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 2ode_1_C DATA FIRST_RESID 31 DATA SEQUENCE AKEVKLLLLG AGESGKSTIV KQMKIIHEDG YSEDECKQYK VVVYSNTIQS DATA SEQUENCE IIAIIRAMGR LKIDFGEAAR ADDARQLFVL AGSAEEGVMT PELAGVIKRL DATA SEQUENCE WRDGGVQACF SRSREYQLND SASYYLNDLD RISQSNYIPT QQDVLRTRVK DATA SEQUENCE TTGIVETHFT FKDLYFKMFD VGGQRSERKK WIHCFEGVTA IIFCVALSDY DATA SEQUENCE DLVLAEDEEM NRMHESMKLF DSICNNKWFT ETSIILFLNK KDLFEEKIKR DATA SEQUENCE SPLTICYPEY TGSNTYEEAA AYIQCQFEDL NRRKDTKEIY THFTCATDTK DATA SEQUENCE NVQFVFDAVT DVIIKNN 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 31 A HA 0.000 nan 4.320 nan 0.000 0.244 31 A C 0.000 177.556 177.584 -0.046 0.000 1.274 31 A CA 0.000 52.019 52.037 -0.030 0.000 0.836 31 A CB 0.000 18.994 19.000 -0.011 0.000 0.831 32 K N 1.644 122.009 120.400 -0.058 0.000 2.249 32 K HA 0.430 4.752 4.320 0.002 0.000 0.280 32 K C -0.050 176.503 176.600 -0.078 0.000 1.033 32 K CA -0.167 56.075 56.287 -0.074 0.000 0.946 32 K CB 1.036 33.480 32.500 -0.093 0.000 1.005 32 K HN 0.809 nan 8.250 nan 0.000 0.469 33 E N 1.223 121.394 120.200 -0.048 0.000 2.249 33 E HA 0.367 4.718 4.350 0.002 0.000 0.280 33 E C -0.845 175.700 176.600 -0.090 0.000 1.016 33 E CA -0.656 55.742 56.400 -0.004 0.000 0.830 33 E CB 1.800 31.541 29.700 0.068 0.000 1.081 33 E HN 0.243 nan 8.360 nan 0.000 0.395 34 V N 3.372 123.179 119.914 -0.178 0.000 2.588 34 V HA 0.220 4.341 4.120 0.002 0.000 0.304 34 V C -0.344 175.724 176.094 -0.043 0.000 1.042 34 V CA -0.817 61.365 62.300 -0.197 0.000 0.877 34 V CB 1.854 33.379 31.823 -0.496 0.000 0.996 34 V HN 0.534 nan 8.190 nan 0.000 0.425 35 K N 4.460 124.890 120.400 0.051 0.000 2.253 35 K HA 0.598 4.919 4.320 0.002 0.000 0.277 35 K C -1.289 175.405 176.600 0.157 0.000 1.053 35 K CA -0.572 55.811 56.287 0.161 0.000 0.892 35 K CB 1.034 33.618 32.500 0.141 0.000 1.102 35 K HN 0.501 nan 8.250 nan 0.000 0.469 36 L N 6.613 127.985 121.223 0.247 0.000 2.319 36 L HA 0.410 4.751 4.340 0.002 0.000 0.281 36 L C -1.516 175.476 176.870 0.203 0.000 1.005 36 L CA -0.483 54.483 54.840 0.211 0.000 0.828 36 L CB 1.133 43.376 42.059 0.307 0.000 1.227 36 L HN 0.586 nan 8.230 nan 0.000 0.415 37 L N 5.580 126.834 121.223 0.052 0.000 2.289 37 L HA 0.408 4.750 4.340 0.002 0.000 0.285 37 L C -0.794 176.025 176.870 -0.084 0.000 1.049 37 L CA -0.884 53.946 54.840 -0.017 0.000 0.804 37 L CB 1.369 43.337 42.059 -0.152 0.000 1.195 37 L HN 0.430 nan 8.230 nan 0.000 0.428 38 L N 5.237 126.403 121.223 -0.094 0.000 2.259 38 L HA 0.487 4.829 4.340 0.002 0.000 0.288 38 L C -0.044 176.650 176.870 -0.294 0.000 1.051 38 L CA 0.359 55.097 54.840 -0.170 0.000 0.824 38 L CB 0.732 42.722 42.059 -0.116 0.000 1.206 38 L HN 0.422 nan 8.230 nan 0.000 0.429 39 L N 2.228 123.233 121.223 -0.364 0.000 2.301 39 L HA 1.035 5.377 4.340 0.002 0.000 0.264 39 L C 0.316 176.795 176.870 -0.652 0.000 1.016 39 L CA -0.813 53.699 54.840 -0.547 0.000 0.821 39 L CB 2.246 44.050 42.059 -0.425 0.000 1.346 39 L HN 0.647 nan 8.230 nan 0.000 0.429 40 G N 0.022 108.508 108.800 -0.523 0.000 2.345 40 G HA2 0.399 4.361 3.960 0.002 0.000 0.310 40 G HA3 0.399 4.361 3.960 0.002 0.000 0.310 40 G C -1.340 173.584 174.900 0.040 0.000 1.476 40 G CA -0.290 44.451 45.100 -0.599 0.000 0.978 40 G HN 0.816 nan 8.290 nan 0.000 0.656 41 A N -0.349 122.526 122.820 0.092 0.000 2.366 41 A HA 0.726 5.047 4.320 0.002 0.000 0.250 41 A C 1.449 179.107 177.584 0.123 0.000 1.099 41 A CA 0.873 53.015 52.037 0.175 0.000 0.794 41 A CB -0.093 19.019 19.000 0.188 0.000 1.056 41 A HN 2.433 nan 8.150 nan 0.000 0.499 42 G N -0.901 107.974 108.800 0.125 0.000 2.321 42 G HA2 0.365 4.326 3.960 0.002 0.000 0.237 42 G HA3 0.365 4.326 3.960 0.002 0.000 0.237 42 G C 0.231 175.174 174.900 0.072 0.000 1.282 42 G CA 0.690 45.848 45.100 0.097 0.000 0.886 42 G HN 1.023 nan 8.290 nan 0.000 0.528 43 E N -0.137 120.098 120.200 0.059 0.000 3.286 43 E HA -0.307 4.045 4.350 0.002 0.000 0.292 43 E C 1.805 178.428 176.600 0.038 0.000 0.928 43 E CA 0.844 57.271 56.400 0.046 0.000 0.982 43 E CB -1.518 28.210 29.700 0.047 0.000 1.500 43 E HN 0.699 nan 8.360 nan 0.000 0.441 44 S N -1.156 114.562 115.700 0.030 0.000 2.481 44 S HA 0.172 4.644 4.470 0.002 0.000 0.231 44 S C 1.648 176.256 174.600 0.014 0.000 0.996 44 S CA 0.717 58.928 58.200 0.018 0.000 0.942 44 S CB 0.787 63.978 63.200 -0.015 0.000 0.768 44 S HN 0.938 nan 8.310 nan 0.000 0.520 45 G N 0.999 109.804 108.800 0.008 0.000 2.183 45 G HA2 -0.183 3.778 3.960 0.002 0.000 0.168 45 G HA3 -0.183 3.778 3.960 0.002 0.000 0.168 45 G C 0.685 175.587 174.900 0.003 0.000 1.008 45 G CA 0.106 45.213 45.100 0.011 0.000 0.677 45 G HN 0.437 nan 8.290 nan 0.000 0.498 46 K N 0.727 121.114 120.400 -0.022 0.000 2.032 46 K HA -0.043 4.279 4.320 0.002 0.000 0.209 46 K C 2.490 179.070 176.600 -0.033 0.000 1.048 46 K CA 1.775 58.034 56.287 -0.046 0.000 0.927 46 K CB -0.242 32.212 32.500 -0.076 0.000 0.712 46 K HN 0.281 nan 8.250 nan 0.000 0.441 47 S N 0.357 116.047 115.700 -0.018 0.000 2.453 47 S HA -0.063 4.409 4.470 0.002 0.000 0.231 47 S C 1.854 176.440 174.600 -0.024 0.000 1.005 47 S CA 1.237 59.430 58.200 -0.012 0.000 0.949 47 S CB -0.122 63.085 63.200 0.011 0.000 0.774 47 S HN 0.339 nan 8.310 nan 0.000 0.510 48 T N 2.668 117.204 114.554 -0.030 0.000 2.812 48 T HA 0.085 4.436 4.350 0.002 0.000 0.264 48 T C 1.709 176.373 174.700 -0.060 0.000 1.042 48 T CA 0.619 62.687 62.100 -0.053 0.000 1.140 48 T CB -0.180 68.654 68.868 -0.055 0.000 0.870 48 T HN 0.239 nan 8.240 nan 0.000 0.445 49 I N 1.528 122.079 120.570 -0.031 0.000 2.264 49 I HA -0.124 4.047 4.170 0.002 0.000 0.248 49 I C 2.504 178.547 176.117 -0.124 0.000 1.111 49 I CA 1.047 62.326 61.300 -0.035 0.000 1.382 49 I CB -1.373 36.657 38.000 0.049 0.000 1.060 49 I HN 0.126 nan 8.210 nan 0.000 0.418 50 V N 1.044 120.897 119.914 -0.103 0.000 2.295 50 V HA -0.270 3.851 4.120 0.002 0.000 0.246 50 V C 2.497 178.505 176.094 -0.142 0.000 1.049 50 V CA 1.656 63.878 62.300 -0.129 0.000 1.024 50 V CB -0.727 31.053 31.823 -0.070 0.000 0.648 50 V HN 0.392 nan 8.190 nan 0.000 0.447 51 K N -0.369 119.988 120.400 -0.071 0.000 2.103 51 K HA -0.222 4.099 4.320 0.002 0.000 0.207 51 K C 2.284 178.846 176.600 -0.064 0.000 1.048 51 K CA 1.395 57.683 56.287 0.002 0.000 0.930 51 K CB -0.224 32.275 32.500 -0.002 0.000 0.716 51 K HN 0.459 nan 8.250 nan 0.000 0.444 52 Q N -0.101 119.605 119.800 -0.156 0.000 2.119 52 Q HA -0.043 4.298 4.340 0.002 0.000 0.201 52 Q C 2.107 177.874 176.000 -0.388 0.000 0.972 52 Q CA 0.959 56.627 55.803 -0.226 0.000 0.847 52 Q CB -0.065 28.551 28.738 -0.203 0.000 0.903 52 Q HN 0.354 nan 8.270 nan 0.000 0.433 53 M N 0.687 119.981 119.600 -0.510 0.000 2.159 53 M HA -0.150 4.331 4.480 0.002 0.000 0.263 53 M C 2.088 177.992 176.300 -0.659 0.000 1.063 53 M CA 1.353 56.153 55.300 -0.833 0.000 1.110 53 M CB -0.886 31.019 32.600 -1.159 0.000 1.374 53 M HN 0.133 nan 8.290 nan 0.000 0.411 54 K N 0.813 120.951 120.400 -0.436 0.000 2.026 54 K HA -0.127 4.194 4.320 0.002 0.000 0.208 54 K C 1.894 178.315 176.600 -0.300 0.000 1.048 54 K CA 1.344 57.424 56.287 -0.345 0.000 0.929 54 K CB -0.131 32.175 32.500 -0.323 0.000 0.713 54 K HN 0.223 nan 8.250 nan 0.000 0.439 55 I N 0.792 121.227 120.570 -0.224 0.000 2.179 55 I HA -0.285 3.887 4.170 0.002 0.000 0.242 55 I C 2.202 178.161 176.117 -0.264 0.000 1.088 55 I CA 1.346 62.546 61.300 -0.168 0.000 1.357 55 I CB -0.135 37.808 38.000 -0.096 0.000 1.051 55 I HN 0.197 nan 8.210 nan 0.000 0.409 56 I N -0.902 119.418 120.570 -0.416 0.000 2.480 56 I HA -0.178 3.993 4.170 0.002 0.000 0.251 56 I C 1.795 177.489 176.117 -0.706 0.000 1.124 56 I CA 1.091 62.019 61.300 -0.620 0.000 1.444 56 I CB -0.149 37.308 38.000 -0.905 0.000 1.098 56 I HN 0.268 nan 8.210 nan 0.000 0.428 57 H N -0.206 118.604 119.070 -0.433 0.000 3.058 57 H HA 0.385 4.943 4.556 0.002 0.000 0.266 57 H C 0.266 175.470 175.328 -0.206 0.000 1.135 57 H CA 0.065 55.903 56.048 -0.350 0.000 1.174 57 H CB 0.838 30.273 29.762 -0.545 0.000 1.581 57 H HN 0.380 nan 8.280 nan 0.000 0.553 58 E N -0.073 120.036 120.200 -0.152 0.000 2.957 58 E HA 0.146 4.497 4.350 0.002 0.000 0.169 58 E C -0.033 176.492 176.600 -0.124 0.000 0.757 58 E CA -0.626 55.708 56.400 -0.110 0.000 1.082 58 E CB 1.030 30.630 29.700 -0.167 0.000 1.896 58 E HN -0.068 nan 8.360 nan 0.000 0.365 59 D N 0.007 120.317 120.400 -0.150 0.000 2.349 59 D HA 0.178 4.820 4.640 0.002 0.000 0.214 59 D C 0.597 176.800 176.300 -0.162 0.000 1.063 59 D CA 0.819 54.741 54.000 -0.130 0.000 0.847 59 D CB 0.711 41.444 40.800 -0.112 0.000 0.933 59 D HN 0.567 nan 8.370 nan 0.000 0.513 60 G N 0.760 109.426 108.800 -0.223 0.000 2.741 60 G HA2 -0.276 3.686 3.960 0.002 0.000 0.222 60 G HA3 -0.276 3.686 3.960 0.002 0.000 0.222 60 G C -0.969 173.736 174.900 -0.324 0.000 1.364 60 G CA -0.798 44.181 45.100 -0.202 0.000 0.866 60 G HN 0.217 nan 8.290 nan 0.000 0.555 61 Y N 1.485 121.735 120.300 -0.084 0.000 2.335 61 Y HA 0.546 5.097 4.550 0.002 0.000 0.339 61 Y C 1.341 177.212 175.900 -0.048 0.000 0.987 61 Y CA 0.105 58.169 58.100 -0.061 0.000 1.140 61 Y CB 1.610 40.023 38.460 -0.077 0.000 1.173 61 Y HN 0.905 nan 8.280 nan 0.000 0.486 62 S N 1.042 116.777 115.700 0.058 0.000 2.626 62 S HA 0.090 4.561 4.470 0.002 0.000 0.257 62 S C 1.190 175.818 174.600 0.048 0.000 1.288 62 S CA -0.568 57.650 58.200 0.031 0.000 0.980 62 S CB 0.973 64.174 63.200 0.002 0.000 0.975 62 S HN 0.847 nan 8.310 nan 0.000 0.577 63 E N 0.879 121.088 120.200 0.016 0.000 2.051 63 E HA -0.184 4.167 4.350 0.002 0.000 0.192 63 E C 2.333 178.934 176.600 0.002 0.000 0.991 63 E CA 1.593 57.993 56.400 0.000 0.000 0.799 63 E CB -0.874 28.819 29.700 -0.013 0.000 0.748 63 E HN 0.894 nan 8.360 nan 0.000 0.449 64 D N 0.722 121.124 120.400 0.004 0.000 2.123 64 D HA -0.226 4.415 4.640 0.002 0.000 0.196 64 D C 1.765 178.081 176.300 0.027 0.000 0.992 64 D CA 1.642 55.642 54.000 0.001 0.000 0.833 64 D CB -0.634 40.163 40.800 -0.005 0.000 0.954 64 D HN 0.326 nan 8.370 nan 0.000 0.455 65 E N -0.858 119.386 120.200 0.074 0.000 2.072 65 E HA -0.073 4.278 4.350 0.002 0.000 0.191 65 E C 2.412 179.165 176.600 0.254 0.000 0.985 65 E CA 1.008 57.510 56.400 0.170 0.000 0.801 65 E CB -0.235 29.607 29.700 0.236 0.000 0.750 65 E HN 0.671 nan 8.360 nan 0.000 0.452 66 C N 0.811 120.212 119.300 0.168 0.000 2.429 66 C HA -0.125 4.336 4.460 0.002 0.000 0.277 66 C C 2.720 177.725 174.990 0.025 0.000 1.262 66 C CA 0.701 59.770 59.018 0.085 0.000 1.733 66 C CB -0.640 27.085 27.740 -0.026 0.000 2.010 66 C HN 0.301 nan 8.230 nan 0.000 0.483 67 K N -0.212 120.170 120.400 -0.030 0.000 2.103 67 K HA -0.148 4.173 4.320 0.002 0.000 0.207 67 K C 2.505 179.050 176.600 -0.091 0.000 1.048 67 K CA 1.695 57.927 56.287 -0.092 0.000 0.930 67 K CB -1.235 31.219 32.500 -0.076 0.000 0.716 67 K HN 0.825 nan 8.250 nan 0.000 0.444 68 Q N -0.880 118.879 119.800 -0.069 0.000 2.437 68 Q HA -0.055 4.287 4.340 0.002 0.000 0.210 68 Q C 1.657 177.491 176.000 -0.277 0.000 0.972 68 Q CA 1.640 57.348 55.803 -0.158 0.000 0.903 68 Q CB -0.924 27.706 28.738 -0.180 0.000 0.967 68 Q HN 0.823 nan 8.270 nan 0.000 0.486 69 Y N -0.619 119.616 120.300 -0.109 0.000 2.466 69 Y HA 0.161 4.712 4.550 0.003 0.000 0.272 69 Y C 2.275 178.067 175.900 -0.180 0.000 