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 3mii_1_B DATA FIRST_RESID 3 DATA SEQUENCE PKRALISLTS YHGPFYKDGA KTGVFVVEIL RSFDTFEKHG FEVDFVSETG DATA SEQUENCE GFGWDEHYLP KSFIGGEDKM NFETKNSAFN KALARIKTAN EVNASDYKVF DATA SEQUENCE FASAGHGALF DYPKAKNLQD IASKIYANGG VIAAIXHGPL LFDGLIDIKT DATA SEQUENCE TRPLIEGKAI TGFPLEGEIA LGVDDILRSR KLTTVERVAN KNGAKYLAPI DATA SEQUENCE HPWDDYSITD GKLVTGVNAN SSYSTTIRAI NALYS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.242 177.300 -0.097 0.000 1.155 3 P CA 0.000 63.050 63.100 -0.084 0.000 0.800 3 P CB 0.000 31.647 31.700 -0.089 0.000 0.726 4 K N 1.171 121.483 120.400 -0.145 0.000 2.183 4 K HA 0.703 5.023 4.320 0.001 0.000 0.274 4 K C -0.227 176.371 176.600 -0.004 0.000 1.009 4 K CA -0.308 55.896 56.287 -0.138 0.000 0.888 4 K CB 2.064 34.301 32.500 -0.438 0.000 1.078 4 K HN 0.084 nan 8.250 nan 0.000 0.459 5 R N 1.147 121.709 120.500 0.104 0.000 2.670 5 R HA 0.632 4.973 4.340 0.001 0.000 0.289 5 R C -1.077 175.359 176.300 0.227 0.000 0.965 5 R CA -0.807 55.371 56.100 0.129 0.000 0.899 5 R CB 2.100 32.350 30.300 -0.082 0.000 1.173 5 R HN 0.689 nan 8.270 nan 0.000 0.456 6 A N 2.342 125.191 122.820 0.049 0.000 2.374 6 A HA 0.686 5.006 4.320 0.001 0.000 0.317 6 A C -1.587 175.805 177.584 -0.321 0.000 1.094 6 A CA -0.624 51.205 52.037 -0.347 0.000 0.765 6 A CB 1.383 19.597 19.000 -1.310 0.000 1.268 6 A HN 0.503 nan 8.150 nan 0.000 0.438 7 L N 2.499 123.429 121.223 -0.490 0.000 2.343 7 L HA 0.627 4.968 4.340 0.001 0.000 0.278 7 L C -1.157 175.382 176.870 -0.552 0.000 0.996 7 L CA -0.159 54.281 54.840 -0.666 0.000 0.831 7 L CB 1.074 42.504 42.059 -1.049 0.000 1.232 7 L HN 0.592 nan 8.230 nan 0.000 0.413 8 I N 4.237 124.586 120.570 -0.369 0.000 2.312 8 I HA 0.356 4.527 4.170 0.001 0.000 0.290 8 I C 0.207 176.300 176.117 -0.039 0.000 1.008 8 I CA -0.446 60.799 61.300 -0.091 0.000 1.226 8 I CB 1.557 39.646 38.000 0.149 0.000 1.371 8 I HN 0.705 nan 8.210 nan 0.000 0.468 9 S N 7.015 122.624 115.700 -0.152 0.000 2.554 9 S HA 0.706 5.177 4.470 0.001 0.000 0.278 9 S C -0.643 174.078 174.600 0.202 0.000 1.242 9 S CA -0.750 57.448 58.200 -0.004 0.000 1.051 9 S CB 1.515 64.693 63.200 -0.037 0.000 0.986 9 S HN 0.362 nan 8.310 nan 0.000 0.502 10 L N 1.850 123.180 121.223 0.178 0.000 2.330 10 L HA 0.549 4.890 4.340 0.001 0.000 0.271 10 L C 0.833 177.839 176.870 0.226 0.000 1.013 10 L CA -0.313 54.603 54.840 0.127 0.000 0.816 10 L CB 1.764 43.754 42.059 -0.116 0.000 1.287 10 L HN 0.923 nan 8.230 nan 0.000 0.435 11 T N -0.295 114.301 114.554 0.069 0.000 2.930 11 T HA 0.078 4.429 4.350 0.001 0.000 0.306 11 T C 1.120 175.910 174.700 0.150 0.000 1.045 11 T CA 0.057 62.161 62.100 0.006 0.000 1.134 11 T CB 0.515 69.244 68.868 -0.232 0.000 0.961 11 T HN 0.656 nan 8.240 nan 0.000 0.545 12 S N 3.033 118.862 115.700 0.216 0.000 2.446 12 S HA 0.074 4.545 4.470 0.001 0.000 0.225 12 S C 0.193 174.948 174.600 0.257 0.000 1.016 12 S CA 0.008 58.344 58.200 0.227 0.000 0.943 12 S CB -0.224 63.104 63.200 0.213 0.000 0.786 12 S HN 0.783 nan 8.310 nan 0.000 0.508 13 Y N 3.167 123.516 120.300 0.082 0.000 2.335 13 Y HA 0.244 4.794 4.550 0.001 0.000 0.331 13 Y C 0.557 176.463 175.900 0.010 0.000 1.094 13 Y CA -0.349 57.737 58.100 -0.024 0.000 1.253 13 Y CB 0.227 38.629 38.460 -0.097 0.000 1.203 13 Y HN 0.337 nan 8.280 nan 0.000 0.508 14 H N 2.651 121.313 119.070 -0.679 0.000 2.924 14 H HA 0.521 5.078 4.556 0.001 0.000 0.229 14 H C 0.125 175.041 175.328 -0.688 0.000 1.345 14 H CA -0.477 55.258 56.048 -0.522 0.000 1.044 14 H CB -0.192 29.405 29.762 -0.275 0.000 2.221 14 H HN 0.718 nan 8.280 nan 0.000 0.574 15 G N 0.601 108.526 108.800 -1.459 0.000 2.702 15 G HA2 0.464 4.424 3.960 0.001 0.000 0.254 15 G HA3 0.464 4.424 3.960 0.001 0.000 0.254 15 G C -2.551 172.095 174.900 -0.423 0.000 1.380 15 G CA -2.445 42.085 45.100 -0.950 0.000 1.042 15 G HN 0.105 nan 8.290 nan 0.000 0.557 16 P HA 0.246 nan 4.420 nan 0.000 0.268 16 P C -0.772 176.596 177.300 0.113 0.000 1.205 16 P CA 0.225 63.320 63.100 -0.008 0.000 0.771 16 P CB 0.865 32.570 31.700 0.010 0.000 0.858 17 F N 1.342 121.229 119.950 -0.105 0.000 1.781 17 F HA 0.253 4.781 4.527 0.001 0.000 0.267 17 F C -0.338 175.328 175.800 -0.223 0.000 1.142 17 F CA 0.089 57.989 58.000 -0.167 0.000 1.284 17 F CB -0.115 38.667 39.000 -0.362 0.000 1.728 17 F HN 0.102 nan 8.300 nan 0.000 0.437 18 Y N 2.811 123.070 120.300 -0.068 0.000 2.326 18 Y HA 0.238 4.789 4.550 0.001 0.000 0.333 18 Y C 1.496 177.323 175.900 -0.122 0.000 1.240 18 Y CA 0.018 58.003 58.100 -0.191 0.000 1.365 18 Y CB 0.631 38.969 38.460 -0.203 0.000 1.289 18 Y HN -0.019 nan 8.280 nan 0.000 0.548 19 K N 0.327 120.770 120.400 0.071 0.000 2.288 19 K HA -0.130 4.191 4.320 0.001 0.000 0.201 19 K C 0.820 177.457 176.600 0.062 0.000 1.048 19 K CA 1.358 57.665 56.287 0.034 0.000 0.956 19 K CB -0.063 32.449 32.500 0.020 0.000 0.746 19 K HN 0.680 nan 8.250 nan 0.000 0.461 20 D N -0.353 120.112 120.400 0.108 0.000 2.336 20 D HA 0.012 4.653 4.640 0.001 0.000 0.229 20 D C 1.121 177.475 176.300 0.089 0.000 1.061 20 D CA 0.742 54.798 54.000 0.093 0.000 0.875 20 D CB 0.203 41.070 40.800 0.112 0.000 0.904 20 D HN 0.280 nan 8.370 nan 0.000 0.525 21 G N -0.381 108.473 108.800 0.090 0.000 2.195 21 G HA2 -0.191 3.770 3.960 0.001 0.000 0.246 21 G HA3 -0.191 3.770 3.960 0.001 0.000 0.246 21 G C 0.533 175.488 174.900 0.091 0.000 0.984 21 G CA 0.149 45.292 45.100 0.072 0.000 0.633 21 G HN 0.837 nan 8.290 nan 0.000 0.525 22 A N 0.154 123.055 122.820 0.134 0.000 2.462 22 A HA 0.644 4.965 4.320 0.001 0.000 0.243 22 A C 0.524 178.229 177.584 0.202 0.000 1.076 22 A CA 0.664 52.786 52.037 0.142 0.000 0.773 22 A CB 0.332 19.370 19.000 0.064 0.000 1.010 22 A HN 0.415 nan 8.150 nan 0.000 0.493 23 K N 0.845 121.327 120.400 0.138 0.000 2.185 23 K HA 0.457 4.778 4.320 0.001 0.000 0.271 23 K C 0.741 177.438 176.600 0.162 0.000 1.013 23 K CA -0.021 56.318 56.287 0.086 0.000 0.943 23 K CB 1.132 33.630 32.500 -0.004 0.000 0.998 23 K HN 0.755 nan 8.250 nan 0.000 0.468 24 T N -0.353 114.241 114.554 0.066 0.000 2.867 24 T HA 0.762 5.113 4.350 0.001 0.000 0.286 24 T C 0.268 175.015 174.700 0.078 0.000 1.022 24 T CA 0.288 62.431 62.100 0.072 0.000 0.933 24 T CB 0.695 69.436 68.868 -0.213 0.000 1.280 24 T HN 0.710 nan 8.240 nan 0.000 0.566 25 G N -0.426 108.432 108.800 0.098 0.000 2.439 25 G HA2 0.233 4.194 3.960 0.001 0.000 0.186 25 G HA3 0.233 4.194 3.960 0.001 0.000 0.186 25 G C -1.152 173.838 174.900 0.150 0.000 1.260 25 G CA -0.134 45.042 45.100 0.126 0.000 1.020 25 G HN 0.813 nan 8.290 nan 0.000 0.470 26 V N 1.341 121.391 119.914 0.228 0.000 2.614 26 V HA 0.429 4.550 4.120 0.001 0.000 0.291 26 V C -0.001 176.350 176.094 0.428 0.000 1.049 26 V CA -0.075 62.397 62.300 0.287 0.000 1.038 26 V CB 1.289 33.302 31.823 0.317 0.000 0.980 26 V HN 0.579 nan 8.190 nan 0.000 0.481 27 F N 4.461 124.464 119.950 0.088 0.000 2.368 27 F HA 0.270 4.798 4.527 0.001 0.000 0.362 27 F C 1.104 176.920 175.800 0.026 0.000 1.137 27 F CA -0.402 57.587 58.000 -0.018 0.000 1.161 27 F CB 1.405 40.272 39.000 -0.222 0.000 1.265 27 F HN 0.380 nan 8.300 nan 0.000 0.530 28 V N 7.038 126.950 119.914 -0.003 0.000 2.380 28 V HA -0.271 3.850 4.120 0.001 0.000 0.251 28 V C 1.740 177.590 176.094 -0.407 0.000 1.063 28 V CA 2.405 64.561 62.300 -0.240 0.000 1.055 28 V CB -0.171 31.225 31.823 -0.713 0.000 0.657 28 V HN 0.746 nan 8.190 nan 0.000 0.455 29 V N 0.080 119.522 119.914 -0.786 0.000 2.469 29 V HA -0.275 3.846 4.120 0.001 0.000 0.251 29 V C 2.425 178.266 176.094 -0.422 0.000 1.064 29 V CA 2.375 64.266 62.300 -0.682 0.000 1.066 29 V CB -0.800 30.472 31.823 -0.918 0.000 0.667 29 V HN 0.670 nan 8.190 nan 0.000 0.461 30 E N 0.476 120.434 120.200 -0.403 0.000 2.051 30 E HA -0.220 4.131 4.350 0.001 0.000 0.192 30 E C 2.183 178.831 176.600 0.080 0.000 0.991 30 E CA 1.953 58.314 56.400 -0.066 0.000 0.799 30 E CB -0.274 29.454 29.700 0.047 0.000 0.748 30 E HN 0.806 nan 8.360 nan 0.000 0.449 31 I N -1.331 119.311 120.570 0.120 0.000 2.500 31 I HA -0.133 4.037 4.170 0.001 0.000 0.252 31 I C 2.291 178.608 176.117 0.334 0.000 