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 3n3d_1_A DATA FIRST_RESID 2 DATA SEQUENCE DRQLWRQFPQ VEPQLTALQD YLLRTVQLDN QPIHHKILAL LKSGGKLLRP DATA SEQUENCE GYFYLFSTFG NAATPAQLQA GAAAIEILHV GTLIHDDVID DSPTRRGVRT DATA SEQUENCE IQMTYGQRNA IYAGDFMFTV YFDQVLKSTT DRSLIQNHID AMHRILQGEL DATA SEQUENCE HQMDLNYRED ITLDAYLNEI AGKTAELFAL SCYQGAQLAG APQSVIDRTR DATA SEQUENCE DIGIAIGCAY QMLDDILDYA GDPKRTQKPV LEDLRSGVYS LPLLLSLSHA DATA SEQUENCE PRDFHKLLKK KQAMTLEDIK HVQALVAQYD GVGAAKQLAQ DYTDRALTLI DATA SEQUENCE QQLPVGSAQQ SLEQLTRLLL RR 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.356 176.300 0.093 0.000 2.045 2 D CA 0.000 54.032 54.000 0.053 0.000 0.868 2 D CB 0.000 40.849 40.800 0.082 0.000 0.688 3 R N 1.373 121.945 120.500 0.120 0.000 2.062 3 R HA 0.064 4.397 4.340 -0.012 0.000 0.231 3 R C 1.053 177.481 176.300 0.212 0.000 1.136 3 R CA 1.717 57.928 56.100 0.184 0.000 0.948 3 R CB -0.121 30.258 30.300 0.131 0.000 0.845 3 R HN 0.087 nan 8.270 nan 0.000 0.430 4 Q N 0.828 120.698 119.800 0.117 0.000 2.399 4 Q HA 0.143 4.476 4.340 -0.012 0.000 0.307 4 Q C 0.446 176.469 176.000 0.038 0.000 0.933 4 Q CA -0.222 55.643 55.803 0.104 0.000 0.995 4 Q CB 0.576 29.360 28.738 0.076 0.000 1.191 4 Q HN 0.382 nan 8.270 nan 0.000 0.426 5 L N -4.513 116.673 121.223 -0.061 0.000 2.477 5 L HA 0.217 4.550 4.340 -0.012 0.000 0.220 5 L C 1.171 177.971 176.870 -0.118 0.000 1.106 5 L CA 0.609 55.349 54.840 -0.167 0.000 0.851 5 L CB -0.289 41.578 42.059 -0.321 0.000 0.994 5 L HN 0.168 nan 8.230 nan 0.000 0.462 6 W N 0.336 121.740 121.300 0.173 0.000 3.047 6 W HA 0.204 4.865 4.660 0.001 0.000 0.250 6 W C 2.363 178.986 176.519 0.173 0.000 1.314 6 W CA -0.317 57.154 57.345 0.210 0.000 1.540 6 W CB -0.114 29.389 29.460 0.071 0.000 1.127 6 W HN 0.008 nan 8.180 nan 0.000 0.679 7 R N 0.665 121.315 120.500 0.249 0.000 2.105 7 R HA -0.203 4.130 4.340 -0.012 0.000 0.239 7 R C 1.780 178.121 176.300 0.069 0.000 1.135 7 R CA 1.605 57.784 56.100 0.132 0.000 0.967 7 R CB -0.386 29.957 30.300 0.072 0.000 0.861 7 R HN 0.347 nan 8.270 nan 0.000 0.442 8 Q N -0.932 118.878 119.800 0.017 0.000 2.500 8 Q HA -0.063 4.270 4.340 -0.012 0.000 0.213 8 Q C -0.367 175.377 176.000 -0.426 0.000 0.974 8 Q CA 0.664 56.332 55.803 -0.226 0.000 0.918 8 Q CB 0.258 28.779 28.738 -0.362 0.000 0.980 8 Q HN 0.182 nan 8.270 nan 0.000 0.505 9 F N -0.352 119.643 119.950 0.075 0.000 2.564 9 F HA 0.291 4.806 4.527 -0.020 0.000 0.368 9 F C -1.956 173.899 175.800 0.093 0.000 1.127 9 F CA -2.429 55.639 58.000 0.113 0.000 1.170 9 F CB 1.589 40.750 39.000 0.268 0.000 1.397 9 F HN -0.096 nan 8.300 nan 0.000 0.493 10 P HA -0.143 nan 4.420 nan 0.000 0.219 10 P C 0.900 178.232 177.300 0.054 0.000 1.150 10 P CA 1.204 64.347 63.100 0.073 0.000 0.814 10 P CB 0.207 31.919 31.700 0.020 0.000 0.787 11 Q N -0.707 119.132 119.800 0.064 0.000 2.451 11 Q HA 0.015 4.348 4.340 -0.012 0.000 0.206 11 Q C 1.473 177.459 176.000 -0.023 0.000 0.947 11 Q CA 0.854 56.665 55.803 0.013 0.000 0.937 11 Q CB -0.710 28.030 28.738 0.005 0.000 1.025 11 Q HN 0.271 nan 8.270 nan 0.000 0.511 12 V N -4.593 115.319 119.914 -0.003 0.000 3.485 12 V HA 0.175 4.287 4.120 -0.012 0.000 0.280 12 V C 1.786 177.743 176.094 -0.228 0.000 1.495 12 V CA 0.153 62.363 62.300 -0.150 0.000 1.018 12 V CB 0.202 31.935 31.823 -0.150 0.000 0.818 12 V HN 0.174 nan 8.190 nan 0.000 0.436 13 E N 2.265 122.433 120.200 -0.053 0.000 2.097 13 E HA -0.157 4.186 4.350 -0.012 0.000 0.196 13 E C -0.257 176.265 176.600 -0.129 0.000 1.000 13 E CA 2.247 58.620 56.400 -0.045 0.000 0.804 13 E CB -0.680 29.082 29.700 0.105 0.000 0.740 13 E HN 0.613 nan 8.360 nan 0.000 0.454 14 P HA -0.149 nan 4.420 nan 0.000 0.219 14 P C 1.130 178.302 177.300 -0.214 0.000 1.150 14 P CA 1.159 64.181 63.100 -0.130 0.000 0.814 14 P CB -0.101 31.541 31.700 -0.096 0.000 0.787 15 Q N -0.353 119.233 119.800 -0.356 0.000 2.079 15 Q HA -0.084 4.248 4.340 -0.012 0.000 0.200 15 Q C 2.304 177.982 176.000 -0.537 0.000 0.974 15 Q CA 1.112 56.561 55.803 -0.591 0.000 0.840 15 Q CB -0.857 27.175 28.738 -1.177 0.000 0.898 15 Q HN 0.289 nan 8.270 nan 0.000 0.430 16 L N 0.475 121.392 121.223 -0.510 0.000 2.217 16 L HA -0.073 4.259 4.340 -0.012 0.000 0.211 16 L C 2.344 179.078 176.870 -0.228 0.000 1.107 16 L CA 1.347 55.943 54.840 -0.406 0.000 0.783 16 L CB -0.436 41.223 42.059 -0.667 0.000 0.919 16 L HN 0.148 nan 8.230 nan 0.000 0.442 17 T N -0.748 113.701 114.554 -0.175 0.000 2.777 17 T HA -0.119 4.223 4.350 -0.012 0.000 0.266 17 T C 2.000 176.666 174.700 -0.056 0.000 1.040 17 T CA 1.195 63.245 62.100 -0.083 0.000 1.141 17 T CB -0.234 68.602 68.868 -0.053 0.000 0.868 17 T HN 0.398 nan 8.240 nan 0.000 0.444 18 A N 1.175 123.949 122.820 -0.077 0.000 1.933 18 A HA 0.017 4.330 4.320 -0.012 0.000 0.218 18 A C 2.204 179.794 177.584 0.010 0.000 1.175 18 A CA 1.073 53.089 52.037 -0.036 0.000 0.628 18 A CB -0.729 18.233 19.000 -0.064 0.000 0.814 18 A HN 0.393 nan 8.150 nan 0.000 0.444 19 L N -0.669 120.541 121.223 -0.021 0.000 2.046 19 L HA -0.171 4.162 4.340 -0.012 0.000 0.208 19 L C 2.433 179.355 176.870 0.087 0.000 1.077 19 L CA 1.969 56.837 54.840 0.046 0.000 0.747 19 L CB -0.618 41.456 42.059 0.026 0.000 0.896 19 L HN 0.343 nan 8.230 nan 0.000 0.432 20 Q N -0.111 119.707 119.800 0.030 0.000 2.045 20 Q HA -0.270 4.063 4.340 -0.012 0.000 0.206 20 Q C 1.997 178.027 176.000 0.049 0.000 0.991 20 Q CA 2.441 58.264 55.803 0.033 0.000 0.851 20 Q CB -0.445 28.302 28.738 0.014 0.000 0.911 20 Q HN 0.616 nan 8.270 nan 0.000 0.418 21 D N -0.918 119.516 120.400 0.057 0.000 2.117 21 D HA -0.157 4.475 4.640 -0.012 0.000 0.197 21 D C 1.695 178.046 176.300 0.084 0.000 0.987 21 D CA 0.955 54.990 54.000 0.059 0.000 0.829 21 D CB -0.300 40.534 40.800 0.056 0.000 0.961 21 D HN 0.258 nan 8.370 nan 0.000 0.460 22 Y N 1.093 121.388 120.300 -0.007 0.000 2.128 22 Y HA -0.194 4.360 4.550 0.006 0.000 0.284 22 Y C 1.898 177.794 175.900 -0.006 0.000 1.154 22 Y CA 1.367 59.464 58.100 -0.006 0.000 1.149 22 Y CB -0.355 38.100 38.460 -0.007 0.000 0.976 22 Y HN -0.040 nan 8.280 nan 0.000 0.505 23 L N -0.504 120.766 121.223 0.077 0.000 2.042 23 L HA -0.280 4.052 4.340 -0.012 0.000 0.210 23 L C 2.347 179.179 176.870 -0.064 0.000 1.076 23 L CA 1.433 56.268 54.840 -0.009 0.000 0.749 23 L CB -0.573 41.511 42.059 0.042 0.000 0.893 23 L HN 0.307 nan 8.230 nan 0.000 0.432 24 L N -1.101 120.098 121.223 -0.039 0.000 2.291 24 L HA -0.138 4.195 4.340 -0.012 0.000 0.214 24 L C 2.574 179.424 176.870 -0.033 0.000 1.120 24 L CA 0.869 55.686 54.840 -0.038 0.000 0.799 24 L CB -0.409 41.638 42.059 -0.020 0.000 0.925 24 L HN 0.174 nan 8.230 nan 0.000 0.446 25 R N -0.459 119.993 120.500 -0.080 0.000 2.200 25 R HA -0.054 4.278 4.340 -0.012 0.000 0.208 25 R C 2.328 178.548 176.300 -0.133 0.000 1.033 25 R CA 1.457 57.502 56.100 -0.092 0.000 1.000 25 R CB -0.225 30.001 30.300 -0.124 0.000 0.906 25 R HN 0.467 nan 8.270 nan 0.000 0.462 26 T N -2.096 112.332 114.554 -0.211 0.000 3.023 26 T HA 0.041 4.383 4.350 -0.012 0.000 0.266 26 T C 0.955 175.621 174.700 -0.056 0.000 1.093 26 T CA 0.247 62.224 62.100 -0.205 0.000 1.129 26 T CB 0.069 68.776 68.868 -0.269 0.000 0.899 26 T HN -0.161 nan 8.240 nan 0.000 0.491 27 V N 3.630 123.561 119.914 0.028 0.000 2.304 27 V HA 0.309 4.422 4.120 -0.012 0.000 0.262 27 V C -0.249 176.030 176.094 0.310 0.000 1.061 27 V CA -0.821 61.595 62.300 0.193 0.000 0.872 27 V CB 0.053 31.967 31.823 0.152 0.000 1.077 27 V HN 0.608 nan 8.190 nan 0.000 0.480 28 Q N 4.878 124.860 119.800 0.305 0.000 2.327 28 Q HA 0.800 5.133 4.340 -0.012 0.000 0.270 28 Q C -1.482 174.596 176.000 0.131 0.000 1.022 28 Q CA -0.885 55.019 55.803 0.168 0.000 0.773 28 Q CB 2.691 31.468 28.738 0.066 0.000 1.251 28 Q HN 0.447 nan 8.270 nan 0.000 0.457 29 L N 2.518 123.699 121.223 -0.069 0.000 2.422 29 L HA 0.359 4.691 4.340 -0.012 0.000 0.264 29 L C -0.214 176.521 176.870 -0.224 0.000 0.984 29 L CA -0.153 54.573 54.840 -0.190 0.000 0.819 29 L CB 2.242 44.148 42.059 -0.256 0.000 1.330 29 L HN 0.600 nan 8.230 nan 0.000 0.410 30 D N 0.762 121.052 120.400 -0.183 0.000 2.084 30 D HA -0.101 4.532 4.640 -0.012 0.000 0.196 30 D C 0.615 176.830 176.300 -0.141 0.000 0.985 30 D CA 1.252 55.165 54.000 -0.144 0.000 0.826 30 D CB 0.084 40.818 40.800 -0.111 0.000 0.978 30 D HN 0.445 nan 8.370 nan 0.000 0.456 31 N N 1.444 120.053 118.700 -0.152 0.000 2.410 31 N HA -0.081 4.652 4.740 -0.012 0.000 0.281 31 N C 1.023 176.470 175.510 -0.106 0.000 1.241 31 N CA 0.001 52.972 53.050 -0.131 0.000 0.998 31 N CB 0.788 39.180 38.487 -0.158 0.000 1.376 31 N HN 0.121 nan 8.380 nan 0.000 0.490 32 Q N 4.683 124.438 119.800 -0.075 0.000 2.167 32 Q HA 0.035 4.368 4.340 -0.012 0.000 0.202 32 Q C -1.283 174.738 176.000 0.035 0.000 0.970 32 Q CA 1.450 57.246 55.803 -0.012 0.000 0.855 32 Q CB -0.813 27.909 28.738 -0.027 0.000 0.911 32 Q HN 0.358 nan 8.270 nan 0.000 0.438 33 P HA -0.054 nan 4.420 nan 0.000 0.217 33 P C 1.070 178.226 177.300 -0.240 0.000 1.150 33 P CA 1.005 64.067 63.100 -0.063 0.000 0.832 33 P CB -0.021 31.651 31.700 -0.047 0.000 0.787 34 I N -1.865 118.503 120.570 -0.336 0.000 2.876 34 I HA -0.150 4.012 4.170 -0.012 0.000 0.264 34 I C 2.424 178.459 176.117 -0.137 0.000 1.204 34 I CA 0.766 61.853 61.300 -0.353 0.000 1.485 34 I CB -0.286 37.501 38.000 -0.356 0.000 1.103 34 I HN 0.023 nan 8.210 nan 0.000 0.446 35 H N -0.706 118.275 119.070 -0.148 0.000 2.395 35 H HA -0.246 4.302 4.556 -0.013 0.000 0.299 35 H C 1.992 177.312 175.328 -0.014 0.000 1.070 35 H CA 2.034 58.031 56.048 -0.085 0.000 1.356 35 H CB -0.003 29.714 29.762 -0.075 0.000 1.401 35 H HN 0.451 nan 8.280 nan 0.000 0.524 36 H N 0.588 119.626 119.070 -0.053 0.000 2.423 36 H HA -0.062 4.487 4.556 -0.012 0.000 0.297 36 H C 2.430 177.713 175.328 -0.076 0.000 1.075 36 H CA 1.970 57.982 56.048 -0.060 0.000 1.342 36 H CB 0.199 29.979 29.762 0.030 0.000 1.395 36 H HN 0.178 nan 8.280 nan 0.000 0.530 37 K N 0.119 120.513 120.400 -0.011 0.000 2.062 37 K HA -0.001 4.311 4.320 -0.012 0.000 0.205 37 K C 2.032 178.578 176.600 -0.090 0.000 1.051 37 K CA 1.330 57.605 56.287 -0.020 0.000 0.941 37 K CB -0.198 32.328 32.500 0.042 0.000 0.719 37 K HN 0.333 nan 8.250 nan 0.000 0.440 38 I N 0.232 120.731 120.570 -0.118 0.000 2.179 38 I HA -0.256 3.906 4.170 -0.012 0.000 0.242 38 I C 1.802 177.829 176.117 -0.150 0.000 1.088 38 I CA 0.741 61.976 61.300 -0.108 0.000 1.357 38 I CB -0.188 37.769 38.000 -0.071 0.000 1.051 38 I HN 0.092 nan 8.210 nan 0.000 0.409 39 L N 0.644 121.715 121.223 -0.253 0.000 2.079 39 L HA -0.193 4.139 4.340 -0.012 0.000 0.210 39 L C 2.620 179.366 176.870 -0.206 0.000 1.081 39 L CA 2.057 56.743 54.840 -0.258 0.000 0.752 39 L CB -0.908 40.928 42.059 -0.372 0.000 0.896 39 L HN 0.221 nan 8.230 nan 0.000 0.433 40 A N -0.976 121.698 122.820 -0.242 0.000 1.930 40 A HA -0.151 4.161 4.320 -0.012 0.000 0.217 40 A C 2.269 179.799 177.584 -0.089 0.000 1.175 40 A CA 1.487 53.416 52.037 -0.179 0.000 0.627 40 A CB -0.716 18.174 19.000 -0.185 0.000 0.815 40 A HN 0.387 nan 8.150 nan 0.000 0.443 41 L N -0.723 120.454 121.223 -0.076 0.000 2.083 41 L HA -0.157 4.175 4.340 -0.012 0.000 0.209 41 L C 2.460 179.312 176.870 -0.031 0.000 1.083 41 L CA 0.912 55.726 54.840 -0.043 0.000 0.752 41 L CB -0.419 41.612 42.059 -0.046 0.000 0.899 41 L HN 0.366 nan 8.230 nan 0.000 0.433 