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 3l75_1_C DATA FIRST_RESID 1 DATA SEQUENCE MAPNIRKSHP LLKMINNSLI DLPAPSNISA WWNFGSLLAV CLMTQILTGL DATA SEQUENCE LLAMHYTADT SLAFSSVAHT CRNVQYGWLI RNLHANGASF FFICIFLHIG DATA SEQUENCE RGLYYGSYLY KETWNTGVIL LLTLMATAFV GYVLPWGQMS FWGATVITNL DATA SEQUENCE FSAIPYIGHT LVEWAWGGFS VDNPTLTRFF ALHFLLPFAI AGITIIHLTF DATA SEQUENCE LHESGSNNPL GISSDSDKIP FHPYYSFKDI LGLTLMLTPF LTLALFSPNL DATA SEQUENCE LGDPENFTPA NPLVTPPHIK PEWYFLFAYA ILRSIPNKLG GVLALAASVL DATA SEQUENCE ILFLIPFLHK SKQRTMTFRP LSQTLFWLLV ANLLILTWIG SQPVEHPFII DATA SEQUENCE IGQMASLSYF TILLILFPTI GTLENKMLNY 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.603 32.600 0.006 0.000 1.302 2 A N 2.305 125.133 122.820 0.014 0.000 2.306 2 A HA 0.732 5.052 4.320 -0.000 0.000 0.314 2 A C -0.968 176.626 177.584 0.016 0.000 1.164 2 A CA -0.638 51.408 52.037 0.015 0.000 0.822 2 A CB 0.182 19.193 19.000 0.018 0.000 1.130 2 A HN 0.598 nan 8.150 nan 0.000 0.496 3 P HA -0.073 nan 4.420 nan 0.000 0.222 3 P C -0.305 177.004 177.300 0.015 0.000 1.147 3 P CA 0.961 64.069 63.100 0.013 0.000 0.790 3 P CB -0.041 31.666 31.700 0.012 0.000 0.780 4 N N -0.351 118.359 118.700 0.018 0.000 2.346 4 N HA 0.088 4.828 4.740 -0.000 0.000 0.289 4 N C 0.701 176.226 175.510 0.025 0.000 1.027 4 N CA -0.749 52.312 53.050 0.018 0.000 0.864 4 N CB 1.548 40.046 38.487 0.017 0.000 1.370 4 N HN -0.328 nan 8.380 nan 0.000 0.481 5 I N 1.791 122.375 120.570 0.023 0.000 2.236 5 I HA -0.256 3.914 4.170 -0.000 0.000 0.249 5 I C 2.403 178.548 176.117 0.047 0.000 1.102 5 I CA 1.232 62.554 61.300 0.036 0.000 1.365 5 I CB -0.569 37.434 38.000 0.005 0.000 1.051 5 I HN 0.723 nan 8.210 nan 0.000 0.420 6 R N 0.656 121.171 120.500 0.025 0.000 2.170 6 R HA -0.210 4.130 4.340 -0.000 0.000 0.242 6 R C 1.980 178.305 176.300 0.042 0.000 1.145 6 R CA 1.516 57.632 56.100 0.027 0.000 0.984 6 R CB 0.107 30.418 30.300 0.019 0.000 0.869 6 R HN 0.402 nan 8.270 nan 0.000 0.455 7 K N -1.471 118.953 120.400 0.041 0.000 2.313 7 K HA 0.051 4.371 4.320 -0.000 0.000 0.197 7 K C 2.023 178.646 176.600 0.039 0.000 1.061 7 K CA 0.833 57.142 56.287 0.036 0.000 0.980 7 K CB 0.585 33.101 32.500 0.027 0.000 0.888 7 K HN 0.147 nan 8.250 nan 0.000 0.502 8 S N 0.108 115.837 115.700 0.050 0.000 2.371 8 S HA -0.082 4.388 4.470 -0.000 0.000 0.221 8 S C 0.889 175.520 174.600 0.051 0.000 1.036 8 S CA 0.182 58.407 58.200 0.043 0.000 0.965 8 S CB -0.650 62.574 63.200 0.040 0.000 0.845 8 S HN 0.308 nan 8.310 nan 0.000 0.475 9 H N 5.815 124.884 119.070 -0.003 0.000 3.125 9 H HA 0.122 4.678 4.556 -0.000 0.000 0.310 9 H C -1.436 173.889 175.328 -0.005 0.000 0.980 9 H CA -0.671 55.374 56.048 -0.004 0.000 1.422 9 H CB 0.774 30.533 29.762 -0.005 0.000 1.432 9 H HN 0.097 nan 8.280 nan 0.000 0.577 10 P HA -0.180 nan 4.420 nan 0.000 0.223 10 P C 0.933 178.147 177.300 -0.144 0.000 1.144 10 P CA 1.253 64.201 63.100 -0.253 0.000 0.783 10 P CB 0.481 32.022 31.700 -0.265 0.000 0.771 11 L N -1.623 119.552 121.223 -0.081 0.000 2.349 11 L HA 0.085 4.425 4.340 -0.000 0.000 0.200 11 L C 2.778 179.759 176.870 0.183 0.000 1.064 11 L CA 0.398 55.317 54.840 0.131 0.000 0.821 11 L CB -0.710 41.490 42.059 0.236 0.000 1.027 11 L HN -0.163 nan 8.230 nan 0.000 0.476 12 L N 0.445 121.870 121.223 0.337 0.000 2.083 12 L HA -0.236 4.104 4.340 -0.000 0.000 0.209 12 L C 2.651 179.573 176.870 0.087 0.000 1.083 12 L CA 1.295 56.218 54.840 0.138 0.000 0.752 12 L CB -0.589 41.522 42.059 0.086 0.000 0.899 12 L HN 0.293 nan 8.230 nan 0.000 0.433 13 K N 0.590 121.046 120.400 0.094 0.000 2.089 13 K HA -0.255 4.065 4.320 -0.000 0.000 0.210 13 K C 2.112 178.727 176.600 0.025 0.000 1.048 13 K CA 1.852 58.165 56.287 0.044 0.000 0.926 13 K CB -0.109 32.404 32.500 0.022 0.000 0.714 13 K HN 0.268 nan 8.250 nan 0.000 0.448 14 M N 0.279 119.895 119.600 0.026 0.000 2.132 14 M HA -0.111 4.369 4.480 -0.000 0.000 0.263 14 M C 2.215 178.520 176.300 0.008 0.000 1.065 14 M CA 1.421 56.730 55.300 0.015 0.000 1.122 14 M CB -0.221 32.388 32.600 0.015 0.000 1.365 14 M HN 0.155 nan 8.290 nan 0.000 0.411 15 I N 0.269 120.846 120.570 0.012 0.000 2.315 15 I HA -0.277 3.893 4.170 -0.000 0.000 0.248 15 I C 2.151 178.259 176.117 -0.015 0.000 1.117 15 I CA 1.169 62.465 61.300 -0.007 0.000 1.404 15 I CB -0.595 37.403 38.000 -0.005 0.000 1.071 15 I HN 0.381 nan 8.210 nan 0.000 0.419 16 N N 1.346 120.046 118.700 0.001 0.000 2.142 16 N HA -0.161 4.579 4.740 -0.000 0.000 0.186 16 N C 1.462 176.969 175.510 -0.005 0.000 1.023 16 N CA 1.336 54.391 53.050 0.008 0.000 0.852 16 N CB -0.056 38.444 38.487 0.020 0.000 0.998 16 N HN 0.157 nan 8.380 nan 0.000 0.424 17 N N -0.858 117.831 118.700 -0.018 0.000 2.521 17 N HA -0.008 4.732 4.740 -0.000 0.000 0.188 17 N C 0.534 175.974 175.510 -0.117 0.000 1.146 17 N CA 0.840 53.862 53.050 -0.046 0.000 0.893 17 N CB 0.189 38.658 38.487 -0.030 0.000 0.975 17 N HN 0.455 nan 8.380 nan 0.000 0.451 18 S N -1.691 113.943 115.700 -0.111 0.000 2.679 18 S HA 0.310 4.780 4.470 -0.000 0.000 0.258 18 S C 0.897 175.332 174.600 -0.275 0.000 1.068 18 S CA -0.366 57.725 58.200 -0.182 0.000 1.115 18 S CB 0.397 63.608 63.200 0.017 0.000 1.078 18 S HN 0.093 nan 8.310 nan 0.000 0.603 19 L N 0.204 121.305 121.223 -0.203 0.000 3.515 19 L HA 0.548 4.888 4.340 -0.000 0.000 0.322 19 L C 0.606 177.536 176.870 0.100 0.000 1.225 19 L CA 0.215 54.886 54.840 -0.281 0.000 1.104 19 L CB 0.512 42.450 42.059 -0.200 0.000 1.506 19 L HN 0.228 nan 8.230 nan 0.000 0.624 20 I N -1.235 119.408 120.570 0.122 0.000 3.814 20 I HA 0.110 4.280 4.170 -0.000 0.000 0.264 20 I C 0.600 176.848 176.117 0.219 0.000 1.145 20 I CA 0.263 61.691 61.300 0.214 0.000 1.375 20 I CB 0.661 38.718 38.000 0.096 0.000 1.638 20 I HN -0.053 nan 8.210 nan 0.000 0.432 21 D N 1.399 121.874 120.400 0.125 0.000 2.349 21 D HA 0.149 4.789 4.640 -0.000 0.000 0.214 21 D C 0.367 176.720 176.300 0.088 0.000 1.063 21 D CA -0.052 54.012 54.000 0.107 0.000 0.847 21 D CB 0.313 41.152 40.800 0.064 0.000 0.933 21 D HN -0.041 nan 8.370 nan 0.000 0.513 22 L N 1.932 123.200 121.223 0.074 0.000 2.559 22 L HA 0.199 4.539 4.340 -0.000 0.000 0.274 22 L C -2.491 174.435 176.870 0.093 0.000 1.205 22 L CA -1.120 53.724 54.840 0.008 0.000 0.907 22 L CB 0.188 42.189 42.059 -0.098 0.000 1.153 22 L HN -0.205 nan 8.230 nan 0.000 0.490 23 P HA 0.373 nan 4.420 nan 0.000 0.282 23 P C -1.331 176.019 177.300 0.085 0.000 1.262 23 P CA -0.148 62.997 63.100 0.075 0.000 0.773 23 P CB 1.173 32.895 31.700 0.036 0.000 0.879 24 A N 5.306 128.210 122.820 0.139 0.000 2.401 24 A HA 0.750 5.070 4.320 -0.000 0.000 0.310 24 A C -2.771 174.856 177.584 0.072 0.000 1.075 24 A CA -2.279 49.820 52.037 0.105 0.000 0.746 24 A CB 0.728 19.828 19.000 0.166 0.000 1.277 24 A HN 0.279 nan 8.150 nan 0.000 0.425 25 P HA 0.050 nan 4.420 nan 0.000 0.266 25 P C 0.967 178.268 177.300 0.001 0.000 1.195 25 P CA 0.442 63.503 63.100 -0.066 0.000 0.768 25 P CB 0.877 32.465 31.700 -0.186 0.000 0.838 26 S N 1.693 117.379 115.700 -0.024 0.000 2.428 26 S HA -0.126 4.344 4.470 -0.000 0.000 0.230 26 S C 1.118 175.695 174.600 -0.039 0.000 1.014 26 S CA 0.837 59.010 58.200 -0.045 0.000 0.957 26 S CB -0.777 62.353 63.200 -0.117 0.000 0.784 26 S HN 0.572 nan 8.310 nan 0.000 0.499 27 N N 2.222 120.870 118.700 -0.086 0.000 2.320 27 N HA 0.121 4.861 4.740 -0.000 0.000 0.237 27 N C 0.226 175.604 175.510 -0.220 0.000 1.129 27 N CA -0.528 52.454 53.050 -0.113 0.000 0.854 27 N CB -0.576 37.848 38.487 -0.105 0.000 1.083 27 N HN 0.742 nan 8.380 nan 0.000 0.504 28 I N -0.674 119.723 120.570 -0.288 0.000 2.496 28 I HA 0.287 4.457 4.170 -0.000 0.000 0.285 28 I C 0.655 176.669 176.117 -0.171 0.000 1.080 28 I CA -0.835 60.097 61.300 -0.613 0.000 1.404 28 I CB 0.931 38.320 38.000 -1.019 0.000 1.403 28 I HN 0.019 nan 8.210 nan 0.000 0.539 29 S N 4.740 120.415 115.700 -0.043 0.000 2.598 29 S HA 0.489 4.959 4.470 -0.000 0.000 0.267 29 S C 1.365 176.095 174.600 0.218 0.000 1.189 29 S CA -0.195 58.103 58.200 0.163 0.000 1.010 29 S CB 0.969 64.323 63.200 0.257 0.000 1.084 29 S HN 0.878 nan 8.310 nan 0.000 0.541 30 A N -0.869 121.969 122.820 0.030 0.000 2.121 30 A HA 0.074 4.394 4.320 -0.000 0.000 0.218 30 A C 1.555 179.055 177.584 -0.140 0.000 1.154 30 A CA 0.531 52.486 52.037 -0.138 0.000 0.679 30 A CB -1.151 17.668 19.000 -0.302 0.000 0.795 30 A HN 0.859 nan 8.150 nan 0.000 0.458 31 W N -1.705 119.802 121.300 0.346 0.000 2.699 31 W HA -0.004 4.656 4.660 -0.000 0.000 0.249 31 W C 1.544 178.172 176.519 0.181 0.000 1.280 31 W CA -0.392 57.166 57.345 0.356 0.000 1.345 31 W CB -0.048 29.539 29.460 0.212 0.000 1.128 31 W HN 0.457 nan 8.180 nan 0.000 0.642 32 W N 0.109 121.523 121.300 0.190 0.000 3.316 32 W HA 0.053 4.713 4.660 -0.000 0.000 0.327 32 W C 0.763 177.309 176.519 0.044 0.000 1.232 32 W CA 0.074 57.492 57.345 0.123 0.000 1.805 32 W CB -0.362 29.102 29.460 0.005 0.000 1.090 32 W HN -0.040 nan 8.180 nan 0.000 0.654 33 N N 0.085 118.791 118.700 0.009 0.000 2.333 33 N HA -0.067 4.673 4.740 -0.000 0.000 0.178 33 N C 1.257 176.598 175.510 -0.282 0.000 1.018 33 N CA 0.986 53.920 53.050 -0.193 0.000 0.882 33 N CB -0.652 37.588 38.487 -0.412 0.000 0.984 33 N HN -0.095 nan 8.380 nan 0.000 0.434 34 F N 0.534 120.555 119.950 0.118 0.000 2.307 34 F HA 0.024 4.551 4.527 -0.000 0.000 0.301 34 F C 2.365 178.120 175.800 -0.074 0.000 1.076 34 F CA 0.841 58.864 58.000 0.038 0.000 1.383 34 F CB -0.993 38.071 39.000 0.107 0.000 1.055 34 F HN 0.060 nan 8.300 nan 0.000 0.526 35 G N -0.016 108.860 108.800 0.127 0.000 2.453 35 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.215 35 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.215 35 G C 1.827 176.719 174.900 -0.013 0.000 1.201 35 G CA 1.216 46.314 45.100 -0.003 0.000 0.784 35 G HN 0.442 nan 8.290 nan 0.000 0.545 36 S N 0.530 116.260 115.700 0.049 0.000 2.402 36 S HA 0.058 4.528 4.470 -0.000 0.000 0.229 36 S C 2.350 176.945 174.600 -0.008 0.000 1.021 36 S CA 0.955 59.180 58.200 0.042 0.000 0.974 36 S CB -0.332 62.936 63.200 0.113 0.000 0.800 36 S HN 0.285 nan 8.310 nan 0.000 0.484 37 L N 0.559 121.768 121.223 -0.023 0.000 2.056 37 L HA -0.001 4.339 4.340 -0.000 0.000 0.207 37 L C 2.631 179.437 176.870 -0.106 0.000 1.078 37 L CA 1.047 55.884 54.840 -0.005 0.000 0.749 37 L CB -0.657 41.410 42.059 0.013 0.000 0.901 37 L HN 0.309 nan 8.230 nan 0.000 0.433 38 L N -0.214 120.897 121.223 -0.187 0.000 2.042 38 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 38 L C 2.890 179.541 176.870 -0.366 0.000 1.076 38 L CA 1.297 55.919 54.840 -0.363 0.000 0.749 38 L CB -0.684 41.194 42.059 -0.303 0.000 0.893 38 L HN 0.246 nan 8.230 nan 0.000 0.432 39 A N -0.593 122.114 122.820 -0.188 0.000 1.933 39 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 39 A C 2.291 179.787 177.584 -0.146 0.000 1.175 39 A CA 1.783 53.741 52.037 -0.132 0.000 0.628 39 A CB -0.751 18.215 19.000 -0.057 0.000 0.814 39 A HN 0.224 nan 8.150 nan 0.000 0.444 40 V N -1.111 118.728 119.914 -0.125 0.000 2.548 40 V HA -0.262 3.858 4.120 -0.000 0.000 0.249 40 V C 2.582 178.578 176.094 -0.164 0.000 1.055 40 V CA 1.757 63.999 62.300 -0.097 0.000 1.065 40 V CB -0.982 30.822 31.823 -0.031 0.000 0.681 40 V HN 0.715 nan 8.190 nan 0.000 0.462 41 C N -0.484 118.636 119.300 -0.300 0.000 2.432 41 C HA -0.134 4.326 4.460 -0.000 0.000 0.277 41 C C 2.640 177.378 174.990 -0.421 0.000 1.249 41 C CA 0.997 59.748 59.018 -0.445 0.000 1.725 41 C CB -0.995 26.160 27.740 -0.974 0.000 2.028 41 C HN 0.581 nan 8.230 nan 0.000 0.477 42 L N 0.655 121.591 121.223 -0.478 0.000 1.990 42 L HA -0.192 4.148 4.340 -0.000 0.000 0.213 42 L C 2.410 179.214 176.870 -0.109 0.000 1.072 42 L CA 2.099 56.847 54.840 -0.153 0.000 0.755 42 L CB -0.704 41.305 42.059 -0.084 0.000 0.889 42 L HN 0.319 nan 8.230 nan 0.000 0.432 43 M N -1.896 117.639 119.600 -0.110 0.000 2.229 43 M HA -0.183 4.297 4.480 -0.000 0.000 0.264 43 M C 2.030 178.297 176.300 -0.056 0.000 1.063 43 M CA 1.972 57.229 55.300 -0.072 0.000 1.114 43 M CB -0.489 32.080 32.600 -0.052 0.000 1.387 43 M HN 0.271 nan 8.290 nan 0.000 0.420 44 T N -0.217 114.300 114.554 -0.061 0.000 2.777 44 T HA -0.124 4.226 4.350 -0.000 0.000 0.266 44 T C 1.899 176.611 174.700 0.019 0.000 1.040 44 T CA 0.990 63.077 62.100 -0.021 0.000 1.141 44 T CB -0.070 68.785 68.868 -0.022 0.000 0.868 44 T HN 0.314 nan 8.240 nan 0.000 0.444 45 Q N 0.522 120.326 119.800 0.006 0.000 2.084 45 Q HA 0.015 4.355 4.340 -0.000 0.000 0.202 45 Q C 2.412 178.469 176.000 0.094 0.000 0.978 45 Q CA 1.199 57.046 55.803 0.072 0.000 0.844 45 Q CB -0.575 28.189 28.738 0.044 0.000 0.898 45 Q HN 0.544 nan 8.270 nan 0.000 0.426 46 I N 0.289 120.831 120.570 -0.047 0.000 2.163 46 I HA -0.299 3.871 4.170 -0.000 0.000 0.243 46 I C 2.286 178.357 176.117 -0.076 0.000 1.085 46 I CA 0.693 61.905 61.300 -0.147 0.000 1.347 46 I CB -0.296 37.567 38.000 -0.227 0.000 1.044 46 I HN 0.158 nan 8.210 nan 0.000 0.408 47 L N 0.643 121.850 121.223 -0.027 0.000 1.989 47 L HA -0.229 4.111 4.340 -0.000 0.000 0.211 47 L C 2.770 179.635 176.870 -0.009 0.000 1.071 47 L CA 2.664 57.498 54.840 -0.010 0.000 0.749 47 L CB -1.022 41.034 42.059 -0.005 0.000 0.890 47 L HN 0.450 nan 8.230 nan 0.000 0.431 48 T N -3.831 110.742 114.554 0.031 0.000 2.867 48 T HA -0.035 4.315 4.350 -0.000 0.000 0.268 48 T C 1.958 176.587 174.700 -0.118 0.000 1.057 48 T