1.142 31 I CA 0.810 62.296 61.300 0.310 0.000 1.451 31 I CB -0.293 37.916 38.000 0.349 0.000 1.093 31 I HN -0.016 nan 8.210 nan 0.000 0.430 32 L N 0.820 122.065 121.223 0.035 0.000 2.017 32 L HA -0.144 4.197 4.340 0.001 0.000 0.208 32 L C 2.995 179.865 176.870 -0.000 0.000 1.073 32 L CA 1.620 56.336 54.840 -0.206 0.000 0.745 32 L CB -0.440 41.358 42.059 -0.435 0.000 0.894 32 L HN 0.222 nan 8.230 nan 0.000 0.432 33 R N -1.056 119.436 120.500 -0.014 0.000 2.090 33 R HA -0.130 4.211 4.340 0.001 0.000 0.228 33 R C 2.604 178.914 176.300 0.017 0.000 1.110 33 R CA 1.345 57.456 56.100 0.017 0.000 0.973 33 R CB -0.094 30.209 30.300 0.005 0.000 0.869 33 R HN 0.169 nan 8.270 nan 0.000 0.440 34 S N -0.386 115.287 115.700 -0.045 0.000 2.371 34 S HA -0.143 4.328 4.470 0.001 0.000 0.224 34 S C 1.642 176.184 174.600 -0.096 0.000 1.029 34 S CA 0.992 59.007 58.200 -0.308 0.000 0.978 34 S CB -0.334 62.431 63.200 -0.724 0.000 0.833 34 S HN 0.414 nan 8.310 nan 0.000 0.466 35 F N 2.444 122.424 119.950 0.050 0.000 2.069 35 F HA -0.122 4.406 4.527 0.001 0.000 0.298 35 F C 2.072 177.968 175.800 0.160 0.000 1.113 35 F CA 2.321 60.426 58.000 0.176 0.000 1.214 35 F CB -0.839 38.388 39.000 0.379 0.000 0.978 35 F HN 0.291 nan 8.300 nan 0.000 0.474 36 D N -0.619 119.974 120.400 0.323 0.000 2.104 36 D HA -0.187 4.454 4.640 0.001 0.000 0.194 36 D C 2.075 178.431 176.300 0.093 0.000 0.994 36 D CA 2.214 56.334 54.000 0.200 0.000 0.830 36 D CB -0.365 40.553 40.800 0.197 0.000 0.959 36 D HN 0.351 nan 8.370 nan 0.000 0.452 37 T N -0.584 113.995 114.554 0.042 0.000 2.777 37 T HA -0.108 4.243 4.350 0.001 0.000 0.266 37 T C 1.667 176.354 174.700 -0.021 0.000 1.040 37 T CA 0.807 62.911 62.100 0.007 0.000 1.141 37 T CB -0.493 68.254 68.868 -0.202 0.000 0.868 37 T HN 0.101 nan 8.240 nan 0.000 0.444 38 F N 1.903 121.775 119.950 -0.130 0.000 2.095 38 F HA -0.055 4.473 4.527 0.002 0.000 0.298 38 F C 2.591 178.413 175.800 0.036 0.000 1.104 38 F CA 0.829 58.747 58.000 -0.137 0.000 1.232 38 F CB -0.550 38.261 39.000 -0.314 0.000 0.987 38 F HN 0.138 nan 8.300 nan 0.000 0.475 39 E N 0.276 120.503 120.200 0.045 0.000 2.051 39 E HA -0.203 4.148 4.350 0.001 0.000 0.192 39 E C 2.120 178.770 176.600 0.083 0.000 0.991 39 E CA 1.081 57.461 56.400 -0.033 0.000 0.799 39 E CB -0.394 29.161 29.700 -0.242 0.000 0.748 39 E HN 0.426 nan 8.360 nan 0.000 0.449 40 K N 0.053 120.524 120.400 0.118 0.000 2.280 40 K HA -0.129 4.192 4.320 0.001 0.000 0.202 40 K C 1.219 177.828 176.600 0.016 0.000 1.047 40 K CA 0.857 57.191 56.287 0.079 0.000 0.942 40 K CB -0.120 32.437 32.500 0.095 0.000 0.739 40 K HN 0.182 nan 8.250 nan 0.000 0.457 41 H N -1.258 117.893 119.070 0.136 0.000 2.505 41 H HA 0.165 4.721 4.556 0.001 0.000 0.289 41 H C 0.780 176.203 175.328 0.159 0.000 1.052 41 H CA 0.481 56.639 56.048 0.183 0.000 1.156 41 H CB 0.880 30.807 29.762 0.275 0.000 1.507 41 H HN 0.348 nan 8.280 nan 0.000 0.548 42 G N -0.079 108.814 108.800 0.155 0.000 2.141 42 G HA2 -0.278 3.683 3.960 0.001 0.000 0.242 42 G HA3 -0.278 3.683 3.960 0.001 0.000 0.242 42 G C -0.179 174.660 174.900 -0.101 0.000 0.982 42 G CA -0.358 44.736 45.100 -0.009 0.000 0.662 42 G HN 0.240 nan 8.290 nan 0.000 0.527 43 F N 1.506 121.488 119.950 0.053 0.000 2.404 43 F HA 0.503 5.031 4.527 0.001 0.000 0.345 43 F C 0.794 176.536 175.800 -0.096 0.000 1.110 43 F CA -0.798 57.196 58.000 -0.010 0.000 1.130 43 F CB 1.009 40.011 39.000 0.002 0.000 1.129 43 F HN -0.072 nan 8.300 nan 0.000 0.500 44 E N 2.771 123.002 120.200 0.051 0.000 2.313 44 E HA 0.328 4.679 4.350 0.001 0.000 0.276 44 E C -0.694 175.883 176.600 -0.038 0.000 1.031 44 E CA -0.217 56.176 56.400 -0.011 0.000 0.857 44 E CB 1.707 31.402 29.700 -0.009 0.000 1.040 44 E HN 0.231 nan 8.360 nan 0.000 0.408 45 V N 3.636 123.482 119.914 -0.112 0.000 2.487 45 V HA 0.290 4.411 4.120 0.001 0.000 0.298 45 V C -0.302 175.722 176.094 -0.117 0.000 1.028 45 V CA -0.907 61.276 62.300 -0.194 0.000 0.860 45 V CB 2.059 33.637 31.823 -0.408 0.000 0.991 45 V HN 0.498 nan 8.190 nan 0.000 0.427 46 D N 2.723 123.028 120.400 -0.158 0.000 2.340 46 D HA 0.602 5.243 4.640 0.001 0.000 0.240 46 D C -0.685 175.398 176.300 -0.362 0.000 1.001 46 D CA -0.151 53.756 54.000 -0.155 0.000 0.888 46 D CB 2.271 43.120 40.800 0.081 0.000 1.310 46 D HN 0.276 nan 8.370 nan 0.000 0.474 47 F N 0.134 120.063 119.950 -0.036 0.000 2.450 47 F HA 0.610 5.137 4.527 0.001 0.000 0.328 47 F C 0.417 176.156 175.800 -0.101 0.000 1.068 47 F CA -0.816 57.124 58.000 -0.099 0.000 1.007 47 F CB 1.736 40.647 39.000 -0.148 0.000 1.251 47 F HN -0.077 nan 8.300 nan 0.000 0.492 48 V N 0.983 120.969 119.914 0.121 0.000 3.098 48 V HA 0.661 4.782 4.120 0.001 0.000 0.294 48 V C -1.332 174.810 176.094 0.080 0.000 1.351 48 V CA -0.324 62.013 62.300 0.062 0.000 0.999 48 V CB 2.334 34.159 31.823 0.002 0.000 1.104 48 V HN 0.934 nan 8.190 nan 0.000 0.438 49 S N 2.765 118.526 115.700 0.101 0.000 2.661 49 S HA 0.593 5.064 4.470 0.001 0.000 0.285 49 S C 0.418 175.100 174.600 0.136 0.000 1.138 49 S CA 0.121 58.406 58.200 0.142 0.000 0.855 49 S CB 1.810 65.100 63.200 0.151 0.000 1.136 49 S HN 0.882 nan 8.310 nan 0.000 0.484 50 E N 0.671 120.965 120.200 0.157 0.000 2.150 50 E HA -0.071 4.280 4.350 0.001 0.000 0.193 50 E C 1.735 178.398 176.600 0.106 0.000 0.985 50 E CA 2.304 58.780 56.400 0.126 0.000 0.814 50 E CB -0.357 29.425 29.700 0.137 0.000 0.752 50 E HN 0.840 nan 8.360 nan 0.000 0.466 51 T N -4.954 109.668 114.554 0.113 0.000 3.015 51 T HA 0.327 4.678 4.350 0.001 0.000 0.250 51 T C 1.617 176.365 174.700 0.080 0.000 1.057 51 T CA 0.508 62.662 62.100 0.090 0.000 1.066 51 T CB 0.546 69.469 68.868 0.092 0.000 0.959 51 T HN 0.280 nan 8.240 nan 0.000 0.488 52 G N 0.527 109.384 108.800 0.096 0.000 2.194 52 G HA2 0.013 3.974 3.960 0.001 0.000 0.236 52 G HA3 0.013 3.974 3.960 0.001 0.000 0.236 52 G C 0.360 175.320 174.900 0.100 0.000 0.987 52 G CA -0.174 44.980 45.100 0.090 0.000 0.635 52 G HN 1.069 nan 8.290 nan 0.000 0.520 53 G N -0.385 108.473 108.800 0.097 0.000 2.489 53 G HA2 1.012 4.973 3.960 0.001 0.000 0.327 53 G HA3 1.012 4.973 3.960 0.001 0.000 0.327 53 G C -0.581 174.384 174.900 0.109 0.000 1.189 53 G CA -0.366 44.758 45.100 0.040 0.000 0.962 53 G HN 1.462 nan 8.290 nan 0.000 0.486 54 F N -1.903 117.865 119.950 -0.303 0.000 2.877 54 F HA 0.845 5.373 4.527 0.001 0.000 0.319 54 F C -0.280 174.968 175.800 -0.921 0.000 1.174 54 F CA -0.922 56.814 58.000 -0.441 0.000 0.903 54 F CB 1.346 40.124 39.000 -0.370 0.000 1.357 54 F HN 1.026 nan 8.300 nan 0.000 0.472 55 G N -0.474 107.892 108.800 -0.723 0.000 2.732 55 G HA2 0.446 4.407 3.960 0.001 0.000 0.296 55 G HA3 0.446 4.407 3.960 0.001 0.000 0.296 55 G C -2.447 172.300 174.900 -0.255 0.000 1.448 55 G CA -1.043 43.560 45.100 -0.828 0.000 0.911 55 G HN 0.819 nan 8.290 nan 0.000 0.528 56 W N 1.027 122.380 121.300 0.089 0.000 2.216 56 W HA 0.324 4.985 4.660 0.002 0.000 0.326 56 W C 0.576 177.185 176.519 0.150 0.000 1.319 56 W CA -0.641 56.802 57.345 0.165 0.000 1.213 56 W CB 0.812 30.377 29.460 0.175 0.000 1.171 56 W HN 0.359 nan 8.180 nan 0.000 0.557 57 D N 2.869 123.529 120.400 0.434 0.000 2.450 57 D HA -0.084 4.557 4.640 0.001 0.000 0.247 57 D C 0.739 177.243 176.300 0.339 0.000 1.162 57 D CA 0.511 54.726 54.000 0.358 0.000 0.879 57 D CB 0.855 41.895 40.800 0.401 0.000 1.163 57 D HN 0.563 nan 8.370 nan 0.000 0.472 58 E N 2.121 122.481 120.200 0.266 0.000 2.418 58 E HA -0.120 4.231 4.350 0.001 0.000 0.197 58 E C 1.014 177.726 176.600 0.187 0.000 1.026 58 E CA 0.449 56.976 56.400 0.212 0.000 0.862 58 E CB 0.148 29.953 29.700 0.174 0.000 0.799 58 E HN 0.640 nan 8.360 nan 0.000 0.518 59 H N -1.487 117.514 119.070 -0.114 0.000 2.551 59 H HA 0.026 4.583 4.556 0.001 0.000 0.266 59 H C -0.027 174.887 175.328 -0.690 0.000 0.964 59 H CA 0.308 56.067 56.048 -0.481 0.000 1.180 59 H CB 0.493 29.736 29.762 -0.865 0.000 1.408 59 H HN 0.147 nan 8.280 nan 0.000 0.563 60 Y N 0.659 120.964 120.300 0.008 0.000 2.517 60 Y HA 0.224 4.775 4.550 0.001 0.000 0.330 60 Y C -0.382 175.553 175.900 0.059 0.000 0.917 60 Y CA -0.504 57.438 58.100 -0.263 