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 3lbm_1_C DATA FIRST_RESID 3 DATA SEQUENCE TNLRGVMAAL LTPFDQQQAL DKASLRRLVQ FNIQQGIDGL YVGGSTGEAF DATA SEQUENCE VQSLSEREQV LEIVAEEAKG KIKLIAHVGC VSTAESQQLA ASAKRYGFDA DATA SEQUENCE VSAVTPFYYP FSFEEHCDHY RAIIDSADGL PMVVYNIPAL SGVKLTLDQI DATA SEQUENCE NTLVTLPGVG ALKQTSGDLY QMEQIRREHP DLVLYNGYDE IFASGLLAGA DATA SEQUENCE DGGIGSTYNI MGWRYQGIVK ALKEGDIQTA QKLQTECNKV IDLLIKTGVF DATA SEQUENCE RGLKTVLHYM DVVSVPLCRK PFGPVDEKYL PELKALAQQL MQER 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.717 174.700 0.028 0.000 1.109 3 T CA 0.000 62.114 62.100 0.024 0.000 1.349 3 T CB 0.000 68.881 68.868 0.022 0.000 0.612 4 N N 1.394 120.116 118.700 0.036 0.000 2.934 4 N HA 0.562 5.302 4.740 -0.001 0.000 0.253 4 N C -0.385 175.163 175.510 0.063 0.000 1.466 4 N CA -1.229 51.845 53.050 0.040 0.000 0.858 4 N CB 0.677 39.180 38.487 0.027 0.000 1.459 4 N HN 0.309 nan 8.380 nan 0.000 0.532 5 L N -0.670 120.599 121.223 0.076 0.000 2.628 5 L HA 0.339 4.679 4.340 -0.001 0.000 0.229 5 L C 0.370 177.340 176.870 0.167 0.000 1.137 5 L CA -0.282 54.643 54.840 0.142 0.000 0.909 5 L CB -0.252 41.912 42.059 0.176 0.000 1.137 5 L HN 0.310 nan 8.230 nan 0.000 0.470 6 R N 0.637 121.183 120.500 0.076 0.000 2.543 6 R HA 0.503 4.842 4.340 -0.001 0.000 0.277 6 R C 0.383 176.773 176.300 0.149 0.000 1.074 6 R CA 0.519 56.652 56.100 0.055 0.000 1.076 6 R CB 0.633 30.935 30.300 0.004 0.000 0.993 6 R HN 0.185 nan 8.270 nan 0.000 0.459 7 G N 0.105 109.031 108.800 0.211 0.000 2.362 7 G HA2 0.041 4.001 3.960 -0.001 0.000 0.288 7 G HA3 0.041 4.001 3.960 -0.001 0.000 0.288 7 G C -1.720 173.360 174.900 0.299 0.000 1.305 7 G CA -1.006 44.227 45.100 0.220 0.000 0.910 7 G HN 0.381 nan 8.290 nan 0.000 0.518 8 V N 2.107 122.154 119.914 0.221 0.000 2.328 8 V HA 0.626 4.745 4.120 -0.001 0.000 0.278 8 V C 0.079 176.290 176.094 0.195 0.000 1.021 8 V CA -0.306 62.118 62.300 0.206 0.000 0.838 8 V CB 1.014 32.864 31.823 0.045 0.000 0.999 8 V HN 0.613 nan 8.190 nan 0.000 0.447 9 M N 4.384 124.122 119.600 0.229 0.000 2.253 9 M HA 0.637 5.117 4.480 -0.001 0.000 0.314 9 M C -0.075 176.253 176.300 0.047 0.000 1.019 9 M CA -0.518 54.841 55.300 0.099 0.000 0.932 9 M CB 1.726 34.301 32.600 -0.041 0.000 1.606 9 M HN 0.539 nan 8.290 nan 0.000 0.430 10 A N 2.632 125.492 122.820 0.068 0.000 2.388 10 A HA 0.696 5.016 4.320 -0.001 0.000 0.257 10 A C 0.382 177.887 177.584 -0.131 0.000 1.095 10 A CA -0.441 51.554 52.037 -0.070 0.000 0.791 10 A CB 0.273 19.297 19.000 0.039 0.000 1.029 10 A HN 0.957 nan 8.150 nan 0.000 0.489 11 A N 2.556 125.228 122.820 -0.247 0.000 2.343 11 A HA 0.496 4.815 4.320 -0.001 0.000 0.305 11 A C -0.034 177.483 177.584 -0.112 0.000 1.308 11 A CA -0.358 51.603 52.037 -0.127 0.000 0.949 11 A CB -0.394 18.483 19.000 -0.205 0.000 1.148 11 A HN 1.077 nan 8.150 nan 0.000 0.545 12 L N 3.357 124.539 121.223 -0.068 0.000 2.416 12 L HA 0.348 4.688 4.340 -0.001 0.000 0.272 12 L C -0.059 176.713 176.870 -0.164 0.000 1.161 12 L CA 0.329 55.115 54.840 -0.088 0.000 0.845 12 L CB 0.374 42.400 42.059 -0.055 0.000 1.119 12 L HN 0.627 nan 8.230 nan 0.000 0.464 13 L N 3.561 124.680 121.223 -0.174 0.000 2.439 13 L HA 0.398 4.738 4.340 -0.001 0.000 0.261 13 L C 0.301 177.006 176.870 -0.274 0.000 1.153 13 L CA -0.314 54.371 54.840 -0.258 0.000 0.808 13 L CB 0.890 42.820 42.059 -0.214 0.000 1.126 13 L HN 0.565 nan 8.230 nan 0.000 0.460 14 T N 2.159 116.479 114.554 -0.391 0.000 2.821 14 T HA 0.352 4.702 4.350 -0.001 0.000 0.307 14 T C -2.478 171.720 174.700 -0.836 0.000 1.034 14 T CA -1.217 60.563 62.100 -0.532 0.000 0.953 14 T CB 1.203 69.725 68.868 -0.576 0.000 0.968 14 T HN 0.237 nan 8.240 nan 0.000 0.462 15 P HA 0.413 nan 4.420 nan 0.000 0.275 15 P C -0.879 176.083 177.300 -0.563 0.000 1.227 15 P CA -0.391 62.426 63.100 -0.471 0.000 0.781 15 P CB 0.419 31.983 31.700 -0.227 0.000 0.906 16 F N 0.897 120.827 119.950 -0.033 0.000 2.556 16 F HA 0.360 4.886 4.527 -0.001 0.000 0.327 16 F C 0.917 176.703 175.800 -0.025 0.000 1.059 16 F CA -0.704 57.282 58.000 -0.023 0.000 0.953 16 F CB 0.727 39.720 39.000 -0.013 0.000 1.227 16 F HN 0.275 nan 8.300 nan 0.000 0.478 17 D N -0.363 120.162 120.400 0.207 0.000 2.478 17 D HA 0.111 4.750 4.640 -0.001 0.000 0.269 17 D C 0.684 177.032 176.300 0.080 0.000 1.232 17 D CA -0.342 53.717 54.000 0.099 0.000 1.059 17 D CB 0.364 41.205 40.800 0.067 0.000 1.104 17 D HN 0.396 nan 8.370 nan 0.000 0.566 18 Q N -1.298 118.525 119.800 0.039 0.000 2.291 18 Q HA -0.104 4.236 4.340 -0.001 0.000 0.206 18 Q C 0.926 176.935 176.000 0.014 0.000 0.976 18 Q CA 1.013 56.828 55.803 0.021 0.000 0.875 18 Q CB -0.042 28.702 28.738 0.009 0.000 0.927 18 Q HN 0.498 nan 8.270 nan 0.000 0.450 19 Q N 0.060 119.869 119.800 0.015 0.000 2.222 19 Q HA 0.056 4.395 4.340 -0.001 0.000 0.206 19 Q C -0.033 175.949 176.000 -0.030 0.000 0.877 19 Q CA 0.009 55.809 55.803 -0.004 0.000 0.958 19 Q CB 0.645 29.383 28.738 0.000 0.000 1.075 19 Q HN 0.313 nan 8.270 nan 0.000 0.483 20 Q N -2.187 117.593 119.800 -0.033 0.000 2.465 20 Q HA -0.191 4.149 4.340 -0.001 0.000 0.248 20 Q C -0.206 175.695 176.000 -0.166 0.000 0.819 20 Q CA 1.026 56.728 55.803 -0.168 0.000 1.219 20 Q CB -2.167 26.430 28.738 -0.236 0.000 1.472 20 Q HN 0.361 nan 8.270 nan 0.000 0.630 21 A N 0.543 123.386 122.820 0.038 0.000 2.294 21 A HA 0.648 4.968 4.320 -0.001 0.000 0.330 21 A C 0.138 177.898 177.584 0.294 0.000 1.133 21 A CA -0.569 51.534 52.037 0.110 0.000 0.836 21 A CB 0.712 19.749 19.000 0.062 0.000 1.190 21 A HN 0.242 nan 8.150 nan 0.000 0.492 22 L N 0.969 122.364 121.223 0.287 0.000 2.601 22 L HA 0.072 4.412 4.340 -0.001 0.000 0.277 22 L C -0.090 176.840 176.870 0.101 0.000 1.219 22 L CA 0.550 55.519 54.840 0.215 0.000 0.915 22 L CB 0.081 42.204 42.059 0.108 0.000 1.160 22 L HN 0.642 nan 8.230 nan 0.000 0.494 23 D N 4.328 124.751 120.400 0.039 0.000 2.479 23 D HA 0.119 4.759 4.640 -0.001 0.000 0.218 23 D C 0.814 177.098 176.300 -0.027 0.000 1.131 23 D CA -0.132 53.873 54.000 0.007 0.000 0.916 23 D CB 0.615 41.413 40.800 -0.003 0.000 1.022 23 D HN 0.619 nan 8.370 nan 0.000 0.515 24 K N 1.898 122.290 120.400 -0.014 0.000 2.057 24 K HA -0.134 4.185 4.320 -0.001 0.000 0.207 24 K C 1.880 178.463 176.600 -0.028 0.000 1.049 24 K CA 1.360 57.631 56.287 -0.025 0.000 0.931 24 K CB 0.038 32.527 32.500 -0.017 0.000 0.714 24 K HN 0.387 nan 8.250 nan 0.000 0.440 25 A N 1.078 123.885 122.820 -0.020 0.000 1.933 25 A HA -0.149 4.170 4.320 -0.001 0.000 0.218 25 A C 2.216 179.783 177.584 -0.027 0.000 1.175 25 A CA 1.814 53.839 52.037 -0.020 0.000 0.628 25 A CB -0.477 18.515 19.000 -0.013 0.000 0.814 25 A HN 0.172 nan 8.150 nan 0.000 0.444 26 S N -0.731 114.948 115.700 -0.036 0.000 2.387 26 S HA -0.078 4.392 4.470 -0.001 0.000 0.226 26 S C 1.827 176.390 174.600 -0.061 0.000 1.026 26 S CA 1.163 59.334 58.200 -0.049 0.000 0.972 26 S CB -0.339 62.827 63.200 -0.057 0.000 0.814 26 S HN 0.508 nan 8.310 nan 0.000 0.477 27 L N 2.321 123.502 121.223 -0.071 0.000 2.017 27 L HA -0.053 4.286 4.340 -0.001 0.000 0.208 27 L C 2.162 179.007 176.870 -0.041 0.000 1.073 27 L CA 1.762 56.557 54.840 -0.075 0.000 0.745 27 L CB -0.478 41.531 42.059 -0.083 0.000 0.894 27 L HN 0.119 nan 8.230 nan 0.000 0.432 28 R N -0.852 119.629 120.500 -0.032 0.000 2.081 28 R HA -0.121 4.219 4.340 -0.001 0.000 0.235 28 R C 2.397 178.698 176.300 0.002 0.000 1.131 28 R CA 1.599 57.688 56.100 -0.017 0.000 0.960 28 R CB -0.420 29.869 30.300 -0.018 0.000 0.856 28 R HN 0.380 nan 8.270 nan 0.000 0.436 29 R N 0.399 120.897 120.500 -0.002 0.000 2.105 29 R HA -0.140 4.199 4.340 -0.001 0.000 0.239 29 R C 2.270 178.603 176.300 0.055 0.000 1.135 29 R CA 1.141 57.251 56.100 0.015 0.000 0.967 29 R CB -0.406 29.883 30.300 -0.018 0.000 0.861 29 R HN 0.118 nan 8.270 nan 0.000 0.442 30 L N 0.599 121.839 121.223 0.027 0.000 2.093 30 L HA -0.117 4.223 4.340 -0.001 0.000 0.208 30 L C 2.033 178.973 176.870 0.117 0.000 1.085 30 L CA 1.455 56.341 54.840 0.077 0.000 0.755 30 L CB -0.251 41.813 42.059 0.010 0.000 0.904 30 L HN -0.105 nan 8.230 nan 0.000 0.435 31 V N -0.360 119.588 119.914 0.057 0.000 2.295 31 V HA -0.289 3.830 4.120 -0.001 0.000 0.246 31 V C 2.647 178.781 176.094 0.066 0.000 1.049 31 V CA 1.781 64.109 62.300 0.045 0.000 1.024 31 V CB -0.723 31.106 31.823 0.009 0.000 0.648 31 V HN 0.512 nan 8.190 nan 0.000 0.447 32 Q N -1.122 118.723 119.800 0.074 0.000 2.170 32 Q HA -0.169 4.171 4.340 -0.001 0.000 0.203 32 Q C 2.073 178.150 176.000 0.128 0.000 0.976 32 Q CA 1.565 57.415 55.803 0.077 0.000 0.858 32 Q CB -0.533 28.244 28.738 0.065 0.000 0.907 32 Q HN 0.669 nan 8.270 nan 0.000 0.433 33 F N 2.317 122.278 119.950 0.019 0.000 2.146 33 F HA -0.125 4.402 4.527 -0.001 0.000 0.298 33 F C 1.845 177.684 175.800 0.065 0.000 1.096 33 F CA 1.046 59.071 58.000 0.040 0.000 1.275 33 F CB -0.209 38.818 39.000 0.044 0.000 1.008 33 F HN 0.073 nan 8.300 nan 0.000 0.480 34 N N 0.890 119.640 118.700 0.084 0.000 2.084 34 N HA -0.196 4.544 4.740 -0.001 0.000 0.190 34 N C 2.133 177.626 175.510 -0.029 0.000 1.030 34 N CA 1.947 54.998 53.050 0.002 0.000 0.849 34 N CB -0.400 38.126 38.487 0.066 0.000 1.012 34 N HN 0.352 nan 8.380 nan 0.000 0.423 35 I N 1.716 122.284 120.570 -0.004 0.000 2.163 35 I HA -0.269 3.900 4.170 -0.001 0.000 0.243 35 I C 2.193 178.289 176.117 -0.035 0.000 1.085 35 I CA 1.084 62.378 61.300 -0.010 0.000 1.347 35 I CB -0.234 37.766 38.000 -0.001 0.000 1.044 35 I HN 0.111 nan 8.210 nan 0.000 0.408 36 Q N 0.368 120.131 119.800 -0.062 0.000 2.291 36 Q HA -0.215 4.125 4.340 -0.001 0.000 0.206 36 Q C 1.912 177.833 176.000 -0.131 0.000 0.976 36 Q CA 1.217 56.965 55.803 -0.090 0.000 0.875 36 Q CB -0.285 28.399 28.738 -0.089 0.000 0.927 36 Q HN 0.647 nan 8.270 nan 0.000 0.450 37 Q N -0.896 118.814 119.800 -0.149 0.000 2.451 37 Q HA 0.083 4.423 4.340 -0.001 0.000 0.206 37 Q C 0.589 176.607 176.000 0.029 0.000 0.947 37 Q CA 0.488 56.258 55.803 -0.055 0.000 0.937 37 Q CB 0.416 29.151 28.738 -0.006 0.000 1.025 37 Q HN 0.543 nan 8.270 nan 0.000 0.511 38 G N 1.413 110.213 108.800 -0.001 0.000 2.132 38 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.234 38 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.234 38 G C -0.018 174.902 174.900 0.034 0.000 0.989 38 G CA -0.177 44.935 45.100 0.020 0.000 0.676 38 G HN 0.296 nan 8.290 nan 0.000 0.522 39 I N 0.996 