1.169 69 Y CA 0.572 58.599 58.100 -0.122 0.000 1.285 69 Y CB 0.598 38.986 38.460 -0.119 0.000 1.078 69 Y HN 0.327 nan 8.280 nan 0.000 0.523 70 K N 0.569 120.881 120.400 -0.147 0.000 2.026 70 K HA -0.168 4.153 4.320 0.002 0.000 0.208 70 K C 2.011 178.372 176.600 -0.398 0.000 1.048 70 K CA 1.891 57.982 56.287 -0.326 0.000 0.929 70 K CB -0.265 32.006 32.500 -0.382 0.000 0.713 70 K HN 0.277 nan 8.250 nan 0.000 0.439 71 V N -1.229 118.548 119.914 -0.229 0.000 2.594 71 V HA -0.153 3.968 4.120 0.002 0.000 0.253 71 V C 1.995 178.050 176.094 -0.066 0.000 1.069 71 V CA 1.551 63.782 62.300 -0.114 0.000 1.082 71 V CB -0.531 31.256 31.823 -0.060 0.000 0.680 71 V HN 0.093 nan 8.190 nan 0.000 0.469 72 V N -0.070 119.799 119.914 -0.076 0.000 2.323 72 V HA -0.133 3.988 4.120 0.002 0.000 0.244 72 V C 2.688 178.746 176.094 -0.059 0.000 1.041 72 V CA 1.791 64.080 62.300 -0.018 0.000 1.025 72 V CB -0.456 31.410 31.823 0.072 0.000 0.656 72 V HN 0.424 nan 8.190 nan 0.000 0.451 73 V N -0.575 119.260 119.914 -0.132 0.000 2.282 73 V HA -0.306 3.816 4.120 0.002 0.000 0.249 73 V C 2.379 178.334 176.094 -0.232 0.000 1.057 73 V CA 2.276 64.345 62.300 -0.386 0.000 1.032 73 V CB -0.796 30.860 31.823 -0.277 0.000 0.645 73 V HN 0.493 nan 8.190 nan 0.000 0.447 74 Y N 0.017 120.216 120.300 -0.168 0.000 2.200 74 Y HA -0.140 4.412 4.550 0.002 0.000 0.290 74 Y C 2.942 178.771 175.900 -0.118 0.000 1.137 74 Y CA 1.154 59.170 58.100 -0.140 0.000 1.163 74 Y CB -1.326 37.092 38.460 -0.069 0.000 0.988 74 Y HN 0.277 nan 8.280 nan 0.000 0.518 75 S N 0.123 115.868 115.700 0.075 0.000 2.356 75 S HA -0.213 4.259 4.470 0.002 0.000 0.223 75 S C 1.864 176.471 174.600 0.010 0.000 1.032 75 S CA 1.701 59.921 58.200 0.033 0.000 1.005 75 S CB -0.510 62.707 63.200 0.029 0.000 0.867 75 S HN 0.609 nan 8.310 nan 0.000 0.449 76 N N -0.344 118.348 118.700 -0.014 0.000 2.104 76 N HA -0.096 4.645 4.740 0.002 0.000 0.190 76 N C 1.704 177.221 175.510 0.012 0.000 1.024 76 N CA 1.771 54.831 53.050 0.017 0.000 0.853 76 N CB -0.285 38.225 38.487 0.038 0.000 1.008 76 N HN 0.402 nan 8.380 nan 0.000 0.424 77 T N 1.415 115.928 114.554 -0.067 0.000 2.701 77 T HA -0.043 4.309 4.350 0.002 0.000 0.263 77 T C 2.022 176.677 174.700 -0.075 0.000 1.040 77 T CA 0.802 62.858 62.100 -0.073 0.000 1.147 77 T CB -0.182 68.609 68.868 -0.128 0.000 0.865 77 T HN 0.159 nan 8.240 nan 0.000 0.426 78 I N 0.938 121.468 120.570 -0.067 0.000 2.226 78 I HA -0.169 4.003 4.170 0.002 0.000 0.245 78 I C 2.832 178.923 176.117 -0.042 0.000 1.100 78 I CA 1.018 62.274 61.300 -0.073 0.000 1.374 78 I CB -0.316 37.646 38.000 -0.064 0.000 1.057 78 I HN 0.132 nan 8.210 nan 0.000 0.413 79 Q N 0.291 120.089 119.800 -0.003 0.000 2.167 79 Q HA -0.114 4.227 4.340 0.002 0.000 0.202 79 Q C 2.441 178.470 176.000 0.048 0.000 0.970 79 Q CA 1.364 57.185 55.803 0.030 0.000 0.855 79 Q CB -0.397 28.372 28.738 0.050 0.000 0.911 79 Q HN 0.430 nan 8.270 nan 0.000 0.438 80 S N 0.948 116.674 115.700 0.043 0.000 2.345 80 S HA -0.117 4.355 4.470 0.002 0.000 0.220 80 S C 1.903 176.542 174.600 0.064 0.000 1.031 80 S CA 0.902 59.145 58.200 0.071 0.000 0.996 80 S CB -0.241 62.990 63.200 0.052 0.000 0.882 80 S HN 0.284 nan 8.310 nan 0.000 0.445 81 I N 1.917 122.483 120.570 -0.006 0.000 2.286 81 I HA -0.103 4.069 4.170 0.002 0.000 0.248 81 I C 1.816 177.940 176.117 0.013 0.000 1.115 81 I CA 1.086 62.393 61.300 0.011 0.000 1.392 81 I CB -0.295 37.679 38.000 -0.043 0.000 1.065 81 I HN 0.250 nan 8.210 nan 0.000 0.418 82 I N 0.296 120.846 120.570 -0.034 0.000 2.226 82 I HA -0.313 3.858 4.170 0.002 0.000 0.245 82 I C 2.590 178.747 176.117 0.066 0.000 1.100 82 I CA 1.302 62.577 61.300 -0.042 0.000 1.374 82 I CB -0.618 37.362 38.000 -0.034 0.000 1.057 82 I HN 0.292 nan 8.210 nan 0.000 0.413 83 A N 1.007 123.880 122.820 0.088 0.000 1.908 83 A HA -0.214 4.108 4.320 0.002 0.000 0.218 83 A C 2.261 179.845 177.584 -0.000 0.000 1.181 83 A CA 1.747 53.844 52.037 0.100 0.000 0.627 83 A CB -0.848 18.270 19.000 0.196 0.000 0.818 83 A HN 0.419 nan 8.150 nan 0.000 0.445 84 I N -0.296 120.321 120.570 0.079 0.000 2.286 84 I HA -0.185 3.986 4.170 0.002 0.000 0.245 84 I C 2.155 178.245 176.117 -0.045 0.000 1.104 84 I CA 0.640 61.966 61.300 0.043 0.000 1.397 84 I CB -0.255 37.915 38.000 0.284 0.000 1.072 84 I HN 0.230 nan 8.210 nan 0.000 0.417 85 I N 0.888 121.482 120.570 0.039 0.000 2.179 85 I HA -0.245 3.926 4.170 0.002 0.000 0.242 85 I C 2.665 178.797 176.117 0.026 0.000 1.088 85 I CA 1.612 62.949 61.300 0.062 0.000 1.357 85 I CB -1.294 36.789 38.000 0.137 0.000 1.051 85 I HN 0.255 nan 8.210 nan 0.000 0.409 86 R N 0.724 121.258 120.500 0.058 0.000 2.103 86 R HA -0.167 4.175 4.340 0.002 0.000 0.242 86 R C 2.284 178.521 176.300 -0.106 0.000 1.142 86 R CA 1.696 57.812 56.100 0.026 0.000 0.960 86 R CB -0.474 29.859 30.300 0.055 0.000 0.858 86 R HN 0.386 nan 8.270 nan 0.000 0.439 87 A N 0.871 123.531 122.820 -0.267 0.000 2.015 87 A HA -0.130 4.192 4.320 0.002 0.000 0.219 87 A C 2.132 179.562 177.584 -0.257 0.000 1.163 87 A CA 1.152 52.941 52.037 -0.413 0.000 0.646 87 A CB -0.368 17.937 19.000 -1.158 0.000 0.806 87 A HN 0.205 nan 8.150 nan 0.000 0.448 88 M N -0.611 118.862 119.600 -0.211 0.000 2.159 88 M HA -0.101 4.380 4.480 0.002 0.000 0.263 88 M C 2.296 178.506 176.300 -0.150 0.000 1.063 88 M CA 1.335 56.526 55.300 -0.182 0.000 1.110 88 M CB -0.588 31.859 32.600 -0.256 0.000 1.374 88 M HN 0.513 nan 8.290 nan 0.000 0.411 89 G N 0.676 109.403 108.800 -0.122 0.000 2.433 89 G HA2 -0.207 3.755 3.960 0.002 0.000 0.216 89 G HA3 -0.207 3.755 3.960 0.002 0.000 0.216 89 G C 1.620 176.480 174.900 -0.067 0.000 1.186 89 G CA 0.628 45.678 45.100 -0.083 0.000 0.779 89 G HN 0.406 nan 8.290 nan 0.000 0.543 90 R N -0.167 120.292 120.500 -0.068 0.000 2.115 90 R HA 0.147 4.489 4.340 0.002 0.000 0.230 90 R C 2.229 178.508 176.300 -0.035 0.000 1.111 90 R CA 0.591 56.664 56.100 -0.045 0.000 0.976 90 R CB -0.293 29.983 30.300 -0.039 0.000 0.870 90 R HN 0.332 nan 8.270 nan 0.000 0.445 91 L N 0.588 121.781 121.223 -0.049 0.000 2.592 91 L HA 0.139 4.480 4.340 0.002 0.000 0.227 91 L C 0.817 177.668 176.870 -0.032 0.000 1.127 91 L CA 0.141 54.965 54.840 -0.025 0.000 0.884 91 L CB -0.155 41.898 42.059 -0.010 0.000 1.065 91 L HN 0.194 nan 8.230 nan 0.000 0.457 92 K N 1.181 121.552 120.400 -0.048 0.000 3.257 92 K HA -0.200 4.121 4.320 0.002 0.000 0.270 92 K C -0.321 176.246 176.600 -0.055 0.000 0.984 92 K CA 1.341 57.598 56.287 -0.049 0.000 0.739 92 K CB -3.138 29.345 32.500 -0.029 0.000 1.351 92 K HN 0.438 nan 8.250 nan 0.000 0.463 93 I N 1.411 121.930 120.570 -0.085 0.000 2.378 93 I HA 0.340 4.512 4.170 0.002 0.000 0.291 93 I C 0.066 176.089 176.117 -0.157 0.000 0.992 93 I CA -1.087 60.158 61.300 -0.092 0.000 1.154 93 I CB 1.830 39.782 38.000 -0.081 0.000 1.315 93 I HN 0.319 nan 8.210 nan 0.000 0.448 94 D N 4.858 125.191 120.400 -0.113 0.000 2.283 94 D HA 0.283 4.924 4.640 0.002 0.000 0.248 94 D C -0.276 175.954 176.300 -0.117 0.000 1.072 94 D CA -0.095 53.833 54.000 -0.119 0.000 0.929 94 D CB 0.973 41.761 40.800 -0.021 0.000 1.182 94 D HN 0.050 nan 8.370 nan 0.000 0.433 95 F N 0.524 120.481 119.950 0.012 0.000 2.563 95 F HA 0.155 4.683 4.527 0.002 0.000 0.363 95 F C 1.920 177.722 175.800 0.002 0.000 1.123 95 F CA -0.003 58.003 58.000 0.009 0.000 1.307 95 F CB 0.433 39.440 39.000 0.011 0.000 1.115 95 F HN 0.406 nan 8.300 nan 0.000 0.592 96 G N 1.796 110.726 108.800 0.217 0.000 2.418 96 G HA2 -0.134 3.828 3.960 0.002 0.000 0.217 96 G HA3 -0.134 3.828 3.960 0.002 0.000 0.217 96 G C 0.101 175.053 174.900 0.088 0.000 1.158 96 G CA 0.357 45.522 45.100 0.108 0.000 0.771 96 G HN 0.603 nan 8.290 nan 0.000 0.545 97 E N -0.511 119.741 120.200 0.086 0.000 2.199 97 E HA 0.530 4.881 4.350 0.002 0.000 0.265 97 E C 0.833 177.442 176.600 0.016 0.000 0.882 97 E CA -0.328 56.090 56.400 0.029 0.000 0.759 97 E CB 1.962 31.651 29.700 -0.019 0.000 1.148 97 E HN 0.066 nan 8.360 nan 0.000 0.412 98 A N 3.106 125.945 122.820 0.032 0.000 1.986 98 A HA -0.246 4.075 4.320 0.002 0.000 0.220 98 A C 2.101 179.654 177.584 -0.051 0.000 1.171 98 A CA 2.188 54.246 52.037 0.034 0.000 0.640 98 A CB -0.488 18.534 19.000 0.036 0.000 0.811 98 A HN 0.684 nan 8.150 nan 0.000 0.451 99 A N -0.591 122.181 122.820 -0.080 0.000 2.070 99 A HA -0.132 4.190 4.320 0.002 0.000 0.220 99 A C 2.039 179.496 177.584 -0.211 0.000 1.159 99 A CA 1.193 53.164 52.037 -0.110 0.000 0.656 99 A CB -0.409 18.542 19.000 -0.081 0.000 0.800 99 A HN 0.438 nan 8.150 nan 0.000 0.453 100 R N -0.207 120.074 120.500 -0.364 0.000 2.189 100 R HA -0.035 4.306 4.340 0.002 0.000 0.223 100 R C 2.233 178.049 176.300 -0.807 0.000 1.092 100 R CA 1.075 56.794 56.100 -0.635 0.000 0.989 100 R CB -1.074 28.672 30.300 -0.924 0.000 0.876 100 R HN 0.540 nan 8.270 nan 0.000 0.457 101 A N 1.818 124.285 122.820 -0.589 0.000 1.948 101 A HA -0.216 4.105 4.320 0.002 0.000 0.220 101 A C 1.590 179.123 177.584 -0.086 0.000 1.177 101 A CA 1.963 53.895 52.037 -0.176 0.000 0.636 101 A CB -0.296 18.722 19.000 0.030 0.000 0.815 101 A HN 0.173 nan 8.150 nan 0.000 0.449 102 D N -0.003 120.334 120.400 -0.106 0.000 2.123 102 D HA -0.094 4.547 4.640 0.002 0.000 0.200 102 D C 1.344 177.606 176.300 -0.063 0.000 0.976 102 D CA 1.231 55.197 54.000 -0.057 0.000 0.831 102 D CB -0.442 40.325 40.800 -0.055 0.000 0.974 102 D HN 0.392 nan 8.370 nan 0.000 0.469 103 D N 0.792 121.119 120.400 -0.121 0.000 2.144 103 D HA -0.097 4.544 4.640 0.002 0.000 0.199 103 D C 2.033 178.280 176.300 -0.087 0.000 0.984 103 D CA 1.076 55.008 54.000 -0.113 0.000 0.834 103 D CB -0.204 40.504 40.800 -0.153 0.000 0.955 103 D HN 0.112 nan 8.370 nan 0.000 0.465 104 A N 1.676 124.446 122.820 -0.082 0.000 1.883 104 A HA -0.258 4.064 4.320 0.002 0.000 0.217 104 A C 2.200 179.862 177.584 0.130 0.000 1.186 104 A CA 2.370 54.435 52.037 0.048 0.000 0.624 104 A CB -0.665 18.475 19.000 0.234 0.000 0.822 104 A HN 0.346 nan 8.150 nan 0.000 0.444 105 R N -1.079 119.515 120.500 0.157 0.000 2.075 105 R HA -0.171 4.171 4.340 0.002 0.000 0.232 105 R C 2.094 178.480 176.300 0.142 0.000 1.126 105 R CA 1.848 58.078 56.100 0.216 0.000 0.963 105 R CB -0.509 29.869 30.300 0.129 0.000 0.858 105 R HN 0.389 nan 8.270 nan 0.000 0.435 106 Q N 0.764 120.592 119.800 0.047 0.000 2.181 106 Q HA -0.119 4.223 4.340 0.002 0.000 0.205 106 Q C 1.960 177.946 176.000 -0.025 0.000 0.980 106 Q CA 1.478 57.286 55.803 0.008 0.000 0.862 106 Q CB -0.275 28.449 28.738 -0.023 0.000 0.905 106 Q HN 0.430 nan 8.270 nan 0.000 0.429 107 L N -0.762 120.408 121.223 -0.088 0.000 2.012 107 L HA -0.127 4.215 4.340 0.002 0.000 0.210 107 L C 1.681 178.417 176.870 -0.223 0.000 1.073 107 L CA 1.811 56.526 54.840 -0.208 0.000 0.748 107 L CB -0.646 41.204 42.059 -0.350 0.000 0.891 107 L HN 0.219 nan 8.230 nan 0.000 0.431 108 F N -1.242 118.713 119.950 0.008 0.000 2.234 108 F HA -0.126 4.402 4.527 0.002 0.000 0.299 108 F C 2.355 178.157 175.800 0.002 0.000 1.087 108 F CA 1.311 59.316 58.000 0.009 0.000 1.340 108 F CB -1.056 37.954 39.000 0.015 0.000 1.031 108 F HN -0.095 nan 8.300 nan 0.000 0.500 109 V N 0.182 120.184 119.914 0.148 0.000 2.295 109 V HA -0.263 3.859 4.120 0.002 0.000 0.246 109 V C 2.073 178.192 176.094 0.040 0.000 1.049 109 V CA 1.582 