CA 0.768 62.885 62.100 0.028 0.000 1.136 48 T CB -1.381 67.584 68.868 0.161 0.000 0.874 48 T HN 0.393 nan 8.240 nan 0.000 0.466 49 G N 1.772 110.472 108.800 -0.167 0.000 2.421 49 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.216 49 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.216 49 G C 1.512 176.243 174.900 -0.282 0.000 1.171 49 G CA 0.758 45.589 45.100 -0.449 0.000 0.775 49 G HN 0.508 nan 8.290 nan 0.000 0.543 50 L N -0.027 121.079 121.223 -0.195 0.000 2.046 50 L HA -0.026 4.314 4.340 -0.000 0.000 0.208 50 L C 2.930 179.794 176.870 -0.009 0.000 1.077 50 L CA 0.595 55.369 54.840 -0.110 0.000 0.747 50 L CB -0.396 41.646 42.059 -0.027 0.000 0.896 50 L HN 0.179 nan 8.230 nan 0.000 0.432 51 L N -0.652 120.566 121.223 -0.007 0.000 2.042 51 L HA -0.264 4.076 4.340 -0.000 0.000 0.210 51 L C 2.480 179.420 176.870 0.118 0.000 1.076 51 L CA 1.329 56.203 54.840 0.058 0.000 0.749 51 L CB -0.471 41.607 42.059 0.031 0.000 0.893 51 L HN 0.301 nan 8.230 nan 0.000 0.432 52 L N -0.720 120.512 121.223 0.016 0.000 2.109 52 L HA -0.118 4.222 4.340 -0.000 0.000 0.207 52 L C 2.857 179.814 176.870 0.145 0.000 1.086 52 L CA 0.904 55.772 54.840 0.046 0.000 0.760 52 L CB -0.712 41.272 42.059 -0.125 0.000 0.910 52 L HN 0.217 nan 8.230 nan 0.000 0.437 53 A N -0.166 122.726 122.820 0.120 0.000 2.024 53 A HA -0.215 4.105 4.320 -0.000 0.000 0.220 53 A C 2.188 179.948 177.584 0.294 0.000 1.164 53 A CA 1.559 53.781 52.037 0.309 0.000 0.643 53 A CB -0.516 18.677 19.000 0.321 0.000 0.806 53 A HN 0.386 nan 8.150 nan 0.000 0.451 54 M N -1.384 118.313 119.600 0.161 0.000 2.686 54 M HA -0.051 4.429 4.480 -0.000 0.000 0.246 54 M C 0.656 176.798 176.300 -0.263 0.000 1.096 54 M CA 0.957 56.241 55.300 -0.026 0.000 1.076 54 M CB -0.050 32.483 32.600 -0.112 0.000 1.504 54 M HN 0.583 nan 8.290 nan 0.000 0.524 55 H N -3.506 115.653 119.070 0.148 0.000 3.398 55 H HA 0.173 4.729 4.556 -0.000 0.000 0.260 55 H C -0.764 174.655 175.328 0.152 0.000 1.189 55 H CA -0.408 55.729 56.048 0.149 0.000 1.145 55 H CB 0.517 30.377 29.762 0.163 0.000 1.599 55 H HN 0.168 nan 8.280 nan 0.000 0.615 56 Y N 1.309 121.656 120.300 0.077 0.000 2.335 56 Y HA 0.492 5.042 4.550 -0.000 0.000 0.323 56 Y C -0.307 175.501 175.900 -0.152 0.000 1.224 56 Y CA -0.388 57.678 58.100 -0.057 0.000 1.241 56 Y CB 1.292 39.665 38.460 -0.145 0.000 1.235 56 Y HN -0.112 nan 8.280 nan 0.000 0.492 57 T N 4.979 118.822 114.554 -1.185 0.000 2.890 57 T HA 0.540 4.890 4.350 -0.000 0.000 0.295 57 T C -0.921 173.016 174.700 -1.272 0.000 0.993 57 T CA -0.496 61.050 62.100 -0.923 0.000 0.979 57 T CB 0.643 69.224 68.868 -0.477 0.000 0.967 57 T HN 0.774 nan 8.240 nan 0.000 0.441 58 A N 3.613 125.872 122.820 -0.935 0.000 2.922 58 A HA 0.565 4.885 4.320 -0.000 0.000 0.298 58 A C -0.102 177.253 177.584 -0.382 0.000 1.588 58 A CA -0.175 51.511 52.037 -0.586 0.000 1.288 58 A CB -0.504 18.335 19.000 -0.268 0.000 1.130 58 A HN 0.794 nan 8.150 nan 0.000 0.557 59 D N 0.340 120.488 120.400 -0.420 0.000 2.977 59 D HA 0.297 4.936 4.640 -0.000 0.000 0.220 59 D C 1.258 177.314 176.300 -0.407 0.000 1.267 59 D CA 0.293 54.086 54.000 -0.345 0.000 0.884 59 D CB 1.354 41.999 40.800 -0.259 0.000 1.667 59 D HN 0.220 nan 8.370 nan 0.000 0.536 60 T N -0.494 113.772 114.554 -0.480 0.000 2.946 60 T HA -0.179 4.171 4.350 -0.000 0.000 0.271 60 T C 1.588 176.151 174.700 -0.228 0.000 1.104 60 T CA 1.509 63.266 62.100 -0.571 0.000 1.114 60 T CB -0.270 68.337 68.868 -0.434 0.000 0.867 60 T HN 0.284 nan 8.240 nan 0.000 0.513 61 S N 0.146 115.746 115.700 -0.167 0.000 2.548 61 S HA 0.328 4.798 4.470 -0.000 0.000 0.215 61 S C 1.524 176.083 174.600 -0.069 0.000 0.976 61 S CA -0.331 57.819 58.200 -0.082 0.000 0.908 61 S CB -0.289 62.864 63.200 -0.077 0.000 0.781 61 S HN 0.560 nan 8.310 nan 0.000 0.519 62 L N -0.237 120.911 121.223 -0.124 0.000 2.993 62 L HA 0.484 4.824 4.340 -0.000 0.000 0.264 62 L C 2.529 179.325 176.870 -0.124 0.000 1.154 62 L CA 0.477 55.248 54.840 -0.115 0.000 0.972 62 L CB -0.349 41.606 42.059 -0.174 0.000 1.373 62 L HN 0.294 nan 8.230 nan 0.000 0.564 63 A N 1.211 123.933 122.820 -0.162 0.000 1.842 63 A HA -0.306 4.013 4.320 -0.000 0.000 0.217 63 A C 2.060 179.730 177.584 0.144 0.000 1.206 63 A CA 2.116 54.101 52.037 -0.088 0.000 0.630 63 A CB -1.040 17.944 19.000 -0.026 0.000 0.839 63 A HN 0.357 nan 8.150 nan 0.000 0.447 64 F N 1.795 121.803 119.950 0.096 0.000 2.087 64 F HA -0.282 4.245 4.527 -0.000 0.000 0.299 64 F C 2.829 178.678 175.800 0.083 0.000 1.100 64 F CA 2.581 60.650 58.000 0.114 0.000 1.226 64 F CB -0.180 38.897 39.000 0.128 0.000 0.983 64 F HN 0.339 nan 8.300 nan 0.000 0.479 65 S N -0.788 115.084 115.700 0.287 0.000 2.406 65 S HA -0.151 4.319 4.470 -0.000 0.000 0.228 65 S C 2.134 176.790 174.600 0.093 0.000 1.020 65 S CA 0.823 59.132 58.200 0.181 0.000 0.965 65 S CB -1.070 62.231 63.200 0.169 0.000 0.798 65 S HN 0.529 nan 8.310 nan 0.000 0.488 66 S N 1.442 117.173 115.700 0.051 0.000 2.423 66 S HA 0.006 4.476 4.470 -0.000 0.000 0.231 66 S C 1.759 176.446 174.600 0.144 0.000 1.014 66 S CA 0.850 59.092 58.200 0.070 0.000 0.965 66 S CB -0.844 62.315 63.200 -0.069 0.000 0.785 66 S HN 0.365 nan 8.310 nan 0.000 0.495 67 V N 2.053 122.017 119.914 0.084 0.000 2.453 67 V HA 0.017 4.136 4.120 -0.000 0.000 0.247 67 V C 3.090 179.162 176.094 -0.037 0.000 1.048 67 V CA 1.444 63.760 62.300 0.026 0.000 1.049 67 V CB -1.291 30.490 31.823 -0.070 0.000 0.672 67 V HN 0.661 nan 8.190 nan 0.000 0.457 68 A N -0.587 122.190 122.820 -0.072 0.000 1.897 68 A HA -0.249 4.071 4.320 -0.000 0.000 0.215 68 A C 2.249 179.852 177.584 0.032 0.000 1.181 68 A CA 1.698 53.710 52.037 -0.041 0.000 0.620 68 A CB -0.873 18.115 19.000 -0.021 0.000 0.821 68 A HN 0.699 nan 8.150 nan 0.000 0.443 69 H N 0.052 119.122 119.070 0.001 0.000 2.352 69 H HA -0.122 4.434 4.556 -0.000 0.000 0.299 69 H C 1.907 177.232 175.328 -0.005 0.000 1.097 69 H CA 2.070 58.124 56.048 0.010 0.000 1.311 69 H CB -0.239 29.535 29.762 0.020 0.000 1.377 69 H HN 0.396 nan 8.280 nan 0.000 0.504 70 T N 0.336 114.832 114.554 -0.096 0.000 2.652 70 T HA -0.165 4.185 4.350 -0.000 0.000 0.267 70 T C 2.392 176.994 174.700 -0.162 0.000 1.039 70 T CA 1.610 63.600 62.100 -0.183 0.000 1.153 70 T CB -0.657 68.194 68.868 -0.029 0.000 0.863 70 T HN 0.510 nan 8.240 nan 0.000 0.428 71 C N 0.932 120.202 119.300 -0.050 0.000 2.448 71 C HA 0.120 4.580 4.460 -0.000 0.000 0.280 71 C C 2.714 177.733 174.990 0.049 0.000 1.398 71 C CA 0.233 59.282 59.018 0.051 0.000 1.774 71 C CB -1.018 26.774 27.740 0.086 0.000 1.888 71 C HN 0.494 nan 8.230 nan 0.000 0.519 72 R N 0.180 120.659 120.500 -0.035 0.000 2.225 72 R HA 0.104 4.444 4.340 -0.000 0.000 0.194 72 R C 1.403 177.650 176.300 -0.088 0.000 0.957 72 R CA 0.540 56.618 56.100 -0.037 0.000 1.042 72 R CB 0.023 30.315 30.300 -0.013 0.000 1.004 72 R HN 0.531 nan 8.270 nan 0.000 0.509 73 N N -0.291 118.281 118.700 -0.212 0.000 2.460 73 N HA 0.055 4.795 4.740 -0.000 0.000 0.193 73 N C 0.084 175.446 175.510 -0.247 0.000 1.080 73 N CA 0.216 53.127 53.050 -0.231 0.000 0.869 73 N CB 0.711 39.026 38.487 -0.287 0.000 1.201 73 N HN -0.147 nan 8.380 nan 0.000 0.457 74 V N 4.059 123.759 119.914 -0.357 0.000 2.585 74 V HA 0.001 4.121 4.120 -0.000 0.000 0.296 74 V C 0.458 176.427 176.094 -0.208 0.000 1.035 74 V CA -0.284 61.823 62.300 -0.320 0.000 1.084 74 V CB 0.693 32.185 31.823 -0.553 0.000 0.953 74 V HN 0.179 nan 8.190 nan 0.000 0.483 75 Q N 4.688 124.395 119.800 -0.156 0.000 2.262 75 Q HA -0.015 4.325 4.340 -0.000 0.000 0.298 75 Q C 0.306 176.203 176.000 -0.172 0.000 1.083 75 Q CA 0.453 56.140 55.803 -0.192 0.000 0.962 75 Q CB -0.353 28.351 28.738 -0.056 0.000 1.104 75 Q HN 0.795 nan 8.270 nan 0.000 0.376 76 Y N -0.106 120.122 120.300 -0.121 0.000 4.538 76 Y HA -0.343 4.207 4.550 -0.000 0.000 0.225 76 Y C 1.585 177.197 175.900 -0.479 0.000 1.074 76 Y CA 0.536 58.397 58.100 -0.398 0.000 1.942 76 Y CB -1.764 36.497 38.460 -0.332 0.000 1.618 76 Y HN 0.813 nan 8.280 nan 0.000 0.642 77 G N 0.729 109.396 108.800 -0.222 0.000 2.440 77 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.218 77 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.218 77 G C 1.335 176.147 174.900 -0.147 0.000 1.154 77 G CA 1.047 46.034 45.100 -0.189 0.000 0.767 77 G HN 0.798 nan 8.290 nan 0.000 0.552 78 W N 0.733 122.003 121.300 -0.050 0.000 2.363 78 W HA -0.014 4.646 4.660 -0.000 0.000 0.296 78 W C 1.790 178.320 176.519 0.020 0.000 1.212 78 W CA 0.826 58.162 57.345 -0.016 0.000 1.260 78 W CB -1.242 28.205 29.460 -0.022 0.000 1.131 78 W HN 0.197 nan 8.180 nan 0.000 0.530 79 L N 1.927 122.404 121.223 -1.244 0.000 2.017 79 L HA -0.101 4.238 4.340 -0.000 0.000 0.208 79 L C 2.544 179.174 176.870 -0.401 0.000 1.073 79 L CA 1.935 56.123 54.840 -1.086 0.000 0.745 79 L CB -1.102 40.206 42.059 -1.251 0.000 0.894 79 L HN -0.079 nan 8.230 nan 0.000 0.432 80 I N -0.709 119.677 120.570 -0.306 0.000 2.286 80 I HA -0.276 3.894 4.170 -0.000 0.000 0.248 80 I C 2.743 178.846 176.117 -0.024 0.000 1.115 80 I CA 1.186 62.407 61.300 -0.132 0.000 1.392 80 I CB -0.408 37.527 38.000 -0.109 0.000 1.065 80 I HN 0.316 nan 8.210 nan 0.000 0.418 81 R N 1.123 121.614 120.500 -0.015 0.000 2.075 81 R HA -0.130 4.210 4.340 -0.000 0.000 0.232 81 R C 1.940 178.322 176.300 0.136 0.000 1.126 81 R CA 1.586 57.729 56.100 0.071 0.000 0.963 81 R CB -0.285 30.054 30.300 0.064 0.000 0.858 81 R HN 0.504 nan 8.270 nan 0.000 0.435 82 N N 0.321 119.094 118.700 0.122 0.000 2.084 82 N HA -0.160 4.580 4.740 -0.000 0.000 0.190 82 N C 1.977 177.596 175.510 0.182 0.000 1.030 82 N CA 1.204 54.355 53.050 0.168 0.000 0.849 82 N CB -0.124 38.467 38.487 0.173 0.000 1.012 82 N HN 0.150 nan 8.380 nan 0.000 0.423 83 L N 0.029 121.313 121.223 0.102 0.000 2.079 83 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 83 L C 2.416 179.469 176.870 0.305 0.000 1.081 83 L CA 1.232 56.169 54.840 0.162 0.000 0.752 83 L CB -0.512 41.554 42.059 0.011 0.000 0.896 83 L HN 0.306 nan 8.230 nan 0.000 0.433 84 H N -0.295 118.860 119.070 0.142 0.000 2.333 84 H HA -0.040 4.516 4.556 -0.000 0.000 0.302 84 H C 2.169 177.605 175.328 0.180 0.000 1.075 84 H CA 1.399 57.530 56.048 0.139 0.000 1.348 84 H CB 0.096 29.908 29.762 0.083 0.000 1.393 84 H HN 0.250 nan 8.280 nan 0.000 0.509 85 A N 0.372 123.336 122.820 0.240 0.000 1.877 85 A HA -0.219 4.100 4.320 -0.000 0.000 0.216 85 A C 2.140 179.870 177.584 0.244 0.000 1.186 85 A CA 2.046 54.214 52.037 0.219 0.000 0.620 85 A CB -0.696 18.442 19.000 0.231 0.000 0.822 85 A HN 0.652 nan 8.150 nan 0.000 0.443 86 N N -0.477 118.408 118.700 0.309 0.000 2.354 86 N HA 0.028 4.768 4.740 -0.000 0.000 0.179 86 N C 1.721 177.364 175.510 0.222 0.000 1.021 86 N CA 0.747 54.020 53.050 0.372 0.000 0.887 86 N CB -0.217 38.578 38.487 0.514 0.000 0.974 86 N HN 0.480 nan 8.380 nan 0.000 0.437 87 G N 0.667 109.558 108.800 0.151 0.000 2.422 87 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.218 87 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.218 87 G C 1.582 176.480 174.900 -0.004 0.000 1.146 87 G CA 0.827 45.840 45.100 -0.145 0.000 0.769 87 G HN 0.367 nan 8.290 nan 0.000 0.547 88 A N 0.677 123.527 122.820 0.050 0.000 1.908 88 A HA -0.012 4.308 4.320 -0.000 0.000 0.218 88 A C 2.693 180.393 177.584 0.193 0.000 1.181 88 A CA 2.288 54.374 52.037 0.082 0.000 0.627 88 A CB -0.646 18.402 19.000 0.080 0.000 0.818 88 A HN 0.311 nan 8.150 nan 0.000 0.445 89 S N -1.585 114.310 115.700 0.324 0.000 2.368 89 S HA -0.089 4.381 4.470 -0.000 0.000 0.224 89 S C 1.621 176.506 174.600 0.475 0.000 1.029 89 S CA 1.282 59.821 58.200 0.566 0.000 0.988 89 S CB -0.450 63.197 63.200 0.746 0.000 0.838 89 S HN 0.618 nan 8.310 nan 0.000 0.462 90 F N 1.139 121.118 119.950 0.048 0.000 2.216 90 F HA -0.079 4.448 4.527 -0.000 0.000 0.300 90 F C 1.777 177.554 175.800 -0.038 0.000 1.085 90 F CA 0.962 58.905 58.000 -0.094 0.000 1.326 90 F CB -0.293 38.390 39.000 -0.528 0.000 1.027 90 F HN 0.170 nan 8.300 nan 0.000 0.497 91 F N 0.023 119.925 119.950 -0.081 0.000 2.075 91 F HA -0.183 4.344 4.527 -0.000 0.000 0.297 91 F C 2.024 177.512 175.800 -0.520 0.000 1.113 91 F CA 1.602 59.406 58.000 -0.326 0.000 1.218 91 F CB -1.157 37.579 39.000 -0.440 0.000 0.984 91 F HN -0.038 nan 8.300 nan 0.000 0.472 92 F N -0.233 119.607 119.950 -0.184 0.000 2.234 92 F HA -0.143 4.384 4.527 -0.000 0.000 0.299 92 F C 2.394 177.926 175.800 -0.446 0.000 1.087 92 F CA 1.005 58.651 58.000 -0.589 0.000 1.340 92 F CB -0.619 37.847 39.000 -0.890 0.000 1.031 92 F HN -0.098 nan 8.300 nan 0.000 0.500 93 I N -1.037 119.649 120.570 0.195 0.000 2.179 93 I HA -0.353 3.817 4.170 -0.000 0.000 0.242 93 I C 2.321 178.397 176.117 -0.069 0.000 1.088 93 I CA 1.082 62.511 61.300 0.215 0.000 1.357 93 I CB -0.631 37.436 38.000 0.112 0.000 1.051 93 I HN 0.213 nan 8.210 nan 0.000 0.409 94 C N 0.324 119.484 119.300 -0.234 0.000 2.440 94 C HA -0.132 4.328 4.460 -0.000 0.000 0.278 94 C C 2.739 177.635 174.990 -0.156 0.000 1.295 94 C CA 0.453 59.329 59.018 -0.237 0.000 1.738 94 C CB -0.734 26.840 27.740 -0.277 0.000 1.987 94 C HN 0.482 nan 8.230 nan 0.000 0.492 95 I N -0.105 120.345 120.570 -0.201 0.000 2.353 95 I HA -0.132 4.038 4.170 -0.000 0.000 0.248 95 I C 2.036 178.154 176.117 0.001 0.000 1.119 95 I CA 1.500 62.707 61.300 -0.155 0.000 1.417 95 I CB -0.137 37.668 38.000 -0.325 