0.000 1.131 60 Y CB 0.264 38.326 38.460 -0.663 0.000 1.175 60 Y HN -0.041 nan 8.280 nan 0.000 0.620 61 L N 2.582 123.958 121.223 0.256 0.000 2.499 61 L HA 0.056 4.397 4.340 0.001 0.000 0.273 61 L C -1.249 175.669 176.870 0.080 0.000 1.195 61 L CA -1.271 53.669 54.840 0.168 0.000 0.882 61 L CB 0.738 42.885 42.059 0.147 0.000 1.133 61 L HN 0.123 nan 8.230 nan 0.000 0.483 62 P HA -0.254 nan 4.420 nan 0.000 0.217 62 P C 1.248 178.380 177.300 -0.279 0.000 1.162 62 P CA 1.607 64.389 63.100 -0.531 0.000 0.901 62 P CB 0.036 30.960 31.700 -1.293 0.000 0.793 63 K N -1.008 119.290 120.400 -0.169 0.000 2.211 63 K HA -0.062 4.259 4.320 0.001 0.000 0.204 63 K C 1.635 178.201 176.600 -0.056 0.000 1.047 63 K CA 1.857 58.097 56.287 -0.078 0.000 0.935 63 K CB -0.849 31.643 32.500 -0.014 0.000 0.728 63 K HN -0.000 nan 8.250 nan 0.000 0.452 64 S N -0.529 115.168 115.700 -0.005 0.000 2.558 64 S HA 0.176 4.647 4.470 0.001 0.000 0.217 64 S C 0.386 174.793 174.600 -0.320 0.000 0.975 64 S CA 0.068 58.199 58.200 -0.116 0.000 0.912 64 S CB 0.010 63.177 63.200 -0.056 0.000 0.776 64 S HN 0.331 nan 8.310 nan 0.000 0.526 65 F N 0.699 120.630 119.950 -0.031 0.000 2.856 65 F HA 0.448 4.976 4.527 0.001 0.000 0.338 65 F C 0.244 176.010 175.800 -0.056 0.000 1.100 65 F CA -0.695 57.322 58.000 0.027 0.000 1.150 65 F CB 0.667 39.794 39.000 0.212 0.000 1.101 65 F HN 0.051 nan 8.300 nan 0.000 0.548 66 I N -1.446 119.117 120.570 -0.012 0.000 2.562 66 I HA 1.002 5.173 4.170 0.001 0.000 0.301 66 I C 0.041 176.115 176.117 -0.072 0.000 1.003 66 I CA -0.681 60.565 61.300 -0.090 0.000 1.127 66 I CB 1.764 39.630 38.000 -0.224 0.000 1.304 66 I HN -0.007 nan 8.210 nan 0.000 0.446 67 G N 1.903 110.666 108.800 -0.060 0.000 2.649 67 G HA2 0.632 4.593 3.960 0.001 0.000 0.290 67 G HA3 0.632 4.593 3.960 0.001 0.000 0.290 67 G C -0.219 174.660 174.900 -0.035 0.000 1.426 67 G CA -0.340 44.734 45.100 -0.043 0.000 0.794 67 G HN 1.382 nan 8.290 nan 0.000 0.483 68 G N 0.367 109.153 108.800 -0.024 0.000 2.582 68 G HA2 -0.265 3.696 3.960 0.001 0.000 0.288 68 G HA3 -0.265 3.696 3.960 0.001 0.000 0.288 68 G C 1.144 176.038 174.900 -0.011 0.000 1.247 68 G CA 1.395 46.486 45.100 -0.016 0.000 0.972 68 G HN 1.650 nan 8.290 nan 0.000 0.557 69 E N 0.169 120.365 120.200 -0.008 0.000 2.427 69 E HA 0.036 4.386 4.350 0.001 0.000 0.196 69 E C 1.330 177.924 176.600 -0.010 0.000 1.028 69 E CA 1.052 57.454 56.400 0.004 0.000 0.864 69 E CB -0.030 29.680 29.700 0.016 0.000 0.813 69 E HN 0.453 nan 8.360 nan 0.000 0.514 70 D N 2.054 122.431 120.400 -0.040 0.000 2.097 70 D HA -0.156 4.485 4.640 0.001 0.000 0.197 70 D C 1.771 178.028 176.300 -0.071 0.000 0.984 70 D CA 1.196 55.142 54.000 -0.090 0.000 0.826 70 D CB -0.076 40.653 40.800 -0.119 0.000 0.973 70 D HN 0.225 nan 8.370 nan 0.000 0.460 71 K N -0.066 120.310 120.400 -0.040 0.000 2.032 71 K HA -0.168 4.153 4.320 0.001 0.000 0.209 71 K C 2.102 178.742 176.600 0.066 0.000 1.048 71 K CA 1.053 57.343 56.287 0.006 0.000 0.927 71 K CB -0.089 32.407 32.500 -0.006 0.000 0.712 71 K HN -0.086 nan 8.250 nan 0.000 0.441 72 M N 1.543 121.167 119.600 0.040 0.000 2.067 72 M HA -0.160 4.320 4.480 0.001 0.000 0.260 72 M C 1.569 177.909 176.300 0.067 0.000 1.069 72 M CA 1.662 56.992 55.300 0.051 0.000 1.117 72 M CB -0.382 32.240 32.600 0.037 0.000 1.334 72 M HN 0.168 nan 8.290 nan 0.000 0.407 73 N N -0.773 117.958 118.700 0.053 0.000 2.166 73 N HA -0.163 4.578 4.740 0.001 0.000 0.186 73 N C 1.692 177.264 175.510 0.103 0.000 1.019 73 N CA 1.393 54.482 53.050 0.064 0.000 0.856 73 N CB -0.492 38.001 38.487 0.010 0.000 0.993 73 N HN 0.424 nan 8.380 nan 0.000 0.426 74 F N 1.896 121.793 119.950 -0.088 0.000 2.163 74 F HA -0.013 4.515 4.527 0.001 0.000 0.297 74 F C 2.052 177.894 175.800 0.071 0.000 1.094 74 F CA 1.176 59.168 58.000 -0.013 0.000 1.290 74 F CB 0.120 39.035 39.000 -0.142 0.000 1.017 74 F HN 0.002 nan 8.300 nan 0.000 0.483 75 E N -0.871 119.405 120.200 0.126 0.000 2.385 75 E HA 0.016 4.367 4.350 0.001 0.000 0.194 75 E C 0.143 176.751 176.600 0.013 0.000 1.013 75 E CA 0.398 56.832 56.400 0.056 0.000 0.866 75 E CB 0.043 29.816 29.700 0.122 0.000 0.832 75 E HN 0.165 nan 8.360 nan 0.000 0.500 76 T N 1.767 116.339 114.554 0.030 0.000 2.737 76 T HA 0.103 4.454 4.350 0.001 0.000 0.296 76 T C 0.786 175.495 174.700 0.015 0.000 0.922 76 T CA -0.072 62.046 62.100 0.030 0.000 1.079 76 T CB 1.199 70.097 68.868 0.050 0.000 0.892 76 T HN -0.009 nan 8.240 nan 0.000 0.514 77 K N 2.505 122.907 120.400 0.004 0.000 2.074 77 K HA -0.089 4.232 4.320 0.001 0.000 0.209 77 K C 1.337 177.939 176.600 0.004 0.000 1.048 77 K CA 1.100 57.383 56.287 -0.007 0.000 0.926 77 K CB 0.106 32.604 32.500 -0.003 0.000 0.713 77 K HN 0.323 nan 8.250 nan 0.000 0.444 78 N N 0.649 119.363 118.700 0.022 0.000 2.275 78 N HA 0.018 4.758 4.740 0.001 0.000 0.236 78 N C -0.791 174.752 175.510 0.056 0.000 1.154 78 N CA 0.025 53.094 53.050 0.033 0.000 0.866 78 N CB 0.717 39.223 38.487 0.031 0.000 1.093 78 N HN 0.130 nan 8.380 nan 0.000 0.515 79 S N -0.679 115.063 115.700 0.070 0.000 2.584 79 S HA 0.320 4.791 4.470 0.001 0.000 0.270 79 S C 1.649 176.331 174.600 0.136 0.000 1.346 79 S CA -0.156 58.113 58.200 0.114 0.000 1.018 79 S CB 1.585 64.867 63.200 0.137 0.000 0.899 79 S HN 0.212 nan 8.310 nan 0.000 0.542 80 A N 1.904 124.849 122.820 0.208 0.000 1.940 80 A HA -0.044 4.277 4.320 0.001 0.000 0.219 80 A C 1.758 179.450 177.584 0.181 0.000 1.176 80 A CA 1.724 53.937 52.037 0.293 0.000 0.631 80 A CB -1.124 18.149 19.000 0.455 0.000 0.814 80 A HN 1.002 nan 8.150 nan 0.000 0.446 81 F N 1.319 121.159 119.950 -0.183 0.000 2.075 81 F HA -0.193 4.335 4.527 0.002 0.000 0.297 81 F C 2.097 177.760 175.800 -0.229 0.000 1.113 81 F CA 2.125 59.736 58.000 -0.648 0.000 1.218 81 F CB -0.267 38.476 39.000 -0.429 0.000 0.984 81 F HN 0.204 nan 8.300 nan 0.000 0.472 82 N N 0.705 119.326 118.700 -0.133 0.000 2.188 82 N HA -0.143 4.598 4.740 0.001 0.000 0.184 82 N C 1.823 177.252 175.510 -0.135 0.000 1.018 82 N CA 1.152 54.089 53.050 -0.187 0.000 0.858 82 N CB -0.305 38.148 38.487 -0.057 0.000 0.989 82 N HN 0.403 nan 8.380 nan 0.000 0.426 83 K N 0.744 121.115 120.400 -0.049 0.000 2.097 83 K HA -0.014 4.307 4.320 0.001 0.000 0.206 83 K C 1.936 178.543 176.600 0.011 0.000 1.049 83 K CA 1.150 57.437 56.287 0.001 0.000 0.933 83 K CB -0.046 32.482 32.500 0.047 0.000 0.717 83 K HN 0.113 nan 8.250 nan 0.000 0.442 84 A N 0.993 123.820 122.820 0.011 0.000 1.968 84 A HA -0.091 4.230 4.320 0.001 0.000 0.217 84 A C 2.022 179.722 177.584 0.192 0.000 1.169 84 A CA 0.805 52.901 52.037 0.099 0.000 0.638 84 A CB -0.290 18.772 19.000 0.103 0.000 0.812 84 A HN 0.193 nan 8.150 nan 0.000 0.446 85 L N -0.419 120.778 121.223 -0.043 0.000 2.109 85 L HA 0.060 4.400 4.340 0.001 0.000 0.207 85 L C 2.601 179.425 176.870 -0.077 0.000 1.086 85 L CA 1.830 56.512 54.840 -0.263 0.000 0.760 85 L CB -0.478 41.166 42.059 -0.692 0.000 0.910 85 L HN 0.311 nan 8.230 nan 0.000 0.437 86 A N -0.870 121.921 122.820 -0.049 0.000 2.067 86 A HA -0.118 4.202 4.320 0.001 0.000 0.219 86 A C 2.194 179.794 177.584 0.027 0.000 1.158 86 A CA 1.077 53.113 52.037 -0.002 0.000 0.661 86 A CB -0.471 18.520 19.000 -0.015 0.000 0.801 86 A HN 0.451 nan 8.150 nan 0.000 0.452 87 R N -0.655 119.872 120.500 0.044 0.000 2.391 87 R HA 0.277 4.618 4.340 0.001 0.000 0.249 87 R C 0.098 176.451 176.300 0.087 0.000 0.957 87 R CA -0.358 55.779 56.100 0.063 0.000 1.093 87 R CB -0.298 30.041 30.300 0.066 0.000 1.156 87 R HN 0.590 nan 8.270 nan 0.000 0.526 88 I N 2.575 123.202 120.570 0.095 0.000 2.919 88 I HA -0.168 4.003 4.170 0.001 0.000 0.299 88 I C -0.116 176.058 176.117 0.094 0.000 1.221 88 I CA 0.859 62.225 61.300 0.110 0.000 1.424 88 I CB 0.318 38.366 38.000 0.079 0.000 1.358 88 I HN 0.052 nan 8.210 nan 0.000 0.551 89 K N 5.243 125.700 120.400 0.094 0.000 2.098 89 K HA 0.334 4.655 4.320 0.001 0.000 0.257 89 K C -0.216 176.431 176.600 0.079 0.000 0.999 89 K CA -0.597 55.739 56.287 0.082 0.000 0.924 89 K CB 0.947 33.497 32.500 0.084 0.000 1.028 89 K HN 0.523 nan 8.250 nan 0.000 0.466 90 T N 1.347 115.945 114.554 0.074 