63.931 62.300 0.080 0.000 1.024 109 V CB -0.631 31.223 31.823 0.052 0.000 0.648 109 V HN 0.299 nan 8.190 nan 0.000 0.447 110 L N 0.051 121.278 121.223 0.007 0.000 2.592 110 L HA 0.230 4.571 4.340 0.002 0.000 0.227 110 L C 2.364 179.218 176.870 -0.026 0.000 1.127 110 L CA 0.478 55.307 54.840 -0.018 0.000 0.884 110 L CB -0.585 41.448 42.059 -0.043 0.000 1.065 110 L HN 0.297 nan 8.230 nan 0.000 0.457 111 A N 0.559 123.372 122.820 -0.011 0.000 2.076 111 A HA -0.074 4.248 4.320 0.002 0.000 0.220 111 A C 1.986 179.569 177.584 -0.003 0.000 1.160 111 A CA 1.642 53.668 52.037 -0.020 0.000 0.653 111 A CB -0.496 18.512 19.000 0.013 0.000 0.801 111 A HN 0.440 nan 8.150 nan 0.000 0.455 112 G N -0.854 107.952 108.800 0.009 0.000 3.575 112 G HA2 0.255 4.216 3.960 0.002 0.000 0.273 112 G HA3 0.255 4.216 3.960 0.002 0.000 0.273 112 G C 1.207 176.112 174.900 0.008 0.000 1.053 112 G CA 0.915 46.023 45.100 0.014 0.000 0.803 112 G HN 0.655 nan 8.290 nan 0.000 0.528 113 S N -0.050 115.646 115.700 -0.007 0.000 2.481 113 S HA 0.210 4.681 4.470 0.002 0.000 0.231 113 S C 1.950 176.548 174.600 -0.005 0.000 0.996 113 S CA 0.928 59.122 58.200 -0.010 0.000 0.942 113 S CB 0.122 63.306 63.200 -0.027 0.000 0.768 113 S HN 0.423 nan 8.310 nan 0.000 0.520 114 A N 0.350 123.169 122.820 -0.003 0.000 2.462 114 A HA 0.453 4.775 4.320 0.002 0.000 0.261 114 A C 1.604 179.248 177.584 0.100 0.000 1.323 114 A CA -0.037 52.026 52.037 0.044 0.000 0.913 114 A CB -0.357 18.638 19.000 -0.008 0.000 1.028 114 A HN 0.456 nan 8.150 nan 0.000 0.511 115 E N 0.318 120.551 120.200 0.055 0.000 2.072 115 E HA -0.040 4.311 4.350 0.002 0.000 0.190 115 E C 1.856 178.482 176.600 0.042 0.000 0.982 115 E CA 1.434 57.861 56.400 0.045 0.000 0.803 115 E CB 0.023 29.739 29.700 0.026 0.000 0.755 115 E HN 0.626 nan 8.360 nan 0.000 0.453 116 E N -0.470 119.755 120.200 0.042 0.000 2.359 116 E HA 0.301 4.653 4.350 0.002 0.000 0.187 116 E C 1.073 177.703 176.600 0.050 0.000 1.081 116 E CA 0.546 56.966 56.400 0.032 0.000 0.929 116 E CB -0.829 28.885 29.700 0.023 0.000 1.086 116 E HN 0.382 nan 8.360 nan 0.000 0.462 117 G N -2.302 106.554 108.800 0.093 0.000 2.157 117 G HA2 0.083 4.045 3.960 0.002 0.000 0.248 117 G HA3 0.083 4.045 3.960 0.002 0.000 0.248 117 G C 0.611 175.678 174.900 0.279 0.000 0.979 117 G CA 0.251 45.426 45.100 0.125 0.000 0.650 117 G HN 1.651 nan 8.290 nan 0.000 0.529 118 V N 0.414 120.467 119.914 0.231 0.000 2.384 118 V HA 0.861 4.982 4.120 0.002 0.000 0.287 118 V C 0.197 176.326 176.094 0.059 0.000 1.020 118 V CA -0.444 61.967 62.300 0.186 0.000 0.850 118 V CB 1.644 33.516 31.823 0.082 0.000 0.987 118 V HN 0.549 nan 8.190 nan 0.000 0.436 119 M N 6.115 125.655 119.600 -0.101 0.000 2.088 119 M HA 0.504 4.985 4.480 0.002 0.000 0.346 119 M C 0.612 176.798 176.300 -0.190 0.000 1.111 119 M CA -0.466 54.611 55.300 -0.372 0.000 1.017 119 M CB 1.052 33.110 32.600 -0.904 0.000 1.568 119 M HN 0.853 nan 8.290 nan 0.000 0.445 120 T N 3.123 117.596 114.554 -0.136 0.000 2.900 120 T HA 0.276 4.627 4.350 0.002 0.000 0.307 120 T C -2.097 172.545 174.700 -0.096 0.000 1.065 120 T CA -1.274 60.774 62.100 -0.087 0.000 1.105 120 T CB 0.297 69.126 68.868 -0.065 0.000 0.979 120 T HN 0.499 nan 8.240 nan 0.000 0.544 121 P HA -0.148 nan 4.420 nan 0.000 0.217 121 P C 1.433 178.693 177.300 -0.067 0.000 1.151 121 P CA 1.238 64.299 63.100 -0.063 0.000 0.849 121 P CB 0.098 31.773 31.700 -0.043 0.000 0.787 122 E N -0.824 119.340 120.200 -0.061 0.000 2.072 122 E HA -0.179 4.172 4.350 0.002 0.000 0.191 122 E C 1.878 178.434 176.600 -0.073 0.000 0.985 122 E CA 0.712 57.078 56.400 -0.058 0.000 0.801 122 E CB -0.534 29.138 29.700 -0.047 0.000 0.750 122 E HN 0.008 nan 8.360 nan 0.000 0.452 123 L N 0.991 122.160 121.223 -0.090 0.000 2.027 123 L HA -0.058 4.284 4.340 0.002 0.000 0.206 123 L C 2.312 179.106 176.870 -0.127 0.000 1.074 123 L CA 2.166 56.939 54.840 -0.112 0.000 0.745 123 L CB -0.813 41.165 42.059 -0.135 0.000 0.898 123 L HN 0.190 nan 8.230 nan 0.000 0.433 124 A N -0.482 122.254 122.820 -0.140 0.000 1.917 124 A HA -0.148 4.173 4.320 0.002 0.000 0.219 124 A C 2.341 179.868 177.584 -0.095 0.000 1.182 124 A CA 1.813 53.767 52.037 -0.138 0.000 0.633 124 A CB -1.637 17.281 19.000 -0.137 0.000 0.819 124 A HN 0.544 nan 8.150 nan 0.000 0.448 125 G N -0.776 107.978 108.800 -0.077 0.000 2.421 125 G HA2 -0.092 3.869 3.960 0.002 0.000 0.216 125 G HA3 -0.092 3.869 3.960 0.002 0.000 0.216 125 G C 1.528 176.394 174.900 -0.056 0.000 1.171 125 G CA 1.173 46.238 45.100 -0.058 0.000 0.775 125 G HN 0.321 nan 8.290 nan 0.000 0.543 126 V N 1.236 121.109 119.914 -0.067 0.000 2.287 126 V HA -0.177 3.944 4.120 0.002 0.000 0.248 126 V C 2.816 178.875 176.094 -0.059 0.000 1.053 126 V CA 1.678 63.936 62.300 -0.069 0.000 1.027 126 V CB -0.384 31.391 31.823 -0.081 0.000 0.646 126 V HN 0.403 nan 8.190 nan 0.000 0.447 127 I N -0.193 120.337 120.570 -0.068 0.000 2.179 127 I HA -0.285 3.886 4.170 0.002 0.000 0.242 127 I C 2.571 178.702 176.117 0.025 0.000 1.088 127 I CA 1.946 63.217 61.300 -0.049 0.000 1.357 127 I CB -0.500 37.438 38.000 -0.104 0.000 1.051 127 I HN 0.305 nan 8.210 nan 0.000 0.409 128 K N 1.415 121.822 120.400 0.012 0.000 2.020 128 K HA -0.229 4.093 4.320 0.002 0.000 0.212 128 K C 2.347 178.990 176.600 0.070 0.000 1.050 128 K CA 1.709 58.034 56.287 0.063 0.000 0.929 128 K CB -0.097 32.411 32.500 0.013 0.000 0.714 128 K HN 0.196 nan 8.250 nan 0.000 0.443 129 R N 0.368 120.876 120.500 0.014 0.000 2.081 129 R HA -0.085 4.256 4.340 0.002 0.000 0.235 129 R C 2.510 178.812 176.300 0.004 0.000 1.131 129 R CA 1.506 57.600 56.100 -0.010 0.000 0.960 129 R CB -0.369 29.902 30.300 -0.048 0.000 0.856 129 R HN 0.252 nan 8.270 nan 0.000 0.436 130 L N -0.531 120.708 121.223 0.028 0.000 1.994 130 L HA -0.210 4.131 4.340 0.002 0.000 0.208 130 L C 2.500 179.477 176.870 0.177 0.000 1.071 130 L CA 1.366 56.256 54.840 0.083 0.000 0.745 130 L CB -0.621 41.491 42.059 0.088 0.000 0.892 130 L HN 0.449 nan 8.230 nan 0.000 0.431 131 W N 1.566 122.849 121.300 -0.027 0.000 2.342 131 W HA -0.229 4.432 4.660 0.003 0.000 0.297 131 W C 2.172 178.668 176.519 -0.039 0.000 1.213 131 W CA 1.256 58.575 57.345 -0.044 0.000 1.251 131 W CB 0.012 29.424 29.460 -0.080 0.000 1.136 131 W HN 0.128 nan 8.180 nan 0.000 0.526 132 R N 0.117 120.567 120.500 -0.083 0.000 2.310 132 R HA -0.006 4.336 4.340 0.002 0.000 0.202 132 R C 0.055 176.278 176.300 -0.129 0.000 0.933 132 R CA 0.201 56.185 56.100 -0.192 0.000 1.054 132 R CB -0.368 29.877 30.300 -0.093 0.000 0.985 132 R HN 0.047 nan 8.270 nan 0.000 0.489 133 D N -0.599 119.768 120.400 -0.056 0.000 2.382 133 D HA 0.031 4.672 4.640 0.002 0.000 0.245 133 D C 1.361 177.654 176.300 -0.011 0.000 1.120 133 D CA 0.125 54.126 54.000 0.001 0.000 0.890 133 D CB 1.229 42.086 40.800 0.095 0.000 1.201 133 D HN 0.080 nan 8.370 nan 0.000 0.433 134 G N 2.547 111.348 108.800 0.002 0.000 2.422 134 G HA2 -0.194 3.767 3.960 0.002 0.000 0.218 134 G HA3 -0.194 3.767 3.960 0.002 0.000 0.218 134 G C 1.353 176.265 174.900 0.019 0.000 1.146 134 G CA 0.621 45.717 45.100 -0.007 0.000 0.769 134 G HN 0.620 nan 8.290 nan 0.000 0.547 135 G N 0.266 109.104 108.800 0.063 0.000 2.403 135 G HA2 -0.078 3.883 3.960 0.002 0.000 0.216 135 G HA3 -0.078 3.883 3.960 0.002 0.000 0.216 135 G C 1.744 176.674 174.900 0.051 0.000 1.154 135 G CA 1.057 46.186 45.100 0.048 0.000 0.784 135 G HN 0.305 nan 8.290 nan 0.000 0.538 136 V N 0.443 120.423 119.914 0.111 0.000 2.343 136 V HA -0.171 3.951 4.120 0.002 0.000 0.247 136 V C 2.968 179.130 176.094 0.112 0.000 1.051 136 V CA 1.694 64.075 62.300 0.136 0.000 1.036 136 V CB -0.284 31.662 31.823 0.205 0.000 0.654 136 V HN 0.281 nan 8.190 nan 0.000 0.451 137 Q N -0.245 119.556 119.800 0.002 0.000 2.119 137 Q HA -0.084 4.258 4.340 0.002 0.000 0.201 137 Q C 2.464 178.526 176.000 0.103 0.000 0.972 137 Q CA 1.744 57.530 55.803 -0.028 0.000 0.847 137 Q CB -0.593 28.044 28.738 -0.170 0.000 0.903 137 Q HN 0.645 nan 8.270 nan 0.000 0.433 138 A N 0.244 123.101 122.820 0.062 0.000 1.908 138 A HA -0.209 4.113 4.320 0.002 0.000 0.218 138 A C 2.493 180.134 177.584 0.094 0.000 1.181 138 A CA 1.608 53.681 52.037 0.059 0.000 0.627 138 A CB -1.131 17.886 19.000 0.029 0.000 0.818 138 A HN 0.507 nan 8.150 nan 0.000 0.445 139 C N -1.688 117.687 119.300 0.124 0.000 2.446 139 C HA -0.040 4.422 4.460 0.002 0.000 0.277 139 C C 2.415 177.593 174.990 0.314 0.000 1.275 139 C CA 0.971 60.094 59.018 0.175 0.000 1.727 139 C CB -1.556 26.247 27.740 0.105 0.000 2.010 139 C HN 0.666 nan 8.230 nan 0.000 0.486 140 F N 2.184 122.259 119.950 0.209 0.000 2.115 140 F HA -0.159 4.370 4.527 0.002 0.000 0.300 140 F C 2.361 178.248 175.800 0.145 0.000 1.092 140 F CA 2.306 60.456 58.000 0.250 0.000 1.245 140 F CB -0.744 38.402 39.000 0.243 0.000 0.995 140 F HN 0.186 nan 8.300 nan 0.000 0.481 141 S N -0.053 115.607 115.700 -0.067 0.000 2.442 141 S HA -0.121 4.351 4.470 0.002 0.000 0.236 141 S C 1.560 176.054 174.600 -0.178 0.000 1.007 141 S CA 0.996 59.087 58.200 -0.183 0.000 0.965 141 S CB -0.366 62.820 63.200 -0.024 0.000 0.773 141 S HN 0.401 nan 8.310 nan 0.000 0.504 142 R N 1.117 121.573 120.500 -0.074 0.000 2.586 142 R HA 0.170 4.511 4.340 0.002 0.000 0.306 142 R C 1.688 177.905 176.300 -0.138 0.000 1.079 142 R CA 0.248 56.321 56.100 -0.046 0.000 1.083 142 R CB 0.079 30.416 30.300 0.062 0.000 1.306 142 R HN 0.416 nan 8.270 nan 0.000 0.567 143 S N 0.986 116.455 115.700 -0.384 0.000 2.442 143 S HA -0.222 4.249 4.470 0.002 0.000 0.236 143 S C 1.922 176.067 174.600 -0.759 0.000 1.007 143 S CA 0.772 58.423 58.200 -0.916 0.000 0.965 143 S CB -0.166 62.640 63.200 -0.656 0.000 0.773 143 S HN 0.483 nan 8.310 nan 0.000 0.504 144 R N 1.495 121.744 120.500 -0.417 0.000 2.249 144 R HA -0.022 4.320 4.340 0.002 0.000 0.230 144 R C 1.385 177.554 176.300 -0.219 0.000 1.121 144 R CA 1.630 57.554 56.100 -0.294 0.000 0.997 144 R CB -0.611 29.549 30.300 -0.232 0.000 0.867 144 R HN 0.524 nan 8.270 nan 0.000 0.465 145 E N -0.073 120.016 120.200 -0.185 0.000 2.489 145 E HA 0.009 4.360 4.350 0.002 0.000 0.193 145 E C -0.380 176.286 176.600 0.112 0.000 1.057 145 E CA 0.391 56.788 56.400 -0.005 0.000 0.866 145 E CB 0.142 29.899 29.700 0.094 0.000 0.916 145 E HN 0.550 nan 8.360 nan 0.000 0.500 146 Y N -2.442 117.851 120.300 -0.013 0.000 3.141 146 Y HA 0.477 5.028 4.550 0.002 0.000 0.290 146 Y C -0.913 174.993 175.900 0.010 0.000 1.817 146 Y CA -1.431 56.673 58.100 0.006 0.000 1.067 146 Y CB 0.654 39.127 38.460 0.021 0.000 1.645 146 Y HN -0.401 nan 8.280 nan 0.000 0.470 147 Q N 1.656 121.573 119.800 0.195 0.000 2.357 147 Q HA 0.518 4.859 4.340 0.002 0.000 0.266 147 Q C -1.914 174.175 176.000 0.148 0.000 1.021 147 Q CA -0.442 55.413 55.803 0.088 0.000 0.784 147 Q CB 2.349 31.150 28.738 0.104 0.000 1.243 147 Q HN 0.714 nan 8.270 nan 0.000 0.465 148 L N 2.912 124.157 121.223 0.035 0.000 2.410 148 L HA 0.469 4.811 4.340 0.002 0.000 0.270 148 L C -0.789 176.129 176.870 0.080 0.000 0.983 148 L CA -0.436 54.469 54.840 0.108 0.000 0.822 148 L CB 1.745 43.861 42.059 0.094 0.000 1.285 148 L HN 0.350 nan 8.230 nan 0.000 0.409 149 N N 2.593 121.359 118.700 0.111 0.000 2.412 149 N HA -0.013 4.729 4.740 0.002 0.000 0.254 149 N C 0.415 175.981 