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 3h1l_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 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 A N 2.129 124.952 122.820 0.004 0.000 2.258 2 A HA 0.750 5.070 4.320 -0.000 0.000 0.316 2 A C -1.549 176.040 177.584 0.008 0.000 1.279 2 A CA -1.075 50.967 52.037 0.008 0.000 0.876 2 A CB 0.091 19.098 19.000 0.012 0.000 1.170 2 A HN 0.635 nan 8.150 nan 0.000 0.520 3 P HA -0.144 nan 4.420 nan 0.000 0.208 3 P C 0.057 177.363 177.300 0.010 0.000 1.189 3 P CA 1.123 64.228 63.100 0.007 0.000 0.931 3 P CB -0.476 31.227 31.700 0.006 0.000 0.783 4 N N 0.233 118.940 118.700 0.012 0.000 2.453 4 N HA 0.033 4.773 4.740 -0.000 0.000 0.253 4 N C 0.624 176.148 175.510 0.024 0.000 1.252 4 N CA -0.180 52.879 53.050 0.015 0.000 0.917 4 N CB -0.103 38.392 38.487 0.013 0.000 1.117 4 N HN -0.020 nan 8.380 nan 0.000 0.442 5 I N -0.308 120.281 120.570 0.032 0.000 3.812 5 I HA 0.110 4.280 4.170 -0.000 0.000 0.319 5 I C 1.653 177.811 176.117 0.068 0.000 1.353 5 I CA 0.483 61.818 61.300 0.058 0.000 1.170 5 I CB -1.348 36.691 38.000 0.066 0.000 1.057 5 I HN 0.762 nan 8.210 nan 0.000 0.411 6 R N 1.245 121.766 120.500 0.036 0.000 2.225 6 R HA 0.095 4.435 4.340 -0.000 0.000 0.194 6 R C 1.447 177.758 176.300 0.019 0.000 0.957 6 R CA 0.440 56.549 56.100 0.015 0.000 1.042 6 R CB 0.531 30.831 30.300 0.000 0.000 1.004 6 R HN 0.169 nan 8.270 nan 0.000 0.509 7 K N -0.319 120.098 120.400 0.028 0.000 2.354 7 K HA 0.080 4.400 4.320 -0.000 0.000 0.194 7 K C 1.726 178.348 176.600 0.036 0.000 1.045 7 K CA 0.782 57.085 56.287 0.026 0.000 1.026 7 K CB 0.781 33.292 32.500 0.019 0.000 0.866 7 K HN 0.113 nan 8.250 nan 0.000 0.530 8 S N -0.322 115.409 115.700 0.051 0.000 2.444 8 S HA -0.017 4.453 4.470 -0.000 0.000 0.223 8 S C 0.910 175.564 174.600 0.089 0.000 1.054 8 S CA -0.142 58.089 58.200 0.051 0.000 0.947 8 S CB -0.515 62.704 63.200 0.031 0.000 0.850 8 S HN 0.228 nan 8.310 nan 0.000 0.527 9 H N 4.907 123.974 119.070 -0.006 0.000 3.223 9 H HA 0.076 4.632 4.556 -0.000 0.000 0.287 9 H C -2.025 173.299 175.328 -0.007 0.000 0.910 9 H CA -0.894 55.150 56.048 -0.007 0.000 1.406 9 H CB 0.542 30.299 29.762 -0.008 0.000 1.377 9 H HN 0.107 nan 8.280 nan 0.000 0.556 10 P HA -0.124 nan 4.420 nan 0.000 0.222 10 P C 1.268 178.658 177.300 0.150 0.000 1.142 10 P CA 1.101 64.308 63.100 0.177 0.000 0.788 10 P CB 0.352 32.117 31.700 0.108 0.000 0.767 11 L N -2.321 119.014 121.223 0.186 0.000 2.379 11 L HA 0.076 4.416 4.340 -0.000 0.000 0.190 11 L C 2.227 178.970 176.870 -0.211 0.000 1.111 11 L CA 0.443 55.231 54.840 -0.086 0.000 0.820 11 L CB -0.967 41.004 42.059 -0.145 0.000 1.046 11 L HN -0.158 nan 8.230 nan 0.000 0.485 12 L N 0.744 121.686 121.223 -0.467 0.000 2.187 12 L HA -0.239 4.101 4.340 -0.000 0.000 0.213 12 L C 2.537 179.338 176.870 -0.115 0.000 1.100 12 L CA 1.278 55.948 54.840 -0.283 0.000 0.765 12 L CB -0.640 41.232 42.059 -0.312 0.000 0.904 12 L HN 0.341 nan 8.230 nan 0.000 0.437 13 K N 0.384 120.751 120.400 -0.055 0.000 2.360 13 K HA -0.147 4.173 4.320 -0.000 0.000 0.201 13 K C 1.904 178.495 176.600 -0.016 0.000 1.046 13 K CA 1.088 57.371 56.287 -0.006 0.000 0.945 13 K CB 0.103 32.621 32.500 0.030 0.000 0.750 13 K HN 0.361 nan 8.250 nan 0.000 0.464 14 M N -0.225 119.354 119.600 -0.035 0.000 2.412 14 M HA -0.010 4.470 4.480 -0.000 0.000 0.263 14 M C 1.800 178.079 176.300 -0.036 0.000 1.122 14 M CA 0.563 55.847 55.300 -0.027 0.000 1.179 14 M CB -0.034 32.548 32.600 -0.031 0.000 1.335 14 M HN 0.011 nan 8.290 nan 0.000 0.465 15 I N 1.281 121.815 120.570 -0.060 0.000 2.264 15 I HA -0.278 3.892 4.170 -0.000 0.000 0.248 15 I C 2.088 178.175 176.117 -0.051 0.000 1.111 15 I CA 1.542 62.806 61.300 -0.061 0.000 1.382 15 I CB -0.935 37.019 38.000 -0.076 0.000 1.060 15 I HN 0.377 nan 8.210 nan 0.000 0.418 16 N N 0.428 119.101 118.700 -0.045 0.000 2.250 16 N HA -0.162 4.578 4.740 -0.000 0.000 0.181 16 N C 1.549 177.051 175.510 -0.014 0.000 1.017 16 N CA 1.077 54.111 53.050 -0.027 0.000 0.866 16 N CB -0.170 38.303 38.487 -0.023 0.000 0.985 16 N HN 0.174 nan 8.380 nan 0.000 0.429 17 N N -1.102 117.591 118.700 -0.011 0.000 2.461 17 N HA 0.061 4.801 4.740 -0.000 0.000 0.188 17 N C -0.296 175.216 175.510 0.003 0.000 1.134 17 N CA 0.474 53.524 53.050 -0.001 0.000 0.878 17 N CB 0.203 38.695 38.487 0.009 0.000 0.972 17 N HN 0.342 nan 8.380 nan 0.000 0.456 18 S N -1.697 114.001 115.700 -0.003 0.000 2.993 18 S HA 0.335 4.805 4.470 -0.000 0.000 0.257 18 S C 0.055 174.602 174.600 -0.089 0.000 0.997 18 S CA -0.500 57.728 58.200 0.047 0.000 1.191 18 S CB 0.286 63.587 63.200 0.169 0.000 1.143 18 S HN 0.075 nan 8.310 nan 0.000 0.655 19 L N 1.055 122.184 121.223 -0.156 0.000 2.342 19 L HA 0.441 4.781 4.340 -0.000 0.000 0.272 19 L C -0.533 176.285 176.870 -0.087 0.000 1.398 19 L CA 0.172 54.803 54.840 -0.348 0.000 0.651 19 L CB 0.369 42.228 42.059 -0.332 0.000 0.902 19 L HN 0.360 nan 8.230 nan 0.000 0.525 20 I N -1.523 119.095 120.570 0.079 0.000 4.929 20 I HA -0.051 4.119 4.170 -0.000 0.000 0.369 20 I C -0.004 176.220 176.117 0.177 0.000 0.712 20 I CA 0.345 61.766 61.300 0.202 0.000 1.572 20 I CB 0.758 38.790 38.000 0.054 0.000 3.110 20 I HN 0.132 nan 8.210 nan 0.000 0.959 21 D N 0.826 121.288 120.400 0.104 0.000 2.527 21 D HA 0.266 4.906 4.640 -0.000 0.000 0.224 21 D C -0.135 176.208 176.300 0.073 0.000 1.217 21 D CA -0.109 53.941 54.000 0.083 0.000 0.819 21 D CB 0.964 41.789 40.800 0.042 0.000 1.061 21 D HN -0.074 nan 8.370 nan 0.000 0.515 22 L N 1.883 123.154 121.223 0.079 0.000 2.455 22 L HA 0.301 4.641 4.340 -0.000 0.000 0.272 22 L C -2.395 174.534 176.870 0.098 0.000 1.174 22 L CA -1.350 53.503 54.840 0.022 0.000 0.869 22 L CB 0.405 42.422 42.059 -0.069 0.000 1.130 22 L HN -0.193 nan 8.230 nan 0.000 0.474 23 P HA 0.307 nan 4.420 nan 0.000 0.281 23 P C -1.401 175.949 177.300 0.085 0.000 1.286 23 P CA -0.086 63.057 63.100 0.072 0.000 0.772 23 P CB 1.000 32.719 31.700 0.030 0.000 0.862 24 A N 5.759 128.674 122.820 0.159 0.000 2.365 24 A HA 0.724 5.044 4.320 -0.000 0.000 0.318 24 A C -2.699 174.952 177.584 0.111 0.000 1.091 24 A CA -2.277 49.839 52.037 0.131 0.000 0.763 24 A CB 0.696 19.842 19.000 0.244 0.000 1.248 24 A HN 0.271 nan 8.150 nan 0.000 0.442 25 P HA 0.053 nan 4.420 nan 0.000 0.266 25 P C 0.926 178.238 177.300 0.021 0.000 1.195 25 P CA 0.282 63.356 63.100 -0.044 0.000 0.768 25 P CB 0.845 32.449 31.700 -0.161 0.000 0.838 26 S N 1.242 116.946 115.700 0.006 0.000 2.515 26 S HA -0.101 4.369 4.470 -0.000 0.000 0.231 26 S C 0.996 175.575 174.600 -0.034 0.000 0.987 26 S CA 0.513 58.706 58.200 -0.011 0.000 0.936 26 S CB -0.791 62.353 63.200 -0.093 0.000 0.766 26 S HN 0.572 nan 8.310 nan 0.000 0.528 27 N N 1.965 120.612 118.700 -0.088 0.000 2.389 27 N HA 0.157 4.897 4.740 -0.000 0.000 0.260 27 N C -0.022 175.332 175.510 -0.259 0.000 1.191 27 N CA -0.560 52.411 53.050 -0.131 0.000 0.885 27 N CB -0.420 37.996 38.487 -0.118 0.000 1.162 27 N HN 0.630 nan 8.380 nan 0.000 0.512 28 I N -0.291 120.082 120.570 -0.328 0.000 2.441 28 I HA 0.270 4.440 4.170 -0.000 0.000 0.287 28 I C 0.866 176.822 176.117 -0.269 0.000 1.049 28 I CA -0.899 59.992 61.300 -0.682 0.000 1.381 28 I CB 0.898 38.277 38.000 -1.035 0.000 1.409 28 I HN 0.027 nan 8.210 nan 0.000 0.523 29 S N 4.610 120.197 115.700 -0.188 0.000 2.640 29 S HA 0.466 4.936 4.470 -0.000 0.000 0.262 29 S C 1.381 176.098 174.600 0.194 0.000 1.232 29 S CA -0.185 58.079 58.200 0.107 0.000 0.988 29 S CB 1.350 64.722 63.200 0.286 0.000 1.034 29 S HN 0.853 nan 8.310 nan 0.000 0.569 30 A N -0.479 122.379 122.820 0.064 0.000 2.076 30 A HA -0.013 4.307 4.320 -0.000 0.000 0.220 30 A C 1.552 179.006 177.584 -0.215 0.000 1.160 30 A CA 1.000 52.955 52.037 -0.137 0.000 0.653 30 A CB -1.213 17.611 19.000 -0.292 0.000 0.801 30 A HN 0.902 nan 8.150 nan 0.000 0.455 31 W N -1.659 119.780 121.300 0.233 0.000 2.848 31 W HA -0.017 4.643 4.660 -0.000 0.000 0.241 31 W C 1.649 178.231 176.519 0.105 0.000 1.289 31 W CA -0.248 57.238 57.345 0.235 0.000 1.396 31 W CB -0.182 29.413 29.460 0.225 0.000 1.138 31 W HN 0.475 nan 8.180 nan 0.000 0.677 32 W N -0.375 120.954 121.300 0.048 0.000 3.211 32 W HA 0.035 4.694 4.660 -0.000 0.000 0.292 32 W C 0.712 177.218 176.519 -0.021 0.000 1.268 32 W CA 0.076 57.443 57.345 0.035 0.000 1.702 32 W CB -0.323 29.105 29.460 -0.053 0.000 1.092 32 W HN -0.110 nan 8.180 nan 0.000 0.643 33 N N 0.117 118.783 118.700 -0.058 0.000 2.515 33 N HA -0.074 4.666 4.740 -0.000 0.000 0.185 33 N C 1.049 176.409 175.510 -0.251 0.000 1.109 33 N CA 0.839 53.782 53.050 -0.178 0.000 0.903 33 N CB -0.522 37.766 38.487 -0.332 0.000 0.969 33 N HN -0.061 nan 8.380 nan 0.000 0.450 34 F N 0.019 120.049 119.950 0.133 0.000 2.456 34 F HA 0.181 4.708 4.527 -0.000 0.000 0.298 34 F C 2.375 178.170 175.800 -0.009 0.000 1.104 34 F CA 0.308 58.363 58.000 0.091 0.000 1.435 34 F CB -0.893 38.218 39.000 0.185 0.000 1.078 34 F HN 0.037 nan 8.300 nan 0.000 0.546 35 G N 0.157 109.087 108.800 0.216 0.000 2.459 35 G HA2 -0.314 3.645 3.960 -0.000 0.000 0.217 35 G HA3 -0.314 3.645 3.960 -0.000 0.000 0.217 35 G C 1.863 176.760 174.900 -0.006 0.000 1.183 35 G CA 1.456 46.599 45.100 0.071 0.000 0.776 35 G HN 0.434 nan 8.290 nan 0.000 0.552 36 S N 0.724 116.456 115.700 0.053 0.000 2.368 36 S HA -0.000 4.470 4.470 -0.000 0.000 0.225 36 S C 2.387 176.963 174.600 -0.041 0.000 1.030 36 S CA 1.220 59.437 58.200 0.028 0.000 0.999 36 S CB -0.484 62.771 63.200 0.091 0.000 0.844 36 S HN 0.283 nan 8.310 nan 0.000 0.459 37 L N 0.740 121.941 121.223 -0.037 0.000 2.083 37 L HA -0.049 4.291 4.340 -0.000 0.000 0.209 37 L C 2.699 179.442 176.870 -0.210 0.000 1.083 37 L CA 1.164 55.963 54.840 -0.067 0.000 0.752 37 L CB -0.657 41.426 42.059 0.040 0.000 0.899 37 L HN 0.312 nan 8.230 nan 0.000 0.433 38 L N -0.555 120.515 121.223 -0.254 0.000 2.046 38 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 38 L C 2.884 179.455 176.870 -0.499 0.000 1.077 38 L CA 1.183 55.721 54.840 -0.503 0.000 0.747 38 L CB -0.639 41.146 42.059 -0.458 0.000 0.896 38 L HN 0.256 nan 8.230 nan 0.000 0.432 39 A N -0.271 122.386 122.820 -0.270 0.000 1.858 39 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 39 A C 2.289 179.760 177.584 -0.188 0.000 1.190 39 A CA 1.935 53.863 52.037 -0.182 0.000 0.617 39 A CB -0.933 18.014 19.000 -0.089 0.000 0.827 39 A HN 0.190 nan 8.150 nan 0.000 0.443 40 V N -0.699 119.118 119.914 -0.163 0.000 2.332 40 V HA -0.361 3.759 4.120 -0.000 0.000 0.248 40 V C 2.682 178.666 176.094 -0.182 0.000 1.055 40 V CA 2.025 64.247 62.300 -0.130 0.000 1.038 40 V CB -1.374 30.396 31.823 -0.090 0.000 0.651 40 V HN 0.719 nan 8.190 nan 0.000 0.450 41 C N -0.617 118.485 119.300 -0.329 0.000 2.393 41 C HA -0.207 4.253 4.460 -0.000 0.000 0.276 41 C C 2.667 177.499 174.990 -0.263 0.000 1.215 41 C CA 1.442 60.214 59.018 -0.410 0.000 1.743 41 C CB -1.167 26.006 27.740 -0.945 0.000 2.044 41 C HN 0.610 nan 8.230 nan 0.000 0.464 42 L N 0.600 121.635 121.223 -0.313 0.000 2.010 42 L HA -0.223 4.116 4.340 -0.000 0.000 0.219 42 L C 2.372 179.207 176.870 -0.059 0.000 1.077 42 L CA 2.288 57.099 54.840 -0.048 0.000 0.773 42 L CB -0.721 41.300 42.059 -0.063 0.000 0.892 42 L HN 0.248 nan 8.230 nan 0.000 0.436 43 M N -1.611 117.943 119.600 -0.077 0.000 2.132 43 M HA -0.115 4.365 4.480 -0.000 0.000 0.263 43 M C 2.183 178.463 176.300 -0.033 0.000 1.065 43 M CA 1.983 57.252 55.300 -0.052 0.000 1.122 43 M CB -1.979 30.596 32.600 -0.042 0.000 1.365 43 M HN 0.267 nan 8.290 nan 0.000 0.411 44 T N 0.418 114.957 114.554 -0.025 0.000 2.777 44 T HA -0.127 4.223 4.350 -0.000 0.000 0.266 44 T C 1.982 176.719 174.700 0.061 0.000 1.040 44 T CA 0.999 63.110 62.100 0.019 0.000 1.141 44 T CB -0.078 68.814 68.868 0.041 0.000 0.868 44 T HN 0.278 nan 8.240 nan 0.000 0.444 45 Q N 0.677 120.516 119.800 0.064 0.000 2.020 45 Q HA 0.025 4.365 4.340 -0.000 0.000 0.202 45 Q C 2.481 178.540 176.000 0.099 0.000 0.982 45 Q CA 1.297 57.176 55.803 0.126 0.000 0.838 45 Q CB -0.736 28.052 28.738 0.082 0.000 0.899 45 Q HN 0.518 nan 8.270 nan 0.000 0.423 46 I N 0.378 120.919 120.570 -0.048 0.000 2.151 46 I HA -0.316 3.854 4.170 -0.000 0.000 0.243 46 I C 2.283 178.334 176.117 -0.111 0.000 1.080 46 I CA 0.784 61.982 61.300 -0.171 0.000 1.339 46 I CB -0.266 37.599 38.000 -0.226 0.000 1.039 46 I HN 0.168 nan 8.210 nan 0.000 0.409 47 L N 0.564 121.760 121.223 -0.045 0.000 1.961 47 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 47 L C 2.834 179.681 176.870 -0.039 0.000 1.072 47 L CA 2.705 57.528 54.840 -0.029 0.000 0.749 47 L CB -1.182 40.871 42.059 -0.011 0.000 0.889 47 L HN 0.463 nan 8.230 nan 0.000 0.432 48 T N -3.208 111.343 114.554 -0.005 0.000 2.803 48 T HA -0.127 4.223 4.350 -0.000 0.000 0.269 48 T C 1.957 176.533 174.700 -0.207 0.000 1.052 48 T CA 1.093 63.178 62.100 -0.026 0.000 1.136 48 T CB -1.576 67.355 68.868 0.105 0.000 0.864 48 T HN 0.431 nan 8.240 nan 0.000 0.467 49 G N 1.911 110.539 108.800 -0.287 0.000 2.480 49 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.216 49 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.216 49 G C 1.525 176.239 174.900 -0.310 0.000 1.200 49 G CA 0.946 45.722 45.100 -0.539 0.000 0.782 49 G HN 0.526 nan 8.290 nan 0.000 0.554 50 L N -0.053 