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 3gfc_1_A DATA FIRST_RESID 24 DATA SEQUENCE WKKNTPFLYD LVMTHALEWP SLTAQWLPDV TXXXXXDFSI HRLVLGTHTX DATA SEQUENCE XXQNHLVIAS VQLPNXXXXX XXXXXXXXXX XXXXXXXXXX KIEIEIKINH DATA SEQUENCE EGEVNRARYM PQNPCIIATK TPSSDVLVFD YTKHPSKPDX XXXCNPDLRL DATA SEQUENCE RGHQKEGYGL SWNPNLSGHL LSASDDHTIC LWDISAVPKE GKVVDAKTIF DATA SEQUENCE TGHTAVVEDV SWHLLHESLF GSVADDQKLM IWDTRSNNTS KPSHSVDAHT DATA SEQUENCE AEVNCLSFNP YSEFILATGS ADKTVALWDL RNLKLKLHSF ESHKDEIFQV DATA SEQUENCE QWSPHNETIL ASSGTDRRLN VWDLSKIGXX XXXXXXXXXP PELLFIHGGH DATA SEQUENCE TAKISDFSWN PNEPWVICSV SEDNIMQVWQ MAENIYN 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 24 W HA 0.000 nan 4.660 nan 0.000 0.303 24 W C 0.000 176.515 176.519 -0.007 0.000 1.175 24 W CA 0.000 57.327 57.345 -0.030 0.000 1.226 24 W CB 0.000 29.412 29.460 -0.081 0.000 1.126 25 K N 1.388 121.748 120.400 -0.066 0.000 2.063 25 K HA -0.053 4.268 4.320 0.001 0.000 0.208 25 K C 1.752 178.154 176.600 -0.330 0.000 1.048 25 K CA 3.468 59.539 56.287 -0.360 0.000 0.928 25 K CB -1.621 30.881 32.500 0.004 0.000 0.713 25 K HN 0.439 nan 8.250 nan 0.000 0.442 26 K N 1.436 121.745 120.400 -0.151 0.000 2.097 26 K HA -0.112 4.208 4.320 0.001 0.000 0.206 26 K C 2.030 178.602 176.600 -0.047 0.000 1.049 26 K CA 1.711 57.950 56.287 -0.080 0.000 0.933 26 K CB -1.017 31.476 32.500 -0.012 0.000 0.717 26 K HN 0.802 nan 8.250 nan 0.000 0.442 27 N N 0.437 119.095 118.700 -0.070 0.000 2.515 27 N HA -0.103 4.638 4.740 0.001 0.000 0.185 27 N C 1.894 177.451 175.510 0.079 0.000 1.109 27 N CA 0.977 54.097 53.050 0.117 0.000 0.903 27 N CB -0.026 38.470 38.487 0.015 0.000 0.969 27 N HN 0.702 nan 8.380 nan 0.000 0.450 28 T N 0.039 114.457 114.554 -0.226 0.000 2.699 28 T HA -0.089 4.262 4.350 0.001 0.000 0.268 28 T C -0.935 173.805 174.700 0.067 0.000 1.036 28 T CA 0.893 62.906 62.100 -0.146 0.000 1.147 28 T CB -1.459 67.126 68.868 -0.471 0.000 0.862 28 T HN 0.086 nan 8.240 nan 0.000 0.446 29 P HA 0.050 nan 4.420 nan 0.000 0.223 29 P C 0.824 178.013 177.300 -0.184 0.000 1.144 29 P CA 0.693 63.688 63.100 -0.176 0.000 0.783 29 P CB -0.353 31.133 31.700 -0.357 0.000 0.771 30 F N -1.389 118.561 119.950 0.001 0.000 2.293 30 F HA 0.030 4.558 4.527 0.002 0.000 0.297 30 F C 1.968 177.767 175.800 -0.001 0.000 1.089 30 F CA 1.158 59.152 58.000 -0.010 0.000 1.377 30 F CB -0.607 38.379 39.000 -0.024 0.000 1.051 30 F HN -0.175 nan 8.300 nan 0.000 0.511 31 L N -2.811 118.534 121.223 0.203 0.000 2.781 31 L HA 0.194 4.534 4.340 0.001 0.000 0.245 31 L C -0.896 175.820 176.870 -0.257 0.000 1.118 31 L CA -0.032 54.843 54.840 0.059 0.000 0.918 31 L CB 0.182 42.295 42.059 0.089 0.000 1.246 31 L HN -0.090 nan 8.230 nan 0.000 0.526 32 Y N -1.081 119.293 120.300 0.123 0.000 2.462 32 Y HA 0.287 4.836 4.550 -0.001 0.000 0.346 32 Y C 0.391 176.315 175.900 0.040 0.000 0.976 32 Y CA -0.906 57.257 58.100 0.105 0.000 1.044 32 Y CB 1.615 40.164 38.460 0.149 0.000 1.230 32 Y HN -0.206 nan 8.280 nan 0.000 0.455 33 D N 1.354 121.863 120.400 0.182 0.000 2.346 33 D HA 0.140 4.781 4.640 0.001 0.000 0.206 33 D C -0.775 175.613 176.300 0.148 0.000 1.001 33 D CA 0.868 54.935 54.000 0.112 0.000 0.871 33 D CB 0.632 41.477 40.800 0.075 0.000 0.943 33 D HN 0.374 nan 8.370 nan 0.000 0.518 34 L N -0.395 120.977 121.223 0.247 0.000 2.611 34 L HA 0.587 4.928 4.340 0.001 0.000 0.260 34 L C -1.991 175.034 176.870 0.257 0.000 0.924 34 L CA -0.553 54.408 54.840 0.202 0.000 0.901 34 L CB 1.693 43.841 42.059 0.148 0.000 1.369 34 L HN -0.180 nan 8.230 nan 0.000 0.415 35 V N 3.781 123.775 119.914 0.133 0.000 2.752 35 V HA 0.758 4.879 4.120 0.001 0.000 0.302 35 V C -1.162 174.986 176.094 0.090 0.000 1.133 35 V CA -0.405 61.951 62.300 0.093 0.000 0.919 35 V CB 2.217 33.933 31.823 -0.179 0.000 1.026 35 V HN 0.742 nan 8.190 nan 0.000 0.429 36 M N 3.043 122.729 119.600 0.145 0.000 2.457 36 M HA 0.734 5.215 4.480 0.001 0.000 0.300 36 M C -0.617 175.775 176.300 0.154 0.000 1.141 36 M CA -0.686 54.691 55.300 0.129 0.000 0.901 36 M CB 2.624 35.302 32.600 0.130 0.000 1.687 36 M HN 0.642 nan 8.290 nan 0.000 0.449 37 T N 0.469 115.106 114.554 0.139 0.000 2.848 37 T HA 0.488 4.838 4.350 0.001 0.000 0.285 37 T C -1.630 173.178 174.700 0.181 0.000 0.995 37 T CA -0.567 61.618 62.100 0.142 0.000 0.970 37 T CB 1.068 69.998 68.868 0.102 0.000 0.976 37 T HN 0.625 nan 8.240 nan 0.000 0.441 38 H N 1.282 120.389 119.070 0.061 0.000 2.840 38 H HA 0.637 5.196 4.556 0.005 0.000 0.340 38 H C -0.752 174.602 175.328 0.042 0.000 1.004 38 H CA -0.379 55.696 56.048 0.046 0.000 1.288 38 H CB 0.937 30.724 29.762 0.042 0.000 1.607 38 H HN 0.831 nan 8.280 nan 0.000 0.522 39 A N 6.169 128.798 122.820 -0.319 0.000 2.309 39 A HA 0.450 4.770 4.320 0.001 0.000 0.290 39 A C -0.501 176.808 177.584 -0.458 0.000 1.206 39 A CA -0.525 51.358 52.037 -0.256 0.000 0.850 39 A CB -0.089 18.812 19.000 -0.165 0.000 1.118 39 A HN 0.708 nan 8.150 nan 0.000 0.523 40 L N 1.520 122.617 121.223 -0.210 0.000 2.439 40 L HA 0.493 4.834 4.340 0.001 0.000 0.259 40 L C 1.980 178.802 176.870 -0.080 0.000 1.129 40 L CA 0.075 54.849 54.840 -0.110 0.000 0.803 40 L CB 0.734 42.807 42.059 0.025 0.000 1.161 40 L HN 0.934 nan 8.230 nan 0.000 0.462 41 E N 0.400 120.578 120.200 -0.037 0.000 2.204 41 E HA -0.064 4.287 4.350 0.001 0.000 0.194 41 E C 0.310 176.900 176.600 -0.018 0.000 0.989 41 E CA 1.578 57.963 56.400 -0.025 0.000 0.824 41 E CB -0.403 29.294 29.700 -0.004 0.000 0.756 41 E HN 0.599 nan 8.360 nan 0.000 0.477 42 W N -0.900 120.396 121.300 -0.006 0.000 3.033 42 W HA 0.643 5.303 4.660 0.001 0.000 0.336 42 W C -3.095 173.425 176.519 0.001 0.000 1.173 42 W CA -2.501 54.839 57.345 -0.008 0.000 1.185 42 W CB 0.433 29.898 29.460 0.008 0.000 1.425 42 W HN -0.094 nan 8.180 nan 0.000 0.536 43 P HA 0.341 nan 4.420 nan 0.000 0.268 43 P C -0.035 177.299 177.300 0.057 0.000 1.205 43 P CA 0.211 63.326 63.100 0.026 0.000 0.771 43 P CB 1.672 33.389 31.700 0.028 0.000 0.858 44 S N 1.887 117.615 115.700 0.047 0.000 2.437 44 S HA 0.320 4.791 4.470 0.001 0.000 0.305 44 S C 0.982 175.603 174.600 0.036 0.000 1.109 44 S CA -0.628 57.595 58.200 0.038 0.000 1.099 44 S CB -0.069 63.141 63.200 0.016 0.000 1.004 44 S HN 0.305 nan 8.310 nan 0.000 0.475 45 L N 3.450 124.694 121.223 0.036 0.000 2.554 45 L HA 0.200 4.540 4.340 0.001 0.000 0.226 45 L C 1.144 178.028 176.870 0.023 0.000 1.137 45 L CA 0.407 55.263 54.840 0.026 0.000 0.863 45 L CB 0.194 42.277 42.059 0.040 0.000 0.985 45 L HN 0.556 nan 8.230 nan 0.000 0.451 46 T N -0.347 114.214 114.554 0.012 0.000 2.912 46 T HA 0.771 5.121 4.350 0.001 0.000 0.299 46 T C -1.536 173.159 174.700 -0.009 0.000 1.052 46 T CA -0.428 61.678 62.100 0.009 0.000 0.996 46 T CB 1.812 70.685 68.868 0.009 0.000 1.070 46 T HN 0.035 nan 8.240 nan 0.000 0.465 47 A N 3.615 126.427 122.820 -0.013 0.000 2.465 47 A HA 0.770 5.091 4.320 0.001 0.000 0.292 47 A C -1.127 176.434 177.584 -0.038 0.000 1.041 47 A CA -0.560 51.443 52.037 -0.056 0.000 0.718 47 A CB 1.833 20.795 19.000 -0.063 0.000 1.266 47 A HN 0.740 nan 8.150 nan 0.000 0.403 48 Q N 1.723 121.497 119.800 -0.043 0.000 2.295 48 Q HA 0.401 4.741 4.340 0.001 0.000 0.268 48 Q C -1.815 174.227 176.000 0.070 0.000 1.010 48 Q CA -0.489 55.356 55.803 0.071 0.000 0.856 48 Q CB 1.388 30.240 28.738 0.191 0.000 1.349 48 Q HN 0.753 nan 8.270 nan 0.000 0.412 49 W N 3.782 125.189 121.300 0.178 0.000 2.210 49 W HA 0.256 4.915 4.660 -0.002 0.000 0.330 49 W C 0.123 176.728 176.519 0.143 0.000 1.334 49 W CA -0.171 57.264 57.345 0.151 0.000 1.227 49 W CB 0.349 29.904 29.460 0.159 0.000 1.178 49 W HN 0.469 nan 8.180 nan 0.000 0.560 50 L N 5.834 127.196 121.223 0.232 0.000 2.464 50 L HA 0.123 4.464 4.340 0.001 0.000 0.264 50 L C -0.766 176.074 176.870 -0.051 0.000 1.199 50 L CA -1.466 53.317 54.840 -0.096 0.000 0.818 50 L CB 0.599 42.599 42.059 -0.098 0.000 1.102 50 L HN 0.321 nan 8.230 nan 0.000 0.473 51 P HA 0.036 nan 4.420 nan 0.000 0.245 51 P C -0.030 177.229 177.300 -0.069 0.000 1.206 51 P CA 0.439 63.488 63.100 -0.085 0.000 0.781 51 P CB -0.249 31.399 31.700 -0.087 0.000 0.994 52 D N 0.532 120.881 120.400 -0.085 0.000 2.308 52 D HA 0.380 5.020 4.640 0.001 0.000 0.251 52 D C -0.347 175.885 176.300 -0.114 0.000 1.127 52 D CA -0.460 53.493 54.000 -0.079 0.000 0.876 52 D CB 1.450 42.216 40.800 -0.057 0.000 1.176 52 D HN 0.038 nan 8.370 nan 0.000 0.446 53 V N 2.186 121.995 119.914 -0.174 0.000 2.448 53 V HA 0.810 4.930 4.120 0.001 0.000 0.295 53 V C 0.345 176.329 176.094 -0.183 0.000 1.025 53 V CA 0.466 62.572 62.300 -0.324 0.000 0.859 53 V CB 1.422 32.926 31.823 -0.532 0.000 0.988 53 V HN 1.041 nan 8.190 nan 0.000 0.431 61 F N 1.037 121.008 119.950 0.035 0.000 2.557 61 F HA 0.864 5.391 4.527 0.001 0.000 0.336 61 F C 0.809 176.648 175.800 0.065 0.000 1.058 61 F CA -0.416 57.614 58.000 0.050 0.000 0.988 61 F CB 1.530 40.560 39.000 0.049 0.000 1.275 61 F HN 0.808 nan 8.300 nan 0.000 0.488 62 S N 0.827 116.593 115.700 0.110 0.000 2.568 62 S HA 0.796 5.267 4.470 0.001 0.000 0.293 62 S C -1.268 173.454 174.600 0.203 0.000 1.089 62 S CA -0.537 57.735 58.200 0.121 0.000 0.945 62 S CB 1.669 64.942 63.200 0.121 0.000 1.077 62 S HN 0.832 nan 8.310 nan 0.000 0.485 63 I N 3.347 123.980 120.570 0.106 0.000 2.312 63 I HA 0.347 4.518 4.170 0.001 0.000 0.290 63 I C 0.458 176.622 176.117 0.078 0.000 1.008 63 I CA -0.188 61.195 61.300 0.138 0.000 1.226 63 I CB -0.022 38.015 38.000 0.061 0.000 1.371 63 I HN 0.749 nan 8.210 nan 0.000 0.468 64 H N 6.097 125.231 119.070 0.108 0.000 2.615 64 H HA 0.642 5.201 4.556 0.005 0.000 0.346 64 H C -0.337 175.130 175.328 0.232 0.000 1.200 64 H CA -0.965 55.194 56.048 0.186 0.000 1.264 64 H CB 2.454 32.356 29.762 0.234 0.000 1.699 64 H HN 0.388 nan 8.280 nan 0.000 0.567 65 R N 0.908 121.639 120.500 0.386 0.000 2.651 65 R HA 0.442 4.783 4.340 0.001 0.000 0.278 65 R C -1.320 175.063 176.300 0.138 0.000 1.010 65 R CA -0.794 55.413 56.100 0.179 0.000 0.896 65 R CB 2.273 32.609 30.300 0.059 0.000 1.211 65 R HN 0.359 nan 8.270 nan 0.000 0.456 66 L N 2.167 123.354 121.223 -0.059 0.000 2.365 66 L HA 0.495 4.835 4.340 0.001 0.000 0.273 66 L C -0.502 176.301 176.870 -0.111 0.000 1.000 66 L CA -1.130 53.596 54.840 -0.191 0.000 0.819 66 L CB 2.352 44.172 42.059 -0.398 0.000 1.284 66 L HN 0.286 nan 8.230 nan 0.000 0.418 67 V N 4.997 124.879 119.914 -0.053 0.000 2.427 67 V HA 0.347 4.468 4.120 0.001 0.000 0.268 67 V C 0.218 176.283 176.094 -0.049 0.000 1.046 67 V CA -0.045 62.243 62.300 -0.020 0.000 0.970 67 V CB 0.801 32.676 31.823 0.087 0.000 1.001 67 V HN 0.507 nan 8.190 nan 0.000 0.476 68 L N 3.833 125.018 121.223 -0.064 0.000 2.230 68 L HA 1.005 5.345 4.340 0.001 0.000 0.255 68 L C 0.529 177.360 176.870 -0.065 0.000 1.039 68 L CA -0.540 54.265 54.840 -0.059 0.000 0.846 68 L CB 2.225 44.248 42.059 -0.059 0.000 1.419 68 L HN 0.712 nan 8.230 nan 0.000 0.435 69 G N -0.969 107.798 108.800 -0.056 0.000 2.798 69 G HA2 0.669 4.630 3.960 0.001 0.000 0.286 69 G HA3 0.669 4.630 3.960 0.001 0.000 0.286 69 G C -1.300 173.584 174.900 -0.027 0.000 1.389 69 G CA -0.304 44.748 45.100 -0.080 0.000 0.894 69 G HN 0.548 nan 8.290 nan 0.000 0.488 70 T N -2.656 111.886 114.554 -0.020 0.000 2.912 70 T HA 0.618 4.968 4.350 0.001 0.000 0.288 70 T C -0.793 173.959 174.700 0.086 0.000 1.030 70 T CA -0.684 61.437 62.100 0.035 0.000 1.020 70 T CB 1.827 70.724 68.868 0.049 0.000 1.056 70 T HN 0.708 nan 8.240 nan 0.000 0.480 71 H N 1.246 120.306 119.070 -0.017 0.000 2.887 71 H HA 0.522 