175.510 0.093 0.000 1.232 149 N CA 0.083 53.191 53.050 0.096 0.000 0.880 149 N CB 0.603 39.160 38.487 0.117 0.000 1.076 149 N HN 0.583 nan 8.380 nan 0.000 0.458 150 D N 0.328 120.765 120.400 0.062 0.000 2.218 150 D HA -0.081 4.560 4.640 0.002 0.000 0.204 150 D C 0.668 176.997 176.300 0.049 0.000 0.976 150 D CA 1.234 55.266 54.000 0.054 0.000 0.853 150 D CB 0.104 40.919 40.800 0.026 0.000 0.939 150 D HN 0.378 nan 8.370 nan 0.000 0.481 151 S N -0.005 115.708 115.700 0.021 0.000 2.631 151 S HA 0.182 4.653 4.470 0.002 0.000 0.217 151 S C 1.842 176.449 174.600 0.013 0.000 0.958 151 S CA 0.261 58.421 58.200 -0.067 0.000 0.920 151 S CB 0.427 63.507 63.200 -0.200 0.000 0.776 151 S HN 0.291 nan 8.310 nan 0.000 0.517 152 A N 2.617 125.493 122.820 0.093 0.000 1.869 152 A HA -0.200 4.121 4.320 0.002 0.000 0.218 152 A C 2.387 179.881 177.584 -0.149 0.000 1.203 152 A CA 2.343 54.407 52.037 0.044 0.000 0.638 152 A CB -1.211 17.866 19.000 0.129 0.000 0.831 152 A HN 0.658 nan 8.150 nan 0.000 0.450 153 S N -2.027 113.632 115.700 -0.068 0.000 2.406 153 S HA -0.191 4.280 4.470 0.002 0.000 0.228 153 S C 1.899 176.443 174.600 -0.093 0.000 1.020 153 S CA 1.303 59.403 58.200 -0.167 0.000 0.965 153 S CB -0.856 62.414 63.200 0.118 0.000 0.798 153 S HN 0.636 nan 8.310 nan 0.000 0.488 154 Y N 1.607 121.801 120.300 -0.176 0.000 2.114 154 Y HA -0.244 4.307 4.550 0.002 0.000 0.282 154 Y C 2.009 177.757 175.900 -0.254 0.000 1.165 154 Y CA 1.901 59.853 58.100 -0.247 0.000 1.148 154 Y CB -0.535 37.694 38.460 -0.385 0.000 0.972 154 Y HN 0.236 nan 8.280 nan 0.000 0.504 155 Y N -0.578 119.686 120.300 -0.060 0.000 2.243 155 Y HA -0.092 4.460 4.550 0.002 0.000 0.293 155 Y C 2.329 178.032 175.900 -0.328 0.000 1.124 155 Y CA 1.121 59.116 58.100 -0.175 0.000 1.159 155 Y CB -0.782 37.648 38.460 -0.050 0.000 1.008 155 Y HN 0.092 nan 8.280 nan 0.000 0.527 156 L N -0.136 120.873 121.223 -0.356 0.000 2.093 156 L HA -0.224 4.117 4.340 0.002 0.000 0.208 156 L C 1.817 178.396 176.870 -0.484 0.000 1.085 156 L CA 1.104 55.493 54.840 -0.751 0.000 0.755 156 L CB -0.443 40.539 42.059 -1.794 0.000 0.904 156 L HN 0.217 nan 8.230 nan 0.000 0.435 157 N N -0.656 117.909 118.700 -0.226 0.000 2.396 157 N HA -0.138 4.603 4.740 0.002 0.000 0.180 157 N C 0.768 176.234 175.510 -0.073 0.000 1.028 157 N CA 0.996 54.066 53.050 0.034 0.000 0.893 157 N CB -0.052 38.469 38.487 0.056 0.000 0.967 157 N HN 0.231 nan 8.380 nan 0.000 0.440 158 D N 0.046 120.341 120.400 -0.176 0.000 2.559 158 D HA 0.073 4.714 4.640 0.002 0.000 0.234 158 D C 1.394 177.599 176.300 -0.157 0.000 1.226 158 D CA -0.272 53.617 54.000 -0.184 0.000 0.830 158 D CB 0.343 40.959 40.800 -0.307 0.000 1.028 158 D HN 0.030 nan 8.370 nan 0.000 0.492 159 L N 0.637 121.779 121.223 -0.135 0.000 2.046 159 L HA -0.136 4.205 4.340 0.002 0.000 0.208 159 L C 1.435 178.228 176.870 -0.129 0.000 1.077 159 L CA 1.837 56.591 54.840 -0.143 0.000 0.747 159 L CB -0.054 41.931 42.059 -0.124 0.000 0.896 159 L HN -0.101 nan 8.230 nan 0.000 0.432 160 D N -0.730 119.616 120.400 -0.090 0.000 2.123 160 D HA -0.230 4.412 4.640 0.002 0.000 0.196 160 D C 2.260 178.512 176.300 -0.080 0.000 0.992 160 D CA 1.386 55.343 54.000 -0.072 0.000 0.833 160 D CB -0.160 40.612 40.800 -0.046 0.000 0.954 160 D HN 0.362 nan 8.370 nan 0.000 0.455 161 R N 0.808 121.253 120.500 -0.091 0.000 2.066 161 R HA -0.075 4.266 4.340 0.002 0.000 0.232 161 R C 2.544 178.739 176.300 -0.174 0.000 1.131 161 R CA 1.227 57.279 56.100 -0.080 0.000 0.955 161 R CB -0.300 29.965 30.300 -0.058 0.000 0.851 161 R HN 0.327 nan 8.270 nan 0.000 0.432 162 I N -0.688 119.672 120.570 -0.351 0.000 2.676 162 I HA -0.041 4.131 4.170 0.002 0.000 0.259 162 I C 1.783 177.626 176.117 -0.457 0.000 1.194 162 I CA 1.434 62.223 61.300 -0.853 0.000 1.473 162 I CB -0.199 37.349 38.000 -0.753 0.000 1.096 162 I HN 0.116 nan 8.210 nan 0.000 0.443 163 S N -0.104 115.463 115.700 -0.221 0.000 2.562 163 S HA 0.083 4.555 4.470 0.002 0.000 0.221 163 S C 0.937 175.520 174.600 -0.028 0.000 0.975 163 S CA -0.335 57.777 58.200 -0.146 0.000 0.918 163 S CB -0.446 62.647 63.200 -0.177 0.000 0.772 163 S HN 0.448 nan 8.310 nan 0.000 0.531 164 Q N 2.439 122.247 119.800 0.014 0.000 2.330 164 Q HA 0.118 4.459 4.340 0.002 0.000 0.279 164 Q C 1.550 177.629 176.000 0.132 0.000 1.024 164 Q CA 0.627 56.470 55.803 0.066 0.000 0.900 164 Q CB 0.984 29.770 28.738 0.080 0.000 1.221 164 Q HN 0.587 nan 8.270 nan 0.000 0.396 165 S N 1.935 117.689 115.700 0.089 0.000 2.400 165 S HA -0.192 4.280 4.470 0.002 0.000 0.232 165 S C 0.989 175.659 174.600 0.116 0.000 1.025 165 S CA 1.500 59.758 58.200 0.098 0.000 0.993 165 S CB -0.098 63.135 63.200 0.055 0.000 0.808 165 S HN 0.738 nan 8.310 nan 0.000 0.478 166 N N 0.198 118.962 118.700 0.107 0.000 2.314 166 N HA -0.041 4.701 4.740 0.002 0.000 0.200 166 N C -0.011 175.567 175.510 0.113 0.000 1.135 166 N CA -0.525 52.577 53.050 0.085 0.000 0.835 166 N CB -0.926 37.595 38.487 0.056 0.000 0.989 166 N HN 0.546 nan 8.380 nan 0.000 0.478 167 Y N 2.090 122.414 120.300 0.039 0.000 2.802 167 Y HA 0.137 4.689 4.550 0.002 0.000 0.333 167 Y C -0.196 175.699 175.900 -0.008 0.000 1.244 167 Y CA -0.441 57.677 58.100 0.030 0.000 1.558 167 Y CB 0.081 38.586 38.460 0.075 0.000 1.233 167 Y HN 0.025 nan 8.280 nan 0.000 0.547 168 I N 9.762 130.067 120.570 -0.442 0.000 2.389 168 I HA 0.303 4.474 4.170 0.002 0.000 0.288 168 I C -2.228 173.428 176.117 -0.768 0.000 0.999 168 I CA -2.358 58.592 61.300 -0.584 0.000 1.129 168 I CB 1.606 39.462 38.000 -0.240 0.000 1.288 168 I HN 0.523 nan 8.210 nan 0.000 0.444 169 P HA 0.012 nan 4.420 nan 0.000 0.264 169 P C 0.011 177.223 177.300 -0.147 0.000 1.183 169 P CA -0.023 62.835 63.100 -0.404 0.000 0.763 169 P CB 0.289 31.855 31.700 -0.223 0.000 0.807 170 T N -0.572 113.980 114.554 -0.003 0.000 2.788 170 T HA 0.075 4.427 4.350 0.002 0.000 0.287 170 T C 1.255 175.911 174.700 -0.074 0.000 1.007 170 T CA -0.302 61.792 62.100 -0.009 0.000 1.005 170 T CB 0.546 69.447 68.868 0.056 0.000 1.012 170 T HN 0.399 nan 8.240 nan 0.000 0.530 171 Q N -0.249 119.495 119.800 -0.094 0.000 2.096 171 Q HA -0.212 4.129 4.340 0.002 0.000 0.204 171 Q C 2.384 178.266 176.000 -0.197 0.000 0.982 171 Q CA 1.778 57.473 55.803 -0.180 0.000 0.850 171 Q CB -0.224 28.442 28.738 -0.120 0.000 0.901 171 Q HN 0.810 nan 8.270 nan 0.000 0.422 172 Q N 0.542 120.281 119.800 -0.101 0.000 2.119 172 Q HA -0.176 4.165 4.340 0.002 0.000 0.201 172 Q C 1.227 177.149 176.000 -0.131 0.000 0.972 172 Q CA 2.033 57.765 55.803 -0.117 0.000 0.847 172 Q CB -0.137 28.588 28.738 -0.022 0.000 0.903 172 Q HN 0.436 nan 8.270 nan 0.000 0.433 173 D N -0.751 119.680 120.400 0.053 0.000 2.116 173 D HA -0.159 4.483 4.640 0.002 0.000 0.193 173 D C 1.851 178.157 176.300 0.009 0.000 0.998 173 D CA 1.602 55.724 54.000 0.203 0.000 0.836 173 D CB -0.274 40.731 40.800 0.341 0.000 0.951 173 D HN 0.196 nan 8.370 nan 0.000 0.449 174 V N 0.860 120.629 119.914 -0.242 0.000 2.307 174 V HA -0.201 3.920 4.120 0.002 0.000 0.245 174 V C 2.655 178.430 176.094 -0.532 0.000 1.045 174 V CA 1.076 63.019 62.300 -0.595 0.000 1.024 174 V CB -0.501 30.724 31.823 -0.997 0.000 0.651 174 V HN 0.175 nan 8.190 nan 0.000 0.449 175 L N -0.479 120.487 121.223 -0.427 0.000 2.127 175 L HA -0.143 4.198 4.340 0.002 0.000 0.211 175 L C 2.660 179.371 176.870 -0.265 0.000 1.089 175 L CA 1.362 56.005 54.840 -0.329 0.000 0.757 175 L CB -0.498 41.394 42.059 -0.278 0.000 0.899 175 L HN 0.217 nan 8.230 nan 0.000 0.434 176 R N -0.147 120.178 120.500 -0.292 0.000 2.275 176 R HA 0.027 4.369 4.340 0.002 0.000 0.199 176 R C 0.851 177.121 176.300 -0.050 0.000 0.989 176 R CA 0.510 56.419 56.100 -0.318 0.000 1.016 176 R CB -0.840 29.008 30.300 -0.754 0.000 0.918 176 R HN 0.435 nan 8.270 nan 0.000 0.473 177 T N -0.002 114.581 114.554 0.048 0.000 2.932 177 T HA 0.196 4.547 4.350 0.002 0.000 0.312 177 T C 0.251 175.012 174.700 0.103 0.000 1.071 177 T CA -0.628 61.570 62.100 0.163 0.000 1.128 177 T CB 1.231 70.199 68.868 0.168 0.000 0.984 177 T HN -0.085 nan 8.240 nan 0.000 0.549 178 R N 1.735 122.316 120.500 0.134 0.000 2.265 178 R HA 0.580 4.922 4.340 0.002 0.000 0.328 178 R C -1.710 174.648 176.300 0.096 0.000 0.969 178 R CA -0.888 55.271 56.100 0.099 0.000 0.832 178 R CB 0.452 30.813 30.300 0.102 0.000 1.139 178 R HN 0.611 nan 8.270 nan 0.000 0.457 179 V N 5.384 125.350 119.914 0.087 0.000 2.524 179 V HA 0.325 4.447 4.120 0.002 0.000 0.297 179 V C -0.344 175.790 176.094 0.066 0.000 1.035 179 V CA -1.039 61.307 62.300 0.077 0.000 0.867 179 V CB 1.645 33.519 31.823 0.086 0.000 1.004 179 V HN 0.722 nan 8.190 nan 0.000 0.426 180 K N 2.902 123.339 120.400 0.061 0.000 2.412 180 K HA 0.253 4.574 4.320 0.002 0.000 0.281 180 K C 0.068 176.703 176.600 0.059 0.000 1.027 180 K CA 0.077 56.400 56.287 0.060 0.000 0.989 180 K CB 0.505 33.041 32.500 0.060 0.000 0.935 180 K HN 0.745 nan 8.250 nan 0.000 0.475 181 T N 3.025 117.617 114.554 0.063 0.000 2.817 181 T HA 0.115 4.467 4.350 0.002 0.000 0.293 181 T C -0.198 174.547 174.700 0.076 0.000 0.964 181 T CA -0.374 61.764 62.100 0.064 0.000 1.085 181 T CB 1.373 70.277 68.868 0.060 0.000 0.921 181 T HN 0.578 nan 8.240 nan 0.000 0.502 182 T N 1.909 116.505 114.554 0.070 0.000 2.841 182 T HA 0.651 5.003 4.350 0.002 0.000 0.283 182 T C 0.388 175.135 174.700 0.079 0.000 1.000 182 T CA 0.818 62.965 62.100 0.078 0.000 0.977 182 T CB 0.416 69.321 68.868 0.062 0.000 0.979 182 T HN 1.122 nan 8.240 nan 0.000 0.446 183 G N 3.527 112.388 108.800 0.102 0.000 2.545 183 G HA2 -0.094 3.867 3.960 0.002 0.000 0.216 183 G HA3 -0.094 3.867 3.960 0.002 0.000 0.216 183 G C -0.965 174.002 174.900 0.112 0.000 1.314 183 G CA -0.266 44.893 45.100 0.099 0.000 0.906 183 G HN 0.962 nan 8.290 nan 0.000 0.563 184 I N 0.305 120.933 120.570 0.097 0.000 2.447 184 I HA 0.524 4.696 4.170 0.002 0.000 0.287 184 I C -0.179 175.999 176.117 0.102 0.000 1.023 184 I CA -1.020 60.349 61.300 0.114 0.000 1.083 184 I CB 2.003 40.090 38.000 0.145 0.000 1.245 184 I HN 0.399 nan 8.210 nan 0.000 0.434 185 V N 5.371 125.334 119.914 0.082 0.000 2.444 185 V HA 0.351 4.473 4.120 0.002 0.000 0.294 185 V C -0.159 175.910 176.094 -0.041 0.000 1.022 185 V CA -0.650 61.666 62.300 0.027 0.000 0.850 185 V CB 1.791 33.621 31.823 0.010 0.000 0.992 185 V HN 0.730 nan 8.190 nan 0.000 0.426 186 E N 2.649 122.771 120.200 -0.131 0.000 2.175 186 E HA 0.613 4.965 4.350 0.002 0.000 0.278 186 E C -0.781 175.676 176.600 -0.238 0.000 0.969 186 E CA -0.171 55.981 56.400 -0.413 0.000 0.796 186 E CB 1.803 31.183 29.700 -0.534 0.000 1.104 186 E HN 0.738 nan 8.360 nan 0.000 0.395 187 T N 2.749 117.159 114.554 -0.240 0.000 2.887 187 T HA 0.505 4.856 4.350 0.002 0.000 0.292 187 T C -1.622 173.042 174.700 -0.061 0.000 1.087 187 T CA -0.621 61.409 62.100 -0.117 0.000 1.009 187 T CB 0.886 69.697 68.868 -0.095 0.000 1.203 187 T HN 0.696 nan 8.240 nan 0.000 0.518 188 H N 0.140 119.163 119.070 -0.080 0.000 2.961 188 H HA 0.776 5.334 4.556 0.002 0.000 0.371 188 H C -1.175 174.156 175.328 0.005 0.000 1.190 188 H CA -1.049 54.888 56.048 -0.185 0.000 1.138 188 H CB 1.156 30.736 29.762 -0.303 0.000 1.816 188 H HN 0.670 nan 8.280 nan 0.000 0.551 189 F N -1.549 118.324 119.950 -0.129 0.000 2.741 189 F HA 0.747 