121.584 120.570 0.030 0.000 2.813 39 I HA 0.249 4.419 4.170 -0.001 0.000 0.287 39 I C 1.207 177.352 176.117 0.046 0.000 1.196 39 I CA -0.025 61.301 61.300 0.044 0.000 1.421 39 I CB 0.642 38.673 38.000 0.051 0.000 1.365 39 I HN 0.146 nan 8.210 nan 0.000 0.591 40 D N 4.701 125.139 120.400 0.064 0.000 2.323 40 D HA 0.185 4.825 4.640 -0.001 0.000 0.209 40 D C 0.560 176.897 176.300 0.062 0.000 0.973 40 D CA 0.915 54.955 54.000 0.067 0.000 0.874 40 D CB 0.307 41.162 40.800 0.093 0.000 0.930 40 D HN 0.668 nan 8.370 nan 0.000 0.521 41 G N -0.576 108.260 108.800 0.062 0.000 2.441 41 G HA2 0.493 4.453 3.960 -0.001 0.000 0.294 41 G HA3 0.493 4.453 3.960 -0.001 0.000 0.294 41 G C -1.976 172.953 174.900 0.048 0.000 1.393 41 G CA -0.810 44.319 45.100 0.049 0.000 0.796 41 G HN 0.023 nan 8.290 nan 0.000 0.494 42 L N -0.095 121.155 121.223 0.046 0.000 2.381 42 L HA 0.545 4.884 4.340 -0.001 0.000 0.268 42 L C -1.439 175.490 176.870 0.098 0.000 0.997 42 L CA -1.015 53.858 54.840 0.054 0.000 0.818 42 L CB 2.654 44.736 42.059 0.039 0.000 1.310 42 L HN 0.650 nan 8.230 nan 0.000 0.416 43 Y N 2.747 122.998 120.300 -0.082 0.000 2.334 43 Y HA 0.614 5.164 4.550 -0.000 0.000 0.336 43 Y C -0.879 174.982 175.900 -0.065 0.000 0.960 43 Y CA -0.607 57.432 58.100 -0.100 0.000 1.164 43 Y CB 1.354 39.671 38.460 -0.237 0.000 1.155 43 Y HN 0.200 nan 8.280 nan 0.000 0.478 44 V N 5.398 125.166 119.914 -0.244 0.000 2.495 44 V HA 0.616 4.735 4.120 -0.001 0.000 0.298 44 V C 0.553 176.498 176.094 -0.248 0.000 1.031 44 V CA -0.199 62.011 62.300 -0.149 0.000 0.871 44 V CB 1.229 33.068 31.823 0.028 0.000 0.988 44 V HN 1.032 nan 8.190 nan 0.000 0.432 45 G N 3.192 111.886 108.800 -0.176 0.000 2.141 45 G HA2 -0.124 3.835 3.960 -0.001 0.000 0.242 45 G HA3 -0.124 3.835 3.960 -0.001 0.000 0.242 45 G C 0.469 175.324 174.900 -0.074 0.000 0.982 45 G CA 0.144 45.155 45.100 -0.149 0.000 0.662 45 G HN 1.319 nan 8.290 nan 0.000 0.527 46 G N -0.332 108.388 108.800 -0.134 0.000 2.509 46 G HA2 0.556 4.516 3.960 -0.001 0.000 0.269 46 G HA3 0.556 4.516 3.960 -0.001 0.000 0.269 46 G C 1.335 176.154 174.900 -0.135 0.000 1.416 46 G CA 0.987 45.999 45.100 -0.147 0.000 1.052 46 G HN 0.649 nan 8.290 nan 0.000 0.542 47 S N -0.682 115.066 115.700 0.081 0.000 2.370 47 S HA -0.159 4.310 4.470 -0.001 0.000 0.226 47 S C 2.445 177.000 174.600 -0.075 0.000 1.033 47 S CA 1.996 60.328 58.200 0.219 0.000 1.011 47 S CB -0.503 62.927 63.200 0.384 0.000 0.852 47 S HN 0.580 nan 8.310 nan 0.000 0.457 48 T N 1.272 115.666 114.554 -0.267 0.000 2.915 48 T HA -0.001 4.349 4.350 -0.001 0.000 0.269 48 T C 1.787 176.049 174.700 -0.730 0.000 1.071 48 T CA 1.181 62.795 62.100 -0.811 0.000 1.132 48 T CB -0.452 68.175 68.868 -0.402 0.000 0.878 48 T HN 0.559 nan 8.240 nan 0.000 0.479 49 G N 0.431 109.002 108.800 -0.381 0.000 3.026 49 G HA2 0.111 4.071 3.960 -0.001 0.000 0.208 49 G HA3 0.111 4.071 3.960 -0.001 0.000 0.208 49 G C 0.221 175.002 174.900 -0.198 0.000 1.169 49 G CA -0.131 44.796 45.100 -0.287 0.000 0.788 49 G HN 0.575 nan 8.290 nan 0.000 0.533 50 E N -1.604 118.490 120.200 -0.177 0.000 2.637 50 E HA -0.296 4.054 4.350 -0.001 0.000 0.265 50 E C 1.706 178.337 176.600 0.051 0.000 1.073 50 E CA 0.087 56.535 56.400 0.080 0.000 0.778 50 E CB -1.417 28.445 29.700 0.270 0.000 1.362 50 E HN 0.515 nan 8.360 nan 0.000 0.413 51 A N -0.262 122.455 122.820 -0.173 0.000 2.024 51 A HA -0.132 4.187 4.320 -0.001 0.000 0.220 51 A C 1.452 178.885 177.584 -0.250 0.000 1.164 51 A CA 1.411 53.275 52.037 -0.289 0.000 0.643 51 A CB -0.361 18.325 19.000 -0.522 0.000 0.806 51 A HN 0.310 nan 8.150 nan 0.000 0.451 52 F N -0.705 119.366 119.950 0.201 0.000 2.811 52 F HA 0.107 4.633 4.527 -0.001 0.000 0.301 52 F C 1.527 177.424 175.800 0.161 0.000 1.151 52 F CA 0.692 58.817 58.000 0.208 0.000 1.412 52 F CB 0.076 39.215 39.000 0.231 0.000 1.113 52 F HN 0.136 nan 8.300 nan 0.000 0.579 53 V N -2.756 117.306 119.914 0.245 0.000 3.006 53 V HA 0.373 4.492 4.120 -0.001 0.000 0.357 53 V C -0.098 176.058 176.094 0.104 0.000 1.377 53 V CA -0.258 62.142 62.300 0.167 0.000 1.198 53 V CB -0.677 31.248 31.823 0.170 0.000 1.216 53 V HN 0.135 nan 8.190 nan 0.000 0.520 54 Q N 1.169 121.029 119.800 0.100 0.000 2.413 54 Q HA 0.636 4.976 4.340 -0.001 0.000 0.276 54 Q C -0.009 176.026 176.000 0.058 0.000 1.099 54 Q CA -0.344 55.503 55.803 0.073 0.000 0.814 54 Q CB 2.638 31.423 28.738 0.078 0.000 1.379 54 Q HN 0.648 nan 8.270 nan 0.000 0.436 55 S N 0.644 116.370 115.700 0.044 0.000 2.624 55 S HA 0.257 4.726 4.470 -0.001 0.000 0.263 55 S C 1.170 175.786 174.600 0.027 0.000 1.287 55 S CA -0.609 57.611 58.200 0.035 0.000 0.990 55 S CB 0.437 63.652 63.200 0.025 0.000 0.950 55 S HN 0.679 nan 8.310 nan 0.000 0.561 56 L N 0.903 122.138 121.223 0.020 0.000 2.042 56 L HA -0.103 4.236 4.340 -0.001 0.000 0.210 56 L C 3.076 179.952 176.870 0.009 0.000 1.076 56 L CA 1.699 56.542 54.840 0.006 0.000 0.749 56 L CB -0.911 41.147 42.059 -0.002 0.000 0.893 56 L HN 0.925 nan 8.230 nan 0.000 0.432 57 S N -0.314 115.396 115.700 0.016 0.000 2.382 57 S HA -0.200 4.269 4.470 -0.001 0.000 0.228 57 S C 1.795 176.412 174.600 0.029 0.000 1.027 57 S CA 1.413 59.627 58.200 0.024 0.000 0.991 57 S CB -0.062 63.151 63.200 0.022 0.000 0.823 57 S HN 0.429 nan 8.310 nan 0.000 0.469 58 E N 0.329 120.547 120.200 0.030 0.000 2.072 58 E HA -0.094 4.255 4.350 -0.001 0.000 0.191 58 E C 2.494 179.112 176.600 0.029 0.000 0.985 58 E CA 0.951 57.375 56.400 0.040 0.000 0.801 58 E CB -0.072 29.665 29.700 0.061 0.000 0.750 58 E HN 0.461 nan 8.360 nan 0.000 0.452 59 R N 0.784 121.292 120.500 0.013 0.000 2.081 59 R HA -0.133 4.206 4.340 -0.001 0.000 0.235 59 R C 2.217 178.513 176.300 -0.007 0.000 1.131 59 R CA 1.332 57.422 56.100 -0.017 0.000 0.960 59 R CB -0.133 30.140 30.300 -0.045 0.000 0.856 59 R HN 0.216 nan 8.270 nan 0.000 0.436 60 E N 0.569 120.784 120.200 0.025 0.000 2.077 60 E HA -0.277 4.073 4.350 -0.001 0.000 0.193 60 E C 2.083 178.736 176.600 0.088 0.000 0.989 60 E CA 1.145 57.611 56.400 0.109 0.000 0.800 60 E CB -0.054 29.725 29.700 0.132 0.000 0.746 60 E HN 0.353 nan 8.360 nan 0.000 0.452 61 Q N 0.853 120.672 119.800 0.032 0.000 2.096 61 Q HA -0.184 4.156 4.340 -0.001 0.000 0.204 61 Q C 2.217 178.192 176.000 -0.042 0.000 0.982 61 Q CA 1.567 57.361 55.803 -0.016 0.000 0.850 61 Q CB 0.091 28.829 28.738 0.000 0.000 0.901 61 Q HN 0.139 nan 8.270 nan 0.000 0.422 62 V N 1.054 120.956 119.914 -0.019 0.000 2.358 62 V HA -0.274 3.846 4.120 -0.001 0.000 0.246 62 V C 2.364 178.461 176.094 0.005 0.000 1.047 62 V CA 1.512 63.796 62.300 -0.025 0.000 1.035 62 V CB -0.531 31.270 31.823 -0.037 0.000 0.658 62 V HN 0.404 nan 8.190 nan 0.000 0.452 63 L N -0.134 121.104 121.223 0.026 0.000 2.042 63 L HA -0.248 4.092 4.340 -0.001 0.000 0.210 63 L C 2.601 179.561 176.870 0.150 0.000 1.076 63 L CA 2.196 57.125 54.840 0.149 0.000 0.749 63 L CB -0.600 41.496 42.059 0.062 0.000 0.893 63 L HN 0.437 nan 8.230 nan 0.000 0.432 64 E N 0.754 120.804 120.200 -0.250 0.000 2.051 64 E HA -0.228 4.121 4.350 -0.001 0.000 0.192 64 E C 2.300 178.739 176.600 -0.269 0.000 0.991 64 E CA 1.262 57.276 56.400 -0.644 0.000 0.799 64 E CB -0.026 29.165 29.700 -0.849 0.000 0.748 64 E HN 0.445 nan 8.360 nan 0.000 0.449 65 I N 0.329 120.808 120.570 -0.151 0.000 2.252 65 I HA -0.239 3.930 4.170 -0.001 0.000 0.245 65 I C 2.329 178.408 176.117 -0.063 0.000 1.102 65 I CA 0.600 61.844 61.300 -0.094 0.000 1.385 65 I CB -0.095 37.864 38.000 -0.067 0.000 1.064 65 I HN 0.076 nan 8.210 nan 0.000 0.414 66 V N 1.035 120.938 119.914 -0.018 0.000 2.407 66 V HA -0.282 3.838 4.120 -0.001 0.000 0.248 66 V C 2.699 178.739 176.094 -0.090 0.000 1.055 66 V CA 1.941 64.233 62.300 -0.014 0.000 1.049 66 V CB -0.949 30.916 31.823 0.070 0.000 0.662 66 V HN 0.490 nan 8.190 nan 0.000 0.455 67 A N -0.385 122.368 122.820 -0.112 0.000 1.902 67 A HA -0.236 4.084 4.320 -0.001 0.000 0.217 67 A C 2.166 179.667 177.584 -0.138 0.000 1.181 67 A CA 1.790 53.691 52.037 -0.227 0.000 0.623 67 A CB -0.464 18.442 19.000 -0.157 0.000 0.818 67 A HN 0.608 nan 8.150 nan 0.000 0.443 68 E N -0.399 119.737 120.200 -0.107 0.000 2.085 68 E HA -0.195 4.155 4.350 -0.001 0.000 0.194 68 E C 1.903 178.463 176.600 -0.068 0.000 0.994 68 E CA 1.286 57.638 56.400 -0.081 0.000 0.801 68 E CB -0.087 29.566 29.700 -0.079 0.000 0.743 68 E HN 0.548 nan 8.360 nan 0.000 0.453 69 E N -0.536 119.623 120.200 -0.067 0.000 2.158 69 E HA -0.039 4.311 4.350 -0.001 0.000 0.191 69 E C 1.386 177.953 176.600 -0.055 0.000 0.982 69 E CA 0.901 57.271 56.400 -0.051 0.000 0.823 69 E CB 0.370 30.047 29.700 -0.039 0.000 0.766 69 E HN 0.224 nan 8.360 nan 0.000 0.468 70 A N 0.518 123.289 122.820 -0.083 0.000 2.390 70 A HA 0.088 4.408 4.320 -0.001 0.000 0.225 70 A C 1.011 178.529 177.584 -0.110 0.000 1.232 70 A CA -0.328 51.658 52.037 -0.085 0.000 0.964 70 A CB 0.225 19.173 19.000 -0.086 0.000 1.064 70 A HN -0.019 nan 8.150 nan 0.000 0.525 71 K N 0.586 120.900 120.400 -0.143 0.000 2.472 71 K HA 0.272 4.592 4.320 -0.001 0.000 0.280 71 K C 1.152 177.701 176.600 -0.085 0.000 1.028 71 K CA 1.163 57.361 56.287 -0.147 0.000 1.045 71 K CB -0.147 32.264 32.500 -0.150 0.000 0.902 71 K HN 0.908 nan 8.250 nan 0.000 0.478 72 G N 3.620 112.377 108.800 -0.071 0.000 2.199 72 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.254 72 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.254 72 G C 0.686 175.566 174.900 -0.033 0.000 0.982 72 G CA 0.627 45.701 45.100 -0.042 0.000 0.632 72 G HN 0.707 nan 8.290 nan 0.000 0.529 73 K N -0.449 119.927 120.400 -0.039 0.000 2.306 73 K HA 0.490 4.810 4.320 -0.001 0.000 0.200 73 K C 1.216 177.804 176.600 -0.019 0.000 1.083 73 K CA 1.147 57.419 56.287 -0.026 0.000 0.959 73 K CB 0.521 33.005 32.500 -0.027 0.000 0.994 73 K HN 0.691 nan 8.250 nan 0.000 0.492 74 I N -1.971 118.582 120.570 -0.027 0.000 3.279 74 I HA 0.433 4.602 4.170 -0.001 0.000 0.315 74 I C -1.121 174.984 176.117 -0.021 0.000 1.187 74 I CA -1.490 59.803 61.300 -0.012 0.000 0.953 74 I CB 1.491 39.489 38.000 -0.003 0.000 1.279 74 I HN -0.344 nan 8.210 nan 0.000 0.465 75 K N 2.363 122.767 120.400 0.008 0.000 2.295 75 K HA 0.571 4.891 4.320 -0.001 0.000 0.270 75 K C -0.932 175.667 176.600 -0.002 0.000 1.011 75 K CA -0.179 56.117 56.287 0.014 0.000 0.953 75 K CB 0.961 33.499 32.500 0.062 0.000 0.956 75 K HN 0.549 nan 8.250 nan 0.000 0.477 76 