5.078 4.556 0.000 0.000 0.300 71 H C 0.239 175.563 175.328 -0.007 0.000 1.038 71 H CA 0.174 56.215 56.048 -0.012 0.000 1.352 71 H CB -0.044 29.715 29.762 -0.006 0.000 1.473 71 H HN 1.511 nan 8.280 nan 0.000 0.503 77 N N 1.918 120.460 118.700 -0.264 0.000 2.487 77 N HA 0.470 5.211 4.740 0.001 0.000 0.292 77 N C -1.045 174.186 175.510 -0.464 0.000 1.108 77 N CA -0.265 52.650 53.050 -0.225 0.000 0.956 77 N CB 0.823 39.299 38.487 -0.018 0.000 1.176 77 N HN 0.559 nan 8.380 nan 0.000 0.484 78 H N -0.224 118.843 119.070 -0.005 0.000 2.821 78 H HA 0.369 4.926 4.556 0.002 0.000 0.373 78 H C -0.648 174.592 175.328 -0.146 0.000 1.165 78 H CA -0.788 55.225 56.048 -0.057 0.000 1.154 78 H CB 1.973 31.698 29.762 -0.061 0.000 1.765 78 H HN 0.288 nan 8.280 nan 0.000 0.549 79 L N 2.572 123.735 121.223 -0.100 0.000 2.305 79 L HA 0.496 4.836 4.340 0.001 0.000 0.281 79 L C -1.203 175.590 176.870 -0.129 0.000 1.085 79 L CA -0.212 54.500 54.840 -0.213 0.000 0.813 79 L CB 0.568 42.378 42.059 -0.416 0.000 1.157 79 L HN 0.440 nan 8.230 nan 0.000 0.436 80 V N 6.233 126.081 119.914 -0.110 0.000 2.604 80 V HA 0.512 4.632 4.120 0.001 0.000 0.305 80 V C -0.319 175.700 176.094 -0.126 0.000 1.043 80 V CA -0.644 61.595 62.300 -0.101 0.000 0.888 80 V CB 1.895 33.679 31.823 -0.064 0.000 0.995 80 V HN 0.537 nan 8.190 nan 0.000 0.429 81 I N 3.757 124.227 120.570 -0.166 0.000 2.362 81 I HA 0.721 4.892 4.170 0.001 0.000 0.289 81 I C 0.346 176.373 176.117 -0.150 0.000 0.994 81 I CA -0.356 60.828 61.300 -0.193 0.000 1.158 81 I CB 1.380 39.173 38.000 -0.346 0.000 1.315 81 I HN 0.718 nan 8.210 nan 0.000 0.451 82 A N 4.531 127.278 122.820 -0.122 0.000 2.337 82 A HA 0.716 5.037 4.320 0.001 0.000 0.331 82 A C -0.181 177.359 177.584 -0.072 0.000 1.137 82 A CA -0.506 51.471 52.037 -0.100 0.000 0.807 82 A CB 1.550 20.487 19.000 -0.105 0.000 1.250 82 A HN 0.620 nan 8.150 nan 0.000 0.468 83 S N -0.020 115.650 115.700 -0.051 0.000 2.578 83 S HA 0.666 5.137 4.470 0.001 0.000 0.283 83 S C -0.863 173.746 174.600 0.015 0.000 1.195 83 S CA -0.361 57.839 58.200 0.000 0.000 1.050 83 S CB 0.685 63.880 63.200 -0.008 0.000 1.012 83 S HN 0.926 nan 8.310 nan 0.000 0.511 84 V N 5.128 125.104 119.914 0.104 0.000 2.612 84 V HA 0.361 4.481 4.120 0.001 0.000 0.301 84 V C -0.749 175.444 176.094 0.165 0.000 1.059 84 V CA -0.861 61.516 62.300 0.128 0.000 0.886 84 V CB 1.731 33.691 31.823 0.227 0.000 1.007 84 V HN 0.887 nan 8.190 nan 0.000 0.426 85 Q N 4.833 124.694 119.800 0.101 0.000 2.288 85 Q HA 0.686 5.026 4.340 0.001 0.000 0.258 85 Q C -1.106 174.938 176.000 0.074 0.000 0.957 85 Q CA -0.122 55.741 55.803 0.100 0.000 0.919 85 Q CB 1.785 30.560 28.738 0.062 0.000 1.185 85 Q HN 0.572 nan 8.270 nan 0.000 0.408 86 L N 4.297 125.561 121.223 0.068 0.000 2.370 86 L HA 0.591 4.932 4.340 0.001 0.000 0.266 86 L C -2.282 174.601 176.870 0.023 0.000 1.002 86 L CA -2.381 52.446 54.840 -0.021 0.000 0.818 86 L CB 2.311 44.211 42.059 -0.266 0.000 1.325 86 L HN 0.463 nan 8.230 nan 0.000 0.418 87 P HA 0.192 nan 4.420 nan 0.000 0.276 87 P C -1.210 176.108 177.300 0.030 0.000 1.252 87 P CA -0.444 62.672 63.100 0.026 0.000 0.802 87 P CB 0.918 32.630 31.700 0.021 0.000 1.035 115 I N 2.010 122.507 120.570 -0.122 0.000 2.439 115 I HA 0.644 4.815 4.170 0.001 0.000 0.285 115 I C 0.421 176.427 176.117 -0.186 0.000 1.021 115 I CA -0.592 60.583 61.300 -0.208 0.000 1.091 115 I CB 1.938 39.646 38.000 -0.486 0.000 1.242 115 I HN 0.944 nan 8.210 nan 0.000 0.439 116 E N 7.019 127.157 120.200 -0.103 0.000 2.207 116 E HA 0.687 5.038 4.350 0.001 0.000 0.270 116 E C -0.735 175.825 176.600 -0.067 0.000 0.927 116 E CA -0.771 55.590 56.400 -0.065 0.000 0.799 116 E CB 2.103 31.781 29.700 -0.036 0.000 1.172 116 E HN 0.448 nan 8.360 nan 0.000 0.404 117 I N 2.643 123.184 120.570 -0.049 0.000 2.416 117 I HA 0.166 4.336 4.170 0.001 0.000 0.288 117 I C 0.903 176.979 176.117 -0.067 0.000 1.051 117 I CA 0.020 61.285 61.300 -0.059 0.000 1.375 117 I CB 0.972 38.943 38.000 -0.047 0.000 1.407 117 I HN 0.795 nan 8.210 nan 0.000 0.516 118 E N 5.334 125.482 120.200 -0.088 0.000 2.244 118 E HA 0.276 4.627 4.350 0.001 0.000 0.196 118 E C 0.070 176.610 176.600 -0.100 0.000 0.939 118 E CA 0.591 56.937 56.400 -0.089 0.000 0.884 118 E CB 1.244 30.880 29.700 -0.107 0.000 0.850 118 E HN 0.469 nan 8.360 nan 0.000 0.481 119 I N 1.151 121.642 120.570 -0.131 0.000 2.571 119 I HA 0.204 4.374 4.170 0.001 0.000 0.289 119 I C -0.917 175.119 176.117 -0.136 0.000 1.115 119 I CA -0.330 60.891 61.300 -0.132 0.000 1.045 119 I CB 2.292 40.169 38.000 -0.206 0.000 1.238 119 I HN -0.304 nan 8.210 nan 0.000 0.424 120 K N 6.980 127.298 120.400 -0.136 0.000 2.376 120 K HA 0.707 5.027 4.320 0.001 0.000 0.257 120 K C -1.288 175.258 176.600 -0.090 0.000 0.939 120 K CA -0.558 55.623 56.287 -0.176 0.000 0.809 120 K CB 2.278 34.539 32.500 -0.398 0.000 1.121 120 K HN 0.436 nan 8.250 nan 0.000 0.425 121 I N 3.001 123.554 120.570 -0.028 0.000 2.447 121 I HA 0.187 4.357 4.170 0.001 0.000 0.287 121 I C -0.443 175.711 176.117 0.060 0.000 1.023 121 I CA -1.102 60.168 61.300 -0.051 0.000 1.083 121 I CB 1.675 39.474 38.000 -0.334 0.000 1.245 121 I HN 0.476 nan 8.210 nan 0.000 0.434 122 N N 4.416 123.211 118.700 0.158 0.000 2.359 122 N HA -0.038 4.702 4.740 0.001 0.000 0.261 122 N C -0.627 174.888 175.510 0.009 0.000 1.267 122 N CA 0.603 53.689 53.050 0.060 0.000 0.864 122 N CB 0.086 38.621 38.487 0.080 0.000 1.063 122 N HN 0.503 nan 8.380 nan 0.000 0.474 123 H N -0.392 118.592 119.070 -0.143 0.000 2.572 123 H HA 0.433 4.990 4.556 0.001 0.000 0.359 123 H C -0.404 174.900 175.328 -0.040 0.000 1.134 123 H CA -0.524 55.485 56.048 -0.065 0.000 1.187 123 H CB 0.911 30.605 29.762 -0.114 0.000 1.597 123 H HN 0.542 nan 8.280 nan 0.000 0.524 124 E N 2.650 122.631 120.200 -0.364 0.000 2.105 124 E HA 0.517 4.868 4.350 0.001 0.000 0.285 124 E C 0.717 177.246 176.600 -0.119 0.000 1.055 124 E CA -0.303 55.981 56.400 -0.194 0.000 0.843 124 E CB -0.037 29.561 29.700 -0.169 0.000 1.067 124 E HN 1.197 nan 8.360 nan 0.000 0.398 125 G N 1.963 110.766 108.800 0.005 0.000 2.814 125 G HA2 -0.129 3.831 3.960 0.001 0.000 0.677 125 G HA3 -0.129 3.831 3.960 0.001 0.000 0.677 125 G C 0.160 175.174 174.900 0.190 0.000 1.429 125 G CA -0.295 44.846 45.100 0.068 0.000 0.868 125 G HN 1.311 nan 8.290 nan 0.000 0.553 126 E N -0.732 119.543 120.200 0.125 0.000 2.436 126 E HA 0.219 4.569 4.350 0.001 0.000 0.262 126 E C 0.357 176.975 176.600 0.030 0.000 1.063 126 E CA -0.084 56.370 56.400 0.090 0.000 0.944 126 E CB 0.762 30.494 29.700 0.053 0.000 0.950 126 E HN 0.831 nan 8.360 nan 0.000 0.444 127 V N 3.605 123.432 119.914 -0.144 0.000 2.356 127 V HA -0.037 4.084 4.120 0.001 0.000 0.258 127 V C 1.125 177.126 176.094 -0.155 0.000 1.065 127 V CA -0.438 61.676 62.300 -0.309 0.000 0.935 127 V CB -0.001 31.551 31.823 -0.450 0.000 1.061 127 V HN 0.534 nan 8.190 nan 0.000 0.484 128 N N 3.421 122.020 118.700 -0.169 0.000 2.166 128 N HA -0.042 4.698 4.740 0.001 0.000 0.186 128 N C 0.843 176.343 175.510 -0.017 0.000 1.019 128 N CA 1.015 53.922 53.050 -0.237 0.000 0.856 128 N CB 0.019 38.072 38.487 -0.723 0.000 0.993 128 N HN 0.702 nan 8.380 nan 0.000 0.426 129 R N -1.102 119.376 120.500 -0.036 0.000 2.634 129 R HA 0.615 4.956 4.340 0.001 0.000 0.263 129 R C -2.162 174.150 176.300 0.019 0.000 1.060 129 R CA -0.568 55.550 56.100 0.031 0.000 0.898 129 R CB 1.350 31.697 30.300 0.078 0.000 1.253 129 R HN 0.001 nan 8.270 nan 0.000 0.461 130 A N 3.452 126.302 122.820 0.050 0.000 2.408 130 A HA 0.754 5.074 4.320 0.001 0.000 0.295 130 A C -1.433 176.246 177.584 0.158 0.000 1.040 130 A CA -0.840 51.254 52.037 0.096 0.000 0.707 130 A CB 1.624 20.651 19.000 0.046 0.000 1.235 130 A HN 0.501 nan 8.150 nan 0.000 0.418 131 R N 1.315 121.964 120.500 0.249 0.000 2.574 131 R HA 0.374 4.715 4.340 0.001 0.000 0.288 131 R C -1.234 175.350 176.300 0.474 0.000 1.004 131 R CA -0.477 55.806 56.100 0.305 0.000 0.895 131 R CB 1.354 31.819 30.300 0.275 0.000 1.191 131 R HN 0.866 nan 8.270 nan 0.000 0.444 132 Y N 0.186 120.662 120.300 0.293 0.000 2.304 132 Y HA 0.453 5.008 4.550 0.007 0.000 0.327 132 Y C 0.479 176.259 175.900 -0.200 0.000 1.209 132 Y CA -0.881 57.292 58.100 0.123 0.000 1.299 132 Y CB 0.839 39.355 38.460 0.094 0.000 1.249 132 Y HN 0.507 nan 8.280 nan 0.000 0.519 133 M N 6.065 125.360 119.600 -0.507 0.000 2.184 133 M HA 0.180 4.661 4.480 0.001 0.000 0.351 133 M C -1.841 174.294 176.300 -0.275 0.000 1.395 133 M CA -1.913 52.730 55.300 -1.095 0.000 1.117 133 M CB 1.259 33.086 32.600 -1.289 0.000 1.708 133 M HN 0.580 nan 8.290 nan 0.000 0.468 134 P HA -0.144 nan 4.420 nan 0.000 0.218 134 P C 0.250 177.555 177.300 0.009 0.000 1.148 134 P CA 1.432 64.568 63.100 0.060 0.000 0.822 134 P CB 0.207 31.890 31.700 -0.028 0.000 0.784 135 Q N -2.022 117.715 119.800 -0.106 0.000 2.424 135 Q HA 0.086 4.427 4.340 0.001 0.000 0.204 135 Q C 0.316 176.255 176.000 -0.102 0.000 0.933 135 Q CA 0.512 56.259 55.803 -0.094 0.000 0.929 135 Q CB -0.125 28.552 28.738 -0.101 0.000 1.037 135 Q HN 0.101 nan 8.270 nan 0.000 0.511 136 N N -0.751 117.870 118.700 -0.132 0.000 2.839 136 N HA 0.170 4.910 4.740 0.001 0.000 0.230 136 N C -2.666 172.775 175.510 -0.115 0.000 1.388 136 N CA -1.443 51.534 53.050 -0.122 0.000 0.747 136 N CB 1.003 39.409 38.487 -0.135 0.000 1.411 136 N HN -0.238 nan 8.380 nan 0.000 0.556 137 P HA 0.019 nan 4.420 nan 0.000 0.234 137 P C 0.707 177.986 177.300 -0.035 0.000 1.162 137 P CA 0.649 63.736 63.100 -0.022 0.000 0.759 137 P CB 0.075 31.636 31.700 -0.231 0.000 0.813 138 C N -1.357 117.831 119.300 -0.186 0.000 2.472 138 C HA 0.051 4.512 4.460 0.001 0.000 0.278 138 C C 1.167 176.017 174.990 -0.234 0.000 1.447 138 C CA -0.063 58.663 59.018 -0.487 0.000 1.773 138 C CB -1.094 26.298 27.740 -0.581 0.000 1.793 138 C HN 0.143 nan 8.230 nan 0.000 0.544 139 I N 1.916 122.431 120.570 -0.091 0.000 2.342 139 I HA 0.397 4.568 4.170 0.001 0.000 0.291 139 I C -0.169 176.028 176.117 0.134 0.000 1.010 139 I CA -0.234 61.066 61.300 -0.001 0.000 1.308 139 I CB 0.212 38.135 38.000 -0.128 0.000 1.400 139 I HN 0.082 nan 8.210 nan 0.000 0.488 140 I N 4.997 125.761 120.570 0.323 0.000 2.499 140 I HA 0.539 4.710 4.170 0.001 0.000 0.288 140 I C 0.051 176.484 176.117 0.526 0.000 1.048 140 I CA -0.475 61.091 61.300 0.445 0.000 1.062 140 I CB 2.169 40.396 38.000 0.379 0.000 1.238 140 I HN 0.649 nan 8.210 nan 0.000 0.426 141 A N 3.813 126.976 122.820 0.572 0.000 2.312 141 A HA 0.899 5.219 4.320 0.001 0.000 0.328 141 A C -0.152 177.577 177.584 0.241 0.000 1.158 141 A CA -0.385 51.839 52.037 0.311 0.000 0.821 141 A CB 1.005 20.003 19.000 -0.004 0.000 1.170 141 A HN 0.692 nan 8.150 nan 0.000 0.490 142 T N -0.322 114.350 114.554 0.197 0.000 2.900 142 T HA 0.612 4.963 4.350 0.001 0.000 0.295 142 T C -0.879 173.883 174.700 0.104 0.000 1.044 142 T CA -1.033 61.175 62.100 0.181 0.000 0.995 142 T CB 1.396 70.460 68.868 0.326 0.000 1.072 142 T HN 0.424 nan 8.240 nan 0.000 0.473 143 K N 2.656 123.079 120.400 0.038 0.000 2.227 143 K HA 0.513 4.834 4.320 0.001 0.000 0.280 143 K C 0.023 176.626 176.600 0.005 0.000 1.041 143 K CA -0.411 55.861 56.287 -0.026 0.000 0.905 143 K CB 1.604 34.034 32.500 -0.117 0.000 1.068 143 K HN 0.772 nan 8.250 nan 0.000 0.470 144 T N 3.378 117.941 114.554 0.016 0.000 2.944 144 T HA 0.264 4.615 4.350 0.001 0.000 0.284 144 T C -1.750 172.905 174.700 -0.075 0.000 1.010 144 T CA -1.541 60.587 62.100 0.047 0.000 1.025 144 T CB 1.370 70.234 68.868 -0.006 0.000 1.079 