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 1yjx_1_B DATA FIRST_RESID 2 DATA SEQUENCE AAYKLVLIRH GESAWNLENR FSGWYDADLS PAGHEEAKRG GQALRDAGYE DATA SEQUENCE FDICFTSVQK RAIRTLWTVL DAIDQMWLPV VRTWRLNERH YGGLTGLNKA DATA SEQUENCE ETAAKHGEAQ VKIWRRSYDV PPPPMEPDHP FYSNISKDRR YADLTEDQLP DATA SEQUENCE SCESLKDTIA RALPFWNEEI VPQIKEGKRV LIAAHGNSLR GIVKHLEGLS DATA SEQUENCE EEAIMELNLP TGIPIVYELD KNLKPIKPMQ FLGDEETVRK AM 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.569 177.584 -0.026 0.000 1.274 2 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 2 A CB 0.000 18.988 19.000 -0.021 0.000 0.831 3 A N -0.567 122.229 122.820 -0.041 0.000 3.658 3 A HA 0.674 4.993 4.320 -0.000 0.000 0.188 3 A C -0.019 177.598 177.584 0.054 0.000 1.601 3 A CA -0.323 51.660 52.037 -0.089 0.000 1.765 3 A CB -0.913 17.900 19.000 -0.312 0.000 1.546 3 A HN 0.679 nan 8.150 nan 0.000 0.555 4 Y N 0.723 121.049 120.300 0.044 0.000 2.944 4 Y HA 0.266 4.816 4.550 -0.001 0.000 0.340 4 Y C 1.047 177.006 175.900 0.099 0.000 1.275 4 Y CA 0.482 58.620 58.100 0.065 0.000 1.590 4 Y CB -0.138 38.361 38.460 0.065 0.000 1.218 4 Y HN 0.635 nan 8.280 nan 0.000 0.576 5 K N 5.528 126.094 120.400 0.275 0.000 2.323 5 K HA 0.675 4.995 4.320 -0.000 0.000 0.259 5 K C -1.315 175.463 176.600 0.296 0.000 0.947 5 K CA -0.773 55.670 56.287 0.259 0.000 0.819 5 K CB 1.888 34.516 32.500 0.212 0.000 1.109 5 K HN 0.730 nan 8.250 nan 0.000 0.429 6 L N 2.429 123.848 121.223 0.327 0.000 2.346 6 L HA 0.752 5.092 4.340 -0.000 0.000 0.276 6 L C -1.198 175.884 176.870 0.354 0.000 1.006 6 L CA -1.136 53.904 54.840 0.333 0.000 0.817 6 L CB 2.043 44.286 42.059 0.307 0.000 1.272 6 L HN 0.490 nan 8.230 nan 0.000 0.421 7 V N 5.714 125.831 119.914 0.339 0.000 2.487 7 V HA 0.491 4.611 4.120 -0.000 0.000 0.298 7 V C -0.132 176.037 176.094 0.126 0.000 1.028 7 V CA -0.502 61.940 62.300 0.236 0.000 0.860 7 V CB 1.909 33.916 31.823 0.307 0.000 0.991 7 V HN 0.602 nan 8.190 nan 0.000 0.427 8 L N 5.332 126.621 121.223 0.110 0.000 2.333 8 L HA 0.725 5.065 4.340 -0.000 0.000 0.269 8 L C -0.689 176.193 176.870 0.020 0.000 1.010 8 L CA -0.683 54.200 54.840 0.072 0.000 0.818 8 L CB 2.335 44.467 42.059 0.122 0.000 1.306 8 L HN 0.555 nan 8.230 nan 0.000 0.430 9 I N 2.053 122.614 120.570 -0.015 0.000 2.586 9 I HA 0.322 4.491 4.170 -0.000 0.000 0.288 9 I C -0.827 175.251 176.117 -0.065 0.000 1.147 9 I CA -0.468 60.813 61.300 -0.032 0.000 1.047 9 I CB 1.860 39.828 38.000 -0.053 0.000 1.244 9 I HN 0.670 nan 8.210 nan 0.000 0.429 10 R N 6.107 126.564 120.500 -0.071 0.000 2.265 10 R HA 0.332 4.672 4.340 -0.000 0.000 0.314 10 R C -0.553 175.628 176.300 -0.199 0.000 1.053 10 R CA -0.424 55.576 56.100 -0.165 0.000 0.931 10 R CB 0.559 30.773 30.300 -0.144 0.000 1.024 10 R HN 0.743 nan 8.270 nan 0.000 0.457 11 H N 1.773 120.773 119.070 -0.116 0.000 2.929 11 H HA 0.237 4.792 4.556 -0.001 0.000 0.358 11 H C 0.504 175.807 175.328 -0.041 0.000 1.111 11 H CA 0.097 56.082 56.048 -0.105 0.000 1.409 11 H CB 0.433 30.103 29.762 -0.152 0.000 1.373 11 H HN 0.724 nan 8.280 nan 0.000 0.610 12 G N 0.604 109.494 108.800 0.150 0.000 2.509 12 G HA2 0.122 4.082 3.960 -0.000 0.000 0.269 12 G HA3 0.122 4.082 3.960 -0.000 0.000 0.269 12 G C -0.571 174.461 174.900 0.220 0.000 1.416 12 G CA -0.614 44.557 45.100 0.119 0.000 1.052 12 G HN 0.960 nan 8.290 nan 0.000 0.542 13 E N -0.526 119.752 120.200 0.131 0.000 2.608 13 E HA 0.169 4.519 4.350 -0.000 0.000 0.259 13 E C 0.510 177.182 176.600 0.121 0.000 0.951 13 E CA 0.169 56.645 56.400 0.126 0.000 0.945 13 E CB 0.243 29.994 29.700 0.084 0.000 0.916 13 E HN 0.457 nan 8.360 nan 0.000 0.477 14 S N 3.042 118.816 115.700 0.124 0.000 2.718 14 S HA 0.582 5.052 4.470 -0.000 0.000 0.300 14 S C 0.972 175.645 174.600 0.121 0.000 1.117 14 S CA -0.285 57.962 58.200 0.078 0.000 1.002 14 S CB 1.666 64.891 63.200 0.041 0.000 1.092 14 S HN 0.639 nan 8.310 nan 0.000 0.542 15 A N 0.331 123.223 122.820 0.121 0.000 1.908 15 A HA -0.041 4.279 4.320 -0.000 0.000 0.218 15 A C 1.650 179.432 177.584 0.330 0.000 1.181 15 A CA 1.378 53.530 52.037 0.192 0.000 0.627 15 A CB -1.195 17.920 19.000 0.192 0.000 0.818 15 A HN 0.909 nan 8.150 nan 0.000 0.445 16 W N 0.558 121.884 121.300 0.042 0.000 2.584 16 W HA 0.032 4.692 4.660 -0.000 0.000 0.264 16 W C 2.028 178.536 176.519 -0.019 0.000 1.264 16 W CA 0.311 57.661 57.345 0.009 0.000 1.306 16 W CB -0.630 28.845 29.460 0.024 0.000 1.110 16 W HN 0.372 nan 8.180 nan 0.000 0.606 17 N N 0.650 119.482 118.700 0.219 0.000 2.084 17 N HA -0.119 4.621 4.740 -0.000 0.000 0.190 17 N C 1.828 177.369 175.510 0.053 0.000 1.030 17 N CA 1.886 55.005 53.050 0.114 0.000 0.849 17 N CB -0.813 37.745 38.487 0.119 0.000 1.012 17 N HN 0.261 nan 8.380 nan 0.000 0.423 18 L N -1.125 120.138 121.223 0.065 0.000 2.599 18 L HA 0.240 4.579 4.340 -0.000 0.000 0.230 18 L C 1.084 177.953 176.870 -0.001 0.000 1.141 18 L CA 0.867 55.724 54.840 0.029 0.000 0.877 18 L CB -0.149 41.933 42.059 0.039 0.000 1.009 18 L HN -0.062 nan 8.230 nan 0.000 0.447 19 E N 1.016 121.209 120.200 -0.011 0.000 2.479 19 E HA -0.025 4.325 4.350 -0.000 0.000 0.193 19 E C -0.079 176.427 176.600 -0.157 0.000 1.049 19 E CA -0.122 56.225 56.400 -0.088 0.000 0.870 19 E CB 0.101 29.713 29.700 -0.146 0.000 0.944 19 E HN 0.595 nan 8.360 nan 0.000 0.492 20 N N 1.533 120.155 118.700 -0.130 0.000 2.738 20 N HA -0.194 4.545 4.740 -0.000 0.000 0.249 20 N C -1.006 174.312 175.510 -0.320 0.000 1.047 20 N CA 0.056 52.993 53.050 -0.189 0.000 0.707 20 N CB -0.268 38.121 38.487 -0.163 0.000 0.937 20 N HN 0.098 nan 8.380 nan 0.000 0.545 21 R N 0.170 120.470 120.500 -0.332 0.000 2.832 21 R HA 0.369 4.709 4.340 -0.000 0.000 0.271 21 R C -0.542 175.564 176.300 -0.323 0.000 0.996 21 R CA -0.617 55.207 56.100 -0.460 0.000 0.977 21 R CB 0.691 30.530 30.300 -0.767 0.000 1.168 21 R HN -0.004 nan 8.270 nan 0.000 0.482 22 F N 0.514 120.351 119.950 -0.189 0.000 2.467 22 F HA 0.091 4.618 4.527 -0.000 0.000 0.362 22 F C 1.389 177.248 175.800 0.099 0.000 1.090 22 F CA 0.366 58.231 58.000 -0.224 0.000 1.202 22 F CB 1.208 39.951 39.000 -0.429 0.000 1.113 22 F HN 0.489 nan 8.300 nan 0.000 0.541 23 S N 1.548 117.468 115.700 0.365 0.000 2.438 23 S HA 0.296 4.766 4.470 -0.000 0.000 0.220 23 S C 1.715 176.473 174.600 0.262 0.000 1.045 23 S CA 0.359 58.815 58.200 0.426 0.000 0.940 23 S CB -0.564 62.806 63.200 0.283 0.000 0.863 23 S HN 1.074 nan 8.310 nan 0.000 0.539 24 G N 1.412 110.388 108.800 0.293 0.000 2.629 24 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.313 24 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.313 24 G C 0.319 175.344 174.900 0.207 0.000 1.217 24 G CA 0.677 45.955 45.100 0.296 0.000 0.994 24 G HN 0.462 nan 8.290 nan 0.000 0.549 25 W N 1.001 122.134 121.300 -0.279 0.000 3.256 25 W HA 0.464 5.124 4.660 -0.001 0.000 0.269 25 W C 0.984 177.365 176.519 -0.231 0.000 1.310 25 W CA -0.301 56.870 57.345 -0.290 0.000 1.673 25 W CB -0.847 28.351 29.460 -0.437 0.000 1.115 25 W HN 0.435 nan 8.180 nan 0.000 0.686 26 Y N 1.947 122.153 120.300 -0.157 0.000 2.620 26 Y HA -0.028 4.521 4.550 -0.000 0.000 0.330 26 Y C 0.879 176.542 175.900 -0.395 0.000 1.186 26 Y CA 0.034 57.916 58.100 -0.363 0.000 1.467 26 Y CB 0.415 38.397 38.460 -0.796 0.000 1.262 26 Y HN -0.208 nan 8.280 nan 0.000 0.550 27 D N 5.371 125.045 120.400 -1.209 0.000 2.885 27 D HA 0.200 4.839 4.640 -0.000 0.000 0.234 27 D C -0.312 175.366 176.300 -1.037 0.000 1.129 27 D CA 0.185 53.643 54.000 -0.903 0.000 0.991 27 D CB -0.894 39.543 40.800 -0.605 0.000 1.137 27 D HN 0.679 nan 8.370 nan 0.000 0.459 28 A N 1.302 123.537 122.820 -0.974 0.000 2.462 28 A HA 0.187 4.507 4.320 -0.000 0.000 0.243 28 A C 0.615 177.980 177.584 -0.364 0.000 1.076 28 A CA -0.276 51.399 52.037 -0.604 0.000 0.773 28 A CB 0.436 19.183 19.000 -0.421 0.000 1.010 28 A HN 0.353 nan 8.150 nan 0.000 0.493 29 D N 0.786 121.048 120.400 -0.231 0.000 2.388 29 D HA 0.419 5.059 4.640 -0.000 0.000 0.254 29 D C 0.133 176.373 176.300 -0.100 0.000 1.111 29 D CA -0.283 53.618 54.000 -0.166 0.000 0.993 29 D CB 0.715 41.455 40.800 -0.100 0.000 1.118 29 D HN 0.440 nan 8.370 nan 0.000 0.502 30 L N 1.038 122.212 121.223 -0.081 0.000 2.461 30 L HA 0.088 4.428 4.340 -0.000 0.000 0.272 30 L C 1.085 177.981 176.870 0.042 0.000 1.197 30 L CA -0.197 54.632 54.840 -0.019 0.000 0.836 30 L CB 0.783 42.838 42.059 -0.008 0.000 1.105 30 L HN 0.402 nan 8.230 nan 0.000 0.477 31 S N 1.558 117.298 115.700 