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 3pkq_1_C DATA FIRST_RESID 4 DATA SEQUENCE RKGIILAGGS GTRLYPVTMA VSKQLLPIYD KPMIYYPLST LMLAGIRDIL DATA SEQUENCE IISTPQDTPR FQQLLGDGSQ WGLNLQYKVD PSPDGLAQAF IIGEEFIGHD DATA SEQUENCE DCALVLGDNI FYGHDLPKLM EAAVNKXSGA TVFAYHVNDP ERYGVVEFDQ DATA SEQUENCE KGTAVSLEEK PLQPKSNYAV TGLYFYDNSV VEMAKNLKPS AXXELEITDI DATA SEQUENCE NRIYMEQGRL SVAMMGRGYA WLDTGTHQSL IEASNFIATI EERQGLKVSC DATA SEQUENCE PEEIAFRKNF INAQQVIELA GPLSKNDYGK YLLKMVK 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 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.325 176.300 0.042 0.000 0.893 4 R CA 0.000 56.126 56.100 0.044 0.000 0.921 4 R CB 0.000 30.335 30.300 0.058 0.000 0.687 5 K N 0.838 121.276 120.400 0.064 0.000 2.385 5 K HA 0.799 5.118 4.320 -0.001 0.000 0.248 5 K C -0.274 176.437 176.600 0.185 0.000 0.955 5 K CA -0.985 55.370 56.287 0.114 0.000 0.816 5 K CB 2.720 35.193 32.500 -0.046 0.000 1.250 5 K HN 0.617 nan 8.250 nan 0.000 0.434 6 G N 1.149 110.108 108.800 0.265 0.000 2.690 6 G HA2 0.664 4.623 3.960 -0.001 0.000 0.293 6 G HA3 0.664 4.623 3.960 -0.001 0.000 0.293 6 G C -1.389 173.542 174.900 0.051 0.000 1.399 6 G CA -0.634 44.541 45.100 0.125 0.000 0.890 6 G HN 0.432 nan 8.290 nan 0.000 0.485 7 I N 0.638 121.186 120.570 -0.036 0.000 2.509 7 I HA 0.435 4.605 4.170 -0.001 0.000 0.293 7 I C -0.627 175.406 176.117 -0.140 0.000 1.020 7 I CA -0.778 60.424 61.300 -0.164 0.000 1.088 7 I CB 2.349 40.242 38.000 -0.178 0.000 1.267 7 I HN 0.193 nan 8.210 nan 0.000 0.430 8 I N 6.586 127.050 120.570 -0.178 0.000 2.362 8 I HA 0.315 4.484 4.170 -0.001 0.000 0.289 8 I C -0.406 175.623 176.117 -0.148 0.000 0.994 8 I CA -0.566 60.654 61.300 -0.133 0.000 1.158 8 I CB 1.427 39.342 38.000 -0.141 0.000 1.315 8 I HN 0.302 nan 8.210 nan 0.000 0.451 9 L N 6.562 127.731 121.223 -0.091 0.000 2.342 9 L HA 0.380 4.720 4.340 -0.001 0.000 0.285 9 L C 0.744 177.576 176.870 -0.062 0.000 1.095 9 L CA -0.002 54.791 54.840 -0.077 0.000 0.843 9 L CB 0.880 42.917 42.059 -0.036 0.000 1.201 9 L HN 0.768 nan 8.230 nan 0.000 0.445 10 A N 3.016 125.775 122.820 -0.102 0.000 2.705 10 A HA 0.571 4.890 4.320 -0.001 0.000 0.294 10 A C 0.579 178.179 177.584 0.026 0.000 1.039 10 A CA 0.051 52.020 52.037 -0.113 0.000 1.005 10 A CB 0.273 19.007 19.000 -0.445 0.000 1.192 10 A HN 0.733 nan 8.150 nan 0.000 0.513 11 G N -0.717 108.112 108.800 0.049 0.000 3.134 11 G HA2 0.699 4.658 3.960 -0.001 0.000 0.158 11 G HA3 0.699 4.658 3.960 -0.001 0.000 0.158 11 G C 0.659 175.611 174.900 0.086 0.000 1.334 11 G CA -0.169 44.989 45.100 0.097 0.000 1.001 11 G HN 1.757 nan 8.290 nan 0.000 0.600 12 G N -1.947 106.893 108.800 0.067 0.000 2.756 12 G HA2 0.069 4.029 3.960 -0.001 0.000 0.678 12 G HA3 0.069 4.029 3.960 -0.001 0.000 0.678 12 G C 0.642 175.575 174.900 0.056 0.000 1.349 12 G CA 0.415 45.546 45.100 0.053 0.000 0.847 12 G HN 1.182 nan 8.290 nan 0.000 0.548 13 S N -0.220 115.499 115.700 0.031 0.000 2.497 13 S HA 0.393 4.862 4.470 -0.001 0.000 0.221 13 S C 1.954 176.535 174.600 -0.030 0.000 1.037 13 S CA 1.477 59.693 58.200 0.027 0.000 0.920 13 S CB 0.158 63.370 63.200 0.021 0.000 0.800 13 S HN 2.622 nan 8.310 nan 0.000 0.505 14 G N 2.716 111.480 108.800 -0.060 0.000 2.366 14 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.299 14 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.299 14 G C 0.758 175.473 174.900 -0.308 0.000 1.020 14 G CA 0.862 45.899 45.100 -0.104 0.000 1.026 14 G HN 0.613 nan 8.290 nan 0.000 0.512 15 T N -2.671 111.623 114.554 -0.434 0.000 2.904 15 T HA -0.021 4.328 4.350 -0.001 0.000 0.267 15 T C 2.113 176.454 174.700 -0.599 0.000 1.059 15 T CA 1.288 62.848 62.100 -0.901 0.000 1.137 15 T CB -0.106 68.480 68.868 -0.471 0.000 0.879 15 T HN 0.496 nan 8.240 nan 0.000 0.467 16 R N 0.471 120.810 120.500 -0.269 0.000 2.200 16 R HA 0.128 4.467 4.340 -0.001 0.000 0.234 16 R C 1.767 178.040 176.300 -0.045 0.000 1.127 16 R CA 0.952 56.973 56.100 -0.131 0.000 0.989 16 R CB -0.431 29.825 30.300 -0.073 0.000 0.869 16 R HN 0.445 nan 8.270 nan 0.000 0.459 17 L N 0.135 121.332 121.223 -0.043 0.000 2.628 17 L HA 0.126 4.465 4.340 -0.001 0.000 0.229 17 L C -0.197 176.863 176.870 0.316 0.000 1.137 17 L CA -0.539 54.425 54.840 0.206 0.000 0.909 17 L CB 0.024 42.116 42.059 0.055 0.000 1.137 17 L HN 0.017 nan 8.230 nan 0.000 0.470 18 Y N 1.708 122.111 120.300 0.171 0.000 2.702 18 Y HA 0.019 4.568 4.550 -0.001 0.000 0.336 18 Y C -1.065 174.944 175.900 0.183 0.000 1.235 18 Y CA -2.377 55.795 58.100 0.120 0.000 1.492 18 Y CB -0.265 38.233 38.460 0.064 0.000 1.308 18 Y HN 0.016 nan 8.280 nan 0.000 0.589 19 P HA 0.009 nan 4.420 nan 0.000 0.262 19 P C 0.958 178.345 177.300 0.145 0.000 1.304 19 P CA 0.478 63.693 63.100 0.191 0.000 0.859 19 P CB 0.013 31.757 31.700 0.073 0.000 1.310 20 V N -1.554 118.429 119.914 0.115 0.000 2.970 20 V HA -0.050 4.070 4.120 -0.001 0.000 0.260 20 V C 1.597 177.729 176.094 0.062 0.000 1.100 20 V CA 2.102 64.416 62.300 0.023 0.000 1.122 20 V CB -2.096 29.668 31.823 -0.099 0.000 0.721 20 V HN 0.174 nan 8.190 nan 0.000 0.483 21 T N -3.625 111.029 114.554 0.167 0.000 3.105 21 T HA 0.325 4.675 4.350 -0.001 0.000 0.253 21 T C 1.452 176.303 174.700 0.251 0.000 1.047 21 T CA 0.307 62.514 62.100 0.179 0.000 0.944 21 T CB 0.057 69.014 68.868 0.149 0.000 1.016 21 T HN 0.376 nan 8.240 nan 0.000 0.544 22 M N 1.120 120.827 119.600 0.177 0.000 2.159 22 M HA 0.101 4.580 4.480 -0.001 0.000 0.263 22 M C 2.312 178.618 176.300 0.010 0.000 1.063 22 M CA 1.802 57.107 55.300 0.008 0.000 1.110 22 M CB -0.110 32.403 32.600 -0.145 0.000 1.374 22 M HN 0.505 nan 8.290 nan 0.000 0.411 23 A N -0.933 121.894 122.820 0.010 0.000 2.508 23 A HA 0.435 4.754 4.320 -0.001 0.000 0.250 23 A C 0.114 177.689 177.584 -0.014 0.000 1.208 23 A CA -0.236 51.795 52.037 -0.009 0.000 0.960 23 A CB 0.680 19.666 19.000 -0.023 0.000 1.099 23 A HN 0.172 nan 8.150 nan 0.000 0.542 24 V N 0.353 120.268 119.914 0.002 0.000 2.638 24 V HA 0.424 4.543 4.120 -0.001 0.000 0.306 24 V C 0.307 176.401 176.094 0.001 0.000 1.052 24 V CA -0.760 61.528 62.300 -0.020 0.000 0.885 24 V CB 1.675 33.484 31.823 -0.024 0.000 0.999 24 V HN 0.302 nan 8.190 nan 0.000 0.424 25 S N 3.256 118.936 115.700 -0.032 0.000 2.549 25 S HA 0.073 4.542 4.470 -0.001 0.000 0.286 25 S C 1.350 175.983 174.600 0.056 0.000 1.314 25 S CA 0.132 58.344 58.200 0.020 0.000 1.062 25 S CB 0.459 63.647 63.200 -0.020 0.000 0.865 25 S HN 0.855 nan 8.310 nan 0.000 0.498 26 K N 3.098 123.548 120.400 0.083 0.000 2.077 26 K HA -0.241 4.079 4.320 -0.001 0.000 0.213 26 K C 1.476 178.142 176.600 0.109 0.000 1.051 26 K CA 2.175 58.506 56.287 0.073 0.000 0.929 26 K CB -0.195 32.343 32.500 0.064 0.000 0.715 26 K HN 0.705 nan 8.250 nan 0.000 0.451 27 Q N -0.005 119.919 119.800 0.206 0.000 2.482 27 Q HA 0.100 4.440 4.340 -0.001 0.000 0.209 27 Q C 1.055 177.251 176.000 0.327 0.000 0.961 27 Q CA 0.392 56.368 55.803 0.287 0.000 0.945 27 Q CB 0.366 29.317 28.738 0.354 0.000 1.012 27 Q HN 0.350 nan 8.270 nan 0.000 0.515 28 L N -0.524 120.802 121.223 0.171 0.000 2.693 28 L HA 0.241 4.581 4.340 -0.001 0.000 0.235 28 L C -0.097 176.787 176.870 0.024 0.000 1.127 28 L CA -0.234 54.647 54.840 0.068 0.000 0.914 28 L CB 0.319 42.327 42.059 -0.086 0.000 1.193 28 L HN 0.161 nan 8.230 nan 0.000 0.502 29 L N 2.395 123.639 121.223 0.034 0.000 2.456 29 L HA 0.143 4.482 4.340 -0.001 0.000 0.272 29 L C -1.892 174.987 176.870 0.014 0.000 1.189 29 L CA -1.616 53.228 54.840 0.005 0.000 0.846 29 L CB 0.058 42.113 42.059 -0.007 0.000 1.111 29 L HN -0.164 nan 8.230 nan 0.000 0.475 30 P HA 0.091 nan 4.420 nan 0.000 0.276 30 P C -0.753 176.570 177.300 0.037 0.000 1.235 30 P CA -0.129 62.978 63.100 0.011 0.000 0.772 30 P CB 0.794 32.487 31.700 -0.012 0.000 0.871 31 I N 6.143 126.767 120.570 0.090 0.000 2.313 31 I HA 0.103 4.272 4.170 -0.001 0.000 0.286 31 I C 1.046 177.291 176.117 0.213 0.000 1.091 31 I CA -0.239 61.097 61.300 0.060 0.000 1.216 31 I CB -1.302 36.584 38.000 -0.190 0.000 1.434 31 I HN 0.532 nan 8.210 nan 0.000 0.487 32 Y N 5.699 126.014 120.300 0.025 0.000 2.836 32 Y HA -0.443 4.107 4.550 -0.001 0.000 0.470 32 Y C 1.120 177.052 175.900 0.053 0.000 1.158 32 Y CA 2.031 60.150 58.100 0.031 0.000 2.671 32 Y CB -0.915 37.560 38.460 0.024 0.000 1.183 32 Y HN 0.669 nan 8.280 nan 0.000 0.621 33 D N 2.145 122.233 120.400 -0.520 0.000 2.363 33 D HA 0.212 4.852 4.640 -0.001 0.000 0.214 33 D C -0.230 176.011 176.300 -0.098 0.000 1.093 33 D CA 0.371 54.103 54.000 -0.446 0.000 0.837 33 D CB 0.016 40.433 40.800 -0.639 0.000 0.948 33 D HN 0.506 nan 8.370 nan 0.000 0.507 34 K N 0.490 120.883 120.400 -0.011 0.000 2.426 34 K HA 0.487 4.807 4.320 -0.001 0.000 0.251 34 K C -2.944 173.605 176.600 -0.084 0.000 0.941 34 K CA -2.214 54.007 56.287 -0.111 0.000 0.808 34 K CB 2.413 34.880 32.500 -0.054 0.000 1.265 34 K HN -0.202 nan 8.250 nan 0.000 0.432 35 P HA 0.011 nan 4.420 nan 0.000 0.268 35 P C 0.500 177.881 177.300 0.134 0.000 1.205 35 P CA -0.000 63.037 63.100 -0.104 0.000 0.771 35 P CB 0.518 32.112 31.700 -0.176 0.000 0.858 36 M N 3.769 123.493 119.600 0.205 0.000 2.192 36 M HA -0.199 4.281 4.480 -0.001 0.000 0.259 36 M C 1.517 178.057 176.300 0.399 0.000 1.071 36 M CA 1.927 57.401 55.300 0.290 0.000 1.082 36 M CB -0.389 32.301 32.600 0.151 0.000 1.373 36 M HN 0.346 nan 8.290 nan 0.000 0.408 37 I N -0.419 120.360 120.570 0.348 0.000 2.676 37 I HA -0.278 3.891 4.170 -0.001 0.000 0.259 37 I C 1.430 177.785 176.117 0.396 0.000 1.194 37 I CA 0.807 62.306 61.300 0.332 0.000 1.473 37 I CB -0.179 38.002 38.000 0.302 0.000 1.096 37 I HN 0.269 nan 8.210 nan 0.000 0.443 38 Y N 0.511 120.911 120.300 0.167 0.000 2.193 38 Y HA -0.290 4.259 4.550 -0.001 0.000 0.285 38 Y C 2.209 178.059 175.900 -0.083 0.000 1.166 38 Y CA 1.387 59.482 58.100 -0.009 0.000 1.181 38 Y CB -1.304 37.054 38.460 -0.170 0.000 0.976 38 Y HN 0.266 nan 8.280 nan 0.000 0.520 39 Y N -0.193 120.257 120.300 0.250 0.000 2.109 39 Y HA -0.135 4.415 4.550 -0.001 0.000 0.285 39 Y C 0.037 176.038 175.900 0.170 0.000 1.131 39 Y CA 1.367 59.578 58.100 0.186 0.000 1.121 39 Y CB -2.180 36.379 38.460 0.165 0.000 0.987 39 Y HN 0.058 nan 8.280 nan 0.000 0.495 40 P HA -0.163 nan 4.420 nan 0.000 0.218 40 P C 1.819 179.196 177.300 0.129 0.000 1.149 40 P CA 1.213 64.450 63.100 0.227 0.000 0.817 40 P CB -0.010 31.800 31.700 0.183 0.000 0.785 41 L N 0.478 121.771 121.223 0.116 0.000 2.012 41 L HA -0.124 4.215 4.340 -0.001 0.000 0.210 41 L C 2.381 179.271 176.870 0.034 0.000 1.073 41 L CA 2.097 56.976 54.840 0.066 0.000 0.748 41 L CB -1.551 40.558 42.059 0.082 0.000 0.891 41 L HN -0.138 nan 8.230 nan 0.000 0.431 42 S N -1.095 114.607 115.700 0.004 0.000 2.382 42 S HA -0.191 4.278 4.470 -0.001 0.000 0.228 42 S C 1.783 176.398 174.600 0.026 0.000 1.027 42 S CA 1.623 59.806 58.200 -0.028 0.000 0.991 42 S CB -0.615 62.543 63.200 -0.070 0.000 0.823 42 S HN 0.616 nan 8.310 nan 0.000 0.469 43 T N 2.983 117.577 114.554 0.067 0.000 2.720 43 T HA -0.037 4.313 4.350 -0.001 0.000 0.268 43 T C 1.706 176.408 174.700 0.003 0.000 1.037 43 T CA 1.049 63.169 62.100 0.035 0.000 1.144 43 T CB -0.433 68.455 68.868 0.033 0.000 0.864 43 T HN 0.275 nan 8.240 nan 0.000 0.444 44 L N 0.110 121.341 121.223 0.014 0.000 2.027 44 L HA -0.060 4.279 4.340 -0.001 0.000 0.206 44 L C 2.722 179.644 176.870 0.086 0.000 1.074 44 L CA 1.326 56.182 54.840 0.026 0.000 0.745 44 L CB -0.571 41.496 42.059 0.012 0.000 0.898 44 L HN 0.321 nan 8.230 nan 0.000 0.433 45 M N -0.417 119.244 119.600 0.103 0.000 2.106 45 M HA -0.262 4.218 4.480 -0.001 0.000 0.259 45 M C 2.206 178.600 176.300 0.156 0.000 1.068 45 M CA 1.793 57.210 55.300 0.194 0.000 1.100 45 M CB -0.463 32.242 32.600 0.176 0.000 1.351 45 M HN 0.232 nan 8.290 nan 0.000 0.404 46 L N -0.419 120.842 121.223 0.064 0.000 2.362 46 L HA -0.080 4.259 4.340 -0.001 0.000 0.219 46 L C 2.248 179.148 176.870 0.050 0.000 1.134 46 L CA 0.389 55.243 54.840 0.023 0.000 0.807 46 L CB -0.490 41.565 42.059 -0.007 0.000 0.927 46 L HN 0.276 nan 8.230 nan 0.000 0.447 47 A N -0.942 121.934 122.820 0.094 0.000 2.345 47 A HA 0.414 4.733 4.320 -0.001 0.000 0.225 47 A C 1.634 179.301 177.584 0.139 0.000 1.243 47 A CA 0.556 52.664 52.037 0.118 0.000 0.875 47 A CB -0.049 19.083 19.000 0.219 0.000 0.929 47 A HN 0.439 nan 8.150 nan 0.000 0.502 48 G N -0.540 108.364 108.800 0.173 0.000 2.157 48 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.248 48 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.248 48 G C 0.106 175.095 174.900 0.149 0.000 0.979 48 G CA 0.182 45.408 45.100 0.211 0.000 0.650 48 G HN 0.465 nan 8.290 nan 0.000 0.529 49 I N 0.657 121.309 120.570 0.137 0.000 2.452 49 I HA 0.302 4.471 4.170 -0.001 0.000 0.287 49 I C 1.589 177.728 176.117 0.036 0.000 1.079 49 I CA -0.148 61.203 61.300 0.085 0.000 1.387 49 I CB 0.881 38.937 38.000 0.094 0.000 1.404 49 I HN 0.072 nan 8.210 nan 0.000 0.522 50 R N 3.180 123.657 120.500 -0.038 0.000 2.419 50 R HA 0.174 4.513 4.340 -0.001 0.000 0.235 50 R C -0.546 175.734 176.300 -0.034 0.000 0.899 50 R CA -0.059 55.968 56.100 -0.121 0.000 1.048 50 R CB 0.687 30.803 30.300 -0.307 0.000 1.182 50 R HN 0.592 nan 8.270 nan 0.000 0.544 51 D N 1.463 121.883 120.400 0.032 0.000 2.414 51 D HA 0.368 5.007 4.640 -0.001 0.000 0.232 51 D C -0.504 175.959 176.300 0.272 0.000 1.070 51 D CA -0.011 54.062 54.000 0.122 0.000 0.839 51 D CB 1.844 42.688 40.800 0.072 0.000 1.079 51 D HN 0.000 nan 8.370 nan 0.000 0.521 52 I N 2.459 123.128 120.570 0.165 0.000 2.499 52 I HA 0.196 4.366 4.170 -0.001 0.000 0.288 52 I C -0.788 175.123 176.117 -0.344 0.000 1.048 52 I CA -1.021 60.269 61.300 -0.016 0.000 1.062 52 I CB 2.497 40.466 38.000 -0.052 0.000 1.238 52 I HN 0.065 nan 8.210 nan 0.000 0.426 53 L N 8.018 128.790 121.223 -0.752 0.000 2.264 53 L HA 0.561 4.901 4.340 -0.001 0.000 0.289 53 L C -0.765 175.771 176.870 -0.556 0.000 1.044 53 L CA 0.103 54.403 54.840 -0.900 0.000 0.807 53 L CB 0.829 42.004 42.059 -1.475 0.000 1.192 53 L HN 0.406 nan 8.230 nan 0.000 0.425 54 I N 6.909 127.159 120.570 -0.533 0.000 2.307 54 I HA 0.308 4.478 4.170 -0.001 0.000 0.289 54 I C -0.362 175.599 176.117 -0.260 0.000 1.021 54 I CA -0.291 60.761 61.300 -0.413 0.000 1.224 54 I CB 0.833 38.526 38.000 -0.512 0.000 1.376 54 I HN 0.525 nan 8.210 nan 0.000 0.470 55 I N 5.702 126.147 120.570 -0.208 0.000 2.315 55 I HA 0.335 4.504 4.170 -0.001 0.000 0.291 55 I C 0.394 176.471 176.117 -0.066 0.000 1.006 55 I CA 0.279 61.510 61.300 -0.116 0.000 1.265 55 I CB 1.472 39.396 38.000 -0.126 0.000 1.387 55 I HN 0.544 nan 8.210 nan 0.000 0.475 56 S N 3.346 119.058 115.700 0.020 0.000 2.880 56 S HA 0.558 5.027 4.470 -0.001 0.000 0.308 56 S C -0.341 174.326 174.600 0.111 0.000 1.195 56 S CA -0.482 57.773 58.200 0.092 0.000 0.866 56 S CB 1.615 64.944 63.200 0.214 0.000 1.254 56 S HN 0.709 nan 8.310 nan 0.000 0.571 57 T N 0.513 115.155 114.554 0.147 0.000 2.849 57 T HA 0.467 4.816 4.350 -0.001 0.000 0.284 57 T C -2.146 172.609 174.700 0.091 0.000 1.004 57 T CA -1.187 60.974 62.100 0.102 0.000 1.021 57 T CB 0.562 69.488 68.868 0.097 0.000 1.013 57 T HN 0.306 nan 8.240 nan 0.000 0.527 58 P HA -0.129 nan 4.420 nan 0.000 0.215 58 P C 1.700 179.019 177.300 0.032 0.000 1.153 58 P CA 1.089 64.214 63.100 0.041 0.000 0.853 58 P CB 0.050 31.768 31.700 0.029 0.000 0.788 59 Q N -0.654 119.165 119.800 0.030 0.000 2.172 59 Q HA -0.148 4.191 4.340 -0.001 0.000 0.200 59 Q C 1.170 177.163 176.000 -0.010 0.000 0.964 59 Q CA 1.390 57.198 55.803 0.008 0.000 0.855 59 Q CB -0.218 28.526 28.738 0.010 0.000 0.918 59 Q HN 0.190 nan 8.270 nan 0.000 0.444 60 D N -0.694 119.717 120.400 0.019 0.000 2.324 60 D HA -0.015 4.624 4.640 -0.001 0.000 0.212 60 D C 1.682 177.984 176.300 0.004 0.000 0.984 60 D CA 0.825 54.795 54.000 -0.049 0.000 0.885 60 D CB 0.027 40.832 40.800 0.010 0.000 0.996 60 D HN 0.179 nan 8.370 nan 0.000 0.505 61 T N 2.039 116.704 114.554 0.184 0.000 2.649 61 T HA -0.153 4.196 4.350 -0.001 0.000 0.268 61 T C -0.915 173.809 174.700 0.041 0.000 1.036 61 T CA 1.447 63.695 62.100 0.248 0.000 1.157 61 T CB -1.064 67.898 68.868 0.157 0.000 0.861 61 T HN 0.169 nan 8.240 nan 0.000 0.445 62 P HA -0.029 nan 4.420 nan 0.000 0.217 62 P C 1.645 178.869 177.300 -0.126 0.000 1.150 62 P CA 0.930 63.966 63.100 -0.108 0.000 0.832 62 P CB 0.005 31.656 31.700 -0.081 0.000 0.787 63 R N -1.163 119.237 120.500 -0.167 0.000 2.081 63 R HA -0.034 4.305 4.340 -0.001 0.000 0.235 63 R C 2.314 178.481 176.300 -0.221 0.000 1.131 63 R CA 1.334 57.291 56.100 -0.239 0.000 0.960 63 R CB -1.554 28.536 30.300 -0.351 0.000 0.856 63 R HN 0.329 nan 8.270 nan 0.000 0.436 64 F N 1.484 121.434 119.950 0.000 0.000 2.171 64 F HA -0.183 4.344 4.527 -0.001 0.000 0.300 64 F C 2.674 178.474 175.800 -0.000 0.000 1.090 64 F CA 1.141 59.184 58.000 0.071 0.000 1.293 64 F CB -0.224 38.894 39.000 0.196 0.000 1.013 64 F HN 0.095 nan 8.300 nan 0.000 0.486 65 Q N -0.039 119.714 119.800 -0.078 0.000 2.079 65 Q HA -0.270 4.070 4.340 -0.001 0.000 0.200 65 Q C 2.242 178.184 176.000 -0.097 0.000 0.974 65 Q CA 1.558 57.191 55.803 -0.283 0.000 0.840 65 Q CB -0.394 28.034 28.738 -0.518 0.000 0.898 65 Q HN 0.507 nan 8.270 nan 0.000 0.430 66 Q N 0.637 120.388 119.800 -0.082 0.000 2.135 66 Q HA -0.215 4.124 4.340 -0.001 0.000 0.204 66 Q C 2.047 178.037 176.000 -0.016 0.000 0.981 66 Q CA 1.206 56.975 55.803 -0.056 0.000 0.856 66 Q CB -0.015 28.684 28.738 -0.066 0.000 0.902 66 Q HN 0.339 nan 8.270 nan 0.000 0.425 67 L N -0.271 120.972 121.223 0.033 0.000 2.068 67 L HA -0.022 4.317 4.340 -0.001 0.000 0.204 67 L C 1.771 178.706 176.870 0.109 0.000 1.076 67 L CA 1.585 56.483 54.840 0.095 0.000 0.753 67 L CB -0.087 42.074 42.059 0.170 0.000 0.910 67 L HN 0.281 nan 8.230 nan 0.000 0.439 68 L N -1.280 120.021 121.223 0.131 0.000 2.470 68 L HA 0.412 4.751 4.340 -0.001 0.000 0.219 68 L C 1.541 178.373 176.870 -0.064 0.000 1.071 68 L CA 0.266 55.138 54.840 0.052 0.000 0.850 68 L CB -0.657 41.542 42.059 0.233 0.000 1.040 68 L HN 0.488 nan 8.230 nan 0.000 0.475 69 G N 2.095 110.902 108.800 0.011 0.000 2.566 69 G HA2 -0.411 3.549 3.960 -0.001 0.000 0.280 69 G HA3 -0.411 3.549 3.960 -0.001 0.000 0.280 69 G C 0.159 175.118 174.900 0.098 0.000 1.225 69 G CA 0.524 45.618 45.100 -0.010 0.000 0.966 69 G HN 0.510 nan 8.290 nan 0.000 0.560 70 D N 0.238 120.656 120.400 0.029 0.000 2.349 70 D HA 0.416 5.056 4.640 -0.001 0.000 0.214 70 D C 1.807 178.099 176.300 -0.013 0.000 1.063 70 D CA 1.169 55.207 54.000 0.062 0.000 0.847 70 D CB -0.162 40.664 40.800 0.043 0.000 0.933 70 D HN 2.174 nan 8.370 nan 0.000 0.513 71 G N 0.433 109.168 108.800 -0.108 0.000 2.184 71 G HA2 -0.389 3.571 3.960 -0.001 0.000 0.264 71 G HA3 -0.389 3.571 3.960 -0.001 0.000 0.264 71 G C 1.303 176.135 174.900 -0.113 0.000 0.975 71 G CA 0.907 45.909 45.100 -0.164 0.000 0.642 71 G HN 0.643 nan 8.290 nan 0.000 0.536 72 S N 0.495 116.139 115.700 -0.093 0.000 2.419 72 S HA -0.180 4.289 4.470 -0.001 0.000 0.233 72 S C 2.168 176.745 174.600 -0.039 0.000 1.016 72 S CA 1.671 59.847 58.200 -0.040 0.000 0.974 72 S CB -0.297 62.886 63.200 -0.029 0.000 0.786 72 S HN 0.958 nan 8.310 nan 0.000 0.492 73 Q N 0.075 119.780 119.800 -0.159 0.000 2.297 73 Q HA -0.131 4.208 4.340 -0.001 0.000 0.208 73 Q C 0.664 176.701 176.000 0.062 0.000 0.981 73 Q CA 1.089 56.806 55.803 -0.144 0.000 0.876 73 Q CB -0.520 28.020 28.738 -0.330 0.000 0.921 73 Q HN 0.821 nan 8.270 nan 0.000 0.446 74 W N 0.032 121.376 121.300 0.072 0.000 3.005 74 W HA 0.499 5.159 4.660 -0.001 0.000 0.374 74 W C 0.663 177.281 176.519 0.165 0.000 1.076 74 W CA -0.220 57.194 57.345 0.115 0.000 1.794 