42 L N -0.738 120.457 121.223 -0.046 0.000 2.109 42 L HA -0.170 4.162 4.340 -0.012 0.000 0.207 42 L C 2.571 179.435 176.870 -0.011 0.000 1.086 42 L CA 1.171 55.997 54.840 -0.025 0.000 0.760 42 L CB -0.433 41.602 42.059 -0.040 0.000 0.910 42 L HN 0.163 nan 8.230 nan 0.000 0.437 43 K N -0.054 120.328 120.400 -0.030 0.000 2.148 43 K HA -0.086 4.226 4.320 -0.012 0.000 0.204 43 K C 1.833 178.440 176.600 0.010 0.000 1.050 43 K CA 1.554 57.833 56.287 -0.014 0.000 0.942 43 K CB -0.087 32.392 32.500 -0.036 0.000 0.724 43 K HN 0.348 nan 8.250 nan 0.000 0.446 44 S N -0.538 115.169 115.700 0.011 0.000 2.679 44 S HA 0.133 4.595 4.470 -0.012 0.000 0.233 44 S C 0.769 175.402 174.600 0.055 0.000 0.951 44 S CA -0.209 58.010 58.200 0.032 0.000 0.973 44 S CB 0.732 63.947 63.200 0.024 0.000 0.778 44 S HN 0.214 nan 8.310 nan 0.000 0.477 45 G N -0.102 108.734 108.800 0.061 0.000 4.803 45 G HA2 0.492 4.444 3.960 -0.012 0.000 0.266 45 G HA3 0.492 4.444 3.960 -0.012 0.000 0.266 45 G C 0.585 175.545 174.900 0.101 0.000 1.111 45 G CA -0.121 45.034 45.100 0.093 0.000 0.874 45 G HN 0.444 nan 8.290 nan 0.000 0.555 46 G N 0.879 109.739 108.800 0.101 0.000 3.026 46 G HA2 0.023 3.976 3.960 -0.012 0.000 0.208 46 G HA3 0.023 3.976 3.960 -0.012 0.000 0.208 46 G C 1.472 176.485 174.900 0.189 0.000 1.169 46 G CA 0.543 45.708 45.100 0.110 0.000 0.788 46 G HN 0.600 nan 8.290 nan 0.000 0.533 47 K N 0.380 120.913 120.400 0.222 0.000 2.147 47 K HA 0.061 4.373 4.320 -0.012 0.000 0.205 47 K C 1.011 177.874 176.600 0.437 0.000 1.049 47 K CA 0.347 56.840 56.287 0.344 0.000 0.936 47 K CB -0.478 32.162 32.500 0.233 0.000 0.722 47 K HN 0.194 nan 8.250 nan 0.000 0.446 48 L N 1.542 122.900 121.223 0.225 0.000 3.833 48 L HA -0.232 4.101 4.340 -0.012 0.000 0.447 48 L C 0.984 177.953 176.870 0.165 0.000 1.213 48 L CA -0.303 54.607 54.840 0.117 0.000 0.801 48 L CB -1.639 40.416 42.059 -0.006 0.000 1.676 48 L HN 0.267 nan 8.230 nan 0.000 0.883 49 L N -1.095 120.255 121.223 0.212 0.000 2.046 49 L HA -0.208 4.124 4.340 -0.012 0.000 0.208 49 L C 2.656 179.656 176.870 0.218 0.000 1.077 49 L CA 1.953 56.966 54.840 0.288 0.000 0.747 49 L CB -0.364 41.822 42.059 0.210 0.000 0.896 49 L HN 0.466 nan 8.230 nan 0.000 0.432 50 R N -0.216 120.240 120.500 -0.072 0.000 2.066 50 R HA -0.091 4.242 4.340 -0.012 0.000 0.232 50 R C -0.224 176.099 176.300 0.038 0.000 1.131 50 R CA 1.102 57.104 56.100 -0.164 0.000 0.955 50 R CB -1.585 28.412 30.300 -0.506 0.000 0.851 50 R HN 0.296 nan 8.270 nan 0.000 0.432 51 P HA -0.149 nan 4.420 nan 0.000 0.216 51 P C 1.269 178.651 177.300 0.137 0.000 1.150 51 P CA 1.824 64.938 63.100 0.023 0.000 0.843 51 P CB -0.236 31.445 31.700 -0.031 0.000 0.787 52 G N -1.301 107.514 108.800 0.025 0.000 2.491 52 G HA2 -0.300 3.653 3.960 -0.012 0.000 0.218 52 G HA3 -0.300 3.653 3.960 -0.012 0.000 0.218 52 G C 1.274 176.235 174.900 0.100 0.000 1.180 52 G CA 0.760 45.804 45.100 -0.093 0.000 0.774 52 G HN 0.221 nan 8.290 nan 0.000 0.562 53 Y N -0.434 120.015 120.300 0.249 0.000 2.224 53 Y HA -0.006 4.538 4.550 -0.010 0.000 0.289 53 Y C 2.380 178.510 175.900 0.383 0.000 1.146 53 Y CA 1.162 59.464 58.100 0.337 0.000 1.182 53 Y CB -0.532 38.136 38.460 0.347 0.000 0.983 53 Y HN 0.244 nan 8.280 nan 0.000 0.524 54 F N -0.753 119.346 119.950 0.249 0.000 2.069 54 F HA -0.340 4.171 4.527 -0.028 0.000 0.298 54 F C 2.012 177.845 175.800 0.056 0.000 1.113 54 F CA 1.716 59.770 58.000 0.090 0.000 1.214 54 F CB -0.815 38.131 39.000 -0.091 0.000 0.978 54 F HN 0.033 nan 8.300 nan 0.000 0.474 55 Y N 0.227 120.709 120.300 0.304 0.000 2.145 55 Y HA -0.231 4.300 4.550 -0.032 0.000 0.286 55 Y C 2.423 178.326 175.900 0.005 0.000 1.145 55 Y CA 1.531 59.701 58.100 0.117 0.000 1.148 55 Y CB -0.416 38.063 38.460 0.033 0.000 0.981 55 Y HN 0.056 nan 8.280 nan 0.000 0.507 56 L N -1.615 119.712 121.223 0.174 0.000 2.042 56 L HA -0.273 4.059 4.340 -0.012 0.000 0.210 56 L C 1.973 178.831 176.870 -0.019 0.000 1.076 56 L CA 1.412 56.266 54.840 0.024 0.000 0.749 56 L CB -0.546 41.494 42.059 -0.032 0.000 0.893 56 L HN 0.228 nan 8.230 nan 0.000 0.432 57 F N -0.218 119.812 119.950 0.133 0.000 2.407 57 F HA -0.156 4.361 4.527 -0.015 0.000 0.299 57 F C 2.856 178.713 175.800 0.096 0.000 1.097 57 F CA 1.216 59.357 58.000 0.234 0.000 1.422 57 F CB -0.363 38.713 39.000 0.127 0.000 1.067 57 F HN 0.140 nan 8.300 nan 0.000 0.539 58 S N -0.918 114.803 115.700 0.036 0.000 2.447 58 S HA -0.179 4.284 4.470 -0.012 0.000 0.233 58 S C 2.027 176.617 174.600 -0.016 0.000 1.006 58 S CA 1.325 59.478 58.200 -0.077 0.000 0.957 58 S CB -1.300 61.775 63.200 -0.208 0.000 0.773 58 S HN 0.462 nan 8.310 nan 0.000 0.507 59 T N -1.743 112.769 114.554 -0.069 0.000 3.098 59 T HA 0.120 4.462 4.350 -0.012 0.000 0.266 59 T C 1.087 175.635 174.700 -0.253 0.000 1.145 59 T CA 0.334 62.327 62.100 -0.178 0.000 1.092 59 T CB -0.893 67.814 68.868 -0.268 0.000 0.908 59 T HN 0.432 nan 8.240 nan 0.000 0.526 60 F N 1.685 121.620 119.950 -0.025 0.000 2.780 60 F HA 0.423 4.952 4.527 0.003 0.000 0.299 60 F C 1.712 177.503 175.800 -0.016 0.000 1.146 60 F CA -0.170 57.820 58.000 -0.016 0.000 1.428 60 F CB 0.083 39.089 39.000 0.009 0.000 1.115 60 F HN 0.391 nan 8.300 nan 0.000 0.583 61 G N -0.221 108.647 108.800 0.113 0.000 2.816 61 G HA2 0.289 4.241 3.960 -0.012 0.000 0.288 61 G HA3 0.289 4.241 3.960 -0.012 0.000 0.288 61 G C -0.210 174.699 174.900 0.014 0.000 1.334 61 G CA -0.662 44.470 45.100 0.052 0.000 0.978 61 G HN 0.232 nan 8.290 nan 0.000 0.493 62 N N -1.468 117.235 118.700 0.006 0.000 2.160 62 N HA 0.238 4.970 4.740 -0.012 0.000 0.226 62 N C 0.930 176.438 175.510 -0.005 0.000 1.256 62 N CA 0.208 53.257 53.050 -0.001 0.000 0.890 62 N CB 1.322 39.809 38.487 -0.000 0.000 1.116 62 N HN 0.402 nan 8.380 nan 0.000 0.517 63 A N 0.290 123.105 122.820 -0.009 0.000 2.387 63 A HA 0.628 4.940 4.320 -0.012 0.000 0.234 63 A C 0.706 178.282 177.584 -0.013 0.000 1.253 63 A CA -0.179 51.851 52.037 -0.012 0.000 0.894 63 A CB 0.138 19.128 19.000 -0.016 0.000 0.963 63 A HN 0.400 nan 8.150 nan 0.000 0.508 64 A N 0.175 122.987 122.820 -0.012 0.000 2.350 64 A HA 0.648 4.960 4.320 -0.012 0.000 0.324 64 A C 0.442 178.029 177.584 0.005 0.000 1.118 64 A CA 0.111 52.145 52.037 -0.007 0.000 0.783 64 A CB 0.400 19.393 19.000 -0.012 0.000 1.236 64 A HN 0.570 nan 8.150 nan 0.000 0.457 65 T N -0.196 114.361 114.554 0.005 0.000 2.828 65 T HA 0.423 4.766 4.350 -0.012 0.000 0.290 65 T C -1.978 172.732 174.700 0.016 0.000 1.019 65 T CA -1.220 60.883 62.100 0.006 0.000 1.031 65 T CB 0.641 69.508 68.868 -0.002 0.000 1.001 65 T HN 0.260 nan 8.240 nan 0.000 0.531 66 P HA 0.086 nan 4.420 nan 0.000 0.223 66 P C 1.459 178.748 177.300 -0.019 0.000 1.151 66 P CA 0.952 64.066 63.100 0.024 0.000 0.787 66 P CB -0.242 31.463 31.700 0.008 0.000 0.788 67 A N -0.353 122.447 122.820 -0.034 0.000 1.897 67 A HA -0.214 4.098 4.320 -0.012 0.000 0.215 67 A C 2.225 179.765 177.584 -0.073 0.000 1.181 67 A CA 1.338 53.335 52.037 -0.067 0.000 0.620 67 A CB -1.091 17.890 19.000 -0.031 0.000 0.821 67 A HN 0.159 nan 8.150 nan 0.000 0.443 68 Q N -0.394 119.387 119.800 -0.032 0.000 2.079 68 Q HA -0.067 4.266 4.340 -0.012 0.000 0.200 68 Q C 2.084 178.086 176.000 0.003 0.000 0.974 68 Q CA 1.394 57.187 55.803 -0.016 0.000 0.840 68 Q CB -0.299 28.441 28.738 0.003 0.000 0.898 68 Q HN 0.666 nan 8.270 nan 0.000 0.430 69 L N 0.264 121.508 121.223 0.034 0.000 2.056 69 L HA -0.222 4.110 4.340 -0.012 0.000 0.207 69 L C 2.601 179.405 176.870 -0.110 0.000 1.078 69 L CA 1.206 56.104 54.840 0.097 0.000 0.749 69 L CB -0.394 41.750 42.059 0.142 0.000 0.901 69 L HN 0.323 nan 8.230 nan 0.000 0.433 70 Q N -0.102 119.621 119.800 -0.128 0.000 2.124 70 Q HA -0.199 4.134 4.340 -0.012 0.000 0.202 70 Q C 2.271 178.031 176.000 -0.400 0.000 0.977 70 Q CA 1.697 57.316 55.803 -0.307 0.000 0.850 70 Q CB -0.016 28.399 28.738 -0.538 0.000 0.901 70 Q HN 0.523 nan 8.270 nan 0.000 0.429 71 A N -0.108 122.549 122.820 -0.271 0.000 1.897 71 A HA -0.033 4.280 4.320 -0.012 0.000 0.215 71 A C 2.200 179.678 177.584 -0.176 0.000 1.181 71 A CA 1.346 53.310 52.037 -0.122 0.000 0.620 71 A CB -1.029 17.935 19.000 -0.061 0.000 0.821 71 A HN 0.558 nan 8.150 nan 0.000 0.443 72 G N -0.518 108.137 108.800 -0.242 0.000 2.408 72 G HA2 0.048 4.001 3.960 -0.012 0.000 0.217 72 G HA3 0.048 4.001 3.960 -0.012 0.000 0.217 72 G C 1.669 176.049 174.900 -0.866 0.000 1.150 72 G CA 1.313 46.209 45.100 -0.341 0.000 0.776 72 G HN 0.742 nan 8.290 nan 0.000 0.542 73 A N 1.000 123.124 122.820 -1.160 0.000 1.930 73 A HA 0.441 4.753 4.320 -0.012 0.000 0.215 73 A C 2.777 180.131 177.584 -0.382 0.000 1.176 73 A CA 1.820 53.240 52.037 -1.030 0.000 0.632 73 A CB -0.647 17.840 19.000 -0.856 0.000 0.819 73 A HN 0.672 nan 8.150 nan 0.000 0.445 74 A N 0.174 122.876 122.820 -0.196 0.000 1.902 74 A HA 0.131 4.443 4.320 -0.012 0.000 0.217 74 A C 2.494 180.086 177.584 0.013 0.000 1.181 74 A CA 2.106 54.146 52.037 0.006 0.000 0.623 74 A CB -1.033 18.099 19.000 0.220 0.000 0.818 74 A HN 1.024 nan 8.150 nan 0.000 0.443 75 A N -0.020 122.791 122.820 -0.014 0.000 1.883 75 A HA -0.149 4.164 4.320 -0.012 0.000 0.217 75 A C 2.121 179.849 177.584 0.240 0.000 1.186 75 A CA 1.705 53.818 52.037 0.127 0.000 0.624 75 A CB -0.677 18.299 19.000 -0.041 0.000 0.822 75 A HN 0.492 nan 8.150 nan 0.000 0.444 76 I N -0.787 119.838 120.570 0.091 0.000 2.163 76 I HA -0.260 3.902 4.170 -0.012 0.000 0.243 76 I C 2.571 178.700 176.117 0.020 0.000 1.085 76 I CA 1.927 63.261 61.300 0.056 0.000 1.347 76 I CB -0.220 37.756 38.000 -0.040 0.000 1.044 76 I HN 0.410 nan 8.210 nan 0.000 0.408 77 E N 1.161 121.364 120.200 0.006 0.000 2.106 77 E HA -0.162 4.180 4.350 -0.012 0.000 0.192 77 E C 2.041 178.686 176.600 0.074 0.000 0.984 77 E CA 1.343 57.773 56.400 0.050 0.000 0.806 77 E CB -0.202 29.516 29.700 0.030 0.000 0.750 77 E HN 0.446 nan 8.360 nan 0.000 0.458 78 I N 0.022 120.628 120.570 0.061 0.000 2.286 78 I HA -0.211 3.952 4.170 -0.012 0.000 0.248 78 I C 2.160 178.285 176.117 0.013 0.000 1.115 78 I CA 0.545 61.872 61.300 0.045 0.000 1.392 78 I CB -0.188 37.857 38.000 0.074 0.000 1.065 78 I HN 0.216 nan 8.210 nan 0.000 0.418 79 L N 0.326 121.524 121.223 -0.042 0.000 2.056 79 L HA -0.254 4.079 4.340 -0.012 0.000 0.207 79 L C 2.567 179.414 176.870 -0.039 0.000 1.078 79 L CA 2.005 56.708 54.840 -0.228 0.000 0.749 79 L CB -0.866 40.820 42.059 -0.621 0.000 0.901 79 L HN 0.257 nan 8.230 nan 0.000 0.433 80 H N -1.067 117.947 119.070 -0.093 0.000 2.267 80 H HA -0.149 4.400 4.556 -0.012 0.000 0.297 80 H C 2.092 177.399 175.328 -0.035 0.000 1.080 80 H CA 2.510 58.522 56.048 -0.060 0.000 1.278 80 H CB -0.483 29.240 29.762 -0.065 0.000 1.365 80 H HN 0.168 nan 8.280 nan 0.000 0.489 81 V N 0.135 119.961 119.914 -0.146 0.000 2.343 81 V HA -0.172 3.941 4.120 -0.012 0.000 0.247 81 V C 2.738 178.722 176.094 -0.183 0.000 1.051 81 V CA 1.787 63.965 62.300 -0.203 0.000 1.036 81 V CB -1.205 30.558 31.823 -0.101 0.000 0.654 81 V HN 0.725 nan 8.190 nan 0.000 0.451 82 G N 0.408 109.105 108.800 -0.172 0.000 2.418 82 G HA2 -0.283 3.670 3.960 -0.012 0.000 0.217 82 G HA3 -0.283 3.670 3.960 -0.012 0.000 0.217 82 G C 1.772 176.510 174.900 -0.271 0.000 1.158 82 G CA 1.710 46.610 45.100 -0.333 0.000 0.771 82 G HN 0.576 nan 8.290 nan 0.000 0.545 83 T N -0.063 114.476 114.554 -0.026 0.000 