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 1ktk_1_A DATA FIRST_RESID 3 DATA SEQUENCE KKDISNVKSD LLYAYTITPY DYKDCRVNFS TTHTLNIDTQ KYRGKDYYIS DATA SEQUENCE SEMSYEASXX FKRDDHVDVF GLFYILNSHT GEYIYGGITP AQNNKVNHKL DATA SEQUENCE LGNLFISXES QQNLNNKIIL EKDIVTFQEI DFKIRKYLMD NYKIYDATSP DATA SEQUENCE YVSGRIEIGT KDGKHEQIDL FDSPNEGTRS DIFAKYKDNR IINMKNFSHF DATA SEQUENCE DIYLEK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.615 176.600 0.025 0.000 0.988 3 K CA 0.000 56.299 56.287 0.020 0.000 0.838 3 K CB 0.000 32.510 32.500 0.017 0.000 1.064 4 K N 2.654 123.071 120.400 0.028 0.000 2.296 4 K HA -0.179 4.121 4.320 -0.033 0.000 0.247 4 K C -0.608 176.013 176.600 0.034 0.000 1.301 4 K CA 0.963 57.270 56.287 0.033 0.000 1.281 4 K CB -0.102 32.411 32.500 0.023 0.000 0.738 4 K HN 0.238 nan 8.250 nan 0.000 0.524 5 D N 5.386 125.814 120.400 0.046 0.000 2.772 5 D HA 0.012 4.632 4.640 -0.033 0.000 0.272 5 D C 1.179 177.518 176.300 0.065 0.000 1.314 5 D CA -0.319 53.708 54.000 0.046 0.000 0.835 5 D CB 0.122 40.947 40.800 0.042 0.000 1.080 5 D HN 0.420 nan 8.370 nan 0.000 0.482 6 I N 1.038 121.649 120.570 0.070 0.000 2.500 6 I HA -0.428 3.722 4.170 -0.033 0.000 0.236 6 I C 2.047 178.242 176.117 0.130 0.000 0.933 6 I CA 1.735 63.094 61.300 0.098 0.000 1.250 6 I CB -0.398 37.634 38.000 0.054 0.000 0.957 6 I HN 0.014 nan 8.210 nan 0.000 0.405 7 S N -0.485 115.272 115.700 0.096 0.000 2.414 7 S HA 0.021 4.471 4.470 -0.033 0.000 0.227 7 S C 1.160 175.815 174.600 0.092 0.000 1.022 7 S CA 0.239 58.501 58.200 0.104 0.000 0.958 7 S CB -0.283 62.963 63.200 0.078 0.000 0.797 7 S HN 0.488 nan 8.310 nan 0.000 0.493 8 N N 1.570 120.312 118.700 0.070 0.000 3.188 8 N HA 0.259 4.980 4.740 -0.033 0.000 0.279 8 N C -0.246 175.300 175.510 0.059 0.000 1.213 8 N CA 0.108 53.190 53.050 0.053 0.000 1.138 8 N CB 0.884 39.391 38.487 0.033 0.000 1.417 8 N HN 0.161 nan 8.380 nan 0.000 0.526 9 V N 0.706 120.666 119.914 0.077 0.000 5.547 9 V HA -0.092 4.008 4.120 -0.033 0.000 0.110 9 V C 1.578 177.707 176.094 0.058 0.000 1.177 9 V CA -0.099 62.246 62.300 0.075 0.000 0.832 9 V CB -0.181 31.722 31.823 0.134 0.000 1.026 9 V HN 0.283 nan 8.190 nan 0.000 0.686 10 K N 1.594 122.092 120.400 0.165 0.000 2.304 10 K HA -0.217 4.084 4.320 -0.033 0.000 0.204 10 K C 1.993 178.643 176.600 0.083 0.000 1.044 10 K CA 1.995 58.407 56.287 0.208 0.000 0.932 10 K CB -0.244 32.483 32.500 0.379 0.000 0.735 10 K HN 0.721 nan 8.250 nan 0.000 0.468 11 S N 1.323 117.070 115.700 0.078 0.000 2.341 11 S HA -0.089 4.362 4.470 -0.033 0.000 0.216 11 S C 1.514 176.153 174.600 0.065 0.000 1.034 11 S CA 0.749 58.997 58.200 0.081 0.000 0.964 11 S CB -0.247 62.998 63.200 0.075 0.000 0.882 11 S HN 0.153 nan 8.310 nan 0.000 0.469 12 D N 2.186 122.605 120.400 0.032 0.000 2.221 12 D HA -0.029 4.592 4.640 -0.033 0.000 0.204 12 D C 1.954 178.258 176.300 0.008 0.000 0.982 12 D CA 0.760 54.785 54.000 0.040 0.000 0.857 12 D CB -0.453 40.347 40.800 -0.001 0.000 0.934 12 D HN 0.382 nan 8.370 nan 0.000 0.475 13 L N 0.222 121.370 121.223 -0.124 0.000 2.013 13 L HA -0.034 4.287 4.340 -0.033 0.000 0.204 13 L C 2.641 179.414 176.870 -0.162 0.000 1.081 13 L CA 0.433 55.115 54.840 -0.264 0.000 0.751 13 L CB -0.518 41.005 42.059 -0.894 0.000 0.901 13 L HN -0.010 nan 8.230 nan 0.000 0.440 14 L N -0.831 120.285 121.223 -0.179 0.000 2.064 14 L HA -0.355 3.966 4.340 -0.033 0.000 0.216 14 L C 2.690 179.615 176.870 0.091 0.000 1.077 14 L CA 1.903 56.806 54.840 0.105 0.000 0.766 14 L CB -0.351 41.819 42.059 0.185 0.000 0.890 14 L HN 0.333 nan 8.230 nan 0.000 0.435 15 Y N -0.190 120.119 120.300 0.015 0.000 2.263 15 Y HA -0.168 4.362 4.550 -0.032 0.000 0.292 15 Y C 2.221 178.119 175.900 -0.003 0.000 1.130 15 Y CA 1.355 59.464 58.100 0.015 0.000 1.179 15 Y CB -0.315 38.141 38.460 -0.007 0.000 0.998 15 Y HN 0.234 nan 8.280 nan 0.000 0.532 16 A N -0.321 122.399 122.820 -0.166 0.000 1.832 16 A HA -0.154 4.146 4.320 -0.033 0.000 0.214 16 A C 1.919 179.370 177.584 -0.221 0.000 1.204 16 A CA 1.593 53.478 52.037 -0.253 0.000 0.606 16 A CB -1.567 17.290 19.000 -0.239 0.000 0.849 16 A HN 0.546 nan 8.150 nan 0.000 0.445 17 Y N 1.282 121.630 120.300 0.080 0.000 2.483 17 Y HA -0.056 4.475 4.550 -0.031 0.000 0.291 17 Y C 1.030 177.006 175.900 0.127 0.000 1.143 17 Y CA 1.195 59.403 58.100 0.180 0.000 1.289 17 Y CB -0.808 37.815 38.460 0.271 0.000 0.983 17 Y HN 0.103 nan 8.280 nan 0.000 0.556 18 T N 3.082 117.699 114.554 0.106 0.000 3.182 18 T HA 0.309 4.639 4.350 -0.033 0.000 0.274 18 T C -0.231 174.433 174.700 -0.059 0.000 0.997 18 T CA 0.208 62.340 62.100 0.053 0.000 1.082 18 T CB -0.929 67.946 68.868 0.010 0.000 1.005 18 T HN 0.154 nan 8.240 nan 0.000 0.688 19 I N 2.005 122.564 120.570 -0.018 0.000 2.841 19 I HA 0.452 4.602 4.170 -0.033 0.000 0.298 19 I C -0.387 175.633 176.117 -0.161 0.000 1.304 19 I CA -0.793 60.393 61.300 -0.189 0.000 1.019 19 I CB 2.329 40.066 38.000 -0.438 0.000 1.282 19 I HN 0.403 nan 8.210 nan 0.000 0.432 20 T N 4.694 119.131 114.554 -0.195 0.000 2.744 20 T HA 0.596 4.927 4.350 -0.033 0.000 0.291 20 T C -2.380 172.068 174.700 -0.420 0.000 0.957 20 T CA -1.417 60.577 62.100 -0.177 0.000 1.002 20 T CB 0.999 69.822 68.868 -0.076 0.000 0.919 20 T HN 0.409 nan 8.240 nan 0.000 0.468 21 P HA 0.192 nan 4.420 nan 0.000 0.274 21 P C -1.034 175.820 177.300 -0.744 0.000 1.246 21 P CA -0.554 61.976 63.100 -0.949 0.000 0.795 21 P CB 0.422 31.287 31.700 -1.391 0.000 1.006 22 Y N 0.375 120.200 120.300 -0.792 0.000 2.350 22 Y HA 0.274 4.804 4.550 -0.033 0.000 0.340 22 Y C 0.775 176.109 175.900 -0.943 0.000 1.006 22 Y CA -0.440 57.183 58.100 -0.796 0.000 1.166 22 Y CB 0.300 38.452 38.460 -0.513 0.000 1.168 22 Y HN 0.276 nan 8.280 nan 0.000 0.502 23 D N 3.698 123.600 120.400 -0.830 0.000 2.443 23 D HA 0.153 4.774 4.640 -0.033 0.000 0.281 23 D C -1.719 174.188 176.300 -0.656 0.000 1.210 23 D CA -0.454 53.238 54.000 -0.513 0.000 0.875 23 D CB -0.244 40.427 40.800 -0.216 0.000 1.125 23 D HN 0.247 nan 8.370 nan 0.000 0.503 24 Y N 1.742 121.837 120.300 -0.342 0.000 2.385 24 Y HA 0.347 4.878 4.550 -0.032 0.000 0.341 24 Y C 0.658 176.418 175.900 -0.233 0.000 0.965 24 Y CA -0.777 56.931 58.100 -0.654 0.000 1.180 24 Y CB 0.975 39.117 38.460 -0.530 0.000 1.139 24 Y HN -0.105 nan 8.280 nan 0.000 0.502 25 K N 1.290 121.698 120.400 0.015 0.000 2.164 25 K HA 0.426 4.726 4.320 -0.033 0.000 0.258 25 K C -0.718 176.020 176.600 0.230 0.000 0.951 25 K CA -1.100 55.261 56.287 0.124 0.000 0.844 25 K CB 1.411 33.958 32.500 0.079 0.000 1.099 25 K HN 0.529 nan 8.250 nan 0.000 0.435 26 D N 0.791 121.276 120.400 0.142 0.000 2.760 26 D HA -0.148 4.472 4.640 -0.033 0.000 0.244 26 D C -1.235 175.192 176.300 0.211 0.000 1.123 26 D CA 0.266 54.344 54.000 0.129 0.000 0.719 26 D CB -1.085 39.756 40.800 0.069 0.000 1.045 26 D HN 0.579 nan 8.370 nan 0.000 0.426 27 C N 1.580 121.002 119.300 0.205 0.000 2.365 27 C HA 0.752 5.192 4.460 -0.033 0.000 0.349 27 C C 0.554 175.617 174.990 0.121 0.000 1.191 27 C CA -0.934 