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 1mxy_1_B DATA FIRST_RESID 3 DATA SEQUENCE NKTVVVTTIL ESPYVMMKKN HEMLEGNERY EGYCVDLAAE IAKHCGFKYK DATA SEQUENCE LTIVGDGKYG ARDADTKIWN GMVGELVYGK ADIAIAPLTI TLVREEVIDF DATA SEQUENCE SKPFMSLGIS IMIKKGTPIE SAEDLSKQTE IAYGTLDSGS TKEFFRRSKI DATA SEQUENCE AVFDKMWTYM RSAEPSVFVR TTAEGVARVR KSKGKYAYLL ESTMNEYIEQ DATA SEQUENCE RKPcDTMKVG GNLDSKGYGI ATPKGSSLGN AVNLAVLKLN EQGLLDKLKN DATA SEQUENCE KWWYDKGEc 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 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.524 175.510 0.023 0.000 1.280 3 N CA 0.000 53.065 53.050 0.025 0.000 0.885 3 N CB 0.000 38.510 38.487 0.039 0.000 1.341 4 K N -0.007 120.402 120.400 0.015 0.000 2.295 4 K HA 0.957 5.277 4.320 0.000 0.000 0.239 4 K C 0.428 177.041 176.600 0.022 0.000 0.991 4 K CA -0.207 56.087 56.287 0.012 0.000 0.845 4 K CB 0.875 33.373 32.500 -0.004 0.000 1.197 4 K HN 0.859 nan 8.250 nan 0.000 0.441 5 T N 1.774 116.343 114.554 0.025 0.000 2.834 5 T HA 0.291 4.641 4.350 0.000 0.000 0.298 5 T C 0.176 174.887 174.700 0.018 0.000 0.966 5 T CA -0.286 61.841 62.100 0.046 0.000 1.141 5 T CB 0.444 69.332 68.868 0.034 0.000 0.905 5 T HN 0.387 nan 8.240 nan 0.000 0.535 6 V N 5.058 124.986 119.914 0.023 0.000 2.508 6 V HA 0.111 4.231 4.120 0.000 0.000 0.281 6 V C 0.468 176.566 176.094 0.007 0.000 1.041 6 V CA -0.477 61.772 62.300 -0.084 0.000 1.016 6 V CB 1.087 32.687 31.823 -0.371 0.000 0.984 6 V HN 0.647 nan 8.190 nan 0.000 0.478 7 V N 6.714 126.610 119.914 -0.030 0.000 2.408 7 V HA 0.217 4.337 4.120 0.000 0.000 0.267 7 V C 0.141 176.229 176.094 -0.011 0.000 1.047 7 V CA -0.272 62.028 62.300 0.001 0.000 0.937 7 V CB 1.380 33.195 31.823 -0.014 0.000 0.999 7 V HN 0.614 nan 8.190 nan 0.000 0.472 8 V N 4.544 124.479 119.914 0.036 0.000 2.383 8 V HA 0.354 4.474 4.120 0.000 0.000 0.275 8 V C 0.467 176.549 176.094 -0.022 0.000 1.036 8 V CA -0.173 62.133 62.300 0.010 0.000 0.889 8 V CB 1.716 33.580 31.823 0.068 0.000 0.985 8 V HN 0.896 nan 8.190 nan 0.000 0.459 9 T N 3.838 118.362 114.554 -0.050 0.000 2.829 9 T HA 0.620 4.970 4.350 0.000 0.000 0.282 9 T C -0.255 174.391 174.700 -0.090 0.000 0.990 9 T CA 0.016 62.075 62.100 -0.068 0.000 1.028 9 T CB 1.347 70.177 68.868 -0.062 0.000 0.951 9 T HN 0.916 nan 8.240 nan 0.000 0.460 10 T N 3.491 117.971 114.554 -0.123 0.000 2.681 10 T HA 0.711 5.061 4.350 0.000 0.000 0.296 10 T C -1.663 172.927 174.700 -0.184 0.000 1.157 10 T CA -0.670 61.341 62.100 -0.149 0.000 1.025 10 T CB 1.193 69.966 68.868 -0.159 0.000 1.441 10 T HN 0.675 nan 8.240 nan 0.000 0.504 11 I N 1.337 121.785 120.570 -0.203 0.000 2.686 11 I HA 0.520 4.690 4.170 0.000 0.000 0.295 11 I C -1.031 174.997 176.117 -0.149 0.000 1.114 11 I CA -1.257 59.910 61.300 -0.222 0.000 1.038 11 I CB 1.731 39.490 38.000 -0.402 0.000 1.238 11 I HN 0.573 nan 8.210 nan 0.000 0.420 12 L N 6.155 127.316 121.223 -0.103 0.000 2.536 12 L HA 0.237 4.577 4.340 0.000 0.000 0.282 12 L C -0.605 176.261 176.870 -0.007 0.000 1.174 12 L CA 0.377 55.192 54.840 -0.042 0.000 0.989 12 L CB -0.372 41.686 42.059 -0.001 0.000 1.311 12 L HN 0.488 nan 8.230 nan 0.000 0.455 13 E N 1.924 122.132 120.200 0.014 0.000 2.283 13 E HA 0.260 4.610 4.350 0.000 0.000 0.258 13 E C -0.908 175.713 176.600 0.035 0.000 0.893 13 E CA -0.332 56.116 56.400 0.081 0.000 0.798 13 E CB 1.362 31.159 29.700 0.161 0.000 1.242 13 E HN 0.334 nan 8.360 nan 0.000 0.414 14 S N 5.614 121.284 115.700 -0.050 0.000 2.564 14 S HA 0.221 4.691 4.470 0.000 0.000 0.278 14 S C -1.828 172.376 174.600 -0.661 0.000 1.333 14 S CA -0.781 57.257 58.200 -0.271 0.000 1.048 14 S CB 0.876 64.013 63.200 -0.104 0.000 0.900 14 S HN 0.517 nan 8.310 nan 0.000 0.505 15 P HA 0.189 nan 4.420 nan 0.000 0.259 15 P C -0.065 176.723 177.300 -0.854 0.000 1.530 15 P CA -0.027 62.468 63.100 -1.008 0.000 1.022 15 P CB 0.006 30.939 31.700 -1.277 0.000 1.514 16 Y N 0.224 120.273 120.300 -0.418 0.000 2.184 16 Y HA -0.001 4.549 4.550 0.000 0.000 0.290 16 Y C 1.426 177.151 175.900 -0.292 0.000 1.129 16 Y CA 1.114 59.063 58.100 -0.251 0.000 1.144 16 Y CB -0.185 38.210 38.460 -0.108 0.000 0.995 16 Y HN -0.249 nan 8.280 nan 0.000 0.513 17 V N 1.361 121.219 119.914 -0.093 0.000 2.567 17 V HA 0.360 4.480 4.120 0.000 0.000 0.298 17 V C -0.726 175.325 176.094 -0.071 0.000 1.047 17 V CA -0.867 61.362 62.300 -0.117 0.000 0.880 17 V CB 1.584 33.333 31.823 -0.123 0.000 1.009 17 V HN 0.072 nan 8.190 nan 0.000 0.429 18 M N 4.688 124.268 119.600 -0.033 0.000 2.501 18 M HA 0.635 5.115 4.480 0.000 0.000 0.293 18 M C -0.714 175.656 176.300 0.117 0.000 1.192 18 M CA -0.822 54.496 55.300 0.030 0.000 0.886 18 M CB 2.453 35.038 32.600 -0.025 0.000 1.710 18 M HN 0.591 nan 8.290 nan 0.000 0.457 19 M N 2.704 122.369 119.600 0.109 0.000 2.188 19 M HA 0.286 4.766 4.480 0.000 0.000 0.354 19 M C -0.630 175.637 176.300 -0.055 0.000 1.342 19 M CA 0.419 55.734 55.300 0.025 0.000 1.117 19 M CB 0.333 32.951 32.600 0.029 0.000 1.670 19 M HN 0.433 nan 8.290 nan 0.000 0.466 20 K N 3.970 124.256 120.400 -0.191 0.000 2.382 20 K HA 0.053 4.373 4.320 0.000 0.000 0.275 20 K C -0.237 176.293 176.600 -0.117 0.000 1.009 20 K CA -0.090 56.018 56.287 -0.298 0.000 0.970 20 K CB 0.422 32.389 32.500 -0.889 0.000 0.934 20 K HN 0.613 nan 8.250 nan 0.000 0.479 21 K N 2.842 123.236 120.400 -0.010 0.000 2.511 21 K HA -0.158 4.162 4.320 0.000 0.000 0.280 21 K C -0.303 176.428 176.600 0.218 0.000 1.008 21 K CA 0.361 56.699 56.287 0.084 0.000 1.050 21 K CB 0.157 32.698 32.500 0.068 0.000 0.889 21 K HN 0.584 nan 8.250 nan 0.000 0.484 22 N N 2.679 121.465 118.700 0.143 0.000 2.725 22 N HA -0.199 4.541 4.740 0.000 0.000 0.249 22 N C -0.777 174.783 175.510 0.083 0.000 1.103 22 N CA 0.980 54.089 53.050 0.100 0.000 0.707 22 N CB -1.313 37.205 38.487 0.053 0.000 1.043 22 N HN 0.637 nan 8.380 nan 0.000 0.553 23 H N -0.725 118.315 119.070 -0.049 0.000 2.755 23 H HA 0.208 4.764 4.556 0.000 0.000 0.273 23 H C 1.229 176.500 175.328 -0.096 0.000 1.055 23 H CA -0.026 55.976 56.048 -0.077 0.000 1.191 23 H CB 0.583 30.280 29.762 -0.109 0.000 1.536 23 H HN 0.133 nan 8.280 nan 0.000 0.529 24 E N 0.194 120.411 120.200 0.029 0.000 2.219 24 E HA -0.171 4.179 4.350 0.000 0.000 0.198 24 E C 1.282 177.869 176.600 -0.021 0.000 0.998 24 E CA 1.299 57.695 56.400 -0.006 0.000 0.818 24 E CB -0.061 29.642 29.700 0.005 0.000 0.741 24 E HN 0.501 nan 8.360 nan 0.000 0.477 25 M N -0.536 119.046 119.600 -0.031 0.000 2.509 25 M HA 0.123 4.603 4.480 0.000 0.000 0.250 25 M C 0.423 176.695 176.300 -0.047 0.000 1.132 25 M CA -0.000 55.278 55.300 -0.036 0.000 1.080 25 M CB 0.415 32.993 32.600 -0.037 0.000 1.408 25 M HN -0.002 nan 8.290 nan 0.000 0.484 26 L N 0.260 121.444 121.223 -0.065 0.000 2.475 26 L HA 0.129 4.469 4.340 0.000 0.000 0.212 26 L C 0.624 177.467 176.870 -0.045 0.000 1.204 26 L CA -0.214 54.586 54.840 -0.067 0.000 0.843 26 L CB 0.278 42.283 42.059 -0.090 0.000 1.360 26 L HN 0.075 nan 8.230 nan 0.000 0.527 27 E N -1.799 118.380 120.200 -0.035 0.000 2.449 27 E HA 0.705 5.055 4.350 0.000 0.000 0.278 27 E C -0.372 176.221 176.600 -0.012 0.000 0.992 27 E CA -0.587 55.800 56.400 -0.022 0.000 0.807 27 E CB 0.958 30.651 29.700 -0.011 0.000 1.350 27 E HN 1.289 nan 8.360 nan 0.000 0.462 28 G N 0.738 109.544 108.800 0.009 0.000 2.728 28 G HA2 -0.226 3.734 3.960 0.000 0.000 0.294 28 G HA3 -0.226 3.734 3.960 0.000 0.000 0.294 28 G C 0.187 175.121 174.900 0.056 0.000 1.342 28 G CA 0.045 45.156 45.100 0.019 0.000 0.866 28 G HN 0.671 nan 8.290 nan 0.000 0.534 29 N N 0.597 119.331 118.700 0.056 0.000 2.331 29 N HA -0.043 4.697 4.740 0.000 0.000 0.180 29 N C 2.077 177.660 175.510 0.122 0.000 1.019 29 N CA 1.676 54.809 53.050 0.139 0.000 0.881 29 N CB -0.253 38.257 38.487 0.039 0.000 0.972 29 N HN 0.887 nan 8.380 nan 0.000 0.435 30 E N 1.528 121.760 120.200 0.053 0.000 2.401 30 E HA -0.111 4.239 4.350 0.000 0.000 0.199 30 E C 1.596 178.207 176.600 0.019 0.000 1.023 30 E CA 0.940 57.373 56.400 0.055 0.000 0.859 30 E CB -0.143 29.595 29.700 0.063 0.000 0.780 30 E HN 0.229 nan 8.360 nan 0.000 0.523 31 R N -0.767 119.684 120.500 -0.081 0.000 2.148 31 R HA -0.018 4.322 4.340 0.000 0.000 0.227 31 R C 0.018 176.041 176.300 -0.462 0.000 1.103 31 R CA 0.923 56.856 56.100 -0.278 0.000 0.983 31 R CB -0.126 29.839 30.300 -0.558 0.000 0.874 31 R HN 0.256 nan 8.270 nan 0.000 0.451 32 Y N 0.352 120.638 120.300 -0.024 0.000 2.453 32 Y HA 0.269 4.819 4.550 0.000 0.000 0.326 32 Y C 0.224 176.093 175.900 -0.052 0.000 1.186 32 Y CA -1.192 56.880 58.100 -0.047 0.000 1.200 32 Y CB 1.139 39.584 38.460 -0.025 0.000 1.247 32 Y HN 0.010 nan 8.280 nan 0.000 0.482 33 E N 0.210 120.463 120.200 0.089 0.000 2.413 33 E HA 0.808 5.158 4.350 0.000 0.000 0.277 33 E C -0.779 175.647 176.600 -0.290 0.000 0.958 33 E CA -1.122 55.283 56.400 0.010 0.000 0.779 33 E CB 2.577 32.348 29.700 0.119 0.000 1.278 33 E HN 0.896 nan 8.360 nan 0.000 0.456 34 G N 0.308 108.663 108.800 -0.741 0.000 2.359 34 G HA2 -0.119 3.841 3.960 0.000 0.000 0.314 34 G HA3 -0.119 3.841 3.960 0.000 0.000 0.314 34 G C -0.613 173.489 174.900 -1.330 0.000 1.364 34 G CA -0.310 43.859 45.100 -1.552 0.000 0.978 34 G HN 0.612 nan 8.290 nan 0.000 0.615 35 Y N -0.042 119.364 120.300 -1.489 0.000 2.081 35 Y HA -0.153 4.397 4.550 0.000 0.000 0.280 35 Y C 2.981 178.763 175.900 -0.198 0.000 1.163 35 Y CA 3.140 60.870 58.100 -0.616 0.000 1.135 35 Y CB -0.408 37.912 38.460 -0.233 0.000 0.970 35 Y HN 0.551 nan 8.280 nan 0.000 0.498 36 C N -1.015 118.356 119.300 0.118 0.000 2.448 36 C HA -0.050 4.410 4.460 0.000 0.000 0.280 36 C C 2.742 177.677 174.990 -0.092 0.000 1.398 36 C CA 0.742 59.786 59.018 0.044 0.000 1.774 36 C CB -1.154 26.645 27.740 0.098 0.000 1.888 36 C HN 0.501 nan 8.230 nan 0.000 0.519 37 V N 1.040 120.886 119.914 -0.113 0.000 2.379 37 V HA -0.155 3.965 4.120 0.000 0.000 0.245 37 V C 2.093 178.173 176.094 -0.023 0.000 1.044 37 V CA 2.083 64.357 62.300 -0.043 0.000 1.036 37 V CB -0.597 31.215 31.823 -0.018 0.000 0.664 37 V HN 0.419 nan 8.190 nan 0.000 0.453 38 D N -0.047 120.327 120.400 -0.043 0.000 2.144 38 D HA -0.127 4.513 4.640 0.000 0.000 0.200 38 D C 1.918 178.155 176.300 -0.105 0.000 0.978 38 D CA 0.991 54.989 54.000 -0.003 0.000 0.833 38 D CB -0.234 40.626 40.800 0.100 0.000 0.961 38 D HN 0.322 nan 8.370 nan 0.000 0.470 39 L N 0.932 122.024 121.223 -0.218 0.000 2.027 39 L HA -0.025 4.315 4.340 0.000 0.000 0.206 39 L C 2.102 178.843 176.870 -0.215 0.000 1.074 39 L CA 1.722 56.403 54.840 -0.266 0.000 0.745 39 L CB -0.894 40.934 42.059 -0.385 0.000 0.898 39 L HN -0.026 nan 8.230 nan 0.000 0.433 40 A N -0.325 122.369 122.820 -0.210 0.000 1.908 40 A HA -0.176 4.144 4.320 0.000 0.000 0.218 40 A C 2.463 179.803 177.584 -0.407 0.000 1.181 40 A CA 2.086 53.937 52.037 -0.309 0.000 0.627 40 A CB -1.252 17.576 19.000 -0.287 0.000 0.818 40 A HN 0.599 nan 8.150 nan 0.000 0.445 41 A N -0.762 121.951 122.820 -0.178 0.000 1.902 41 A HA -0.154 4.166 4.320 0.000 0.000 0.217 41 A C 2.011 179.533 177.584 -0.103 0.000 1.181 41 A CA 1.696 53.704 52.037 -0.049 0.000 0.623 41 A CB -0.405 18.641 19.000 0.077 0.000 0.818 41 A HN 0.483 nan 8.150 nan 0.000 0.443 42 E N -0.143 120.006 120.200 -0.086 0.000 2.072 42 E HA -0.121 4.229 4.350 0.000 0.000 0.191 42 E C 2.085 178.680 176.600 -0.009 0.000 0.985 42 E CA 0.848 57.243 56.400 -0.009 0.000 0.801 42 E CB -0.296 29.409 29.700 0.009 0.000 0.750 42 E HN 0.553 nan 8.360 nan 0.000 0.452 43 I N 1.051 121.544 120.570 -0.129 0.000 2.226 43 I HA -0.222 3.948 4.170 0.000 0.000 0.245 43 I C 2.438 178.329 176.117 -0.376 0.000 1.100 43 I CA 1.083 62.295 61.300 -0.146 0.000 1.374 43 I CB -1.327 36.605 38.000 -0.113 0.000 1.057 43 I HN -0.049 nan 8.210 nan 0.000 0.413 44 A N 1.068 123.475 122.820 -0.688 0.000 1.933 44 A HA -0.220 4.100 4.320 0.000 0.000 0.218 44 A C 2.647 179.820 177.584 -0.685 0.000 1.175 44 A CA 2.532 53.770 52.037 -1.333 0.000 0.628 44 A CB -0.817 17.617 19.000 -0.944 0.000 0.814 44 A HN 0.438 nan 8.150 nan 0.000 0.444 45 K N -0.860 119.332 120.400 -0.347 0.000 2.057 45 K HA -0.173 4.147 4.320 0.000 0.000 0.206 45 K C 1.960 178.396 176.600 -0.273 0.000 1.050 45 K CA 1.691 57.828 56.287 -0.250 0.000 0.935 45 K CB -1.159 31.216 32.500 -0.209 0.000 0.715 45 K HN 0.783 nan 8.250 nan 0.000 0.439 46 H N -1.021 117.947 119.070 -0.171 0.000 2.428 46 H HA 0.025 4.581 4.556 0.000 0.000 0.296 46 H C 1.883 177.159 175.328 -0.086 0.000 1.062 46 H CA 1.489 57.475 56.048 -0.104 0.000 1.350 46 H CB 0.009 29.724 29.762 -0.078 0.000 1.403 46 H HN 0.533 nan 8.280 nan 0.000 0.533 47 C N -0.136 119.140 119.300 -0.039 0.000 2.791 47 C HA 0.282 4.742 4.460 0.000 0.000 0.270 47 C C 1.511 176.526 174.990 0.042 0.000 1.257 47 C CA 0.447 59.491 59.018 0.044 0.000 1.699 47 C CB -0.508 27.347 27.740 0.192 0.000 1.904 47 C HN 0.757 nan 8.230 nan 0.000 0.603 48 G N 2.007 110.749 108.800 -0.096 0.000 2.324 48 G HA2 -0.223 3.737 3.960 0.000 0.000 0.292 48 G HA3 -0.223 3.737 3.960 0.000 0.000 0.292 48 G C -0.389 174.563 174.900 0.088 0.000 1.079 48 G CA 0.554 45.635 45.100 -0.031 0.000 1.026 48 G HN 0.784 nan 8.290 nan 0.000 0.506 49 F N -1.923 118.059 119.950 0.053 0.000 2.613 49 F HA 0.895 5.422 4.527 0.000 0.000 0.314 49 F C -0.276 175.611 175.800 0.145 0.000 1.075 49 F CA -2.113 55.931 58.000 0.074 0.000 0.945 49 F CB 1.034 40.070 39.000 0.059 0.000 1.310 49 F HN 0.084 nan 8.300 nan 0.000 0.467 50 K N 1.316 121.986 120.400 0.450 0.000 2.118 50 K HA 0.686 5.006 4.320 0.000 0.000 0.267 50 K C -1.354 175.536 176.600 0.483 0.000 0.991 50 K CA -0.508 55.977 56.287 0.331 0.000 0.916 50 K CB 1.531 34.111 32.500 0.133 0.000 1.041 50 K HN 0.835 nan 8.250 nan 0.000 0.455 51 Y N -1.710 118.716 120.300 0.210 0.000 2.625 51 Y HA 0.672 5.222 4.550 0.000 0.000 0.338 51 Y C -0.796 175.164 175.900 0.100 0.000 1.123 51 Y CA -1.573 56.634 58.100 0.178 0.000 1.046 51 Y CB 1.542 40.176 38.460 0.290 0.000 1.299 51 Y HN 0.526 nan 8.280 nan 0.000 0.464 52 K N 2.622 123.101 120.400 0.132 0.000 2.463 52 K HA 0.569 4.889 4.320 0.000 0.000 0.255 52 K C -1.861 174.825 176.600 0.143 0.000 0.942 52 K CA -0.579 55.738 56.287 0.050 0.000 0.814 52 K CB 1.195 33.715 32.500 0.033 0.000 1.122 52 K HN 0.892 nan 8.250 nan 0.000 0.425 53 L N 4.027 125.336 121.223 0.143 0.000 2.319 53 L HA 0.303 4.643 4.340 0.000 0.000 0.280 53 L C 0.275 177.147 176.870 0.002 0.000 1.099 53 L CA -0.225 54.664 54.840 0.082 0.000 0.828 53 L CB 1.165 43.249 42.059 0.042 0.000 1.150 53 L HN 0.789 nan 8.230 nan 0.000 0.442 54 T N 0.786 115.309 114.554 -0.052 0.000 2.900 54 T HA 0.597 4.947 4.350 0.000 0.000 0.295 54 T C -0.471 174.161 174.700 -0.114 0.000 1.044 54 T CA -0.871 61.199 62.100 -0.051 0.000 0.995 54 T CB 1.893 70.754 68.868 -0.012 0.000 1.072 54 T HN 0.148 nan 8.240 nan 0.000 0.473 55 I N 3.066 123.579 120.570 -0.096 0.000 2.331 55 I HA 0.263 4.433 4.170 0.000 0.000 0.292 55 I C 0.990 177.067 176.117 -0.067 0.000 0.998 55 I CA -1.246 59.989 61.300 -0.108 0.000 1.267 55 I CB 1.145 39.099 38.000 -0.076 0.000 1.386 55 I HN 0.703 nan 8.210 nan 0.000 0.476 56 V N 7.794 127.657 119.914 -0.085 0.000 2.625 56 V HA -0.011 4.109 4.120 0.000 0.000 0.305 56 V C 1.672 177.743 176.094 -0.038 0.000 1.055 56 V CA 1.039 63.302 62.300 -0.062 0.000 1.209 56 V CB 0.794 32.563 31.823 -0.089 0.000 0.877 56 V HN 1.047 nan 8.190 nan 0.000 0.489 57 G N 5.261 114.051 108.800 -0.016 0.000 2.513 57 G HA2 -0.291 3.669 3.960 0.000 0.000 0.219 57 G HA3 -0.291 3.669 3.960 0.000 0.000 0.219 57 G C 0.896 175.796 174.900 -0.001 0.000 1.160 57 G CA 1.030 46.128 45.100 -0.003 0.000 0.767 57 G HN 1.041 nan 8.290 nan 0.000 0.571 58 D N -0.595 119.806 120.400 0.001 0.000 2.339 58 D HA 0.229 4.869 4.640 0.000 0.000 0.217 58 D C 1.676 177.975 176.300 -0.001 0.000 1.050 58 D CA 0.517 54.522 54.000 0.008 0.000 0.856 58 D CB -0.693 40.121 40.800 0.023 0.000 0.922 58 D HN 0.565 nan 8.370 nan 0.000 0.518 59 G N 0.368 109.151 108.800 -0.028 0.000 2.225 59 G HA2 -0.340 3.620 3.960 0.000 0.000 0.267 59 G HA3 -0.340 3.620 3.960 0.000 0.000 0.267 59 G C 0.029 174.885 174.900 -0.073 0.000 1.024 59 G CA 0.573 45.640 45.100 -0.056 0.000 0.784 59 G HN 0.500 nan 8.290 nan 0.000 0.507 60 K N -1.771 118.593 120.400 -0.060 0.000 2.221 60 K HA 0.608 4.928 4.320 0.000 0.000 0.243 60 K C 0.636 177.186 176.600 -0.084 0.000 0.968 60 K CA -1.084 55.195 56.287 -0.014 0.000 0.846 60 K CB 1.170 33.713 32.500 0.073 0.000 1.141 60 K HN 0.007 nan 8.250 nan 0.000 0.434 61 Y N 0.483 120.819 120.300 0.060 0.000 2.176 61 Y HA 0.080 4.630 4.550 0.000 0.000 0.291 61 Y C 1.112 177.069 175.900 0.095 0.000 1.122 61 Y CA 1.132 59.266 58.100 0.057 0.000 1.128 61 Y CB 0.512 39.003 38.460 0.053 0.000 1.005 61 Y HN 0.785 nan 8.280 nan 0.000 0.509 62 G N -0.716 108.260 108.800 0.292 0.000 2.380 62 G HA2 0.482 4.442 3.960 0.000 0.000 0.250 62 G HA3 0.482 4.442 3.960 0.000 0.000 0.250 62 G C -1.732 173.389 174.900 0.368 0.000 1.578 62 G CA -0.484 44.801 45.100 0.309 0.000 0.974 62 G HN 0.458 nan 8.290 nan 0.000 0.680 63 A N 2.282 125.295 122.820 0.321 0.000 2.606 63 A HA 0.947 5.267 4.320 0.000 0.000 0.293 63 A C -0.349 177.098 177.584 -0.228 0.000 1.082 63 A CA -0.718 51.387 52.037 0.112 0.000 0.685 63 A CB 1.847 20.870 19.000 0.038 0.000 1.284 63 A HN 1.120 nan 8.150 nan 0.000 0.408 64 R N 0.833 120.879 120.500 -0.757 0.000 2.540 64 R HA 0.373 4.713 4.340 0.000 0.000 0.287 64 R C -1.251 174.774 176.300 -0.458 0.000 0.980 64 R CA -0.506 54.997 56.100 -0.995 0.000 0.966 64 R CB 1.046 30.345 30.300 -1.668 0.000 1.106 64 R HN 0.806 nan 8.270 nan 0.000 0.480 65 D N 2.785 122.992 120.400 -0.322 0.000 2.249 65 D HA 0.130 4.770 4.640 0.000 0.000 0.246 65 D C 0.622 176.828 176.300 -0.156 0.000 1.114 65 D CA 0.054 53.948 54.000 -0.176 0.000 0.854 65 D CB 1.863 42.599 40.800 -0.106 0.000 1.132 65 D HN 0.673 nan 8.370 nan 0.000 0.461 66 A N 3.749 126.499 122.820 -0.118 0.000 1.908 66 A HA -0.206 4.114 4.320 0.000 0.000 0.218 66 A C 1.897 179.444 177.584 -0.061 0.000 1.181 66 A CA 2.581 54.566 52.037 -0.086 0.000 0.627 66 A CB -0.894 18.071 19.000 -0.059 0.000 0.818 66 A HN 0.744 nan 8.150 nan 0.000 0.445 67 D N -1.106 119.264 120.400 -0.050 0.000 2.084 67 D HA -0.088 4.552 4.640 0.000 0.000 0.199 67 D C 2.194 178.475 176.300 -0.033 0.000 0.981 67 D CA 2.554 56.534 54.000 -0.034 0.000 0.841 67 D CB -1.346 nan 40.800 nan 0.000 0.997 67 D HN 0.655 nan 8.370 nan 0.000 0.454 68 T N -3.769 110.763 114.554 -0.038 0.000 2.985 68 T HA 0.278 4.628 4.350 0.000 0.000 0.266 68 T C 1.946 176.630 174.700 -0.026 0.000 1.076 68 T CA 2.832 64.915 62.100 -0.028 0.000 1.135 68 T CB -0.261 68.590 68.868 -0.028 0.000 0.890 68 T HN 1.502 nan 8.240 nan 0.000 0.480 69 K N 0.216 120.580 120.400 -0.060 0.000 3.291 69 K HA -0.100 4.220 4.320 0.000 0.000 0.290 69 K C 0.156 176.730 176.600 -0.043 0.000 1.235 69 K CA 1.300 57.543 56.287 -0.074 0.000 0.848 69 K CB -2.970 nan 32.500 nan 0.000 1.295 69 K HN 0.780 nan 8.250 nan 0.000 0.497 70 I N -0.288 120.257 120.570 -0.041 0.000 2.359 70 I HA 0.567 4.737 4.170 0.000 0.000 0.294 70 I C 0.635 176.786 176.117 0.056 0.000 0.987 70 I CA -1.137 60.219 61.300 0.093 0.000 1.225 70 I CB 1.316 39.345 38.000 0.049 0.000 1.366 70 I HN 0.345 nan 8.210 nan 0.000 0.466 71 W N 5.877 127.331 121.300 0.258 0.000 2.315 71 W HA 0.227 4.887 4.660 0.000 0.000 0.316 71 W C 0.412 177.050 176.519 0.199 0.000 1.211 71 W CA -0.042 57.404 57.345 0.169 0.000 1.201 71 W CB 0.664 30.164 29.460 0.066 0.000 1.184 71 W HN 0.520 nan 8.180 nan 0.000 0.544 72 N N 1.456 120.359 118.700 0.339 0.000 2.813 72 N HA 0.796 5.537 4.740 0.000 0.000 0.320 72 N C 0.529 176.170 175.510 0.218 0.000 1.315 72 N CA -0.010 53.177 53.050 0.228 0.000 0.871 72 N CB 0.084 38.649 38.487 0.130 0.000 1.241 72 N HN 0.693 nan 8.380 nan 0.000 0.602 73 G N -0.768 108.113 108.800 0.135 0.000 2.641 73 G HA2 -0.310 3.650 3.960 0.000 0.000 0.254 73 G HA3 -0.310 3.650 3.960 0.000 0.000 0.254 73 G C 0.627 175.565 174.900 0.063 0.000 1.315 73 G CA 0.503 45.655 45.100 0.088 0.000 0.907 73 G HN 0.676 nan 8.290 nan 0.000 0.572 74 M N -0.612 118.998 119.600 0.015 0.000 2.159 74 M HA -0.099 4.381 4.480 0.000 0.000 0.263 74 M C 2.795 179.080 176.300 -0.024 0.000 1.063 74 M CA 1.980 57.268 55.300 -0.019 0.000 1.110 74 M CB -0.570 32.000 32.600 -0.049 0.000 1.374 74 M HN 0.377 nan 8.290 nan 0.000 0.411 75 V N 0.420 120.336 119.914 0.005 0.000 2.287 75 V HA -0.220 3.900 4.120 0.000 0.000 0.248 75 V C 2.599 178.620 176.094 -0.122 0.000 1.053 75 V CA 2.254 64.490 62.300 -0.108 0.000 1.027 75 V CB -1.671 30.098 31.823 -0.089 0.000 0.646 75 V HN 0.636 nan 8.190 nan 0.000 0.447 76 G N -0.602 108.244 108.800 0.076 0.000 2.422 76 G HA2 -0.220 3.740 3.960 0.000 0.000 0.218 76 G HA3 -0.220 3.740 3.960 0.000 0.000 0.218 76 G C 1.438 176.408 174.900 0.117 0.000 1.146 76 G CA 0.780 45.982 45.100 0.170 0.000 0.769 76 G HN 0.583 nan 8.290 nan 0.000 0.547 77 E N 0.092 120.332 120.200 0.067 0.000 2.153 77 E HA -0.058 4.293 4.350 0.000 0.000 0.194 77 E C 2.539 179.121 176.600 -0.031 0.000 0.988 77 E CA 0.546 56.973 56.400 0.044 0.000 0.811 77 E CB -0.150 29.555 29.700 0.008 0.000 0.746 77 E HN 0.437 nan 8.360 nan 0.000 0.466 78 L N 0.393 121.547 121.223 -0.115 0.000 2.068 78 L HA -0.117 4.223 4.340 0.000 0.000 0.204 78 L C 2.522 179.249 176.870 -0.239 0.000 1.076 78 L CA 0.513 55.249 54.840 -0.175 0.000 0.753 78 L CB -0.399 41.523 42.059 -0.229 0.000 0.910 78 L HN -0.009 nan 8.230 nan 0.000 0.439 79 V N -0.908 118.783 119.914 -0.371 0.000 2.392 79 V HA -0.298 3.822 4.120 0.000 0.000 0.249 79 V C 1.854 177.614 176.094 -0.557 0.000 1.059 79 V CA 1.799 63.762 62.300 -0.560 0.000 1.051 79 V CB -0.695 30.619 31.823 -0.849 0.000 0.658 79 V HN 0.370 nan 8.190 nan 0.000 0.455 80 Y N 0.184 120.463 120.300 -0.036 0.000 2.466 80 Y HA 0.466 5.016 4.550 0.000 0.000 0.272 80 Y C 1.853 177.737 175.900 -0.026 0.000 1.169 80 Y CA 0.022 58.113 58.100 -0.015 0.000 1.285 80 Y CB -0.267 38.198 38.460 0.009 0.000 1.078 80 Y HN 0.309 nan 8.280 nan 0.000 0.523 81 G N 0.282 109.092 108.800 0.018 0.000 2.160 81 G HA2 -0.288 3.672 3.960 0.000 0.000 0.244 81 G HA3 -0.288 3.672 3.960 0.000 0.000 0.244 81 G C 1.212 176.119 174.900 0.013 0.000 1.022 81 G CA 0.427 45.526 45.100 -0.001 0.000 0.741 81 G HN 0.223 nan 8.290 nan 0.000 0.508 82 K N -0.434 119.984 120.400 0.030 0.000 2.305 82 K HA 0.507 4.827 4.320 0.000 0.000 0.199 82 K C 1.258 177.854 176.600 -0.006 0.000 1.047 82 K CA 1.271 57.572 56.287 0.023 0.000 0.976 82 K CB 0.259 32.786 32.500 0.045 0.000 0.765 82 K HN 1.136 nan 8.250 nan 0.000 0.474 83 A N 0.711 123.515 122.820 -0.027 0.000 2.469 83 A HA 0.464 4.784 4.320 0.000 0.000 0.299 83 A C -0.396 177.143 177.584 -0.075 0.000 1.098 83 A CA -0.644 51.364 52.037 -0.047 0.000 0.737 83 A CB 1.231 20.201 19.000 -0.050 0.000 1.312 83 A HN -0.067 nan 8.150 nan 0.000 0.414 84 D N -0.168 120.177 120.400 -0.091 0.000 2.338 84 D HA 0.210 4.850 4.640 0.000 0.000 0.208 84 D C 0.056 176.268 176.300 -0.147 0.000 0.997 84 D CA 1.119 55.044 54.000 -0.126 0.000 0.880 84 D CB 0.793 41.500 40.800 -0.154 0.000 0.980 84 D HN 0.462 nan 8.370 nan 0.000 0.509 85 I N -0.254 120.238 120.570 -0.130 0.000 2.842 85 I HA 0.435 4.605 4.170 0.000 0.000 0.297 85 I C -2.029 174.033 176.117 -0.092 0.000 1.380 85 I CA -0.839 60.388 61.300 -0.123 0.000 1.018 85 I CB 2.176 40.096 38.000 -0.132 0.000 1.311 85 I HN -0.199 nan 8.210 nan 0.000 0.439 86 A N 7.813 130.582 122.820 -0.084 0.000 2.304 86 A HA 0.798 5.118 4.320 0.000 0.000 0.314 86 A C -1.071 176.501 177.584 -0.019 0.000 1.187 86 A CA -0.418 51.584 52.037 -0.060 0.000 0.810 86 A CB 0.654 19.614 19.000 -0.066 0.000 1.183 86 A HN 0.556 nan 8.150 nan 0.000 0.487 87 I N 2.538 123.089 120.570 -0.033 0.000 2.464 87 I HA 0.615 4.785 4.170 0.000 0.000 0.277 87 I C 0.221 176.317 176.117 -0.034 0.000 1.040 87 I CA 0.055 61.335 61.300 -0.033 0.000 1.153 87 I CB 1.224 39.171 38.000 -0.089 0.000 1.274 87 I HN 0.810 nan 8.210 nan 0.000 0.469 88 A N 7.547 130.383 122.820 0.026 0.000 2.511 88 A HA 0.697 5.017 4.320 0.000 0.000 0.293 88 A C -2.804 174.720 177.584 -0.101 0.000 1.098 88 A CA -0.860 51.149 52.037 -0.047 0.000 0.643 88 A CB 1.189 20.138 19.000 -0.085 0.000 1.302 88 A HN 0.349 nan 8.150 nan 0.000 0.446 89 P HA 0.289 nan 4.420 nan 0.000 0.226 89 P C -0.829 175.963 177.300 -0.847 0.000 1.783 89 P CA 0.179 62.484 63.100 -1.325 0.000 0.980 89 P CB -0.414 30.287 31.700 -1.664 0.000 1.967 90 L N 1.989 123.033 121.223 -0.298 0.000 2.257 90 L HA 0.327 4.667 4.340 0.000 0.000 0.290 90 L C 0.098 177.017 176.870 0.082 0.000 1.044 90 L CA 0.125 54.999 54.840 0.058 0.000 0.810 90 L CB 0.855 43.069 42.059 0.258 0.000 1.193 90 L HN -0.049 nan 8.230 nan 0.000 0.425 91 T N 6.368 120.958 114.554 0.060 0.000 2.870 91 T HA 0.339 4.689 4.350 0.000 0.000 0.300 91 T C 0.524 175.043 174.700 -0.302 0.000 0.989 91 T CA -0.009 62.076 62.100 -0.026 0.000 1.139 91 T CB 0.043 68.882 68.868 -0.049 0.000 0.920 91 T HN 0.406 nan 8.240 nan 0.000 0.537 92 I N 4.505 124.718 120.570 -0.594 0.000 2.505 92 I HA 0.193 4.363 4.170 0.000 0.000 0.287 92 I C 1.124 176.956 176.117 -0.475 0.000 1.104 92 I CA 0.064 60.732 61.300 -1.053 0.000 1.387 92 I CB 0.086 37.581 38.000 -0.843 0.000 1.404 92 I HN 0.722 nan 8.210 nan 0.000 0.528 93 T N 2.783 117.162 114.554 -0.293 0.000 2.906 93 T HA 0.333 4.683 4.350 0.000 0.000 0.295 93 T C 0.473 175.178 174.700 0.007 0.000 1.075 93 T CA -0.907 61.141 62.100 -0.085 0.000 1.005 93 T CB 1.802 70.671 68.868 0.000 0.000 1.136 93 T HN 0.366 nan 8.240 nan 0.000 0.498 94 L N 2.554 123.787 121.223 0.016 0.000 2.017 94 L HA -0.021 4.319 4.340 0.000 0.000 0.208 94 L C 2.677 179.603 176.870 0.093 0.000 1.073 94 L CA 2.589 57.455 54.840 0.044 0.000 0.745 94 L CB -1.004 41.070 42.059 0.025 0.000 0.894 94 L HN 0.790 nan 8.230 nan 0.000 0.432 95 V N -2.232 117.758 119.914 0.126 0.000 2.392 95 V HA -0.245 3.875 4.120 0.000 0.000 0.249 95 V C 2.575 178.823 176.094 0.256 0.000 1.059 95 V CA 2.003 64.435 62.300 0.219 0.000 1.051 95 V CB -1.068 30.914 31.823 0.265 0.000 0.658 95 V HN 0.491 nan 8.190 nan 0.000 0.455 96 R N 0.355 120.981 120.500 0.209 0.000 2.075 96 R HA -0.039 4.301 4.340 0.000 0.000 0.226 96 R C 2.440 178.776 176.300 0.060 0.000 1.114 96 R CA 1.472 57.621 56.100 0.082 0.000 0.972 96 R CB -0.339 30.139 30.300 0.296 0.000 0.869 96 R HN 0.640 nan 8.270 nan 0.000 0.437 97 E N 1.071 121.403 120.200 0.219 0.000 2.333 97 E HA -0.175 4.175 4.350 0.000 0.000 0.198 97 E C 1.209 177.829 176.600 0.034 0.000 1.007 97 E CA 0.974 57.482 56.400 0.181 0.000 0.845 97 E CB 0.195 30.015 29.700 0.201 0.000 0.766 97 E HN 0.326 nan 8.360 nan 0.000 0.507 98 E N -0.818 119.395 120.200 0.022 0.000 2.216 98 E HA -0.106 4.244 4.350 0.000 0.000 0.192 98 E C 1.823 178.387 176.600 -0.060 0.000 0.988 98 E CA 1.173 57.577 56.400 0.007 0.000 0.834 98 E CB 0.460 30.198 29.700 0.063 0.000 0.772 98 E HN 0.353 nan 8.360 nan 0.000 0.479 99 V N -1.469 118.340 119.914 -0.175 0.000 3.570 99 V HA 0.264 4.384 4.120 0.000 0.000 0.257 99 V C 0.784 176.665 176.094 -0.356 0.000 1.272 99 V CA -0.233 61.887 62.300 -0.300 0.000 1.079 99 V CB -0.207 31.286 31.823 -0.549 0.000 0.829 99 V HN 0.102 nan 8.190 nan 0.000 0.454 100 I N -2.607 117.744 120.570 -0.366 0.000 3.145 100 I HA 0.741 