2.857 83 T HA 0.069 4.412 4.350 -0.012 0.000 0.266 83 T C 2.422 177.122 174.700 -0.000 0.000 1.048 83 T CA 0.832 62.965 62.100 0.056 0.000 1.139 83 T CB -0.294 68.618 68.868 0.073 0.000 0.874 83 T HN 0.177 nan 8.240 nan 0.000 0.455 84 L N 0.298 121.462 121.223 -0.097 0.000 2.012 84 L HA -0.027 4.306 4.340 -0.012 0.000 0.210 84 L C 2.797 179.646 176.870 -0.034 0.000 1.073 84 L CA 1.456 56.238 54.840 -0.097 0.000 0.748 84 L CB -0.646 41.285 42.059 -0.212 0.000 0.891 84 L HN 0.246 nan 8.230 nan 0.000 0.431 85 I N -0.938 119.601 120.570 -0.052 0.000 2.163 85 I HA -0.378 3.785 4.170 -0.012 0.000 0.243 85 I C 2.486 178.677 176.117 0.123 0.000 1.085 85 I CA 1.559 62.861 61.300 0.004 0.000 1.347 85 I CB -0.439 37.535 38.000 -0.044 0.000 1.044 85 I HN 0.322 nan 8.210 nan 0.000 0.408 86 H N -0.085 118.967 119.070 -0.031 0.000 2.357 86 H HA -0.151 4.399 4.556 -0.011 0.000 0.301 86 H C 1.694 177.025 175.328 0.006 0.000 1.082 86 H CA 0.963 57.013 56.048 0.002 0.000 1.342 86 H CB 0.121 29.920 29.762 0.061 0.000 1.389 86 H HN 0.326 nan 8.280 nan 0.000 0.511 87 D N 0.544 121.024 120.400 0.133 0.000 2.178 87 D HA -0.120 4.513 4.640 -0.012 0.000 0.201 87 D C 1.530 177.852 176.300 0.036 0.000 0.980 87 D CA 0.928 54.967 54.000 0.065 0.000 0.842 87 D CB -0.279 40.550 40.800 0.047 0.000 0.948 87 D HN 0.377 nan 8.370 nan 0.000 0.472 88 D N -0.167 120.253 120.400 0.034 0.000 2.224 88 D HA -0.063 4.570 4.640 -0.012 0.000 0.205 88 D C 2.218 178.526 176.300 0.012 0.000 0.965 88 D CA 0.176 54.188 54.000 0.019 0.000 0.852 88 D CB 0.094 40.904 40.800 0.016 0.000 0.947 88 D HN 0.081 nan 8.370 nan 0.000 0.494 89 V N 0.715 120.636 119.914 0.012 0.000 2.283 89 V HA -0.195 3.917 4.120 -0.012 0.000 0.243 89 V C 2.416 178.497 176.094 -0.021 0.000 1.039 89 V CA 0.993 63.283 62.300 -0.015 0.000 1.016 89 V CB -0.305 31.487 31.823 -0.052 0.000 0.650 89 V HN 0.080 nan 8.190 nan 0.000 0.449 90 I N 0.504 121.064 120.570 -0.017 0.000 2.163 90 I HA -0.257 3.906 4.170 -0.012 0.000 0.243 90 I C 1.963 178.073 176.117 -0.012 0.000 1.085 90 I CA 1.797 63.087 61.300 -0.016 0.000 1.347 90 I CB -0.425 37.569 38.000 -0.009 0.000 1.044 90 I HN 0.296 nan 8.210 nan 0.000 0.408 91 D N -0.064 120.332 120.400 -0.006 0.000 2.363 91 D HA -0.094 4.539 4.640 -0.012 0.000 0.220 91 D C 0.347 176.643 176.300 -0.006 0.000 0.994 91 D CA 0.612 54.607 54.000 -0.009 0.000 0.890 91 D CB -0.381 40.416 40.800 -0.005 0.000 0.906 91 D HN 0.242 nan 8.370 nan 0.000 0.530 92 D N 0.277 120.674 120.400 -0.005 0.000 2.812 92 D HA -0.170 4.463 4.640 -0.012 0.000 0.237 92 D C -1.044 175.256 176.300 -0.000 0.000 1.162 92 D CA 0.273 54.271 54.000 -0.003 0.000 0.740 92 D CB -1.050 39.748 40.800 -0.003 0.000 1.000 92 D HN -0.087 nan 8.370 nan 0.000 0.416 93 S N 1.634 117.335 115.700 0.002 0.000 2.457 93 S HA 0.437 4.899 4.470 -0.012 0.000 0.289 93 S C -1.261 173.343 174.600 0.007 0.000 1.163 93 S CA -0.972 57.231 58.200 0.005 0.000 1.078 93 S CB 1.942 65.146 63.200 0.007 0.000 0.987 93 S HN 0.229 nan 8.310 nan 0.000 0.482 94 P HA 0.072 nan 4.420 nan 0.000 0.235 94 P C 0.356 177.662 177.300 0.011 0.000 1.177 94 P CA 0.600 63.704 63.100 0.007 0.000 0.785 94 P CB 0.283 31.985 31.700 0.004 0.000 0.885 95 T N -0.624 113.937 114.554 0.012 0.000 2.916 95 T HA 0.635 4.978 4.350 -0.012 0.000 0.305 95 T C -1.754 172.956 174.700 0.016 0.000 1.119 95 T CA -0.613 61.496 62.100 0.015 0.000 1.008 95 T CB 1.592 70.469 68.868 0.015 0.000 1.129 95 T HN -0.156 nan 8.240 nan 0.000 0.480 96 R N 2.614 123.125 120.500 0.018 0.000 2.518 96 R HA 0.552 4.884 4.340 -0.012 0.000 0.287 96 R C -0.178 176.137 176.300 0.024 0.000 1.135 96 R CA -0.395 55.717 56.100 0.019 0.000 0.967 96 R CB 0.227 30.531 30.300 0.007 0.000 1.212 96 R HN 0.844 nan 8.270 nan 0.000 0.422 97 R N 3.222 123.743 120.500 0.035 0.000 3.641 97 R HA -0.251 4.081 4.340 -0.012 0.000 0.286 97 R C 0.790 177.111 176.300 0.036 0.000 1.153 97 R CA 1.167 57.294 56.100 0.044 0.000 0.775 97 R CB -1.770 28.559 30.300 0.048 0.000 1.215 97 R HN 1.230 nan 8.270 nan 0.000 0.474 98 G N -1.566 107.253 108.800 0.031 0.000 2.358 98 G HA2 -0.316 3.636 3.960 -0.012 0.000 0.224 98 G HA3 -0.316 3.636 3.960 -0.012 0.000 0.224 98 G C 0.194 175.109 174.900 0.024 0.000 1.073 98 G CA -0.063 45.053 45.100 0.027 0.000 0.635 98 G HN 0.374 nan 8.290 nan 0.000 0.509 99 V N 2.116 122.044 119.914 0.023 0.000 2.834 99 V HA 0.669 4.782 4.120 -0.012 0.000 0.301 99 V C 0.969 177.078 176.094 0.025 0.000 1.066 99 V CA -0.546 61.769 62.300 0.025 0.000 1.052 99 V CB 1.053 32.889 31.823 0.021 0.000 1.021 99 V HN 0.491 nan 8.190 nan 0.000 0.480 100 R N 2.908 123.426 120.500 0.030 0.000 2.491 100 R HA 0.308 4.641 4.340 -0.012 0.000 0.283 100 R C 0.449 176.771 176.300 0.037 0.000 1.072 100 R CA 0.163 56.279 56.100 0.028 0.000 1.048 100 R CB 0.189 30.503 30.300 0.023 0.000 0.983 100 R HN 0.918 nan 8.270 nan 0.000 0.450 101 T N -0.368 114.205 114.554 0.031 0.000 2.813 101 T HA 0.051 4.393 4.350 -0.012 0.000 0.297 101 T C 1.289 176.027 174.700 0.063 0.000 1.036 101 T CA -0.640 61.483 62.100 0.037 0.000 1.044 101 T CB 0.580 69.463 68.868 0.026 0.000 0.993 101 T HN 0.557 nan 8.240 nan 0.000 0.535 102 I N 1.620 122.237 120.570 0.077 0.000 2.252 102 I HA -0.133 4.030 4.170 -0.012 0.000 0.245 102 I C 2.615 178.820 176.117 0.147 0.000 1.102 102 I CA 1.482 62.864 61.300 0.137 0.000 1.385 102 I CB -0.726 37.327 38.000 0.089 0.000 1.064 102 I HN 0.889 nan 8.210 nan 0.000 0.414 103 Q N -0.456 119.391 119.800 0.077 0.000 2.170 103 Q HA -0.191 4.141 4.340 -0.012 0.000 0.203 103 Q C 1.971 177.989 176.000 0.030 0.000 0.976 103 Q CA 1.592 57.424 55.803 0.050 0.000 0.858 103 Q CB -0.710 28.038 28.738 0.016 0.000 0.907 103 Q HN 0.407 nan 8.270 nan 0.000 0.433 104 M N 0.710 120.322 119.600 0.020 0.000 2.175 104 M HA -0.055 4.417 4.480 -0.012 0.000 0.264 104 M C 1.578 177.848 176.300 -0.050 0.000 1.063 104 M CA 1.625 56.919 55.300 -0.010 0.000 1.119 104 M CB -0.738 31.858 32.600 -0.006 0.000 1.377 104 M HN 0.322 nan 8.290 nan 0.000 0.415 105 T N -2.183 112.333 114.554 -0.063 0.000 3.040 105 T HA 0.028 4.371 4.350 -0.012 0.000 0.252 105 T C 0.910 175.306 174.700 -0.508 0.000 1.064 105 T CA 0.637 62.575 62.100 -0.270 0.000 1.110 105 T CB 0.028 68.738 68.868 -0.264 0.000 0.921 105 T HN 0.302 nan 8.240 nan 0.000 0.480 106 Y N 0.769 121.071 120.300 0.002 0.000 2.610 106 Y HA 0.495 5.037 4.550 -0.012 0.000 0.254 106 Y C 1.174 177.071 175.900 -0.005 0.000 1.110 106 Y CA -0.326 57.776 58.100 0.003 0.000 1.238 106 Y CB 0.952 39.418 38.460 0.010 0.000 1.322 106 Y HN 0.347 nan 8.280 nan 0.000 0.547 107 G N 0.684 109.537 108.800 0.088 0.000 2.663 107 G HA2 -0.200 3.753 3.960 -0.012 0.000 0.686 107 G HA3 -0.200 3.753 3.960 -0.012 0.000 0.686 107 G C 0.040 174.950 174.900 0.017 0.000 1.246 107 G CA -0.410 44.713 45.100 0.038 0.000 0.795 107 G HN 0.168 nan 8.290 nan 0.000 0.627 108 Q N -0.235 119.551 119.800 -0.023 0.000 2.119 108 Q HA -0.073 4.259 4.340 -0.012 0.000 0.201 108 Q C 2.766 178.695 176.000 -0.119 0.000 0.972 108 Q CA 1.635 57.403 55.803 -0.058 0.000 0.847 108 Q CB 0.079 28.778 28.738 -0.065 0.000 0.903 108 Q HN 0.585 nan 8.270 nan 0.000 0.433 109 R N 0.466 120.873 120.500 -0.155 0.000 2.073 109 R HA -0.079 4.253 4.340 -0.012 0.000 0.229 109 R C 1.733 177.786 176.300 -0.411 0.000 1.120 109 R CA 1.224 57.118 56.100 -0.345 0.000 0.967 109 R CB 0.140 30.250 30.300 -0.318 0.000 0.862 109 R HN 0.229 nan 8.270 nan 0.000 0.436 110 N N 0.659 119.285 118.700 -0.123 0.000 2.166 110 N HA -0.151 4.582 4.740 -0.012 0.000 0.186 110 N C 1.525 177.049 175.510 0.023 0.000 1.019 110 N CA 1.484 54.551 53.050 0.028 0.000 0.856 110 N CB -0.360 38.178 38.487 0.085 0.000 0.993 110 N HN 0.290 nan 8.380 nan 0.000 0.426 111 A N 0.938 123.758 122.820 0.000 0.000 1.933 111 A HA -0.038 4.275 4.320 -0.012 0.000 0.218 111 A C 2.335 179.946 177.584 0.046 0.000 1.175 111 A CA 0.842 52.895 52.037 0.026 0.000 0.628 111 A CB -0.584 18.430 19.000 0.024 0.000 0.814 111 A HN 0.190 nan 8.150 nan 0.000 0.444 112 I N -1.847 118.686 120.570 -0.060 0.000 2.202 112 I HA -0.265 3.897 4.170 -0.012 0.000 0.242 112 I C 2.364 178.586 176.117 0.175 0.000 1.091 112 I CA 1.349 62.617 61.300 -0.053 0.000 1.368 112 I CB -0.388 37.437 38.000 -0.292 0.000 1.058 112 I HN 0.454 nan 8.210 nan 0.000 0.410 113 Y N 0.322 120.671 120.300 0.081 0.000 2.165 113 Y HA -0.313 4.229 4.550 -0.013 0.000 0.286 113 Y C 2.666 178.605 175.900 0.065 0.000 1.155 113 Y CA 0.534 58.676 58.100 0.069 0.000 1.164 113 Y CB -0.389 38.085 38.460 0.024 0.000 0.978 113 Y HN 0.185 nan 8.280 nan 0.000 0.513 114 A N 0.419 123.350 122.820 0.186 0.000 1.902 114 A HA -0.154 4.159 4.320 -0.012 0.000 0.217 114 A C 2.468 180.075 177.584 0.038 0.000 1.181 114 A CA 1.781 53.879 52.037 0.102 0.000 0.623 114 A CB -1.474 17.544 19.000 0.030 0.000 0.818 114 A HN 0.494 nan 8.150 nan 0.000 0.443 115 G N -0.183 108.589 108.800 -0.047 0.000 2.421 115 G HA2 -0.238 3.714 3.960 -0.012 0.000 0.216 115 G HA3 -0.238 3.714 3.960 -0.012 0.000 0.216 115 G C 1.138 175.535 174.900 -0.837 0.000 1.171 115 G CA 1.202 45.992 45.100 -0.516 0.000 0.775 115 G HN 0.455 nan 8.290 nan 0.000 0.543 116 D N 0.108 120.364 120.400 -0.240 0.000 2.123 116 D HA -0.124 4.508 4.640 -0.012 0.000 0.196 116 D C 1.962 178.260 176.300 -0.003 0.000 0.992 116 D CA 0.599 54.576 54.000 -0.038 0.000 0.833 116 D CB -0.438 40.519 40.800 0.262 0.000 0.954 116 D HN 0.292 nan 8.370 nan 0.000 0.455 117 F N 1.326 121.223 119.950 -0.087 0.000 2.095 117 F HA -0.227 4.293 4.527 -0.011 0.000 0.298 117 F C 2.168 177.925 175.800 -0.072 0.000 1.104 117 F CA 1.302 59.271 58.000 -0.051 0.000 1.232 117 F CB -0.187 38.789 39.000 -0.040 0.000 0.987 117 F HN -0.177 nan 8.300 nan 0.000 0.475 118 M N -0.482 118.962 119.600 -0.260 0.000 2.159 118 M HA -0.201 4.272 4.480 -0.012 0.000 0.263 118 M C 2.185 178.400 176.300 -0.142 0.000 1.063 118 M CA 1.392 56.504 55.300 -0.313 0.000 1.110 118 M CB -1.606 30.823 32.600 -0.285 0.000 1.374 118 M HN 0.169 nan 8.290 nan 0.000 0.411 119 F N 0.800 120.716 119.950 -0.056 0.000 2.216 119 F HA -0.159 4.359 4.527 -0.014 0.000 0.300 119 F C 2.844 178.691 175.800 0.077 0.000 1.085 119 F CA 1.667 59.697 58.000 0.050 0.000 1.326 119 F CB -2.163 36.851 39.000 0.023 0.000 1.027 119 F HN 0.318 nan 8.300 nan 0.000 0.497 120 T N -2.404 112.210 114.554 0.099 0.000 2.812 120 T HA -0.080 4.262 4.350 -0.012 0.000 0.264 120 T C 2.033 176.698 174.700 -0.058 0.000 1.042 120 T CA 1.390 63.500 62.100 0.016 0.000 1.140 120 T CB -1.003 67.835 68.868 -0.049 0.000 0.870 120 T HN 0.080 nan 8.240 nan 0.000 0.445 121 V N 0.790 120.570 119.914 -0.224 0.000 2.407 121 V HA -0.089 4.024 4.120 -0.012 0.000 0.248 121 V C 2.262 178.340 176.094 -0.027 0.000 1.055 121 V CA 1.863 64.043 62.300 -0.199 0.000 1.049 121 V CB -1.126 30.494 31.823 -0.338 0.000 0.662 121 V HN 0.645 nan 8.190 nan 0.000 0.455 122 Y N 0.029 120.304 120.300 -0.043 0.000 2.097 122 Y HA -0.327 4.214 4.550 -0.014 0.000 0.282 122 Y C 2.287 178.196 175.900 0.015 0.000 1.152 122 Y CA 2.217 60.324 58.100 0.013 0.000 1.136 122 Y CB -0.381 38.147 38.460 0.114 0.000 0.975 122 Y HN 0.218 nan 8.280 nan 0.000 0.498 123 F N 1.200 120.940 119.950 -0.349 0.000 2.293 123 F HA -0.107 4.415 4.527 -0.009 0.000 0.300 123 F C 2.086 177.701 175.800 -0.308 0.000 1.086 123 F