58.194 59.018 0.183 0.000 2.114 27 C CB 1.298 29.135 27.740 0.162 0.000 2.367 27 C HN 0.363 nan 8.230 nan 0.000 0.530 28 R N 1.728 122.263 120.500 0.059 0.000 2.428 28 R HA 0.695 5.015 4.340 -0.033 0.000 0.294 28 R C -0.986 175.289 176.300 -0.042 0.000 1.000 28 R CA -0.456 55.612 56.100 -0.054 0.000 0.960 28 R CB 0.685 30.955 30.300 -0.050 0.000 1.076 28 R HN 0.524 nan 8.270 nan 0.000 0.475 29 V N 2.313 122.185 119.914 -0.069 0.000 2.448 29 V HA 0.236 4.337 4.120 -0.033 0.000 0.295 29 V C 0.350 176.431 176.094 -0.022 0.000 1.025 29 V CA -0.563 61.715 62.300 -0.036 0.000 0.859 29 V CB 1.490 33.304 31.823 -0.015 0.000 0.988 29 V HN 1.002 nan 8.190 nan 0.000 0.431 30 N N 4.275 122.977 118.700 0.004 0.000 2.368 30 N HA 0.250 4.970 4.740 -0.033 0.000 0.178 30 N C 0.226 175.826 175.510 0.150 0.000 1.021 30 N CA 0.823 53.913 53.050 0.065 0.000 0.875 30 N CB 0.208 38.751 38.487 0.093 0.000 1.020 30 N HN 0.745 nan 8.380 nan 0.000 0.433 31 F N -0.653 119.297 119.950 0.001 0.000 2.692 31 F HA 0.671 5.178 4.527 -0.032 0.000 0.320 31 F C -1.342 174.473 175.800 0.024 0.000 1.123 31 F CA -1.096 56.907 58.000 0.005 0.000 0.961 31 F CB 1.496 40.487 39.000 -0.014 0.000 1.383 31 F HN -0.161 nan 8.300 nan 0.000 0.483 32 S N 0.936 116.727 115.700 0.151 0.000 2.599 32 S HA 0.440 4.890 4.470 -0.033 0.000 0.269 32 S C -0.441 174.299 174.600 0.233 0.000 1.135 32 S CA 0.035 58.216 58.200 -0.030 0.000 1.027 32 S CB 0.319 63.507 63.200 -0.021 0.000 1.129 32 S HN 1.370 nan 8.310 nan 0.000 0.458 33 T N 2.391 117.118 114.554 0.288 0.000 4.953 33 T HA 0.554 4.884 4.350 -0.033 0.000 0.320 33 T C 1.632 176.409 174.700 0.129 0.000 1.042 33 T CA 1.108 63.356 62.100 0.248 0.000 1.089 33 T CB -1.101 67.930 68.868 0.271 0.000 1.879 33 T HN 1.008 nan 8.240 nan 0.000 0.417 34 T N -0.605 114.014 114.554 0.109 0.000 3.538 34 T HA 0.334 4.664 4.350 -0.033 0.000 0.204 34 T C 2.322 177.065 174.700 0.072 0.000 0.870 34 T CA 1.572 63.717 62.100 0.074 0.000 1.727 34 T CB -1.566 67.341 68.868 0.065 0.000 1.685 34 T HN 0.951 nan 8.240 nan 0.000 0.454 35 H N 0.483 119.602 119.070 0.083 0.000 2.466 35 H HA 0.246 4.783 4.556 -0.033 0.000 0.297 35 H C 1.653 177.047 175.328 0.109 0.000 1.113 35 H CA 2.288 58.392 56.048 0.094 0.000 1.273 35 H CB -1.115 28.712 29.762 0.108 0.000 1.371 35 H HN 0.891 nan 8.280 nan 0.000 0.528 36 T N -3.009 111.606 114.554 0.101 0.000 2.930 36 T HA 0.562 4.892 4.350 -0.033 0.000 0.290 36 T C -0.792 173.904 174.700 -0.007 0.000 1.052 36 T CA -0.506 61.639 62.100 0.076 0.000 1.017 36 T CB 1.961 70.880 68.868 0.086 0.000 1.137 36 T HN 0.457 nan 8.240 nan 0.000 0.511 37 L N 1.770 122.964 121.223 -0.048 0.000 2.341 37 L HA 0.669 4.989 4.340 -0.033 0.000 0.267 37 L C -0.813 175.911 176.870 -0.243 0.000 1.009 37 L CA -0.638 54.126 54.840 -0.127 0.000 0.819 37 L CB 2.013 44.069 42.059 -0.005 0.000 1.323 37 L HN 0.921 nan 8.230 nan 0.000 0.425 38 N N 4.031 122.482 118.700 -0.415 0.000 2.491 38 N HA 0.396 5.116 4.740 -0.033 0.000 0.274 38 N C -1.654 173.743 175.510 -0.189 0.000 1.023 38 N CA -0.266 52.546 53.050 -0.396 0.000 0.902 38 N CB 1.074 38.969 38.487 -0.986 0.000 1.267 38 N HN 0.474 nan 8.380 nan 0.000 0.503 39 I N 1.550 122.081 120.570 -0.065 0.000 2.525 39 I HA 0.240 4.390 4.170 -0.033 0.000 0.301 39 I C 0.432 176.556 176.117 0.011 0.000 0.992 39 I CA -0.697 60.591 61.300 -0.020 0.000 1.162 39 I CB 1.366 39.368 38.000 0.003 0.000 1.332 39 I HN 0.332 nan 8.210 nan 0.000 0.458 40 D N 3.269 123.678 120.400 0.014 0.000 2.316 40 D HA 0.166 4.786 4.640 -0.033 0.000 0.245 40 D C 0.321 176.616 176.300 -0.007 0.000 1.171 40 D CA 0.102 54.115 54.000 0.021 0.000 0.856 40 D CB 1.020 41.830 40.800 0.016 0.000 1.090 40 D HN 0.693 nan 8.370 nan 0.000 0.476 41 T N 0.424 114.943 114.554 -0.058 0.000 3.296 41 T HA 0.112 4.442 4.350 -0.033 0.000 0.285 41 T C 1.158 175.792 174.700 -0.110 0.000 1.014 41 T CA -0.311 61.691 62.100 -0.163 0.000 0.920 41 T CB 0.148 68.673 68.868 -0.571 0.000 1.143 41 T HN 0.302 nan 8.240 nan 0.000 0.522 42 Q N 1.805 121.580 119.800 -0.042 0.000 2.170 42 Q HA -0.104 4.217 4.340 -0.033 0.000 0.203 42 Q C 2.160 178.098 176.000 -0.103 0.000 0.976 42 Q CA 1.504 57.288 55.803 -0.032 0.000 0.858 42 Q CB -0.267 28.471 28.738 0.001 0.000 0.907 42 Q HN 0.771 nan 8.270 nan 0.000 0.433 43 K N -0.778 119.511 120.400 -0.186 0.000 2.288 43 K HA -0.107 4.194 4.320 -0.033 0.000 0.201 43 K C 0.926 177.309 176.600 -0.362 0.000 1.048 43 K CA 1.040 57.154 56.287 -0.287 0.000 0.956 43 K CB -0.016 32.247 32.500 -0.394 0.000 0.746 43 K HN 0.118 nan 8.250 nan 0.000 0.461 44 Y N 1.278 121.499 120.300 -0.133 0.000 2.217 44 Y HA 0.179 4.709 4.550 -0.033 0.000 0.286 44 Y C 2.408 178.188 175.900 -0.200 0.000 1.117 44 Y CA 0.562 58.582 58.100 -0.134 0.000 1.113 44 Y CB -0.016 38.327 38.460 -0.196 0.000 1.053 44 Y HN -0.152 nan 8.280 nan 0.000 0.501 45 R N -0.006 120.386 120.500 -0.180 0.000 2.246 45 R HA 0.299 4.619 4.340 -0.033 0.000 0.199 45 R C 0.172 176.111 176.300 -0.600 0.000 0.984 45 R CA 0.814 56.658 56.100 -0.425 0.000 1.015 45 R CB 0.145 30.066 30.300 -0.632 0.000 0.930 45 R HN 0.512 nan 8.270 nan 0.000 0.475 46 G N 1.366 109.985 108.800 -0.302 0.000 2.362 46 G HA2 -0.160 3.780 3.960 -0.033 0.000 0.656 46 G HA3 -0.160 3.780 3.960 -0.033 0.000 0.656 46 G C -1.344 173.677 174.900 0.201 0.000 1.376 46 G CA -1.010 44.022 45.100 -0.114 0.000 0.971 46 G HN 0.075 nan 8.290 nan 0.000 0.636 47 K N 0.757 121.252 120.400 0.159 0.000 2.510 47 K HA 0.159 4.459 4.320 -0.033 0.000 0.272 47 K C 0.877 177.566 176.600 0.149 0.000 1.025 47 K CA 1.905 58.272 56.287 0.135 0.000 1.134 47 K CB 0.025 32.579 32.500 0.091 0.000 0.827 47 K HN 0.729 nan 8.250 nan 0.000 0.485 48 D N 0.792 121.233 120.400 0.068 0.000 2.978 48 D HA -0.264 4.356 4.640 -0.033 0.000 0.205 48 D C -0.567 175.741 176.300 0.013 0.000 1.093 48 D CA 1.263 55.263 54.000 -0.001 0.000 1.006 48 D CB -1.655 39.099 40.800 -0.076 0.000 1.116 48 D HN 0.486 nan 8.370 nan 0.000 0.419 49 Y N 0.355 120.655 120.300 0.000 0.000 2.411 49 Y HA 0.334 4.865 4.550 -0.033 0.000 0.333 49 Y C 0.930 176.869 175.900 0.064 0.000 1.186 49 Y CA 0.017 58.116 58.100 -0.002 0.000 1.381 49 Y CB 0.448 38.822 38.460 -0.142 0.000 1.273 49 Y HN 0.099 nan 8.280 nan 0.000 0.546 50 Y N 0.400 120.664 120.300 -0.059 0.000 2.689 50 Y HA 0.782 5.313 4.550 -0.033 0.000 0.333 50 Y C -1.810 174.004 175.900 -0.143 0.000 1.190 50 Y CA -2.138 55.901 58.100 -0.102 0.000 1.063 50 Y CB 1.028 39.433 38.460 -0.091 0.000 1.294 50 Y HN 0.302 nan 8.280 nan 0.000 0.466 51 I N 1.658 122.100 120.570 -0.213 0.000 2.545 51 I HA 0.349 4.500 4.170 -0.033 0.000 0.292 51 I C -0.815 175.165 176.117 -0.227 0.000 1.040 51 I CA -0.639 60.481 61.300 -0.299 0.000 1.068 51 I CB 2.162 40.081 38.000 -0.136 0.000 1.251 51 I HN 0.767 nan 8.210 nan 0.000 0.424 52 S N 3.922 119.400 115.700 -0.370 0.000 2.532 52 S HA 0.247 4.697 4.470 -0.033 0.000 0.256 52 S C -0.234 174.279 174.600 -0.144 0.000 1.298 52 S CA -0.213 57.811 58.200 -0.293 0.000 