L N 3.882 125.095 121.223 -0.016 0.000 2.406 76 L HA 0.493 4.832 4.340 -0.001 0.000 0.272 76 L C -0.374 176.629 176.870 0.222 0.000 0.980 76 L CA -0.559 54.276 54.840 -0.009 0.000 0.831 76 L CB 1.301 43.096 42.059 -0.440 0.000 1.253 76 L HN 0.402 nan 8.230 nan 0.000 0.406 77 I N 2.819 123.544 120.570 0.260 0.000 2.406 77 I HA 0.517 4.687 4.170 -0.001 0.000 0.290 77 I C 0.208 176.352 176.117 0.045 0.000 0.999 77 I CA -0.488 60.931 61.300 0.199 0.000 1.124 77 I CB 2.073 40.166 38.000 0.155 0.000 1.289 77 I HN 0.619 nan 8.210 nan 0.000 0.441 78 A N 5.906 128.659 122.820 -0.112 0.000 2.260 78 A HA 0.260 4.579 4.320 -0.001 0.000 0.312 78 A C -0.338 176.995 177.584 -0.418 0.000 1.321 78 A CA -0.361 51.371 52.037 -0.509 0.000 0.928 78 A CB -0.021 18.430 19.000 -0.915 0.000 1.158 78 A HN 0.798 nan 8.150 nan 0.000 0.542 79 H N 3.683 122.414 119.070 -0.565 0.000 2.864 79 H HA 0.284 4.839 4.556 -0.001 0.000 0.281 79 H C 0.464 175.655 175.328 -0.229 0.000 1.093 79 H CA 0.572 56.375 56.048 -0.408 0.000 1.453 79 H CB 1.251 30.723 29.762 -0.485 0.000 1.462 79 H HN 0.533 nan 8.280 nan 0.000 0.480 80 V N 2.583 122.090 119.914 -0.677 0.000 3.578 80 V HA 0.391 4.511 4.120 -0.001 0.000 0.290 80 V C 1.089 176.934 176.094 -0.416 0.000 1.376 80 V CA 0.117 62.145 62.300 -0.453 0.000 1.083 80 V CB 0.030 31.674 31.823 -0.300 0.000 0.911 80 V HN 0.672 nan 8.190 nan 0.000 0.433 81 G N -0.189 108.179 108.800 -0.720 0.000 2.398 81 G HA2 0.431 4.390 3.960 -0.001 0.000 0.246 81 G HA3 0.431 4.390 3.960 -0.001 0.000 0.246 81 G C -0.367 174.689 174.900 0.260 0.000 1.289 81 G CA 0.323 45.369 45.100 -0.090 0.000 0.869 81 G HN 0.518 nan 8.290 nan 0.000 0.543 82 C N 0.792 120.226 119.300 0.224 0.000 3.213 82 C HA 0.380 4.839 4.460 -0.001 0.000 0.319 82 C C 1.731 176.738 174.990 0.029 0.000 1.386 82 C CA -0.539 58.605 59.018 0.211 0.000 1.494 82 C CB 1.509 29.311 27.740 0.103 0.000 1.905 82 C HN 0.548 nan 8.230 nan 0.000 0.456 83 V N 1.153 120.951 119.914 -0.194 0.000 2.358 83 V HA -0.088 4.031 4.120 -0.001 0.000 0.246 83 V C 1.383 177.409 176.094 -0.114 0.000 1.047 83 V CA 2.003 64.125 62.300 -0.297 0.000 1.035 83 V CB -0.420 31.206 31.823 -0.328 0.000 0.658 83 V HN 0.888 nan 8.190 nan 0.000 0.452 84 S N -0.193 115.491 115.700 -0.028 0.000 2.531 84 S HA 0.014 4.483 4.470 -0.001 0.000 0.279 84 S C 1.377 175.998 174.600 0.035 0.000 1.305 84 S CA 0.230 58.426 58.200 -0.006 0.000 1.058 84 S CB 1.177 64.375 63.200 -0.003 0.000 0.899 84 S HN 0.498 nan 8.310 nan 0.000 0.493 85 T N 5.325 119.889 114.554 0.017 0.000 2.777 85 T HA -0.048 4.302 4.350 -0.001 0.000 0.266 85 T C 2.133 176.759 174.700 -0.124 0.000 1.040 85 T CA 1.435 63.491 62.100 -0.074 0.000 1.141 85 T CB -0.579 68.246 68.868 -0.072 0.000 0.868 85 T HN 0.796 nan 8.240 nan 0.000 0.444 86 A N 1.709 124.480 122.820 -0.080 0.000 1.933 86 A HA -0.133 4.187 4.320 -0.001 0.000 0.218 86 A C 2.201 179.740 177.584 -0.074 0.000 1.175 86 A CA 1.512 53.502 52.037 -0.078 0.000 0.628 86 A CB -0.503 18.463 19.000 -0.056 0.000 0.814 86 A HN 0.568 nan 8.150 nan 0.000 0.444 87 E N -0.076 120.092 120.200 -0.054 0.000 2.106 87 E HA -0.105 4.244 4.350 -0.001 0.000 0.192 87 E C 2.235 178.791 176.600 -0.072 0.000 0.984 87 E CA 1.231 57.603 56.400 -0.046 0.000 0.806 87 E CB -0.159 29.532 29.700 -0.016 0.000 0.750 87 E HN 0.580 nan 8.360 nan 0.000 0.458 88 S N 1.109 116.754 115.700 -0.092 0.000 2.383 88 S HA -0.177 4.293 4.470 -0.001 0.000 0.227 88 S C 1.924 176.423 174.600 -0.169 0.000 1.026 88 S CA 0.955 59.071 58.200 -0.141 0.000 0.981 88 S CB -0.119 62.956 63.200 -0.210 0.000 0.818 88 S HN 0.268 nan 8.310 nan 0.000 0.472 89 Q N 0.820 120.522 119.800 -0.163 0.000 2.079 89 Q HA -0.157 4.182 4.340 -0.001 0.000 0.200 89 Q C 2.413 178.337 176.000 -0.126 0.000 0.974 89 Q CA 1.184 56.898 55.803 -0.148 0.000 0.840 89 Q CB -0.193 28.466 28.738 -0.132 0.000 0.898 89 Q HN 0.597 nan 8.270 nan 0.000 0.430 90 Q N 0.768 120.503 119.800 -0.108 0.000 2.061 90 Q HA -0.195 4.145 4.340 -0.001 0.000 0.204 90 Q C 2.027 177.952 176.000 -0.125 0.000 0.984 90 Q CA 1.185 56.928 55.803 -0.100 0.000 0.846 90 Q CB -0.054 28.639 28.738 -0.075 0.000 0.902 90 Q HN 0.397 nan 8.270 nan 0.000 0.421 91 L N 0.077 121.220 121.223 -0.133 0.000 2.093 91 L HA -0.138 4.202 4.340 -0.001 0.000 0.208 91 L C 2.603 179.349 176.870 -0.207 0.000 1.085 91 L CA 0.842 55.584 54.840 -0.164 0.000 0.755 91 L CB -0.635 41.325 42.059 -0.166 0.000 0.904 91 L HN 0.304 nan 8.230 nan 0.000 0.435 92 A N 0.266 122.973 122.820 -0.187 0.000 1.877 92 A HA -0.177 4.143 4.320 -0.001 0.000 0.216 92 A C 2.564 180.045 177.584 -0.171 0.000 1.186 92 A CA 1.748 53.679 52.037 -0.177 0.000 0.620 92 A CB -0.691 18.221 19.000 -0.146 0.000 0.822 92 A HN 0.389 nan 8.150 nan 0.000 0.443 93 A N -0.418 122.306 122.820 -0.160 0.000 1.908 93 A HA -0.096 4.224 4.320 -0.001 0.000 0.218 93 A C 2.437 179.878 177.584 -0.238 0.000 1.181 93 A CA 2.166 54.108 52.037 -0.159 0.000 0.627 93 A CB -0.909 18.013 19.000 -0.131 0.000 0.818 93 A HN 0.474 nan 8.150 nan 0.000 0.445 94 S N -0.001 115.517 115.700 -0.304 0.000 2.382 94 S HA -0.044 4.426 4.470 -0.001 0.000 0.228 94 S C 2.276 176.460 174.600 -0.693 0.000 1.027 94 S CA 1.145 59.002 58.200 -0.571 0.000 0.991 94 S CB -0.487 62.444 63.200 -0.449 0.000 0.823 94 S HN 0.814 nan 8.310 nan 0.000 0.469 95 A N 1.781 124.373 122.820 -0.381 0.000 1.933 95 A HA -0.159 4.161 4.320 -0.001 0.000 0.218 95 A C 2.019 179.589 177.584 -0.023 0.000 1.175 95 A CA 2.047 53.933 52.037 -0.252 0.000 0.628 95 A CB -0.506 18.281 19.000 -0.355 0.000 0.814 95 A HN 0.403 nan 8.150 nan 0.000 0.444 96 K N 0.181 120.522 120.400 -0.098 0.000 2.025 96 K HA -0.105 4.215 4.320 -0.001 0.000 0.207 96 K C 2.192 178.770 176.600 -0.037 0.000 1.049 96 K CA 1.736 58.004 56.287 -0.032 0.000 0.933 96 K CB -0.377 32.087 32.500 -0.060 0.000 0.714 96 K HN 0.391 nan 8.250 nan 0.000 0.438 97 R N -0.860 119.546 120.500 -0.157 0.000 2.105 97 R HA -0.164 4.175 4.340 -0.001 0.000 0.239 97 R C 1.349 177.666 176.300 0.028 0.000 1.135 97 R CA 1.689 57.709 56.100 -0.134 0.000 0.967 97 R CB -0.279 29.850 30.300 -0.285 0.000 0.861 97 R HN 0.299 nan 8.270 nan 0.000 0.442 98 Y N -0.751 119.616 120.300 0.113 0.000 2.546 98 Y HA 0.266 4.816 4.550 -0.001 0.000 0.287 98 Y C 1.484 177.454 175.900 0.116 0.000 1.158 98 Y CA 0.357 58.544 58.100 0.145 0.000 1.307 98 Y CB -0.014 38.601 38.460 0.259 0.000 1.036 98 Y HN 0.380 nan 8.280 nan 0.000 0.532 99 G N -0.737 108.208 108.800 0.241 0.000 2.142 99 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.225 99 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.225 99 G C -0.084 174.848 174.900 0.054 0.000 1.015 99 G CA -0.546 44.622 45.100 0.113 0.000 0.716 99 G HN 0.146 nan 8.290 nan 0.000 0.508 100 F N 0.683 120.659 119.950 0.043 0.000 2.440 100 F HA 0.326 4.852 4.527 -0.001 0.000 0.323 100 F C 1.666 177.477 175.800 0.019 0.000 1.192 100 F CA 0.314 58.330 58.000 0.027 0.000 1.252 100 F CB 0.581 39.589 39.000 0.014 0.000 1.214 100 F HN 0.045 nan 8.300 nan 0.000 0.578 101 D N 0.709 121.197 120.400 0.147 0.000 2.305 101 D HA 0.236 4.875 4.640 -0.001 0.000 0.206 101 D C 0.237 176.615 176.300 0.130 0.000 0.974 101 D CA 0.753 54.817 54.000 0.106 0.000 0.871 101 D CB 0.399 41.242 40.800 0.073 0.000 0.947 101 D HN 0.398 nan 8.370 nan 0.000 0.516 102 A N 0.121 123.044 122.820 0.172 0.000 2.586 102 A HA 0.531 4.851 4.320 -0.001 0.000 0.290 102 A C -1.022 176.623 177.584 0.102 0.000 1.086 102 A CA -0.679 51.436 52.037 0.130 0.000 0.665 102 A CB 1.210 20.297 19.000 0.145 0.000 1.279 102 A HN -0.039 nan 8.150 nan 0.000 0.423 103 V N -1.899 118.050 119.914 0.058 0.000 3.113 103 V HA 1.011 5.131 4.120 -0.001 0.000 0.316 103 V C -0.119 176.009 176.094 0.055 0.000 1.125 103 V CA -0.155 62.137 62.300 -0.013 0.000 1.026 103 V CB 1.496 33.287 31.823 -0.052 0.000 1.080 103 V HN 1.886 nan 8.190 nan 0.000 0.444 104 S N 0.409 116.125 115.700 0.028 0.000 2.570 104 S HA 0.902 5.372 4.470 -0.001 0.000 0.270 104 S C -1.006 173.721 174.600 0.211 0.000 1.149 104 S CA 0.064 58.393 58.200 0.216 0.000 0.837 104 S CB 1.716 65.117 63.200 0.335 0.000 1.124 104 S HN 2.417 nan 8.310 nan 0.000 0.465 105 A N 2.252 125.355 122.820 0.472 0.000 2.456 105 A HA 0.650 4.970 4.320 -0.001 0.000 0.288 105 A C -0.538 177.493 177.584 0.746 0.000 1.042 105 A CA -0.479 51.821 52.037 0.439 0.000 0.738 105 A CB 1.179 20.271 19.000 0.154 0.000 1.266 105 A HN 1.255 nan 8.150 nan 0.000 0.407 106 V N 3.002 123.486 119.914 0.950 0.000 2.872 106 V HA 0.394 4.513 4.120 -0.001 0.000 0.307 106 V C 1.088 177.435 176.094 0.420 0.000 1.072 106 V CA 0.871 63.517 62.300 0.576 0.000 1.148 106 V CB 1.096 33.178 31.823 0.432 0.000 0.954 106 V HN 1.367 nan 8.190 nan 0.000 0.490 107 T N 6.690 121.440 114.554 0.327 0.000 2.908 107 T HA 0.182 4.531 4.350 -0.001 0.000 0.301 107 T C -2.421 172.447 174.700 0.280 0.000 1.019 107 T CA -0.960 61.305 62.100 0.274 0.000 1.152 107 T CB 0.465 69.411 68.868 0.129 0.000 0.966 107 T HN 0.706 nan 8.240 nan 0.000 0.540 108 P HA 0.176 nan 4.420 nan 0.000 0.265 108 P C -0.397 177.101 177.300 0.331 0.000 1.193 108 P CA -0.216 62.875 63.100 -0.014 0.000 0.765 108 P CB 0.117 31.488 31.700 -0.549 0.000 0.823 109 F N 1.314 121.388 119.950 0.206 0.000 2.697 109 F HA 0.559 5.085 4.527 -0.001 0.000 0.386 109 F C 1.545 177.451 175.800 0.177 0.000 1.154 109 F CA -1.279 56.811 58.000 0.150 0.000 1.108 109 F CB -0.172 38.827 39.000 -0.001 0.000 1.429 109 F HN 0.430 nan 8.300 nan 0.000 0.509 110 Y N -1.159 119.251 120.300 0.183 0.000 2.750 110 Y HA -0.386 4.164 4.550 -0.000 0.000 0.477 110 Y C -0.479 175.281 175.900 -0.234 0.000 1.138 110 Y CA 1.541 59.581 58.100 -0.099 0.000 2.829 110 Y CB -1.651 36.636 38.460 -0.287 0.000 1.073 110 Y HN 0.541 nan 8.280 nan 0.000 0.590 111 Y N 3.838 124.110 120.300 -0.048 0.000 2.309 111 Y HA 0.411 4.961 4.550 -0.001 0.000 0.327 111 Y C -1.971 173.511 175.900 -0.698 0.000 1.172 111 Y CA -2.276 55.567 58.100 -0.428 0.000 1.280 111 Y CB -0.034 38.038 38.460 -0.647 0.000 1.234 111 Y HN -0.027 nan 8.280 nan 0.000 0.512 112 P HA 0.192 nan 4.420 nan 0.000 0.280 112 P C -1.205 175.784 177.300 -0.518 0.000 1.244 112 P CA -0.010 62.924 63.100 -0.275 0.000 0.784 112 P CB 0.449 32.067 31.700 -0.136 0.000 0.913 113 F N 0.083 120.054 119.950 0.036 0.000 2.546 113 F HA 0.404 4.931 4.527 -0.001 0.000 0.320 113 