CA 1.860 59.586 58.000 -0.456 0.000 1.375 123 F CB -0.609 38.261 39.000 -0.216 0.000 1.045 123 F HN 0.246 nan 8.300 nan 0.000 0.516 124 D N -0.694 119.634 120.400 -0.121 0.000 2.117 124 D HA -0.174 4.458 4.640 -0.012 0.000 0.197 124 D C 2.042 178.226 176.300 -0.194 0.000 0.987 124 D CA 1.258 55.176 54.000 -0.137 0.000 0.829 124 D CB -0.039 40.715 40.800 -0.078 0.000 0.961 124 D HN 0.161 nan 8.370 nan 0.000 0.460 125 Q N -0.010 119.673 119.800 -0.194 0.000 2.119 125 Q HA -0.056 4.276 4.340 -0.012 0.000 0.201 125 Q C 2.500 178.328 176.000 -0.288 0.000 0.972 125 Q CA 0.509 56.213 55.803 -0.166 0.000 0.847 125 Q CB -0.467 28.220 28.738 -0.084 0.000 0.903 125 Q HN 0.290 nan 8.270 nan 0.000 0.433 126 V N 1.138 120.738 119.914 -0.523 0.000 2.287 126 V HA -0.249 3.863 4.120 -0.012 0.000 0.248 126 V C 2.338 178.141 176.094 -0.484 0.000 1.053 126 V CA 1.463 63.360 62.300 -0.671 0.000 1.027 126 V CB -0.575 30.568 31.823 -1.134 0.000 0.646 126 V HN 0.213 nan 8.190 nan 0.000 0.447 127 L N 0.105 121.024 121.223 -0.507 0.000 2.083 127 L HA -0.145 4.187 4.340 -0.012 0.000 0.209 127 L C 2.391 179.142 176.870 -0.197 0.000 1.083 127 L CA 2.078 56.712 54.840 -0.344 0.000 0.752 127 L CB -0.645 41.225 42.059 -0.313 0.000 0.899 127 L HN 0.280 nan 8.230 nan 0.000 0.433 128 K N -1.186 119.114 120.400 -0.168 0.000 2.211 128 K HA -0.114 4.198 4.320 -0.012 0.000 0.203 128 K C 2.154 178.707 176.600 -0.078 0.000 1.050 128 K CA 1.218 57.450 56.287 -0.092 0.000 0.945 128 K CB -0.050 32.421 32.500 -0.049 0.000 0.732 128 K HN 0.501 nan 8.250 nan 0.000 0.451 129 S N -1.504 114.134 115.700 -0.103 0.000 2.446 129 S HA -0.018 4.444 4.470 -0.012 0.000 0.225 129 S C 0.791 175.368 174.600 -0.038 0.000 1.016 129 S CA 0.656 58.820 58.200 -0.059 0.000 0.943 129 S CB 0.102 63.275 63.200 -0.045 0.000 0.786 129 S HN 0.226 nan 8.310 nan 0.000 0.508 130 T N -0.639 113.876 114.554 -0.064 0.000 2.885 130 T HA 0.468 4.811 4.350 -0.012 0.000 0.322 130 T C 0.018 174.683 174.700 -0.059 0.000 1.387 130 T CA -0.167 61.907 62.100 -0.044 0.000 1.041 130 T CB 1.554 70.412 68.868 -0.017 0.000 1.287 130 T HN 0.077 nan 8.240 nan 0.000 0.491 131 T N 1.054 115.585 114.554 -0.039 0.000 3.037 131 T HA 0.178 4.521 4.350 -0.012 0.000 0.252 131 T C 0.460 175.145 174.700 -0.025 0.000 1.073 131 T CA -0.102 61.977 62.100 -0.036 0.000 1.091 131 T CB -0.094 68.759 68.868 -0.026 0.000 0.935 131 T HN 0.608 nan 8.240 nan 0.000 0.488 132 D N 2.296 122.686 120.400 -0.017 0.000 2.382 132 D HA 0.054 4.686 4.640 -0.012 0.000 0.259 132 D C 1.373 177.675 176.300 0.005 0.000 1.224 132 D CA -0.316 53.682 54.000 -0.004 0.000 0.894 132 D CB 0.960 41.760 40.800 0.000 0.000 1.127 132 D HN 0.261 nan 8.370 nan 0.000 0.487 133 R N 2.072 122.577 120.500 0.008 0.000 2.115 133 R HA -0.128 4.204 4.340 -0.012 0.000 0.230 133 R C 1.578 177.899 176.300 0.036 0.000 1.111 133 R CA 1.806 57.916 56.100 0.017 0.000 0.976 133 R CB -0.526 29.783 30.300 0.015 0.000 0.870 133 R HN 0.316 nan 8.270 nan 0.000 0.445 134 S N 0.993 116.716 115.700 0.039 0.000 2.402 134 S HA -0.052 4.411 4.470 -0.012 0.000 0.229 134 S C 1.986 176.638 174.600 0.086 0.000 1.021 134 S CA 1.111 59.345 58.200 0.056 0.000 0.974 134 S CB -0.464 62.770 63.200 0.056 0.000 0.800 134 S HN 0.309 nan 8.310 nan 0.000 0.484 135 L N 0.634 121.909 121.223 0.087 0.000 2.109 135 L HA 0.037 4.369 4.340 -0.012 0.000 0.207 135 L C 2.450 179.415 176.870 0.159 0.000 1.086 135 L CA 1.026 55.941 54.840 0.125 0.000 0.760 135 L CB -0.549 41.565 42.059 0.091 0.000 0.910 135 L HN 0.291 nan 8.230 nan 0.000 0.437 136 I N -0.529 120.101 120.570 0.100 0.000 2.202 136 I HA -0.297 3.865 4.170 -0.012 0.000 0.242 136 I C 2.673 178.884 176.117 0.156 0.000 1.091 136 I CA 1.035 62.385 61.300 0.083 0.000 1.368 136 I CB -0.193 37.791 38.000 -0.026 0.000 1.058 136 I HN 0.265 nan 8.210 nan 0.000 0.410 137 Q N 1.433 121.301 119.800 0.114 0.000 2.096 137 Q HA -0.270 4.062 4.340 -0.012 0.000 0.204 137 Q C 1.818 177.873 176.000 0.092 0.000 0.982 137 Q CA 2.204 58.066 55.803 0.098 0.000 0.850 137 Q CB -0.473 28.298 28.738 0.056 0.000 0.901 137 Q HN 0.446 nan 8.270 nan 0.000 0.422 138 N N -1.289 117.456 118.700 0.075 0.000 2.149 138 N HA -0.203 4.530 4.740 -0.012 0.000 0.188 138 N C 1.666 177.189 175.510 0.022 0.000 1.019 138 N CA 1.436 54.490 53.050 0.007 0.000 0.857 138 N CB -0.095 38.394 38.487 0.003 0.000 0.997 138 N HN 0.380 nan 8.380 nan 0.000 0.426 139 H N -0.150 118.985 119.070 0.108 0.000 2.357 139 H HA -0.025 4.522 4.556 -0.015 0.000 0.301 139 H C 2.067 177.519 175.328 0.206 0.000 1.082 139 H CA 1.422 57.577 56.048 0.177 0.000 1.342 139 H CB -0.070 29.791 29.762 0.165 0.000 1.389 139 H HN 0.324 nan 8.280 nan 0.000 0.511 140 I N 0.734 121.487 120.570 0.306 0.000 2.163 140 I HA -0.246 3.917 4.170 -0.012 0.000 0.240 140 I C 2.103 178.297 176.117 0.129 0.000 1.081 140 I CA 1.184 62.610 61.300 0.211 0.000 1.353 140 I CB -0.178 37.914 38.000 0.153 0.000 1.054 140 I HN 0.077 nan 8.210 nan 0.000 0.407 141 D N 1.208 121.660 120.400 0.086 0.000 2.133 141 D HA -0.197 4.436 4.640 -0.012 0.000 0.195 141 D C 2.219 178.559 176.300 0.067 0.000 0.997 141 D CA 1.685 55.720 54.000 0.060 0.000 0.840 141 D CB -0.241 40.563 40.800 0.006 0.000 0.947 141 D HN 0.388 nan 8.370 nan 0.000 0.452 142 A N 0.636 123.483 122.820 0.045 0.000 1.898 142 A HA -0.131 4.182 4.320 -0.012 0.000 0.216 142 A C 2.229 179.824 177.584 0.020 0.000 1.181 142 A CA 1.279 53.324 52.037 0.013 0.000 0.620 142 A CB -0.570 18.428 19.000 -0.003 0.000 0.819 142 A HN 0.163 nan 8.150 nan 0.000 0.442 143 M N -1.659 117.977 119.600 0.061 0.000 2.117 143 M HA -0.208 4.264 4.480 -0.012 0.000 0.262 143 M C 2.174 178.463 176.300 -0.017 0.000 1.065 143 M CA 2.253 57.546 55.300 -0.012 0.000 1.114 143 M CB -0.305 32.299 32.600 0.007 0.000 1.361 143 M HN 0.718 nan 8.290 nan 0.000 0.408 144 H N 0.040 119.075 119.070 -0.059 0.000 2.387 144 H HA -0.087 4.462 4.556 -0.013 0.000 0.299 144 H C 1.921 177.204 175.328 -0.075 0.000 1.090 144 H CA 1.976 57.986 56.048 -0.064 0.000 1.332 144 H CB 0.093 29.828 29.762 -0.046 0.000 1.386 144 H HN 0.284 nan 8.280 nan 0.000 0.516 145 R N -0.502 119.947 120.500 -0.085 0.000 2.115 145 R HA -0.004 4.328 4.340 -0.012 0.000 0.226 145 R C 2.355 178.552 176.300 -0.171 0.000 1.100 145 R CA 1.253 57.258 56.100 -0.157 0.000 0.980 145 R CB -0.008 30.239 30.300 -0.088 0.000 0.875 145 R HN 0.392 nan 8.270 nan 0.000 0.445 146 I N 0.601 121.097 120.570 -0.123 0.000 2.252 146 I HA -0.263 3.899 4.170 -0.012 0.000 0.245 146 I C 2.311 178.357 176.117 -0.120 0.000 1.102 146 I CA 0.873 62.111 61.300 -0.104 0.000 1.385 146 I CB -0.131 37.825 38.000 -0.075 0.000 1.064 146 I HN 0.144 nan 8.210 nan 0.000 0.414 147 L N 0.247 121.382 121.223 -0.146 0.000 2.056 147 L HA -0.191 4.141 4.340 -0.012 0.000 0.207 147 L C 2.565 179.332 176.870 -0.173 0.000 1.078 147 L CA 1.681 56.441 54.840 -0.135 0.000 0.749 147 L CB -0.519 41.461 42.059 -0.132 0.000 0.901 147 L HN 0.170 nan 8.230 nan 0.000 0.433 148 Q N -0.120 119.509 119.800 -0.285 0.000 2.181 148 Q HA -0.132 4.200 4.340 -0.012 0.000 0.205 148 Q C 2.019 177.793 176.000 -0.378 0.000 0.980 148 Q CA 1.542 57.146 55.803 -0.332 0.000 0.862 148 Q CB -0.554 27.920 28.738 -0.439 0.000 0.905 148 Q HN 0.704 nan 8.270 nan 0.000 0.429 149 G N -0.085 108.535 108.800 -0.301 0.000 2.572 149 G HA2 -0.183 3.770 3.960 -0.012 0.000 0.216 149 G HA3 -0.183 3.770 3.960 -0.012 0.000 0.216 149 G C 1.322 176.166 174.900 -0.093 0.000 1.133 149 G CA 0.394 45.358 45.100 -0.226 0.000 0.791 149 G HN 0.247 nan 8.290 nan 0.000 0.538 150 E N 0.056 120.212 120.200 -0.073 0.000 2.140 150 E HA 0.139 4.481 4.350 -0.012 0.000 0.191 150 E C 2.555 179.157 176.600 0.004 0.000 0.973 150 E CA 0.220 56.605 56.400 -0.024 0.000 0.829 150 E CB -0.115 29.576 29.700 -0.015 0.000 0.781 150 E HN 0.391 nan 8.360 nan 0.000 0.466 151 L N -0.350 120.884 121.223 0.017 0.000 2.109 151 L HA -0.110 4.222 4.340 -0.012 0.000 0.207 151 L C 2.142 179.087 176.870 0.124 0.000 1.086 151 L CA 0.995 55.872 54.840 0.062 0.000 0.760 151 L CB -0.613 41.487 42.059 0.068 0.000 0.910 151 L HN 0.208 nan 8.230 nan 0.000 0.437 152 H N 0.030 119.072 119.070 -0.048 0.000 2.352 152 H HA -0.235 4.314 4.556 -0.012 0.000 0.299 152 H C 2.293 177.596 175.328 -0.042 0.000 1.097 152 H CA 1.802 57.825 56.048 -0.042 0.000 1.311 152 H CB -0.222 29.510 29.762 -0.050 0.000 1.377 152 H HN 0.312 nan 8.280 nan 0.000 0.504 153 Q N -0.085 119.762 119.800 0.079 0.000 2.084 153 Q HA -0.147 4.186 4.340 -0.012 0.000 0.202 153 Q C 2.368 178.353 176.000 -0.026 0.000 0.978 153 Q CA 1.770 57.576 55.803 0.006 0.000 0.844 153 Q CB -0.206 28.524 28.738 -0.013 0.000 0.898 153 Q HN 0.474 nan 8.270 nan 0.000 0.426 154 M N -0.159 119.434 119.600 -0.011 0.000 2.229 154 M HA -0.146 4.326 4.480 -0.012 0.000 0.264 154 M C 0.429 176.716 176.300 -0.021 0.000 1.063 154 M CA 1.566 56.852 55.300 -0.024 0.000 1.114 154 M CB 0.074 32.671 32.600 -0.005 0.000 1.387 154 M HN 0.211 nan 8.290 nan 0.000 0.420 155 D N 0.297 120.688 120.400 -0.016 0.000 2.317 155 D HA -0.005 4.628 4.640 -0.012 0.000 0.211 155 D C 1.497 177.782 176.300 -0.026 0.000 0.966 155 D CA 0.854 54.840 54.000 -0.024 0.000 0.876 155 D CB -0.017 40.750 40.800 -0.055 0.000 0.927 155 D HN 0.382 nan 8.370 nan 0.000 0.519 156 L N 0.401 121.601 121.223 -0.038 0.000 2.611 156 L HA 0.109 4.442 4.340 -0.012 0.000 0.229 156 L C 0.468 177.273 176.870 -0.108 0.000 1.137 156 L CA -0.097 54.719 54.840 -0.039 0.000 0.901 156 L CB 0.004 42.050 42.059 -0.021 0.000 1.098 156 L HN -0.150 nan 8.230 nan 0.000 0.456 157 N N 0.375 118.993 118.700 -0.138 0.000 2.497 157 N HA -0.014 4.719 4.740 -0.012 0.000 0.268 157 N C -0.157 175.241 175.510 -0.187 0.000 1.171 157 N CA 0.076 52.931 53.050 -0.325 0.000 0.948 157 N CB 0.457 38.757 38.487 -0.311 0.000 1.069 157 N HN 0.116 nan 8.380 nan 0.000 0.460 158 Y N -1.306 118.862 120.300 -0.220 0.000 4.753 158 Y HA -0.252 4.291 4.550 -0.012 0.000 0.232 158 Y C 0.172 176.218 175.900 0.243 0.000 1.029 158 Y CA 0.371 58.483 58.100 0.021 0.000 1.996 158 Y CB -1.128 37.372 38.460 0.066 0.000 1.602 158 Y HN 0.465 nan 8.280 nan 0.000 0.621 159 R N 1.882 122.549 120.500 0.278 0.000 2.210 159 R HA 0.170 4.502 4.340 -0.012 0.000 0.338 159 R C 0.694 177.211 176.300 0.363 0.000 1.062 159 R CA -0.050 56.211 56.100 0.267 0.000 0.902 159 R CB 0.867 31.247 30.300 0.134 0.000 1.050 159 R HN 0.531 nan 8.270 nan 0.000 0.461 160 E N 0.735 121.091 120.200 0.261 0.000 2.442 160 E HA -0.097 4.245 4.350 -0.012 0.000 0.195 160 E C 0.348 176.973 176.600 0.043 0.000 1.030 160 E CA 0.535 56.997 56.400 0.103 0.000 0.869 160 E CB 0.346 30.092 29.700 0.077 0.000 0.857 160 E HN 0.520 nan 8.360 nan 0.000 0.505 161 D N 1.038 121.475 120.400 0.061 0.000 2.413 161 D HA -0.058 4.575 4.640 -0.012 0.000 0.237 161 D C 0.432 176.751 176.300 0.031 0.000 1.171 161 D CA -0.200 53.815 54.000 0.026 0.000 0.839 161 D CB -0.471 40.340 40.800 0.019 0.000 0.950 161 D HN 0.190 nan 8.370 nan 0.000 0.499 162 I N 2.396 122.999 120.570 0.055 0.000 2.578 162 I HA -0.037 4.125 4.170 -0.012 0.000 0.286 162 I C 0.397 176.530 176.117 0.027 0.000 1.126 162 I CA 0.013 61.350 61.300 0.062 0.000 1.380 162 I CB 0.305 38.375 38.000 0.116 0.000 1.408 162 I HN 0.001 nan 8.210 nan 0.000 0.532 163 T N 4.013 118.586 114.554 0.032 