0.066 0.000 2.669 31 S HA 0.343 4.813 4.470 -0.000 0.000 0.270 31 S C -1.937 172.715 174.600 0.087 0.000 1.225 31 S CA -1.256 56.988 58.200 0.074 0.000 0.991 31 S CB 1.369 64.614 63.200 0.075 0.000 0.987 31 S HN 0.382 nan 8.310 nan 0.000 0.552 32 P HA -0.114 nan 4.420 nan 0.000 0.216 32 P C 1.610 178.958 177.300 0.081 0.000 1.153 32 P CA 2.149 65.282 63.100 0.056 0.000 0.858 32 P CB -0.258 31.455 31.700 0.023 0.000 0.789 33 A N -0.277 122.583 122.820 0.068 0.000 1.877 33 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 33 A C 2.524 180.159 177.584 0.085 0.000 1.186 33 A CA 2.168 54.245 52.037 0.066 0.000 0.620 33 A CB -1.926 17.104 19.000 0.051 0.000 0.822 33 A HN 0.283 nan 8.150 nan 0.000 0.443 34 G N -1.574 107.281 108.800 0.091 0.000 2.442 34 G HA2 -0.325 3.634 3.960 -0.000 0.000 0.219 34 G HA3 -0.325 3.634 3.960 -0.000 0.000 0.219 34 G C 1.631 176.590 174.900 0.099 0.000 1.141 34 G CA 1.292 46.446 45.100 0.090 0.000 0.763 34 G HN 0.684 nan 8.290 nan 0.000 0.554 35 H N 0.752 119.837 119.070 0.025 0.000 2.357 35 H HA -0.038 4.518 4.556 -0.000 0.000 0.301 35 H C 2.479 177.823 175.328 0.026 0.000 1.082 35 H CA 1.833 57.894 56.048 0.022 0.000 1.342 35 H CB -0.059 29.716 29.762 0.021 0.000 1.389 35 H HN 0.343 nan 8.280 nan 0.000 0.511 36 E N 0.947 121.295 120.200 0.246 0.000 2.118 36 E HA -0.136 4.214 4.350 -0.000 0.000 0.195 36 E C 2.312 178.975 176.600 0.104 0.000 0.992 36 E CA 1.295 57.793 56.400 0.162 0.000 0.804 36 E CB -0.098 29.657 29.700 0.092 0.000 0.741 36 E HN 0.580 nan 8.360 nan 0.000 0.458 37 E N -0.552 119.694 120.200 0.077 0.000 2.038 37 E HA -0.229 4.120 4.350 -0.000 0.000 0.195 37 E C 1.996 178.613 176.600 0.029 0.000 1.000 37 E CA 1.053 57.479 56.400 0.044 0.000 0.803 37 E CB -0.226 29.496 29.700 0.037 0.000 0.750 37 E HN 0.350 nan 8.360 nan 0.000 0.448 38 A N 1.454 124.279 122.820 0.008 0.000 1.883 38 A HA -0.273 4.047 4.320 -0.000 0.000 0.217 38 A C 2.034 179.618 177.584 -0.000 0.000 1.186 38 A CA 1.858 53.878 52.037 -0.029 0.000 0.624 38 A CB -0.456 18.475 19.000 -0.115 0.000 0.822 38 A HN 0.088 nan 8.150 nan 0.000 0.444 39 K N -0.655 119.769 120.400 0.040 0.000 2.063 39 K HA -0.170 4.150 4.320 -0.000 0.000 0.208 39 K C 2.359 178.993 176.600 0.057 0.000 1.048 39 K CA 1.614 57.946 56.287 0.075 0.000 0.928 39 K CB -0.160 32.426 32.500 0.144 0.000 0.713 39 K HN 0.448 nan 8.250 nan 0.000 0.442 40 R N -0.785 119.745 120.500 0.051 0.000 2.075 40 R HA -0.066 4.274 4.340 -0.000 0.000 0.232 40 R C 2.439 178.759 176.300 0.034 0.000 1.126 40 R CA 1.225 57.350 56.100 0.041 0.000 0.963 40 R CB -0.412 29.910 30.300 0.036 0.000 0.858 40 R HN 0.347 nan 8.270 nan 0.000 0.435 41 G N 0.291 109.106 108.800 0.026 0.000 2.440 41 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.218 41 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.218 41 G C 1.488 176.402 174.900 0.025 0.000 1.154 41 G CA 0.932 46.044 45.100 0.020 0.000 0.767 41 G HN 0.456 nan 8.290 nan 0.000 0.552 42 G N 0.155 108.973 108.800 0.030 0.000 2.459 42 G HA2 -0.065 3.894 3.960 -0.000 0.000 0.217 42 G HA3 -0.065 3.894 3.960 -0.000 0.000 0.217 42 G C 1.967 176.901 174.900 0.057 0.000 1.183 42 G CA 2.312 47.439 45.100 0.046 0.000 0.776 42 G HN 0.725 nan 8.290 nan 0.000 0.552 43 Q N 0.284 120.116 119.800 0.053 0.000 2.152 43 Q HA 0.032 4.372 4.340 -0.000 0.000 0.206 43 Q C 2.849 178.883 176.000 0.056 0.000 0.985 43 Q CA 2.815 58.651 55.803 0.055 0.000 0.863 43 Q CB -1.012 27.755 28.738 0.049 0.000 0.904 43 Q HN 0.845 nan 8.270 nan 0.000 0.422 44 A N 0.275 123.123 122.820 0.048 0.000 1.877 44 A HA 0.004 4.324 4.320 -0.000 0.000 0.216 44 A C 2.446 180.064 177.584 0.057 0.000 1.186 44 A CA 1.527 53.592 52.037 0.046 0.000 0.620 44 A CB -0.425 18.593 19.000 0.030 0.000 0.822 44 A HN 0.614 nan 8.150 nan 0.000 0.443 45 L N -1.014 120.237 121.223 0.047 0.000 2.083 45 L HA -0.183 4.156 4.340 -0.000 0.000 0.209 45 L C 2.867 179.829 176.870 0.154 0.000 1.083 45 L CA 1.413 56.298 54.840 0.074 0.000 0.752 45 L CB -0.459 41.663 42.059 0.105 0.000 0.899 45 L HN 0.393 nan 8.230 nan 0.000 0.433 46 R N 0.443 121.013 120.500 0.116 0.000 2.073 46 R HA -0.175 4.165 4.340 -0.000 0.000 0.234 46 R C 1.711 178.069 176.300 0.097 0.000 1.134 46 R CA 1.982 58.145 56.100 0.104 0.000 0.952 46 R CB -0.445 29.904 30.300 0.082 0.000 0.850 46 R HN 0.372 nan 8.270 nan 0.000 0.433 47 D N 0.196 120.649 120.400 0.089 0.000 2.144 47 D HA -0.097 4.543 4.640 -0.000 0.000 0.200 47 D C 1.480 177.838 176.300 0.096 0.000 0.978 47 D CA 1.417 55.464 54.000 0.078 0.000 0.833 47 D CB -0.187 40.653 40.800 0.066 0.000 0.961 47 D HN 0.314 nan 8.370 nan 0.000 0.470 48 A N 0.110 123.019 122.820 0.148 0.000 2.235 48 A HA 0.336 4.655 4.320 -0.000 0.000 0.208 48 A C 1.692 179.371 177.584 0.160 0.000 1.172 48 A CA 0.975 53.134 52.037 0.204 0.000 0.786 48 A CB -0.500 18.730 19.000 0.384 0.000 0.804 48 A HN 0.239 nan 8.150 nan 0.000 0.479 49 G N -1.557 107.320 108.800 0.128 0.000 2.273 49 G HA2 -0.303 3.656 3.960 -0.000 0.000 0.280 49 G HA3 -0.303 3.656 3.960 -0.000 0.000 0.280 49 G C -0.110 174.782 174.900 -0.014 0.000 1.047 49 G CA 0.336 45.466 45.100 0.049 0.000 0.869 49 G HN 0.424 nan 8.290 nan 0.000 0.502 50 Y N 0.477 120.717 120.300 -0.100 0.000 2.411 50 Y HA 0.441 4.990 4.550 -0.000 0.000 0.333 50 Y C 1.153 176.834 175.900 -0.366 0.000 1.186 50 Y CA 0.094 58.033 58.100 -0.267 0.000 1.381 50 Y CB 0.746 39.014 38.460 -0.320 0.000 1.273 50 Y HN 0.361 nan 8.280 nan 0.000 0.546 51 E N 3.177 123.126 120.200 -0.418 0.000 2.248 51 E HA 0.446 4.795 4.350 -0.000 0.000 0.267 51 E C -1.518 174.773 176.600 -0.513 0.000 0.877 51 E CA -0.639 55.573 56.400 -0.314 0.000 0.759 51 E CB 1.896 31.526 29.700 -0.118 0.000 1.182 51 E HN 0.378 nan 8.360 nan 0.000 0.418 52 F N 0.452 120.410 119.950 0.012 0.000 2.618 52 F HA 0.343 4.869 4.527 -0.000 0.000 0.332 52 F C 1.011 176.764 175.800 -0.078 0.000 1.061 52 F CA -0.615 57.375 58.000 -0.017 0.000 0.974 52 F CB 1.587 40.563 39.000 -0.040 0.000 1.310 52 F HN 0.369 nan 8.300 nan 0.000 0.491 53 D N 0.345 120.836 120.400 0.150 0.000 2.473 53 D HA 0.265 4.905 4.640 -0.000 0.000 0.242 53 D C -0.352 175.930 176.300 -0.030 0.000 1.106 53 D CA 0.739 54.768 54.000 0.048 0.000 0.854 53 D CB 2.061 42.905 40.800 0.074 0.000 1.192 53 D HN 0.292 nan 8.370 nan 0.000 0.503 54 I N 0.501 121.043 120.570 -0.047 0.000 2.842 54 I HA 0.275 4.445 4.170 -0.000 0.000 0.297 54 I C -1.792 174.161 176.117 -0.274 0.000 1.380 54 I CA -0.492 60.691 61.300 -0.195 0.000 1.018 54 I CB 2.114 39.984 38.000 -0.217 0.000 1.311 54 I HN -0.148 nan 8.210 nan 0.000 0.439 55 C N 5.479 124.525 119.300 -0.423 0.000 2.561 55 C HA 0.708 5.168 4.460 -0.000 0.000 0.319 55 C C -0.909 173.767 174.990 -0.524 0.000 1.198 55 C CA -0.572 58.228 59.018 -0.364 0.000 1.665 55 C CB 1.256 28.845 27.740 -0.252 0.000 2.258 55 C HN 0.528 nan 8.230 nan 0.000 0.493 56 F N 0.834 120.764 119.950 -0.033 0.000 2.529 56 F HA 0.691 5.217 4.527 -0.001 0.000 0.320 56 F C 0.452 176.223 175.800 -0.048 0.000 1.118 56 F CA -0.225 57.785 58.000 0.018 0.000 0.915 56 F CB 2.207 41.286 39.000 0.132 0.000 1.161 56 F HN 0.581 nan 8.300 nan 0.000 0.445 57 T N 0.404 115.006 114.554 0.080 0.000 2.754 57 T HA 0.536 4.886 4.350 -0.000 0.000 0.296 57 T C -0.331 174.315 174.700 -0.090 0.000 1.205 57 T CA -0.421 61.657 62.100 -0.038 0.000 1.009 57 T CB 1.265 70.072 68.868 -0.102 0.000 1.368 57 T HN 0.721 nan 8.240 nan 0.000 0.509 58 S N 0.077 115.718 115.700 -0.097 0.000 2.598 58 S HA 0.373 4.843 4.470 -0.000 0.000 0.267 58 S C 1.076 175.603 174.600 -0.122 0.000 1.189 58 S CA 0.270 58.417 58.200 -0.088 0.000 1.010 58 S CB 0.145 63.407 63.200 0.105 0.000 1.084 58 S HN 1.198 nan 8.310 nan 0.000 0.541 59 V N -2.059 117.772 119.914 -0.138 0.000 3.043 59 V HA 0.424 4.543 4.120 -0.000 0.000 0.357 59 V C -0.200 175.761 176.094 -0.222 0.000 1.372 59 V CA -0.465 61.726 62.300 -0.181 0.000 1.214 59 V CB -1.412 30.295 31.823 -0.192 0.000 1.224 59 V HN 0.666 nan 8.190 nan 0.000 0.507 60 Q N 0.538 120.231 119.800 -0.178 0.000 2.316 60 Q HA 0.463 4.803 4.340 -0.000 0.000 0.264 60 Q C 0.350 176.206 176.000 -0.241 0.000 0.987 60 Q CA -0.611 55.069 55.803 -0.205 0.000 0.852 60 Q CB 2.737 31.386 28.738 -0.147 0.000 1.287 60 Q HN 0.280 nan 8.270 nan 0.000 0.448 61 K N 1.938 122.156 120.400 -0.304 0.000 2.030 61 K HA -0.330 3.990 4.320 -0.000 0.000 0.222 61 K C 1.875 178.270 176.600 -0.343 0.000 1.056 61 K CA 2.458 