242 I HN 0.281 nan 8.210 nan 0.000 0.405 243 G N 0.993 109.763 108.800 -0.049 0.000 2.529 243 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.219 243 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.219 243 G C 1.700 176.543 174.900 -0.095 0.000 1.177 243 G CA 1.102 46.160 45.100 -0.070 0.000 0.773 243 G HN 0.353 nan 8.290 nan 0.000 0.573 244 K N 0.025 120.369 120.400 -0.093 0.000 2.063 244 K HA -0.054 4.266 4.320 -0.001 0.000 0.208 244 K C 2.778 179.295 176.600 -0.138 0.000 1.048 244 K CA 1.065 57.291 56.287 -0.101 0.000 0.928 244 K CB -0.141 32.307 32.500 -0.087 0.000 0.713 244 K HN 0.118 nan 8.250 nan 0.000 0.442 245 R N 0.859 121.234 120.500 -0.209 0.000 2.073 245 R HA -0.083 4.256 4.340 -0.001 0.000 0.234 245 R C 2.369 178.564 176.300 -0.175 0.000 1.134 245 R CA 1.344 57.270 56.100 -0.289 0.000 0.952 245 R CB -0.790 29.073 30.300 -0.727 0.000 0.850 245 R HN 0.272 nan 8.270 nan 0.000 0.433 246 I N 1.156 121.637 120.570 -0.148 0.000 2.179 246 I HA -0.252 3.918 4.170 -0.001 0.000 0.242 246 I C 2.656 178.637 176.117 -0.226 0.000 1.088 246 I CA 1.443 62.617 61.300 -0.211 0.000 1.357 246 I CB -0.548 37.287 38.000 -0.275 0.000 1.051 246 I HN 0.115 nan 8.210 nan 0.000 0.409 247 A N 0.623 123.342 122.820 -0.170 0.000 1.978 247 A HA -0.128 4.191 4.320 -0.001 0.000 0.220 247 A C 2.342 179.864 177.584 -0.102 0.000 1.170 247 A CA 1.875 53.832 52.037 -0.133 0.000 0.636 247 A CB -0.677 18.266 19.000 -0.096 0.000 0.810 247 A HN 0.462 nan 8.150 nan 0.000 0.448 248 A N -0.932 121.832 122.820 -0.093 0.000 2.251 248 A HA 0.466 4.785 4.320 -0.001 0.000 0.209 248 A C 0.847 178.407 177.584 -0.040 0.000 1.187 248 A CA -0.344 51.656 52.037 -0.062 0.000 0.823 248 A CB -0.396 18.567 19.000 -0.062 0.000 0.846 248 A HN 0.438 nan 8.150 nan 0.000 0.486 249 L N 0.708 121.903 121.223 -0.047 0.000 2.499 249 L HA 0.123 4.462 4.340 -0.001 0.000 0.281 249 L C -1.946 174.927 176.870 0.004 0.000 1.234 249 L CA -1.489 53.354 54.840 0.004 0.000 0.839 249 L CB -0.136 41.931 42.059 0.014 0.000 1.104 249 L HN 0.103 nan 8.230 nan 0.000 0.500 250 P HA 0.087 nan 4.420 nan 0.000 0.268 250 P C -1.147 176.139 177.300 -0.024 0.000 1.208 250 P CA -0.011 63.092 63.100 0.005 0.000 0.777 250 P CB 0.480 32.189 31.700 0.016 0.000 0.875 251 K N 1.337 121.712 120.400 -0.042 0.000 2.482 251 K HA 0.161 4.480 4.320 -0.001 0.000 0.251 251 K C 0.686 177.234 176.600 -0.085 0.000 0.936 251 K CA -0.444 55.804 56.287 -0.064 0.000 0.791 251 K CB 1.446 33.929 32.500 -0.028 0.000 1.213 251 K HN 0.166 nan 8.250 nan 0.000 0.428 252 E N 2.462 122.567 120.200 -0.159 0.000 2.028 252 E HA -0.127 4.222 4.350 -0.001 0.000 0.191 252 E C 0.039 176.626 176.600 -0.022 0.000 0.988 252 E CA 1.392 57.717 56.400 -0.125 0.000 0.799 252 E CB 0.055 29.621 29.700 -0.224 0.000 0.755 252 E HN 0.473 nan 8.360 nan 0.000 0.447 253 N