F C 1.006 176.804 175.800 -0.002 0.000 1.076 113 F CA -0.648 57.285 58.000 -0.113 0.000 0.928 113 F CB 1.311 40.032 39.000 -0.464 0.000 1.189 113 F HN 0.191 nan 8.300 nan 0.000 0.465 114 S N 1.436 117.252 115.700 0.192 0.000 2.600 114 S HA 0.111 4.580 4.470 -0.001 0.000 0.265 114 S C 0.857 175.646 174.600 0.315 0.000 1.325 114 S CA -0.384 57.946 58.200 0.217 0.000 1.002 114 S CB 0.337 63.625 63.200 0.147 0.000 0.921 114 S HN 0.605 nan 8.310 nan 0.000 0.554 115 F N 1.118 121.201 119.950 0.221 0.000 2.171 115 F HA -0.029 4.498 4.527 -0.000 0.000 0.300 115 F C 2.421 178.342 175.800 0.202 0.000 1.090 115 F CA 1.973 60.129 58.000 0.260 0.000 1.293 115 F CB -0.532 38.566 39.000 0.164 0.000 1.013 115 F HN 0.948 nan 8.300 nan 0.000 0.486 116 E N 0.129 120.357 120.200 0.047 0.000 2.118 116 E HA -0.259 4.091 4.350 -0.001 0.000 0.195 116 E C 2.017 178.560 176.600 -0.095 0.000 0.992 116 E CA 1.709 58.070 56.400 -0.065 0.000 0.804 116 E CB -0.203 29.515 29.700 0.030 0.000 0.741 116 E HN 0.608 nan 8.360 nan 0.000 0.458 117 E N -0.821 119.345 120.200 -0.057 0.000 2.110 117 E HA -0.193 4.157 4.350 -0.001 0.000 0.193 117 E C 1.982 178.447 176.600 -0.225 0.000 0.988 117 E CA 1.274 57.591 56.400 -0.137 0.000 0.804 117 E CB -0.128 29.506 29.700 -0.111 0.000 0.745 117 E HN 0.471 nan 8.360 nan 0.000 0.458 118 H N -0.648 118.365 119.070 -0.095 0.000 2.353 118 H HA -0.113 4.443 4.556 -0.001 0.000 0.300 118 H C 2.236 177.562 175.328 -0.003 0.000 1.090 118 H CA 1.453 57.459 56.048 -0.069 0.000 1.327 118 H CB -0.080 29.709 29.762 0.044 0.000 1.383 118 H HN 0.191 nan 8.280 nan 0.000 0.508 119 C N 0.494 119.733 119.300 -0.102 0.000 2.429 119 C HA -0.132 4.327 4.460 -0.001 0.000 0.277 119 C C 2.252 177.260 174.990 0.030 0.000 1.262 119 C CA 0.968 59.942 59.018 -0.074 0.000 1.733 119 C CB -0.410 27.164 27.740 -0.277 0.000 2.010 119 C HN 0.633 nan 8.230 nan 0.000 0.483 120 D N -0.884 119.501 120.400 -0.026 0.000 2.178 120 D HA -0.121 4.518 4.640 -0.001 0.000 0.202 120 D C 1.953 178.242 176.300 -0.017 0.000 0.974 120 D CA 0.985 54.970 54.000 -0.025 0.000 0.841 120 D CB -0.666 40.104 40.800 -0.050 0.000 0.953 120 D HN 0.647 nan 8.370 nan 0.000 0.478 121 H N -0.426 118.549 119.070 -0.158 0.000 2.321 121 H HA -0.170 4.386 4.556 -0.001 0.000 0.300 121 H C 1.774 176.981 175.328 -0.201 0.000 1.087 121 H CA 1.389 57.294 56.048 -0.239 0.000 1.319 121 H CB -0.085 29.453 29.762 -0.374 0.000 1.379 121 H HN 0.183 nan 8.280 nan 0.000 0.501 122 Y N 1.005 121.322 120.300 0.029 0.000 2.181 122 Y HA -0.138 4.412 4.550 -0.001 0.000 0.288 122 Y C 3.037 178.898 175.900 -0.064 0.000 1.146 122 Y CA 1.346 59.435 58.100 -0.017 0.000 1.164 122 Y CB -0.213 38.274 38.460 0.046 0.000 0.982 122 Y HN 0.139 nan 8.280 nan 0.000 0.515 123 R N -0.466 120.090 120.500 0.092 0.000 2.096 123 R HA -0.142 4.197 4.340 -0.001 0.000 0.235 123 R C 2.484 178.767 176.300 -0.029 0.000 1.127 123 R CA 1.133 57.249 56.100 0.028 0.000 0.968 123 R CB -0.566 29.741 30.300 0.011 0.000 0.861 123 R HN 0.318 nan 8.270 nan 0.000 0.440 124 A N 1.099 123.871 122.820 -0.080 0.000 1.930 124 A HA -0.101 4.218 4.320 -0.001 0.000 0.217 124 A C 2.123 179.624 177.584 -0.139 0.000 1.175 124 A CA 1.073 53.042 52.037 -0.114 0.000 0.627 124 A CB -0.384 18.529 19.000 -0.145 0.000 0.815 124 A HN 0.168 nan 8.150 nan 0.000 0.443 125 I N -0.478 119.975 120.570 -0.196 0.000 2.252 125 I HA -0.236 3.934 4.170 -0.001 0.000 0.245 125 I C 2.242 178.306 176.117 -0.088 0.000 1.102 125 I CA 1.177 62.367 61.300 -0.182 0.000 1.385 125 I CB -0.295 37.551 38.000 -0.256 0.000 1.064 125 I HN 0.280 nan 8.210 nan 0.000 0.414 126 I N 0.720 121.269 120.570 -0.035 0.000 2.286 126 I HA -0.310 3.859 4.170 -0.001 0.000 0.248 126 I C 2.316 178.419 176.117 -0.024 0.000 1.115 126 I CA 1.434 62.731 61.300 -0.005 0.000 1.392 126 I CB -0.375 37.641 38.000 0.026 0.000 1.065 126 I HN 0.291 nan 8.210 nan 0.000 0.418 127 D N 0.648 121.026 120.400 -0.036 0.000 2.104 127 D HA -0.179 4.461 4.640 -0.001 0.000 0.194 127 D C 2.172 178.443 176.300 -0.048 0.000 0.994 127 D CA 1.741 55.719 54.000 -0.038 0.000 0.830 127 D CB 0.013 40.787 40.800 -0.043 0.000 0.959 127 D HN 0.130 nan 8.370 nan 0.000 0.452 128 S N -0.487 115.172 115.700 -0.067 0.000 2.453 128 S HA 0.042 4.512 4.470 -0.001 0.000 0.231 128 S C 1.918 176.473 174.600 -0.074 0.000 1.005 128 S CA 0.723 58.878 58.200 -0.076 0.000 0.949 128 S CB -0.128 63.013 63.200 -0.098 0.000 0.774 128 S HN 0.470 nan 8.310 nan 0.000 0.510 129 A N 1.139 123.921 122.820 -0.064 0.000 2.168 129 A HA 0.068 4.388 4.320 -0.001 0.000 0.215 129 A C 0.867 178.431 177.584 -0.034 0.000 1.152 129 A CA 0.752 52.757 52.037 -0.053 0.000 0.716 129 A CB -0.428 18.550 19.000 -0.036 0.000 0.794 129 A HN 0.382 nan 8.150 nan 0.000 0.465 130 D N -2.777 117.604 120.400 -0.031 0.000 2.697 130 D HA -0.119 4.521 4.640 -0.001 0.000 0.235 130 D C 0.969 177.264 176.300 -0.009 0.000 1.167 130 D CA 1.903 55.890 54.000 -0.022 0.000 0.656 130 D CB -1.425 39.356 40.800 -0.030 0.000 1.025 130 D HN 1.283 nan 8.370 nan 0.000 0.419 131 G N -1.330 107.469 108.800 -0.002 0.000 2.259 131 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.217 131 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.217 131 G C 0.462 175.373 174.900 0.018 0.000 1.001 131 G CA -0.021 45.083 45.100 0.007 0.000 0.627 131 G HN 0.524 nan 8.290 nan 0.000 0.501 132 L N 3.407 124.641 121.223 0.019 0.000 2.416 132 L HA 0.322 4.661 4.340 -0.001 0.000 0.272 132 L C -1.291 175.604 176.870 0.040 0.000 1.161 132 L CA -1.499 53.363 54.840 0.037 0.000 0.845 132 L CB 0.434 42.518 42.059 0.041 0.000 1.119 132 L HN 0.102 nan 8.230 nan 0.000 0.464 133 P HA 0.079 nan 4.420 nan 0.000 0.271 133 P C -0.693 176.651 177.300 0.074 0.000 1.218 133 P CA -0.576 62.558 63.100 0.057 0.000 0.780 133 P CB 1.028 32.765 31.700 0.061 0.000 0.901 134 M N 3.368 123.012 119.600 0.074 0.000 2.264 134 M HA 0.271 4.751 4.480 -0.001 0.000 0.352 134 M C -1.339 175.033 176.300 0.120 0.000 1.173 134 M CA -0.487 54.877 55.300 0.106 0.000 1.075 134 M CB 0.769 33.438 32.600 0.114 0.000 1.621 134 M HN 0.009 nan 8.290 nan 0.000 0.457 135 V N 6.537 126.557 119.914 0.177 0.000 2.294 135 V HA 0.335 4.455 4.120 -0.001 0.000 0.272 135 V C -0.287 175.948 176.094 0.235 0.000 1.027 135 V CA -0.865 61.561 62.300 0.210 0.000 0.823 135 V CB 0.834 32.830 31.823 0.289 0.000 1.030 135 V HN 0.745 nan 8.190 nan 0.000 0.457 136 V N 5.294 125.281 119.914 0.123 0.000 2.740 136 V HA 0.084 4.204 4.120 -0.001 0.000 0.303 136 V C -0.305 175.962 176.094 0.288 0.000 1.054 136 V CA 0.022 62.379 62.300 0.095 0.000 1.106 136 V CB 0.704 32.412 31.823 -0.191 0.000 0.957 136 V HN 0.726 nan 8.190 nan 0.000 0.486 137 Y N 5.511 125.964 120.300 0.257 0.000 2.376 137 Y HA 0.358 4.908 4.550 -0.001 0.000 0.326 137 Y C -0.056 175.952 175.900 0.179 0.000 0.970 137 Y CA -1.805 56.427 58.100 0.221 0.000 1.248 137 Y CB 1.095 39.751 38.460 0.327 0.000 1.117 137 Y HN 0.750 nan 8.280 nan 0.000 0.476 138 N N 7.304 126.199 118.700 0.326 0.000 2.457 138 N HA 0.349 5.088 4.740 -0.001 0.000 0.250 138 N C -1.279 174.233 175.510 0.003 0.000 0.982 138 N CA -0.143 52.971 53.050 0.107 0.000 0.941 138 N CB 0.600 39.146 38.487 0.098 0.000 1.120 138 N HN 0.805 nan 8.380 nan 0.000 0.505 139 I N 6.629 127.103 120.570 -0.160 0.000 2.867 139 I HA 0.334 4.503 4.170 -0.001 0.000 0.282 139 I C -1.903 174.141 176.117 -0.121 0.000 1.437 139 I CA -2.123 59.056 61.300 -0.202 0.000 0.918 139 I CB 1.368 39.084 38.000 -0.472 0.000 1.612 139 I HN 0.439 nan 8.210 nan 0.000 0.592 140 P HA -0.193 nan 4.420 nan 0.000 0.218 140 P C 1.384 178.678 177.300 -0.010 0.000 1.148 140 P CA 1.634 64.726 63.100 -0.013 0.000 0.822 140 P CB 0.213 31.924 31.700 0.017 0.000 0.784 141 A N -0.308 122.527 122.820 0.026 0.000 1.972 141 A HA -0.102 4.218 4.320 -0.001 0.000 0.219 141 A C 2.364 179.934 177.584 -0.023 0.000 1.169 141 A CA 1.321 53.378 52.037 0.033 0.000 0.635 141 A CB -1.256 17.815 19.000 0.118 0.000 0.810 141 A HN 0.176 nan 8.150 nan 0.000 0.446 142 L N -0.726 120.452 121.223 -0.075 0.000 2.316 142 L HA -0.013 4.327 4.340 -0.001 0.000 0.207 142 L C 2.773 179.501 176.870 -0.237 0.000 1.070 142 L CA 1.146 55.895 54.840 -0.152 0.000 0.820 142 L CB -0.297 41.657 42.059 -0.175 0.000 0.992 142 L HN 0.532 nan 8.230 nan 0.000 0.466 143 S N -0.422 115.154 115.700 -0.207 0.000 2.446 143 S HA 0.041 4.510 4.470 -0.001 0.000 0.225 143 S C 1.702 176.288 174.600 -0.023 0.000 1.016 143 S CA 0.699 58.807 58.200 -0.154 0.000 0.943 143 S CB 0.207 63.370 63.200 -0.063 0.000 0.786 143 S HN 0.510 nan 8.310 nan 0.000 0.508 144 G N 0.351 109.132 108.800 -0.031 0.000 2.184 144 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.264 144 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.264 144 G C 0.056 174.971 174.900 0.024 0.000 0.975 144 G CA 0.202 45.299 45.100 -0.005 0.000 0.642 144 G HN 0.792 nan 8.290 nan 0.000 0.536 145 V N 1.233 121.169 119.914 0.037 0.000 2.385 145 V HA 0.421 4.541 4.120 -0.001 0.000 0.269 145 V C 0.421 176.523 176.094 0.014 0.000 1.043 145 V CA -0.200 62.126 62.300 0.044 0.000 0.906 145 V CB 1.373 33.217 31.823 0.034 0.000 0.995 145 V HN 0.299 nan 8.190 nan 0.000 0.467 146 K N 6.368 126.779 120.400 0.018 0.000 2.334 146 K HA 0.583 4.903 4.320 -0.001 0.000 0.265 146 K C -0.935 175.663 176.600 -0.003 0.000 1.039 146 K CA -0.366 55.926 56.287 0.007 0.000 0.920 146 K CB 1.383 33.888 32.500 0.007 0.000 1.160 146 K HN 0.523 nan 8.250 nan 0.000 0.451 147 L N 2.113 123.329 121.223 -0.013 0.000 2.357 147 L HA 0.338 4.678 4.340 -0.001 0.000 0.273 147 L C 1.014 177.844 176.870 -0.066 0.000 1.080 147 L CA -0.727 54.087 54.840 -0.043 0.000 0.803 147 L CB 1.278 43.326 42.059 -0.019 0.000 1.174 147 L HN 0.646 nan 8.230 nan 0.000 0.443 148 T N -1.298 113.183 114.554 -0.121 0.000 2.874 148 T HA 0.186 4.536 4.350 -0.001 0.000 0.281 148 T C 0.889 175.524 174.700 -0.109 0.000 0.994 148 T CA -0.729 61.305 62.100 -0.110 0.000 1.015 148 T CB 1.192 69.980 68.868 -0.134 0.000 1.028 148 T HN 0.482 nan 8.240 nan 0.000 0.523 149 L N 0.576 121.744 121.223 -0.092 0.000 2.042 149 L HA -0.049 4.291 4.340 -0.001 0.000 0.210 149 L C 1.982 178.811 176.870 -0.069 0.000 1.076 149 L CA 1.971 56.764 54.840 -0.078 0.000 0.749 149 L CB -1.053 40.947 42.059 -0.099 0.000 0.893 149 L HN 0.714 nan 8.230 nan 0.000 0.432 150 D N -0.871 119.472 