4.911 4.170 0.000 0.000 0.313 100 I C -1.530 174.381 176.117 -0.343 0.000 1.122 100 I CA -0.851 60.212 61.300 -0.395 0.000 0.987 100 I CB 2.148 39.824 38.000 -0.541 0.000 1.236 100 I HN -0.190 nan 8.210 nan 0.000 0.453 101 D N 1.899 122.098 120.400 -0.335 0.000 2.163 101 D HA 0.553 5.193 4.640 0.000 0.000 0.248 101 D C -1.288 174.824 176.300 -0.313 0.000 1.035 101 D CA 0.257 54.126 54.000 -0.218 0.000 0.872 101 D CB 1.849 42.574 40.800 -0.126 0.000 1.183 101 D HN 0.279 nan 8.370 nan 0.000 0.445 102 F N 0.492 120.422 119.950 -0.033 0.000 2.508 102 F HA 0.268 4.795 4.527 0.000 0.000 0.325 102 F C 1.072 176.878 175.800 0.010 0.000 1.090 102 F CA -0.787 57.209 58.000 -0.008 0.000 0.945 102 F CB 1.519 40.513 39.000 -0.011 0.000 1.156 102 F HN 0.138 nan 8.300 nan 0.000 0.463 103 S N 2.130 117.989 115.700 0.266 0.000 2.655 103 S HA 0.426 4.896 4.470 0.000 0.000 0.265 103 S C -0.065 174.630 174.600 0.159 0.000 1.240 103 S CA -1.045 57.259 58.200 0.174 0.000 0.986 103 S CB 0.673 63.980 63.200 0.178 0.000 0.985 103 S HN 0.380 nan 8.310 nan 0.000 0.562 104 K N 1.876 122.339 120.400 0.105 0.000 2.397 104 K HA 0.234 4.554 4.320 0.000 0.000 0.265 104 K C -2.271 174.373 176.600 0.074 0.000 0.982 104 K CA -1.619 54.705 56.287 0.062 0.000 0.931 104 K CB -0.439 32.089 32.500 0.046 0.000 0.943 104 K HN 0.546 nan 8.250 nan 0.000 0.501 105 P HA -0.013 nan 4.420 nan 0.000 0.268 105 P C 0.128 177.450 177.300 0.037 0.000 1.205 105 P CA 0.104 63.165 63.100 -0.065 0.000 0.771 105 P CB 0.167 31.765 31.700 -0.171 0.000 0.858 106 F N 0.596 120.600 119.950 0.090 0.000 2.721 106 F HA 0.533 5.060 4.527 0.000 0.000 0.301 106 F C 0.502 176.382 175.800 0.133 0.000 1.096 106 F CA -0.462 57.614 58.000 0.126 0.000 1.308 106 F CB 0.210 39.322 39.000 0.186 0.000 1.086 106 F HN 0.109 nan 8.300 nan 0.000 0.587 107 M N 0.478 119.949 119.600 -0.215 0.000 2.414 107 M HA 0.465 4.945 4.480 0.000 0.000 0.287 107 M C -1.585 174.486 176.300 -0.382 0.000 1.181 107 M CA -0.295 54.889 55.300 -0.194 0.000 0.933 107 M CB 2.154 34.689 32.600 -0.108 0.000 1.732 107 M HN -0.108 nan 8.290 nan 0.000 0.486 108 S N 5.126 120.647 115.700 -0.299 0.000 2.509 108 S HA 0.902 5.372 4.470 0.000 0.000 0.297 108 S C -1.007 173.377 174.600 -0.360 0.000 1.118 108 S CA -0.799 57.209 58.200 -0.321 0.000 1.074 108 S CB 1.439 64.517 63.200 -0.204 0.000 1.038 108 S HN 0.578 nan 8.310 nan 0.000 0.498 109 L N -0.397 120.586 121.223 -0.400 0.000 2.963 109 L HA 1.030 5.370 4.340 0.000 0.000 0.273 109 L C -0.426 176.258 176.870 -0.311 0.000 1.078 109 L CA -0.811 53.817 54.840 -0.352 0.000 0.970 109 L CB 0.865 42.655 42.059 -0.450 0.000 1.564 109 L HN 0.790 nan 8.230 nan 0.000 0.381 110 G N -0.303 108.337 108.800 -0.266 0.000 2.677 110 G HA2 0.601 4.561 3.960 0.000 0.000 0.291 110 G HA3 0.601 4.561 3.960 0.000 0.000 0.291 110 G C -1.349 173.390 174.900 -0.269 0.000 1.435 110 G CA -0.809 44.122 45.100 -0.280 0.000 0.826 110 G HN 0.624 nan 8.290 nan 0.000 0.491 111 I N 1.480 121.830 120.570 -0.367 0.000 2.692 111 I HA 0.349 4.519 4.170 0.000 0.000 0.284 111 I C 0.918 176.906 176.117 -0.214 0.000 1.159 111 I CA 0.389 61.493 61.300 -0.325 0.000 1.423 111 I CB 1.189 38.869 38.000 -0.532 0.000 1.380 111 I HN 0.626 nan 8.210 nan 0.000 0.580 112 S N 5.992 121.617 115.700 -0.124 0.000 2.685 112 S HA 0.715 5.186 4.470 0.000 0.000 0.282 112 S C -0.809 173.769 174.600 -0.036 0.000 1.159 112 S CA -0.975 57.187 58.200 -0.064 0.000 0.833 112 S CB 1.693 64.873 63.200 -0.034 0.000 1.151 112 S HN 0.391 nan 8.310 nan 0.000 0.485 113 I N 1.494 122.057 120.570 -0.012 0.000 2.404 113 I HA 0.436 4.606 4.170 0.000 0.000 0.293 113 I C -0.343 175.788 176.117 0.024 0.000 0.992 113 I CA -0.523 60.773 61.300 -0.007 0.000 1.149 113 I CB 1.756 39.746 38.000 -0.017 0.000 1.315 113 I HN 0.652 nan 8.210 nan 0.000 0.446 114 M N 8.488 128.120 119.600 0.052 0.000 2.227 114 M HA 0.642 5.122 4.480 0.000 0.000 0.335 114 M C -1.209 175.143 176.300 0.087 0.000 1.053 114 M CA -0.515 54.844 55.300 0.099 0.000 0.973 114 M CB 1.365 34.076 32.600 0.184 0.000 1.623 114 M HN 0.637 nan 8.290 nan 0.000 0.434 115 I N 1.013 121.624 120.570 0.069 0.000 3.002 115 I HA 0.663 4.833 4.170 0.000 0.000 0.310 115 I C -1.080 175.077 176.117 0.067 0.000 1.087 115 I CA -1.217 60.118 61.300 0.058 0.000 1.017 115 I CB 1.823 39.842 38.000 0.031 0.000 1.226 115 I HN 0.593 nan 8.210 nan 0.000 0.443 116 K N 2.891 123.331 120.400 0.066 0.000 2.298 116 K HA 0.267 4.587 4.320 0.000 0.000 0.280 116 K C -0.514 176.112 176.600 0.044 0.000 1.032 116 K CA -0.071 56.252 56.287 0.060 0.000 0.958 116 K CB 0.720 33.258 32.500 0.064 0.000 0.978 116 K HN 0.562 nan 8.250 nan 0.000 0.472 117 K N 2.423 122.846 120.400 0.038 0.000 2.511 117 K HA 0.041 4.361 4.320 0.000 0.000 0.280 117 K C 0.766 177.382 176.600 0.026 0.000 1.008 117 K CA 1.310 57.615 56.287 0.030 0.000 1.050 117 K CB 0.119 32.635 32.500 0.027 0.000 0.889 117 K HN 0.929 nan 8.250 nan 0.000 0.484 118 G N 2.140 110.953 108.800 0.022 0.000 2.213 118 G HA2 -0.241 3.719 3.960 0.000 0.000 0.226 118 G HA3 -0.241 3.719 3.960 0.000 0.000 0.226 118 G C 0.216 175.126 174.900 0.017 0.000 0.992 118 G CA -0.068 45.043 45.100 0.018 0.000 0.632 118 G HN 0.581 nan 8.290 nan 0.000 0.511 119 T N 3.331 117.897 114.554 0.020 0.000 2.888 119 T HA 0.432 4.782 4.350 0.000 0.000 0.301 119 T C -1.847 172.858 174.700 0.007 0.000 1.001 119 T CA 0.110 62.220 62.100 0.017 0.000 1.147 119 T CB 1.361 70.242 68.868 0.021 0.000 0.931 119 T HN 0.098 nan 8.240 nan 0.000 0.541 120 P HA 0.275 nan 4.420 nan 0.000 0.232 120 P C -0.793 176.500 177.300 -0.012 0.000 1.738 120 P CA 0.072 63.170 63.100 -0.003 0.000 0.948 120 P CB -0.253 31.446 31.700 -0.002 0.000 1.943 121 I N 0.609 121.170 120.570 -0.014 0.000 2.569 121 I HA 0.308 4.478 4.170 0.000 0.000 0.290 121 I C 0.933 177.038 176.117 -0.020 0.000 1.088 121 I CA -0.645 60.638 61.300 -0.028 0.000 1.047 121 I CB 2.042 40.014 38.000 -0.046 0.000 1.237 121 I HN 0.024 nan 8.210 nan 0.000 0.421 122 E N 3.359 123.546 120.200 -0.022 0.000 2.639 122 E HA 0.400 4.750 4.350 0.000 0.000 0.225 122 E C 0.318 176.912 176.600 -0.010 0.000 0.921 122 E CA 0.587 56.980 56.400 -0.011 0.000 1.184 122 E CB 0.834 30.529 29.700 -0.007 0.000 1.160 122 E HN 0.728 nan 8.360 nan 0.000 0.547 123 S N -3.020 112.668 115.700 -0.019 0.000 2.636 123 S HA 0.685 5.155 4.470 0.000 0.000 0.268 123 S C 1.306 175.897 174.600 -0.015 0.000 1.159 123 S CA 0.135 58.333 58.200 -0.003 0.000 0.815 123 S CB 1.008 64.212 63.200 0.006 0.000 1.130 123 S HN 0.927 nan 8.310 nan 0.000 0.471 124 A N 0.648 123.495 122.820 0.044 0.000 1.933 124 A HA 0.196 4.516 4.320 0.000 0.000 0.218 124 A C 2.269 179.861 177.584 0.014 0.000 1.175 124 A CA 2.264 54.344 52.037 0.072 0.000 0.628 124 A CB -1.963 17.241 19.000 0.338 0.000 0.814 124 A HN 1.418 nan 8.150 nan 0.000 0.444 125 E N 0.435 120.643 120.200 0.014 0.000 2.085 125 E HA -0.288 4.062 4.350 0.000 0.000 0.194 125 E C 1.623 178.198 176.600 -0.041 0.000 0.994 125 E CA 1.732 58.121 56.400 -0.018 0.000 0.801 125 E CB -0.944 28.742 29.700 -0.024 0.000 0.743 125 E HN 0.659 nan 8.360 nan 0.000 0.453 126 D N 0.228 120.598 120.400 -0.051 0.000 2.104 126 D HA -0.090 4.550 4.640 0.000 0.000 0.194 126 D C 2.124 178.360 176.300 -0.108 0.000 0.994 126 D CA 1.111 55.073 54.000 -0.064 0.000 0.830 126 D CB -0.328 40.438 40.800 -0.057 0.000 0.959 126 D HN 0.436 nan 8.370 nan 0.000 0.452 127 L N 0.913 122.021 121.223 -0.191 0.000 2.042 127 L HA -0.183 4.157 4.340 0.000 0.000 0.210 127 L C 2.500 179.207 176.870 -0.272 0.000 1.076 127 L CA 1.500 56.119 54.840 -0.369 0.000 0.749 127 L CB -0.589 40.991 42.059 -0.799 0.000 0.893 127 L HN 0.091 nan 8.230 nan 0.000 0.432 128 S N -0.782 114.820 115.700 -0.163 0.000 2.474 128 S HA -0.145 4.325 4.470 0.000 0.000 0.235 128 S C 1.672 176.270 174.600 -0.005 0.000 0.997 128 S CA 0.737 58.928 58.200 -0.015 0.000 0.949 128 S CB -0.212 63.014 63.200 0.044 0.000 0.766 128 S HN 0.395 nan 8.310 nan 0.000 0.517 129 K N 0.745 121.126 120.400 -0.031 0.000 2.387 129 K HA 0.169 4.489 4.320 0.000 0.000 0.198 129 K C 0.161 176.746 176.600 -0.025 0.000 1.022 129 K CA -0.039 56.236 56.287 -0.020 0.000 1.128 129 K CB 0.317 32.804 32.500 -0.021 0.000 0.853 129 K HN 0.693 nan 8.250 nan 0.000 0.523 130 Q N -2.197 117.580 119.800 -0.037 0.000 2.544 130 Q HA 0.362 4.702 4.340 0.000 0.000 0.291 130 Q C 0.047 176.012 176.000 -0.059 0.000 1.068 130 Q CA -0.810 54.971 55.803 -0.037 0.000 0.785 130 Q CB 1.352 30.070 28.738 -0.035 0.000 1.481 130 Q HN -0.165 nan 8.270 nan 0.000 0.430 131 T N -1.477 113.047 114.554 -0.051 0.000 2.986 131 T HA 0.193 4.543 4.350 0.000 0.000 0.264 131 T C 1.363 176.041 174.700 -0.036 0.000 0.964 131 T CA 0.500 62.556 62.100 -0.073 0.000 0.895 131 T CB 0.324 69.172 68.868 -0.033 0.000 1.163 131 T HN 0.655 nan 8.240 nan 0.000 0.517 132 E N 1.632 121.823 120.200 -0.014 0.000 2.106 132 E HA 0.105 4.455 4.350 0.000 0.000 0.192 132 E C 0.827 177.440 176.600 0.021 0.000 0.984 132 E CA 0.728 57.132 56.400 0.006 0.000 0.806 132 E CB -0.500 29.204 29.700 0.007 0.000 0.750 