0.000 1.078 95 I HN 0.169 nan 8.210 nan 0.000 0.421 96 F N 0.766 120.735 119.950 0.031 0.000 2.146 96 F HA -0.164 4.363 4.527 -0.000 0.000 0.298 96 F C 2.251 178.030 175.800 -0.034 0.000 1.096 96 F CA 1.207 59.218 58.000 0.017 0.000 1.275 96 F CB -1.151 37.893 39.000 0.074 0.000 1.008 96 F HN 0.002 nan 8.300 nan 0.000 0.480 97 L N -1.124 120.137 121.223 0.063 0.000 2.093 97 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 97 L C 2.476 179.330 176.870 -0.028 0.000 1.085 97 L CA 1.472 56.245 54.840 -0.112 0.000 0.755 97 L CB -0.900 40.783 42.059 -0.626 0.000 0.904 97 L HN 0.168 nan 8.230 nan 0.000 0.435 98 H N 0.545 119.564 119.070 -0.086 0.000 2.321 98 H HA -0.145 4.411 4.556 -0.000 0.000 0.300 98 H C 2.183 177.544 175.328 0.055 0.000 1.087 98 H CA 1.866 57.945 56.048 0.052 0.000 1.319 98 H CB 0.012 29.814 29.762 0.068 0.000 1.379 98 H HN 0.167 nan 8.280 nan 0.000 0.501 99 I N -0.293 120.347 120.570 0.116 0.000 2.202 99 I HA -0.174 3.996 4.170 -0.000 0.000 0.242 99 I C 2.773 178.970 176.117 0.133 0.000 1.091 99 I CA 1.152 62.498 61.300 0.077 0.000 1.368 99 I CB -0.634 37.417 38.000 0.085 0.000 1.058 99 I HN 0.457 nan 8.210 nan 0.000 0.410 100 G N 1.007 109.863 108.800 0.093 0.000 2.491 100 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.218 100 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.218 100 G C 1.806 176.726 174.900 0.033 0.000 1.180 100 G CA 0.688 45.846 45.100 0.097 0.000 0.774 100 G HN 0.177 nan 8.290 nan 0.000 0.562 101 R N 1.295 121.751 120.500 -0.074 0.000 2.094 101 R HA -0.095 4.245 4.340 -0.000 0.000 0.239 101 R C 2.715 179.015 176.300 0.000 0.000 1.137 101 R CA 2.306 58.347 56.100 -0.098 0.000 0.943 101 R CB -1.455 28.783 30.300 -0.103 0.000 0.850 101 R HN 0.292 nan 8.270 nan 0.000 0.433 102 G N 1.619 110.420 108.800 0.001 0.000 2.476 102 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.218 102 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.218 102 G C 1.551 176.528 174.900 0.128 0.000 1.164 102 G CA 0.941 46.112 45.100 0.118 0.000 0.768 102 G HN 0.397 nan 8.290 nan 0.000 0.560 103 L N -0.846 120.510 121.223 0.221 0.000 2.017 103 L HA 0.019 4.359 4.340 -0.000 0.000 0.208 103 L C 2.506 179.368 176.870 -0.014 0.000 1.073 103 L CA 1.836 56.781 54.840 0.176 0.000 0.745 103 L CB -0.814 41.375 42.059 0.216 0.000 0.894 103 L HN 0.298 nan 8.230 nan 0.000 0.432 104 Y N -0.575 119.521 120.300 -0.340 0.000 2.097 104 Y HA -0.295 4.255 4.550 -0.000 0.000 0.282 104 Y C 1.782 177.241 175.900 -0.735 0.000 1.152 104 Y CA 2.151 59.752 58.100 -0.832 0.000 1.136 104 Y CB -0.405 37.236 38.460 -1.365 0.000 0.975 104 Y HN 0.305 nan 8.280 nan 0.000 0.498 105 Y N -0.156 120.030 120.300 -0.189 0.000 2.471 105 Y HA 0.246 4.796 4.550 -0.000 0.000 0.286 105 Y C 1.692 177.360 175.900 -0.386 0.000 1.188 105 Y CA 0.221 58.203 58.100 -0.198 0.000 1.286 105 Y CB -0.114 38.375 38.460 0.049 0.000 1.072 105 Y HN 0.240 nan 8.280 nan 0.000 0.517 106 G N -0.151 108.328 108.800 -0.535 0.000 2.249 106 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.273 106 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.273 106 G C 1.095 175.312 174.900 -1.139 0.000 1.036 106 G CA 0.671 45.032 45.100 -1.231 0.000 0.824 106 G HN 0.413 nan 8.290 nan 0.000 0.504 107 S N -0.640 114.660 115.700 -0.667 0.000 2.423 107 S HA -0.099 4.371 4.470 -0.000 0.000 0.231 107 S C 1.962 176.300 174.600 -0.437 0.000 1.014 107 S CA 1.721 59.662 58.200 -0.430 0.000 0.965 107 S CB -0.381 62.764 63.200 -0.091 0.000 0.785 107 S HN 0.981 nan 8.310 nan 0.000 0.495 108 Y N 1.080 121.095 120.300 -0.475 0.000 2.556 108 Y HA 0.077 4.627 4.550 -0.000 0.000 0.290 108 Y C 1.497 177.070 175.900 -0.544 0.000 1.149 108 Y CA 0.165 57.801 58.100 -0.773 0.000 1.329 108 Y CB -1.091 36.278 38.460 -1.819 0.000 0.975 108 Y HN 0.139 nan 8.280 nan 0.000 0.561 109 L N -0.608 120.240 121.223 -0.625 0.000 2.456 109 L HA -0.138 4.202 4.340 -0.000 0.000 0.224 109 L C 0.186 176.954 176.870 -0.169 0.000 1.148 109 L CA 0.590 55.177 54.840 -0.421 0.000 0.825 109 L CB -0.500 41.208 42.059 -0.585 0.000 0.937 109 L HN 0.248 nan 8.230 nan 0.000 0.450 110 Y N 0.807 121.041 120.300 -0.110 0.000 2.724 110 Y HA 0.106 4.656 4.550 -0.000 0.000 0.332 110 Y C 1.434 177.347 175.900 0.021 0.000 1.276 110 Y CA -1.015 57.070 58.100 -0.024 0.000 1.597 110 Y CB -0.429 38.040 38.460 0.016 0.000 1.584 110 Y HN 0.002 nan 8.280 nan 0.000 0.478 111 K N 0.711 121.186 120.400 0.125 0.000 2.089 111 K HA -0.261 4.059 4.320 -0.000 0.000 0.210 111 K C 1.268 177.913 176.600 0.074 0.000 1.048 111 K CA 2.225 58.563 56.287 0.085 0.000 0.926 111 K CB 0.214 32.719 32.500 0.008 0.000 0.714 111 K HN 0.495 nan 8.250 nan 0.000 0.448 112 E N -0.300 119.839 120.200 -0.102 0.000 2.107 112 E HA -0.081 4.269 4.350 -0.000 0.000 0.191 112 E C 1.970 178.396 176.600 -0.290 0.000 0.982 112 E CA 1.295 57.413 56.400 -0.470 0.000 0.809 112 E CB -0.153 28.777 29.700 -1.284 0.000 0.756 112 E HN 0.203 nan 8.360 nan 0.000 0.459 113 T N 0.569 115.108 114.554 -0.025 0.000 2.777 113 T HA -0.160 4.190 4.350 -0.000 0.000 0.266 113 T C 1.258 176.123 174.700 0.275 0.000 1.040 113 T CA 0.987 63.153 62.100 0.111 0.000 1.141 113 T CB -0.333 68.576 68.868 0.068 0.000 0.868 113 T HN 0.387 nan 8.240 nan 0.000 0.444 114 W N 2.676 124.037 121.300 0.102 0.000 2.354 114 W HA -0.179 4.481 4.660 -0.000 0.000 0.315 114 W C 1.798 178.383 176.519 0.111 0.000 1.206 114 W CA 1.167 58.582 57.345 0.116 0.000 1.290 114 W CB -0.517 28.990 29.460 0.077 0.000 1.152 114 W HN 0.210 nan 8.180 nan 0.000 0.489 115 N N 0.171 119.040 118.700 0.282 0.000 2.104 115 N HA -0.188 4.552 4.740 -0.000 0.000 0.190 115 N C 1.770 177.381 175.510 0.168 0.000 1.024 115 N CA 3.066 56.284 53.050 0.280 0.000 0.853 115 N CB -1.132 37.556 38.487 0.336 0.000 1.008 115 N HN 0.283 nan 8.380 nan 0.000 0.424 116 T N -2.336 112.298 114.554 0.134 0.000 2.867 116 T HA -0.019 4.331 4.350 -0.000 0.000 0.268 116 T C 2.066 176.761 174.700 -0.008 0.000 1.057 116 T CA 1.215 63.398 62.100 0.138 0.000 1.136 116 T CB -0.824 68.206 68.868 0.271 0.000 0.874 116 T HN 0.210 nan 8.240 nan 0.000 0.466 117 G N 1.343 110.120 108.800 -0.038 0.000 2.418 117 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.217 117 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.217 117 G C 1.621 176.310 174.900 -0.353 0.000 1.158 117 G CA 0.922 45.855 45.100 -0.279 0.000 0.771 117 G HN 0.489 nan 8.290 nan 0.000 0.545 118 V N 1.557 121.210 119.914 -0.435 0.000 2.407 118 V HA -0.128 3.992 4.120 -0.000 0.000 0.248 118 V C 2.775 178.727 176.094 -0.237 0.000 1.055 118 V CA 0.933 62.937 62.300 -0.494 0.000 1.049 118 V CB -0.335 30.921 31.823 -0.946 0.000 0.662 118 V HN 0.266 nan 8.190 nan 0.000 0.455 119 I N -0.298 120.231 120.570 -0.068 0.000 2.226 119 I HA -0.211 3.959 4.170 -0.000 0.000 0.245 119 I C 2.374 178.456 176.117 -0.058 0.000 1.100 119 I CA 1.687 63.002 61.300 0.026 0.000 1.374 119 I CB -1.029 37.024 38.000 0.087 0.000 1.057 119 I HN 0.289 nan 8.210 nan 0.000 0.413 120 L N -0.113 121.032 121.223 -0.131 0.000 2.042 120 L HA -0.248 4.092 4.340 -0.000 0.000 0.210 120 L C 2.586 179.341 176.870 -0.191 0.000 1.076 120 L CA 1.017 55.752 54.840 -0.175 0.000 0.749 120 L CB -0.591 41.310 42.059 -0.264 0.000 0.893 120 L HN 0.226 nan 8.230 nan 0.000 0.432 121 L N -0.309 120.801 121.223 -0.189 0.000 1.994 121 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 121 L C 2.323 179.143 176.870 -0.083 0.000 1.071 121 L CA 1.769 56.516 54.840 -0.154 0.000 0.745 121 L CB -0.470 41.524 42.059 -0.109 0.000 0.892 121 L HN 0.095 nan 8.230 nan 0.000 0.431 122 L N -0.992 120.202 121.223 -0.048 0.000 2.042 122 L HA -0.243 4.097 4.340 -0.000 0.000 0.210 122 L C 2.359 179.222 176.870 -0.012 0.000 1.076 122 L CA 1.933 56.778 54.840 0.008 0.000 0.749 122 L CB -1.119 40.968 42.059 0.046 0.000 0.893 122 L HN 0.324 nan 8.230 nan 0.000 0.432 123 T N 0.056 114.582 114.554 -0.047 0.000 2.777 123 T HA -0.169 4.181 4.350 -0.000 0.000 0.266 123 T C 1.809 176.438 174.700 -0.117 0.000 1.040 123 T CA 1.240 63.305 62.100 -0.058 0.000 1.141 123 T CB -0.252 68.579 68.868 -0.061 0.000 0.868 123 T HN 0.151 nan 8.240 nan 0.000 0.444 124 L N 0.630 121.721 121.223 -0.220 0.000 2.083 124 L HA 0.066 4.406 4.340 -0.000 0.000 0.209 124 L C 2.298 179.056 176.870 -0.187 0.000 1.083 124 L CA 1.710 56.314 54.840 -0.394 0.000 0.752 124 L CB -0.591 41.018 42.059 -0.750 0.000 0.899 124 L HN 0.217 nan 8.230 nan 0.000 0.433 125 M N -1.090 118.494 119.600 -0.026 0.000 2.117 125 M HA -0.161 4.319 4.480 -0.000 0.000 0.262 125 M C 2.234 178.573 176.300 0.064 0.000 1.065 125 M CA 1.805 57.176 55.300 0.117 0.000 1.114 125 M CB -0.304 32.370 32.600 0.123 0.000 1.361 125 M HN 0.456 nan 8.290 nan 0.000 0.408 126 A N -0.554 122.285 122.820 0.031 0.000 1.902 126 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 126 A C 2.098 179.731 177.584 0.082 0.000 1.181 126 A CA 2.236 54.308 52.037 0.058 0.000 0.623 126 A CB -1.179 17.841 19.000 0.034 0.000 0.818 126 A HN 0.471 nan 8.150 nan 0.000 0.443 127 T N 0.393 114.972 114.554 0.041 0.000 2.652 127 T HA -0.084 4.266 4.350 -0.000 0.000 0.267 127 T C 2.249 177.041 174.700 0.154 0.000 1.039 127 T CA 1.841 63.998 62.100 0.095 0.000 1.153 127 T CB -0.533 68.319 68.868 -0.027 0.000 0.863 127 T HN 0.616 nan 8.240 nan 0.000 0.428 128 A N 1.032 123.912 122.820 0.101 0.000 1.908 128 A HA -0.056 4.264 4.320 -0.000 0.000 0.218 128 A C 2.020 179.666 177.584 0.103 0.000 1.181 128 A CA 1.538 53.650 52.037 0.125 0.000 0.627 128 A CB -0.969 18.146 19.000 0.192 0.000 0.818 128 A HN 0.477 nan 8.150 nan 0.000 0.445 129 F N 1.430 121.340 119.950 -0.067 0.000 2.051 129 F HA -0.206 4.321 4.527 -0.000 0.000 0.296 129 F C 2.377 178.090 175.800 -0.145 0.000 1.122 129 F CA 2.462 60.387 58.000 -0.124 0.000 1.201 129 F CB -0.688 38.190 39.000 -0.203 0.000 0.978 129 F HN 0.132 nan 8.300 nan 0.000 0.472 130 V N -0.562 119.092 119.914 -0.434 0.000 2.594 130 V HA -0.041 4.079 4.120 -0.000 0.000 0.253 130 V C 2.381 178.235 176.094 -0.400 0.000 1.069 130 V CA 1.818 63.733 62.300 -0.640 0.000 1.082 130 V CB -2.037 29.503 31.823 -0.471 0.000 0.680 130 V HN 0.440 nan 8.190 nan 0.000 0.469 131 G N -1.165 107.333 108.800 -0.503 0.000 2.402 131 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.216 131 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.216 131 G C 1.494 176.178 174.900 -0.359 0.000 1.162 131 G CA 0.945 45.449 45.100 -0.993 0.000 0.777 131 G HN 0.595 nan 8.290 nan 0.000 0.539 132 Y N 1.230 121.366 120.300 -0.273 0.000 2.403 132 Y HA -0.046 4.504 4.550 -0.000 0.000 0.291 132 Y C 2.675 178.514 175.900 -0.101 0.000 1.143 132 Y CA 0.791 58.807 58.100 -0.140 0.000 1.257 132 Y CB 0.099 38.505 38.460 -0.091 0.000 0.984 132 Y HN 0.051 nan 8.280 nan 0.000 0.550 133 V N 0.002 119.838 119.914 -0.131 0.000 2.453 133 V HA -0.305 3.815 4.120 -0.000 0.000 0.247 133 V C 2.376 178.565 176.094 0.159 0.000 1.048 133 V CA 1.614 63.929 62.300 0.024 0.000 1.049 133 V CB -0.752 31.207 31.823 0.226 0.000 0.672 133 V HN 0.403 nan 8.190 nan 0.000 0.457 134 L N 0.810 122.059 121.223 0.043 0.000 2.064 134 L HA -0.180 4.160 4.340 -0.000 0.000 0.216 134 L C 0.205 177.159 176.870 0.140 0.000 1.077 134 L CA 1.985 56.853 54.840 0.048 0.000 0.766 134 L CB -2.288 39.608 42.059 -0.272 0.000 0.890 134 L HN 0.396 nan 8.230 nan 0.000 0.435 135 P HA -0.252 nan 4.420 nan 0.000 0.226 135 P C 0.423 177.918 177.300 0.326 0.000 1.153 135 P CA 0.822 63.965 63.100 0.072 0.000 0.777 135 P CB -0.129 31.491 31.700 -0.134 0.000 0.794 136 W N 0.323 121.637 121.300 0.023 0.000 5.563 136 W HA -0.139 4.521 4.660 -0.000 0.000 0.396 136 W C -0.085 176.531 176.519 0.162 0.000 1.519 136 W CA 0.150 57.551 57.345 0.092 0.000 0.953 136 W CB -1.407 28.120 29.460 0.112 0.000 2.691 136 W HN -0.043 nan 8.180 nan 0.000 1.444 137 G N 0.617 109.487 108.800 0.116 0.000 2.532 137 G HA2 0.214 4.174 3.960 -0.000 0.000 0.291 137 G HA3 0.214 4.174 3.960 -0.000 0.000 0.291 137 G C 0.559 175.443 174.900 -0.027 0.000 1.349 137 G CA 0.012 45.178 45.100 0.112 0.000 1.038 137 G HN 0.197 nan 8.290 nan 0.000 0.518 138 Q N -1.223 118.616 119.800 0.066 0.000 2.084 138 Q HA -0.116 4.224 4.340 -0.000 0.000 0.202 138 Q C 2.506 178.695 176.000 0.316 0.000 0.978 138 Q CA 1.223 57.146 55.803 0.200 0.000 0.844 138 Q CB -0.278 28.591 28.738 0.218 0.000 0.898 138 Q HN 0.473 nan 8.270 nan 0.000 0.426 139 M N 0.203 119.943 119.600 0.233 0.000 2.175 139 M HA -0.068 4.412 4.480 -0.000 0.000 0.264 139 M C 2.087 178.538 176.300 0.252 0.000 1.063 139 M CA 1.267 56.735 55.300 0.280 0.000 1.119 139 M CB -0.380 32.404 32.600 0.306 0.000 1.377 139 M HN -0.024 nan 8.290 nan 0.000 0.415 140 S N -0.125 115.616 115.700 0.068 0.000 2.353 140 S HA -0.170 4.300 4.470 -0.000 0.000 0.222 140 S C 1.754 176.293 174.600 -0.102 0.000 1.035 140 S CA 1.668 59.832 58.200 -0.060 0.000 1.025 140 S CB -0.731 62.358 63.200 -0.184 0.000 0.902 140 S HN 0.578 nan 8.310 nan 0.000 0.440 141 F N 0.819 120.493 119.950 -0.459 0.000 2.051 141 F HA -0.113 4.414 4.527 -0.000 0.000 0.296 141 F C 1.896 177.371 175.800 -0.543 0.000 1.122 141 F CA 1.457 58.998 58.000 -0.765 0.000 1.201 141 F CB -0.524 37.799 39.000 -1.127 0.000 0.978 141 F HN 0.221 nan 8.300 nan 0.000 0.472 142 W N 0.425 121.743 121.300 0.029 0.000 2.388 142 W HA 0.011 4.671 