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 3dvn_1_A DATA FIRST_RESID 5 DATA SEQUENCE TQSPSSLSAS VGDRVTITcR ASQSVSSAVA WYQQKPGKAP KLLIYSASSL DATA SEQUENCE YSGVPSRFSG SRSGTDFTLT ISSLQPEDFA TYYcQQYSSY SSLFTFGQGT DATA SEQUENCE KVEIKRTVAA PSVFIFPPSD EQLKSGTASV VcLLNNFYPR EAKVQWKVDN DATA SEQUENCE ALQSGNSQES VTEQDSKDST YSLSSTLTLS KADYEKHKVY AcEVTHQGLS DATA SEQUENCE SPVTKSFNRG EC 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.733 174.700 0.055 0.000 1.109 5 T CA 0.000 62.128 62.100 0.047 0.000 1.349 5 T CB 0.000 68.899 68.868 0.052 0.000 0.612 6 Q N 1.031 120.875 119.800 0.074 0.000 2.456 6 Q HA 0.820 5.160 4.340 -0.000 0.000 0.284 6 Q C -0.577 175.477 176.000 0.090 0.000 1.061 6 Q CA -0.794 55.054 55.803 0.076 0.000 0.799 6 Q CB 1.443 30.226 28.738 0.075 0.000 1.445 6 Q HN 0.281 nan 8.270 nan 0.000 0.411 7 S N 1.951 117.698 115.700 0.078 0.000 2.568 7 S HA 0.350 4.819 4.470 -0.000 0.000 0.282 7 S C -1.872 172.785 174.600 0.094 0.000 1.338 7 S CA -0.895 57.354 58.200 0.083 0.000 1.045 7 S CB -0.517 62.723 63.200 0.067 0.000 0.873 7 S HN 0.471 nan 8.310 nan 0.000 0.516 8 P HA 0.217 nan 4.420 nan 0.000 0.275 8 P C -0.144 177.201 177.300 0.075 0.000 1.228 8 P CA -0.304 62.848 63.100 0.087 0.000 0.786 8 P CB 0.871 32.611 31.700 0.067 0.000 0.927 9 S N 1.026 116.771 115.700 0.074 0.000 2.645 9 S HA 0.437 4.907 4.470 -0.000 0.000 0.266 9 S C 0.154 174.799 174.600 0.075 0.000 1.258 9 S CA -0.525 57.718 58.200 0.071 0.000 0.990 9 S CB 0.596 63.840 63.200 0.073 0.000 0.967 9 S HN 0.481 nan 8.310 nan 0.000 0.556 10 S N 0.033 115.777 115.700 0.073 0.000 2.526 10 S HA 0.703 5.172 4.470 -0.000 0.000 0.293 10 S C -1.479 173.175 174.600 0.090 0.000 1.092 10 S CA -0.815 57.438 58.200 0.087 0.000 0.980 10 S CB 0.829 64.074 63.200 0.074 0.000 1.048 10 S HN 0.953 nan 8.310 nan 0.000 0.483 11 L N 3.964 125.256 121.223 0.116 0.000 2.470 11 L HA 0.727 5.067 4.340 -0.000 0.000 0.268 11 L C -0.999 175.967 176.870 0.159 0.000 0.964 11 L CA -0.162 54.744 54.840 0.110 0.000 0.839 11 L CB 1.960 44.066 42.059 0.078 0.000 1.276 11 L HN 0.568 nan 8.230 nan 0.000 0.403 12 S N 3.630 119.429 115.700 0.164 0.000 2.462 12 S HA 1.011 5.481 4.470 -0.000 0.000 0.294 12 S C -0.129 174.589 174.600 0.195 0.000 1.144 12 S CA -0.115 58.221 58.200 0.226 0.000 1.088 12 S CB 1.501 64.861 63.200 0.268 0.000 1.009 12 S HN 1.190 nan 8.310 nan 0.000 0.484 13 A N 2.287 125.260 122.820 0.256 0.000 2.569 13 A HA 0.897 5.216 4.320 -0.000 0.000 0.290 13 A C -0.510 177.250 177.584 0.293 0.000 1.136 13 A CA -0.892 51.269 52.037 0.207 0.000 0.710 13 A CB 1.324 20.391 19.000 0.112 0.000 1.303 13 A HN 0.708 nan 8.150 nan 0.000 0.413 14 S N -0.484 115.337 115.700 0.203 0.000 2.578 14 S HA 0.533 5.003 4.470 -0.000 0.000 0.301 14 S C -0.202 174.531 174.600 0.222 0.000 1.091 14 S CA -0.594 57.723 58.200 0.196 0.000 1.032 14 S CB 1.620 64.873 63.200 0.088 0.000 1.064 14 S HN 0.791 nan 8.310 nan 0.000 0.508 15 V N 2.518 122.580 119.914 0.247 0.000 2.539 15 V HA 0.292 4.412 4.120 -0.000 0.000 0.300 15 V C 1.477 177.614 176.094 0.073 0.000 1.019 15 V CA 1.868 64.278 62.300 0.183 0.000 1.160 15 V CB -0.373 31.537 31.823 0.145 0.000 0.901 15 V HN 1.328 nan 8.190 nan 0.000 0.481 16 G N 3.831 112.645 108.800 0.024 0.000 2.238 16 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.217 16 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.217 16 G C -0.057 174.825 174.900 -0.030 0.000 0.996 16 G CA -0.055 45.039 45.100 -0.010 0.000 0.632 16 G HN 0.652 nan 8.290 nan 0.000 0.503 17 D N 0.476 120.861 120.400 -0.024 0.000 2.357 17 D HA 0.472 5.112 4.640 -0.000 0.000 0.242 17 D C 0.821 177.071 176.300 -0.084 0.000 1.153 17 D CA -0.039 53.938 54.000 -0.038 0.000 0.918 17 D CB 0.688 41.480 40.800 -0.014 0.000 1.181 17 D HN 0.375 nan 8.370 nan 0.000 0.435 18 R N 0.344 120.796 120.500 -0.080 0.000 2.357 18 R HA 0.494 4.834 4.340 -0.000 0.000 0.296 18 R C -1.181 175.050 176.300 -0.115 0.000 1.052 18 R CA -0.469 55.567 56.100 -0.107 0.000 0.988 18 R CB 0.682 30.931 30.300 -0.086 0.000 1.025 18 R HN 0.136 nan 8.270 nan 0.000 0.469 19 V N 3.114 122.932 119.914 -0.160 0.000 2.569 19 V HA 0.307 4.427 4.120 -0.000 0.000 0.301 19 V C -0.760 175.218 176.094 -0.193 0.000 1.044 19 V CA -0.664 61.537 62.300 -0.167 0.000 0.874 19 V CB 2.290 33.992 31.823 -0.203 0.000 1.002 19 V HN 0.809 nan 8.190 nan 0.000 0.424 20 T N 6.357 120.821 114.554 -0.149 0.000 2.912 20 T HA 0.572 4.922 4.350 -0.000 0.000 0.326 20 T C -0.164 174.459 174.700 -0.128 0.000 1.080 20 T CA -0.101 61.907 62.100 -0.154 0.000 1.000 20 T CB 0.368 69.174 68.868 -0.103 0.000 1.008 20 T HN 0.381 nan 8.240 nan 0.000 0.473 21 I N 3.397 123.850 120.570 -0.195 0.000 2.395 21 I HA 0.340 4.509 4.170 -0.000 0.000 0.289 21 I C 1.056 177.168 176.117 -0.009 0.000 1.023 21 I CA -0.395 60.843 61.300 -0.103 0.000 1.350 21 I CB 1.160 39.066 38.000 -0.156 0.000 1.409 21 I HN 0.480 nan 8.210 nan 0.000 0.507 22 T N 4.541 119.176 114.554 0.135 0.000 2.823 22 T HA 0.330 4.680 4.350 -0.000 0.000 0.279 22 T C -0.489 174.430 174.700 0.366 0.000 0.998 22 T CA -0.706 61.538 62.100 0.240 0.000 0.994 22 T CB 1.341 70.292 68.868 0.139 0.000 0.960 22 T HN 0.707 nan 8.240 nan 0.000 0.448 23 c N 4.882 123.768 118.600 0.478 0.000 2.435 23 c HA 0.563 5.133 4.570 -0.000 0.000 0.375 23 c C 1.573 175.794 174.090 0.217 0.000 1.281 23 c CA -0.467 56.070 56.329 0.347 0.000 1.963 23 c CB -0.422 42.220 42.510 0.221 0.000 2.490 23 c HN 1.149 nan 8.230 nan 0.000 0.557 24 R N 3.184 123.776 120.500 0.154 0.000 2.194 24 R HA 0.129 4.469 4.340 -0.000 0.000 0.194 24 R C 2.347 178.700 176.300 0.088 0.000 0.985 24 R CA 0.878 57.048 56.100 0.118 0.000 1.104 24 R CB -0.526 29.840 30.300 0.109 0.000 1.092 24 R HN 0.834 nan 8.270 nan 0.000 0.555 25 A N 1.161 124.023 122.820 0.071 0.000 1.997 25 A HA -0.263 4.057 4.320 -0.000 0.000 0.226 25 A C 1.069 178.675 177.584 0.037 0.000 1.327 25 A CA 2.282 54.350 52.037 0.051 0.000 0.693 25 A CB -0.312 18.704 19.000 0.027 0.000 0.832 25 A HN 0.344 nan 8.150 nan 0.000 0.497 26 S N -4.136 111.585 115.700 0.035 0.000 2.851 26 S HA 0.514 4.984 4.470 -0.000 0.000 0.313 26 S C 0.312 174.936 174.600 0.039 0.000 1.163 26 S CA -0.138 58.077 58.200 0.023 0.000 0.850 26 S CB 1.398 64.595 63.200 -0.005 0.000 1.245 26 S HN 0.551 nan 8.310 nan 0.000 0.558 27 Q N 0.587 120.402 119.800 0.024 0.000 2.961 27 Q HA 0.152 4.492 4.340 -0.000 0.000 0.300 27 Q C 1.953 177.979 176.000 0.044 0.000 1.143 27 Q CA 0.749 56.568 55.803 0.026 0.000 0.398 27 Q CB -0.305 28.433 28.738 0.001 0.000 5.422 27 Q HN 0.762 nan 8.270 nan 0.000 0.333 28 S N -0.330 115.386 115.700 0.026 0.000 2.428 28 S HA -0.093 4.377 4.470 -0.000 0.000 0.230 28 S C 1.768 176.414 174.600 0.077 0.000 1.014 28 S CA 0.766 58.994 58.200 0.048 0.000 0.957 28 S CB -0.246 62.967 63.200 0.022 0.000 0.784 28 S HN 0.567 nan 8.310 nan 0.000 0.499 29 V N 0.128 120.068 119.914 0.044 0.000 