5.275 4.527 0.002 0.000 0.313 189 F C -1.644 174.197 175.800 0.068 0.000 1.153 189 F CA -0.989 56.981 58.000 -0.049 0.000 0.931 189 F CB 1.417 40.353 39.000 -0.107 0.000 1.335 189 F HN 0.670 nan 8.300 nan 0.000 0.460 190 T N 2.176 116.908 114.554 0.297 0.000 2.856 190 T HA 0.716 5.068 4.350 0.002 0.000 0.283 190 T C -2.087 172.904 174.700 0.484 0.000 1.008 190 T CA -0.362 61.923 62.100 0.308 0.000 0.997 190 T CB 1.545 70.579 68.868 0.278 0.000 0.992 190 T HN 0.679 nan 8.240 nan 0.000 0.454 191 F N 1.651 121.764 119.950 0.272 0.000 2.639 191 F HA 0.458 4.986 4.527 0.002 0.000 0.320 191 F C -0.070 175.851 175.800 0.202 0.000 1.128 191 F CA -0.789 57.334 58.000 0.205 0.000 1.037 191 F CB 0.512 39.528 39.000 0.026 0.000 1.288 191 F HN 0.755 nan 8.300 nan 0.000 0.463 192 K N 3.368 123.564 120.400 -0.339 0.000 3.278 192 K HA -0.182 4.139 4.320 0.002 0.000 0.270 192 K C 0.294 176.797 176.600 -0.162 0.000 0.955 192 K CA 1.512 57.566 56.287 -0.388 0.000 0.723 192 K CB -2.779 29.302 32.500 -0.698 0.000 1.382 192 K HN 0.960 nan 8.250 nan 0.000 0.461 193 D N -2.490 117.881 120.400 -0.049 0.000 2.955 193 D HA -0.180 4.462 4.640 0.002 0.000 0.226 193 D C 0.128 176.398 176.300 -0.050 0.000 1.178 193 D CA 1.754 55.739 54.000 -0.025 0.000 0.808 193 D CB -1.187 39.587 40.800 -0.043 0.000 1.099 193 D HN 0.836 nan 8.370 nan 0.000 0.421 194 L N 0.064 121.246 121.223 -0.067 0.000 2.322 194 L HA 0.406 4.747 4.340 0.002 0.000 0.281 194 L C 0.017 176.786 176.870 -0.168 0.000 1.014 194 L CA -1.115 53.596 54.840 -0.214 0.000 0.815 194 L CB 1.508 43.282 42.059 -0.475 0.000 1.247 194 L HN -0.060 nan 8.230 nan 0.000 0.421 195 Y N 3.312 123.437 120.300 -0.291 0.000 2.454 195 Y HA 0.393 4.945 4.550 0.002 0.000 0.345 195 Y C -0.832 174.878 175.900 -0.316 0.000 0.970 195 Y CA -0.424 57.560 58.100 -0.194 0.000 1.204 195 Y CB 0.416 38.803 38.460 -0.120 0.000 1.122 195 Y HN 0.295 nan 8.280 nan 0.000 0.514 196 F N 5.712 125.204 119.950 -0.763 0.000 2.411 196 F HA 0.363 4.891 4.527 0.002 0.000 0.355 196 F C 0.075 175.445 175.800 -0.715 0.000 1.117 196 F CA -0.497 57.063 58.000 -0.734 0.000 1.139 196 F CB 0.928 39.190 39.000 -1.230 0.000 1.120 196 F HN 0.292 nan 8.300 nan 0.000 0.493 197 K N 5.408 125.696 120.400 -0.187 0.000 2.299 197 K HA 0.381 4.702 4.320 0.002 0.000 0.268 197 K C -0.514 176.078 176.600 -0.012 0.000 1.075 197 K CA -0.323 55.900 56.287 -0.106 0.000 0.936 197 K CB 1.310 33.874 32.500 0.106 0.000 1.228 197 K HN 0.639 nan 8.250 nan 0.000 0.454 198 M N 3.866 123.388 119.600 -0.129 0.000 2.268 198 M HA 0.407 4.889 4.480 0.002 0.000 0.344 198 M C -1.544 174.643 176.300 -0.187 0.000 1.106 198 M CA -0.620 54.686 55.300 0.010 0.000 1.010 198 M CB 0.632 33.307 32.600 0.126 0.000 1.649 198 M HN 0.371 nan 8.290 nan 0.000 0.443 199 F N 2.944 122.904 119.950 0.017 0.000 2.427 199 F HA 0.372 4.901 4.527 0.002 0.000 0.348 199 F C -0.284 175.481 175.800 -0.060 0.000 1.125 199 F CA -0.849 57.144 58.000 -0.012 0.000 0.989 199 F CB 1.103 40.096 39.000 -0.012 0.000 1.165 199 F HN 0.467 nan 8.300 nan 0.000 0.442 200 D N 2.965 123.408 120.400 0.072 0.000 2.168 200 D HA 0.565 5.207 4.640 0.002 0.000 0.246 200 D C -1.069 175.230 176.300 -0.001 0.000 1.050 200 D CA -0.232 53.768 54.000 0.000 0.000 0.857 200 D CB 1.788 42.583 40.800 -0.008 0.000 1.169 200 D HN 0.338 nan 8.370 nan 0.000 0.453 201 V N 0.568 120.441 119.914 -0.068 0.000 3.001 201 V HA 0.940 5.061 4.120 0.002 0.000 0.314 201 V C 0.465 176.598 176.094 0.065 0.000 1.099 201 V CA -0.865 61.405 62.300 -0.050 0.000 0.989 201 V CB 1.450 33.057 31.823 -0.360 0.000 1.040 201 V HN 0.533 nan 8.190 nan 0.000 0.434 202 G N 0.879 109.794 108.800 0.192 0.000 2.432 202 G HA2 0.485 4.447 3.960 0.002 0.000 0.257 202 G HA3 0.485 4.447 3.960 0.002 0.000 0.257 202 G C 0.739 175.878 174.900 0.398 0.000 1.238 202 G CA 0.018 45.254 45.100 0.228 0.000 0.838 202 G HN 1.584 nan 8.290 nan 0.000 0.547 203 G N 0.380 109.360 108.800 0.299 0.000 2.939 203 G HA2 0.162 4.123 3.960 0.002 0.000 0.216 203 G HA3 0.162 4.123 3.960 0.002 0.000 0.216 203 G C 0.709 175.734 174.900 0.209 0.000 1.125 203 G CA -0.151 45.170 45.100 0.369 0.000 0.766 203 G HN 0.554 nan 8.290 nan 0.000 0.541 204 Q N 0.263 120.146 119.800 0.138 0.000 2.428 204 Q HA 0.289 4.631 4.340 0.002 0.000 0.276 204 Q C 1.572 177.582 176.000 0.015 0.000 1.059 204 Q CA 0.130 55.977 55.803 0.074 0.000 0.923 204 Q CB 0.687 29.464 28.738 0.064 0.000 1.283 204 Q HN 0.206 nan 8.270 nan 0.000 0.447 205 R N 0.426 120.922 120.500 -0.007 0.000 2.119 205 R HA -0.233 4.108 4.340 0.002 0.000 0.246 205 R C 2.049 178.306 176.300 -0.071 0.000 1.146 205 R CA 1.809 57.877 56.100 -0.055 0.000 0.962 205 R CB -0.483 29.801 30.300 -0.026 0.000 0.863 205 R HN 0.845 nan 8.270 nan 0.000 0.442 206 S N 0.713 116.398 115.700 -0.026 0.000 2.419 206 S HA -0.115 4.357 4.470 0.002 0.000 0.233 206 S C 1.599 176.186 174.600 -0.022 0.000 1.016 206 S CA 0.947 59.137 58.200 -0.018 0.000 0.974 206 S CB -0.045 63.161 63.200 0.009 0.000 0.786 206 S HN 0.267 nan 8.310 nan 0.000 0.492 207 E N 1.448 121.641 120.200 -0.010 0.000 2.299 207 E HA 0.064 4.416 4.350 0.002 0.000 0.193 207 E C 2.168 178.716 176.600 -0.086 0.000 0.998 207 E CA 0.299 56.724 56.400 0.042 0.000 0.851 207 E CB -0.199 29.602 29.700 0.169 0.000 0.795 207 E HN 0.643 nan 8.360 nan 0.000 0.492 208 R N 1.326 121.609 120.500 -0.362 0.000 2.148 208 R HA -0.094 4.248 4.340 0.002 0.000 0.227 208 R C 2.364 178.353 176.300 -0.519 0.000 1.103 208 R CA 1.238 56.788 56.100 -0.916 0.000 0.983 208 R CB -0.333 29.410 30.300 -0.929 0.000 0.874 208 R HN 0.157 nan 8.270 nan 0.000 0.451 209 K N 1.364 121.617 120.400 -0.245 0.000 2.286 209 K HA -0.172 4.150 4.320 0.002 0.000 0.203 209 K C 1.220 177.768 176.600 -0.086 0.000 1.045 209 K CA 1.532 57.735 56.287 -0.140 0.000 0.935 209 K CB -0.036 32.419 32.500 -0.075 0.000 0.737 209 K HN 0.119 nan 8.250 nan 0.000 0.460 210 K N -0.584 119.824 120.400 0.012 0.000 2.361 210 K HA -0.015 4.306 4.320 0.002 0.000 0.196 210 K C 1.422 178.142 176.600 0.199 0.000 1.039 210 K CA 0.500 56.898 56.287 0.185 0.000 1.001 210 K CB 0.019 32.668 32.500 0.249 0.000 0.795 210 K HN 0.186 nan 8.250 nan 0.000 0.495 211 W N 1.183 122.355 121.300 -0.213 0.000 2.374 211 W HA -0.086 4.575 4.660 0.002 0.000 0.288 211 W C 1.848 177.784 176.519 -0.972 0.000 1.218 211 W CA -0.170 56.953 57.345 -0.370 0.000 1.245 211 W CB -0.807 28.513 29.460 -0.233 0.000 1.126 211 W HN 0.020 nan 8.180 nan 0.000 0.545 212 I N 0.324 120.361 120.570 -0.889 0.000 2.300 212 I HA -0.351 3.821 4.170 0.002 0.000 0.252 212 I C 2.487 178.187 176.117 -0.695 0.000 1.119 212 I CA 1.806 62.451 61.300 -1.090 0.000 1.384 212 I CB -0.688 36.934 38.000 -0.630 0.000 1.062 212 I HN 0.050 nan 8.210 nan 0.000 0.426 213 H N -0.330 118.546 119.070 -0.324 0.000 2.457 213 H HA -0.117 4.440 4.556 0.002 0.000 0.297 213 H C 2.159 177.360 175.328 -0.213 0.000 1.092 213 H CA 1.690 57.620 56.048 -0.196 0.000 1.309 213 H CB -0.529 29.177 29.762 -0.094 0.000 1.382 213 H HN 0.604 nan 8.280 nan 0.000 0.535 214 C N -1.152 118.068 119.300 -0.132 0.000 2.884 214 C HA 0.288 4.750 4.460 0.002 0.000 0.287 214 C C 1.766 176.712 174.990 -0.073 0.000 1.310 214 C CA -0.772 58.114 59.018 -0.219 0.000 1.725 214 C CB -1.621 25.918 27.740 -0.336 0.000 2.060 214 C HN 0.059 nan 8.230 nan 0.000 0.618 215 F N 2.321 122.026 119.950 -0.408 0.000 2.710 215 F HA 0.279 4.808 4.527 0.003 0.000 0.298 215 F C 1.647 177.124 175.800 -0.538 0.000 1.137 215 F CA 0.262 57.970 58.000 -0.486 0.000 1.444 215 F CB -0.868 37.526 39.000 -1.009 0.000 1.111 215 F HN 0.548 nan 8.300 nan 0.000 0.580 216 E N -0.194 119.829 120.200 -0.295 0.000 2.316 216 E HA 0.454 4.805 4.350 0.002 0.000 0.275 216 E C 1.247 177.898 176.600 0.085 0.000 1.029 216 E CA -0.080 56.307 56.400 -0.021 0.000 0.871 216 E CB -0.202 29.509 29.700 0.018 0.000 1.022 216 E HN 0.483 nan 8.360 nan 0.000 0.418 217 G N 1.175 110.088 108.800 0.189 0.000 2.295 217 G HA2 -0.159 3.803 3.960 0.002 0.000 0.287 217 G HA3 -0.159 3.803 3.960 0.002 0.000 0.287 217 G C 0.327 175.293 174.900 0.110 0.000 1.055 217 G CA 0.212 45.394 45.100 0.137 0.000 0.922 217 G HN 1.248 nan 8.290 nan 0.000 0.503 218 V N 0.748 120.752 119.914 0.151 0.000 2.427 218 V HA 0.268 4.390 4.120 0.002 0.000 0.268 218 V C 1.798 177.948 176.094 0.093 0.000 1.046 218 V CA 0.685 63.048 62.300 0.105 0.000 0.970 218 V CB 1.010 32.902 31.823 0.114 0.000 1.001 218 V HN 0.492 nan 8.190 nan 0.000 0.476 219 T N 3.381 117.968 114.554 0.056 0.000 2.812 219 T HA 0.181 4.532 4.350 0.002 0.000 0.264 219 T C 0.623 175.339 174.700 0.027 0.000 1.042 219 T CA 1.284 63.406 62.100 0.036 0.000 1.140 219 T CB 0.142 69.014 68.868 0.007 0.000 0.870 219 T HN 0.865 nan 8.240 nan 0.000 0.445 220 A N 0.158 122.989 122.820 0.018 0.000 2.574 220 A HA 0.720 5.042 4.320 0.002 0.000 0.297 220 A C -1.553 176.001 177.584 -0.049 0.000 1.062 220 A CA -0.791 51.248 52.037 0.003 0.000 0.686 220 A CB 1.190 20.213 19.000 0.039 0.000 1.285 220 A HN 0.299 nan 8.150 nan 0.000 0.403 221 I N 1.825 122.337 120.570 -0.097 0.000 2.433 221 I HA 0.408 4.579 4.170 0.002 0.000 0.292 221 I C -0.769 175.304 176.117 -0.072 0.000 1.001 221 I CA -0.435 60.780 61.300 -0.142 0.000 1.119 221 I CB 1.886 39.716 38.000 -0.284 0.000 1.289 221 I HN 0.510 nan 8.210 nan 0.000 0.438 222 I N 6.279 126.770 120.570 -0.132 0.000 2.306 222 I HA 0.220 4.391 4.170 0.002 0.000 0.288 222 I C -0.701 175.308 176.117 -0.180 0.000 1.036 222 I CA -0.341 60.793 61.300 -0.277 0.000 1.221 222 I CB 0.694 38.362 38.000 -0.552 0.000 1.385 222 I HN 0.412 nan 8.210 nan 0.000 0.472 223 F N 6.912 126.774 119.950 -0.147 0.000 2.391 223 F HA 0.387 4.915 4.527 0.002 0.000 0.359 223 F C 0.086 175.849 175.800 -0.063 0.000 1.122 223 F CA -0.342 57.644 58.000 -0.022 0.000 1.120 223 F CB 0.495 39.618 39.000 0.206 0.000 1.142 223 F HN 0.372 nan 8.300 nan 0.000 0.483 224 C N 6.055 125.150 119.300 -0.342 0.000 2.330 224 C HA 0.693 5.155 4.460 0.002 0.000 0.344 224 C C -0.287 174.633 174.990 -0.118 0.000 1.273 224 C CA -0.830 58.108 59.018 -0.134 0.000 1.879 224 C CB 0.539 28.208 27.740 -0.117 0.000 2.376 224 C HN 0.574 nan 8.230 nan 0.000 0.534 225 V N 3.331 123.228 119.914 -0.029 0.000 2.531 225 V HA 0.583 4.704 4.120 0.002 0.000 0.301 225 V C 0.310 176.386 176.094 -0.029 0.000 1.034 225 V CA -0.415 61.858 62.300 -0.044 0.000 0.865 225 V CB 1.643 33.271 31.823 -0.325 0.000 0.995 225 V HN 1.021 nan 8.190 nan 0.000 0.424 226 A N 4.931 127.770 122.820 0.032 0.000 2.410 226 A HA 0.480 4.802 4.320 0.002 0.000 0.292 226 A C 1.089 178.718 177.584 0.076 0.000 1.232 226 A CA -0.181 51.891 52.037 0.059 0.000 0.893 226 A CB -0.037 19.009 19.000 0.076 0.000 1.131 226 A HN 0.944 nan 8.150 nan 0.000 0.530 227 L N 2.582 123.830 121.223 0.041 0.000 2.127 227 L HA -0.218 4.123 4.340 0.002 0.000 0.211 227 L C 2.550 179.613 176.870 0.322 0.000 1.089 227 L CA 1.887 56.717 54.840 -0.016 0.000 0.757 227 L CB -0.204 41.692 42.059 -0.271 0.000 0.899 227 L HN 0.867 nan 8.230 nan 0.000 0.434 228 S N -2.280 113.640 115.700 0.367 0.000 2.607 228 S HA -0.070 4.402 4.470 0.002 0.000 0.224 228 S C 1.115 175.822 174.600 0.179 0.000 0.969 228 S CA 0.328 58.776 58.200 0.413 0.000 0.927 228 S