4.660 -0.000 0.000 0.294 142 W C 2.680 179.196 176.519 -0.005 0.000 1.212 142 W CA 1.287 58.633 57.345 0.003 0.000 1.271 142 W CB -1.238 28.291 29.460 0.115 0.000 1.126 142 W HN 0.144 nan 8.180 nan 0.000 0.535 143 G N 0.204 109.129 108.800 0.208 0.000 2.418 143 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.217 143 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.217 143 G C 1.669 176.711 174.900 0.235 0.000 1.158 143 G CA 1.300 46.517 45.100 0.194 0.000 0.771 143 G HN 0.293 nan 8.290 nan 0.000 0.545 144 A N 0.143 123.059 122.820 0.161 0.000 1.972 144 A HA 0.012 4.332 4.320 -0.000 0.000 0.219 144 A C 2.502 180.205 177.584 0.199 0.000 1.169 144 A CA 2.373 54.573 52.037 0.272 0.000 0.635 144 A CB -0.734 18.299 19.000 0.056 0.000 0.810 144 A HN 0.303 nan 8.150 nan 0.000 0.446 145 T N -0.585 113.913 114.554 -0.093 0.000 2.770 145 T HA -0.086 4.264 4.350 -0.000 0.000 0.263 145 T C 1.904 176.727 174.700 0.204 0.000 1.039 145 T CA 1.469 63.533 62.100 -0.061 0.000 1.142 145 T CB -0.384 68.297 68.868 -0.311 0.000 0.868 145 T HN 0.142 nan 8.240 nan 0.000 0.435 146 V N 1.979 122.024 119.914 0.218 0.000 2.287 146 V HA -0.150 3.970 4.120 -0.000 0.000 0.248 146 V C 2.491 178.723 176.094 0.230 0.000 1.053 146 V CA 1.304 63.750 62.300 0.244 0.000 1.027 146 V CB -0.549 31.426 31.823 0.253 0.000 0.646 146 V HN 0.425 nan 8.190 nan 0.000 0.447 147 I N 1.028 121.731 120.570 0.221 0.000 2.163 147 I HA -0.189 3.981 4.170 -0.000 0.000 0.240 147 I C 2.842 179.108 176.117 0.249 0.000 1.081 147 I CA 2.385 63.760 61.300 0.125 0.000 1.353 147 I CB -1.847 36.076 38.000 -0.128 0.000 1.054 147 I HN 0.538 nan 8.210 nan 0.000 0.407 148 T N -1.056 113.743 114.554 0.407 0.000 2.833 148 T HA -0.141 4.209 4.350 -0.000 0.000 0.269 148 T C 1.627 176.547 174.700 0.366 0.000 1.054 148 T CA 1.187 63.565 62.100 0.465 0.000 1.135 148 T CB -0.502 68.747 68.868 0.635 0.000 0.869 148 T HN 0.198 nan 8.240 nan 0.000 0.466 149 N N 0.887 119.803 118.700 0.360 0.000 2.550 149 N HA 0.151 4.891 4.740 -0.000 0.000 0.186 149 N C 1.692 177.303 175.510 0.169 0.000 1.110 149 N CA 0.318 53.534 53.050 0.277 0.000 0.912 149 N CB -0.255 38.421 38.487 0.316 0.000 0.968 149 N HN 0.460 nan 8.380 nan 0.000 0.448 150 L N -0.610 120.687 121.223 0.123 0.000 2.056 150 L HA -0.101 4.239 4.340 -0.000 0.000 0.207 150 L C 1.627 178.414 176.870 -0.138 0.000 1.078 150 L CA 1.002 55.811 54.840 -0.053 0.000 0.749 150 L CB -0.440 41.506 42.059 -0.188 0.000 0.901 150 L HN 0.043 nan 8.230 nan 0.000 0.433 151 F N 0.121 120.069 119.950 -0.004 0.000 2.307 151 F HA -0.218 4.309 4.527 -0.000 0.000 0.301 151 F C 2.786 178.574 175.800 -0.021 0.000 1.076 151 F CA 1.307 59.294 58.000 -0.022 0.000 1.383 151 F CB -0.660 38.314 39.000 -0.043 0.000 1.055 151 F HN 0.179 nan 8.300 nan 0.000 0.526 152 S N -0.328 115.448 115.700 0.126 0.000 2.555 152 S HA 0.033 4.503 4.470 -0.000 0.000 0.230 152 S C 2.018 176.665 174.600 0.078 0.000 0.978 152 S CA 0.462 58.724 58.200 0.104 0.000 0.934 152 S CB -0.483 62.790 63.200 0.123 0.000 0.766 152 S HN 0.244 nan 8.310 nan 0.000 0.533 153 A N 1.652 124.491 122.820 0.032 0.000 2.014 153 A HA 0.326 4.646 4.320 -0.000 0.000 0.218 153 A C 1.002 178.577 177.584 -0.015 0.000 1.163 153 A CA 0.112 52.149 52.037 -0.000 0.000 0.652 153 A CB -0.645 18.331 19.000 -0.039 0.000 0.808 153 A HN 0.620 nan 8.150 nan 0.000 0.449 154 I N 2.743 123.308 120.570 -0.009 0.000 2.742 154 I HA 0.023 4.193 4.170 -0.000 0.000 0.287 154 I C -1.854 174.242 176.117 -0.036 0.000 1.186 154 I CA -1.271 60.013 61.300 -0.026 0.000 1.417 154 I CB 0.423 38.435 38.000 0.021 0.000 1.377 154 I HN 0.205 nan 8.210 nan 0.000 0.556 155 P HA -0.041 nan 4.420 nan 0.000 0.268 155 P C 0.046 177.246 177.300 -0.167 0.000 1.205 155 P CA 0.495 63.455 63.100 -0.234 0.000 0.771 155 P CB 0.597 31.973 31.700 -0.540 0.000 0.858 156 Y N 0.259 120.580 120.300 0.034 0.000 2.739 156 Y HA -0.381 4.169 4.550 -0.000 0.000 0.479 156 Y C 2.005 177.933 175.900 0.046 0.000 1.139 156 Y CA 0.959 59.080 58.100 0.035 0.000 2.846 156 Y CB -1.905 36.568 38.460 0.021 0.000 1.043 156 Y HN 0.344 nan 8.280 nan 0.000 0.581 157 I N -0.172 120.519 120.570 0.202 0.000 3.059 157 I HA 0.195 4.365 4.170 -0.000 0.000 0.270 157 I C 2.123 178.298 176.117 0.097 0.000 1.238 157 I CA 1.220 62.590 61.300 0.116 0.000 1.478 157 I CB -0.698 37.342 38.000 0.066 0.000 1.097 157 I HN 0.360 nan 8.210 nan 0.000 0.455 158 G N 1.910 110.775 108.800 0.108 0.000 2.672 158 G HA2 -0.442 3.518 3.960 -0.000 0.000 0.218 158 G HA3 -0.442 3.518 3.960 -0.000 0.000 0.218 158 G C 1.501 176.465 174.900 0.106 0.000 1.238 158 G CA 1.837 47.001 45.100 0.108 0.000 0.791 158 G HN 0.621 nan 8.290 nan 0.000 0.606 159 H N 0.691 119.793 119.070 0.053 0.000 2.390 159 H HA -0.079 4.477 4.556 -0.000 0.000 0.298 159 H C 2.713 178.063 175.328 0.036 0.000 1.106 159 H CA 2.355 58.431 56.048 0.045 0.000 1.297 159 H CB -0.471 29.340 29.762 0.081 0.000 1.375 159 H HN 0.333 nan 8.280 nan 0.000 0.509 160 T N 0.934 115.480 114.554 -0.013 0.000 2.708 160 T HA -0.105 4.245 4.350 -0.000 0.000 0.266 160 T C 2.309 176.985 174.700 -0.041 0.000 1.037 160 T CA 1.472 63.542 62.100 -0.050 0.000 1.146 160 T CB -0.325 68.560 68.868 0.028 0.000 0.865 160 T HN 0.249 nan 8.240 nan 0.000 0.435 161 L N 0.765 121.978 121.223 -0.016 0.000 2.046 161 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 161 L C 2.724 179.575 176.870 -0.031 0.000 1.077 161 L CA 0.898 55.756 54.840 0.029 0.000 0.747 161 L CB -0.967 41.108 42.059 0.026 0.000 0.896 161 L HN 0.135 nan 8.230 nan 0.000 0.432 162 V N 0.109 119.896 119.914 -0.213 0.000 2.233 162 V HA -0.316 3.804 4.120 -0.000 0.000 0.247 162 V C 2.408 178.062 176.094 -0.734 0.000 1.050 162 V CA 2.040 63.990 62.300 -0.583 0.000 1.010 162 V CB -0.542 30.863 31.823 -0.696 0.000 0.637 162 V HN 0.451 nan 8.190 nan 0.000 0.444 163 E N -1.374 118.541 120.200 -0.476 0.000 2.209 163 E HA -0.288 4.062 4.350 -0.000 0.000 0.196 163 E C 1.861 178.423 176.600 -0.062 0.000 0.993 163 E CA 1.631 57.932 56.400 -0.165 0.000 0.819 163 E CB -0.206 29.425 29.700 -0.115 0.000 0.745 163 E HN 0.777 nan 8.360 nan 0.000 0.477 164 W N 1.308 122.486 121.300 -0.203 0.000 2.380 164 W HA -0.151 4.509 4.660 -0.000 0.000 0.317 164 W C 2.404 178.857 176.519 -0.111 0.000 1.196 164 W CA 1.976 59.242 57.345 -0.130 0.000 1.307 164 W CB -0.669 28.721 29.460 -0.118 0.000 1.157 164 W HN 0.001 nan 8.180 nan 0.000 0.483 165 A N 0.070 122.738 122.820 -0.253 0.000 1.892 165 A HA -0.260 4.060 4.320 -0.000 0.000 0.218 165 A C 1.812 179.243 177.584 -0.255 0.000 1.188 165 A CA 1.981 53.787 52.037 -0.385 0.000 0.631 165 A CB -1.679 17.183 19.000 -0.229 0.000 0.822 165 A HN 0.551 nan 8.150 nan 0.000 0.447 166 W N -1.390 119.767 121.300 -0.239 0.000 2.402 166 W HA 0.193 4.853 4.660 -0.000 0.000 0.286 166 W C 1.882 178.218 176.519 -0.304 0.000 1.221 166 W CA 1.063 58.256 57.345 -0.253 0.000 1.257 166 W CB -1.278 28.084 29.460 -0.163 0.000 1.120 166 W HN 0.720 nan 8.180 nan 0.000 0.551 167 G N 0.028 108.767 108.800 -0.102 0.000 2.143 167 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.248 167 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.248 167 G C 0.463 175.249 174.900 -0.190 0.000 0.991 167 G CA 0.530 45.517 45.100 -0.189 0.000 0.689 167 G HN 0.727 nan 8.290 nan 0.000 0.522 168 G N -1.889 106.806 108.800 -0.175 0.000 2.450 168 G HA2 0.548 4.508 3.960 -0.000 0.000 0.273 168 G HA3 0.548 4.508 3.960 -0.000 0.000 0.273 168 G C -0.090 174.585 174.900 -0.375 0.000 1.221 168 G CA 0.016 44.849 45.100 -0.444 0.000 0.900 168 G HN 0.439 nan 8.290 nan 0.000 0.483 169 F N 1.972 122.006 119.950 0.140 0.000 2.641 169 F HA 0.534 5.061 4.527 -0.000 0.000 0.302 169 F C 1.154 176.956 175.800 0.003 0.000 1.098 169 F CA 0.340 58.460 58.000 0.201 0.000 1.318 169 F CB 0.626 39.708 39.000 0.136 0.000 1.035 169 F HN 0.612 nan 8.300 nan 0.000 0.551 170 S N -2.200 113.323 115.700 -0.295 0.000 2.688 170 S HA 0.315 4.785 4.470 -0.000 0.000 0.269 170 S C -1.019 172.898 174.600 -1.139 0.000 1.060 170 S CA -1.296 56.217 58.200 -1.145 0.000 0.844 170 S CB 0.538 63.452 63.200 -0.476 0.000 1.095 170 S HN -0.235 nan 8.310 nan 0.000 0.466 171 V N 2.349 121.489 119.914 -1.290 0.000 2.458 171 V HA 0.377 4.497 4.120 -0.000 0.000 0.287 171 V C 0.240 176.246 176.094 -0.146 0.000 1.009 171 V CA 1.150 63.020 62.300 -0.716 0.000 1.091 171 V CB 0.073 31.450 31.823 -0.743 0.000 0.960 171 V HN 0.903 nan 8.190 nan 0.000 0.476 172 D N 3.075 123.441 120.400 -0.057 0.000 3.057 172 D HA 0.175 4.815 4.640 -0.000 0.000 0.328 172 D C 0.915 177.148 176.300 -0.112 0.000 1.317 172 D CA -0.671 53.362 54.000 0.056 0.000 0.973 172 D CB 1.176 41.959 40.800 -0.028 0.000 1.424 172 D HN 0.243 nan 8.370 nan 0.000 0.569 173 N N 0.039 118.639 118.700 -0.166 0.000 2.094 173 N HA -0.066 4.674 4.740 -0.000 0.000 0.191 173 N C -1.359 174.008 175.510 -0.238 0.000 1.023 173 N CA 1.997 54.886 53.050 -0.268 0.000 0.857 173 N CB -0.419 37.945 38.487 -0.204 0.000 1.013 173 N HN 0.233 nan 8.380 nan 0.000 0.426 174 P HA -0.004 nan 4.420 nan 0.000 0.226 174 P C 0.614 177.778 177.300 -0.227 0.000 1.153 174 P CA 1.170 64.163 63.100 -0.179 0.000 0.777 174 P CB 0.032 31.638 31.700 -0.156 0.000 0.794 175 T N 0.325 114.709 114.554 -0.282 0.000 2.851 175 T HA -0.056 4.293 4.350 -0.000 0.000 0.262 175 T C 1.756 176.134 174.700 -0.536 0.000 1.043 175 T CA 0.558 62.377 62.100 -0.468 0.000 1.140 175 T CB -0.730 67.876 68.868 -0.437 0.000 0.872 175 T HN 0.000 nan 8.240 nan 0.000 0.446 176 L N 2.239 123.233 121.223 -0.382 0.000 1.994 176 L HA -0.092 4.248 4.340 -0.000 0.000 0.208 176 L C 2.719 179.546 176.870 -0.073 0.000 1.071 176 L CA 2.362 57.027 54.840 -0.293 0.000 0.745 176 L CB -1.443 40.251 42.059 -0.610 0.000 0.892 176 L HN 0.415 nan 8.230 nan 0.000 0.431 177 T N -1.563 112.934 114.554 -0.094 0.000 2.788 177 T HA -0.256 4.094 4.350 -0.000 0.000 0.268 177 T C 1.925 176.701 174.700 0.127 0.000 1.044 177 T CA 1.385 63.514 62.100 0.048 0.000 1.139 177 T CB -0.718 68.144 68.868 -0.011 0.000 0.867 177 T HN 0.626 nan 8.240 nan 0.000 0.454 178 R N -0.343 120.178 120.500 0.036 0.000 2.148 178 R HA 0.058 4.398 4.340 -0.000 0.000 0.223 178 R C 1.897 178.374 176.300 0.294 0.000 1.088 178 R CA 0.843 56.998 56.100 0.091 0.000 0.985 178 R CB -0.689 29.602 30.300 -0.015 0.000 0.880 178 R HN 0.279 nan 8.270 nan 0.000 0.451 179 F N 1.029 121.028 119.950 0.082 0.000 2.186 179 F HA -0.010 4.517 4.527 -0.000 0.000 0.299 179 F C 2.073 178.002 175.800 0.217 0.000 1.090 179 F CA -0.024 58.040 58.000 0.106 0.000 1.307 179 F CB -0.922 38.111 39.000 0.056 0.000 1.019 179 F HN -0.039 nan 8.300 nan 0.000 0.489 180 F N 0.507 120.629 119.950 0.287 0.000 2.075 180 F HA -0.167 4.360 4.527 -0.000 0.000 0.297 180 F C 2.389 178.364 175.800 0.291 0.000 1.113 180 F CA 1.504 59.671 58.000 0.279 0.000 1.218 180 F CB -0.248 38.925 39.000 0.287 0.000 0.984 180 F HN -0.077 nan 8.300 nan 0.000 0.472 181 A N 1.117 124.001 122.820 0.106 0.000 1.873 181 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 181 A C 2.220 179.828 177.584 0.040 0.000 1.193 181 A CA 1.968 53.972 52.037 -0.054 0.000 0.629 181 A CB -1.312 17.686 19.000 -0.003 0.000 0.826 181 A HN 0.535 nan 8.150 nan 0.000 0.447 182 L N -1.674 119.622 121.223 0.123 0.000 2.012 182 L HA -0.253 4.087 4.340 -0.000 0.000 0.210 182 L C 2.712 179.659 176.870 0.127 0.000 1.073 182 L CA 2.001 56.911 54.840 0.117 0.000 0.748 182 L CB -0.696 41.434 42.059 0.117 0.000 0.891 182 L HN 0.652 nan 8.230 nan 0.000 0.431 183 H N -0.630 118.474 119.070 0.057 0.000 2.421 183 H HA -0.242 4.314 4.556 -0.000 0.000 0.298 183 H C 1.955 177.307 175.328 0.039 0.000 1.087 183 H CA 1.652 57.722 56.048 0.037 0.000 1.330 183 H CB -0.199 29.608 29.762 0.076 0.000 1.388 183 H HN 0.284 nan 8.280 nan 0.000 0.526 184 F N -0.852 118.982 119.950 -0.195 0.000 2.186 184 F HA -0.109 4.418 4.527 -0.000 0.000 0.299 184 F C 2.127 177.916 175.800 -0.018 0.000 1.090 184 F CA 0.698 58.568 58.000 -0.216 0.000 1.307 184 F CB 0.020 38.805 39.000 -0.359 0.000 1.019 184 F HN 0.280 nan 8.300 nan 0.000 0.489 185 L N 0.335 121.735 121.223 0.295 0.000 2.034 185 L HA -0.098 4.242 4.340 -0.000 0.000 0.203 185 L C 2.052 179.052 176.870 0.216 0.000 1.074 185 L CA 1.605 56.620 54.840 0.291 0.000 0.748 185 L CB -0.959 41.183 42.059 0.139 0.000 0.905 185 L HN 0.126 nan 8.230 nan 0.000 0.439 186 L N -0.087 121.183 121.223 0.078 0.000 2.064 186 L HA -0.240 4.100 4.340 -0.000 0.000 0.216 186 L C -0.121 176.713 176.870 -0.060 0.000 1.077 186 L CA 1.744 56.593 54.840 0.015 0.000 0.766 186 L CB -2.166 39.889 42.059 -0.007 0.000 0.890 186 L HN 0.268 nan 8.230 nan 0.000 0.435 187 P HA -0.198 nan 4.420 nan 0.000 0.216 187 P C 1.455 178.551 177.300 -0.339 0.000 1.150 187 P CA 1.616 64.518 63.100 -0.330 0.000 0.843 187 P CB -0.051 31.332 31.700 -0.528 0.000 0.787 188 F N -0.689 119.247 119.950 -0.023 0.000 2.259 188 F HA -0.040 4.487 4.527 -0.000 0.000 0.298 188 F C 2.419 178.218 175.800 -0.003 0.000 1.088 188 F CA 0.933 58.932 58.000 -0.002 0.000 1.358 188 F CB -1.098 37.913 39.000 0.020 0.000 1.040 188 F HN -0.124 nan 8.300 nan 0.000 0.505 189 A N 0.382 123.283 122.820 0.135 0.000 1.969 189 A HA -0.109 4.211 4.320 -0.000 0.000 0.218 189 A C 2.197 179.800 177.584 0.031 0.000 1.169 189 A CA 1.280 53.365 52.037 0.080 0.000 