0.000 2.882 163 T HA 0.125 4.468 4.350 -0.012 0.000 0.287 163 T C 0.911 175.640 174.700 0.050 0.000 1.014 163 T CA -0.788 61.326 62.100 0.022 0.000 1.049 163 T CB 1.685 70.565 68.868 0.021 0.000 1.001 163 T HN 0.641 nan 8.240 nan 0.000 0.525 164 L N 1.143 122.387 121.223 0.035 0.000 2.046 164 L HA 0.047 4.379 4.340 -0.012 0.000 0.208 164 L C 2.218 179.163 176.870 0.126 0.000 1.077 164 L CA 2.327 57.207 54.840 0.068 0.000 0.747 164 L CB -1.243 40.838 42.059 0.037 0.000 0.896 164 L HN 1.007 nan 8.230 nan 0.000 0.432 165 D N -0.426 120.025 120.400 0.086 0.000 2.126 165 D HA -0.275 4.357 4.640 -0.012 0.000 0.190 165 D C 2.107 178.460 176.300 0.089 0.000 1.001 165 D CA 1.868 55.916 54.000 0.081 0.000 0.841 165 D CB -0.152 40.680 40.800 0.053 0.000 0.949 165 D HN 0.446 nan 8.370 nan 0.000 0.446 166 A N -1.027 121.844 122.820 0.086 0.000 1.940 166 A HA -0.181 4.132 4.320 -0.012 0.000 0.219 166 A C 2.274 179.928 177.584 0.118 0.000 1.176 166 A CA 1.704 53.791 52.037 0.084 0.000 0.631 166 A CB -1.322 17.714 19.000 0.059 0.000 0.814 166 A HN 0.605 nan 8.150 nan 0.000 0.446 167 Y N 0.283 120.590 120.300 0.011 0.000 2.200 167 Y HA -0.076 4.467 4.550 -0.012 0.000 0.290 167 Y C 1.897 177.791 175.900 -0.010 0.000 1.137 167 Y CA 1.672 59.772 58.100 0.001 0.000 1.163 167 Y CB -0.207 38.247 38.460 -0.010 0.000 0.988 167 Y HN 0.209 nan 8.280 nan 0.000 0.518 168 L N 0.144 121.393 121.223 0.042 0.000 2.027 168 L HA -0.245 4.088 4.340 -0.012 0.000 0.206 168 L C 2.087 178.903 176.870 -0.089 0.000 1.074 168 L CA 1.375 56.176 54.840 -0.065 0.000 0.745 168 L CB -0.713 41.375 42.059 0.048 0.000 0.898 168 L HN 0.241 nan 8.230 nan 0.000 0.433 169 N N -0.155 118.539 118.700 -0.010 0.000 2.149 169 N HA -0.230 4.503 4.740 -0.012 0.000 0.188 169 N C 1.710 177.201 175.510 -0.033 0.000 1.019 169 N CA 1.200 54.256 53.050 0.009 0.000 0.857 169 N CB -0.275 38.274 38.487 0.104 0.000 0.997 169 N HN 0.423 nan 8.380 nan 0.000 0.426 170 E N 1.331 121.510 120.200 -0.036 0.000 2.015 170 E HA -0.138 4.205 4.350 -0.012 0.000 0.191 170 E C 2.022 178.523 176.600 -0.164 0.000 0.991 170 E CA 1.101 57.459 56.400 -0.071 0.000 0.802 170 E CB -0.077 29.588 29.700 -0.058 0.000 0.759 170 E HN 0.491 nan 8.360 nan 0.000 0.447 171 I N -1.500 118.900 120.570 -0.283 0.000 2.676 171 I HA 0.004 4.167 4.170 -0.012 0.000 0.259 171 I C 2.355 178.368 176.117 -0.173 0.000 1.194 171 I CA 1.222 62.355 61.300 -0.278 0.000 1.473 171 I CB -0.270 37.444 38.000 -0.476 0.000 1.096 171 I HN 0.012 nan 8.210 nan 0.000 0.443 172 A N 1.816 124.541 122.820 -0.158 0.000 1.969 172 A HA 0.055 4.367 4.320 -0.012 0.000 0.218 172 A C 2.351 179.883 177.584 -0.086 0.000 1.169 172 A CA 1.629 53.604 52.037 -0.103 0.000 0.635 172 A CB -1.344 17.607 19.000 -0.083 0.000 0.810 172 A HN 0.543 nan 8.150 nan 0.000 0.445 173 G N -0.770 107.961 108.800 -0.115 0.000 2.408 173 G HA2 -0.122 3.831 3.960 -0.012 0.000 0.213 173 G HA3 -0.122 3.831 3.960 -0.012 0.000 0.213 173 G C 1.656 176.507 174.900 -0.081 0.000 1.177 173 G CA 0.870 45.897 45.100 -0.121 0.000 0.802 173 G HN 0.480 nan 8.290 nan 0.000 0.533 174 K N -0.426 119.927 120.400 -0.077 0.000 2.057 174 K HA -0.037 4.276 4.320 -0.012 0.000 0.206 174 K C 2.090 178.703 176.600 0.022 0.000 1.050 174 K CA 1.678 57.944 56.287 -0.035 0.000 0.935 174 K CB 0.047 32.520 32.500 -0.045 0.000 0.715 174 K HN 0.317 nan 8.250 nan 0.000 0.439 175 T N -1.167 113.407 114.554 0.034 0.000 3.028 175 T HA 0.200 4.542 4.350 -0.012 0.000 0.250 175 T C 1.422 176.240 174.700 0.197 0.000 0.979 175 T CA 0.347 62.529 62.100 0.136 0.000 1.004 175 T CB 0.501 69.458 68.868 0.147 0.000 1.120 175 T HN 0.217 nan 8.240 nan 0.000 0.482 176 A N 1.352 124.226 122.820 0.090 0.000 2.021 176 A HA 0.123 4.436 4.320 -0.012 0.000 0.216 176 A C 2.034 179.687 177.584 0.115 0.000 1.163 176 A CA 1.289 53.384 52.037 0.097 0.000 0.676 176 A CB -0.305 18.681 19.000 -0.024 0.000 0.818 176 A HN 0.360 nan 8.150 nan 0.000 0.453 177 E N 0.380 120.608 120.200 0.046 0.000 2.110 177 E HA -0.104 4.238 4.350 -0.012 0.000 0.193 177 E C 1.737 178.338 176.600 0.002 0.000 0.988 177 E CA 0.997 57.398 56.400 0.001 0.000 0.804 177 E CB -0.382 29.297 29.700 -0.034 0.000 0.745 177 E HN 0.578 nan 8.360 nan 0.000 0.458 178 L N -0.575 120.648 121.223 0.001 0.000 2.141 178 L HA -0.120 4.213 4.340 -0.012 0.000 0.209 178 L C 1.902 178.674 176.870 -0.163 0.000 1.094 178 L CA 0.809 55.593 54.840 -0.093 0.000 0.763 178 L CB -0.256 41.701 42.059 -0.171 0.000 0.908 178 L HN 0.211 nan 8.230 nan 0.000 0.437 179 F N -0.498 119.386 119.950 -0.111 0.000 2.146 179 F HA -0.169 4.350 4.527 -0.013 0.000 0.298 179 F C 2.588 178.304 175.800 -0.141 0.000 1.096 179 F CA 1.176 59.081 58.000 -0.158 0.000 1.275 179 F CB -0.669 38.189 39.000 -0.238 0.000 1.008 179 F HN 0.017 nan 8.300 nan 0.000 0.480 180 A N -0.039 122.821 122.820 0.067 0.000 1.902 180 A HA -0.187 4.125 4.320 -0.012 0.000 0.217 180 A C 2.098 179.665 177.584 -0.029 0.000 1.181 180 A CA 1.670 53.695 52.037 -0.021 0.000 0.623 180 A CB -1.118 17.856 19.000 -0.043 0.000 0.818 180 A HN 0.367 nan 8.150 nan 0.000 0.443 181 L N -0.042 121.164 121.223 -0.028 0.000 2.046 181 L HA -0.117 4.215 4.340 -0.012 0.000 0.208 181 L C 2.532 179.433 176.870 0.051 0.000 1.077 181 L CA 2.527 57.354 54.840 -0.021 0.000 0.747 181 L CB -0.634 41.395 42.059 -0.050 0.000 0.896 181 L HN 0.303 nan 8.230 nan 0.000 0.432 182 S N -1.041 114.694 115.700 0.059 0.000 2.359 182 S HA -0.257 4.206 4.470 -0.012 0.000 0.222 182 S C 2.040 176.723 174.600 0.140 0.000 1.038 182 S CA 1.711 60.017 58.200 0.177 0.000 1.051 182 S CB -0.924 62.348 63.200 0.119 0.000 0.944 182 S HN 0.674 nan 8.310 nan 0.000 0.433 183 C N 0.078 119.363 119.300 -0.026 0.000 2.429 183 C HA -0.065 4.387 4.460 -0.012 0.000 0.277 183 C C 2.378 177.144 174.990 -0.375 0.000 1.262 183 C CA 0.505 59.298 59.018 -0.376 0.000 1.733 183 C CB -1.415 25.905 27.740 -0.700 0.000 2.010 183 C HN 0.688 nan 8.230 nan 0.000 0.483 184 Y N 1.463 121.588 120.300 -0.293 0.000 2.163 184 Y HA -0.170 4.375 4.550 -0.008 0.000 0.288 184 Y C 2.694 178.493 175.900 -0.168 0.000 1.136 184 Y CA 1.673 59.637 58.100 -0.227 0.000 1.147 184 Y CB -0.422 37.935 38.460 -0.172 0.000 0.987 184 Y HN 0.280 nan 8.280 nan 0.000 0.509 185 Q N -0.222 119.564 119.800 -0.023 0.000 2.079 185 Q HA -0.109 4.224 4.340 -0.012 0.000 0.200 185 Q C 2.537 178.373 176.000 -0.274 0.000 0.974 185 Q CA 1.381 57.168 55.803 -0.027 0.000 0.840 185 Q CB -1.052 27.836 28.738 0.251 0.000 0.898 185 Q HN 0.647 nan 8.270 nan 0.000 0.430 186 G N 0.850 109.272 108.800 -0.629 0.000 2.440 186 G HA2 -0.222 3.731 3.960 -0.012 0.000 0.218 186 G HA3 -0.222 3.731 3.960 -0.012 0.000 0.218 186 G C 1.529 176.129 174.900 -0.500 0.000 1.154 186 G CA 1.340 45.722 45.100 -1.196 0.000 0.767 186 G HN 0.459 nan 8.290 nan 0.000 0.552 187 A N -0.243 122.406 122.820 -0.285 0.000 1.930 187 A HA 0.082 4.395 4.320 -0.012 0.000 0.215 187 A C 2.274 179.728 177.584 -0.217 0.000 1.176 187 A CA 1.994 53.951 52.037 -0.134 0.000 0.632 187 A CB -0.293 18.670 19.000 -0.063 0.000 0.819 187 A HN 0.403 nan 8.150 nan 0.000 0.445 188 Q N -0.156 119.428 119.800 -0.361 0.000 2.123 188 Q HA 0.053 4.385 4.340 -0.012 0.000 0.199 188 Q C 1.836 177.718 176.000 -0.197 0.000 0.966 188 Q CA 1.193 56.789 55.803 -0.345 0.000 0.845 188 Q CB -0.384 28.005 28.738 -0.581 0.000 0.907 188 Q HN 0.641 nan 8.270 nan 0.000 0.439 189 L N -0.365 120.753 121.223 -0.176 0.000 2.046 189 L HA -0.114 4.218 4.340 -0.012 0.000 0.208 189 L C 2.152 178.971 176.870 -0.085 0.000 1.077 189 L CA 1.129 55.911 54.840 -0.095 0.000 0.747 189 L CB -0.559 41.471 42.059 -0.048 0.000 0.896 189 L HN 0.274 nan 8.230 nan 0.000 0.432 190 A N -0.357 122.397 122.820 -0.112 0.000 2.206 190 A HA 0.187 4.500 4.320 -0.012 0.000 0.211 190 A C 1.616 179.175 177.584 -0.042 0.000 1.158 190 A CA 0.718 52.715 52.037 -0.066 0.000 0.761 190 A CB -0.671 18.290 19.000 -0.065 0.000 0.801 190 A HN 0.539 nan 8.150 nan 0.000 0.473 191 G N -1.046 107.718 108.800 -0.060 0.000 2.272 191 G HA2 0.089 4.041 3.960 -0.012 0.000 0.280 191 G HA3 0.089 4.041 3.960 -0.012 0.000 0.280 191 G C 0.442 175.329 174.900 -0.021 0.000 1.067 191 G CA 0.452 45.525 45.100 -0.045 0.000 0.902 191 G HN 1.551 nan 8.290 nan 0.000 0.500 192 A N 0.339 123.150 122.820 -0.015 0.000 2.475 192 A HA 0.626 4.938 4.320 -0.012 0.000 0.239 192 A C -0.621 176.962 177.584 -0.002 0.000 1.087 192 A CA -0.087 51.969 52.037 0.031 0.000 0.779 192 A CB 0.193 19.233 19.000 0.066 0.000 1.036 192 A HN 0.404 nan 8.150 nan 0.000 0.506 193 P HA 0.097 nan 4.420 nan 0.000 0.274 193 P C 0.329 177.611 177.300 -0.030 0.000 1.237 193 P CA -0.308 62.788 63.100 -0.007 0.000 0.793 193 P CB 0.479 32.182 31.700 0.005 0.000 0.977 194 Q N 0.896 120.681 119.800 -0.025 0.000 2.152 194 Q HA -0.149 4.183 4.340 -0.012 0.000 0.206 194 Q C 2.019 178.001 176.000 -0.030 0.000 0.985 194 Q CA 2.315 58.103 55.803 -0.026 0.000 0.863 194 Q CB -0.925 27.805 28.738 -0.014 0.000 0.904 194 Q HN 0.667 nan 8.270 nan 0.000 0.422 195 S N -0.846 114.835 115.700 -0.033 0.000 2.447 195 S HA -0.063 4.399 4.470 -0.012 0.000 0.233 195 S C 2.002 176.560 174.600 -0.069 0.000 1.006 195 S CA 1.056 59.233 58.200 -0.039 0.000 0.957 195 S CB -0.203 62.977 63.200 -0.032 0.000 0.773 195 S HN 0.121 nan 8.310 nan 0.000 0.507 196 V N 1.631 121.483 119.914 -0.103 0.000 2.346 196 V HA 0.040 4.153 4.120 -0.012 0.000 0.244 196 V C 2.439 178.478 176.094 -0.092 0.000 1.037 196 V CA 1.478 63.680 62.300 -0.163 0.000 1.029 196 V CB -0.603 31.063 31.823 -0.262 0.000 0.663 196 V HN 0.463 nan 8.190 nan 0.000 0.454 197 I N 0.444 120.964 120.570 -0.083 0.000 2.286 197 I HA -0.235 3.927 4.170 -0.012 0.000 0.248 197 I C 1.975 178.089 176.117 -0.005 0.000 1.115 197 I CA 1.504 62.752 61.300 -0.085 0.000 1.392 197 I CB -0.397 37.535 38.000 -0.113 0.000 1.065 197 I HN 0.306 nan 8.210 nan 0.000 0.418 198 D N 0.411 120.808 120.400 -0.005 0.000 2.378 198 D HA -0.087 4.546 4.640 -0.012 0.000 0.222 198 D C 2.007 178.309 176.300 0.003 0.000 0.980 198 D CA 0.846 54.853 54.000 0.012 0.000 0.907 198 D CB -0.025 40.776 40.800 0.002 0.000 0.899 198 D HN 0.297 nan 8.370 nan 0.000 0.527 199 R N -0.846 119.648 120.500 -0.010 0.000 2.404 199 R HA 0.058 4.391 4.340 -0.012 0.000 0.237 199 R C 1.928 178.212 176.300 -0.027 0.000 0.907 199 R CA 0.403 56.499 56.100 -0.006 0.000 1.063 199 R CB 0.465 30.768 30.300 0.006 0.000 1.134 199 R HN 0.145 nan 8.270 nan 0.000 0.529 200 T N -0.818 113.684 114.554 -0.086 0.000 2.746 200 T HA -0.192 4.150 4.350 -0.012 0.000 0.267 200 T C 1.898 176.497 174.700 -0.169 0.000 1.039 200 T CA 1.055 62.992 62.100 -0.272 0.000 1.142 200 T CB -0.120 68.528 68.868 -0.366 0.000 0.866 200 T HN 0.161 nan 8.240 nan 0.000 0.444 201 R N 1.623 122.084 120.500 -0.063 0.000 2.066 201 R HA -0.095 4.237 4.340 -0.012 0.000 0.232 201 R C 1.916 178.184 176.300 -0.053 0.000 1.131 201 R CA 1.997 58.055 56.100 -0.070 0.000 0.955 201 R CB -0.506 29.737 30.300 -0.095 0.000 0.851 201 R HN 0.419 nan 8.270 nan 0.000 0.432 202 D N 0.211 120.591 120.400 -0.033 0.000 2.144 202 D HA -0.136 4.497 4.640 -0.012 0.000 0.199 202 D C 1.789 178.089 176.300 0.001 0.000 0.984 202 D CA 1.491 55.485 54.000 -0.011 0.000 0.834 202 D CB 0.007 40.805 40.800 -0.003 0.000 0.955 202 D HN 0.283 nan 8.370 nan 0.000 0.465 203 I