N 0.235 118.940 118.700 0.008 0.000 2.719 253 N HA 0.123 4.862 4.740 -0.001 0.000 0.243 253 N C 0.549 176.075 175.510 0.027 0.000 1.104 253 N CA 0.484 53.555 53.050 0.036 0.000 0.981 253 N CB 0.646 39.175 38.487 0.069 0.000 1.290 253 N HN 0.241 nan 8.380 nan 0.000 0.513 254 G N 2.180 110.989 108.800 0.016 0.000 2.479 254 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.220 254 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.220 254 G C 1.374 176.286 174.900 0.020 0.000 1.115 254 G CA 0.526 45.634 45.100 0.013 0.000 0.757 254 G HN 0.513 nan 8.290 nan 0.000 0.560 255 K N -0.527 119.889 120.400 0.026 0.000 2.211 255 K HA -0.052 4.267 4.320 -0.001 0.000 0.204 255 K C 1.314 177.934 176.600 0.033 0.000 1.047 255 K CA 0.450 56.754 56.287 0.028 0.000 0.935 255 K CB 0.061 32.579 32.500 0.030 0.000 0.728 255 K HN 0.162 nan 8.250 nan 0.000 0.452 256 R N 1.479 122.003 120.500 0.041 0.000 2.480 256 R HA 0.162 4.502 4.340 -0.001 0.000 0.306 256 R C -1.164 175.161 176.300 0.042 0.000 0.958 256 R CA -0.474 55.655 56.100 0.049 0.000 0.861 256 R CB 1.044 31.385 30.300 0.069 0.000 1.171 256 R HN -0.140 nan 8.270 nan 0.000 0.445 257 K N 3.358 123.778 120.400 0.034 0.000 2.322 257 K HA 0.093 4.412 4.320 -0.001 0.000 0.283 257 K C 0.142 176.755 176.600 0.020 0.000 1.042 257 K CA -0.189 56.111 56.287 0.021 0.000 0.958 257 K CB 0.990 33.500 32.500 0.016 0.000 0.984 257 K HN 0.406 nan 8.250 nan 0.000 0.473 258 R N 3.677 124.179 120.500 0.003 0.000 2.570 258 R HA 0.087 4.427 4.340 -0.001 0.000 0.277 258 R C -0.160 176.120 176.300 -0.034 0.000 1.039 258 R CA -0.034 56.057 56.100 -0.015 0.000 1.065 258 R CB 0.187 30.459 30.300 -0.047 0.000 0.964 258 R HN 0.643 nan 8.270 nan 0.000 0.428 259 I N 0.768 121.309 120.570 -0.050 0.000 2.603 259 I HA 0.512 4.681 4.170 -0.001 0.000 0.300 259 I C -1.049 174.978 176.117 -0.150 0.000 1.017 259 I CA -1.165 60.092 61.300 -0.071 0.000 1.098 259 I CB 2.259 40.244 38.000 -0.025 0.000 1.279 259 I HN 0.180 nan 8.210 nan 0.000 0.437 260 V N 6.350 126.182 119.914 -0.137 0.000 2.487 260 V HA 0.506 4.625 4.120 -0.001 0.000 0.298 260 V C -0.152 175.860 176.094 -0.137 0.000 1.028 260 V CA -0.376 61.821 62.300 -0.172 0.000 0.860 260 V CB 1.706 33.442 31.823 -0.144 0.000 0.991 260 V HN 0.579 nan 8.190 nan 0.000 0.427 261 I N 5.928 126.386 120.570 -0.186 0.000 2.410 261 I HA 0.506 4.675 4.170 -0.001 0.000 0.286 261 I C -0.696 175.392 176.117 -0.049 0.000 1.009 261 I CA -0.250 60.998 61.300 -0.088 0.000 1.111 261 I CB 1.626 39.578 38.000 -0.079 0.000 1.262 261 I HN 0.424 nan 8.210 nan 0.000 0.443 262 I N 5.673 126.214 120.570 -0.048 0.000 2.382 262 I HA 0.287 4.457 4.170 -0.001 0.000 0.286 262 I C 0.493 176.542 176.117 -0.113 0.000 1.002 262 I CA -0.504 60.757 61.300 -0.065 0.000 1.135 262 I CB 1.932 39.906 38.000 -0.044 0.000 1.288 262 I HN 0.542 nan 