144 T HN 0.308 nan 8.240 nan 0.000 0.516 145 P HA 0.061 nan 4.420 nan 0.000 0.247 145 P C 0.242 177.505 177.300 -0.062 0.000 1.225 145 P CA 0.178 63.224 63.100 -0.090 0.000 0.768 145 P CB -0.035 31.630 31.700 -0.057 0.000 1.020 146 S N -0.934 114.735 115.700 -0.052 0.000 2.776 146 S HA 0.343 4.813 4.470 0.001 0.000 0.306 146 S C 1.484 176.068 174.600 -0.028 0.000 1.114 146 S CA 0.124 58.303 58.200 -0.035 0.000 0.973 146 S CB 0.758 63.939 63.200 -0.032 0.000 1.250 146 S HN 0.020 nan 8.310 nan 0.000 0.549 147 S N -0.212 115.488 115.700 0.001 0.000 2.447 147 S HA 0.003 4.474 4.470 0.001 0.000 0.233 147 S C 0.110 174.757 174.600 0.078 0.000 1.006 147 S CA 0.460 58.691 58.200 0.050 0.000 0.957 147 S CB -0.856 62.389 63.200 0.075 0.000 0.773 147 S HN 0.693 nan 8.310 nan 0.000 0.507 148 D N 1.692 122.102 120.400 0.017 0.000 2.424 148 D HA 0.494 5.135 4.640 0.001 0.000 0.244 148 D C -0.026 176.250 176.300 -0.041 0.000 1.134 148 D CA 0.439 54.429 54.000 -0.018 0.000 0.881 148 D CB 1.330 42.091 40.800 -0.065 0.000 1.191 148 D HN 0.384 nan 8.370 nan 0.000 0.445 149 V N 2.743 122.591 119.914 -0.111 0.000 2.459 149 V HA 0.507 4.628 4.120 0.001 0.000 0.295 149 V C -0.138 175.798 176.094 -0.263 0.000 1.029 149 V CA -0.703 61.493 62.300 -0.172 0.000 0.874 149 V CB 1.034 32.716 31.823 -0.235 0.000 0.985 149 V HN 0.362 nan 8.190 nan 0.000 0.438 150 L N 4.612 125.740 121.223 -0.158 0.000 2.322 150 L HA 0.878 5.219 4.340 0.001 0.000 0.269 150 L C -0.790 175.942 176.870 -0.229 0.000 1.012 150 L CA -1.198 53.498 54.840 -0.239 0.000 0.815 150 L CB 2.076 44.024 42.059 -0.185 0.000 1.295 150 L HN 0.485 nan 8.230 nan 0.000 0.438 151 V N 1.326 120.996 119.914 -0.407 0.000 2.638 151 V HA 0.484 4.604 4.120 0.001 0.000 0.306 151 V C -1.076 174.800 176.094 -0.363 0.000 1.052 151 V CA -0.494 61.700 62.300 -0.177 0.000 0.885 151 V CB 1.891 33.706 31.823 -0.013 0.000 0.999 151 V HN 0.386 nan 8.190 nan 0.000 0.424 152 F N 2.049 122.083 119.950 0.140 0.000 2.520 152 F HA 0.518 5.045 4.527 0.001 0.000 0.322 152 F C -0.006 175.884 175.800 0.149 0.000 1.103 152 F CA -0.757 57.327 58.000 0.140 0.000 0.926 152 F CB 1.767 40.789 39.000 0.038 0.000 1.154 152 F HN 0.431 nan 8.300 nan 0.000 0.453 153 D N 2.487 123.085 120.400 0.330 0.000 2.443 153 D HA 0.045 4.686 4.640 0.001 0.000 0.221 153 D C 0.671 177.128 176.300 0.263 0.000 1.097 153 D CA -0.522 53.578 54.000 0.166 0.000 0.865 153 D CB 0.507 41.344 40.800 0.062 0.000 1.034 153 D HN 0.531 nan 8.370 nan 0.000 0.511 154 Y N 2.094 122.527 120.300 0.221 0.000 2.651 154 Y HA -0.108 4.440 4.550 -0.002 0.000 0.293 154 Y C 1.748 177.749 175.900 0.169 0.000 1.151 154 Y CA 1.342 59.552 58.100 0.183 0.000 1.362 154 Y CB -1.085 37.421 38.460 0.077 0.000 0.973 154 Y HN 0.283 nan 8.280 nan 0.000 0.561 155 T N -3.278 111.331 114.554 0.092 0.000 3.057 155 T HA 0.177 4.527 4.350 0.001 0.000 0.254 155 T C 1.473 176.226 174.700 0.089 0.000 1.094 155 T CA 0.709 62.863 62.100 0.090 0.000 1.088 155 T CB -0.373 68.466 68.868 -0.049 0.000 0.934 155 T HN 0.392 nan 8.240 nan 0.000 0.497 156 K N 0.469 120.923 120.400 0.090 0.000 2.500 156 K HA 0.374 4.694 4.320 0.001 0.000 0.206 156 K C -0.274 176.200 176.600 -0.209 0.000 1.034 156 K CA -0.313 55.946 56.287 -0.046 0.000 1.179 156 K CB -0.786 31.662 32.500 -0.088 0.000 0.884 156 K HN 0.817 nan 8.250 nan 0.000 0.493 157 H N -0.737 118.398 119.070 0.108 0.000 2.806 157 H HA 0.415 4.971 4.556 -0.000 0.000 0.367 157 H C -2.467 172.913 175.328 0.087 0.000 1.136 157 H CA -1.879 54.236 56.048 0.112 0.000 1.178 157 H CB 1.566 31.418 29.762 0.150 0.000 1.718 157 H HN 0.057 nan 8.280 nan 0.000 0.540 158 P HA -0.021 nan 4.420 nan 0.000 0.269 158 P C 0.703 178.057 177.300 0.090 0.000 1.200 158 P CA 0.813 63.978 63.100 0.107 0.000 0.779 158 P CB 0.616 32.374 31.700 0.097 0.000 0.841 159 S N 0.629 116.361 115.700 0.054 0.000 2.343 159 S HA 0.096 4.566 4.470 0.001 0.000 0.219 159 S C 1.154 175.755 174.600 0.003 0.000 1.033 159 S CA 1.846 60.063 58.200 0.029 0.000 1.014 159 S CB -0.738 nan 63.200 nan 0.000 0.915 159 S HN 0.678 nan 8.310 nan 0.000 0.435 160 K N 2.415 122.815 120.400 0.000 0.000 2.156 160 K HA 0.715 5.035 4.320 0.001 0.000 0.250 160 K C -2.984 173.617 176.600 0.002 0.000 0.955 160 K CA -2.082 54.189 56.287 -0.026 0.000 0.855 160 K CB 0.352 32.835 32.500 -0.029 0.000 1.101 160 K HN 0.374 nan 8.250 nan 0.000 0.434 161 P HA 0.111 nan 4.420 nan 0.000 0.274 161 P C -0.668 176.677 177.300 0.075 0.000 1.246 161 P CA -0.326 62.812 63.100 0.063 0.000 0.795 161 P CB 0.626 32.393 31.700 0.112 0.000 1.006 168 N N 5.792 124.614 118.700 0.204 0.000 2.762 168 N HA 0.332 5.072 4.740 0.001 0.000 0.252 168 N C -2.764 172.888 175.510 0.236 0.000 1.269 168 N CA -0.525 52.627 53.050 0.169 0.000 0.799 168 N CB 2.217 40.792 38.487 0.147 0.000 1.173 168 N HN 0.523 nan 8.380 nan 0.000 0.516 169 P HA 0.204 nan 4.420 nan 0.000 0.272 169 P C 0.148 177.357 177.300 -0.152 0.000 1.223 169 P CA -0.085 62.827 63.100 -0.313 0.000 0.784 169 P CB 1.352 32.697 31.700 -0.591 0.000 0.923 170 D N 0.364 120.682 120.400 -0.137 0.000 2.178 170 D HA -0.037 4.603 4.640 0.001 0.000 0.201 170 D C 0.328 176.559 176.300 -0.115 0.000 0.980 170 D CA 1.396 55.363 54.000 -0.056 0.000 0.842 170 D CB -0.055 40.760 40.800 0.024 0.000 0.948 170 D HN 0.241 nan 8.370 nan 0.000 0.472 171 L N -0.483 120.620 121.223 -0.200 0.000 2.422 171 L HA 0.454 4.795 4.340 0.001 0.000 0.264 171 L C -0.543 176.173 176.870 -0.257 0.000 0.984 171 L CA -1.010 53.717 54.840 -0.189 0.000 0.819 171 L CB 2.803 44.764 42.059 -0.163 0.000 1.330 171 L HN -0.201 nan 8.230 nan 0.000 0.410 172 R N 3.251 123.619 120.500 -0.220 0.000 2.387 172 R HA 0.657 4.998 4.340 0.001 0.000 0.314 172 R C -1.659 174.473 176.300 -0.281 0.000 0.958 172 R CA -0.590 55.368 56.100 -0.237 0.000 0.846 172 R CB 1.130 31.333 30.300 -0.161 0.000 1.147 172 R HN 0.598 nan 8.270 nan 0.000 0.447 173 L N 5.749 126.720 121.223 -0.420 0.000 2.265 173 L HA 0.528 4.868 4.340 0.001 0.000 0.289 173 L C 0.099 176.800 176.870 -0.281 0.000 1.033 173 L CA -0.783 53.647 54.840 -0.683 0.000 0.814 173 L CB 1.483 42.571 42.059 -1.617 0.000 1.203 173 L HN 0.589 nan 8.230 nan 0.000 0.423 174 R N 1.506 122.038 120.500 0.054 0.000 2.643 174 R HA 0.763 5.104 4.340 0.001 0.000 0.272 174 R C 0.736 177.254 176.300 0.364 0.000 0.995 174 R CA -0.188 56.021 56.100 0.182 0.000 1.032 174 R CB 1.387 31.741 30.300 0.091 0.000 1.126 174 R HN 0.823 nan 8.270 nan 0.000 0.505 175 G N -0.152 108.749 108.800 0.169 0.000 2.977 175 G HA2 -0.139 3.821 3.960 0.001 0.000 0.211 175 G HA3 -0.139 3.821 3.960 0.001 0.000 0.211 175 G C -0.418 174.407 174.900 -0.125 0.000 0.994 175 G CA -0.547 44.539 45.100 -0.024 0.000 0.795 175 G HN 0.617 nan 8.290 nan 0.000 0.518 176 H N -0.374 118.764 119.070 0.113 0.000 2.525 176 H HA 0.667 5.223 4.556 0.001 0.000 0.340 176 H C 1.147 176.494 175.328 0.032 0.000 1.168 176 H CA 0.609 56.694 56.048 0.061 0.000 1.247 176 H CB 1.681 31.497 29.762 0.090 0.000 1.568 176 H HN 0.242 nan 8.280 nan 0.000 0.536 177 Q N 1.616 121.516 119.800 0.167 0.000 2.246 177 Q HA 0.239 4.580 4.340 0.001 0.000 0.222 177 Q C 0.105 176.134 176.000 0.048 0.000 0.851 177 Q CA 0.405 56.252 55.803 0.074 0.000 0.945 177 Q CB 0.475 29.230 28.738 0.030 0.000 1.122 177 Q HN 0.555 nan 8.270 nan 0.000 0.508 178 K N 0.251 120.681 120.400 0.049 0.000 2.509 178 K HA 0.412 4.733 4.320 0.001 0.000 0.266 178 K C -0.870 175.696 176.600 -0.057 0.000 0.987 178 K CA -0.665 55.620 56.287 -0.004 0.000 0.868 178 K CB 2.226 34.721 32.500 -0.009 0.000 1.421 178 K HN 0.518 nan 8.250 nan 0.000 0.444 179 E N -0.128 120.031 120.200 -0.068 0.000 2.410 179 E HA 0.489 4.839 4.350 0.001 0.000 0.255 179 E C 0.120 176.629 176.600 -0.152 0.000 1.194 179 E CA -0.575 55.751 56.400 -0.123 0.000 0.955 179 E CB 0.707 30.329 29.700 -0.130 0.000 0.988 179 E HN 0.648 nan 8.360 nan 0.000 0.461 180 G N -0.503 108.168 108.800 -0.216 0.000 2.706 180 G HA2 0.348 4.308 3.960 0.001 0.000 0.307 180 G HA3 0.348 4.308 3.960 0.001 0.000 0.307 180 G C -1.118 173.631 174.900 -0.251 0.000 1.307 180 G CA -0.568 44.451 45.100 -0.134 0.000 0.790 180 G HN 0.563 nan 8.290 nan 0.000 0.503 181 Y N -0.105 120.168 120.300 -0.044 0.000 2.652 181 Y HA 0.359 4.909 4.550 0.000 0.000 0.274 181 Y C 2.110 178.002 175.900 -0.014 0.000 1.148 181 Y CA 0.051 58.134 58.100 -0.027 0.000 1.219 181 Y CB 0.107 38.556 38.460 -0.019 0.000 1.337 181 Y HN 0.701 nan 8.280 nan 0.000 0.490 182 G N 1.973 110.861 108.800 0.148 0.000 2.265 182 G HA2 0.301 4.262 3.960 0.001 0.000 0.240 182 G HA3 0.301 4.262 3.960 0.001 0.000 0.240 182 G C -1.028 173.899 174.900 0.045 0.000 1.270 182 G CA 0.368 45.520 45.100 0.086 0.000 0.901 182 G HN 0.159 nan 8.290 nan 0.000 0.507 183 L N 1.256 122.500 121.223 0.036 0.000 2.592 183 L HA 0.679 5.020 4.340 0.001 0.000 0.258 183 L C -0.623 176.249 176.870 0.004 0.000 0.926 183 L CA -0.347 54.488 54.840 -0.008 0.000 0.885 183 L CB 2.375 44.423 42.059 -0.018 0.000 1.380 183 L HN 0.640 nan 8.230 nan 0.000 0.415 184 S N 3.199 118.884 115.700 -0.025 0.000 2.626 184 S HA 0.564 5.035 4.470 0.001 0.000 0.275 184 S C -1.938 172.830 174.600 0.281 0.000 1.175 184 S CA -0.422 57.860 58.200 0.136 0.000 0.982 184 S CB 0.497 63.784 63.200 0.146 0.000 1.093 184 S HN 0.527 nan 8.310 nan 0.000 0.472 185 W N 3.406 124.868 121.300 0.269 0.000 2.316 185 W HA 0.446 5.108 4.660 0.004 0.000 0.321 185 W C 0.798 177.325 176.519 0.013 0.000 1.203 185 W CA -0.430 57.025 57.345 0.184 0.000 1.214 185 W CB 0.599 30.078 29.460 0.032 0.000 1.169 185 W HN 0.568 nan 8.180 nan 0.000 0.561 186 N N 4.415 123.011 118.700 -0.173 0.000 2.452 186 N HA 0.081 4.821 4.740 0.001 0.000 0.266 186 N C -1.522 173.802 175.510 -0.309 0.000 1.175 186 N CA -1.213 51.322 53.050 -0.859 0.000 0.945 186 N CB 1.309 38.918 38.487 -1.463 0.000 1.063 186 N HN 0.132 nan 8.380 nan 0.000 0.472 187 P HA 0.110 nan 4.420 nan 0.000 0.249 187 P C -0.059 177.148 177.300 -0.156 0.000 1.229 187 P CA 0.479 63.503 63.100 -0.125 0.000 0.788 187 P CB 0.557 32.212 31.700 -0.074 0.000 1.072 188 N N -0.502 118.060 118.700 -0.229 0.000 2.273 188 N HA 0.169 4.910 4.740 0.001 0.000 0.192 188 N C 0.203 175.567 175.510 -0.244 0.000 1.132 188 N CA 0.232 53.157 53.050 -0.207 0.000 0.887 188 N CB 1.065 39.439 38.487 -0.188 0.000 1.048 188 N HN 0.207 nan 8.380 nan 0.000 0.490 189 L N 1.013 122.028 121.223 -0.346 0.000 2.406 189 L HA 0.285 4.626 4.340 0.001 0.000 0.270 189 L C -0.046 176.723 176.870 -0.168 0.000 0.982 189 L CA -0.446 54.163 54.840 -0.385 0.000 0.843 189 L CB 2.296 43.837 42.059 -0.863 0.000 1.225 189 L HN -0.156 nan 8.230 nan 0.000 0.412 190 S N 1.856 117.544 115.700 -0.021 0.000 2.525 190 S HA 0.343 4.813 4.470 0.001 0.000 0.285 190 S C 1.195 175.925 174.600 0.217 0.000 1.283 190 S CA 1.013 59.242 58.200 0.048 0.000 1.072 190 S CB 0.376 63.581 63.200 0.008 0.000 0.867 190 S HN 1.026 nan 8.310 nan 0.000 0.492 191 G N 3.862 112.804 108.800 0.235 0.000 2.159 191 G HA2 -0.206 3.755 3.960 0.001 0.000 0.256 191 G HA3 -0.206 3.755 3.960 0.001 0.000 0.256 191 G C -0.294 174.887 174.900 0.469 0.000 0.977 191 G CA 0.363 45.699 45.100 0.394 0.000 0.652 191 G HN 0.844 nan 8.290 nan 0.000 0.531 192 H N -0.708 118.512 119.070 0.250 0.000 2.652 192 H HA 0.633 5.189 4.556 0.000 0.000 0.298 192 H C 0.133 175.667 175.328 0.343 0.000 1.076 192 H CA -0.458 55.719 56.048 0.216 0.000 1.360 192 H CB 1.404 31.159 29.762 -0.012 0.000 1.421 192 H HN 0.325 nan 8.280 nan 0.000 0.464 