N 0.759 121.330 120.570 0.002 0.000 2.179 203 I HA -0.173 3.989 4.170 -0.012 0.000 0.242 203 I C 2.542 178.647 176.117 -0.019 0.000 1.088 203 I CA 1.416 62.736 61.300 0.035 0.000 1.357 203 I CB -0.475 37.605 38.000 0.133 0.000 1.051 203 I HN 0.089 nan 8.210 nan 0.000 0.409 204 G N 1.075 109.837 108.800 -0.064 0.000 2.418 204 G HA2 -0.193 3.759 3.960 -0.012 0.000 0.217 204 G HA3 -0.193 3.759 3.960 -0.012 0.000 0.217 204 G C 1.592 176.456 174.900 -0.061 0.000 1.158 204 G CA 0.437 45.493 45.100 -0.073 0.000 0.771 204 G HN 0.171 nan 8.290 nan 0.000 0.545 205 I N 1.958 122.507 120.570 -0.036 0.000 2.163 205 I HA -0.156 4.006 4.170 -0.012 0.000 0.243 205 I C 3.259 179.367 176.117 -0.015 0.000 1.085 205 I CA 1.268 62.554 61.300 -0.022 0.000 1.347 205 I CB -1.336 36.661 38.000 -0.004 0.000 1.044 205 I HN 0.266 nan 8.210 nan 0.000 0.408 206 A N 0.959 123.797 122.820 0.030 0.000 1.877 206 A HA -0.173 4.140 4.320 -0.012 0.000 0.216 206 A C 2.391 179.988 177.584 0.022 0.000 1.186 206 A CA 1.469 53.578 52.037 0.121 0.000 0.620 206 A CB -0.790 18.279 19.000 0.115 0.000 0.822 206 A HN 0.373 nan 8.150 nan 0.000 0.443 207 I N -0.354 120.150 120.570 -0.111 0.000 2.179 207 I HA -0.202 3.960 4.170 -0.012 0.000 0.242 207 I C 2.712 178.557 176.117 -0.454 0.000 1.088 207 I CA 1.174 62.319 61.300 -0.258 0.000 1.357 207 I CB -0.613 37.141 38.000 -0.411 0.000 1.051 207 I HN 0.403 nan 8.210 nan 0.000 0.409 208 G N -0.116 108.340 108.800 -0.574 0.000 2.418 208 G HA2 -0.239 3.714 3.960 -0.012 0.000 0.217 208 G HA3 -0.239 3.714 3.960 -0.012 0.000 0.217 208 G C 1.734 176.503 174.900 -0.218 0.000 1.158 208 G CA 0.940 45.699 45.100 -0.568 0.000 0.771 208 G HN 0.396 nan 8.290 nan 0.000 0.545 209 C N 0.891 120.079 119.300 -0.187 0.000 2.413 209 C HA 0.100 4.553 4.460 -0.012 0.000 0.276 209 C C 3.565 178.421 174.990 -0.222 0.000 1.236 209 C CA 1.039 59.907 59.018 -0.250 0.000 1.735 209 C CB -1.006 26.489 27.740 -0.409 0.000 2.031 209 C HN 0.579 nan 8.230 nan 0.000 0.474 210 A N -0.828 121.912 122.820 -0.135 0.000 1.883 210 A HA -0.263 4.050 4.320 -0.012 0.000 0.217 210 A C 2.013 179.594 177.584 -0.005 0.000 1.186 210 A CA 2.034 54.054 52.037 -0.027 0.000 0.624 210 A CB -1.081 17.955 19.000 0.060 0.000 0.822 210 A HN 0.690 nan 8.150 nan 0.000 0.444 211 Y N 0.216 120.414 120.300 -0.170 0.000 2.165 211 Y HA -0.261 4.283 4.550 -0.009 0.000 0.286 211 Y C 2.578 178.447 175.900 -0.051 0.000 1.155 211 Y CA 2.448 60.470 58.100 -0.130 0.000 1.164 211 Y CB -0.337 37.960 38.460 -0.271 0.000 0.978 211 Y HN 0.412 nan 8.280 nan 0.000 0.513 212 Q N 0.184 119.963 119.800 -0.036 0.000 2.079 212 Q HA -0.174 4.159 4.340 -0.012 0.000 0.200 212 Q C 2.197 178.171 176.000 -0.043 0.000 0.974 212 Q CA 2.169 57.933 55.803 -0.065 0.000 0.840 212 Q CB -0.389 28.323 28.738 -0.044 0.000 0.898 212 Q HN 0.615 nan 8.270 nan 0.000 0.430 213 M N -0.752 118.840 119.600 -0.014 0.000 2.108 213 M HA -0.193 4.280 4.480 -0.012 0.000 0.261 213 M C 1.756 178.061 176.300 0.008 0.000 1.066 213 M CA 1.243 56.568 55.300 0.041 0.000 1.107 213 M CB -0.269 32.346 32.600 0.025 0.000 1.356 213 M HN 0.210 nan 8.290 nan 0.000 0.406 214 L N 0.091 121.289 121.223 -0.042 0.000 2.191 214 L HA -0.212 4.121 4.340 -0.012 0.000 0.212 214 L C 1.770 178.594 176.870 -0.076 0.000 1.103 214 L CA 1.454 56.262 54.840 -0.053 0.000 0.769 214 L CB -0.589 41.428 42.059 -0.070 0.000 0.908 214 L HN 0.215 nan 8.230 nan 0.000 0.438 215 D N -0.707 119.620 120.400 -0.122 0.000 2.149 215 D HA -0.137 4.496 4.640 -0.012 0.000 0.201 215 D C 1.736 178.033 176.300 -0.005 0.000 0.972 215 D CA 0.915 54.859 54.000 -0.094 0.000 0.835 215 D CB -0.060 40.660 40.800 -0.134 0.000 0.966 215 D HN 0.251 nan 8.370 nan 0.000 0.476 216 D N 0.118 120.542 120.400 0.040 0.000 2.144 216 D HA -0.066 4.566 4.640 -0.012 0.000 0.200 216 D C 2.180 178.563 176.300 0.139 0.000 0.978 216 D CA 0.338 54.405 54.000 0.112 0.000 0.833 216 D CB -0.166 40.720 40.800 0.144 0.000 0.961 216 D HN 0.253 nan 8.370 nan 0.000 0.470 217 I N 0.407 121.027 120.570 0.083 0.000 2.179 217 I HA -0.232 3.930 4.170 -0.012 0.000 0.242 217 I C 2.205 178.377 176.117 0.092 0.000 1.088 217 I CA 0.814 62.166 61.300 0.086 0.000 1.357 217 I CB -0.118 37.909 38.000 0.045 0.000 1.051 217 I HN -0.018 nan 8.210 nan 0.000 0.409 218 L N 0.141 121.391 121.223 0.046 0.000 2.353 218 L HA -0.206 4.127 4.340 -0.012 0.000 0.220 218 L C 1.936 178.811 176.870 0.008 0.000 1.133 218 L CA 0.738 55.593 54.840 0.024 0.000 0.798 218 L CB -0.732 41.327 42.059 0.001 0.000 0.922 218 L HN 0.288 nan 8.230 nan 0.000 0.445 219 D N -0.052 120.351 120.400 0.006 0.000 2.084 219 D HA -0.201 4.432 4.640 -0.012 0.000 0.194 219 D C 1.689 177.866 176.300 -0.206 0.000 0.990 219 D CA 1.779 55.706 54.000 -0.121 0.000 0.826 219 D CB -0.163 40.539 40.800 -0.164 0.000 0.971 219 D HN 0.343 nan 8.370 nan 0.000 0.453 220 Y N 0.491 120.801 120.300 0.017 0.000 2.466 220 Y HA 0.393 4.936 4.550 -0.013 0.000 0.272 220 Y C 1.116 177.026 175.900 0.016 0.000 1.169 220 Y CA -0.364 57.749 58.100 0.021 0.000 1.285 220 Y CB 0.067 38.541 38.460 0.023 0.000 1.078 220 Y HN -0.115 nan 8.280 nan 0.000 0.523 221 A N -0.052 122.837 122.820 0.115 0.000 2.275 221 A HA 0.654 4.967 4.320 -0.012 0.000 0.282 221 A C 1.451 179.061 177.584 0.045 0.000 1.275 221 A CA 0.335 52.416 52.037 0.074 0.000 0.842 221 A CB -0.752 18.279 19.000 0.052 0.000 1.280 221 A HN 0.535 nan 8.150 nan 0.000 0.508 222 G N -0.521 108.298 108.800 0.032 0.000 2.556 222 G HA2 -0.211 3.742 3.960 -0.012 0.000 0.283 222 G HA3 -0.211 3.742 3.960 -0.012 0.000 0.283 222 G C -0.558 174.353 174.900 0.018 0.000 1.177 222 G CA 0.459 45.571 45.100 0.019 0.000 0.978 222 G HN 1.074 nan 8.290 nan 0.000 0.554 223 D N 3.203 123.610 120.400 0.011 0.000 2.380 223 D HA 0.427 5.059 4.640 -0.012 0.000 0.230 223 D C -1.072 175.235 176.300 0.012 0.000 1.154 223 D CA -0.990 53.015 54.000 0.009 0.000 0.859 223 D CB 1.376 42.179 40.800 0.004 0.000 1.045 223 D HN 0.236 nan 8.370 nan 0.000 0.495 224 P HA -0.115 nan 4.420 nan 0.000 0.216 224 P C 1.023 178.328 177.300 0.007 0.000 1.153 224 P CA 0.901 64.012 63.100 0.019 0.000 0.844 224 P CB 0.558 32.263 31.700 0.009 0.000 0.787 225 K N -1.235 119.163 120.400 -0.004 0.000 2.426 225 K HA 0.103 4.416 4.320 -0.012 0.000 0.193 225 K C 0.805 177.404 176.600 -0.001 0.000 1.028 225 K CA 0.125 56.406 56.287 -0.010 0.000 1.047 225 K CB 0.224 32.713 32.500 -0.019 0.000 0.821 225 K HN 0.079 nan 8.250 nan 0.000 0.513 226 R N 0.633 121.135 120.500 0.003 0.000 2.514 226 R HA 0.213 4.546 4.340 -0.012 0.000 0.301 226 R C -0.504 175.799 176.300 0.006 0.000 0.962 226 R CA -0.428 55.675 56.100 0.004 0.000 0.882 226 R CB 1.815 32.116 30.300 0.002 0.000 1.143 226 R HN -0.090 nan 8.270 nan 0.000 0.452 227 T N 3.324 117.883 114.554 0.008 0.000 2.940 227 T HA 0.024 4.366 4.350 -0.012 0.000 0.309 227 T C 0.136 174.833 174.700 -0.006 0.000 1.056 227 T CA 0.080 62.184 62.100 0.007 0.000 1.137 227 T CB 0.540 69.415 68.868 0.011 0.000 0.976 227 T HN 0.201 nan 8.240 nan 0.000 0.547 228 Q N 2.397 122.186 119.800 -0.018 0.000 2.282 228 Q HA 0.302 4.635 4.340 -0.012 0.000 0.260 228 Q C 0.850 176.828 176.000 -0.036 0.000 0.964 228 Q CA -0.586 55.194 55.803 -0.038 0.000 0.880 228 Q CB 2.039 30.730 28.738 -0.078 0.000 1.286 228 Q HN 0.630 nan 8.270 nan 0.000 0.445 229 K N 1.485 121.867 120.400 -0.030 0.000 2.057 229 K HA -0.115 4.198 4.320 -0.012 0.000 0.206 229 K C -0.816 175.764 176.600 -0.032 0.000 1.050 229 K CA 1.433 57.706 56.287 -0.023 0.000 0.935 229 K CB -0.521 31.971 32.500 -0.014 0.000 0.715 229 K HN 0.380 nan 8.250 nan 0.000 0.439 230 P HA -0.064 nan 4.420 nan 0.000 0.218 230 P C 1.258 178.515 177.300 -0.072 0.000 1.152 230 P CA 0.794 63.861 63.100 -0.054 0.000 0.826 230 P CB 0.128 31.791 31.700 -0.062 0.000 0.790 231 V N -0.122 119.722 119.914 -0.117 0.000 2.548 231 V HA -0.166 3.947 4.120 -0.012 0.000 0.249 231 V C 2.397 178.466 176.094 -0.041 0.000 1.055 231 V CA 1.086 63.300 62.300 -0.143 0.000 1.065 231 V CB -1.237 30.415 31.823 -0.286 0.000 0.681 231 V HN 0.050 nan 8.190 nan 0.000 0.462 232 L N 0.170 121.379 121.223 -0.023 0.000 2.042 232 L HA -0.207 4.125 4.340 -0.012 0.000 0.210 232 L C 2.491 179.373 176.870 0.020 0.000 1.076 232 L CA 2.067 56.913 54.840 0.011 0.000 0.749 232 L CB -0.132 41.932 42.059 0.009 0.000 0.893 232 L HN 0.310 nan 8.230 nan 0.000 0.432 233 E N -0.419 119.784 120.200 0.004 0.000 2.216 233 E HA -0.188 4.155 4.350 -0.012 0.000 0.192 233 E C 1.613 178.210 176.600 -0.005 0.000 0.988 233 E CA 1.112 57.514 56.400 0.004 0.000 0.834 233 E CB 0.108 29.806 29.700 -0.003 0.000 0.772 233 E HN 0.528 nan 8.360 nan 0.000 0.479 234 D N -0.464 119.931 120.400 -0.008 0.000 2.097 234 D HA -0.089 4.543 4.640 -0.012 0.000 0.197 234 D C 1.686 177.987 176.300 0.001 0.000 0.984 234 D CA 0.872 54.863 54.000 -0.015 0.000 0.826 234 D CB 0.051 40.854 40.800 0.005 0.000 0.973 234 D HN 0.164 nan 8.370 nan 0.000 0.460 235 L N 0.103 121.372 121.223 0.076 0.000 2.093 235 L HA -0.046 4.287 4.340 -0.012 0.000 0.208 235 L C 2.386 179.352 176.870 0.160 0.000 1.085 235 L CA 0.960 55.903 54.840 0.172 0.000 0.755 235 L CB -0.211 41.965 42.059 0.196 0.000 0.904 235 L HN -0.020 nan 8.230 nan 0.000 0.435 236 R N -1.050 119.520 120.500 0.116 0.000 2.148 236 R HA -0.084 4.249 4.340 -0.012 0.000 0.223 236 R C 2.401 178.804 176.300 0.171 0.000 1.088 236 R CA 1.165 57.358 56.100 0.154 0.000 0.985 236 R CB -0.183 30.179 30.300 0.103 0.000 0.880 236 R HN 0.141 nan 8.270 nan 0.000 0.451 237 S N -0.766 114.932 115.700 -0.003 0.000 2.527 237 S HA 0.065 4.527 4.470 -0.012 0.000 0.222 237 S C 1.019 175.188 174.600 -0.719 0.000 0.985 237 S CA 0.771 58.877 58.200 -0.156 0.000 0.921 237 S CB 0.267 63.391 63.200 -0.127 0.000 0.772 237 S HN 0.604 nan 8.310 nan 0.000 0.529 238 G N 0.564 108.947 108.800 -0.695 0.000 2.165 238 G HA2 -0.188 3.765 3.960 -0.012 0.000 0.226 238 G HA3 -0.188 3.765 3.960 -0.012 0.000 0.226 238 G C -0.181 174.044 174.900 -1.124 0.000 1.035 238 G CA 0.081 44.479 45.100 -1.170 0.000 0.744 238 G HN 0.486 nan 8.290 nan 0.000 0.501 239 V N 1.341 120.861 119.914 -0.656 0.000 2.333 239 V HA 0.485 4.597 4.120 -0.012 0.000 0.274 239 V C -0.332 175.634 176.094 -0.213 0.000 1.028 239 V CA -0.803 61.248 62.300 -0.414 0.000 0.851 239 V CB 0.596 32.308 31.823 -0.186 0.000 1.000 239 V HN 0.268 nan 8.190 nan 0.000 0.456 240 Y N 3.300 123.602 120.300 0.002 0.000 2.717 240 Y HA 0.429 4.971 4.550 -0.012 0.000 0.329 240 Y C 1.044 176.957 175.900 0.022 0.000 1.017 240 Y CA -1.167 56.939 58.100 0.011 0.000 1.275 240 Y CB 0.785 39.221 38.460 -0.041 0.000 1.109 240 Y HN 0.694 nan 8.280 nan 0.000 0.511 241 S N 1.244 117.076 115.700 0.220 0.000 2.608 241 S HA 0.112 4.574 4.470 -0.012 0.000 0.261 241 S C 1.324 175.902 174.600 -0.036 0.000 1.314 241 S CA -0.710 57.593 58.200 0.172 0.000 0.992 241 S CB 0.853 64.198 63.200 0.243 0.000 0.935 241 S HN 0.637 nan 8.310 nan 0.000 0.564 242 L N 1.564 122.682 121.223 -0.175 0.000 2.034 242 L HA -0.005 4.327 4.340 -0.012 0.000 0.217 242 L C -1.047 175.641 176.870 -0.303 0.000 1.077 242 L CA 2.233 56.814 54.840 -0.433 0.000 0.769 242 L CB -1.707 40.105 42.059 -0.413 0.000 0.890 242 L HN 0.583 nan 8.230 nan 0.000 0.435 243 P HA -0.143 nan 4.420 nan 0.000 0.218 243 P C 1.860 178.886 177.300 -0.457 0.000 