132 E HN 0.643 nan 8.360 nan 0.000 0.458 133 I N 0.781 121.363 120.570 0.020 0.000 2.321 133 I HA 0.545 4.715 4.170 0.000 0.000 0.291 133 I C 0.382 176.548 176.117 0.082 0.000 0.998 133 I CA -0.938 60.394 61.300 0.053 0.000 1.227 133 I CB 1.633 39.656 38.000 0.037 0.000 1.368 133 I HN 0.334 nan 8.210 nan 0.000 0.466 134 A N 6.954 129.842 122.820 0.114 0.000 2.271 134 A HA 0.767 5.087 4.320 0.000 0.000 0.288 134 A C -0.993 176.645 177.584 0.091 0.000 1.094 134 A CA -0.100 52.005 52.037 0.114 0.000 0.828 134 A CB 0.590 19.731 19.000 0.235 0.000 1.091 134 A HN 0.705 nan 8.150 nan 0.000 0.493 135 Y N -2.380 117.917 120.300 -0.006 0.000 2.552 135 Y HA 0.739 5.289 4.550 0.000 0.000 0.337 135 Y C -0.036 175.816 175.900 -0.081 0.000 1.094 135 Y CA -0.584 57.353 58.100 -0.272 0.000 1.028 135 Y CB 0.701 39.031 38.460 -0.217 0.000 1.321 135 Y HN 1.100 nan 8.280 nan 0.000 0.456 136 G N 0.033 108.839 108.800 0.009 0.000 2.749 136 G HA2 0.685 4.645 3.960 0.000 0.000 0.300 136 G HA3 0.685 4.645 3.960 0.000 0.000 0.300 136 G C -1.237 173.830 174.900 0.277 0.000 1.352 136 G CA -0.412 44.747 45.100 0.098 0.000 0.789 136 G HN 1.247 nan 8.290 nan 0.000 0.509 137 T N -2.735 112.084 114.554 0.442 0.000 2.778 137 T HA 0.637 4.987 4.350 0.000 0.000 0.293 137 T C -0.834 174.234 174.700 0.614 0.000 1.144 137 T CA -0.618 61.726 62.100 0.406 0.000 1.010 137 T CB 1.420 70.517 68.868 0.383 0.000 1.325 137 T HN 0.967 nan 8.240 nan 0.000 0.515 138 L N 1.584 123.071 121.223 0.439 0.000 2.456 138 L HA 0.331 4.671 4.340 0.000 0.000 0.272 138 L C 1.210 178.273 176.870 0.323 0.000 1.189 138 L CA 0.430 55.515 54.840 0.409 0.000 0.846 138 L CB 0.435 42.671 42.059 0.294 0.000 1.111 138 L HN 0.921 nan 8.230 nan 0.000 0.475 139 D N 0.609 121.175 120.400 0.276 0.000 2.348 139 D HA -0.027 4.613 4.640 0.000 0.000 0.216 139 D C -0.011 176.320 176.300 0.053 0.000 0.970 139 D CA 0.968 55.052 54.000 0.140 0.000 0.889 139 D CB 0.352 41.248 40.800 0.159 0.000 0.912 139 D HN 0.528 nan 8.370 nan 0.000 0.524 140 S N -0.628 115.138 115.700 0.109 0.000 2.612 140 S HA 0.569 5.039 4.470 0.000 0.000 0.203 140 S C -0.035 174.643 174.600 0.131 0.000 0.965 140 S CA -0.460 57.795 58.200 0.092 0.000 1.157 140 S CB 1.188 64.448 63.200 0.100 0.000 1.526 140 S HN 0.285 nan 8.310 nan 0.000 0.423 141 G N 1.292 110.151 108.800 0.099 0.000 3.021 141 G HA2 0.537 4.497 3.960 0.000 0.000 0.290 141 G HA3 0.537 4.497 3.960 0.000 0.000 0.290 141 G C 0.704 175.629 174.900 0.041 0.000 1.291 141 G CA 0.004 45.150 45.100 0.077 0.000 0.834 141 G HN 0.301 nan 8.290 nan 0.000 0.564 142 S N -1.079 114.623 115.700 0.002 0.000 2.423 142 S HA -0.068 4.402 4.470 0.000 0.000 0.231 142 S C 1.990 176.594 174.600 0.007 0.000 1.014 142 S CA 2.150 60.348 58.200 -0.004 0.000 0.965 142 S CB -0.436 62.738 63.200 -0.043 0.000 0.785 142 S HN 0.438 nan 8.310 nan 0.000 0.495 143 T N 2.162 116.724 114.554 0.012 0.000 2.737 143 T HA 0.005 4.355 4.350 0.000 0.000 0.265 143 T C 1.749 176.596 174.700 0.244 0.000 1.038 143 T CA 1.450 63.597 62.100 0.078 0.000 1.144 143 T CB -0.256 68.651 68.868 0.064 0.000 0.866 143 T HN 0.512 nan 8.240 nan 0.000 0.434 144 K N 0.742 121.260 120.400 0.196 0.000 2.057 144 K HA -0.157 4.163 4.320 0.000 0.000 0.207 144 K C 2.348 178.944 176.600 -0.006 0.000 1.049 144 K CA 1.412 57.818 56.287 0.198 0.000 0.931 144 K CB -0.052 32.488 32.500 0.066 0.000 0.714 144 K HN 0.117 nan 8.250 nan 0.000 0.440 145 E N 0.274 120.448 120.200 -0.043 0.000 2.110 145 E HA -0.205 4.145 4.350 0.000 0.000 0.193 145 E C 1.620 178.114 176.600 -0.176 0.000 0.988 145 E CA 1.233 57.551 56.400 -0.137 0.000 0.804 145 E CB -0.371 29.294 29.700 -0.059 0.000 0.745 145 E HN 0.363 nan 8.360 nan 0.000 0.458 146 F N -0.333 119.476 119.950 -0.235 0.000 2.095 146 F HA -0.182 4.345 4.527 0.000 0.000 0.298 146 F C 1.672 177.210 175.800 -0.437 0.000 1.104 146 F CA 1.576 59.363 58.000 -0.356 0.000 1.232 146 F CB -0.416 38.299 39.000 -0.475 0.000 0.987 146 F HN 0.056 nan 8.300 nan 0.000 0.475 147 F N 0.410 120.214 119.950 -0.243 0.000 2.259 147 F HA -0.019 4.508 4.527 0.000 0.000 0.298 147 F C 2.627 177.995 175.800 -0.720 0.000 1.088 147 F CA 1.501 59.333 58.000 -0.280 0.000 1.358 147 F CB -0.755 38.360 39.000 0.191 0.000 1.040 147 F HN -0.105 nan 8.300 nan 0.000 0.505 148 R N 0.378 120.228 120.500 -1.084 0.000 2.115 148 R HA -0.059 4.281 4.340 0.000 0.000 0.230 148 R C 1.737 177.611 176.300 -0.711 0.000 1.111 148 R CA 1.182 56.316 56.100 -1.610 0.000 0.976 148 R CB 0.043 29.593 30.300 -1.251 0.000 0.870 148 R HN -0.035 nan 8.270 nan 0.000 0.445 149 R N 0.090 120.292 120.500 -0.497 0.000 2.334 149 R HA 0.159 4.499 4.340 0.000 0.000 0.216 149 R C 0.382 176.504 176.300 -0.297 0.000 0.905 149 R CA 0.085 55.995 56.100 -0.317 0.000 1.064 149 R CB 0.173 30.322 30.300 -0.251 0.000 1.046 149 R HN 0.043 nan 8.270 nan 0.000 0.508 150 S N 1.104 116.568 115.700 -0.392 0.000 2.549 150 S HA 0.036 4.506 4.470 0.000 0.000 0.283 150 S C 0.851 175.388 174.600 -0.105 0.000 1.320 150 S CA -0.011 57.997 58.200 -0.320 0.000 1.058 150 S CB 0.781 63.731 63.200 -0.417 0.000 0.882 150 S HN 0.042 nan 8.310 nan 0.000 0.498 151 K N 3.850 124.208 120.400 -0.071 0.000 2.373 151 K HA 0.337 4.657 4.320 0.000 0.000 0.202 151 K C 0.214 176.806 176.600 -0.014 0.000 1.025 151 K CA -0.186 56.087 56.287 -0.024 0.000 1.115 151 K CB -0.150 32.332 32.500 -0.029 0.000 0.858 151 K HN 0.732 nan 8.250 nan 0.000 0.525 152 I N 1.492 122.055 120.570 -0.012 0.000 2.452 152 I HA 0.126 4.296 4.170 0.000 0.000 0.287 152 I C 1.872 177.935 176.117 -0.090 0.000 1.079 152 I CA -0.239 61.014 61.300 -0.077 0.000 1.387 152 I CB 1.178 39.089 38.000 -0.149 0.000 1.404 152 I HN 0.190 nan 8.210 nan 0.000 0.522 153 A N 6.565 129.331 122.820 -0.089 0.000 1.906 153 A HA -0.216 4.104 4.320 0.000 0.000 0.222 153 A C 2.177 179.736 177.584 -0.042 0.000 1.282 153 A CA 2.478 54.485 52.037 -0.051 0.000 0.675 153 A CB -0.910 18.055 19.000 -0.058 0.000 0.838 153 A HN 0.615 nan 8.150 nan 0.000 0.469 154 V N -1.103 118.714 119.914 -0.161 0.000 2.287 154 V HA -0.255 3.865 4.120 0.000 0.000 0.248 154 V C 2.395 178.564 176.094 0.123 0.000 1.053 154 V CA 2.305 64.541 62.300 -0.107 0.000 1.027 154 V CB -1.034 30.629 31.823 -0.266 0.000 0.646 154 V HN 0.563 nan 8.190 nan 0.000 0.447 155 F N 0.592 120.662 119.950 0.200 0.000 2.234 155 F HA -0.093 4.434 4.527 0.000 0.000 0.299 155 F C 2.204 178.221 175.800 0.362 0.000 1.087 155 F CA 1.302 59.506 58.000 0.340 0.000 1.340 155 F CB -1.130 37.953 39.000 0.138 0.000 1.031 155 F HN 0.302 nan 8.300 nan 0.000 0.500 156 D N 0.208 120.827 120.400 0.365 0.000 2.117 156 D HA -0.178 4.462 4.640 0.000 0.000 0.198 156 D C 2.267 178.771 176.300 0.339 0.000 0.982 156 D CA 1.199 55.393 54.000 0.323 0.000 0.828 156 D CB -0.029 40.881 40.800 0.183 0.000 0.967 156 D HN 0.160 nan 8.370 nan 0.000 0.464 157 K N -0.448 120.111 120.400 0.265 0.000 2.057 157 K HA -0.143 4.177 4.320 0.000 0.000 0.207 157 K C 2.129 178.918 176.600 0.315 0.000 1.049 157 K CA 1.109 57.534 56.287 0.230 0.000 0.931 157 K CB -0.060 32.536 32.500 0.159 0.000 0.714 157 K HN 0.200 nan 8.250 nan 0.000 0.440 158 M N -0.370 119.477 119.600 0.412 0.000 2.117 158 M HA -0.207 4.273 4.480 0.000 0.000 0.262 158 M C 2.091 178.675 176.300 0.474 0.000 1.065 158 M CA 1.632 57.240 55.300 0.513 0.000 1.114 158 M CB -0.458 32.455 32.600 0.522 0.000 1.361 158 M HN 0.428 nan 8.290 nan 0.000 0.408 159 W N 1.005 122.491 121.300 0.311 0.000 2.388 159 W HA -0.173 4.487 4.660 0.000 0.000 0.294 159 W C 1.646 178.262 176.519 0.163 0.000 1.212 159 W CA 1.648 59.137 57.345 0.240 0.000 1.271 159 W CB -0.287 29.340 29.460 0.278 0.000 1.126 159 W HN 0.164 nan 8.180 nan 0.000 0.535 160 T N 0.451 115.056 114.554 0.085 0.000 2.720 160 T HA -0.312 4.039 4.350 0.000 0.000 0.268 160 T C 1.324 175.941 174.700 -0.138 0.000 1.037 160 T CA 2.059 64.117 62.100 -0.070 0.000 1.144 160 T CB -0.839 68.073 68.868 0.074 0.000 0.864 160 T HN 0.396 nan 8.240 nan 0.000 0.444 161 Y N 1.505 121.736 120.300 -0.114 0.000 2.133 161 Y HA -0.016 4.534 4.550 0.000 0.000 0.287 161 Y C 2.254 177.973 175.900 -0.301 0.000 1.134 161 Y CA 1.226 59.224 58.100 -0.170 0.000 1.133 161 Y CB -0.462 37.925 38.460 -0.122 0.000 0.987 161 Y HN 0.092 nan 8.280 nan 0.000 0.502 162 M N 0.325 119.503 119.600 -0.704 0.000 2.159 162 M HA -0.193 4.287 4.480 0.000 0.000 0.263 162 M C 2.435 178.332 176.300 -0.672 0.000 1.063 162 M CA 2.139 56.931 55.300 -0.846 0.000 1.110 162 M CB -0.355 32.024 32.600 -0.368 0.000 1.374 162 M HN 0.334 nan 8.290 nan 0.000 0.411 163 R N 0.122 120.155 120.500 -0.779 0.000 2.159 163 R HA -0.049 4.291 4.340 0.000 0.000 0.237 163 R C 1.526 177.603 176.300 -0.371 0.000 1.131 163 R CA 1.695 57.367 56.100 -0.712 0.000 0.982 163 R CB -1.990 27.647 30.300 -1.104 0.000 0.868 163 R HN 0.668 nan 8.270 nan 0.000 0.453 164 S N -1.410 114.051 115.700 -0.398 0.000 2.730 164 S HA 0.588 5.058 4.470 0.000 0.000 0.244 164 S C 0.602 175.020 174.600 -0.303 0.000 1.022 164 S CA -0.182 57.855 58.200 -0.272 0.000 1.014 164 S CB 0.522 63.601 63.200 -0.201 0.000 