0.000 2.806 90 T HA 0.164 4.515 4.350 0.001 0.000 0.290 90 T C 1.278 176.022 174.700 0.075 0.000 0.966 90 T CA -0.454 61.690 62.100 0.073 0.000 1.060 90 T CB 1.597 70.502 68.868 0.062 0.000 0.927 90 T HN 0.692 nan 8.240 nan 0.000 0.485 91 A N 3.824 126.692 122.820 0.080 0.000 1.917 91 A HA -0.179 4.142 4.320 0.001 0.000 0.219 91 A C 2.152 179.780 177.584 0.073 0.000 1.182 91 A CA 1.914 54.001 52.037 0.083 0.000 0.633 91 A CB -0.662 18.391 19.000 0.089 0.000 0.819 91 A HN 0.872 nan 8.150 nan 0.000 0.448 92 N N 0.135 118.872 118.700 0.062 0.000 2.573 92 N HA -0.108 4.633 4.740 0.001 0.000 0.187 92 N C 0.906 176.449 175.510 0.054 0.000 1.107 92 N CA 1.459 54.541 53.050 0.053 0.000 0.918 92 N CB -0.484 38.030 38.487 0.044 0.000 0.966 92 N HN 0.699 nan 8.380 nan 0.000 0.448 93 E N -0.392 119.845 120.200 0.062 0.000 2.476 93 E HA 0.151 4.502 4.350 0.001 0.000 0.199 93 E C -0.346 176.301 176.600 0.078 0.000 1.021 93 E CA -0.167 56.270 56.400 0.062 0.000 0.907 93 E CB 0.819 30.554 29.700 0.058 0.000 0.974 93 E HN 0.082 nan 8.360 nan 0.000 0.489 94 V N 2.564 122.535 119.914 0.095 0.000 2.583 94 V HA 0.049 4.170 4.120 0.001 0.000 0.287 94 V C 0.155 176.334 176.094 0.141 0.000 1.051 94 V CA -0.625 61.758 62.300 0.137 0.000 1.010 94 V CB 0.980 32.888 31.823 0.141 0.000 0.988 94 V HN 0.126 nan 8.190 nan 0.000 0.478 95 N N 3.453 122.251 118.700 0.164 0.000 2.420 95 N HA 0.348 5.089 4.740 0.001 0.000 0.249 95 N C 0.768 176.397 175.510 0.199 0.000 1.033 95 N CA 0.219 53.347 53.050 0.130 0.000 0.944 95 N CB 1.615 40.143 38.487 0.068 0.000 1.113 95 N HN 0.725 nan 8.380 nan 0.000 0.502 96 A N 2.769 125.695 122.820 0.177 0.000 1.972 96 A HA -0.159 4.162 4.320 0.001 0.000 0.219 96 A C 1.988 179.687 177.584 0.192 0.000 1.169 96 A CA 1.933 54.102 52.037 0.221 0.000 0.635 96 A CB -0.797 18.284 19.000 0.136 0.000 0.810 96 A HN 0.766 nan 8.150 nan 0.000 0.446 97 S N -0.113 115.644 115.700 0.094 0.000 2.507 97 S HA -0.130 4.340 4.470 0.001 0.000 0.235 97 S C 1.001 175.588 174.600 -0.021 0.000 0.988 97 S CA 1.233 59.456 58.200 0.039 0.000 0.944 97 S CB -0.377 62.832 63.200 0.015 0.000 0.762 97 S HN 0.509 nan 8.310 nan 0.000 0.526 98 D N 0.390 120.732 120.400 -0.097 0.000 2.269 98 D HA 0.105 4.746 4.640 0.001 0.000 0.208 98 D C -0.369 175.654 176.300 -0.463 0.000 0.963 98 D CA 0.763 54.550 54.000 -0.355 0.000 0.864 98 D CB -0.039 40.393 40.800 -0.613 0.000 0.936 98 D HN 0.536 nan 8.370 nan 0.000 0.505 99 Y N -0.200 120.114 120.300 0.024 0.000 2.409 99 Y HA 0.329 4.880 4.550 0.001 0.000 0.339 99 Y C 1.366 177.286 175.900 0.034 0.000 1.033 99 Y CA -0.838 57.275 58.100 0.022 0.000 1.094 99 Y CB 1.630 40.103 38.460 0.023 0.000 1.210 99 Y HN -0.445 nan 8.280 nan 0.000 0.456 100 K N 1.170 121.681 120.400 0.184 0.000 2.354 100 K HA 0.293 4.614 4.320 0.001 0.000 0.194 100 K C -0.680 175.981 176.600 0.102 0.000 1.045 100 K CA 0.368 56.727 56.287 0.120 0.000 1.026 100 K CB 0.811 33.377 32.500 0.110 0.000 0.866 100 K HN 0.385 nan 8.250 nan 0.000 0.530 101 V N 1.542 121.508 119.914 0.087 0.000 2.577 101 V HA 0.351 4.472 4.120 0.001 0.000 0.303 101 V C -1.147 174.990 176.094 0.072 0.000 1.042 101 V CA -1.066 61.261 62.300 0.044 0.000 0.872 101 V CB 1.913 33.663 31.823 -0.121 0.000 0.998 101 V HN 0.008 nan 8.190 nan 0.000 0.423 102 F N 5.183 125.155 119.950 0.038 0.000 2.436 102 F HA 0.732 5.260 4.527 0.001 0.000 0.340 102 F C -0.951 174.944 175.800 0.159 0.000 1.113 102 F CA -0.752 57.272 58.000 0.041 0.000 1.022 102 F CB 1.305 40.324 39.000 0.033 0.000 1.128 102 F HN 0.471 nan 8.300 nan 0.000 0.466 103 F N 5.599 125.367 119.950 -0.303 0.000 2.553 103 F HA 0.669 5.197 4.527 0.001 0.000 0.335 103 F C -0.888 174.835 175.800 -0.128 0.000 1.148 103 F CA -0.692 57.292 58.000 -0.027 0.000 0.963 103 F CB 1.116 40.190 39.000 0.123 0.000 1.217 103 F HN 0.558 nan 8.300 nan 0.000 0.441 104 A N 4.941 127.684 122.820 -0.127 0.000 2.366 104 A HA 0.527 4.848 4.320 0.001 0.000 0.322 104 A C -0.003 177.607 177.584 0.043 0.000 1.397 104 A CA -0.146 51.930 52.037 0.065 0.000 0.984 104 A CB -0.232 18.862 19.000 0.156 0.000 1.149 104 A HN 0.805 nan 8.150 nan 0.000 0.540 105 S N 2.115 117.978 115.700 0.272 0.000 2.624 105 S HA 0.828 5.299 4.470 0.001 0.000 0.263 105 S C 0.497 175.198 174.600 0.167 0.000 1.287 105 S CA 0.123 58.487 58.200 0.275 0.000 0.990 105 S CB 1.542 64.956 63.200 0.357 0.000 0.950 105 S HN 1.734 nan 8.310 nan 0.000 0.561 106 A N 0.739 123.603 122.820 0.074 0.000 3.077 106 A HA 0.983 5.304 4.320 0.001 0.000 0.179 106 A C 0.560 178.121 177.584 -0.039 0.000 0.929 106 A CA -0.169 51.823 52.037 -0.075 0.000 1.294 106 A CB -0.118 18.834 19.000 -0.080 0.000 1.984 106 A HN 2.596 nan 8.150 nan 0.000 0.732 107 G N -2.505 106.248 108.800 -0.079 0.000 2.539 107 G HA2 0.146 4.107 3.960 0.001 0.000 0.686 107 G HA3 0.146 4.107 3.960 0.001 0.000 0.686 107 G C -0.192 174.528 174.900 -0.300 0.000 1.258 107 G CA 0.336 45.367 45.100 -0.114 0.000 0.846 107 G HN 1.120 nan 8.290 nan 0.000 0.647 108 H N 0.495 119.321 119.070 -0.407 0.000 2.518 108 H HA 0.014 4.571 4.556 0.001 0.000 0.292 108 H C 2.701 177.693 175.328 -0.559 0.000 1.068 108 H CA 2.622 58.223 56.048 -0.745 0.000 1.275 108 H CB 0.094 29.265 29.762 -0.984 0.000 1.375 108 H HN 0.804 nan 8.280 nan 0.000 0.563 109 G N 0.163 108.853 108.800 -0.183 0.000 2.462 109 G HA2 -0.270 3.691 3.960 0.001 0.000 0.220 109 G HA3 -0.270 3.691 3.960 0.001 0.000 0.220 109 G C 1.879 176.749 174.900 -0.050 0.000 1.121 109 G CA 0.681 45.797 45.100 0.027 0.000 0.758 109 G HN 0.527 nan 8.290 nan 0.000 0.559 110 A N 0.469 123.104 122.820 -0.308 0.000 2.070 110 A HA 0.123 4.444 4.320 0.001 0.000 0.220 110 A C 2.294 179.732 177.584 -0.243 0.000 1.159 110 A CA 0.917 52.657 52.037 -0.495 0.000 0.656 110 A CB -0.283 18.299 19.000 -0.696 0.000 0.800 110 A HN 0.384 nan 8.150 nan 0.000 0.453 111 L N -2.243 118.814 121.223 -0.276 0.000 2.265 111 L HA -0.140 4.200 4.340 0.001 0.000 0.215 111 L C 2.035 178.656 176.870 -0.414 0.000 1.117 111 L CA 1.006 55.638 54.840 -0.346 0.000 0.782 111 L CB -0.334 41.423 42.059 -0.503 0.000 0.914 111 L HN 0.444 nan 8.230 nan 0.000 0.441 112 F N -0.602 119.158 119.950 -0.317 0.000 2.453 112 F HA -0.050 4.478 4.527 0.001 0.000 0.284 112 F C 2.337 178.034 175.800 -0.171 0.000 1.065 112 F CA 0.687 58.459 58.000 -0.380 0.000 1.411 112 F CB -0.098 38.319 39.000 -0.971 0.000 1.131 112 F HN 0.157 nan 8.300 nan 0.000 0.582 113 D N -1.759 118.718 120.400 0.129 0.000 2.431 113 D HA -0.103 4.538 4.640 0.001 0.000 0.227 113 D C 1.798 178.244 176.300 0.244 0.000 1.030 113 D CA 0.639 54.749 54.000 0.185 0.000 0.897 113 D CB -0.931 40.014 40.800 0.241 0.000 1.058 113 D HN 0.108 nan 8.370 nan 0.000 0.500 114 Y N 1.877 122.191 120.300 0.023 0.000 2.165 114 Y HA -0.020 4.531 4.550 0.001 0.000 0.286 114 Y C -0.526 175.366 175.900 -0.013 0.000 1.155 114 Y CA 0.690 58.793 58.100 0.006 0.000 1.164 114 Y CB -1.758 36.690 38.460 -0.019 0.000 0.978 114 Y HN 0.165 nan 8.280 nan 0.000 0.513 115 P HA -0.104 nan 4.420 nan 0.000 0.225 115 P C 0.606 177.921 177.300 0.025 0.000 1.148 115 P CA 1.899 65.024 63.100 0.041 0.000 0.779 115 P CB 0.016 31.721 31.700 0.009 0.000 0.780 116 K N -1.476 118.950 120.400 0.042 0.000 2.506 116 K HA 0.340 4.660 4.320 0.001 0.000 0.204 116 K C 0.166 176.788 176.600 0.037 0.000 1.045 116 K CA -0.267 56.038 56.287 0.031 0.000 1.074 116 K CB 0.785 33.304 32.500 0.032 0.000 0.842 116 K HN -0.094 nan 8.250 nan 0.000 0.514 117 A N 1.672 124.514 122.820 0.037 0.000 2.990 117 A HA 0.107 4.428 4.320 0.001 0.000 0.282 117 A C 0.792 178.371 177.584 -0.007 0.000 1.688 117 A CA -0.027 52.029 52.037 0.033 0.000 1.391 117 A CB -0.177 18.846 19.000 0.038 0.000 1.112 117 A HN 0.187 nan 8.150 nan 0.000 0.588 118 K N 0.676 121.078 120.400 0.003 0.000 2.147 118 K HA -0.114 4.207 4.320 0.001 0.000 0.205 118 K C 1.552 178.144 176.600 -0.014 0.000 1.049 118 K CA 1.416 57.697 56.287 -0.011 0.000 0.936 118 K CB 0.039 32.539 32.500 -0.000 0.000 0.722 118 K HN 0.645 nan 8.250 nan 0.000 0.446 119 N N 0.648 119.352 118.700 0.006 0.000 2.171 119 N HA -0.090 