193 L N 4.400 125.849 121.223 0.378 0.000 2.346 193 L HA 0.504 4.844 4.340 0.001 0.000 0.276 193 L C -1.449 175.546 176.870 0.209 0.000 1.006 193 L CA -0.501 54.409 54.840 0.117 0.000 0.817 193 L CB 1.192 43.050 42.059 -0.335 0.000 1.272 193 L HN 0.564 nan 8.230 nan 0.000 0.421 194 L N 3.356 124.616 121.223 0.061 0.000 2.346 194 L HA 0.739 5.079 4.340 0.001 0.000 0.274 194 L C -0.410 176.418 176.870 -0.069 0.000 1.007 194 L CA -0.478 54.242 54.840 -0.199 0.000 0.818 194 L CB 2.106 43.749 42.059 -0.694 0.000 1.284 194 L HN 0.711 nan 8.230 nan 0.000 0.424 195 S N 1.791 117.498 115.700 0.012 0.000 2.547 195 S HA 0.844 5.315 4.470 0.001 0.000 0.281 195 S C -0.943 173.738 174.600 0.136 0.000 1.118 195 S CA -0.451 57.848 58.200 0.166 0.000 0.947 195 S CB 1.765 65.283 63.200 0.529 0.000 1.053 195 S HN 0.697 nan 8.310 nan 0.000 0.482 196 A N 2.643 125.486 122.820 0.039 0.000 2.312 196 A HA 0.865 5.186 4.320 0.001 0.000 0.328 196 A C 0.001 177.509 177.584 -0.127 0.000 1.158 196 A CA -0.605 51.441 52.037 0.015 0.000 0.821 196 A CB 1.413 20.434 19.000 0.035 0.000 1.170 196 A HN 1.068 nan 8.150 nan 0.000 0.490 197 S N -0.014 115.608 115.700 -0.130 0.000 2.569 197 S HA 0.434 4.904 4.470 0.001 0.000 0.280 197 S C -0.309 174.285 174.600 -0.011 0.000 1.111 197 S CA -0.552 57.514 58.200 -0.223 0.000 0.887 197 S CB 1.358 64.217 63.200 -0.568 0.000 1.095 197 S HN 0.559 nan 8.310 nan 0.000 0.476 198 D N 1.643 122.046 120.400 0.005 0.000 2.384 198 D HA -0.041 4.599 4.640 0.001 0.000 0.222 198 D C 1.038 177.416 176.300 0.130 0.000 0.976 198 D CA 1.050 55.102 54.000 0.087 0.000 0.915 198 D CB -0.129 40.708 40.800 0.061 0.000 0.896 198 D HN 0.746 nan 8.370 nan 0.000 0.523 199 D N -1.266 119.176 120.400 0.071 0.000 2.349 199 D HA -0.108 4.532 4.640 0.001 0.000 0.224 199 D C 0.188 176.518 176.300 0.051 0.000 1.029 199 D CA 0.149 54.145 54.000 -0.008 0.000 0.879 199 D CB -0.613 40.201 40.800 0.023 0.000 0.906 199 D HN 0.407 nan 8.370 nan 0.000 0.528 200 H N -2.149 116.965 119.070 0.072 0.000 3.642 200 H HA -0.159 4.398 4.556 0.001 0.000 0.185 200 H C -0.199 175.217 175.328 0.146 0.000 0.992 200 H CA 0.730 56.843 56.048 0.107 0.000 1.216 200 H CB -2.139 27.687 29.762 0.106 0.000 1.055 200 H HN 0.468 nan 8.280 nan 0.000 0.351 201 T N -0.358 114.346 114.554 0.250 0.000 2.925 201 T HA 0.695 5.045 4.350 0.001 0.000 0.285 201 T C 0.146 174.975 174.700 0.214 0.000 1.021 201 T CA -0.907 61.311 62.100 0.197 0.000 1.042 201 T CB 2.552 71.497 68.868 0.129 0.000 1.037 201 T HN 0.222 nan 8.240 nan 0.000 0.481 202 I N 1.324 121.967 120.570 0.121 0.000 2.354 202 I HA 0.396 4.567 4.170 0.001 0.000 0.292 202 I C -0.067 176.008 176.117 -0.070 0.000 0.989 202 I CA -0.602 60.735 61.300 0.061 0.000 1.188 202 I CB 1.262 39.213 38.000 -0.083 0.000 1.342 202 I HN 0.708 nan 8.210 nan 0.000 0.457 203 C N 6.203 125.351 119.300 -0.254 0.000 2.366 203 C HA 0.691 5.151 4.460 0.001 0.000 0.345 203 C C -0.288 174.246 174.990 -0.760 0.000 1.209 203 C CA -0.506 58.066 59.018 -0.745 0.000 2.050 203 C CB 1.255 28.136 27.740 -1.432 0.000 2.359 203 C HN 0.568 nan 8.230 nan 0.000 0.527 204 L N 3.653 124.414 121.223 -0.769 0.000 2.362 204 L HA 0.724 5.065 4.340 0.001 0.000 0.275 204 L C -1.388 175.115 176.870 -0.612 0.000 0.998 204 L CA -0.391 54.183 54.840 -0.443 0.000 0.820 204 L CB 0.778 42.810 42.059 -0.044 0.000 1.270 204 L HN 0.704 nan 8.230 nan 0.000 0.415 205 W N 2.912 124.186 121.300 -0.043 0.000 2.819 205 W HA 0.318 4.978 4.660 0.001 0.000 0.337 205 W C -0.892 175.559 176.519 -0.114 0.000 1.077 205 W CA -0.695 56.604 57.345 -0.077 0.000 1.226 205 W CB 2.121 31.529 29.460 -0.087 0.000 1.419 205 W HN 0.463 nan 8.180 nan 0.000 0.502 206 D N 2.845 123.267 120.400 0.036 0.000 2.473 206 D HA 0.188 4.828 4.640 0.001 0.000 0.226 206 D C 1.081 177.379 176.300 -0.002 0.000 1.089 206 D CA -0.354 53.524 54.000 -0.203 0.000 0.883 206 D CB 0.449 41.013 40.800 -0.393 0.000 1.029 206 D HN 0.350 nan 8.370 nan 0.000 0.517 207 I N 0.997 121.624 120.570 0.095 0.000 2.830 207 I HA -0.083 4.087 4.170 0.001 0.000 0.263 207 I C 1.511 177.667 176.117 0.065 0.000 1.230 207 I CA 0.703 62.063 61.300 0.100 0.000 1.480 207 I CB -0.138 37.959 38.000 0.162 0.000 1.095 207 I HN 0.187 nan 8.210 nan 0.000 0.455 208 S N 1.566 117.300 115.700 0.058 0.000 2.481 208 S HA 0.154 4.625 4.470 0.001 0.000 0.231 208 S C 2.002 176.621 174.600 0.031 0.000 0.996 208 S CA 0.473 58.702 58.200 0.049 0.000 0.942 208 S CB -0.300 62.945 63.200 0.075 0.000 0.768 208 S HN 0.568 nan 8.310 nan 0.000 0.520 209 A N 1.062 123.893 122.820 0.019 0.000 2.178 209 A HA 0.465 4.785 4.320 0.001 0.000 0.211 209 A C 0.794 178.388 177.584 0.016 0.000 1.157 209 A CA -0.043 52.004 52.037 0.017 0.000 0.780 209 A CB -0.304 18.701 19.000 0.009 0.000 0.828 209 A HN 0.388 nan 8.150 nan 0.000 0.476 210 V N 3.101 123.025 119.914 0.018 0.000 2.508 210 V HA 0.172 4.292 4.120 0.001 0.000 0.281 210 V C -1.905 174.192 176.094 0.006 0.000 1.041 210 V CA -1.567 60.740 62.300 0.012 0.000 1.016 210 V CB 0.241 32.069 31.823 0.008 0.000 0.984 210 V HN 0.367 nan 8.190 nan 0.000 0.478 211 P HA 0.005 nan 4.420 nan 0.000 0.265 211 P C 0.713 178.010 177.300 -0.006 0.000 1.187 211 P CA -0.191 62.908 63.100 -0.002 0.000 0.766 211 P CB 0.800 32.498 31.700 -0.003 0.000 0.820 212 K N 3.017 123.413 120.400 -0.006 0.000 2.071 212 K HA -0.289 4.031 4.320 0.001 0.000 0.217 212 K C 1.944 178.536 176.600 -0.014 0.000 1.054 212 K CA 2.813 59.094 56.287 -0.010 0.000 0.937 212 K CB -0.735 31.759 32.500 -0.010 0.000 0.719 212 K HN 0.593 nan 8.250 nan 0.000 0.454 213 E N 0.073 120.265 120.200 -0.014 0.000 2.479 213 E HA 0.201 4.551 4.350 0.001 0.000 0.193 213 E C 0.607 177.195 176.600 -0.019 0.000 1.049 213 E CA 0.299 56.689 56.400 -0.017 0.000 0.870 213 E CB -0.199 nan 29.700 nan 0.000 0.944 213 E HN 0.549 nan 8.360 nan 0.000 0.492 214 G N 0.768 109.557 108.800 -0.018 0.000 2.365 214 G HA2 0.325 4.286 3.960 0.001 0.000 0.249 214 G HA3 0.325 4.286 3.960 0.001 0.000 0.249 214 G C 0.652 175.532 174.900 -0.032 0.000 1.288 214 G CA -0.333 44.754 45.100 -0.021 0.000 0.887 214 G HN 0.178 nan 8.290 nan 0.000 0.524 215 K N 1.311 121.687 120.400 -0.039 0.000 2.402 215 K HA 0.204 4.524 4.320 0.001 0.000 0.204 215 K C -0.185 176.371 176.600 -0.074 0.000 1.056 215 K CA -0.016 56.237 56.287 -0.057 0.000 1.069 215 K CB 1.542 34.012 32.500 -0.050 0.000 0.888 215 K HN 0.302 nan 8.250 nan 0.000 0.546 216 V N 1.604 121.482 119.914 -0.060 0.000 2.686 216 V HA 0.362 4.483 4.120 0.001 0.000 0.306 216 V C -0.939 175.126 176.094 -0.048 0.000 1.065 216 V CA -0.918 61.343 62.300 -0.065 0.000 0.894 216 V CB 2.598 34.394 31.823 -0.044 0.000 1.004 216 V HN -0.206 nan 8.190 nan 0.000 0.424 217 V N 3.220 123.097 119.914 -0.063 0.000 2.525 217 V HA 0.465 4.586 4.120 0.001 0.000 0.299 217 V C -0.719 175.449 176.094 0.122 0.000 1.034 217 V CA -0.811 61.492 62.300 0.006 0.000 0.863 217 V CB 2.004 33.799 31.823 -0.047 0.000 0.999 217 V HN 0.819 nan 8.190 nan 0.000 0.423 218 D N 3.030 123.526 120.400 0.159 0.000 2.341 218 D HA 0.441 5.082 4.640 0.001 0.000 0.245 218 D C 0.478 176.934 176.300 0.260 0.000 1.106 218 D CA 0.052 54.171 54.000 0.199 0.000 0.905 218 D CB 2.014 42.856 40.800 0.070 0.000 1.202 218 D HN 0.758 nan 8.370 nan 0.000 0.426 219 A N 2.163 125.033 122.820 0.083 0.000 2.548 219 A HA -0.062 4.258 4.320 0.001 0.000 0.247 219 A C 1.488 178.889 177.584 -0.305 0.000 1.067 219 A CA 0.078 51.812 52.037 -0.506 0.000 0.757 219 A CB 0.221 18.810 19.000 -0.684 0.000 0.996 219 A HN 0.632 nan 8.150 nan 0.000 0.504 220 K N 1.218 121.432 120.400 -0.309 0.000 2.057 220 K HA -0.066 4.255 4.320 0.001 0.000 0.207 220 K C -0.142 176.317 176.600 -0.235 0.000 1.049 220 K CA 1.763 57.942 56.287 -0.180 0.000 0.931 220 K CB 0.014 32.452 32.500 -0.104 0.000 0.714 220 K HN 0.763 nan 8.250 nan 0.000 0.440 221 T N -0.008 114.335 114.554 -0.352 0.000 2.923 221 T HA 0.469 4.820 4.350 0.001 0.000 0.311 221 T C -0.934 173.412 174.700 -0.590 0.000 1.183 221 T CA -0.699 61.122 62.100 -0.464 0.000 1.020 221 T CB 2.002 70.555 68.868 -0.524 0.000 1.165 221 T HN 0.015 nan 8.240 nan 0.000 0.482 222 I N 2.386 122.581 120.570 -0.624 0.000 2.418 222 I HA 0.446 4.617 4.170 0.001 0.000 0.287 222 I C -1.155 174.606 176.117 -0.593 0.000 1.008 222 I CA -0.767 60.230 61.300 -0.504 0.000 1.104 222 I CB 1.284 39.084 38.000 -0.333 0.000 1.264 222 I HN 0.526 nan 8.210 nan 0.000 0.438 223 F N 3.556 123.313 119.950 -0.321 0.000 2.405 223 F HA 0.277 4.805 4.527 0.001 0.000 0.355 223 F C 1.367 177.011 175.800 -0.260 0.000 1.121 223 F CA -0.484 57.248 58.000 -0.446 0.000 1.112 223 F CB 1.509 39.915 39.000 -0.990 0.000 1.126 223 F HN 0.459 nan 8.300 nan 0.000 0.481 224 T N -1.895 112.697 114.554 0.063 0.000 3.132 224 T HA 0.188 4.538 4.350 0.001 0.000 0.274 224 T C 1.752 176.603 174.700 0.252 0.000 1.011 224 T CA 0.250 62.436 62.100 0.143 0.000 0.899 224 T CB 0.146 69.061 68.868 0.079 0.000 1.089 224 T HN 0.666 nan 8.240 nan 0.000 0.543 225 G N 0.800 109.874 108.800 0.456 0.000 2.450 225 G HA2 -0.076 3.884 3.960 0.001 0.000 0.220 225 G HA3 -0.076 3.884 3.960 0.001 0.000 0.220 225 G C 0.470 175.458 174.900 0.148 0.000 1.130 225 G CA 0.348 45.654 45.100 0.344 0.000 0.760 225 G HN 0.666 nan 8.290 nan 0.000 0.557 226 H N -0.788 118.449 119.070 0.278 0.000 2.615 226 H HA 0.353 4.909 4.556 0.001 0.000 0.363 226 H C 1.304 176.677 175.328 0.076 0.000 1.148 226 H CA 0.648 56.784 56.048 0.146 0.000 1.401 226 H CB 1.245 31.090 29.762 0.138 0.000 1.461 226 H HN 0.119 nan 8.280 nan 0.000 0.588 227 T N -0.847 113.785 114.554 0.130 0.000 3.084 227 T HA 0.626 4.977 4.350 0.001 0.000 0.270 227 T C 0.280 174.791 174.700 -0.314 0.000 1.008 227 T CA -0.020 62.084 62.100 0.008 0.000 0.900 227 T CB 0.280 69.174 68.868 0.043 0.000 1.084 227 T HN 0.604 nan 8.240 nan 0.000 0.538 228 A N 0.370 122.845 122.820 -0.575 0.000 2.568 228 A HA 0.725 5.045 4.320 0.001 0.000 0.291 228 A C -0.613 176.582 177.584 -0.647 0.000 1.159 228 A CA -0.782 50.758 52.037 -0.828 0.000 0.679 228 A CB 0.696 19.518 19.000 -0.297 0.000 1.285 228 A HN 0.192 nan 8.150 nan 0.000 0.428 229 V N 0.861 120.626 119.914 -0.247 0.000 2.678 229 V HA 0.051 4.171 4.120 0.001 0.000 0.304 229 V C 0.170 176.224 176.094 -0.066 0.000 1.086 229 V CA 0.525 62.834 62.300 0.015 0.000 1.246 229 V CB 0.499 32.352 31.823 0.049 0.000 0.861 229 V HN 0.541 nan 8.190 nan 0.000 0.491 230 V N 6.705 126.616 119.914 -0.005 0.000 2.406 230 V HA 0.240 4.360 4.120 0.001 0.000 0.272 230 V C 0.979 177.067 176.094 -0.010 0.000 1.043 230 V CA -0.291 61.973 62.300 -0.061 0.000 0.915 230 V CB 1.297 33.144 31.823 0.040 0.000 0.988 230 V HN 0.932 nan 8.190 nan 0.000 0.466 231 E N 2.207 122.387 120.200 -0.033 0.000 2.127 231 E HA 0.119 4.470 4.350 0.001 0.000 0.191 231 E C 0.014 176.645 176.600 0.052 0.000 0.964 231 E CA 0.624 57.035 56.400 0.019 0.000 0.832 231 E CB 0.510 30.201 29.700 -0.016 0.000 0.790 231 E HN 0.753 nan 8.360 nan 0.000 0.465 232 D N -0.959 119.466 120.400 0.041 0.000 2.655 232 D HA 0.328 4.969 4.640 0.001 0.000 0.229 232 D C -1.767 174.583 176.300 0.084 0.000 1.229 232 D CA -0.544 53.495 54.000 0.066 0.000 0.807 232 D CB 2.514 43.351 40.800 0.063 0.000 1.514 232 D HN -0.172 nan 8.370 nan 0.000 0.444 233 V N 1.226 121.188 119.914 0.080 0.000 2.888 233 V HA 0.837 4.958 4.120 0.001 0.000 0.309 233 V C -1.543 174.605 176.094 0.090 0.000 1.114 233 V CA -0.193 62.154 62.300 0.078 0.000 0.940 233 V CB 1.974 33.767 31.823 -0.051 