8.210 nan 0.000 0.448 263 T N 2.380 116.827 114.554 -0.178 0.000 2.918 263 T HA 0.417 4.767 4.350 -0.001 0.000 0.283 263 T C -0.053 174.568 174.700 -0.130 0.000 1.001 263 T CA -0.570 61.387 62.100 -0.239 0.000 1.041 263 T CB 1.563 70.199 68.868 -0.386 0.000 1.028 263 T HN 0.669 nan 8.240 nan 0.000 0.511 264 Q N 1.366 121.102 119.800 -0.106 0.000 2.366 264 Q HA 0.377 4.717 4.340 -0.001 0.000 0.356 264 Q C 1.112 177.083 176.000 -0.048 0.000 0.866 264 Q CA -0.582 55.185 55.803 -0.060 0.000 1.109 264 Q CB 0.625 29.341 28.738 -0.036 0.000 1.361 264 Q HN 1.189 nan 8.270 nan 0.000 0.404 265 G N 2.299 111.064 108.800 -0.057 0.000 2.685 265 G HA2 -0.496 3.464 3.960 -0.001 0.000 0.329 265 G HA3 -0.496 3.464 3.960 -0.001 0.000 0.329 265 G C 1.086 175.970 174.900 -0.027 0.000 1.271 265 G CA 1.167 46.243 45.100 -0.039 0.000 1.003 265 G HN 0.646 nan 8.290 nan 0.000 0.549 266 S N 0.596 116.288 115.700 -0.013 0.000 2.481 266 S HA 0.136 4.606 4.470 -0.001 0.000 0.231 266 S C 0.735 175.338 174.600 0.005 0.000 0.996 266 S CA 1.397 59.597 58.200 -0.000 0.000 0.942 266 S CB -0.053 63.148 63.200 0.002 0.000 0.768 266 S HN 0.640 nan 8.310 nan 0.000 0.520 267 D N 3.225 123.624 120.400 -0.002 0.000 2.377 267 D HA 0.316 4.955 4.640 -0.001 0.000 0.245 267 D C -2.678 173.628 176.300 0.010 0.000 1.196 267 D CA -1.443 52.559 54.000 0.003 0.000 0.962 267 D CB 0.189 40.987 40.800 -0.003 0.000 1.127 267 D HN 0.147 nan 8.370 nan 0.000 0.471 268 P HA 0.018 nan 4.420 nan 0.000 0.271 268 P C -0.221 177.111 177.300 0.053 0.000 1.216 268 P CA -0.470 62.662 63.100 0.053 0.000 0.776 268 P CB 0.624 32.353 31.700 0.049 0.000 0.881 269 V N 3.696 123.667 119.914 0.095 0.000 2.583 269 V HA 0.333 4.452 4.120 -0.001 0.000 0.287 269 V C -0.671 175.528 176.094 0.175 0.000 1.051 269 V CA -0.222 62.111 62.300 0.056 0.000 1.010 269 V CB -0.165 31.620 31.823 -0.064 0.000 0.988 269 V HN 0.237 nan 8.190 nan 0.000 0.478 270 L N 6.064 127.346 121.223 0.098 0.000 2.317 270 L HA 0.608 4.947 4.340 -0.001 0.000 0.281 270 L C -0.554 176.397 176.870 0.135 0.000 1.024 270 L CA -0.736 54.177 54.840 0.121 0.000 0.810 270 L CB 1.585 43.671 42.059 0.046 0.000 1.240 270 L HN 0.662 nan 8.230 nan 0.000 0.427 271 L N 4.616 125.958 121.223 0.199 0.000 2.343 271 L HA 0.625 4.965 4.340 -0.001 0.000 0.278 271 L C -0.988 175.944 176.870 0.102 0.000 0.996 271 L CA -0.079 54.865 54.840 0.173 0.000 0.831 271 L CB 1.304 43.559 42.059 0.327 0.000 1.232 271 L HN 0.363 nan 8.230 nan 0.000 0.413 272 I N 4.269 124.861 120.570 0.037 0.000 2.406 272 I HA 0.496 4.665 4.170 -0.001 0.000 0.290 272 I C -0.189 175.925 176.117 -0.005 0.000 0.999 272 I CA -0.230 61.074 61.300 0.007 0.000 1.124 272 I CB 1.813 39.797 38.000 -0.027 0.000 1.289 272 I HN 0.610 nan 8.210 nan 0.000 0.441 273 E N 4.483 124.685 120.200 0.003 0.000 2.199 273 E HA 0.744 5.093 