0.679 29 V HA -0.401 3.718 4.120 -0.000 0.000 0.092 29 V C 1.040 177.135 176.094 0.002 0.000 0.972 29 V CA 2.804 65.107 62.300 0.006 0.000 3.137 29 V CB -1.714 30.109 31.823 0.000 0.000 0.299 29 V HN 1.038 nan 8.190 nan 0.000 0.262 30 S N -3.339 112.389 115.700 0.047 0.000 4.319 30 S HA 0.513 4.982 4.470 -0.000 0.000 0.257 30 S C 0.382 175.062 174.600 0.134 0.000 0.986 30 S CA 0.863 59.088 58.200 0.041 0.000 1.189 30 S CB 0.668 63.859 63.200 -0.015 0.000 1.909 30 S HN 2.482 nan 8.310 nan 0.000 0.462 31 S N -0.106 115.640 115.700 0.077 0.000 2.389 31 S HA 0.380 4.850 4.470 -0.000 0.000 0.261 31 S C 0.038 174.608 174.600 -0.050 0.000 0.992 31 S CA 0.837 59.127 58.200 0.149 0.000 1.497 31 S CB -0.228 63.096 63.200 0.208 0.000 1.217 31 S HN 1.391 nan 8.310 nan 0.000 0.633 32 A N 2.265 125.055 122.820 -0.051 0.000 2.666 32 A HA 0.638 4.958 4.320 -0.000 0.000 0.301 32 A C -0.224 177.246 177.584 -0.190 0.000 1.470 32 A CA -0.073 51.928 52.037 -0.060 0.000 1.159 32 A CB -0.373 18.642 19.000 0.026 0.000 1.116 32 A HN 0.588 nan 8.150 nan 0.000 0.548 33 V N 2.024 121.749 119.914 -0.315 0.000 2.540 33 V HA 0.716 4.836 4.120 -0.000 0.000 0.302 33 V C 0.369 176.287 176.094 -0.294 0.000 1.035 33 V CA -0.144 61.878 62.300 -0.462 0.000 0.873 33 V CB 1.630 32.882 31.823 -0.951 0.000 0.992 33 V HN 1.033 nan 8.190 nan 0.000 0.428 34 A N 4.092 126.727 122.820 -0.308 0.000 2.354 34 A HA 0.935 5.255 4.320 -0.000 0.000 0.321 34 A C -1.789 175.545 177.584 -0.417 0.000 1.125 34 A CA -0.567 51.313 52.037 -0.261 0.000 0.799 34 A CB 1.203 20.062 19.000 -0.235 0.000 1.293 34 A HN 0.801 nan 8.150 nan 0.000 0.452 35 W N -0.015 121.119 121.300 -0.277 0.000 2.785 35 W HA 0.657 5.317 4.660 0.000 0.000 0.333 35 W C -1.261 175.089 176.519 -0.283 0.000 1.062 35 W CA 0.026 57.315 57.345 -0.093 0.000 1.233 35 W CB 1.579 31.061 29.460 0.036 0.000 1.413 35 W HN 0.621 nan 8.180 nan 0.000 0.489 36 Y N 0.988 121.560 120.300 0.452 0.000 2.562 36 Y HA 0.470 5.020 4.550 -0.001 0.000 0.343 36 Y C -0.081 175.972 175.900 0.255 0.000 1.025 36 Y CA -1.385 56.891 58.100 0.293 0.000 1.082 36 Y CB 2.090 40.705 38.460 0.259 0.000 1.264 36 Y HN 0.294 nan 8.280 nan 0.000 0.478 37 Q N 2.215 122.136 119.800 0.203 0.000 2.340 37 Q HA 0.415 4.755 4.340 -0.000 0.000 0.268 37 Q C -1.640 174.343 176.000 -0.028 0.000 1.031 37 Q CA -0.843 54.881 55.803 -0.132 0.000 0.804 37 Q CB 2.109 30.709 28.738 -0.228 0.000 1.286 37 Q HN 0.802 nan 8.270 nan 0.000 0.448 38 Q N 3.286 123.043 119.800 -0.072 0.000 2.305 38 Q HA 0.409 4.749 4.340 -0.000 0.000 0.271 38 Q C -1.581 174.408 176.000 -0.018 0.000 1.046 38 Q CA -0.609 55.206 55.803 0.021 0.000 0.798 38 Q CB 1.759 30.590 28.738 0.154 0.000 1.286 38 Q HN 0.530 nan 8.270 nan 0.000 0.435 39 K N 3.566 123.967 120.400 0.001 0.000 2.156 39 K HA 0.529 4.848 4.320 -0.000 0.000 0.250 39 K C -2.461 174.155 176.600 0.026 0.000 0.955 39 K CA -2.030 54.266 56.287 0.015 0.000 0.855 39 K CB 1.406 33.919 32.500 0.021 0.000 1.101 39 K HN 0.478 nan 8.250 nan 0.000 0.434 40 P HA -0.107 nan 4.420 nan 0.000 0.264 40 P C 0.604 177.915 177.300 0.018 0.000 1.183 40 P CA 0.797 63.916 63.100 0.032 0.000 0.763 40 P CB 0.229 31.950 31.700 0.035 0.000 0.807 41 G N 1.566 110.374 108.800 0.013 0.000 2.180 41 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.263 41 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.263 41 G C 0.148 175.045 174.900 -0.004 0.000 0.989 41 G CA 0.465 45.566 45.100 0.002 0.000 0.692 41 G HN 0.615 nan 8.290 nan 0.000 0.526 42 K N -0.457 119.941 120.400 -0.003 0.000 2.400 42 K HA 0.768 5.088 4.320 -0.000 0.000 0.246 42 K C 0.257 176.845 176.600 -0.020 0.000 0.995 42 K CA -0.326 55.957 56.287 -0.007 0.000 0.840 42 K CB 1.900 34.402 32.500 0.003 0.000 1.293 42 K HN 0.414 nan 8.250 nan 0.000 0.445 43 A N 2.038 124.843 122.820 -0.026 0.000 2.340 43 A HA 0.463 4.783 4.320 -0.000 0.000 0.268 43 A C -2.350 175.216 177.584 -0.031 0.000 1.100 43 A CA -1.286 50.723 52.037 -0.047 0.000 0.803 43 A CB -0.276 18.694 19.000 -0.051 0.000 1.043 43 A HN 0.354 nan 8.150 nan 0.000 0.488 44 P HA 0.196 nan 4.420 nan 0.000 0.267 44 P C -0.768 176.563 177.300 0.052 0.000 1.200 44 P CA 0.265 63.362 63.100 -0.006 0.000 0.772 44 P CB 0.372 32.003 31.700 -0.114 0.000 0.855 45 K N 1.567 122.038 120.400 0.119 0.000 2.316 45 K HA 0.478 4.798 4.320 -0.000 0.000 0.251 45 K C -0.803 175.899 176.600 0.169 0.000 0.934 45 K CA -1.149 55.208 56.287 0.116 0.000 0.802 45 K CB 1.803 34.344 32.500 0.069 0.000 1.171 45 K HN 0.241 nan 8.250 nan 0.000 0.426 46 L N 3.765 125.016 121.223 0.047 0.000 2.319 46 L HA 0.177 4.517 4.340 -0.000 0.000 0.280 46 L C 0.045 176.848 176.870 -0.112 0.000 1.099 46 L CA 0.382 55.106 54.840 -0.194 0.000 0.828 46 L CB 0.277 42.033 42.059 -0.504 0.000 1.150 46 L HN 0.759 nan 8.230 nan 0.000 0.442 47 L N 4.507 125.664 121.223 -0.110 0.000 2.488 47 L HA 0.344 4.684 4.340 -0.000 0.000 0.186 47 L C -0.057 176.858 176.870 0.076 0.000 1.124 47 L CA 0.046 54.858 54.840 -0.047 0.000 0.838 47 L CB 0.109 42.076 42.059 -0.153 0.000 1.107 47 L HN 0.450 nan 8.230 nan 0.000 0.494 48 I N -0.591 120.034 120.570 0.092 0.000 2.530 48 I HA 0.267 4.437 4.170 -0.000 0.000 0.297 48 I C -0.958 175.252 176.117 0.156 0.000 1.011 48 I CA -0.599 60.797 61.300 0.160 0.000 1.107 48 I CB 1.822 39.947 38.000 0.208 0.000 1.285 48 I HN -0.008 nan 8.210 nan 0.000 0.436 49 Y N 2.731 123.051 120.300 0.034 0.000 2.536 49 Y HA 0.575 5.125 4.550 -0.001 0.000 0.347 49 Y C 0.456 176.371 175.900 0.025 0.000 1.000 49 Y CA -1.847 56.247 58.100 -0.011 0.000 1.051 49 Y CB 1.237 39.688 38.460 -0.015 0.000 1.259 49 Y HN 0.686 nan 8.280 nan 0.000 0.468 50 S N 1.048 116.764 115.700 0.027 0.000 3.336 50 S HA -0.098 4.372 4.470 -0.000 0.000 0.362 50 S C 0.959 175.524 174.600 -0.057 0.000 0.941 50 S CA 1.076 59.258 58.200 -0.031 0.000 1.297 50 S CB -2.021 61.192 63.200 0.020 0.000 0.915 50 S HN 2.841 nan 8.310 nan 0.000 0.527 51 A N 0.591 123.401 122.820 -0.017 0.000 1.693 51 A HA -0.261 4.059 4.320 -0.000 0.000 0.227 51 A C 1.780 179.453 177.584 0.149 0.000 0.457 51 A CA 2.161 54.278 52.037 0.133 0.000 1.106 51 A CB -2.492 16.671 19.000 0.271 0.000 1.453 51 A HN 2.531 nan 8.150 nan 0.000 0.714 52 S N -1.219 114.489 115.700 0.012 0.000 2.893 52 S HA 0.532 5.001 4.470 -0.000 0.000 0.258 52 S C 0.163 174.700 174.600 -0.105 0.000 1.034 52 S CA 0.998 59.195 58.200 -0.006 0.000 1.167 52 S CB -0.143 63.071 63.200 0.023 0.000 1.137 52 S HN 2.074 nan 8.310 nan 0.000 0.650 53 S N 1.658 117.180 115.700 -0.297 0.000 2.501 53 S HA 0.800 5.270 4.470 -0.000 0.000 0.301 53 S C -0.770 173.675 174.600 -0.259 0.000 1.096 53 S CA -0.800 57.169 58.200 -0.385 0.000 1.063 53 S CB 1.155 63.990 63.200 -0.608 0.000 1.042 53 S HN 0.146 nan 8.310 nan 0.000 0.494 54 L N 2.883 124.124 121.223 0.029 0.000 2.305 54 L HA 0.368 4.708 4.340 -0.000 0.000 0.281 54 L C 0.000 177.115 176.870 0.408 0.000 1.085 54 L