0.000 1.021 233 V HN 0.534 nan 8.190 nan 0.000 0.426 234 S N 5.212 121.022 115.700 0.184 0.000 2.566 234 S HA 0.566 5.036 4.470 0.001 0.000 0.273 234 S C -1.405 173.424 174.600 0.381 0.000 1.157 234 S CA -0.585 57.785 58.200 0.282 0.000 0.938 234 S CB 0.900 64.335 63.200 0.393 0.000 1.087 234 S HN 0.709 nan 8.310 nan 0.000 0.474 235 W N 3.789 125.238 121.300 0.248 0.000 2.137 235 W HA 0.279 4.940 4.660 0.001 0.000 0.344 235 W C 1.346 177.829 176.519 -0.061 0.000 1.286 235 W CA -0.001 57.441 57.345 0.161 0.000 1.240 235 W CB 0.285 29.795 29.460 0.083 0.000 1.141 235 W HN 0.628 nan 8.180 nan 0.000 0.579 236 H N 2.329 121.325 119.070 -0.124 0.000 2.757 236 H HA 0.033 4.590 4.556 0.001 0.000 0.370 236 H C 0.976 176.183 175.328 -0.201 0.000 1.172 236 H CA 0.595 56.277 56.048 -0.609 0.000 1.426 236 H CB 0.953 30.463 29.762 -0.419 0.000 1.438 236 H HN 0.446 nan 8.280 nan 0.000 0.612 237 L N 3.750 124.670 121.223 -0.505 0.000 2.341 237 L HA -0.081 4.260 4.340 0.001 0.000 0.214 237 L C 1.964 178.740 176.870 -0.156 0.000 1.115 237 L CA 0.423 55.113 54.840 -0.250 0.000 0.820 237 L CB 0.090 41.982 42.059 -0.278 0.000 0.944 237 L HN 0.472 nan 8.230 nan 0.000 0.452 238 L N -2.097 119.106 121.223 -0.033 0.000 2.526 238 L HA 0.251 4.591 4.340 0.001 0.000 0.210 238 L C 0.807 177.555 176.870 -0.204 0.000 1.048 238 L CA 0.394 55.140 54.840 -0.156 0.000 0.852 238 L CB 0.284 42.164 42.059 -0.299 0.000 1.128 238 L HN 0.074 nan 8.230 nan 0.000 0.482 239 H N 2.129 121.273 119.070 0.123 0.000 2.705 239 H HA 0.205 4.762 4.556 0.002 0.000 0.291 239 H C 0.589 175.929 175.328 0.020 0.000 1.085 239 H CA 0.117 56.132 56.048 -0.056 0.000 1.357 239 H CB 1.110 30.709 29.762 -0.271 0.000 1.419 239 H HN 0.344 nan 8.280 nan 0.000 0.462 240 E N 1.476 121.725 120.200 0.081 0.000 2.268 240 E HA -0.091 4.260 4.350 0.001 0.000 0.195 240 E C 0.763 177.433 176.600 0.116 0.000 0.995 240 E CA 0.525 56.915 56.400 -0.017 0.000 0.836 240 E CB 0.037 29.666 29.700 -0.118 0.000 0.763 240 E HN 0.231 nan 8.360 nan 0.000 0.491 241 S N 0.341 116.171 115.700 0.217 0.000 2.524 241 S HA 0.112 4.582 4.470 0.001 0.000 0.216 241 S C 0.447 175.281 174.600 0.390 0.000 0.987 241 S CA -0.363 58.022 58.200 0.308 0.000 0.909 241 S CB 0.044 63.344 63.200 0.166 0.000 0.781 241 S HN 0.193 nan 8.310 nan 0.000 0.521 242 L N 2.492 123.934 121.223 0.364 0.000 2.313 242 L HA 0.704 5.045 4.340 0.001 0.000 0.283 242 L C -0.946 176.136 176.870 0.354 0.000 1.013 242 L CA -1.305 53.660 54.840 0.209 0.000 0.816 242 L CB 0.271 42.328 42.059 -0.003 0.000 1.236 242 L HN 0.161 nan 8.230 nan 0.000 0.419 243 F N 2.106 122.093 119.950 0.060 0.000 2.643 243 F HA 0.979 5.507 4.527 0.001 0.000 0.314 243 F C -0.056 175.887 175.800 0.237 0.000 1.096 243 F CA -0.740 57.270 58.000 0.016 0.000 0.953 243 F CB 1.336 40.048 39.000 -0.480 0.000 1.345 243 F HN 0.673 nan 8.300 nan 0.000 0.468 244 G N 0.054 109.213 108.800 0.598 0.000 2.473 244 G HA2 0.626 4.587 3.960 0.001 0.000 0.321 244 G HA3 0.626 4.587 3.960 0.001 0.000 0.321 244 G C -1.660 173.505 174.900 0.443 0.000 1.200 244 G CA -0.652 44.717 45.100 0.448 0.000 0.963 244 G HN 1.199 nan 8.290 nan 0.000 0.483 245 S N -1.445 114.484 115.700 0.382 0.000 2.564 245 S HA 0.794 5.265 4.470 0.001 0.000 0.274 245 S C -0.732 174.056 174.600 0.314 0.000 1.124 245 S CA -0.439 58.001 58.200 0.399 0.000 0.869 245 S CB 1.678 65.236 63.200 0.596 0.000 1.105 245 S HN 1.817 nan 8.310 nan 0.000 0.472 246 V N -1.293 118.714 119.914 0.156 0.000 2.925 246 V HA 1.064 5.184 4.120 0.001 0.000 0.311 246 V C -0.144 175.834 176.094 -0.194 0.000 1.104 246 V CA -0.403 61.908 62.300 0.018 0.000 0.954 246 V CB 0.810 32.645 31.823 0.020 0.000 1.022 246 V HN 1.739 nan 8.190 nan 0.000 0.427 247 A N 1.845 124.481 122.820 -0.307 0.000 2.552 247 A HA 0.780 5.101 4.320 0.001 0.000 0.288 247 A C 0.116 177.584 177.584 -0.193 0.000 1.193 247 A CA -0.188 51.614 52.037 -0.391 0.000 0.713 247 A CB 1.386 19.849 19.000 -0.895 0.000 1.305 247 A HN 0.745 nan 8.150 nan 0.000 0.424 248 D N 0.516 120.819 120.400 -0.162 0.000 2.264 248 D HA -0.080 4.561 4.640 0.001 0.000 0.208 248 D C 0.928 177.185 176.300 -0.073 0.000 0.966 248 D CA 1.647 55.589 54.000 -0.098 0.000 0.864 248 D CB -0.079 40.674 40.800 -0.078 0.000 0.933 248 D HN 0.648 nan 8.370 nan 0.000 0.499 249 D N 0.173 120.526 120.400 -0.077 0.000 2.392 249 D HA -0.148 4.493 4.640 0.001 0.000 0.228 249 D C 0.356 176.663 176.300 0.011 0.000 1.003 249 D CA 0.293 54.282 54.000 -0.019 0.000 0.917 249 D CB -0.309 40.504 40.800 0.022 0.000 0.890 249 D HN 0.156 nan 8.370 nan 0.000 0.532 250 Q N -2.044 117.759 119.800 0.005 0.000 2.429 250 Q HA -0.182 4.158 4.340 0.001 0.000 0.232 250 Q C -0.604 175.427 176.000 0.050 0.000 0.724 250 Q CA 0.922 56.749 55.803 0.040 0.000 1.287 250 Q CB -1.571 27.195 28.738 0.045 0.000 1.429 250 Q HN 0.336 nan 8.270 nan 0.000 0.721 251 K N 0.631 121.063 120.400 0.054 0.000 2.123 251 K HA 0.612 4.932 4.320 0.001 0.000 0.259 251 K C -0.751 175.888 176.600 0.064 0.000 0.960 251 K CA -0.726 55.593 56.287 0.053 0.000 0.872 251 K CB 1.297 33.861 32.500 0.106 0.000 1.079 251 K HN 0.068 nan 8.250 nan 0.000 0.440 252 L N 2.951 124.127 121.223 -0.077 0.000 2.309 252 L HA 0.513 4.854 4.340 0.001 0.000 0.282 252 L C -1.207 175.578 176.870 -0.141 0.000 1.036 252 L CA 0.035 54.802 54.840 -0.121 0.000 0.806 252 L CB 0.974 42.793 42.059 -0.400 0.000 1.220 252 L HN 0.591 nan 8.230 nan 0.000 0.429 253 M N 5.854 125.400 119.600 -0.090 0.000 2.326 253 M HA 0.457 4.938 4.480 0.001 0.000 0.306 253 M C -1.268 174.823 176.300 -0.350 0.000 1.054 253 M CA -0.642 54.453 55.300 -0.340 0.000 0.922 253 M CB 2.177 34.470 32.600 -0.511 0.000 1.632 253 M HN 0.378 nan 8.290 nan 0.000 0.436 254 I N 2.227 122.547 120.570 -0.416 0.000 2.339 254 I HA 0.349 4.519 4.170 0.001 0.000 0.290 254 I C -1.065 174.729 176.117 -0.539 0.000 0.994 254 I CA -0.350 60.786 61.300 -0.273 0.000 1.191 254 I CB 0.735 38.737 38.000 0.003 0.000 1.343 254 I HN 0.723 nan 8.210 nan 0.000 0.458 255 W N 4.419 125.333 121.300 -0.643 0.000 2.627 255 W HA 0.400 5.060 4.660 0.001 0.000 0.339 255 W C 0.007 176.155 176.519 -0.619 0.000 1.058 255 W CA -0.410 56.428 57.345 -0.845 0.000 1.223 255 W CB 1.217 29.576 29.460 -1.836 0.000 1.389 255 W HN 0.319 nan 8.180 nan 0.000 0.541 256 D N 0.800 121.167 120.400 -0.055 0.000 2.462 256 D HA 0.098 4.738 4.640 0.001 0.000 0.245 256 D C 1.153 177.579 176.300 0.210 0.000 1.122 256 D CA -0.250 53.780 54.000 0.049 0.000 0.864 256 D CB 1.307 42.107 40.800 0.000 0.000 1.098 256 D HN 0.459 nan 8.370 nan 0.000 0.541 257 T N 1.389 116.132 114.554 0.315 0.000 2.977 257 T HA -0.118 4.233 4.350 0.001 0.000 0.271 257 T C 1.486 176.366 174.700 0.300 0.000 1.105 257 T CA 0.774 63.139 62.100 0.442 0.000 1.116 257 T CB -0.038 69.148 68.868 0.530 0.000 0.878 257 T HN 0.323 nan 8.240 nan 0.000 0.509 258 R N 1.168 121.789 120.500 0.202 0.000 2.276 258 R HA 0.220 4.560 4.340 0.001 0.000 0.203 258 R C 1.293 177.660 176.300 0.112 0.000 1.017 258 R CA 0.224 56.405 56.100 0.134 0.000 1.010 258 R CB -0.072 30.281 30.300 0.089 0.000 0.900 258 R HN 0.332 nan 8.270 nan 0.000 0.469 259 S N 0.140 115.921 115.700 0.135 0.000 2.548 259 S HA 0.128 4.598 4.470 0.001 0.000 0.277 259 S C 1.192 175.861 174.600 0.115 0.000 1.315 259 S CA 0.302 58.567 58.200 0.109 0.000 1.050 259 S CB 0.949 64.216 63.200 0.112 0.000 0.918 259 S HN 0.451 nan 8.310 nan 0.000 0.497 260 N N 3.841 122.581 118.700 0.066 0.000 2.376 260 N HA -0.016 4.725 4.740 0.001 0.000 0.177 260 N C 0.748 176.279 175.510 0.035 0.000 1.024 260 N CA 0.515 53.589 53.050 0.040 0.000 0.893 260 N CB -0.495 38.004 38.487 0.020 0.000 0.980 260 N HN 0.664 nan 8.380 nan 0.000 0.439 261 N N 1.586 120.320 118.700 0.056 0.000 2.508 261 N HA -0.007 4.733 4.740 0.001 0.000 0.253 261 N C 0.882 176.474 175.510 0.138 0.000 1.145 261 N CA 0.448 53.536 53.050 0.064 0.000 0.973 261 N CB 0.421 38.937 38.487 0.047 0.000 1.305 261 N HN 0.510 nan 8.380 nan 0.000 0.506 262 T N -1.114 113.487 114.554 0.078 0.000 3.194 262 T HA -0.041 4.309 4.350 0.001 0.000 0.251 262 T C 1.415 176.239 174.700 0.207 0.000 1.132 262 T CA 0.557 62.705 62.100 0.080 0.000 1.028 262 T CB -0.199 68.489 68.868 -0.301 0.000 0.976 262 T HN 0.332 nan 8.240 nan 0.000 0.535 263 S N -0.811 115.013 115.700 0.207 0.000 2.511 263 S HA 0.444 4.914 4.470 0.001 0.000 0.214 263 S C 0.686 175.432 174.600 0.243 0.000 0.997 263 S CA -0.177 58.152 58.200 0.215 0.000 0.908 263 S CB -0.162 63.097 63.200 0.099 0.000 0.803 263 S HN 0.824 nan 8.310 nan 0.000 0.504 264 K N 2.593 123.109 120.400 0.194 0.000 2.426 264 K HA 0.780 5.101 4.320 0.001 0.000 0.254 264 K C -3.373 173.056 176.600 -0.285 0.000 0.936 264 K CA -2.300 53.953 56.287 -0.057 0.000 0.801 264 K CB 0.524 32.981 32.500 -0.072 0.000 1.139 264 K HN 0.262 nan 8.250 nan 0.000 0.424 265 P HA 0.190 nan 4.420 nan 0.000 0.274 265 P C 0.642 177.557 177.300 -0.640 0.000 1.246 265 P CA -0.139 62.209 63.100 -1.253 0.000 0.795 265 P CB 1.793 32.555 31.700 -1.563 0.000 1.006 266 S N 0.089 115.444 115.700 -0.575 0.000 2.368 266 S HA -0.053 4.417 4.470 0.001 0.000 0.224 266 S C 0.693 174.844 174.600 -0.748 0.000 1.029 266 S CA 0.804 58.691 58.200 -0.522 0.000 0.988 266 S CB -0.399 62.552 63.200 -0.415 0.000 0.838 266 S HN 0.504 nan 8.310 nan 0.000 0.462 267 H N -0.886 117.989 119.070 -0.326 0.000 2.907 267 H HA 0.618 5.174 4.556 0.001 0.000 0.361 267 H C -1.268 173.848 175.328 -0.354 0.000 1.194 267 H CA -0.651 55.235 56.048 -0.270 0.000 1.152 267 H CB 1.515 31.164 29.762 -0.189 0.000 1.867 267 H HN 0.213 nan 8.280 nan 0.000 0.561 268 S N 1.148 116.765 115.700 -0.138 0.000 2.626 268 S HA 0.392 4.863 4.470 0.001 0.000 0.275 268 S C -1.144 173.361 174.600 -0.159 0.000 1.175 268 S CA -0.687 57.388 58.200 -0.207 0.000 0.982 268 S CB 0.286 63.345 63.200 -0.235 0.000 1.093 268 S HN 0.561 nan 8.310 nan 0.000 0.472 269 V N 1.407 121.191 119.914 -0.216 0.000 2.715 269 V HA 0.694 4.814 4.120 0.001 0.000 0.310 269 V C -0.575 175.419 176.094 -0.168 0.000 1.054 269 V CA -0.869 61.306 62.300 -0.208 0.000 0.928 269 V CB 1.831 33.440 31.823 -0.356 0.000 1.007 269 V HN 0.755 nan 8.190 nan 0.000 0.437 270 D N 3.241 123.594 120.400 -0.079 0.000 2.383 270 D HA 0.402 5.042 4.640 0.001 0.000 0.245 270 D C 1.057 177.355 176.300 -0.003 0.000 1.263 270 D CA 0.644 54.628 54.000 -0.026 0.000 0.936 270 D CB 1.622 42.425 40.800 0.005 0.000 1.053 270 D HN 0.849 nan 8.370 nan 0.000 0.507 271 A N 3.203 126.000 122.820 -0.037 0.000 1.897 271 A HA -0.055 4.266 4.320 0.001 0.000 0.215 271 A C 0.538 178.075 177.584 -0.078 0.000 1.181 271 A CA 1.234 53.266 52.037 -0.008 0.000 0.620 271 A CB 0.022 18.996 19.000 -0.044 0.000 0.821 271 A HN 0.610 nan 8.150 nan 0.000 0.443 272 H N -3.830 115.317 119.070 0.129 0.000 2.966 272 H HA 0.398 4.954 4.556 0.001 0.000 0.330 272 H C 0.497 175.849 175.328 0.040 0.000 1.292 272 H CA 0.085 56.185 56.048 0.087 0.000 1.127 272 H CB 1.339 31.138 29.762 0.062 0.000 1.863 272 H HN 0.054 nan 8.280 nan 0.000 0.543 273 T N -1.659 113.003 114.554 0.180 0.000 3.145 273 T HA 0.720 5.070 4.350 0.001 0.000 0.255 273 T C 0.422 175.154 174.700 0.053 0.000 1.039 273 T CA 0.387 62.538 62.100 0.085 0.000 0.928 273 T CB -0.100 68.803 68.868 0.059 0.000 1.029 273 T HN 0.632 nan 8.240 nan 0.000 0.554 274 A N 0.691 123.544 122.820 0.054 0.000 2.588 274 A HA 0.654 4.975 4.320 0.001 0.000 0.309 274 A C -1.645 175.929 177.584 -0.017 0.000 1.173 274 A CA -1.076 50.962 52.037 0.002 0.000 