120.400 -0.095 0.000 2.144 150 D HA -0.193 4.447 4.640 -0.001 0.000 0.199 150 D C 2.163 178.383 176.300 -0.134 0.000 0.984 150 D CA 1.212 55.159 54.000 -0.087 0.000 0.834 150 D CB 0.006 40.751 40.800 -0.092 0.000 0.955 150 D HN 0.573 nan 8.370 nan 0.000 0.465 151 Q N 0.043 119.670 119.800 -0.289 0.000 2.079 151 Q HA -0.042 4.298 4.340 -0.001 0.000 0.200 151 Q C 2.484 178.448 176.000 -0.060 0.000 0.974 151 Q CA 0.645 56.124 55.803 -0.540 0.000 0.840 151 Q CB 0.082 28.273 28.738 -0.912 0.000 0.898 151 Q HN 0.324 nan 8.270 nan 0.000 0.430 152 I N 1.249 121.799 120.570 -0.033 0.000 2.226 152 I HA -0.293 3.877 4.170 -0.001 0.000 0.245 152 I C 1.749 177.890 176.117 0.040 0.000 1.100 152 I CA 0.774 62.089 61.300 0.026 0.000 1.374 152 I CB -0.322 37.681 38.000 0.005 0.000 1.057 152 I HN 0.232 nan 8.210 nan 0.000 0.413 153 N N 0.331 119.076 118.700 0.074 0.000 2.166 153 N HA -0.139 4.601 4.740 -0.001 0.000 0.186 153 N C 1.852 177.435 175.510 0.122 0.000 1.019 153 N CA 1.702 54.849 53.050 0.162 0.000 0.856 153 N CB -0.586 38.017 38.487 0.194 0.000 0.993 153 N HN 0.312 nan 8.380 nan 0.000 0.426 154 T N 1.822 116.462 114.554 0.143 0.000 2.777 154 T HA 0.047 4.396 4.350 -0.001 0.000 0.266 154 T C 2.137 176.928 174.700 0.151 0.000 1.040 154 T CA 0.529 62.746 62.100 0.194 0.000 1.141 154 T CB -0.155 68.926 68.868 0.355 0.000 0.868 154 T HN 0.126 nan 8.240 nan 0.000 0.444 155 L N 1.443 122.767 121.223 0.168 0.000 2.046 155 L HA -0.072 4.268 4.340 -0.001 0.000 0.208 155 L C 2.708 179.516 176.870 -0.103 0.000 1.077 155 L CA 1.113 55.950 54.840 -0.005 0.000 0.747 155 L CB -0.790 41.234 42.059 -0.059 0.000 0.896 155 L HN 0.257 nan 8.230 nan 0.000 0.432 156 V N -3.667 116.177 119.914 -0.118 0.000 3.305 156 V HA -0.079 4.041 4.120 -0.001 0.000 0.269 156 V C 1.869 177.871 176.094 -0.152 0.000 1.157 156 V CA 1.554 63.740 62.300 -0.191 0.000 1.157 156 V CB -1.110 30.511 31.823 -0.337 0.000 0.772 156 V HN 0.585 nan 8.190 nan 0.000 0.498 157 T N -2.215 112.298 114.554 -0.069 0.000 3.092 157 T HA 0.420 4.770 4.350 -0.001 0.000 0.258 157 T C 0.436 175.139 174.700 0.004 0.000 1.031 157 T CA -0.316 61.778 62.100 -0.009 0.000 0.925 157 T CB -0.416 68.487 68.868 0.059 0.000 1.036 157 T HN 0.397 nan 8.240 nan 0.000 0.544 158 L N 1.953 123.169 121.223 -0.011 0.000 2.461 158 L HA 0.299 4.639 4.340 -0.001 0.000 0.272 158 L C -2.131 174.741 176.870 0.003 0.000 1.197 158 L CA -2.142 52.699 54.840 0.001 0.000 0.836 158 L CB 0.093 42.147 42.059 -0.008 0.000 1.105 158 L HN -0.036 nan 8.230 nan 0.000 0.477 159 P HA 0.025 nan 4.420 nan 0.000 0.263 159 P C 0.607 177.915 177.300 0.013 0.000 1.195 159 P CA 0.899 64.006 63.100 0.012 0.000 0.762 159 P CB 0.659 32.367 31.700 0.013 0.000 0.799 160 G N 1.529 110.337 108.800 0.013 0.000 2.194 160 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.236 160 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.236 160 G C 0.080 174.993 174.900 0.021 0.000 0.987 160 G CA -0.294 44.817 45.100 0.018 0.000 0.635 160 G HN 0.518 nan 8.290 nan 0.000 0.520 161 V N 1.168 121.086 119.914 0.007 0.000 2.461 161 V HA 0.602 4.722 4.120 -0.001 0.000 0.275 161 V C 1.424 177.516 176.094 -0.004 0.000 1.047 161 V CA 0.987 63.285 62.300 -0.004 0.000 0.955 161 V CB 1.439 33.233 31.823 -0.049 0.000 0.988 161 V HN 0.671 nan 8.190 nan 0.000 0.471 162 G N 2.911 111.720 108.800 0.015 0.000 3.228 162 G HA2 0.653 4.613 3.960 -0.001 0.000 0.245 162 G HA3 0.653 4.613 3.960 -0.001 0.000 0.245 162 G C 0.136 175.037 174.900 0.002 0.000 1.051 162 G CA 0.710 45.817 45.100 0.013 0.000 0.809 162 G HN 1.064 nan 8.290 nan 0.000 0.531 163 A N -0.659 122.167 122.820 0.009 0.000 2.566 163 A HA 0.693 5.012 4.320 -0.001 0.000 0.290 163 A C -2.425 175.170 177.584 0.018 0.000 1.071 163 A CA -0.591 51.441 52.037 -0.009 0.000 0.658 163 A CB 1.219 20.268 19.000 0.082 0.000 1.285 163 A HN 0.765 nan 8.150 nan 0.000 0.427 164 L N 0.354 121.577 121.223 -0.000 0.000 2.409 164 L HA 0.662 5.002 4.340 -0.001 0.000 0.272 164 L C -0.401 176.556 176.870 0.145 0.000 0.980 164 L CA -0.247 54.624 54.840 0.052 0.000 0.826 164 L CB 1.705 43.754 42.059 -0.017 0.000 1.268 164 L HN 0.704 nan 8.230 nan 0.000 0.407 165 K N 3.619 124.129 120.400 0.183 0.000 2.267 165 K HA 0.327 4.647 4.320 -0.001 0.000 0.282 165 K C -0.685 176.000 176.600 0.141 0.000 1.078 165 K CA -0.425 55.931 56.287 0.115 0.000 0.903 165 K CB 0.833 33.161 32.500 -0.286 0.000 1.111 165 K HN 0.679 nan 8.250 nan 0.000 0.475 166 Q N 3.279 123.139 119.800 0.099 0.000 2.569 166 Q HA 0.150 4.490 4.340 -0.001 0.000 0.226 166 Q C -1.226 174.791 176.000 0.027 0.000 1.136 166 Q CA -0.128 55.722 55.803 0.079 0.000 0.947 166 Q CB 0.943 29.718 28.738 0.062 0.000 1.218 166 Q HN 0.473 nan 8.270 nan 0.000 0.547 167 T N 2.347 116.901 114.554 -0.001 0.000 3.579 167 T HA 0.394 4.744 4.350 -0.001 0.000 0.328 167 T C -0.846 173.760 174.700 -0.157 0.000 1.481 167 T CA -0.145 61.798 62.100 -0.262 0.000 1.144 167 T CB -0.144 68.542 68.868 -0.303 0.000 1.205 167 T HN 0.411 nan 8.240 nan 0.000 0.812 168 S N 0.805 116.547 115.700 0.071 0.000 2.536 168 S HA 0.593 5.063 4.470 -0.001 0.000 0.271 168 S C 0.958 175.780 174.600 0.370 0.000 1.134 168 S CA -0.587 57.779 58.200 0.277 0.000 0.897 168 S CB 1.461 64.745 63.200 0.140 0.000 1.094 168 S HN 0.494 nan 8.310 nan 0.000 0.473 169 G N 1.642 110.642 108.800 0.333 0.000 3.233 169 G HA2 0.131 4.091 3.960 -0.001 0.000 0.227 169 G HA3 0.131 4.091 3.960 -0.001 0.000 0.227 169 G C 0.016 174.988 174.900 0.120 0.000 1.175 169 G CA -0.147 45.065 45.100 0.186 0.000 0.781 169 G HN 0.677 nan 8.290 nan 0.000 0.542 170 D N 0.986 121.460 120.400 0.123 0.000 2.422 170 D HA 0.155 4.794 4.640 -0.001 0.000 0.227 170 D C 1.412 177.777 176.300 0.109 0.000 1.190 170 D CA -0.396 53.667 54.000 0.104 0.000 0.905 170 D CB 0.535 41.388 40.800 0.089 0.000 1.034 170 D HN 0.057 nan 8.370 nan 0.000 0.507 171 L N 3.560 124.852 121.223 0.115 0.000 2.554 171 L HA -0.079 4.261 4.340 -0.001 0.000 0.226 171 L C 1.560 178.526 176.870 0.161 0.000 1.137 171 L CA 0.141 55.047 54.840 0.110 0.000 0.863 171 L CB -0.308 41.801 42.059 0.084 0.000 0.985 171 L HN 0.457 nan 8.230 nan 0.000 0.451 172 Y N 1.283 121.595 120.300 0.020 0.000 2.184 172 Y HA -0.244 4.306 4.550 -0.000 0.000 0.290 172 Y C 2.600 178.510 175.900 0.017 0.000 1.129 172 Y CA 1.563 59.672 58.100 0.014 0.000 1.144 172 Y CB -0.425 38.041 38.460 0.011 0.000 0.995 172 Y HN 0.176 nan 8.280 nan 0.000 0.513 173 Q N -0.562 119.217 119.800 -0.034 0.000 2.124 173 Q HA -0.252 4.087 4.340 -0.001 0.000 0.202 173 Q C 2.304 178.280 176.000 -0.041 0.000 0.977 173 Q CA 2.013 57.736 55.803 -0.133 0.000 0.850 173 Q CB -0.208 28.489 28.738 -0.069 0.000 0.901 173 Q HN 0.520 nan 8.270 nan 0.000 0.429 174 M N 0.770 120.384 119.600 0.023 0.000 2.080 174 M HA -0.208 4.272 4.480 -0.001 0.000 0.260 174 M C 1.892 178.207 176.300 0.025 0.000 1.068 174 M CA 1.763 57.081 55.300 0.030 0.000 1.109 174 M CB -0.267 32.360 32.600 0.046 0.000 1.342 174 M HN 0.183 nan 8.290 nan 0.000 0.405 175 E N -0.220 120.007 120.200 0.045 0.000 2.106 175 E HA -0.225 4.125 4.350 -0.001 0.000 0.192 175 E C 1.906 178.518 176.600 0.019 0.000 0.984 175 E CA 1.577 58.007 56.400 0.049 0.000 0.806 175 E CB -0.228 29.535 29.700 0.105 0.000 0.750 175 E HN 0.735 nan 8.360 nan 0.000 0.458 176 Q N -0.031 119.750 119.800 -0.032 0.000 2.124 176 Q HA -0.089 4.251 4.340 -0.001 0.000 0.202 176 Q C 2.428 178.403 176.000 -0.042 0.000 0.977 176 Q CA 1.350 57.103 55.803 -0.082 0.000 0.850 176 Q CB -0.031 28.571 28.738 -0.227 0.000 0.901 176 Q HN 0.348 nan 8.270 nan 0.000 0.429 177 I N 0.214 120.784 120.570 -0.000 0.000 2.252 177 I HA -0.242 3.927 4.170 -0.001 0.000 0.245 177 I C 2.488 178.671 176.117 0.110 0.000 1.102 177 I CA 0.805 62.164 61.300 0.099 0.000 1.385 177 I CB -0.096 37.952 38.000 0.081 0.000 1.064 177 I HN 0.083 nan 8.210 nan 0.000 0.414 178 R N 1.580 122.108 120.500 0.047 0.000 2.081 178 R HA -0.192 4.148 4.340 -0.001 0.000 0.235 178 R C 2.269 178.572 176.300 0.005 0.000 1.131 178 R CA 1.682 57.801 56.100 0.032 0.000 0.960 178 R CB -0.555 29.753 30.300 0.012 0.000 0.856 178 R HN 0.196 nan 8.270 nan 0.000 0.436 179 R N -0.143 120.347 120.500 -0.016 0.000 2.092 179 R HA -0.121 4.219 4.340 -0.001 0.000 0.231 179 R C 1.920 178.161 176.300 -0.099 0.000 1.119 179 R CA 1.834 57.910 56.100 -0.040 0.000 0.970 179 R CB -0.231 30.053 30.300 -0.027 0.000 0.864 179 R HN 0.305 nan 8.270 nan 0.000 0.440 180 E N -0.378 119.714 120.200 -0.180 0.000 2.158 180 E HA -0.100 4.250 4.350 -0.001 0.000 0.191 180 E C -0.318 175.926 176.600 -0.594 0.000 0.982 180 E CA 1.001 57.155 56.400 -0.410 0.000 0.823 180 E CB 0.327 29.696 29.700 -0.552 0.000 0.766 180 E HN 0.433 nan 8.360 nan 0.000 0.468 181 H N -0.603 118.455 119.070 -0.020 0.000 2.448 181 H HA 0.199 4.755 4.556 -0.001 0.000 0.237 181 H C -2.056 173.258 175.328 -0.023 0.000 1.391 181 H CA -1.859 54.177 56.048 -0.020 0.000 1.477 181 H CB 1.307 31.055 29.762 -0.023 0.000 1.520 181 H HN 0.127 nan 8.280 nan 0.000 0.502 182 P HA -0.125 nan 4.420 nan 0.000 0.218 182 P C 0.759 178.072 177.300 0.021 0.000 1.148 182 P CA 1.230 64.341 63.100 0.019 0.000 0.822 182 P CB 0.521 32.223 31.700 0.002 0.000 0.784 183 D N -1.424 118.995 120.400 0.032 0.000 2.363 183 D HA 0.081 4.721 4.640 -0.001 0.000 0.214 183 D C 0.648 176.949 176.300 0.001 0.000 1.093 183 D CA -0.251 53.756 54.000 0.013 0.000 0.837 183 D CB 0.054 40.862 40.800 0.014 0.000 0.948 183 D HN 0.137 nan 8.370 nan 0.000 0.507 184 L N 1.636 122.868 121.223 0.014 0.000 2.453 184 L HA 0.040 4.379 4.340 -0.001 0.000 0.272 184 L C -0.221 176.596 176.870 -0.089 0.000 1.182 184 L CA -0.057 54.762 54.840 -0.034 0.000 0.858 184 L CB 1.050 43.090 42.059 -0.031 0.000 1.120 184 L HN -0.289 nan 8.230 nan 0.000 0.474 185 V N 6.711 126.540 119.914 -0.141 0.000 2.455 185 V HA 0.188 4.307 4.120 -0.001 0.000 0.273 185 V C -0.092 175.781 176.094 -0.370 0.000 1.045 185 V CA -0.229 61.907 62.300 -0.274 0.000 0.976 185 V CB 0.859 32.513 31.823 -0.282 0.000 0.993 185 V HN 0.592 nan 8.190 nan 0.000 0.475 186 L N 7.804 128.797 121.223 -0.383 0.000 2.427 186 L HA 0.524 4.863 4.340 -0.001 0.000 0.264 186 L C -1.086 175.643 176.870 -0.235 0.000 0.989 186 L CA -0.273 54.417 54.840 -0.250 0.000 0.865 186 L CB 1.076 43.068 42.059 -0.111 0.000 1.209 186 L HN 0.507 nan 8.230 nan 0.000 