74 W CB 0.051 29.564 29.460 0.088 0.000 1.113 74 W HN 0.370 nan 8.180 nan 0.000 0.584 75 G N 1.458 110.413 108.800 0.260 0.000 2.182 75 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.248 75 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.248 75 G C -0.267 174.630 174.900 -0.005 0.000 1.042 75 G CA 0.093 45.276 45.100 0.139 0.000 0.775 75 G HN 0.167 nan 8.290 nan 0.000 0.501 76 L N -1.007 120.244 121.223 0.047 0.000 2.303 76 L HA 0.682 5.022 4.340 -0.001 0.000 0.266 76 L C 0.003 176.870 176.870 -0.004 0.000 1.011 76 L CA -1.434 53.407 54.840 0.001 0.000 0.818 76 L CB 1.858 43.974 42.059 0.094 0.000 1.326 76 L HN 0.085 nan 8.230 nan 0.000 0.435 77 N N 1.536 120.232 118.700 -0.006 0.000 2.518 77 N HA 0.482 5.221 4.740 -0.001 0.000 0.254 77 N C -1.579 173.935 175.510 0.008 0.000 0.979 77 N CA -0.272 52.785 53.050 0.010 0.000 0.930 77 N CB 0.682 39.181 38.487 0.021 0.000 1.152 77 N HN 0.476 nan 8.380 nan 0.000 0.505 78 L N 2.444 123.653 121.223 -0.022 0.000 2.296 78 L HA 0.498 4.838 4.340 -0.001 0.000 0.286 78 L C 0.226 176.998 176.870 -0.164 0.000 1.023 78 L CA -0.656 54.103 54.840 -0.135 0.000 0.812 78 L CB 1.619 43.590 42.059 -0.147 0.000 1.223 78 L HN 0.378 nan 8.230 nan 0.000 0.421 79 Q N 2.011 121.622 119.800 -0.316 0.000 2.399 79 Q HA 0.596 4.935 4.340 -0.001 0.000 0.276 79 Q C -1.767 173.939 176.000 -0.491 0.000 1.098 79 Q CA -0.840 54.841 55.803 -0.203 0.000 0.827 79 Q CB 3.002 31.701 28.738 -0.065 0.000 1.386 79 Q HN 0.360 nan 8.270 nan 0.000 0.443 80 Y N -0.146 120.113 120.300 -0.067 0.000 2.477 80 Y HA 0.501 5.051 4.550 -0.001 0.000 0.347 80 Y C -0.491 175.374 175.900 -0.059 0.000 0.981 80 Y CA -0.855 57.204 58.100 -0.067 0.000 1.033 80 Y CB 2.018 40.467 38.460 -0.017 0.000 1.245 80 Y HN 0.206 nan 8.280 nan 0.000 0.455 81 K N 2.233 122.674 120.400 0.069 0.000 2.535 81 K HA 0.518 4.837 4.320 -0.001 0.000 0.250 81 K C -1.568 175.058 176.600 0.043 0.000 0.948 81 K CA -0.793 55.514 56.287 0.033 0.000 0.796 81 K CB 2.861 35.344 32.500 -0.029 0.000 1.216 81 K HN 0.388 nan 8.250 nan 0.000 0.432 82 V N 3.436 123.380 119.914 0.050 0.000 2.546 82 V HA 0.120 4.240 4.120 -0.001 0.000 0.284 82 V C 0.102 176.212 176.094 0.027 0.000 1.050 82 V CA -0.227 62.101 62.300 0.047 0.000 0.981 82 V CB 1.135 32.986 31.823 0.046 0.000 0.990 82 V HN 0.802 nan 8.190 nan 0.000 0.474 83 D N 5.337 125.752 120.400 0.025 0.000 2.481 83 D HA 0.366 5.005 4.640 -0.001 0.000 0.244 83 D C -2.645 173.669 176.300 0.023 0.000 1.057 83 D CA -2.200 51.810 54.000 0.016 0.000 0.848 83 D CB 2.566 43.367 40.800 0.002 0.000 1.388 83 D HN 0.216 nan 8.370 nan 0.000 0.475 84 P HA 0.052 nan 4.420 nan 0.000 0.259 84 P C -0.159 177.156 177.300 0.024 0.000 1.307 84 P CA 0.017 63.131 63.100 0.023 0.000 0.768 84 P CB -0.130 31.581 31.700 0.019 0.000 1.199 85 S N -1.366 114.348 115.700 0.024 0.000 3.549 85 S HA -0.128 4.341 4.470 -0.001 0.000 0.366 85 S C -1.902 172.711 174.600 0.021 0.000 1.012 85 S CA -0.017 58.198 58.200 0.024 0.000 1.141 85 S CB -1.906 61.314 63.200 0.033 0.000 0.910 85 S HN 0.366 nan 8.310 nan 0.000 0.471 86 P HA 0.291 nan 4.420 nan 0.000 0.276 86 P C 0.051 177.360 177.300 0.016 0.000 1.235 86 P CA -0.427 62.683 63.100 0.017 0.000 0.772 86 P CB 0.432 32.141 31.700 0.014 0.000 0.871 87 D N 2.102 122.513 120.400 0.019 0.000 2.629 87 D HA 0.248 4.887 4.640 -0.001 0.000 0.228 87 D C 0.965 177.277 176.300 0.019 0.000 1.127 87 D CA 1.772 55.784 54.000 0.021 0.000 0.855 87 D CB 0.042 40.856 40.800 0.023 0.000 1.180 87 D HN 0.650 nan 8.370 nan 0.000 0.484 88 G N 1.667 110.478 108.800 0.019 0.000 3.084 88 G HA2 -0.097 3.863 3.960 -0.001 0.000 0.543 88 G HA3 -0.097 3.863 3.960 -0.001 0.000 0.543 88 G C 0.608 175.510 174.900 0.004 0.000 1.239 88 G CA -0.757 44.354 45.100 0.017 0.000 1.190 88 G HN 0.395 nan 8.290 nan 0.000 0.549 89 L N 1.282 122.510 121.223 0.007 0.000 2.217 89 L HA 0.012 4.351 4.340 -0.001 0.000 0.211 89 L C 2.949 179.785 176.870 -0.058 0.000 1.107 89 L CA 1.722 56.551 54.840 -0.019 0.000 0.783 89 L CB -0.417 41.648 42.059 0.010 0.000 0.919 89 L HN 0.781 nan 8.230 nan 0.000 0.442 90 A N -0.565 122.259 122.820 0.006 0.000 2.172 90 A HA -0.210 4.109 4.320 -0.001 0.000 0.216 90 A C 2.132 179.754 177.584 0.063 0.000 1.154 90 A CA 0.803 52.894 52.037 0.090 0.000 0.701 90 A CB -0.466 18.614 19.000 0.133 0.000 0.789 90 A HN 0.458 nan 8.150 nan 0.000 0.465 91 Q N -0.541 119.254 119.800 -0.010 0.000 2.500 91 Q HA -0.044 4.295 4.340 -0.001 0.000 0.213 91 Q C 1.901 177.847 176.000 -0.089 0.000 0.974 91 Q CA 0.731 56.524 55.803 -0.017 0.000 0.918 91 Q CB -0.269 28.460 28.738 -0.015 0.000 0.980 91 Q HN 0.691 nan 8.270 nan 0.000 0.505 92 A N -0.034 122.637 122.820 -0.248 0.000 1.898 92 A HA -0.144 4.175 4.320 -0.001 0.000 0.216 92 A C 1.447 178.804 177.584 -0.379 0.000 1.181 92 A CA 0.983 52.782 52.037 -0.397 0.000 0.620 92 A CB -0.681 17.943 19.000 -0.627 0.000 0.819 92 A HN 0.504 nan 8.150 nan 0.000 0.442 93 F N -0.326 119.614 119.950 -0.016 0.000 2.407 93 F HA 0.053 4.579 4.527 -0.001 0.000 0.299 93 F C 1.938 177.739 175.800 0.002 0.000 1.097 93 F CA 0.572 58.569 58.000 -0.005 0.000 1.422 93 F CB -0.280 38.691 39.000 -0.047 0.000 1.067 93 F HN 0.134 nan 8.300 nan 0.000 0.539 94 I N -0.088 120.554 120.570 0.120 0.000 2.296 94 I HA -0.191 3.978 4.170 -0.001 0.000 0.242 94 I C 2.187 178.329 176.117 0.042 0.000 1.087 94 I CA 1.020 62.364 61.300 0.074 0.000 1.393 94 I CB -0.372 37.659 38.000 0.053 0.000 1.093 94 I HN 0.009 nan 8.210 nan 0.000 0.421 95 I N 0.945 121.519 120.570 0.007 0.000 2.423 95 I HA -0.206 3.963 4.170 -0.001 0.000 0.254 95 I C 1.909 178.031 176.117 0.009 0.000 1.151 95 I CA 1.522 62.819 61.300 -0.006 0.000 1.421 95 I CB -0.560 37.416 38.000 -0.040 0.000 1.079 95 I HN 0.285 nan 8.210 nan 0.000 0.431 96 G N -0.225 108.592 108.800 0.029 0.000 3.690 96 G HA2 0.046 4.005 3.960 -0.001 0.000 0.283 96 G HA3 0.046 4.005 3.960 -0.001 0.000 0.283 96 G C 1.101 176.110 174.900 0.182 0.000 1.057 96 G CA -0.222 44.936 45.100 0.098 0.000 0.821 96 G HN 0.359 nan 8.290 nan 0.000 0.526 97 E N 0.731 121.002 120.200 0.119 0.000 2.058 97 E HA -0.210 4.140 4.350 -0.001 0.000 0.194 97 E C 1.934 178.571 176.600 0.061 0.000 0.997 97 E CA 1.485 57.942 56.400 0.094 0.000 0.801 97 E CB -0.064 29.672 29.700 0.060 0.000 0.746 97 E HN 0.574 nan 8.360 nan 0.000 0.450 98 E N -0.348 119.891 120.200 0.064 0.000 2.031 98 E HA -0.232 4.117 4.350 -0.001 0.000 0.193 98 E C 1.987 178.618 176.600 0.051 0.000 0.994 98 E CA 1.372 57.794 56.400 0.037 0.000 0.800 98 E CB -0.392 29.337 29.700 0.049 0.000 0.752 98 E HN 0.397 nan 8.360 nan 0.000 0.447 99 F N 1.290 121.227 119.950 -0.022 0.000 2.120 99 F HA -0.215 4.311 4.527 -0.001 0.000 0.300 99 F C 1.919 177.708 175.800 -0.017 0.000 1.095 99 F CA 1.740 59.727 58.000 -0.022 0.000 1.249 99 F CB -0.196 38.790 39.000 -0.024 0.000 0.995 99 F HN 0.035 nan 8.300 nan 0.000 0.480 100 I N 0.042 120.577 120.570 -0.057 0.000 2.202 100 I HA -0.063 4.106 4.170 -0.001 0.000 0.242 100 I C 2.249 178.251 176.117 -0.192 0.000 1.091 100 I CA 0.978 62.189 61.300 -0.148 0.000 1.368 100 I CB -1.306 36.758 38.000 0.107 0.000 1.058 100 I HN 0.494 nan 8.210 nan 0.000 0.410 101 G N 1.049 109.745 108.800 -0.173 0.000 2.629 101 G HA2 -0.348 3.611 3.960 -0.001 0.000 0.313 101 G HA3 -0.348 3.611 3.960 -0.001 0.000 0.313 101 G C 0.676 175.391 174.900 -0.309 0.000 1.217 101 G CA 0.660 45.571 45.100 -0.315 0.000 0.994 101 G HN 0.444 nan 8.290 nan 0.000 0.549 102 H N 2.307 121.358 119.070 -0.031 0.000 2.586 102 H HA 0.264 4.819 4.556 -0.001 0.000 0.273 102 H C 0.431 175.754 175.328 -0.009 0.000 0.997 102 H CA 0.500 56.540 56.048 -0.013 0.000 1.177 102 H CB 0.161 29.914 29.762 -0.014 0.000 1.471 102 H HN 0.432 nan 8.280 nan 0.000 0.538 103 D N 1.336 121.765 120.400 0.049 0.000 2.348 103 D HA 0.043 4.682 4.640 -0.001 0.000 0.249 103 D C 0.186 176.524 176.300 0.063 0.000 1.110 103 D CA -0.255 53.766 54.000 0.035 0.000 0.967 103 D CB 1.400 42.181 40.800 -0.031 0.000 1.139 103 D HN 0.076 nan 8.370 nan 0.000 0.466 104 D N -0.049 120.400 120.400 0.081 0.000 2.363 104 D HA 0.140 4.779 4.640 -0.001 0.000 0.240 104 D C -0.236 176.150 176.300 0.143 0.000 1.236 104 D CA 0.256 54.331 54.000 0.125 0.000 0.927 104 D CB 0.891 41.769 40.800 0.130 0.000 1.150 104 D HN 0.145 nan 8.370 nan 0.000 0.458 105 C N 0.533 119.956 119.300 0.206 0.000 2.891 105 C HA 0.659 5.119 4.460 -0.001 0.000 0.342 105 C C -0.674 174.432 174.990 0.195 0.000 1.126 105 C CA -0.384 58.773 59.018 0.232 0.000 1.322 105 C CB 0.591 28.527 27.740 0.327 0.000 1.763 105 C HN 0.646 nan 8.230 nan 0.000 0.491 106 A N 3.990 126.829 122.820 0.032 0.000 2.295 106 A HA 0.866 5.185 4.320 -0.001 0.000 0.318 106 A C -1.191 176.347 177.584 -0.078 0.000 1.134 106 A CA -0.435 51.428 52.037 -0.292 0.000 0.827 106 A CB 1.093 19.652 19.000 -0.735 0.000 1.136 106 A HN 1.181 nan 8.150 nan 0.000 0.493 107 L N 2.272 123.456 121.223 -0.065 0.000 2.410 107 L HA 0.768 5.107 4.340 -0.001 0.000 0.270 107 L C -1.195 175.719 176.870 0.073 0.000 0.983 107 L CA -0.508 54.382 54.840 0.082 0.000 0.822 107 L CB 1.883 44.113 42.059 0.284 0.000 1.285 107 L HN 0.686 nan 8.230 nan 0.000 0.409 108 V N 5.956 125.887 119.914 0.030 0.000 2.760 108 V HA 0.541 4.660 4.120 -0.001 0.000 0.309 108 V C -0.680 175.472 176.094 0.097 0.000 1.077 108 V CA -0.700 61.631 62.300 0.051 0.000 0.910 108 V CB 2.224 34.036 31.823 -0.018 0.000 1.008 108 V HN 0.751 nan 8.190 nan 0.000 0.424 109 L N 5.455 126.774 121.223 0.160 0.000 2.426 109 L HA 0.368 4.707 4.340 -0.001 0.000 0.271 109 L C 1.784 178.718 176.870 0.106 0.000 1.169 109 L CA 0.521 55.441 54.840 0.133 0.000 0.836 109 L CB 0.811 42.972 42.059 0.170 0.000 1.112 109 L HN 0.837 nan 8.230 nan 0.000 0.465 110 G N 0.980 109.818 108.800 0.064 0.000 2.559 110 