4.350 -0.001 0.000 0.269 273 E C -0.656 175.935 176.600 -0.015 0.000 0.899 273 E CA -1.108 55.291 56.400 -0.001 0.000 0.772 273 E CB 1.650 31.363 29.700 0.022 0.000 1.155 273 E HN 0.746 nan 8.360 nan 0.000 0.408 274 A N 2.482 125.288 122.820 -0.023 0.000 2.567 274 A HA 0.385 4.704 4.320 -0.001 0.000 0.240 274 A C 1.157 178.732 177.584 -0.015 0.000 1.053 274 A CA 1.077 53.098 52.037 -0.027 0.000 0.755 274 A CB -0.436 18.548 19.000 -0.027 0.000 0.978 274 A HN 1.038 nan 8.150 nan 0.000 0.507 275 G N 0.749 109.539 108.800 -0.018 0.000 2.254 275 G HA2 -0.113 3.846 3.960 -0.001 0.000 0.225 275 G HA3 -0.113 3.846 3.960 -0.001 0.000 0.225 275 G C 0.572 175.466 174.900 -0.010 0.000 1.003 275 G CA 0.810 45.903 45.100 -0.011 0.000 0.622 275 G HN 1.973 nan 8.290 nan 0.000 0.507 276 T N -0.336 114.213 114.554 -0.010 0.000 2.841 276 T HA 0.544 4.894 4.350 -0.001 0.000 0.283 276 T C 0.207 174.899 174.700 -0.014 0.000 1.000 276 T CA 0.462 62.557 62.100 -0.008 0.000 0.977 276 T CB 1.779 70.647 68.868 0.000 0.000 0.979 276 T HN 0.021 nan 8.240 nan 0.000 0.446 277 D N 3.332 123.723 120.400 -0.015 0.000 2.336 277 D HA 0.059 4.699 4.640 -0.001 0.000 0.229 277 D C 0.211 176.502 176.300 -0.016 0.000 1.061 277 D CA 0.114 54.102 54.000 -0.019 0.000 0.875 277 D CB -0.028 40.760 40.800 -0.020 0.000 0.904 277 D HN 0.516 nan 8.370 nan 0.000 0.525 278 N N 0.049 118.742 118.700 -0.010 0.000 2.546 278 N HA 0.147 4.887 4.740 -0.001 0.000 0.238 278 N C -1.381 174.127 175.510 -0.004 0.000 0.984 278 N CA -0.540 52.504 53.050 -0.009 0.000 0.935 278 N CB 1.136 39.618 38.487 -0.009 0.000 1.122 278 N HN -0.283 nan 8.380 nan 0.000 0.510 279 V N 4.437 124.347 119.914 -0.006 0.000 2.488 279 V HA 0.331 4.450 4.120 -0.001 0.000 0.277 279 V C 0.831 176.925 176.094 -0.001 0.000 1.046 279 V CA -0.484 61.820 62.300 0.006 0.000 0.986 279 V CB 0.323 32.147 31.823 0.003 0.000 0.989 279 V HN 0.553 nan 8.190 nan 0.000 0.475 280 R N 3.975 124.493 120.500 0.029 0.000 2.490 280 R HA 0.570 4.909 4.340 -0.001 0.000 0.278 280 R C -0.408 175.872 176.300 -0.034 0.000 1.069 280 R CA -0.407 55.673 56.100 -0.032 0.000 1.080 280 R CB 0.981 31.313 30.300 0.053 0.000 1.030 280 R HN 0.753 nan 8.270 nan 0.000 0.491 281 E N 2.034 122.060 120.200 -0.290 0.000 2.293 281 E HA 0.363 4.713 4.350 -0.001 0.000 0.270 281 E C -1.247 175.062 176.600 -0.485 0.000 0.879 281 E CA -0.718 55.582 56.400 -0.166 0.000 0.756 281 E CB 2.003 31.647 29.700 -0.093 0.000 1.208 281 E HN 0.288 nan 8.360 nan 0.000 0.428 282 F N 1.574 121.557 119.950 0.054 0.000 2.610 282 F HA 0.316 4.842 4.527 -0.001 0.000 0.355 282 F C -2.397 173.440 175.800 0.063 0.000 1.140 282 F CA -2.239 55.804 58.000 0.072 0.000 1.037 282 F CB 1.404 40.474 39.000 0.116 0.000 1.287 282 F HN 0.167 nan 8.300 nan 0.000 0.457 283 P HA 0.281 nan 4.420 nan 0.000 0.272 283 P C -0.714 