121.041 121.223 -0.215 0.000 1.990 50 L HA -0.121 4.219 4.340 -0.000 0.000 0.213 50 L C 2.972 179.835 176.870 -0.012 0.000 1.072 50 L CA 0.871 55.644 54.840 -0.112 0.000 0.755 50 L CB -0.584 41.454 42.059 -0.035 0.000 0.889 50 L HN 0.178 nan 8.230 nan 0.000 0.432 51 L N -0.643 120.575 121.223 -0.009 0.000 2.051 51 L HA -0.306 4.034 4.340 -0.000 0.000 0.214 51 L C 2.509 179.459 176.870 0.135 0.000 1.076 51 L CA 1.475 56.350 54.840 0.059 0.000 0.758 51 L CB -0.459 41.617 42.059 0.028 0.000 0.890 51 L HN 0.294 nan 8.230 nan 0.000 0.433 52 L N -1.158 120.089 121.223 0.041 0.000 2.044 52 L HA -0.133 4.207 4.340 -0.000 0.000 0.205 52 L C 2.810 179.797 176.870 0.194 0.000 1.075 52 L CA 1.005 55.905 54.840 0.100 0.000 0.747 52 L CB -0.790 41.235 42.059 -0.058 0.000 0.903 52 L HN 0.240 nan 8.230 nan 0.000 0.435 53 A N -0.081 122.836 122.820 0.162 0.000 2.084 53 A HA -0.212 4.108 4.320 -0.000 0.000 0.221 53 A C 2.108 179.865 177.584 0.289 0.000 1.161 53 A CA 1.558 53.807 52.037 0.352 0.000 0.653 53 A CB -0.565 18.660 19.000 0.376 0.000 0.802 53 A HN 0.433 nan 8.150 nan 0.000 0.457 54 M N -1.469 118.216 119.600 0.141 0.000 2.682 54 M HA 0.034 4.514 4.480 -0.000 0.000 0.235 54 M C 0.639 176.714 176.300 -0.376 0.000 1.114 54 M CA 0.803 56.057 55.300 -0.075 0.000 1.053 54 M CB -0.112 32.399 32.600 -0.149 0.000 1.599 54 M HN 0.581 nan 8.290 nan 0.000 0.520 55 H N -3.567 115.590 119.070 0.145 0.000 3.787 55 H HA 0.156 4.712 4.556 -0.000 0.000 0.262 55 H C -0.385 175.015 175.328 0.119 0.000 1.181 55 H CA -0.422 55.702 56.048 0.126 0.000 1.159 55 H CB 0.615 30.475 29.762 0.163 0.000 1.563 55 H HN 0.196 nan 8.280 nan 0.000 0.699 56 Y N 1.529 121.874 120.300 0.074 0.000 2.298 56 Y HA 0.442 4.991 4.550 -0.000 0.000 0.329 56 Y C -0.199 175.601 175.900 -0.167 0.000 1.293 56 Y CA 0.021 58.096 58.100 -0.042 0.000 1.388 56 Y CB 1.140 39.563 38.460 -0.062 0.000 1.309 56 Y HN -0.107 nan 8.280 nan 0.000 0.544 57 T N 4.144 118.062 114.554 -1.060 0.000 3.176 57 T HA 0.432 4.782 4.350 -0.000 0.000 0.337 57 T C -0.907 173.124 174.700 -1.115 0.000 0.957 57 T CA -0.347 61.256 62.100 -0.827 0.000 1.092 57 T CB 0.155 68.748 68.868 -0.459 0.000 1.018 57 T HN 0.818 nan 8.240 nan 0.000 0.473 58 A N 3.366 125.574 122.820 -1.020 0.000 2.898 58 A HA 0.435 4.755 4.320 -0.000 0.000 0.288 58 A C 0.237 177.568 177.584 -0.422 0.000 1.771 58 A CA 0.201 51.859 52.037 -0.631 0.000 1.383 58 A CB -0.700 18.113 19.000 -0.311 0.000 1.028 58 A HN 0.797 nan 8.150 nan 0.000 0.595 59 D N 0.654 120.779 120.400 -0.458 0.000 2.871 59 D HA 0.264 4.904 4.640 -0.000 0.000 0.209 59 D C 1.228 177.278 176.300 -0.418 0.000 1.292 59 D CA 0.244 54.021 54.000 -0.372 0.000 0.869 59 D CB 0.880 41.513 40.800 -0.278 0.000 1.663 59 D HN 0.260 nan 8.370 nan 0.000 0.557 60 T N 0.592 114.844 114.554 -0.504 0.000 2.620 60 T HA -0.291 4.059 4.350 -0.000 0.000 0.267 60 T C 1.838 176.422 174.700 -0.194 0.000 1.044 60 T CA 1.888 63.667 62.100 -0.535 0.000 1.161 60 T CB -0.751 67.925 68.868 -0.321 0.000 0.862 60 T HN 0.441 nan 8.240 nan 0.000 0.438 61 S N 0.537 116.156 115.700 -0.136 0.000 2.603 61 S HA 0.237 4.707 4.470 -0.000 0.000 0.229 61 S C 1.440 176.004 174.600 -0.060 0.000 0.972 61 S CA 0.328 58.490 58.200 -0.063 0.000 0.935 61 S CB -0.561 62.602 63.200 -0.062 0.000 0.769 61 S HN 0.633 nan 8.310 nan 0.000 0.536 62 L N -1.287 119.871 121.223 -0.108 0.000 3.500 62 L HA 0.410 4.750 4.340 -0.000 0.000 0.320 62 L C 2.272 179.067 176.870 -0.125 0.000 1.205 62 L CA 0.502 55.278 54.840 -0.108 0.000 1.117 62 L CB -0.318 41.639 42.059 -0.168 0.000 1.542 62 L HN 0.290 nan 8.230 nan 0.000 0.622 63 A N 0.858 123.592 122.820 -0.143 0.000 1.841 63 A HA -0.263 4.057 4.320 -0.000 0.000 0.216 63 A C 1.960 179.633 177.584 0.148 0.000 1.199 63 A CA 1.867 53.846 52.037 -0.097 0.000 0.621 63 A CB -0.855 18.144 19.000 -0.001 0.000 0.835 63 A HN 0.335 nan 8.150 nan 0.000 0.445 64 F N 2.032 122.055 119.950 0.121 0.000 2.087 64 F HA -0.279 4.248 4.527 -0.000 0.000 0.299 64 F C 2.783 178.640 175.800 0.094 0.000 1.100 64 F CA 2.498 60.576 58.000 0.130 0.000 1.226 64 F CB -0.198 38.878 39.000 0.127 0.000 0.983 64 F HN 0.318 nan 8.300 nan 0.000 0.479 65 S N -0.723 115.142 115.700 0.275 0.000 2.453 65 S HA -0.151 4.318 4.470 -0.000 0.000 0.231 65 S C 2.120 176.768 174.600 0.079 0.000 1.005 65 S CA 0.789 59.090 58.200 0.169 0.000 0.949 65 S CB -1.032 62.265 63.200 0.162 0.000 0.774 65 S HN 0.559 nan 8.310 nan 0.000 0.510 66 S N 2.085 117.807 115.700 0.036 0.000 2.355 66 S HA -0.044 4.426 4.470 -0.000 0.000 0.222 66 S C 1.854 176.533 174.600 0.133 0.000 1.031 66 S CA 0.989 59.209 58.200 0.034 0.000 0.993 66 S CB -1.076 62.078 63.200 -0.077 0.000 0.859 66 S HN 0.365 nan 8.310 nan 0.000 0.453 67 V N 2.829 122.802 119.914 0.097 0.000 2.343 67 V HA -0.090 4.030 4.120 -0.000 0.000 0.247 67 V C 3.174 179.263 176.094 -0.009 0.000 1.051 67 V CA 1.623 63.959 62.300 0.061 0.000 1.036 67 V CB -1.628 30.181 31.823 -0.024 0.000 0.654 67 V HN 0.673 nan 8.190 nan 0.000 0.451 68 A N -0.235 122.535 122.820 -0.085 0.000 1.902 68 A HA -0.280 4.040 4.320 -0.000 0.000 0.217 68 A C 2.293 179.908 177.584 0.051 0.000 1.181 68 A CA 1.960 53.962 52.037 -0.058 0.000 0.623 68 A CB -0.861 18.099 19.000 -0.066 0.000 0.818 68 A HN 0.729 nan 8.150 nan 0.000 0.443 69 H N 0.124 119.194 119.070 -0.001 0.000 2.326 69 H HA -0.097 4.459 4.556 -0.000 0.000 0.301 69 H C 1.859 177.187 175.328 0.001 0.000 1.081 69 H CA 2.087 58.144 56.048 0.014 0.000 1.334 69 H CB -0.657 29.119 29.762 0.024 0.000 1.385 69 H HN 0.366 nan 8.280 nan 0.000 0.504 70 T N 0.458 115.094 114.554 0.138 0.000 2.760 70 T HA -0.182 4.168 4.350 -0.000 0.000 0.269 70 T C 2.363 177.008 174.700 -0.091 0.000 1.047 70 T CA 1.511 63.611 62.100 -0.001 0.000 1.139 70 T CB -0.514 68.404 68.868 0.083 0.000 0.855 70 T HN 0.483 nan 8.240 nan 0.000 0.471 71 C N 0.653 119.942 119.300 -0.018 0.000 2.564 71 C HA 0.143 4.603 4.460 -0.000 0.000 0.281 71 C C 2.745 177.763 174.990 0.047 0.000 1.314 71 C CA -0.036 59.017 59.018 0.060 0.000 1.706 71 C CB -0.737 27.068 27.740 0.108 0.000 2.109 71 C HN 0.526 nan 8.230 nan 0.000 0.502 72 R N 1.350 121.838 120.500 -0.019 0.000 2.189 72 R HA 0.005 4.345 4.340 -0.000 0.000 0.218 72 R C 1.398 177.636 176.300 -0.104 0.000 1.074 72 R CA 1.018 57.096 56.100 -0.036 0.000 0.991 72 R CB -0.126 30.162 30.300 -0.020 0.000 0.883 72 R HN 0.604 nan 8.270 nan 0.000 0.457 73 N N -0.397 118.156 118.700 -0.245 0.000 2.606 73 N HA 0.037 4.777 4.740 -0.000 0.000 0.208 73 N C 0.089 175.434 175.510 -0.275 0.000 1.046 73 N CA 0.173 53.041 53.050 -0.303 0.000 0.891 73 N CB 0.269 38.440 38.487 -0.527 0.000 1.344 73 N HN -0.153 nan 8.380 nan 0.000 0.437 74 V N 3.988 123.684 119.914 -0.362 0.000 2.557 74 V HA -0.070 4.050 4.120 -0.000 0.000 0.301 74 V C 0.775 176.751 176.094 -0.197 0.000 1.026 74 V CA 0.228 62.349 62.300 -0.297 0.000 1.137 74 V CB 0.023 31.558 31.823 -0.481 0.000 0.917 74 V HN 0.229 nan 8.190 nan 0.000 0.484 75 Q N 4.593 124.296 119.800 -0.162 0.000 2.247 75 Q HA 0.020 4.359 4.340 -0.000 0.000 0.288 75 Q C 0.261 176.133 176.000 -0.213 0.000 1.079 75 Q CA 0.366 56.036 55.803 -0.222 0.000 0.932 75 Q CB -0.063 28.581 28.738 -0.158 0.000 1.133 75 Q HN 0.826 nan 8.270 nan 0.000 0.377 76 Y N 0.261 120.481 120.300 -0.134 0.000 4.753 76 Y HA -0.347 4.203 4.550 -0.000 0.000 0.232 76 Y C 1.561 177.178 175.900 -0.471 0.000 1.029 76 Y CA 0.164 58.015 58.100 -0.415 0.000 1.996 76 Y CB -1.615 36.655 38.460 -0.316 0.000 1.602 76 Y HN 0.903 nan 8.280 nan 0.000 0.621 77 G N 0.943 109.631 108.800 -0.186 0.000 2.446 77 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.217 77 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.217 77 G C 1.322 176.169 174.900 -0.089 0.000 1.168 77 G CA 1.127 46.142 45.100 -0.142 0.000 0.771 77 G HN 0.800 nan 8.290 nan 0.000 0.551 78 W N 0.787 122.082 121.300 -0.008 0.000 2.321 78 W HA -0.116 4.544 4.660 -0.000 0.000 0.306 78 W C 1.806 178.357 176.519 0.052 0.000 1.217 78 W CA 0.988 58.346 57.345 0.021 0.000 1.257 78 W CB -1.149 28.319 29.460 0.014 0.000 1.145 78 W HN 0.212 nan 8.180 nan 0.000 0.509 79 L N 1.644 122.297 121.223 -0.951 0.000 2.056 79 L HA -0.064 4.276 4.340 -0.000 0.000 0.207 79 L C 2.572 179.244 176.870 -0.330 0.000 1.078 79 L CA 1.805 56.084 54.840 -0.936 0.000 0.749 79 L CB -0.948 40.318 42.059 -1.321 0.000 0.901 79 L HN -0.066 nan 8.230 nan 0.000 0.433 80 I N -0.912 119.505 120.570 -0.255 0.000 2.179 80 I HA -0.245 3.925 4.170 -0.000 0.000 0.242 80 I C 2.674 178.802 176.117 0.018 0.000 1.088 80 I CA 0.839 62.080 61.300 -0.098 0.000 1.357 80 I CB -0.488 37.463 38.000 -0.082 0.000 1.051 80 I HN 0.290 nan 8.210 nan 0.000 0.409 81 R N 1.594 122.118 120.500 0.039 0.000 2.094 81 R HA -0.185 4.154 4.340 -0.000 0.000 0.239 81 R C 1.834 178.242 176.300 0.179 0.000 1.137 81 R CA 2.011 58.183 56.100 0.120 0.000 0.943 81 R CB -1.101 29.271 30.300 0.120 0.000 0.850 81 R HN 0.509 nan 8.270 nan 0.000 0.433 82 N N 0.243 119.045 118.700 0.171 0.000 2.000 82 N HA -0.212 4.528 4.740 -0.000 0.000 0.198 82 N C 2.073 177.707 175.510 0.206 0.000 1.057 82 N CA 1.762 54.934 53.050 0.203 0.000 0.858 82 N CB -0.335 38.277 38.487 0.208 0.000 1.057 82 N HN 0.119 nan 8.380 nan 0.000 0.423 83 L N 0.246 121.541 121.223 0.120 0.000 2.034 83 L HA -0.293 4.047 4.340 -0.000 0.000 0.217 83 L C 2.538 179.604 176.870 0.326 0.000 1.077 83 L CA 1.523 56.463 54.840 0.166 0.000 0.769 83 L CB -0.708 41.370 42.059 0.032 0.000 0.890 83 L HN 0.362 nan 8.230 nan 0.000 0.435 84 H N -0.416 118.748 119.070 0.157 0.000 2.321 84 H HA -0.136 4.420 4.556 -0.000 0.000 0.300 84 H C 2.109 177.552 175.328 0.191 0.000 1.087 84 H CA 1.711 57.849 56.048 0.150 0.000 1.319 84 H CB -0.025 29.797 29.762 0.099 0.000 1.379 84 H HN 0.320 nan 8.280 nan 0.000 0.501 85 A N 0.022 122.979 122.820 0.230 0.000 1.898 85 A HA -0.168 4.152 4.320 -0.000 0.000 0.216 85 A C 2.147 179.885 177.584 0.257 0.000 1.181 85 A CA 1.831 53.987 52.037 0.198 0.000 0.620 85 A CB -0.493 18.649 19.000 0.235 0.000 0.819 85 A HN 0.633 nan 8.150 nan 0.000 0.442 86 N N -0.365 118.553 118.700 0.363 0.000 2.409 86 N HA 0.053 4.793 4.740 -0.000 0.000 0.179 86 N C 1.677 177.439 175.510 0.420 0.000 1.032 86 N CA 0.750 54.104 53.050 0.508 0.000 0.898 86 N CB -0.156 38.734 38.487 0.672 0.000 0.971 86 N HN 0.459 nan 8.380 nan 0.000 0.441 87 G N 0.585 109.559 108.800 0.290 0.000 2.408 87 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.217 87 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.217 87 G C 1.605 176.526 174.900 0.035 0.000 1.150 87 G CA 0.751 45.843 45.100 -0.013 0.000 0.776 87 G HN 0.352 nan 8.290 nan 0.000 0.542 88 A N 0.985 123.824 122.820 0.033 0.000 1.917 88 A HA -0.070 4.250 4.320 -0.000 0.000 0.219 88 A C 2.716 180.310 177.584 0.017 0.000 1.182 88 A CA 2.482 54.490 52.037 -0.047 0.000 0.633 88 A CB -0.617 18.357 19.000 -0.043 0.000 0.819 88 A HN 0.343 nan 8.150 nan 0.000 0.448 89 S N -0.970 114.850 115.700 0.201 0.000 2.345 89 S HA -0.044 4.426 4.470 -0.000 0.000 0.219 89 S C 1.587 176.333 174.600 0.244 0.000 1.031 89 S CA 1.275 59.688 58.200 0.355 0.000 0.984 89 S CB -0.573 63.018 63.200 0.652 0.000 0.874 89 S HN 0.506 nan 8.310 nan 0.000 0.451 90 F N 0.859 120.836 119.950 0.044 0.000 2.333 90 F HA -0.013 4.514 4.527 -0.000 0.000 0.300 90 F C 1.884 177.632 175.800 -0.086 0.000 1.083 90 F CA 0.446 58.394 58.000 -0.086 0.000 1.395 90 F CB -0.468 38.246 39.000 -0.476 0.000 1.056 90 F HN 0.133 nan 8.300 nan 0.000 0.529 91 F N -0.445 119.409 119.950 -0.161 0.000 2.084 91 F HA -0.180 4.346 4.527 -0.000 0.000 0.296 91 F C 2.120 177.636 175.800 -0.473 0.000 1.111 91 F CA 1.397 59.193 58.000 -0.340 0.000 1.224 91 F CB -0.988 37.727 39.000 -0.475 0.000 0.991 91 F HN -0.102 nan 8.300 nan 0.000 0.471 92 F N 0.063 119.874 119.950 -0.231 0.000 2.186 92 F HA -0.189 4.338 4.527 -0.000 0.000 0.299 92 F C 2.362 177.904 175.800 -0.431 0.000 1.090 92 F CA 1.298 58.935 58.000 -0.604 0.000 1.307 92 F CB -0.576 37.830 39.000 -0.991 0.000 1.019 92 F HN -0.084 nan 8.300 nan 0.000 0.489 93 I N -1.038 119.624 120.570 0.153 0.000 2.099 93 I HA -0.381 3.789 4.170 -0.000 0.000 0.239 93 I C 2.506 178.622 176.117 -0.001 0.000 1.066 93 I CA 1.249 62.669 61.300 0.201 0.000 1.324 93 I CB -0.797 37.206 38.000 0.004 0.000 1.037 93 I HN 0.207 nan 8.210 nan 0.000 0.401 94 C N 0.583 119.840 119.300 -0.071 0.000 2.398 94 C HA -0.220 4.240 4.460 -0.000 0.000 0.276 94 C C 2.808 177.689 174.990 -0.181 0.000 1.222 94 C CA 0.896 59.820 59.018 -0.156 0.000 1.746 94 C CB -0.825 26.888 27.740 -0.046 0.000 2.039 94 C HN 0.498 nan 8.230 nan 0.000 0.470 95 I N -0.301 120.161 120.570 -0.180 0.000 2.361 95 I HA -0.193 3.977 4.170 -0.000 0.000 0.251 95 I C 2.051 178.152 176.117 -0.027 0.000 1.133 95 I CA 1.685 62.890 61.300 -0.158 0.000 1.413 95 I CB -0.189 37.623 38.000 -0.313 0.000 1.073 95 I HN 0.196 nan 8.210 nan 0.000 0.424 96 F N 0.733 120.687 119.950 0.006 0.000 2.146 96 F HA -0.138 4.389 4.527 -0.000 0.000 0.298 96 F C 2.213 177.999 175.800 -0.022 0.000 1.096 96 F CA 1.231 59.237 58.000 0.011 0.000 1.275 96 F CB -1.005 38.027 39.000 0.053 0.000 1.008 96 F HN -0.000 nan 8.300 nan 0.000 0.480 97 L N -1.186 120.064 121.223 0.045 0.000 2.056 97 L