1.166 52 S CB 0.441 63.324 63.200 -0.528 0.000 1.022 52 S HN 0.597 nan 8.310 nan 0.000 0.480 53 S N 3.054 118.741 115.700 -0.021 0.000 2.481 53 S HA 0.181 4.631 4.470 -0.033 0.000 0.276 53 S C 0.017 174.716 174.600 0.164 0.000 1.247 53 S CA -0.273 57.989 58.200 0.103 0.000 1.053 53 S CB 0.393 63.665 63.200 0.120 0.000 0.925 53 S HN 0.757 nan 8.310 nan 0.000 0.491 54 E N 6.077 126.463 120.200 0.310 0.000 2.079 54 E HA 0.179 4.509 4.350 -0.033 0.000 0.252 54 E C -0.353 176.482 176.600 0.392 0.000 0.992 54 E CA -0.365 56.261 56.400 0.377 0.000 0.829 54 E CB 0.233 30.242 29.700 0.515 0.000 1.158 54 E HN 0.702 nan 8.360 nan 0.000 0.435 55 M N 0.847 120.583 119.600 0.227 0.000 2.233 55 M HA 0.346 4.806 4.480 -0.033 0.000 0.355 55 M C 0.440 176.797 176.300 0.095 0.000 1.191 55 M CA -0.608 54.783 55.300 0.152 0.000 1.101 55 M CB 1.434 34.104 32.600 0.116 0.000 1.592 55 M HN -0.001 nan 8.290 nan 0.000 0.461 56 S N 1.627 117.355 115.700 0.047 0.000 2.558 56 S HA 0.261 4.712 4.470 -0.033 0.000 0.287 56 S C 0.196 174.814 174.600 0.031 0.000 1.321 56 S CA 0.177 58.391 58.200 0.024 0.000 1.048 56 S CB -0.077 63.120 63.200 -0.006 0.000 0.844 56 S HN 0.558 nan 8.310 nan 0.000 0.512 57 Y N 1.368 121.686 120.300 0.030 0.000 2.223 57 Y HA 0.255 4.785 4.550 -0.033 0.000 0.352 57 Y C 1.282 177.188 175.900 0.010 0.000 1.293 57 Y CA 0.257 58.373 58.100 0.025 0.000 1.601 57 Y CB -0.769 37.710 38.460 0.031 0.000 1.407 57 Y HN 1.047 nan 8.280 nan 0.000 0.639 58 E N -1.686 118.518 120.200 0.007 0.000 3.916 58 E HA -0.307 4.024 4.350 -0.033 0.000 0.331 58 E C 1.239 177.829 176.600 -0.016 0.000 0.729 58 E CA 1.005 57.404 56.400 -0.003 0.000 1.222 58 E CB -1.714 27.986 29.700 -0.001 0.000 1.633 58 E HN 1.091 nan 8.360 nan 0.000 0.437 59 A N 0.545 123.354 122.820 -0.018 0.000 1.944 59 A HA 0.226 4.526 4.320 -0.033 0.000 0.207 59 A C 1.320 178.864 177.584 -0.067 0.000 1.265 59 A CA 0.829 52.843 52.037 -0.039 0.000 0.712 59 A CB 0.271 19.259 19.000 -0.019 0.000 0.915 59 A HN 0.284 nan 8.150 nan 0.000 0.470 64 K N 0.781 121.248 120.400 0.111 0.000 2.544 64 K HA 0.065 4.366 4.320 -0.033 0.000 0.274 64 K C 1.050 177.696 176.600 0.076 0.000 0.962 64 K CA 0.016 56.350 56.287 0.078 0.000 0.946 64 K CB 0.419 32.953 32.500 0.058 0.000 0.905 64 K HN 0.495 nan 8.250 nan 0.000 0.521 65 R N 0.740 121.278 120.500 0.063 0.000 3.050 65 R HA -0.314 4.007 4.340 -0.033 0.000 0.714 65 R C -0.200 176.103 176.300 0.006 0.000 0.246 65 R CA 1.427 57.554 56.100 0.045 0.000 2.181 65 R CB -0.161 30.166 30.300 0.046 0.000 0.657 65 R HN 0.881 nan 8.270 nan 0.000 0.686 66 D N 0.834 121.219 120.400 -0.026 0.000 2.668 66 D HA -0.101 4.519 4.640 -0.033 0.000 0.285 66 D C -0.749 175.463 176.300 -0.147 0.000 1.492 66 D CA 0.887 54.826 54.000 -0.103 0.000 1.237 66 D CB -0.247 40.494 40.800 -0.098 0.000 1.153 66 D HN 0.210 nan 8.370 nan 0.000 0.571 67 D N 1.247 121.543 120.400 -0.173 0.000 2.654 67 D HA 0.409 5.029 4.640 -0.033 0.000 0.255 67 D C -0.340 175.747 176.300 -0.354 0.000 1.101 67 D CA -0.410 53.499 54.000 -0.152 0.000 1.116 67 D CB 0.912 41.715 40.800 0.004 0.000 1.348 67 D HN 0.314 nan 8.370 nan 0.000 0.609 68 H N -0.381 118.648 119.070 -0.068 0.000 2.529 68 H HA 0.619 5.156 4.556 -0.033 0.000 0.348 68 H C -1.059 174.156 175.328 -0.189 0.000 1.079 68 H CA -0.557 55.441 56.048 -0.084 0.000 1.198 68 H CB 1.709 31.439 29.762 -0.054 0.000 1.521 68 H HN 0.061 nan 8.280 nan 0.000 0.514 69 V N 3.073 122.952 119.914 -0.057 0.000 3.130 69 V HA 0.386 4.486 4.120 -0.033 0.000 0.310 69 V C -1.206 174.862 176.094 -0.044 0.000 1.158 69 V CA -0.693 61.494 62.300 -0.188 0.000 1.029 69 V CB 2.850 34.513 31.823 -0.267 0.000 1.057 69 V HN 0.706 nan 8.190 nan 0.000 0.436 70 D N 1.876 122.245 120.400 -0.051 0.000 2.498 70 D HA 0.614 5.234 4.640 -0.033 0.000 0.247 70 D C -1.134 175.192 176.300 0.043 0.000 1.070 70 D CA 0.015 54.024 54.000 0.016 0.000 0.842 70 D CB 2.229 43.030 40.800 0.001 0.000 1.361 70 D HN 0.407 nan 8.370 nan 0.000 0.484 71 V N 2.380 122.337 119.914 0.071 0.000 2.540 71 V HA 0.507 4.608 4.120 -0.033 0.000 0.302 71 V C -0.888 175.256 176.094 0.083 0.000 1.035 71 V CA -0.839 61.514 62.300 0.088 0.000 0.873 71 V CB 1.784 33.680 31.823 0.121 0.000 0.992 71 V HN 0.436 nan 8.190 nan 0.000 0.428 72 F N 3.279 123.187 119.950 -0.070 0.000 2.828 72 F HA 0.786 5.295 4.527 -0.030 0.000 0.355 72 F C 0.187 175.898 175.800 -0.148 0.000 1.200 72 F CA -0.094 57.825 58.000 -0.134 0.000 1.062 72 F CB 1.617 40.537 39.000 -0.133 0.000 1.351 72 F HN 0.664 nan 8.300 nan 0.000 0.504 73 G N 5.436 114.044 108.800 -0.321 0.000 2.733 73 G HA2 0.537 4.478 3.960 -0.033 0.000 0.297 73 G HA3 0.537 4.478 3.960 -0.033 0.000 0.297 73 G C -1.971 172.624 174.900 -0.508 0.000 1.422 73 G CA -0.896 44.045 45.100 -0.264 0.000 0.942 73 G HN 0.542 nan 8.290 nan 0.000 0.510 74 L N 2.401 123.268 121.223 -0.593 0.000 2.260 74 L HA 0.407 4.728 4.340 -0.033 0.000 0.289 74 L C 0.553 177.239 176.870 -0.307 0.000 1.057 74 L CA -0.900 53.440 54.840 -0.833 0.000 0.811 74 L CB 0.400 41.609 42.059 -1.417 0.000 1.184 74 L HN 0.626 nan 8.230 nan 0.000 0.429 75 F N 2.609 122.387 119.950 -0.286 0.000 2.532 75 F HA 0.150 4.657 4.527 -0.032 0.000 0.323 75 F C 0.687 176.554 175.800 0.112 0.000 1.234 75 F CA -0.795 57.131 58.000 -0.123 0.000 1.323 75 F CB -0.093 38.776 39.000 -0.218 0.000 1.183 75 F HN 0.481 nan 8.300 nan 0.000 0.589 76 Y N 0.223 120.825 120.300 0.504 0.000 2.563 76 Y HA 0.624 5.154 4.550 -0.033 0.000 0.250 76 Y C -0.354 175.646 175.900 0.166 0.000 1.126 76 Y CA -1.057 57.194 58.100 0.252 0.000 1.231 76 Y CB -0.615 37.843 38.460 -0.005 0.000 1.288 76 Y HN 0.577 nan 8.280 nan 0.000 0.537 77 I N -2.618 117.972 120.570 0.033 0.000 3.266 77 I HA 0.553 4.703 4.170 -0.033 0.000 0.317 77 I C -1.766 174.150 176.117 -0.336 0.000 1.352 77 I CA -1.446 59.783 61.300 -0.118 0.000 0.908 77 I CB 1.542 39.481 38.000 -0.101 0.000 1.302 77 I HN -0.098 nan 8.210 nan 0.000 0.507 78 L N 0.107 121.164 121.223 -0.276 0.000 2.363 78 L HA 0.548 4.868 4.340 -0.033 0.000 0.239 78 L C 1.065 177.834 176.870 -0.169 0.000 1.172 78 L CA -0.114 54.572 54.840 -0.258 0.000 1.126 78 L CB 0.211 42.117 42.059 -0.255 0.000 1.616 78 L HN 0.975 nan 8.230 nan 0.000 0.457 79 N N -0.823 117.822 118.700 -0.091 0.000 2.889 79 N HA -0.297 4.423 4.740 -0.033 0.000 0.234 79 N C 1.091 176.614 175.510 0.023 0.000 0.915 79 N CA 0.955 53.992 53.050 -0.022 0.000 1.025 79 N CB -0.472 38.000 38.487 -0.026 0.000 1.073 79 N HN 0.521 nan 8.380 nan 0.000 0.613 80 S N 0.046 115.747 115.700 0.002 0.000 2.672 80 S HA -0.191 4.260 4.470 -0.033 0.000 0.250 80 S C 0.782 175.452 174.600 0.115 0.000 0.975 80 S CA 1.798 60.044 58.200 0.076 0.000 0.971 80 S CB -0.718 62.576 63.200 0.157 0.000 0.765 80 S HN 0.653 nan 8.310 nan 0.000 0.543 81 H N -1.086 117.971 119.070 -0.022 0.000 3.100 81 H HA -0.177 4.359 4.556 -0.033 0.000 0.271 81 H C 0.583 175.757 175.328 -0.255 0.000 1.116 81 H CA 1.774 57.789 56.048 -0.055 0.000 1.177 81 H CB -1.494 28.245 