1.149 243 P CA 1.071 63.972 63.100 -0.333 0.000 0.817 243 P CB -0.065 31.415 31.700 -0.367 0.000 0.785 244 L N 0.125 120.983 121.223 -0.609 0.000 2.044 244 L HA -0.090 4.243 4.340 -0.012 0.000 0.205 244 L C 2.018 178.626 176.870 -0.437 0.000 1.075 244 L CA 1.639 56.160 54.840 -0.532 0.000 0.747 244 L CB -1.575 40.251 42.059 -0.389 0.000 0.903 244 L HN -0.120 nan 8.230 nan 0.000 0.435 245 L N -1.909 119.125 121.223 -0.314 0.000 2.201 245 L HA -0.095 4.238 4.340 -0.012 0.000 0.212 245 L C 2.068 178.793 176.870 -0.243 0.000 1.105 245 L CA 1.700 56.382 54.840 -0.263 0.000 0.775 245 L CB -1.026 40.916 42.059 -0.195 0.000 0.913 245 L HN 0.226 nan 8.230 nan 0.000 0.440 246 L N -0.616 120.470 121.223 -0.228 0.000 2.217 246 L HA -0.027 4.305 4.340 -0.012 0.000 0.211 246 L C 2.301 179.133 176.870 -0.062 0.000 1.107 246 L CA 0.851 55.608 54.840 -0.139 0.000 0.783 246 L CB -0.380 41.614 42.059 -0.108 0.000 0.919 246 L HN 0.311 nan 8.230 nan 0.000 0.442 247 S N -0.406 115.231 115.700 -0.104 0.000 2.478 247 S HA 0.062 4.525 4.470 -0.012 0.000 0.222 247 S C 1.907 176.476 174.600 -0.051 0.000 1.008 247 S CA 0.310 58.538 58.200 0.046 0.000 0.928 247 S CB 0.041 63.279 63.200 0.064 0.000 0.781 247 S HN 0.269 nan 8.310 nan 0.000 0.518 248 L N 1.131 122.140 121.223 -0.357 0.000 2.081 248 L HA -0.141 4.191 4.340 -0.012 0.000 0.212 248 L C 2.426 179.257 176.870 -0.064 0.000 1.080 248 L CA 1.002 55.640 54.840 -0.337 0.000 0.754 248 L CB -0.636 41.209 42.059 -0.356 0.000 0.893 248 L HN 0.253 nan 8.230 nan 0.000 0.433 249 S N -1.506 114.116 115.700 -0.130 0.000 2.402 249 S HA -0.186 4.277 4.470 -0.012 0.000 0.229 249 S C 1.758 176.231 174.600 -0.212 0.000 1.021 249 S CA 1.003 59.100 58.200 -0.170 0.000 0.974 249 S CB -0.347 62.712 63.200 -0.235 0.000 0.800 249 S HN 0.521 nan 8.310 nan 0.000 0.484 250 H N 0.675 119.611 119.070 -0.224 0.000 2.387 250 H HA 0.211 4.759 4.556 -0.013 0.000 0.299 250 H C 0.923 176.012 175.328 -0.399 0.000 1.090 250 H CA 1.199 56.988 56.048 -0.431 0.000 1.332 250 H CB 0.104 29.282 29.762 -0.973 0.000 1.386 250 H HN 0.364 nan 8.280 nan 0.000 0.516 251 A N -0.069 122.693 122.820 -0.097 0.000 3.422 251 A HA 0.214 4.527 4.320 -0.012 0.000 0.271 251 A C -1.933 175.734 177.584 0.139 0.000 1.104 251 A CA -0.930 51.096 52.037 -0.018 0.000 0.899 251 A CB 0.423 19.374 19.000 -0.081 0.000 1.309 251 A HN 0.035 nan 8.150 nan 0.000 0.580 252 P HA -0.204 nan 4.420 nan 0.000 0.216 252 P C 1.351 178.735 177.300 0.140 0.000 1.150 252 P CA 1.176 64.353 63.100 0.129 0.000 0.837 252 P CB 0.205 31.924 31.700 0.031 0.000 0.786 253 R N -0.401 120.149 120.500 0.082 0.000 2.073 253 R HA -0.060 4.273 4.340 -0.012 0.000 0.229 253 R C 2.026 178.382 176.300 0.094 0.000 1.120 253 R CA 1.273 57.425 56.100 0.087 0.000 0.967 253 R CB -0.696 29.631 30.300 0.045 0.000 0.862 253 R HN 0.166 nan 8.270 nan 0.000 0.436 254 D N 0.489 120.902 120.400 0.022 0.000 2.104 254 D HA -0.159 4.474 4.640 -0.012 0.000 0.194 254 D C 1.673 177.929 176.300 -0.073 0.000 0.994 254 D CA 1.302 55.263 54.000 -0.064 0.000 0.830 254 D CB -0.246 40.451 40.800 -0.171 0.000 0.959 254 D HN 0.066 nan 8.370 nan 0.000 0.452 255 F N 0.068 120.056 119.950 0.063 0.000 2.113 255 F HA -0.098 4.422 4.527 -0.012 0.000 0.297 255 F C 2.446 178.263 175.800 0.029 0.000 1.103 255 F CA 1.084 59.102 58.000 0.031 0.000 1.248 255 F CB -0.869 38.121 39.000 -0.016 0.000 0.999 255 F HN 0.108 nan 8.300 nan 0.000 0.475 256 H N 0.281 119.445 119.070 0.156 0.000 2.457 256 H HA -0.133 4.416 4.556 -0.013 0.000 0.297 256 H C 2.291 177.657 175.328 0.063 0.000 1.092 256 H CA 1.860 57.959 56.048 0.085 0.000 1.309 256 H CB -0.082 29.717 29.762 0.061 0.000 1.382 256 H HN 0.139 nan 8.280 nan 0.000 0.535 257 K N 0.036 120.453 120.400 0.028 0.000 2.026 257 K HA -0.118 4.194 4.320 -0.012 0.000 0.208 257 K C 1.987 178.547 176.600 -0.067 0.000 1.048 257 K CA 1.690 57.953 56.287 -0.039 0.000 0.929 257 K CB -0.061 32.438 32.500 -0.002 0.000 0.713 257 K HN 0.358 nan 8.250 nan 0.000 0.439 258 L N 0.569 121.783 121.223 -0.015 0.000 2.179 258 L HA -0.076 4.257 4.340 -0.012 0.000 0.208 258 L C 1.996 178.882 176.870 0.026 0.000 1.096 258 L CA 0.622 55.465 54.840 0.005 0.000 0.779 258 L CB -0.073 42.019 42.059 0.056 0.000 0.922 258 L HN 0.134 nan 8.230 nan 0.000 0.443 259 L N -0.761 120.478 121.223 0.027 0.000 2.567 259 L HA 0.024 4.356 4.340 -0.012 0.000 0.225 259 L C 2.328 179.213 176.870 0.024 0.000 1.119 259 L CA 0.188 55.070 54.840 0.071 0.000 0.871 259 L CB -0.220 41.875 42.059 0.059 0.000 1.036 259 L HN 0.156 nan 8.230 nan 0.000 0.459 260 K N 1.058 121.373 120.400 -0.141 0.000 2.148 260 K HA -0.163 4.150 4.320 -0.012 0.000 0.204 260 K C 1.862 178.411 176.600 -0.086 0.000 1.050 260 K CA 1.229 57.392 56.287 -0.207 0.000 0.942 260 K CB 0.188 32.478 32.500 -0.350 0.000 0.724 260 K HN 0.242 nan 8.250 nan 0.000 0.446 261 K N 0.668 121.039 120.400 -0.048 0.000 2.097 261 K HA -0.127 4.186 4.320 -0.012 0.000 0.206 261 K C 0.610 177.210 176.600 0.001 0.000 1.049 261 K CA 1.227 57.500 56.287 -0.023 0.000 0.933 261 K CB -0.053 32.443 32.500 -0.007 0.000 0.717 261 K HN 0.117 nan 8.250 nan 0.000 0.442 262 K N -0.950 119.492 120.400 0.069 0.000 1.979 262 K HA -0.343 3.970 4.320 -0.012 0.000 0.143 262 K C 1.346 178.026 176.600 0.132 0.000 1.185 262 K CA 2.031 58.404 56.287 0.143 0.000 0.336 262 K CB -1.302 31.141 32.500 -0.094 0.000 0.680 262 K HN 0.189 nan 8.250 nan 0.000 0.783 263 Q N 0.632 120.488 119.800 0.093 0.000 2.181 263 Q HA -0.090 4.242 4.340 -0.012 0.000 0.205 263 Q C 2.099 178.128 176.000 0.049 0.000 0.980 263 Q CA 1.826 57.678 55.803 0.082 0.000 0.862 263 Q CB -0.241 28.530 28.738 0.056 0.000 0.905 263 Q HN 0.583 nan 8.270 nan 0.000 0.429 264 A N 0.945 123.781 122.820 0.026 0.000 2.168 264 A HA 0.017 4.329 4.320 -0.012 0.000 0.215 264 A C 1.186 178.782 177.584 0.021 0.000 1.152 264 A CA 0.027 52.073 52.037 0.015 0.000 0.716 264 A CB -0.446 18.553 19.000 -0.002 0.000 0.794 264 A HN 0.292 nan 8.150 nan 0.000 0.465 265 M N 1.579 121.202 119.600 0.040 0.000 2.240 265 M HA 0.011 4.484 4.480 -0.012 0.000 0.346 265 M C 1.155 177.475 176.300 0.035 0.000 1.236 265 M CA 0.548 55.874 55.300 0.043 0.000 0.986 265 M CB 0.287 32.933 32.600 0.077 0.000 1.786 265 M HN 0.538 nan 8.290 nan 0.000 0.457 266 T N 0.533 115.101 114.554 0.023 0.000 2.810 266 T HA 0.406 4.748 4.350 -0.012 0.000 0.277 266 T C 1.018 175.738 174.700 0.033 0.000 0.973 266 T CA -0.879 61.234 62.100 0.021 0.000 0.949 266 T CB 0.649 69.521 68.868 0.007 0.000 1.075 266 T HN 0.619 nan 8.240 nan 0.000 0.537 267 L N -0.312 120.930 121.223 0.031 0.000 2.141 267 L HA 0.141 4.473 4.340 -0.012 0.000 0.209 267 L C 2.922 179.824 176.870 0.053 0.000 1.094 267 L CA 1.301 56.163 54.840 0.037 0.000 0.763 267 L CB -0.609 41.467 42.059 0.028 0.000 0.908 267 L HN 0.778 nan 8.230 nan 0.000 0.437 268 E N -0.129 120.106 120.200 0.059 0.000 2.318 268 E HA -0.134 4.209 4.350 -0.012 0.000 0.193 268 E C 1.178 177.872 176.600 0.157 0.000 0.998 268 E CA 0.272 56.734 56.400 0.103 0.000 0.859 268 E CB 0.276 30.031 29.700 0.092 0.000 0.812 268 E HN 0.431 nan 8.360 nan 0.000 0.492 269 D N 0.555 120.996 120.400 0.069 0.000 2.183 269 D HA -0.092 4.540 4.640 -0.012 0.000 0.203 269 D C 1.848 178.225 176.300 0.129 0.000 0.969 269 D CA 0.663 54.687 54.000 0.040 0.000 0.842 269 D CB 0.042 40.840 40.800 -0.004 0.000 0.957 269 D HN 0.278 nan 8.370 nan 0.000 0.484 270 I N 0.764 121.407 120.570 0.121 0.000 2.353 270 I HA -0.184 3.978 4.170 -0.012 0.000 0.248 270 I C 2.262 178.467 176.117 0.145 0.000 1.119 270 I CA 0.881 62.259 61.300 0.131 0.000 1.417 270 I CB 0.011 38.065 38.000 0.091 0.000 1.078 270 I HN -0.127 nan 8.210 nan 0.000 0.421 271 K N -0.198 120.284 120.400 0.136 0.000 2.147 271 K HA -0.202 4.110 4.320 -0.012 0.000 0.205 271 K C 2.049 178.701 176.600 0.086 0.000 1.049 271 K CA 1.422 57.769 56.287 0.100 0.000 0.936 271 K CB -0.223 32.322 32.500 0.075 0.000 0.722 271 K HN 0.384 nan 8.250 nan 0.000 0.446 272 H N -0.078 119.015 119.070 0.040 0.000 2.326 272 H HA -0.071 4.477 4.556 -0.013 0.000 0.301 272 H C 2.074 177.433 175.328 0.052 0.000 1.081 272 H CA 1.305 57.367 56.048 0.022 0.000 1.334 272 H CB -0.198 29.568 29.762 0.007 0.000 1.385 272 H HN -0.123 nan 8.280 nan 0.000 0.504 273 V N 0.664 120.726 119.914 0.247 0.000 2.287 273 V HA -0.308 3.805 4.120 -0.012 0.000 0.248 273 V C 2.139 178.411 176.094 0.298 0.000 1.053 273 V CA 2.023 64.508 62.300 0.308 0.000 1.027 273 V CB -0.523 31.494 31.823 0.323 0.000 0.646 273 V HN 0.484 nan 8.190 nan 0.000 0.447 274 Q N -0.410 119.532 119.800 0.236 0.000 2.124 274 Q HA -0.160 4.172 4.340 -0.012 0.000 0.202 274 Q C 2.392 178.465 176.000 0.121 0.000 0.977 274 Q CA 1.727 57.658 55.803 0.215 0.000 0.850 274 Q CB -0.394 28.433 28.738 0.148 0.000 0.901 274 Q HN 0.695 nan 8.270 nan 0.000 0.429 275 A N 0.586 123.435 122.820 0.049 0.000 1.930 275 A HA -0.124 4.189 4.320 -0.012 0.000 0.217 275 A C 2.012 179.560 177.584 -0.059 0.000 1.175 275 A CA 0.908 52.923 52.037 -0.036 0.000 0.627 275 A CB -0.505 18.424 19.000 -0.119 0.000 0.815 275 A HN 0.273 nan 8.150 nan 0.000 0.443 276 L N -0.674 120.541 121.223 -0.013 0.000 2.027 276 L HA -0.138 4.195 4.340 -0.012 0.000 0.206 276 L C 2.538 179.483 176.870 0.126 0.000 1.074 276 L CA 1.013 55.831 54.840 -0.036 0.000 0.745 276 L CB -0.539 41.461 42.059 -0.097 0.000 0.898 276 L HN 0.238 nan 8.230 nan 0.000 0.433 277 V N 0.197 120.251 119.914 0.235 0.000 2.332 277 V HA -0.311 3.802 4.120 -0.012 0.000 0.248 277 V C 2.730 178.859 176.094 0.058 0.000 1.055 277 V CA 1.862 64.260 62.300 0.163 0.000 1.038 277 V CB -0.823 31.017 31.823 0.028 0.000 0.651 277 V HN 0.493 nan 8.190 nan 0.000 0.450 278 A N -1.101 121.735 122.820 0.028 0.000 1.930 278 A HA -0.277 4.036 4.320 -0.012 0.000 0.217 278 A C 2.255 179.786 177.584 -0.089 0.000 1.175 278 A CA 1.931 53.958 52.037 -0.017 0.000 0.627 278 A CB -0.474 18.518 19.000 -0.013 0.000 0.815 278 A HN 0.592 nan 8.150 nan 0.000 0.443 279 Q N -1.621 118.067 119.800 -0.187 0.000 2.079 279 Q HA -0.169 4.163 4.340 -0.012 0.000 0.200 279 Q C 0.999 176.754 176.000 -0.408 0.000 0.974 279 Q CA 1.545 57.132 55.803 -0.361 0.000 0.840 279 Q CB -0.115 28.270 28.738 -0.589 0.000 0.898 279 Q HN 0.757 nan 8.270 nan 0.000 0.430 280 Y N 0.448 120.670 120.300 -0.130 0.000 2.461 280 Y HA 0.124 4.667 4.550 -0.013 0.000 0.277 280 Y C -0.166 175.594 175.900 -0.234 0.000 1.182 280 Y CA 0.197 58.120 58.100 -0.295 0.000 1.276 280 Y CB 0.219 38.434 38.460 -0.409 0.000 1.087 280 Y HN 0.165 nan 8.280 nan 0.000 0.519 281 D N -0.004 120.386 120.400 -0.017 0.000 2.705 281 D HA -0.162 4.471 4.640 -0.012 0.000 0.240 281 D C 1.393 177.699 176.300 0.011 0.000 1.137 281 D CA 0.766 54.762 54.000 -0.007 0.000 0.677 281 D CB -0.938 39.856 40.800 -0.009 0.000 1.049 281 D HN 0.526 nan 8.370 nan 0.000 0.427 282 G N -0.721 108.083 108.800 0.006 0.000 2.403 282 G HA2 -0.122 3.831 3.960 -0.012 0.000 0.216 282 G HA3 -0.122 3.831 3.960 -0.012 0.000 0.216 282 G C 1.761 176.634 174.900 -0.045 0.000 1.154 282 G CA 0.843 45.924 45.100 -0.031 0.000 0.784 282 G HN 0.413 nan 8.290 nan 0.000 0.538 283 V N 1.596 121.496 119.914 -0.023 0.000 2.295 283 V HA -0.073 4.039 4.120 -0.012 0.000 0.246 283 V C 3.141 179.242 176.094 0.012 0.000 1.049 283 V CA 2.060 64.364 62.300 0.006 0.000 