0.631 274 A CB 0.215 nan 19.000 nan 0.000 1.364 274 A HN 0.237 nan 8.150 nan 0.000 0.526 275 E N 0.335 120.497 120.200 -0.064 0.000 2.376 275 E HA 0.393 4.744 4.350 0.001 0.000 0.266 275 E C -0.624 175.895 176.600 -0.134 0.000 1.009 275 E CA 0.220 56.569 56.400 -0.086 0.000 0.902 275 E CB 0.758 30.401 29.700 -0.096 0.000 0.972 275 E HN 0.404 nan 8.360 nan 0.000 0.439 276 V N 4.504 124.362 119.914 -0.094 0.000 2.406 276 V HA 0.087 4.207 4.120 0.001 0.000 0.272 276 V C 0.689 176.711 176.094 -0.120 0.000 1.043 276 V CA -0.425 61.811 62.300 -0.107 0.000 0.915 276 V CB 1.145 32.992 31.823 0.040 0.000 0.988 276 V HN 0.644 nan 8.190 nan 0.000 0.466 277 N N 2.351 120.949 118.700 -0.170 0.000 2.348 277 N HA 0.144 4.884 4.740 0.001 0.000 0.183 277 N C 0.130 175.607 175.510 -0.054 0.000 1.094 277 N CA 0.593 53.554 53.050 -0.148 0.000 0.885 277 N CB 0.741 39.026 38.487 -0.337 0.000 1.065 277 N HN 0.834 nan 8.380 nan 0.000 0.472 278 C N -0.120 119.155 119.300 -0.042 0.000 3.239 278 C HA 0.831 5.292 4.460 0.001 0.000 0.317 278 C C -0.742 174.268 174.990 0.034 0.000 1.310 278 C CA -1.611 57.414 59.018 0.012 0.000 1.371 278 C CB 0.812 28.564 27.740 0.020 0.000 1.714 278 C HN 0.208 nan 8.230 nan 0.000 0.473 279 L N -0.305 120.948 121.223 0.050 0.000 2.415 279 L HA 0.966 5.306 4.340 0.001 0.000 0.256 279 L C -0.785 176.125 176.870 0.067 0.000 1.010 279 L CA -0.225 54.641 54.840 0.043 0.000 0.826 279 L CB 1.988 44.038 42.059 -0.015 0.000 1.405 279 L HN 0.910 nan 8.230 nan 0.000 0.410 280 S N 1.009 116.761 115.700 0.087 0.000 2.614 280 S HA 0.676 5.147 4.470 0.001 0.000 0.275 280 S C -1.128 173.674 174.600 0.338 0.000 1.161 280 S CA -0.423 57.920 58.200 0.238 0.000 0.969 280 S CB 0.818 64.182 63.200 0.273 0.000 1.059 280 S HN 0.500 nan 8.310 nan 0.000 0.482 281 F N 3.563 123.718 119.950 0.343 0.000 2.399 281 F HA 0.342 4.869 4.527 0.000 0.000 0.342 281 F C 1.301 177.019 175.800 -0.137 0.000 1.106 281 F CA -0.351 57.733 58.000 0.140 0.000 1.196 281 F CB 0.641 39.624 39.000 -0.028 0.000 1.163 281 F HN 0.507 nan 8.300 nan 0.000 0.547 282 N N 4.917 123.366 118.700 -0.419 0.000 2.475 282 N HA 0.066 4.807 4.740 0.001 0.000 0.267 282 N C -1.737 173.509 175.510 -0.440 0.000 1.169 282 N CA -1.272 51.208 53.050 -0.951 0.000 0.947 282 N CB 1.258 39.070 38.487 -1.125 0.000 1.061 282 N HN 0.247 nan 8.380 nan 0.000 0.466 283 P HA -0.011 nan 4.420 nan 0.000 0.241 283 P C 0.163 177.127 177.300 -0.561 0.000 1.191 283 P CA 0.877 63.731 63.100 -0.411 0.000 0.771 283 P CB 0.072 31.518 31.700 -0.425 0.000 0.929 284 Y N -0.947 119.196 120.300 -0.262 0.000 2.498 284 Y HA 0.250 4.800 4.550 -0.001 0.000 0.259 284 Y C 1.291 177.085 175.900 -0.178 0.000 1.086 284 Y CA 0.103 58.086 58.100 -0.195 0.000 1.287 284 Y CB 0.512 38.873 38.460 -0.165 0.000 1.146 284 Y HN -0.123 nan 8.280 nan 0.000 0.523 285 S N 0.085 115.722 115.700 -0.105 0.000 2.659 285 S HA 0.235 4.706 4.470 0.001 0.000 0.312 285 S C 0.277 174.761 174.600 -0.194 0.000 1.114 285 S CA -0.593 57.550 58.200 -0.095 0.000 1.063 285 S CB 0.879 64.072 63.200 -0.012 0.000 0.996 285 S HN 0.271 nan 8.310 nan 0.000 0.478 286 E N 3.062 123.049 120.200 -0.354 0.000 2.273 286 E HA -0.132 4.219 4.350 0.001 0.000 0.198 286 E C 0.217 176.626 176.600 -0.319 0.000 1.002 286 E CA 1.795 57.928 56.400 -0.445 0.000 0.828 286 E CB -0.173 29.018 29.700 -0.849 0.000 0.747 286 E HN 0.826 nan 8.360 nan 0.000 0.491 287 F N -0.707 119.357 119.950 0.189 0.000 2.720 287 F HA 0.225 4.753 4.527 0.002 0.000 0.301 287 F C 0.643 176.572 175.800 0.214 0.000 1.103 287 F CA -0.342 57.780 58.000 0.204 0.000 1.291 287 F CB 0.651 39.728 39.000 0.128 0.000 1.086 287 F HN -0.125 nan 8.300 nan 0.000 0.592 288 I N 2.985 123.715 120.570 0.268 0.000 2.412 288 I HA 0.496 4.667 4.170 0.001 0.000 0.296 288 I C -0.231 176.011 176.117 0.209 0.000 0.987 288 I CA -0.864 60.565 61.300 0.214 0.000 1.180 288 I CB 1.279 39.320 38.000 0.068 0.000 1.340 288 I HN 0.027 nan 8.210 nan 0.000 0.455 289 L N 3.452 124.879 121.223 0.341 0.000 2.600 289 L HA 1.060 5.401 4.340 0.001 0.000 0.257 289 L C -1.095 176.117 176.870 0.570 0.000 1.048 289 L CA -0.756 54.288 54.840 0.341 0.000 0.869 289 L CB 2.137 44.096 42.059 -0.167 0.000 1.482 289 L HN 0.540 nan 8.230 nan 0.000 0.408 290 A N 0.036 123.157 122.820 0.501 0.000 2.498 290 A HA 0.948 5.269 4.320 0.001 0.000 0.298 290 A C -0.587 177.178 177.584 0.302 0.000 1.075 290 A CA 0.028 52.303 52.037 0.397 0.000 0.714 290 A CB 1.848 20.912 19.000 0.106 0.000 1.299 290 A HN 1.037 nan 8.150 nan 0.000 0.407 291 T N -1.397 113.390 114.554 0.388 0.000 2.916 291 T HA 0.852 5.203 4.350 0.001 0.000 0.292 291 T C -0.048 174.793 174.700 0.236 0.000 1.055 291 T CA -0.219 62.086 62.100 0.341 0.000 1.009 291 T CB 1.884 71.073 68.868 0.535 0.000 1.118 291 T HN 1.762 nan 8.240 nan 0.000 0.497 292 G N -0.360 108.462 108.800 0.037 0.000 2.620 292 G HA2 0.641 4.602 3.960 0.001 0.000 0.301 292 G HA3 0.641 4.602 3.960 0.001 0.000 0.301 292 G C -1.294 173.390 174.900 -0.360 0.000 1.347 292 G CA -0.734 44.284 45.100 -0.138 0.000 0.971 292 G HN 0.936 nan 8.290 nan 0.000 0.488 293 S N -0.550 114.865 115.700 -0.476 0.000 2.579 293 S HA 0.592 5.063 4.470 0.001 0.000 0.272 293 S C 1.166 175.533 174.600 -0.388 0.000 1.141 293 S CA 0.435 58.306 58.200 -0.549 0.000 0.843 293 S CB 1.522 64.106 63.200 -1.026 0.000 1.122 293 S HN 1.643 nan 8.310 nan 0.000 0.468 294 A N 1.840 124.458 122.820 -0.338 0.000 2.234 294 A HA 0.072 4.392 4.320 0.001 0.000 0.216 294 A C 1.695 179.191 177.584 -0.147 0.000 1.167 294 A CA 2.236 54.125 52.037 -0.247 0.000 0.698 294 A CB -1.741 17.144 19.000 -0.190 0.000 0.779 294 A HN 1.130 nan 8.150 nan 0.000 0.475 295 D N -1.612 118.701 120.400 -0.146 0.000 2.309 295 D HA 0.119 4.759 4.640 0.001 0.000 0.212 295 D C 1.592 177.873 176.300 -0.030 0.000 0.968 295 D CA 2.767 56.737 54.000 -0.050 0.000 0.882 295 D CB -0.988 39.832 40.800 0.034 0.000 0.918 295 D HN 1.535 nan 8.370 nan 0.000 0.503 296 K N -1.380 118.978 120.400 -0.070 0.000 3.500 296 K HA -0.127 4.193 4.320 0.001 0.000 0.313 296 K C 0.928 177.569 176.600 0.068 0.000 1.338 296 K CA 2.145 58.433 56.287 0.002 0.000 0.963 296 K CB -3.080 29.449 32.500 0.049 0.000 1.267 296 K HN 1.587 nan 8.250 nan 0.000 0.448 297 T N -2.472 112.097 114.554 0.024 0.000 2.925 297 T HA 0.728 5.078 4.350 0.001 0.000 0.285 297 T C 0.139 174.878 174.700 0.065 0.000 1.021 297 T CA -0.257 61.885 62.100 0.070 0.000 1.042 297 T CB 2.236 71.166 68.868 0.103 0.000 1.037 297 T HN 0.726 nan 8.240 nan 0.000 0.481 298 V N 1.851 121.807 119.914 0.070 0.000 2.394 298 V HA 0.696 4.817 4.120 0.001 0.000 0.282 298 V C 0.487 176.701 176.094 0.200 0.000 1.031 298 V CA -0.835 61.520 62.300 0.092 0.000 0.881 298 V CB 0.763 32.493 31.823 -0.155 0.000 0.982 298 V HN 1.273 nan 8.190 nan 0.000 0.451 299 A N 5.062 128.029 122.820 0.247 0.000 2.325 299 A HA 0.877 5.197 4.320 0.001 0.000 0.333 299 A C -0.978 176.511 177.584 -0.160 0.000 1.155 299 A CA -0.542 51.451 52.037 -0.073 0.000 0.814 299 A CB 1.285 20.123 19.000 -0.269 0.000 1.206 299 A HN 0.754 nan 8.150 nan 0.000 0.482 300 L N 1.025 122.024 121.223 -0.374 0.000 2.325 300 L HA 0.853 5.193 4.340 0.001 0.000 0.278 300 L C -1.493 175.040 176.870 -0.561 0.000 1.023 300 L CA -0.182 54.558 54.840 -0.167 0.000 0.811 300 L CB 1.083 43.228 42.059 0.144 0.000 1.249 300 L HN 0.748 nan 8.230 nan 0.000 0.431 301 W N 3.096 124.501 121.300 0.175 0.000 3.032 301 W HA 0.452 5.112 4.660 0.000 0.000 0.335 301 W C -0.975 175.625 176.519 0.135 0.000 1.154 301 W CA -0.582 56.828 57.345 0.108 0.000 1.204 301 W CB 1.457 30.959 29.460 0.069 0.000 1.416 301 W HN 0.369 nan 8.180 nan 0.000 0.521 302 D N 2.073 122.680 120.400 0.346 0.000 2.391 302 D HA 0.280 4.920 4.640 0.001 0.000 0.245 302 D C 0.496 176.936 176.300 0.232 0.000 1.069 302 D CA -0.362 53.797 54.000 0.266 0.000 0.831 302 D CB 2.069 42.962 40.800 0.156 0.000 1.204 302 D HN 0.476 nan 8.370 nan 0.000 0.503 303 L N 3.069 124.455 121.223 0.271 0.000 2.456 303 L HA -0.009 4.332 4.340 0.001 0.000 0.224 303 L C 2.131 179.025 176.870 0.040 0.000 1.148 303 L CA 0.650 55.588 54.840 0.163 0.000 0.825 303 L CB 0.022 42.244 42.059 0.272 0.000 0.937 303 L HN 0.230 nan 8.230 nan 0.000 0.450 304 R N -0.537 119.994 120.500 0.052 0.000 2.246 304 R HA 0.036 4.376 4.340 0.001 0.000 0.199 304 R C 0.402 176.673 176.300 -0.049 0.000 0.984 304 R CA 0.249 56.319 56.100 -0.049 0.000 1.015 304 R CB 0.110 30.308 30.300 -0.170 0.000 0.930 304 R HN 0.099 nan 8.270 nan 0.000 0.475 305 N N 0.246 118.940 118.700 -0.010 0.000 2.716 305 N HA 0.104 4.845 4.740 0.001 0.000 0.245 305 N C 0.016 175.564 175.510 0.063 0.000 1.495 305 N CA -0.070 52.983 53.050 0.006 0.000 0.759 305 N CB 0.475 38.967 38.487 0.008 0.000 1.261 305 N HN -0.004 nan 8.380 nan 0.000 0.515 306 L N 0.846 122.082 121.223 0.022 0.000 2.275 306 L HA -0.070 4.270 4.340 0.001 0.000 0.215 306 L C 2.513 179.483 176.870 0.167 0.000 1.119 306 L CA 1.460 56.355 54.840 0.091 0.000 0.790 306 L CB -0.136 41.867 42.059 -0.094 0.000 0.919 306 L HN 0.516 nan 8.230 nan 0.000 0.443 307 K N 0.321 120.777 120.400 0.092 0.000 2.283 307 K HA 0.185 4.506 4.320 0.001 0.000 0.202 307 K C 0.722 177.407 176.600 0.141 0.000 1.048 307 K CA 1.451 57.793 56.287 0.092 0.000 0.948 307 K CB -1.316 31.208 32.500 0.040 0.000 0.742 307 K HN 0.256 nan 8.250 nan 0.000 0.458 308 L N 1.342 122.646 121.223 0.135 0.000 2.305 308 L HA 0.634 4.974 4.340 0.001 0.000 0.284 308 L C 0.191 177.084 176.870 0.039 0.000 1.013 308 L CA -1.179 53.708 54.840 0.078 0.000 0.819 308 L CB 0.630 42.701 42.059 0.019 0.000 1.227 308 L HN 0.397 nan 8.230 nan 0.000 0.417 309 K N 2.377 122.701 120.400 -0.126 0.000 2.472 309 K HA 0.278 4.599 4.320 0.001 0.000 0.280 309 K C 0.920 177.308 176.600 -0.354 0.000 1.028 309 K CA 0.011 55.957 56.287 -0.570 0.000 1.045 309 K CB 0.433 32.540 32.500 -0.654 0.000 0.902 309 K HN 0.803 nan 8.250 nan 0.000 0.478 310 L N 2.692 123.714 121.223 -0.334 0.000 2.156 310 L HA -0.055 4.285 4.340 0.001 0.000 0.208 310 L C 0.798 177.598 176.870 -0.117 0.000 1.095 310 L CA 0.817 55.568 54.840 -0.150 0.000 0.770 310 L CB -0.244 41.777 42.059 -0.064 0.000 0.914 310 L HN 0.715 nan 8.230 nan 0.000 0.439 311 H N -2.443 116.400 119.070 -0.379 0.000 2.987 311 H HA 0.380 4.937 4.556 0.001 0.000 0.316 311 H C -1.464 173.545 175.328 -0.531 0.000 1.380 311 H CA -0.827 54.951 56.048 -0.449 0.000 1.160 311 H CB 1.710 31.152 29.762 -0.533 0.000 1.865 311 H HN -0.238 nan 8.280 nan 0.000 0.521 312 S N 1.870 116.887 115.700 -1.138 0.000 2.614 312 S HA 0.528 4.999 4.470 0.001 0.000 0.288 312 S C -1.748 172.344 174.600 -0.846 0.000 1.137 312 S CA -0.563 57.203 58.200 -0.723 0.000 0.992 312 S CB 0.191 63.106 63.200 -0.475 0.000 1.026 312 S HN 0.373 nan 8.310 nan 0.000 0.486 313 F N 2.483 122.177 119.950 -0.428 0.000 2.361 313 F HA 0.562 5.090 4.527 0.002 0.000 0.364 313 F C 0.773 176.326 175.800 -0.411 0.000 1.120 313 F CA -0.324 57.303 58.000 -0.621 0.000 1.102 313 F CB 1.109 39.230 39.000 -1.466 0.000 1.183 313 F HN 0.629 nan 8.300 nan 0.000 0.476 314 E N 1.384 121.597 120.200 0.021 0.000 2.210 314 E HA 0.856 5.207 4.350 0.001 0.000 0.266 314 E C -0.820 175.990 176.600 0.350 0.000 0.883 314 E CA -0.164 56.329 56.400 0.155 0.000 0.761 314 E CB 1.401 31.130 29.700 0.048 0.000 1.156 314 E HN 0.941 nan 8.360 nan 0.000 0.412 315 S N 1.439 117.354 115.700 0.358 0.000 2.565 315 S HA 0.552 5.023 4.470 0.001 0.000 0.274 315 S C -0.251 174.480 174.600 0.219 0.000 