4.651 4.740 0.001 0.000 0.184 119 N C 1.797 177.312 175.510 0.008 0.000 1.021 119 N CA 0.978 54.037 53.050 0.015 0.000 0.854 119 N CB -0.088 38.422 38.487 0.038 0.000 0.994 119 N HN 0.122 nan 8.380 nan 0.000 0.426 120 L N 1.513 122.743 121.223 0.011 0.000 2.042 120 L HA -0.193 4.148 4.340 0.001 0.000 0.210 120 L C 2.443 179.207 176.870 -0.177 0.000 1.076 120 L CA 1.257 56.101 54.840 0.007 0.000 0.749 120 L CB -0.434 41.640 42.059 0.026 0.000 0.893 120 L HN 0.195 nan 8.230 nan 0.000 0.432 121 Q N -0.481 119.223 119.800 -0.160 0.000 2.124 121 Q HA -0.256 4.085 4.340 0.001 0.000 0.202 121 Q C 1.772 177.670 176.000 -0.171 0.000 0.977 121 Q CA 1.831 57.519 55.803 -0.191 0.000 0.850 121 Q CB -0.080 28.589 28.738 -0.114 0.000 0.901 121 Q HN 0.426 nan 8.270 nan 0.000 0.429 122 D N 0.316 120.654 120.400 -0.103 0.000 2.097 122 D HA -0.116 4.525 4.640 0.001 0.000 0.197 122 D C 1.637 177.896 176.300 -0.069 0.000 0.984 122 D CA 0.956 54.917 54.000 -0.066 0.000 0.826 122 D CB -0.001 40.785 40.800 -0.024 0.000 0.973 122 D HN 0.152 nan 8.370 nan 0.000 0.460 123 I N 0.586 121.118 120.570 -0.063 0.000 2.127 123 I HA -0.291 3.879 4.170 0.001 0.000 0.241 123 I C 2.512 178.561 176.117 -0.113 0.000 1.075 123 I CA 1.280 62.572 61.300 -0.014 0.000 1.334 123 I CB -0.442 37.619 38.000 0.102 0.000 1.040 123 I HN 0.018 nan 8.210 nan 0.000 0.405 124 A N 1.007 123.563 122.820 -0.440 0.000 1.883 124 A HA -0.251 4.069 4.320 0.001 0.000 0.217 124 A C 2.538 179.996 177.584 -0.210 0.000 1.186 124 A CA 2.542 54.222 52.037 -0.595 0.000 0.624 124 A CB -1.053 17.304 19.000 -1.072 0.000 0.822 124 A HN 0.549 nan 8.150 nan 0.000 0.444 125 S N 0.084 115.679 115.700 -0.176 0.000 2.370 125 S HA -0.228 4.243 4.470 0.001 0.000 0.226 125 S C 1.876 176.490 174.600 0.022 0.000 1.033 125 S CA 1.634 59.790 58.200 -0.073 0.000 1.011 125 S CB -0.413 62.736 63.200 -0.084 0.000 0.852 125 S HN 0.607 nan 8.310 nan 0.000 0.457 126 K N 1.034 121.438 120.400 0.007 0.000 2.026 126 K HA 0.106 4.427 4.320 0.001 0.000 0.208 126 K C 2.139 178.776 176.600 0.063 0.000 1.048 126 K CA 1.605 57.914 56.287 0.037 0.000 0.929 126 K CB -0.487 32.034 32.500 0.035 0.000 0.713 126 K HN 0.390 nan 8.250 nan 0.000 0.439 127 I N -0.014 120.604 120.570 0.081 0.000 2.208 127 I HA -0.336 3.835 4.170 0.001 0.000 0.245 127 I C 2.275 178.451 176.117 0.100 0.000 1.097 127 I CA 1.430 62.796 61.300 0.110 0.000 1.363 127 I CB -0.282 37.818 38.000 0.166 0.000 1.051 127 I HN 0.180 nan 8.210 nan 0.000 0.413 128 Y N 1.262 121.548 120.300 -0.023 0.000 2.181 128 Y HA -0.266 4.285 4.550 0.001 0.000 0.288 128 Y C 2.555 178.435 175.900 -0.033 0.000 1.146 128 Y CA 1.572 59.649 58.100 -0.038 0.000 1.164 128 Y CB -0.182 38.232 38.460 -0.075 0.000 0.982 128 Y HN 0.125 nan 8.280 nan 0.000 0.515 129 A N 0.207 123.084 122.820 0.095 0.000 1.972 129 A HA -0.190 4.130 4.320 0.001 0.000 0.219 129 A C 1.608 179.172 177.584 -0.033 0.000 1.169 129 A CA 1.721 53.773 52.037 0.025 0.000 0.635 129 A CB -0.586 18.441 19.000 0.045 0.000 0.810 129 A HN 0.536 nan 8.150 nan 0.000 0.446 130 N N -0.297 118.390 118.700 -0.021 0.000 2.421 130 N HA 0.189 4.930 4.740 0.001 0.000 0.201 130 N C 0.972 176.446 175.510 -0.061 0.000 1.198 130 N CA 0.937 53.970 53.050 -0.028 0.000 0.838 130 N CB 0.175 38.663 38.487 0.001 0.000 1.011 130 N HN 0.649 nan 8.380 nan 0.000 0.463 131 G N -0.790 107.936 108.800 -0.123 0.000 2.136 131 G HA2 -0.211 3.749 3.960 0.001 0.000 0.242 131 G HA3 -0.211 3.749 3.960 0.001 0.000 0.242 131 G C 0.525 175.333 174.900 -0.153 0.000 0.989 131 G CA 0.115 45.118 45.100 -0.161 0.000 0.682 131 G HN 0.615 nan 8.290 nan 0.000 0.522 132 G N -1.571 107.158 108.800 -0.119 0.000 2.532 132 G HA2 0.702 4.663 3.960 0.001 0.000 0.291 132 G HA3 0.702 4.663 3.960 0.001 0.000 0.291 132 G C -0.301 174.572 174.900 -0.045 0.000 1.349 132 G CA -0.027 45.041 45.100 -0.053 0.000 1.038 132 G HN 0.936 nan 8.290 nan 0.000 0.518 133 V N 0.226 120.171 119.914 0.052 0.000 2.555 133 V HA 0.425 4.546 4.120 0.001 0.000 0.302 133 V C -0.274 175.951 176.094 0.218 0.000 1.038 133 V CA -0.492 61.877 62.300 0.114 0.000 0.887 133 V CB 1.657 33.524 31.823 0.075 0.000 0.991 133 V HN 0.486 nan 8.190 nan 0.000 0.434 134 I N 3.890 124.615 120.570 0.259 0.000 2.339 134 I HA 0.725 4.895 4.170 0.001 0.000 0.290 134 I C 0.235 176.484 176.117 0.220 0.000 0.994 134 I CA -0.293 61.156 61.300 0.249 0.000 1.191 134 I CB 1.614 39.682 38.000 0.112 0.000 1.343 134 I HN 0.715 nan 8.210 nan 0.000 0.458 135 A N 5.368 128.332 122.820 0.240 0.000 2.380 135 A HA 0.994 5.315 4.320 0.001 0.000 0.315 135 A C -0.904 176.619 177.584 -0.102 0.000 1.101 135 A CA -0.537 51.549 52.037 0.081 0.000 0.771 135 A CB 1.827 20.886 19.000 0.098 0.000 1.287 135 A HN 0.817 nan 8.150 nan 0.000 0.436 136 A N 1.020 123.723 122.820 -0.196 0.000 2.566 136 A HA 0.697 5.018 4.320 0.001 0.000 0.297 136 A C -0.602 176.832 177.584 -0.250 0.000 1.059 136 A CA -0.232 51.630 52.037 -0.292 0.000 0.691 136 A CB 0.581 19.452 19.000 -0.216 0.000 1.282 136 A HN 1.764 nan 8.150 nan 0.000 0.401 140 G N 1.981 110.793 108.800 0.021 0.000 2.469 140 G HA2 -0.211 3.750 3.960 0.001 0.000 0.219 140 G HA3 -0.211 3.750 3.960 0.001 0.000 0.219 140 G C -0.852 173.944 174.900 -0.174 0.000 1.150 140 G CA 1.014 46.172 45.100 0.096 0.000 0.763 140 G HN 0.255 nan 8.290 nan 0.000 0.561 141 P HA 0.004 nan 4.420 nan 0.000 0.229 141 P C 1.794 178.767 177.300 -0.545 0.000 1.150 141 P CA 0.385 62.938 63.100 -0.911 0.000 0.765 141 P CB -0.082 31.426 31.700 -0.319 0.000 0.783 142 L N -1.685 119.435 121.223 -0.171 0.000 2.265 142 L HA -0.139 4.202 4.340 0.001 0.000 0.215 142 L C 2.084 178.936 176.870 -0.030 0.000 1.117 142 L CA 0.782 55.606 54.840 -0.027 0.000 0.782 142 L CB -0.791 41.308 42.059 0.066 0.000 0.914 142 L HN 0.068 nan 8.230 nan 0.000 0.441 143 L N -0.680 120.459 121.223 -0.140 0.000 2.265 143 L HA -0.150 4.190 4.340 0.001 0.000 0.215 143 L C 2.044 178.889 176.870 -0.042 0.000 1.117 143 L CA 1.492 56.202 54.840 -0.218 0.000 0.782 143 L CB -0.403 41.359 42.059 -0.494 0.000 0.914 143 L HN 0.032 nan 8.230 nan 0.000 0.441 144 F N -0.958 118.949 119.950 -0.071 0.000 2.502 144 F HA 0.031 4.559 4.527 0.001 0.000 0.298 144 F C 1.064 176.820 175.800 -0.073 0.000 1.111 144 F CA -0.471 57.474 58.000 -0.092 0.000 1.445 144 F CB -1.249 37.708 39.000 -0.071 0.000 1.081 144 F HN 0.097 nan 8.300 nan 0.000 0.558 145 D N 0.373 120.840 120.400 0.111 0.000 2.356 145 D HA 0.299 4.939 4.640 0.001 0.000 0.272 145 D C 1.289 177.603 176.300 0.023 0.000 1.337 145 D CA 1.004 55.036 54.000 0.052 0.000 0.970 145 D CB -0.117 40.699 40.800 0.027 0.000 1.092 145 D HN 0.439 nan 8.370 nan 0.000 0.516 146 G N 3.343 112.149 108.800 0.010 0.000 2.136 146 G HA2 -0.271 3.689 3.960 0.001 0.000 0.242 146 G HA3 -0.271 3.689 3.960 0.001 0.000 0.242 146 G C 0.226 175.110 174.900 -0.026 0.000 0.989 146 G CA 0.164 45.258 45.100 -0.011 0.000 0.682 146 G HN 0.591 nan 8.290 nan 0.000 0.522 147 L N 2.141 123.348 121.223 -0.027 0.000 2.385 147 L HA 0.541 4.882 4.340 0.001 0.000 0.281 147 L C 0.390 177.198 176.870 -0.103 0.000 1.106 147 L CA -0.709 54.089 54.840 -0.069 0.000 0.856 147 L CB 0.158 42.180 42.059 -0.061 0.000 1.186 147 L HN 0.131 nan 8.230 nan 0.000 0.453 148 I N 4.346 124.861 120.570 -0.091 0.000 2.365 148 I HA 0.189 4.359 4.170 0.001 0.000 0.291 148 I C 0.223 176.283 176.117 -0.095 0.000 1.004 148 I CA -0.297 60.953 61.300 -0.082 0.000 1.311 148 I CB 1.000 38.969 38.000 -0.052 0.000 1.401 148 I HN 0.571 nan 8.210 nan 0.000 0.491 149 D N 5.867 126.210 120.400 -0.095 0.000 2.343 149 D HA 0.077 4.718 4.640 0.001 0.000 0.255 149 D C 1.097 177.386 176.300 -0.019 0.000 1.187 149 D CA 0.009 53.973 54.000 -0.060 0.000 0.875 149 D CB 1.122 41.890 40.800 -0.054 0.000 1.136 149 D HN 0.523 nan 8.370 nan 0.000 0.469 150 I N 3.946 124.517 120.570 0.001 0.000 2.493 150 I HA -0.214 3.957 4.170 0.001 0.000 0.254 150 I C 1.861 177.982 176.117 0.007 0.000 1.160 150 I CA 0.919 62.221 61.300 0.002 0.000 1.445 150 I CB 0.274 38.278 38.000 0.007 0.000 1.086 150 I HN 0.320 nan 8.210 nan 0.000 0.433 151 K N -0.376 