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.216 110 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.216 110 G C 0.678 175.631 174.900 0.088 0.000 1.126 110 G CA 0.515 45.649 45.100 0.057 0.000 0.778 110 G HN 0.870 nan 8.290 nan 0.000 0.543 111 D N -1.118 119.325 120.400 0.071 0.000 2.462 111 D HA 0.040 4.679 4.640 -0.001 0.000 0.221 111 D C 0.107 176.395 176.300 -0.019 0.000 1.173 111 D CA -0.588 53.430 54.000 0.031 0.000 0.831 111 D CB -0.648 40.158 40.800 0.010 0.000 1.001 111 D HN 0.091 nan 8.370 nan 0.000 0.499 112 N N 0.785 119.510 118.700 0.041 0.000 2.426 112 N HA 0.337 5.077 4.740 -0.001 0.000 0.275 112 N C -0.654 174.823 175.510 -0.054 0.000 1.019 112 N CA -0.402 52.634 53.050 -0.023 0.000 0.941 112 N CB 1.575 40.156 38.487 0.157 0.000 1.123 112 N HN 0.075 nan 8.380 nan 0.000 0.486 113 I N 3.789 124.197 120.570 -0.270 0.000 2.411 113 I HA 0.322 4.491 4.170 -0.001 0.000 0.284 113 I C -0.964 175.060 176.117 -0.156 0.000 1.012 113 I CA -0.554 60.679 61.300 -0.111 0.000 1.119 113 I CB 0.677 38.543 38.000 -0.223 0.000 1.261 113 I HN 0.275 nan 8.210 nan 0.000 0.448 114 F N 5.972 126.062 119.950 0.232 0.000 2.450 114 F HA 0.518 5.044 4.527 -0.001 0.000 0.332 114 F C -0.413 175.592 175.800 0.341 0.000 1.093 114 F CA -0.767 57.382 58.000 0.248 0.000 1.003 114 F CB 1.459 40.537 39.000 0.130 0.000 1.151 114 F HN 0.295 nan 8.300 nan 0.000 0.474 115 Y N 0.931 121.468 120.300 0.396 0.000 2.433 115 Y HA 0.732 5.281 4.550 -0.001 0.000 0.337 115 Y C -0.646 175.441 175.900 0.312 0.000 1.026 115 Y CA -1.059 57.247 58.100 0.343 0.000 1.037 115 Y CB 2.264 40.964 38.460 0.400 0.000 1.245 115 Y HN 0.749 nan 8.280 nan 0.000 0.443 116 G N 4.489 112.976 108.800 -0.521 0.000 2.299 116 G HA2 0.051 4.011 3.960 -0.001 0.000 0.312 116 G HA3 0.051 4.011 3.960 -0.001 0.000 0.312 116 G C -0.575 174.035 174.900 -0.483 0.000 1.654 116 G CA -0.600 44.151 45.100 -0.581 0.000 0.912 116 G HN 0.859 nan 8.290 nan 0.000 0.667 117 H N 1.457 120.219 119.070 -0.512 0.000 2.353 117 H HA -0.092 4.463 4.556 -0.001 0.000 0.298 117 H C 1.006 176.220 175.328 -0.191 0.000 1.103 117 H CA 2.131 58.004 56.048 -0.293 0.000 1.293 117 H CB 0.425 30.067 29.762 -0.200 0.000 1.372 117 H HN 0.501 nan 8.280 nan 0.000 0.501 118 D N 0.379 120.769 120.400 -0.016 0.000 2.339 118 D HA -0.043 4.596 4.640 -0.001 0.000 0.217 118 D C 2.221 178.627 176.300 0.177 0.000 1.050 118 D CA -0.153 53.908 54.000 0.103 0.000 0.856 118 D CB 0.121 40.999 40.800 0.130 0.000 0.922 118 D HN 0.265 nan 8.370 nan 0.000 0.518 119 L N 1.795 123.134 121.223 0.192 0.000 2.013 119 L HA -0.125 4.214 4.340 -0.001 0.000 0.212 119 L C -0.882 176.056 176.870 0.113 0.000 1.073 119 L CA 2.232 57.238 54.840 0.277 0.000 0.753 119 L CB -1.261 40.928 42.059 0.218 0.000 0.890 119 L HN -0.044 nan 8.230 nan 0.000 0.432 120 P HA -0.204 nan 4.420 nan 0.000 0.216 120 P C 1.401 178.707 177.300 0.011 0.000 1.153 120 P CA 1.772 64.874 63.100 0.003 0.000 0.858 120 P CB -0.073 31.606 31.700 -0.035 0.000 0.789 121 K N -1.089 119.329 120.400 0.029 0.000 2.026 121 K HA -0.130 4.189 4.320 -0.001 0.000 0.208 121 K C 1.972 178.577 176.600 0.008 0.000 1.048 121 K CA 1.060 57.358 56.287 0.019 0.000 0.929 121 K CB -0.930 31.593 32.500 0.038 0.000 0.713 121 K HN 0.037 nan 8.250 nan 0.000 0.439 122 L N 1.205 122.464 121.223 0.059 0.000 2.042 122 L HA -0.160 4.180 4.340 -0.001 0.000 0.210 122 L C 2.233 179.107 176.870 0.007 0.000 1.076 122 L CA 1.736 56.605 54.840 0.048 0.000 0.749 122 L CB -0.436 41.733 42.059 0.183 0.000 0.893 122 L HN 0.248 nan 8.230 nan 0.000 0.432 123 M N -1.848 117.765 119.600 0.020 0.000 2.254 123 M HA -0.160 4.319 4.480 -0.001 0.000 0.265 123 M C 2.041 178.185 176.300 -0.260 0.000 1.066 123 M CA 0.989 56.202 55.300 -0.145 0.000 1.123 123 M CB -0.185 32.381 32.600 -0.057 0.000 1.388 123 M HN 0.133 nan 8.290 nan 0.000 0.425 124 E N 1.103 121.227 120.200 -0.127 0.000 2.031 124 E HA -0.145 4.205 4.350 -0.001 0.000 0.193 124 E C 1.908 178.418 176.600 -0.150 0.000 0.994 124 E CA 2.012 58.348 56.400 -0.108 0.000 0.800 124 E CB -0.213 29.454 29.700 -0.055 0.000 0.752 124 E HN 0.388 nan 8.360 nan 0.000 0.447 125 A N 0.709 123.438 122.820 -0.151 0.000 1.917 125 A HA -0.164 4.155 4.320 -0.001 0.000 0.219 125 A C 2.428 179.873 177.584 -0.231 0.000 1.182 125 A CA 2.477 54.415 52.037 -0.164 0.000 0.633 125 A CB -1.069 17.836 19.000 -0.158 0.000 0.819 125 A HN 0.382 nan 8.150 nan 0.000 0.448 126 A N -0.867 121.738 122.820 -0.360 0.000 1.930 126 A HA 0.071 4.390 4.320 -0.001 0.000 0.217 126 A C 2.202 179.545 177.584 -0.402 0.000 1.175 126 A CA 1.615 53.366 52.037 -0.477 0.000 0.627 126 A CB -0.763 17.750 19.000 -0.811 0.000 0.815 126 A HN 0.386 nan 8.150 nan 0.000 0.443 127 V N 1.029 120.705 119.914 -0.397 0.000 2.427 127 V HA -0.173 3.946 4.120 -0.001 0.000 0.248 127 V C 1.463 177.518 176.094 -0.065 0.000 1.051 127 V CA 1.835 64.055 62.300 -0.134 0.000 1.048 127 V CB -0.789 31.002 31.823 -0.055 0.000 0.666 127 V HN 0.535 nan 8.190 nan 0.000 0.456 128 N N 0.072 118.717 118.700 -0.092 0.000 2.434 128 N HA 0.041 4.780 4.740 -0.001 0.000 0.196 128 N C 0.660 176.136 175.510 -0.055 0.000 1.183 128 N CA 0.296 53.312 53.050 -0.057 0.000 0.849 128 N CB 0.016 38.469 38.487 -0.057 0.000 0.992 128 N HN 0.538 nan 8.380 nan 0.000 0.460 132 G N 0.646 109.552 108.800 0.176 0.000 2.568 132 G HA2 0.435 4.394 3.960 -0.001 0.000 0.222 132 G HA3 0.435 4.394 3.960 -0.001 0.000 0.222 132 G C -0.100 174.769 174.900 -0.052 0.000 1.321 132 G CA -0.089 45.138 45.100 0.212 0.000 0.893 132 G HN 2.311 nan 8.290 nan 0.000 0.569 133 A N -1.501 121.150 122.820 -0.283 0.000 2.454 133 A HA 0.941 5.260 4.320 -0.001 0.000 0.302 133 A C -0.175 177.265 177.584 -0.240 0.000 1.079 133 A CA 0.605 52.386 52.037 -0.427 0.000 0.731 133 A CB 1.946 20.419 19.000 -0.879 0.000 1.299 133 A HN 1.675 nan 8.150 nan 0.000 0.413 134 T N 1.476 115.912 114.554 -0.197 0.000 2.812 134 T HA 0.585 4.934 4.350 -0.001 0.000 0.282 134 T C -0.081 174.563 174.700 -0.093 0.000 0.990 134 T CA -0.381 61.608 62.100 -0.184 0.000 0.960 134 T CB 1.020 69.742 68.868 -0.244 0.000 0.948 134 T HN 1.321 nan 8.240 nan 0.000 0.438 135 V N 0.265 120.102 119.914 -0.129 0.000 2.850 135 V HA 0.817 4.937 4.120 -0.001 0.000 0.315 135 V C -1.056 174.910 176.094 -0.213 0.000 1.064 135 V CA -1.116 61.177 62.300 -0.011 0.000 0.979 135 V CB 1.088 32.961 31.823 0.082 0.000 1.039 135 V HN 0.674 nan 8.190 nan 0.000 0.452 136 F N 1.739 121.569 119.950 -0.201 0.000 2.411 136 F HA 0.814 5.341 4.527 -0.001 0.000 0.352 136 F C 0.634 176.329 175.800 -0.175 0.000 1.123 136 F CA -0.276 57.596 58.000 -0.214 0.000 1.044 136 F CB 1.581 40.409 39.000 -0.287 0.000 1.135 136 F HN 0.887 nan 8.300 nan 0.000 0.461 137 A N 3.732 126.566 122.820 0.022 0.000 2.324 137 A HA 0.684 5.004 4.320 -0.001 0.000 0.330 137 A C -2.022 175.666 177.584 0.173 0.000 1.165 137 A CA -0.554 51.569 52.037 0.143 0.000 0.813 137 A CB 0.711 19.935 19.000 0.374 0.000 1.197 137 A HN 0.692 nan 8.150 nan 0.000 0.484 138 Y N 1.900 122.156 120.300 -0.073 0.000 2.346 138 Y HA 0.348 4.898 4.550 -0.001 0.000 0.332 138 Y C -0.016 175.799 175.900 -0.141 0.000 0.985 138 Y CA -0.686 57.353 58.100 -0.102 0.000 1.112 138 Y CB 1.104 39.476 38.460 -0.146 0.000 1.170 138 Y HN 0.839 nan 8.280 nan 0.000 0.447 139 H N 5.808 124.372 119.070 -0.842 0.000 3.145 139 H HA 0.315 4.871 4.556 -0.001 0.000 0.288 139 H C -0.512 174.582 175.328 -0.389 0.000 0.969 139 H CA 0.785 56.335 56.048 -0.829 0.000 1.444 139 H CB -0.093 29.184 29.762 -0.808 0.000 1.500 139 H HN 0.592 nan 8.280 nan 0.000 0.552 140 V N 2.925 123.004 119.914 0.276 0.000 3.234 140 V HA 0.406 4.525 4.120 -0.001 0.000 0.317 140 V C 0.622 176.906 176.094 0.317 0.000 1.147 140 V CA -0.913 61.595 62.300 0.346 0.000 1.037 140 V CB 1.944 34.068 31.823 0.501 0.000 1.148 140 V HN 0.638 nan 8.190 nan 0.000 0.455 141 N N 0.456 119.277 118.700 0.202 0.000 2.227 141 N HA 0.129 4.869 4.740 -0.001 0.000 0.196 141 N C -0.222 175.345 175.510 0.096 0.000 1.142 141 N CA 0.680 53.809 53.050 0.132 0.000 0.887 141 N CB 0.215 38.741 38.487 0.065 0.000 1.022 141 N HN 0.938 nan 8.380 nan 0.000 0.500 142 D N -0.754 119.702 120.400 0.094 0.000 2.886 142 D HA 0.249 4.888 4.640 -0.001 0.000 0.355 142 D C -2.185 174.119 176.300 0.007 0.000 1.274 142 D CA -1.418 52.592 54.000 0.017 0.000 0.836 142 D CB 0.894 41.662 40.800 -0.054 0.000 1.109 142 D HN -0.083 nan 8.370 nan 0.000 0.488 143 P HA -0.223 nan 4.420 nan 0.000 0.218 143 P C 1.146 178.482 177.300 0.061 0.000 1.147 143 P CA 1.521 64.695 63.100 0.123 0.000 0.827 143 P CB 0.285 32.046 31.700 0.101 0.000 0.778 144 E N -0.323 119.879 120.200 0.004 0.000 2.209 144 E HA -0.175 4.174 4.350 -0.001 0.000 0.196 144 E C 1.640 178.212 176.600 -0.046 0.000 0.993 144 E CA 1.157 57.551 56.400 -0.009 0.000 0.819 144 E CB -1.112 28.578 29.700 -0.017 0.000 0.745 144 E HN 0.433 nan 8.360 nan 0.000 0.477 145 R N -0.537 119.861 120.500 -0.170 0.000 2.276 145 R HA 0.120 4.459 4.340 -0.001 0.000 0.196 145 R C 0.003 176.184 176.300 -0.199 0.000 0.961 145 R CA 0.325 56.256 56.100 -0.282 0.000 1.024 145 R CB 0.095 30.080 30.300 -0.526 0.000 0.940 145 R HN 0.165 nan 8.270 nan 0.000 0.480 146 Y N -0.011 120.361 120.300 0.120 0.000 2.562 146 Y HA 0.450 4.999 4.550 -0.001 0.000 0.343 146 Y C 0.867 176.852 175.900 0.141 0.000 1.025 146 Y CA -2.039 56.157 58.100 0.160 0.000 1.082 146 Y CB 0.749 39.343 38.460 0.222 0.000 1.264 146 Y HN -0.070 nan 8.280 nan 0.000 0.478 147 G N 1.091 110.097 108.800 0.343 0.000 2.313 147 G HA2 0.390 4.349 3.960 -0.001 0.000 0.250 147 G HA3 0.390 4.349 3.960 -0.001 0.000 0.250 147 G C -0.880 174.156 174.900 0.228 0.000 1.281 147 G CA -0.136 45.108 45.100 0.239 0.000 0.917 147 G HN 0.365 nan 8.290 nan 0.000 0.501 148 V N 3.164 123.186 119.914 0.180 