1.144 315 S CA -0.912 57.477 58.200 0.316 0.000 0.849 315 S CB 0.534 63.847 63.200 0.189 0.000 1.103 315 S HN 0.614 nan 8.310 nan 0.000 0.455 316 H N 1.388 120.599 119.070 0.236 0.000 2.948 316 H HA 0.312 4.868 4.556 0.000 0.000 0.351 316 H C 1.292 176.668 175.328 0.080 0.000 1.079 316 H CA 1.051 57.179 56.048 0.135 0.000 1.407 316 H CB 0.856 30.692 29.762 0.124 0.000 1.373 316 H HN 0.896 nan 8.280 nan 0.000 0.605 317 K N 2.818 123.311 120.400 0.155 0.000 2.520 317 K HA 0.065 4.385 4.320 0.001 0.000 0.205 317 K C 0.017 176.670 176.600 0.089 0.000 1.035 317 K CA 0.196 56.540 56.287 0.094 0.000 1.188 317 K CB 0.295 nan 32.500 nan 0.000 0.894 317 K HN 0.662 nan 8.250 nan 0.000 0.497 318 D N -1.246 119.225 120.400 0.117 0.000 2.779 318 D HA 0.091 4.731 4.640 0.001 0.000 0.331 318 D C -1.305 174.998 176.300 0.005 0.000 1.331 318 D CA -0.518 53.519 54.000 0.062 0.000 0.866 318 D CB 0.996 41.835 40.800 0.065 0.000 1.409 318 D HN 0.294 nan 8.370 nan 0.000 0.486 319 E N 1.058 121.233 120.200 -0.041 0.000 2.465 319 E HA 0.135 4.486 4.350 0.001 0.000 0.260 319 E C -0.250 176.164 176.600 -0.309 0.000 0.980 319 E CA 0.088 56.373 56.400 -0.192 0.000 0.927 319 E CB 0.352 29.934 29.700 -0.197 0.000 0.934 319 E HN 0.235 nan 8.360 nan 0.000 0.459 320 I N 5.982 126.288 120.570 -0.439 0.000 2.342 320 I HA 0.064 4.235 4.170 0.001 0.000 0.291 320 I C 0.150 175.945 176.117 -0.536 0.000 1.010 320 I CA -0.252 60.792 61.300 -0.426 0.000 1.308 320 I CB 0.521 38.310 38.000 -0.351 0.000 1.400 320 I HN 0.732 nan 8.210 nan 0.000 0.488 321 F N 2.855 122.738 119.950 -0.112 0.000 2.653 321 F HA 0.165 4.692 4.527 0.001 0.000 0.288 321 F C 0.950 176.725 175.800 -0.041 0.000 1.121 321 F CA -0.060 57.887 58.000 -0.089 0.000 1.384 321 F CB 0.443 39.377 39.000 -0.110 0.000 1.115 321 F HN 0.392 nan 8.300 nan 0.000 0.599 322 Q N 0.511 120.420 119.800 0.181 0.000 2.372 322 Q HA 0.621 4.962 4.340 0.001 0.000 0.273 322 Q C -1.591 174.553 176.000 0.239 0.000 1.078 322 Q CA -0.686 55.220 55.803 0.172 0.000 0.806 322 Q CB 2.578 31.409 28.738 0.155 0.000 1.332 322 Q HN -0.092 nan 8.270 nan 0.000 0.435 323 V N 3.923 123.922 119.914 0.143 0.000 2.733 323 V HA 0.727 4.848 4.120 0.001 0.000 0.306 323 V C -1.916 174.255 176.094 0.129 0.000 1.084 323 V CA -0.239 62.171 62.300 0.184 0.000 0.905 323 V CB 2.182 34.039 31.823 0.056 0.000 1.010 323 V HN 0.806 nan 8.190 nan 0.000 0.424 324 Q N 4.596 124.564 119.800 0.281 0.000 2.309 324 Q HA 0.338 4.679 4.340 0.001 0.000 0.273 324 Q C -1.477 174.765 176.000 0.403 0.000 1.040 324 Q CA -0.270 55.710 55.803 0.296 0.000 0.834 324 Q CB 2.296 31.214 28.738 0.300 0.000 1.345 324 Q HN 0.824 nan 8.270 nan 0.000 0.414 325 W N 1.070 122.517 121.300 0.245 0.000 2.126 325 W HA 0.262 4.922 4.660 -0.001 0.000 0.346 325 W C 1.257 177.540 176.519 -0.394 0.000 1.279 325 W CA 0.176 57.546 57.345 0.042 0.000 1.259 325 W CB 0.712 30.180 29.460 0.013 0.000 1.133 325 W HN 0.433 nan 8.180 nan 0.000 0.592 326 S N 2.482 117.876 115.700 -0.511 0.000 2.564 326 S HA 0.144 4.615 4.470 0.001 0.000 0.278 326 S C -1.354 172.911 174.600 -0.557 0.000 1.333 326 S CA -1.141 56.280 58.200 -1.299 0.000 1.048 326 S CB 0.791 63.225 63.200 -1.277 0.000 0.900 326 S HN 0.244 nan 8.310 nan 0.000 0.505 327 P HA 0.130 nan 4.420 nan 0.000 0.236 327 P C 0.037 177.089 177.300 -0.413 0.000 1.177 327 P CA 0.889 63.747 63.100 -0.404 0.000 0.773 327 P CB -0.002 31.416 31.700 -0.469 0.000 0.878 328 H N -1.948 116.991 119.070 -0.218 0.000 2.729 328 H HA 0.263 4.818 4.556 -0.001 0.000 0.263 328 H C 0.089 175.246 175.328 -0.285 0.000 0.961 328 H CA 0.168 56.108 56.048 -0.179 0.000 1.217 328 H CB 0.162 29.733 29.762 -0.317 0.000 1.447 328 H HN 0.078 nan 8.280 nan 0.000 0.496 329 N N 0.506 119.029 118.700 -0.294 0.000 2.519 329 N HA 0.030 4.770 4.740 0.001 0.000 0.286 329 N C 0.232 175.580 175.510 -0.270 0.000 1.079 329 N CA -0.274 52.569 53.050 -0.344 0.000 0.878 329 N CB 1.960 40.263 38.487 -0.307 0.000 1.375 329 N HN 0.349 nan 8.380 nan 0.000 0.514 330 E N 0.563 120.523 120.200 -0.401 0.000 2.268 330 E HA -0.161 4.189 4.350 0.001 0.000 0.195 330 E C 0.714 177.341 176.600 0.046 0.000 0.995 330 E CA 1.260 57.552 56.400 -0.181 0.000 0.836 330 E CB -0.050 29.494 29.700 -0.259 0.000 0.763 330 E HN 0.583 nan 8.360 nan 0.000 0.491 331 T N -0.890 113.717 114.554 0.087 0.000 3.144 331 T HA 0.247 4.598 4.350 0.001 0.000 0.249 331 T C 0.625 175.517 174.700 0.320 0.000 1.089 331 T CA -0.369 61.871 62.100 0.233 0.000 0.989 331 T CB -0.047 68.924 68.868 0.173 0.000 0.992 331 T HN 0.011 nan 8.240 nan 0.000 0.540 332 I N 1.684 122.417 120.570 0.271 0.000 2.433 332 I HA 0.660 4.830 4.170 0.001 0.000 0.292 332 I C -0.748 175.481 176.117 0.186 0.000 1.001 332 I CA -1.607 59.809 61.300 0.193 0.000 1.119 332 I CB 1.667 39.638 38.000 -0.049 0.000 1.289 332 I HN 0.192 nan 8.210 nan 0.000 0.438 333 L N 5.540 126.865 121.223 0.170 0.000 2.445 333 L HA 0.872 5.213 4.340 0.001 0.000 0.262 333 L C -0.981 176.129 176.870 0.400 0.000 0.974 333 L CA -0.136 54.716 54.840 0.020 0.000 0.822 333 L CB 1.952 43.636 42.059 -0.625 0.000 1.339 333 L HN 0.715 nan 8.230 nan 0.000 0.409 334 A N 2.309 125.476 122.820 0.578 0.000 2.384 334 A HA 0.982 5.302 4.320 0.001 0.000 0.312 334 A C -0.872 177.008 177.584 0.493 0.000 1.113 334 A CA 0.109 52.425 52.037 0.464 0.000 0.779 334 A CB 1.689 20.783 19.000 0.157 0.000 1.307 334 A HN 1.048 nan 8.150 nan 0.000 0.436 335 S N -0.236 115.697 115.700 0.388 0.000 2.579 335 S HA 0.906 5.377 4.470 0.001 0.000 0.272 335 S C -0.531 174.280 174.600 0.352 0.000 1.141 335 S CA 0.164 58.642 58.200 0.463 0.000 0.843 335 S CB 1.481 65.004 63.200 0.539 0.000 1.122 335 S HN 2.249 nan 8.310 nan 0.000 0.468 336 S N -0.157 115.705 115.700 0.271 0.000 2.643 336 S HA 1.009 5.480 4.470 0.001 0.000 0.270 336 S C 0.039 174.662 174.600 0.039 0.000 1.166 336 S CA -0.294 58.018 58.200 0.186 0.000 0.815 336 S CB 0.895 64.225 63.200 0.217 0.000 1.139 336 S HN 2.185 nan 8.310 nan 0.000 0.472 337 G N 0.149 108.998 108.800 0.081 0.000 2.586 337 G HA2 0.352 4.313 3.960 0.001 0.000 0.105 337 G HA3 0.352 4.313 3.960 0.001 0.000 0.105 337 G C 0.262 175.253 174.900 0.152 0.000 1.129 337 G CA 0.309 45.514 45.100 0.175 0.000 1.127 337 G HN 0.873 nan 8.290 nan 0.000 0.532 338 T N 1.845 116.513 114.554 0.190 0.000 2.951 338 T HA 0.025 4.376 4.350 0.001 0.000 0.268 338 T C 1.711 176.458 174.700 0.078 0.000 1.073 338 T CA 1.771 63.950 62.100 0.133 0.000 1.134 338 T CB -0.306 68.672 68.868 0.184 0.000 0.884 338 T HN 0.628 nan 8.240 nan 0.000 0.479 339 D N 1.772 122.229 120.400 0.095 0.000 2.392 339 D HA -0.131 4.510 4.640 0.001 0.000 0.228 339 D C 0.710 177.033 176.300 0.039 0.000 1.003 339 D CA 0.114 54.161 54.000 0.077 0.000 0.917 339 D CB -0.541 40.330 40.800 0.119 0.000 0.890 339 D HN 0.376 nan 8.370 nan 0.000 0.532 340 R N -2.417 118.101 120.500 0.030 0.000 3.875 340 R HA -0.196 4.145 4.340 0.001 0.000 0.321 340 R C 0.526 176.800 176.300 -0.044 0.000 1.196 340 R CA 1.179 57.268 56.100 -0.019 0.000 0.868 340 R CB -2.730 27.540 30.300 -0.049 0.000 1.333 340 R HN 0.525 nan 8.270 nan 0.000 0.522 341 R N 1.190 121.703 120.500 0.022 0.000 2.562 341 R HA 0.722 5.063 4.340 0.001 0.000 0.298 341 R C -0.717 175.645 176.300 0.104 0.000 0.961 341 R CA -0.525 55.566 56.100 -0.015 0.000 0.881 341 R CB 1.305 31.567 30.300 -0.064 0.000 1.159 341 R HN 0.215 nan 8.270 nan 0.000 0.450 342 L N 2.597 123.854 121.223 0.056 0.000 2.280 342 L HA 0.443 4.783 4.340 0.001 0.000 0.287 342 L C -0.573 176.311 176.870 0.023 0.000 1.023 342 L CA -0.484 54.410 54.840 0.090 0.000 0.819 342 L CB 1.304 43.451 42.059 0.146 0.000 1.212 342 L HN 0.918 nan 8.230 nan 0.000 0.420 343 N N 3.344 122.024 118.700 -0.035 0.000 2.456 343 N HA 0.451 5.191 4.740 0.001 0.000 0.288 343 N C -1.213 174.145 175.510 -0.253 0.000 1.059 343 N CA -0.745 52.132 53.050 -0.288 0.000 0.946 343 N CB 2.279 40.401 38.487 -0.609 0.000 1.150 343 N HN 0.236 nan 8.380 nan 0.000 0.479 344 V N 2.285 122.073 119.914 -0.211 0.000 2.398 344 V HA 0.373 4.494 4.120 0.001 0.000 0.286 344 V C -0.771 175.205 176.094 -0.197 0.000 1.026 344 V CA -0.675 61.632 62.300 0.012 0.000 0.868 344 V CB 0.389 32.437 31.823 0.376 0.000 0.982 344 V HN 0.623 nan 8.190 nan 0.000 0.443 345 W N 2.012 123.405 121.300 0.154 0.000 2.570 345 W HA 0.609 5.270 4.660 0.001 0.000 0.337 345 W C -0.178 176.431 176.519 0.149 0.000 1.067 345 W CA -0.513 56.876 57.345 0.072 0.000 1.229 345 W CB 1.074 30.360 29.460 -0.290 0.000 1.355 345 W HN 0.386 nan 8.180 nan 0.000 0.555 346 D N 2.416 123.086 120.400 0.451 0.000 2.462 346 D HA 0.236 4.877 4.640 0.001 0.000 0.245 346 D C 0.826 177.352 176.300 0.378 0.000 1.122 346 D CA -0.261 53.961 54.000 0.370 0.000 0.864 346 D CB 1.342 42.328 40.800 0.309 0.000 1.098 346 D HN 0.331 nan 8.370 nan 0.000 0.541 347 L N 2.166 123.608 121.223 0.365 0.000 2.013 347 L HA -0.240 4.101 4.340 0.001 0.000 0.212 347 L C 2.412 179.389 176.870 0.178 0.000 1.073 347 L CA 1.620 56.646 54.840 0.310 0.000 0.753 347 L CB -0.763 41.480 42.059 0.307 0.000 0.890 347 L HN 0.433 nan 8.230 nan 0.000 0.432 348 S N 0.078 115.881 115.700 0.172 0.000 2.420 348 S HA -0.243 4.227 4.470 0.001 0.000 0.237 348 S C 2.051 176.713 174.600 0.104 0.000 1.023 348 S CA 1.678 59.951 58.200 0.120 0.000 0.991 348 S CB -0.579 62.694 63.200 0.120 0.000 0.792 348 S HN 0.483 nan 8.310 nan 0.000 0.488 349 K N 0.866 121.347 120.400 0.135 0.000 2.404 349 K HA 0.489 4.809 4.320 0.001 0.000 0.194 349 K C 0.643 177.299 176.600 0.095 0.000 1.023 349 K CA 0.267 56.626 56.287 0.119 0.000 1.094 349 K CB -0.832 31.756 32.500 0.147 0.000 0.841 349 K HN 0.678 nan 8.250 nan 0.000 0.523 350 I N 1.483 122.085 120.570 0.053 0.000 2.741 350 I HA 0.295 4.466 4.170 0.001 0.000 0.288 350 I C 1.189 177.306 176.117 0.000 0.000 1.192 350 I CA 1.089 62.372 61.300 -0.028 0.000 1.426 350 I CB -0.037 37.808 38.000 -0.258 0.000 1.367 350 I HN 0.606 nan 8.210 nan 0.000 0.563 364 P HA -0.158 nan 4.420 nan 0.000 0.220 364 P C 0.979 178.400 177.300 0.200 0.000 1.148 364 P CA 1.199 64.385 63.100 0.142 0.000 0.803 364 P CB 0.400 32.167 31.700 0.112 0.000 0.782 365 E N -0.176 120.201 120.200 0.295 0.000 2.478 365 E HA -0.088 4.262 4.350 0.001 0.000 0.198 365 E C 0.556 177.472 176.600 0.526 0.000 1.046 365 E CA 0.050 56.711 56.400 0.435 0.000 0.870 365 E CB -0.617 29.408 29.700 0.542 0.000 0.818 365 E HN 0.187 nan 8.360 nan 0.000 0.527 366 L N 2.332 123.762 121.223 0.344 0.000 2.407 366 L HA 0.099 4.440 4.340 0.001 0.000 0.282 366 L C 0.774 177.641 176.870 -0.005 0.000 1.110 366 L CA -0.167 54.650 54.840 -0.039 0.000 0.863 366 L CB 0.903 42.866 42.059 -0.161 0.000 1.207 366 L HN 0.126 nan 8.230 nan 0.000 0.454 367 L N 6.096 127.329 121.223 0.016 0.000 2.354 367 L HA 0.430 4.770 4.340 0.001 0.000 0.212 367 L C -0.426 176.552 176.870 0.180 0.000 1.091 367 L CA 0.682 55.600 54.840 0.129 0.000 0.828 367 L CB 0.100 42.291 42.059 0.220 0.000 0.973 367 L HN 0.546 nan 8.230 nan 0.000 0.461 368 F N -0.384 119.512 119.950 -0.089 0.000 2.654 368 F HA 0.498 5.027 4.527 0.003 0.000 0.314 368 F C -1.449 174.270 175.800 -0.135 0.000 1.116 368 F CA -1.185 56.773 58.000 -0.070 0.000 1.017 368 F CB 1.257 40.278 39.000 0.035 0.000 1.285 368 F HN -0.255 nan 8.300 nan 0.000 0.448 369 I N 5.089 125.224 120.570 -0.725 0.000 2.362 369 I HA 0.254 4.424 4.170 0.001 0.000 0.289 369 I C -0.968 174.698 176.117 -0.752 0.000 0.994 369 I CA -0.801 60.161 61.300 -0.563 0.000 1.158 369 I CB 1.554 