29.762 -0.038 0.000 1.294 81 H HN 0.456 nan 8.280 nan 0.000 0.334 82 T N -3.052 111.263 114.554 -0.398 0.000 3.231 82 T HA 0.310 4.640 4.350 -0.033 0.000 0.269 82 T C 0.633 175.048 174.700 -0.475 0.000 0.849 82 T CA 0.181 61.841 62.100 -0.734 0.000 0.837 82 T CB 0.761 69.463 68.868 -0.275 0.000 1.254 82 T HN 0.628 nan 8.240 nan 0.000 0.640 83 G N 0.886 109.429 108.800 -0.428 0.000 2.571 83 G HA2 0.700 4.640 3.960 -0.033 0.000 0.304 83 G HA3 0.700 4.640 3.960 -0.033 0.000 0.304 83 G C -1.680 173.075 174.900 -0.241 0.000 1.314 83 G CA -0.462 44.110 45.100 -0.879 0.000 0.975 83 G HN 0.166 nan 8.290 nan 0.000 0.485 84 E N 0.316 120.345 120.200 -0.285 0.000 2.187 84 E HA 0.381 4.712 4.350 -0.033 0.000 0.268 84 E C -1.337 175.282 176.600 0.032 0.000 0.896 84 E CA -0.594 55.789 56.400 -0.028 0.000 0.766 84 E CB 2.220 31.769 29.700 -0.250 0.000 1.142 84 E HN 0.444 nan 8.360 nan 0.000 0.408 85 Y N 2.383 122.548 120.300 -0.225 0.000 2.361 85 Y HA 0.518 5.048 4.550 -0.033 0.000 0.332 85 Y C 0.514 176.180 175.900 -0.390 0.000 1.101 85 Y CA -0.973 56.916 58.100 -0.353 0.000 1.137 85 Y CB 0.751 38.860 38.460 -0.584 0.000 1.207 85 Y HN 0.414 nan 8.280 nan 0.000 0.463 86 I N -1.636 118.893 120.570 -0.068 0.000 3.458 86 I HA 0.549 4.700 4.170 -0.033 0.000 0.316 86 I C -1.960 174.305 176.117 0.246 0.000 1.202 86 I CA -1.412 59.943 61.300 0.091 0.000 0.929 86 I CB 2.555 40.660 38.000 0.175 0.000 1.340 86 I HN 0.187 nan 8.210 nan 0.000 0.481 87 Y N 1.599 122.159 120.300 0.433 0.000 2.863 87 Y HA 0.664 5.195 4.550 -0.033 0.000 0.348 87 Y C 0.738 176.815 175.900 0.295 0.000 1.028 87 Y CA -0.063 58.267 58.100 0.384 0.000 1.213 87 Y CB 0.729 39.436 38.460 0.412 0.000 1.120 87 Y HN 1.081 nan 8.280 nan 0.000 0.598 88 G N 1.260 110.287 108.800 0.378 0.000 2.520 88 G HA2 0.059 3.999 3.960 -0.033 0.000 0.248 88 G HA3 0.059 3.999 3.960 -0.033 0.000 0.248 88 G C 0.808 175.829 174.900 0.202 0.000 1.161 88 G CA 0.006 45.267 45.100 0.267 0.000 0.946 88 G HN 1.515 nan 8.290 nan 0.000 0.565 89 G N -0.750 108.147 108.800 0.161 0.000 2.225 89 G HA2 -0.099 3.841 3.960 -0.033 0.000 0.267 89 G HA3 -0.099 3.841 3.960 -0.033 0.000 0.267 89 G C 0.259 175.245 174.900 0.144 0.000 1.024 89 G CA 1.046 46.219 45.100 0.123 0.000 0.784 89 G HN 1.516 nan 8.290 nan 0.000 0.507 90 I N 1.423 122.096 120.570 0.171 0.000 2.382 90 I HA 0.505 4.656 4.170 -0.033 0.000 0.286 90 I C 0.495 176.745 176.117 0.221 0.000 1.002 90 I CA -0.183 61.226 61.300 0.181 0.000 1.135 90 I CB 1.915 40.050 38.000 0.225 0.000 1.288 90 I HN 0.279 nan 8.210 nan 0.000 0.448 91 T N 3.334 117.941 114.554 0.088 0.000 2.906 91 T HA 0.573 4.903 4.350 -0.033 0.000 0.295 91 T C -2.866 171.699 174.700 -0.227 0.000 1.075 91 T CA -2.462 59.667 62.100 0.049 0.000 1.005 91 T CB 2.071 70.973 68.868 0.056 0.000 1.136 91 T HN 0.073 nan 8.240 nan 0.000 0.498 92 P HA 0.286 nan 4.420 nan 0.000 0.269 92 P C -0.565 176.630 177.300 -0.176 0.000 1.205 92 P CA -0.067 62.813 63.100 -0.366 0.000 0.780 92 P CB 0.133 31.773 31.700 -0.100 0.000 0.858 93 A N 1.922 124.666 122.820 -0.128 0.000 2.340 93 A HA 0.264 4.565 4.320 -0.033 0.000 0.268 93 A C 0.164 177.723 177.584 -0.041 0.000 1.100 93 A CA -0.138 51.864 52.037 -0.059 0.000 0.803 93 A CB -0.079 18.908 19.000 -0.023 0.000 1.043 93 A HN 0.452 nan 8.150 nan 0.000 0.488 94 Q N 1.678 121.456 119.800 -0.036 0.000 2.348 94 Q HA 0.105 4.425 4.340 -0.033 0.000 0.251 94 Q C 0.545 176.522 176.000 -0.038 0.000 1.113 94 Q CA 0.225 56.006 55.803 -0.036 0.000 0.902 94 Q CB 0.034 28.744 28.738 -0.047 0.000 1.333 94 Q HN 0.744 nan 8.270 nan 0.000 0.457 95 N N 2.877 121.556 118.700 -0.036 0.000 2.171 95 N HA -0.075 4.646 4.740 -0.033 0.000 0.184 95 N C -0.470 175.017 175.510 -0.037 0.000 1.021 95 N CA 0.817 53.842 53.050 -0.041 0.000 0.854 95 N CB 0.096 38.563 38.487 -0.034 0.000 0.994 95 N HN 0.435 nan 8.380 nan 0.000 0.426 96 N N 0.998 119.679 118.700 -0.032 0.000 2.372 96 N HA 0.113 4.833 4.740 -0.033 0.000 0.291 96 N C -0.554 174.929 175.510 -0.046 0.000 1.024 96 N CA -0.544 52.487 53.050 -0.033 0.000 0.873 96 N CB 1.671 40.145 38.487 -0.022 0.000 1.206 96 N HN -0.073 nan 8.380 nan 0.000 0.486 97 K N 1.172 121.543 120.400 -0.048 0.000 2.472 97 K HA 0.236 4.537 4.320 -0.033 0.000 0.280 97 K C -0.866 175.683 176.600 -0.086 0.000 1.028 97 K CA 0.211 56.460 56.287 -0.063 0.000 1.045 97 K CB -0.042 32.429 32.500 -0.049 0.000 0.902 97 K HN 0.324 nan 8.250 nan 0.000 0.478 98 V N 4.408 124.238 119.914 -0.141 0.000 3.130 98 V HA 0.537 4.638 4.120 -0.033 0.000 0.310 98 V C -1.569 174.339 176.094 -0.310 0.000 1.158 98 V CA -0.900 61.269 62.300 -0.219 0.000 1.029 98 V CB 2.477 34.131 31.823 -0.281 0.000 1.057 98 V HN 0.965 nan 8.190 nan 0.000 0.436 99 N N 2.496 120.995 118.700 -0.334 0.000 2.581 99 N HA 0.374 5.095 4.740 -0.033 0.000 0.279 99 N C -1.795 173.611 175.510 -0.172 0.000 1.124 99 N CA -0.434 52.460 53.050 -0.259 0.000 0.833 99 N CB 0.785 39.200 38.487 -0.120 0.000 1.338 99 N HN 0.730 nan 8.380 nan 0.000 0.533 100 H N 1.469 120.491 119.070 -0.080 0.000 2.519 100 H HA 0.302 4.840 4.556 -0.030 0.000 0.316 100 H C -0.039 175.240 175.328 -0.083 0.000 1.065 100 H CA -0.092 55.908 56.048 -0.081 0.000 1.264 100 H CB 1.363 31.059 29.762 -0.109 0.000 1.413 100 H HN 0.183 nan 8.280 nan 0.000 0.465 101 K N 3.383 123.822 120.400 0.064 0.000 2.234 101 K HA 0.368 4.668 4.320 -0.033 0.000 0.282 101 K C 0.015 176.631 176.600 0.026 0.000 1.039 101 K CA -0.472 55.825 56.287 0.016 0.000 0.928 101 K CB 1.320 33.822 32.500 0.003 0.000 1.039 101 K HN 0.339 nan 8.250 nan 0.000 0.470 102 L N 4.102 125.346 121.223 0.034 0.000 2.357 102 L HA 0.441 4.761 4.340 -0.033 0.000 0.273 102 L C -0.192 176.681 176.870 0.005 0.000 1.080 102 L CA -0.879 54.025 54.840 0.106 0.000 0.803 102 L CB 0.539 42.751 42.059 0.254 0.000 1.174 102 L HN 0.350 nan 8.230 nan 0.000 0.443 103 L N 1.226 122.409 121.223 -0.067 0.000 2.334 103 L HA 0.954 5.274 4.340 -0.033 0.000 0.272 103 L C 0.334 176.737 176.870 -0.778 0.000 1.020 103 L CA -0.497 54.173 54.840 -0.284 0.000 0.812 103 L CB 1.682 43.657 42.059 -0.141 0.000 1.264 103 L HN 0.761 nan 8.230 nan 0.000 0.439 104 G N 0.733 108.982 108.800 -0.918 0.000 2.356 104 G HA2 0.330 4.271 3.960 -0.033 0.000 0.294 104 G HA3 0.330 4.271 3.960 -0.033 0.000 0.294 104 G C -2.117 172.365 174.900 -0.697 0.000 1.423 104 G CA -0.642 43.661 45.100 -1.327 0.000 0.806 104 G HN 0.443 nan 8.290 nan 0.000 0.527 105 N N -0.287 118.090 118.700 -0.537 0.000 2.229 105 N HA 0.480 5.200 4.740 -0.033 0.000 0.298 105 N C -1.405 173.686 175.510 -0.699 0.000 1.114 105 N CA -0.558 52.098 53.050 -0.656 0.000 0.776 105 N CB 2.770 40.700 38.487 -0.928 0.000 1.501 105 N HN 0.476 nan 8.380 nan 0.000 0.474 106 L N 2.324 123.131 121.223 -0.693 0.000 2.295 106 L HA 0.502 4.822 4.340 -0.033 0.000 0.281 106 L C -1.400 175.148 176.870 -0.537 0.000 1.018 106 L CA -0.591 53.939 54.840 -0.517 0.000 0.841 106 L CB 0.064 41.920 42.059 -0.338 0.000 1.218 106 L HN 0.388 nan 8.230 nan 0.000 