CA -0.434 54.520 54.840 0.189 0.000 0.813 54 L CB -0.142 41.996 42.059 0.132 0.000 1.157 54 L HN 0.809 nan 8.230 nan 0.000 0.436 55 Y N 2.087 122.555 120.300 0.281 0.000 2.457 55 Y HA 0.039 4.589 4.550 -0.000 0.000 0.341 55 Y C 0.992 176.943 175.900 0.084 0.000 1.240 55 Y CA -0.260 57.945 58.100 0.174 0.000 1.437 55 Y CB 0.787 39.290 38.460 0.072 0.000 1.328 55 Y HN 0.670 nan 8.280 nan 0.000 0.588 56 S N 3.551 118.819 115.700 -0.721 0.000 3.074 56 S HA 0.128 4.597 4.470 -0.000 0.000 0.359 56 S C 0.799 175.177 174.600 -0.371 0.000 1.207 56 S CA 1.277 59.133 58.200 -0.575 0.000 1.061 56 S CB -0.666 62.094 63.200 -0.733 0.000 0.769 56 S HN 1.291 nan 8.310 nan 0.000 0.512 57 G N 2.119 110.831 108.800 -0.146 0.000 2.132 57 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.234 57 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.234 57 G C 0.021 174.928 174.900 0.011 0.000 0.989 57 G CA -0.110 44.956 45.100 -0.057 0.000 0.676 57 G HN 0.731 nan 8.290 nan 0.000 0.522 58 V N 1.738 121.674 119.914 0.037 0.000 2.432 58 V HA 0.441 4.561 4.120 -0.000 0.000 0.275 58 V C -1.170 175.014 176.094 0.150 0.000 1.043 58 V CA -1.440 60.910 62.300 0.082 0.000 0.925 58 V CB 1.320 33.180 31.823 0.062 0.000 0.985 58 V HN 0.177 nan 8.190 nan 0.000 0.466 59 P HA 0.064 nan 4.420 nan 0.000 0.266 59 P C 0.825 178.262 177.300 0.228 0.000 1.195 59 P CA 0.008 63.244 63.100 0.227 0.000 0.768 59 P CB 0.503 32.368 31.700 0.275 0.000 0.838 60 S N 2.649 118.416 115.700 0.112 0.000 2.547 60 S HA -0.154 4.315 4.470 -0.000 0.000 0.235 60 S C 1.463 176.078 174.600 0.026 0.000 0.980 60 S CA 0.308 58.552 58.200 0.074 0.000 0.941 60 S CB -0.655 62.568 63.200 0.038 0.000 0.763 60 S HN 0.571 nan 8.310 nan 0.000 0.532 61 R N -0.127 120.352 120.500 -0.036 0.000 2.237 61 R HA 0.120 4.459 4.340 -0.000 0.000 0.219 61 R C -0.432 175.697 176.300 -0.285 0.000 1.080 61 R CA 0.318 56.305 56.100 -0.190 0.000 0.995 61 R CB -0.564 29.560 30.300 -0.293 0.000 0.875 61 R HN 0.400 nan 8.270 nan 0.000 0.462 62 F N 2.165 122.088 119.950 -0.046 0.000 2.410 62 F HA 0.267 4.794 4.527 -0.001 0.000 0.348 62 F C 0.606 176.366 175.800 -0.066 0.000 1.106 62 F CA -0.155 57.804 58.000 -0.068 0.000 1.163 62 F CB 1.515 40.501 39.000 -0.023 0.000 1.129 62 F HN 0.107 nan 8.300 nan 0.000 0.516 63 S N 1.449 117.186 115.700 0.061 0.000 2.618 63 S HA 0.934 5.404 4.470 -0.000 0.000 0.277 63 S C -0.733 173.846 174.600 -0.034 0.000 1.138 63 S CA -0.807 57.402 58.200 0.015 0.000 0.844 63 S CB 1.837 65.028 63.200 -0.015 0.000 1.127 63 S HN 0.930 nan 8.310 nan 0.000 0.474 64 G N -0.127 108.671 108.800 -0.003 0.000 2.617 64 G HA2 0.644 4.603 3.960 -0.000 0.000 0.306 64 G HA3 0.644 4.603 3.960 -0.000 0.000 0.306 64 G C -1.204 173.744 174.900 0.079 0.000 1.360 64 G CA -0.567 44.550 45.100 0.029 0.000 0.983 64 G HN 0.936 nan 8.290 nan 0.000 0.496 65 S N 0.501 116.272 115.700 0.117 0.000 2.569 65 S HA 0.771 5.240 4.470 -0.000 0.000 0.280 65 S C -0.680 174.008 174.600 0.147 0.000 1.111 65 S CA -0.857 57.403 58.200 0.100 0.000 0.887 65 S CB 1.879 65.098 63.200 0.030 0.000 1.095 65 S HN 0.782 nan 8.310 nan 0.000 0.476 66 R N 1.637 122.174 120.500 0.060 0.000 2.534 66 R HA 0.675 5.015 4.340 -0.000 0.000 0.301 66 R C -1.465 174.746 176.300 -0.149 0.000 0.961 66 R CA -0.297 55.726 56.100 -0.128 0.000 0.871 66 R CB 1.607 31.839 30.300 -0.114 0.000 1.170 66 R HN 0.534 nan 8.270 nan 0.000 0.446 67 S N 2.618 118.190 115.700 -0.212 0.000 2.614 67 S HA 0.592 5.061 4.470 -0.000 0.000 0.288 67 S C 0.252 174.745 174.600 -0.178 0.000 1.137 67 S CA 0.447 58.559 58.200 -0.147 0.000 0.992 67 S CB 1.379 64.529 63.200 -0.084 0.000 1.026 67 S HN 1.044 nan 8.310 nan 0.000 0.486 68 G N 3.669 112.385 108.800 -0.139 0.000 2.634 68 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.318 68 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.318 68 G C 0.836 175.623 174.900 -0.187 0.000 1.207 68 G CA 1.371 46.398 45.100 -0.121 0.000 0.987 68 G HN 1.771 nan 8.290 nan 0.000 0.547 69 T N -1.670 112.784 114.554 -0.167 0.000 3.174 69 T HA 0.456 4.806 4.350 -0.000 0.000 0.269 69 T C -0.145 174.417 174.700 -0.231 0.000 1.017 69 T CA 0.814 62.809 62.100 -0.175 0.000 0.899 69 T CB 0.295 69.139 68.868 -0.040 0.000 1.077 69 T HN 0.444 nan 8.240 nan 0.000 0.552 70 D N 1.301 121.516 120.400 -0.309 0.000 2.217 70 D HA 0.431 5.071 4.640 -0.000 0.000 0.243 70 D C -1.071 175.018 176.300 -0.352 0.000 1.054 70 D CA -0.333 53.555 54.000 -0.187 0.000 0.838 70 D CB 1.374 42.137 40.800 -0.062 0.000 1.162 70 D HN 0.253 nan 8.370 nan 0.000 0.472 71 F N 0.770 120.807 119.950 0.145 0.000 2.458 71 F HA 0.312 4.839 4.527 -0.001 0.000 0.336 71 F C 0.948 176.952 175.800 0.341 0.000 1.114 71 F CA -0.705 57.431 58.000 0.227 0.000 0.987 71 F CB 1.866 41.011 39.000 0.241 0.000 1.130 71 F HN 0.016 nan 8.300 nan 0.000 0.458 72 T N 1.990 116.776 114.554 0.387 0.000 2.829 72 T HA 0.591 4.941 4.350 -0.000 0.000 0.280 72 T C -0.940 173.692 174.700 -0.114 0.000 0.999 72 T CA -0.798 61.398 62.100 0.160 0.000 0.983 72 T CB 1.603 70.489 68.868 0.029 0.000 0.968 72 T HN 0.640 nan 8.240 nan 0.000 0.446 73 L N 2.788 123.614 121.223 -0.661 0.000 2.275 73 L HA 0.575 4.915 4.340 -0.000 0.000 0.288 73 L C -0.669 175.904 176.870 -0.494 0.000 1.046 73 L CA -0.330 53.951 54.840 -0.932 0.000 0.805 73 L CB 1.296 42.322 42.059 -1.722 0.000 1.193 73 L HN 0.874 nan 8.230 nan 0.000 0.426 74 T N 5.986 120.346 114.554 -0.324 0.000 2.824 74 T HA 0.533 4.883 4.350 -0.000 0.000 0.282 74 T C -0.283 174.263 174.700 -0.256 0.000 0.993 74 T CA -0.275 61.676 62.100 -0.248 0.000 0.967 74 T CB 1.444 70.213 68.868 -0.166 0.000 0.960 74 T HN 0.379 nan 8.240 nan 0.000 0.441 75 I N 2.856 123.235 120.570 -0.318 0.000 2.354 75 I HA 0.203 4.373 4.170 -0.000 0.000 0.286 75 I C 1.535 177.464 176.117 -0.313 0.000 1.007 75 I CA -0.572 60.472 61.300 -0.426 0.000 1.167 75 I CB 1.720 39.393 38.000 -0.544 0.000 1.320 75 I HN 0.757 nan 8.210 nan 0.000 0.458 76 S N 2.777 118.315 115.700 -0.271 0.000 2.423 76 S HA -0.050 4.419 4.470 -0.000 0.000 0.231 76 S C 0.875 175.376 174.600 -0.164 0.000 1.014 76 S CA 0.387 58.477 58.200 -0.182 0.000 0.965 76 S CB 0.073 63.188 63.200 -0.142 0.000 0.785 76 S HN 0.597 nan 8.310 nan 0.000 0.495 77 S N 0.602 116.181 115.700 -0.201 0.000 2.536 77 S HA 0.432 4.902 4.470 -0.000 0.000 0.246 77 S C -1.102 173.388 174.600 -0.183 0.000 1.077 77 S CA -0.774 57.335 58.200 -0.152 0.000 1.091 77 S CB 0.169 63.303 63.200 -0.110 0.000 1.148 77 S HN 0.236 nan 8.310 nan 0.000 0.447 78 L N 4.932 126.047 121.223 -0.180 0.000 2.513 78 L HA 0.318 4.657 4.340 -0.000 0.000 0.272 78 L C 0.574 177.386 176.870 -0.096 0.000 1.187 78 L CA 1.131 55.839 54.840 -0.220 0.000 0.895 78 L CB 0.410 42.306 42.059 -0.272 0.000 1.147 78 L HN 0.653 nan 8.230 nan 0.000 0.483 79 Q N 6.089 125.837 119.800 -0.087 0.000 2.215 79 Q HA 0.366 4.706 4.340 -0.000 0.000 0.256 79 Q C -1.628 174.467 