176.663 177.300 0.128 0.000 1.230 283 P CA -0.406 62.756 63.100 0.104 0.000 0.788 283 P CB 1.332 33.066 31.700 0.057 0.000 0.949 284 V N -0.509 119.462 119.914 0.094 0.000 2.864 284 V HA 0.442 4.562 4.120 -0.001 0.000 0.314 284 V C -0.740 175.394 176.094 0.066 0.000 1.073 284 V CA -0.909 61.447 62.300 0.092 0.000 0.956 284 V CB 1.712 33.583 31.823 0.080 0.000 1.023 284 V HN 0.392 nan 8.190 nan 0.000 0.435 285 Q N 3.088 122.929 119.800 0.067 0.000 2.295 285 Q HA 0.321 4.660 4.340 -0.001 0.000 0.259 285 Q C -0.362 175.659 176.000 0.035 0.000 0.976 285 Q CA -0.104 55.729 55.803 0.050 0.000 0.923 285 Q CB 1.240 30.012 28.738 0.056 0.000 1.185 285 Q HN 0.695 nan 8.270 nan 0.000 0.410 286 K N 2.854 123.269 120.400 0.026 0.000 2.401 286 K HA 0.174 4.494 4.320 -0.001 0.000 0.278 286 K C -0.892 175.715 176.600 0.012 0.000 1.018 286 K CA 0.027 56.324 56.287 0.017 0.000 0.981 286 K CB 0.414 32.922 32.500 0.014 0.000 0.933 286 K HN 0.396 nan 8.250 nan 0.000 0.477 297 G N 1.225 110.017 108.800 -0.015 0.000 2.141 297 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.231 297 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.231 297 G C 1.094 175.989 174.900 -0.008 0.000 0.984 297 G CA 0.441 45.535 45.100 -0.010 0.000 0.660 297 G HN 1.067 nan 8.290 nan 0.000 0.525 298 A N 0.274 123.089 122.820 -0.008 0.000 1.883 298 A HA 0.237 4.557 4.320 -0.001 0.000 0.217 298 A C 2.818 180.426 177.584 0.039 0.000 1.186 298 A CA 2.541 54.580 52.037 0.002 0.000 0.624 298 A CB -1.044 17.951 19.000 -0.008 0.000 0.822 298 A HN 1.657 nan 8.150 nan 0.000 0.444 299 G N -0.352 108.463 108.800 0.026 0.000 2.422 299 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.218 299 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.218 299 G C 1.099 176.034 174.900 0.058 0.000 1.146 299 G CA 1.222 46.342 45.100 0.034 0.000 0.769 299 G HN 0.501 nan 8.290 nan 0.000 0.547 300 D N 1.148 121.571 120.400 0.039 0.000 2.117 300 D HA -0.006 4.633 4.640 -0.001 0.000 0.198 300 D C 2.811 179.105 176.300 -0.010 0.000 0.982 300 D CA 1.118 55.131 54.000 0.022 0.000 0.828 300 D CB -0.495 40.331 40.800 0.044 0.000 0.967 300 D HN 0.309 nan 8.370 nan 0.000 0.464 301 A N 0.842 123.665 122.820 0.006 0.000 1.902 301 A HA -0.182 4.137 4.320 -0.001 0.000 0.217 301 A C 2.096 179.689 177.584 0.015 0.000 1.181 301 A CA 1.076 53.113 52.037 0.001 0.000 0.623 301 A CB -1.092 17.899 19.000 -0.015 0.000 0.818 301 A HN 0.240 nan 8.150 nan 0.000 0.443 302 F N 0.958 120.866 119.950 -0.071 0.000 2.091 302 F HA -0.226 4.300 4.527 -0.001 0.000 0.299 302 F C 2.194 177.916 175.800 -0.129 0.000 1.103 302 F CA 2.287 60.249 58.000 -0.064 0.000 1.228 302 F CB -0.424 38.535 39.000 -0.068 0.000 0.984 302 F HN 0.035 nan 8.300 nan 0.000 0.477 303 V N 0.615 120.377 119.914 -0.255 0.000 2.343 303 V HA -0.241 3.878 4.120 -0.001 0.000 0.247 303 