58.540 56.287 -0.342 0.000 0.957 61 K CB -0.209 32.106 32.500 -0.309 0.000 0.727 61 K HN 0.625 nan 8.250 nan 0.000 0.452 62 R N 0.581 120.883 120.500 -0.331 0.000 2.153 62 R HA -0.197 4.142 4.340 -0.000 0.000 0.252 62 R C 2.178 178.270 176.300 -0.347 0.000 1.158 62 R CA 1.757 57.629 56.100 -0.381 0.000 0.975 62 R CB -0.575 29.357 30.300 -0.614 0.000 0.871 62 R HN 0.229 nan 8.270 nan 0.000 0.450 63 A N 1.679 124.303 122.820 -0.327 0.000 1.861 63 A HA 0.076 4.396 4.320 -0.000 0.000 0.212 63 A C 2.320 179.724 177.584 -0.300 0.000 1.199 63 A CA 0.907 52.764 52.037 -0.299 0.000 0.613 63 A CB -0.325 18.424 19.000 -0.418 0.000 0.846 63 A HN 0.254 nan 8.150 nan 0.000 0.446 64 I N -0.465 119.883 120.570 -0.370 0.000 2.118 64 I HA -0.320 3.850 4.170 -0.000 0.000 0.241 64 I C 2.732 178.428 176.117 -0.702 0.000 1.070 64 I CA 2.069 63.043 61.300 -0.542 0.000 1.327 64 I CB -0.375 37.225 38.000 -0.666 0.000 1.034 64 I HN 0.400 nan 8.210 nan 0.000 0.405 65 R N 0.598 120.733 120.500 -0.609 0.000 2.096 65 R HA -0.160 4.179 4.340 -0.000 0.000 0.235 65 R C 2.226 178.370 176.300 -0.261 0.000 1.127 65 R CA 2.011 57.844 56.100 -0.445 0.000 0.968 65 R CB -0.287 29.826 30.300 -0.311 0.000 0.861 65 R HN 0.266 nan 8.270 nan 0.000 0.440 66 T N 1.657 116.068 114.554 -0.239 0.000 2.708 66 T HA -0.131 4.218 4.350 -0.000 0.000 0.266 66 T C 1.681 176.313 174.700 -0.114 0.000 1.037 66 T CA 1.221 63.224 62.100 -0.162 0.000 1.146 66 T CB -0.193 68.609 68.868 -0.110 0.000 0.865 66 T HN 0.211 nan 8.240 nan 0.000 0.435 67 L N -0.541 120.604 121.223 -0.129 0.000 1.989 67 L HA -0.151 4.188 4.340 -0.000 0.000 0.211 67 L C 2.421 179.345 176.870 0.089 0.000 1.071 67 L CA 1.893 56.697 54.840 -0.059 0.000 0.749 67 L CB -0.453 41.559 42.059 -0.078 0.000 0.890 67 L HN 0.389 nan 8.230 nan 0.000 0.431 68 W N 0.525 121.754 121.300 -0.119 0.000 2.317 68 W HA -0.202 4.458 4.660 -0.001 0.000 0.318 68 W C 2.740 179.207 176.519 -0.087 0.000 1.227 68 W CA 1.776 59.063 57.345 -0.096 0.000 1.269 68 W CB -1.632 27.779 29.460 -0.081 0.000 1.155 68 W HN 0.175 nan 8.180 nan 0.000 0.484 69 T N 0.534 115.163 114.554 0.125 0.000 2.720 69 T HA -0.169 4.181 4.350 -0.000 0.000 0.268 69 T C 2.005 176.723 174.700 0.031 0.000 1.037 69 T CA 1.991 64.108 62.100 0.028 0.000 1.144 69 T CB -0.717 68.069 68.868 -0.138 0.000 0.864 69 T HN -0.103 nan 8.240 nan 0.000 0.444 70 V N 1.420 121.341 119.914 0.012 0.000 2.307 70 V HA -0.105 4.015 4.120 -0.000 0.000 0.245 70 V C 2.510 178.621 176.094 0.028 0.000 1.045 70 V CA 1.449 63.757 62.300 0.013 0.000 1.024 70 V CB -0.670 31.139 31.823 -0.023 0.000 0.651 70 V HN 0.441 nan 8.190 nan 0.000 0.449 71 L N 0.091 121.323 121.223 0.014 0.000 2.042 71 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 71 L C 2.462 179.335 176.870 0.004 0.000 1.076 71 L CA 1.977 56.811 54.840 -0.009 0.000 0.749 71 L CB -0.720 41.313 42.059 -0.045 0.000 0.893 71 L HN 0.418 nan 8.230 nan 0.000 0.432 72 D N 0.165 120.577 120.400 0.020 0.000 2.097 72 D HA -0.172 4.468 4.640 -0.000 0.000 0.195 72 D C 2.163 178.490 176.300 0.045 0.000 0.989 72 D CA 1.531 55.546 54.000 0.026 0.000 0.827 72 D CB 0.131 40.954 40.800 0.038 0.000 0.966 72 D HN 0.232 nan 8.370 nan 0.000 0.456 73 A N 0.897 123.750 122.820 0.054 0.000 1.908 73 A HA -0.128 4.191 4.320 -0.000 0.000 0.218 73 A C 2.310 179.936 177.584 0.069 0.000 1.181 73 A CA 1.693 53.767 52.037 0.061 0.000 0.627 73 A CB -0.904 18.132 19.000 0.061 0.000 0.818 73 A HN 0.554 nan 8.150 nan 0.000 0.445 74 I N -4.493 116.124 120.570 0.077 0.000 3.855 74 I HA 0.227 4.396 4.170 -0.000 0.000 0.327 74 I C 0.033 176.205 176.117 0.091 0.000 1.359 74 I CA 0.352 61.709 61.300 0.096 0.000 1.142 74 I CB -0.237 37.846 38.000 0.139 0.000 1.041 74 I HN 0.134 nan 8.210 nan 0.000 0.403 75 D N 2.924 123.372 120.400 0.080 0.000 2.735 75 D HA -0.257 4.382 4.640 -0.000 0.000 0.235 75 D C 0.116 176.494 176.300 0.129 0.000 1.175 75 D CA 1.058 55.120 54.000 0.104 0.000 0.683 75 D CB -0.798 40.075 40.800 0.121 0.000 1.008 75 D HN 0.792 nan 8.370 nan 0.000 0.416 76 Q N -0.232 119.566 119.800 -0.002 0.000 2.141 76 Q HA 0.266 4.605 4.340 -0.000 0.000 0.295 76 Q C 1.482 177.233 176.000 -0.414 0.000 0.870 76 Q CA -0.241 55.384 55.803 -0.296 0.000 1.096 76 Q CB 0.420 28.990 28.738 -0.280 0.000 1.288 76 Q HN 0.389 nan 8.270 nan 0.000 0.418 77 M N 0.056 119.566 119.600 -0.150 0.000 2.460 77 M HA -0.080 4.400 4.480 -0.000 0.000 0.263 77 M C 1.358 177.601 176.300 -0.095 0.000 1.071 77 M CA 1.239 56.466 55.300 -0.122 0.000 1.096 77 M CB -0.145 32.417 32.600 -0.062 0.000 1.408 77 M HN 0.519 nan 8.290 nan 0.000 0.463 78 W N 0.456 121.738 121.300 -0.030 0.000 2.905 78 W HA 0.219 4.879 4.660 -0.000 0.000 0.251 78 W C 0.077 176.584 176.519 -0.020 0.000 1.305 78 W CA -0.235 57.092 57.345 -0.030 0.000 1.465 78 W CB -0.893 28.555 29.460 -0.020 0.000 1.122 78 W HN 0.031 nan 8.180 nan 0.000 0.659 79 L N 4.145 124.983 121.223 -0.641 0.000 2.485 79 L HA 0.076 4.416 4.340 -0.000 0.000 0.275 79 L C -1.328 175.424 176.870 -0.197 0.000 1.207 79 L CA -1.358 53.154 54.840 -0.546 0.000 0.855 79 L CB -0.092 41.614 42.059 -0.588 0.000 1.114 79 L HN -0.370 nan 8.230 nan 0.000 0.485 80 P HA 0.142 nan 4.420 nan 0.000 0.276 80 P C -0.928 176.271 177.300 -0.169 0.000 1.230 80 P CA -0.164 62.880 63.100 -0.093 0.000 0.776 80 P CB 1.588 33.251 31.700 -0.062 0.000 0.888 81 V N 2.403 122.238 119.914 -0.132 0.000 2.735 81 V HA 0.615 4.735 4.120 -0.000 0.000 0.310 81 V C -1.066 174.947 176.094 -0.135 0.000 1.061 81 V CA -0.837 61.364 62.300 -0.165 0.000 0.913 81 V CB 2.301 34.084 31.823 -0.066 0.000 1.005 81 V HN 0.240 nan 8.190 nan 0.000 0.428 82 V N 6.052 125.854 119.914 -0.187 0.000 2.444 82 V HA 0.621 4.741 4.120 -0.000 0.000 0.294 82 V C 0.112 176.238 176.094 0.053 0.000 1.022 82 V CA -0.620 61.664 62.300 -0.026 0.000 0.850 82 V CB 1.706 33.562 31.823 0.054 0.000 0.992 82 V HN 1.027 nan 8.190 nan 0.000 0.426 83 R N 2.126 122.644 120.500 0.029 0.000 2.540 83 R HA 0.795 5.135 4.340 -0.000 0.000 0.287 83 R C -0.378 175.871 176.300 -0.086 0.000 0.980 83 R CA -0.450 55.628 56.100 -0.037 0.000 0.966 83 R CB 1.939 32.209 30.300 -0.050 0.000 1.106 83 R HN 0.690 nan 8.270 nan 0.000 0.480 84 T N 1.594 116.010 114.554 -0.230 0.000 3.097 84 T HA 0.147 4.497 4.350 -0.000 0.000 0.332 84 T C 0.373 174.869 174.700 -0.340 0.000 1.269 84 T CA -0.849 61.027 62.100 -0.374 0.000 1.076 84 T CB 0.630 68.874 68.868 -1.040 0.000 1.209 84 T HN 0.802 nan 8.240 nan 0.000 0.474 85 W N 5.046 126.223 121.300 -0.206 0.000 2.421 85 W HA -0.013 4.647 4.660 -0.001 0.000 0.270 85 W C 1.039 177.445 176.519 -0.187 0.000 1.233 85 W CA 0.225 57.448 57.345 -0.203 0.000 1.226 85 W CB -0.645 28.784 29.460 -0.052 0.000 1.121 85 W HN 0.685 nan 8.180 nan 0.000 0.579 86 R N 0.914 120.686 120.500 -1.212 0.000 2.293 86 R HA -0.007 4.333 4.340 -0.000 0.000 0.219 86 R C 1.901 177.900 176.300 -0.502 0.000 1.091 86 R CA 0.933 56.380 56.100 -1.088 0.000 1.004 86 R CB -0.265 29.417 30.300 -1.031 0.000 0.865 86 R HN 0.287 nan 8.270 nan 0.000 0.469 87 L N 0.287 121.266 121.223 -0.408 0.000 2.667 87 L HA 0.129 4.468 4.340 -0.000 0.000 0.232 87 L C -0.060 176.804 176.870 -0.011 0.000 1.138 87 L CA -0.471 54.262 54.840 -0.178 0.000 0.921 87 L CB -0.000 41.951 42.059 -0.179 0.000 1.180 87 L HN 0.049 nan 8.230 nan 0.000 0.487 88 N N 1.077 119.710 118.700 -0.112 0.000 2.307 88 N HA -0.041 4.699 4.740 -0.000 0.000 0.230 88 N C 0.278 175.692 175.510 -0.160 0.000 1.297 88 N CA 0.140 53.050 53.050 -0.233 0.000 0.884 88 N CB 0.393 38.540 38.487 -0.567 0.000 1.115 88 N HN 0.034 nan 8.380 nan 0.000 0.436 89 E N 0.676 120.545 120.200 -0.552 0.000 2.408 89 E HA -0.022 4.328 4.350 -0.000 0.000 0.259 89 E C -0.126 176.576 176.600 0.168 0.000 1.110 89 E CA -0.350 55.926 56.400 -0.207 0.000 0.929 89 E CB 0.545 30.063 29.700 -0.304 0.000 0.971 89 E HN 0.331 nan 8.360 nan 0.000 0.438 90 R N 2.991 123.599 120.500 0.180 0.000 2.570 90 R HA -0.039 4.300 4.340 -0.000 0.000 0.277 90 R C -0.715 175.694 176.300 0.181 0.000 1.039 90 R CA -0.076 56.118 56.100 0.158 0.000 1.065 90 R CB 0.001 30.297 30.300 -0.006 0.000 0.964 90 R HN 0.796 nan 8.270 nan 0.000 0.428 91 H N 3.395 122.408 119.070 -0.096 0.000 2.899 91 H HA -0.033 4.523 4.556 -0.000 0.000 0.303 91 H C -0.373 174.784 175.328 -0.285 0.000 1.042 91 H CA 0.094 55.912 56.048 -0.383 0.000 1.479 91 H CB 0.376 29.547 29.762 -0.985 0.000 1.493 91 H HN 0.592 nan 8.280 nan 0.000 