0.635 189 A CB -0.959 18.077 19.000 0.059 0.000 0.810 189 A HN 0.397 nan 8.150 nan 0.000 0.445 190 I N -0.337 120.224 120.570 -0.016 0.000 2.179 190 I HA -0.281 3.889 4.170 -0.000 0.000 0.242 190 I C 2.999 179.105 176.117 -0.019 0.000 1.088 190 I CA 1.030 62.302 61.300 -0.046 0.000 1.357 190 I CB -0.349 37.594 38.000 -0.094 0.000 1.051 190 I HN 0.369 nan 8.210 nan 0.000 0.409 191 A N 0.945 123.758 122.820 -0.012 0.000 1.883 191 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 191 A C 2.430 180.038 177.584 0.040 0.000 1.186 191 A CA 2.038 54.084 52.037 0.014 0.000 0.624 191 A CB -1.504 17.517 19.000 0.034 0.000 0.822 191 A HN 0.464 nan 8.150 nan 0.000 0.444 192 G N 0.034 108.872 108.800 0.063 0.000 2.459 192 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.217 192 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.217 192 G C 1.498 176.425 174.900 0.046 0.000 1.183 192 G CA 1.193 46.327 45.100 0.057 0.000 0.776 192 G HN 0.481 nan 8.290 nan 0.000 0.552 193 I N 0.971 121.567 120.570 0.044 0.000 2.454 193 I HA -0.150 4.020 4.170 -0.000 0.000 0.254 193 I C 2.901 179.055 176.117 0.060 0.000 1.156 193 I CA 1.177 62.509 61.300 0.053 0.000 1.433 193 I CB -0.307 37.713 38.000 0.035 0.000 1.082 193 I HN 0.094 nan 8.210 nan 0.000 0.432 194 T N 1.206 115.780 114.554 0.033 0.000 2.684 194 T HA -0.132 4.218 4.350 -0.000 0.000 0.267 194 T C 1.976 176.729 174.700 0.088 0.000 1.036 194 T CA 1.187 63.319 62.100 0.053 0.000 1.148 194 T CB -0.094 68.787 68.868 0.023 0.000 0.863 194 T HN 0.136 nan 8.240 nan 0.000 0.436 195 I N 1.501 122.096 120.570 0.043 0.000 2.163 195 I HA -0.141 4.029 4.170 -0.000 0.000 0.243 195 I C 2.327 178.441 176.117 -0.004 0.000 1.085 195 I CA 1.240 62.544 61.300 0.007 0.000 1.347 195 I CB -1.208 36.791 38.000 -0.002 0.000 1.044 195 I HN 0.238 nan 8.210 nan 0.000 0.408 196 I N 0.148 120.740 120.570 0.037 0.000 2.208 196 I HA -0.306 3.864 4.170 -0.000 0.000 0.245 196 I C 2.619 178.843 176.117 0.178 0.000 1.097 196 I CA 1.579 62.903 61.300 0.040 0.000 1.363 196 I CB -1.823 36.261 38.000 0.141 0.000 1.051 196 I HN 0.293 nan 8.210 nan 0.000 0.413 197 H N 1.650 120.788 119.070 0.114 0.000 2.251 197 H HA -0.141 4.415 4.556 -0.000 0.000 0.294 197 H C 2.247 177.609 175.328 0.057 0.000 1.078 197 H CA 1.932 58.066 56.048 0.143 0.000 1.246 197 H CB -0.423 29.388 29.762 0.082 0.000 1.358 197 H HN 0.184 nan 8.280 nan 0.000 0.488 198 L N -0.712 120.505 121.223 -0.010 0.000 2.131 198 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 198 L C 2.470 179.044 176.870 -0.494 0.000 1.092 198 L CA 1.616 56.276 54.840 -0.299 0.000 0.759 198 L CB -0.588 41.315 42.059 -0.260 0.000 0.903 198 L HN 0.377 nan 8.230 nan 0.000 0.435 199 T N -0.408 113.974 114.554 -0.287 0.000 2.777 199 T HA -0.136 4.214 4.350 -0.000 0.000 0.266 199 T C 1.615 176.167 174.700 -0.246 0.000 1.040 199 T CA 1.343 63.264 62.100 -0.298 0.000 1.141 199 T CB -0.216 68.472 68.868 -0.301 0.000 0.868 199 T HN 0.090 nan 8.240 nan 0.000 0.444 200 F N 0.880 120.762 119.950 -0.114 0.000 2.146 200 F HA 0.047 4.574 4.527 -0.000 0.000 0.298 200 F C 2.079 177.787 175.800 -0.153 0.000 1.096 200 F CA 0.355 58.303 58.000 -0.086 0.000 1.275 200 F CB -0.874 38.107 39.000 -0.032 0.000 1.008 200 F HN 0.063 nan 8.300 nan 0.000 0.480 201 L N 0.072 121.275 121.223 -0.032 0.000 2.013 201 L HA -0.276 4.064 4.340 -0.000 0.000 0.212 201 L C 2.212 179.048 176.870 -0.058 0.000 1.073 201 L CA 2.127 56.886 54.840 -0.135 0.000 0.753 201 L CB -1.085 40.875 42.059 -0.166 0.000 0.890 201 L HN 0.275 nan 8.230 nan 0.000 0.432 202 H N -1.171 117.849 119.070 -0.083 0.000 2.543 202 H HA -0.077 4.479 4.556 -0.000 0.000 0.286 202 H C 1.624 176.905 175.328 -0.079 0.000 1.037 202 H CA 0.384 56.385 56.048 -0.078 0.000 1.250 202 H CB 0.239 29.963 29.762 -0.062 0.000 1.373 202 H HN 0.434 nan 8.280 nan 0.000 0.580 203 E N 0.387 120.604 120.200 0.029 0.000 2.204 203 E HA -0.103 4.247 4.350 -0.000 0.000 0.195 203 E C 1.972 178.548 176.600 -0.040 0.000 0.990 203 E CA 1.302 57.704 56.400 0.002 0.000 0.821 203 E CB 0.170 29.884 29.700 0.023 0.000 0.750 203 E HN 0.567 nan 8.360 nan 0.000 0.477 204 S N -1.832 113.793 115.700 -0.125 0.000 2.628 204 S HA 0.398 4.868 4.470 -0.000 0.000 0.246 204 S C 0.984 175.519 174.600 -0.110 0.000 1.062 204 S CA 0.246 58.348 58.200 -0.163 0.000 1.028 204 S CB 1.118 64.071 63.200 -0.412 0.000 0.985 204 S HN 0.324 nan 8.310 nan 0.000 0.551 205 G N 1.532 110.281 108.800 -0.084 0.000 2.829 205 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.628 205 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.628 205 G C -0.366 174.566 174.900 0.053 0.000 1.412 205 G CA -0.486 44.618 45.100 0.007 0.000 0.864 205 G HN 0.742 nan 8.290 nan 0.000 0.544 206 S N -0.200 115.578 115.700 0.131 0.000 2.584 206 S HA 0.307 4.777 4.470 -0.000 0.000 0.270 206 S C 1.004 175.774 174.600 0.283 0.000 1.346 206 S CA 0.174 58.528 58.200 0.257 0.000 1.018 206 S CB 0.991 64.297 63.200 0.178 0.000 0.899 206 S HN 0.834 nan 8.310 nan 0.000 0.542 207 N N 0.679 119.633 118.700 0.422 0.000 2.405 207 N HA 0.284 5.024 4.740 -0.000 0.000 0.269 207 N C -0.633 174.877 175.510 -0.001 0.000 1.249 207 N CA -0.547 52.646 53.050 0.238 0.000 0.974 207 N CB 0.468 39.076 38.487 0.202 0.000 1.204 207 N HN 0.803 nan 8.380 nan 0.000 0.565 208 N N -1.369 117.247 118.700 -0.139 0.000 2.525 208 N HA 0.394 5.134 4.740 -0.000 0.000 0.270 208 N C -2.512 172.791 175.510 -0.345 0.000 1.321 208 N CA -1.250 51.481 53.050 -0.532 0.000 0.797 208 N CB 1.907 40.179 38.487 -0.358 0.000 1.529 208 N HN 0.195 nan 8.380 nan 0.000 0.491 209 P HA -0.166 nan 4.420 nan 0.000 0.218 209 P C 0.779 178.132 177.300 0.089 0.000 1.146 209 P CA 1.228 64.263 63.100 -0.108 0.000 0.813 209 P CB 0.281 31.933 31.700 -0.080 0.000 0.778 210 L N -2.052 119.165 121.223 -0.010 0.000 2.558 210 L HA 0.202 4.542 4.340 -0.000 0.000 0.225 210 L C 1.731 178.618 176.870 0.029 0.000 1.128 210 L CA 0.717 55.556 54.840 -0.001 0.000 0.868 210 L CB -1.037 41.080 42.059 0.097 0.000 1.006 210 L HN 0.088 nan 8.230 nan 0.000 0.454 211 G N 1.843 110.655 108.800 0.020 0.000 2.187 211 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.261 211 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.261 211 G C 0.339 175.252 174.900 0.021 0.000 1.000 211 G CA 0.805 45.908 45.100 0.006 0.000 0.718 211 G HN 0.508 nan 8.290 nan 0.000 0.519 212 I N -2.497 118.097 120.570 0.040 0.000 2.693 212 I HA 0.794 4.964 4.170 -0.000 0.000 0.303 212 I C 0.619 176.749 176.117 0.022 0.000 1.025 212 I CA -0.814 60.513 61.300 0.044 0.000 1.086 212 I CB 1.898 39.944 38.000 0.076 0.000 1.268 212 I HN 0.094 nan 8.210 nan 0.000 0.440 213 S N 2.401 118.114 115.700 0.022 0.000 2.573 213 S HA 0.005 4.475 4.470 -0.000 0.000 0.297 213 S C 0.998 175.604 174.600 0.011 0.000 1.280 213 S CA 0.296 58.508 58.200 0.020 0.000 1.061 213 S CB 0.159 63.373 63.200 0.022 0.000 0.812 213 S HN 0.843 nan 8.310 nan 0.000 0.500 214 S N 2.568 118.272 115.700 0.005 0.000 2.593 214 S HA 0.201 4.671 4.470 -0.000 0.000 0.236 214 S C 0.600 175.200 174.600 -0.001 0.000 0.991 214 S CA -0.472 57.724 58.200 -0.008 0.000 0.963 214 S CB 0.198 63.379 63.200 -0.031 0.000 0.865 214 S HN 0.708 nan 8.310 nan 0.000 0.488 215 D N 3.124 123.530 120.400 0.009 0.000 2.265 215 D HA -0.087 4.553 4.640 -0.000 0.000 0.208 215 D C 1.884 178.188 176.300 0.006 0.000 0.977 215 D CA 1.566 55.572 54.000 0.011 0.000 0.871 215 D CB -0.224 40.585 40.800 0.015 0.000 0.925 215 D HN 0.663 nan 8.370 nan 0.000 0.485 216 S N -0.979 114.723 115.700 0.003 0.000 2.603 216 S HA -0.015 4.455 4.470 -0.000 0.000 0.220 216 S C 0.522 175.118 174.600 -0.007 0.000 0.967 216 S CA -0.053 58.148 58.200 0.000 0.000 0.920 216 S CB 0.542 63.743 63.200 0.001 0.000 0.773 216 S HN -0.033 nan 8.310 nan 0.000 0.529 217 D N 0.842 121.236 120.400 -0.011 0.000 2.978 217 D HA 0.321 4.961 4.640 -0.000 0.000 0.268 217 D C -0.968 175.318 176.300 -0.024 0.000 1.252 217 D CA -0.184 53.801 54.000 -0.023 0.000 0.771 217 D CB 0.302 41.082 40.800 -0.033 0.000 1.361 217 D HN 0.171 nan 8.370 nan 0.000 0.558 218 K N 0.629 121.024 120.400 -0.008 0.000 2.166 218 K HA 0.756 5.075 4.320 -0.000 0.000 0.245 218 K C 0.097 176.707 176.600 0.017 0.000 0.967 218 K CA -0.983 55.310 56.287 0.010 0.000 0.863 218 K CB 2.100 34.616 32.500 0.027 0.000 1.107 218 K HN 0.320 nan 8.250 nan 0.000 0.436 219 I N -1.788 118.817 120.570 0.058 0.000 2.865 219 I HA 0.485 4.655 4.170 -0.000 0.000 0.302 219 I C -2.724 173.520 176.117 0.212 0.000 1.140 219 I CA -2.948 58.405 61.300 0.087 0.000 1.021 219 I CB 2.293 40.235 38.000 -0.097 0.000 1.233 219 I HN 0.377 nan 8.210 nan 0.000 0.427 220 P HA -0.027 nan 4.420 nan 0.000 0.268 220 P C 0.418 177.927 177.300 0.349 0.000 1.204 220 P CA 0.118 63.373 63.100 0.257 0.000 0.768 220 P CB 0.771 32.586 31.700 0.191 0.000 0.842 221 F N 3.123 123.219 119.950 0.244 0.000 2.120 221 F HA -0.184 4.343 4.527 -0.000 0.000 0.300 221 F C 1.193 177.164 175.800 0.285 0.000 1.095 221 F CA 1.549 59.742 58.000 0.323 0.000 1.249 221 F CB -0.471 38.658 39.000 0.215 0.000 0.995 221 F HN 0.413 nan 8.300 nan 0.000 0.480 222 H N 1.315 120.498 119.070 0.190 0.000 2.458 222 H HA 0.304 4.860 4.556 -0.000 0.000 0.330 222 H C -1.959 173.324 175.328 -0.074 0.000 1.111 222 H CA -2.680 53.382 56.048 0.022 0.000 1.245 222 H CB 1.502 31.337 29.762 0.122 0.000 1.456 222 H HN -0.117 nan 8.280 nan 0.000 0.488 223 P HA -0.019 nan 4.420 nan 0.000 0.261 223 P C 0.493 177.569 177.300 -0.373 0.000 1.268 223 P CA 0.367 63.006 63.100 -0.769 0.000 0.833 223 P CB 0.230 31.540 31.700 -0.650 0.000 1.231 224 Y N -0.097 120.020 120.300 -0.305 0.000 2.053 224 Y HA -0.229 4.321 4.550 -0.000 0.000 0.277 224 Y C 2.272 177.793 175.900 -0.631 0.000 1.159 224 Y CA 1.699 59.507 58.100 -0.488 0.000 1.125 224 Y CB -1.211 36.853 38.460 -0.660 0.000 0.969 224 Y HN -0.078 nan 8.280 nan 0.000 0.492 225 Y N -0.841 119.290 120.300 -0.280 0.000 2.490 225 Y HA -0.111 4.439 4.550 -0.000 0.000 0.285 225 Y C 2.591 178.133 175.900 -0.597 0.000 1.117 225 Y CA 0.423 58.238 58.100 -0.476 0.000 1.262 225 Y CB -0.183 37.924 38.460 -0.588 0.000 1.043 225 Y HN 0.127 nan 8.280 nan 0.000 0.553 226 S N -0.229 115.123 115.700 -0.580 0.000 2.368 226 S HA -0.197 4.273 4.470 -0.000 0.000 0.224 226 S C 1.725 176.228 174.600 -0.161 0.000 1.029 226 S CA 1.063 59.122 58.200 -0.235 0.000 0.988 226 S CB -1.005 62.196 63.200 0.002 0.000 0.838 226 S HN 0.306 nan 8.310 nan 0.000 0.462 227 F N 2.247 122.125 119.950 -0.119 0.000 2.113 227 F HA 0.143 4.670 4.527 -0.000 0.000 0.297 227 F C 2.640 178.401 175.800 -0.066 0.000 1.103 227 F CA 1.356 59.304 58.000 -0.086 0.000 1.248 227 F CB -0.339 38.581 39.000 -0.134 0.000 0.999 227 F HN 0.147 nan 8.300 nan 0.000 0.475 228 K N 0.206 120.667 120.400 0.102 0.000 2.103 228 K HA -0.204 4.116 4.320 -0.000 0.000 0.207 228 K C 1.510 178.153 176.600 0.072 0.000 1.048 228 K CA 1.946 58.277 56.287 0.074 0.000 0.930 228 K CB -0.163 32.381 32.500 0.074 0.000 0.716 228 K HN 0.115 nan 8.250 nan 0.000 0.444 229 D N 0.477 120.920 120.400 0.072 0.000 2.149 229 D HA -0.076 4.564 4.640 -0.000 0.000 0.201 229 D C 1.814 178.140 176.300 0.042 0.000 0.972 229 D CA 0.874 54.917 54.000 0.071 0.000 0.835 229 D CB 0.010 40.891 40.800 0.135 0.000 0.966 229 D HN 0.270 nan 8.370 nan 0.000 0.476 230 I N 0.345 120.928 120.570 0.022 0.000 2.315 230 I HA -0.205 3.965 4.170 -0.000 0.000 0.248 230 I C 2.206 178.341 176.117 0.029 0.000 1.117 230 I CA 0.375 61.679 61.300 0.007 0.000 1.404 230 I CB -0.041 37.932 38.000 -0.044 0.000 1.071 230 I HN 0.031 nan 8.210 nan 0.000 0.419 231 L N 1.249 122.499 121.223 0.046 0.000 1.994 231 L HA -0.057 4.283 4.340 -0.000 0.000 0.208 231 L C 2.377 179.266 176.870 0.032 0.000 1.071 231 L CA 2.300 57.168 54.840 0.046 0.000 0.745 231 L CB -1.372 40.718 42.059 0.052 0.000 0.892 231 L HN 0.168 nan 8.230 nan 0.000 0.431 232 G N -0.267 108.542 108.800 0.014 0.000 2.442 232 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.219 232 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.219 232 G C 1.589 176.508 174.900 0.032 0.000 1.141 232 G CA 1.073 46.163 45.100 -0.016 0.000 0.763 232 G HN 0.436 nan 8.290 nan 0.000 0.554 233 L N 1.643 122.895 121.223 0.048 0.000 1.989 233 L HA -0.074 4.266 4.340 -0.000 0.000 0.211 233 L C 3.168 180.094 176.870 0.093 0.000 1.071 233 L CA 3.051 57.942 54.840 0.086 0.000 0.749 233 L CB -1.248 40.844 42.059 0.054 0.000 0.890 233 L HN 0.362 nan 8.230 nan 0.000 0.431 234 T N -2.913 111.678 114.554 0.061 0.000 2.915 234 T HA -0.158 4.192 4.350 -0.000 0.000 0.269 234 T C 2.037 176.783 174.700 0.077 0.000 1.071 234 T CA 1.480 63.613 62.100 0.055 0.000 1.132 234 T CB -0.691 68.199 68.868 0.038 0.000 0.878 234 T HN 0.392 nan 8.240 nan 0.000 0.479 235 L N -0.400 120.873 121.223 0.083 0.000 2.072 235 L HA 0.106 4.445 4.340 -0.000 0.000 0.205 235 L C 2.805 179.766 176.870 0.152 0.000 1.079 235 L CA 0.971 55.867 54.840 0.093 0.000 0.752 235 L CB -0.408 41.689 42.059 0.064 0.000 0.906 235 L HN 0.264 nan 8.230 nan 0.000 0.436 236 M N -1.111 118.619 119.600 0.218 0.000 2.558 236 M HA -0.032 4.448 4.480 -0.000 0.000 0.255 236 M C 1.918 178.454 176.300 0.394 0.000 1.113 236 M CA 0.861 56.402 55.300 0.401 0.000 1.097 236 M CB -0.363 32.585 32.600 0.579 0.000 1.426 236 M HN 0.196 nan 8.290 