HA -0.220 4.120 4.340 -0.000 0.000 0.207 97 L C 2.460 179.364 176.870 0.056 0.000 1.078 97 L CA 1.572 56.380 54.840 -0.053 0.000 0.749 97 L CB -1.087 40.587 42.059 -0.642 0.000 0.901 97 L HN 0.136 nan 8.230 nan 0.000 0.433 98 H N 0.723 119.735 119.070 -0.097 0.000 2.353 98 H HA -0.198 4.358 4.556 -0.000 0.000 0.298 98 H C 2.170 177.554 175.328 0.095 0.000 1.103 98 H CA 2.066 58.165 56.048 0.084 0.000 1.293 98 H CB -0.043 29.755 29.762 0.060 0.000 1.372 98 H HN 0.201 nan 8.280 nan 0.000 0.501 99 I N -0.552 120.102 120.570 0.140 0.000 2.202 99 I HA -0.177 3.993 4.170 -0.000 0.000 0.242 99 I C 2.805 179.026 176.117 0.172 0.000 1.091 99 I CA 1.096 62.465 61.300 0.116 0.000 1.368 99 I CB -0.820 37.258 38.000 0.130 0.000 1.058 99 I HN 0.460 nan 8.210 nan 0.000 0.410 100 G N 1.252 110.149 108.800 0.161 0.000 2.491 100 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.218 100 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.218 100 G C 1.801 176.781 174.900 0.132 0.000 1.180 100 G CA 0.760 45.972 45.100 0.187 0.000 0.774 100 G HN 0.188 nan 8.290 nan 0.000 0.562 101 R N 1.283 121.820 120.500 0.062 0.000 2.112 101 R HA -0.119 4.221 4.340 -0.000 0.000 0.242 101 R C 2.714 179.028 176.300 0.023 0.000 1.137 101 R CA 2.410 58.513 56.100 0.005 0.000 0.944 101 R CB -1.469 28.800 30.300 -0.051 0.000 0.857 101 R HN 0.304 nan 8.270 nan 0.000 0.435 102 G N 1.572 110.370 108.800 -0.003 0.000 2.476 102 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.218 102 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.218 102 G C 1.546 176.525 174.900 0.132 0.000 1.164 102 G CA 0.912 46.062 45.100 0.082 0.000 0.768 102 G HN 0.376 nan 8.290 nan 0.000 0.560 103 L N -0.580 120.787 121.223 0.241 0.000 1.994 103 L HA -0.017 4.323 4.340 -0.000 0.000 0.208 103 L C 2.537 179.426 176.870 0.031 0.000 1.071 103 L CA 1.951 56.923 54.840 0.221 0.000 0.745 103 L CB -0.930 41.287 42.059 0.263 0.000 0.892 103 L HN 0.347 nan 8.230 nan 0.000 0.431 104 Y N -1.299 118.798 120.300 -0.337 0.000 2.274 104 Y HA -0.248 4.302 4.550 -0.000 0.000 0.290 104 Y C 1.107 176.562 175.900 -0.742 0.000 1.145 104 Y CA 1.643 59.210 58.100 -0.887 0.000 1.203 104 Y CB -0.077 37.515 38.460 -1.447 0.000 0.984 104 Y HN 0.318 nan 8.280 nan 0.000 0.533 105 Y N -0.315 119.860 120.300 -0.208 0.000 2.658 105 Y HA 0.328 4.878 4.550 -0.000 0.000 0.276 105 Y C 1.401 177.066 175.900 -0.391 0.000 1.167 105 Y CA -0.171 57.801 58.100 -0.214 0.000 1.230 105 Y CB 0.393 38.856 38.460 0.005 0.000 1.144 105 Y HN 0.105 nan 8.280 nan 0.000 0.529 106 G N 0.333 108.835 108.800 -0.496 0.000 2.395 106 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.300 106 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.300 106 G C 0.990 175.229 174.900 -1.102 0.000 0.998 106 G CA 0.888 45.266 45.100 -1.204 0.000 1.046 106 G HN 0.423 nan 8.290 nan 0.000 0.513 107 S N -0.835 114.414 115.700 -0.750 0.000 2.496 107 S HA 0.022 4.492 4.470 -0.000 0.000 0.224 107 S C 1.861 176.150 174.600 -0.518 0.000 0.996 107 S CA 1.169 59.035 58.200 -0.557 0.000 0.927 107 S CB -0.233 62.828 63.200 -0.232 0.000 0.774 107 S HN 0.879 nan 8.310 nan 0.000 0.524 108 Y N 0.527 120.520 120.300 -0.511 0.000 2.639 108 Y HA 0.216 4.766 4.550 -0.000 0.000 0.297 108 Y C 1.338 176.894 175.900 -0.573 0.000 1.151 108 Y CA 0.005 57.593 58.100 -0.853 0.000 1.335 108 Y CB -0.990 36.395 38.460 -1.792 0.000 0.994 108 Y HN 0.134 nan 8.280 nan 0.000 0.548 109 L N -0.520 120.342 121.223 -0.602 0.000 2.551 109 L HA -0.075 4.265 4.340 -0.000 0.000 0.228 109 L C 0.367 177.193 176.870 -0.074 0.000 1.153 109 L CA 0.369 54.988 54.840 -0.369 0.000 0.851 109 L CB -0.335 41.412 42.059 -0.520 0.000 0.959 109 L HN 0.254 nan 8.230 nan 0.000 0.451 110 Y N 0.689 120.904 120.300 -0.141 0.000 2.960 110 Y HA 0.101 4.651 4.550 -0.000 0.000 0.393 110 Y C 1.483 177.386 175.900 0.005 0.000 1.118 110 Y CA -1.110 56.965 58.100 -0.041 0.000 1.850 110 Y CB -0.874 37.588 38.460 0.003 0.000 1.827 110 Y HN 0.069 nan 8.280 nan 0.000 0.463 111 K N 0.184 120.650 120.400 0.110 0.000 2.097 111 K HA -0.354 3.966 4.320 -0.000 0.000 0.223 111 K C 1.415 178.060 176.600 0.075 0.000 1.049 111 K CA 2.709 59.037 56.287 0.068 0.000 0.956 111 K CB 0.096 32.594 32.500 -0.004 0.000 0.746 111 K HN 0.434 nan 8.250 nan 0.000 0.461 112 E N -0.393 119.738 120.200 -0.114 0.000 2.072 112 E HA -0.099 4.251 4.350 -0.000 0.000 0.191 112 E C 2.068 178.489 176.600 -0.299 0.000 0.985 112 E CA 1.616 57.742 56.400 -0.457 0.000 0.801 112 E CB -0.257 28.689 29.700 -1.257 0.000 0.750 112 E HN 0.279 nan 8.360 nan 0.000 0.452 113 T N 0.784 115.297 114.554 -0.068 0.000 2.720 113 T HA -0.199 4.151 4.350 -0.000 0.000 0.268 113 T C 1.242 176.117 174.700 0.292 0.000 1.037 113 T CA 1.210 63.367 62.100 0.094 0.000 1.144 113 T CB -0.343 68.571 68.868 0.076 0.000 0.864 113 T HN 0.394 nan 8.240 nan 0.000 0.444 114 W N 2.640 124.007 121.300 0.112 0.000 2.380 114 W HA -0.156 4.504 4.660 -0.000 0.000 0.317 114 W C 1.883 178.493 176.519 0.151 0.000 1.196 114 W CA 1.049 58.481 57.345 0.146 0.000 1.307 114 W CB -0.561 28.958 29.460 0.099 0.000 1.157 114 W HN 0.207 nan 8.180 nan 0.000 0.483 115 N N 0.258 119.155 118.700 0.329 0.000 2.094 115 N HA -0.206 4.534 4.740 -0.000 0.000 0.191 115 N C 1.764 177.394 175.510 0.200 0.000 1.023 115 N CA 3.049 56.292 53.050 0.322 0.000 0.857 115 N CB -1.095 37.570 38.487 0.296 0.000 1.013 115 N HN 0.320 nan 8.380 nan 0.000 0.426 116 T N -2.047 112.595 114.554 0.146 0.000 2.867 116 T HA -0.034 4.316 4.350 -0.000 0.000 0.268 116 T C 2.070 176.777 174.700 0.012 0.000 1.057 116 T CA 1.308 63.498 62.100 0.151 0.000 1.136 116 T CB -0.772 68.268 68.868 0.286 0.000 0.874 116 T HN 0.197 nan 8.240 nan 0.000 0.466 117 G N 1.595 110.373 108.800 -0.036 0.000 2.453 117 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.215 117 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.215 117 G C 1.650 176.352 174.900 -0.331 0.000 1.201 117 G CA 1.107 46.032 45.100 -0.291 0.000 0.784 117 G HN 0.466 nan 8.290 nan 0.000 0.545 118 V N 1.717 121.364 119.914 -0.444 0.000 2.317 118 V HA -0.230 3.890 4.120 -0.000 0.000 0.251 118 V C 2.841 178.800 176.094 -0.224 0.000 1.065 118 V CA 1.469 63.477 62.300 -0.486 0.000 1.049 118 V CB -0.465 30.832 31.823 -0.877 0.000 0.651 118 V HN 0.304 nan 8.190 nan 0.000 0.450 119 I N -0.634 119.915 120.570 -0.035 0.000 2.208 119 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 119 I C 2.408 178.503 176.117 -0.037 0.000 1.097 119 I CA 1.791 63.124 61.300 0.055 0.000 1.363 119 I CB -1.027 37.040 38.000 0.111 0.000 1.051 119 I HN 0.303 nan 8.210 nan 0.000 0.413 120 L N -0.146 121.013 121.223 -0.107 0.000 1.989 120 L HA -0.270 4.070 4.340 -0.000 0.000 0.211 120 L C 2.646 179.417 176.870 -0.164 0.000 1.071 120 L CA 1.145 55.896 54.840 -0.149 0.000 0.749 120 L CB -0.671 41.247 42.059 -0.235 0.000 0.890 120 L HN 0.206 nan 8.230 nan 0.000 0.431 121 L N -0.162 120.952 121.223 -0.181 0.000 1.978 121 L HA -0.286 4.054 4.340 -0.000 0.000 0.218 121 L C 2.391 179.217 176.870 -0.073 0.000 1.075 121 L CA 1.906 56.653 54.840 -0.155 0.000 0.767 121 L CB -0.558 41.422 42.059 -0.132 0.000 0.890 121 L HN 0.119 nan 8.230 nan 0.000 0.434 122 L N -1.362 119.837 121.223 -0.039 0.000 2.013 122 L HA -0.275 4.065 4.340 -0.000 0.000 0.212 122 L C 2.374 179.255 176.870 0.017 0.000 1.073 122 L CA 2.001 56.855 54.840 0.023 0.000 0.753 122 L CB -1.131 40.955 42.059 0.044 0.000 0.890 122 L HN 0.352 nan 8.230 nan 0.000 0.432 123 T N 0.182 114.722 114.554 -0.023 0.000 2.708 123 T HA -0.198 4.152 4.350 -0.000 0.000 0.266 123 T C 1.810 176.454 174.700 -0.093 0.000 1.037 123 T CA 1.480 63.558 62.100 -0.037 0.000 1.146 123 T CB -0.303 68.533 68.868 -0.053 0.000 0.865 123 T HN 0.160 nan 8.240 nan 0.000 0.435 124 L N 0.788 121.887 121.223 -0.206 0.000 2.042 124 L HA -0.015 4.325 4.340 -0.000 0.000 0.210 124 L C 2.279 179.041 176.870 -0.180 0.000 1.076 124 L CA 1.746 56.341 54.840 -0.408 0.000 0.749 124 L CB -0.698 40.910 42.059 -0.751 0.000 0.893 124 L HN 0.260 nan 8.230 nan 0.000 0.432 125 M N -0.861 118.776 119.600 0.062 0.000 2.065 125 M HA -0.227 4.253 4.480 -0.000 0.000 0.259 125 M C 2.335 178.849 176.300 0.357 0.000 1.071 125 M CA 2.091 57.642 55.300 0.418 0.000 1.109 125 M CB -0.631 32.219 32.600 0.418 0.000 1.313 125 M HN 0.476 nan 8.290 nan 0.000 0.408 126 A N -0.132 122.798 122.820 0.183 0.000 1.917 126 A HA -0.190 4.130 4.320 -0.000 0.000 0.219 126 A C 2.148 179.850 177.584 0.197 0.000 1.182 126 A CA 2.452 54.597 52.037 0.181 0.000 0.633 126 A CB -1.272 17.794 19.000 0.110 0.000 0.819 126 A HN 0.518 nan 8.150 nan 0.000 0.448 127 T N 0.337 114.958 114.554 0.110 0.000 2.622 127 T HA -0.063 4.287 4.350 -0.000 0.000 0.266 127 T C 2.260 177.082 174.700 0.202 0.000 1.047 127 T CA 1.949 64.120 62.100 0.117 0.000 1.159 127 T CB -0.651 68.185 68.868 -0.053 0.000 0.863 127 T HN 0.651 nan 8.240 nan 0.000 0.422 128 A N 1.019 123.935 122.820 0.160 0.000 1.986 128 A HA -0.086 4.234 4.320 -0.000 0.000 0.220 128 A C 1.987 179.778 177.584 0.345 0.000 1.171 128 A CA 1.559 53.719 52.037 0.206 0.000 0.640 128 A CB -0.930 18.184 19.000 0.189 0.000 0.811 128 A HN 0.484 nan 8.150 nan 0.000 0.451 129 F N 1.384 121.494 119.950 0.267 0.000 2.022 129 F HA -0.165 4.362 4.527 -0.000 0.000 0.293 129 F C 2.389 178.272 175.800 0.139 0.000 1.142 129 F CA 2.290 60.430 58.000 0.233 0.000 1.177 129 F CB -0.947 38.095 39.000 0.069 0.000 0.982 129 F HN 0.147 nan 8.300 nan 0.000 0.473 130 V N 0.055 119.705 119.914 -0.439 0.000 2.546 130 V HA -0.107 4.013 4.120 -0.000 0.000 0.254 130 V C 2.371 178.220 176.094 -0.409 0.000 1.076 130 V CA 1.906 63.838 62.300 -0.614 0.000 1.087 130 V CB -2.167 29.337 31.823 -0.531 0.000 0.674 130 V HN 0.478 nan 8.190 nan 0.000 0.470 131 G N -0.803 107.706 108.800 -0.486 0.000 2.433 131 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.216 131 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.216 131 G C 1.477 176.256 174.900 -0.203 0.000 1.186 131 G CA 1.087 45.725 45.100 -0.770 0.000 0.779 131 G HN 0.640 nan 8.290 nan 0.000 0.543 132 Y N 1.215 121.419 120.300 -0.159 0.000 2.446 132 Y HA -0.091 4.459 4.550 -0.000 0.000 0.287 132 Y C 2.515 178.395 175.900 -0.034 0.000 1.159 132 Y CA 1.052 59.129 58.100 -0.039 0.000 1.297 132 Y CB 0.058 38.552 38.460 0.057 0.000 0.974 132 Y HN 0.060 nan 8.280 nan 0.000 0.557 133 V N -0.398 119.457 119.914 -0.098 0.000 3.174 133 V HA -0.191 3.929 4.120 -0.000 0.000 0.254 133 V C 2.243 178.465 176.094 0.214 0.000 1.120 133 V CA 0.932 63.231 62.300 -0.002 0.000 1.114 133 V CB -0.364 31.542 31.823 0.137 0.000 0.756 133 V HN 0.357 nan 8.190 nan 0.000 0.467 134 L N 0.511 121.805 121.223 0.118 0.000 2.042 134 L HA -0.122 4.217 4.340 -0.000 0.000 0.210 134 L C -0.241 176.819 176.870 0.316 0.000 1.076 134 L CA 1.736 56.683 54.840 0.178 0.000 0.749 134 L CB -1.969 39.963 42.059 -0.211 0.000 0.893 134 L HN 0.372 nan 8.230 nan 0.000 0.432 135 P HA -0.191 nan 4.420 nan 0.000 0.239 135 P C 0.060 177.599 177.300 0.398 0.000 1.184 135 P CA 0.430 63.660 63.100 0.216 0.000 0.760 135 P CB -0.111 31.601 31.700 0.020 0.000 0.884 136 W N 0.064 121.423 121.300 0.098 0.000 6.544 136 W HA -0.166 4.494 4.660 -0.000 0.000 0.423 136 W C 0.060 176.664 176.519 0.141 0.000 1.688 136 W CA 0.235 57.642 57.345 0.103 0.000 1.082 136 W CB -1.191 28.342 29.460 0.122 0.000 2.917 136 W HN -0.006 nan 8.180 nan 0.000 1.481 137 G N 0.696 109.498 108.800 0.002 0.000 2.795 137 G HA2 0.228 4.188 3.960 -0.000 0.000 0.267 137 G HA3 0.228 4.188 3.960 -0.000 0.000 0.267 137 G C 0.475 175.267 174.900 -0.181 0.000 1.362 137 G CA -0.103 44.993 45.100 -0.006 0.000 1.048 137 G HN 0.203 nan 8.290 nan 0.000 0.547 138 Q N -1.014 118.738 119.800 -0.079 0.000 2.084 138 Q HA -0.086 4.254 4.340 -0.000 0.000 0.202 138 Q C 2.687 178.737 176.000 0.083 0.000 0.978 138 Q CA 1.158 56.965 55.803 0.007 0.000 0.844 138 Q CB -0.209 28.593 28.738 0.106 0.000 0.898 138 Q HN 0.400 nan 8.270 nan 0.000 0.426 139 M N -0.044 119.569 119.600 0.020 0.000 2.098 139 M HA -0.077 4.403 4.480 -0.000 0.000 0.262 139 M C 2.273 178.502 176.300 -0.119 0.000 1.072 139 M CA 1.038 56.367 55.300 0.048 0.000 1.133 139 M CB -1.241 31.403 32.600 0.074 0.000 1.344 139 M HN 0.017 nan 8.290 nan 0.000 0.414 140 S N 0.723 116.192 115.700 -0.385 0.000 2.393 140 S HA -0.242 4.228 4.470 -0.000 0.000 0.235 140 S C 1.755 176.156 174.600 -0.332 0.000 1.061 140 S CA 2.019 59.989 58.200 -0.382 0.000 1.129 140 S CB -0.686 62.334 63.200 -0.299 0.000 1.011 140 S HN 0.422 nan 8.310 nan 0.000 0.436 141 F N 0.386 119.918 119.950 -0.698 0.000 2.031 141 F HA -0.100 4.427 4.527 -0.000 0.000 0.295 141 F C 1.999 177.398 175.800 -0.668 0.000 1.133 141 F CA 1.592 59.020 58.000 -0.952 0.000 1.188 141 F CB -0.596 37.646 39.000 -1.263 0.000 0.974 141 F HN 0.257 nan 8.300 nan 0.000 0.473 142 W N 0.390 121.739 121.300 0.082 0.000 2.421 142 W HA -0.042 4.618 4.660 -0.000 0.000 0.270 142 W C 2.539 179.074 176.519 0.028 0.000 1.233 142 W CA 0.908 58.285 57.345 0.054 0.000 1.226 142 W CB -1.107 28.414 29.460 0.101 0.000 1.121 142 W HN 0.175 nan 8.180 nan 0.000 0.579 143 G N 0.256 109.183 108.800 0.212 0.000 2.414 143 G HA2 -0.187 3.772 3.960 -0.000 0.000 0.215 143 G HA3 -0.187 