0.963 164 S HN 0.808 nan 8.310 nan 0.000 0.540 165 A N 1.936 124.466 122.820 -0.483 0.000 2.425 165 A HA 0.569 4.889 4.320 0.000 0.000 0.249 165 A C 0.184 177.603 177.584 -0.275 0.000 1.084 165 A CA 0.029 51.779 52.037 -0.478 0.000 0.781 165 A CB 0.251 18.737 19.000 -0.855 0.000 1.019 165 A HN 0.408 nan 8.150 nan 0.000 0.490 166 E N 2.360 122.457 120.200 -0.172 0.000 2.256 166 E HA 0.448 4.798 4.350 0.000 0.000 0.268 166 E C -2.229 174.325 176.600 -0.077 0.000 0.877 166 E CA -1.347 54.988 56.400 -0.109 0.000 0.757 166 E CB 1.391 31.045 29.700 -0.078 0.000 1.183 166 E HN 0.737 nan 8.360 nan 0.000 0.418 167 P HA 0.091 nan 4.420 nan 0.000 0.273 167 P C 0.087 177.322 177.300 -0.108 0.000 1.250 167 P CA -0.455 62.602 63.100 -0.073 0.000 0.793 167 P CB 0.643 32.307 31.700 -0.059 0.000 1.011 168 S N -0.434 115.215 115.700 -0.086 0.000 2.558 168 S HA 0.004 4.474 4.470 0.000 0.000 0.293 168 S C 1.198 175.690 174.600 -0.180 0.000 1.292 168 S CA -0.248 57.890 58.200 -0.103 0.000 1.063 168 S CB -0.219 63.001 63.200 0.033 0.000 0.831 168 S HN 0.341 nan 8.310 nan 0.000 0.499 169 V N 3.459 123.129 119.914 -0.406 0.000 3.649 169 V HA 0.401 4.521 4.120 0.000 0.000 0.275 169 V C 0.160 176.092 176.094 -0.269 0.000 1.281 169 V CA -0.086 62.020 62.300 -0.323 0.000 1.143 169 V CB -1.171 30.396 31.823 -0.426 0.000 0.892 169 V HN 0.613 nan 8.190 nan 0.000 0.441 170 F N 1.654 121.671 119.950 0.112 0.000 2.379 170 F HA 0.711 5.238 4.527 0.000 0.000 0.332 170 F C 0.304 176.181 175.800 0.128 0.000 1.096 170 F CA -0.894 57.205 58.000 0.166 0.000 1.105 170 F CB 1.474 40.556 39.000 0.136 0.000 1.189 170 F HN 0.026 nan 8.300 nan 0.000 0.515 171 V N 0.326 120.456 119.914 0.360 0.000 2.960 171 V HA 0.586 4.706 4.120 0.000 0.000 0.315 171 V C 0.581 176.798 176.094 0.204 0.000 1.087 171 V CA -1.141 61.277 62.300 0.197 0.000 0.982 171 V CB 2.052 33.928 31.823 0.088 0.000 1.039 171 V HN 0.770 nan 8.190 nan 0.000 0.437 172 R N 0.831 121.410 120.500 0.132 0.000 2.090 172 R HA 0.163 4.503 4.340 0.000 0.000 0.228 172 R C 0.722 177.108 176.300 0.144 0.000 1.110 172 R CA 1.489 57.664 56.100 0.125 0.000 0.973 172 R CB -0.083 30.265 30.300 0.080 0.000 0.869 172 R HN 0.995 nan 8.270 nan 0.000 0.440 173 T N -4.959 109.676 114.554 0.134 0.000 2.864 173 T HA 0.222 4.572 4.350 0.000 0.000 0.299 173 T C 0.772 175.571 174.700 0.165 0.000 1.166 173 T CA -0.865 61.329 62.100 0.157 0.000 1.007 173 T CB 1.987 70.919 68.868 0.106 0.000 1.219 173 T HN -0.194 nan 8.240 nan 0.000 0.506 174 T N 1.226 115.914 114.554 0.223 0.000 2.746 174 T HA -0.042 4.308 4.350 0.000 0.000 0.267 174 T C 2.391 177.156 174.700 0.109 0.000 1.039 174 T CA 1.728 63.981 62.100 0.255 0.000 1.142 174 T CB -0.854 68.195 68.868 0.303 0.000 0.866 174 T HN 0.860 nan 8.240 nan 0.000 0.444 175 A N 1.216 124.094 122.820 0.096 0.000 1.978 175 A HA -0.177 4.143 4.320 0.000 0.000 0.220 175 A C 2.197 179.775 177.584 -0.011 0.000 1.170 175 A CA 1.957 54.026 52.037 0.054 0.000 0.636 175 A CB -0.571 18.465 19.000 0.059 0.000 0.810 175 A HN 0.634 nan 8.150 nan 0.000 0.448 176 E N -0.684 119.498 120.200 -0.030 0.000 2.072 176 E HA -0.078 4.272 4.350 0.000 0.000 0.190 176 E C 2.095 178.580 176.600 -0.191 0.000 0.982 176 E CA 0.867 57.221 56.400 -0.077 0.000 0.803 176 E CB -0.373 29.302 29.700 -0.042 0.000 0.755 176 E HN 0.516 nan 8.360 nan 0.000 0.453 177 G N 0.541 109.128 108.800 -0.354 0.000 2.402 177 G HA2 -0.215 3.745 3.960 0.000 0.000 0.216 177 G HA3 -0.215 3.745 3.960 0.000 0.000 0.216 177 G C 1.643 176.267 174.900 -0.461 0.000 1.162 177 G CA 0.883 45.512 45.100 -0.786 0.000 0.777 177 G HN 0.214 nan 8.290 nan 0.000 0.539 178 V N 1.612 121.373 119.914 -0.255 0.000 2.295 178 V HA -0.142 3.978 4.120 0.000 0.000 0.246 178 V C 3.331 179.418 176.094 -0.013 0.000 1.049 178 V CA 2.037 64.319 62.300 -0.029 0.000 1.024 178 V CB -0.888 30.966 31.823 0.052 0.000 0.648 178 V HN 0.466 nan 8.190 nan 0.000 0.447 179 A N -0.164 122.630 122.820 -0.043 0.000 1.933 179 A HA -0.253 4.067 4.320 0.000 0.000 0.218 179 A C 2.396 179.951 177.584 -0.047 0.000 1.175 179 A CA 2.016 54.034 52.037 -0.031 0.000 0.628 179 A CB -0.563 18.415 19.000 -0.037 0.000 0.814 179 A HN 0.495 nan 8.150 nan 0.000 0.444 180 R N -0.551 119.886 120.500 -0.105 0.000 2.092 180 R HA -0.075 4.265 4.340 0.000 0.000 0.231 180 R C 1.894 178.195 176.300 0.002 0.000 1.119 180 R CA 1.607 57.606 56.100 -0.168 0.000 0.970 180 R CB -0.328 29.698 30.300 -0.456 0.000 0.864 180 R HN 0.308 nan 8.270 nan 0.000 0.440 181 V N 0.775 120.779 119.914 0.150 0.000 2.307 181 V HA -0.205 3.915 4.120 0.000 0.000 0.245 181 V C 2.310 178.478 176.094 0.122 0.000 1.045 181 V CA 1.860 64.305 62.300 0.241 0.000 1.024 181 V CB -0.451 31.509 31.823 0.228 0.000 0.651 181 V HN 0.364 nan 8.190 nan 0.000 0.449 182 R N 0.377 120.921 120.500 0.074 0.000 2.152 182 R HA -0.117 4.223 4.340 0.000 0.000 0.232 182 R C 2.218 178.538 176.300 0.034 0.000 1.117 182 R CA 1.699 57.828 56.100 0.048 0.000 0.981 182 R CB -0.281 30.039 30.300 0.032 0.000 0.870 182 R HN 0.561 nan 8.270 nan 0.000 0.451 183 K N -0.095 120.318 120.400 0.022 0.000 2.358 183 K HA 0.160 4.480 4.320 0.000 0.000 0.197 183 K C 1.331 177.941 176.600 0.016 0.000 1.025 183 K CA 0.339 56.632 56.287 0.010 0.000 1.104 183 K CB 0.481 32.974 32.500 -0.011 0.000 0.855 183 K HN 0.011 nan 8.250 nan 0.000 0.531 184 S N 1.088 116.813 115.700 0.041 0.000 2.605 184 S HA 0.114 4.584 4.470 0.000 0.000 0.217 184 S C 0.065 174.702 174.600 0.062 0.000 0.958 184 S CA -0.007 58.228 58.200 0.057 0.000 0.919 184 S CB -0.177 63.091 63.200 0.113 0.000 0.780 184 S HN 0.631 nan 8.310 nan 0.000 0.507 185 K N 0.393 120.823 120.400 0.051 0.000 3.016 185 K HA -0.225 4.095 4.320 0.000 0.000 0.262 185 K C 0.789 177.420 176.600 0.051 0.000 1.043 185 K CA 0.308 56.621 56.287 0.043 0.000 0.761 185 K CB -2.209 30.310 32.500 0.033 0.000 1.230 185 K HN 0.588 nan 8.250 nan 0.000 0.485 186 G N -0.173 108.668 108.800 0.068 0.000 2.157 186 G HA2 -0.304 3.656 3.960 0.000 0.000 0.248 186 G HA3 -0.304 3.656 3.960 0.000 0.000 0.248 186 G C 0.559 175.505 174.900 0.077 0.000 0.979 186 G CA 0.460 45.600 45.100 0.066 0.000 0.650 186 G HN 0.202 nan 8.290 nan 0.000 0.529 187 K N -0.823 119.637 120.400 0.100 0.000 2.404 187 K HA 0.295 4.615 4.320 0.000 0.000 0.194 187 K C -0.055 176.659 176.600 0.191 0.000 1.023 187 K CA -0.109 56.245 56.287 0.113 0.000 1.094 187 K CB 0.339 32.893 32.500 0.091 0.000 0.841 187 K HN 0.578 nan 8.250 nan 0.000 0.523 188 Y N 0.105 120.442 120.300 0.061 0.000 2.457 188 Y HA 0.506 5.056 4.550 0.000 0.000 0.343 188 Y C -1.498 174.472 175.900 0.116 0.000 0.994 188 Y CA -1.378 56.774 58.100 0.087 0.000 1.031 188 Y CB 1.687 40.183 38.460 0.060 0.000 1.246 188 Y HN -0.038 nan 8.280 nan 0.000 0.449 189 A N 4.848 127.397 122.820 -0.451 0.000 2.365 189 A HA 0.647 4.967 4.320 0.000 0.000 0.318 189 A C -2.473 174.861 177.584 -0.416 0.000 1.091 189 A CA -0.578 51.311 52.037 -0.247 0.000 0.763 189 A CB 0.935 19.866 19.000 -0.117 0.000 1.248 189 A HN 0.686 nan 8.150 nan 0.000 0.442 190 Y N 1.920 122.087 120.300 -0.222 0.000 2.364 190 Y HA 0.618 5.168 4.550 0.000 0.000 0.340 190 Y C -0.977 174.936 175.900 0.022 0.000 0.975 190 Y CA -1.247 56.808 58.100 -0.074 0.000 1.089 190 Y CB 1.405 39.953 38.460 0.146 0.000 1.192 190 Y HN 0.564 nan 8.280 nan 0.000 0.454 191 L N 8.216 129.242 121.223 -0.329 0.000 2.257 191 L HA 0.565 4.905 4.340 0.000 0.000 0.290 191 L C -0.620 175.939 176.870 -0.518 0.000 1.044 191 L CA -0.471 54.216 54.840 -0.256 0.000 0.810 191 L CB 0.482 42.526 42.059 -0.025 0.000 1.193 191 L HN 0.658 nan 8.230 nan 0.000 0.425 192 L N -0.109 120.908 121.223 -0.343 0.000 2.600 192 L HA 0.623 4.963 4.340 0.000 0.000 0.257 192 L C -0.830 175.981 176.870 -0.099 0.000 1.048 192 L CA -1.086 53.596 54.840 -0.263 0.000 0.869 192 L CB 1.903 43.827 42.059 -0.225 0.000 1.482 192 L HN 0.355 nan 8.230 nan 0.000 0.408 193 E N 0.687 120.861 120.200 -0.044 0.000 2.392 193 E HA 0.065 4.415 4.350 0.000 0.000 0.264 193 E C 0.904 177.521 176.600 0.029 0.000 1.024 193 E CA 0.464 56.843 56.400 -0.035 0.000 0.903 193 E CB 1.286 30.987 29.700 0.001 0.000 0.963 193 E HN 0.772 nan 8.360 nan 0.000 0.432 194 S N 1.857 117.544 115.700 -0.021 0.000 2.374 194 S HA -0.285 4.185 4.470 0.000 0.000 0.227 194 S C 1.997 176.667 174.600 0.116 0.000 1.037 194 S CA 1.992 60.205 58.200 0.022 0.000 1.024 194 S CB -0.970 62.204 63.200 -0.042 0.000 0.861 194 S HN 0.748 nan 8.310 nan 0.000 0.456 195 T N -0.212 114.420 114.554 0.130 0.000 2.720 195 T HA -0.123 4.227 4.350 0.000 0.000 0.268 195 T C 1.710 176.744 174.700 0.556 0.000 1.037 195 T CA 1.623 63.896 62.100 0.288 0.000 1.144 195 T CB -0.574 68.498 68.868 0.340 0.000 0.864 195 T HN 0.332 nan 8.240 nan 0.000 0.444 196 M N 2.133 121.995 119.600 0.436 0.000 2.156 196 M HA 0.116 4.596 4.480 0.000 0.000 0.264 196 M C 2.051 178.574 176.300 0.373 0.000 1.067 196 M CA 1.263 56.813 55.300 0.416 0.000 1.131 196 M CB -0.966 31.836 32.600 0.337 0.000 1.368 196 M HN 0.194 nan 8.290 nan 0.000 0.416 197 N N 0.425 119.293 118.700 0.280 0.000 2.084 