nan 0.000 0.488 237 L N 0.146 121.486 121.223 0.195 0.000 2.341 237 L HA 0.009 4.349 4.340 -0.000 0.000 0.214 237 L C 2.130 179.060 176.870 0.100 0.000 1.115 237 L CA 1.506 56.400 54.840 0.089 0.000 0.820 237 L CB -0.590 41.485 42.059 0.026 0.000 0.944 237 L HN 0.188 nan 8.230 nan 0.000 0.452 238 T N 0.348 114.975 114.554 0.120 0.000 2.674 238 T HA -0.080 4.270 4.350 -0.000 0.000 0.265 238 T C -0.480 174.312 174.700 0.153 0.000 1.039 238 T CA 1.720 63.885 62.100 0.110 0.000 1.150 238 T CB -0.975 67.955 68.868 0.104 0.000 0.864 238 T HN 0.229 nan 8.240 nan 0.000 0.427 239 P HA -0.046 nan 4.420 nan 0.000 0.215 239 P C 1.354 178.831 177.300 0.295 0.000 1.157 239 P CA 0.856 64.096 63.100 0.233 0.000 0.868 239 P CB -0.190 31.661 31.700 0.252 0.000 0.788 240 F N 0.369 120.389 119.950 0.115 0.000 2.027 240 F HA -0.267 4.260 4.527 -0.000 0.000 0.297 240 F C 1.912 177.728 175.800 0.025 0.000 1.129 240 F CA 1.333 59.356 58.000 0.038 0.000 1.195 240 F CB -0.574 38.277 39.000 -0.249 0.000 0.960 240 F HN -0.249 nan 8.300 nan 0.000 0.485 241 L N -0.154 120.993 121.223 -0.126 0.000 2.131 241 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 241 L C 2.328 179.169 176.870 -0.048 0.000 1.092 241 L CA 1.593 56.280 54.840 -0.255 0.000 0.759 241 L CB -1.112 40.807 42.059 -0.233 0.000 0.903 241 L HN 0.278 nan 8.230 nan 0.000 0.435 242 T N 0.275 114.898 114.554 0.115 0.000 2.737 242 T HA -0.173 4.177 4.350 -0.000 0.000 0.265 242 T C 1.836 176.700 174.700 0.273 0.000 1.038 242 T CA 1.224 63.495 62.100 0.286 0.000 1.144 242 T CB -0.177 68.861 68.868 0.282 0.000 0.866 242 T HN 0.113 nan 8.240 nan 0.000 0.434 243 L N 1.475 122.833 121.223 0.224 0.000 1.976 243 L HA 0.064 4.404 4.340 -0.000 0.000 0.209 243 L C 2.674 179.659 176.870 0.190 0.000 1.071 243 L CA 2.071 57.047 54.840 0.226 0.000 0.746 243 L CB -1.091 41.124 42.059 0.260 0.000 0.890 243 L HN 0.224 nan 8.230 nan 0.000 0.432 244 A N -0.826 122.081 122.820 0.145 0.000 1.948 244 A HA -0.186 4.134 4.320 -0.000 0.000 0.220 244 A C 2.218 179.827 177.584 0.043 0.000 1.177 244 A CA 2.268 54.355 52.037 0.083 0.000 0.636 244 A CB -0.823 18.122 19.000 -0.091 0.000 0.815 244 A HN 0.529 nan 8.150 nan 0.000 0.449 245 L N -3.247 117.935 121.223 -0.068 0.000 2.463 245 L HA 0.190 4.530 4.340 -0.000 0.000 0.219 245 L C 1.623 178.306 176.870 -0.312 0.000 1.088 245 L CA 0.352 55.063 54.840 -0.215 0.000 0.849 245 L CB 0.042 41.832 42.059 -0.448 0.000 1.012 245 L HN 0.419 nan 8.230 nan 0.000 0.468 246 F N -2.206 117.791 119.950 0.079 0.000 2.724 246 F HA 0.179 4.706 4.527 -0.000 0.000 0.306 246 F C 1.294 177.134 175.800 0.067 0.000 1.100 246 F CA -0.051 57.986 58.000 0.063 0.000 1.255 246 F CB 0.898 39.929 39.000 0.051 0.000 1.072 246 F HN -0.178 nan 8.300 nan 0.000 0.589 247 S N -0.173 115.671 115.700 0.240 0.000 2.593 247 S HA 0.254 4.724 4.470 -0.000 0.000 0.178 247 S C -2.112 172.597 174.600 0.181 0.000 1.114 247 S CA -0.901 57.412 58.200 0.187 0.000 1.199 247 S CB -0.131 63.175 63.200 0.176 0.000 1.564 247 S HN -0.163 nan 8.310 nan 0.000 0.407 248 P HA -0.086 nan 4.420 nan 0.000 0.217 248 P C 0.568 178.004 177.300 0.227 0.000 1.148 248 P CA 1.320 64.541 63.100 0.201 0.000 0.834 248 P CB 0.066 31.884 31.700 0.196 0.000 0.783 249 N N -1.788 117.039 118.700 0.212 0.000 2.234 249 N HA 0.085 4.825 4.740 -0.000 0.000 0.227 249 N C 1.212 176.843 175.510 0.202 0.000 1.151 249 N CA -0.221 52.973 53.050 0.240 0.000 0.865 249 N CB -0.033 38.609 38.487 0.259 0.000 1.066 249 N HN 0.079 nan 8.380 nan 0.000 0.515 250 L N 0.692 122.021 121.223 0.177 0.000 2.043 250 L HA -0.041 4.299 4.340 -0.000 0.000 0.212 250 L C 1.462 178.424 176.870 0.153 0.000 1.075 250 L CA 1.742 56.669 54.840 0.146 0.000 0.752 250 L CB -0.106 42.031 42.059 0.130 0.000 0.891 250 L HN 0.139 nan 8.230 nan 0.000 0.432 251 L N -0.937 120.400 121.223 0.190 0.000 2.628 251 L HA 0.310 4.650 4.340 -0.000 0.000 0.229 251 L C 0.878 177.895 176.870 0.245 0.000 1.137 251 L CA -0.072 54.897 54.840 0.215 0.000 0.909 251 L CB -0.463 41.758 42.059 0.270 0.000 1.137 251 L HN 0.291 nan 8.230 nan 0.000 0.470 252 G N -1.193 107.752 108.800 0.243 0.000 2.432 252 G HA2 0.232 4.192 3.960 -0.000 0.000 0.331 252 G HA3 0.232 4.192 3.960 -0.000 0.000 0.331 252 G C -1.342 173.708 174.900 0.250 0.000 1.170 252 G CA -0.360 44.895 45.100 0.258 0.000 0.943 252 G HN -0.158 nan 8.290 nan 0.000 0.483 253 D N 1.483 122.030 120.400 0.245 0.000 2.348 253 D HA 0.157 4.797 4.640 -0.000 0.000 0.253 253 D C -0.939 175.545 176.300 0.305 0.000 1.161 253 D CA -1.593 52.546 54.000 0.232 0.000 0.876 253 D CB 2.138 43.064 40.800 0.209 0.000 1.160 253 D HN 0.069 nan 8.370 nan 0.000 0.459 254 P HA -0.115 nan 4.420 nan 0.000 0.226 254 P C 0.926 178.443 177.300 0.362 0.000 1.153 254 P CA 0.566 63.873 63.100 0.345 0.000 0.777 254 P CB 0.523 32.327 31.700 0.173 0.000 0.794 255 E N 0.559 120.916 120.200 0.262 0.000 2.333 255 E HA -0.148 4.202 4.350 -0.000 0.000 0.198 255 E C 1.540 178.284 176.600 0.240 0.000 1.007 255 E CA 0.716 57.247 56.400 0.219 0.000 0.845 255 E CB -0.840 28.965 29.700 0.175 0.000 0.766 255 E HN 0.010 nan 8.360 nan 0.000 0.507 256 N N -0.956 117.898 118.700 0.256 0.000 2.370 256 N HA 0.042 4.782 4.740 -0.000 0.000 0.198 256 N C -0.457 175.119 175.510 0.110 0.000 1.156 256 N CA 0.135 53.272 53.050 0.145 0.000 0.839 256 N CB 0.003 38.519 38.487 0.047 0.000 0.989 256 N HN 0.119 nan 8.380 nan 0.000 0.468 257 F N -0.820 119.271 119.950 0.235 0.000 2.641 257 F HA 0.296 4.823 4.527 -0.000 0.000 0.302 257 F C 0.264 176.266 175.800 0.336 0.000 1.098 257 F CA 0.008 58.195 58.000 0.312 0.000 1.318 257 F CB 0.646 39.766 39.000 0.201 0.000 1.035 257 F HN -0.248 nan 8.300 nan 0.000 0.551 258 T N 1.499 116.251 114.554 0.331 0.000 2.809 258 T HA 0.300 4.650 4.350 -0.000 0.000 0.284 258 T C -2.579 172.032 174.700 -0.147 0.000 0.992 258 T CA -1.760 60.380 62.100 0.068 0.000 0.957 258 T CB 1.759 70.672 68.868 0.076 0.000 0.942 258 T HN -0.306 nan 8.240 nan 0.000 0.439 259 P HA 0.122 nan 4.420 nan 0.000 0.263 259 P C -0.428 176.703 177.300 -0.282 0.000 1.175 259 P CA -0.158 62.581 63.100 -0.602 0.000 0.761 259 P CB 0.302 31.599 31.700 -0.671 0.000 0.794 260 A N 3.369 126.011 122.820 -0.296 0.000 2.584 260 A HA 0.029 4.349 4.320 -0.000 0.000 0.239 260 A C 0.570 177.903 177.584 -0.419 0.000 1.043 260 A CA 0.560 52.322 52.037 -0.458 0.000 0.756 260 A CB -0.645 17.759 19.000 -0.994 0.000 0.963 260 A HN 0.562 nan 8.150 nan 0.000 0.511 261 N N 3.355 121.868 118.700 -0.312 0.000 2.531 261 N HA 0.371 5.111 4.740 -0.000 0.000 0.268 261 N C -2.470 172.919 175.510 -0.200 0.000 1.023 261 N CA -2.162 50.765 53.050 -0.205 0.000 0.896 261 N CB 1.882 40.345 38.487 -0.039 0.000 1.233 261 N HN 0.120 nan 8.380 nan 0.000 0.512 262 P HA 0.001 nan 4.420 nan 0.000 0.223 262 P C 0.940 178.351 177.300 0.186 0.000 1.144 262 P CA 0.948 63.835 63.100 -0.355 0.000 0.783 262 P CB 0.442 31.948 31.700 -0.324 0.000 0.771 263 L N -2.467 118.839 121.223 0.139 0.000 2.585 263 L HA 0.136 4.476 4.340 -0.000 0.000 0.226 263 L C 0.188 177.126 176.870 0.113 0.000 1.113 263 L CA 0.027 54.952 54.840 0.142 0.000 0.876 263 L CB 0.427 42.516 42.059 0.050 0.000 1.072 263 L HN -0.271 nan 8.230 nan 0.000 0.468 264 V N -0.473 119.518 119.914 0.128 0.000 2.443 264 V HA 0.291 4.411 4.120 -0.000 0.000 0.293 264 V C -0.174 175.729 176.094 -0.317 0.000 1.021 264 V CA -0.504 61.762 62.300 -0.057 0.000 0.848 264 V CB 1.681 33.479 31.823 -0.041 0.000 0.998 264 V HN 0.008 nan 8.190 nan 0.000 0.424 265 T N 6.889 121.042 114.554 -0.669 0.000 2.799 265 T HA 0.445 4.795 4.350 -0.000 0.000 0.286 265 T C -2.435 171.881 174.700 -0.641 0.000 0.973 265 T CA -1.124 60.224 62.100 -1.253 0.000 1.035 265 T CB 1.515 69.664 68.868 -1.198 0.000 0.932 265 T HN 0.412 nan 8.240 nan 0.000 0.469 266 P HA 0.145 nan 4.420 nan 0.000 0.267 266 P C -1.779 175.378 177.300 -0.237 0.000 1.200 266 P CA -1.158 61.796 63.100 -0.243 0.000 0.772 266 P CB 0.125 31.764 31.700 -0.102 0.000 0.855 267 P HA -0.142 nan 4.420 nan 0.000 0.215 267 P C -0.334 176.638 177.300 -0.547 0.000 1.157 267 P CA 1.549 64.428 63.100 -0.369 0.000 0.874 267 P CB -0.029 31.486 31.700 -0.309 0.000 0.790 268 H N -1.513 117.548 119.070 -0.015 0.000 2.792 268 H HA 0.369 4.925 4.556 -0.000 0.000 0.298 268 H C -0.320 175.021 175.328 0.021 0.000 1.042 268 H CA -0.523 55.529 56.048 0.008 0.000 1.300 268 H CB 0.164 29.935 29.762 0.015 0.000 1.431 268 H HN -0.014 nan 8.280 nan 0.000 0.496 269 I N 4.876 125.508 120.570 0.104 0.000 2.308 269 I HA 0.097 4.267 4.170 -0.000 0.000 0.293 269 I C -0.171 176.002 176.117 0.093 0.000 1.078 269 I CA -0.067 61.292 61.300 0.099 0.000 1.292 269 I CB -0.042 38.022 38.000 0.106 0.000 1.423 269 I HN 0.532 nan 8.210 nan 0.000 0.493 270 K N 8.625 129.047 120.400 0.037 0.000 2.371 270 K HA 0.706 5.026 4.320 -0.000 0.000 0.251 270 K C -2.939 173.570 176.600 -0.151 0.000 0.934 270 K CA -1.595 54.660 56.287 -0.052 0.000 0.798 270 K CB 2.291 34.796 32.500 0.008 0.000 1.204 270 K HN 0.094 nan 8.250 nan 0.000 0.427 271 P HA 0.121 nan 4.420 nan 0.000 0.279 271 P C -0.754 176.363 177.300 -0.306 0.000 1.276 271 P CA -0.431 62.481 63.100 -0.313 0.000 0.801 271 P CB 0.553 32.070 31.700 -0.305 0.000 1.127 272 E N 0.501 120.397 120.200 -0.505 0.000 2.436 272 E HA -0.071 4.279 4.350 -0.000 0.000 0.262 272 E C 1.574 177.798 176.600 -0.627 0.000 1.063 272 E CA 0.033 56.037 56.400 -0.659 0.000 0.944 272 E CB 0.201 29.187 29.700 -1.190 0.000 0.950 272 E HN 0.653 nan 8.360 nan 0.000 0.444 273 W N 4.386 125.455 121.300 -0.384 0.000 2.308 273 W HA -0.301 4.359 4.660 -0.000 0.000 0.301 273 W C 1.242 177.701 176.519 -0.100 0.000 1.220 273 W CA 1.407 58.654 57.345 -0.164 0.000 1.240 273 W CB -1.034 28.428 29.460 0.003 0.000 1.142 273 W HN 0.621 nan 8.180 nan 0.000 0.521 274 Y N -2.264 117.362 120.300 -1.124 0.000 2.578 274 Y HA 0.176 4.726 4.550 -0.000 0.000 0.297 274 Y C 1.623 177.384 175.900 -0.231 0.000 1.176 274 Y CA 0.192 57.721 58.100 -0.952 0.000 1.315 274 Y CB -1.752 35.672 38.460 -1.726 0.000 1.031 274 Y HN -0.047 nan 8.280 nan 0.000 0.524 275 F N -0.185 119.462 119.950 -0.505 0.000 2.706 275 F HA 0.329 4.856 4.527 -0.000 0.000 0.313 275 F C 1.294 176.888 175.800 -0.344 0.000 1.096 275 F CA -0.780 56.995 58.000 -0.375 0.000 1.219 275 F CB -0.011 38.723 39.000 -0.442 0.000 1.051 275 F HN 0.020 nan 8.300 nan 0.000 0.568 276 L N 0.092 121.161 121.223 -0.256 0.000 1.990 276 L HA -0.264 4.076 4.340 -0.000 0.000 0.213 276 L C 2.629 179.340 176.870 -0.266 0.000 1.072 276 L CA 2.361 57.088 54.840 -0.187 0.000 0.755 276 L CB -1.133 40.928 42.059 0.004 0.000 0.889 276 L HN 0.368 nan 8.230 nan 0.000 0.432 277 F N 0.205 120.010 119.950 -0.241 0.000 2.120 277 F HA -0.201 4.326 4.527 -0.000 0.000 0.300 277 F C 2.370 177.946 175.800 -0.373 0.000 1.095 277 F CA 1.052 58.884 58.000 -0.280 0.000 1.249 277 F CB -1.020 37.800 39.000 -0.300 0.000 0.995 277 F HN -0.042 nan 8.300 nan 0.000 0.480 278 A N -0.405 121.266 122.820 -1.915 0.000 1.930 278 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 278 A C 2.146 179.187 177.584 -0.906 0.000 1.175 278 A CA 1.305 52.437 52.037 -1.509 0.000 0.627 278 A CB -1.552 16.409 19.000 -1.732 0.000 0.815 278 A HN 0.600 nan 8.150 nan 0.000 0.443 279 Y N 0.694 120.345 120.300 -1.082 0.000 2.200 279 Y HA -0.078 4.472 4.550 -0.000 0.000 0.290 279 Y C 2.711 178.383 175.900 -0.380 0.000 1.137 279 Y CA 0.857 58.582 58.100 -0.625 0.000 1.163 279 Y CB -0.722 37.461 38.460 -0.463 0.000 0.988 279 Y HN 0.313 nan 8.280 nan 0.000 0.518 280 A N 0.297 122.942 122.820 -0.292 0.000 1.917 280 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 280 A C 2.350 179.786 177.584 -0.247 0.000 1.182 280 A CA 2.134 54.012 52.037 -0.265 0.000 0.633 280 A CB -1.165 17.723 19.000 -0.188 0.000 0.819 280 A HN 0.546 nan 8.150 nan 0.000 0.448 281 I N -0.904 119.515 120.570 -0.251 0.000 2.315 281 I HA -0.200 3.969 4.170 -0.000 0.000 0.248 281 I C 2.418 178.443 176.117 -0.153 0.000 1.117 281 I CA 1.176 62.385 61.300 -0.152 0.000 1.404 281 I CB -0.274 37.651 38.000 -0.125 0.000 1.071 281 I HN 0.435 nan 8.210 nan 0.000 0.419 282 L N 1.125 122.210 121.223 -0.230 0.000 2.083 282 L HA -0.168 4.172 4.340 -0.000 0.000 0.209 282 L C 2.494 179.232 176.870 -0.221 0.000 1.083 282 L CA 1.817 56.537 54.840 -0.201 0.000 0.752 282 L CB -0.478 41.459 42.059 -0.202 0.000 0.899 282 L HN 0.074 nan 8.230 nan 0.000 0.433 283 R N -0.664 119.651 120.500 -0.308 0.000 2.240 283 R HA -0.005 4.335 4.340 -0.000 0.000 0.203 283 R C 2.409 178.610 176.300 -0.164 0.000 1.011 283 R CA 0.922 56.860 56.100 -0.270 0.000 1.007 283 R CB -0.382 29.694 30.300 -0.374 0.000 0.911 283 R HN 0.658 nan 8.270 nan 0.000 0.468 284 S N 1.231 116.850 115.700 -0.135 0.000 2.370 284 S HA -0.112 4.358 4.470 -0.000 0.000 0.226 284 S C 1.150 175.713 174.600 -0.062 0.000 1.033 284 S CA 0.782 58.936 58.200 -0.077 0.000 1.011 284 S CB -0.269 62.906 63.200 -0.041 0.000 0.852 284 S HN 0.172 nan 8.310 nan 0.000 0.457 285 I N 4.006 124.533 120.570 -0.071 0.000 2.281 285 I HA 0.214 4.384 4.170 -0.000 0.000 0.293 285 I C -1.418 174.661 176.117 -0.063 0.000 1.085 285 I CA -2.136 59.126 61.300 -0.062 0.000 1.257 285 I CB 1.418 39.377 38.000 -0.068 0.000 1.430 285 I HN 0.148 nan 8.210 nan 0.000 0.489 286 P HA -0.172 nan 4.420 nan 0.000 0.226 286 