0.424 107 F N 5.673 125.477 119.950 -0.243 0.000 2.361 107 F HA 0.489 4.990 4.527 -0.043 0.000 0.364 107 F C 0.484 176.282 175.800 -0.004 0.000 1.117 107 F CA -0.594 57.335 58.000 -0.119 0.000 1.071 107 F CB 0.964 39.876 39.000 -0.146 0.000 1.188 107 F HN 0.204 nan 8.300 nan 0.000 0.464 108 I N 1.257 121.955 120.570 0.213 0.000 2.947 108 I HA 0.624 4.774 4.170 -0.033 0.000 0.314 108 I C 0.256 176.496 176.117 0.204 0.000 1.028 108 I CA -0.899 60.520 61.300 0.199 0.000 1.077 108 I CB 1.881 40.001 38.000 0.200 0.000 1.274 108 I HN 0.515 nan 8.210 nan 0.000 0.485 112 S N 0.805 116.587 115.700 0.137 0.000 2.568 112 S HA 0.641 5.092 4.470 -0.033 0.000 0.293 112 S C -1.031 173.703 174.600 0.223 0.000 1.089 112 S CA 0.188 58.508 58.200 0.201 0.000 0.945 112 S CB 1.322 64.630 63.200 0.179 0.000 1.077 112 S HN 0.877 nan 8.310 nan 0.000 0.485 113 Q N 0.548 120.560 119.800 0.354 0.000 2.404 113 Q HA -0.145 4.175 4.340 -0.033 0.000 0.299 113 Q C -0.907 175.107 176.000 0.023 0.000 1.407 113 Q CA 0.192 56.151 55.803 0.258 0.000 0.722 113 Q CB -1.133 27.787 28.738 0.304 0.000 1.079 113 Q HN 0.596 nan 8.270 nan 0.000 0.366 114 Q N 1.293 121.037 119.800 -0.094 0.000 2.230 114 Q HA 0.288 4.609 4.340 -0.033 0.000 0.248 114 Q C 0.964 176.879 176.000 -0.142 0.000 0.915 114 Q CA -0.070 55.696 55.803 -0.063 0.000 0.900 114 Q CB 0.907 29.650 28.738 0.008 0.000 1.229 114 Q HN 0.283 nan 8.270 nan 0.000 0.439 115 N N 3.241 121.894 118.700 -0.078 0.000 2.004 115 N HA -0.179 4.541 4.740 -0.033 0.000 0.196 115 N C 0.320 175.741 175.510 -0.148 0.000 1.080 115 N CA 1.545 54.534 53.050 -0.101 0.000 0.881 115 N CB -0.276 38.181 38.487 -0.050 0.000 1.073 115 N HN 0.620 nan 8.380 nan 0.000 0.439 116 L N -1.314 119.853 121.223 -0.094 0.000 5.044 116 L HA -0.212 4.108 4.340 -0.033 0.000 0.412 116 L C -0.549 176.219 176.870 -0.171 0.000 0.971 116 L CA 0.547 55.311 54.840 -0.126 0.000 1.411 116 L CB -2.487 39.484 42.059 -0.146 0.000 1.884 116 L HN 0.388 nan 8.230 nan 0.000 0.631 117 N N 1.659 120.264 118.700 -0.158 0.000 2.497 117 N HA 0.208 4.928 4.740 -0.033 0.000 0.271 117 N C 1.034 176.489 175.510 -0.091 0.000 1.142 117 N CA 0.299 53.260 53.050 -0.150 0.000 0.965 117 N CB 0.337 38.747 38.487 -0.129 0.000 1.077 117 N HN 0.258 nan 8.380 nan 0.000 0.462 118 N N 0.645 119.300 118.700 -0.075 0.000 3.016 118 N HA -0.147 4.574 4.740 -0.033 0.000 0.223 118 N C -0.327 175.158 175.510 -0.042 0.000 0.922 118 N CA 0.651 53.673 53.050 -0.046 0.000 0.998 118 N CB -0.478 37.988 38.487 -0.035 0.000 1.064 118 N HN 0.594 nan 8.380 nan 0.000 0.566 119 K N 0.788 121.145 120.400 -0.071 0.000 2.646 119 K HA 0.402 4.702 4.320 -0.033 0.000 0.206 119 K C -0.558 175.980 176.600 -0.102 0.000 1.069 119 K CA 0.053 56.300 56.287 -0.068 0.000 1.067 119 K CB 0.560 33.042 32.500 -0.029 0.000 0.807 119 K HN 0.133 nan 8.250 nan 0.000 0.482 120 I N 2.099 122.618 120.570 -0.085 0.000 2.534 120 I HA 0.344 4.494 4.170 -0.033 0.000 0.286 120 I C -0.990 175.085 176.117 -0.070 0.000 1.094 120 I CA -0.694 60.546 61.300 -0.099 0.000 1.055 120 I CB 1.968 39.885 38.000 -0.139 0.000 1.225 120 I HN -0.041 nan 8.210 nan 0.000 0.435 121 I N 6.796 127.313 120.570 -0.088 0.000 2.418 121 I HA 0.432 4.582 4.170 -0.033 0.000 0.287 121 I C -0.265 175.768 176.117 -0.140 0.000 1.008 121 I CA -0.556 60.690 61.300 -0.091 0.000 1.104 121 I CB 1.892 39.849 38.000 -0.072 0.000 1.264 121 I HN 0.310 nan 8.210 nan 0.000 0.438 122 L N 5.544 126.669 121.223 -0.163 0.000 2.431 122 L HA 0.432 4.752 4.340 -0.033 0.000 0.260 122 L C 0.400 177.133 176.870 -0.228 0.000 1.098 122 L CA -0.329 54.382 54.840 -0.216 0.000 0.800 122 L CB 0.805 42.716 42.059 -0.248 0.000 1.210 122 L HN 0.633 nan 8.230 nan 0.000 0.465 123 E N 0.622 120.677 120.200 -0.240 0.000 3.254 123 E HA 0.251 4.581 4.350 -0.033 0.000 0.184 123 E C -1.217 175.251 176.600 -0.220 0.000 0.967 123 E CA -0.143 56.103 56.400 -0.258 0.000 1.311 123 E CB 0.872 30.466 29.700 -0.177 0.000 1.071 123 E HN 0.373 nan 8.360 nan 0.000 0.456 124 K N 0.746 121.028 120.400 -0.198 0.000 2.553 124 K HA 0.204 4.504 4.320 -0.033 0.000 0.250 124 K C -0.439 176.146 176.600 -0.026 0.000 0.953 124 K CA -0.580 55.638 56.287 -0.115 0.000 0.800 124 K CB 1.935 34.367 32.500 -0.113 0.000 1.243 124 K HN -0.093 nan 8.250 nan 0.000 0.435 125 D N 1.509 121.931 120.400 0.038 0.000 2.183 125 D HA -0.032 4.588 4.640 -0.033 0.000 0.203 125 D C 0.561 176.881 176.300 0.033 0.000 0.969 125 D CA 1.222 55.290 54.000 0.113 0.000 0.842 125 D CB 0.333 41.196 40.800 0.106 0.000 0.957 125 D HN 0.427 nan 8.370 nan 0.000 0.484 126 I N 1.517 122.094 120.570 0.012 0.000 2.312 126 I HA 0.206 4.356 4.170 -0.033 0.000 0.290 126 I C -0.371 175.732 176.117 -0.024 0.000 1.008 126 I CA -0.504 60.805 61.300 0.014 0.000 1.226 126 I CB 2.072 40.097 38.000 0.042 0.000 1.371 126 I HN -0.353 nan 8.210 nan 0.000 0.468 127 V N 4.848 124.730 119.914 -0.054 0.000 2.656 127 V HA 0.353 4.453 4.120 -0.033 0.000 0.307 127 V C 0.237 176.283 176.094 -0.079 0.000 1.051 127 V CA -0.480 61.748 62.300 -0.120 0.000 0.893 127 V CB 2.546 34.229 31.823 -0.233 0.000 0.999 127 V HN 0.828 nan 8.190 nan 0.000 0.426 128 T N 3.074 117.594 114.554 -0.056 0.000 2.904 128 T HA 0.287 4.617 4.350 -0.033 0.000 0.290 128 T C 0.829 175.540 174.700 0.018 0.000 1.018 128 T CA 0.129 62.260 62.100 0.052 0.000 1.075 128 T CB 0.457 69.364 68.868 0.065 0.000 0.986 128 T HN 0.348 nan 8.240 nan 0.000 0.523 129 F N 1.151 121.102 119.950 0.000 0.000 2.259 129 F HA 0.052 4.560 4.527 -0.032 0.000 0.298 129 F C 2.777 178.542 175.800 -0.058 0.000 1.088 129 F CA 1.330 59.338 58.000 0.014 0.000 1.358 129 F CB -0.440 38.612 39.000 0.087 0.000 1.040 129 F HN 0.715 nan 8.300 nan 0.000 0.505 130 Q N 0.570 120.372 119.800 0.003 0.000 2.112 130 Q HA -0.310 4.010 4.340 -0.033 0.000 0.206 130 Q C 2.181 178.043 176.000 -0.230 0.000 0.987 130 Q CA 2.189 57.684 55.803 -0.513 0.000 0.858 130 Q CB -0.259 28.057 28.738 -0.704 0.000 0.905 130 Q HN 0.578 nan 8.270 nan 0.000 0.420 131 E N -0.172 119.959 120.200 -0.116 0.000 2.107 131 E HA -0.147 4.183 4.350 -0.033 0.000 0.191 131 E C 1.951 178.433 176.600 -0.197 0.000 0.982 131 E CA 0.967 57.252 56.400 -0.193 0.000 0.809 131 E CB -0.057 29.316 29.700 -0.546 0.000 0.756 131 E HN 0.488 nan 8.360 nan 0.000 0.459 132 I N 1.010 121.458 120.570 -0.203 0.000 2.233 132 I HA -0.198 3.952 4.170 -0.033 0.000 0.243 132 I C 2.218 178.252 176.117 -0.137 0.000 1.093 132 I CA 1.437 62.599 61.300 -0.230 0.000 1.380 132 I CB -0.337 37.489 38.000 -0.291 0.000 1.067 132 I HN 0.164 nan 8.210 nan 0.000 0.413 133 D N 0.570 120.964 120.400 -0.010 0.000 2.309 133 D HA -0.235 4.386 4.640 -0.033 0.000 0.212 133 D C 1.850 178.184 176.300 0.056 0.000 0.968 133 D CA 0.973 55.011 54.000 0.062 0.000 0.882 133 D CB 0.041 40.995 40.800 0.257 0.000 0.918 133 D HN 0.274 nan 8.370 nan 0.000 0.503 134 F N 1.032 120.946 119.950 -0.061 0.000 2.164 134 F HA 0.214 4.722 4.527 -0.032 0.000 0.287 134 F C 1.991 177.756 175.800 -0.059 0.000 