197 N HA -0.177 4.563 4.740 0.000 0.000 0.190 197 N C 1.491 177.142 175.510 0.235 0.000 1.030 197 N CA 1.911 55.094 53.050 0.222 0.000 0.849 197 N CB -0.166 38.409 38.487 0.147 0.000 1.012 197 N HN 0.563 nan 8.380 nan 0.000 0.423 198 E N -1.300 119.072 120.200 0.285 0.000 2.106 198 E HA -0.206 4.144 4.350 0.000 0.000 0.192 198 E C 1.647 178.480 176.600 0.388 0.000 0.984 198 E CA 0.823 57.412 56.400 0.315 0.000 0.806 198 E CB -0.242 29.653 29.700 0.325 0.000 0.750 198 E HN 0.481 nan 8.360 nan 0.000 0.458 199 Y N 1.538 122.034 120.300 0.326 0.000 2.133 199 Y HA -0.207 4.343 4.550 0.000 0.000 0.287 199 Y C 1.993 177.904 175.900 0.019 0.000 1.134 199 Y CA 1.270 59.390 58.100 0.034 0.000 1.133 199 Y CB -0.098 38.205 38.460 -0.262 0.000 0.987 199 Y HN -0.059 nan 8.280 nan 0.000 0.502 200 I N 0.972 121.541 120.570 -0.002 0.000 2.361 200 I HA -0.270 3.900 4.170 0.000 0.000 0.251 200 I C 2.370 178.446 176.117 -0.069 0.000 1.133 200 I CA 1.746 62.993 61.300 -0.090 0.000 1.413 200 I CB -1.334 36.726 38.000 0.100 0.000 1.073 200 I HN 0.448 nan 8.210 nan 0.000 0.424 201 E N 0.613 120.824 120.200 0.018 0.000 2.265 201 E HA -0.212 4.138 4.350 0.000 0.000 0.196 201 E C 1.229 177.828 176.600 -0.002 0.000 0.996 201 E CA 0.821 57.239 56.400 0.032 0.000 0.832 201 E CB 0.276 30.023 29.700 0.079 0.000 0.756 201 E HN 0.425 nan 8.360 nan 0.000 0.491 202 Q N 0.388 120.158 119.800 -0.051 0.000 2.204 202 Q HA 0.134 4.474 4.340 0.000 0.000 0.209 202 Q C -0.422 175.493 176.000 -0.141 0.000 0.861 202 Q CA 0.106 55.876 55.803 -0.055 0.000 0.971 202 Q CB 0.732 29.474 28.738 0.006 0.000 1.095 202 Q HN 0.039 nan 8.270 nan 0.000 0.486 203 R N 0.639 121.024 120.500 -0.191 0.000 2.589 203 R HA 0.420 4.760 4.340 0.000 0.000 0.293 203 R C 0.163 176.407 176.300 -0.094 0.000 0.963 203 R CA -0.638 55.344 56.100 -0.196 0.000 0.905 203 R CB 1.368 31.481 30.300 -0.311 0.000 1.144 203 R HN -0.047 nan 8.270 nan 0.000 0.459 204 K N 2.686 123.048 120.400 -0.063 0.000 2.380 204 K HA 0.065 4.385 4.320 0.000 0.000 0.267 204 K C -1.353 175.233 176.600 -0.024 0.000 0.990 204 K CA -0.971 55.297 56.287 -0.031 0.000 0.946 204 K CB 0.454 32.943 32.500 -0.019 0.000 0.937 204 K HN 0.343 nan 8.250 nan 0.000 0.491 205 P HA 0.078 nan 4.420 nan 0.000 0.255 205 P C -0.737 176.562 177.300 -0.001 0.000 1.427 205 P CA -0.011 63.087 63.100 -0.003 0.000 0.863 205 P CB -0.465 31.237 31.700 0.003 0.000 1.444 206 c N 1.118 119.714 118.600 -0.007 0.000 4.167 206 c HA -0.115 4.455 4.570 0.000 0.000 0.302 206 c C 1.035 175.132 174.090 0.011 0.000 1.384 206 c CA 0.955 57.284 56.329 -0.001 0.000 2.041 206 c CB -3.132 39.379 42.510 0.001 0.000 1.303 206 c HN 0.532 nan 8.230 nan 0.000 0.718 207 D N -0.603 119.807 120.400 0.016 0.000 2.440 207 D HA 0.193 4.833 4.640 0.000 0.000 0.216 207 D C 0.521 176.842 176.300 0.036 0.000 1.150 207 D CA 0.707 54.722 54.000 0.025 0.000 0.832 207 D CB 0.067 40.882 40.800 0.024 0.000 0.992 207 D HN 0.699 nan 8.370 nan 0.000 0.502 208 T N -2.018 112.560 114.554 0.040 0.000 2.930 208 T HA 0.731 5.082 4.350 0.000 0.000 0.290 208 T C -0.083 174.650 174.700 0.054 0.000 1.052 208 T CA -1.003 61.130 62.100 0.056 0.000 1.017 208 T CB 2.345 71.257 68.868 0.074 0.000 1.137 208 T HN 0.245 nan 8.240 nan 0.000 0.511 209 M N 0.326 119.962 119.600 0.061 0.000 2.414 209 M HA 0.544 5.024 4.480 0.000 0.000 0.287 209 M C -1.617 174.719 176.300 0.060 0.000 1.181 209 M CA -0.887 54.447 55.300 0.056 0.000 0.933 209 M CB 2.317 34.943 32.600 0.043 0.000 1.732 209 M HN 0.742 nan 8.290 nan 0.000 0.486 210 K N 3.251 123.688 120.400 0.062 0.000 2.276 210 K HA 0.605 4.925 4.320 0.000 0.000 0.283 210 K C -1.127 175.495 176.600 0.037 0.000 1.044 210 K CA -0.547 55.773 56.287 0.056 0.000 0.944 210 K CB 1.005 33.544 32.500 0.065 0.000 1.012 210 K HN 0.690 nan 8.250 nan 0.000 0.472 211 V N 0.628 120.558 119.914 0.026 0.000 2.823 211 V HA 0.873 4.993 4.120 0.000 0.000 0.312 211 V C 0.095 176.195 176.094 0.010 0.000 1.072 211 V CA 0.098 62.408 62.300 0.016 0.000 0.937 211 V CB 0.787 32.616 31.823 0.010 0.000 1.013 211 V HN 1.100 nan 8.190 nan 0.000 0.430 212 G N 2.070 110.876 108.800 0.009 0.000 2.828 212 G HA2 0.343 4.303 3.960 0.000 0.000 0.463 212 G HA3 0.343 4.303 3.960 0.000 0.000 0.463 212 G C 0.194 175.098 174.900 0.007 0.000 1.394 212 G CA -0.058 45.048 45.100 0.010 0.000 0.862 212 G HN 2.110 nan 8.290 nan 0.000 0.540 213 G N -0.450 108.355 108.800 0.008 0.000 2.547 213 G HA2 0.536 4.496 3.960 0.000 0.000 0.291 213 G HA3 0.536 4.496 3.960 0.000 0.000 0.291 213 G C 0.151 175.043 174.900 -0.013 0.000 1.211 213 G CA -0.180 44.918 45.100 -0.003 0.000 0.950 213 G HN 0.846 nan 8.290 nan 0.000 0.504 214 N N -0.809 117.866 118.700 -0.041 0.000 2.482 214 N HA 0.096 4.836 4.740 0.000 0.000 0.260 214 N C 1.095 176.554 175.510 -0.085 0.000 1.236 214 N CA -0.582 52.417 53.050 -0.086 0.000 0.938 214 N CB 1.482 39.896 38.487 -0.120 0.000 1.128 214 N HN 0.136 nan 8.380 nan 0.000 0.448 215 L N 0.438 121.558 121.223 -0.172 0.000 2.270 215 L HA 0.047 4.387 4.340 0.000 0.000 0.210 215 L C 0.629 177.347 176.870 -0.253 0.000 1.104 215 L CA 1.245 55.969 54.840 -0.193 0.000 0.804 215 L CB -0.606 41.152 42.059 -0.502 0.000 0.937 215 L HN 0.688 nan 8.230 nan 0.000 0.450 216 D N -3.875 116.310 120.400 -0.358 0.000 2.759 216 D HA 0.394 5.034 4.640 0.000 0.000 0.321 216 D C -0.890 175.265 176.300 -0.242 0.000 1.267 216 D CA -0.697 53.125 54.000 -0.297 0.000 0.933 216 D CB 1.092 41.593 40.800 -0.497 0.000 1.431 216 D HN -0.258 nan 8.370 nan 0.000 0.504 217 S N -0.939 114.642 115.700 -0.198 0.000 2.672 217 S HA 0.673 5.143 4.470 0.000 0.000 0.291 217 S C -0.606 173.874 174.600 -0.200 0.000 1.145 217 S CA -0.926 57.162 58.200 -0.187 0.000 1.013 217 S CB 1.330 64.450 63.200 -0.132 0.000 1.017 217 S HN 0.666 nan 8.310 nan 0.000 0.487 218 K N 1.031 121.282 120.400 -0.248 0.000 2.315 218 K HA 0.862 5.182 4.320 0.000 0.000 0.264 218 K C -0.487 175.913 176.600 -0.333 0.000 0.928 218 K CA -1.235 54.895 56.287 -0.262 0.000 0.768 218 K CB 0.802 33.144 32.500 -0.264 0.000 1.477 218 K HN 0.639 nan 8.250 nan 0.000 0.363 219 G N -0.429 108.152 108.800 -0.365 0.000 2.684 219 G HA2 0.559 4.519 3.960 0.000 0.000 0.290 219 G HA3 0.559 4.519 3.960 0.000 0.000 0.290 219 G C -2.056 172.579 174.900 -0.441 0.000 1.425 219 G CA -0.619 44.209 45.100 -0.453 0.000 0.822 219 G HN 0.281 nan 8.290 nan 0.000 0.482 220 Y N -0.371 119.600 120.300 -0.548 0.000 2.361 220 Y HA 0.720 5.270 4.550 0.000 0.000 0.332 220 Y C 0.867 176.366 175.900 -0.669 0.000 1.101 220 Y CA -0.931 56.767 58.100 -0.671 0.000 1.137 220 Y CB 2.107 39.953 38.460 -1.023 0.000 1.207 220 Y HN 0.744 nan 8.280 nan 0.000 0.463 221 G N 2.121 110.894 108.800 -0.044 0.000 2.619 221 G HA2 0.629 4.589 3.960 0.000 0.000 0.296 221 G HA3 0.629 4.589 3.960 0.000 0.000 0.296 221 G C -1.395 173.857 174.900 0.586 0.000 1.334 221 G CA -0.935 44.334 45.100 0.282 0.000 0.934 221 G HN 0.551 nan 8.290 nan 0.000 0.476 222 I N 1.330 122.209 120.570 0.515 0.000 2.416 222 I HA 0.431 4.601 4.170 0.000 0.000 0.288 222 I C 0.766 176.983 176.117 0.168 0.000 1.051 222 I CA -0.240 61.245 61.300 0.308 0.000 1.375 222 I CB 1.484 39.595 38.000 0.184 0.000 1.407 222 I HN 0.515 nan 8.210 nan 0.000 0.516 223 A N 5.015 127.832 122.820 -0.005 0.000 2.324 223 A HA 0.852 5.172 4.320 0.000 0.000 0.330 223 A C -0.156 177.293 177.584 -0.226 0.000 1.165 223 A CA -0.398 51.463 52.037 -0.292 0.000 0.813 223 A CB 1.172 19.820 19.000 -0.587 0.000 1.197 223 A HN 0.719 nan 8.150 nan 0.000 0.484 224 T N -0.320 114.080 114.554 -0.257 0.000 2.896 224 T HA 0.744 5.094 4.350 0.000 0.000 0.297 224 T C -3.218 171.345 174.700 -0.229 0.000 1.108 224 T CA -2.028 59.953 62.100 -0.199 0.000 1.004 224 T CB 1.534 70.319 68.868 -0.139 0.000 1.159 224 T HN 0.307 nan 8.240 nan 0.000 0.499 225 P HA 0.247 nan 4.420 nan 0.000 0.271 225 P C -0.350 176.850 177.300 -0.167 0.000 1.218 225 P CA -0.542 62.438 63.100 -0.199 0.000 0.780 225 P CB 0.387 31.989 31.700 -0.164 0.000 0.901 226 K N 1.523 121.822 120.400 -0.168 0.000 2.489 226 K HA 0.210 4.530 4.320 0.000 0.000 0.278 226 K C 1.263 177.806 176.600 -0.096 0.000 1.000 226 K CA 1.217 57.428 56.287 -0.126 0.000 1.012 226 K CB -0.458 31.971 32.500 -0.118 0.000 0.903 226 K HN 0.853 nan 8.250 nan 0.000 0.485 227 G N 1.538 110.293 108.800 -0.075 0.000 2.159 227 G HA2 -0.292 3.668 3.960 0.000 0.000 0.256 227 G HA3 -0.292 3.668 3.960 0.000 0.000 0.256 227 G C 0.207 175.071 174.900 -0.060 0.000 0.977 227 G CA 0.446 45.511 45.100 -0.059 0.000 0.652 227 G HN 0.623 nan 8.290 nan 0.000 0.531 228 S N 0.171 115.826 115.700 -0.074 0.000 2.572 228 S HA 0.483 4.953 4.470 0.000 0.000 0.279 228 S C 1.841 176.406 174.600 -0.058 0.000 1.341 228 S CA 0.932 59.087 58.200 -0.076 0.000 1.043 228 S CB 0.943 64.084 63.200 -0.098 0.000 0.887 228 S HN 1.506 nan 8.310 nan 0.000 0.516 229 S N 3.999 119.666 115.700 -0.055 0.000 2.603 229 S HA 0.151 4.621 4.470 0.000 0.000 0.220 229 S C 1.292 175.874 174.600 -0.030 0.000 0.967 229 S CA -0.020 58.159 58.200 -0.036 0.000 0.920 229 S CB -0.387 62.794 