0.430 187 Y N 2.799 123.093 120.300 -0.010 0.000 2.350 187 Y HA 0.336 4.886 4.550 -0.001 0.000 0.340 187 Y C 0.822 176.721 175.900 -0.001 0.000 1.006 187 Y CA -0.377 57.721 58.100 -0.004 0.000 1.166 187 Y CB 0.634 39.055 38.460 -0.064 0.000 1.168 187 Y HN 0.656 nan 8.280 nan 0.000 0.502 188 N N 1.500 120.314 118.700 0.191 0.000 2.468 188 N HA 0.131 4.870 4.740 -0.001 0.000 0.265 188 N C 0.997 176.592 175.510 0.142 0.000 1.199 188 N CA 0.579 53.724 53.050 0.159 0.000 0.928 188 N CB 0.765 39.356 38.487 0.175 0.000 1.059 188 N HN 0.897 nan 8.380 nan 0.000 0.467 189 G N 2.105 110.925 108.800 0.033 0.000 2.762 189 G HA2 -0.024 3.936 3.960 -0.001 0.000 0.209 189 G HA3 -0.024 3.936 3.960 -0.001 0.000 0.209 189 G C -0.461 174.346 174.900 -0.154 0.000 1.134 189 G CA 0.093 45.118 45.100 -0.126 0.000 0.781 189 G HN 0.531 nan 8.290 nan 0.000 0.528 190 Y N 2.207 122.567 120.300 0.099 0.000 2.454 190 Y HA 0.281 4.830 4.550 -0.000 0.000 0.345 190 Y C 0.725 176.716 175.900 0.151 0.000 0.970 190 Y CA -1.669 56.489 58.100 0.096 0.000 1.204 190 Y CB 1.325 39.838 38.460 0.089 0.000 1.122 190 Y HN 0.020 nan 8.280 nan 0.000 0.514 191 D N 0.880 121.447 120.400 0.279 0.000 2.182 191 D HA -0.216 4.423 4.640 -0.001 0.000 0.201 191 D C 1.701 178.231 176.300 0.384 0.000 0.986 191 D CA 1.442 55.617 54.000 0.291 0.000 0.847 191 D CB 0.044 40.952 40.800 0.180 0.000 0.942 191 D HN 0.684 nan 8.370 nan 0.000 0.467 192 E N 1.135 121.506 120.200 0.284 0.000 2.515 192 E HA -0.123 4.227 4.350 -0.001 0.000 0.201 192 E C 1.631 178.348 176.600 0.194 0.000 1.071 192 E CA 0.436 56.960 56.400 0.207 0.000 0.880 192 E CB -0.440 29.330 29.700 0.116 0.000 0.828 192 E HN 0.558 nan 8.360 nan 0.000 0.540 193 I N -4.242 116.478 120.570 0.250 0.000 3.817 193 I HA 0.303 4.473 4.170 -0.001 0.000 0.325 193 I C 1.217 177.484 176.117 0.250 0.000 1.550 193 I CA -0.753 60.669 61.300 0.203 0.000 1.100 193 I CB -0.228 37.863 38.000 0.153 0.000 1.216 193 I HN -0.242 nan 8.210 nan 0.000 0.481 194 F N 3.043 123.105 119.950 0.188 0.000 2.065 194 F HA -0.228 4.299 4.527 -0.001 0.000 0.298 194 F C 2.480 178.359 175.800 0.131 0.000 1.112 194 F CA 2.469 60.584 58.000 0.192 0.000 1.212 194 F CB -0.102 39.088 39.000 0.317 0.000 0.975 194 F HN 0.230 nan 8.300 nan 0.000 0.476 195 A N -0.768 122.155 122.820 0.172 0.000 1.908 195 A HA -0.187 4.133 4.320 -0.001 0.000 0.218 195 A C 2.361 179.923 177.584 -0.035 0.000 1.181 195 A CA 2.154 54.206 52.037 0.024 0.000 0.627 195 A CB -1.302 17.751 19.000 0.089 0.000 0.818 195 A HN 0.446 nan 8.150 nan 0.000 0.445 196 S N -0.565 115.146 115.700 0.019 0.000 2.402 196 S HA -0.014 4.456 4.470 -0.001 0.000 0.229 196 S C 2.029 176.623 174.600 -0.010 0.000 1.021 196 S CA 0.944 59.151 58.200 0.011 0.000 0.974 196 S CB -0.515 62.709 63.200 0.039 0.000 0.800 196 S HN 0.774 nan 8.310 nan 0.000 0.484 197 G N 1.707 110.495 108.800 -0.019 0.000 2.418 197 G HA2 -0.113 3.847 3.960 -0.001 0.000 0.217 197 G HA3 -0.113 3.847 3.960 -0.001 0.000 0.217 197 G C 1.312 176.147 174.900 -0.107 0.000 1.158 197 G CA 0.486 45.566 45.100 -0.033 0.000 0.771 197 G HN 0.428 nan 8.290 nan 0.000 0.545 198 L N -0.398 120.687 121.223 -0.230 0.000 2.056 198 L HA 0.007 4.347 4.340 -0.001 0.000 0.207 198 L C 2.684 179.486 176.870 -0.113 0.000 1.078 198 L CA 0.432 55.134 54.840 -0.229 0.000 0.749 198 L CB -0.391 41.462 42.059 -0.343 0.000 0.901 198 L HN 0.215 nan 8.230 nan 0.000 0.433 199 L N 0.257 121.431 121.223 -0.083 0.000 2.131 199 L HA -0.116 4.223 4.340 -0.001 0.000 0.210 199 L C 2.506 179.362 176.870 -0.022 0.000 1.092 199 L CA 1.817 56.632 54.840 -0.041 0.000 0.759 199 L CB -0.519 41.525 42.059 -0.025 0.000 0.903 199 L HN 0.138 nan 8.230 nan 0.000 0.435 200 A N -1.649 121.162 122.820 -0.016 0.000 2.119 200 A HA 0.361 4.680 4.320 -0.001 0.000 0.216 200 A C 1.836 179.422 177.584 0.003 0.000 1.152 200 A CA 1.030 53.072 52.037 0.009 0.000 0.708 200 A CB -0.460 18.557 19.000 0.028 0.000 0.805 200 A HN 0.671 nan 8.150 nan 0.000 0.460 201 G N -2.765 106.023 108.800 -0.020 0.000 2.977 201 G HA2 0.298 4.258 3.960 -0.001 0.000 0.211 201 G HA3 0.298 4.258 3.960 -0.001 0.000 0.211 201 G C 0.428 175.305 174.900 -0.038 0.000 0.994 201 G CA 0.048 45.136 45.100 -0.020 0.000 0.795 201 G HN 1.223 nan 8.290 nan 0.000 0.518 202 A N 1.091 123.880 122.820 -0.052 0.000 2.466 202 A HA 0.500 4.819 4.320 -0.001 0.000 0.238 202 A C 0.939 178.470 177.584 -0.087 0.000 1.074 202 A CA 1.125 53.121 52.037 -0.067 0.000 0.774 202 A CB 0.250 19.210 19.000 -0.065 0.000 1.015 202 A HN 0.721 nan 8.150 nan 0.000 0.498 203 D N -0.327 120.021 120.400 -0.087 0.000 2.501 203 D HA 0.443 5.082 4.640 -0.001 0.000 0.224 203 D C 0.338 176.625 176.300 -0.022 0.000 1.202 203 D CA 0.569 54.528 54.000 -0.068 0.000 0.829 203 D CB -0.013 40.746 40.800 -0.068 0.000 1.023 203 D HN 0.915 nan 8.370 nan 0.000 0.499 204 G N -1.701 107.113 108.800 0.024 0.000 2.348 204 G HA2 0.574 4.533 3.960 -0.001 0.000 0.296 204 G HA3 0.574 4.533 3.960 -0.001 0.000 0.296 204 G C -1.123 174.015 174.900 0.397 0.000 1.258 204 G CA -0.329 44.906 45.100 0.226 0.000 0.868 204 G HN 0.577 nan 8.290 nan 0.000 0.488 205 G N -1.242 107.923 108.800 0.608 0.000 2.673 205 G HA2 0.633 4.593 3.960 -0.001 0.000 0.292 205 G HA3 0.633 4.593 3.960 -0.001 0.000 0.292 205 G C -1.828 173.272 174.900 0.334 0.000 1.450 205 G CA -0.577 44.876 45.100 0.588 0.000 0.837 205 G HN 0.759 nan 8.290 nan 0.000 0.505 206 I N 0.474 121.007 120.570 -0.061 0.000 2.533 206 I HA 0.723 4.893 4.170 -0.001 0.000 0.290 206 I C 0.269 175.899 176.117 -0.811 0.000 1.056 206 I CA -0.602 60.384 61.300 -0.522 0.000 1.057 206 I CB 2.513 40.040 38.000 -0.787 0.000 1.240 206 I HN 0.832 nan 8.210 nan 0.000 0.423 207 G N 2.410 110.332 108.800 -1.464 0.000 2.720 207 G HA2 0.343 4.303 3.960 -0.001 0.000 0.295 207 G HA3 0.343 4.303 3.960 -0.001 0.000 0.295 207 G C -0.070 174.296 174.900 -0.889 0.000 1.437 207 G CA -0.332 44.026 45.100 -1.237 0.000 0.886 207 G HN 0.497 nan 8.290 nan 0.000 0.509 208 S N -0.026 115.435 115.700 -0.397 0.000 2.402 208 S HA -0.122 4.348 4.470 -0.001 0.000 0.229 208 S C 2.592 177.133 174.600 -0.098 0.000 1.021 208 S CA 1.896 59.993 58.200 -0.171 0.000 0.974 208 S CB -0.168 63.059 63.200 0.045 0.000 0.800 208 S HN 1.051 nan 8.310 nan 0.000 0.484 209 T N -1.134 113.385 114.554 -0.059 0.000 3.118 209 T HA 0.039 4.389 4.350 -0.001 0.000 0.260 209 T C 1.241 176.053 174.700 0.186 0.000 1.139 209 T CA 0.326 62.482 62.100 0.092 0.000 1.085 209 T CB -0.506 68.462 68.868 0.167 0.000 0.934 209 T HN 0.283 nan 8.240 nan 0.000 0.518 210 Y N 2.468 122.669 120.300 -0.164 0.000 2.403 210 Y HA 0.086 4.635 4.550 -0.001 0.000 0.291 210 Y C 2.351 178.218 175.900 -0.056 0.000 1.143 210 Y CA -0.550 57.455 58.100 -0.159 0.000 1.257 210 Y CB -0.970 37.332 38.460 -0.264 0.000 0.984 210 Y HN 0.358 nan 8.280 nan 0.000 0.550 211 N N 0.600 119.376 118.700 0.126 0.000 2.289 211 N HA -0.125 4.614 4.740 -0.001 0.000 0.184 211 N C 1.657 177.312 175.510 0.241 0.000 1.016 211 N CA 1.829 54.971 53.050 0.154 0.000 0.872 211 N CB -0.098 38.455 38.487 0.110 0.000 0.973 211 N HN 0.560 nan 8.380 nan 0.000 0.433 212 I N -2.631 118.042 120.570 0.171 0.000 4.181 212 I HA 0.247 4.416 4.170 -0.001 0.000 0.331 212 I C 1.117 177.195 176.117 -0.064 0.000 1.312 212 I CA 0.136 61.562 61.300 0.210 0.000 1.146 212 I CB 0.250 38.355 38.000 0.175 0.000 1.074 212 I HN -0.103 nan 8.210 nan 0.000 0.402 213 M N -0.502 118.889 119.600 -0.349 0.000 4.307 213 M HA 0.529 5.009 4.480 -0.001 0.000 0.538 213 M C 0.879 176.645 176.300 -0.890 0.000 1.979 213 M CA -0.086 54.508 55.300 -1.177 0.000 0.596 213 M CB 0.018 32.129 32.600 -0.815 0.000 1.471 213 M HN -0.049 nan 8.290 nan 0.000 0.585 214 G N 1.862 110.433 108.800 -0.381 0.000 2.469 214 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.220 214 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.220 214 G C 0.910 175.702 174.900 -0.181 0.000 1.136 214 G CA 1.631 46.642 45.100 -0.148 0.000 0.759 214 G HN 0.958 nan 8.290 nan 0.000 0.562 215 W N 0.793 122.050 121.300 -0.071 0.000 2.392 215 W HA 0.076 4.736 4.660 -0.000 0.000 0.279 215 W C 2.306 178.751 176.519 -0.123 0.000 1.225 215 W CA 0.635 57.927 57.345 -0.088 0.000 1.233 215 W CB -0.319 29.092 29.460 -0.081 0.000 1.122 215 W HN 0.054 nan 8.180 nan 0.000 0.561 216 R N -0.530 119.581 120.500 -0.648 0.000 2.073 216 R HA -0.122 4.218 4.340 -0.001 0.000 0.229 216 R C 2.110 178.093 176.300 -0.528 0.000 1.120 216 R CA 1.828 57.599 56.100 -0.547 0.000 0.967 216 R CB -0.904 28.925 30.300 -0.786 0.000 0.862 216 R HN 0.270 nan 8.270 nan 0.000 0.436 217 Y N 0.941 120.947 120.300 -0.489 0.000 2.242 217 Y HA -0.149 4.400 4.550 -0.001 0.000 0.291 217 Y C 2.588 178.318 175.900 -0.282 0.000 1.137 217 Y CA 0.937 58.653 58.100 -0.640 0.000 1.181 217 Y CB -0.140 37.512 38.460 -1.346 0.000 0.989 217 Y HN -0.009 nan 8.280 nan 0.000 0.527 218 Q N -0.435 119.320 119.800 -0.074 0.000 2.167 218 Q HA -0.096 4.244 4.340 -0.001 0.000 0.202 218 Q C 2.562 178.596 176.000 0.056 0.000 0.970 218 Q CA 1.315 57.138 55.803 0.032 0.000 0.855 218 Q CB -0.779 27.985 28.738 0.045 0.000 0.911 218 Q HN 0.613 nan 8.270 nan 0.000 0.438 219 G N 0.759 109.573 108.800 0.023 0.000 2.422 219 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.218 219 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.218 219 G C 1.548 176.476 174.900 0.046 0.000 1.140 219 G CA 0.279 45.400 45.100 0.036 0.000 0.775 219 G HN 0.260 nan 8.290 nan 0.000 0.545 220 I N 0.228 120.836 120.570 0.063 0.000 2.252 220 I HA -0.124 4.046 4.170 -0.001 0.000 0.245 220 I C 2.752 178.959 176.117 0.151 0.000 1.102 220 I CA 0.332 61.709 61.300 0.129 0.000 1.385 220 I CB -0.173 37.982 38.000 0.258 0.000 1.064 220 I HN 0.010 nan 8.210 nan 0.000 0.414 221 V N 1.193 121.235 119.914 0.214 0.000 2.287 221 V HA -0.356 3.763 4.120 -0.001 0.000 0.248 221 V C 2.543 178.685 176.094 0.080 0.000 1.053 221 V CA 2.188 64.577 62.300 0.149 0.000 1.027 221 V CB -0.672 31.258 31.823 0.178 0.000 0.646 221 V HN 0.431 nan 8.190 nan 0.000 0.447 222 K N 0.006 120.450 120.400 0.074 0.000 2.057 222 K HA -0.152 4.167 4.320 -0.001 0.000 0.207 222 K C 2.190 178.812 176.600 0.038 0.000 1.049 222 K CA 1.485 57.802 56.287 0.049 0.000 0.931 222 K CB -0.330 32.197 32.500 0.046 0.000 0.714 222 K HN 0.418 nan 8.250 nan 0.000 0.440 223 A N 1.361 124.205 