CB -0.253 63.103 63.200 0.259 0.000 0.772 228 S HN 0.312 nan 8.310 nan 0.000 0.533 229 D N 1.441 121.948 120.400 0.178 0.000 2.349 229 D HA 0.048 4.689 4.640 0.002 0.000 0.224 229 D C 1.306 177.628 176.300 0.036 0.000 1.029 229 D CA 0.294 54.337 54.000 0.072 0.000 0.879 229 D CB -0.288 40.581 40.800 0.115 0.000 0.906 229 D HN 0.808 nan 8.370 nan 0.000 0.528 230 Y N 0.271 120.627 120.300 0.092 0.000 2.421 230 Y HA -0.024 4.527 4.550 0.003 0.000 0.292 230 Y C 0.929 176.810 175.900 -0.032 0.000 1.136 230 Y CA 0.930 59.057 58.100 0.044 0.000 1.255 230 Y CB -0.373 38.172 38.460 0.141 0.000 0.991 230 Y HN -0.131 nan 8.280 nan 0.000 0.552 231 D N 0.075 120.114 120.400 -0.602 0.000 2.501 231 D HA 0.169 4.810 4.640 0.002 0.000 0.224 231 D C -0.111 176.024 176.300 -0.275 0.000 1.202 231 D CA -0.078 53.675 54.000 -0.413 0.000 0.829 231 D CB -0.549 39.928 40.800 -0.539 0.000 1.023 231 D HN 0.397 nan 8.370 nan 0.000 0.499 232 L N 0.352 121.445 121.223 -0.216 0.000 2.332 232 L HA 0.630 4.971 4.340 0.002 0.000 0.269 232 L C 0.343 177.151 176.870 -0.103 0.000 1.016 232 L CA -1.563 53.188 54.840 -0.148 0.000 0.809 232 L CB 1.985 43.975 42.059 -0.116 0.000 1.280 232 L HN -0.103 nan 8.230 nan 0.000 0.447 233 V N -0.753 119.118 119.914 -0.073 0.000 2.769 233 V HA 0.501 4.623 4.120 0.002 0.000 0.312 233 V C -0.091 175.996 176.094 -0.012 0.000 1.058 233 V CA -1.053 61.222 62.300 -0.041 0.000 0.952 233 V CB 1.730 33.534 31.823 -0.031 0.000 1.019 233 V HN 0.540 nan 8.190 nan 0.000 0.445 234 L N 2.877 124.104 121.223 0.008 0.000 2.490 234 L HA 0.295 4.636 4.340 0.002 0.000 0.274 234 L C 1.920 178.806 176.870 0.028 0.000 1.201 234 L CA 0.472 55.328 54.840 0.026 0.000 0.869 234 L CB 0.856 42.937 42.059 0.037 0.000 1.123 234 L HN 0.988 nan 8.230 nan 0.000 0.484 235 A N 2.876 125.718 122.820 0.035 0.000 1.972 235 A HA -0.146 4.176 4.320 0.002 0.000 0.219 235 A C 1.926 179.534 177.584 0.040 0.000 1.169 235 A CA 1.579 53.641 52.037 0.041 0.000 0.635 235 A CB -0.354 18.675 19.000 0.048 0.000 0.810 235 A HN 0.888 nan 8.150 nan 0.000 0.446 236 E N -0.898 119.325 120.200 0.038 0.000 2.474 236 E HA -0.005 4.346 4.350 0.002 0.000 0.194 236 E C -0.725 175.893 176.600 0.029 0.000 1.041 236 E CA 0.587 57.007 56.400 0.033 0.000 0.874 236 E CB 0.098 29.817 29.700 0.032 0.000 0.914 236 E HN 0.366 nan 8.360 nan 0.000 0.498 237 D N 0.743 121.161 120.400 0.029 0.000 2.318 237 D HA 0.093 4.734 4.640 0.002 0.000 0.233 237 D C -0.332 175.982 176.300 0.023 0.000 1.348 237 D CA -0.207 53.809 54.000 0.026 0.000 0.983 237 D CB 0.908 41.725 40.800 0.027 0.000 1.416 237 D HN -0.051 nan 8.370 nan 0.000 0.558 238 E N 1.105 121.319 120.200 0.023 0.000 2.511 238 E HA -0.050 4.302 4.350 0.002 0.000 0.196 238 E C 0.273 176.880 176.600 0.012 0.000 1.066 238 E CA 0.553 56.964 56.400 0.019 0.000 0.871 238 E CB 0.553 30.268 29.700 0.026 0.000 0.863 238 E HN 0.328 nan 8.360 nan 0.000 0.520 239 E N 0.054 120.263 120.200 0.015 0.000 2.476 239 E HA 0.099 4.451 4.350 0.002 0.000 0.196 239 E C -0.401 176.209 176.600 0.016 0.000 1.029 239 E CA -0.030 56.379 56.400 0.014 0.000 0.896 239 E CB 0.418 30.130 29.700 0.019 0.000 1.012 239 E HN 0.020 nan 8.360 nan 0.000 0.475 240 M N 1.509 121.117 119.600 0.014 0.000 2.181 240 M HA 0.268 4.749 4.480 0.002 0.000 0.323 240 M C -0.873 175.419 176.300 -0.015 0.000 1.004 240 M CA -0.728 54.585 55.300 0.022 0.000 0.941 240 M CB 1.109 33.734 32.600 0.042 0.000 1.579 240 M HN -0.185 nan 8.290 nan 0.000 0.427 241 N N 3.845 122.500 118.700 -0.074 0.000 2.411 241 N HA 0.025 4.766 4.740 0.002 0.000 0.261 241 N C 0.419 175.880 175.510 -0.083 0.000 1.248 241 N CA 0.518 53.453 53.050 -0.191 0.000 0.885 241 N CB 0.798 38.928 38.487 -0.595 0.000 1.062 241 N HN 0.808 nan 8.380 nan 0.000 0.471 242 R N 2.669 123.142 120.500 -0.045 0.000 2.096 242 R HA -0.159 4.182 4.340 0.002 0.000 0.235 242 R C 1.708 178.077 176.300 0.116 0.000 1.127 242 R CA 1.313 57.438 56.100 0.042 0.000 0.968 242 R CB -0.123 30.199 30.300 0.036 0.000 0.861 242 R HN 0.585 nan 8.270 nan 0.000 0.440 243 M N -0.284 119.376 119.600 0.100 0.000 2.236 243 M HA -0.073 4.409 4.480 0.002 0.000 0.266 243 M C 1.567 178.028 176.300 0.268 0.000 1.070 243 M CA 1.717 57.156 55.300 0.231 0.000 1.137 243 M CB -0.156 32.579 32.600 0.224 0.000 1.378 243 M HN 0.165 nan 8.290 nan 0.000 0.426 244 H N -1.282 117.815 119.070 0.046 0.000 2.352 244 H HA -0.185 4.373 4.556 0.002 0.000 0.299 244 H C 1.918 177.282 175.328 0.060 0.000 1.097 244 H CA 1.365 57.423 56.048 0.017 0.000 1.311 244 H CB 0.018 29.778 29.762 -0.003 0.000 1.377 244 H HN 0.430 nan 8.280 nan 0.000 0.504 245 E N 0.890 121.220 120.200 0.217 0.000 2.051 245 E HA -0.139 4.213 4.350 0.002 0.000 0.192 245 E C 2.400 179.147 176.600 0.244 0.000 0.991 245 E CA 1.511 58.021 56.400 0.183 0.000 0.799 245 E CB -0.093 29.696 29.700 0.148 0.000 0.748 245 E HN 0.162 nan 8.360 nan 0.000 0.449 246 S N -0.153 115.739 115.700 0.319 0.000 2.370 246 S HA -0.203 4.268 4.470 0.002 0.000 0.226 246 S C 1.940 176.844 174.600 0.507 0.000 1.033 246 S CA 1.625 60.130 58.200 0.508 0.000 1.011 246 S CB -0.315 63.244 63.200 0.599 0.000 0.852 246 S HN 0.317 nan 8.310 nan 0.000 0.457 247 M N 0.961 120.674 119.600 0.187 0.000 2.080 247 M HA -0.180 4.302 4.480 0.002 0.000 0.260 247 M C 2.174 178.485 176.300 0.018 0.000 1.068 247 M CA 1.571 56.758 55.300 -0.188 0.000 1.109 247 M CB -0.463 31.938 32.600 -0.332 0.000 1.342 247 M HN 0.174 nan 8.290 nan 0.000 0.405 248 K N 0.020 120.465 120.400 0.075 0.000 2.057 248 K HA -0.155 4.166 4.320 0.002 0.000 0.207 248 K C 1.896 178.567 176.600 0.117 0.000 1.049 248 K CA 1.075 57.403 56.287 0.068 0.000 0.931 248 K CB -0.323 32.219 32.500 0.069 0.000 0.714 248 K HN 0.141 nan 8.250 nan 0.000 0.440 249 L N 0.433 121.790 121.223 0.222 0.000 2.056 249 L HA -0.099 4.243 4.340 0.002 0.000 0.207 249 L C 1.981 179.022 176.870 0.285 0.000 1.078 249 L CA 1.473 56.506 54.840 0.322 0.000 0.749 249 L CB -0.505 41.852 42.059 0.497 0.000 0.901 249 L HN 0.064 nan 8.230 nan 0.000 0.433 250 F N 0.369 120.304 119.950 -0.026 0.000 2.146 250 F HA -0.200 4.328 4.527 0.002 0.000 0.298 250 F C 2.331 178.008 175.800 -0.205 0.000 1.096 250 F CA 1.833 59.534 58.000 -0.499 0.000 1.275 250 F CB -0.474 38.265 39.000 -0.435 0.000 1.008 250 F HN 0.279 nan 8.300 nan 0.000 0.480 251 D N -0.480 119.839 120.400 -0.135 0.000 2.106 251 D HA -0.229 4.413 4.640 0.002 0.000 0.191 251 D C 2.438 178.650 176.300 -0.147 0.000 0.997 251 D CA 1.749 55.647 54.000 -0.171 0.000 0.834 251 D CB -0.554 40.207 40.800 -0.064 0.000 0.956 251 D HN 0.324 nan 8.370 nan 0.000 0.448 252 S N -0.905 114.774 115.700 -0.036 0.000 2.359 252 S HA -0.127 4.344 4.470 0.002 0.000 0.224 252 S C 2.095 176.738 174.600 0.072 0.000 1.035 252 S CA 1.145 59.370 58.200 0.042 0.000 1.018 252 S CB -0.255 63.013 63.200 0.113 0.000 0.876 252 S HN 0.247 nan 8.310 nan 0.000 0.448 253 I N 1.172 121.783 120.570 0.068 0.000 2.193 253 I HA -0.112 4.059 4.170 0.002 0.000 0.240 253 I C 2.855 178.971 176.117 -0.001 0.000 1.084 253 I CA 0.887 62.281 61.300 0.157 0.000 1.365 253 I CB -1.939 36.196 38.000 0.226 0.000 1.064 253 I HN 0.488 nan 8.210 nan 0.000 0.410 254 C N 2.148 121.197 119.300 -0.418 0.000 2.401 254 C HA -0.182 4.279 4.460 0.002 0.000 0.276 254 C C 2.236 177.126 174.990 -0.167 0.000 1.233 254 C CA 1.267 60.001 59.018 -0.474 0.000 1.753 254 C CB -1.221 25.946 27.740 -0.955 0.000 2.029 254 C HN 0.504 nan 8.230 nan 0.000 0.478 255 N N 0.870 119.490 118.700 -0.134 0.000 2.270 255 N HA 0.058 4.799 4.740 0.002 0.000 0.198 255 N C -0.159 175.336 175.510 -0.025 0.000 1.117 255 N CA 0.064 53.072 53.050 -0.070 0.000 0.845 255 N CB -0.487 37.949 38.487 -0.085 0.000 0.980 255 N HN 0.604 nan 8.380 nan 0.000 0.486 256 N N 1.824 120.538 118.700 0.024 0.000 2.513 256 N HA -0.000 4.741 4.740 0.002 0.000 0.268 256 N C 1.194 176.639 175.510 -0.109 0.000 1.180 256 N CA 0.252 53.290 53.050 -0.018 0.000 0.948 256 N CB 1.165 39.642 38.487 -0.017 0.000 1.083 256 N HN 0.151 nan 8.380 nan 0.000 0.455 257 K N 3.388 123.697 120.400 -0.153 0.000 2.211 257 K HA -0.155 4.166 4.320 0.002 0.000 0.204 257 K C 1.840 178.260 176.600 -0.300 0.000 1.047 257 K CA 1.384 57.541 56.287 -0.217 0.000 0.935 257 K CB -1.120 31.221 32.500 -0.265 0.000 0.728 257 K HN 0.796 nan 8.250 nan 0.000 0.452 258 W N -0.742 120.277 121.300 -0.468 0.000 2.364 258 W HA 0.000 4.662 4.660 0.002 0.000 0.281 258 W C 0.726 176.924 176.519 -0.534 0.000 1.219 258 W CA 0.488 57.446 57.345 -0.645 0.000 1.220 258 W CB -0.013 28.764 29.460 -1.139 0.000 1.127 258 W HN 0.305 nan 8.180 nan 0.000 0.556 259 F N -1.085 118.919 119.950 0.090 0.000 2.791 259 F HA 0.229 4.757 4.527 0.002 0.000 0.308 259 F C 1.596 177.397 175.800 0.002 0.000 1.138 259 F CA -0.524 57.487 58.000 0.018 0.000 1.294 259 F CB -1.172 37.800 39.000 -0.048 0.000 0.975 259 F HN -0.329 nan 8.300 nan 0.000 0.512 260 T N -0.308 114.306 114.554 0.099 0.000 2.684 260 T HA -0.190 4.161 4.350 0.002 0.000 0.267 260 T C 2.121 176.865 174.700 0.074 0.000 1.036 260 T CA 2.141 64.273 62.100 0.053 0.000 1.148 260 T CB -0.183 68.683 68.868 -0.004 0.000 0.863 260 T HN 0.500 nan 8.240 nan 0.000 0.436 261 E N 1.139 121.391 120.200 0.086 0.000 2.474 261 E HA 0.197 4.549 4.350 0.002 0.000 0.195 261 E C 0.961 177.622 176.600 0.102 0.000 1.039 261 E CA -0.036 56.412 56.400 0.080 0.000 0.881 261 E CB -0.444 29.291 29.700 0.058 0.000 0.970 261 E HN 0.428 nan 8.360 nan 0.000 0.486 262 T N 1.676 116.315 114.554 0.143 0.000 2.869 262 T HA 0.333 4.684 4.350 0.002 0.000 0.295 262 T C 0.301 175.068 174.700 0.111 0.000 0.987 262 T CA -0.203 61.974 62.100 0.127 0.000 1.109 262 T CB 1.344 70.314 68.868 0.170 0.000 0.932 262 T HN 0.208 nan 8.240 nan 0.000 0.518 263 S N 3.620 119.377 115.700 0.094 0.000 2.465 263 S HA 0.192 4.664 4.470 0.002 0.000 0.280 263 S C 0.347 175.040 174.600 0.155 0.000 1.232 263 S CA -0.555 57.738 58.200 0.155 0.000 1.066 263 S CB -0.148 63.081 63.200 0.047 0.000 0.929 263 S HN 0.419 nan 8.310 nan 0.000 0.494 264 I N 5.130 125.843 120.570 0.239 0.000 2.291 264 I HA 0.288 4.460 4.170 0.002 0.000 0.290 264 I C -0.315 175.984 176.117 0.304 0.000 1.050 264 I CA -0.412 60.999 61.300 0.185 0.000 1.245 264 I CB 0.296 38.367 38.000 0.119 0.000 1.405 264 I HN 0.422 nan 8.210 nan 0.000 0.478 265 I N 7.150 127.861 120.570 0.235 0.000 2.331 265 I HA 0.251 4.422 4.170 0.002 0.000 0.292 265 I C -0.167 176.065 176.117 0.191 0.000 0.998 265 I CA -0.454 60.997 61.300 0.251 0.000 1.267 265 I CB 1.503 39.599 38.000 0.159 0.000 1.386 265 I HN 0.326 nan 8.210 nan 0.000 0.476 266 L N 7.568 128.911 121.223 0.200 0.000 2.280 266 L HA 0.551 4.892 4.340 0.002 0.000 0.287 266 L C -1.339 175.662 176.870 0.219 0.000 1.023 266 L CA -0.001 54.886 54.840 0.078 0.000 0.819 266 L CB 0.313 42.257 42.059 -0.192 0.000 1.212 266 L HN 0.198 nan 8.230 nan 0.000 0.420 267 F N 6.135 126.055 119.950 -0.050 0.000 2.371 267 F HA 0.369 4.897 4.527 0.003 0.000 0.363 267 F C 0.040 175.729 175.800 -0.185 0.000 1.122 267 F CA -0.990 56.962 58.000 -0.079 0.000 1.129 267 F CB 0.877 39.867 39.000 -0.018 0.000 1.173 267 F HN 0.286 nan 8.300 nan 0.000 0.489 268 L N 4.639 125.772 121.223 -0.151 0.000 2.356 268 L HA 0.219 4.561 4.340 