63.200 -0.030 0.000 0.773 229 S HN 0.709 nan 8.310 nan 0.000 0.529 230 L N 0.610 121.802 121.223 -0.052 0.000 2.513 230 L HA 0.313 4.653 4.340 0.000 0.000 0.222 230 L C 2.708 179.573 176.870 -0.008 0.000 1.096 230 L CA 0.432 55.250 54.840 -0.036 0.000 0.857 230 L CB -0.875 41.115 42.059 -0.116 0.000 1.026 230 L HN 0.464 nan 8.230 nan 0.000 0.469 231 G N 1.264 110.048 108.800 -0.027 0.000 2.553 231 G HA2 -0.426 3.534 3.960 0.000 0.000 0.218 231 G HA3 -0.426 3.534 3.960 0.000 0.000 0.218 231 G C 1.278 176.184 174.900 0.010 0.000 1.195 231 G CA 1.595 46.686 45.100 -0.016 0.000 0.779 231 G HN 0.408 nan 8.290 nan 0.000 0.577 232 N N 1.093 119.799 118.700 0.011 0.000 2.069 232 N HA -0.011 4.729 4.740 0.000 0.000 0.191 232 N C 2.387 177.917 175.510 0.033 0.000 1.031 232 N CA 2.095 55.157 53.050 0.020 0.000 0.852 232 N CB -0.470 38.026 38.487 0.015 0.000 1.018 232 N HN 0.301 nan 8.380 nan 0.000 0.423 233 A N -0.083 122.763 122.820 0.043 0.000 1.902 233 A HA -0.064 4.256 4.320 0.000 0.000 0.217 233 A C 2.436 180.062 177.584 0.070 0.000 1.181 233 A CA 1.607 53.681 52.037 0.062 0.000 0.623 233 A CB -0.920 18.132 19.000 0.087 0.000 0.818 233 A HN 0.209 nan 8.150 nan 0.000 0.443 234 V N 0.722 120.683 119.914 0.078 0.000 2.407 234 V HA -0.253 3.867 4.120 0.000 0.000 0.248 234 V C 2.421 178.552 176.094 0.061 0.000 1.055 234 V CA 2.303 64.652 62.300 0.082 0.000 1.049 234 V CB -1.067 30.804 31.823 0.081 0.000 0.662 234 V HN 0.766 nan 8.190 nan 0.000 0.455 235 N N 0.342 119.075 118.700 0.055 0.000 2.084 235 N HA -0.148 4.592 4.740 0.000 0.000 0.190 235 N C 1.668 177.201 175.510 0.038 0.000 1.030 235 N CA 1.697 54.780 53.050 0.054 0.000 0.849 235 N CB -0.278 38.236 38.487 0.046 0.000 1.012 235 N HN 0.433 nan 8.380 nan 0.000 0.423 236 L N -0.354 120.886 121.223 0.028 0.000 2.141 236 L HA -0.031 4.309 4.340 0.000 0.000 0.209 236 L C 2.426 179.289 176.870 -0.012 0.000 1.094 236 L CA 1.012 55.859 54.840 0.013 0.000 0.763 236 L CB -0.604 41.465 42.059 0.017 0.000 0.908 236 L HN 0.240 nan 8.230 nan 0.000 0.437 237 A N -0.106 122.707 122.820 -0.012 0.000 1.902 237 A HA -0.139 4.181 4.320 0.000 0.000 0.217 237 A C 2.357 179.885 177.584 -0.094 0.000 1.181 237 A CA 1.687 53.677 52.037 -0.078 0.000 0.623 237 A CB -0.773 18.209 19.000 -0.029 0.000 0.818 237 A HN 0.176 nan 8.150 nan 0.000 0.443 238 V N 0.183 120.088 119.914 -0.015 0.000 2.295 238 V HA -0.272 3.848 4.120 0.000 0.000 0.246 238 V C 2.572 178.674 176.094 0.015 0.000 1.049 238 V CA 2.013 64.328 62.300 0.024 0.000 1.024 238 V CB -0.781 31.105 31.823 0.105 0.000 0.648 238 V HN 0.574 nan 8.190 nan 0.000 0.447 239 L N -0.312 120.916 121.223 0.009 0.000 2.083 239 L HA -0.221 4.119 4.340 0.000 0.000 0.209 239 L C 2.580 179.436 176.870 -0.024 0.000 1.083 239 L CA 1.945 56.788 54.840 0.004 0.000 0.752 239 L CB -0.588 41.474 42.059 0.006 0.000 0.899 239 L HN 0.321 nan 8.230 nan 0.000 0.433 240 K N 0.613 120.974 120.400 -0.065 0.000 2.025 240 K HA -0.157 4.163 4.320 0.000 0.000 0.207 240 K C 2.159 178.690 176.600 -0.116 0.000 1.049 240 K CA 1.159 57.385 56.287 -0.101 0.000 0.933 240 K CB -0.052 32.344 32.500 -0.173 0.000 0.714 240 K HN 0.196 nan 8.250 nan 0.000 0.438 241 L N 0.999 122.132 121.223 -0.149 0.000 2.042 241 L HA -0.227 4.113 4.340 0.000 0.000 0.210 241 L C 2.382 179.237 176.870 -0.024 0.000 1.076 241 L CA 1.458 56.234 54.840 -0.106 0.000 0.749 241 L CB -0.680 41.319 42.059 -0.101 0.000 0.893 241 L HN 0.362 nan 8.230 nan 0.000 0.432 242 N N 0.462 119.165 118.700 0.005 0.000 2.142 242 N HA -0.204 4.536 4.740 0.000 0.000 0.186 242 N C 1.701 177.222 175.510 0.019 0.000 1.023 242 N CA 1.422 54.492 53.050 0.034 0.000 0.852 242 N CB 0.037 38.553 38.487 0.049 0.000 0.998 242 N HN 0.279 nan 8.380 nan 0.000 0.424 243 E N -0.565 119.638 120.200 0.004 0.000 2.347 243 E HA -0.069 4.281 4.350 0.000 0.000 0.196 243 E C 1.280 177.883 176.600 0.005 0.000 1.008 243 E CA 0.466 56.868 56.400 0.004 0.000 0.852 243 E CB 0.052 29.752 29.700 -0.002 0.000 0.783 243 E HN 0.558 nan 8.360 nan 0.000 0.505 244 Q N -0.913 118.887 119.800 0.001 0.000 2.360 244 Q HA 0.088 4.428 4.340 0.000 0.000 0.202 244 Q C 1.036 177.047 176.000 0.019 0.000 0.915 244 Q CA 0.395 56.204 55.803 0.009 0.000 0.943 244 Q CB 0.963 29.704 28.738 0.005 0.000 1.064 244 Q HN 0.375 nan 8.270 nan 0.000 0.511 245 G N 1.241 110.055 108.800 0.024 0.000 2.179 245 G HA2 -0.336 3.624 3.960 0.000 0.000 0.260 245 G HA3 -0.336 3.624 3.960 0.000 0.000 0.260 245 G C 0.617 175.543 174.900 0.044 0.000 0.977 245 G CA 0.526 45.648 45.100 0.035 0.000 0.641 245 G HN 0.415 nan 8.290 nan 0.000 0.533 246 L N 0.289 121.533 121.223 0.034 0.000 2.046 246 L HA 0.162 4.502 4.340 0.000 0.000 0.208 246 L C 2.818 179.717 176.870 0.048 0.000 1.077 246 L CA 2.206 57.066 54.840 0.033 0.000 0.747 246 L CB -0.228 41.839 42.059 0.013 0.000 0.896 246 L HN 0.400 nan 8.230 nan 0.000 0.432 247 L N -0.623 120.641 121.223 0.068 0.000 2.083 247 L HA -0.215 4.125 4.340 0.000 0.000 0.209 247 L C 2.165 179.148 176.870 0.188 0.000 1.083 247 L CA 1.176 56.098 54.840 0.136 0.000 0.752 247 L CB -0.856 41.316 42.059 0.188 0.000 0.899 247 L HN 0.324 nan 8.230 nan 0.000 0.433 248 D N 0.477 120.959 120.400 0.137 0.000 2.178 248 D HA -0.144 4.496 4.640 0.000 0.000 0.202 248 D C 2.426 178.820 176.300 0.157 0.000 0.974 248 D CA 1.656 55.739 54.000 0.140 0.000 0.841 248 D CB 0.106 40.963 40.800 0.094 0.000 0.953 248 D HN 0.325 nan 8.370 nan 0.000 0.478 249 K N 1.206 121.680 120.400 0.123 0.000 2.025 249 K HA -0.039 4.281 4.320 0.000 0.000 0.207 249 K C 2.324 179.012 176.600 0.146 0.000 1.049 249 K CA 0.685 57.039 56.287 0.111 0.000 0.933 249 K CB -1.207 31.334 32.500 0.069 0.000 0.714 249 K HN 0.153 nan 8.250 nan 0.000 0.438 250 L N -0.017 121.304 121.223 0.164 0.000 2.131 250 L HA -0.162 4.178 4.340 0.000 0.000 0.210 250 L C 2.829 180.021 176.870 0.536 0.000 1.092 250 L CA 1.682 56.674 54.840 0.253 0.000 0.759 250 L CB -0.228 41.813 42.059 -0.030 0.000 0.903 250 L HN 0.394 nan 8.230 nan 0.000 0.435 251 K N 1.150 121.839 120.400 0.481 0.000 2.025 251 K HA -0.164 4.156 4.320 0.000 0.000 0.207 251 K C 2.027 178.812 176.600 0.308 0.000 1.049 251 K CA 1.948 58.468 56.287 0.388 0.000 0.933 251 K CB -0.736 31.853 32.500 0.149 0.000 0.714 251 K HN 0.301 nan 8.250 nan 0.000 0.438 252 N N 1.237 120.125 118.700 0.314 0.000 2.120 252 N HA -0.212 4.528 4.740 0.000 0.000 0.188 252 N C 1.925 177.561 175.510 0.209 0.000 1.024 252 N CA 1.879 55.159 53.050 0.384 0.000 0.852 252 N CB -0.536 38.147 38.487 0.327 0.000 1.003 252 N HN 0.475 nan 8.380 nan 0.000 0.424 253 K N -1.199 119.264 120.400 0.105 0.000 2.057 253 K HA -0.133 4.187 4.320 0.000 0.000 0.207 253 K C 1.301 177.727 176.600 -0.291 0.000 1.049 253 K CA 1.617 57.810 56.287 -0.158 0.000 0.931 253 K CB -0.315 31.985 32.500 -0.334 0.000 0.714 253 K HN 0.732 nan 8.250 nan 0.000 0.440 254 W N -1.106 120.311 121.300 0.196 0.000 3.114 254 W HA 0.126 4.786 4.660 0.000 0.000 0.279 254 W C 1.750 178.235 176.519 -0.057 0.000 1.277 254 W CA -0.812 56.571 57.345 0.062 0.000 1.630 254 W CB 0.189 29.660 29.460 0.017 0.000 1.087 254 W HN 0.161 nan 8.180 nan 0.000 0.637 255 W N -1.748 119.524 121.300 -0.046 0.000 3.203 255 W HA -0.037 4.623 4.660 0.000 0.000 0.255 255 W C 1.796 178.175 176.519 -0.233 0.000 0.959 255 W CA 0.575 57.779 57.345 -0.234 0.000 2.066 255 W CB -1.076 27.910 29.460 -0.791 0.000 1.143 255 W HN -0.182 nan 8.180 nan 0.000 0.595 256 Y N 1.291 121.812 120.300 0.369 0.000 2.220 256 Y HA -0.128 4.422 4.550 0.000 0.000 0.291 256 Y C 2.068 178.034 175.900 0.111 0.000 1.129 256 Y CA 0.855 59.074 58.100 0.198 0.000 1.161 256 Y CB -1.389 37.166 38.460 0.158 0.000 0.997 256 Y HN -0.106 nan 8.280 nan 0.000 0.522 257 D N -0.198 120.316 120.400 0.190 0.000 2.310 257 D HA -0.089 4.551 4.640 0.000 0.000 0.212 257 D C 1.778 178.099 176.300 0.036 0.000 0.965 257 D CA 0.781 54.830 54.000 0.081 0.000 0.879 257 D CB -0.126 40.678 40.800 0.007 0.000 0.921 257 D HN 0.209 nan 8.370 nan 0.000 0.510 258 K N -0.016 120.409 120.400 0.042 0.000 2.379 258 K HA 0.216 4.536 4.320 0.000 0.000 0.194 258 K C 1.274 177.887 176.600 0.020 0.000 1.031 258 K CA 0.205 56.508 56.287 0.026 0.000 1.037 258 K CB 0.140 32.676 32.500 0.060 0.000 0.824 258 K HN 0.263 nan 8.250 nan 0.000 0.516 259 G N 1.440 110.269 108.800 0.048 0.000 2.287 259 G HA2 -0.095 3.865 3.960 0.000 0.000 0.235 259 G HA3 -0.095 3.865 3.960 0.000 0.000 0.235 259 G C 0.124 175.028 174.900 0.007 0.000 1.258 259 G CA 0.004 45.122 45.100 0.030 0.000 0.884 259 G HN 0.490 nan 8.290 nan 0.000 0.518 260 E N 0.606 120.793 120.200 -0.021 0.000 2.526 260 E HA 0.124 4.474 4.350 0.000 0.000 0.208 260 E C 0.416 177.012 176.600 -0.008 0.000 0.997 260 E CA -0.375 56.015 56.400 -0.016 0.000 0.961 260 E CB 0.519 30.199 29.700 -0.033 0.000 1.030 260 E HN 0.459 nan 8.360 nan 0.000 0.483 261 c N 0.000 118.600 118.600 -0.001 0.000 2.653 261 c HA 0.000 4.570 4.570 0.000 0.000 0.325 261 c CA 0.000 56.333 56.329 0.007 0.000 1.963 261 c CB 0.000 42.514 42.510 0.006 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568