120.036 120.400 0.019 0.000 2.155 151 K HA -0.097 4.223 4.320 0.001 0.000 0.203 151 K C 1.860 178.464 176.600 0.007 0.000 1.052 151 K CA 1.817 58.113 56.287 0.015 0.000 0.948 151 K CB -0.053 32.462 32.500 0.025 0.000 0.728 151 K HN 0.470 nan 8.250 nan 0.000 0.448 152 T N -3.686 110.869 114.554 0.003 0.000 3.015 152 T HA 0.059 4.410 4.350 0.001 0.000 0.250 152 T C 1.032 175.725 174.700 -0.011 0.000 1.057 152 T CA 0.742 62.839 62.100 -0.005 0.000 1.066 152 T CB 0.232 69.094 68.868 -0.009 0.000 0.959 152 T HN 0.080 nan 8.240 nan 0.000 0.488 153 T N 0.669 115.215 114.554 -0.014 0.000 7.776 153 T HA -0.172 4.178 4.350 0.001 0.000 0.302 153 T C 0.372 175.058 174.700 -0.023 0.000 2.093 153 T CA 1.386 63.476 62.100 -0.017 0.000 3.360 153 T CB -1.150 67.710 68.868 -0.012 0.000 1.793 153 T HN 0.626 nan 8.240 nan 0.000 1.076 154 R N 1.135 121.618 120.500 -0.028 0.000 2.691 154 R HA 0.500 4.841 4.340 0.001 0.000 0.259 154 R C -2.891 173.377 176.300 -0.053 0.000 1.048 154 R CA -2.383 53.696 56.100 -0.034 0.000 1.086 154 R CB 0.228 30.511 30.300 -0.030 0.000 1.166 154 R HN 0.055 nan 8.270 nan 0.000 0.526 155 P HA -0.084 nan 4.420 nan 0.000 0.262 155 P C 0.599 177.825 177.300 -0.125 0.000 1.182 155 P CA 0.406 63.459 63.100 -0.080 0.000 0.761 155 P CB 0.426 32.091 31.700 -0.058 0.000 0.795 156 L N 5.047 126.155 121.223 -0.193 0.000 2.079 156 L HA -0.151 4.190 4.340 0.001 0.000 0.210 156 L C 1.680 178.351 176.870 -0.332 0.000 1.081 156 L CA 1.638 56.293 54.840 -0.309 0.000 0.752 156 L CB -0.344 41.428 42.059 -0.478 0.000 0.896 156 L HN 0.405 nan 8.230 nan 0.000 0.433 157 I N -2.876 117.509 120.570 -0.308 0.000 3.684 157 I HA 0.068 4.238 4.170 0.001 0.000 0.304 157 I C 0.859 176.891 176.117 -0.141 0.000 1.278 157 I CA -0.234 60.897 61.300 -0.282 0.000 1.272 157 I CB -0.511 37.293 38.000 -0.326 0.000 1.029 157 I HN 0.172 nan 8.210 nan 0.000 0.458 158 E N 2.276 122.412 120.200 -0.107 0.000 2.417 158 E HA 0.238 4.589 4.350 0.001 0.000 0.261 158 E C 1.290 177.860 176.600 -0.050 0.000 1.000 158 E CA 0.861 57.225 56.400 -0.060 0.000 0.919 158 E CB 0.271 29.942 29.700 -0.048 0.000 0.955 158 E HN 0.561 nan 8.360 nan 0.000 0.455 159 G N 3.852 112.633 108.800 -0.032 0.000 2.179 159 G HA2 -0.235 3.726 3.960 0.001 0.000 0.260 159 G HA3 -0.235 3.726 3.960 0.001 0.000 0.260 159 G C 0.006 174.890 174.900 -0.026 0.000 0.977 159 G CA 0.285 45.372 45.100 -0.023 0.000 0.641 159 G HN 0.464 nan 8.290 nan 0.000 0.533 160 K N 0.242 120.618 120.400 -0.040 0.000 2.123 160 K HA 0.784 5.105 4.320 0.001 0.000 0.248 160 K C 0.193 176.779 176.600 -0.024 0.000 0.969 160 K CA 0.050 56.310 56.287 -0.044 0.000 0.882 160 K CB 1.880 34.326 32.500 -0.090 0.000 1.080 160 K HN 0.611 nan 8.250 nan 0.000 0.441 161 A N 2.609 125.415 122.820 -0.022 0.000 2.292 161 A HA 0.673 4.993 4.320 0.001 0.000 0.319 161 A C -0.073 177.506 177.584 -0.008 0.000 1.206 161 A CA -0.699 51.331 52.037 -0.013 0.000 0.835 161 A CB -0.087 18.899 19.000 -0.024 0.000 1.164 161 A HN 0.747 nan 8.150 nan 0.000 0.505 162 I N -0.891 119.692 120.570 0.023 0.000 2.969 162 I HA 0.840 5.011 4.170 0.001 0.000 0.307 162 I C -0.359 175.766 176.117 0.014 0.000 1.149 162 I CA -0.518 60.820 61.300 0.063 0.000 1.008 162 I CB 2.236 40.347 38.000 0.185 0.000 1.232 162 I HN 0.476 nan 8.210 nan 0.000 0.435 163 T N 1.561 116.131 114.554 0.025 0.000 2.841 163 T HA 0.967 5.318 4.350 0.001 0.000 0.276 163 T C -0.343 174.493 174.700 0.227 0.000 1.003 163 T CA -0.125 61.969 62.100 -0.010 0.000 0.995 163 T CB 1.618 70.479 68.868 -0.011 0.000 1.260 163 T HN 1.374 nan 8.240 nan 0.000 0.581 164 G N 0.177 109.170 108.800 0.322 0.000 2.324 164 G HA2 0.316 4.277 3.960 0.001 0.000 0.293 164 G HA3 0.316 4.277 3.960 0.001 0.000 0.293 164 G C -1.607 173.448 174.900 0.258 0.000 1.297 164 G CA -0.996 44.261 45.100 0.261 0.000 0.853 164 G HN 0.715 nan 8.290 nan 0.000 0.535 165 F N 3.182 123.081 119.950 -0.084 0.000 2.557 165 F HA 0.389 4.916 4.527 0.001 0.000 0.384 165 F C -1.170 174.566 175.800 -0.106 0.000 1.057 165 F CA -0.714 57.183 58.000 -0.172 0.000 1.169 165 F CB 0.873 39.551 39.000 -0.537 0.000 1.070 165 F HN 0.211 nan 8.300 nan 0.000 0.554 166 P HA 0.007 nan 4.420 nan 0.000 0.277 166 P C 0.500 177.610 177.300 -0.316 0.000 1.240 166 P CA -0.422 62.517 63.100 -0.268 0.000 0.798 166 P CB 1.443 33.035 31.700 -0.180 0.000 0.979 167 L N 2.291 123.414 121.223 -0.167 0.000 2.079 167 L HA -0.191 4.150 4.340 0.001 0.000 0.210 167 L C 2.379 179.216 176.870 -0.054 0.000 1.081 167 L CA 1.983 56.783 54.840 -0.066 0.000 0.752 167 L CB -1.376 40.653 42.059 -0.050 0.000 0.896 167 L HN 0.551 nan 8.230 nan 0.000 0.433 168 E N -0.951 119.192 120.200 -0.096 0.000 2.147 168 E HA -0.251 4.100 4.350 0.001 0.000 0.199 168 E C 2.066 178.624 176.600 -0.069 0.000 1.005 168 E CA 1.348 57.704 56.400 -0.074 0.000 0.810 168 E CB -0.499 29.139 29.700 -0.103 0.000 0.736 168 E HN 0.641 nan 8.360 nan 0.000 0.460 169 G N 0.640 109.297 108.800 -0.238 0.000 2.402 169 G HA2 -0.247 3.714 3.960 0.001 0.000 0.216 169 G HA3 -0.247 3.714 3.960 0.001 0.000 0.216 169 G C 1.375 176.418 174.900 0.237 0.000 1.162 169 G CA 0.687 45.658 45.100 -0.215 0.000 0.777 169 G HN 0.219 nan 8.290 nan 0.000 0.539 170 E N 0.606 120.978 120.200 0.288 0.000 2.110 170 E HA -0.078 4.273 4.350 0.001 0.000 0.193 170 E C 2.574 179.333 176.600 0.265 0.000 0.988 170 E CA 0.563 57.214 56.400 0.417 0.000 0.804 170 E CB -0.206 29.723 29.700 0.382 0.000 0.745 170 E HN 0.535 nan 8.360 nan 0.000 0.458 171 I N 1.353 122.024 120.570 0.168 0.000 2.202 171 I HA -0.235 3.936 4.170 0.001 0.000 0.242 171 I C 2.590 178.794 176.117 0.145 0.000 1.091 171 I CA 1.115 62.491 61.300 0.127 0.000 1.368 171 I CB -0.415 37.633 38.000 0.081 0.000 1.058 171 I HN -0.008 nan 8.210 nan 0.000 0.410 172 A N 0.870 123.791 122.820 0.168 0.000 1.940 172 A HA -0.150 4.171 4.320 0.001 0.000 0.219 172 A C 2.261 179.972 177.584 0.211 0.000 1.176 172 A CA 1.469 53.622 52.037 0.193 0.000 0.631 172 A CB -0.863 18.287 19.000 0.250 0.000 0.814 172 A HN 0.422 nan 8.150 nan 0.000 0.446 173 L N -1.272 120.113 121.223 0.271 0.000 2.478 173 L HA 0.095 4.436 4.340 0.001 0.000 0.223 173 L C 1.730 178.729 176.870 0.215 0.000 1.140 173 L CA 0.564 55.571 54.840 0.279 0.000 0.842 173 L CB -0.394 41.902 42.059 0.396 0.000 0.953 173 L HN 0.608 nan 8.230 nan 0.000 0.452 174 G N 0.237 109.146 108.800 0.182 0.000 2.160 174 G HA2 -0.266 3.695 3.960 0.001 0.000 0.251 174 G HA3 -0.266 3.695 3.960 0.001 0.000 0.251 174 G C 0.687 175.661 174.900 0.123 0.000 1.008 174 G CA 0.442 45.620 45.100 0.131 0.000 0.724 174 G HN 0.347 nan 8.290 nan 0.000 0.514 175 V N -1.965 118.048 119.914 0.165 0.000 3.578 175 V HA 0.230 4.351 4.120 0.001 0.000 0.290 175 V C 2.031 178.182 176.094 0.094 0.000 1.376 175 V CA 1.208 63.571 62.300 0.105 0.000 1.083 175 V CB 0.352 32.286 31.823 0.184 0.000 0.911 175 V HN 0.391 nan 8.190 nan 0.000 0.433 176 D N 2.394 122.869 120.400 0.124 0.000 2.182 176 D HA -0.306 4.335 4.640 0.001 0.000 0.201 176 D C 1.535 177.861 176.300 0.043 0.000 0.986 176 D CA 1.867 55.929 54.000 0.103 0.000 0.847 176 D CB -0.416 40.442 40.800 0.096 0.000 0.942 176 D HN 0.651 nan 8.370 nan 0.000 0.467 177 D N 1.354 121.764 120.400 0.017 0.000 2.219 177 D HA -0.144 4.496 4.640 0.001 0.000 0.205 177 D C 2.352 178.624 176.300 -0.047 0.000 0.970 177 D CA 0.304 54.298 54.000 -0.011 0.000 0.851 177 D CB -0.630 40.164 40.800 -0.010 0.000 0.943 177 D HN 0.371 nan 8.370 nan 0.000 0.488 178 I N 0.441 120.954 120.570 -0.096 0.000 2.439 178 I HA -0.165 4.006 4.170 0.001 0.000 0.251 178 I C 2.519 178.573 176.117 -0.105 0.000 1.139 178 I CA 0.464 61.651 61.300 -0.188 0.000 1.438 178 I CB -0.149 37.549 38.000 -0.503 0.000 1.085 178 I HN -0.071 nan 8.210 nan 0.000 0.427 179 L N 0.246 121.455 121.223 -0.023 0.000 2.131 179 L HA -0.161 4.180 4.340 0.001 0.000 0.210 179 L C 2.690 179.546 176.870 -0.024 0.000 1.092 179 L CA 1.335 56.181 54.840 0.009 0.000 0.759 179 L CB -0.592 41.506 42.059 0.066 0.000 0.903 179 L HN 0.219 nan 8.230 nan 0.000 0.435 180 R N -0.559 119.929 120.500 -0.021 0.000 2.075 