122.820 0.040 0.000 1.902 223 A HA -0.125 4.194 4.320 -0.001 0.000 0.217 223 A C 2.117 179.715 177.584 0.024 0.000 1.181 223 A CA 1.335 53.389 52.037 0.029 0.000 0.623 223 A CB -0.611 18.406 19.000 0.029 0.000 0.818 223 A HN 0.323 nan 8.150 nan 0.000 0.443 224 L N -0.748 120.490 121.223 0.025 0.000 2.056 224 L HA -0.171 4.168 4.340 -0.001 0.000 0.207 224 L C 2.621 179.497 176.870 0.009 0.000 1.078 224 L CA 1.824 56.671 54.840 0.012 0.000 0.749 224 L CB -0.440 41.619 42.059 -0.001 0.000 0.901 224 L HN 0.467 nan 8.230 nan 0.000 0.433 225 K N 0.712 121.120 120.400 0.014 0.000 2.152 225 K HA -0.192 4.128 4.320 -0.001 0.000 0.206 225 K C 1.482 178.089 176.600 0.011 0.000 1.048 225 K CA 1.480 57.775 56.287 0.013 0.000 0.933 225 K CB 0.098 32.609 32.500 0.019 0.000 0.721 225 K HN 0.383 nan 8.250 nan 0.000 0.447 226 E N -0.988 119.220 120.200 0.014 0.000 2.479 226 E HA 0.066 4.416 4.350 -0.001 0.000 0.193 226 E C 0.506 177.111 176.600 0.009 0.000 1.049 226 E CA 0.306 56.712 56.400 0.011 0.000 0.870 226 E CB 0.540 30.248 29.700 0.013 0.000 0.944 226 E HN 0.562 nan 8.360 nan 0.000 0.492 227 G N 2.799 111.603 108.800 0.008 0.000 2.179 227 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.257 227 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.257 227 G C -0.087 174.818 174.900 0.007 0.000 1.010 227 G CA 0.462 45.566 45.100 0.006 0.000 0.736 227 G HN 0.298 nan 8.290 nan 0.000 0.513 228 D N 0.755 121.161 120.400 0.010 0.000 2.522 228 D HA 0.352 4.992 4.640 -0.001 0.000 0.218 228 D C 1.864 178.171 176.300 0.011 0.000 1.149 228 D CA -0.866 53.140 54.000 0.010 0.000 0.981 228 D CB -0.220 40.587 40.800 0.012 0.000 1.041 228 D HN 0.072 nan 8.370 nan 0.000 0.518 229 I N 1.905 122.480 120.570 0.008 0.000 2.179 229 I HA -0.255 3.914 4.170 -0.001 0.000 0.242 229 I C 2.124 178.246 176.117 0.010 0.000 1.088 229 I CA 1.160 62.466 61.300 0.009 0.000 1.357 229 I CB -0.728 37.276 38.000 0.006 0.000 1.051 229 I HN 0.498 nan 8.210 nan 0.000 0.409 230 Q N -0.033 119.772 119.800 0.008 0.000 2.124 230 Q HA -0.169 4.170 4.340 -0.001 0.000 0.202 230 Q C 2.207 178.212 176.000 0.008 0.000 0.977 230 Q CA 2.079 57.886 55.803 0.008 0.000 0.850 230 Q CB -0.140 28.602 28.738 0.006 0.000 0.901 230 Q HN 0.494 nan 8.270 nan 0.000 0.429 231 T N 0.596 115.155 114.554 0.010 0.000 2.777 231 T HA -0.104 4.246 4.350 -0.001 0.000 0.266 231 T C 1.863 176.569 174.700 0.010 0.000 1.040 231 T CA 1.078 63.184 62.100 0.010 0.000 1.141 231 T CB -0.234 68.641 68.868 0.013 0.000 0.868 231 T HN 0.381 nan 8.240 nan 0.000 0.444 232 A N 1.518 124.348 122.820 0.016 0.000 1.908 232 A HA -0.209 4.110 4.320 -0.001 0.000 0.218 232 A C 2.272 179.868 177.584 0.021 0.000 1.181 232 A CA 1.688 53.740 52.037 0.024 0.000 0.627 232 A CB -0.685 18.333 19.000 0.030 0.000 0.818 232 A HN 0.552 nan 8.150 nan 0.000 0.445 233 Q N -0.488 119.322 119.800 0.016 0.000 2.079 233 Q HA -0.163 4.177 4.340 -0.001 0.000 0.200 233 Q C 2.096 178.100 176.000 0.006 0.000 0.974 233 Q CA 1.640 57.452 55.803 0.015 0.000 0.840 233 Q CB -0.186 28.559 28.738 0.013 0.000 0.898 233 Q HN 0.660 nan 8.270 nan 0.000 0.430 234 K N 0.491 120.892 120.400 0.002 0.000 2.057 234 K HA -0.105 4.215 4.320 -0.001 0.000 0.207 234 K C 2.085 178.673 176.600 -0.020 0.000 1.049 234 K CA 0.934 57.218 56.287 -0.004 0.000 0.931 234 K CB -0.088 32.412 32.500 -0.000 0.000 0.714 234 K HN 0.162 nan 8.250 nan 0.000 0.440 235 L N 0.783 121.988 121.223 -0.031 0.000 2.056 235 L HA -0.213 4.127 4.340 -0.001 0.000 0.207 235 L C 2.721 179.526 176.870 -0.109 0.000 1.078 235 L CA 1.075 55.868 54.840 -0.079 0.000 0.749 235 L CB -0.301 41.703 42.059 -0.090 0.000 0.901 235 L HN 0.179 nan 8.230 nan 0.000 0.433 236 Q N -0.214 119.556 119.800 -0.050 0.000 2.124 236 Q HA -0.169 4.170 4.340 -0.001 0.000 0.202 236 Q C 2.060 178.048 176.000 -0.019 0.000 0.977 236 Q CA 2.242 58.031 55.803 -0.022 0.000 0.850 236 Q CB -0.300 28.468 28.738 0.050 0.000 0.901 236 Q HN 0.329 nan 8.270 nan 0.000 0.429 237 T N 0.961 115.507 114.554 -0.013 0.000 2.684 237 T HA -0.133 4.217 4.350 -0.001 0.000 0.267 237 T C 1.355 176.042 174.700 -0.020 0.000 1.036 237 T CA 1.439 63.534 62.100 -0.007 0.000 1.148 237 T CB -0.185 68.681 68.868 -0.003 0.000 0.863 237 T HN 0.323 nan 8.240 nan 0.000 0.436 238 E N 0.601 120.776 120.200 -0.041 0.000 2.077 238 E HA -0.076 4.274 4.350 -0.001 0.000 0.193 238 E C 2.575 179.132 176.600 -0.072 0.000 0.989 238 E CA 0.660 57.031 56.400 -0.048 0.000 0.800 238 E CB -0.743 28.924 29.700 -0.055 0.000 0.746 238 E HN 0.507 nan 8.360 nan 0.000 0.452 239 C N 1.462 120.687 119.300 -0.125 0.000 2.429 239 C HA -0.091 4.369 4.460 -0.001 0.000 0.277 239 C C 2.323 177.307 174.990 -0.011 0.000 1.262 239 C CA 0.643 59.586 59.018 -0.126 0.000 1.733 239 C CB -1.101 26.501 27.740 -0.229 0.000 2.010 239 C HN 0.402 nan 8.230 nan 0.000 0.483 240 N N 0.807 119.510 118.700 0.005 0.000 2.331 240 N HA -0.062 4.677 4.740 -0.001 0.000 0.180 240 N C 1.658 177.178 175.510 0.016 0.000 1.019 240 N CA 0.888 53.955 53.050 0.029 0.000 0.881 240 N CB -0.313 38.193 38.487 0.032 0.000 0.972 240 N HN 0.577 nan 8.380 nan 0.000 0.435 241 K N 0.102 120.506 120.400 0.006 0.000 2.097 241 K HA 0.009 4.328 4.320 -0.001 0.000 0.205 241 K C 1.759 178.364 176.600 0.008 0.000 1.050 241 K CA 0.707 56.998 56.287 0.007 0.000 0.938 241 K CB -0.010 32.493 32.500 0.005 0.000 0.718 241 K HN -0.027 nan 8.250 nan 0.000 0.442 242 V N 1.572 121.490 119.914 0.008 0.000 2.379 242 V HA -0.206 3.913 4.120 -0.001 0.000 0.245 242 V C 2.112 178.218 176.094 0.019 0.000 1.044 242 V CA 1.507 63.816 62.300 0.014 0.000 1.036 242 V CB -0.322 31.509 31.823 0.013 0.000 0.664 242 V HN 0.251 nan 8.190 nan 0.000 0.453 243 I N 0.180 120.770 120.570 0.033 0.000 2.286 243 I HA -0.224 3.945 4.170 -0.001 0.000 0.248 243 I C 2.223 178.345 176.117 0.009 0.000 1.115 243 I CA 1.394 62.717 61.300 0.038 0.000 1.392 243 I CB -0.460 37.582 38.000 0.069 0.000 1.065 243 I HN 0.305 nan 8.210 nan 0.000 0.418 244 D N 0.675 121.077 120.400 0.004 0.000 2.123 244 D HA -0.201 4.438 4.640 -0.001 0.000 0.196 244 D C 1.990 178.270 176.300 -0.033 0.000 0.992 244 D CA 1.224 55.219 54.000 -0.010 0.000 0.833 244 D CB -0.306 40.493 40.800 -0.002 0.000 0.954 244 D HN 0.188 nan 8.370 nan 0.000 0.455 245 L N 0.416 121.619 121.223 -0.033 0.000 2.027 245 L HA -0.075 4.265 4.340 -0.001 0.000 0.206 245 L C 2.119 178.915 176.870 -0.123 0.000 1.074 245 L CA 1.383 56.180 54.840 -0.072 0.000 0.745 245 L CB -0.514 41.525 42.059 -0.034 0.000 0.898 245 L HN 0.019 nan 8.230 nan 0.000 0.433 246 L N -0.914 120.267 121.223 -0.070 0.000 2.131 246 L HA -0.225 4.115 4.340 -0.001 0.000 0.210 246 L C 2.506 179.318 176.870 -0.098 0.000 1.092 246 L CA 1.296 56.092 54.840 -0.073 0.000 0.759 246 L CB -0.526 41.524 42.059 -0.016 0.000 0.903 246 L HN 0.297 nan 8.230 nan 0.000 0.435 247 I N -0.333 120.190 120.570 -0.078 0.000 2.394 247 I HA -0.252 3.918 4.170 -0.001 0.000 0.251 247 I C 2.463 178.517 176.117 -0.106 0.000 1.136 247 I CA 1.225 62.480 61.300 -0.075 0.000 1.425 247 I CB -0.164 37.810 38.000 -0.044 0.000 1.079 247 I HN 0.207 nan 8.210 nan 0.000 0.425 248 K N 0.222 120.530 120.400 -0.154 0.000 2.097 248 K HA -0.141 4.179 4.320 -0.001 0.000 0.205 248 K C 2.062 178.424 176.600 -0.397 0.000 1.050 248 K CA 1.982 58.137 56.287 -0.220 0.000 0.938 248 K CB -0.223 32.126 32.500 -0.252 0.000 0.718 248 K HN 0.447 nan 8.250 nan 0.000 0.442 249 T N -2.415 111.848 114.554 -0.485 0.000 3.067 249 T HA 0.168 4.517 4.350 -0.001 0.000 0.261 249 T C 0.765 175.377 174.700 -0.148 0.000 1.110 249 T CA 0.286 62.108 62.100 -0.463 0.000 1.113 249 T CB 0.276 68.925 68.868 -0.366 0.000 0.917 249 T HN 0.271 nan 8.240 nan 0.000 0.499 250 G N 0.073 108.799 108.800 -0.122 0.000 3.367 250 G HA2 -0.006 3.954 3.960 -0.001 0.000 0.686 250 G HA3 -0.006 3.954 3.960 -0.001 0.000 0.686 250 G C 0.147 174.979 174.900 -0.114 0.000 1.146 250 G CA -0.498 44.551 45.100 -0.085 0.000 0.913 250 G HN 0.220 nan 8.290 nan 0.000 0.554 251 V N 3.289 123.099 119.914 -0.174 0.000 2.270 251 V HA -0.043 4.077 4.120 -0.001 0.000 0.245 251 V C 2.657 178.753 176.094 0.004 0.000 1.043 251 V CA 2.517 64.751 62.300 -0.112 0.000 1.014 251 V CB -0.799 30.944 31.823 -0.132 0.000 0.645 251 V HN 0.696 nan 8.190 nan 0.000 0.447 252 F N 1.629 121.496 119.950 -0.138 0.000 2.102 252 F HA -0.126 4.400 4.527 -0.000 0.000 0.298 252 F C 2.651 178.357 175.800 -0.157 0.000 1.105 252 F CA 1.671 59.562 58.000 -0.181 0.000 1.239 252 F CB -1.279 37.528 39.000 -0.321 0.000 0.991 252 F HN 0.233 nan 8.300 nan 0.000 0.474 253 R N 0.249 120.750 120.500 0.002 0.000 2.115 253 R HA 0.024 4.364 4.340 -0.001 0.000 0.230 253 R C 2.395 178.704 176.300 0.015 0.000 1.111 253 R CA 1.387 57.485 56.100 -0.004 0.000 0.976 253 R CB -1.460 28.834 30.300 -0.011 0.000 0.870 253 R HN 0.270 nan 8.270 nan 0.000 0.445 254 G N 1.936 110.742 108.800 0.010 0.000 2.402 254 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.216 254 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.216 254 G C 1.542 176.473 174.900 0.051 0.000 1.162 254 G CA 0.537 45.652 45.100 0.025 0.000 0.777 254 G HN 0.164 nan 8.290 nan 0.000 0.539 255 L N -0.010 121.247 121.223 0.057 0.000 2.017 255 L HA -0.064 4.276 4.340 -0.001 0.000 0.208 255 L C 2.967 179.864 176.870 0.046 0.000 1.073 255 L CA 1.358 56.238 54.840 0.066 0.000 0.745 255 L CB -0.277 41.828 42.059 0.076 0.000 0.894 255 L HN 0.156 nan 8.230 nan 0.000 0.432 256 K N -0.749 119.664 120.400 0.021 0.000 2.097 256 K HA -0.135 4.185 4.320 -0.001 0.000 0.206 256 K C 2.065 178.658 176.600 -0.011 0.000 1.049 256 K CA 1.761 58.040 56.287 -0.014 0.000 0.933 256 K CB -0.269 32.211 32.500 -0.035 0.000 0.717 256 K HN 0.292 nan 8.250 nan 0.000 0.442 257 T N 0.942 115.497 114.554 0.003 0.000 2.777 257 T HA -0.092 4.257 4.350 -0.001 0.000 0.266 257 T C 2.010 176.747 174.700 0.062 0.000 1.040 257 T CA 1.060 63.150 62.100 -0.016 0.000 1.141 257 T CB -0.132 68.761 68.868 0.042 0.000 0.868 257 T HN -0.056 nan 8.240 nan 0.000 0.444 258 V N 1.602 121.603 119.914 0.145 0.000 2.343 258 V HA -0.122 3.997 4.120 -0.001 0.000 0.247 258 V C 2.460 178.630 176.094 0.126 0.000 1.051 258 V CA 1.471 63.897 62.300 0.210 0.000 1.036 258 V CB -0.676 31.244 31.823 0.162 0.000 0.654 258 V HN 0.437 nan 8.190 nan 0.000 0.451 259 L N -0.499 120.750 121.223 0.043 0.000 2.191 