0.002 0.000 0.282 268 L C 0.345 177.188 176.870 -0.045 0.000 1.132 268 L CA -0.276 54.426 54.840 -0.230 0.000 0.923 268 L CB -0.134 41.649 42.059 -0.461 0.000 1.278 268 L HN 0.488 nan 8.230 nan 0.000 0.436 269 N N 2.536 121.238 118.700 0.003 0.000 2.478 269 N HA 0.266 5.008 4.740 0.002 0.000 0.275 269 N C -0.074 175.480 175.510 0.074 0.000 1.221 269 N CA -0.469 52.611 53.050 0.050 0.000 0.979 269 N CB 0.716 39.249 38.487 0.076 0.000 1.202 269 N HN 0.330 nan 8.380 nan 0.000 0.564 270 K N -0.840 119.607 120.400 0.079 0.000 3.071 270 K HA -0.241 4.080 4.320 0.002 0.000 0.265 270 K C 0.534 177.246 176.600 0.187 0.000 1.060 270 K CA 0.933 57.284 56.287 0.107 0.000 0.767 270 K CB -1.312 31.253 32.500 0.109 0.000 1.241 270 K HN 0.729 nan 8.250 nan 0.000 0.486 271 K N 0.459 120.974 120.400 0.192 0.000 2.147 271 K HA -0.202 4.120 4.320 0.002 0.000 0.205 271 K C 1.421 178.151 176.600 0.217 0.000 1.049 271 K CA 1.943 58.419 56.287 0.316 0.000 0.936 271 K CB -0.065 32.637 32.500 0.337 0.000 0.722 271 K HN 0.376 nan 8.250 nan 0.000 0.446 272 D N 2.126 122.581 120.400 0.091 0.000 2.097 272 D HA -0.206 4.435 4.640 0.002 0.000 0.197 272 D C 2.122 178.467 176.300 0.075 0.000 0.984 272 D CA 1.100 55.115 54.000 0.024 0.000 0.826 272 D CB -0.514 40.284 40.800 -0.004 0.000 0.973 272 D HN 0.343 nan 8.370 nan 0.000 0.460 273 L N -0.903 120.394 121.223 0.123 0.000 2.093 273 L HA -0.067 4.274 4.340 0.002 0.000 0.208 273 L C 2.662 179.654 176.870 0.203 0.000 1.085 273 L CA 0.844 55.766 54.840 0.135 0.000 0.755 273 L CB -0.531 41.603 42.059 0.125 0.000 0.904 273 L HN -0.069 nan 8.230 nan 0.000 0.435 274 F N 1.249 121.290 119.950 0.152 0.000 2.102 274 F HA -0.262 4.266 4.527 0.002 0.000 0.298 274 F C 2.586 178.519 175.800 0.222 0.000 1.105 274 F CA 2.009 60.146 58.000 0.228 0.000 1.239 274 F CB -0.178 38.981 39.000 0.265 0.000 0.991 274 F HN 0.107 nan 8.300 nan 0.000 0.474 275 E N -0.085 120.226 120.200 0.185 0.000 2.085 275 E HA -0.241 4.111 4.350 0.002 0.000 0.194 275 E C 2.262 178.834 176.600 -0.048 0.000 0.994 275 E CA 1.610 58.028 56.400 0.030 0.000 0.801 275 E CB -0.190 29.412 29.700 -0.163 0.000 0.743 275 E HN 0.414 nan 8.360 nan 0.000 0.453 276 E N 0.121 120.312 120.200 -0.016 0.000 2.072 276 E HA -0.161 4.190 4.350 0.002 0.000 0.191 276 E C 1.946 178.534 176.600 -0.020 0.000 0.985 276 E CA 1.646 58.042 56.400 -0.007 0.000 0.801 276 E CB -0.149 29.567 29.700 0.028 0.000 0.750 276 E HN 0.547 nan 8.360 nan 0.000 0.452 277 K N -0.345 120.041 120.400 -0.023 0.000 2.314 277 K HA 0.073 4.395 4.320 0.002 0.000 0.198 277 K C 2.156 178.755 176.600 -0.002 0.000 1.045 277 K CA 0.826 57.113 56.287 0.000 0.000 0.988 277 K CB -0.230 32.289 32.500 0.032 0.000 0.783 277 K HN 0.200 nan 8.250 nan 0.000 0.484 278 I N 2.674 123.146 120.570 -0.164 0.000 2.454 278 I HA -0.213 3.958 4.170 0.002 0.000 0.254 278 I C 1.575 177.639 176.117 -0.089 0.000 1.156 278 I CA 1.305 62.464 61.300 -0.235 0.000 1.433 278 I CB -0.107 37.514 38.000 -0.631 0.000 1.082 278 I HN 0.006 nan 8.210 nan 0.000 0.432 279 K N -0.287 120.075 120.400 -0.063 0.000 2.211 279 K HA 0.005 4.326 4.320 0.002 0.000 0.203 279 K C 2.126 178.724 176.600 -0.004 0.000 1.050 279 K CA 1.290 57.562 56.287 -0.026 0.000 0.945 279 K CB -0.567 31.920 32.500 -0.021 0.000 0.732 279 K HN 0.525 nan 8.250 nan 0.000 0.451 280 R N -0.788 119.714 120.500 0.004 0.000 2.316 280 R HA 0.244 4.585 4.340 0.002 0.000 0.201 280 R C 0.484 176.799 176.300 0.024 0.000 0.888 280 R CA 0.184 56.289 56.100 0.007 0.000 1.041 280 R CB 0.949 31.245 30.300 -0.007 0.000 1.115 280 R HN 0.073 nan 8.270 nan 0.000 0.559 281 S N 1.655 117.395 115.700 0.066 0.000 2.733 281 S HA 0.387 4.858 4.470 0.002 0.000 0.294 281 S C -2.741 172.000 174.600 0.235 0.000 1.149 281 S CA -1.769 56.497 58.200 0.111 0.000 1.034 281 S CB 1.385 64.613 63.200 0.046 0.000 1.015 281 S HN -0.101 nan 8.310 nan 0.000 0.486 282 P HA 0.183 nan 4.420 nan 0.000 0.278 282 P C 0.744 178.190 177.300 0.243 0.000 1.238 282 P CA -0.586 62.613 63.100 0.165 0.000 0.794 282 P CB 0.925 32.696 31.700 0.118 0.000 0.955 283 L N 3.475 124.759 121.223 0.102 0.000 2.362 283 L HA -0.103 4.238 4.340 0.002 0.000 0.219 283 L C 2.165 179.145 176.870 0.183 0.000 1.134 283 L CA 2.269 57.114 54.840 0.008 0.000 0.807 283 L CB -1.572 40.362 42.059 -0.209 0.000 0.927 283 L HN 0.461 nan 8.230 nan 0.000 0.447 284 T N -3.378 111.305 114.554 0.215 0.000 2.946 284 T HA -0.207 4.144 4.350 0.002 0.000 0.271 284 T C 1.947 176.747 174.700 0.166 0.000 1.104 284 T CA 1.506 63.730 62.100 0.207 0.000 1.114 284 T CB -0.794 68.169 68.868 0.157 0.000 0.867 284 T HN 0.406 nan 8.240 nan 0.000 0.513 285 I N 0.306 120.975 120.570 0.164 0.000 2.208 285 I HA -0.175 3.997 4.170 0.002 0.000 0.245 285 I C 2.914 179.067 176.117 0.060 0.000 1.097 285 I CA 1.164 62.530 61.300 0.111 0.000 1.363 285 I CB -0.425 37.643 38.000 0.113 0.000 1.051 285 I HN 0.460 nan 8.210 nan 0.000 0.413 286 C N -0.503 118.835 119.300 0.063 0.000 2.519 286 C HA -0.003 4.459 4.460 0.002 0.000 0.281 286 C C 0.887 175.794 174.990 -0.137 0.000 1.331 286 C CA -0.053 58.880 59.018 -0.140 0.000 1.725 286 C CB -0.452 27.121 27.740 -0.278 0.000 2.079 286 C HN 0.354 nan 8.230 nan 0.000 0.496 287 Y N 0.853 121.301 120.300 0.246 0.000 2.686 287 Y HA 0.339 4.891 4.550 0.003 0.000 0.331 287 Y C -1.868 174.146 175.900 0.190 0.000 0.996 287 Y CA -1.875 56.367 58.100 0.237 0.000 1.293 287 Y CB 0.698 39.329 38.460 0.285 0.000 1.092 287 Y HN 0.193 nan 8.280 nan 0.000 0.524 288 P HA -0.200 nan 4.420 nan 0.000 0.222 288 P C 1.313 178.716 177.300 0.173 0.000 1.147 288 P CA 1.319 64.532 63.100 0.189 0.000 0.790 288 P CB 0.396 32.181 31.700 0.142 0.000 0.780 289 E N -0.715 119.608 120.200 0.206 0.000 2.427 289 E HA -0.164 4.187 4.350 0.002 0.000 0.196 289 E C 0.221 176.900 176.600 0.132 0.000 1.028 289 E CA -0.021 56.474 56.400 0.158 0.000 0.864 289 E CB -1.038 28.768 29.700 0.177 0.000 0.813 289 E HN 0.255 nan 8.360 nan 0.000 0.514 290 Y N 3.096 123.380 120.300 -0.027 0.000 2.632 290 Y HA 0.026 4.578 4.550 0.003 0.000 0.329 290 Y C 1.157 176.951 175.900 -0.176 0.000 1.174 290 Y CA 0.908 58.840 58.100 -0.280 0.000 1.469 290 Y CB 0.891 39.093 38.460 -0.429 0.000 1.242 290 Y HN -0.013 nan 8.280 nan 0.000 0.540 291 T N 1.493 115.659 114.554 -0.647 0.000 3.054 291 T HA 0.379 4.730 4.350 0.002 0.000 0.255 291 T C 0.846 175.124 174.700 -0.702 0.000 1.035 291 T CA 0.131 61.927 62.100 -0.507 0.000 0.941 291 T CB -0.195 68.524 68.868 -0.249 0.000 1.026 291 T HN 0.709 nan 8.240 nan 0.000 0.533 292 G N 1.833 109.787 108.800 -1.410 0.000 2.543 292 G HA2 0.485 4.446 3.960 0.002 0.000 0.290 292 G HA3 0.485 4.446 3.960 0.002 0.000 0.290 292 G C -0.048 174.544 174.900 -0.513 0.000 1.310 292 G CA -0.354 44.221 45.100 -0.874 0.000 1.025 292 G HN 0.539 nan 8.290 nan 0.000 0.502 293 S N -0.607 115.019 115.700 -0.124 0.000 2.592 293 S HA 0.164 4.635 4.470 0.002 0.000 0.271 293 S C 0.184 174.863 174.600 0.131 0.000 1.326 293 S CA -0.766 57.434 58.200 -0.000 0.000 1.024 293 S CB 1.049 64.249 63.200 0.001 0.000 0.921 293 S HN 0.422 nan 8.310 nan 0.000 0.527 294 N N 2.790 121.538 118.700 0.080 0.000 3.178 294 N HA 0.160 4.901 4.740 0.002 0.000 0.300 294 N C -0.183 175.326 175.510 -0.001 0.000 1.242 294 N CA 0.059 53.137 53.050 0.047 0.000 1.192 294 N CB 0.041 38.544 38.487 0.027 0.000 1.463 294 N HN 0.868 nan 8.380 nan 0.000 0.539 295 T N -3.489 111.076 114.554 0.019 0.000 2.906 295 T HA 0.190 4.542 4.350 0.002 0.000 0.295 295 T C 1.052 175.776 174.700 0.039 0.000 1.061 295 T CA -0.791 61.321 62.100 0.021 0.000 1.000 295 T CB 1.614 70.504 68.868 0.037 0.000 1.103 295 T HN 0.161 nan 8.240 nan 0.000 0.486 296 Y N 1.912 122.192 120.300 -0.032 0.000 2.014 296 Y HA -0.229 4.322 4.550 0.002 0.000 0.272 296 Y C 2.332 178.287 175.900 0.092 0.000 1.164 296 Y CA 2.399 60.523 58.100 0.040 0.000 1.114 296 Y CB -0.272 38.196 38.460 0.014 0.000 0.961 296 Y HN 0.763 nan 8.280 nan 0.000 0.489 297 E N -0.037 120.045 120.200 -0.196 0.000 2.072 297 E HA -0.168 4.183 4.350 0.002 0.000 0.191 297 E C 2.103 178.575 176.600 -0.213 0.000 0.985 297 E CA 1.336 57.532 56.400 -0.341 0.000 0.801 297 E CB -0.263 29.379 29.700 -0.096 0.000 0.750 297 E HN 0.628 nan 8.360 nan 0.000 0.452 298 E N 0.861 121.028 120.200 -0.055 0.000 2.047 298 E HA -0.108 4.244 4.350 0.002 0.000 0.191 298 E C 2.046 178.704 176.600 0.097 0.000 0.987 298 E CA 1.041 57.469 56.400 0.046 0.000 0.799 298 E CB -0.223 29.533 29.700 0.094 0.000 0.752 298 E HN 0.192 nan 8.360 nan 0.000 0.449 299 A N 1.457 124.327 122.820 0.082 0.000 1.930 299 A HA -0.011 4.310 4.320 0.002 0.000 0.217 299 A C 2.407 180.008 177.584 0.028 0.000 1.175 299 A CA 1.798 53.859 52.037 0.039 0.000 0.627 299 A CB -0.475 18.584 19.000 0.098 0.000 0.815 299 A HN 0.255 nan 8.150 nan 0.000 0.443 300 A N 0.057 122.840 122.820 -0.061 0.000 1.877 300 A HA 0.155 4.476 4.320 0.002 0.000 0.216 300 A C 2.518 180.059 177.584 -0.070 0.000 1.186 300 A CA 2.086 53.954 52.037 -0.282 0.000 0.620 300 A CB -1.080 17.473 19.000 -0.745 0.000 0.822 300 A HN 1.053 nan 8.150 nan 0.000 0.443 301 A N -1.529 121.240 122.820 -0.085 0.000 1.908 301 A HA -0.169 4.152 4.320 0.002 0.000 0.218 301 A C 2.157 179.777 177.584 0.061 0.000 1.181 301 A CA 1.792 53.852 52.037 0.039 0.000 0.627 301 A CB -0.872 18.135 19.000 0.011 0.000 0.818 301 A HN 0.715 nan 8.150 nan 0.000 0.445 302 Y N 0.402 120.660 120.300 -0.071 0.000 2.145 302 Y HA -0.202 4.349 4.550 0.002 0.000 0.286 302 Y C 2.080 177.868 175.900 -0.186 0.000 1.145 302 Y CA 1.878 59.897 58.100 -0.134 0.000 1.148 302 Y CB -0.261 38.042 38.460 -0.260 0.000 0.981 302 Y HN 0.283 nan 8.280 nan 0.000 0.507 303 I N 0.172 120.723 120.570 -0.032 0.000 2.163 303 I HA -0.401 3.770 4.170 0.002 0.000 0.243 303 I C 2.628 178.777 176.117 0.052 0.000 1.085 303 I CA 1.960 63.279 61.300 0.031 0.000 1.347 303 I CB -0.630 37.414 38.000 0.074 0.000 1.044 303 I HN 0.344 nan 8.210 nan 0.000 0.408 304 Q N 0.433 120.238 119.800 0.008 0.000 2.077 304 Q HA -0.274 4.068 4.340 0.002 0.000 0.206 304 Q C 2.502 178.478 176.000 -0.040 0.000 0.989 304 Q CA 2.528 58.313 55.803 -0.030 0.000 0.853 304 Q CB -0.173 28.584 28.738 0.031 0.000 0.907 304 Q HN 0.593 nan 8.270 nan 0.000 0.418 305 C N 0.851 120.083 119.300 -0.113 0.000 2.440 305 C HA -0.089 4.373 4.460 0.002 0.000 0.278 305 C C 2.621 177.487 174.990 -0.208 0.000 1.295 305 C CA 0.551 59.468 59.018 -0.168 0.000 1.738 305 C CB -0.734 26.865 27.740 -0.235 0.000 1.987 305 C HN 0.603 nan 8.230 nan 0.000 0.492 306 Q N 0.016 119.629 119.800 -0.311 0.000 2.124 306 Q HA -0.074 4.267 4.340 0.002 0.000 0.202 306 Q C 1.886 177.795 176.000 -0.152 0.000 0.977 306 Q CA 1.573 57.191 55.803 -0.308 0.000 0.850 306 Q CB -0.650 27.806 28.738 -0.470 0.000 0.901 306 Q HN 0.690 nan 8.270 nan 0.000 0.429 307 F N 1.338 121.214 119.950 -0.124 0.000 2.128 307 F HA -0.088 4.440 4.527 0.002 0.000 0.295 307 F C 2.268 178.072 175.800 0.008 0.000 1.100 307 F CA 1.100 59.048 58.000 -0.087 0.000 1.260 307 F CB -0.206 38.611 39.000 -0.305 0.000 1.009 307 F HN 0.141 nan 8.300 nan 0.000 0.476 308 E N -0.091 120.181 120.200 0.121 0.000 2.153 308 E HA -0.206 4.145 4.350 0.002 0.000 0.194 308 E C 1.545 178.176 176.600 0.052 