3.772 3.960 -0.000 0.000 0.215 143 G C 1.691 176.816 174.900 0.376 0.000 1.188 143 G CA 1.290 46.584 45.100 0.323 0.000 0.783 143 G HN 0.276 nan 8.290 nan 0.000 0.537 144 A N 0.217 123.181 122.820 0.241 0.000 1.917 144 A HA -0.079 4.241 4.320 -0.000 0.000 0.219 144 A C 2.507 180.194 177.584 0.172 0.000 1.182 144 A CA 2.601 54.810 52.037 0.287 0.000 0.633 144 A CB -1.016 17.954 19.000 -0.050 0.000 0.819 144 A HN 0.316 nan 8.150 nan 0.000 0.448 145 T N -0.661 113.828 114.554 -0.108 0.000 2.737 145 T HA -0.086 4.264 4.350 -0.000 0.000 0.265 145 T C 1.904 176.749 174.700 0.242 0.000 1.038 145 T CA 1.612 63.696 62.100 -0.027 0.000 1.144 145 T CB -0.324 68.470 68.868 -0.123 0.000 0.866 145 T HN 0.180 nan 8.240 nan 0.000 0.434 146 V N 1.177 121.218 119.914 0.211 0.000 2.323 146 V HA -0.057 4.062 4.120 -0.000 0.000 0.244 146 V C 2.371 178.505 176.094 0.068 0.000 1.041 146 V CA 1.310 63.702 62.300 0.153 0.000 1.025 146 V CB -0.534 31.357 31.823 0.113 0.000 0.656 146 V HN 0.455 nan 8.190 nan 0.000 0.451 147 I N 1.097 121.691 120.570 0.040 0.000 2.179 147 I HA -0.227 3.942 4.170 -0.000 0.000 0.242 147 I C 2.699 178.808 176.117 -0.012 0.000 1.088 147 I CA 2.043 63.268 61.300 -0.125 0.000 1.357 147 I CB -0.758 36.985 38.000 -0.427 0.000 1.051 147 I HN 0.478 nan 8.210 nan 0.000 0.409 148 T N -2.077 112.651 114.554 0.291 0.000 2.881 148 T HA -0.179 4.171 4.350 -0.000 0.000 0.270 148 T C 1.504 176.309 174.700 0.176 0.000 1.068 148 T CA 1.579 63.912 62.100 0.388 0.000 1.131 148 T CB -0.791 68.485 68.868 0.679 0.000 0.871 148 T HN 0.343 nan 8.240 nan 0.000 0.479 149 N N 0.414 119.216 118.700 0.170 0.000 2.453 149 N HA 0.158 4.898 4.740 -0.000 0.000 0.183 149 N C 1.630 177.087 175.510 -0.088 0.000 1.041 149 N CA 0.132 53.230 53.050 0.079 0.000 0.900 149 N CB -0.395 38.204 38.487 0.187 0.000 0.961 149 N HN 0.340 nan 8.380 nan 0.000 0.443 150 L N -0.522 120.566 121.223 -0.225 0.000 2.079 150 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 150 L C 1.281 177.898 176.870 -0.422 0.000 1.081 150 L CA 1.157 55.781 54.840 -0.360 0.000 0.752 150 L CB -0.421 41.331 42.059 -0.511 0.000 0.896 150 L HN 0.266 nan 8.230 nan 0.000 0.433 151 F N -0.274 119.605 119.950 -0.120 0.000 2.333 151 F HA -0.214 4.313 4.527 -0.000 0.000 0.300 151 F C 2.805 178.467 175.800 -0.231 0.000 1.083 151 F CA 1.044 58.947 58.000 -0.161 0.000 1.395 151 F CB -0.665 38.227 39.000 -0.180 0.000 1.056 151 F HN 0.185 nan 8.300 nan 0.000 0.529 152 S N 0.271 115.878 115.700 -0.156 0.000 2.493 152 S HA -0.149 4.321 4.470 -0.000 0.000 0.243 152 S C 1.960 176.392 174.600 -0.280 0.000 0.991 152 S CA 0.736 58.728 58.200 -0.347 0.000 0.957 152 S CB -0.593 62.440 63.200 -0.279 0.000 0.756 152 S HN 0.288 nan 8.310 nan 0.000 0.521 153 A N 0.955 123.677 122.820 -0.164 0.000 2.123 153 A HA 0.410 4.730 4.320 -0.000 0.000 0.214 153 A C 0.922 178.444 177.584 -0.105 0.000 1.152 153 A CA -0.041 51.928 52.037 -0.114 0.000 0.728 153 A CB -0.442 18.497 19.000 -0.101 0.000 0.814 153 A HN 0.618 nan 8.150 nan 0.000 0.464 154 I N 2.862 123.370 120.570 -0.104 0.000 2.363 154 I HA 0.145 4.315 4.170 -0.000 0.000 0.292 154 I C -2.079 173.959 176.117 -0.131 0.000 1.075 154 I CA -1.962 59.283 61.300 -0.093 0.000 1.333 154 I CB 0.877 38.855 38.000 -0.038 0.000 1.415 154 I HN 0.111 nan 8.210 nan 0.000 0.502 155 P HA -0.018 nan 4.420 nan 0.000 0.266 155 P C -0.055 177.071 177.300 -0.290 0.000 1.195 155 P CA 0.606 63.522 63.100 -0.308 0.000 0.768 155 P CB 0.558 31.919 31.700 -0.564 0.000 0.838 156 Y N 0.192 120.523 120.300 0.051 0.000 2.834 156 Y HA -0.378 4.172 4.550 -0.000 0.000 0.470 156 Y C 2.109 178.013 175.900 0.007 0.000 1.173 156 Y CA 0.648 58.769 58.100 0.035 0.000 2.645 156 Y CB -1.978 36.487 38.460 0.009 0.000 1.180 156 Y HN 0.315 nan 8.280 nan 0.000 0.618 157 I N 1.163 121.831 120.570 0.162 0.000 3.102 157 I HA -0.004 4.165 4.170 -0.000 0.000 0.278 157 I C 1.772 177.832 176.117 -0.096 0.000 1.316 157 I CA 1.345 62.642 61.300 -0.005 0.000 1.425 157 I CB -0.989 36.988 38.000 -0.037 0.000 1.073 157 I HN 0.453 nan 8.210 nan 0.000 0.503 158 G N 1.443 110.208 108.800 -0.059 0.000 2.605 158 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.215 158 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.215 158 G C 1.380 176.133 174.900 -0.244 0.000 1.279 158 G CA 0.592 45.589 45.100 -0.171 0.000 0.831 158 G HN 0.505 nan 8.290 nan 0.000 0.560 159 H N 0.345 119.375 119.070 -0.067 0.000 2.520 159 H HA -0.079 4.477 4.556 -0.000 0.000 0.295 159 H C 2.648 177.897 175.328 -0.132 0.000 1.096 159 H CA 1.591 57.585 56.048 -0.089 0.000 1.249 159 H CB -0.234 29.498 29.762 -0.050 0.000 1.365 159 H HN 0.270 nan 8.280 nan 0.000 0.556 160 T N 0.738 115.240 114.554 -0.086 0.000 2.814 160 T HA -0.003 4.347 4.350 -0.000 0.000 0.254 160 T C 2.429 176.875 174.700 -0.425 0.000 1.037 160 T CA 0.085 62.072 62.100 -0.188 0.000 1.143 160 T CB -0.262 68.487 68.868 -0.199 0.000 0.866 160 T HN 0.132 nan 8.240 nan 0.000 0.431 161 L N 1.281 122.189 121.223 -0.524 0.000 2.151 161 L HA -0.185 4.155 4.340 -0.000 0.000 0.215 161 L C 2.462 179.029 176.870 -0.503 0.000 1.084 161 L CA 1.009 55.435 54.840 -0.690 0.000 0.764 161 L CB -0.587 41.145 42.059 -0.545 0.000 0.891 161 L HN 0.168 nan 8.230 nan 0.000 0.435 162 V N -0.627 119.051 119.914 -0.394 0.000 2.358 162 V HA -0.286 3.834 4.120 -0.000 0.000 0.246 162 V C 2.417 178.181 176.094 -0.549 0.000 1.047 162 V CA 1.929 63.901 62.300 -0.546 0.000 1.035 162 V CB -0.531 30.896 31.823 -0.660 0.000 0.658 162 V HN 0.569 nan 8.190 nan 0.000 0.452 163 E N -0.468 119.579 120.200 -0.254 0.000 2.070 163 E HA -0.280 4.070 4.350 -0.000 0.000 0.197 163 E C 2.075 178.749 176.600 0.123 0.000 1.004 163 E CA 2.208 58.626 56.400 0.029 0.000 0.805 163 E CB -0.195 29.613 29.700 0.181 0.000 0.744 163 E HN 0.629 nan 8.360 nan 0.000 0.451 164 W N 0.557 121.827 121.300 -0.050 0.000 2.322 164 W HA -0.084 4.576 4.660 -0.000 0.000 0.326 164 W C 2.781 179.308 176.519 0.013 0.000 1.224 164 W CA 1.106 58.437 57.345 -0.025 0.000 1.257 164 W CB -1.568 27.863 29.460 -0.049 0.000 1.174 164 W HN 0.290 nan 8.180 nan 0.000 0.460 165 A N -0.066 122.891 122.820 0.229 0.000 1.957 165 A HA -0.279 4.041 4.320 -0.000 0.000 0.224 165 A C 1.850 179.651 177.584 0.361 0.000 1.287 165 A CA 2.875 55.053 52.037 0.235 0.000 0.682 165 A CB -1.473 17.574 19.000 0.077 0.000 0.833 165 A HN 0.431 nan 8.150 nan 0.000 0.482 166 W N -2.705 118.671 121.300 0.127 0.000 2.630 166 W HA 0.378 5.038 4.660 -0.000 0.000 0.271 166 W C 1.955 178.482 176.519 0.012 0.000 1.244 166 W CA 0.654 58.021 57.345 0.037 0.000 1.353 166 W CB -1.276 28.219 29.460 0.058 0.000 1.080 166 W HN 0.866 nan 8.180 nan 0.000 0.594 167 G N -0.205 108.752 108.800 0.262 0.000 2.176 167 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.253 167 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.253 167 G C 0.534 175.455 174.900 0.035 0.000 0.979 167 G CA 0.534 45.707 45.100 0.122 0.000 0.641 167 G HN 0.649 nan 8.290 nan 0.000 0.530 168 G N -1.674 107.183 108.800 0.095 0.000 2.896 168 G HA2 0.591 4.551 3.960 -0.000 0.000 0.247 168 G HA3 0.591 4.551 3.960 -0.000 0.000 0.247 168 G C -0.308 174.629 174.900 0.062 0.000 1.187 168 G CA -0.251 44.810 45.100 -0.066 0.000 0.837 168 G HN 0.374 nan 8.290 nan 0.000 0.559 169 F N 1.755 121.869 119.950 0.274 0.000 2.805 169 F HA 0.480 5.007 4.527 -0.000 0.000 0.317 169 F C 0.494 176.520 175.800 0.378 0.000 1.146 169 F CA 0.049 58.248 58.000 0.331 0.000 1.265 169 F CB 1.030 40.151 39.000 0.201 0.000 0.992 169 F HN 0.502 nan 8.300 nan 0.000 0.511 170 S N -1.390 114.583 115.700 0.456 0.000 2.709 170 S HA 0.186 4.656 4.470 -0.000 0.000 0.305 170 S C -0.838 173.492 174.600 -0.450 0.000 0.974 170 S CA -1.211 56.899 58.200 -0.150 0.000 0.837 170 S CB 0.165 63.370 63.200 0.008 0.000 1.032 170 S HN -0.151 nan 8.310 nan 0.000 0.461 171 V N 3.041 122.277 119.914 -1.129 0.000 2.790 171 V HA 0.275 4.395 4.120 -0.000 0.000 0.304 171 V C 0.602 176.560 176.094 -0.226 0.000 1.142 171 V CA 1.435 63.232 62.300 -0.838 0.000 1.282 171 V CB 0.219 31.381 31.823 -1.102 0.000 0.877 171 V HN 1.061 nan 8.190 nan 0.000 0.504 172 D N 2.283 122.630 120.400 -0.088 0.000 2.879 172 D HA 0.075 4.715 4.640 -0.000 0.000 0.346 172 D C 0.725 176.958 176.300 -0.111 0.000 1.390 172 D CA -0.418 53.594 54.000 0.020 0.000 0.838 172 D CB 0.831 41.633 40.800 0.002 0.000 1.416 172 D HN 0.316 nan 8.370 nan 0.000 0.493 173 N N 0.330 118.936 118.700 -0.156 0.000 2.073 173 N HA -0.141 4.599 4.740 -0.000 0.000 0.199 173 N C -1.168 174.221 175.510 -0.201 0.000 1.023 173 N CA 3.010 55.911 53.050 -0.248 0.000 0.880 173 N CB -0.450 37.930 38.487 -0.178 0.000 1.052 173 N HN 0.265 nan 8.380 nan 0.000 0.449 174 P HA -0.138 nan 4.420 nan 0.000 0.216 174 P C 0.982 178.231 177.300 -0.085 0.000 1.153 174 P CA 1.740 64.798 63.100 -0.070 0.000 0.858 174 P CB -0.286 31.399 31.700 -0.025 0.000 0.789 175 T N 0.854 115.323 114.554 -0.141 0.000 2.720 175 T HA -0.161 4.189 4.350 -0.000 0.000 0.268 175 T C 1.867 176.313 174.700 -0.425 0.000 1.037 175 T CA 1.219 63.140 62.100 -0.297 0.000 1.144 175 T CB -0.963 67.692 68.868 -0.355 0.000 0.864 175 T HN 0.019 nan 8.240 nan 0.000 0.444 176 L N 1.877 122.869 121.223 -0.385 0.000 2.093 176 L HA -0.056 4.283 4.340 -0.000 0.000 0.208 176 L C 2.646 179.495 176.870 -0.035 0.000 1.085 176 L CA 2.149 56.792 54.840 -0.328 0.000 0.755 176 L CB -1.206 40.393 42.059 -0.766 0.000 0.904 176 L HN 0.474 nan 8.230 nan 0.000 0.435 177 T N -2.285 112.245 114.554 -0.039 0.000 2.896 177 T HA -0.157 4.193 4.350 -0.000 0.000 0.263 177 T C 1.865 176.700 174.700 0.223 0.000 1.050 177 T CA 0.839 63.002 62.100 0.105 0.000 1.140 177 T CB -0.542 68.345 68.868 0.032 0.000 0.877 177 T HN 0.584 nan 8.240 nan 0.000 0.457 178 R N -0.748 119.861 120.500 0.182 0.000 2.307 178 R HA 0.176 4.516 4.340 -0.000 0.000 0.199 178 R C 1.467 178.030 176.300 0.439 0.000 1.000 178 R CA 0.342 56.593 56.100 0.251 0.000 1.023 178 R CB -0.509 29.915 30.300 0.208 0.000 0.908 178 R HN 0.281 nan 8.270 nan 0.000 0.473 179 F N 0.536 120.590 119.950 0.173 0.000 2.262 179 F HA 0.129 4.656 4.527 -0.000 0.000 0.292 179 F C 1.908 177.852 175.800 0.240 0.000 1.081 179 F CA -0.565 57.540 58.000 0.176 0.000 1.355 179 F CB -0.747 38.335 39.000 0.137 0.000 1.069 179 F HN -0.079 nan 8.300 nan 0.000 0.506 180 F N 0.639 120.793 119.950 0.339 0.000 2.134 180 F HA -0.142 4.385 4.527 -0.000 0.000 0.299 180 F C 2.261 178.255 175.800 0.324 0.000 1.097 180 F CA 1.558 59.747 58.000 0.315 0.000 1.264 180 F CB -0.298 38.914 39.000 0.353 0.000 1.001 180 F HN -0.074 nan 8.300 nan 0.000 0.479 181 A N 0.829 123.770 122.820 0.202 0.000 1.851 181 A HA -0.204 4.116 4.320 -0.000 0.000 0.216 181 A C 2.079 179.706 177.584 0.072 0.000 1.195 181 A CA 1.732 53.795 52.037 0.043 0.000 0.622 181 A CB -1.363 17.698 19.000 0.102 0.000 0.831 181 A HN 0.441 nan 8.150 nan 0.000 0.444 182 L N -0.490 120.816 121.223 0.138 0.000 2.013 182 L HA -0.220 4.120 4.340 -0.000 0.000 0.212 182 L C 2.327 179.265 176.870 0.113 0.000 1.073 182 L CA 2.799 57.708 54.840 0.116 0.000 0.753 182 L CB -1.514 40.609 42.059 0.106 0.000 0.890 182 L HN 0.694 nan 8.230 nan 0.000 0.432 183 H N -1.562 117.511 119.070 0.006 0.000 2.293 183 H HA -0.231 4.325 4.556 -0.000 0.000 0.300 183 H C 2.126 177.431 175.328 -0.039 0.000 1.082 183 H CA 2.144 58.174 56.048 -0.031 0.000 1.308 183 H CB -0.574 29.180 29.762 -0.013 0.000 1.375 183 H HN 0.328 nan 8.280 nan 0.000 0.495 184 F N -0.425 119.398 119.950 -0.211 0.000 2.120 184 F HA -0.243 4.284 4.527 -0.000 0.000 0.300 184 F C 2.252 178.025 175.800 -0.045 0.000 1.095 184 F CA 1.299 59.149 58.000 -0.249 0.000 1.249 184 F CB -0.144 38.622 39.000 -0.391 0.000 0.995 184 F HN 0.307 nan 8.300 nan 0.000 0.480 185 L N 0.189 121.582 121.223 0.284 0.000 2.007 185 L HA -0.118 4.221 4.340 -0.000 0.000 0.205 185 L C 2.108 179.099 176.870 0.201 0.000 1.073 185 L CA 1.584 56.603 54.840 0.298 0.000 0.744 185 L CB -0.992 41.163 42.059 0.159 0.000 0.898 185 L HN 0.150 nan 8.230 nan 0.000 0.435 186 L N -0.132 121.125 121.223 0.057 0.000 2.030 186 L HA -0.272 4.068 4.340 -0.000 0.000 0.222 186 L C -0.024 176.793 176.870 -0.087 0.000 1.082 186 L CA 2.029 56.865 54.840 -0.006 0.000 0.785 186 L CB -2.331 39.712 42.059 -0.028 0.000 0.895 186 L HN 0.259 nan 8.230 nan 0.000 0.439 187 P HA -0.226 nan 4.420 nan 0.000 0.218 187 P C 1.513 178.613 177.300 -0.333 0.000 1.154 187 P CA 1.751 64.621 63.100 -0.383 0.000 0.872 187 P CB -0.089 31.235 31.700 -0.627 0.000 0.790 188 F N -0.529 119.388 119.950 -0.055 0.000 2.146 188 F HA -0.124 4.403 4.527 -0.000 0.000 0.298 188 F C 2.491 178.278 175.800 -0.021 0.000 1.096 188 F CA 1.074 59.057 58.000 -0.027 0.000 1.275 188 F CB -1.284 37.715 39.000 -0.003 0.000 1.008 188 F HN -0.133 nan 8.300 nan 0.000 0.480 189 A N 0.307 123.219 122.820 0.152 0.000 2.024 189 A HA -0.147 4.173 4.320 -0.000 0.000 0.220 189 A C 2.207 179.811 177.584 0.034 0.000 1.164 189 A CA 1.409 53.496 52.037 0.084 0.000 0.643 189 A CB -1.019 18.019 19.000 0.063 0.000 0.806 189 A HN 0.441 nan 8.150 nan 0.000 0.451 190 I N -0.575 119.987 120.570 -0.012 0.000 2.163 190 I HA -0.258 3.912 4.170 -0.000 0.000 0.240 190 I C 3.024 179.130 176.117 -0.018 0.000 