1.024 283 V CB -1.073 30.774 31.823 0.039 0.000 0.648 283 V HN 0.417 nan 8.190 nan 0.000 0.447 284 G N -0.443 108.365 108.800 0.013 0.000 2.418 284 G HA2 -0.205 3.747 3.960 -0.012 0.000 0.217 284 G HA3 -0.205 3.747 3.960 -0.012 0.000 0.217 284 G C 1.761 176.673 174.900 0.021 0.000 1.158 284 G CA 1.053 46.164 45.100 0.018 0.000 0.771 284 G HN 0.613 nan 8.290 nan 0.000 0.545 285 A N 1.077 123.908 122.820 0.019 0.000 1.933 285 A HA 0.294 4.607 4.320 -0.012 0.000 0.218 285 A C 2.798 180.390 177.584 0.014 0.000 1.175 285 A CA 2.176 54.227 52.037 0.023 0.000 0.628 285 A CB -0.702 18.317 19.000 0.032 0.000 0.814 285 A HN 0.739 nan 8.150 nan 0.000 0.444 286 A N -0.036 122.782 122.820 -0.003 0.000 1.873 286 A HA -0.151 4.161 4.320 -0.012 0.000 0.215 286 A C 2.098 179.697 177.584 0.025 0.000 1.186 286 A CA 1.740 53.773 52.037 -0.006 0.000 0.616 286 A CB -0.469 18.516 19.000 -0.025 0.000 0.823 286 A HN 0.514 nan 8.150 nan 0.000 0.442 287 K N -0.740 119.677 120.400 0.028 0.000 2.103 287 K HA -0.190 4.123 4.320 -0.012 0.000 0.207 287 K C 2.352 178.981 176.600 0.048 0.000 1.048 287 K CA 1.409 57.718 56.287 0.038 0.000 0.930 287 K CB -0.157 32.362 32.500 0.033 0.000 0.716 287 K HN 0.421 nan 8.250 nan 0.000 0.444 288 Q N 0.823 120.650 119.800 0.045 0.000 2.061 288 Q HA -0.124 4.208 4.340 -0.012 0.000 0.204 288 Q C 2.258 178.304 176.000 0.076 0.000 0.984 288 Q CA 1.397 57.230 55.803 0.051 0.000 0.846 288 Q CB -0.243 28.520 28.738 0.041 0.000 0.902 288 Q HN 0.366 nan 8.270 nan 0.000 0.421 289 L N -0.098 121.181 121.223 0.094 0.000 2.017 289 L HA -0.205 4.127 4.340 -0.012 0.000 0.208 289 L C 2.517 179.533 176.870 0.242 0.000 1.073 289 L CA 1.130 56.074 54.840 0.174 0.000 0.745 289 L CB -0.695 41.459 42.059 0.158 0.000 0.894 289 L HN 0.149 nan 8.230 nan 0.000 0.432 290 A N -0.333 122.576 122.820 0.147 0.000 1.903 290 A HA -0.353 3.960 4.320 -0.012 0.000 0.219 290 A C 2.248 179.916 177.584 0.141 0.000 1.191 290 A CA 2.325 54.439 52.037 0.129 0.000 0.638 290 A CB -0.772 18.271 19.000 0.072 0.000 0.823 290 A HN 0.536 nan 8.150 nan 0.000 0.451 291 Q N -0.857 119.005 119.800 0.103 0.000 2.124 291 Q HA -0.218 4.115 4.340 -0.012 0.000 0.202 291 Q C 1.170 177.216 176.000 0.076 0.000 0.977 291 Q CA 1.784 57.635 55.803 0.080 0.000 0.850 291 Q CB -0.138 28.634 28.738 0.057 0.000 0.901 291 Q HN 0.643 nan 8.270 nan 0.000 0.429 292 D N -0.762 119.687 120.400 0.082 0.000 2.183 292 D HA -0.126 4.507 4.640 -0.012 0.000 0.203 292 D C 1.416 177.685 176.300 -0.052 0.000 0.969 292 D CA 0.925 54.931 54.000 0.009 0.000 0.842 292 D CB -0.168 40.622 40.800 -0.017 0.000 0.957 292 D HN 0.366 nan 8.370 nan 0.000 0.484 293 Y N 1.308 121.620 120.300 0.020 0.000 2.263 293 Y HA -0.129 4.413 4.550 -0.013 0.000 0.292 293 Y C 2.660 178.567 175.900 0.012 0.000 1.130 293 Y CA 1.151 59.259 58.100 0.014 0.000 1.179 293 Y CB -0.460 38.008 38.460 0.013 0.000 0.998 293 Y HN -0.088 nan 8.280 nan 0.000 0.532 294 T N -0.194 114.456 114.554 0.160 0.000 2.684 294 T HA -0.201 4.142 4.350 -0.012 0.000 0.267 294 T C 1.240 175.982 174.700 0.069 0.000 1.036 294 T CA 1.841 64.003 62.100 0.103 0.000 1.148 294 T CB -0.412 68.511 68.868 0.092 0.000 0.863 294 T HN 0.279 nan 8.240 nan 0.000 0.436 295 D N 0.206 120.633 120.400 0.045 0.000 2.219 295 D HA -0.036 4.597 4.640 -0.012 0.000 0.205 295 D C 2.288 178.593 176.300 0.008 0.000 0.970 295 D CA 0.670 54.685 54.000 0.024 0.000 0.851 295 D CB -0.209 40.596 40.800 0.009 0.000 0.943 295 D HN 0.126 nan 8.370 nan 0.000 0.488 296 R N 1.191 121.681 120.500 -0.016 0.000 2.073 296 R HA 0.086 4.419 4.340 -0.012 0.000 0.229 296 R C 1.879 178.185 176.300 0.011 0.000 1.120 296 R CA 1.552 57.630 56.100 -0.036 0.000 0.967 296 R CB -0.803 29.427 30.300 -0.118 0.000 0.862 296 R HN 0.044 nan 8.270 nan 0.000 0.436 297 A N 0.881 123.726 122.820 0.041 0.000 1.851 297 A HA -0.132 4.181 4.320 -0.012 0.000 0.216 297 A C 2.303 179.936 177.584 0.083 0.000 1.195 297 A CA 1.752 53.830 52.037 0.068 0.000 0.622 297 A CB -0.925 18.121 19.000 0.076 0.000 0.831 297 A HN 0.349 nan 8.150 nan 0.000 0.444 298 L N -0.622 120.648 121.223 0.079 0.000 2.043 298 L HA -0.220 4.113 4.340 -0.012 0.000 0.212 298 L C 2.809 179.716 176.870 0.062 0.000 1.075 298 L CA 1.867 56.755 54.840 0.079 0.000 0.752 298 L CB -0.979 41.122 42.059 0.069 0.000 0.891 298 L HN 0.397 nan 8.230 nan 0.000 0.432 299 T N 0.032 114.612 114.554 0.043 0.000 2.746 299 T HA -0.165 4.177 4.350 -0.012 0.000 0.267 299 T C 1.939 176.661 174.700 0.037 0.000 1.039 299 T CA 1.259 63.378 62.100 0.031 0.000 1.142 299 T CB -0.196 68.680 68.868 0.013 0.000 0.866 299 T HN 0.203 nan 8.240 nan 0.000 0.444 300 L N 0.021 121.271 121.223 0.045 0.000 2.109 300 L HA 0.076 4.409 4.340 -0.012 0.000 0.207 300 L C 2.334 179.247 176.870 0.071 0.000 1.086 300 L CA 0.831 55.700 54.840 0.049 0.000 0.760 300 L CB -0.434 41.656 42.059 0.051 0.000 0.910 300 L HN 0.252 nan 8.230 nan 0.000 0.437 301 I N -0.521 120.108 120.570 0.098 0.000 2.264 301 I HA -0.326 3.836 4.170 -0.012 0.000 0.248 301 I C 2.327 178.490 176.117 0.077 0.000 1.111 301 I CA 1.299 62.666 61.300 0.111 0.000 1.382 301 I CB -0.194 37.889 38.000 0.138 0.000 1.060 301 I HN 0.311 nan 8.210 nan 0.000 0.418 302 Q N 0.073 119.911 119.800 0.063 0.000 2.436 302 Q HA -0.171 4.161 4.340 -0.012 0.000 0.209 302 Q C 1.806 177.828 176.000 0.037 0.000 0.965 302 Q CA 0.806 56.639 55.803 0.050 0.000 0.910 302 Q CB 0.069 28.832 28.738 0.042 0.000 0.980 302 Q HN 0.559 nan 8.270 nan 0.000 0.491 303 Q N -0.376 119.442 119.800 0.030 0.000 2.403 303 Q HA 0.109 4.441 4.340 -0.012 0.000 0.203 303 Q C -0.143 175.858 176.000 0.001 0.000 0.932 303 Q CA -0.037 55.775 55.803 0.015 0.000 0.945 303 Q CB 0.408 29.153 28.738 0.011 0.000 1.045 303 Q HN 0.318 nan 8.270 nan 0.000 0.511 304 L N 1.378 122.600 121.223 -0.002 0.000 2.466 304 L HA 0.246 4.578 4.340 -0.012 0.000 0.257 304 L C -2.009 174.870 176.870 0.015 0.000 1.189 304 L CA -2.235 52.571 54.840 -0.058 0.000 0.813 304 L CB -0.070 41.912 42.059 -0.129 0.000 1.118 304 L HN -0.167 nan 8.230 nan 0.000 0.471 305 P HA -0.039 nan 4.420 nan 0.000 0.263 305 P C -0.742 176.666 177.300 0.180 0.000 1.175 305 P CA -0.052 63.121 63.100 0.121 0.000 0.761 305 P CB 0.258 32.067 31.700 0.182 0.000 0.794 306 V N 3.250 123.229 119.914 0.108 0.000 2.637 306 V HA 0.594 4.706 4.120 -0.012 0.000 0.296 306 V C 1.136 177.274 176.094 0.074 0.000 1.046 306 V CA 0.939 63.290 62.300 0.084 0.000 1.066 306 V CB 0.142 31.995 31.823 0.050 0.000 0.968 306 V HN 0.970 nan 8.190 nan 0.000 0.483 307 G N 2.417 111.246 108.800 0.049 0.000 2.327 307 G HA2 0.237 4.190 3.960 -0.012 0.000 0.291 307 G HA3 0.237 4.190 3.960 -0.012 0.000 0.291 307 G C 0.292 175.177 174.900 -0.026 0.000 1.290 307 G CA 0.156 45.257 45.100 0.001 0.000 0.857 307 G HN 0.593 nan 8.290 nan 0.000 0.520 308 S N -0.816 114.848 115.700 -0.060 0.000 2.442 308 S HA 0.057 4.519 4.470 -0.012 0.000 0.236 308 S C 2.470 177.017 174.600 -0.087 0.000 1.007 308 S CA 2.349 60.512 58.200 -0.061 0.000 0.965 308 S CB -0.518 62.644 63.200 -0.063 0.000 0.773 308 S HN 1.481 nan 8.310 nan 0.000 0.504 309 A N 1.026 123.729 122.820 -0.196 0.000 1.840 309 A HA -0.070 4.243 4.320 -0.012 0.000 0.214 309 A C 2.094 179.609 177.584 -0.114 0.000 1.198 309 A CA 1.522 53.363 52.037 -0.328 0.000 0.608 309 A CB -1.126 17.290 19.000 -0.973 0.000 0.839 309 A HN 0.670 nan 8.150 nan 0.000 0.443 310 Q N -0.793 119.030 119.800 0.040 0.000 2.096 310 Q HA -0.363 3.969 4.340 -0.012 0.000 0.208 310 Q C 2.206 178.255 176.000 0.082 0.000 0.993 310 Q CA 2.514 58.403 55.803 0.143 0.000 0.862 310 Q CB -0.247 28.590 28.738 0.166 0.000 0.915 310 Q HN 0.673 nan 8.270 nan 0.000 0.416 311 Q N -0.025 119.805 119.800 0.050 0.000 2.096 311 Q HA -0.142 4.190 4.340 -0.012 0.000 0.204 311 Q C 2.060 178.108 176.000 0.079 0.000 0.982 311 Q CA 2.359 58.189 55.803 0.046 0.000 0.850 311 Q CB -0.324 28.423 28.738 0.014 0.000 0.901 311 Q HN 0.366 nan 8.270 nan 0.000 0.422 312 S N -0.408 115.354 115.700 0.103 0.000 2.383 312 S HA -0.026 4.437 4.470 -0.012 0.000 0.227 312 S C 1.717 176.474 174.600 0.262 0.000 1.026 312 S CA 0.858 59.221 58.200 0.272 0.000 0.981 312 S CB -0.187 63.183 63.200 0.283 0.000 0.818 312 S HN 0.354 nan 8.310 nan 0.000 0.472 313 L N 1.188 122.479 121.223 0.114 0.000 2.056 313 L HA -0.114 4.218 4.340 -0.012 0.000 0.207 313 L C 2.580 179.547 176.870 0.162 0.000 1.078 313 L CA 1.258 56.158 54.840 0.101 0.000 0.749 313 L CB -0.473 41.627 42.059 0.068 0.000 0.901 313 L HN 0.331 nan 8.230 nan 0.000 0.433 314 E N -0.335 119.951 120.200 0.143 0.000 2.058 314 E HA -0.288 4.055 4.350 -0.012 0.000 0.194 314 E C 2.237 178.921 176.600 0.139 0.000 0.997 314 E CA 1.390 57.869 56.400 0.131 0.000 0.801 314 E CB -0.079 29.678 29.700 0.095 0.000 0.746 314 E HN 0.538 nan 8.360 nan 0.000 0.450 315 Q N 0.195 120.090 119.800 0.158 0.000 2.050 315 Q HA -0.189 4.144 4.340 -0.012 0.000 0.202 315 Q C 2.328 178.485 176.000 0.262 0.000 0.980 315 Q CA 1.038 56.944 55.803 0.171 0.000 0.840 315 Q CB -0.133 28.668 28.738 0.105 0.000 0.898 315 Q HN 0.176 nan 8.270 nan 0.000 0.424 316 L N 0.270 121.675 121.223 0.303 0.000 2.027 316 L HA -0.142 4.190 4.340 -0.012 0.000 0.206 316 L C 2.107 179.046 176.870 0.116 0.000 1.074 316 L CA 1.956 56.842 54.840 0.077 0.000 0.745 316 L CB -0.780 41.081 42.059 -0.331 0.000 0.898 316 L HN 0.111 nan 8.230 nan 0.000 0.433 317 T N -0.377 114.296 114.554 0.199 0.000 2.708 317 T HA -0.176 4.166 4.350 -0.012 0.000 0.266 317 T C 2.008 176.806 174.700 0.163 0.000 1.037 317 T CA 1.647 63.895 62.100 0.246 0.000 1.146 317 T CB -0.212 68.810 68.868 0.256 0.000 0.865 317 T HN 0.340 nan 8.240 nan 0.000 0.435 318 R N 0.224 120.804 120.500 0.132 0.000 2.096 318 R HA 0.016 4.349 4.340 -0.012 0.000 0.235 318 R C 2.396 178.749 176.300 0.088 0.000 1.127 318 R CA 0.905 57.065 56.100 0.099 0.000 0.968 318 R CB -0.515 29.832 30.300 0.079 0.000 0.861 318 R HN 0.245 nan 8.270 nan 0.000 0.440 319 L N 0.554 121.832 121.223 0.092 0.000 2.093 319 L HA -0.105 4.228 4.340 -0.012 0.000 0.208 319 L C 1.922 178.840 176.870 0.079 0.000 1.085 319 L CA 1.460 56.342 54.840 0.070 0.000 0.755 319 L CB -0.232 41.864 42.059 0.061 0.000 0.904 319 L HN 0.073 nan 8.230 nan 0.000 0.435 320 L N -1.405 119.884 121.223 0.111 0.000 2.131 320 L HA -0.043 4.289 4.340 -0.012 0.000 0.206 320 L C 1.928 178.897 176.870 0.165 0.000 1.087 320 L CA 1.629 56.565 54.840 0.160 0.000 0.767 320 L CB -0.123 42.065 42.059 0.215 0.000 0.917 320 L HN 0.237 nan 8.230 nan 0.000 0.441 321 L N -2.287 119.016 121.223 0.134 0.000 2.672 321 L HA 0.157 4.490 4.340 -0.012 0.000 0.236 321 L C 2.158 179.078 176.870 0.082 0.000 1.092 321 L CA -0.217 54.690 54.840 0.113 0.000 0.887 321 L CB -0.146 41.979 42.059 0.110 0.000 1.168 321 L HN 0.024 nan 8.230 nan 0.000 0.502 322 R N 0.487 121.032 120.500 0.075 0.000 2.112 322 R HA 0.206 4.539 4.340 -0.012 0.000 0.216 322 R C 0.855 177.184 176.300 0.049 0.000 1.080 322 R CA 0.543 56.677 56.100 0.057 0.000 0.996 322 R CB 0.097 30.429 30.300 0.052 0.000 0.902 322 R HN 0.294 nan 8.270 nan 0.000 0.449 323 R N 0.000 120.531 120.500 0.052 0.000 2.786 323 R HA 0.000 4.333 4.340 -0.012 0.000 0.208 323 R CA 0.000 56.126 56.100 0.043 0.000 0.921 323 R CB 0.000 30.322 30.300 0.036 0.000 0.687 323 R HN 0.000 nan 8.270 nan 0.000 0.535