0.000 0.988 308 E CA 1.197 57.652 56.400 0.091 0.000 0.811 308 E CB -0.213 29.489 29.700 0.003 0.000 0.746 308 E HN 0.347 nan 8.360 nan 0.000 0.466 309 D N 0.577 120.974 120.400 -0.005 0.000 2.263 309 D HA -0.115 4.526 4.640 0.002 0.000 0.208 309 D C 1.811 178.098 176.300 -0.022 0.000 0.971 309 D CA 0.673 54.651 54.000 -0.036 0.000 0.867 309 D CB -0.023 40.728 40.800 -0.081 0.000 0.929 309 D HN 0.211 nan 8.370 nan 0.000 0.492 310 L N 0.239 121.467 121.223 0.008 0.000 2.275 310 L HA -0.072 4.270 4.340 0.002 0.000 0.215 310 L C 1.008 177.854 176.870 -0.040 0.000 1.119 310 L CA -0.017 54.816 54.840 -0.010 0.000 0.790 310 L CB -0.542 41.531 42.059 0.024 0.000 0.919 310 L HN -0.085 nan 8.230 nan 0.000 0.443 311 N N 1.727 120.418 118.700 -0.014 0.000 2.414 311 N HA -0.085 4.657 4.740 0.002 0.000 0.268 311 N C 0.513 175.993 175.510 -0.050 0.000 1.286 311 N CA 0.530 53.549 53.050 -0.052 0.000 0.896 311 N CB 0.496 38.969 38.487 -0.022 0.000 1.093 311 N HN 0.155 nan 8.380 nan 0.000 0.480 312 R N 1.915 122.380 120.500 -0.059 0.000 2.466 312 R HA 0.148 4.490 4.340 0.002 0.000 0.279 312 R C -0.104 176.171 176.300 -0.041 0.000 0.976 312 R CA -0.097 55.975 56.100 -0.046 0.000 1.081 312 R CB 0.363 30.636 30.300 -0.046 0.000 1.215 312 R HN 0.228 nan 8.270 nan 0.000 0.546 313 R N 0.506 120.981 120.500 -0.042 0.000 2.834 313 R HA 0.252 4.593 4.340 0.002 0.000 0.362 313 R C 0.674 176.954 176.300 -0.033 0.000 1.147 313 R CA -0.442 55.637 56.100 -0.034 0.000 1.125 313 R CB -0.160 30.121 30.300 -0.032 0.000 1.361 313 R HN 0.247 nan 8.270 nan 0.000 0.598 314 K N 0.428 120.808 120.400 -0.033 0.000 2.211 314 K HA -0.189 4.132 4.320 0.002 0.000 0.204 314 K C 2.021 178.603 176.600 -0.030 0.000 1.047 314 K CA 2.120 58.386 56.287 -0.035 0.000 0.935 314 K CB -0.045 32.436 32.500 -0.032 0.000 0.728 314 K HN 0.670 nan 8.250 nan 0.000 0.452 315 D N -0.008 120.378 120.400 -0.023 0.000 2.347 315 D HA -0.021 4.621 4.640 0.002 0.000 0.213 315 D C 1.746 178.039 176.300 -0.012 0.000 0.985 315 D CA 1.047 55.038 54.000 -0.017 0.000 0.879 315 D CB -0.229 40.563 40.800 -0.014 0.000 0.919 315 D HN 0.148 nan 8.370 nan 0.000 0.526 316 T N -1.393 113.153 114.554 -0.014 0.000 3.045 316 T HA 0.209 4.560 4.350 0.002 0.000 0.239 316 T C 0.978 175.677 174.700 -0.002 0.000 1.008 316 T CA 0.546 62.642 62.100 -0.007 0.000 1.143 316 T CB 0.359 69.221 68.868 -0.010 0.000 0.894 316 T HN 0.316 nan 8.240 nan 0.000 0.451 317 K N 1.581 121.972 120.400 -0.015 0.000 2.427 317 K HA 0.426 4.747 4.320 0.002 0.000 0.252 317 K C -1.588 174.970 176.600 -0.070 0.000 0.931 317 K CA -0.555 55.721 56.287 -0.018 0.000 0.793 317 K CB 2.277 34.770 32.500 -0.012 0.000 1.211 317 K HN 0.064 nan 8.250 nan 0.000 0.426 318 E N 4.677 124.796 120.200 -0.134 0.000 2.179 318 E HA 0.273 4.625 4.350 0.002 0.000 0.275 318 E C -0.639 175.649 176.600 -0.521 0.000 0.945 318 E CA -0.878 55.323 56.400 -0.332 0.000 0.792 318 E CB 0.879 30.322 29.700 -0.428 0.000 1.125 318 E HN 0.395 nan 8.360 nan 0.000 0.397 319 I N 4.183 124.512 120.570 -0.402 0.000 2.396 319 I HA 0.148 4.320 4.170 0.002 0.000 0.292 319 I C -0.657 175.184 176.117 -0.460 0.000 0.999 319 I CA -0.560 60.572 61.300 -0.280 0.000 1.310 319 I CB 0.335 38.337 38.000 0.003 0.000 1.404 319 I HN 0.535 nan 8.210 nan 0.000 0.496 320 Y N 3.883 124.220 120.300 0.062 0.000 2.593 320 Y HA 0.352 4.903 4.550 0.002 0.000 0.331 320 Y C 0.665 176.569 175.900 0.007 0.000 0.986 320 Y CA -0.585 57.536 58.100 0.036 0.000 1.262 320 Y CB 0.821 39.348 38.460 0.112 0.000 1.098 320 Y HN 0.403 nan 8.280 nan 0.000 0.506 321 T N 3.976 118.475 114.554 -0.092 0.000 2.829 321 T HA 0.407 4.758 4.350 0.002 0.000 0.282 321 T C -0.611 173.813 174.700 -0.459 0.000 0.990 321 T CA -0.633 61.340 62.100 -0.210 0.000 1.028 321 T CB 0.445 69.136 68.868 -0.294 0.000 0.951 321 T HN 0.508 nan 8.240 nan 0.000 0.460 322 H N 1.411 120.378 119.070 -0.171 0.000 2.806 322 H HA 0.322 4.879 4.556 0.002 0.000 0.367 322 H C -1.084 173.996 175.328 -0.414 0.000 1.136 322 H CA -0.646 55.279 56.048 -0.204 0.000 1.178 322 H CB 1.405 31.100 29.762 -0.112 0.000 1.718 322 H HN 0.477 nan 8.280 nan 0.000 0.540 323 F N 1.827 121.794 119.950 0.028 0.000 2.411 323 F HA 0.300 4.829 4.527 0.003 0.000 0.350 323 F C 1.036 176.796 175.800 -0.067 0.000 1.114 323 F CA -0.274 57.718 58.000 -0.012 0.000 1.135 323 F CB 1.480 40.507 39.000 0.044 0.000 1.120 323 F HN 0.374 nan 8.300 nan 0.000 0.495 324 T N -0.393 114.179 114.554 0.029 0.000 2.906 324 T HA 0.481 4.833 4.350 0.002 0.000 0.295 324 T C -1.290 173.405 174.700 -0.007 0.000 1.075 324 T CA -0.971 61.071 62.100 -0.097 0.000 1.005 324 T CB 1.516 70.162 68.868 -0.369 0.000 1.136 324 T HN 0.740 nan 8.240 nan 0.000 0.498 325 C N 2.570 121.851 119.300 -0.032 0.000 2.335 325 C HA 0.793 5.254 4.460 0.002 0.000 0.318 325 C C 1.734 176.696 174.990 -0.047 0.000 1.150 325 C CA -0.014 58.991 59.018 -0.021 0.000 1.466 325 C CB -1.099 26.626 27.740 -0.025 0.000 2.024 325 C HN 1.132 nan 8.230 nan 0.000 0.429 326 A N 3.575 126.374 122.820 -0.034 0.000 2.070 326 A HA -0.069 4.253 4.320 0.002 0.000 0.220 326 A C 2.087 179.628 177.584 -0.071 0.000 1.159 326 A CA 2.210 54.227 52.037 -0.035 0.000 0.656 326 A CB -0.582 18.420 19.000 0.004 0.000 0.800 326 A HN 1.151 nan 8.150 nan 0.000 0.453 327 T N -2.770 111.730 114.554 -0.090 0.000 3.113 327 T HA 0.029 4.380 4.350 0.002 0.000 0.256 327 T C 0.378 175.007 174.700 -0.117 0.000 1.131 327 T CA 0.572 62.594 62.100 -0.130 0.000 1.074 327 T CB -0.160 68.602 68.868 -0.178 0.000 0.944 327 T HN 0.288 nan 8.240 nan 0.000 0.516 328 D N 1.319 121.666 120.400 -0.088 0.000 2.396 328 D HA 0.265 4.907 4.640 0.002 0.000 0.225 328 D C 0.929 177.191 176.300 -0.064 0.000 1.121 328 D CA -0.202 53.755 54.000 -0.071 0.000 0.853 328 D CB 1.502 42.267 40.800 -0.058 0.000 1.043 328 D HN 0.004 nan 8.370 nan 0.000 0.500 329 T N 2.964 117.476 114.554 -0.069 0.000 2.684 329 T HA -0.186 4.166 4.350 0.002 0.000 0.267 329 T C 2.118 176.805 174.700 -0.022 0.000 1.036 329 T CA 2.425 64.481 62.100 -0.074 0.000 1.148 329 T CB -0.071 68.746 68.868 -0.086 0.000 0.863 329 T HN 0.567 nan 8.240 nan 0.000 0.436 330 K N 2.083 122.496 120.400 0.022 0.000 2.063 330 K HA -0.110 4.212 4.320 0.002 0.000 0.208 330 K C 1.972 178.690 176.600 0.198 0.000 1.048 330 K CA 1.847 58.218 56.287 0.139 0.000 0.928 330 K CB -1.292 31.247 32.500 0.066 0.000 0.713 330 K HN 0.599 nan 8.250 nan 0.000 0.442 331 N N 0.453 119.183 118.700 0.050 0.000 2.106 331 N HA -0.141 4.600 4.740 0.002 0.000 0.188 331 N C 1.851 177.393 175.510 0.053 0.000 1.029 331 N CA 1.801 54.871 53.050 0.033 0.000 0.848 331 N CB -0.089 38.381 38.487 -0.029 0.000 1.007 331 N HN 0.226 nan 8.380 nan 0.000 0.423 332 V N 1.622 121.534 119.914 -0.004 0.000 2.343 332 V HA -0.228 3.894 4.120 0.002 0.000 0.247 332 V C 2.681 178.785 176.094 0.017 0.000 1.051 332 V CA 1.774 64.056 62.300 -0.030 0.000 1.036 332 V CB -0.830 30.953 31.823 -0.067 0.000 0.654 332 V HN 0.440 nan 8.190 nan 0.000 0.451 333 Q N -0.408 119.387 119.800 -0.008 0.000 2.045 333 Q HA -0.244 4.097 4.340 0.002 0.000 0.206 333 Q C 2.156 178.138 176.000 -0.029 0.000 0.991 333 Q CA 2.361 58.108 55.803 -0.093 0.000 0.851 333 Q CB -0.217 28.412 28.738 -0.182 0.000 0.911 333 Q HN 0.629 nan 8.270 nan 0.000 0.418 334 F N -0.651 119.296 119.950 -0.003 0.000 2.206 334 F HA -0.149 4.380 4.527 0.002 0.000 0.298 334 F C 2.247 178.051 175.800 0.008 0.000 1.090 334 F CA 0.641 58.655 58.000 0.024 0.000 1.323 334 F CB -0.074 38.934 39.000 0.013 0.000 1.028 334 F HN -0.043 nan 8.300 nan 0.000 0.492 335 V N -0.576 119.409 119.914 0.118 0.000 2.358 335 V HA -0.305 3.816 4.120 0.002 0.000 0.246 335 V C 2.078 178.140 176.094 -0.053 0.000 1.047 335 V CA 1.704 63.943 62.300 -0.101 0.000 1.035 335 V CB -0.717 30.936 31.823 -0.282 0.000 0.658 335 V HN 0.290 nan 8.190 nan 0.000 0.452 336 F N 1.263 121.200 119.950 -0.022 0.000 2.234 336 F HA -0.138 4.390 4.527 0.002 0.000 0.299 336 F C 2.107 177.991 175.800 0.140 0.000 1.087 336 F CA 1.535 59.576 58.000 0.068 0.000 1.340 336 F CB -0.275 38.747 39.000 0.038 0.000 1.031 336 F HN 0.214 nan 8.300 nan 0.000 0.500 337 D N 0.548 121.064 120.400 0.193 0.000 2.106 337 D HA -0.252 4.390 4.640 0.002 0.000 0.191 337 D C 2.414 178.752 176.300 0.063 0.000 0.997 337 D CA 1.779 55.906 54.000 0.212 0.000 0.834 337 D CB -0.843 40.037 40.800 0.134 0.000 0.956 337 D HN 0.352 nan 8.370 nan 0.000 0.448 338 A N 0.530 123.359 122.820 0.015 0.000 1.908 338 A HA -0.162 4.160 4.320 0.002 0.000 0.218 338 A C 2.584 180.133 177.584 -0.058 0.000 1.181 338 A CA 1.539 53.578 52.037 0.004 0.000 0.627 338 A CB -0.810 18.212 19.000 0.037 0.000 0.818 338 A HN 0.163 nan 8.150 nan 0.000 0.445 339 V N -0.245 119.568 119.914 -0.168 0.000 2.287 339 V HA -0.255 3.867 4.120 0.002 0.000 0.248 339 V C 2.756 178.713 176.094 -0.228 0.000 1.053 339 V CA 2.539 64.721 62.300 -0.196 0.000 1.027 339 V CB -1.372 30.289 31.823 -0.269 0.000 0.646 339 V HN 0.620 nan 8.190 nan 0.000 0.447 340 T N -0.420 113.960 114.554 -0.290 0.000 2.720 340 T HA -0.224 4.127 4.350 0.002 0.000 0.268 340 T C 1.660 176.308 174.700 -0.087 0.000 1.037 340 T CA 1.721 63.752 62.100 -0.114 0.000 1.144 340 T CB -0.452 68.431 68.868 0.025 0.000 0.864 340 T HN 0.499 nan 8.240 nan 0.000 0.444 341 D N 0.787 121.141 120.400 -0.077 0.000 2.116 341 D HA -0.093 4.549 4.640 0.002 0.000 0.193 341 D C 2.277 178.519 176.300 -0.097 0.000 0.998 341 D CA 0.894 54.853 54.000 -0.068 0.000 0.836 341 D CB -0.534 40.249 40.800 -0.029 0.000 0.951 341 D HN 0.220 nan 8.370 nan 0.000 0.449 342 V N 1.256 121.085 119.914 -0.141 0.000 2.295 342 V HA -0.216 3.905 4.120 0.002 0.000 0.246 342 V C 2.574 178.538 176.094 -0.217 0.000 1.049 342 V CA 1.098 63.243 62.300 -0.257 0.000 1.024 342 V CB -0.362 31.167 31.823 -0.489 0.000 0.648 342 V HN 0.167 nan 8.190 nan 0.000 0.447 343 I N -0.359 120.115 120.570 -0.159 0.000 2.163 343 I HA -0.276 3.895 4.170 0.002 0.000 0.243 343 I C 2.280 178.338 176.117 -0.099 0.000 1.085 343 I CA 1.861 63.096 61.300 -0.109 0.000 1.347 343 I CB -0.342 37.619 38.000 -0.064 0.000 1.044 343 I HN 0.230 nan 8.210 nan 0.000 0.408 344 I N 0.281 120.792 120.570 -0.098 0.000 2.226 344 I HA -0.320 3.852 4.170 0.002 0.000 0.245 344 I C 2.866 178.940 176.117 -0.071 0.000 1.100 344 I CA 1.264 62.511 61.300 -0.089 0.000 1.374 344 I CB -0.404 37.541 38.000 -0.092 0.000 1.057 344 I HN 0.096 nan 8.210 nan 0.000 0.413 345 K N 0.944 121.301 120.400 -0.072 0.000 2.057 345 K HA -0.127 4.195 4.320 0.002 0.000 0.207 345 K C 1.349 177.924 176.600 -0.042 0.000 1.049 345 K CA 1.570 57.826 56.287 -0.052 0.000 0.931 345 K CB -0.600 31.868 32.500 -0.053 0.000 0.714 345 K HN 0.401 nan 8.250 nan 0.000 0.440 346 N N 1.137 119.802 118.700 -0.058 0.000 2.421 346 N HA 0.127 4.868 4.740 0.002 0.000 0.201 346 N C -0.259 175.237 175.510 -0.024 0.000 1.198 346 N CA 0.145 53.177 53.050 -0.030 0.000 0.838 346 N CB -0.139 38.329 38.487 -0.031 0.000 1.011 346 N HN 0.314 nan 8.380 nan 0.000 0.463 347 N N 0.000 118.679 118.700 -0.035 0.000 1.763 347 N HA 0.000 4.741 4.740 0.002 0.000 0.220 347 N CA 0.000 53.029 53.050 -0.034 0.000 0.885 347 N CB 0.000 38.455 38.487 -0.053 0.000 1.341 347 N HN 0.000 nan 8.380 nan 0.000 0.667