0.000 2.483 148 V HA 0.530 4.649 4.120 -0.001 0.000 0.295 148 V C 0.083 176.255 176.094 0.129 0.000 1.035 148 V CA -0.832 61.563 62.300 0.160 0.000 0.896 148 V CB 1.648 33.547 31.823 0.127 0.000 0.986 148 V HN 0.577 nan 8.190 nan 0.000 0.447 149 V N 4.258 124.252 119.914 0.133 0.000 2.604 149 V HA 0.610 4.729 4.120 -0.001 0.000 0.305 149 V C -0.481 175.620 176.094 0.011 0.000 1.043 149 V CA -0.298 62.069 62.300 0.111 0.000 0.888 149 V CB 1.804 33.733 31.823 0.177 0.000 0.995 149 V HN 1.046 nan 8.190 nan 0.000 0.429 150 E N 6.194 126.371 120.200 -0.038 0.000 2.165 150 E HA 0.553 4.902 4.350 -0.001 0.000 0.266 150 E C -1.590 174.929 176.600 -0.134 0.000 0.889 150 E CA -0.619 55.660 56.400 -0.202 0.000 0.756 150 E CB 1.416 31.036 29.700 -0.133 0.000 1.131 150 E HN 0.623 nan 8.360 nan 0.000 0.411 151 F N 1.463 121.330 119.950 -0.139 0.000 2.598 151 F HA 0.587 5.114 4.527 -0.001 0.000 0.327 151 F C -0.043 175.684 175.800 -0.120 0.000 1.057 151 F CA -1.460 56.465 58.000 -0.125 0.000 0.957 151 F CB 0.442 39.351 39.000 -0.153 0.000 1.278 151 F HN 0.230 nan 8.300 nan 0.000 0.484 152 D N 0.056 120.599 120.400 0.240 0.000 2.447 152 D HA 0.088 4.727 4.640 -0.001 0.000 0.265 152 D C 0.818 177.221 176.300 0.171 0.000 1.250 152 D CA -0.078 53.997 54.000 0.126 0.000 1.046 152 D CB 1.111 41.946 40.800 0.058 0.000 1.095 152 D HN 0.821 nan 8.370 nan 0.000 0.555 153 Q N -0.252 119.592 119.800 0.073 0.000 2.137 153 Q HA -0.065 4.274 4.340 -0.001 0.000 0.198 153 Q C 1.447 177.444 176.000 -0.004 0.000 0.960 153 Q CA 0.841 56.673 55.803 0.048 0.000 0.847 153 Q CB 0.154 28.904 28.738 0.021 0.000 0.915 153 Q HN 0.320 nan 8.270 nan 0.000 0.448 154 K N -0.887 119.504 120.400 -0.016 0.000 2.360 154 K HA -0.056 4.263 4.320 -0.001 0.000 0.201 154 K C 0.983 177.525 176.600 -0.096 0.000 1.046 154 K CA 0.825 57.084 56.287 -0.047 0.000 0.945 154 K CB 0.152 32.632 32.500 -0.035 0.000 0.750 154 K HN 0.461 nan 8.250 nan 0.000 0.464 155 G N 1.571 110.301 108.800 -0.117 0.000 2.192 155 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.193 155 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.193 155 G C 0.173 174.954 174.900 -0.199 0.000 0.999 155 G CA 0.097 45.040 45.100 -0.261 0.000 0.659 155 G HN 0.345 nan 8.290 nan 0.000 0.503 156 T N -0.249 114.263 114.554 -0.070 0.000 2.817 156 T HA 0.752 5.102 4.350 -0.001 0.000 0.293 156 T C 0.658 175.387 174.700 0.048 0.000 0.964 156 T CA 0.454 62.540 62.100 -0.022 0.000 1.085 156 T CB 2.054 70.918 68.868 -0.006 0.000 0.921 156 T HN 1.674 nan 8.240 nan 0.000 0.502 157 A N 2.945 125.797 122.820 0.053 0.000 2.462 157 A HA 0.470 4.789 4.320 -0.001 0.000 0.243 157 A C 1.117 178.747 177.584 0.076 0.000 1.076 157 A CA -0.648 51.449 52.037 0.101 0.000 0.773 157 A CB 0.111 19.166 19.000 0.091 0.000 1.010 157 A HN 0.882 nan 8.150 nan 0.000 0.493 158 V N 1.311 121.265 119.914 0.067 0.000 3.048 158 V HA 0.193 4.312 4.120 -0.001 0.000 0.241 158 V C 1.004 177.117 176.094 0.031 0.000 1.129 158 V CA 1.475 63.796 62.300 0.035 0.000 1.128 158 V CB 0.290 32.117 31.823 0.007 0.000 0.849 158 V HN 0.888 nan 8.190 nan 0.000 0.475 159 S N -0.716 115.005 115.700 0.036 0.000 2.570 159 S HA 0.773 5.242 4.470 -0.001 0.000 0.270 159 S C -1.830 172.804 174.600 0.057 0.000 1.149 159 S CA -0.441 57.781 58.200 0.036 0.000 0.837 159 S CB 1.897 65.106 63.200 0.014 0.000 1.124 159 S HN 0.152 nan 8.310 nan 0.000 0.465 160 L N 2.749 124.010 121.223 0.063 0.000 2.620 160 L HA 0.462 4.801 4.340 -0.001 0.000 0.261 160 L C -1.248 175.670 176.870 0.079 0.000 0.978 160 L CA -0.108 54.782 54.840 0.084 0.000 0.897 160 L CB 1.709 43.827 42.059 0.099 0.000 1.207 160 L HN 0.697 nan 8.230 nan 0.000 0.425 161 E N 2.486 122.736 120.200 0.083 0.000 2.207 161 E HA 0.161 4.510 4.350 -0.001 0.000 0.250 161 E C -0.800 175.857 176.600 0.093 0.000 0.890 161 E CA -0.719 55.726 56.400 0.076 0.000 0.749 161 E CB 1.967 31.702 29.700 0.059 0.000 1.193 161 E HN 0.277 nan 8.360 nan 0.000 0.423 162 E N 4.249 124.506 120.200 0.094 0.000 2.037 162 E HA -0.079 4.270 4.350 -0.001 0.000 0.253 162 E C -0.917 175.740 176.600 0.095 0.000 1.265 162 E CA 0.324 56.789 56.400 0.108 0.000 0.972 162 E CB -0.419 29.340 29.700 0.099 0.000 1.054 162 E HN 0.347 nan 8.360 nan 0.000 0.432 163 K N 3.038 123.502 120.400 0.107 0.000 3.795 163 K HA -0.093 4.226 4.320 -0.001 0.000 0.287 163 K C -2.417 174.218 176.600 0.058 0.000 1.083 163 K CA 0.505 56.840 56.287 0.081 0.000 0.875 163 K CB -1.205 31.335 32.500 0.067 0.000 1.413 163 K HN 0.496 nan 8.250 nan 0.000 0.447 164 P HA 0.008 nan 4.420 nan 0.000 0.275 164 P C 0.939 178.257 177.300 0.030 0.000 1.276 164 P CA -0.050 63.077 63.100 0.044 0.000 0.782 164 P CB 0.581 32.310 31.700 0.047 0.000 0.851 165 L N 1.767 123.004 121.223 0.024 0.000 2.349 165 L HA -0.141 4.199 4.340 -0.001 0.000 0.220 165 L C 0.829 177.708 176.870 0.015 0.000 1.130 165 L CA 1.533 56.382 54.840 0.016 0.000 0.791 165 L CB -0.648 41.420 42.059 0.014 0.000 0.918 165 L HN 0.463 nan 8.230 nan 0.000 0.444 166 Q N -0.921 118.890 119.800 0.018 0.000 2.444 166 Q HA 0.342 4.681 4.340 -0.001 0.000 0.251 166 Q C -2.488 173.524 176.000 0.019 0.000 0.939 166 Q CA -1.584 54.228 55.803 0.016 0.000 0.740 166 Q CB 2.150 30.895 28.738 0.012 0.000 1.308 166 Q HN -0.129 nan 8.270 nan 0.000 0.461 167 P HA 0.091 nan 4.420 nan 0.000 0.275 167 P C -0.202 177.104 177.300 0.009 0.000 1.227 167 P CA -0.246 62.869 63.100 0.025 0.000 0.781 167 P CB 0.954 32.673 31.700 0.032 0.000 0.906 168 K N -0.054 120.347 120.400 0.002 0.000 2.358 168 K HA 0.265 4.584 4.320 -0.001 0.000 0.200 168 K C 0.480 177.048 176.600 -0.053 0.000 1.030 168 K CA 0.196 56.468 56.287 -0.024 0.000 1.097 168 K CB 0.673 33.156 32.500 -0.027 0.000 0.862 168 K HN 0.336 nan 8.250 nan 0.000 0.534 169 S N -0.142 115.540 115.700 -0.030 0.000 2.588 169 S HA 0.259 4.728 4.470 -0.001 0.000 0.269 169 S C -0.755 173.862 174.600 0.027 0.000 1.157 169 S CA -0.704 57.472 58.200 -0.041 0.000 0.824 169 S CB 1.152 64.287 63.200 -0.108 0.000 1.126 169 S HN 0.021 nan 8.310 nan 0.000 0.464 170 N N 0.645 119.368 118.700 0.038 0.000 2.336 170 N HA 0.153 4.893 4.740 -0.001 0.000 0.189 170 N C -1.159 174.292 175.510 -0.099 0.000 1.113 170 N CA 0.422 53.413 53.050 -0.098 0.000 0.858 170 N CB -0.023 38.160 38.487 -0.508 0.000 0.970 170 N HN 0.484 nan 8.380 nan 0.000 0.471 171 Y N 0.970 121.196 120.300 -0.125 0.000 2.367 171 Y HA 0.468 5.017 4.550 -0.001 0.000 0.342 171 Y C 0.519 176.468 175.900 0.082 0.000 0.979 171 Y CA -1.381 56.710 58.100 -0.016 0.000 1.161 171 Y CB 0.721 39.181 38.460 -0.001 0.000 1.155 171 Y HN -0.114 nan 8.280 nan 0.000 0.503 172 A N 3.248 126.191 122.820 0.206 0.000 2.340 172 A HA 0.600 4.919 4.320 -0.001 0.000 0.268 172 A C -0.504 177.109 177.584 0.049 0.000 1.100 172 A CA -0.637 51.512 52.037 0.187 0.000 0.803 172 A CB 0.341 19.463 19.000 0.203 0.000 1.043 172 A HN 0.539 nan 8.150 nan 0.000 0.488 173 V N 2.676 122.626 119.914 0.060 0.000 2.488 173 V HA 0.361 4.480 4.120 -0.001 0.000 0.277 173 V C 1.086 177.069 176.094 -0.184 0.000 1.046 173 V CA 0.212 62.515 62.300 0.005 0.000 0.986 173 V CB 0.735 32.645 31.823 0.146 0.000 0.989 173 V HN 1.108 nan 8.190 nan 0.000 0.475 174 T N 1.576 115.899 114.554 -0.385 0.000 2.862 174 T HA 0.456 4.805 4.350 -0.001 0.000 0.276 174 T C 1.004 175.498 174.700 -0.342 0.000 0.974 174 T CA -0.020 61.698 62.100 -0.636 0.000 0.966 174 T CB 1.497 69.802 68.868 -0.940 0.000 1.072 174 T HN 0.791 nan 8.240 nan 0.000 0.538 175 G N 0.093 108.854 108.800 -0.065 0.000 3.414 175 G HA2 0.420 4.380 3.960 -0.001 0.000 0.258 175 G HA3 0.420 4.380 3.960 -0.001 0.000 0.258 175 G C -0.405 174.396 174.900 -0.165 0.000 1.348 175 G CA -0.250 44.845 45.100 -0.008 0.000 1.319 175 G HN 0.624 nan 8.290 nan 0.000 0.555 176 L N 0.424 121.296 121.223 -0.585 0.000 2.404 176 L HA 0.712 5.051 4.340 -0.001 0.000 0.272 176 L C -1.741 174.714 176.870 -0.693 0.000 0.980 176 L CA -1.663 52.810 54.840 -0.613 0.000 0.836 176 L CB 1.111 42.586 42.059 -0.974 0.000 1.238 176 L HN 0.131 nan 8.230 nan 0.000 0.408 177 Y N 4.260 124.441 120.300 -0.199 0.000 2.477 177 Y HA 0.656 5.206 4.550 -0.001 0.000 0.347 177 Y C -1.011 174.557 175.900 -0.552 0.000 0.981 177 Y CA -0.858 57.093 58.100 -0.248 0.000 1.033 177 Y CB 1.833 40.135 38.460 -0.262 0.000 1.245 177 Y HN 0.367 nan 8.280 nan 0.000 0.455 178 F N 2.220 121.980 119.950 -0.317 0.000 2.449 178 F HA 0.551 5.077 4.527 -0.001 0.000 0.342 178 F C -0.919 174.554 175.800 -0.544 0.000 1.127 178 F CA -1.189 56.637 58.000 -0.291 0.000 0.975 178 F CB 0.936 39.881 39.000 -0.092 0.000 1.146 178 F HN 0.367 nan 8.300 nan 0.000 0.444 179 Y N 1.091 121.466 120.300 0.124 0.000 2.468 179 Y HA 0.371 4.920 4.550 -0.001 0.000 0.342 179 Y C 0.010 175.948 175.900 0.063 0.000 1.021 179 Y CA -1.418 56.676 58.100 -0.010 0.000 1.079 179 Y CB 1.348 39.765 38.460 -0.071 0.000 1.226 179 Y HN 0.555 nan 8.280 nan 0.000 0.460 180 D N -0.477 120.065 120.400 0.237 0.000 2.411 180 D HA -0.008 4.631 4.640 -0.001 0.000 0.251 180 D C 0.555 176.964 176.300 0.181 0.000 1.201 180 D CA -0.455 53.661 54.000 0.193 0.000 0.996 180 D CB 0.413 41.315 40.800 0.170 0.000 1.101 180 D HN 0.693 nan 8.370 nan 0.000 0.504 181 N N -0.819 117.959 118.700 0.129 0.000 2.272 181 N HA -0.233 4.506 4.740 -0.001 0.000 0.185 181 N C 1.360 176.908 175.510 0.062 0.000 1.014 181 N CA 1.059 54.167 53.050 0.097 0.000 0.870 181 N CB -0.015 38.529 38.487 0.095 0.000 0.975 181 N HN 0.494 nan 8.380 nan 0.000 0.433 182 S N -0.282 115.459 115.700 0.067 0.000 2.537 182 S HA -0.078 4.391 4.470 -0.001 0.000 0.240 182 S C 1.868 176.424 174.600 -0.073 0.000 0.981 182 S CA 0.627 58.828 58.200 0.001 0.000 0.948 182 S CB -0.260 62.932 63.200 -0.013 0.000 0.759 182 S HN 0.220 nan 8.310 nan 0.000 0.531 183 V N 1.273 121.142 119.914 -0.074 