V C 2.783 178.623 176.094 -0.422 0.000 1.051 303 V CA 1.888 63.811 62.300 -0.628 0.000 1.036 303 V CB -1.723 29.581 31.823 -0.864 0.000 0.654 303 V HN 0.587 nan 8.190 nan 0.000 0.451 304 G N 0.209 108.863 108.800 -0.244 0.000 2.446 304 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.217 304 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.217 304 G C 1.647 176.484 174.900 -0.105 0.000 1.168 304 G CA 1.021 46.040 45.100 -0.135 0.000 0.771 304 G HN 0.582 nan 8.290 nan 0.000 0.551 305 G N 0.353 109.096 108.800 -0.096 0.000 2.446 305 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.217 305 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.217 305 G C 1.650 176.449 174.900 -0.168 0.000 1.168 305 G CA 0.945 46.001 45.100 -0.073 0.000 0.771 305 G HN 0.397 nan 8.290 nan 0.000 0.551 306 F N 1.018 120.704 119.950 -0.440 0.000 2.126 306 F HA -0.022 4.504 4.527 -0.001 0.000 0.299 306 F C 2.421 178.049 175.800 -0.287 0.000 1.096 306 F CA 1.332 59.093 58.000 -0.398 0.000 1.255 306 F CB -0.066 38.650 39.000 -0.474 0.000 0.997 306 F HN 0.056 nan 8.300 nan 0.000 0.479 307 L N -0.237 120.954 121.223 -0.053 0.000 2.109 307 L HA -0.122 4.218 4.340 -0.001 0.000 0.207 307 L C 2.819 179.528 176.870 -0.267 0.000 1.086 307 L CA 0.892 55.638 54.840 -0.157 0.000 0.760 307 L CB -1.113 40.844 42.059 -0.170 0.000 0.910 307 L HN 0.239 nan 8.230 nan 0.000 0.437 308 A N -0.413 122.281 122.820 -0.210 0.000 1.908 308 A HA -0.235 4.084 4.320 -0.001 0.000 0.218 308 A C 2.257 179.688 177.584 -0.255 0.000 1.181 308 A CA 1.522 53.438 52.037 -0.201 0.000 0.627 308 A CB -0.322 18.592 19.000 -0.142 0.000 0.818 308 A HN 0.399 nan 8.150 nan 0.000 0.445 309 Q N -1.163 118.454 119.800 -0.305 0.000 2.212 309 Q HA -0.008 4.332 4.340 -0.001 0.000 0.199 309 Q C 2.074 177.845 176.000 -0.383 0.000 0.950 309 Q CA 0.997 56.603 55.803 -0.327 0.000 0.863 309 Q CB -0.649 27.885 28.738 -0.339 0.000 0.944 309 Q HN 0.589 nan 8.270 nan 0.000 0.465 310 L N 0.517 121.433 121.223 -0.513 0.000 2.042 310 L HA -0.157 4.182 4.340 -0.001 0.000 0.210 310 L C 1.832 178.390 176.870 -0.519 0.000 1.076 310 L CA 1.338 55.868 54.840 -0.517 0.000 0.749 310 L CB -0.567 41.163 42.059 -0.547 0.000 0.893 310 L HN 0.106 nan 8.230 nan 0.000 0.432 311 L N -0.706 120.177 121.223 -0.565 0.000 2.362 311 L HA -0.128 4.212 4.340 -0.001 0.000 0.219 311 L C 2.059 178.794 176.870 -0.225 0.000 1.134 311 L CA 1.411 55.951 54.840 -0.500 0.000 0.807 311 L CB -0.751 41.074 42.059 -0.390 0.000 0.927 311 L HN 0.442 nan 8.230 nan 0.000 0.447 312 Q N -1.409 118.267 119.800 -0.208 0.000 2.212 312 Q HA 0.146 4.486 4.340 -0.001 0.000 0.213 312 Q C 0.569 176.508 176.000 -0.101 0.000 0.874 312 Q CA 0.126 55.849 55.803 -0.133 0.000 0.965 312 Q CB 0.304 28.954 28.738 -0.146 0.000 1.074 312 Q HN 0.277 nan 8.270 nan 0.000 0.473 313 S N 1.150 