1.081 190 I CA 1.024 62.298 61.300 -0.043 0.000 1.353 190 I CB -0.421 37.521 38.000 -0.097 0.000 1.054 190 I HN 0.364 nan 8.210 nan 0.000 0.407 191 A N 0.948 123.761 122.820 -0.011 0.000 1.917 191 A HA -0.204 4.116 4.320 -0.000 0.000 0.219 191 A C 2.364 179.968 177.584 0.033 0.000 1.182 191 A CA 2.163 54.207 52.037 0.011 0.000 0.633 191 A CB -1.535 17.487 19.000 0.036 0.000 0.819 191 A HN 0.506 nan 8.150 nan 0.000 0.448 192 G N 0.165 108.997 108.800 0.053 0.000 2.511 192 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.216 192 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.216 192 G C 1.519 176.441 174.900 0.037 0.000 1.218 192 G CA 1.203 46.331 45.100 0.047 0.000 0.788 192 G HN 0.501 nan 8.290 nan 0.000 0.560 193 I N 0.756 121.350 120.570 0.040 0.000 2.264 193 I HA -0.197 3.973 4.170 -0.000 0.000 0.248 193 I C 2.964 179.120 176.117 0.065 0.000 1.111 193 I CA 1.476 62.809 61.300 0.056 0.000 1.382 193 I CB -0.801 37.225 38.000 0.044 0.000 1.060 193 I HN 0.107 nan 8.210 nan 0.000 0.418 194 T N 1.497 116.069 114.554 0.030 0.000 2.685 194 T HA -0.181 4.169 4.350 -0.000 0.000 0.268 194 T C 1.943 176.692 174.700 0.082 0.000 1.034 194 T CA 1.369 63.496 62.100 0.045 0.000 1.149 194 T CB -0.174 68.698 68.868 0.006 0.000 0.860 194 T HN 0.152 nan 8.240 nan 0.000 0.449 195 I N 0.940 121.530 120.570 0.033 0.000 2.208 195 I HA -0.117 4.053 4.170 -0.000 0.000 0.245 195 I C 2.339 178.443 176.117 -0.022 0.000 1.097 195 I CA 1.268 62.562 61.300 -0.010 0.000 1.363 195 I CB -1.143 36.843 38.000 -0.023 0.000 1.051 195 I HN 0.334 nan 8.210 nan 0.000 0.413 196 I N -0.273 120.312 120.570 0.024 0.000 2.179 196 I HA -0.341 3.829 4.170 -0.000 0.000 0.242 196 I C 2.659 178.869 176.117 0.154 0.000 1.088 196 I CA 1.408 62.716 61.300 0.012 0.000 1.357 196 I CB -0.811 37.244 38.000 0.092 0.000 1.051 196 I HN 0.256 nan 8.210 nan 0.000 0.409 197 H N 1.751 120.903 119.070 0.137 0.000 2.265 197 H HA -0.214 4.342 4.556 -0.000 0.000 0.293 197 H C 2.143 177.548 175.328 0.129 0.000 1.089 197 H CA 2.052 58.210 56.048 0.183 0.000 1.244 197 H CB -0.384 29.445 29.762 0.111 0.000 1.355 197 H HN 0.181 nan 8.280 nan 0.000 0.485 198 L N -0.810 120.450 121.223 0.062 0.000 2.191 198 L HA -0.152 4.188 4.340 -0.000 0.000 0.212 198 L C 2.416 179.068 176.870 -0.364 0.000 1.103 198 L CA 1.480 56.238 54.840 -0.137 0.000 0.769 198 L CB -0.353 41.629 42.059 -0.129 0.000 0.908 198 L HN 0.387 nan 8.230 nan 0.000 0.438 199 T N -0.809 113.581 114.554 -0.274 0.000 2.851 199 T HA -0.083 4.266 4.350 -0.000 0.000 0.262 199 T C 1.583 176.159 174.700 -0.206 0.000 1.043 199 T CA 1.007 62.901 62.100 -0.344 0.000 1.140 199 T CB -0.135 68.536 68.868 -0.329 0.000 0.872 199 T HN 0.076 nan 8.240 nan 0.000 0.446 200 F N 1.110 121.003 119.950 -0.094 0.000 2.134 200 F HA 0.001 4.527 4.527 -0.000 0.000 0.299 200 F C 2.041 177.777 175.800 -0.108 0.000 1.097 200 F CA 0.443 58.403 58.000 -0.068 0.000 1.264 200 F CB -0.882 38.100 39.000 -0.030 0.000 1.001 200 F HN 0.071 nan 8.300 nan 0.000 0.479 201 L N 0.342 121.611 121.223 0.077 0.000 1.951 201 L HA -0.326 4.014 4.340 -0.000 0.000 0.222 201 L C 2.392 179.289 176.870 0.045 0.000 1.078 201 L CA 2.192 57.029 54.840 -0.006 0.000 0.778 201 L CB -1.398 40.690 42.059 0.048 0.000 0.893 201 L HN 0.281 nan 8.230 nan 0.000 0.436 202 H N -1.003 118.027 119.070 -0.067 0.000 2.505 202 H HA -0.204 4.351 4.556 -0.000 0.000 0.295 202 H C 1.913 177.201 175.328 -0.067 0.000 1.121 202 H CA 0.881 56.893 56.048 -0.060 0.000 1.217 202 H CB 0.070 29.802 29.762 -0.051 0.000 1.357 202 H HN 0.530 nan 8.280 nan 0.000 0.533 203 E N 0.363 120.593 120.200 0.050 0.000 2.077 203 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 203 E C 2.495 179.068 176.600 -0.045 0.000 0.989 203 E CA 1.483 57.885 56.400 0.004 0.000 0.800 203 E CB -0.082 29.626 29.700 0.015 0.000 0.746 203 E HN 0.584 nan 8.360 nan 0.000 0.452 204 S N -0.935 114.681 115.700 -0.141 0.000 2.452 204 S HA 0.345 4.815 4.470 -0.000 0.000 0.225 204 S C 1.135 175.673 174.600 -0.104 0.000 1.057 204 S CA 0.441 58.526 58.200 -0.192 0.000 0.949 204 S CB 0.561 63.442 63.200 -0.533 0.000 0.836 204 S HN 0.406 nan 8.310 nan 0.000 0.518 205 G N 0.497 109.231 108.800 -0.109 0.000 2.497 205 G HA2 0.096 4.056 3.960 -0.000 0.000 0.686 205 G HA3 0.096 4.056 3.960 -0.000 0.000 0.686 205 G C -0.616 174.362 174.900 0.130 0.000 1.288 205 G CA -0.513 44.590 45.100 0.004 0.000 0.899 205 G HN 0.496 nan 8.290 nan 0.000 0.608 206 S N -0.405 115.393 115.700 0.163 0.000 2.593 206 S HA 0.397 4.867 4.470 -0.000 0.000 0.269 206 S C 0.969 175.740 174.600 0.284 0.000 1.334 206 S CA -0.036 58.338 58.200 0.289 0.000 1.015 206 S CB 1.015 64.330 63.200 0.191 0.000 0.912 206 S HN 0.769 nan 8.310 nan 0.000 0.541 207 N N 0.515 119.422 118.700 0.344 0.000 2.405 207 N HA 0.338 5.078 4.740 -0.000 0.000 0.269 207 N C -0.646 174.853 175.510 -0.018 0.000 1.249 207 N CA -0.546 52.589 53.050 0.141 0.000 0.974 207 N CB 0.483 38.993 38.487 0.039 0.000 1.204 207 N HN 0.805 nan 8.380 nan 0.000 0.565 208 N N -1.584 117.031 118.700 -0.141 0.000 2.610 208 N HA 0.385 5.124 4.740 -0.000 0.000 0.264 208 N C -2.682 172.646 175.510 -0.303 0.000 1.348 208 N CA -1.135 51.623 53.050 -0.486 0.000 0.819 208 N CB 2.001 40.278 38.487 -0.350 0.000 1.521 208 N HN 0.128 nan 8.380 nan 0.000 0.497 209 P HA -0.155 nan 4.420 nan 0.000 0.216 209 P C 0.759 178.113 177.300 0.091 0.000 1.154 209 P CA 1.397 64.499 63.100 0.002 0.000 0.865 209 P CB 0.141 31.852 31.700 0.018 0.000 0.789 210 L N -2.901 118.299 121.223 -0.038 0.000 2.552 210 L HA 0.167 4.507 4.340 -0.000 0.000 0.227 210 L C 1.407 178.224 176.870 -0.090 0.000 1.146 210 L CA 0.611 55.390 54.840 -0.102 0.000 0.858 210 L CB -1.283 40.797 42.059 0.034 0.000 0.969 210 L HN 0.107 nan 8.230 nan 0.000 0.451 211 G N 2.139 110.911 108.800 -0.048 0.000 2.273 211 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.280 211 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.280 211 G C 0.100 174.985 174.900 -0.026 0.000 1.047 211 G CA 0.752 45.821 45.100 -0.052 0.000 0.869 211 G HN 0.550 nan 8.290 nan 0.000 0.502 212 I N -3.645 116.922 120.570 -0.004 0.000 2.730 212 I HA 0.779 4.949 4.170 -0.000 0.000 0.298 212 I C 0.362 176.484 176.117 0.008 0.000 1.089 212 I CA -1.182 60.129 61.300 0.018 0.000 1.041 212 I CB 2.005 40.037 38.000 0.053 0.000 1.235 212 I HN 0.017 nan 8.210 nan 0.000 0.423 213 S N 2.292 118.001 115.700 0.015 0.000 2.626 213 S HA 0.013 4.483 4.470 -0.000 0.000 0.303 213 S C 0.965 175.571 174.600 0.010 0.000 1.256 213 S CA 0.330 58.540 58.200 0.016 0.000 1.069 213 S CB 0.049 63.262 63.200 0.021 0.000 0.807 213 S HN 0.802 nan 8.310 nan 0.000 0.500 214 S N 2.805 118.508 115.700 0.005 0.000 2.552 214 S HA 0.219 4.689 4.470 -0.000 0.000 0.246 214 S C 0.267 174.871 174.600 0.007 0.000 1.019 214 S CA -0.625 57.573 58.200 -0.004 0.000 1.045 214 S CB 0.281 63.465 63.200 -0.026 0.000 0.784 214 S HN 0.638 nan 8.310 nan 0.000 0.453 215 D N 2.523 122.931 120.400 0.014 0.000 2.234 215 D HA -0.037 4.603 4.640 -0.000 0.000 0.205 215 D C 1.949 178.257 176.300 0.014 0.000 0.962 215 D CA 1.142 55.152 54.000 0.017 0.000 0.855 215 D CB -0.133 40.678 40.800 0.018 0.000 0.951 215 D HN 0.621 nan 8.370 nan 0.000 0.500 216 S N -0.675 115.032 115.700 0.011 0.000 2.515 216 S HA -0.064 4.406 4.470 -0.000 0.000 0.231 216 S C 0.575 175.180 174.600 0.007 0.000 0.987 216 S CA 0.258 58.464 58.200 0.010 0.000 0.936 216 S CB 0.384 63.589 63.200 0.009 0.000 0.766 216 S HN -0.018 nan 8.310 nan 0.000 0.528 217 D N 0.861 121.265 120.400 0.006 0.000 2.823 217 D HA 0.271 4.911 4.640 -0.000 0.000 0.255 217 D C -0.968 175.338 176.300 0.011 0.000 1.257 217 D CA -0.268 53.734 54.000 0.003 0.000 0.803 217 D CB 0.335 41.128 40.800 -0.011 0.000 1.384 217 D HN -0.005 nan 8.370 nan 0.000 0.541 218 K N 0.964 121.381 120.400 0.029 0.000 2.106 218 K HA 0.676 4.996 4.320 -0.000 0.000 0.246 218 K C 0.527 177.179 176.600 0.087 0.000 0.987 218 K CA -0.739 55.581 56.287 0.055 0.000 0.904 218 K CB 2.025 34.558 32.500 0.054 0.000 1.071 218 K HN 0.452 nan 8.250 nan 0.000 0.453 219 I N -1.912 118.746 120.570 0.148 0.000 2.894 219 I HA 0.444 4.614 4.170 -0.000 0.000 0.302 219 I C -2.706 173.567 176.117 0.260 0.000 1.188 219 I CA -2.810 58.624 61.300 0.224 0.000 1.014 219 I CB 2.554 40.714 38.000 0.267 0.000 1.242 219 I HN 0.259 nan 8.210 nan 0.000 0.430 220 P HA 0.020 nan 4.420 nan 0.000 0.271 220 P C 0.569 178.011 177.300 0.237 0.000 1.226 220 P CA 0.090 63.292 63.100 0.169 0.000 0.765 220 P CB 0.760 32.492 31.700 0.053 0.000 0.835 221 F N 4.304 124.372 119.950 0.197 0.000 2.082 221 F HA -0.244 4.283 4.527 -0.000 0.000 0.298 221 F C 1.151 177.071 175.800 0.201 0.000 1.091 221 F CA 1.740 59.912 58.000 0.288 0.000 1.230 221 F CB -0.610 38.520 39.000 0.216 0.000 0.983 221 F HN 0.445 nan 8.300 nan 0.000 0.485 222 H N 1.328 120.518 119.070 0.200 0.000 2.489 222 H HA 0.278 4.834 4.556 -0.000 0.000 0.322 222 H C -1.910 173.308 175.328 -0.183 0.000 1.091 222 H CA -2.283 53.783 56.048 0.030 0.000 1.291 222 H CB 1.425 31.303 29.762 0.193 0.000 1.436 222 H HN -0.094 nan 8.280 nan 0.000 0.480 223 P HA -0.029 nan 4.420 nan 0.000 0.261 223 P C 0.524 177.490 177.300 -0.557 0.000 1.268 223 P CA 0.464 62.958 63.100 -1.011 0.000 0.833 223 P CB 0.237 31.297 31.700 -1.067 0.000 1.231 224 Y N -0.032 119.959 120.300 -0.514 0.000 2.014 224 Y HA -0.241 4.309 4.550 -0.000 0.000 0.270 224 Y C 2.283 177.740 175.900 -0.738 0.000 1.145 224 Y CA 1.284 58.995 58.100 -0.649 0.000 1.106 224 Y CB -1.055 36.939 38.460 -0.777 0.000 0.968 224 Y HN -0.103 nan 8.280 nan 0.000 0.484 225 Y N -0.467 119.637 120.300 -0.328 0.000 2.519 225 Y HA -0.122 4.428 4.550 -0.000 0.000 0.287 225 Y C 2.584 178.086 175.900 -0.664 0.000 1.128 225 Y CA 0.436 58.222 58.100 -0.523 0.000 1.282 225 Y CB -0.112 37.986 38.460 -0.603 0.000 1.027 225 Y HN 0.143 nan 8.280 nan 0.000 0.551 226 S N -0.508 114.819 115.700 -0.622 0.000 2.371 226 S HA -0.173 4.297 4.470 -0.000 0.000 0.224 226 S C 1.744 176.342 174.600 -0.004 0.000 1.029 226 S CA 0.866 58.975 58.200 -0.151 0.000 0.978 226 S CB -1.012 62.303 63.200 0.191 0.000 0.833 226 S HN 0.379 nan 8.310 nan 0.000 0.466 227 F N 2.165 122.011 119.950 -0.174 0.000 2.146 227 F HA 0.104 4.631 4.527 -0.000 0.000 0.298 227 F C 2.690 178.440 175.800 -0.085 0.000 1.096 227 F CA 1.314 59.248 58.000 -0.111 0.000 1.275 227 F CB -0.156 38.760 39.000 -0.139 0.000 1.008 227 F HN 0.145 nan 8.300 nan 0.000 0.480 228 K N 0.351 120.802 120.400 0.085 0.000 2.097 228 K HA -0.200 4.119 4.320 -0.000 0.000 0.206 228 K C 1.347 177.971 176.600 0.039 0.000 1.049 228 K CA 1.971 58.285 56.287 0.046 0.000 0.933 228 K CB -0.113 32.416 32.500 0.048 0.000 0.717 228 K HN 0.107 nan 8.250 nan 0.000 0.442 229 D N 0.423 120.851 120.400 0.047 0.000 2.234 229 D HA -0.084 4.556 4.640 -0.000 0.000 0.205 229 D C 1.743 178.050 176.300 0.011 0.000 0.962 229 D CA 0.573 54.602 54.000 0.049 0.000 0.855 229 D CB 0.076 40.951 40.800 0.124 0.000 0.951 229 D HN 0.175 nan 8.370 nan 0.000 0.500 230 I N 0.589 121.147 120.570 -0.020 0.000 2.226 230 I HA -0.174 3.996 4.170 -0.000 0.000 0.245 230 I C 2.297 178.389 176.117 -0.042 0.000 1.100 230 I CA 0.653 61.917 61.300 -0.059 0.000 1.374 230 I CB -0.788 37.117 38.000 -0.158 0.000 1.057 230 I HN 0.085 nan 8.210 nan 0.000 0.413 231 L N 1.589 122.796 121.223 -0.026 0.000 2.027 231 L HA -0.027 4.313 4.340 -0.000 0.000 0.206 231 L C 2.389 179.249 176.870 -0.018 0.000 1.074 231 L CA 2.218 57.050 54.840 -0.014 0.000 0.745 231 L CB -1.310 40.752 42.059 0.004 0.000 0.898 231 L HN 0.192 nan 8.230 nan 0.000 0.433 232 G N -0.578 108.206 108.800 -0.027 0.000 2.470 232 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.220 232 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.220 232 G C 1.567 176.448 174.900 -0.031 0.000 1.121 232 G CA 1.014 46.082 45.100 -0.053 0.000 0.766 232 G HN 0.435 nan 8.290 nan 0.000 0.553 233 L N 1.227 122.439 121.223 -0.018 0.000 2.049 233 L HA 0.033 4.373 4.340 -0.000 0.000 0.203 233 L C 3.068 179.940 176.870 0.003 0.000 1.074 233 L CA 2.416 57.252 54.840 -0.006 0.000 0.749 233 L CB -0.781 41.271 42.059 -0.012 0.000 0.907 233 L HN 0.241 nan 8.230 nan 0.000 0.439 234 T N -1.957 112.593 114.554 -0.006 0.000 3.025 234 T HA -0.127 4.223 4.350 -0.000 0.000 0.270 234 T C 1.826 176.533 174.700 0.012 0.000 1.126 234 T CA 1.414 63.512 62.100 -0.003 0.000 1.105 234 T CB -0.513 68.348 68.868 -0.012 0.000 0.884 234 T HN 0.328 nan 8.240 nan 0.000 0.522 235 L N -0.240 120.994 121.223 0.019 0.000 2.121 235 L HA 0.205 4.545 4.340 -0.000 0.000 0.200 235 L C 2.897 179.811 176.870 0.074 0.000 1.077 235 L CA 0.916 55.779 54.840 0.038 0.000 0.766 235 L CB -0.568 41.506 42.059 0.025 0.000 0.931 235 L HN 0.191 nan 8.230 nan 0.000 0.452 236 M N 0.104 119.758 119.600 0.090 0.000 2.106 236 M HA -0.273 4.207 4.480 -0.000 0.000 0.259 236 M C 2.326 178.678 176.300 0.087 0.000 1.068 236 M CA 1.988 57.381 55.300 0.155 0.000 1.100 236 M CB -0.144 32.557 32.600 0.169 0.000 1.351 236 M HN 0.197 nan 8.290 nan 0.000 0.404 237 L N 0.485 121.742 121.223 0.057 0.000 2.129 237 L HA -0.202 4.138 4.340 -0.000 0.000 0.212 237 L C 2.255 179.116 176.870 -0.015 0.000 1.087 237 L CA 1.944 56.807 54.840 