0.534 92 Y N 4.529 124.820 120.300 -0.015 0.000 2.495 92 Y HA 0.117 4.667 4.550 -0.000 0.000 0.293 92 Y C 1.613 177.445 175.900 -0.112 0.000 1.186 92 Y CA 0.648 58.699 58.100 -0.081 0.000 1.266 92 Y CB -0.124 38.279 38.460 -0.095 0.000 1.101 92 Y HN 1.098 nan 8.280 nan 0.000 0.517 93 G N 0.553 109.485 108.800 0.219 0.000 2.602 93 G HA2 -0.419 3.541 3.960 -0.000 0.000 0.317 93 G HA3 -0.419 3.541 3.960 -0.000 0.000 0.317 93 G C 1.561 176.417 174.900 -0.074 0.000 1.327 93 G CA 0.185 45.275 45.100 -0.017 0.000 0.971 93 G HN 0.562 nan 8.290 nan 0.000 0.540 94 G N -0.546 108.192 108.800 -0.103 0.000 2.479 94 G HA2 0.032 3.992 3.960 -0.000 0.000 0.220 94 G HA3 0.032 3.992 3.960 -0.000 0.000 0.220 94 G C 1.823 176.788 174.900 0.108 0.000 1.115 94 G CA 1.317 46.454 45.100 0.061 0.000 0.757 94 G HN 0.711 nan 8.290 nan 0.000 0.560 95 L N 0.834 121.986 121.223 -0.117 0.000 2.362 95 L HA 0.012 4.352 4.340 -0.000 0.000 0.219 95 L C 1.178 178.098 176.870 0.082 0.000 1.134 95 L CA 0.073 54.808 54.840 -0.175 0.000 0.807 95 L CB -0.802 40.858 42.059 -0.665 0.000 0.927 95 L HN 0.007 nan 8.230 nan 0.000 0.447 96 T N 0.629 115.266 114.554 0.139 0.000 2.866 96 T HA 0.198 4.548 4.350 -0.000 0.000 0.293 96 T C 1.247 176.088 174.700 0.236 0.000 1.005 96 T CA 0.963 63.174 62.100 0.185 0.000 1.162 96 T CB 0.755 69.645 68.868 0.037 0.000 0.968 96 T HN 0.612 nan 8.240 nan 0.000 0.530 97 G N 2.680 111.510 108.800 0.050 0.000 2.284 97 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.247 97 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.247 97 G C 0.211 174.945 174.900 -0.277 0.000 1.012 97 G CA -0.158 44.703 45.100 -0.398 0.000 0.618 97 G HN 0.684 nan 8.290 nan 0.000 0.521 98 L N 1.231 122.463 121.223 0.015 0.000 2.452 98 L HA 0.268 4.607 4.340 -0.000 0.000 0.267 98 L C 0.955 177.777 176.870 -0.080 0.000 1.188 98 L CA -0.597 54.268 54.840 0.043 0.000 0.821 98 L CB 0.445 42.632 42.059 0.213 0.000 1.102 98 L HN 0.321 nan 8.230 nan 0.000 0.470 99 N N 1.783 120.413 118.700 -0.116 0.000 2.470 99 N HA 0.020 4.760 4.740 -0.000 0.000 0.268 99 N C 0.565 175.956 175.510 -0.199 0.000 1.136 99 N CA -0.073 52.852 53.050 -0.208 0.000 0.961 99 N CB 1.171 39.571 38.487 -0.145 0.000 1.067 99 N HN 0.559 nan 8.380 nan 0.000 0.468 100 K N 2.876 123.006 120.400 -0.449 0.000 2.063 100 K HA -0.168 4.151 4.320 -0.000 0.000 0.208 100 K C 1.794 178.340 176.600 -0.091 0.000 1.048 100 K CA 1.772 57.787 56.287 -0.453 0.000 0.928 100 K CB -0.119 32.002 32.500 -0.632 0.000 0.713 100 K HN 0.651 nan 8.250 nan 0.000 0.442 101 A N 1.915 124.679 122.820 -0.093 0.000 1.877 101 A HA -0.223 4.097 4.320 -0.000 0.000 0.216 101 A C 1.952 179.548 177.584 0.019 0.000 1.186 101 A CA 1.607 53.629 52.037 -0.025 0.000 0.620 101 A CB -0.405 18.569 19.000 -0.042 0.000 0.822 101 A HN 0.334 nan 8.150 nan 0.000 0.443 102 E N -0.775 119.432 120.200 0.012 0.000 2.072 102 E HA -0.123 4.227 4.350 -0.000 0.000 0.191 102 E C 2.039 178.707 176.600 0.113 0.000 0.985 102 E CA 1.507 57.931 56.400 0.040 0.000 0.801 102 E CB -0.465 29.246 29.700 0.018 0.000 0.750 102 E HN 0.577 nan 8.360 nan 0.000 0.452 103 T N 1.257 115.926 114.554 0.193 0.000 2.720 103 T HA -0.170 4.179 4.350 -0.000 0.000 0.268 103 T C 2.056 176.976 174.700 0.366 0.000 1.037 103 T CA 1.308 63.632 62.100 0.374 0.000 1.144 103 T CB -0.233 68.959 68.868 0.539 0.000 0.864 103 T HN 0.271 nan 8.240 nan 0.000 0.444 104 A N 1.307 124.278 122.820 0.251 0.000 1.933 104 A HA 0.193 4.513 4.320 -0.000 0.000 0.218 104 A C 2.626 180.281 177.584 0.118 0.000 1.175 104 A CA 1.740 53.888 52.037 0.185 0.000 0.628 104 A CB -0.999 18.077 19.000 0.126 0.000 0.814 104 A HN 0.509 nan 8.150 nan 0.000 0.444 105 A N -0.448 122.423 122.820 0.084 0.000 1.898 105 A HA 0.082 4.401 4.320 -0.000 0.000 0.216 105 A C 2.387 179.973 177.584 0.004 0.000 1.181 105 A CA 2.671 54.729 52.037 0.035 0.000 0.620 105 A CB -0.836 18.176 19.000 0.020 0.000 0.819 105 A HN 0.655 nan 8.150 nan 0.000 0.442 106 K N -0.821 119.571 120.400 -0.012 0.000 2.007 106 K HA -0.127 4.193 4.320 -0.000 0.000 0.206 106 K C 1.847 178.303 176.600 -0.239 0.000 1.047 106 K CA 1.625 57.811 56.287 -0.167 0.000 0.937 106 K CB -1.091 31.239 32.500 -0.283 0.000 0.718 106 K HN 0.791 nan 8.250 nan 0.000 0.438 107 H N -0.745 118.381 119.070 0.092 0.000 2.563 107 H HA 0.305 4.861 4.556 -0.000 0.000 0.264 107 H C 1.043 176.349 175.328 -0.037 0.000 0.957 107 H CA 0.471 56.544 56.048 0.041 0.000 1.173 107 H CB 0.129 29.946 29.762 0.092 0.000 1.420 107 H HN 0.692 nan 8.280 nan 0.000 0.551 108 G N 1.488 110.337 108.800 0.082 0.000 2.733 108 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.686 108 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.686 108 G C 0.578 175.487 174.900 0.017 0.000 1.373 108 G CA -0.155 44.961 45.100 0.028 0.000 0.838 108 G HN 0.149 nan 8.290 nan 0.000 0.588 109 E N 0.478 120.685 120.200 0.012 0.000 2.023 109 E HA -0.189 4.160 4.350 -0.000 0.000 0.196 109 E C 3.061 179.649 176.600 -0.021 0.000 1.003 109 E CA 2.231 58.639 56.400 0.014 0.000 0.809 109 E CB -0.839 28.869 29.700 0.013 0.000 0.755 109 E HN 1.201 nan 8.360 nan 0.000 0.449 110 A N 1.442 124.235 122.820 -0.044 0.000 1.881 110 A HA -0.339 3.981 4.320 -0.000 0.000 0.219 110 A C 2.270 179.763 177.584 -0.152 0.000 1.215 110 A CA 2.686 54.679 52.037 -0.074 0.000 0.648 110 A CB -0.878 18.080 19.000 -0.070 0.000 0.832 110 A HN 0.244 nan 8.150 nan 0.000 0.455 111 Q N -0.377 119.283 119.800 -0.233 0.000 2.061 111 Q HA -0.128 4.212 4.340 -0.000 0.000 0.204 111 Q C 1.918 177.533 176.000 -0.642 0.000 0.984 111 Q CA 2.327 57.818 55.803 -0.519 0.000 0.846 111 Q CB -0.697 27.687 28.738 -0.590 0.000 0.902 111 Q HN 0.376 nan 8.270 nan 0.000 0.421 112 V N 0.539 120.291 119.914 -0.269 0.000 2.427 112 V HA -0.235 3.885 4.120 -0.000 0.000 0.248 112 V C 2.580 178.739 176.094 0.109 0.000 1.051 112 V CA 2.320 64.648 62.300 0.047 0.000 1.048 112 V CB -1.264 30.699 31.823 0.234 0.000 0.666 112 V HN 0.562 nan 8.190 nan 0.000 0.456 113 K N 0.170 120.590 120.400 0.033 0.000 2.097 113 K HA -0.150 4.170 4.320 -0.000 0.000 0.206 113 K C 1.915 178.546 176.600 0.052 0.000 1.049 113 K CA 1.852 58.177 56.287 0.063 0.000 0.933 113 K CB -0.655 31.862 32.500 0.029 0.000 0.717 113 K HN 0.380 nan 8.250 nan 0.000 0.442 114 I N -0.509 120.033 120.570 -0.046 0.000 2.099 114 I HA -0.260 3.910 4.170 -0.000 0.000 0.239 114 I C 2.507 178.674 176.117 0.084 0.000 1.066 114 I CA 1.444 62.716 61.300 -0.046 0.000 1.324 114 I CB -1.192 36.690 38.000 -0.198 0.000 1.037 114 I HN 0.482 nan 8.210 nan 0.000 0.401 115 W N 1.694 122.999 121.300 0.008 0.000 2.341 115 W HA -0.168 4.491 4.660 -0.001 0.000 0.283 115 W C 2.721 179.251 176.519 0.019 0.000 1.215 115 W CA 0.954 58.287 57.345 -0.020 0.000 1.211 115 W CB -0.875 28.564 29.460 -0.036 0.000 1.131 115 W HN 0.321 nan 8.180 nan 0.000 0.552 116 R N -1.441 119.256 120.500 0.328 0.000 2.191 116 R HA 0.147 4.487 4.340 -0.000 0.000 0.196 116 R C 2.401 178.820 176.300 0.198 0.000 0.991 116 R CA 1.004 57.293 56.100 0.315 0.000 1.075 116 R CB -0.571 29.968 30.300 0.398 0.000 1.040 116 R HN 0.008 nan 8.270 nan 0.000 0.526 117 R N 1.537 122.130 120.500 0.156 0.000 2.362 117 R HA 0.137 4.477 4.340 -0.000 0.000 0.227 117 R C 0.990 177.354 176.300 0.106 0.000 0.905 117 R CA 0.523 56.696 56.100 0.121 0.000 1.067 117 R CB -0.052 30.311 30.300 0.104 0.000 1.078 117 R HN 0.314 nan 8.270 nan 0.000 0.516 118 S N -1.521 114.237 115.700 0.096 0.000 2.601 118 S HA 0.237 4.707 4.470 -0.000 0.000 0.271 118 S C 0.851 175.520 174.600 0.115 0.000 1.305 118 S CA -0.322 57.937 58.200 0.098 0.000 1.022 118 S CB 0.828 64.072 63.200 0.073 0.000 0.940 118 S HN 0.401 nan 8.310 nan 0.000 0.525 119 Y N 2.096 122.404 120.300 0.014 0.000 2.243 119 Y HA 0.053 4.602 4.550 -0.001 0.000 0.293 119 Y C 1.241 177.139 175.900 -0.002 0.000 1.124 119 Y CA 1.974 60.077 58.100 0.006 0.000 1.159 119 Y CB 0.037 38.500 38.460 0.006 0.000 1.008 119 Y HN 0.864 nan 8.280 nan 0.000 0.527 120 D N -1.474 118.953 120.400 0.045 0.000 2.535 120 D HA 0.162 4.802 4.640 -0.000 0.000 0.229 120 D C -0.827 175.458 176.300 -0.025 0.000 1.238 120 D CA 0.117 54.091 54.000 -0.043 0.000 0.824 120 D CB -0.379 40.463 40.800 0.070 0.000 1.045 120 D HN 0.004 nan 8.370 nan 0.000 0.500 121 V N 3.093 123.006 119.914 -0.002 0.000 2.318 121 V HA 0.358 4.478 4.120 -0.000 0.000 0.271 121 V C -2.034 174.065 176.094 0.008 0.000 1.030 121 V CA -1.442 60.873 