116.801 115.700 -0.081 0.000 3.419 313 S HA -0.172 4.298 4.470 -0.001 0.000 0.350 313 S C 0.105 174.659 174.600 -0.077 0.000 1.128 313 S CA 0.707 58.882 58.200 -0.041 0.000 0.999 313 S CB -0.813 62.387 63.200 -0.000 0.000 0.923 313 S HN 0.416 nan 8.310 nan 0.000 0.522 314 R N 2.016 122.436 120.500 -0.134 0.000 2.615 314 R HA 0.368 4.708 4.340 -0.001 0.000 0.270 314 R C 1.098 177.315 176.300 -0.138 0.000 1.081 314 R CA 0.125 56.142 56.100 -0.138 0.000 1.154 314 R CB -0.340 29.853 30.300 -0.178 0.000 1.063 314 R HN 0.540 nan 8.270 nan 0.000 0.519 315 T N -2.849 111.645 114.554 -0.100 0.000 2.868 315 T HA 0.034 4.383 4.350 -0.001 0.000 0.292 315 T C 1.420 176.058 174.700 -0.103 0.000 1.028 315 T CA -0.696 61.362 62.100 -0.069 0.000 1.059 315 T CB 1.114 69.968 68.868 -0.023 0.000 0.991 315 T HN 0.291 nan 8.240 nan 0.000 0.531 316 V N 1.748 121.624 119.914 -0.064 0.000 2.453 316 V HA -0.204 3.915 4.120 -0.001 0.000 0.252 316 V C 2.386 178.422 176.094 -0.097 0.000 1.068 316 V CA 2.679 64.933 62.300 -0.077 0.000 1.070 316 V CB -1.065 30.793 31.823 0.059 0.000 0.664 316 V HN 1.066 nan 8.190 nan 0.000 0.461 317 D N -0.634 119.762 120.400 -0.008 0.000 2.144 317 D HA -0.153 4.487 4.640 -0.001 0.000 0.199 317 D C 2.061 178.326 176.300 -0.058 0.000 0.984 317 D CA 1.708 55.733 54.000 0.041 0.000 0.834 317 D CB -0.590 40.373 40.800 0.270 0.000 0.955 317 D HN 0.437 nan 8.370 nan 0.000 0.465 318 V N 1.229 121.095 119.914 -0.080 0.000 2.307 318 V HA -0.258 3.861 4.120 -0.001 0.000 0.245 318 V C 3.103 179.075 176.094 -0.203 0.000 1.045 318 V CA 1.535 63.763 62.300 -0.120 0.000 1.024 318 V CB -0.685 31.063 31.823 -0.126 0.000 0.651 318 V HN 0.365 nan 8.190 nan 0.000 0.449 319 C N 0.030 119.141 119.300 -0.315 0.000 2.398 319 C HA -0.185 4.275 4.460 -0.001 0.000 0.276 319 C C 2.585 177.398 174.990 -0.295 0.000 1.222 319 C CA 1.137 59.847 59.018 -0.514 0.000 1.746 319 C CB -1.026 26.044 27.740 -1.117 0.000 2.039 319 C HN 0.518 nan 8.230 nan 0.000 0.470 320 I N 0.573 121.031 120.570 -0.186 0.000 2.233 320 I HA -0.178 3.991 4.170 -0.001 0.000 0.243 320 I C 2.535 178.614 176.117 -0.063 0.000 1.093 320 I CA 1.469 62.702 61.300 -0.110 0.000 1.380 320 I CB -0.520 37.217 38.000 -0.438 0.000 1.067 320 I HN 0.388 nan 8.210 nan 0.000 0.413 321 K N 0.083 120.439 120.400 -0.073 0.000 2.063 321 K HA -0.235 4.084 4.320 -0.001 0.000 0.208 321 K C 2.314 178.966 176.600 0.086 0.000 1.048 321 K CA 1.679 58.006 56.287 0.066 0.000 0.928 321 K CB -0.567 31.979 32.500 0.078 0.000 0.713 321 K HN 0.414 nan 8.250 nan 0.000 0.442 322 C N 0.929 120.223 119.300 -0.011 0.000 2.413 322 C HA -0.082 4.378 4.460 -0.001 0.000 0.276 322 C C 2.804 177.849 174.990 0.091 0.000 1.248 322 C CA 1.383 60.418 59.018 0.029 0.000 1.742 322 C CB -1.370 26.309 27.740 -0.102 0.000 2.017 322 C HN 0.664 nan 8.230 nan 0.000 0.481 