259 L HA -0.205 4.134 4.340 -0.001 0.000 0.212 259 L C 2.532 179.354 176.870 -0.080 0.000 1.103 259 L CA 1.778 56.582 54.840 -0.061 0.000 0.769 259 L CB -0.703 41.313 42.059 -0.073 0.000 0.908 259 L HN 0.495 nan 8.230 nan 0.000 0.438 260 H N -0.917 118.053 119.070 -0.166 0.000 2.363 260 H HA -0.184 4.372 4.556 -0.001 0.000 0.301 260 H C 1.892 177.101 175.328 -0.198 0.000 1.074 260 H CA 1.704 57.610 56.048 -0.236 0.000 1.354 260 H CB -0.086 29.466 29.762 -0.350 0.000 1.397 260 H HN 0.213 nan 8.280 nan 0.000 0.516 261 Y N -0.255 119.996 120.300 -0.081 0.000 2.497 261 Y HA -0.041 4.508 4.550 -0.001 0.000 0.292 261 Y C 1.916 177.741 175.900 -0.124 0.000 1.137 261 Y CA 0.800 58.826 58.100 -0.124 0.000 1.285 261 Y CB -0.253 38.202 38.460 -0.008 0.000 0.991 261 Y HN 0.316 nan 8.280 nan 0.000 0.556 262 M N -0.627 118.973 119.600 -0.000 0.000 2.494 262 M HA 0.008 4.488 4.480 -0.001 0.000 0.232 262 M C -0.208 175.993 176.300 -0.165 0.000 1.137 262 M CA 0.550 55.803 55.300 -0.078 0.000 1.012 262 M CB 0.283 32.785 32.600 -0.162 0.000 1.567 262 M HN 0.044 nan 8.290 nan 0.000 0.486 263 D N -0.897 119.395 120.400 -0.179 0.000 3.041 263 D HA -0.145 4.494 4.640 -0.001 0.000 0.220 263 D C 0.737 176.931 176.300 -0.177 0.000 1.157 263 D CA 0.430 54.327 54.000 -0.173 0.000 0.876 263 D CB -1.391 39.343 40.800 -0.111 0.000 1.107 263 D HN 0.228 nan 8.370 nan 0.000 0.422 264 V N -0.945 118.830 119.914 -0.232 0.000 2.581 264 V HA 0.044 4.163 4.120 -0.001 0.000 0.240 264 V C 1.219 177.236 176.094 -0.128 0.000 1.054 264 V CA 0.590 62.749 62.300 -0.235 0.000 1.076 264 V CB 0.667 32.224 31.823 -0.443 0.000 0.748 264 V HN 0.062 nan 8.190 nan 0.000 0.474 265 V N 0.767 120.626 119.914 -0.093 0.000 2.370 265 V HA 0.280 4.400 4.120 -0.001 0.000 0.279 265 V C 1.160 177.297 176.094 0.072 0.000 1.029 265 V CA 0.208 62.488 62.300 -0.033 0.000 0.870 265 V CB 1.379 33.175 31.823 -0.046 0.000 0.984 265 V HN 0.340 nan 8.190 nan 0.000 0.451 266 S N 3.620 119.347 115.700 0.045 0.000 2.355 266 S HA -0.000 4.470 4.470 -0.001 0.000 0.222 266 S C 0.533 175.168 174.600 0.058 0.000 1.031 266 S CA 0.893 59.148 58.200 0.091 0.000 0.993 266 S CB 0.171 63.390 63.200 0.033 0.000 0.859 266 S HN 0.527 nan 8.310 nan 0.000 0.453 267 V N 3.296 123.188 119.914 -0.037 0.000 2.482 267 V HA 0.315 4.435 4.120 -0.001 0.000 0.295 267 V C -2.302 173.718 176.094 -0.123 0.000 1.026 267 V CA -1.525 60.698 62.300 -0.127 0.000 0.856 267 V CB 2.081 33.878 31.823 -0.043 0.000 1.001 267 V HN 0.128 nan 8.190 nan 0.000 0.424 268 P HA 0.225 nan 4.420 nan 0.000 0.244 268 P C -0.159 177.116 177.300 -0.041 0.000 1.632 268 P CA -0.045 62.979 63.100 -0.127 0.000 0.944 268 P CB 0.269 31.855 31.700 -0.191 0.000 1.569 269 L N -0.174 121.060 121.223 0.018 0.000 2.399 269 L HA 0.318 4.658 4.340 -0.001 0.000 0.266 269 L C 0.858 177.846 176.870 0.197 0.000 1.114 269 L CA -0.605 54.285 54.840 0.083 0.000 0.804 269 L CB 0.839 42.949 42.059 0.085 0.000 1.146 269 L HN 0.046 nan 8.230 nan 0.000 0.451 270 C N 1.003 120.406 119.300 0.173 0.000 2.345 270 C HA 0.454 4.914 4.460 -0.001 0.000 0.370 270 C C 0.614 175.738 174.990 0.223 0.000 1.209 270 C CA -0.806 58.357 59.018 0.242 0.000 2.133 270 C CB 1.437 29.184 27.740 0.012 0.000 2.293 270 C HN 0.729 nan 8.230 nan 0.000 0.544 271 R N 1.315 121.936 120.500 0.202 0.000 2.441 271 R HA 0.204 4.544 4.340 -0.001 0.000 0.284 271 R C -0.079 176.326 176.300 0.175 0.000 1.070 271 R CA -0.402 55.700 56.100 0.003 0.000 1.047 271 R CB 0.503 30.683 30.300 -0.201 0.000 1.016 271 R HN 0.535 nan 8.270 nan 0.000 0.477 272 K N 3.069 123.502 120.400 0.056 0.000 2.469 272 K HA -0.005 4.315 4.320 -0.001 0.000 0.274 272 K C -1.388 175.216 176.600 0.008 0.000 0.983 272 K CA -0.812 55.501 56.287 0.044 0.000 0.974 272 K CB 0.333 32.835 32.500 0.002 0.000 0.913 272 K HN 0.490 nan 8.250 nan 0.000 0.493 273 P HA 0.007 nan 4.420 nan 0.000 0.245 273 P C -0.159 177.092 177.300 -0.081 0.000 1.212 273 P CA 0.123 63.168 63.100 -0.092 0.000 0.774 273 P CB 0.139 31.761 31.700 -0.131 0.000 0.999 274 F N 1.285 121.261 119.950 0.044 0.000 2.529 274 F HA 0.345 4.872 4.527 -0.001 0.000 0.365 274 F C 1.833 177.657 175.800 0.040 0.000 1.102 274 F CA 0.447 58.478 58.000 0.051 0.000 1.271 274 F CB 0.173 39.229 39.000 0.093 0.000 1.120 274 F HN -0.082 nan 8.300 nan 0.000 0.579 275 G N 2.987 111.925 108.800 0.230 0.000 2.557 275 G HA2 0.614 4.573 3.960 -0.001 0.000 0.302 275 G HA3 0.614 4.573 3.960 -0.001 0.000 0.302 275 G C -2.613 172.371 174.900 0.139 0.000 1.311 275 G CA -1.283 43.902 45.100 0.142 0.000 1.030 275 G HN 0.425 nan 8.290 nan 0.000 0.509 276 P HA 0.282 nan 4.420 nan 0.000 0.276 276 P C -0.242 177.115 177.300 0.095 0.000 1.261 276 P CA -0.416 62.733 63.100 0.081 0.000 0.800 276 P CB 1.205 32.938 31.700 0.056 0.000 1.066 277 V N 1.773 121.742 119.914 0.091 0.000 2.585 277 V HA -0.023 4.097 4.120 -0.001 0.000 0.296 277 V C 1.059 177.245 176.094 0.155 0.000 1.035 277 V CA 0.228 62.610 62.300 0.136 0.000 1.084 277 V CB -0.117 31.784 31.823 0.130 0.000 0.953 277 V HN 0.612 nan 8.190 nan 0.000 0.483 278 D N 3.687 124.220 120.400 0.221 0.000 2.450 278 D HA -0.046 4.594 4.640 -0.001 0.000 0.247 278 D C 1.149 177.494 176.300 0.075 0.000 1.162 278 D CA 0.228 54.297 54.000 0.114 0.000 0.879 278 D CB 1.011 41.848 40.800 0.061 0.000 1.163 278 D HN 0.781 nan 8.370 nan 0.000 0.472 279 E N 3.293 123.510 120.200 0.029 0.000 2.267 279 E HA -0.242 4.108 4.350 -0.001 0.000 0.197 279 E C 1.734 178.326 176.600 -0.013 0.000 0.998 279 E CA 1.173 57.594 56.400 0.034 0.000 0.830 279 E CB 0.128 29.844 29.700 0.026 0.000 0.751 279 E HN 0.560 nan 8.360 nan 0.000 0.491 280 K N -0.619 119.696 120.400 -0.141 0.000 2.280 280 K HA -0.190 4.129 4.320 -0.001 0.000 0.202 280 K C 0.999 177.488 176.600 -0.186 0.000 1.047 280 K CA 1.408 57.564 56.287 -0.219 0.000 0.942 280 K CB -0.277 32.003 32.500 -0.367 0.000 0.739 280 K HN 0.199 nan 8.250 nan 0.000 0.457 281 Y N 1.397 121.725 120.300 0.046 0.000 2.511 281 Y HA 0.189 4.738 4.550 -0.001 0.000 0.279 281 Y C 1.776 177.718 175.900 0.071 0.000 1.157 281 Y CA -0.254 57.877 58.100 0.052 0.000 1.300 281 Y CB -0.130 38.363 38.460 0.055 0.000 1.052 281 Y HN -0.066 nan 8.280 nan 0.000 0.529 282 L N 0.277 121.625 121.223 0.209 0.000 2.042 282 L HA -0.165 4.174 4.340 -0.001 0.000 0.210 282 L C -0.363 176.568 176.870 0.102 0.000 1.076 282 L CA 1.281 56.245 54.840 0.207 0.000 0.749 282 L CB -1.694 40.492 42.059 0.211 0.000 0.893 282 L HN 0.156 nan 8.230 nan 0.000 0.432 283 P HA -0.172 nan 4.420 nan 0.000 0.216 283 P C 1.320 178.622 177.300 0.003 0.000 1.150 283 P CA 1.316 64.416 63.100 -0.001 0.000 0.837 283 P CB 0.086 31.793 31.700 0.011 0.000 0.786 284 E N -0.795 119.445 120.200 0.065 0.000 2.072 284 E HA -0.102 4.247 4.350 -0.001 0.000 0.191 284 E C 1.965 178.599 176.600 0.058 0.000 0.985 284 E CA 0.808 57.249 56.400 0.068 0.000 0.801 284 E CB -0.541 29.229 29.700 0.117 0.000 0.750 284 E HN 0.210 nan 8.360 nan 0.000 0.452 285 L N 0.827 122.108 121.223 0.097 0.000 2.093 285 L HA -0.160 4.179 4.340 -0.001 0.000 0.208 285 L C 2.565 179.467 176.870 0.053 0.000 1.085 285 L CA 1.085 56.003 54.840 0.130 0.000 0.755 285 L CB -0.267 41.939 42.059 0.246 0.000 0.904 285 L HN 0.026 nan 8.230 nan 0.000 0.435 286 K N 0.460 120.745 120.400 -0.192 0.000 2.057 286 K HA -0.140 4.180 4.320 -0.001 0.000 0.206 286 K C 2.165 178.630 176.600 -0.224 0.000 1.050 286 K CA 1.175 57.122 56.287 -0.567 0.000 0.935 286 K CB -0.055 31.906 32.500 -0.898 0.000 0.715 286 K HN 0.239 nan 8.250 nan 0.000 0.439 287 A N 1.257 124.006 122.820 -0.119 0.000 1.933 287 A HA -0.144 4.175 4.320 -0.001 0.000 0.218 287 A C 2.018 179.600 177.584 -0.004 0.000 1.175 287 A CA 1.296 53.302 52.037 -0.050 0.000 0.628 287 A CB -0.562 18.424 19.000 -0.024 0.000 0.814 287 A HN 0.397 nan 8.150 nan 0.000 0.444 288 L N -0.233 121.002 121.223 0.021 0.000 2.056 288 L HA -0.014 4.326 4.340 -0.001 0.000 0.207 288 L C 2.631 179.553 176.870 0.087 0.000 1.078 288 L CA 2.163 57.038 54.840 0.058 0.000 0.749 288 L CB -0.859 41.242 42.059 0.070 0.000 0.901 288 L HN 0.323 nan 8.230 nan 0.000 0.433 289 A N -0.986 121.888 122.820 0.090 0.000 1.908 289 A HA -0.235 4.085 4.320 -0.001 0.000 0.218 289 A C 2.144 179.787 177.584 0.100 0.000 1.181 289 A CA 1.754 53.867 52.037 0.127 0.000 0.627 289 A CB -0.561 18.537 19.000 0.163 0.000 0.818 289 A HN 0.608 nan 8.150 nan 0.000 0.445 290 Q N -0.182 119.643 119.800 0.043 0.000 2.079 290 Q HA -0.234 4.105 4.340 -0.001 0.000 0.200 290 Q C 2.276 178.308 176.000 0.053 0.000 0.974 290 Q CA 2.033 57.855 55.803 0.031 0.000 0.840 290 Q CB -0.678 28.056 28.738 -0.007 0.000 0.898 290 Q HN 1.019 nan 8.270 nan 0.000 0.430 291 Q N 0.206 120.042 119.800 0.060 0.000 2.084 291 Q HA -0.096 4.244 4.340 -0.001 0.000 0.202 291 Q C 2.068 178.142 176.000 0.123 0.000 0.978 291 Q CA 1.270 57.117 55.803 0.073 0.000 0.844 291 Q CB -0.506 28.271 28.738 0.064 0.000 0.898 291 Q HN 0.282 nan 8.270 nan 0.000 0.426 292 L N -0.231 121.100 121.223 0.180 0.000 2.093 292 L HA -0.101 4.238 4.340 -0.001 0.000 0.208 292 L C 2.673 179.688 176.870 0.241 0.000 1.085 292 L CA 1.221 56.254 54.840 0.322 0.000 0.755 292 L CB -0.365 41.936 42.059 0.404 0.000 0.904 292 L HN 0.366 nan 8.230 nan 0.000 0.435 293 M N -1.150 118.545 119.600 0.159 0.000 2.175 293 M HA -0.200 4.279 4.480 -0.001 0.000 0.264 293 M C 2.317 178.618 176.300 0.002 0.000 1.063 293 M CA 1.607 56.955 55.300 0.079 0.000 1.119 293 M CB -0.342 32.307 32.600 0.082 0.000 1.377 293 M HN 0.276 nan 8.290 nan 0.000 0.415 294 Q N 0.010 119.822 119.800 0.020 0.000 2.079 294 Q HA -0.215 4.125 4.340 -0.001 0.000 0.200 294 Q C 1.959 177.940 176.000 -0.032 0.000 0.974 294 Q CA 1.491 57.291 55.803 -0.006 0.000 0.840 294 Q CB -0.228 28.517 28.738 0.011 0.000 0.898 294 Q HN 0.592 nan 8.270 nan 0.000 0.430 295 E N 0.754 120.951 120.200 -0.004 0.000 2.072 295 E HA -0.156 4.193 4.350 -0.001 0.000 0.191 295 E C 1.056 177.537 176.600 -0.199 0.000 0.985 295 E CA 0.357 56.747 56.400 -0.016 0.000 0.801 295 E CB 0.263 30.046 29.700 0.139 0.000 0.750 295 E HN -0.041 nan 8.360 nan 0.000 0.452 296 R N 0.000 120.288 120.500 -0.353 0.000 2.786 296 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 296 R CA 0.000 55.673 56.100 -0.712 0.000 0.921 296 R CB 0.000 29.632 30.300 -1.113 0.000 0.687 296 R HN 0.000 nan 8.270 nan 0.000 0.535