0.000 2.515 183 V HA -0.088 4.031 4.120 -0.001 0.000 0.250 183 V C 2.292 178.175 176.094 -0.350 0.000 1.058 183 V CA 1.657 63.759 62.300 -0.329 0.000 1.064 183 V CB -0.416 30.974 31.823 -0.722 0.000 0.675 183 V HN 0.513 nan 8.190 nan 0.000 0.461 184 V N 0.034 119.852 119.914 -0.160 0.000 2.343 184 V HA -0.220 3.899 4.120 -0.001 0.000 0.247 184 V C 2.545 178.614 176.094 -0.042 0.000 1.051 184 V CA 2.334 64.611 62.300 -0.037 0.000 1.036 184 V CB -0.739 31.104 31.823 0.033 0.000 0.654 184 V HN 0.600 nan 8.190 nan 0.000 0.451 185 E N -0.095 120.070 120.200 -0.059 0.000 2.107 185 E HA -0.140 4.209 4.350 -0.001 0.000 0.191 185 E C 2.178 178.727 176.600 -0.085 0.000 0.982 185 E CA 1.355 57.723 56.400 -0.055 0.000 0.809 185 E CB -0.303 29.368 29.700 -0.048 0.000 0.756 185 E HN 0.515 nan 8.360 nan 0.000 0.459 186 M N -0.394 119.120 119.600 -0.143 0.000 2.080 186 M HA -0.202 4.277 4.480 -0.001 0.000 0.260 186 M C 2.307 178.536 176.300 -0.118 0.000 1.068 186 M CA 1.790 56.991 55.300 -0.166 0.000 1.109 186 M CB -0.402 32.041 32.600 -0.263 0.000 1.342 186 M HN 0.210 nan 8.290 nan 0.000 0.405 187 A N 0.383 123.132 122.820 -0.118 0.000 1.902 187 A HA -0.193 4.126 4.320 -0.001 0.000 0.217 187 A C 2.088 179.674 177.584 0.003 0.000 1.181 187 A CA 1.889 53.912 52.037 -0.023 0.000 0.623 187 A CB -0.551 18.502 19.000 0.089 0.000 0.818 187 A HN 0.431 nan 8.150 nan 0.000 0.443 188 K N -0.277 120.121 120.400 -0.004 0.000 2.097 188 K HA -0.067 4.252 4.320 -0.001 0.000 0.205 188 K C 0.559 177.154 176.600 -0.008 0.000 1.050 188 K CA 1.303 57.592 56.287 0.003 0.000 0.938 188 K CB -0.066 32.437 32.500 0.004 0.000 0.718 188 K HN 0.388 nan 8.250 nan 0.000 0.442 189 N N 0.679 119.365 118.700 -0.024 0.000 2.276 189 N HA 0.024 4.763 4.740 -0.001 0.000 0.212 189 N C -0.592 174.903 175.510 -0.025 0.000 1.127 189 N CA -0.016 53.019 53.050 -0.025 0.000 0.834 189 N CB 0.208 38.674 38.487 -0.035 0.000 1.014 189 N HN 0.024 nan 8.380 nan 0.000 0.491 190 L N 1.247 122.458 121.223 -0.020 0.000 2.326 190 L HA 0.247 4.587 4.340 -0.001 0.000 0.278 190 L C 0.083 176.950 176.870 -0.003 0.000 1.092 190 L CA -0.262 54.569 54.840 -0.016 0.000 0.810 190 L CB 0.625 42.676 42.059 -0.012 0.000 1.153 190 L HN -0.212 nan 8.230 nan 0.000 0.439 191 K N 5.636 126.034 120.400 -0.002 0.000 2.276 191 K HA 0.379 4.699 4.320 -0.001 0.000 0.283 191 K C -2.270 174.336 176.600 0.009 0.000 1.044 191 K CA -1.778 54.511 56.287 0.003 0.000 0.944 191 K CB 0.608 33.110 32.500 0.002 0.000 1.012 191 K HN 0.427 nan 8.250 nan 0.000 0.472 192 P HA -0.035 nan 4.420 nan 0.000 0.266 192 P C 0.014 177.324 177.300 0.017 0.000 1.195 192 P CA 0.046 63.155 63.100 0.016 0.000 0.768 192 P CB 0.489 32.199 31.700 0.015 0.000 0.838 193 S N 2.046 117.759 115.700 0.022 0.000 2.641 193 S HA 0.563 5.033 4.470 -0.001 0.000 0.261 193 S C 0.548 175.161 174.600 0.022 0.000 1.257 193 S CA -0.445 57.769 58.200 0.024 0.000 0.983 193 S CB 0.129 63.348 63.200 0.030 0.000 0.990 193 S HN 0.588 nan 8.310 nan 0.000 0.572 198 L N 3.639 124.878 121.223 0.027 0.000 2.433 198 L HA 0.186 4.525 4.340 -0.001 0.000 0.275 198 L C 0.159 177.051 176.870 0.037 0.000 1.128 198 L CA 0.139 54.998 54.840 0.031 0.000 0.875 198 L CB 0.140 42.219 42.059 0.034 0.000 1.171 198 L HN 0.273 nan 8.230 nan 0.000 0.463 199 E N 3.112 123.335 120.200 0.039 0.000 2.174 199 E HA 0.082 4.431 4.350 -0.001 0.000 0.282 199 E C 0.774 177.401 176.600 0.045 0.000 0.992 199 E CA -0.522 55.906 56.400 0.046 0.000 0.803 199 E CB 2.457 32.187 29.700 0.050 0.000 1.090 199 E HN 0.452 nan 8.360 nan 0.000 0.396 200 I N 3.118 123.711 120.570 0.038 0.000 2.335 200 I HA -0.266 3.903 4.170 -0.001 0.000 0.251 200 I C 1.686 177.824 176.117 0.034 0.000 1.129 200 I CA 1.810 63.112 61.300 0.003 0.000 1.402 200 I CB -0.170 37.755 38.000 -0.126 0.000 1.069 200 I HN 0.441 nan 8.210 nan 0.000 0.424 201 T N 0.064 114.662 114.554 0.073 0.000 2.788 201 T HA -0.146 4.204 4.350 -0.001 0.000 0.268 201 T C 1.603 176.358 174.700 0.092 0.000 1.044 201 T CA 1.526 63.690 62.100 0.106 0.000 1.139 201 T CB -0.381 68.556 68.868 0.115 0.000 0.867 201 T HN 0.355 nan 8.240 nan 0.000 0.454 202 D N 1.075 121.514 120.400 0.065 0.000 2.097 202 D HA -0.004 4.636 4.640 -0.001 0.000 0.195 202 D C 2.117 178.444 176.300 0.046 0.000 0.989 202 D CA 0.755 54.784 54.000 0.049 0.000 0.827 202 D CB -0.389 40.430 40.800 0.031 0.000 0.966 202 D HN 0.325 nan 8.370 nan 0.000 0.456 203 I N 1.302 121.892 120.570 0.034 0.000 2.163 203 I HA -0.292 3.878 4.170 -0.001 0.000 0.243 203 I C 1.943 178.162 176.117 0.169 0.000 1.085 203 I CA 0.921 62.234 61.300 0.021 0.000 1.347 203 I CB -0.156 37.795 38.000 -0.081 0.000 1.044 203 I HN -0.030 nan 8.210 nan 0.000 0.408 204 N N 0.448 119.264 118.700 0.195 0.000 2.166 204 N HA -0.199 4.540 4.740 -0.001 0.000 0.186 204 N C 1.849 177.497 175.510 0.229 0.000 1.019 204 N CA 1.043 54.258 53.050 0.275 0.000 0.856 204 N CB -0.444 38.186 38.487 0.239 0.000 0.993 204 N HN 0.355 nan 8.380 nan 0.000 0.426 205 R N 1.001 121.591 120.500 0.150 0.000 2.070 205 R HA 0.011 4.350 4.340 -0.001 0.000 0.233 205 R C 2.212 178.569 176.300 0.095 0.000 1.137 205 R CA 0.929 57.095 56.100 0.110 0.000 0.945 205 R CB -0.323 30.023 30.300 0.075 0.000 0.845 205 R HN 0.116 nan 8.270 nan 0.000 0.430 206 I N 0.051 120.657 120.570 0.059 0.000 2.113 206 I HA -0.395 3.774 4.170 -0.001 0.000 0.242 206 I C 2.009 178.117 176.117 -0.016 0.000 1.057 206 I CA 1.846 63.135 61.300 -0.019 0.000 1.314 206 I CB -0.485 37.451 38.000 -0.107 0.000 1.022 206 I HN 0.294 nan 8.210 nan 0.000 0.408 207 Y N -0.276 120.036 120.300 0.020 0.000 2.224 207 Y HA -0.303 4.247 4.550 -0.001 0.000 0.289 207 Y C 2.664 178.584 175.900 0.033 0.000 1.146 207 Y CA 1.823 59.943 58.100 0.035 0.000 1.182 207 Y CB -0.218 38.288 38.460 0.077 0.000 0.983 207 Y HN 0.177 nan 8.280 nan 0.000 0.524 208 M N 0.102 119.822 119.600 0.201 0.000 2.099 208 M HA -0.239 4.240 4.480 -0.001 0.000 0.262 208 M C 1.745 178.091 176.300 0.077 0.000 1.067 208 M CA 1.870 57.244 55.300 0.124 0.000 1.124 208 M CB -0.111 32.554 32.600 0.108 0.000 1.353 208 M HN 0.219 nan 8.290 nan 0.000 0.410 209 E N 0.095 120.330 120.200 0.058 0.000 2.209 209 E HA -0.247 4.102 4.350 -0.001 0.000 0.196 209 E C 1.668 178.279 176.600 0.019 0.000 0.993 209 E CA 1.354 57.772 56.400 0.029 0.000 0.819 209 E CB -0.098 29.610 29.700 0.014 0.000 0.745 209 E HN 0.698 nan 8.360 nan 0.000 0.477 210 Q N -0.687 119.126 119.800 0.021 0.000 2.403 210 Q HA 0.095 4.434 4.340 -0.001 0.000 0.203 210 Q C 0.862 176.883 176.000 0.034 0.000 0.932 210 Q CA 0.336 56.146 55.803 0.011 0.000 0.945 210 Q CB 0.753 29.480 28.738 -0.018 0.000 1.045 210 Q HN 0.335 nan 8.270 nan 0.000 0.511 211 G N 2.015 110.844 108.800 0.048 0.000 2.249 211 G HA2 -0.333 3.626 3.960 -0.001 0.000 0.273 211 G HA3 -0.333 3.626 3.960 -0.001 0.000 0.273 211 G C 0.448 175.384 174.900 0.059 0.000 1.036 211 G CA 0.445 45.572 45.100 0.045 0.000 0.824 211 G HN 0.384 nan 8.290 nan 0.000 0.504 212 R N -1.439 119.125 120.500 0.107 0.000 2.543 212 R HA 0.371 4.711 4.340 -0.001 0.000 0.323 212 R C 0.235 176.619 176.300 0.139 0.000 1.002 212 R CA -0.420 55.765 56.100 0.143 0.000 1.106 212 R CB 0.709 31.149 30.300 0.233 0.000 1.280 212 R HN 0.299 nan 8.270 nan 0.000 0.549 213 L N 1.322 122.604 121.223 0.098 0.000 2.277 213 L HA 0.372 4.711 4.340 -0.001 0.000 0.284 213 L C -0.544 176.308 176.870 -0.030 0.000 1.028 213 L CA -0.111 54.752 54.840 0.040 0.000 0.835 213 L CB 1.534 43.651 42.059 0.097 0.000 1.215 213 L HN -0.071 nan 8.230 nan 0.000 0.425 214 S N 3.039 118.681 115.700 -0.097 0.000 2.632 214 S HA 0.685 5.154 4.470 -0.001 0.000 0.271 214 S C -0.522 173.937 174.600 -0.235 0.000 1.260 214 S CA -0.624 57.474 58.200 -0.170 0.000 1.010 214 S CB 1.721 64.800 63.200 -0.203 0.000 0.965 214 S HN 0.396 nan 8.310 nan 0.000 0.534 215 V N 1.712 121.418 119.914 -0.347 0.000 2.443 215 V HA 0.593 4.713 4.120 -0.001 0.000 0.293 215 V C 0.011 175.742 176.094 -0.605 0.000 1.021 215 V CA -0.851 61.180 62.300 -0.449 0.000 0.848 215 V CB 1.194 32.732 31.823 -0.475 0.000 0.998 215 V HN 0.993 nan 8.190 nan 0.000 0.424 216 A N 6.247 128.647 122.820 -0.700 0.000 2.320 216 A HA 0.703 5.022 4.320 -0.001 0.000 0.287 216 A C -0.197 177.090 177.584 -0.496 0.000 1.181 216 A CA -0.267 51.322 52.037 -0.747 0.000 0.831 216 A CB 0.428 18.603 19.000 -1.375 0.000 1.102 216 A HN 0.916 nan 8.150 nan 0.000 0.513 217 M N 3.841 123.234 119.600 -0.345 0.000 2.113 217 M HA 0.482 4.961 4.480 -0.001 0.000 0.352 217 M C -0.898 175.317 176.300 -0.140 0.000 1.170 217 M CA -0.036 55.190 55.300 -0.123 0.000 1.053 217 M CB 0.416 32.992 32.600 -0.040 0.000 1.601 217 M HN 0.697 nan 8.290 nan 0.000 0.459 218 M N 5.303 124.829 119.600 -0.124 0.000 2.208 218 M HA 0.352 4.831 4.480 -0.001 0.000 0.352 218 M C 0.337 176.624 176.300 -0.021 0.000 1.137 218 M CA -0.478 54.582 55.300 -0.399 0.000 1.091 218 M CB 0.827 33.210 32.600 -0.362 0.000 1.309 218 M HN 0.870 nan 8.290 nan 0.000 0.408 219 G N 1.676 110.565 108.800 0.147 0.000 3.227 219 G HA2 0.360 4.319 3.960 -0.001 0.000 0.171 219 G HA3 0.360 4.319 3.960 -0.001 0.000 0.171 219 G C -0.335 174.711 174.900 0.244 0.000 1.463 219 G CA -0.638 44.550 45.100 0.147 0.000 1.016 219 G HN 0.632 nan 8.290 nan 0.000 0.594 220 R N 0.156 120.761 120.500 0.175 0.000 2.537 220 R HA 0.350 4.689 4.340 -0.001 0.000 0.281 220 R C 1.172 177.576 176.300 0.174 0.000 0.988 220 R CA 1.478 57.661 56.100 0.137 0.000 1.077 220 R CB -0.165 30.188 30.300 0.088 0.000 0.932 220 R HN 1.173 nan 8.270 nan 0.000 0.409 221 G N 2.664 111.551 108.800 0.145 0.000 2.232 221 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.226 221 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.226 221 G C -0.567 174.365 174.900 0.053 0.000 0.996 221 G CA -0.065 45.072 45.100 