176.000 0.159 0.000 0.972 79 Q CA -1.924 53.901 55.803 0.035 0.000 0.889 79 Q CB 0.522 29.273 28.738 0.022 0.000 1.281 79 Q HN 0.312 nan 8.270 nan 0.000 0.456 80 P HA -0.205 nan 4.420 nan 0.000 0.217 80 P C 0.854 178.359 177.300 0.341 0.000 1.148 80 P CA 1.449 64.743 63.100 0.323 0.000 0.828 80 P CB 0.292 32.080 31.700 0.147 0.000 0.783 81 E N -1.044 119.283 120.200 0.212 0.000 2.502 81 E HA -0.081 4.269 4.350 -0.000 0.000 0.194 81 E C 0.379 177.105 176.600 0.209 0.000 1.062 81 E CA 0.704 57.218 56.400 0.189 0.000 0.867 81 E CB -0.634 29.151 29.700 0.141 0.000 0.888 81 E HN 0.275 nan 8.360 nan 0.000 0.510 82 D N 0.465 120.970 120.400 0.175 0.000 2.354 82 D HA 0.048 4.688 4.640 -0.000 0.000 0.209 82 D C -0.238 176.106 176.300 0.073 0.000 1.015 82 D CA 0.044 54.133 54.000 0.148 0.000 0.867 82 D CB -0.203 40.573 40.800 -0.040 0.000 0.933 82 D HN 0.126 nan 8.370 nan 0.000 0.520 83 F N 1.465 121.516 119.950 0.168 0.000 2.494 83 F HA 0.376 4.902 4.527 -0.000 0.000 0.369 83 F C 0.998 176.869 175.800 0.118 0.000 1.098 83 F CA -0.113 57.976 58.000 0.148 0.000 1.154 83 F CB 0.362 39.413 39.000 0.086 0.000 1.103 83 F HN -0.133 nan 8.300 nan 0.000 0.549 84 A N 1.889 124.853 122.820 0.239 0.000 2.526 84 A HA 0.721 5.041 4.320 -0.000 0.000 0.306 84 A C -0.974 176.605 177.584 -0.009 0.000 1.088 84 A CA -0.897 51.169 52.037 0.048 0.000 0.600 84 A CB 0.590 19.513 19.000 -0.129 0.000 1.423 84 A HN 0.308 nan 8.150 nan 0.000 0.582 85 T N 0.742 115.188 114.554 -0.180 0.000 2.823 85 T HA 0.668 5.018 4.350 -0.000 0.000 0.279 85 T C -1.472 172.970 174.700 -0.431 0.000 0.998 85 T CA 0.194 62.187 62.100 -0.179 0.000 0.994 85 T CB 0.535 69.325 68.868 -0.130 0.000 0.960 85 T HN 0.369 nan 8.240 nan 0.000 0.448 86 Y N 1.250 121.462 120.300 -0.145 0.000 2.468 86 Y HA 0.626 5.176 4.550 -0.001 0.000 0.342 86 Y C -0.680 175.165 175.900 -0.092 0.000 1.021 86 Y CA -1.075 57.037 58.100 0.020 0.000 1.079 86 Y CB 1.421 39.972 38.460 0.152 0.000 1.226 86 Y HN 0.575 nan 8.280 nan 0.000 0.460 87 Y N 0.870 121.511 120.300 0.568 0.000 2.457 87 Y HA 0.510 5.059 4.550 -0.000 0.000 0.343 87 Y C -0.271 175.854 175.900 0.375 0.000 0.994 87 Y CA -1.535 56.839 58.100 0.456 0.000 1.031 87 Y CB 1.512 40.210 38.460 0.397 0.000 1.246 87 Y HN 0.788 nan 8.280 nan 0.000 0.449 88 c N 1.824 120.459 118.600 0.058 0.000 2.370 88 c HA 0.750 5.320 4.570 -0.000 0.000 0.354 88 c C -0.401 173.556 174.090 -0.222 0.000 1.218 88 c CA -0.664 55.279 56.329 -0.643 0.000 2.154 88 c CB 1.088 42.674 42.510 -1.540 0.000 2.391 88 c HN 0.911 nan 8.230 nan 0.000 0.540 89 Q N 1.967 121.582 119.800 -0.308 0.000 2.333 89 Q HA 0.508 4.848 4.340 -0.000 0.000 0.267 89 Q C -1.146 174.664 176.000 -0.317 0.000 1.012 89 Q CA -0.096 55.475 55.803 -0.386 0.000 0.824 89 Q CB 1.531 30.066 28.738 -0.339 0.000 1.290 89 Q HN 0.932 nan 8.270 nan 0.000 0.449 90 Q N 2.301 121.944 119.800 -0.262 0.000 2.348 90 Q HA 0.421 4.761 4.340 -0.000 0.000 0.271 90 Q C -1.831 174.084 176.000 -0.143 0.000 1.067 90 Q CA -0.786 54.897 55.803 -0.201 0.000 0.839 90 Q CB 2.590 31.225 28.738 -0.171 0.000 1.354 90 Q HN 0.679 nan 8.270 nan 0.000 0.447 91 Y N 0.046 120.142 120.300 -0.341 0.000 2.373 91 Y HA 0.412 4.962 4.550 -0.000 0.000 0.336 91 Y C -1.228 174.464 175.900 -0.347 0.000 0.979 91 Y CA -0.675 57.095 58.100 -0.551 0.000 1.080 91 Y CB 1.608 39.641 38.460 -0.712 0.000 1.190 91 Y HN 0.526 nan 8.280 nan 0.000 0.446 92 S N 4.381 119.633 115.700 -0.747 0.000 2.411 92 S HA 0.076 4.546 4.470 -0.000 0.000 0.294 92 S C 0.954 174.964 174.600 -0.983 0.000 1.115 92 S CA -0.248 57.598 58.200 -0.590 0.000 1.071 92 S CB 1.462 64.496 63.200 -0.278 0.000 0.967 92 S HN 0.907 nan 8.310 nan 0.000 0.488 93 S N 2.680 117.877 115.700 -0.839 0.000 2.369 93 S HA -0.204 4.266 4.470 -0.000 0.000 0.225 93 S C 1.371 175.668 174.600 -0.505 0.000 1.043 93 S CA 1.816 59.580 58.200 -0.727 0.000 1.074 93 S CB -0.507 62.341 63.200 -0.587 0.000 0.962 93 S HN 0.782 nan 8.310 nan 0.000 0.433 94 Y N 1.761 121.906 120.300 -0.258 0.000 2.053 94 Y HA -0.148 4.402 4.550 -0.000 0.000 0.277 94 Y C 3.161 178.971 175.900 -0.149 0.000 1.159 94 Y CA 1.547 59.551 58.100 -0.160 0.000 1.125 94 Y CB -0.847 37.540 38.460 -0.121 0.000 0.969 94 Y HN 0.465 nan 8.280 nan 0.000 0.492 95 S N -1.969 113.728 115.700 -0.005 0.000 2.558 95 S HA 0.061 4.531 4.470 -0.000 0.000 0.217 95 S C 1.086 175.648 174.600 -0.063 0.000 0.975 95 S CA 0.368 58.550 58.200 -0.030 0.000 0.912 95 S CB -0.213 62.970 63.200 -0.028 0.000 0.776 95 S HN 0.335 nan 8.310 nan 0.000 0.526 96 S N 0.194 115.796 115.700 -0.163 0.000 3.476 96 S HA -0.096 4.374 4.470 -0.000 0.000 0.309 96 S C -0.334 174.266 174.600 -0.000 0.000 1.222 96 S CA 0.486 58.639 58.200 -0.078 0.000 0.922 96 S CB -1.494 61.742 63.200 0.060 0.000 1.023 96 S HN 0.489 nan 8.310 nan 0.000 0.591 97 L N 1.275 122.437 121.223 -0.101 0.000 2.312 97 L HA 0.653 4.993 4.340 -0.000 0.000 0.281 97 L C 0.110 176.930 176.870 -0.083 0.000 1.070 97 L CA 0.281 55.121 54.840 0.000 0.000 0.805 97 L CB 0.264 42.316 42.059 -0.011 0.000 1.174 97 L HN 0.125 nan 8.230 nan 0.000 0.434 98 F N 0.918 120.903 119.950 0.059 0.000 2.399 98 F HA 0.600 5.127 4.527 -0.000 0.000 0.334 98 F C 0.500 176.255 175.800 -0.075 0.000 1.097 98 F CA -0.357 57.637 58.000 -0.011 0.000 1.076 98 F CB 1.696 40.662 39.000 -0.057 0.000 1.162 98 F HN 0.320 nan 8.300 nan 0.000 0.495 99 T N 3.333 117.881 114.554 -0.011 0.000 2.881 99 T HA 0.461 4.811 4.350 -0.000 0.000 0.291 99 T C -0.967 173.638 174.700 -0.157 0.000 0.990 99 T CA -0.570 61.516 62.100 -0.023 0.000 0.976 99 T CB 0.573 69.433 68.868 -0.013 0.000 0.970 99 T HN 0.126 nan 8.240 nan 0.000 0.438 100 F N 1.781 121.749 119.950 0.030 0.000 2.394 100 F HA 0.590 5.117 4.527 -0.000 0.000 0.340 100 F C 1.359 177.199 175.800 0.066 0.000 1.105 100 F CA -0.277 57.734 58.000 0.020 0.000 1.124 100 F CB 1.051 40.004 39.000 -0.079 0.000 1.145 100 F HN 0.736 nan 8.300 nan 0.000 0.505 101 G N 1.439 110.396 108.800 0.262 0.000 2.621 101 G HA2 0.086 4.046 3.960 -0.000 0.000 0.271 101 G HA3 0.086 4.046 3.960 -0.000 0.000 0.271 101 G C 0.650 175.748 174.900 0.330 0.000 1.236 101 G CA -0.372 44.865 45.100 0.228 0.000 0.958 101 G HN 0.757 nan 8.290 nan 0.000 0.512 102 Q N -0.616 119.330 119.800 0.244 0.000 2.077 102 Q HA 0.105 4.445 4.340 -0.000 0.000 0.206 102 Q C 1.134 177.292 176.000 0.264 0.000 0.989 102 Q CA 1.601 57.540 55.803 0.227 0.000 0.853 102 Q CB -0.419 28.411 28.738 0.154 0.000 0.907 102 Q HN 1.592 nan 8.270 nan 0.000 0.418 103 G N -0.079 108.818 108.800 0.161 0.000 3.434 103 G HA2 -0.117 3.842 3.960 -0.000 0.000 0.686 103 G HA3 -0.117 3.842 3.960 -0.000 0.000 0.686 103 G C -0.755 174.101 174.900 -0.072 0.000 1.099 103 G CA -0.206 44.759 45.100 -0.225 0.000 0.931 103 G HN 0.191 nan 8.290 nan 0.000 0.520 104 T N 2.929 117.463 114.554 -0.034 0.000 2.758 104 T HA 0.515 4.865 4.350 -0.000 0.000 0.285 104 T C 0.367 175.126 174.700 