62.300 0.024 0.000 0.844 121 V CB 1.108 32.971 31.823 0.066 0.000 1.015 121 V HN 0.115 nan 8.190 nan 0.000 0.460 122 P HA 0.317 nan 4.420 nan 0.000 0.274 122 P C -2.591 174.641 177.300 -0.114 0.000 1.231 122 P CA -1.444 61.586 63.100 -0.117 0.000 0.790 122 P CB 0.721 32.333 31.700 -0.147 0.000 0.951 123 P HA 0.301 nan 4.420 nan 0.000 0.275 123 P C -2.575 174.468 177.300 -0.429 0.000 1.266 123 P CA -1.933 60.847 63.100 -0.533 0.000 0.793 123 P CB -1.200 30.133 31.700 -0.611 0.000 1.074 124 P HA 0.154 nan 4.420 nan 0.000 0.267 124 P C -2.281 174.874 177.300 -0.241 0.000 1.200 124 P CA -0.446 62.470 63.100 -0.307 0.000 0.772 124 P CB -1.196 30.302 31.700 -0.336 0.000 0.855 125 P HA 0.128 nan 4.420 nan 0.000 0.269 125 P C -0.339 176.897 177.300 -0.107 0.000 1.215 125 P CA 0.029 63.031 63.100 -0.164 0.000 0.780 125 P CB 0.315 31.939 31.700 -0.127 0.000 0.898 126 M N 2.850 122.385 119.600 -0.108 0.000 2.135 126 M HA 0.106 4.585 4.480 -0.000 0.000 0.345 126 M C 0.034 176.380 176.300 0.076 0.000 1.340 126 M CA -0.171 55.117 55.300 -0.019 0.000 1.162 126 M CB 0.093 32.670 32.600 -0.037 0.000 1.570 126 M HN 0.226 nan 8.290 nan 0.000 0.454 127 E N 5.454 125.698 120.200 0.074 0.000 2.390 127 E HA 0.139 4.489 4.350 -0.000 0.000 0.261 127 E C -2.025 174.467 176.600 -0.179 0.000 1.076 127 E CA -1.724 54.657 56.400 -0.032 0.000 0.905 127 E CB 0.277 29.961 29.700 -0.027 0.000 0.984 127 E HN 0.500 nan 8.360 nan 0.000 0.427 128 P HA -0.163 nan 4.420 nan 0.000 0.222 128 P C 0.542 177.550 177.300 -0.486 0.000 1.142 128 P CA 1.280 63.645 63.100 -1.225 0.000 0.788 128 P CB 0.186 31.380 31.700 -0.843 0.000 0.767 129 D N -3.407 116.877 120.400 -0.194 0.000 2.340 129 D HA -0.071 4.569 4.640 -0.000 0.000 0.217 129 D C 0.468 176.782 176.300 0.024 0.000 1.081 129 D CA -0.126 53.834 54.000 -0.067 0.000 0.842 129 D CB -0.871 39.891 40.800 -0.064 0.000 0.934 129 D HN 0.214 nan 8.370 nan 0.000 0.511 130 H N 1.874 120.955 119.070 0.019 0.000 2.815 130 H HA 0.083 4.639 4.556 -0.000 0.000 0.350 130 H C -1.543 173.849 175.328 0.108 0.000 1.080 130 H CA -0.970 55.139 56.048 0.102 0.000 1.433 130 H CB 1.742 31.614 29.762 0.185 0.000 1.432 130 H HN -0.201 nan 8.280 nan 0.000 0.592 131 P HA -0.143 nan 4.420 nan 0.000 0.220 131 P C 0.159 177.322 177.300 -0.228 0.000 1.144 131 P CA 1.441 64.426 63.100 -0.192 0.000 0.800 131 P CB 0.004 31.494 31.700 -0.350 0.000 0.772 132 F N -5.055 115.243 119.950 0.581 0.000 2.698 132 F HA 0.241 4.767 4.527 -0.001 0.000 0.304 132 F C 1.746 177.715 175.800 0.282 0.000 1.108 132 F CA -0.695 57.534 58.000 0.382 0.000 1.263 132 F CB -0.497 38.715 39.000 0.354 0.000 1.013 132 F HN -0.185 nan 8.300 nan 0.000 0.532 133 Y N 1.162 121.644 120.300 0.302 0.000 2.030 133 Y HA -0.339 4.211 4.550 -0.001 0.000 0.274 133 Y C 2.456 178.448 175.900 0.152 0.000 1.153 133 Y CA 2.289 60.493 58.100 0.174 0.000 1.115 133 Y CB -0.576 37.964 38.460 0.133 0.000 0.969 133 Y HN -0.009 nan 8.280 nan 0.000 0.488 134 S N 0.656 116.446 115.700 0.151 0.000 2.356 134 S HA -0.249 4.220 4.470 -0.000 0.000 0.223 134 S C 1.980 176.616 174.600 0.060 0.000 1.032 134 S CA 1.215 59.440 58.200 0.042 0.000 1.005 134 S CB -0.771 62.503 63.200 0.123 0.000 0.867 134 S HN 0.641 nan 8.310 nan 0.000 0.449 135 N N 1.193 119.986 118.700 0.155 0.000 2.091 135 N HA -0.168 4.572 4.740 -0.000 0.000 0.193 135 N C 1.362 176.996 175.510 0.207 0.000 1.021 135 N CA 1.469 54.649 53.050 0.217 0.000 0.862 135 N CB -0.095 38.633 38.487 0.402 0.000 1.018 135 N HN 0.294 nan 8.380 nan 0.000 0.429 136 I N 0.485 121.174 120.570 0.198 0.000 3.313 136 I HA -0.097 4.073 4.170 -0.000 0.000 0.233 136 I C 2.556 178.764 176.117 0.152 0.000 1.050 136 I CA 0.979 62.404 61.300 0.208 0.000 1.499 136 I CB -1.720 36.374 38.000 0.157 0.000 1.373 136 I HN 0.160 nan 8.210 nan 0.000 0.458 137 S N 0.937 116.594 115.700 -0.071 0.000 2.440 137 S HA -0.132 4.337 4.470 -0.000 0.000 0.238 137 S C 1.452 175.980 174.600 -0.121 0.000 1.010 137 S CA 1.086 59.172 58.200 -0.190 0.000 0.972 137 S CB -0.287 62.589 63.200 -0.541 0.000 0.774 137 S HN 0.276 nan 8.310 nan 0.000 0.501 138 K N 1.467 121.810 120.400 -0.095 0.000 2.399 138 K HA 0.280 4.600 4.320 -0.000 0.000 0.204 138 K C -0.219 176.397 176.600 0.027 0.000 1.023 138 K CA -0.157 56.110 56.287 -0.034 0.000 1.127 138 K CB -0.172 32.304 32.500 -0.040 0.000 0.856 138 K HN 0.459 nan 8.250 nan 0.000 0.514 139 D N 1.705 122.155 120.400 0.084 0.000 2.383 139 D HA 0.002 4.641 4.640 -0.000 0.000 0.252 139 D C 1.211 177.485 176.300 -0.043 0.000 1.166 139 D CA 0.097 54.113 54.000 0.026 0.000 0.879 139 D CB 0.893 41.712 40.800 0.032 0.000 1.164 139 D HN -0.032 nan 8.370 nan 0.000 0.462 140 R N 3.959 124.417 120.500 -0.070 0.000 2.140 140 R HA -0.256 4.084 4.340 -0.000 0.000 0.250 140 R C 2.086 178.297 176.300 -0.147 0.000 1.150 140 R CA 1.631 57.682 56.100 -0.081 0.000 0.966 140 R CB -0.089 30.166 30.300 -0.074 0.000 0.869 140 R HN 0.552 nan 8.270 nan 0.000 0.445 141 R N -0.453 119.879 120.500 -0.280 0.000 2.140 141 R HA -0.213 4.127 4.340 -0.000 0.000 0.250 141 R C 0.824 176.816 176.300 -0.513 0.000 1.150 141 R CA 2.186 57.995 56.100 -0.485 0.000 0.966 141 R CB -0.248 29.565 30.300 -0.812 0.000 0.869 141 R HN 0.341 nan 8.270 nan 0.000 0.445 142 Y N -0.797 119.449 120.300 -0.091 0.000 2.571 142 Y HA 0.376 4.926 4.550 -0.001 0.000 0.275 142 Y C 1.573 177.395 175.900 -0.130 0.000 1.179 142 Y CA -0.087 57.927 58.100 -0.143 0.000 1.242 142 Y CB 0.055 38.452 38.460 -0.106 0.000 1.126 142 Y HN 0.141 nan 8.280 nan 0.000 0.524 143 A N 0.111 122.927 122.820 -0.007 0.000 1.948 143 A HA -0.201 4.119 4.320 -0.000 0.000 0.220 143 A C 1.655 179.230 177.584 -0.014 0.000 1.177 143 A CA 2.157 54.188 52.037 -0.009 0.000 0.636 143 A CB -0.349 18.639 19.000 -0.020 0.000 0.815 143 A HN 0.319 nan 8.150 nan 0.000 0.449 144 D N -0.234 120.156 120.400 -0.017 0.000 2.349 144 D HA 0.130 4.770 4.640 -0.000 0.000 0.224 144 D C 0.254 176.537 176.300 -0.028 0.000 1.029 144 D CA 0.133 54.130 54.000 -0.004 0.000 0.879 144 D CB -0.082 40.736 40.800 0.029 0.000 0.906 144 D HN 0.366 nan 8.370 nan 0.000 0.528 145 L N 1.690 122.853 121.223 -0.100 0.000 2.349 145 L HA 0.131 4.470 4.340 -0.000 0.000 0.275 145 L C 1.491 178.303 176.870 -0.097 0.000 1.115 145 L CA -0.247 54.486 54.840 -0.179 0.000 0.820 145 L CB 0.853 42.679 42.059 -0.387 0.000 1.135 145 L HN -0.022 nan 8.230 nan 0.000 0.445 146 T N -1.221 113.298 114.554 -0.059 0.000 2.701 146 T HA 0.018 4.368 4.350 -0.000 0.000 0.303 146 T C 1.015 175.680 174.700 -0.058 0.000 1.030 146 T CA -0.358 61.722 62.100 -0.033 0.000 1.010 146 T CB 0.920 69.786 68.868 -0.003 0.000 1.007 146 T HN 0.649 nan 8.240 nan 0.000 0.532 147 E N 0.164 120.340 120.200 -0.041 0.000 2.153 147 E HA -0.144 4.206 4.350 -0.000 0.000 0.194 147 E C 1.723 178.285 176.600 -0.064 0.000 0.988 147 E CA 1.285 57.655 56.400 -0.050 0.000 0.811 147 E CB -0.015 29.667 29.700 -0.031 0.000 0.746 147 E HN 0.632 nan 8.360 nan 0.000 0.466 148 D N 0.459 120.831 120.400 -0.046 0.000 2.149 148 D HA -0.121 4.519 4.640 -0.000 0.000 0.201 148 D C 1.919 178.186 176.300 -0.056 0.000 0.972 148 D CA 0.782 54.756 54.000 -0.044 0.000 0.835 148 D CB -0.063 40.728 40.800 -0.015 0.000 0.966 148 D HN 0.282 nan 8.370 nan 0.000 0.476 149 Q N 0.120 119.886 119.800 -0.058 0.000 2.046 149 Q HA -0.048 4.292 4.340 -0.000 0.000 0.200 149 Q C 1.005 176.873 176.000 -0.220 0.000 0.975 149 Q CA 0.295 56.051 55.803 -0.077 0.000 0.836 149 Q CB 0.120 28.801 28.738 -0.095 0.000 0.896 149 Q HN 0.172 nan 8.270 nan 0.000 0.428 150 L N 3.950 125.015 121.223 -0.264 0.000 2.597 150 L HA 0.105 4.444 4.340 -0.000 0.000 0.271 150 L C -2.154 174.509 176.870 -0.345 0.000 1.157 150 L CA -0.801 53.844 54.840 -0.326 0.000 0.928 150 L CB -0.003 41.914 42.059 -0.237 0.000 1.216 150 L HN 0.050 nan 8.230 nan 0.000 0.481 151 P HA 0.225 nan 4.420 nan 0.000 0.279 151 P C -0.136 176.698 177.300 -0.777 0.000 1.252 151 P CA -0.420 62.341 63.100 -0.564 0.000 0.811 151 P CB 1.210 32.551 31.700 -0.598 0.000 1.035 152 S N -0.610 114.678 115.700 -0.686 0.000 2.523 152 S HA 0.281 4.751 4.470 -0.000 0.000 0.217 152 S C 0.596 174.659 174.600 -0.894 0.000 0.996 152 S CA -0.068 57.733 58.200 -0.665 0.000 0.921 152 S CB -1.132 61.887 63.200 -0.303 0.000 0.829 152 S HN 0.808 nan 8.310 nan 0.000 0.495 153 C N -0.648 118.103 119.300 -0.914 0.000 3.068 153 C HA 0.745 5.205 4.460 -0.000 0.000 0.344 153 C C -1.789 172.926 