1.086 134 F CA 0.988 58.985 58.000 -0.005 0.000 1.249 134 F CB -0.278 38.776 39.000 0.090 0.000 1.059 134 F HN -0.232 nan 8.300 nan 0.000 0.490 135 K N 0.446 120.645 120.400 -0.335 0.000 2.160 135 K HA -0.173 4.128 4.320 -0.033 0.000 0.206 135 K C 2.120 178.486 176.600 -0.391 0.000 1.047 135 K CA 1.985 58.022 56.287 -0.417 0.000 0.930 135 K CB -0.348 31.992 32.500 -0.266 0.000 0.720 135 K HN 0.377 nan 8.250 nan 0.000 0.450 136 I N 0.263 120.609 120.570 -0.374 0.000 2.353 136 I HA -0.223 3.927 4.170 -0.033 0.000 0.248 136 I C 2.308 178.225 176.117 -0.334 0.000 1.119 136 I CA 0.972 62.032 61.300 -0.399 0.000 1.417 136 I CB -0.104 37.596 38.000 -0.501 0.000 1.078 136 I HN 0.111 nan 8.210 nan 0.000 0.421 137 R N 0.776 121.053 120.500 -0.370 0.000 2.081 137 R HA -0.191 4.129 4.340 -0.033 0.000 0.235 137 R C 2.325 178.406 176.300 -0.365 0.000 1.131 137 R CA 1.280 57.146 56.100 -0.390 0.000 0.960 137 R CB -0.270 29.725 30.300 -0.508 0.000 0.856 137 R HN 0.236 nan 8.270 nan 0.000 0.436 138 K N 0.240 120.362 120.400 -0.465 0.000 2.074 138 K HA -0.204 4.096 4.320 -0.033 0.000 0.209 138 K C 0.103 176.571 176.600 -0.220 0.000 1.048 138 K CA 1.237 57.293 56.287 -0.385 0.000 0.926 138 K CB -0.114 32.055 32.500 -0.551 0.000 0.713 138 K HN 0.109 nan 8.250 nan 0.000 0.444 139 Y N 0.998 121.129 120.300 -0.282 0.000 2.452 139 Y HA 0.164 4.697 4.550 -0.029 0.000 0.348 139 Y C 0.652 176.430 175.900 -0.203 0.000 0.985 139 Y CA -0.103 57.888 58.100 -0.182 0.000 1.214 139 Y CB 0.427 38.782 38.460 -0.175 0.000 1.136 139 Y HN 0.200 nan 8.280 nan 0.000 0.523 140 L N 3.043 124.126 121.223 -0.233 0.000 1.693 140 L HA -0.298 4.022 4.340 -0.033 0.000 0.502 140 L C 1.359 178.118 176.870 -0.185 0.000 0.741 140 L CA 0.441 55.172 54.840 -0.182 0.000 2.908 140 L CB -0.912 40.977 42.059 -0.283 0.000 0.905 140 L HN 0.605 nan 8.230 nan 0.000 0.684 141 M N 0.523 119.983 119.600 -0.233 0.000 2.073 141 M HA -0.156 4.304 4.480 -0.033 0.000 0.259 141 M C 1.506 177.736 176.300 -0.116 0.000 1.079 141 M CA 2.538 57.730 55.300 -0.180 0.000 1.131 141 M CB -0.335 32.192 32.600 -0.122 0.000 1.316 141 M HN 0.279 nan 8.290 nan 0.000 0.415 142 D N 0.496 120.809 120.400 -0.145 0.000 2.116 142 D HA -0.180 4.440 4.640 -0.033 0.000 0.193 142 D C 1.771 177.968 176.300 -0.171 0.000 0.998 142 D CA 2.065 55.980 54.000 -0.142 0.000 0.836 142 D CB -0.844 39.857 40.800 -0.165 0.000 0.951 142 D HN 0.589 nan 8.370 nan 0.000 0.449 143 N N -0.800 117.748 118.700 -0.254 0.000 2.409 143 N HA -0.065 4.655 4.740 -0.033 0.000 0.174 143 N C 1.385 176.755 175.510 -0.234 0.000 1.037 143 N CA 0.448 53.334 53.050 -0.273 0.000 0.898 143 N CB -0.392 37.825 38.487 -0.451 0.000 1.010 143 N HN 0.170 nan 8.380 nan 0.000 0.445 144 Y N -0.664 119.527 120.300 -0.180 0.000 2.500 144 Y HA 0.381 4.912 4.550 -0.033 0.000 0.246 144 Y C 0.032 175.959 175.900 0.046 0.000 1.146 144 Y CA -0.843 57.223 58.100 -0.057 0.000 1.230 144 Y CB 0.475 38.853 38.460 -0.137 0.000 1.214 144 Y HN -0.074 nan 8.280 nan 0.000 0.526 145 K N 1.275 121.728 120.400 0.089 0.000 5.502 145 K HA -0.194 4.106 4.320 -0.033 0.000 0.379 145 K C 0.435 177.143 176.600 0.180 0.000 0.908 145 K CA 0.890 57.228 56.287 0.085 0.000 1.130 145 K CB -1.393 31.163 32.500 0.094 0.000 1.893 145 K HN 0.676 nan 8.250 nan 0.000 0.379 146 I N -2.143 118.415 120.570 -0.021 0.000 3.956 146 I HA 0.117 4.267 4.170 -0.033 0.000 0.333 146 I C 0.403 176.566 176.117 0.077 0.000 1.302 146 I CA -0.014 61.322 61.300 0.060 0.000 1.122 146 I CB 0.224 38.006 38.000 -0.364 0.000 1.013 146 I HN 0.289 nan 8.210 nan 0.000 0.405 147 Y N 0.592 120.998 120.300 0.176 0.000 2.557 147 Y HA 0.392 4.923 4.550 -0.032 0.000 0.247 147 Y C 0.061 176.058 175.900 0.161 0.000 1.164 147 Y CA -1.508 56.687 58.100 0.158 0.000 1.218 147 Y CB -0.352 38.158 38.460 0.084 0.000 1.210 147 Y HN 0.080 nan 8.280 nan 0.000 0.529 148 D N 0.239 120.805 120.400 0.277 0.000 2.390 148 D HA 0.315 4.935 4.640 -0.033 0.000 0.249 148 D C 1.257 177.661 176.300 0.174 0.000 1.144 148 D CA 0.447 54.562 54.000 0.191 0.000 0.880 148 D CB 1.660 42.545 40.800 0.141 0.000 1.182 148 D HN 0.251 nan 8.370 nan 0.000 0.451 149 A N 2.754 125.657 122.820 0.138 0.000 1.863 149 A HA -0.181 4.119 4.320 -0.033 0.000 0.218 149 A C 1.360 178.994 177.584 0.084 0.000 1.233 149 A CA 2.089 54.192 52.037 0.110 0.000 0.655 149 A CB -1.363 17.687 19.000 0.083 0.000 0.839 149 A HN 0.641 nan 8.150 nan 0.000 0.454 150 T N -0.621 113.969 114.554 0.061 0.000 2.833 150 T HA 0.406 4.736 4.350 -0.033 0.000 0.254 150 T C -0.147 174.565 174.700 0.020 0.000 0.972 150 T CA 0.740 62.859 62.100 0.031 0.000 1.246 150 T CB -0.696 68.186 68.868 0.022 0.000 0.949 150 T HN 1.147 nan 8.240 nan 0.000 0.567 151 S N 3.894 119.592 115.700 -0.003 0.000 2.565 151 S HA 0.599 5.049 4.470 -0.033 0.000 0.274 151 S C -2.333 172.179 174.600 -0.146 0.000 1.144 151 S CA -0.884 57.272 58.200 -0.073 0.000 0.849 151 S CB 1.802 65.026 63.200 0.039 0.000 1.103 151 S HN 0.453 nan 8.310 nan 0.000 0.455 152 P HA 0.189 nan 4.420 nan 0.000 0.226 152 P C -0.165 176.975 177.300 -0.266 0.000 1.160 152 P CA 0.243 63.156 63.100 -0.310 0.000 0.837 152 P CB -0.220 31.257 31.700 -0.373 0.000 0.860 153 Y N 0.796 121.101 120.300 0.007 0.000 2.846 153 Y HA 0.005 4.536 4.550 -0.032 0.000 0.352 153 Y C 1.849 177.527 175.900 -0.370 0.000 1.298 153 Y CA -0.029 58.020 58.100 -0.085 0.000 1.634 153 Y CB -0.392 38.156 38.460 0.146 0.000 1.214 153 Y HN -0.208 nan 8.280 nan 0.000 0.529 154 V N 1.563 121.276 119.914 -0.336 0.000 3.635 154 V HA 0.253 4.353 4.120 -0.033 0.000 0.266 154 V C 0.249 175.922 176.094 -0.703 0.000 1.316 154 V CA 0.787 62.827 62.300 -0.433 0.000 1.060 154 V CB 0.375 32.091 31.823 -0.178 0.000 0.820 154 V HN 0.732 nan 8.190 nan 0.000 0.447 155 S N -1.590 113.679 115.700 -0.718 0.000 2.578 155 S HA 0.785 5.235 4.470 -0.033 0.000 0.272 155 S C -0.368 174.220 174.600 -0.020 0.000 1.145 155 S CA -0.120 57.848 58.200 -0.387 0.000 0.835 155 S CB 1.807 64.949 63.200 -0.097 0.000 1.104 155 S HN 0.780 nan 8.310 nan 0.000 0.458 156 G N 0.734 109.720 108.800 0.311 0.000 2.313 156 G HA2 0.631 4.571 3.960 -0.033 0.000 0.296 156 G HA3 0.631 4.571 3.960 -0.033 0.000 0.296 156 G C -2.308 172.780 174.900 0.313 0.000 1.356 156 G CA -0.718 44.578 45.100 0.326 0.000 0.833 156 G HN 0.888 nan 8.290 nan 0.000 0.552 157 R N -0.821 119.830 120.500 0.252 0.000 2.709 157 R HA 0.479 4.799 4.340 -0.033 0.000 0.270 157 R C -2.010 174.400 176.300 0.183 0.000 1.038 157 R CA -0.880 55.340 56.100 0.200 0.000 0.872 157 R CB 0.469 30.884 30.300 0.191 0.000 1.259 157 R HN 0.662 nan 8.270 nan 0.000 0.473 158 I N 1.658 122.307 120.570 0.132 0.000 2.312 158 I HA 0.286 4.437 4.170 -0.033 0.000 0.290 158 I C 0.143 176.361 176.117 0.167 0.000 1.008 158 I CA -0.416 60.944 61.300 0.100 0.000 1.226 158 I CB 1.498 39.508 38.000 0.017 0.000 1.371 158 I HN 0.417 nan 8.210 nan 0.000 0.468 159 E N 6.677 127.006 120.200 0.215 0.000 2.134 159 E HA 0.415 4.745 4.350 -0.033 0.000 0.278 