P C 0.236 177.513 177.300 -0.038 0.000 1.146 286 P CA 0.936 64.010 63.100 -0.044 0.000 0.773 286 P CB 0.061 31.742 31.700 -0.031 0.000 0.772 287 N N 0.990 119.666 118.700 -0.039 0.000 2.444 287 N HA 0.017 4.757 4.740 -0.000 0.000 0.271 287 N C 1.136 176.623 175.510 -0.037 0.000 1.069 287 N CA -0.105 52.925 53.050 -0.033 0.000 0.965 287 N CB 1.138 39.604 38.487 -0.035 0.000 1.092 287 N HN -0.104 nan 8.380 nan 0.000 0.476 288 K N 3.101 123.485 120.400 -0.026 0.000 2.015 288 K HA -0.223 4.097 4.320 -0.000 0.000 0.220 288 K C 1.710 178.287 176.600 -0.039 0.000 1.055 288 K CA 1.648 57.921 56.287 -0.024 0.000 0.951 288 K CB -0.155 32.343 32.500 -0.004 0.000 0.725 288 K HN 0.523 nan 8.250 nan 0.000 0.449 289 L N 0.611 121.811 121.223 -0.039 0.000 2.141 289 L HA 0.020 4.360 4.340 -0.000 0.000 0.209 289 L C 2.129 178.962 176.870 -0.062 0.000 1.094 289 L CA 2.151 56.959 54.840 -0.053 0.000 0.763 289 L CB -0.792 41.237 42.059 -0.050 0.000 0.908 289 L HN 0.361 nan 8.230 nan 0.000 0.437 290 G N -1.040 107.725 108.800 -0.058 0.000 2.408 290 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.217 290 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.217 290 G C 1.489 176.345 174.900 -0.074 0.000 1.150 290 G CA 0.515 45.575 45.100 -0.067 0.000 0.776 290 G HN 0.569 nan 8.290 nan 0.000 0.542 291 G N 0.358 109.115 108.800 -0.072 0.000 2.402 291 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.216 291 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.216 291 G C 1.757 176.609 174.900 -0.080 0.000 1.162 291 G CA 1.055 46.107 45.100 -0.080 0.000 0.777 291 G HN 0.295 nan 8.290 nan 0.000 0.539 292 V N 1.025 120.889 119.914 -0.084 0.000 2.295 292 V HA -0.151 3.969 4.120 -0.000 0.000 0.246 292 V C 2.945 178.990 176.094 -0.081 0.000 1.049 292 V CA 1.561 63.800 62.300 -0.102 0.000 1.024 292 V CB -0.452 31.291 31.823 -0.133 0.000 0.648 292 V HN 0.349 nan 8.190 nan 0.000 0.447 293 L N -0.030 121.150 121.223 -0.072 0.000 2.012 293 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 293 L C 2.773 179.618 176.870 -0.041 0.000 1.073 293 L CA 1.728 56.535 54.840 -0.056 0.000 0.748 293 L CB -0.929 41.090 42.059 -0.067 0.000 0.891 293 L HN 0.374 nan 8.230 nan 0.000 0.431 294 A N 0.058 122.840 122.820 -0.063 0.000 1.892 294 A HA -0.258 4.062 4.320 -0.000 0.000 0.218 294 A C 2.212 179.846 177.584 0.084 0.000 1.188 294 A CA 2.021 54.030 52.037 -0.047 0.000 0.631 294 A CB -0.786 18.176 19.000 -0.064 0.000 0.822 294 A HN 0.339 nan 8.150 nan 0.000 0.447 295 L N -0.202 121.031 121.223 0.016 0.000 1.994 295 L HA -0.063 4.277 4.340 -0.000 0.000 0.208 295 L C 2.687 179.596 176.870 0.065 0.000 1.071 295 L CA 2.314 57.160 54.840 0.009 0.000 0.745 295 L CB -1.293 40.739 42.059 -0.044 0.000 0.892 295 L HN 0.385 nan 8.230 nan 0.000 0.431 296 A N -0.066 122.780 122.820 0.044 0.000 1.869 296 A HA -0.263 4.057 4.320 -0.000 0.000 0.218 296 A C 2.485 180.161 177.584 0.154 0.000 1.203 296 A CA 2.844 54.927 52.037 0.076 0.000 0.638 296 A CB -1.540 17.485 19.000 0.041 0.000 0.831 296 A HN 0.653 nan 8.150 nan 0.000 0.450 297 A N 0.061 122.989 122.820 0.180 0.000 1.986 297 A HA -0.141 4.179 4.320 -0.000 0.000 0.220 297 A C 2.467 180.328 177.584 0.462 0.000 1.171 297 A CA 2.613 54.826 52.037 0.294 0.000 0.640 297 A CB -1.155 17.981 19.000 0.226 0.000 0.811 297 A HN 1.291 nan 8.150 nan 0.000 0.451 298 S N -1.022 114.961 115.700 0.472 0.000 2.440 298 S HA -0.093 4.376 4.470 -0.000 0.000 0.238 298 S C 1.504 176.269 174.600 0.275 0.000 1.010 298 S CA 1.689 60.111 58.200 0.370 0.000 0.972 298 S CB -0.373 62.923 63.200 0.160 0.000 0.774 298 S HN 0.295 nan 8.310 nan 0.000 0.501 299 V N 0.632 120.683 119.914 0.228 0.000 3.151 299 V HA 0.283 4.403 4.120 -0.000 0.000 0.241 299 V C 2.149 178.323 176.094 0.132 0.000 1.173 299 V CA 0.441 62.847 62.300 0.177 0.000 1.154 299 V CB -0.270 31.646 31.823 0.156 0.000 0.898 299 V HN 0.414 nan 8.190 nan 0.000 0.473 300 L N -0.016 121.326 121.223 0.199 0.000 2.362 300 L HA -0.106 4.234 4.340 -0.000 0.000 0.219 300 L C 2.366 179.408 176.870 0.287 0.000 1.134 300 L CA 1.083 56.091 54.840 0.280 0.000 0.807 300 L CB -0.552 41.702 42.059 0.325 0.000 0.927 300 L HN 0.353 nan 8.230 nan 0.000 0.447 301 I N 0.420 121.139 120.570 0.248 0.000 2.335 301 I HA -0.305 3.865 4.170 -0.000 0.000 0.251 301 I C 2.257 178.482 176.117 0.180 0.000 1.129 301 I CA 1.548 62.983 61.300 0.226 0.000 1.402 301 I CB -0.105 38.013 38.000 0.197 0.000 1.069 301 I HN 0.140 nan 8.210 nan 0.000 0.424 302 L N -0.769 120.530 121.223 0.127 0.000 2.129 302 L HA -0.260 4.080 4.340 -0.000 0.000 0.212 302 L C 2.375 179.410 176.870 0.276 0.000 1.087 302 L CA 1.547 56.476 54.840 0.147 0.000 0.757 302 L CB -0.765 41.263 42.059 -0.052 0.000 0.896 302 L HN 0.244 nan 8.230 nan 0.000 0.434 303 F N -0.520 119.597 119.950 0.279 0.000 2.293 303 F HA -0.181 4.346 4.527 -0.000 0.000 0.300 303 F C 2.230 178.188 175.800 0.264 0.000 1.086 303 F CA 0.623 58.798 58.000 0.291 0.000 1.375 303 F CB -0.048 39.087 39.000 0.226 0.000 1.045 303 F HN 0.007 nan 8.300 nan 0.000 0.516 304 L N -0.519 120.937 121.223 0.389 0.000 2.313 304 L HA -0.154 4.186 4.340 -0.000 0.000 0.214 304 L C 2.243 179.154 176.870 0.068 0.000 1.119 304 L CA 0.049 55.090 54.840 0.335 0.000 0.809 304 L CB -0.415 41.795 42.059 0.252 0.000 0.933 304 L HN 0.114 nan 8.230 nan 0.000 0.449 305 I N 0.780 121.277 120.570 -0.122 0.000 2.143 305 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 305 I C -0.091 175.562 176.117 -0.774 0.000 1.068 305 I CA 2.007 63.001 61.300 -0.509 0.000 1.326 305 I CB -2.544 34.994 38.000 -0.771 0.000 1.028 305 I HN 0.195 nan 8.210 nan 0.000 0.412 306 P HA -0.142 nan 4.420 nan 0.000 0.219 306 P C 1.520 178.466 177.300 -0.590 0.000 1.146 306 P CA 1.336 63.981 63.100 -0.759 0.000 0.808 306 P CB -0.149 31.049 31.700 -0.836 0.000 0.779 307 F N -2.016 117.877 119.950 -0.095 0.000 2.797 307 F HA 0.161 4.688 4.527 -0.000 0.000 0.302 307 F C 1.579 177.357 175.800 -0.037 0.000 1.130 307 F CA 0.507 58.486 58.000 -0.035 0.000 1.387 307 F CB -0.703 38.290 39.000 -0.011 0.000 1.107 307 F HN -0.161 nan 8.300 nan 0.000 0.577 308 L N -0.995 120.236 121.223 0.013 0.000 2.769 308 L HA 0.172 4.512 4.340 -0.000 0.000 0.240 308 L C -0.084 176.768 176.870 -0.031 0.000 1.163 308 L CA -0.166 54.672 54.840 -0.003 0.000 0.962 308 L CB -0.463 41.571 42.059 -0.042 0.000 1.258 308 L HN 0.018 nan 8.230 nan 0.000 0.513 309 H N 1.272 120.280 119.070 -0.102 0.000 2.864 309 H HA 0.155 4.711 4.556 -0.000 0.000 0.281 309 H C 0.743 176.056 175.328 -0.025 0.000 1.093 309 H CA 0.170 56.182 56.048 -0.060 0.000 1.453 309 H CB 0.715 30.485 29.762 0.013 0.000 1.462 309 H HN -0.127 nan 8.280 nan 0.000 0.480 310 K N 2.681 122.890 120.400 -0.319 0.000 2.391 310 K HA 0.061 4.381 4.320 -0.000 0.000 0.197 310 K C 0.663 177.113 176.600 -0.251 0.000 1.087 310 K CA -0.025 56.151 56.287 -0.186 0.000 1.012 310 K CB 0.470 32.913 32.500 -0.095 0.000 0.925 310 K HN 0.477 nan 8.250 nan 0.000 0.547 311 S N 1.506 116.907 115.700 -0.498 0.000 2.563 311 S HA 0.023 4.493 4.470 -0.000 0.000 0.284 311 S C 1.058 175.571 174.600 -0.144 0.000 1.331 311 S CA 0.064 58.077 58.200 -0.312 0.000 1.047 311 S CB 0.601 63.584 63.200 -0.361 0.000 0.859 311 S HN 0.028 nan 8.310 nan 0.000 0.514 312 K N 2.056 122.420 120.400 -0.059 0.000 2.426 312 K HA 0.135 4.455 4.320 -0.000 0.000 0.193 312 K C 0.213 176.806 176.600 -0.012 0.000 1.028 312 K CA 0.473 56.719 56.287 -0.069 0.000 1.047 312 K CB 0.145 32.527 32.500 -0.196 0.000 0.821 312 K HN 0.661 nan 8.250 nan 0.000 0.513 313 Q N 0.133 119.958 119.800 0.042 0.000 2.274 313 Q HA 0.273 4.612 4.340 -0.000 0.000 0.260 313 Q C 0.740 176.801 176.000 0.101 0.000 0.974 313 Q CA -0.349 55.498 55.803 0.073 0.000 0.876 313 Q CB 2.410 31.213 28.738 0.109 0.000 1.297 313 Q HN -0.034 nan 8.270 nan 0.000 0.446 314 R N 0.699 121.211 120.500 0.021 0.000 2.057 314 R HA -0.053 4.287 4.340 -0.000 0.000 0.229 314 R C 0.887 177.102 176.300 -0.142 0.000 1.136 314 R CA 1.708 57.749 56.100 -0.100 0.000 0.952 314 R CB 0.047 30.235 30.300 -0.187 0.000 0.848 314 R HN 0.791 nan 8.270 nan 0.000 0.430 315 T N -2.898 111.569 114.554 -0.144 0.000 2.884 315 T HA 0.256 4.606 4.350 -0.000 0.000 0.277 315 T C 0.905 175.371 174.700 -0.389 0.000 0.976 315 T CA -0.729 61.209 62.100 -0.270 0.000 0.956 315 T CB 1.215 69.989 68.868 -0.158 0.000 1.113 315 T HN 0.106 nan 8.240 nan 0.000 0.554 316 M N 0.383 119.536 119.600 -0.744 0.000 2.431 316 M HA 0.100 4.580 4.480 -0.000 0.000 0.237 316 M C 1.776 177.701 176.300 -0.625 0.000 1.130 316 M CA -0.102 54.744 55.300 -0.756 0.000 1.002 316 M CB -0.227 31.646 32.600 -1.212 0.000 1.524 316 M HN 0.778 nan 8.290 nan 0.000 0.482 317 T N 0.563 114.770 114.554 -0.578 0.000 2.699 317 T HA -0.141 4.209 4.350 -0.000 0.000 0.268 317 T C 0.896 175.366 174.700 -0.383 0.000 1.036 317 T CA 1.545 63.358 62.100 -0.479 0.000 1.147 317 T CB -0.257 68.174 68.868 -0.728 0.000 0.862 317 T HN 0.418 nan 8.240 nan 0.000 0.446 318 F N 0.649 120.586 119.950 -0.022 0.000 2.684 318 F HA 0.363 4.890 4.527 -0.000 0.000 0.298 318 F C 0.945 176.740 175.800 -0.009 0.000 1.120 318 F CA -0.610 57.393 58.000 0.005 0.000 1.332 318 F CB 0.294 39.304 39.000 0.017 0.000 0.986 318 F HN -0.290 nan 8.300 nan 0.000 0.524 319 R N 1.875 122.415 120.500 0.066 0.000 2.587 319 R HA 0.176 4.516 4.340 -0.000 0.000 0.283 319 R C -1.975 174.348 176.300 0.039 0.000 1.472 319 R CA -1.415 54.708 56.100 0.038 0.000 1.578 319 R CB 0.511 30.795 30.300 -0.028 0.000 1.130 319 R HN -0.026 nan 8.270 nan 0.000 0.602 320 P HA -0.219 nan 4.420 nan 0.000 0.216 320 P C 1.144 178.499 177.300 0.093 0.000 1.150 320 P CA 1.331 64.488 63.100 0.096 0.000 0.843 320 P CB 0.366 32.121 31.700 0.092 0.000 0.787 321 L N -0.419 120.846 121.223 0.069 0.000 2.027 321 L HA -0.108 4.231 4.340 -0.000 0.000 0.206 321 L C 2.765 179.678 176.870 0.072 0.000 1.074 321 L CA 1.713 56.588 54.840 0.059 0.000 0.745 321 L CB -1.336 40.746 42.059 0.038 0.000 0.898 321 L HN -0.007 nan 8.230 nan 0.000 0.433 322 S N -0.482 115.270 115.700 0.087 0.000 2.382 322 S HA -0.228 4.242 4.470 -0.000 0.000 0.228 322 S C 1.940 176.657 174.600 0.195 0.000 1.027 322 S CA 1.232 59.536 58.200 0.175 0.000 0.991 322 S CB -0.221 63.062 63.200 0.139 0.000 0.823 322 S HN 0.437 nan 8.310 nan 0.000 0.469 323 Q N 0.404 120.283 119.800 0.133 0.000 2.084 323 Q HA -0.098 4.242 4.340 -0.000 0.000 0.202 323 Q C 2.311 178.529 176.000 0.364 0.000 0.978 323 Q CA 1.708 57.653 55.803 0.237 0.000 0.844 323 Q CB -0.474 28.435 28.738 0.286 0.000 0.898 323 Q HN 0.508 nan 8.270 nan 0.000 0.426 324 T N 1.310 116.026 114.554 0.269 0.000 2.708 324 T HA -0.137 4.213 4.350 -0.000 0.000 0.266 324 T C 1.723 176.523 174.700 0.167 0.000 1.037 324 T CA 0.809 63.063 62.100 0.257 0.000 1.146 324 T CB -0.288 68.664 68.868 0.141 0.000 0.865 324 T HN 0.068 nan 8.240 nan 0.000 0.435 325 L N 0.731 121.980 121.223 0.043 0.000 2.043 325 L HA -0.008 4.332 4.340 -0.000 0.000 0.212 325 L C 2.019 178.809 176.870 -0.133 0.000 1.075 325 L CA 1.511 56.248 54.840 -0.171 0.000 0.752 325 L CB -0.998 40.808 42.059 -0.422 0.000 0.891 325 L HN 0.273 nan 8.230 nan 0.000 0.432 326 F N -1.403 118.515 119.950 -0.053 0.000 2.102 326 F HA -0.261 4.266 4.527 -0.000 0.000 0.298 326 F C 1.915 177.540 175.800 -0.291 0.000 1.105 326 F CA 1.685 59.637 58.000 -0.081 0.000 1.239 326 F CB -0.525 38.349 39.000 -0.210 0.000 0.991 326 F HN 0.098 nan 8.300 nan 0.000 0.474 327 W N 0.368 121.779 121.300 0.185 0.000 2.425 327 W HA -0.054 4.606 4.660 -0.000 0.000 0.277 327 W C 2.239 178.714 176.519 -0.073 0.000 1.231 327 W CA 0.554 57.917 57.345 0.031 0.000 1.248 327 W CB -0.506 29.028 29.460 0.124 0.000 1.117 327 W HN 0.031 nan 8.180 nan 0.000 0.568 328 L N -0.413 120.863 121.223 0.089 0.000 2.017 328 L HA -0.242 4.098 4.340 -0.000 0.000 0.208 328 L C 2.454 179.284 176.870 -0.066 0.000 1.073 328 L CA 0.942 55.790 54.840 0.014 0.000 0.745 328 L CB -1.036 41.001 42.059 -0.037 0.000 0.894 328 L HN 0.052 nan 8.230 nan 0.000 0.432 329 L N -0.401 120.718 121.223 -0.175 0.000 2.012 329 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 329 L C 2.405 179.146 176.870 -0.215 0.000 1.073 329 L CA 1.732 56.447 54.840 -0.208 0.000 0.748 329 L CB -0.499 41.387 42.059 -0.287 0.000 0.891 329 L HN -0.060 nan 8.230 nan 0.000 0.431 330 V N -0.006 119.709 119.914 -0.332 0.000 2.287 330 V HA -0.325 3.795 4.120 -0.000 0.000 0.248 330 V C 2.781 178.834 176.094 -0.068 0.000 1.053 330 V CA 1.776 63.932 62.300 -0.240 0.000 1.027 330 V CB -1.425 30.296 31.823 -0.170 0.000 0.646 330 V HN 0.626 nan 8.190 nan 0.000 0.447 331 A N -0.072 122.753 122.820 0.009 0.000 1.972 331 A HA -0.254 4.066 4.320 -0.000 0.000 0.219 331 A C 2.184 179.778 177.584 0.017 0.000 1.169 331 A CA 1.905 53.962 52.037 0.033 0.000 0.635 331 A CB -0.753 18.281 19.000 0.056 0.000 0.810 331 A HN 0.579 nan 8.150 nan 0.000 0.446 332 N N 0.124 118.824 118.700 0.000 0.000 2.166 332 N HA -0.090 4.650 4.740 -0.000 0.000 0.186 332 N C 1.656 177.167 175.510 0.003 0.000 1.019 332 N CA 1.287 54.350 53.050 0.021 0.000 0.856 332 N CB -0.215 38.290 38.487 0.029 0.000 0.993 332 N HN 0.531 nan 8.380 nan 0.000 0.426 333 L N 0.562 121.750 121.223 -0.058 0.000 2.156 333 L HA -0.058 4.282 4.340 -0.000 0.000 0.208 333 L C 2.482 179.317 176.870 -0.058 0.000 