180 R HA -0.030 4.311 4.340 0.001 0.000 0.226 180 R C 2.564 178.846 176.300 -0.030 0.000 1.114 180 R CA 1.289 57.375 56.100 -0.023 0.000 0.972 180 R CB -0.265 30.027 30.300 -0.013 0.000 0.869 180 R HN 0.237 nan 8.270 nan 0.000 0.437 181 S N 1.171 116.849 115.700 -0.036 0.000 2.359 181 S HA -0.121 4.350 4.470 0.001 0.000 0.224 181 S C 1.664 176.245 174.600 -0.031 0.000 1.035 181 S CA 1.301 59.481 58.200 -0.034 0.000 1.018 181 S CB -0.151 63.023 63.200 -0.042 0.000 0.876 181 S HN 0.337 nan 8.310 nan 0.000 0.448 182 R N 1.044 121.518 120.500 -0.043 0.000 2.334 182 R HA 0.208 4.548 4.340 0.001 0.000 0.220 182 R C -0.388 175.862 176.300 -0.083 0.000 0.917 182 R CA -0.039 56.036 56.100 -0.041 0.000 1.073 182 R CB -0.040 30.250 30.300 -0.017 0.000 1.056 182 R HN 0.266 nan 8.270 nan 0.000 0.506 183 K N 1.225 121.582 120.400 -0.071 0.000 3.257 183 K HA -0.188 4.133 4.320 0.001 0.000 0.270 183 K C -0.614 175.914 176.600 -0.120 0.000 0.984 183 K CA 0.672 56.913 56.287 -0.075 0.000 0.739 183 K CB -1.801 30.665 32.500 -0.057 0.000 1.351 183 K HN 0.289 nan 8.250 nan 0.000 0.463 184 L N -0.386 120.756 121.223 -0.136 0.000 2.352 184 L HA 0.415 4.755 4.340 0.001 0.000 0.269 184 L C 1.125 177.939 176.870 -0.094 0.000 1.034 184 L CA -0.686 54.045 54.840 -0.182 0.000 0.806 184 L CB 1.671 43.573 42.059 -0.262 0.000 1.244 184 L HN 0.145 nan 8.230 nan 0.000 0.447 185 T N -0.501 114.000 114.554 -0.089 0.000 2.892 185 T HA 0.598 4.949 4.350 0.001 0.000 0.280 185 T C -0.225 174.472 174.700 -0.005 0.000 1.004 185 T CA -0.197 61.877 62.100 -0.045 0.000 0.950 185 T CB 1.440 70.279 68.868 -0.048 0.000 1.309 185 T HN 0.835 nan 8.240 nan 0.000 0.592 186 T N -1.422 113.122 114.554 -0.017 0.000 2.907 186 T HA 0.507 4.857 4.350 0.001 0.000 0.290 186 T C 1.262 175.919 174.700 -0.072 0.000 1.066 186 T CA -0.610 61.479 62.100 -0.018 0.000 1.012 186 T CB 0.963 69.790 68.868 -0.069 0.000 1.184 186 T HN 0.212 nan 8.240 nan 0.000 0.522 187 V N 0.769 120.613 119.914 -0.117 0.000 2.295 187 V HA -0.127 3.994 4.120 0.001 0.000 0.246 187 V C 2.808 178.748 176.094 -0.257 0.000 1.049 187 V CA 2.390 64.607 62.300 -0.138 0.000 1.024 187 V CB -1.004 30.767 31.823 -0.087 0.000 0.648 187 V HN 1.077 nan 8.190 nan 0.000 0.447 188 E N 0.248 120.094 120.200 -0.589 0.000 2.070 188 E HA -0.291 4.059 4.350 0.001 0.000 0.197 188 E C 2.434 178.914 176.600 -0.200 0.000 1.004 188 E CA 1.686 57.725 56.400 -0.602 0.000 0.805 188 E CB -0.105 29.179 29.700 -0.693 0.000 0.744 188 E HN 0.475 nan 8.360 nan 0.000 0.451 189 R N -0.334 120.076 120.500 -0.151 0.000 2.120 189 R HA -0.095 4.246 4.340 0.001 0.000 0.234 189 R C 2.382 178.661 176.300 -0.036 0.000 1.123 189 R CA 1.155 57.212 56.100 -0.071 0.000 0.975 189 R CB -0.018 30.246 30.300 -0.060 0.000 0.866 189 R HN 0.122 nan 8.270 nan 0.000 0.446 190 V N 0.523 120.419 119.914 -0.029 0.000 2.358 190 V HA -0.211 3.910 4.120 0.001 0.000 0.246 190 V C 2.335 178.455 176.094 0.043 0.000 1.047 190 V CA 1.847 64.155 62.300 0.013 0.000 1.035 190 V CB -0.591 31.249 31.823 0.028 0.000 0.658 190 V HN 0.417 nan 8.190 nan 0.000 0.452 191 A N 0.691 123.545 122.820 0.056 0.000 1.865 191 A HA -0.264 4.056 4.320 0.001 0.000 0.217 191 A C 2.076 179.692 177.584 0.054 0.000 1.191 191 A CA 2.250 54.341 52.037 0.090 0.000 0.623 191 A CB -0.753 18.340 19.000 0.156 0.000 0.826 191 A HN 0.587 nan 8.150 nan 0.000 0.444 192 N N -0.444 118.276 118.700 0.034 0.000 2.244 192 N HA -0.138 4.602 4.740 0.001 0.000 0.183 192 N C 1.675 177.192 175.510 0.011 0.000 1.016 192 N CA 1.476 54.539 53.050 0.022 0.000 0.866 192 N CB -0.292 38.203 38.487 0.013 0.000 0.980 192 N HN 0.690 nan 8.380 nan 0.000 0.430 193 K N 0.873 121.277 120.400 0.007 0.000 2.148 193 K HA 0.046 4.367 4.320 0.001 0.000 0.204 193 K C 0.728 177.330 176.600 0.004 0.000 1.050 193 K CA 0.877 57.166 56.287 0.003 0.000 0.942 193 K CB 0.155 32.655 32.500 -0.000 0.000 0.724 193 K HN 0.131 nan 8.250 nan 0.000 0.446 194 N N -0.220 118.486 118.700 0.010 0.000 2.251 194 N HA 0.046 4.787 4.740 0.001 0.000 0.217 194 N C 0.076 175.581 175.510 -0.007 0.000 1.124 194 N CA 0.704 53.755 53.050 0.001 0.000 0.843 194 N CB 1.324 39.816 38.487 0.008 0.000 1.024 194 N HN 0.408 nan 8.380 nan 0.000 0.501 195 G N 0.773 109.573 108.800 0.000 0.000 2.143 195 G HA2 -0.258 3.703 3.960 0.001 0.000 0.248 195 G HA3 -0.258 3.703 3.960 0.001 0.000 0.248 195 G C 0.143 175.043 174.900 -0.001 0.000 0.991 195 G CA 0.326 45.425 45.100 -0.003 0.000 0.689 195 G HN 0.547 nan 8.290 nan 0.000 0.522 196 A N -0.533 122.295 122.820 0.013 0.000 2.281 196 A HA 0.810 5.131 4.320 0.001 0.000 0.329 196 A C 0.361 177.975 177.584 0.051 0.000 1.122 196 A CA -0.003 52.048 52.037 0.023 0.000 0.850 196 A CB 0.985 20.005 19.000 0.033 0.000 1.207 196 A HN 0.581 nan 8.150 nan 0.000 0.495 197 K N 0.903 121.334 120.400 0.051 0.000 2.213 197 K HA 0.358 4.679 4.320 0.001 0.000 0.270 197 K C -1.709 174.957 176.600 0.110 0.000 1.002 197 K CA -0.299 56.029 56.287 0.068 0.000 0.868 197 K CB 0.739 33.258 32.500 0.031 0.000 1.093 197 K HN 0.696 nan 8.250 nan 0.000 0.454 198 Y N 5.647 125.959 120.300 0.019 0.000 2.327 198 Y HA 0.321 4.872 4.550 0.001 0.000 0.336 198 Y C -1.204 174.713 175.900 0.029 0.000 1.035 198 Y CA -0.621 57.496 58.100 0.028 0.000 1.165 198 Y CB 0.669 39.142 38.460 0.021 0.000 1.181 198 Y HN 0.450 nan 8.280 nan 0.000 0.494 199 L N 7.113 127.981 121.223 -0.593 0.000 2.305 199 L HA 0.679 5.020 4.340 0.001 0.000 0.284 199 L C -0.091 176.391 176.870 -0.647 0.000 1.013 199 L CA -0.955 53.630 54.840 -0.425 0.000 0.819 199 L CB 1.395 43.372 42.059 -0.136 0.000 1.227 199 L HN 0.776 nan 8.230 nan 0.000 0.417 200 A N 5.732 128.264 122.820 -0.480 0.000 2.316 200 A HA 0.763 5.084 4.320 0.001 0.000 0.284 200 A C -2.257 175.037 177.584 -0.483 0.000 1.115 200 A CA -1.232 50.576 52.037 -0.381 0.000 0.812 200 A CB 0.066 18.994 19.000 -0.119 0.000 1.064 200 A HN 0.463 nan 8.150 nan 0.000 0.489 201 P HA 0.259 nan 4.420 nan 0.000 0.274 201 P C 0.652 177.584 177.300 -0.613 0.000 1.246 201 P CA -0.378 62.189 63.100 -0.889 0.000 0.795 201 P CB 0.686 32.088 31.700 -0.497 0.000 1.006 202 I N 0.138 120.325 120.570 -0.639 0.000 2.202 202 I HA -0.160 4.011 4.170 0.001 0.000 0.242 202 I C 0.784 176.442 176.117 -0.765 0.000 1.091 202 I CA 1.450 62.371 61.300 -0.633 0.000 1.368 202 I CB -0.487 37.120 38.000 -0.654 0.000 1.058 202 I HN 0.414 nan 8.210 nan 0.000 0.410 203 H N -0.960 117.780 119.070 -0.549 0.000 2.690 203 H HA 0.212 4.769 4.556 0.001 0.000 0.368 203 H C -1.935 172.899 175.328 -0.823 0.000 1.150 203 H CA -1.962 53.534 56.048 -0.921 0.000 1.174 203 H CB 1.404 30.227 29.762 -1.566 0.000 1.684 203 H HN -0.250 nan 8.280 nan 0.000 0.538 204 P HA -0.154 nan 4.420 nan 0.000 0.223 204 P C 0.290 177.594 177.300 0.007 0.000 1.144 204 P CA 1.072 63.984 63.100 -0.314 0.000 0.783 204 P CB -0.001 31.551 31.700 -0.247 0.000 0.771 205 W N -2.132 119.262 121.300 0.158 0.000 3.220 205 W HA 0.340 5.001 4.660 0.001 0.000 0.328 205 W C -0.517 176.106 176.519 0.174 0.000 1.205 205 W CA -0.537 56.920 57.345 0.186 0.000 1.773 205 W CB -1.095 28.459 29.460 0.157 0.000 1.086 205 W HN -0.286 nan 8.180 nan 0.000 0.622 206 D N 1.998 122.441 120.400 0.072 0.000 2.399 206 D HA -0.060 4.581 4.640 0.001 0.000 0.241 206 D C -0.250 176.172 176.300 0.204 0.000 1.133 206 D CA 0.322 54.403 54.000 0.135 0.000 0.890 206 D CB 0.667 41.456 40.800 -0.018 0.000 1.201 206 D HN -0.076 nan 8.370 nan 0.000 0.432 207 D N 1.441 121.969 120.400 0.213 0.000 2.359 207 D HA 0.051 4.692 4.640 0.001 0.000 0.250 207 D C -1.329 175.117 176.300 0.242 0.000 1.264 207 D CA 0.054 54.178 54.000 0.207 0.000 0.911 207 D CB -0.550 40.358 40.800 0.179 0.000 1.056 207 D HN 0.304 nan 8.370 nan 0.000 0.499 208 Y N 2.174 122.508 120.300 0.056 0.000 2.433 208 Y HA 0.404 4.955 4.550 0.001 0.000 0.337 208 Y C -0.982 174.929 175.900 0.017 0.000 1.026 208 Y CA -0.523 57.586 58.100 0.016 0.000 1.037 208 Y CB 1.395 39.840 38.460 -0.025 0.000 1.245 208 Y HN 0.355 nan 8.280 nan 0.000 0.443 209 S N 6.062 121.472 115.700 -0.485 0.000 2.556 209 S HA 0.739 5.210 4.470 