0.039 0.000 0.757 237 L CB -0.949 41.119 42.059 0.014 0.000 0.896 237 L HN 0.358 nan 8.230 nan 0.000 0.434 238 T N 0.332 114.896 114.554 0.016 0.000 2.674 238 T HA -0.078 4.272 4.350 -0.000 0.000 0.265 238 T C -0.584 174.144 174.700 0.046 0.000 1.039 238 T CA 1.792 63.906 62.100 0.022 0.000 1.150 238 T CB -1.046 67.851 68.868 0.049 0.000 0.864 238 T HN 0.354 nan 8.240 nan 0.000 0.427 239 P HA 0.007 nan 4.420 nan 0.000 0.220 239 P C 1.504 178.891 177.300 0.146 0.000 1.152 239 P CA 0.778 63.996 63.100 0.198 0.000 0.812 239 P CB -0.248 31.643 31.700 0.318 0.000 0.792 240 F N 1.159 120.805 119.950 -0.506 0.000 2.095 240 F HA -0.179 4.348 4.527 -0.000 0.000 0.298 240 F C 2.038 177.616 175.800 -0.370 0.000 1.104 240 F CA 1.104 58.411 58.000 -1.155 0.000 1.232 240 F CB -0.355 37.785 39.000 -1.432 0.000 0.987 240 F HN -0.286 nan 8.300 nan 0.000 0.475 241 L N -0.423 120.575 121.223 -0.375 0.000 2.179 241 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 241 L C 2.335 179.092 176.870 -0.189 0.000 1.096 241 L CA 1.282 55.885 54.840 -0.394 0.000 0.779 241 L CB -1.063 40.795 42.059 -0.335 0.000 0.922 241 L HN 0.160 nan 8.230 nan 0.000 0.443 242 T N 0.455 114.994 114.554 -0.027 0.000 2.788 242 T HA -0.166 4.184 4.350 -0.000 0.000 0.268 242 T C 1.828 176.652 174.700 0.207 0.000 1.044 242 T CA 1.193 63.384 62.100 0.151 0.000 1.139 242 T CB -0.082 68.934 68.868 0.246 0.000 0.867 242 T HN 0.062 nan 8.240 nan 0.000 0.454 243 L N 1.163 122.498 121.223 0.187 0.000 1.993 243 L HA 0.202 4.542 4.340 -0.000 0.000 0.206 243 L C 2.682 179.664 176.870 0.186 0.000 1.074 243 L CA 1.856 56.845 54.840 0.248 0.000 0.746 243 L CB -1.050 41.240 42.059 0.385 0.000 0.896 243 L HN 0.204 nan 8.230 nan 0.000 0.435 244 A N -1.032 121.857 122.820 0.113 0.000 2.024 244 A HA -0.158 4.162 4.320 -0.000 0.000 0.220 244 A C 2.218 179.827 177.584 0.043 0.000 1.164 244 A CA 1.926 54.010 52.037 0.077 0.000 0.643 244 A CB -0.698 18.258 19.000 -0.073 0.000 0.806 244 A HN 0.500 nan 8.150 nan 0.000 0.451 245 L N -2.965 118.211 121.223 -0.077 0.000 2.253 245 L HA 0.092 4.432 4.340 -0.000 0.000 0.205 245 L C 2.268 179.050 176.870 -0.146 0.000 1.078 245 L CA 0.759 55.501 54.840 -0.163 0.000 0.805 245 L CB -0.282 41.524 42.059 -0.421 0.000 0.963 245 L HN 0.452 nan 8.230 nan 0.000 0.459 246 F N -1.333 118.660 119.950 0.071 0.000 2.374 246 F HA 0.034 4.561 4.527 -0.000 0.000 0.291 246 F C 1.594 177.433 175.800 0.066 0.000 1.084 246 F CA 0.219 58.255 58.000 0.059 0.000 1.413 246 F CB 0.422 39.452 39.000 0.051 0.000 1.099 246 F HN -0.096 nan 8.300 nan 0.000 0.534 247 S N 0.145 116.008 115.700 0.270 0.000 2.204 247 S HA 0.307 4.777 4.470 -0.000 0.000 0.147 247 S C -2.058 172.657 174.600 0.192 0.000 1.711 247 S CA -1.474 56.845 58.200 0.198 0.000 1.274 247 S CB 0.044 63.352 63.200 0.179 0.000 1.257 247 S HN -0.192 nan 8.310 nan 0.000 0.404 248 P HA -0.134 nan 4.420 nan 0.000 0.217 248 P C 0.862 178.301 177.300 0.232 0.000 1.162 248 P CA 1.389 64.615 63.100 0.209 0.000 0.901 248 P CB 0.089 31.910 31.700 0.201 0.000 0.793 249 N N -1.268 117.561 118.700 0.215 0.000 2.398 249 N HA 0.009 4.749 4.740 -0.000 0.000 0.188 249 N C 1.488 177.118 175.510 0.201 0.000 1.122 249 N CA -0.063 53.127 53.050 0.233 0.000 0.866 249 N CB -0.345 38.285 38.487 0.240 0.000 0.970 249 N HN 0.053 nan 8.380 nan 0.000 0.462 250 L N 1.280 122.610 121.223 0.178 0.000 1.991 250 L HA -0.164 4.176 4.340 -0.000 0.000 0.221 250 L C 1.815 178.768 176.870 0.139 0.000 1.079 250 L CA 1.750 56.676 54.840 0.143 0.000 0.778 250 L CB -0.629 41.512 42.059 0.136 0.000 0.893 250 L HN 0.146 nan 8.230 nan 0.000 0.437 251 L N -0.989 120.338 121.223 0.173 0.000 2.551 251 L HA 0.113 4.453 4.340 -0.000 0.000 0.228 251 L C 0.972 177.998 176.870 0.259 0.000 1.153 251 L CA 0.211 55.161 54.840 0.183 0.000 0.851 251 L CB -0.856 41.355 42.059 0.252 0.000 0.959 251 L HN 0.418 nan 8.230 nan 0.000 0.451 252 G N -0.978 107.968 108.800 0.244 0.000 2.452 252 G HA2 0.182 4.142 3.960 -0.000 0.000 0.324 252 G HA3 0.182 4.142 3.960 -0.000 0.000 0.324 252 G C -1.211 173.834 174.900 0.241 0.000 1.214 252 G CA -0.452 44.796 45.100 0.246 0.000 0.947 252 G HN -0.117 nan 8.290 nan 0.000 0.478 253 D N 1.904 122.441 120.400 0.227 0.000 2.472 253 D HA 0.042 4.682 4.640 -0.000 0.000 0.237 253 D C -1.041 175.441 176.300 0.304 0.000 1.141 253 D CA -0.924 53.218 54.000 0.236 0.000 0.875 253 D CB 1.992 42.933 40.800 0.234 0.000 1.192 253 D HN 0.173 nan 8.370 nan 0.000 0.450 254 P HA 0.032 nan 4.420 nan 0.000 0.245 254 P C 0.840 178.376 177.300 0.394 0.000 1.203 254 P CA 0.141 63.486 63.100 0.408 0.000 0.792 254 P CB 0.596 32.448 31.700 0.254 0.000 0.997 255 E N 1.225 121.589 120.200 0.273 0.000 2.209 255 E HA -0.155 4.195 4.350 -0.000 0.000 0.196 255 E C 1.356 178.078 176.600 0.203 0.000 0.993 255 E CA 0.884 57.414 56.400 0.216 0.000 0.819 255 E CB -1.032 28.779 29.700 0.184 0.000 0.745 255 E HN 0.051 nan 8.360 nan 0.000 0.477 256 N N -0.833 117.979 118.700 0.186 0.000 2.485 256 N HA -0.007 4.733 4.740 -0.000 0.000 0.199 256 N C -0.340 175.205 175.510 0.058 0.000 1.236 256 N CA 0.183 53.271 53.050 0.062 0.000 0.852 256 N CB -0.169 38.286 38.487 -0.054 0.000 1.018 256 N HN 0.135 nan 8.380 nan 0.000 0.457 257 F N -1.344 118.739 119.950 0.222 0.000 2.661 257 F HA 0.263 4.790 4.527 -0.000 0.000 0.306 257 F C 0.380 176.332 175.800 0.253 0.000 1.094 257 F CA -0.023 58.156 58.000 0.299 0.000 1.254 257 F CB 0.867 39.986 39.000 0.198 0.000 1.040 257 F HN -0.252 nan 8.300 nan 0.000 0.562 258 T N 2.005 116.709 114.554 0.249 0.000 2.864 258 T HA 0.282 4.632 4.350 -0.000 0.000 0.310 258 T C -2.585 172.001 174.700 -0.189 0.000 1.040 258 T CA -1.725 60.382 62.100 0.011 0.000 0.977 258 T CB 1.445 70.338 68.868 0.041 0.000 0.976 258 T HN -0.310 nan 8.240 nan 0.000 0.459 259 P HA 0.066 nan 4.420 nan 0.000 0.261 259 P C -0.215 176.880 177.300 -0.342 0.000 1.165 259 P CA -0.033 62.708 63.100 -0.599 0.000 0.759 259 P CB 0.258 31.519 31.700 -0.731 0.000 0.772 260 A N 3.693 126.288 122.820 -0.376 0.000 2.616 260 A HA -0.052 4.268 4.320 -0.000 0.000 0.234 260 A C 0.656 177.930 177.584 -0.516 0.000 1.024 260 A CA 0.714 52.421 52.037 -0.549 0.000 0.758 260 A CB -0.544 17.881 19.000 -0.958 0.000 0.939 260 A HN 0.584 nan 8.150 nan 0.000 0.510 261 N N 2.766 121.164 118.700 -0.504 0.000 2.531 261 N HA 0.404 5.144 4.740 -0.000 0.000 0.268 261 N C -2.462 172.782 175.510 -0.442 0.000 1.023 261 N CA -2.198 50.642 53.050 -0.350 0.000 0.896 261 N CB 1.784 40.200 38.487 -0.118 0.000 1.233 261 N HN 0.109 nan 8.380 nan 0.000 0.512 262 P HA 0.001 nan 4.420 nan 0.000 0.226 262 P C 0.716 178.064 177.300 0.079 0.000 1.146 262 P CA 1.012 63.797 63.100 -0.526 0.000 0.773 262 P CB 0.371 31.872 31.700 -0.333 0.000 0.772 263 L N -3.010 118.265 121.223 0.086 0.000 2.664 263 L HA 0.169 4.509 4.340 -0.000 0.000 0.233 263 L C 0.154 177.093 176.870 0.115 0.000 1.113 263 L CA -0.004 54.910 54.840 0.124 0.000 0.896 263 L CB 0.543 42.623 42.059 0.036 0.000 1.163 263 L HN -0.304 nan 8.230 nan 0.000 0.497 264 V N -0.316 119.695 119.914 0.162 0.000 2.482 264 V HA 0.277 4.397 4.120 -0.000 0.000 0.295 264 V C -0.215 175.824 176.094 -0.092 0.000 1.026 264 V CA -0.411 61.899 62.300 0.017 0.000 0.856 264 V CB 1.650 33.475 31.823 0.004 0.000 1.001 264 V HN -0.003 nan 8.190 nan 0.000 0.424 265 T N 7.192 121.443 114.554 -0.504 0.000 2.733 265 T HA 0.379 4.729 4.350 -0.000 0.000 0.294 265 T C -2.378 172.080 174.700 -0.404 0.000 0.956 265 T CA -0.990 60.529 62.100 -0.969 0.000 0.987 265 T CB 1.271 69.419 68.868 -1.200 0.000 0.920 265 T HN 0.413 nan 8.240 nan 0.000 0.470 266 P HA 0.057 nan 4.420 nan 0.000 0.265 266 P C -1.492 175.750 177.300 -0.098 0.000 1.187 266 P CA -1.094 61.950 63.100 -0.095 0.000 0.766 266 P CB 0.349 32.056 31.700 0.011 0.000 0.820 267 P HA -0.146 nan 4.420 nan 0.000 0.221 267 P C 0.096 177.466 177.300 0.116 0.000 1.150 267 P CA 1.595 64.662 63.100 -0.057 0.000 0.800 267 P CB 0.122 31.731 31.700 -0.152 0.000 0.787 268 H N -0.260 118.817 119.070 0.013 0.000 2.499 268 H HA 0.345 4.901 4.556 -0.000 0.000 0.262 268 H C 0.224 175.583 175.328 0.051 0.000 1.363 268 H CA -0.745 55.325 56.048 0.036 0.000 1.072 268 H CB -0.254 29.533 29.762 0.043 0.000 1.602 268 H HN 0.098 nan 8.280 nan 0.000 0.526 269 I N 3.021 123.683 120.570 0.153 0.000 2.308 269 I HA 0.070 4.240 4.170 -0.000 0.000 0.293 269 I C -0.658 175.504 176.117 0.074 0.000 1.078 269 I CA -0.355 61.011 61.300 0.110 0.000 1.292 269 I CB -0.258 37.784 38.000 0.069 0.000 1.423 269 I HN 0.179 nan 8.210 nan 0.000 0.493 270 K N 7.396 127.814 120.400 0.030 0.000 2.350 270 K HA 0.691 5.011 4.320 -0.000 0.000 0.241 270 K C -2.644 173.850 176.600 -0.177 0.000 0.994 270 K CA -1.807 54.418 56.287 -0.103 0.000 0.839 270 K CB 1.293 33.804 32.500 0.019 0.000 1.244 270 K HN 0.246 nan 8.250 nan 0.000 0.443 271 P HA 0.264 nan 4.420 nan 0.000 0.304 271 P C -0.678 176.427 177.300 -0.326 0.000 1.310 271 P CA -0.685 62.250 63.100 -0.275 0.000 0.796 271 P CB 0.577 32.072 31.700 -0.342 0.000 1.297 272 E N 0.613 120.453 120.200 -0.601 0.000 2.390 272 E HA -0.039 4.311 4.350 -0.000 0.000 0.261 272 E C 1.401 177.496 176.600 -0.842 0.000 1.076 272 E CA -0.072 55.809 56.400 -0.864 0.000 0.905 272 E CB 0.084 28.883 29.700 -1.503 0.000 0.984 272 E HN 0.657 nan 8.360 nan 0.000 0.427 273 W N 4.384 125.323 121.300 -0.601 0.000 2.290 273 W HA -0.336 4.324 4.660 -0.000 0.000 0.311 273 W C 1.270 177.574 176.519 -0.358 0.000 1.238 273 W CA 1.598 58.726 57.345 -0.361 0.000 1.255 273 W CB -1.159 28.198 29.460 -0.172 0.000 1.145 273 W HN 0.630 nan 8.180 nan 0.000 0.506 274 Y N -2.194 117.389 120.300 -1.196 0.000 2.680 274 Y HA 0.076 4.626 4.550 -0.000 0.000 0.303 274 Y C 1.531 177.012 175.900 -0.699 0.000 1.166 274 Y CA 0.434 57.797 58.100 -1.230 0.000 1.344 274 Y CB -1.761 35.325 38.460 -2.290 0.000 1.002 274 Y HN -0.173 nan 8.280 nan 0.000 0.537 275 F N -0.658 119.028 119.950 -0.440 0.000 2.727 275 F HA 0.233 4.760 4.527 -0.000 0.000 0.302 275 F C 1.802 177.373 175.800 -0.382 0.000 1.107 275 F CA -0.998 56.763 58.000 -0.399 0.000 1.277 275 F CB -0.465 38.273 39.000 -0.436 0.000 1.079 275 F HN 0.038 nan 8.300 nan 0.000 0.594 276 L N 0.111 121.319 121.223 -0.024 0.000 1.997 276 L HA -0.344 3.996 4.340 -0.000 0.000 0.227 276 L C 2.719 179.593 176.870 0.006 0.000 1.087 276 L CA 2.358 57.238 54.840 0.065 0.000 0.797 276 L CB -1.309 40.824 42.059 0.122 0.000 0.902 276 L HN 0.279 nan 8.230 nan 0.000 0.441 277 F N 0.478 120.446 119.950 0.029 0.000 2.141 277 F HA -0.300 4.227 4.527 -0.000 0.000 0.300 277 F C 2.236 177.997 175.800 -0.066 0.000 1.079 277 F CA 1.275 59.243 58.000 -0.054 0.000 1.264 277 F CB -1.031 37.891 39.000 -0.130 0.000 1.011 277 F HN 0.011 nan 8.300 nan 0.000 0.487 278 A N -0.297 121.886 122.820 -1.063 0.000 1.903 278 A HA -0.084 4.236 4.320 -0.000 0.000 0.213 278 A C 2.122 179.562 177.584 -0.241 0.000 1.185 278 A CA 0.956 52.586 52.037 -0.678 0.000 0.628 278 A CB -1.664 16.864 19.000 -0.786 0.000 0.830 278 A HN 0.569 nan 8.150 nan 0.000 0.446 279 Y N 1.274 121.375 120.300 -0.331 0.000 2.193 279 Y HA -0.212 4.338 4.550 -0.000 0.000 0.285 279 Y C 2.526 178.332 175.900 -0.157 0.000 1.166 279 Y CA 0.984 58.958 58.100 -0.211 0.000 1.181 279 Y CB -0.693 37.663 38.460 -0.173 0.000 0.976 279 Y HN 0.311 nan 8.280 nan 0.000 0.520 280 A N 0.304 123.035 122.820 -0.147 0.000 1.877 280 A HA -0.152 4.168 4.320 -0.000 0.000 0.216 280 A C 2.407 179.895 177.584 -0.159 0.000 1.186 280 A CA 1.928 53.838 52.037 -0.212 0.000 0.620 280 A CB -1.072 17.863 19.000 -0.108 0.000 0.822 280 A HN 0.514 nan 8.150 nan 0.000 0.443 281 I N -0.768 119.748 120.570 -0.091 0.000 2.226 281 I HA -0.220 3.950 4.170 -0.000 0.000 0.245 281 I C 2.431 178.518 176.117 -0.051 0.000 1.100 281 I CA 1.182 62.468 61.300 -0.024 0.000 1.374 281 I CB -0.307 37.724 38.000 0.052 0.000 1.057 281 I HN 0.390 nan 8.210 nan 0.000 0.413 282 L N 1.249 122.423 121.223 -0.082 0.000 2.081 282 L HA -0.197 4.143 4.340 -0.000 0.000 0.212 282 L C 2.357 179.163 176.870 -0.106 0.000 1.080 282 L CA 1.877 56.670 54.840 -0.079 0.000 0.754 282 L CB -0.538 41.486 42.059 -0.058 0.000 0.893 282 L HN 0.120 nan 8.230 nan 0.000 0.433 283 R N -1.172 119.218 120.500 -0.183 0.000 2.319 283 R HA 0.087 4.427 4.340 -0.000 0.000 0.204 283 R C 1.790 178.010 176.300 -0.132 0.000 0.954 283 R CA 0.588 56.568 56.100 -0.200 0.000 1.066 283 R CB -0.144 29.939 30.300 -0.361 0.000 0.991 283 R HN 0.409 nan 8.270 nan 0.000 0.486 284 S N 1.055 116.699 115.700 -0.093 0.000 2.339 284 S HA 0.063 4.533 4.470 -0.000 0.000 0.213 284 S C 0.697 175.271 174.600 -0.043 0.000 1.033 284 S CA 0.181 58.349 58.200 -0.054 0.000 0.950 284 S CB 0.086 63.273 63.200 -0.022 0.000 0.893 284 S HN 0.025 nan 8.310 nan 0.000 0.492 285 I N 4.358 124.903 120.570 -0.043 0.000 2.671 285 I HA 0.093 4.263 4.170 -0.000 0.000 0.285 285 I C -1.958 174.134 176.117 -0.041 0.000 1.148 285 I CA -1.858 59.416 61.300 -0.042 0.000 1.386 285 I CB -0.040 37.929 38.000 -0.050 0.000 1.406 285 I HN 0.130 nan 8.210 nan 0.000 0.540 286 P HA 0.099 nan 4.420 nan 0.000 0.214 286 P C -0.600 176.684 177.300 -0.026 0.000 1.807 286 P CA -0.015 63.067 63.100 -0.029 0.000 0.921 286 P CB 0.129 31.815 31.700 -0.023 