0.098 0.000 0.981 104 T CA -0.457 61.687 62.100 0.074 0.000 0.965 104 T CB 1.637 70.583 68.868 0.130 0.000 0.927 104 T HN 0.612 nan 8.240 nan 0.000 0.448 105 K N 3.668 124.128 120.400 0.101 0.000 2.268 105 K HA 0.404 4.724 4.320 -0.000 0.000 0.276 105 K C -0.655 176.061 176.600 0.192 0.000 1.080 105 K CA -0.517 55.854 56.287 0.140 0.000 0.910 105 K CB 0.491 33.065 32.500 0.123 0.000 1.163 105 K HN 0.354 nan 8.250 nan 0.000 0.465 106 V N 5.686 125.748 119.914 0.246 0.000 2.387 106 V HA 0.028 4.147 4.120 -0.000 0.000 0.260 106 V C 0.154 176.487 176.094 0.398 0.000 1.054 106 V CA -0.333 62.112 62.300 0.241 0.000 0.967 106 V CB 0.103 32.002 31.823 0.126 0.000 1.036 106 V HN 0.786 nan 8.190 nan 0.000 0.481 107 E N 5.406 125.846 120.200 0.400 0.000 2.250 107 E HA 0.646 4.996 4.350 -0.000 0.000 0.269 107 E C -0.639 176.214 176.600 0.422 0.000 1.018 107 E CA -0.929 55.724 56.400 0.421 0.000 0.873 107 E CB 1.367 31.289 29.700 0.371 0.000 1.134 107 E HN 0.535 nan 8.360 nan 0.000 0.403 108 I N 1.470 122.015 120.570 -0.043 0.000 2.396 108 I HA 0.139 4.308 4.170 -0.000 0.000 0.289 108 I C 0.562 176.587 176.117 -0.153 0.000 1.056 108 I CA -0.451 60.583 61.300 -0.443 0.000 1.365 108 I CB 0.389 37.853 38.000 -0.893 0.000 1.407 108 I HN 0.436 nan 8.210 nan 0.000 0.509 109 K N 6.804 127.183 120.400 -0.035 0.000 2.249 109 K HA 0.481 4.800 4.320 -0.000 0.000 0.280 109 K C -0.301 176.145 176.600 -0.257 0.000 1.033 109 K CA -0.479 55.781 56.287 -0.046 0.000 0.946 109 K CB 0.792 33.359 32.500 0.112 0.000 1.005 109 K HN 0.732 nan 8.250 nan 0.000 0.469 110 R N 0.098 120.291 120.500 -0.510 0.000 2.870 110 R HA 0.313 4.653 4.340 -0.000 0.000 0.262 110 R C -1.040 175.142 176.300 -0.196 0.000 1.112 110 R CA -0.905 54.971 56.100 -0.373 0.000 0.976 110 R CB -0.400 29.642 30.300 -0.431 0.000 1.261 110 R HN 0.505 nan 8.270 nan 0.000 0.453 111 T N -0.504 114.003 114.554 -0.078 0.000 2.926 111 T HA 0.336 4.686 4.350 -0.000 0.000 0.307 111 T C 0.884 175.693 174.700 0.182 0.000 1.059 111 T CA -0.467 61.666 62.100 0.055 0.000 1.122 111 T CB 0.452 69.341 68.868 0.036 0.000 0.972 111 T HN 0.772 nan 8.240 nan 0.000 0.545 112 V N -0.389 119.669 119.914 0.240 0.000 2.694 112 V HA 0.514 4.634 4.120 -0.000 0.000 0.306 112 V C 0.313 176.565 176.094 0.262 0.000 1.054 112 V CA -0.603 61.881 62.300 0.307 0.000 1.161 112 V CB -0.888 31.058 31.823 0.204 0.000 0.916 112 V HN 1.332 nan 8.190 nan 0.000 0.490 113 A N 4.206 127.229 122.820 0.338 0.000 2.414 113 A HA 0.853 5.173 4.320 -0.000 0.000 0.286 113 A C 0.144 177.855 177.584 0.212 0.000 1.073 113 A CA -0.213 51.967 52.037 0.238 0.000 0.727 113 A CB 0.977 20.098 19.000 0.203 0.000 1.215 113 A HN 2.221 nan 8.150 nan 0.000 0.430 114 A N 4.568 127.473 122.820 0.141 0.000 2.511 114 A HA 0.584 4.904 4.320 -0.000 0.000 0.242 114 A C -2.019 175.546 177.584 -0.032 0.000 1.069 114 A CA -0.762 51.300 52.037 0.041 0.000 0.763 114 A CB -0.475 18.556 19.000 0.052 0.000 1.001 114 A HN 0.600 nan 8.150 nan 0.000 0.498 115 P HA 0.161 nan 4.420 nan 0.000 0.271 115 P C -0.524 176.741 177.300 -0.057 0.000 1.218 115 P CA -0.140 62.913 63.100 -0.078 0.000 0.780 115 P CB 0.774 32.284 31.700 -0.316 0.000 0.901 116 S N 1.026 116.736 115.700 0.016 0.000 2.452 116 S HA 0.303 4.773 4.470 -0.000 0.000 0.284 116 S C 0.138 174.612 174.600 -0.211 0.000 1.171 116 S CA -0.577 57.560 58.200 -0.104 0.000 1.064 116 S CB 0.301 63.538 63.200 0.063 0.000 0.967 116 S HN 0.185 nan 8.310 nan 0.000 0.484 117 V N 4.989 124.642 119.914 -0.435 0.000 2.394 117 V HA 0.546 4.666 4.120 -0.000 0.000 0.282 117 V C -0.706 175.017 176.094 -0.619 0.000 1.031 117 V CA -0.563 61.534 62.300 -0.337 0.000 0.881 117 V CB 0.303 31.985 31.823 -0.234 0.000 0.982 117 V HN 0.740 nan 8.190 nan 0.000 0.451 118 F N 4.400 124.315 119.950 -0.058 0.000 2.532 118 F HA 0.686 5.213 4.527 -0.001 0.000 0.321 118 F C -0.136 175.536 175.800 -0.214 0.000 1.089 118 F CA -0.716 57.172 58.000 -0.188 0.000 0.926 118 F CB 2.013 40.860 39.000 -0.255 0.000 1.168 118 F HN 0.333 nan 8.300 nan 0.000 0.459 119 I N 2.163 122.645 120.570 -0.146 0.000 2.530 119 I HA 0.568 4.738 4.170 -0.000 0.000 0.297 119 I C -1.683 174.240 176.117 -0.322 0.000 1.011 119 I CA -0.726 60.559 61.300 -0.026 0.000 1.107 119 I CB 1.461 39.572 38.000 0.184 0.000 1.285 119 I HN 0.463 nan 8.210 nan 0.000 0.436 120 F N 7.722 127.773 119.950 0.168 0.000 2.496 120 F HA 0.493 5.020 4.527 -0.001 0.000 0.341 120 F C -2.104 173.616 175.800 -0.134 0.000 1.134 120 F CA -2.059 55.941 58.000 0.001 0.000 0.968 120 F CB 1.209 40.219 39.000 0.016 0.000 1.205 120 F HN 0.259 nan 8.300 nan 0.000 0.436 121 P HA 0.089 nan 4.420 nan 0.000 0.271 121 P C -2.555 174.614 177.300 -0.219 0.000 1.233 121 P CA -1.046 61.654 63.100 -0.667 0.000 0.789 121 P CB -0.023 31.033 31.700 -1.073 0.000 0.951 122 P HA 0.030 nan 4.420 nan 0.000 0.272 122 P C -0.079 177.121 177.300 -0.166 0.000 1.230 122 P CA 0.015 62.980 63.100 -0.225 0.000 0.788 122 P CB 0.312 31.758 31.700 -0.424 0.000 0.949 123 S N 0.332 115.957 115.700 -0.125 0.000 2.565 123 S HA 0.126 4.596 4.470 -0.000 0.000 0.274 123 S C 0.853 175.408 174.600 -0.075 0.000 1.309 123 S CA -0.449 57.701 58.200 -0.084 0.000 1.043 123 S CB 0.320 63.478 63.200 -0.070 0.000 0.939 123 S HN 0.290 nan 8.310 nan 0.000 0.504 124 D N 1.674 122.048 120.400 -0.044 0.000 2.172 124 D HA -0.195 4.445 4.640 -0.000 0.000 0.196 124 D C 1.608 177.889 176.300 -0.032 0.000 0.999 124 D CA 1.725 55.710 54.000 -0.025 0.000 0.856 124 D CB -0.223 40.572 40.800 -0.007 0.000 0.934 124 D HN 0.895 nan 8.370 nan 0.000 0.453 125 E N 0.269 120.447 120.200 -0.037 0.000 2.077 125 E HA -0.222 4.128 4.350 -0.000 0.000 0.193 125 E C 2.007 178.580 176.600 -0.045 0.000 0.989 125 E CA 0.886 57.265 56.400 -0.036 0.000 0.800 125 E CB 0.046 29.724 29.700 -0.036 0.000 0.746 125 E HN 0.322 nan 8.360 nan 0.000 0.452 126 Q N -0.179 119.583 119.800 -0.064 0.000 2.123 126 Q HA -0.140 4.200 4.340 -0.000 0.000 0.199 126 Q C 2.201 178.155 176.000 -0.077 0.000 0.966 126 Q CA 0.607 56.364 55.803 -0.077 0.000 0.845 126 Q CB 0.110 28.786 28.738 -0.103 0.000 0.907 126 Q HN 0.257 nan 8.270 nan 0.000 0.439 127 L N 1.299 122.472 121.223 -0.082 0.000 2.081 127 L HA -0.209 4.131 4.340 -0.000 0.000 0.212 127 L C 2.002 178.857 176.870 -0.025 0.000 1.080 127 L CA 1.806 56.611 54.840 -0.059 0.000 0.754 127 L CB -0.853 41.189 42.059 -0.029 0.000 0.893 127 L HN 0.237 nan 8.230 nan 0.000 0.433 128 K N -1.021 119.365 120.400 -0.023 0.000 2.439 128 K HA -0.017 4.303 4.320 -0.000 0.000 0.197 128 K C 1.821 178.412 176.600 -0.015 0.000 1.041 128 K CA 0.717 56.996 56.287 -0.013 0.000 0.970 128 K CB 0.066 32.559 32.500 -0.012 0.000 0.773 128 K HN 0.216 nan 8.250 nan 0.000 0.479 129 S N -0.520 115.166 115.700 -0.024 0.000 2.548 129 S HA 0.090 4.560 4.470 -0.000 0.000 0.215 129 S C 1.216 175.805 174.600 -0.019 0.000 0.976 129 S CA 0.562 58.748 58.200 -0.023 0.000 