174.990 -0.459 0.000 1.223 153 C CA -1.001 57.634 59.018 -0.639 0.000 1.153 153 C CB 0.533 28.042 27.740 -0.384 0.000 1.396 153 C HN 0.433 nan 8.230 nan 0.000 0.485 154 E N 1.001 120.997 120.200 -0.340 0.000 2.356 154 E HA 0.673 5.023 4.350 -0.000 0.000 0.275 154 E C -0.666 175.780 176.600 -0.256 0.000 0.904 154 E CA -0.331 55.915 56.400 -0.257 0.000 0.757 154 E CB 2.620 32.208 29.700 -0.188 0.000 1.232 154 E HN 0.999 nan 8.360 nan 0.000 0.442 155 S N 1.164 116.732 115.700 -0.220 0.000 2.713 155 S HA 0.243 4.713 4.470 -0.000 0.000 0.283 155 S C 0.874 175.320 174.600 -0.255 0.000 1.161 155 S CA -0.750 57.313 58.200 -0.229 0.000 0.999 155 S CB 1.268 64.347 63.200 -0.202 0.000 1.039 155 S HN 0.558 nan 8.310 nan 0.000 0.548 156 L N 1.295 122.345 121.223 -0.288 0.000 2.042 156 L HA -0.058 4.281 4.340 -0.000 0.000 0.210 156 L C 2.425 179.043 176.870 -0.420 0.000 1.076 156 L CA 2.127 56.791 54.840 -0.293 0.000 0.749 156 L CB -1.082 40.825 42.059 -0.252 0.000 0.893 156 L HN 0.974 nan 8.230 nan 0.000 0.432 157 K N -0.874 119.087 120.400 -0.731 0.000 2.160 157 K HA -0.223 4.097 4.320 -0.000 0.000 0.206 157 K C 1.649 178.099 176.600 -0.251 0.000 1.047 157 K CA 1.824 57.725 56.287 -0.644 0.000 0.930 157 K CB -0.190 31.950 32.500 -0.599 0.000 0.720 157 K HN 0.495 nan 8.250 nan 0.000 0.450 158 D N -0.137 120.137 120.400 -0.209 0.000 2.091 158 D HA -0.092 4.548 4.640 -0.000 0.000 0.199 158 D C 1.830 178.088 176.300 -0.069 0.000 0.980 158 D CA 1.476 55.407 54.000 -0.115 0.000 0.831 158 D CB -0.457 40.268 40.800 -0.125 0.000 0.987 158 D HN 0.225 nan 8.370 nan 0.000 0.460 159 T N 2.001 116.508 114.554 -0.078 0.000 2.607 159 T HA -0.166 4.183 4.350 -0.000 0.000 0.267 159 T C 2.259 176.941 174.700 -0.029 0.000 1.049 159 T CA 0.913 63.004 62.100 -0.015 0.000 1.162 159 T CB -0.459 68.400 68.868 -0.015 0.000 0.863 159 T HN 0.145 nan 8.240 nan 0.000 0.424 160 I N 1.379 121.913 120.570 -0.061 0.000 2.194 160 I HA -0.272 3.898 4.170 -0.000 0.000 0.246 160 I C 2.935 179.029 176.117 -0.039 0.000 1.093 160 I CA 1.356 62.628 61.300 -0.047 0.000 1.355 160 I CB -0.574 37.410 38.000 -0.026 0.000 1.046 160 I HN 0.237 nan 8.210 nan 0.000 0.413 161 A N 1.522 124.323 122.820 -0.032 0.000 1.978 161 A HA -0.226 4.094 4.320 -0.000 0.000 0.220 161 A C 2.134 179.716 177.584 -0.004 0.000 1.170 161 A CA 2.114 54.145 52.037 -0.010 0.000 0.636 161 A CB -0.478 18.519 19.000 -0.005 0.000 0.810 161 A HN 0.541 nan 8.150 nan 0.000 0.448 162 R N -0.708 119.788 120.500 -0.006 0.000 2.300 162 R HA 0.532 4.872 4.340 -0.000 0.000 0.199 162 R C 1.477 177.699 176.300 -0.130 0.000 0.920 162 R CA 1.097 57.181 56.100 -0.027 0.000 1.046 162 R CB -0.839 29.494 30.300 0.054 0.000 0.984 162 R HN 0.260 nan 8.270 nan 0.000 0.493 163 A N 1.423 124.189 122.820 -0.089 0.000 1.881 163 A HA 0.292 4.612 4.320 -0.000 0.000 0.210 163 A C 2.747 180.327 177.584 -0.006 0.000 1.239 163 A CA 1.167 53.155 52.037 -0.082 0.000 0.629 163 A CB -1.181 17.776 19.000 -0.071 0.000 0.906 163 A HN 0.277 nan 8.150 nan 0.000 0.460 164 L N -0.288 120.906 121.223 -0.048 0.000 2.123 164 L HA -0.178 4.161 4.340 -0.000 0.000 0.217 164 L C 0.623 177.509 176.870 0.027 0.000 1.081 164 L CA 3.233 58.034 54.840 -0.066 0.000 0.772 164 L CB -3.039 38.928 42.059 -0.154 0.000 0.890 164 L HN 0.383 nan 8.230 nan 0.000 0.437 165 P HA -0.183 nan 4.420 nan 0.000 0.215 165 P C 1.812 179.120 177.300 0.014 0.000 1.157 165 P CA 1.435 64.545 63.100 0.016 0.000 0.868 165 P CB -0.260 31.454 31.700 0.024 0.000 0.788 166 F N -0.873 119.016 119.950 -0.101 0.000 2.216 166 F HA -0.144 4.383 4.527 -0.000 0.000 0.300 166 F C 2.183 177.892 175.800 -0.151 0.000 1.085 166 F CA 1.148 59.066 58.000 -0.137 0.000 1.326 166 F CB -0.617 38.269 39.000 -0.190 0.000 1.027 166 F HN 0.007 nan 8.300 nan 0.000 0.497 167 W N 1.444 122.637 121.300 -0.178 0.000 2.388 167 W HA -0.203 4.457 4.660 -0.000 0.000 0.294 167 W C 1.405 177.735 176.519 -0.316 0.000 1.212 167 W CA 1.495 58.675 57.345 -0.276 0.000 1.271 167 W CB -0.639 28.694 29.460 -0.213 0.000 1.126 167 W HN 0.030 nan 8.180 nan 0.000 0.535 168 N N 0.728 119.331 118.700 -0.161 0.000 2.300 168 N HA -0.116 4.624 4.740 -0.000 0.000 0.179 168 N C 1.350 176.696 175.510 -0.274 0.000 1.016 168 N CA 1.633 54.559 53.050 -0.207 0.000 0.876 168 N CB -0.374 38.084 38.487 -0.049 0.000 0.979 168 N HN 0.439 nan 8.380 nan 0.000 0.432 169 E N -0.147 119.876 120.200 -0.295 0.000 2.364 169 E HA 0.056 4.406 4.350 -0.000 0.000 0.196 169 E C 0.973 177.337 176.600 -0.393 0.000 0.990 169 E CA 0.403 56.636 56.400 -0.277 0.000 0.886 169 E CB 0.426 30.011 29.700 -0.192 0.000 0.866 169 E HN 0.221 nan 8.360 nan 0.000 0.493 170 E N 0.176 119.985 120.200 -0.652 0.000 2.288 170 E HA 0.123 4.473 4.350 -0.000 0.000 0.200 170 E C 2.107 178.283 176.600 -0.707 0.000 0.880 170 E CA 0.292 56.249 56.400 -0.738 0.000 0.971 170 E CB 0.253 29.124 29.700 -1.382 0.000 0.954 170 E HN 0.182 nan 8.360 nan 0.000 0.489 171 I N 1.032 121.005 120.570 -0.995 0.000 2.270 171 I HA -0.144 4.026 4.170 -0.000 0.000 0.239 171 I C 2.440 178.070 176.117 -0.810 0.000 1.080 171 I CA 0.496 61.187 61.300 -1.016 0.000 1.383 171 I CB -0.377 36.916 38.000 -1.177 0.000 1.097 171 I HN -0.138 nan 8.210 nan 0.000 0.420 172 V N 1.862 121.174 119.914 -1.004 0.000 2.250 172 V HA -0.234 3.886 4.120 -0.000 0.000 0.253 172 V C -0.200 175.636 176.094 -0.429 0.000 1.065 172 V CA 2.513 64.365 62.300 -0.747 0.000 1.039 172 V CB -2.044 29.415 31.823 -0.607 0.000 0.647 172 V HN 0.290 nan 8.190 nan 0.000 0.446 173 P HA -0.196 nan 4.420 nan 0.000 0.216 173 P C 1.855 179.037 177.300 -0.196 0.000 1.157 173 P CA 1.474 64.441 63.100 -0.220 0.000 0.880 173 P CB -0.135 31.451 31.700 -0.189 0.000 0.791 174 Q N -0.632 119.053 119.800 -0.191 0.000 2.030 174 Q HA -0.157 4.183 4.340 -0.000 0.000 0.204 174 Q C 2.318 178.199 176.000 -0.198 0.000 0.986 174 Q CA 1.495 57.224 55.803 -0.122 0.000 0.843 174 Q CB -1.172 27.565 28.738 -0.002 0.000 0.904 174 Q HN 0.367 nan 8.270 nan 0.000 0.420 175 I N 0.738 121.131 120.570 -0.295 0.000 2.208 175 I HA -0.300 3.870 4.170 -0.000 0.000 0.245 175 I C 2.298 178.011 176.117 -0.674 0.000 1.097 175 I CA 1.325 62.359 61.300 -0.443 0.000 1.363 175 I CB -0.311 37.436 38.000 -0.421 0.000 1.051 175 I HN 0.179 nan 8.210 nan 0.000 0.413 176 K N 0.409 120.556 120.400 -0.422 0.000 2.209 176 K HA -0.188 4.132 4.320 -0.000 0.000 0.204 176 K C 1.826 178.331 176.600 -0.159 0.000 1.048 176 K CA 1.029 57.160 56.287 -0.261 0.000 0.940 176 K CB -0.093 32.343 32.500 -0.106 0.000 0.729 176 K HN 0.308 nan 8.250 nan 0.000 0.451 177 E N -0.477 119.626 120.200 -0.160 0.000 2.502 177 E HA -0.037 4.312 4.350 -0.000 0.000 0.194 177 E C 0.490 177.056 176.600 -0.058 0.000 1.062 177 E CA 0.302 56.659 56.400 -0.072 0.000 0.867 177 E CB 0.261 29.927 29.700 -0.057 0.000 0.888 177 E HN 0.453 nan 8.360 nan 0.000 0.510 178 G N 1.541 110.249 108.800 -0.154 0.000 2.175 178 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.244 178 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.244 178 G C -0.026 174.843 174.900 -0.051 0.000 0.982 178 G CA -0.116 44.946 45.100 -0.063 0.000 0.641 178 G HN 0.030 nan 8.290 nan 0.000 0.527 179 K N 0.770 121.124 120.400 -0.078 0.000 2.379 179 K HA 0.348 4.668 4.320 -0.000 0.000 0.284 179 K C 0.644 177.254 176.600 0.018 0.000 1.044 179 K CA -0.272 56.008 56.287 -0.011 0.000 0.974 179 K CB 0.645 33.142 32.500 -0.005 0.000 0.962 179 K HN 0.310 nan 8.250 nan 0.000 0.474 180 R N 1.443 121.994 120.500 0.085 0.000 2.248 180 R HA 0.163 4.503 4.340 -0.000 0.000 0.337 180 R C -0.123 176.364 176.300 0.312 0.000 1.085 180 R CA -0.230 55.974 56.100 0.173 0.000 0.934 180 R CB 0.276 30.648 30.300 0.119 0.000 1.034 180 R HN 0.215 nan 8.270 nan 0.000 0.465 181 V N 4.531 124.613 119.914 0.281 0.000 2.567 181 V HA 0.313 4.432 4.120 -0.000 0.000 0.289 181 V C -0.416 175.807 176.094 0.214 0.000 1.049 181 V CA -0.758 61.695 62.300 0.255 0.000 0.969 181 V CB 1.454 33.411 31.823 0.223 0.000 0.995 181 V HN 0.457 nan 8.190 nan 0.000 0.471 182 L N 6.366 127.549 121.223 -0.065 0.000 2.376 182 L HA 0.648 4.988 4.340 -0.000 0.000 0.275 182 L C -0.780 176.026 176.870 -0.107 0.000 0.987 182 L CA 0.039 54.642 54.840 -0.396 0.000 0.828 182 L CB 1.339 42.681 42.059 -1.194 0.000 1.249 182 L HN 0.542 nan 8.230 nan 0.000 0.409 183 I N 5.278 125.840 120.570 -0.013 0.000 2.382 183 I HA 0.622 4.792 4.170 -0.000 0.000 0.286 183 I C -0.095 