0.063 0.000 0.626 221 G HN 0.587 nan 8.290 nan 0.000 0.509 222 Y N 1.517 121.966 120.300 0.249 0.000 2.310 222 Y HA 0.655 5.204 4.550 -0.001 0.000 0.326 222 Y C 0.673 176.838 175.900 0.442 0.000 1.151 222 Y CA 0.100 58.409 58.100 0.348 0.000 1.195 222 Y CB 1.823 40.530 38.460 0.412 0.000 1.210 222 Y HN 0.481 nan 8.280 nan 0.000 0.483 223 A N 2.907 126.036 122.820 0.515 0.000 2.350 223 A HA 0.647 4.966 4.320 -0.001 0.000 0.324 223 A C -2.107 175.492 177.584 0.025 0.000 1.118 223 A CA -0.563 51.597 52.037 0.206 0.000 0.783 223 A CB 0.666 19.587 19.000 -0.131 0.000 1.236 223 A HN 0.801 nan 8.150 nan 0.000 0.457 224 W N 4.290 125.198 121.300 -0.654 0.000 2.756 224 W HA 0.586 5.245 4.660 -0.001 0.000 0.333 224 W C -2.215 173.926 176.519 -0.631 0.000 1.025 224 W CA -0.829 56.018 57.345 -0.829 0.000 1.246 224 W CB 1.218 29.875 29.460 -1.338 0.000 1.358 224 W HN 0.457 nan 8.180 nan 0.000 0.444 225 L N 5.684 126.369 121.223 -0.897 0.000 2.317 225 L HA 0.389 4.728 4.340 -0.001 0.000 0.281 225 L C -0.210 176.032 176.870 -1.046 0.000 1.024 225 L CA -0.438 53.897 54.840 -0.842 0.000 0.810 225 L CB 1.463 43.219 42.059 -0.505 0.000 1.240 225 L HN 0.393 nan 8.230 nan 0.000 0.427 226 D N 1.081 120.919 120.400 -0.938 0.000 2.192 226 D HA 0.268 4.908 4.640 -0.001 0.000 0.246 226 D C 0.200 176.289 176.300 -0.351 0.000 1.042 226 D CA -0.133 53.486 54.000 -0.635 0.000 0.847 226 D CB 2.061 42.501 40.800 -0.600 0.000 1.186 226 D HN 0.569 nan 8.370 nan 0.000 0.461 227 T N 0.491 114.905 114.554 -0.233 0.000 3.285 227 T HA 0.356 4.705 4.350 -0.001 0.000 0.232 227 T C 1.455 176.102 174.700 -0.087 0.000 0.973 227 T CA -0.415 61.594 62.100 -0.151 0.000 1.023 227 T CB 0.313 69.106 68.868 -0.125 0.000 1.158 227 T HN 0.311 nan 8.240 nan 0.000 0.590 228 G N 2.298 111.046 108.800 -0.086 0.000 2.480 228 G HA2 0.014 3.973 3.960 -0.001 0.000 0.216 228 G HA3 0.014 3.973 3.960 -0.001 0.000 0.216 228 G C 0.872 175.766 174.900 -0.009 0.000 1.200 228 G CA 1.115 46.191 45.100 -0.041 0.000 0.782 228 G HN 0.791 nan 8.290 nan 0.000 0.554 229 T N -4.482 110.073 114.554 0.002 0.000 2.841 229 T HA 0.413 4.762 4.350 -0.001 0.000 0.276 229 T C 0.989 175.780 174.700 0.152 0.000 1.003 229 T CA -0.292 61.848 62.100 0.066 0.000 0.995 229 T CB 1.224 70.096 68.868 0.006 0.000 1.260 229 T HN 0.309 nan 8.240 nan 0.000 0.581 230 H N -0.699 118.351 119.070 -0.034 0.000 2.421 230 H HA -0.089 4.466 4.556 -0.001 0.000 0.298 230 H C 2.228 177.537 175.328 -0.032 0.000 1.087 230 H CA 1.205 57.237 56.048 -0.025 0.000 1.330 230 H CB 0.180 29.934 29.762 -0.013 0.000 1.388 230 H HN 0.439 nan 8.280 nan 0.000 0.526 231 Q N 0.844 120.702 119.800 0.096 0.000 2.046 231 Q HA -0.114 4.225 4.340 -0.001 0.000 0.200 231 Q C 2.601 178.596 176.000 -0.009 0.000 0.975 231 Q CA 1.879 57.699 55.803 0.027 0.000 0.836 231 Q CB -0.031 28.707 28.738 -0.000 0.000 0.896 231 Q HN 0.439 nan 8.270 nan 0.000 0.428 232 S N -0.689 114.994 115.700 -0.028 0.000 2.428 232 S HA -0.092 4.377 4.470 -0.001 0.000 0.230 232 S C 1.805 176.355 174.600 -0.084 0.000 1.014 232 S CA 0.730 58.885 58.200 -0.076 0.000 0.957 232 S CB -0.315 62.820 63.200 -0.108 0.000 0.784 232 S HN 0.295 nan 8.310 nan 0.000 0.499 233 L N 1.373 122.563 121.223 -0.054 0.000 2.027 233 L HA 0.272 4.611 4.340 -0.001 0.000 0.206 233 L C 2.223 179.065 176.870 -0.047 0.000 1.074 233 L CA 1.396 56.199 54.840 -0.061 0.000 0.745 233 L CB -0.420 41.607 42.059 -0.053 0.000 0.898 233 L HN 0.397 nan 8.230 nan 0.000 0.433 234 I N -1.164 119.391 120.570 -0.026 0.000 2.546 234 I HA -0.231 3.939 4.170 -0.001 0.000 0.255 234 I C 2.088 178.193 176.117 -0.020 0.000 1.163 234 I CA 0.971 62.262 61.300 -0.016 0.000 1.457 234 I CB 0.076 38.075 38.000 -0.002 0.000 1.092 234 I HN 0.401 nan 8.210 nan 0.000 0.434 235 E N 0.713 120.894 120.200 -0.032 0.000 2.072 235 E HA -0.167 4.182 4.350 -0.001 0.000 0.190 235 E C 2.256 178.841 176.600 -0.025 0.000 0.982 235 E CA 1.138 57.517 56.400 -0.034 0.000 0.803 235 E CB -0.128 29.538 29.700 -0.057 0.000 0.755 235 E HN 0.589 nan 8.360 nan 0.000 0.453 236 A N 0.807 123.591 122.820 -0.061 0.000 1.902 236 A HA -0.176 4.144 4.320 -0.001 0.000 0.217 236 A C 2.325 179.907 177.584 -0.003 0.000 1.181 236 A CA 1.628 53.629 52.037 -0.061 0.000 0.623 236 A CB -0.458 18.451 19.000 -0.152 0.000 0.818 236 A HN 0.113 nan 8.150 nan 0.000 0.443 237 S N 0.549 116.239 115.700 -0.016 0.000 2.368 237 S HA -0.149 4.321 4.470 -0.001 0.000 0.225 237 S C 1.913 176.485 174.600 -0.046 0.000 1.030 237 S CA 1.300 59.511 58.200 0.019 0.000 0.999 237 S CB -0.444 62.785 63.200 0.049 0.000 0.844 237 S HN 0.650 nan 8.310 nan 0.000 0.459 238 N N 0.918 119.593 118.700 -0.042 0.000 2.166 238 N HA -0.047 4.692 4.740 -0.001 0.000 0.186 238 N C 1.459 176.921 175.510 -0.079 0.000 1.019 238 N CA 0.868 53.869 53.050 -0.081 0.000 0.856 238 N CB -0.509 37.955 38.487 -0.039 0.000 0.993 238 N HN 0.413 nan 8.380 nan 0.000 0.426 239 F N 2.160 122.018 119.950 -0.153 0.000 2.102 239 F HA -0.126 4.401 4.527 -0.001 0.000 0.298 239 F C 2.026 177.706 175.800 -0.201 0.000 1.105 239 F CA 1.114 59.016 58.000 -0.164 0.000 1.239 239 F CB -0.221 38.687 39.000 -0.154 0.000 0.991 239 F HN -0.133 nan 8.300 nan 0.000 0.474 240 I N 1.008 121.406 120.570 -0.288 0.000 2.226 240 I HA -0.230 3.939 4.170 -0.001 0.000 0.245 240 I C 2.787 178.649 176.117 -0.426 0.000 1.100 240 I CA 1.436 62.528 61.300 -0.347 0.000 1.374 240 I CB -2.257 35.758 38.000 0.025 0.000 1.057 240 I HN 0.272 nan 8.210 nan 0.000 0.413 241 A N 0.358 122.820 122.820 -0.598 0.000 1.933 241 A HA -0.190 4.129 4.320 -0.001 0.000 0.218 241 A C 2.452 179.731 177.584 -0.507 0.000 1.175 241 A CA 2.390 53.863 52.037 -0.940 0.000 0.628 241 A CB -1.009 17.326 19.000 -1.108 0.000 0.814 241 A HN 0.421 nan 8.150 nan 0.000 0.444 242 T N 0.341 114.654 114.554 -0.400 0.000 2.732 242 T HA -0.066 4.283 4.350 -0.001 0.000 0.261 242 T C 1.819 176.333 174.700 -0.310 0.000 1.040 242 T CA 1.338 63.264 62.100 -0.291 0.000 1.145 242 T CB -0.266 68.475 68.868 -0.212 0.000 0.866 242 T HN 0.279 nan 8.240 nan 0.000 0.427 243 I N 1.854 122.138 120.570 -0.476 0.000 2.163 243 I HA -0.127 4.043 4.170 -0.001 0.000 0.243 243 I C 2.440 178.390 176.117 -0.277 0.000 1.085 243 I CA 1.423 62.455 61.300 -0.447 0.000 1.347 243 I CB -1.275 36.257 38.000 -0.780 0.000 1.044 243 I HN 0.406 nan 8.210 nan 0.000 0.408 244 E N 0.236 120.268 120.200 -0.279 0.000 2.077 244 E HA -0.261 4.088 4.350 -0.001 0.000 0.193 244 E C 2.097 178.633 176.600 -0.106 0.000 0.989 244 E CA 1.309 57.607 56.400 -0.170 0.000 0.800 244 E CB -0.126 29.493 29.700 -0.135 0.000 0.746 244 E HN 0.555 nan 8.360 nan 0.000 0.452 245 E N 0.603 120.726 120.200 -0.128 0.000 2.107 245 E HA -0.125 4.224 4.350 -0.001 0.000 0.191 245 E C 2.067 178.633 176.600 -0.056 0.000 0.982 245 E CA 0.587 56.941 56.400 -0.076 0.000 0.809 245 E CB 0.273 29.914 29.700 -0.098 0.000 0.756 245 E HN 0.019 nan 8.360 nan 0.000 0.459 246 R N -0.238 120.216 120.500 -0.078 0.000 2.173 246 R HA 0.062 4.401 4.340 -0.001 0.000 0.208 246 R C 1.342 177.624 176.300 -0.030 0.000 1.035 246 R CA 0.650 56.720 56.100 -0.051 0.000 1.004 246 R CB 0.177 30.440 30.300 -0.061 0.000 0.917 246 R HN 0.286 nan 8.270 nan 0.000 0.462 247 Q N -0.587 119.193 119.800 -0.034 0.000 2.171 247 Q HA 0.180 4.519 4.340 -0.001 0.000 0.218 247 Q C 0.216 176.231 176.000 0.026 0.000 0.822 247 Q CA 0.113 55.915 55.803 -0.001 0.000 0.987 247 Q CB 1.414 30.154 28.738 0.003 0.000 1.144 247 Q HN 0.377 nan 8.270 nan 0.000 0.494 248 G N 2.226 111.042 108.800 0.028 0.000 2.390 248 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.299 248 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.299 248 G C -0.064 174.925 174.900 0.148 0.000 1.002 248 G CA 1.119 46.269 45.100 0.083 0.000 0.979 248 G HN 0.393 nan 8.290 nan 0.000 0.513 249 L N -4.372 116.903 121.223 0.087 0.000 2.376 249 L HA 0.949 5.288 4.340 -0.001 0.000 0.258 249 L C -0.281 176.523 176.870 -0.109 0.000 1.013 249 L CA -1.611 53.287 54.840 0.098 0.000 0.822 249 L CB 1.542 43.659 42.059 0.096 0.000 1.388 249 L HN -0.070 nan 8.230 nan 0.000 0.413 250 K N 1.340 121.582 120.400 -0.263 0.000 2.138 250 K HA 0.654 4.973 4.320 -0.001 0.000 0.263 250 K C -1.158 175.353 176.600 -0.147 0.000 0.965 250 K CA -0.912 55.151 56.287 -0.373 0.000 0.868 250 K CB 2.501 34.551 32.500 -0.749 0.000 1.083 250 K HN 0.455 nan 8.250 nan 0.000 0.443 251 V N 2.158 122.022 119.914 -0.083 0.000 2.407 251 V HA 0.052 4.171 4.120 -0.001 0.000 0.278 251 V C 0.178 176.258 176.094 -0.023 0.000 1.037 251 V CA -0.339 62.001 62.300 0.065 0.000 0.900 251 V CB 1.073 32.986 31.823 0.151 0.000 0.983 251 V HN 0.989 nan 8.190 nan 0.000 0.459 252 S N 2.052 117.734 115.700 -0.030 0.000 3.706 252 S HA -0.188 4.281 4.470 -0.001 0.000 0.363 252 S C 0.196 174.636 174.600 -0.266 0.000 0.999 252 S CA 0.618 58.721 58.200 -0.161 0.000 1.143 252 S CB -1.055 61.977 63.200 -0.279 0.000 0.902 252 S HN 1.031 nan 8.310 nan 0.000 0.476 253 C N 2.134 121.296 119.300 -0.229 0.000 2.225 253 C HA 0.473 4.932 4.460 -0.001 0.000 0.328 253 C C -0.504 174.295 174.990 -0.317 0.000 1.187 253 C CA -2.044 56.825 59.018 -0.248 0.000 1.665 253 C CB -0.089 27.463 27.740 -0.313 0.000 2.253 253 C HN 0.382 nan 8.230 nan 0.000 0.497 254 P HA -0.117 nan 4.420 nan 0.000 0.215 254 P C 1.164 178.016 177.300 -0.747 0.000 1.153 254 P CA 1.558 64.144 63.100 -0.858 0.000 0.853 254 P CB 0.254 30.852 31.700 -1.837 0.000 0.788 255 E N -0.289 119.546 120.200 -0.608 0.000 2.051 255 E HA -0.215 4.135 4.350 -0.001 0.000 0.192 255 E C 2.081 178.641 176.600 -0.066 0.000 0.991 255 E CA 1.241 57.492 56.400 -0.247 0.000 0.799 255 E CB -0.706 28.999 29.700 0.009 0.000 0.748 255 E HN 0.423 nan 8.360 nan 0.000 0.449 256 E N 0.549 120.722 120.200 -0.045 0.000 2.051 256 E HA -0.200 4.149 4.350 -0.001 0.000 0.192 256 E C 2.010 178.607 176.600 -0.006 0.000 0.991 256 E CA 1.173 57.603 56.400 0.051 0.000 0.799 256 E CB -0.118 29.630 29.700 0.079 0.000 0.748 256 E HN 0.253 nan 8.360 nan 0.000 0.449 257 I N 1.030 121.526 120.570 -0.124 0.000 2.226 257 I HA -0.236 3.934 4.170 -0.001 0.000 0.245 257 I C 2.635 178.571 176.117 -0.302 0.000 1.100 257 I CA 0.914 62.099 61.300 -0.192 0.000 1.374 257 I CB -0.386 37.498 38.000 -0.193 0.000 1.057 257 I HN 0.205 nan 8.210 nan 0.000 0.413 258 A N 0.798 123.490 122.820 -0.214 0.000 1.908 258 A HA -0.273 4.046 4.320 -0.001 0.000 0.218 258 A C 2.231 179.755 177.584 -0.101 0.000 1.181 258 A CA 1.671 53.621 52.037 -0.146 0.000 0.627 258 A CB -0.931 18.151 19.000 0.136 0.000 0.818 258 A HN 0.454 nan 8.150 nan 0.000 0.445 259 F N 0.644 120.513 119.950 -0.136 0.000 2.113 259 F HA -0.095 4.432 4.527 -0.001 0.000 0.297 259 F C 2.306 178.028 175.800 -0.131 0.000 1.103 259 F CA 1.562 59.512 58.000 -0.084 0.000 1.248 259 F CB -0.159 38.817 39.000 -0.041 0.000 0.999 259 F HN 0.056 nan 8.300 nan 0.000 0.475 260 R N 0.829 121.175 120.500 -0.256 0.000 2.152 260 R HA -0.081 4.259 4.340 -0.001 0.000 0.232 260 R C 1.546 177.623 176.300 -0.372 0.000 1.117 260 R CA 1.127 57.020 56.100 -0.344 0.000 0.981 260 R CB -0.801 29.388 30.300 -0.186 0.000 0.870 260 R HN 0.378 nan 8.270 nan 0.000 0.451 261 K N 0.672 120.789 120.400 -0.471 0.000 2.397 261 K HA 0.138 4.457 4.320 -0.001 0.000 0.202 261 K C -0.211 176.177 176.600 -0.352 0.000 1.022 261 K CA -0.226 55.756 56.287 -0.509 0.000 1.141 261 K CB 0.329 32.295 32.500 -0.890 0.000 0.857 261 K HN 0.083 nan 8.250 nan 0.000 0.514 262 N N 0.407 118.942 118.700 -0.275 0.000 2.747 262 N HA -0.207 4.532 4.740 -0.001 0.000 0.249 262 N C 0.220 175.852 175.510 0.203 0.000 1.107 262 N CA 0.847 53.860 53.050 -0.062 0.000 0.707 262 N CB -1.811 36.654 38.487 -0.037 0.000 1.054 262 N HN 0.341 nan 8.380 nan 0.000 0.555 263 F N 0.294 120.262 119.950 0.030 0.000 2.325 263 F HA 0.090 4.616 4.527 -0.001 0.000 0.299 263 F C 1.665 177.525 175.800 0.100 0.000 1.090 263 F CA 0.282 58.322 58.000 0.067 0.000 1.392 263 F CB 0.169 39.222 39.000 0.087 0.000 1.053 263 F HN 0.156 nan 8.300 nan 0.000 0.521 264 I N -2.260 118.492 120.570 0.303 0.000 3.102 264 I HA 0.425 4.594 4.170 -0.001 0.000 0.310 264 I C -1.297 174.992 176.117 0.287 0.000 1.246 264 I CA -1.306 60.153 61.300 0.265 0.000 0.979 264 I CB 2.003 40.175 38.000 0.286 0.000 1.267 264 I HN -0.164 nan 8.210 nan 0.000 0.451 265 N N 2.117 120.975 118.700 0.263 0.000 2.563 265 N HA 0.620 5.359 4.740 -0.001 0.000 0.288 265 N C 0.645 176.328 175.510 0.288 0.000 1.246 265 N CA -0.228 53.011 53.050 0.315 0.000 0.946 265 N CB 1.112 39.712 38.487 0.188 0.000 1.213 265 N HN 0.794 nan 8.380 nan 0.000 0.578 266 A N -0.882 122.091 122.820 0.255 0.000 1.933 266 A HA -0.175 4.144 4.320 -0.001 0.000 0.218 266 A C 1.869 179.431 177.584 -0.037 0.000 1.175 266 A CA 1.187 53.201 52.037 -0.039 0.000 0.628 266 A CB -0.772 18.229 19.000 0.001 0.000 0.814 266 A HN 0.664 nan 8.150 nan 0.000 0.444 267 Q N -0.264 119.556 119.800 0.033 0.000 2.119 267 Q HA -0.201 4.138 4.340 -0.001 0.000 0.201 267 Q C 2.114 178.132 176.000 0.031 0.000 0.972 267 Q CA 1.804 57.622 55.803 0.025 0.000 0.847 267 Q CB -0.382 28.379 28.738 0.039 0.000 0.903 267 Q HN 0.859 nan 8.270 nan 0.000 0.433 268 Q N -0.225 119.610 119.800 0.059 0.000 2.123 268 Q HA -0.054 4.285 4.340 -0.001 0.000 0.199 268 Q C 2.299 178.341 176.000 0.071 0.000 0.966 268 Q CA 1.017 56.866 55.803 0.077 0.000 0.845 268 Q CB 0.004 28.813 28.738 0.118 0.000 0.907 268 Q HN 0.113 nan 8.270 nan 0.000 0.439 269 V N 1.326 121.258 119.914 0.030 0.000 2.287 269 V HA -0.297 3.822 4.120 -0.001 0.000 0.248 269 V C 2.145 178.230 176.094 -0.015 0.000 1.053 269 V CA 1.807 64.094 62.300 -0.022 0.000 1.027 269 V CB -0.498 31.184 31.823 -0.236 0.000 0.646 269 V HN 0.353 nan 8.190 nan 0.000 0.447 270 I N -0.254 120.294 120.570 -0.036 0.000 2.208 270 I HA -0.250 3.920 4.170 -0.001 0.000 0.245 270 I C 2.571 178.695 176.117 0.012 0.000 1.097 270 I CA 1.658 62.946 61.300 -0.019 0.000 1.363 270 I CB -0.451 37.534 38.000 -0.025 0.000 1.051 270 I HN 0.411 nan 8.210 nan 0.000 0.413 271 E N 0.668 120.882 120.200 0.023 0.000 2.077 271 E HA -0.198 4.152 4.350 -0.001 0.000 0.193 271 E C 2.332 178.957 176.600 0.043 0.000 0.989 271 E CA 1.162 57.580 56.400 0.030 0.000 0.800 271 E CB -0.168 29.550 29.700 0.031 0.000 0.746 271 E HN 0.512 nan 8.360 nan 0.000 0.452 272 L N 0.549 121.814 121.223 0.069 0.000 2.141 272 L HA -0.089 4.251 4.340 -0.001 0.000 0.209 272 L C 2.503 179.424 176.870 0.086 0.000 1.094 272 L CA 0.798 55.699 54.840 0.102 0.000 0.763 272 L CB -0.373 41.797 42.059 0.186 0.000 0.908 272 L HN 0.095 nan 8.230 nan 0.000 0.437 273 A N 0.234 123.097 122.820 0.072 0.000 2.168 273 A HA 0.006 4.325 4.320 -0.001 0.000 0.215 273 A C 2.326 179.938 177.584 0.046 0.000 1.152 273 A CA 1.143 53.222 52.037 0.071 0.000 0.716 273 A CB -0.883 18.151 19.000 0.056 0.000 0.794 273 A HN 0.427 nan 8.150 nan 0.000 0.465 274 G N 0.923 109.743 108.800 0.033 0.000 2.453 274 G HA2 -0.154 3.805 3.960 -0.001 0.000 0.215 274 G HA3 -0.154 3.805 3.960 -0.001 0.000 0.215 274 G C -0.307 174.602 174.900 0.015 0.000 1.201 274 G CA 1.228 46.340 45.100 0.021 0.000 0.784 274 G HN 0.520 nan 8.290 nan 0.000 0.545 275 P HA 0.079 nan 4.420 nan 0.000 0.230 275 P C 1.223 178.516 177.300 -0.013 0.000 1.158 275 P CA 0.645 63.743 63.100 -0.003 0.000 0.769 275 P CB -0.012 31.685 31.700 -0.006 0.000 0.807 276 L N -1.048 120.172 121.223 -0.005 0.000 2.700 276 L HA 0.148 4.487 4.340 -0.001 0.000 0.234 276 L C 1.692 178.581 176.870 0.032 0.000 1.156 276 L CA 0.247 55.080 54.840 -0.012 0.000 0.946 276 L CB -0.465 41.574 42.059 -0.034 0.000 1.216 276 L HN -0.018 nan 8.230 nan 0.000 0.493 277 S N -1.405 114.312 115.700 0.027 0.000 2.603 277 S HA -0.022 4.447 4.470 -0.001 0.000 0.220 277 S C 1.570 176.188 174.600 0.029 0.000 0.967 277 S CA 0.198 58.419 58.200 0.035 0.000 0.920 277 S CB -0.075 63.140 63.200 0.025 0.000 0.773 277 S HN 0.368 nan 8.310 nan 0.000 0.529 278 K N 1.370 121.783 120.400 0.021 0.000 2.444 278 K HA 0.142 4.461 4.320 -0.001 0.000 0.193 278 K C 0.127 176.742 176.600 0.025 0.000 1.024 278 K CA 0.286 56.583 56.287 0.017 0.000 1.077 278 K CB 0.031 32.534 32.500 0.006 0.000 0.833 278 K HN 0.751 nan 8.250 nan 0.000 0.517 279 N N -1.880 116.844 118.700 0.040 0.000 2.831 279 N HA 0.099 4.838 4.740 -0.001 0.000 0.276 279 N C -0.275 175.289 175.510 0.089 0.000 1.416 279 N CA -0.698 52.385 53.050 0.054 0.000 0.799 279 N CB 0.481 38.993 38.487 0.041 0.000 1.554 279 N HN -0.355 nan 8.380 nan 0.000 0.541 280 D N -1.144 119.312 120.400 0.094 0.000 2.264 280 D HA -0.105 4.534 4.640 -0.001 0.000 0.208 280 D C 0.974 177.373 176.300 0.164 0.000 0.966 280 D CA 0.986 55.054 54.000 0.113 0.000 0.864 280 D CB -0.269 40.587 40.800 0.094 0.000 0.933 280 D HN 0.561 nan 8.370 nan 0.000 0.499 281 Y N 1.103 121.417 120.300 0.023 0.000 2.133 281 Y HA -0.145 4.405 4.550 -0.001 0.000 0.287 281 Y C 2.479 178.425 175.900 0.077 0.000 1.134 281 Y CA 1.568 59.681 58.100 0.022 0.000 1.133 281 Y CB -0.152 38.294 38.460 -0.024 0.000 0.987 281 Y HN -0.003 nan 8.280 nan 0.000 0.502 282 G N -0.027 108.968 108.800 0.325 0.000 2.418 282 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.217 282 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.217 282 G C 1.539 176.535 174.900 0.159 0.000 1.158 282 G CA 1.073 46.298 45.100 0.208 0.000 0.771 282 G HN 0.328 nan 8.290 nan 0.000 0.545 283 K N -0.856 119.629 120.400 0.141 0.000 2.097 283 K HA -0.023 4.297 4.320 -0.001 0.000 0.205 283 K C 2.111 178.768 176.600 0.095 0.000 1.050 283 K CA 0.906 57.249 56.287 0.093 0.000 0.938 283 K CB -0.337 32.210 32.500 0.078 0.000 0.718 283 K HN 0.419 nan 8.250 nan 0.000 0.442 284 Y N 1.438 121.746 120.300 0.014 0.000 2.224 284 Y HA -0.195 4.355 4.550 -0.001 0.000 0.289 284 Y C 1.584 177.466 175.900 -0.030 0.000 1.146 284 Y CA 1.359 59.446 58.100 -0.022 0.000 1.182 284 Y CB 0.003 38.422 38.460 -0.068 0.000 0.983 284 Y HN -0.058 nan 8.280 nan 0.000 0.524 285 L N -0.617 120.706 121.223 0.167 0.000 2.141 285 L HA -0.204 4.136 4.340 -0.001 0.000 0.209 285 L C 2.251 179.073 176.870 -0.079 0.000 1.094 285 L CA 0.903 55.780 54.840 0.061 0.000 0.763 285 L CB -0.514 41.628 42.059 0.139 0.000 0.908 285 L HN 0.312 nan 8.230 nan 0.000 0.437 286 L N -0.428 120.765 121.223 -0.049 0.000 2.023 286 L HA -0.167 4.172 4.340 -0.001 0.000 0.205 286 L C 2.610 179.412 176.870 -0.113 0.000 1.073 286 L CA 1.209 56.005 54.840 -0.075 0.000 0.745 286 L CB -0.511 41.529 42.059 -0.032 0.000 0.900 286 L HN 0.129 nan 8.230 nan 0.000 0.435 287 K N -0.029 120.296 120.400 -0.125 0.000 2.059 287 K HA -0.290 4.029 4.320 -0.001 0.000 0.212 287 K C 2.157 178.636 176.600 -0.203 0.000 1.050 287 K CA 2.169 58.361 56.287 -0.158 0.000 0.927 287 K CB -0.317 32.068 32.500 -0.192 0.000 0.714 287 K HN 0.278 nan 8.250 nan 0.000 0.447 288 M N 1.234 120.657 119.600 -0.296 0.000 2.149 288 M HA -0.127 4.352 4.480 -0.001 0.000 0.261 288 M C 1.542 177.741 176.300 -0.168 0.000 1.064 288 M CA 1.701 56.843 55.300 -0.264 0.000 1.102 288 M CB 0.031 32.452 32.600 -0.299 0.000 1.369 288 M HN 0.059 nan 8.290 nan 0.000 0.408 289 V N -0.326 119.447 119.914 -0.235 0.000 3.490 289 V HA 0.188 4.307 4.120 -0.001 0.000 0.315 289 V C 0.199 176.231 176.094 -0.104 0.000 1.284 289 V CA 0.048 62.197 62.300 -0.251 0.000 1.233 289 V CB -1.995 29.594 31.823 -0.389 0.000 1.101 289 V HN 0.502 nan 8.190 nan 0.000 0.425 290 K N 0.000 120.358 120.400 -0.070 0.000 2.780 290 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 290 K CA 0.000 56.265 56.287 -0.037 0.000 0.838 290 K CB 0.000 32.474 32.500 -0.044 0.000 1.064 290 K HN 0.000 nan 8.250 nan 0.000 0.543