0.908 129 S CB 0.786 63.967 63.200 -0.031 0.000 0.781 129 S HN 0.577 nan 8.310 nan 0.000 0.519 130 G N 1.845 110.634 108.800 -0.018 0.000 2.176 130 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.232 130 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.232 130 G C 0.198 175.089 174.900 -0.016 0.000 0.986 130 G CA 0.225 45.319 45.100 -0.009 0.000 0.643 130 G HN 0.736 nan 8.290 nan 0.000 0.522 131 T N -2.208 112.322 114.554 -0.039 0.000 2.906 131 T HA 0.899 5.248 4.350 -0.000 0.000 0.295 131 T C -0.417 174.211 174.700 -0.120 0.000 1.075 131 T CA 0.128 62.193 62.100 -0.058 0.000 1.005 131 T CB 2.496 71.332 68.868 -0.052 0.000 1.136 131 T HN 1.797 nan 8.240 nan 0.000 0.498 132 A N 1.374 124.093 122.820 -0.167 0.000 2.359 132 A HA 0.729 5.048 4.320 -0.000 0.000 0.303 132 A C -0.273 177.162 177.584 -0.249 0.000 1.066 132 A CA -0.834 51.009 52.037 -0.324 0.000 0.730 132 A CB 1.280 19.868 19.000 -0.687 0.000 1.211 132 A HN 0.781 nan 8.150 nan 0.000 0.439 133 S N 1.209 116.780 115.700 -0.216 0.000 2.433 133 S HA 0.522 4.992 4.470 -0.000 0.000 0.310 133 S C -0.290 174.232 174.600 -0.129 0.000 1.097 133 S CA -0.511 57.598 58.200 -0.152 0.000 1.103 133 S CB 1.307 64.448 63.200 -0.099 0.000 0.992 133 S HN 0.600 nan 8.310 nan 0.000 0.469 134 V N 4.158 124.008 119.914 -0.106 0.000 2.350 134 V HA 0.395 4.515 4.120 -0.000 0.000 0.276 134 V C -0.079 176.133 176.094 0.196 0.000 1.028 134 V CA -0.664 61.673 62.300 0.061 0.000 0.860 134 V CB 1.221 33.098 31.823 0.090 0.000 0.990 134 V HN 0.662 nan 8.190 nan 0.000 0.453 135 V N 4.175 124.302 119.914 0.355 0.000 2.472 135 V HA 0.410 4.530 4.120 -0.000 0.000 0.290 135 V C -0.020 176.452 176.094 0.630 0.000 1.037 135 V CA -0.450 62.120 62.300 0.450 0.000 0.908 135 V CB 1.748 33.748 31.823 0.295 0.000 0.985 135 V HN 1.017 nan 8.190 nan 0.000 0.454 136 c N 7.270 126.218 118.600 0.580 0.000 2.340 136 c HA 0.774 5.344 4.570 -0.000 0.000 0.323 136 c C -0.666 173.610 174.090 0.310 0.000 1.260 136 c CA -0.671 55.871 56.329 0.355 0.000 1.464 136 c CB 0.258 42.788 42.510 0.034 0.000 2.156 136 c HN 0.845 nan 8.230 nan 0.000 0.476 137 L N 6.762 128.190 121.223 0.342 0.000 2.307 137 L HA 0.794 5.134 4.340 -0.000 0.000 0.284 137 L C -1.234 175.808 176.870 0.286 0.000 1.023 137 L CA -0.173 54.882 54.840 0.358 0.000 0.810 137 L CB 1.391 43.751 42.059 0.502 0.000 1.231 137 L HN 0.613 nan 8.230 nan 0.000 0.423 138 L N 5.208 126.579 121.223 0.248 0.000 2.318 138 L HA 0.508 4.848 4.340 -0.000 0.000 0.277 138 L C -0.434 176.675 176.870 0.398 0.000 1.008 138 L CA -0.075 54.884 54.840 0.199 0.000 0.846 138 L CB 0.909 42.958 42.059 -0.017 0.000 1.220 138 L HN 0.638 nan 8.230 nan 0.000 0.423 139 N N 2.885 121.808 118.700 0.372 0.000 2.430 139 N HA 0.345 5.085 4.740 -0.000 0.000 0.292 139 N C -0.517 175.179 175.510 0.310 0.000 1.051 139 N CA -0.207 53.048 53.050 0.342 0.000 0.917 139 N CB 0.782 39.481 38.487 0.354 0.000 1.164 139 N HN 0.378 nan 8.380 nan 0.000 0.484 140 N N 1.769 120.580 118.700 0.185 0.000 2.614 140 N HA -0.235 4.505 4.740 -0.000 0.000 0.276 140 N C -1.293 174.311 175.510 0.157 0.000 1.119 140 N CA 0.926 54.029 53.050 0.089 0.000 0.742 140 N CB -1.415 37.122 38.487 0.083 0.000 0.900 140 N HN 0.466 nan 8.380 nan 0.000 0.549 141 F N -1.044 118.963 119.950 0.095 0.000 2.611 141 F HA 0.847 5.374 4.527 0.000 0.000 0.324 141 F C -0.575 175.390 175.800 0.276 0.000 1.061 141 F CA -1.395 56.640 58.000 0.057 0.000 0.954 141 F CB 1.479 40.356 39.000 -0.204 0.000 1.301 141 F HN 0.066 nan 8.300 nan 0.000 0.482 142 Y N 1.873 122.399 120.300 0.378 0.000 2.480 142 Y HA 0.504 5.054 4.550 0.001 0.000 0.329 142 Y C -2.967 173.231 175.900 0.497 0.000 1.127 142 Y CA -2.140 56.198 58.100 0.396 0.000 1.037 142 Y CB 2.355 40.952 38.460 0.228 0.000 1.320 142 Y HN 0.536 nan 8.280 nan 0.000 0.446 143 P HA 0.163 nan 4.420 nan 0.000 0.286 143 P C 0.141 177.377 177.300 -0.107 0.000 1.293 143 P CA -0.071 62.498 63.100 -0.886 0.000 0.770 143 P CB 0.993 32.277 31.700 -0.693 0.000 1.206 144 R N -0.335 119.944 120.500 -0.368 0.000 2.148 144 R HA -0.097 4.242 4.340 -0.000 0.000 0.227 144 R C 0.034 176.379 176.300 0.075 0.000 1.103 144 R CA 1.004 56.879 56.100 -0.376 0.000 0.983 144 R CB -0.264 29.520 30.300 -0.861 0.000 0.874 144 R HN 0.436 nan 8.270 nan 0.000 0.451 145 E N 0.561 120.760 120.200 -0.000 0.000 2.328 145 E HA 0.216 4.566 4.350 -0.000 0.000 0.265 145 E C -0.939 175.694 176.600 0.054 0.000 1.057 145 E CA 0.316 56.716 56.400 -0.001 0.000 0.916 145 E CB 1.444 31.102 29.700 -0.071 0.000 0.993 145 E HN 0.374 nan 8.360 nan 0.000 0.446 146 A N 3.630 126.456 122.820 0.010 0.000 2.566 146 A HA 0.758 5.078 4.320 -0.000 0.000 0.292 146 A C -1.050 176.495 177.584 -0.065 0.000 1.112 146 A CA -0.874 51.122 52.037 -0.067 0.000 0.707 146 A CB 1.565 20.383 19.000 -0.304 0.000 1.302 146 A HN 0.392 nan 8.150 nan 0.000 0.409 147 K N 0.837 121.185 120.400 -0.086 0.000 2.579 147 K HA 0.595 4.915 4.320 -0.000 0.000 0.250 147 K C -1.845 174.696 176.600 -0.099 0.000 0.952 147 K CA -0.227 56.019 56.287 -0.068 0.000 0.857 147 K CB 1.734 34.200 32.500 -0.057 0.000 1.123 147 K HN 0.479 nan 8.250 nan 0.000 0.433 148 V N 3.967 123.828 119.914 -0.090 0.000 2.398 148 V HA 0.410 4.530 4.120 -0.000 0.000 0.286 148 V C -0.693 175.309 176.094 -0.154 0.000 1.026 148 V CA -0.626 61.577 62.300 -0.162 0.000 0.868 148 V CB 1.404 33.139 31.823 -0.147 0.000 0.982 148 V HN 0.727 nan 8.190 nan 0.000 0.443 149 Q N 4.133 123.793 119.800 -0.234 0.000 2.320 149 Q HA 0.394 4.734 4.340 -0.000 0.000 0.268 149 Q C -1.547 174.331 176.000 -0.203 0.000 1.023 149 Q CA -0.313 55.408 55.803 -0.136 0.000 0.744 149 Q CB 1.101 29.795 28.738 -0.074 0.000 1.246 149 Q HN 0.647 nan 8.270 nan 0.000 0.462 150 W N 3.782 125.089 121.300 0.012 0.000 2.238 150 W HA 0.400 5.059 4.660 -0.000 0.000 0.321 150 W C 0.086 176.593 176.519 -0.019 0.000 1.293 150 W CA -0.203 57.154 57.345 0.019 0.000 1.204 150 W CB 0.921 30.410 29.460 0.048 0.000 1.167 150 W HN 0.332 nan 8.180 nan 0.000 0.553 151 K N 2.782 123.304 120.400 0.204 0.000 2.507 151 K HA 0.543 4.863 4.320 -0.000 0.000 0.252 151 K C -1.436 175.149 176.600 -0.026 0.000 0.943 151 K CA -1.005 55.310 56.287 0.047 0.000 0.808 151 K CB 2.285 34.770 32.500 -0.025 0.000 1.142 151 K HN 0.124 nan 8.250 nan 0.000 0.426 152 V N 2.984 122.809 119.914 -0.149 0.000 2.378 152 V HA 0.090 4.210 4.120 -0.000 0.000 0.288 152 V C -0.256 175.587 176.094 -0.418 0.000 1.016 152 V CA -0.691 61.366 62.300 -0.404 0.000 0.840 152 V CB 1.206 32.753 31.823 -0.459 0.000 0.994 152 V HN 0.841 nan 8.190 nan 0.000 0.431 153 D N 4.581 124.743 120.400 -0.397 0.000 2.702 153 D HA -0.221 4.419 4.640 -0.000 0.000 0.233 153 D C 1.069 177.263 176.300 -0.176 0.000 1.164 153 D CA 1.245 55.094 54.000 -0.251 0.000 0.638 153 D CB -0.744 39.927 40.800 -0.215 0.000 1.041 153 D HN 0.861 nan 8.370 nan 0.000 0.422 154 N N -3.042 115.566 118.700 -0.152 