176.010 176.117 -0.020 0.000 1.002 183 I CA -0.657 60.682 61.300 0.066 0.000 1.135 183 I CB 1.843 39.933 38.000 0.150 0.000 1.288 183 I HN 0.800 nan 8.210 nan 0.000 0.448 184 A N 5.603 128.391 122.820 -0.054 0.000 2.273 184 A HA 0.888 5.208 4.320 -0.000 0.000 0.320 184 A C -0.077 177.425 177.584 -0.137 0.000 1.358 184 A CA -0.123 51.852 52.037 -0.104 0.000 0.910 184 A CB 0.668 19.590 19.000 -0.129 0.000 1.159 184 A HN 0.857 nan 8.150 nan 0.000 0.526 185 A N 2.466 125.187 122.820 -0.165 0.000 4.015 185 A HA 0.876 5.195 4.320 -0.000 0.000 0.233 185 A C -0.424 176.905 177.584 -0.426 0.000 0.909 185 A CA -0.534 51.338 52.037 -0.275 0.000 0.683 185 A CB 0.645 19.602 19.000 -0.072 0.000 1.540 185 A HN 0.806 nan 8.150 nan 0.000 0.809 186 H N -1.253 117.842 119.070 0.040 0.000 2.676 186 H HA 0.433 4.989 4.556 -0.001 0.000 0.352 186 H C 1.458 176.774 175.328 -0.020 0.000 1.193 186 H CA -0.138 55.928 56.048 0.028 0.000 1.243 186 H CB 1.267 31.112 29.762 0.138 0.000 1.751 186 H HN 0.813 nan 8.280 nan 0.000 0.567 187 G N 0.865 109.715 108.800 0.083 0.000 2.586 187 G HA2 -0.335 3.624 3.960 -0.000 0.000 0.218 187 G HA3 -0.335 3.624 3.960 -0.000 0.000 0.218 187 G C 1.236 176.191 174.900 0.092 0.000 1.216 187 G CA 0.845 45.983 45.100 0.063 0.000 0.786 187 G HN 0.551 nan 8.290 nan 0.000 0.583 188 N N 0.891 119.665 118.700 0.124 0.000 2.188 188 N HA -0.105 4.635 4.740 -0.000 0.000 0.184 188 N C 2.694 178.243 175.510 0.065 0.000 1.018 188 N CA 1.622 54.725 53.050 0.089 0.000 0.858 188 N CB -0.398 38.139 38.487 0.082 0.000 0.989 188 N HN 0.484 nan 8.380 nan 0.000 0.426 189 S N 1.269 117.023 115.700 0.090 0.000 2.368 189 S HA 0.005 4.475 4.470 -0.000 0.000 0.224 189 S C 2.189 176.798 174.600 0.015 0.000 1.029 189 S CA 0.523 58.754 58.200 0.051 0.000 0.988 189 S CB -0.730 62.519 63.200 0.082 0.000 0.838 189 S HN 0.185 nan 8.310 nan 0.000 0.462 190 L N 0.907 122.149 121.223 0.030 0.000 2.083 190 L HA -0.035 4.305 4.340 -0.000 0.000 0.209 190 L C 3.144 180.008 176.870 -0.010 0.000 1.083 190 L CA 1.231 56.073 54.840 0.003 0.000 0.752 190 L CB -0.431 41.639 42.059 0.018 0.000 0.899 190 L HN 0.292 nan 8.230 nan 0.000 0.433 191 R N -0.207 120.304 120.500 0.018 0.000 2.091 191 R HA -0.156 4.184 4.340 -0.000 0.000 0.238 191 R C 2.343 178.638 176.300 -0.007 0.000 1.136 191 R CA 1.339 57.455 56.100 0.027 0.000 0.959 191 R CB -0.698 29.635 30.300 0.057 0.000 0.856 191 R HN 0.463 nan 8.270 nan 0.000 0.437 192 G N 1.191 109.973 108.800 -0.029 0.000 2.459 192 G HA2 -0.270 3.689 3.960 -0.000 0.000 0.217 192 G HA3 -0.270 3.689 3.960 -0.000 0.000 0.217 192 G C 1.273 176.070 174.900 -0.173 0.000 1.183 192 G CA 0.874 45.934 45.100 -0.067 0.000 0.776 192 G HN 0.108 nan 8.290 nan 0.000 0.552 193 I N 0.512 120.926 120.570 -0.260 0.000 2.127 193 I HA -0.146 4.023 4.170 -0.000 0.000 0.241 193 I C 2.960 178.830 176.117 -0.411 0.000 1.075 193 I CA 0.654 61.638 61.300 -0.526 0.000 1.334 193 I CB -0.689 36.999 38.000 -0.521 0.000 1.040 193 I HN 0.047 nan 8.210 nan 0.000 0.405 194 V N 0.667 120.450 119.914 -0.219 0.000 2.252 194 V HA -0.374 3.746 4.120 -0.000 0.000 0.249 194 V C 2.548 178.583 176.094 -0.099 0.000 1.056 194 V CA 2.294 64.519 62.300 -0.124 0.000 1.022 194 V CB -0.825 31.019 31.823 0.035 0.000 0.641 194 V HN 0.460 nan 8.190 nan 0.000 0.445 195 K N -0.613 119.754 120.400 -0.055 0.000 2.063 195 K HA -0.302 4.018 4.320 -0.000 0.000 0.208 195 K C 2.226 178.791 176.600 -0.057 0.000 1.048 195 K CA 2.276 58.547 56.287 -0.027 0.000 0.928 195 K CB -0.294 32.222 32.500 0.027 0.000 0.713 195 K HN 0.671 nan 8.250 nan 0.000 0.442 196 H N 0.406 119.353 119.070 -0.204 0.000 2.326 196 H HA -0.036 4.520 4.556 -0.001 0.000 0.301 196 H C 1.914 177.117 175.328 -0.209 0.000 1.081 196 H CA 1.995 57.907 56.048 -0.226 0.000 1.334 196 H CB -0.163 29.371 29.762 -0.380 0.000 1.385 196 H HN 0.127 nan 8.280 nan 0.000 0.504 197 L N 0.078 121.113 121.223 -0.314 0.000 2.012 197 L HA -0.152 4.188 4.340 -0.000 0.000 0.210 197 L C 2.044 178.795 176.870 -0.199 0.000 1.073 197 L CA 1.883 56.539 54.840 -0.305 0.000 0.748 197 L CB -0.324 41.467 42.059 -0.446 0.000 0.891 197 L HN 0.443 nan 8.230 nan 0.000 0.431 198 E N -0.387 119.735 120.200 -0.131 0.000 2.489 198 E HA 0.050 4.400 4.350 -0.000 0.000 0.193 198 E C 1.062 177.622 176.600 -0.066 0.000 1.057 198 E CA 0.416 56.788 56.400 -0.047 0.000 0.866 198 E CB 0.204 29.919 29.700 0.024 0.000 0.916 198 E HN 0.538 nan 8.360 nan 0.000 0.500 199 G N 2.347 111.080 108.800 -0.112 0.000 2.356 199 G HA2 -0.298 3.661 3.960 -0.000 0.000 0.296 199 G HA3 -0.298 3.661 3.960 -0.000 0.000 0.296 199 G C 0.183 175.046 174.900 -0.061 0.000 1.022 199 G CA 0.168 45.210 45.100 -0.097 0.000 0.961 199 G HN 0.159 nan 8.290 nan 0.000 0.510 200 L N 0.468 121.661 121.223 -0.050 0.000 2.464 200 L HA 0.438 4.778 4.340 -0.000 0.000 0.264 200 L C 1.570 178.399 176.870 -0.069 0.000 1.199 200 L CA -0.027 54.789 54.840 -0.041 0.000 0.818 200 L CB 0.775 42.822 42.059 -0.019 0.000 1.102 200 L HN 0.493 nan 8.230 nan 0.000 0.473 201 S N 0.234 115.888 115.700 -0.077 0.000 2.624 201 S HA 0.115 4.585 4.470 -0.000 0.000 0.263 201 S C 0.762 175.246 174.600 -0.194 0.000 1.287 201 S CA -0.651 57.476 58.200 -0.122 0.000 0.990 201 S CB 1.010 64.155 63.200 -0.093 0.000 0.950 201 S HN 0.669 nan 8.310 nan 0.000 0.561 202 E N 1.029 121.030 120.200 -0.333 0.000 2.077 202 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 202 E C 2.575 179.033 176.600 -0.237 0.000 0.989 202 E CA 1.403 57.455 56.400 -0.580 0.000 0.800 202 E CB -0.721 28.475 29.700 -0.839 0.000 0.746 202 E HN 0.920 nan 8.360 nan 0.000 0.452 203 E N 1.600 121.716 120.200 -0.141 0.000 2.058 203 E HA -0.174 4.176 4.350 -0.000 0.000 0.194 203 E C 2.040 178.624 176.600 -0.026 0.000 0.997 203 E CA 1.442 57.810 56.400 -0.054 0.000 0.801 203 E CB -0.858 28.817 29.700 -0.041 0.000 0.746 203 E HN 0.334 nan 8.360 nan 0.000 0.450 204 A N 0.473 123.270 122.820 -0.038 0.000 1.834 204 A HA -0.005 4.315 4.320 -0.000 0.000 0.216 204 A C 2.472 180.064 177.584 0.013 0.000 1.203 204 A CA 1.925 53.955 52.037 -0.011 0.000 0.621 204 A CB -0.690 18.299 19.000 -0.019 0.000 0.841 204 A HN 0.581 nan 8.150 nan 0.000 0.446 205 I N -0.317 120.259 120.570 0.009 0.000 2.315 205 I HA -0.276 3.894 4.170 -0.000 0.000 0.251 205 I C 2.488 178.658 176.117 0.089 0.000 1.125 205 I CA 1.483 62.817 61.300 0.056 0.000 1.392 205 I CB -0.292 37.758 38.000 0.083 0.000 1.065 205 I HN 0.389 nan 8.210 nan 0.000 0.424 206 M N -0.263 119.389 119.600 0.087 0.000 2.159 206 M HA -0.206 4.274 4.480 -0.000 0.000 0.263 206 M C 2.227 178.576 176.300 0.081 0.000 1.063 206 M CA 2.221 57.585 55.300 0.107 0.000 1.110 206 M CB -0.544 32.116 32.600 0.099 0.000 1.374 206 M HN 0.450 nan 8.290 nan 0.000 0.411 207 E N 0.307 120.543 120.200 0.059 0.000 2.371 207 E HA 0.043 4.393 4.350 -0.000 0.000 0.194 207 E C 0.709 177.343 176.600 0.057 0.000 1.012 207 E CA 0.176 56.608 56.400 0.053 0.000 0.860 207 E CB -0.346 29.377 29.700 0.038 0.000 0.811 207 E HN 0.371 nan 8.360 nan 0.000 0.502 208 L N 1.447 122.708 121.223 0.063 0.000 2.367 208 L HA 0.427 4.767 4.340 -0.000 0.000 0.275 208 L C -0.983 175.931 176.870 0.074 0.000 1.129 208 L CA -0.196 54.685 54.840 0.069 0.000 0.839 208 L CB 1.053 43.156 42.059 0.074 0.000 1.133 208 L HN 0.064 nan 8.230 nan 0.000 0.453 209 N N 4.469 123.211 118.700 0.070 0.000 2.576 209 N HA 0.423 5.163 4.740 -0.000 0.000 0.269 209 N C -1.233 174.316 175.510 0.065 0.000 1.058 209 N CA -0.401 52.687 53.050 0.064 0.000 0.860 209 N CB 1.045 39.563 38.487 0.051 0.000 1.249 209 N HN 0.553 nan 8.380 nan 0.000 0.525 210 L N 2.579 123.848 121.223 0.078 0.000 2.485 210 L HA 0.297 4.636 4.340 -0.000 0.000 0.275 210 L C -1.739 175.164 176.870 0.054 0.000 1.207 210 L CA -1.366 53.535 54.840 0.102 0.000 0.855 210 L CB 0.013 42.131 42.059 0.098 0.000 1.114 210 L HN 0.250 nan 8.230 nan 0.000 0.485 211 P HA 0.108 nan 4.420 nan 0.000 0.272 211 P C -0.614 176.681 177.300 -0.007 0.000 1.223 211 P CA -0.425 62.661 63.100 -0.024 0.000 0.784 211 P CB 0.620 32.251 31.700 -0.116 0.000 0.923 212 T N -2.171 112.365 114.554 -0.031 0.000 2.907 212 T HA 0.496 4.846 4.350 -0.000 0.000 0.284 212 T C 1.143 175.832 174.700 -0.020 0.000 1.004 212 T CA 0.005 62.080 62.100 -0.042 0.000 1.063 212 T CB 0.957 69.798 68.868 -0.044 0.000 0.992 212 T HN 0.769 nan 8.240 nan 0.000 0.483 213 G N 1.811 110.598 108.800 -0.021 0.000 2.196 213 G HA2 -0.242 3.717 