0.001 0.000 0.271 209 S C -1.932 172.409 174.600 -0.432 0.000 1.135 209 S CA -0.885 57.112 58.200 -0.337 0.000 0.858 209 S CB 2.006 65.127 63.200 -0.132 0.000 1.114 209 S HN 0.462 nan 8.310 nan 0.000 0.468 210 I N 1.735 122.144 120.570 -0.267 0.000 2.545 210 I HA 0.443 4.614 4.170 0.001 0.000 0.292 210 I C -0.485 175.570 176.117 -0.103 0.000 1.040 210 I CA -0.355 60.822 61.300 -0.204 0.000 1.068 210 I CB 1.964 39.861 38.000 -0.171 0.000 1.251 210 I HN 0.762 nan 8.210 nan 0.000 0.424 211 T N 3.871 118.376 114.554 -0.080 0.000 2.758 211 T HA 0.276 4.626 4.350 0.001 0.000 0.285 211 T C -0.522 174.159 174.700 -0.032 0.000 0.981 211 T CA -0.342 61.733 62.100 -0.041 0.000 0.965 211 T CB 1.215 70.065 68.868 -0.030 0.000 0.927 211 T HN 0.400 nan 8.240 nan 0.000 0.448 212 D N 2.341 122.731 120.400 -0.018 0.000 2.454 212 D HA 0.507 5.147 4.640 0.001 0.000 0.247 212 D C 1.089 177.395 176.300 0.009 0.000 1.129 212 D CA 0.532 54.525 54.000 -0.012 0.000 0.877 212 D CB 0.577 41.365 40.800 -0.021 0.000 1.082 212 D HN 0.704 nan 8.370 nan 0.000 0.537 213 G N 4.871 113.676 108.800 0.007 0.000 2.634 213 G HA2 -0.354 3.607 3.960 0.001 0.000 0.318 213 G HA3 -0.354 3.607 3.960 0.001 0.000 0.318 213 G C 0.624 175.534 174.900 0.016 0.000 1.207 213 G CA 0.581 45.687 45.100 0.011 0.000 0.987 213 G HN 0.539 nan 8.290 nan 0.000 0.547 214 K N -0.121 120.303 120.400 0.039 0.000 2.498 214 K HA 0.478 4.799 4.320 0.001 0.000 0.207 214 K C -0.254 176.460 176.600 0.191 0.000 1.033 214 K CA -0.340 55.979 56.287 0.053 0.000 1.138 214 K CB 0.514 32.959 32.500 -0.092 0.000 0.860 214 K HN 0.255 nan 8.250 nan 0.000 0.490 215 L N 1.131 122.435 121.223 0.135 0.000 2.298 215 L HA 0.359 4.700 4.340 0.001 0.000 0.284 215 L C -1.145 175.742 176.870 0.028 0.000 1.013 215 L CA -0.683 54.188 54.840 0.051 0.000 0.824 215 L CB 1.521 43.530 42.059 -0.083 0.000 1.221 215 L HN -0.232 nan 8.230 nan 0.000 0.418 216 V N 3.885 123.832 119.914 0.056 0.000 2.487 216 V HA 0.746 4.867 4.120 0.001 0.000 0.298 216 V C -0.198 175.931 176.094 0.059 0.000 1.028 216 V CA -0.261 62.065 62.300 0.042 0.000 0.860 216 V CB 2.167 34.018 31.823 0.046 0.000 0.991 216 V HN 0.886 nan 8.190 nan 0.000 0.427 217 T N 1.224 115.795 114.554 0.028 0.000 2.900 217 T HA 0.883 5.234 4.350 0.001 0.000 0.295 217 T C -0.191 174.504 174.700 -0.008 0.000 1.044 217 T CA -0.522 61.602 62.100 0.040 0.000 0.995 217 T CB 2.106 71.038 68.868 0.107 0.000 1.072 217 T HN 0.983 nan 8.240 nan 0.000 0.473 218 G N 0.067 108.872 108.800 0.009 0.000 2.605 218 G HA2 0.553 4.514 3.960 0.001 0.000 0.296 218 G HA3 0.553 4.514 3.960 0.001 0.000 0.296 218 G C 0.195 175.152 174.900 0.096 0.000 1.304 218 G CA -0.777 44.347 45.100 0.039 0.000 0.941 218 G HN 0.665 nan 8.290 nan 0.000 0.475 219 V N 0.632 120.638 119.914 0.153 0.000 2.599 219 V HA 0.145 4.265 4.120 0.001 0.000 0.245 219 V C 1.093 177.337 176.094 0.251 0.000 1.046 219 V CA 1.645 64.071 62.300 0.209 0.000 1.065 219 V CB -1.006 30.953 31.823 0.225 0.000 0.703 219 V HN 0.861 nan 8.190 nan 0.000 0.464 220 N N -2.036 116.797 118.700 0.221 0.000 3.441 220 N HA 0.290 5.030 4.740 0.001 0.000 0.313 220 N C 0.776 176.406 175.510 0.199 0.000 1.526 220 N CA -0.063 53.123 53.050 0.228 0.000 0.871 220 N CB 1.462 40.140 38.487 0.319 0.000 1.779 220 N HN -0.109 nan 8.380 nan 0.000 0.529 221 A N 0.274 123.221 122.820 0.211 0.000 1.972 221 A HA -0.125 4.196 4.320 0.001 0.000 0.219 221 A C 1.513 179.185 177.584 0.148 0.000 1.169 221 A CA 1.409 53.529 52.037 0.138 0.000 0.635 221 A CB -0.899 18.144 19.000 0.070 0.000 0.810 221 A HN 0.635 nan 8.150 nan 0.000 0.446 222 N N 0.240 119.060 118.700 0.200 0.000 2.520 222 N HA -0.042 4.699 4.740 0.001 0.000 0.185 222 N C 1.088 176.709 175.510 0.185 0.000 1.068 222 N CA 1.258 54.423 53.050 0.192 0.000 0.911 222 N CB -0.068 38.560 38.487 0.234 0.000 0.961 222 N HN 0.437 nan 8.380 nan 0.000 0.446 223 S N -0.749 115.062 115.700 0.186 0.000 2.523 223 S HA 0.042 4.513 4.470 0.001 0.000 0.217 223 S C 1.906 176.604 174.600 0.165 0.000 0.996 223 S CA -0.119 58.182 58.200 0.169 0.000 0.921 223 S CB 0.310 63.606 63.200 0.159 0.000 0.829 223 S HN 0.408 nan 8.310 nan 0.000 0.495 224 S N 1.387 117.196 115.700 0.182 0.000 2.370 224 S HA -0.214 4.257 4.470 0.001 0.000 0.226 224 S C 1.679 176.354 174.600 0.126 0.000 1.033 224 S CA 1.056 59.383 58.200 0.211 0.000 1.011 224 S CB -0.858 62.456 63.200 0.189 0.000 0.852 224 S HN 0.597 nan 8.310 nan 0.000 0.457 225 Y N 2.800 123.099 120.300 -0.001 0.000 2.089 225 Y HA -0.153 4.398 4.550 0.001 0.000 0.282 225 Y C 2.649 178.513 175.900 -0.060 0.000 1.139 225 Y CA 1.804 59.870 58.100 -0.056 0.000 1.123 225 Y CB -0.859 37.587 38.460 -0.024 0.000 0.980 225 Y HN 0.270 nan 8.280 nan 0.000 0.493 226 S N -0.505 115.225 115.700 0.049 0.000 2.383 226 S HA -0.211 4.260 4.470 0.001 0.000 0.229 226 S C 1.869 176.403 174.600 -0.109 0.000 1.030 226 S CA 1.777 59.948 58.200 -0.048 0.000 1.002 226 S CB -0.661 62.584 63.200 0.075 0.000 0.829 226 S HN 0.612 nan 8.310 nan 0.000 0.467 227 T N 1.736 116.274 114.554 -0.028 0.000 2.777 227 T HA -0.065 4.286 4.350 0.001 0.000 0.266 227 T C 2.064 176.758 174.700 -0.010 0.000 1.040 227 T CA 1.597 63.708 62.100 0.018 0.000 1.141 227 T CB -0.613 68.323 68.868 0.114 0.000 0.868 227 T HN 0.423 nan 8.240 nan 0.000 0.444 228 T N 2.569 117.041 114.554 -0.136 0.000 2.746 228 T HA -0.008 4.343 4.350 0.001 0.000 0.267 228 T C 1.939 176.310 174.700 -0.549 0.000 1.039 228 T CA 0.654 62.456 62.100 -0.496 0.000 1.142 228 T CB -0.254 68.061 68.868 -0.922 0.000 0.866 228 T HN 0.176 nan 8.240 nan 0.000 0.444 229 I N 1.488 121.727 120.570 -0.552 0.000 2.163 229 I HA -0.118 4.052 4.170 0.001 0.000 0.243 229 I C 2.544 178.513 176.117 -0.246 0.000 1.085 229 I CA 1.447 62.457 61.300 -0.483 0.000 1.347 229 I CB -1.005 36.684 38.000 -0.518 0.000 1.044 229 I HN 0.238 nan 8.210 nan 0.000 0.408 230 R N 0.482 120.880 120.500 -0.172 0.000 2.105 230 R HA -0.153 4.188 4.340 0.001 0.000 0.239 230 R C 2.342 178.615 176.300 -0.045 0.000 1.135 230 R CA 1.594 57.645 56.100 -0.082 0.000 0.967 230 R CB -0.353 29.909 30.300 -0.062 0.000 0.861 230 R HN 0.389 nan 8.270 nan 0.000 0.442 231 A N 1.137 123.930 122.820 -0.046 0.000 1.877 231 A HA -0.140 4.181 4.320 0.001 0.000 0.216 231 A C 2.136 179.721 177.584 0.000 0.000 1.186 231 A CA 1.194 53.244 52.037 0.022 0.000 0.620 231 A CB -0.430 18.648 19.000 0.131 0.000 0.822 231 A HN 0.173 nan 8.150 nan 0.000 0.443 232 I N 0.131 120.666 120.570 -0.058 0.000 2.179 232 I HA -0.274 3.897 4.170 0.001 0.000 0.242 232 I C 2.120 178.335 176.117 0.163 0.000 1.088 232 I CA 1.353 62.679 61.300 0.044 0.000 1.357 232 I CB -0.520 37.489 38.000 0.015 0.000 1.051 232 I HN 0.270 nan 8.210 nan 0.000 0.409 233 N N 1.200 119.960 118.700 0.100 0.000 2.149 233 N HA -0.154 4.587 4.740 0.001 0.000 0.188 233 N C 1.834 177.415 175.510 0.118 0.000 1.019 233 N CA 1.662 54.797 53.050 0.141 0.000 0.857 233 N CB -0.470 38.051 38.487 0.057 0.000 0.997 233 N HN 0.385 nan 8.380 nan 0.000 0.426 234 A N 0.484 123.332 122.820 0.047 0.000 2.015 234 A HA -0.031 4.290 4.320 0.001 0.000 0.219 234 A C 2.136 179.705 177.584 -0.026 0.000 1.163 234 A CA 0.639 52.686 52.037 0.017 0.000 0.646 234 A CB -0.508 18.498 19.000 0.011 0.000 0.806 234 A HN 0.225 nan 8.150 nan 0.000 0.448 235 L N -1.444 119.726 121.223 -0.089 0.000 2.131 235 L HA -0.079 4.261 4.340 0.001 0.000 0.210 235 L C 1.162 177.818 176.870 -0.356 0.000 1.092 235 L CA 1.667 56.344 54.840 -0.272 0.000 0.759 235 L CB -0.569 41.239 42.059 -0.419 0.000 0.903 235 L HN 0.505 nan 8.230 nan 0.000 0.435 236 Y N -0.898 119.437 120.300 0.058 0.000 2.708 236 Y HA 0.344 4.895 4.550 0.001 0.000 0.287 236 Y C 1.198 177.111 175.900 0.022 0.000 1.145 236 Y CA -0.185 57.940 58.100 0.041 0.000 1.249 236 Y CB -0.402 38.089 38.460 0.052 0.000 1.152 236 Y HN 0.152 nan 8.280 nan 0.000 0.532 237 S N 0.000 115.755 115.700 0.091 0.000 2.498 237 S HA 0.000 4.471 4.470 0.001 0.000 0.327 237 S CA 0.000 58.235 58.200 0.058 0.000 1.107 237 S CB 0.000 63.220 63.200 0.034 0.000 0.593 237 S HN 0.000 nan 8.310 nan 0.000 0.517