0.000 2.900 154 N HA -0.239 4.500 4.740 -0.000 0.000 0.240 154 N C 0.160 175.615 175.510 -0.093 0.000 0.953 154 N CA 1.354 54.343 53.050 -0.103 0.000 0.950 154 N CB -1.126 37.313 38.487 -0.079 0.000 1.102 154 N HN 0.550 nan 8.380 nan 0.000 0.593 155 A N 1.168 123.913 122.820 -0.124 0.000 2.320 155 A HA 0.542 4.862 4.320 -0.000 0.000 0.287 155 A C 0.667 178.213 177.584 -0.063 0.000 1.181 155 A CA -0.317 51.661 52.037 -0.098 0.000 0.831 155 A CB 0.394 19.314 19.000 -0.134 0.000 1.102 155 A HN 0.247 nan 8.150 nan 0.000 0.513 156 L N 3.520 124.725 121.223 -0.030 0.000 2.361 156 L HA 0.170 4.510 4.340 -0.000 0.000 0.278 156 L C 0.207 177.092 176.870 0.025 0.000 1.113 156 L CA -0.433 54.411 54.840 0.006 0.000 0.849 156 L CB 0.439 42.501 42.059 0.004 0.000 1.155 156 L HN 0.678 nan 8.230 nan 0.000 0.452 157 Q N 2.390 122.233 119.800 0.071 0.000 2.227 157 Q HA 0.511 4.851 4.340 -0.000 0.000 0.245 157 Q C -0.467 175.591 176.000 0.096 0.000 0.926 157 Q CA -0.219 55.632 55.803 0.081 0.000 0.895 157 Q CB 2.268 31.075 28.738 0.116 0.000 1.230 157 Q HN 0.603 nan 8.270 nan 0.000 0.450 158 S N -1.108 114.632 115.700 0.067 0.000 2.543 158 S HA 0.535 5.005 4.470 -0.000 0.000 0.273 158 S C 0.075 174.703 174.600 0.046 0.000 1.152 158 S CA 0.431 58.671 58.200 0.068 0.000 0.910 158 S CB 0.938 64.169 63.200 0.053 0.000 1.105 158 S HN 0.892 nan 8.310 nan 0.000 0.465 159 G N 3.798 112.627 108.800 0.047 0.000 2.175 159 G HA2 -0.240 3.719 3.960 -0.000 0.000 0.244 159 G HA3 -0.240 3.719 3.960 -0.000 0.000 0.244 159 G C 0.068 174.978 174.900 0.016 0.000 0.982 159 G CA 0.496 45.614 45.100 0.031 0.000 0.641 159 G HN 1.227 nan 8.290 nan 0.000 0.527 160 N N -0.808 117.894 118.700 0.003 0.000 2.291 160 N HA 0.432 5.172 4.740 -0.000 0.000 0.244 160 N C 0.176 175.634 175.510 -0.086 0.000 1.216 160 N CA 0.224 53.254 53.050 -0.034 0.000 0.879 160 N CB 0.861 39.324 38.487 -0.040 0.000 1.167 160 N HN 0.579 nan 8.380 nan 0.000 0.515 161 S N -0.458 115.221 115.700 -0.035 0.000 2.549 161 S HA 0.433 4.902 4.470 -0.000 0.000 0.280 161 S C -1.197 173.440 174.600 0.060 0.000 1.109 161 S CA -0.781 57.401 58.200 -0.029 0.000 0.905 161 S CB 2.382 65.588 63.200 0.010 0.000 1.081 161 S HN 0.190 nan 8.310 nan 0.000 0.477 162 Q N 0.508 120.355 119.800 0.079 0.000 2.372 162 Q HA 0.496 4.835 4.340 -0.000 0.000 0.273 162 Q C -1.244 174.833 176.000 0.129 0.000 1.078 162 Q CA -0.628 55.229 55.803 0.090 0.000 0.806 162 Q CB 2.721 31.492 28.738 0.055 0.000 1.332 162 Q HN 0.733 nan 8.270 nan 0.000 0.435 163 E N 0.674 120.947 120.200 0.121 0.000 2.207 163 E HA 0.576 4.925 4.350 -0.000 0.000 0.270 163 E C -1.234 175.433 176.600 0.112 0.000 0.927 163 E CA -0.499 55.981 56.400 0.133 0.000 0.799 163 E CB 2.279 32.054 29.700 0.126 0.000 1.172 163 E HN 0.274 nan 8.360 nan 0.000 0.404 164 S N 1.304 117.078 115.700 0.123 0.000 2.548 164 S HA 0.479 4.949 4.470 -0.000 0.000 0.276 164 S C -1.389 173.290 174.600 0.132 0.000 1.129 164 S CA -0.626 57.640 58.200 0.110 0.000 0.931 164 S CB 1.218 64.473 63.200 0.092 0.000 1.068 164 S HN 0.234 nan 8.310 nan 0.000 0.480 165 V N 3.846 123.836 119.914 0.126 0.000 2.540 165 V HA 0.549 4.668 4.120 -0.000 0.000 0.302 165 V C 0.501 176.676 176.094 0.135 0.000 1.035 165 V CA -0.919 61.471 62.300 0.150 0.000 0.873 165 V CB 1.672 33.582 31.823 0.146 0.000 0.992 165 V HN 0.982 nan 8.190 nan 0.000 0.428 166 T N 1.126 115.761 114.554 0.135 0.000 2.860 166 T HA 0.343 4.692 4.350 -0.000 0.000 0.299 166 T C -0.023 174.758 174.700 0.134 0.000 1.045 166 T CA -0.701 61.457 62.100 0.098 0.000 1.071 166 T CB 0.801 69.699 68.868 0.049 0.000 0.985 166 T HN 0.617 nan 8.240 nan 0.000 0.537 167 E N 1.111 121.355 120.200 0.073 0.000 2.383 167 E HA 0.029 4.378 4.350 -0.000 0.000 0.264 167 E C 0.298 176.838 176.600 -0.100 0.000 1.050 167 E CA -0.193 56.242 56.400 0.057 0.000 0.896 167 E CB 0.563 30.283 29.700 0.034 0.000 0.982 167 E HN 0.707 nan 8.360 nan 0.000 0.424 168 Q N 2.224 121.875 119.800 -0.249 0.000 2.269 168 Q HA -0.133 4.207 4.340 -0.000 0.000 0.300 168 Q C -0.099 175.693 176.000 -0.348 0.000 1.070 168 Q CA 0.240 55.653 55.803 -0.650 0.000 0.957 168 Q CB 0.443 28.821 28.738 -0.600 0.000 1.131 168 Q HN 0.333 nan 8.270 nan 0.000 0.377 169 D N 2.245 122.437 120.400 -0.346 0.000 2.450 169 D HA -0.070 4.570 4.640 -0.000 0.000 0.247 169 D C 0.808 177.000 176.300 -0.181 0.000 1.162 169 D CA 0.510 54.386 54.000 -0.206 0.000 0.879 169 D CB 0.956 41.650 40.800 -0.178 0.000 1.163 169 D HN 0.724 nan 8.370 nan 0.000 0.472 170 S N 3.785 119.410 115.700 -0.124 0.000 2.469 170 S HA -0.134 4.336 4.470 -0.000 0.000 0.238 170 S C 1.369 175.906 174.600 -0.105 0.000 0.998 170 S CA 0.767 58.905 58.200 -0.104 0.000 0.957 170 S CB 0.234 63.397 63.200 -0.061 0.000 0.764 170 S HN 0.492 nan 8.310 nan 0.000 0.514 171 K N 0.984 121.323 120.400 -0.102 0.000 2.214 171 K HA 0.052 4.372 4.320 -0.000 0.000 0.210 171 K C 1.459 177.994 176.600 -0.107 0.000 1.036 171 K CA 1.129 57.363 56.287 -0.089 0.000 0.958 171 K CB -0.182 32.280 32.500 -0.064 0.000 0.973 171 K HN 0.533 nan 8.250 nan 0.000 0.466 172 D N -0.533 119.800 120.400 -0.113 0.000 2.360 172 D HA 0.035 4.675 4.640 -0.000 0.000 0.210 172 D C 0.088 176.288 176.300 -0.167 0.000 1.047 172 D CA 0.187 54.118 54.000 -0.116 0.000 0.854 172 D CB 0.469 41.222 40.800 -0.078 0.000 0.936 172 D HN -0.056 nan 8.370 nan 0.000 0.514 173 S N -1.056 114.514 115.700 -0.216 0.000 3.382 173 S HA -0.187 4.283 4.470 -0.000 0.000 0.293 173 S C 0.610 175.024 174.600 -0.311 0.000 1.262 173 S CA 1.032 59.051 58.200 -0.301 0.000 0.969 173 S CB -2.566 60.428 63.200 -0.343 0.000 1.136 173 S HN 0.848 nan 8.310 nan 0.000 0.635 174 T N -1.308 113.099 114.554 -0.244 0.000 2.849 174 T HA 0.735 5.084 4.350 -0.000 0.000 0.276 174 T C -0.183 174.276 174.700 -0.402 0.000 0.971 174 T CA -0.481 61.516 62.100 -0.172 0.000 0.949 174 T CB 0.868 69.691 68.868 -0.076 0.000 1.093 174 T HN 0.194 nan 8.240 nan 0.000 0.545 175 Y N -1.126 118.932 120.300 -0.403 0.000 2.598 175 Y HA 0.643 5.193 4.550 0.001 0.000 0.340 175 Y C 0.306 175.781 175.900 -0.708 0.000 1.038 175 Y CA -0.897 56.865 58.100 -0.563 0.000 1.100 175 Y CB 2.700 40.708 38.460 -0.753 0.000 1.281 175 Y HN 0.745 nan 8.280 nan 0.000 0.488 176 S N 1.621 117.223 115.700 -0.163 0.000 2.549 176 S HA 0.687 5.156 4.470 -0.000 0.000 0.280 176 S C -1.785 172.978 174.600 0.271 0.000 1.109 176 S CA -0.713 57.540 58.200 0.088 0.000 0.905 176 S CB 1.740 65.004 63.200 0.106 0.000 1.081 176 S HN 0.544 nan 8.310 nan 0.000 0.477 177 L N 2.635 124.138 121.223 0.466 0.000 2.408 177 L HA 0.764 5.104 4.340 -0.000 0.000 0.268 177 L C -0.640 176.386 176.870 0.259 0.000 0.986 177 L CA -0.257 54.794 54.840 0.352 0.000 0.820 177 L CB 1.956 44.254 42.059 0.400 0.000 1.303 177 L HN 0.769 nan 8.230 nan 0.000 0.411 178 S N 2.106 117.930 115.700 0.207 0.000 2.482 178 S HA 0.691 5.161 4.470 -0.000 0.000 0.303 178 S C -0.707 174.021 