1.095 333 L CA 0.354 55.112 54.840 -0.137 0.000 0.770 333 L CB -0.250 41.635 42.059 -0.291 0.000 0.914 333 L HN 0.198 nan 8.230 nan 0.000 0.439 334 L N -0.289 120.927 121.223 -0.012 0.000 2.017 334 L HA -0.252 4.088 4.340 -0.000 0.000 0.208 334 L C 2.493 179.438 176.870 0.124 0.000 1.073 334 L CA 1.617 56.485 54.840 0.046 0.000 0.745 334 L CB -0.188 41.893 42.059 0.036 0.000 0.894 334 L HN 0.241 nan 8.230 nan 0.000 0.432 335 I N -0.383 120.269 120.570 0.137 0.000 2.179 335 I HA -0.361 3.809 4.170 -0.000 0.000 0.242 335 I C 2.446 178.705 176.117 0.237 0.000 1.088 335 I CA 1.275 62.737 61.300 0.270 0.000 1.357 335 I CB -0.159 37.975 38.000 0.225 0.000 1.051 335 I HN 0.242 nan 8.210 nan 0.000 0.409 336 L N -0.145 121.141 121.223 0.104 0.000 2.042 336 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 336 L C 2.632 179.532 176.870 0.050 0.000 1.076 336 L CA 1.616 56.478 54.840 0.036 0.000 0.749 336 L CB -0.961 41.096 42.059 -0.004 0.000 0.893 336 L HN 0.258 nan 8.230 nan 0.000 0.432 337 T N -1.128 113.495 114.554 0.115 0.000 2.652 337 T HA -0.278 4.072 4.350 -0.000 0.000 0.267 337 T C 1.313 176.097 174.700 0.141 0.000 1.039 337 T CA 1.914 64.100 62.100 0.143 0.000 1.153 337 T CB -0.455 68.521 68.868 0.181 0.000 0.863 337 T HN 0.549 nan 8.240 nan 0.000 0.428 338 W N 2.008 123.301 121.300 -0.011 0.000 2.333 338 W HA -0.104 4.556 4.660 -0.000 0.000 0.316 338 W C 1.712 178.161 176.519 -0.116 0.000 1.215 338 W CA 0.587 57.903 57.345 -0.047 0.000 1.278 338 W CB -0.681 28.760 29.460 -0.031 0.000 1.154 338 W HN 0.065 nan 8.180 nan 0.000 0.486 339 I N 1.464 121.764 120.570 -0.450 0.000 2.264 339 I HA -0.183 3.987 4.170 -0.000 0.000 0.248 339 I C 2.504 178.326 176.117 -0.492 0.000 1.111 339 I CA 1.888 62.739 61.300 -0.748 0.000 1.382 339 I CB -2.045 35.709 38.000 -0.410 0.000 1.060 339 I HN 0.267 nan 8.210 nan 0.000 0.418 340 G N 0.177 108.825 108.800 -0.252 0.000 2.509 340 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.218 340 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.218 340 G C 1.581 176.426 174.900 -0.090 0.000 1.124 340 G CA 0.978 46.000 45.100 -0.130 0.000 0.776 340 G HN 0.550 nan 8.290 nan 0.000 0.547 341 S N -1.100 114.488 115.700 -0.185 0.000 2.556 341 S HA 0.272 4.742 4.470 -0.000 0.000 0.216 341 S C 0.766 175.207 174.600 -0.264 0.000 0.970 341 S CA -0.258 57.857 58.200 -0.142 0.000 0.912 341 S CB 0.272 63.434 63.200 -0.062 0.000 0.790 341 S HN 0.181 nan 8.310 nan 0.000 0.504 342 Q N 2.123 121.627 119.800 -0.493 0.000 2.195 342 Q HA 0.574 4.914 4.340 -0.000 0.000 0.250 342 Q C -2.692 173.089 176.000 -0.366 0.000 0.988 342 Q CA -2.353 53.053 55.803 -0.661 0.000 0.911 342 Q CB 0.576 28.326 28.738 -1.647 0.000 1.258 342 Q HN 0.226 nan 8.270 nan 0.000 0.475 343 P HA 0.104 nan 4.420 nan 0.000 0.277 343 P C -0.295 177.043 177.300 0.062 0.000 1.240 343 P CA -0.452 62.665 63.100 0.027 0.000 0.798 343 P CB 0.634 32.416 31.700 0.136 0.000 0.979 344 V N -0.812 119.134 119.914 0.053 0.000 2.359 344 V HA 0.298 4.418 4.120 -0.000 0.000 0.248 344 V C 0.063 176.212 176.094 0.092 0.000 1.091 344 V CA 0.276 62.603 62.300 0.046 0.000 1.103 344 V CB -1.547 30.276 31.823 -0.000 0.000 1.176 344 V HN 0.501 nan 8.190 nan 0.000 0.488 345 E N 1.601 121.889 120.200 0.147 0.000 2.388 345 E HA 0.323 4.673 4.350 -0.000 0.000 0.280 345 E C -1.144 175.485 176.600 0.048 0.000 1.019 345 E CA -1.015 55.451 56.400 0.110 0.000 0.806 345 E CB 1.685 31.456 29.700 0.119 0.000 1.246 345 E HN 0.867 nan 8.360 nan 0.000 0.443 346 H N 3.260 122.292 119.070 -0.063 0.000 2.972 346 H HA 0.045 4.601 4.556 -0.000 0.000 0.343 346 H C -1.474 173.665 175.328 -0.316 0.000 1.054 346 H CA -0.569 55.401 56.048 -0.130 0.000 1.412 346 H CB 0.897 30.605 29.762 -0.089 0.000 1.385 346 H HN 0.256 nan 8.280 nan 0.000 0.600 347 P HA -0.045 nan 4.420 nan 0.000 0.245 347 P C 1.114 178.162 177.300 -0.419 0.000 1.203 347 P CA 0.571 63.023 63.100 -1.081 0.000 0.792 347 P CB 0.198 31.354 31.700 -0.908 0.000 0.997 348 F N 0.984 120.790 119.950 -0.240 0.000 2.063 348 F HA -0.232 4.295 4.527 -0.000 0.000 0.298 348 F C 2.521 178.214 175.800 -0.178 0.000 1.109 348 F CA 0.829 58.675 58.000 -0.257 0.000 1.212 348 F CB -1.151 37.674 39.000 -0.292 0.000 0.973 348 F HN -0.236 nan 8.300 nan 0.000 0.480 349 I N -0.247 120.368 120.570 0.076 0.000 2.145 349 I HA -0.325 3.845 4.170 -0.000 0.000 0.244 349 I C 2.388 178.519 176.117 0.024 0.000 1.075 349 I CA 1.323 62.643 61.300 0.032 0.000 1.332 349 I CB -0.478 37.546 38.000 0.041 0.000 1.033 349 I HN 0.171 nan 8.210 nan 0.000 0.410 350 I N 0.853 121.445 120.570 0.037 0.000 2.286 350 I HA -0.194 3.976 4.170 -0.000 0.000 0.245 350 I C 2.264 178.405 176.117 0.039 0.000 1.104 350 I CA 1.489 62.816 61.300 0.044 0.000 1.397 350 I CB -0.209 37.836 38.000 0.075 0.000 1.072 350 I HN 0.061 nan 8.210 nan 0.000 0.417 351 I N 0.378 120.971 120.570 0.039 0.000 2.264 351 I HA -0.241 3.929 4.170 -0.000 0.000 0.248 351 I C 2.500 178.648 176.117 0.052 0.000 1.111 351 I CA 1.430 62.774 61.300 0.073 0.000 1.382 351 I CB -1.234 36.847 38.000 0.134 0.000 1.060 351 I HN 0.371 nan 8.210 nan 0.000 0.418 352 G N 0.216 109.020 108.800 0.007 0.000 2.421 352 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.216 352 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.216 352 G C 1.560 176.461 174.900 0.001 0.000 1.171 352 G CA 0.451 45.535 45.100 -0.026 0.000 0.775 352 G HN 0.411 nan 8.290 nan 0.000 0.543 353 Q N -0.661 119.146 119.800 0.011 0.000 2.167 353 Q HA -0.017 4.323 4.340 -0.000 0.000 0.202 353 Q C 2.745 178.775 176.000 0.050 0.000 0.970 353 Q CA 0.962 56.780 55.803 0.025 0.000 0.855 353 Q CB -0.188 28.560 28.738 0.017 0.000 0.911 353 Q HN 0.334 nan 8.270 nan 0.000 0.438 354 M N 0.297 119.928 119.600 0.052 0.000 2.059 354 M HA -0.142 4.338 4.480 -0.000 0.000 0.259 354 M C 2.415 178.763 176.300 0.079 0.000 1.072 354 M CA 1.738 57.075 55.300 0.062 0.000 1.117 354 M CB -1.353 31.285 32.600 0.062 0.000 1.320 354 M HN 0.265 nan 8.290 nan 0.000 0.408 355 A N 0.039 122.905 122.820 0.077 0.000 1.917 355 A HA -0.168 4.152 4.320 -0.000 0.000 0.219 355 A C 2.509 180.160 177.584 0.111 0.000 1.182 355 A CA 2.458 54.545 52.037 0.084 0.000 0.633 355 A CB -0.980 18.063 19.000 0.072 0.000 0.819 355 A HN 0.538 nan 8.150 nan 0.000 0.448 356 S N -0.597 115.167 115.700 0.107 0.000 2.359 356 S HA -0.159 4.311 4.470 -0.000 0.000 0.224 356 S C 1.877 176.682 174.600 0.342 0.000 1.035 356 S CA 1.498 59.812 58.200 0.191 0.000 1.018 356 S CB -0.496 62.796 63.200 0.154 0.000 0.876 356 S HN 0.476 nan 8.310 nan 0.000 0.448 357 L N 2.408 123.766 121.223 0.226 0.000 2.012 357 L HA -0.114 4.226 4.340 -0.000 0.000 0.210 357 L C 2.364 179.355 176.870 0.202 0.000 1.073 357 L CA 2.237 57.204 54.840 0.212 0.000 0.748 357 L CB -1.080 41.045 42.059 0.109 0.000 0.891 357 L HN 0.411 nan 8.230 nan 0.000 0.431 358 S N -2.069 113.716 115.700 0.141 0.000 2.428 358 S HA -0.230 4.240 4.470 -0.000 0.000 0.230 358 S C 2.000 176.643 174.600 0.073 0.000 1.014 358 S CA 0.891 59.141 58.200 0.083 0.000 0.957 358 S CB -1.146 62.085 63.200 0.050 0.000 0.784 358 S HN 0.579 nan 8.310 nan 0.000 0.499 359 Y N 2.150 122.436 120.300 -0.023 0.000 2.089 359 Y HA -0.100 4.450 4.550 -0.000 0.000 0.282 359 Y C 1.758 177.551 175.900 -0.180 0.000 1.139 359 Y CA 1.348 59.356 58.100 -0.153 0.000 1.123 359 Y CB -0.794 37.514 38.460 -0.254 0.000 0.980 359 Y HN 0.222 nan 8.280 nan 0.000 0.493 360 F N -0.109 119.845 119.950 0.006 0.000 2.293 360 F HA -0.177 4.350 4.527 -0.000 0.000 0.300 360 F C 2.397 178.138 175.800 -0.098 0.000 1.086 360 F CA 1.742 59.688 58.000 -0.089 0.000 1.375 360 F CB -0.825 38.203 39.000 0.047 0.000 1.045 360 F HN 0.012 nan 8.300 nan 0.000 0.516 361 T N 0.642 115.257 114.554 0.101 0.000 2.701 361 T HA -0.136 4.214 4.350 -0.000 0.000 0.263 361 T C 2.133 176.797 174.700 -0.060 0.000 1.040 361 T CA 1.387 63.504 62.100 0.028 0.000 1.147 361 T CB -0.446 68.436 68.868 0.023 0.000 0.865 361 T HN 0.154 nan 8.240 nan 0.000 0.426 362 I N 0.857 121.346 120.570 -0.134 0.000 2.163 362 I HA -0.176 3.994 4.170 -0.000 0.000 0.243 362 I C 2.337 178.345 176.117 -0.182 0.000 1.085 362 I CA 1.388 62.542 61.300 -0.244 0.000 1.347 362 I CB -0.450 37.356 38.000 -0.322 0.000 1.044 362 I HN 0.194 nan 8.210 nan 0.000 0.408 363 L N -0.056 121.075 121.223 -0.153 0.000 2.056 363 L HA -0.179 4.161 4.340 -0.000 0.000 0.207 363 L C 2.444 179.327 176.870 0.022 0.000 1.078 363 L CA 1.274 56.096 54.840 -0.029 0.000 0.749 363 L CB -0.371 41.547 42.059 -0.235 0.000 0.901 363 L HN 0.262 nan 8.230 nan 0.000 0.433 364 L N -1.112 120.117 121.223 0.010 0.000 2.270 364 L HA -0.052 4.288 4.340 -0.000 0.000 0.210 364 L C 1.984 178.875 176.870 0.035 0.000 1.104 364 L CA 0.916 55.783 54.840 0.045 0.000 0.804 364 L CB 0.098 42.203 42.059 0.078 0.000 0.937 364 L HN 0.235 nan 8.230 nan 0.000 0.450 365 I N -1.956 118.623 120.570 0.015 0.000 3.650 365 I HA -0.066 4.104 4.170 -0.000 0.000 0.261 365 I C 2.001 178.111 176.117 -0.012 0.000 1.154 365 I CA 0.086 61.389 61.300 0.005 0.000 1.418 365 I CB 0.061 38.060 38.000 -0.002 0.000 1.539 365 I HN -0.033 nan 8.210 nan 0.000 0.449 366 L N 0.503 121.689 121.223 -0.061 0.000 1.989 366 L HA -0.201 4.139 4.340 -0.000 0.000 0.211 366 L C 2.628 179.453 176.870 -0.075 0.000 1.071 366 L CA 1.918 56.693 54.840 -0.109 0.000 0.749 366 L CB -0.694 41.238 42.059 -0.213 0.000 0.890 366 L HN 0.175 nan 8.230 nan 0.000 0.431 367 F N 0.619 120.527 119.950 -0.069 0.000 2.065 367 F HA -0.193 4.334 4.527 -0.000 0.000 0.298 367 F C 0.110 175.859 175.800 -0.085 0.000 1.112 367 F CA 1.655 59.606 58.000 -0.082 0.000 1.212 367 F CB -1.384 37.554 39.000 -0.103 0.000 0.975 367 F HN 0.150 nan 8.300 nan 0.000 0.476 368 P HA -0.102 nan 4.420 nan 0.000 0.217 368 P C 1.403 178.716 177.300 0.022 0.000 1.151 368 P CA 1.774 64.898 63.100 0.040 0.000 0.828 368 P CB -0.303 31.414 31.700 0.029 0.000 0.788 369 T N 1.181 115.748 114.554 0.022 0.000 2.622 369 T HA -0.112 4.238 4.350 -0.000 0.000 0.266 369 T C 1.934 176.639 174.700 0.007 0.000 1.047 369 T CA 1.226 63.330 62.100 0.007 0.000 1.159 369 T CB -0.669 68.197 68.868 -0.003 0.000 0.863 369 T HN -0.060 nan 8.240 nan 0.000 0.422 370 I N 1.663 122.239 120.570 0.011 0.000 2.264 370 I HA -0.115 4.055 4.170 -0.000 0.000 0.248 370 I C 2.873 179.003 176.117 0.020 0.000 1.111 370 I CA 1.338 62.647 61.300 0.014 0.000 1.382 370 I CB -1.913 36.095 38.000 0.013 0.000 1.060 370 I HN 0.335 nan 8.210 nan 0.000 0.418 371 G N 0.168 108.980 108.800 0.020 0.000 2.440 371 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.218 371 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.218 371 G C 1.706 176.588 174.900 -0.031 0.000 1.154 371 G CA 1.464 46.544 45.100 -0.032 0.000 0.767 371 G HN 0.332 nan 8.290 nan 0.000 0.552 372 T N 0.884 115.428 114.554 -0.017 0.000 2.737 372 T HA -0.089 4.261 4.350 -0.000 0.000 0.265 372 T C 2.237 176.943 174.700 0.011 0.000 1.038 372 T CA 1.110 63.207 62.100 -0.004 0.000 1.144 372 T CB -0.244 68.624 68.868 -0.000 0.000 0.866 372 T HN 0.124 nan 8.240 nan 0.000 0.434 373 L N 1.485 122.714 121.223 0.009 0.000 2.042 373 L HA -0.057 4.283 4.340 -0.000 0.000 0.210 373 L C 2.207 179.089 176.870 0.019 0.000 1.076 373 L CA 1.827 56.674 54.840 0.013 0.000 0.749 373 L CB -0.659 41.405 42.059 0.008 0.000 0.893 373 L HN 0.267 nan 8.230 nan 0.000 0.432 374 E N -0.841 119.372 120.200 0.021 0.000 2.106 374 E HA -0.186 4.164 4.350 -0.000 0.000 0.192 374 E C 1.872 178.504 176.600 0.052 0.000 0.984 374 E CA 0.968 57.387 56.400 0.032 0.000 0.806 374 E CB -0.071 29.646 29.700 0.030 0.000 0.750 374 E HN 0.534 nan 8.360 nan 0.000 0.458 375 N N 0.935 119.671 118.700 0.061 0.000 2.166 375 N HA -0.148 4.592 4.740 -0.000 0.000 0.186 375 N C 1.440 177.018 175.510 0.114 0.000 1.019 375 N CA 1.047 54.170 53.050 0.123 0.000 0.856 375 N CB -0.050 38.496 38.487 0.097 0.000 0.993 375 N HN 0.147 nan 8.380 nan 0.000 0.426 376 K N 0.301 120.737 120.400 0.061 0.000 2.097 376 K HA 0.062 4.382 4.320 -0.000 0.000 0.205 376 K C 1.874 178.478 176.600 0.006 0.000 1.050 376 K CA 0.783 57.091 56.287 0.036 0.000 0.938 376 K CB -0.092 32.422 32.500 0.024 0.000 0.718 376 K HN 0.172 nan 8.250 nan 0.000 0.442 377 M N 0.537 120.141 119.600 0.007 0.000 2.549 377 M HA -0.069 4.411 4.480 -0.000 0.000 0.260 377 M C 1.450 177.726 176.300 -0.040 0.000 1.076 377 M CA 1.043 56.336 55.300 -0.011 0.000 1.090 377 M CB 0.135 32.736 32.600 0.001 0.000 1.418 377 M HN 0.090 nan 8.290 nan 0.000 0.486 378 L N -0.798 120.393 121.223 -0.053 0.000 2.607 378 L HA 0.130 4.470 4.340 -0.000 0.000 0.228 378 L C 0.318 176.993 176.870 -0.325 0.000 1.123 378 L CA -0.149 54.595 54.840 -0.159 0.000 0.890 378 L CB -0.059 41.941 42.059 -0.098 0.000 1.103 378 L HN 0.370 nan 8.230 nan 0.000 0.468 379 N N -0.605 117.986 118.700 -0.182 0.000 2.816 379 N HA -0.239 4.501 4.740 -0.000 0.000 0.247 379 N C -0.748 174.665 175.510 -0.161 0.000 1.100 379 N CA 0.589 53.543 53.050 -0.161 0.000 0.687 379 N CB -1.361 37.020 38.487 -0.176 0.000 1.003 379 N HN 0.356 nan 8.380 nan 0.000 0.554 380 Y N 0.000 120.298 120.300 -0.004 0.000 2.660 380 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 380 Y CA 0.000 58.099 58.100 -0.002 0.000 1.940 380 Y CB 0.000 38.459 38.460 -0.002 0.000 1.050 380 Y HN 0.000 nan 8.280 nan 0.000 0.758