39.304 38.000 -0.415 0.000 1.315 369 I HN 0.570 nan 8.210 nan 0.000 0.451 370 H N 5.112 123.890 119.070 -0.487 0.000 2.594 370 H HA 0.461 5.019 4.556 0.002 0.000 0.304 370 H C 0.692 175.782 175.328 -0.397 0.000 1.068 370 H CA -0.761 55.026 56.048 -0.435 0.000 1.308 370 H CB 1.477 30.846 29.762 -0.656 0.000 1.409 370 H HN 0.667 nan 8.280 nan 0.000 0.460 371 G N 2.675 111.031 108.800 -0.739 0.000 3.393 371 G HA2 0.066 4.026 3.960 0.001 0.000 0.255 371 G HA3 0.066 4.026 3.960 0.001 0.000 0.255 371 G C 1.440 175.339 174.900 -1.668 0.000 1.097 371 G CA 0.120 44.681 45.100 -0.897 0.000 0.780 371 G HN 0.784 nan 8.290 nan 0.000 0.540 372 G N -0.025 107.425 108.800 -2.251 0.000 2.448 372 G HA2 -0.102 3.859 3.960 0.001 0.000 0.219 372 G HA3 -0.102 3.859 3.960 0.001 0.000 0.219 372 G C 0.642 174.688 174.900 -1.424 0.000 1.127 372 G CA 0.210 43.834 45.100 -2.461 0.000 0.766 372 G HN 0.462 nan 8.290 nan 0.000 0.552 373 H N -0.361 118.201 119.070 -0.846 0.000 2.467 373 H HA 0.286 4.843 4.556 0.000 0.000 0.331 373 H C 0.883 176.010 175.328 -0.334 0.000 1.120 373 H CA 0.790 56.583 56.048 -0.425 0.000 1.270 373 H CB 1.725 31.338 29.762 -0.249 0.000 1.466 373 H HN 0.156 nan 8.280 nan 0.000 0.504 374 T N -0.772 113.726 114.554 -0.093 0.000 3.044 374 T HA 0.520 4.871 4.350 0.001 0.000 0.260 374 T C 0.632 175.306 174.700 -0.043 0.000 1.019 374 T CA -0.207 61.840 62.100 -0.088 0.000 0.921 374 T CB 0.387 69.203 68.868 -0.087 0.000 1.053 374 T HN 0.560 nan 8.240 nan 0.000 0.533 375 A N 0.635 123.444 122.820 -0.018 0.000 2.435 375 A HA 0.868 5.189 4.320 0.001 0.000 0.296 375 A C 0.076 177.637 177.584 -0.038 0.000 1.147 375 A CA -0.722 51.301 52.037 -0.023 0.000 0.775 375 A CB 0.591 19.582 19.000 -0.016 0.000 1.340 375 A HN 0.600 nan 8.150 nan 0.000 0.427 376 K N 0.507 120.882 120.400 -0.042 0.000 2.524 376 K HA 0.398 4.719 4.320 0.001 0.000 0.279 376 K C -0.199 176.344 176.600 -0.096 0.000 0.993 376 K CA 0.549 56.805 56.287 -0.052 0.000 1.030 376 K CB -0.679 31.784 32.500 -0.061 0.000 0.891 376 K HN 0.546 nan 8.250 nan 0.000 0.488 377 I N 2.660 123.169 120.570 -0.101 0.000 2.416 377 I HA 0.018 4.188 4.170 0.001 0.000 0.288 377 I C 1.270 177.343 176.117 -0.073 0.000 1.051 377 I CA -0.191 61.015 61.300 -0.155 0.000 1.375 377 I CB 1.518 39.449 38.000 -0.115 0.000 1.407 377 I HN 0.809 nan 8.210 nan 0.000 0.516 378 S N 3.131 118.783 115.700 -0.081 0.000 2.387 378 S HA 0.017 4.488 4.470 0.001 0.000 0.221 378 S C 0.312 174.899 174.600 -0.020 0.000 1.041 378 S CA 0.650 58.800 58.200 -0.082 0.000 0.959 378 S CB 0.081 63.243 63.200 -0.062 0.000 0.843 378 S HN 0.737 nan 8.310 nan 0.000 0.488 379 D N -1.329 119.095 120.400 0.040 0.000 2.615 379 D HA 0.547 5.187 4.640 0.001 0.000 0.267 379 D C -1.630 174.791 176.300 0.202 0.000 1.236 379 D CA -0.662 53.380 54.000 0.071 0.000 0.839 379 D CB 1.755 42.562 40.800 0.012 0.000 1.380 379 D HN 0.138 nan 8.370 nan 0.000 0.433 380 F N -0.906 119.069 119.950 0.041 0.000 2.686 380 F HA 0.759 5.285 4.527 -0.001 0.000 0.311 380 F C -1.329 174.502 175.800 0.052 0.000 1.128 380 F CA -0.795 57.227 58.000 0.037 0.000 0.946 380 F CB 1.721 40.749 39.000 0.045 0.000 1.336 380 F HN 0.128 nan 8.300 nan 0.000 0.457 381 S N 0.877 116.714 115.700 0.228 0.000 2.575 381 S HA 0.483 4.953 4.470 0.001 0.000 0.278 381 S C -2.080 172.818 174.600 0.497 0.000 1.139 381 S CA -0.551 57.811 58.200 0.271 0.000 0.954 381 S CB 0.650 64.003 63.200 0.255 0.000 1.054 381 S HN 0.670 nan 8.310 nan 0.000 0.483 382 W N 4.130 125.661 121.300 0.384 0.000 2.356 382 W HA 0.315 4.973 4.660 -0.003 0.000 0.311 382 W C 1.022 177.594 176.519 0.090 0.000 1.328 382 W CA -0.215 57.262 57.345 0.220 0.000 1.251 382 W CB 0.428 29.969 29.460 0.134 0.000 1.280 382 W HN 0.611 nan 8.180 nan 0.000 0.524 383 N N 5.856 124.519 118.700 -0.062 0.000 2.447 383 N HA -0.016 4.725 4.740 0.001 0.000 0.263 383 N C -1.185 174.257 175.510 -0.114 0.000 1.226 383 N CA -0.762 51.842 53.050 -0.742 0.000 0.906 383 N CB 1.332 39.111 38.487 -1.181 0.000 1.060 383 N HN 0.181 nan 8.380 nan 0.000 0.468 384 P HA 0.008 nan 4.420 nan 0.000 0.227 384 P C -0.019 177.361 177.300 0.133 0.000 1.161 384 P CA 1.040 64.171 63.100 0.051 0.000 0.788 384 P CB 0.420 32.163 31.700 0.071 0.000 0.822 385 N N -0.454 118.299 118.700 0.089 0.000 2.325 385 N HA 0.086 4.827 4.740 0.001 0.000 0.182 385 N C 0.496 176.041 175.510 0.059 0.000 1.088 385 N CA 0.475 53.585 53.050 0.100 0.000 0.879 385 N CB 0.287 38.796 38.487 0.037 0.000 0.983 385 N HN 0.169 nan 8.380 nan 0.000 0.471 386 E N 1.425 121.604 120.200 -0.035 0.000 2.373 386 E HA 0.341 4.692 4.350 0.001 0.000 0.251 386 E C -2.891 173.561 176.600 -0.247 0.000 0.923 386 E CA -2.125 54.190 56.400 -0.142 0.000 0.798 386 E CB 0.595 30.194 29.700 -0.168 0.000 1.303 386 E HN -0.051 nan 8.360 nan 0.000 0.412 387 P HA 0.054 nan 4.420 nan 0.000 0.264 387 P C -0.038 177.213 177.300 -0.080 0.000 1.183 387 P CA 0.775 63.536 63.100 -0.566 0.000 0.763 387 P CB 0.126 31.536 31.700 -0.484 0.000 0.807 388 W N -0.742 120.509 121.300 -0.083 0.000 2.062 388 W HA -0.220 4.439 4.660 -0.002 0.000 0.257 388 W C -0.136 176.325 176.519 -0.095 0.000 1.024 388 W CA -0.036 57.294 57.345 -0.025 0.000 0.471 388 W CB -2.159 27.105 29.460 -0.326 0.000 2.039 388 W HN 0.070 nan 8.180 nan 0.000 1.321 389 V N 2.584 122.520 119.914 0.036 0.000 2.555 389 V HA 0.330 4.450 4.120 0.001 0.000 0.286 389 V C 0.636 176.606 176.094 -0.206 0.000 1.044 389 V CA 0.153 62.370 62.300 -0.138 0.000 1.026 389 V CB 0.933 32.625 31.823 -0.219 0.000 0.981 389 V HN 0.027 nan 8.190 nan 0.000 0.480 390 I N 4.010 124.310 120.570 -0.450 0.000 2.647 390 I HA 0.422 4.592 4.170 0.001 0.000 0.295 390 I C -0.644 175.392 176.117 -0.135 0.000 1.078 390 I CA -0.355 60.662 61.300 -0.473 0.000 1.048 390 I CB 2.125 39.330 38.000 -1.325 0.000 1.239 390 I HN 0.662 nan 8.210 nan 0.000 0.421 391 C N 5.280 124.734 119.300 0.257 0.000 2.298 391 C HA 0.776 5.236 4.460 0.001 0.000 0.323 391 C C 0.124 175.235 174.990 0.201 0.000 1.284 391 C CA -0.271 58.837 59.018 0.150 0.000 1.577 391 C CB -0.174 27.428 27.740 -0.230 0.000 2.249 391 C HN 0.796 nan 8.230 nan 0.000 0.497 392 S N 5.325 121.236 115.700 0.351 0.000 2.500 392 S HA 0.809 5.279 4.470 0.001 0.000 0.301 392 S C -0.679 174.110 174.600 0.314 0.000 1.092 392 S CA -0.574 57.872 58.200 0.411 0.000 1.030 392 S CB 1.324 64.896 63.200 0.619 0.000 1.031 392 S HN 1.626 nan 8.310 nan 0.000 0.483 393 V N 0.032 120.015 119.914 0.115 0.000 2.680 393 V HA 0.956 5.077 4.120 0.001 0.000 0.309 393 V C -0.149 175.888 176.094 -0.096 0.000 1.052 393 V CA -0.616 61.722 62.300 0.063 0.000 0.908 393 V CB 1.074 32.930 31.823 0.055 0.000 1.001 393 V HN 1.167 nan 8.190 nan 0.000 0.431 394 S N 1.631 117.290 115.700 -0.068 0.000 2.689 394 S HA 0.548 5.018 4.470 0.001 0.000 0.306 394 S C 0.346 174.934 174.600 -0.020 0.000 1.104 394 S CA -0.581 57.557 58.200 -0.104 0.000 0.973 394 S CB 1.907 65.058 63.200 -0.082 0.000 1.121 394 S HN 0.792 nan 8.310 nan 0.000 0.523 395 E N 0.284 120.467 120.200 -0.028 0.000 2.516 395 E HA -0.070 4.280 4.350 0.001 0.000 0.199 395 E C 0.146 176.745 176.600 -0.001 0.000 1.069 395 E CA 0.753 57.151 56.400 -0.003 0.000 0.876 395 E CB -0.091 29.601 29.700 -0.014 0.000 0.843 395 E HN 0.733 nan 8.360 nan 0.000 0.530 396 D N -1.038 119.362 120.400 0.001 0.000 2.328 396 D HA 0.009 4.649 4.640 0.001 0.000 0.221 396 D C 0.817 177.116 176.300 -0.003 0.000 1.072 396 D CA 0.776 54.774 54.000 -0.003 0.000 0.850 396 D CB -0.674 40.125 40.800 -0.001 0.000 0.922 396 D HN 0.201 nan 8.370 nan 0.000 0.516 397 N N -1.414 117.290 118.700 0.007 0.000 2.968 397 N HA -0.173 4.567 4.740 0.001 0.000 0.199 397 N C 0.682 176.206 175.510 0.023 0.000 0.935 397 N CA 0.729 53.781 53.050 0.003 0.000 1.036 397 N CB -2.321 36.152 38.487 -0.025 0.000 1.008 397 N HN 0.786 nan 8.380 nan 0.000 0.568 398 I N 0.598 121.203 120.570 0.059 0.000 2.471 398 I HA 0.823 4.994 4.170 0.001 0.000 0.286 398 I C 0.781 177.008 176.117 0.183 0.000 1.079 398 I CA -0.047 61.316 61.300 0.105 0.000 1.398 398 I CB 0.690 38.768 38.000 0.129 0.000 1.403 398 I HN 0.811 nan 8.210 nan 0.000 0.530 399 M N 5.150 124.861 119.600 0.184 0.000 2.268 399 M HA 0.528 5.009 4.480 0.001 0.000 0.344 399 M C -0.706 175.743 176.300 0.247 0.000 1.106 399 M CA -0.414 55.021 55.300 0.224 0.000 1.010 399 M CB 1.176 33.881 32.600 0.176 0.000 1.649 399 M HN 0.849 nan 8.290 nan 0.000 0.443 400 Q N 3.290 123.279 119.800 0.315 0.000 2.356 400 Q HA 0.593 4.934 4.340 0.001 0.000 0.270 400 Q C -1.588 174.647 176.000 0.391 0.000 1.058 400 Q CA -0.869 55.123 55.803 0.314 0.000 0.802 400 Q CB 3.255 32.145 28.738 0.253 0.000 1.303 400 Q HN 0.575 nan 8.270 nan 0.000 0.444 401 V N 3.895 124.008 119.914 0.332 0.000 2.409 401 V HA 0.589 4.709 4.120 0.001 0.000 0.291 401 V C -0.775 175.518 176.094 0.332 0.000 1.020 401 V CA -0.585 61.890 62.300 0.291 0.000 0.848 401 V CB 0.764 32.745 31.823 0.264 0.000 0.990 401 V HN 0.692 nan 8.190 nan 0.000 0.430 402 W N 3.737 125.108 121.300 0.118 0.000 3.167 402 W HA 0.716 5.378 4.660 0.004 0.000 0.324 402 W C -1.532 175.072 176.519 0.142 0.000 1.230 402 W CA -0.924 56.488 57.345 0.111 0.000 1.184 402 W CB 2.011 31.502 29.460 0.052 0.000 1.414 402 W HN 0.555 nan 8.180 nan 0.000 0.551 403 Q N 3.679 123.766 119.800 0.477 0.000 2.274 403 Q HA 0.354 4.694 4.340 0.001 0.000 0.268 403 Q C -0.075 176.135 176.000 0.350 0.000 1.015 403 Q CA -0.659 55.315 55.803 0.286 0.000 0.775 403 Q CB 2.518 31.364 28.738 0.179 0.000 1.256 403 Q HN 0.597 nan 8.270 nan 0.000 0.442 404 M N 1.740 121.394 119.600 0.091 0.000 2.250 404 M HA 0.425 4.905 4.480 0.001 0.000 0.325 404 M C -0.094 176.100 176.300 -0.177 0.000 1.084 404 M CA 0.117 55.150 55.300 -0.444 0.000 1.161 404 M CB 0.555 32.457 32.600 -1.163 0.000 1.481 404 M HN 0.603 nan 8.290 nan 0.000 0.449 405 A N 2.164 124.837 122.820 -0.245 0.000 2.546 405 A HA 0.023 4.343 4.320 0.001 0.000 0.243 405 A C 1.056 178.373 177.584 -0.445 0.000 1.063 405 A CA 0.319 52.236 52.037 -0.201 0.000 0.757 405 A CB -0.164 18.750 19.000 -0.144 0.000 0.991 405 A HN 1.109 nan 8.150 nan 0.000 0.503 406 E N 3.122 123.006 120.200 -0.527 0.000 2.097 406 E HA -0.295 4.056 4.350 0.001 0.000 0.196 406 E C 2.069 178.143 176.600 -0.877 0.000 1.000 406 E CA 2.102 57.857 56.400 -1.075 0.000 0.804 406 E CB -0.371 29.012 29.700 -0.527 0.000 0.740 406 E HN 0.947 nan 8.360 nan 0.000 0.454 407 N N 0.769 119.198 118.700 -0.451 0.000 2.242 407 N HA -0.214 4.527 4.740 0.001 0.000 0.191 407 N C 1.841 177.178 175.510 -0.289 0.000 1.005 407 N CA 1.916 54.790 53.050 -0.293 0.000 0.877 407 N CB -0.784 37.605 38.487 -0.164 0.000 0.983 407 N HN 0.322 nan 8.380 nan 0.000 0.439 408 I N -1.001 119.354 120.570 -0.358 0.000 2.585 408 I HA -0.034 4.136 4.170 0.001 0.000 0.254 408 I C 2.281 178.270 176.117 -0.212 0.000 1.129 408 I CA 0.892 62.061 61.300 -0.218 0.000 1.455 408 I CB -0.210 37.713 38.000 -0.129 0.000 1.111 408 I HN 0.631 nan 8.210 nan 0.000 0.433 409 Y N 0.695 120.778 120.300 -0.361 0.000 2.448 409 Y HA 0.319 4.869 4.550 -0.000 0.000 0.289 409 Y C 1.073 176.869 175.900 -0.174 0.000 1.114 409 Y CA 0.214 58.079 58.100 -0.391 0.000 1.235 409 Y CB -1.175 36.697 38.460 -0.981 0.000 1.045 409 Y HN 0.101 nan 8.280 nan 0.000 0.554 410 N N 0.000 118.559 118.700 -0.236 0.000 1.763 410 N HA 0.000 4.741 4.740 0.001 0.000 0.220 410 N CA 0.000 52.989 53.050 -0.102 0.000 0.885 410 N CB 0.000 38.437 38.487 -0.083 0.000 1.341 410 N HN 0.000 nan 8.380 nan 0.000 0.667