3.960 -0.000 0.000 0.268 213 G HA3 -0.242 3.717 3.960 -0.000 0.000 0.268 213 G C 0.110 175.015 174.900 0.008 0.000 0.975 213 G CA 0.420 45.517 45.100 -0.005 0.000 0.648 213 G HN 0.923 nan 8.290 nan 0.000 0.538 214 I N 1.710 122.295 120.570 0.025 0.000 2.336 214 I HA 0.310 4.479 4.170 -0.000 0.000 0.292 214 I C -2.173 173.995 176.117 0.085 0.000 0.991 214 I CA -2.500 58.837 61.300 0.062 0.000 1.227 214 I CB 1.820 39.871 38.000 0.085 0.000 1.366 214 I HN -0.188 nan 8.210 nan 0.000 0.466 215 P HA 0.157 nan 4.420 nan 0.000 0.266 215 P C -0.670 176.634 177.300 0.006 0.000 1.215 215 P CA 0.298 63.398 63.100 0.001 0.000 0.763 215 P CB 0.270 31.933 31.700 -0.061 0.000 0.806 216 I N 4.028 124.589 120.570 -0.016 0.000 2.312 216 I HA 0.207 4.377 4.170 -0.000 0.000 0.290 216 I C -0.116 175.931 176.117 -0.118 0.000 1.008 216 I CA -0.826 60.393 61.300 -0.136 0.000 1.226 216 I CB 1.317 39.271 38.000 -0.076 0.000 1.371 216 I HN -0.017 nan 8.210 nan 0.000 0.468 217 V N 7.196 126.978 119.914 -0.221 0.000 2.394 217 V HA 0.350 4.470 4.120 -0.000 0.000 0.282 217 V C -0.712 175.292 176.094 -0.150 0.000 1.031 217 V CA -0.626 61.627 62.300 -0.078 0.000 0.881 217 V CB 1.207 33.017 31.823 -0.022 0.000 0.982 217 V HN 0.428 nan 8.190 nan 0.000 0.451 218 Y N 2.034 122.364 120.300 0.050 0.000 2.429 218 Y HA 0.501 5.051 4.550 -0.001 0.000 0.342 218 Y C 0.394 176.356 175.900 0.103 0.000 1.004 218 Y CA -0.618 57.516 58.100 0.056 0.000 1.075 218 Y CB 2.144 40.650 38.460 0.076 0.000 1.214 218 Y HN 0.587 nan 8.280 nan 0.000 0.455 219 E N 4.502 124.856 120.200 0.257 0.000 2.145 219 E HA 0.419 4.768 4.350 -0.000 0.000 0.262 219 E C -1.362 175.355 176.600 0.195 0.000 0.883 219 E CA -0.398 56.118 56.400 0.192 0.000 0.748 219 E CB 1.231 30.999 29.700 0.112 0.000 1.140 219 E HN 0.465 nan 8.360 nan 0.000 0.417 220 L N 2.584 123.936 121.223 0.215 0.000 2.334 220 L HA 0.406 4.746 4.340 -0.000 0.000 0.275 220 L C 0.253 177.184 176.870 0.102 0.000 1.036 220 L CA -1.136 53.819 54.840 0.192 0.000 0.807 220 L CB 0.961 43.179 42.059 0.266 0.000 1.231 220 L HN 0.520 nan 8.230 nan 0.000 0.438 221 D N 0.817 121.248 120.400 0.051 0.000 2.451 221 D HA 0.120 4.760 4.640 -0.000 0.000 0.259 221 D C 0.601 176.851 176.300 -0.084 0.000 1.201 221 D CA -0.642 53.328 54.000 -0.050 0.000 1.028 221 D CB 0.679 41.466 40.800 -0.022 0.000 1.095 221 D HN 0.169 nan 8.370 nan 0.000 0.539 222 K N -0.388 119.912 120.400 -0.166 0.000 2.362 222 K HA -0.086 4.234 4.320 -0.000 0.000 0.202 222 K C 0.294 176.947 176.600 0.089 0.000 1.045 222 K CA 0.666 56.887 56.287 -0.111 0.000 0.936 222 K CB -0.513 31.930 32.500 -0.096 0.000 0.747 222 K HN 0.426 nan 8.250 nan 0.000 0.467 223 N N 0.892 119.634 118.700 0.071 0.000 2.279 223 N HA 0.076 4.816 4.740 -0.000 0.000 0.226 223 N C 0.091 175.674 175.510 0.123 0.000 1.126 223 N CA -0.056 53.048 53.050 0.090 0.000 0.846 223 N CB 0.357 38.874 38.487 0.050 0.000 1.050 223 N HN 0.064 nan 8.380 nan 0.000 0.502 224 L N -0.784 120.551 121.223 0.187 0.000 3.843 224 L HA -0.287 4.053 4.340 -0.000 0.000 0.411 224 L C -0.473 176.484 176.870 0.145 0.000 1.205 224 L CA 1.170 56.137 54.840 0.211 0.000 0.945 224 L CB -1.808 40.384 42.059 0.222 0.000 1.929 224 L HN 0.229 nan 8.230 nan 0.000 0.934 225 K N 0.465 120.927 120.400 0.103 0.000 2.244 225 K HA 0.464 4.784 4.320 -0.000 0.000 0.260 225 K C -2.229 174.420 176.600 0.081 0.000 0.951 225 K CA -1.883 54.441 56.287 0.060 0.000 0.826 225 K CB 1.413 33.932 32.500 0.031 0.000 1.108 225 K HN -0.229 nan 8.250 nan 0.000 0.433 226 P HA -0.062 nan 4.420 nan 0.000 0.256 226 P C 0.443 177.801 177.300 0.097 0.000 1.189 226 P CA 0.300 63.494 63.100 0.157 0.000 0.808 226 P CB 0.031 31.862 31.700 0.219 0.000 0.793 227 I N 2.048 122.669 120.570 0.084 0.000 3.444 227 I HA 0.081 4.251 4.170 -0.000 0.000 0.287 227 I C 0.539 176.680 176.117 0.040 0.000 1.302 227 I CA 0.497 61.826 61.300 0.047 0.000 1.368 227 I CB -0.477 37.542 38.000 0.032 0.000 1.048 227 I HN 0.214 nan 8.210 nan 0.000 0.487 228 K N 0.966 121.396 120.400 0.051 0.000 2.711 228 K HA 0.486 4.806 4.320 -0.000 0.000 0.294 228 K C -3.181 173.426 176.600 0.012 0.000 1.037 228 K CA -1.269 55.032 56.287 0.024 0.000 0.858 228 K CB 0.718 33.223 32.500 0.009 0.000 1.521 228 K HN -0.249 nan 8.250 nan 0.000 0.386 229 P HA 0.059 nan 4.420 nan 0.000 0.272 229 P C -0.071 177.093 177.300 -0.227 0.000 1.230 229 P CA -0.310 62.743 63.100 -0.078 0.000 0.788 229 P CB 0.349 32.020 31.700 -0.049 0.000 0.949 230 M N 0.500 119.840 119.600 -0.434 0.000 2.249 230 M HA 0.159 4.639 4.480 -0.000 0.000 0.340 230 M C -0.333 175.580 176.300 -0.645 0.000 1.166 230 M CA 0.738 55.569 55.300 -0.782 0.000 1.115 230 M CB -0.143 31.834 32.600 -1.038 0.000 1.606 230 M HN 0.246 nan 8.290 nan 0.000 0.448 231 Q N 2.331 121.752 119.800 -0.632 0.000 2.377 231 Q HA 0.648 4.988 4.340 -0.000 0.000 0.271 231 Q C -1.749 173.904 176.000 -0.578 0.000 1.077 231 Q CA -0.631 54.897 55.803 -0.459 0.000 0.820 231 Q CB 2.370 31.003 28.738 -0.175 0.000 1.347 231 Q HN 0.705 nan 8.270 nan 0.000 0.444 232 F N 1.174 121.089 119.950 -0.058 0.000 2.458 232 F HA 0.433 4.960 4.527 -0.000 0.000 0.336 232 F C -0.190 175.589 175.800 -0.035 0.000 1.114 232 F CA -0.898 57.071 58.000 -0.051 0.000 0.987 232 F CB 0.826 39.801 39.000 -0.042 0.000 1.130 232 F HN 0.194 nan 8.300 nan 0.000 0.458 233 L N 2.939 124.226 121.223 0.106 0.000 2.350 233 L HA 0.861 5.201 4.340 -0.000 0.000 0.275 233 L C 0.564 177.476 176.870 0.070 0.000 1.099 233 L CA -0.313 54.562 54.840 0.058 0.000 0.808 233 L CB 1.024 43.068 42.059 -0.025 0.000 1.149 233 L HN 0.909 nan 8.230 nan 0.000 0.442 234 G N 1.477 110.313 108.800 0.060 0.000 2.368 234 G HA2 0.100 4.059 3.960 -0.000 0.000 0.302 234 G HA3 0.100 4.059 3.960 -0.000 0.000 0.302 234 G C -1.879 173.045 174.900 0.040 0.000 1.329 234 G CA -0.882 44.245 45.100 0.046 0.000 0.935 234 G HN 0.685 nan 8.290 nan 0.000 0.590 235 D N -0.327 120.091 120.400 0.029 0.000 2.414 235 D HA 0.449 5.089 4.640 -0.000 0.000 0.242 235 D C 1.519 177.830 176.300 0.019 0.000 1.129 235 D CA 0.864 54.878 54.000 0.024 0.000 0.885 235 D CB 0.395 41.206 40.800 0.019 0.000 1.198 235 D HN 1.087 nan 8.370 nan 0.000 0.437 236 E N 2.228 122.440 120.200 0.020 0.000 2.149 236 E HA -0.412 3.938 4.350 -0.000 0.000 0.215 236 E C 1.536 178.139 176.600 0.005 0.000 1.055 236 E CA 2.727 59.137 56.400 0.016 0.000 0.870 236 E CB -1.379 28.329 29.700 0.014 0.000 0.764 236 E HN 0.897 nan 8.360 nan 0.000 0.463 237 E N -0.500 119.701 120.200 0.001 0.000 2.012 237 E HA -0.158 4.192 4.350 -0.000 0.000 0.197 237 E C 2.487 179.074 176.600 -0.022 0.000 1.007 237 E CA 1.615 58.010 56.400 -0.009 0.000 0.816 237 E CB -0.800 28.896 29.700 -0.006 0.000 0.762 237 E HN 0.439 nan 8.360 nan 0.000 0.451 238 T N 1.579 116.121 114.554 -0.020 0.000 2.607 238 T HA -0.205 4.144 4.350 -0.000 0.000 0.267 238 T C 2.075 176.734 174.700 -0.067 0.000 1.049 238 T CA 1.628 63.705 62.100 -0.038 0.000 1.162 238 T CB -0.638 68.218 68.868 -0.020 0.000 0.863 238 T HN 0.186 nan 8.240 nan 0.000 0.424 239 V N 2.283 122.178 119.914 -0.033 0.000 2.219 239 V HA -0.265 3.854 4.120 -0.000 0.000 0.248 239 V C 2.970 179.021 176.094 -0.073 0.000 1.053 239 V CA 3.153 65.438 62.300 -0.025 0.000 1.009 239 V CB -1.109 30.747 31.823 0.055 0.000 0.636 239 V HN 0.583 nan 8.190 nan 0.000 0.445 240 R N 0.152 120.633 120.500 -0.032 0.000 2.096 240 R HA -0.232 4.108 4.340 -0.000 0.000 0.240 240 R C 2.418 178.671 176.300 -0.078 0.000 1.139 240 R CA 2.538 58.617 56.100 -0.034 0.000 0.952 240 R CB -1.453 28.839 30.300 -0.013 0.000 0.854 240 R HN 0.777 nan 8.270 nan 0.000 0.436 241 K N 0.021 120.373 120.400 -0.081 0.000 2.127 241 K HA -0.056 4.263 4.320 -0.000 0.000 0.208 241 K C 1.680 178.192 176.600 -0.146 0.000 1.047 241 K CA 1.431 57.664 56.287 -0.090 0.000 0.927 241 K CB -0.401 32.055 32.500 -0.073 0.000 0.716 241 K HN 0.440 nan 8.250 nan 0.000 0.450 242 A N 1.308 123.980 122.820 -0.246 0.000 2.543 242 A HA 0.207 4.527 4.320 -0.000 0.000 0.258 242 A C 0.042 177.343 177.584 -0.471 0.000 1.391 242 A CA -0.014 51.783 52.037 -0.401 0.000 1.066 242 A CB -0.377 18.250 19.000 -0.622 0.000 0.972 242 A HN 0.260 nan 8.150 nan 0.000 0.560 243 M N 0.000 119.460 119.600 -0.233 0.000 2.572 243 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 243 M CA 0.000 55.230 55.300 -0.116 0.000 0.988 243 M CB 0.000 32.573 32.600 -0.044 0.000 1.302 243 M HN 0.000 nan 8.290 nan 0.000 0.411