0.000 1.835 287 N N 0.889 119.571 118.700 -0.029 0.000 2.371 287 N HA 0.084 4.824 4.740 -0.000 0.000 0.280 287 N C 0.609 176.101 175.510 -0.029 0.000 1.084 287 N CA -0.392 52.642 53.050 -0.026 0.000 0.892 287 N CB 2.323 40.794 38.487 -0.028 0.000 1.653 287 N HN -0.208 nan 8.380 nan 0.000 0.480 288 K N 1.774 122.161 120.400 -0.023 0.000 1.988 288 K HA -0.186 4.134 4.320 -0.000 0.000 0.221 288 K C 1.711 178.288 176.600 -0.039 0.000 1.053 288 K CA 1.781 58.053 56.287 -0.026 0.000 0.959 288 K CB -0.192 32.299 32.500 -0.014 0.000 0.728 288 K HN 0.428 nan 8.250 nan 0.000 0.447 289 L N 0.909 122.109 121.223 -0.038 0.000 2.083 289 L HA -0.044 4.296 4.340 -0.000 0.000 0.209 289 L C 2.127 178.967 176.870 -0.050 0.000 1.083 289 L CA 2.354 57.166 54.840 -0.047 0.000 0.752 289 L CB -1.149 40.883 42.059 -0.045 0.000 0.899 289 L HN 0.415 nan 8.230 nan 0.000 0.433 290 G N -1.011 107.761 108.800 -0.047 0.000 2.421 290 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.216 290 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.216 290 G C 1.536 176.402 174.900 -0.058 0.000 1.171 290 G CA 0.609 45.676 45.100 -0.055 0.000 0.775 290 G HN 0.589 nan 8.290 nan 0.000 0.543 291 G N 0.376 109.145 108.800 -0.052 0.000 2.446 291 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.217 291 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.217 291 G C 1.804 176.673 174.900 -0.052 0.000 1.168 291 G CA 1.311 46.380 45.100 -0.051 0.000 0.771 291 G HN 0.332 nan 8.290 nan 0.000 0.551 292 V N 0.916 120.793 119.914 -0.060 0.000 2.295 292 V HA -0.150 3.970 4.120 -0.000 0.000 0.246 292 V C 2.938 179.002 176.094 -0.051 0.000 1.049 292 V CA 1.606 63.862 62.300 -0.073 0.000 1.024 292 V CB -0.504 31.265 31.823 -0.090 0.000 0.648 292 V HN 0.347 nan 8.190 nan 0.000 0.447 293 L N 0.018 121.215 121.223 -0.044 0.000 2.012 293 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 293 L C 2.763 179.630 176.870 -0.004 0.000 1.073 293 L CA 1.726 56.551 54.840 -0.025 0.000 0.748 293 L CB -0.854 41.183 42.059 -0.038 0.000 0.891 293 L HN 0.377 nan 8.230 nan 0.000 0.431 294 A N -0.105 122.696 122.820 -0.032 0.000 1.940 294 A HA -0.249 4.070 4.320 -0.000 0.000 0.219 294 A C 2.191 179.856 177.584 0.135 0.000 1.176 294 A CA 1.896 53.926 52.037 -0.012 0.000 0.631 294 A CB -0.704 18.262 19.000 -0.057 0.000 0.814 294 A HN 0.348 nan 8.150 nan 0.000 0.446 295 L N -0.203 121.053 121.223 0.054 0.000 1.994 295 L HA -0.052 4.288 4.340 -0.000 0.000 0.208 295 L C 2.672 179.581 176.870 0.066 0.000 1.071 295 L CA 2.350 57.209 54.840 0.032 0.000 0.745 295 L CB -1.178 40.848 42.059 -0.055 0.000 0.892 295 L HN 0.352 nan 8.230 nan 0.000 0.431 296 A N -0.099 122.749 122.820 0.046 0.000 1.859 296 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 296 A C 2.465 180.143 177.584 0.155 0.000 1.198 296 A CA 2.572 54.651 52.037 0.070 0.000 0.629 296 A CB -1.524 17.507 19.000 0.052 0.000 0.830 296 A HN 0.646 nan 8.150 nan 0.000 0.446 297 A N 0.160 123.103 122.820 0.204 0.000 2.024 297 A HA -0.113 4.207 4.320 -0.000 0.000 0.220 297 A C 2.417 180.264 177.584 0.438 0.000 1.164 297 A CA 2.380 54.612 52.037 0.325 0.000 0.643 297 A CB -1.086 18.124 19.000 0.349 0.000 0.806 297 A HN 1.231 nan 8.150 nan 0.000 0.451 298 S N -1.071 114.897 115.700 0.447 0.000 2.440 298 S HA -0.082 4.388 4.470 -0.000 0.000 0.238 298 S C 1.463 176.244 174.600 0.303 0.000 1.010 298 S CA 1.657 60.084 58.200 0.379 0.000 0.972 298 S CB -0.316 63.040 63.200 0.260 0.000 0.774 298 S HN 0.294 nan 8.310 nan 0.000 0.501 299 V N 0.500 120.558 119.914 0.240 0.000 2.911 299 V HA 0.281 4.401 4.120 -0.000 0.000 0.237 299 V C 2.159 178.305 176.094 0.086 0.000 1.156 299 V CA 0.409 62.816 62.300 0.178 0.000 1.180 299 V CB -0.395 31.524 31.823 0.161 0.000 0.932 299 V HN 0.380 nan 8.190 nan 0.000 0.483 300 L N 0.266 121.565 121.223 0.128 0.000 2.349 300 L HA -0.155 4.185 4.340 -0.000 0.000 0.220 300 L C 2.256 179.235 176.870 0.182 0.000 1.130 300 L CA 1.470 56.402 54.840 0.154 0.000 0.791 300 L CB -0.446 41.767 42.059 0.256 0.000 0.918 300 L HN 0.357 nan 8.230 nan 0.000 0.444 301 I N -0.048 120.631 120.570 0.183 0.000 2.567 301 I HA -0.289 3.881 4.170 -0.000 0.000 0.257 301 I C 2.227 178.416 176.117 0.119 0.000 1.184 301 I CA 0.910 62.314 61.300 0.172 0.000 1.451 301 I CB 0.133 38.207 38.000 0.124 0.000 1.089 301 I HN 0.269 nan 8.210 nan 0.000 0.441 302 L N -0.286 120.969 121.223 0.053 0.000 2.127 302 L HA -0.247 4.093 4.340 -0.000 0.000 0.211 302 L C 2.251 179.246 176.870 0.207 0.000 1.089 302 L CA 1.475 56.361 54.840 0.077 0.000 0.757 302 L CB -0.669 41.318 42.059 -0.120 0.000 0.899 302 L HN 0.241 nan 8.230 nan 0.000 0.434 303 F N -0.319 119.772 119.950 0.235 0.000 2.333 303 F HA -0.197 4.330 4.527 -0.000 0.000 0.300 303 F C 2.194 178.104 175.800 0.183 0.000 1.083 303 F CA 0.573 58.718 58.000 0.240 0.000 1.395 303 F CB -0.029 39.089 39.000 0.196 0.000 1.056 303 F HN 0.036 nan 8.300 nan 0.000 0.529 304 L N -0.763 120.654 121.223 0.323 0.000 2.341 304 L HA -0.132 4.208 4.340 -0.000 0.000 0.214 304 L C 2.232 179.116 176.870 0.022 0.000 1.115 304 L CA -0.091 54.904 54.840 0.258 0.000 0.820 304 L CB -0.403 41.794 42.059 0.229 0.000 0.944 304 L HN 0.088 nan 8.230 nan 0.000 0.452 305 I N 0.959 121.460 120.570 -0.114 0.000 2.091 305 I HA -0.246 3.924 4.170 -0.000 0.000 0.240 305 I C 0.014 175.746 176.117 -0.643 0.000 1.046 305 I CA 2.131 63.170 61.300 -0.435 0.000 1.306 305 I CB -2.574 35.039 38.000 -0.645 0.000 1.018 305 I HN 0.175 nan 8.210 nan 0.000 0.404 306 P HA -0.185 nan 4.420 nan 0.000 0.217 306 P C 1.700 178.770 177.300 -0.384 0.000 1.148 306 P CA 1.597 64.327 63.100 -0.617 0.000 0.834 306 P CB -0.186 31.051 31.700 -0.772 0.000 0.783 307 F N -1.935 117.974 119.950 -0.068 0.000 2.710 307 F HA 0.113 4.640 4.527 -0.000 0.000 0.298 307 F C 1.596 177.387 175.800 -0.015 0.000 1.137 307 F CA 0.473 58.465 58.000 -0.014 0.000 1.444 307 F CB -0.859 38.146 39.000 0.008 0.000 1.111 307 F HN -0.162 nan 8.300 nan 0.000 0.580 308 L N -0.102 121.162 121.223 0.069 0.000 2.978 308 L HA 0.178 4.518 4.340 -0.000 0.000 0.239 308 L C -0.484 176.385 176.870 -0.002 0.000 1.293 308 L CA -0.161 54.699 54.840 0.032 0.000 1.085 308 L CB -0.659 41.397 42.059 -0.004 0.000 1.432 308 L HN 0.051 nan 8.230 nan 0.000 0.512 309 H N 0.436 119.473 119.070 -0.054 0.000 2.541 309 H HA 0.274 4.830 4.556 -0.000 0.000 0.316 309 H C 0.557 175.882 175.328 -0.005 0.000 1.043 309 H CA -0.346 55.679 56.048 -0.037 0.000 1.232 309 H CB 0.940 30.720 29.762 0.031 0.000 1.406 309 H HN -0.084 nan 8.280 nan 0.000 0.469 310 K N 2.729 122.950 120.400 -0.297 0.000 2.399 310 K HA 0.072 4.392 4.320 -0.000 0.000 0.196 310 K C 0.618 177.083 176.600 -0.226 0.000 1.103 310 K CA -0.051 56.138 56.287 -0.164 0.000 0.986 310 K CB 0.557 33.005 32.500 -0.085 0.000 0.952 310 K HN 0.469 nan 8.250 nan 0.000 0.541 311 S N 1.588 117.015 115.700 -0.454 0.000 2.563 311 S HA 0.019 4.489 4.470 -0.000 0.000 0.284 311 S C 1.010 175.541 174.600 -0.114 0.000 1.331 311 S CA 0.126 58.164 58.200 -0.269 0.000 1.047 311 S CB 0.619 63.641 63.200 -0.298 0.000 0.859 311 S HN 0.090 nan 8.310 nan 0.000 0.514 312 K N 2.067 122.436 120.400 -0.053 0.000 2.426 312 K HA 0.101 4.421 4.320 -0.000 0.000 0.193 312 K C 0.457 177.046 176.600 -0.019 0.000 1.028 312 K CA 0.424 56.672 56.287 -0.063 0.000 1.047 312 K CB 0.160 32.544 32.500 -0.194 0.000 0.821 312 K HN 0.655 nan 8.250 nan 0.000 0.513 313 Q N -0.105 119.709 119.800 0.024 0.000 2.248 313 Q HA 0.261 4.601 4.340 -0.000 0.000 0.263 313 Q C 0.687 176.720 176.000 0.055 0.000 1.007 313 Q CA -0.415 55.413 55.803 0.041 0.000 0.877 313 Q CB 2.093 30.870 28.738 0.065 0.000 1.315 313 Q HN -0.014 nan 8.270 nan 0.000 0.454 314 R N 0.162 120.654 120.500 -0.012 0.000 2.066 314 R HA -0.017 4.323 4.340 -0.000 0.000 0.224 314 R C 0.811 177.031 176.300 -0.133 0.000 1.122 314 R CA 1.536 57.585 56.100 -0.084 0.000 0.974 314 R CB 0.123 30.323 30.300 -0.168 0.000 0.871 314 R HN 0.798 nan 8.270 nan 0.000 0.435 315 T N -2.806 111.636 114.554 -0.187 0.000 2.910 315 T HA 0.281 4.631 4.350 -0.000 0.000 0.279 315 T C 0.894 175.336 174.700 -0.430 0.000 0.989 315 T CA -0.758 61.148 62.100 -0.323 0.000 0.968 315 T CB 1.249 69.944 68.868 -0.288 0.000 1.135 315 T HN 0.065 nan 8.240 nan 0.000 0.562 316 M N 0.296 119.450 119.600 -0.743 0.000 2.431 316 M HA 0.101 4.581 4.480 -0.000 0.000 0.237 316 M C 1.817 177.749 176.300 -0.613 0.000 1.130 316 M CA -0.065 54.784 55.300 -0.752 0.000 1.002 316 M CB -0.289 31.578 32.600 -1.221 0.000 1.524 316 M HN 0.754 nan 8.290 nan 0.000 0.482 317 T N 0.719 114.916 114.554 -0.594 0.000 2.699 317 T HA -0.137 4.212 4.350 -0.000 0.000 0.268 317 T C 0.868 175.450 174.700 -0.195 0.000 1.036 317 T CA 1.500 63.331 62.100 -0.447 0.000 1.147 317 T CB -0.256 68.171 68.868 -0.735 0.000 0.862 317 T HN 0.438 nan 8.240 nan 0.000 0.446 318 F N 0.695 120.611 119.950 -0.055 0.000 2.750 318 F HA 0.387 4.914 4.527 -0.000 0.000 0.297 318 F C 0.852 176.632 175.800 -0.034 0.000 1.138 318 F CA -0.700 57.287 58.000 -0.022 0.000 1.346 318 F CB 0.315 39.313 39.000 -0.004 0.000 0.965 318 F HN -0.304 nan 8.300 nan 0.000 0.514 319 R N 1.906 122.441 120.500 0.058 0.000 2.513 319 R HA 0.175 4.514 4.340 -0.000 0.000 0.283 319 R C -2.047 174.266 176.300 0.020 0.000 1.535 319 R CA -1.349 54.761 56.100 0.018 0.000 1.315 319 R CB 1.008 31.272 30.300 -0.060 0.000 1.163 319 R HN -0.052 nan 8.270 nan 0.000 0.573 320 P HA -0.161 nan 4.420 nan 0.000 0.220 320 P C 1.031 178.383 177.300 0.086 0.000 1.148 320 P CA 1.123 64.273 63.100 0.085 0.000 0.803 320 P CB 0.463 32.212 31.700 0.081 0.000 0.782 321 L N -0.529 120.733 121.223 0.064 0.000 2.044 321 L HA -0.066 4.274 4.340 -0.000 0.000 0.205 321 L C 2.775 179.695 176.870 0.084 0.000 1.075 321 L CA 1.366 56.243 54.840 0.062 0.000 0.747 321 L CB -1.280 40.803 42.059 0.040 0.000 0.903 321 L HN -0.044 nan 8.230 nan 0.000 0.435 322 S N -0.397 115.355 115.700 0.086 0.000 2.383 322 S HA -0.232 4.238 4.470 -0.000 0.000 0.229 322 S C 1.943 176.672 174.600 0.215 0.000 1.030 322 S CA 1.281 59.586 58.200 0.175 0.000 1.002 322 S CB -0.233 63.006 63.200 0.066 0.000 0.829 322 S HN 0.420 nan 8.310 nan 0.000 0.467 323 Q N 0.326 120.199 119.800 0.122 0.000 2.045 323 Q HA -0.147 4.193 4.340 -0.000 0.000 0.206 323 Q C 2.427 178.670 176.000 0.406 0.000 0.991 323 Q CA 1.825 57.775 55.803 0.245 0.000 0.851 323 Q CB -0.667 28.237 28.738 0.276 0.000 0.911 323 Q HN 0.426 nan 8.270 nan 0.000 0.418 324 T N 1.373 116.105 114.554 0.296 0.000 2.684 324 T HA -0.157 4.193 4.350 -0.000 0.000 0.267 324 T C 1.737 176.551 174.700 0.189 0.000 1.036 324 T CA 1.111 63.367 62.100 0.260 0.000 1.148 324 T CB -0.314 68.641 68.868 0.144 0.000 0.863 324 T HN 0.078 nan 8.240 nan 0.000 0.436 325 L N 0.691 121.966 121.223 0.088 0.000 2.012 325 L HA 0.007 4.347 4.340 -0.000 0.000 0.210 325 L C 1.993 178.821 176.870 -0.070 0.000 1.073 325 L CA 1.655 56.425 54.840 -0.116 0.000 0.748 325 L CB -1.121 40.734 42.059 -0.340 0.000 0.891 325 L HN 0.318 nan 8.230 nan 0.000 0.431 326 F N -1.181 118.828 119.950 0.098 0.000 2.095 326 F HA -0.284 4.243 4.527 -0.000 0.000 0.298 326 F C 1.931 177.668 175.800 -0.106 0.000 1.104 326 F CA 1.910 59.991 58.000 0.135 0.000 1.232 326 F CB -0.604 38.370 39.000 -0.043 0.000 0.987 326 F HN 0.119 nan 8.300 nan 0.000 0.475 327 W N -0.465 120.941 121.300 0.178 0.000 2.519 327 W HA -0.042 4.618 4.660 -0.000 0.000 0.266 327 W C 2.010 178.493 176.519 -0.061 0.000 1.253 327 W CA 0.181 57.547 57.345 0.035 0.000 1.274 327 W CB -0.299 29.248 29.460 0.144 0.000 1.114 327 W HN 0.086 nan 8.180 nan 0.000 0.596 328 L N 0.094 121.400 121.223 0.138 0.000 2.156 328 L HA -0.065 4.275 4.340 -0.000 0.000 0.208 328 L C 2.146 178.993 176.870 -0.039 0.000 1.095 328 L CA 1.460 56.326 54.840 0.044 0.000 0.770 328 L CB -0.895 41.161 42.059 -0.004 0.000 0.914 328 L HN 0.051 nan 8.230 nan 0.000 0.439 329 L N -1.649 119.494 121.223 -0.133 0.000 2.072 329 L HA -0.080 4.260 4.340 -0.000 0.000 0.205 329 L C 2.262 179.028 176.870 -0.172 0.000 1.079 329 L CA 1.596 56.334 54.840 -0.171 0.000 0.752 329 L CB -0.547 41.371 42.059 -0.235 0.000 0.906 329 L HN 0.056 nan 8.230 nan 0.000 0.436 330 V N 0.488 120.250 119.914 -0.253 0.000 2.261 330 V HA -0.306 3.814 4.120 -0.000 0.000 0.246 330 V C 2.849 178.915 176.094 -0.047 0.000 1.047 330 V CA 1.788 63.979 62.300 -0.183 0.000 1.015 330 V CB -1.562 30.200 31.823 -0.101 0.000 0.642 330 V HN 0.603 nan 8.190 nan 0.000 0.446 331 A N 0.268 123.103 122.820 0.025 0.000 2.024 331 A HA -0.293 4.027 4.320 -0.000 0.000 0.220 331 A C 2.168 179.757 177.584 0.008 0.000 1.164 331 A CA 2.056 54.109 52.037 0.027 0.000 0.643 331 A CB -0.836 18.188 19.000 0.041 0.000 0.806 331 A HN 0.609 nan 8.150 nan 0.000 0.451 332 N N 0.278 118.976 118.700 -0.003 0.000 2.120 332 N HA -0.103 4.637 4.740 -0.000 0.000 0.188 332 N C 1.661 177.177 175.510 0.010 0.000 1.024 332 N CA 1.587 54.647 53.050 0.017 0.000 0.852 332 N CB -0.261 38.239 38.487 0.021 0.000 1.003 332 N HN 0.543 nan 8.380 nan 0.000 0.424 333 L N 0.260 121.456 121.223 -0.045 0.000 2.072 333 L HA -0.108 4.232 4.340 -0.000 0.000 0.205 333 L C 2.369 179.211 176.870 -0.047 0.000 1.079 333 L CA 0.338 55.112 54.840 -0.111 0.000 0.752 333 L CB -0.461 41.443 42.059 -0.259 0.000 0.906 333 L HN 0.152 nan 8.230 nan 0.000 0.436 334 L N 0.221 121.425 121.223 -0.033 0.000 2.129 334 L HA -0.242 4.098 4.340 -0.000 0.000 0.212 334 L C 2.204 179.114 176.870 0.068 0.000 1.087 334 L CA 1.798 56.642 54.840 0.007 0.000 0.757 334 L CB -0.384 41.674 42.059 -0.001 0.000 0.896 334 L HN 0.135 nan 8.230 nan 0.000 0.434 335 I N -1.738 118.883 120.570 0.084 0.000 2.235 335 I HA -0.278 3.892 4.170 -0.000 0.000 0.241 335 I C 2.262 178.509 176.117 0.216 0.000 1.085 335 I CA 0.887 62.298 61.300 0.185 0.000 1.378 335 I CB -0.157 37.941 38.000 0.164 0.000 1.076 335 I HN 0.190 nan 8.210 nan 0.000 0.415 336 L N 0.262 121.553 121.223 0.114 0.000 2.129 336 L HA -0.258 4.082 4.340 -0.000 0.000 0.212 336 L C 2.536 179.455 176.870 0.083 0.000 1.087 336 L CA 1.593 56.476 54.840 0.072 0.000 0.757 336 L CB -1.017 41.071 42.059 0.049 0.000 0.896 336 L HN 0.286 nan 8.230 nan 0.000 0.434 337 T N -1.591 113.042 114.554 0.133 0.000 2.746 337 T HA -0.242 4.108 4.350 -0.000 0.000 0.267 337 T C 1.322 176.103 174.700 0.135 0.000 1.039 337 T CA 1.476 63.666 62.100 0.150 0.000 1.142 337 T CB -0.414 68.553 68.868 0.166 0.000 0.866 337 T HN 0.546 nan 8.240 nan 0.000 0.444 338 W N 2.160 123.434 121.300 -0.043 0.000 2.355 338 W HA -0.086 4.574 4.660 -0.000 0.000 0.309 338 W C 1.649 178.062 176.519 -0.177 0.000 1.206 338 W CA 0.501 57.789 57.345 -0.094 0.000 1.284 338 W CB -0.610 28.798 29.460 -0.086 0.000 1.145 338 W HN 0.034 nan 8.180 nan 0.000 0.502 339 I N 1.421 121.771 120.570 -0.367 0.000 2.208 339 I HA -0.208 3.962 4.170 -0.000 0.000 0.245 339 I C 2.536 178.347 176.117 -0.510 0.000 1.097 339 I CA 1.961 62.853 61.300 -0.679 0.000 1.363 339 I CB -2.054 35.741 38.000 -0.341 0.000 1.051 339 I HN 0.258 nan 8.210 nan 0.000 0.413 340 G N 0.178 108.830 108.800 -0.247 0.000 2.470 340 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.220 340 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.220 340 G C 1.536 176.398 174.900 -0.063 0.000 1.121 340 G CA 1.004 46.027 45.100 -0.128 0.000 0.766 340 G HN 0.547 nan 8.290 nan 0.000 0.553 341 S N -1.017 114.580 115.700 -0.171 0.000 2.597 341 S HA 0.321 4.791 4.470 -0.000 0.000 0.224 341 S C 0.568 174.987 174.600 -0.301 0.000 0.955 341 S CA -0.311 57.804 58.200 -0.141 0.000 0.933 341 S CB 0.263 63.423 63.200 -0.066 0.000 0.788 341 S HN 0.183 nan 8.310 nan 0.000 0.488 342 Q N 1.901 121.387 119.800 -0.524 0.000 2.399 342 Q HA 0.571 4.911 4.340 -0.000 0.000 0.276 342 Q C -2.804 172.961 176.000 -0.392 0.000 1.098 342 Q CA -2.331 53.070 55.803 -0.671 0.000 0.827 342 Q CB 1.472 29.203 28.738 -1.680 0.000 1.386 342 Q HN 0.197 nan 8.270 nan 0.000 0.443 343 P HA 0.083 nan 4.420 nan 0.000 0.272 343 P C -0.230 177.087 177.300 0.028 0.000 1.240 343 P CA -0.260 62.830 63.100 -0.016 0.000 0.791 343 P CB 0.606 32.345 31.700 0.065 0.000 0.978 344 V N 1.256 121.172 119.914 0.003 0.000 2.071 344 V HA 0.180 4.300 4.120 -0.000 0.000 0.254 344 V C 0.572 176.688 176.094 0.037 0.000 1.456 344 V CA 0.565 62.862 62.300 -0.005 0.000 1.383 344 V CB -1.717 30.080 31.823 -0.043 0.000 1.433 344 V HN 0.523 nan 8.190 nan 0.000 0.499 345 E N 0.217 120.468 120.200 0.086 0.000 2.413 345 E HA 0.409 4.759 4.350 -0.000 0.000 0.277 345 E C -0.944 175.655 176.600 -0.001 0.000 0.958 345 E CA -1.110 55.319 56.400 0.048 0.000 0.779 345 E CB 2.076 31.795 29.700 0.031 0.000 1.278 345 E HN 0.638 nan 8.360 nan 0.000 0.456 346 H N 2.476 121.481 119.070 -0.108 0.000 2.852 346 H HA 0.070 4.626 4.556 -0.000 0.000 0.362 346 H C -1.488 173.625 175.328 -0.358 0.000 1.122 346 H CA -0.829 55.127 56.048 -0.154 0.000 1.419 346 H CB 0.916 30.614 29.762 -0.105 0.000 1.401 346 H HN 0.255 nan 8.280 nan 0.000 0.609 347 P HA -0.063 nan 4.420 nan 0.000 0.240 347 P C 1.122 178.170 177.300 -0.419 0.000 1.190 347 P CA 0.707 63.092 63.100 -1.192 0.000 0.781 347 P CB 0.172 31.364 31.700 -0.847 0.000 0.931 348 F N 0.817 120.607 119.950 -0.267 0.000 2.063 348 F HA -0.235 4.292 4.527 -0.000 0.000 0.298 348 F C 2.547 178.240 175.800 -0.179 0.000 1.109 348 F CA 0.733 58.579 58.000 -0.257 0.000 1.212 348 F CB -1.000 37.815 39.000 -0.309 0.000 0.973 348 F HN -0.225 nan 8.300 nan 0.000 0.480 349 I N -0.258 120.356 120.570 0.072 0.000 2.151 349 I HA -0.322 3.848 4.170 -0.000 0.000 0.243 349 I C 2.414 178.548 176.117 0.029 0.000 1.080 349 I CA 1.287 62.605 61.300 0.031 0.000 1.339 349 I CB -0.442 37.580 38.000 0.036 0.000 1.039 349 I HN 0.165 nan 8.210 nan 0.000 0.409 350 I N 1.053 121.646 120.570 0.039 0.000 2.202 350 I HA -0.234 3.936 4.170 -0.000 0.000 0.242 350 I C 2.293 178.438 176.117 0.047 0.000 1.091 350 I CA 1.570 62.899 61.300 0.049 0.000 1.368 350 I CB -0.234 37.813 38.000 0.078 0.000 1.058 350 I HN 0.062 nan 8.210 nan 0.000 0.410 351 I N 0.347 120.949 120.570 0.052 0.000 2.248 351 I HA -0.268 3.902 4.170 -0.000 0.000 0.248 351 I C 2.488 178.651 176.117 0.076 0.000 1.107 351 I CA 1.407 62.764 61.300 0.095 0.000 1.373 351 I CB -1.311 36.798 38.000 0.183 0.000 1.055 351 I HN 0.385 nan 8.210 nan 0.000 0.418 352 G N 0.356 109.177 108.800 0.036 0.000 2.552 352 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.216 352 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.216 352 G C 1.462 176.379 174.900 0.027 0.000 1.240 352 G CA 0.640 45.742 45.100 0.002 0.000 0.796 352 G HN 0.385 nan 8.290 nan 0.000 0.568 353 Q N -0.645 119.169 119.800 0.023 0.000 2.197 353 Q HA -0.186 4.154 4.340 -0.000 0.000 0.211 353 Q C 2.728 178.764 176.000 0.060 0.000 0.993 353 Q CA 1.626 57.450 55.803 0.035 0.000 0.883 353 Q CB -0.258 28.496 28.738 0.025 0.000 0.916 353 Q HN 0.354 nan 8.270 nan 0.000 0.418 354 M N -0.015 119.622 119.600 0.061 0.000 2.066 354 M HA -0.149 4.330 4.480 -0.000 0.000 0.259 354 M C 2.425 178.779 176.300 0.090 0.000 1.074 354 M CA 1.842 57.184 55.300 0.071 0.000 1.114 354 M CB -1.482 31.159 32.600 0.067 0.000 1.306 354 M HN 0.308 nan 8.290 nan 0.000 0.411 355 A N 0.064 122.939 122.820 0.092 0.000 1.958 355 A HA -0.196 4.123 4.320 -0.000 0.000 0.221 355 A C 2.497 180.168 177.584 0.145 0.000 1.178 355 A CA 2.551 54.650 52.037 0.104 0.000 0.642 355 A CB -0.978 18.078 19.000 0.093 0.000 0.816 355 A HN 0.563 nan 8.150 nan 0.000 0.453 356 S N -0.634 115.157 115.700 0.151 0.000 2.343 356 S HA -0.140 4.330 4.470 -0.000 0.000 0.219 356 S C 1.852 176.670 174.600 0.363 0.000 1.033 356 S CA 1.361 59.715 58.200 0.257 0.000 1.014 356 S CB -0.579 62.743 63.200 0.204 0.000 0.915 356 S HN 0.470 nan 8.310 nan 0.000 0.435 357 L N 1.874 123.235 121.223 0.229 0.000 2.051 357 L HA -0.135 4.205 4.340 -0.000 0.000 0.214 357 L C 2.463 179.450 176.870 0.195 0.000 1.076 357 L CA 1.892 56.848 54.840 0.193 0.000 0.758 357 L CB -1.090 41.030 42.059 0.102 0.000 0.890 357 L HN 0.309 nan 8.230 nan 0.000 0.433 358 S N -2.106 113.688 115.700 0.156 0.000 2.356 358 S HA -0.270 4.200 4.470 -0.000 0.000 0.223 358 S C 2.026 176.686 174.600 0.100 0.000 1.032 358 S CA 1.325 59.585 58.200 0.101 0.000 1.005 358 S CB -0.609 62.640 63.200 0.082 0.000 0.867 358 S HN 0.621 nan 8.310 nan 0.000 0.449 359 Y N 1.226 121.533 120.300 0.013 0.000 2.053 359 Y HA -0.177 4.373 4.550 -0.000 0.000 0.277 359 Y C 1.767 177.588 175.900 -0.131 0.000 1.159 359 Y CA 2.112 60.153 58.100 -0.098 0.000 1.125 359 Y CB -0.947 37.422 38.460 -0.152 0.000 0.969 359 Y HN 0.348 nan 8.280 nan 0.000 0.492 360 F N -0.183 119.769 119.950 0.004 0.000 2.333 360 F HA -0.171 4.356 4.527 -0.000 0.000 0.300 360 F C 2.312 178.056 175.800 -0.093 0.000 1.083 360 F CA 1.726 59.672 58.000 -0.089 0.000 1.395 360 F CB -0.667 38.361 39.000 0.047 0.000 1.056 360 F HN 0.051 nan 8.300 nan 0.000 0.529 361 T N -0.099 114.502 114.554 0.078 0.000 2.894 361 T HA 0.004 4.354 4.350 -0.000 0.000 0.258 361 T C 2.127 176.785 174.700 -0.070 0.000 1.043 361 T CA 0.777 62.889 62.100 0.020 0.000 1.141 361 T CB -0.286 68.594 68.868 0.020 0.000 0.873 361 T HN 0.166 nan 8.240 nan 0.000 0.449 362 I N 0.771 121.256 120.570 -0.141 0.000 2.423 362 I HA -0.118 4.052 4.170 -0.000 0.000 0.254 362 I C 2.068 178.053 176.117 -0.221 0.000 1.151 362 I CA 1.212 62.348 61.300 -0.272 0.000 1.421 362 I CB -0.266 37.541 38.000 -0.323 0.000 1.079 362 I HN 0.207 nan 8.210 nan 0.000 0.431 363 L N -0.431 120.700 121.223 -0.154 0.000 2.200 363 L HA -0.036 4.304 4.340 -0.000 0.000 0.200 363 L C 2.295 179.171 176.870 0.010 0.000 1.072 363 L CA 0.733 55.549 54.840 -0.041 0.000 0.787 363 L CB -0.117 41.785 42.059 -0.262 0.000 0.957 363 L HN 0.146 nan 8.230 nan 0.000 0.459 364 L N -0.984 120.241 121.223 0.003 0.000 2.209 364 L HA -0.037 4.303 4.340 -0.000 0.000 0.207 364 L C 2.055 178.947 176.870 0.037 0.000 1.094 364 L CA 0.992 55.858 54.840 0.044 0.000 0.790 364 L CB 0.005 42.113 42.059 0.082 0.000 0.932 364 L HN 0.225 nan 8.230 nan 0.000 0.447 365 I N -1.409 119.171 120.570 0.017 0.000 3.136 365 I HA -0.076 4.094 4.170 -0.000 0.000 0.262 365 I C 2.085 178.195 176.117 -0.011 0.000 1.132 365 I CA 0.188 61.492 61.300 0.007 0.000 1.450 365 I CB 0.147 38.148 38.000 0.002 0.000 1.315 365 I HN 0.031 nan 8.210 nan 0.000 0.460 366 L N 0.396 121.584 121.223 -0.057 0.000 1.925 366 L HA -0.197 4.143 4.340 -0.000 0.000 0.215 366 L C 2.478 179.317 176.870 -0.053 0.000 1.082 366 L CA 1.831 56.609 54.840 -0.103 0.000 0.764 366 L CB -0.787 41.142 42.059 -0.218 0.000 0.887 366 L HN 0.092 nan 8.230 nan 0.000 0.432 367 F N 0.476 120.387 119.950 -0.064 0.000 2.064 367 F HA -0.321 4.205 4.527 -0.000 0.000 0.292 367 F C -0.127 175.623 175.800 -0.082 0.000 1.107 367 F CA 2.210 60.164 58.000 -0.078 0.000 1.243 367 F CB -1.774 37.167 39.000 -0.099 0.000 0.949 367 F HN 0.238 nan 8.300 nan 0.000 0.506 368 P HA -0.124 nan 4.420 nan 0.000 0.221 368 P C 1.251 178.564 177.300 0.023 0.000 1.145 368 P CA 1.860 64.986 63.100 0.043 0.000 0.795 368 P CB -0.212 31.508 31.700 0.034 0.000 0.775 369 T N 0.436 115.005 114.554 0.025 0.000 2.770 369 T HA 0.000 4.350 4.350 -0.000 0.000 0.258 369 T C 1.886 176.591 174.700 0.008 0.000 1.039 369 T CA 0.728 62.833 62.100 0.008 0.000 1.143 369 T CB -0.438 68.429 68.868 -0.001 0.000 0.866 369 T HN -0.062 nan 8.240 nan 0.000 0.428 370 I N 1.861 122.438 120.570 0.011 0.000 2.335 370 I HA -0.105 4.065 4.170 -0.000 0.000 0.251 370 I C 2.789 178.917 176.117 0.018 0.000 1.129 370 I CA 1.272 62.580 61.300 0.013 0.000 1.402 370 I CB -1.904 36.105 38.000 0.015 0.000 1.069 370 I HN 0.297 nan 8.210 nan 0.000 0.424 371 G N 0.708 109.519 108.800 0.018 0.000 2.459 371 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.217 371 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.217 371 G C 1.690 176.573 174.900 -0.029 0.000 1.183 371 G CA 1.551 46.633 45.100 -0.030 0.000 0.776 371 G HN 0.320 nan 8.290 nan 0.000 0.552 372 T N 1.047 115.590 114.554 -0.018 0.000 2.684 372 T HA -0.155 4.195 4.350 -0.000 0.000 0.267 372 T C 2.266 176.971 174.700 0.009 0.000 1.036 372 T CA 1.297 63.393 62.100 -0.005 0.000 1.148 372 T CB -0.328 68.541 68.868 0.000 0.000 0.863 372 T HN 0.120 nan 8.240 nan 0.000 0.436 373 L N 1.321 122.549 121.223 0.009 0.000 1.971 373 L HA -0.146 4.194 4.340 -0.000 0.000 0.215 373 L C 2.379 179.261 176.870 0.020 0.000 1.072 373 L CA 1.951 56.799 54.840 0.013 0.000 0.758 373 L CB -0.730 41.335 42.059 0.009 0.000 0.889 373 L HN 0.282 nan 8.230 nan 0.000 0.433 374 E N -0.660 119.552 120.200 0.019 0.000 2.147 374 E HA -0.269 4.081 4.350 -0.000 0.000 0.199 374 E C 1.949 178.579 176.600 0.049 0.000 1.005 374 E CA 1.399 57.816 56.400 0.029 0.000 0.810 374 E CB -0.187 29.527 29.700 0.023 0.000 0.736 374 E HN 0.541 nan 8.360 nan 0.000 0.460 375 N N 0.655 119.387 118.700 0.053 0.000 2.104 375 N HA -0.158 4.582 4.740 -0.000 0.000 0.190 375 N C 1.471 177.048 175.510 0.111 0.000 1.024 375 N CA 1.129 54.242 53.050 0.104 0.000 0.853 375 N CB -0.088 38.445 38.487 0.076 0.000 1.008 375 N HN 0.164 nan 8.380 nan 0.000 0.424 376 K N 0.274 120.712 120.400 0.063 0.000 2.097 376 K HA 0.070 4.390 4.320 -0.000 0.000 0.205 376 K C 1.972 178.585 176.600 0.021 0.000 1.050 376 K CA 0.822 57.135 56.287 0.044 0.000 0.938 376 K CB -0.075 32.443 32.500 0.029 0.000 0.718 376 K HN 0.161 nan 8.250 nan 0.000 0.442 377 M N 0.519 120.130 119.600 0.019 0.000 2.460 377 M HA -0.098 4.382 4.480 -0.000 0.000 0.263 377 M C 1.570 177.858 176.300 -0.019 0.000 1.071 377 M CA 1.167 56.468 55.300 0.001 0.000 1.096 377 M CB 0.015 32.620 32.600 0.008 0.000 1.408 377 M HN 0.116 nan 8.290 nan 0.000 0.463 378 L N -0.675 120.538 121.223 -0.016 0.000 2.509 378 L HA 0.055 4.395 4.340 -0.000 0.000 0.222 378 L C 0.463 177.200 176.870 -0.221 0.000 1.123 378 L CA 0.033 54.819 54.840 -0.090 0.000 0.856 378 L CB -0.136 41.914 42.059 -0.015 0.000 0.985 378 L HN 0.423 nan 8.230 nan 0.000 0.456 379 N N -1.415 117.207 118.700 -0.131 0.000 2.920 379 N HA -0.215 4.524 4.740 -0.000 0.000 0.247 379 N C -0.582 174.848 175.510 -0.132 0.000 1.123 379 N CA 0.406 53.377 53.050 -0.131 0.000 0.711 379 N CB -1.475 36.915 38.487 -0.162 0.000 1.065 379 N HN 0.319 nan 8.380 nan 0.000 0.554 380 Y N 0.000 120.301 120.300 0.001 0.000 2.660 380 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 380 Y CA 0.000 58.102 58.100 0.003 0.000 1.940 380 Y CB 0.000 38.463 38.460 0.005 0.000 1.050 380 Y HN 0.000 nan 8.280 nan 0.000 0.758