323 G N 0.303 109.024 108.800 -0.131 0.000 2.440 323 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.218 323 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.218 323 G C 1.500 176.479 174.900 0.132 0.000 1.154 323 G CA 1.285 46.176 45.100 -0.348 0.000 0.767 323 G HN 0.591 nan 8.290 nan 0.000 0.552 324 I N -1.086 119.664 120.570 0.300 0.000 2.179 324 I HA -0.105 4.064 4.170 -0.001 0.000 0.242 324 I C 2.465 178.735 176.117 0.254 0.000 1.088 324 I CA 1.173 62.681 61.300 0.345 0.000 1.357 324 I CB -0.248 37.935 38.000 0.305 0.000 1.051 324 I HN 0.399 nan 8.210 nan 0.000 0.409 325 W N 1.738 123.088 121.300 0.084 0.000 2.318 325 W HA -0.314 4.346 4.660 -0.001 0.000 0.313 325 W C 2.558 179.129 176.519 0.086 0.000 1.221 325 W CA 2.272 59.656 57.345 0.065 0.000 1.266 325 W CB -0.348 29.129 29.460 0.028 0.000 1.150 325 W HN 0.119 nan 8.180 nan 0.000 0.496 326 A N 0.603 123.477 122.820 0.090 0.000 1.902 326 A HA -0.055 4.265 4.320 -0.001 0.000 0.217 326 A C 2.107 179.623 177.584 -0.114 0.000 1.181 326 A CA 2.617 54.606 52.037 -0.081 0.000 0.623 326 A CB -1.595 17.497 19.000 0.152 0.000 0.818 326 A HN 0.474 nan 8.150 nan 0.000 0.443 327 A N -0.170 122.654 122.820 0.006 0.000 1.940 327 A HA -0.197 4.123 4.320 -0.001 0.000 0.219 327 A C 2.265 179.809 177.584 -0.068 0.000 1.176 327 A CA 1.614 53.657 52.037 0.011 0.000 0.631 327 A CB -0.468 18.601 19.000 0.114 0.000 0.814 327 A HN 0.571 nan 8.150 nan 0.000 0.446 328 R N -0.615 119.823 120.500 -0.104 0.000 2.066 328 R HA -0.084 4.256 4.340 -0.001 0.000 0.232 328 R C 2.112 178.280 176.300 -0.221 0.000 1.131 328 R CA 1.211 57.230 56.100 -0.135 0.000 0.955 328 R CB -0.361 29.882 30.300 -0.096 0.000 0.851 328 R HN 0.542 nan 8.270 nan 0.000 0.432 329 E N 0.904 120.864 120.200 -0.401 0.000 2.049 329 E HA -0.220 4.129 4.350 -0.001 0.000 0.198 329 E C 2.032 178.481 176.600 -0.250 0.000 1.007 329 E CA 1.345 57.517 56.400 -0.379 0.000 0.809 329 E CB -0.268 29.095 29.700 -0.561 0.000 0.749 329 E HN 0.206 nan 8.360 nan 0.000 0.450 330 I N 1.098 121.524 120.570 -0.239 0.000 2.454 330 I HA -0.211 3.958 4.170 -0.001 0.000 0.254 330 I C 2.289 178.323 176.117 -0.139 0.000 1.156 330 I CA 0.814 61.994 61.300 -0.200 0.000 1.433 330 I CB -0.216 37.680 38.000 -0.173 0.000 1.082 330 I HN 0.064 nan 8.210 nan 0.000 0.432 331 I N -0.696 119.805 120.570 -0.116 0.000 3.001 331 I HA -0.148 4.022 4.170 -0.001 0.000 0.268 331 I C 1.016 177.087 176.117 -0.077 0.000 1.267 331 I CA 0.550 61.801 61.300 -0.082 0.000 1.472 331 I CB -0.132 37.832 38.000 -0.061 0.000 1.089 331 I HN 0.321 nan 8.210 nan 0.000 0.468 332 Q N 0.000 119.744 119.800 -0.094 0.000 2.315 332 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 332 Q CA 0.000 55.759 55.803 -0.073 0.000 1.022 332 Q CB 0.000 28.698 28.738 -0.067 0.000 1.108 332 Q HN 0.000 nan 8.270 nan 0.000 0.481