159 E C -0.852 175.828 176.600 0.134 0.000 0.959 159 E CA -0.743 55.800 56.400 0.238 0.000 0.783 159 E CB 1.868 31.792 29.700 0.372 0.000 1.095 159 E HN 0.349 nan 8.360 nan 0.000 0.399 160 I N 2.747 123.371 120.570 0.090 0.000 2.339 160 I HA 0.290 4.440 4.170 -0.033 0.000 0.290 160 I C 0.747 176.700 176.117 -0.273 0.000 0.994 160 I CA -0.427 60.802 61.300 -0.118 0.000 1.191 160 I CB 0.881 38.892 38.000 0.019 0.000 1.343 160 I HN 0.471 nan 8.210 nan 0.000 0.458 161 G N 4.368 112.774 108.800 -0.657 0.000 2.400 161 G HA2 0.589 4.529 3.960 -0.033 0.000 0.301 161 G HA3 0.589 4.529 3.960 -0.033 0.000 0.301 161 G C 0.088 174.674 174.900 -0.524 0.000 1.154 161 G CA -0.157 44.530 45.100 -0.689 0.000 0.852 161 G HN 0.679 nan 8.290 nan 0.000 0.511 162 T N -1.134 113.230 114.554 -0.316 0.000 2.870 162 T HA 0.466 4.796 4.350 -0.033 0.000 0.277 162 T C 0.757 175.394 174.700 -0.105 0.000 1.000 162 T CA -0.856 61.142 62.100 -0.170 0.000 0.982 162 T CB 1.844 70.675 68.868 -0.062 0.000 1.249 162 T HN 0.185 nan 8.240 nan 0.000 0.589 163 K N 0.319 120.691 120.400 -0.047 0.000 2.426 163 K HA 0.133 4.434 4.320 -0.033 0.000 0.193 163 K C -0.001 176.591 176.600 -0.012 0.000 1.028 163 K CA 0.461 56.734 56.287 -0.023 0.000 1.047 163 K CB -0.333 32.163 32.500 -0.007 0.000 0.821 163 K HN 0.737 nan 8.250 nan 0.000 0.513 164 D N -0.228 120.167 120.400 -0.009 0.000 2.895 164 D HA 0.219 4.839 4.640 -0.033 0.000 0.258 164 D C 0.891 177.193 176.300 0.004 0.000 1.311 164 D CA -0.084 53.919 54.000 0.005 0.000 0.843 164 D CB 0.270 41.080 40.800 0.017 0.000 1.055 164 D HN 0.103 nan 8.370 nan 0.000 0.486 165 G N 0.772 109.565 108.800 -0.012 0.000 2.230 165 G HA2 -0.372 3.568 3.960 -0.033 0.000 0.270 165 G HA3 -0.372 3.568 3.960 -0.033 0.000 0.270 165 G C 0.566 175.480 174.900 0.022 0.000 0.987 165 G CA 0.421 45.519 45.100 -0.003 0.000 0.664 165 G HN 0.322 nan 8.290 nan 0.000 0.539 166 K N 1.229 121.641 120.400 0.019 0.000 2.334 166 K HA 0.404 4.704 4.320 -0.033 0.000 0.265 166 K C 0.318 176.965 176.600 0.079 0.000 1.039 166 K CA -0.748 55.598 56.287 0.098 0.000 0.920 166 K CB 0.186 32.737 32.500 0.085 0.000 1.160 166 K HN 0.423 nan 8.250 nan 0.000 0.451 167 H N 0.880 119.969 119.070 0.033 0.000 2.998 167 H HA 0.031 4.567 4.556 -0.034 0.000 0.353 167 H C 0.141 175.505 175.328 0.061 0.000 1.099 167 H CA 0.721 56.791 56.048 0.036 0.000 1.393 167 H CB 0.544 30.340 29.762 0.056 0.000 1.343 167 H HN 0.270 nan 8.280 nan 0.000 0.609 168 E N 1.755 122.076 120.200 0.202 0.000 2.185 168 E HA 0.163 4.493 4.350 -0.033 0.000 0.261 168 E C -0.719 176.001 176.600 0.200 0.000 0.879 168 E CA -0.685 55.831 56.400 0.193 0.000 0.756 168 E CB 1.321 31.207 29.700 0.310 0.000 1.152 168 E HN 0.579 nan 8.360 nan 0.000 0.416 169 Q N 2.580 122.468 119.800 0.145 0.000 2.227 169 Q HA 0.581 4.901 4.340 -0.033 0.000 0.245 169 Q C -0.133 175.950 176.000 0.138 0.000 0.926 169 Q CA -0.446 55.443 55.803 0.142 0.000 0.895 169 Q CB 1.772 30.573 28.738 0.105 0.000 1.230 169 Q HN 0.466 nan 8.270 nan 0.000 0.450 170 I N 1.321 121.982 120.570 0.151 0.000 2.571 170 I HA 0.116 4.267 4.170 -0.033 0.000 0.286 170 I C -0.888 175.312 176.117 0.139 0.000 1.134 170 I CA -0.730 60.661 61.300 0.151 0.000 1.052 170 I CB 2.012 40.123 38.000 0.185 0.000 1.237 170 I HN 0.514 nan 8.210 nan 0.000 0.435 171 D N 6.356 126.833 120.400 0.129 0.000 2.371 171 D HA 0.151 4.771 4.640 -0.033 0.000 0.256 171 D C 0.701 177.088 176.300 0.146 0.000 1.193 171 D CA 0.220 54.307 54.000 0.144 0.000 0.881 171 D CB 1.593 42.472 40.800 0.131 0.000 1.143 171 D HN 0.546 nan 8.370 nan 0.000 0.473 172 L N 3.259 124.582 121.223 0.167 0.000 2.418 172 L HA 0.030 4.350 4.340 -0.033 0.000 0.218 172 L C 0.450 177.302 176.870 -0.030 0.000 1.125 172 L CA 0.424 55.305 54.840 0.067 0.000 0.835 172 L CB 0.110 42.193 42.059 0.039 0.000 0.953 172 L HN 0.348 nan 8.230 nan 0.000 0.454 173 F N -0.306 119.754 119.950 0.183 0.000 2.449 173 F HA 0.306 4.813 4.527 -0.034 0.000 0.329 173 F C -0.340 175.539 175.800 0.131 0.000 1.245 173 F CA -0.902 57.217 58.000 0.198 0.000 1.193 173 F CB 0.658 39.770 39.000 0.187 0.000 1.425 173 F HN -0.149 nan 8.300 nan 0.000 0.544 174 D N 0.381 120.896 120.400 0.193 0.000 2.661 174 D HA 0.665 5.285 4.640 -0.033 0.000 0.228 174 D C -1.299 175.053 176.300 0.087 0.000 1.210 174 D CA -0.400 53.683 54.000 0.138 0.000 0.826 174 D CB 2.100 42.971 40.800 0.118 0.000 1.542 174 D HN 0.081 nan 8.370 nan 0.000 0.447 175 S N 2.015 117.751 115.700 0.060 0.000 2.570 175 S HA 0.554 5.004 4.470 -0.033 0.000 0.286 175 S C -2.842 171.764 174.600 0.010 0.000 1.143 175 S CA -0.880 57.334 58.200 0.023 0.000 0.921 175 S CB 1.129 64.339 63.200 0.016 0.000 1.108 175 S HN 0.281 nan 8.310 nan 0.000 0.456 176 P HA 0.415 nan 4.420 nan 0.000 0.307 176 P C 1.140 178.429 177.300 -0.019 0.000 1.306 176 P CA -0.597 62.492 63.100 -0.017 0.000 0.742 176 P CB 0.308 31.987 31.700 -0.035 0.000 1.349 177 N N 0.118 118.805 118.700 -0.022 0.000 2.204 177 N HA -0.306 4.415 4.740 -0.033 0.000 0.192 177 N C 1.489 176.986 175.510 -0.022 0.000 0.938 177 N CA 2.173 55.211 53.050 -0.020 0.000 0.904 177 N CB -0.433 38.040 38.487 -0.024 0.000 1.069 177 N HN 0.593 nan 8.380 nan 0.000 0.711 178 E N -0.548 119.632 120.200 -0.032 0.000 2.094 178 E HA 0.102 4.432 4.350 -0.033 0.000 0.193 178 E C 0.875 177.453 176.600 -0.037 0.000 0.950 178 E CA 0.871 57.250 56.400 -0.035 0.000 0.842 178 E CB 0.440 30.115 29.700 -0.041 0.000 0.816 178 E HN 0.429 nan 8.360 nan 0.000 0.465 179 G N 1.396 110.167 108.800 -0.049 0.000 2.173 179 G HA2 -0.187 3.754 3.960 -0.033 0.000 0.142 179 G HA3 -0.187 3.754 3.960 -0.033 0.000 0.142 179 G C 0.264 175.124 174.900 -0.067 0.000 1.019 179 G CA 0.181 45.251 45.100 -0.050 0.000 0.699 179 G HN 0.477 nan 8.290 nan 0.000 0.495 180 T N -1.978 112.527 114.554 -0.083 0.000 2.828 180 T HA 0.529 4.860 4.350 -0.033 0.000 0.290 180 T C 1.423 176.015 174.700 -0.179 0.000 1.019 180 T CA 0.169 62.215 62.100 -0.090 0.000 1.031 180 T CB 1.639 70.463 68.868 -0.073 0.000 1.001 180 T HN 0.199 nan 8.240 nan 0.000 0.531 181 R N 0.327 120.695 120.500 -0.221 0.000 2.127 181 R HA -0.095 4.225 4.340 -0.033 0.000 0.238 181 R C 2.789 178.693 176.300 -0.661 0.000 1.134 181 R CA 1.440 57.166 56.100 -0.623 0.000 0.975 181 R CB -0.593 29.386 30.300 -0.535 0.000 0.865 181 R HN 0.749 nan 8.270 nan 0.000 0.447 182 S N 0.521 116.055 115.700 -0.276 0.000 2.383 182 S HA -0.127 4.323 4.470 -0.033 0.000 0.227 182 S C 1.223 175.740 174.600 -0.139 0.000 1.026 182 S CA 1.235 59.328 58.200 -0.180 0.000 0.981 182 S CB -0.128 62.957 63.200 -0.192 0.000 0.818 182 S HN 0.254 nan 8.310 nan 0.000 0.472 183 D N 0.812 121.116 120.400 -0.160 0.000 2.265 183 D HA -0.039 4.582 4.640 -0.033 0.000 0.208 183 D C 1.575 177.796 176.300 -0.132 0.000 0.977 183 D CA 1.044 54.970 54.000 -0.124 0.000 0.871 183 D CB -0.028 40.713 40.800 -0.099 0.000 0.925 183 D HN 0.525 nan 8.370 nan 0.000 0.485 184 I N -0.841 119.609 120.570 -0.200 0.000 3.132 184 I HA -0.065 4.086 4.170 -0.033 0.000 0.255 184 I C 1.166 177.244 176.117 -0.064 0.000 1.118 184 I CA 0.011 61.234 61.300 -0.128 0.000 1.463 184 I CB -0.129 37.806 38.000 -0.109 0.000 1.356 184 I HN -0.230 nan 8.210 nan 0.000 0.463 185 F N 2.322 122.180 119.950 -0.154 0.000 2.754 185 F HA 0.065 4.573 4.527 -0.032 0.000 0.298 185 F C 2.310 178.054 175.800 -0.093 0.000 1.234 185 F CA 0.087 57.973 58.000 -0.191 0.000 1.460 185 F CB -2.020 37.142 39.000 0.270 0.000 1.120 185 F HN 0.033 nan 8.300 nan 0.000 0.592 186 A N 1.445 124.224 122.820 -0.069 0.000 1.902 186 A HA -0.224 4.077 4.320 -0.033 0.000 0.217 186 A C 2.376 179.760 177.584 -0.332 0.000 1.181 186 A CA 1.608 53.434 52.037 -0.351 0.000 0.623 186 A CB -0.613 18.239 19.000 -0.246 0.000 0.818 186 A HN 0.477 nan 8.150 nan 0.000 0.443 187 K N -1.545 118.702 120.400 -0.254 0.000 2.360 187 K HA -0.187 4.114 4.320 -0.033 0.000 0.201 187 K C 1.140 177.707 176.600 -0.054 0.000 1.046 187 K CA 1.640 57.819 56.287 -0.180 0.000 0.940 187 K CB -0.520 31.878 32.500 -0.169 0.000 0.748 187 K HN 0.494 nan 8.250 nan 0.000 0.465 188 Y N 1.752 122.104 120.300 0.086 0.000 2.546 188 Y HA 0.121 4.652 4.550 -0.033 0.000 0.287 188 Y C 2.070 178.023 175.900 0.089 0.000 1.158 188 Y CA -0.479 57.697 58.100 0.127 0.000 1.307 188 Y CB -0.325 38.261 38.460 0.211 0.000 1.036 188 Y HN 0.056 nan 8.280 nan 0.000 0.532 189 K N 1.032 121.472 120.400 0.067 0.000 2.127 189 K HA -0.259 4.041 4.320 -0.033 0.000 0.208 189 K C 1.313 177.954 176.600 0.069 0.000 1.047 189 K CA 2.054 58.336 56.287 -0.008 0.000 0.927 189 K CB -0.192 32.169 32.500 -0.233 0.000 0.716 189 K HN 0.453 nan 8.250 nan 0.000 0.450 190 D N -0.130 120.304 120.400 0.057 0.000 2.351 190 D HA -0.226 4.395 4.640 -0.033 0.000 0.216 190 D C 0.076 176.426 176.300 0.082 0.000 0.968 190 D CA 0.845 54.874 54.000 0.048 0.000 0.899 190 D CB -1.010 39.799 40.800 0.015 0.000 0.907 190 D HN 0.395 nan 8.370 nan 0.000 0.514 191 N N -0.002 118.782 118.700 0.140 0.000 2.700 191 N HA -0.301 4.420 4.740 -0.033 0.000 0.265 191 N C -0.675 174.915 175.510 0.134 0.000 0.975 191 N CA 0.127 53.271 53.050 0.157 0.000 0.800 191 N CB -0.614 37.962 38.487 0.148 0.000 0.908 191 N HN 0.331 nan 8.380 nan 0.000 0.551 192 R N 1.467 122.044 120.500 0.128 0.000 2.357 192 R HA 0.528 4.848 4.340 -0.033 0.000 0.296 192 R C 0.403 176.866 176.300 0.271 0.000 1.052 192 R CA -0.408 55.746 56.100 0.089 0.000 0.988 192 R CB 0.546 30.787 30.300 -0.099 0.000 1.025 192 R HN 0.469 nan 8.270 nan 0.000 0.469 193 I N 0.988 121.735 120.570 0.296 0.000 3.239 193 I HA 0.650 4.801 4.170 -0.033 0.000 0.314 193 I C -1.234 175.124 176.117 0.401 0.000 1.126 193 I CA -1.353 60.168 61.300 0.369 0.000 0.973 193 I CB 2.255 40.386 38.000 0.217 0.000 1.252 193 I HN 0.652 nan 8.210 nan 0.000 0.463 194 I N 1.749 122.466 120.570 0.245 0.000 2.656 194 I HA 0.416 4.567 4.170 -0.033 0.000 0.292 194 I C -1.258 174.907 176.117 0.079 0.000 1.144 194 I CA -0.344 61.067 61.300 0.185 0.000 1.038 194 I CB 2.208 40.288 38.000 0.133 0.000 1.244 194 I HN 0.825 nan 8.210 nan 0.000 0.420 195 N N 6.037 124.788 118.700 0.085 0.000 2.488 195 N HA 0.180 4.901 4.740 -0.033 0.000 0.274 195 N C 0.957 176.486 175.510 0.032 0.000 1.111 195 N CA -0.596 52.484 53.050 0.050 0.000 0.974 195 N CB 0.877 39.397 38.487 0.055 0.000 1.089 195 N HN 0.644 nan 8.380 nan 0.000 0.465 196 M N 2.401 121.993 119.600 -0.012 0.000 2.346 196 M HA -0.158 4.302 4.480 -0.033 0.000 0.263 196 M C 0.939 177.213 176.300 -0.045 0.000 1.064 196 M CA 1.482 56.745 55.300 -0.061 0.000 1.083 196 M CB -0.808 31.709 32.600 -0.139 0.000 1.399 196 M HN 0.601 nan 8.290 nan 0.000 0.435 197 K N -1.109 119.271 120.400 -0.034 0.000 2.745 197 K HA 0.059 4.359 4.320 -0.033 0.000 0.223 197 K C 0.656 177.265 176.600 0.014 0.000 1.057 197 K CA 0.362 56.632 56.287 -0.028 0.000 1.217 197 K CB -0.174 32.309 32.500 -0.029 0.000 0.993 197 K HN 0.051 nan 8.250 nan 0.000 0.478 198 N N -0.025 118.705 118.700 0.050 0.000 1.986 198 N HA 0.070 4.791 4.740 -0.033 0.000 0.227 198 N C -1.435 174.122 175.510 0.077 0.000 1.387 198 N CA -0.653 52.429 53.050 0.054 0.000 0.810 198 N CB 0.449 38.973 38.487 0.061 0.000 1.140 198 N HN 0.271 nan 8.380 nan 0.000 0.504 199 F N 0.866 120.775 119.950 -0.068 0.000 2.410 199 F HA 0.493 5.001 4.527 -0.032 0.000 0.349 199 F C 1.302 177.054 175.800 -0.079 0.000 1.117 199 F CA -0.190 57.756 58.000 -0.090 0.000 1.104 199 F CB 1.541 40.473 39.000 -0.113 0.000 1.122 199 F HN -0.070 nan 8.300 nan 0.000 0.483 200 S N 4.194 119.665 115.700 -0.381 0.000 2.432 200 S HA 0.155 4.605 4.470 -0.033 0.000 0.203 200 S C -0.047 174.438 174.600 -0.192 0.000 0.987 200 S CA 0.503 58.601 58.200 -0.170 0.000 0.908 200 S CB -0.169 63.004 63.200 -0.046 0.000 0.883 200 S HN 0.845 nan 8.310 nan 0.000 0.577 201 H N -1.026 117.721 119.070 -0.538 0.000 2.933 201 H HA 0.460 5.007 4.556 -0.015 0.000 0.310 201 H C -1.609 173.441 175.328 -0.463 0.000 1.351 201 H CA -1.023 54.760 56.048 -0.440 0.000 1.137 201 H CB 0.306 29.865 29.762 -0.337 0.000 1.853 201 H HN 0.375 nan 8.280 nan 0.000 0.539 202 F N -0.031 119.713 119.950 -0.344 0.000 2.529 202 F HA 0.542 5.058 4.527 -0.019 0.000 0.320 202 F C -1.216 174.530 175.800 -0.091 0.000 1.118 202 F CA -1.096 56.737 58.000 -0.279 0.000 0.915 202 F CB 1.679 40.612 39.000 -0.111 0.000 1.161 202 F HN 0.241 nan 8.300 nan 0.000 0.445 203 D N 5.440 125.950 120.400 0.184 0.000 2.392 203 D HA 0.382 5.003 4.640 -0.033 0.000 0.228 203 D C -0.163 176.110 176.300 -0.046 0.000 1.074 203 D CA 0.069 54.119 54.000 0.082 0.000 0.838 203 D CB 2.399 43.385 40.800 0.310 0.000 1.067 203 D HN 0.556 nan 8.370 nan 0.000 0.511 204 I N 2.466 122.918 120.570 -0.196 0.000 2.365 204 I HA 0.150 4.301 4.170 -0.033 0.000 0.291 204 I C -0.614 175.279 176.117 -0.373 0.000 1.004 204 I CA -0.588 60.599 61.300 -0.188 0.000 1.311 204 I CB 0.647 38.551 38.000 -0.160 0.000 1.401 204 I HN 0.172 nan 8.210 nan 0.000 0.491 205 Y N 6.679 127.050 120.300 0.119 0.000 2.328 205 Y HA 0.499 5.029 4.550 -0.034 0.000 0.333 205 Y C -0.340 175.615 175.900 0.092 0.000 0.958 205 Y CA -0.589 57.598 58.100 0.145 0.000 1.167 205 Y CB 1.324 39.875 38.460 0.152 0.000 1.151 205 Y HN 0.298 nan 8.280 nan 0.000 0.470 206 L N 4.145 125.483 121.223 0.190 0.000 2.318 206 L HA 0.419 4.739 4.340 -0.033 0.000 0.277 206 L C -0.683 176.303 176.870 0.193 0.000 1.008 206 L CA -0.738 54.181 54.840 0.133 0.000 0.846 206 L CB 1.413 43.437 42.059 -0.058 0.000 1.220 206 L HN 0.512 nan 8.230 nan 0.000 0.423 207 E N 3.786 124.080 120.200 0.157 0.000 2.046 207 E HA 0.260 4.590 4.350 -0.033 0.000 0.279 207 E C -0.356 176.293 176.600 0.082 0.000 0.989 207 E CA -0.188 56.280 56.400 0.113 0.000 0.798 207 E CB 0.860 30.599 29.700 0.065 0.000 1.086 207 E HN 0.281 nan 8.360 nan 0.000 0.399 208 K N 0.000 120.466 120.400 0.110 0.000 2.780 208 K HA 0.000 4.300 4.320 -0.033 0.000 0.191 208 K CA 0.000 56.315 56.287 0.047 0.000 0.838 208 K CB 0.000 32.521 32.500 0.035 0.000 1.064 208 K HN 0.000 nan 8.250 nan 0.000 0.543