174.600 0.213 0.000 1.091 178 S CA -0.567 57.756 58.200 0.205 0.000 1.057 178 S CB 1.808 65.107 63.200 0.164 0.000 1.031 178 S HN 0.613 nan 8.310 nan 0.000 0.485 179 S N 2.190 118.055 115.700 0.275 0.000 2.552 179 S HA 0.632 5.102 4.470 -0.000 0.000 0.314 179 S C -0.893 174.000 174.600 0.487 0.000 1.099 179 S CA -0.441 57.978 58.200 0.366 0.000 1.070 179 S CB 0.944 64.377 63.200 0.390 0.000 0.998 179 S HN 0.817 nan 8.310 nan 0.000 0.474 180 T N 5.393 120.126 114.554 0.299 0.000 2.770 180 T HA 0.459 4.809 4.350 -0.000 0.000 0.283 180 T C -0.721 173.917 174.700 -0.102 0.000 0.988 180 T CA -0.382 61.800 62.100 0.137 0.000 0.957 180 T CB 1.003 69.911 68.868 0.067 0.000 0.930 180 T HN 0.574 nan 8.240 nan 0.000 0.443 181 L N 3.484 124.448 121.223 -0.432 0.000 2.289 181 L HA 0.626 4.965 4.340 -0.000 0.000 0.285 181 L C -0.084 176.592 176.870 -0.324 0.000 1.049 181 L CA 0.214 54.652 54.840 -0.669 0.000 0.804 181 L CB 1.486 42.712 42.059 -1.390 0.000 1.195 181 L HN 0.544 nan 8.230 nan 0.000 0.428 182 T N 6.112 120.539 114.554 -0.212 0.000 2.812 182 T HA 0.705 5.054 4.350 -0.000 0.000 0.282 182 T C -0.709 173.951 174.700 -0.066 0.000 0.990 182 T CA -0.278 61.751 62.100 -0.118 0.000 0.960 182 T CB 0.606 69.426 68.868 -0.080 0.000 0.948 182 T HN 0.444 nan 8.240 nan 0.000 0.438 183 L N 2.087 123.290 121.223 -0.033 0.000 2.359 183 L HA 0.624 4.964 4.340 -0.000 0.000 0.256 183 L C 0.356 177.246 176.870 0.032 0.000 1.026 183 L CA -1.212 53.651 54.840 0.039 0.000 0.828 183 L CB 2.335 44.484 42.059 0.150 0.000 1.406 183 L HN 0.643 nan 8.230 nan 0.000 0.413 184 S N -0.321 115.413 115.700 0.057 0.000 2.580 184 S HA 0.155 4.624 4.470 -0.000 0.000 0.274 184 S C 0.863 175.515 174.600 0.086 0.000 1.329 184 S CA -0.471 57.757 58.200 0.048 0.000 1.036 184 S CB 1.386 64.611 63.200 0.043 0.000 0.919 184 S HN 0.761 nan 8.310 nan 0.000 0.515 185 K N 1.825 122.261 120.400 0.060 0.000 2.052 185 K HA -0.271 4.049 4.320 -0.000 0.000 0.215 185 K C 2.207 178.888 176.600 0.134 0.000 1.053 185 K CA 1.853 58.197 56.287 0.095 0.000 0.934 185 K CB -1.028 31.503 32.500 0.052 0.000 0.717 185 K HN 0.846 nan 8.250 nan 0.000 0.450 186 A N 1.397 124.265 122.820 0.080 0.000 1.908 186 A HA -0.217 4.102 4.320 -0.000 0.000 0.218 186 A C 1.822 179.437 177.584 0.052 0.000 1.181 186 A CA 2.159 54.228 52.037 0.054 0.000 0.627 186 A CB -0.618 18.400 19.000 0.030 0.000 0.818 186 A HN 0.445 nan 8.150 nan 0.000 0.445 187 D N -1.972 118.479 120.400 0.086 0.000 2.117 187 D HA -0.131 4.508 4.640 -0.000 0.000 0.198 187 D C 1.709 178.111 176.300 0.171 0.000 0.982 187 D CA 1.423 55.483 54.000 0.100 0.000 0.828 187 D CB -0.431 40.456 40.800 0.145 0.000 0.967 187 D HN 0.617 nan 8.370 nan 0.000 0.464 188 Y N 1.436 121.812 120.300 0.127 0.000 2.165 188 Y HA -0.224 4.326 4.550 -0.000 0.000 0.286 188 Y C 2.133 178.144 175.900 0.184 0.000 1.155 188 Y CA 1.696 59.922 58.100 0.210 0.000 1.164 188 Y CB 0.088 38.596 38.460 0.081 0.000 0.978 188 Y HN -0.136 nan 8.280 nan 0.000 0.513 189 E N 0.214 120.478 120.200 0.106 0.000 2.409 189 E HA -0.131 4.219 4.350 -0.000 0.000 0.198 189 E C 1.674 178.220 176.600 -0.091 0.000 1.024 189 E CA 0.875 57.279 56.400 0.007 0.000 0.861 189 E CB -0.009 29.726 29.700 0.059 0.000 0.788 189 E HN 0.386 nan 8.360 nan 0.000 0.521 190 K N -0.898 119.388 120.400 -0.190 0.000 2.400 190 K HA 0.061 4.381 4.320 -0.000 0.000 0.194 190 K C -0.101 176.190 176.600 -0.515 0.000 1.033 190 K CA 0.364 56.422 56.287 -0.382 0.000 1.021 190 K CB 0.263 32.437 32.500 -0.545 0.000 0.808 190 K HN 0.278 nan 8.250 nan 0.000 0.505 191 H N -1.319 117.708 119.070 -0.072 0.000 2.855 191 H HA 0.228 4.784 4.556 -0.000 0.000 0.363 191 H C 0.610 175.841 175.328 -0.162 0.000 1.185 191 H CA -0.753 55.199 56.048 -0.160 0.000 1.174 191 H CB 2.427 32.016 29.762 -0.288 0.000 1.857 191 H HN -0.245 nan 8.280 nan 0.000 0.565 192 K N 0.347 120.703 120.400 -0.073 0.000 2.309 192 K HA 0.242 4.561 4.320 -0.000 0.000 0.210 192 K C -0.475 176.055 176.600 -0.117 0.000 1.114 192 K CA 0.268 56.524 56.287 -0.052 0.000 0.912 192 K CB 0.823 33.303 32.500 -0.032 0.000 1.198 192 K HN 0.278 nan 8.250 nan 0.000 0.471 193 V N 3.017 122.778 119.914 -0.255 0.000 2.385 193 V HA 0.236 4.356 4.120 -0.000 0.000 0.269 193 V C -1.087 174.712 176.094 -0.492 0.000 1.043 193 V CA -0.419 61.720 62.300 -0.268 0.000 0.906 193 V CB 0.339 32.056 31.823 -0.177 0.000 0.995 193 V HN 0.149 nan 8.190 nan 0.000 0.467 194 Y N 2.982 123.029 120.300 -0.422 0.000 2.341 194 Y HA 0.755 5.305 4.550 -0.000 0.000 0.338 194 Y C 0.299 176.071 175.900 -0.214 0.000 0.965 194 Y CA -0.502 57.390 58.100 -0.346 0.000 1.108 194 Y CB 2.114 40.210 38.460 -0.607 0.000 1.180 194 Y HN 0.720 nan 8.280 nan 0.000 0.458 195 A N 1.922 124.814 122.820 0.120 0.000 2.488 195 A HA 0.699 5.019 4.320 -0.000 0.000 0.298 195 A C -1.111 176.421 177.584 -0.088 0.000 1.044 195 A CA -0.819 51.232 52.037 0.024 0.000 0.693 195 A CB 0.385 19.358 19.000 -0.046 0.000 1.272 195 A HN 0.949 nan 8.150 nan 0.000 0.402 196 c N 0.848 119.258 118.600 -0.317 0.000 2.351 196 c HA 0.836 5.406 4.570 -0.000 0.000 0.326 196 c C -0.193 173.678 174.090 -0.364 0.000 1.272 196 c CA -0.648 55.294 56.329 -0.644 0.000 1.650 196 c CB 0.513 42.353 42.510 -1.117 0.000 2.257 196 c HN 0.935 nan 8.230 nan 0.000 0.505 197 E N 2.364 122.374 120.200 -0.318 0.000 2.151 197 E HA 0.590 4.940 4.350 -0.000 0.000 0.275 197 E C -1.168 175.308 176.600 -0.206 0.000 0.936 197 E CA -0.384 55.893 56.400 -0.206 0.000 0.777 197 E CB 1.682 31.295 29.700 -0.145 0.000 1.108 197 E HN 0.736 nan 8.360 nan 0.000 0.401 198 V N 3.826 123.635 119.914 -0.176 0.000 2.417 198 V HA 0.339 4.459 4.120 -0.000 0.000 0.291 198 V C -0.071 175.952 176.094 -0.118 0.000 1.024 198 V CA -0.567 61.633 62.300 -0.167 0.000 0.861 198 V CB 1.817 33.527 31.823 -0.189 0.000 0.985 198 V HN 0.698 nan 8.190 nan 0.000 0.436 199 T N 4.038 118.532 114.554 -0.100 0.000 2.807 199 T HA 0.662 5.012 4.350 -0.000 0.000 0.279 199 T C -1.080 173.609 174.700 -0.018 0.000 0.993 199 T CA -0.375 61.689 62.100 -0.060 0.000 0.970 199 T CB 0.922 69.752 68.868 -0.062 0.000 0.950 199 T HN 0.894 nan 8.240 nan 0.000 0.441 200 H N 0.852 119.849 119.070 -0.121 0.000 3.079 200 H HA 0.310 4.865 4.556 -0.000 0.000 0.356 200 H C 0.750 176.038 175.328 -0.066 0.000 1.221 200 H CA -0.504 55.474 56.048 -0.118 0.000 1.185 200 H CB 1.671 31.334 29.762 -0.164 0.000 1.882 200 H HN 0.466 nan 8.280 nan 0.000 0.543 201 Q N 2.543 121.943 119.800 -0.666 0.000 2.096 201 Q HA -0.084 4.256 4.340 -0.000 0.000 0.208 201 Q C 1.669 177.601 176.000 -0.113 0.000 0.993 201 Q CA 2.557 58.133 55.803 -0.378 0.000 0.862 201 Q CB -0.578 27.892 28.738 -0.445 0.000 0.915 201 Q HN 0.841 nan 8.270 nan 0.000 0.416 202 G N -0.878 107.981 108.800 0.098 0.000 3.026 202 G HA2 0.197 4.157 3.960 -0.000 0.000 0.208 202 G HA3 0.197 4.157 3.960 -0.000 0.000 0.208 202 G C -0.207 174.782 174.900 0.149 0.000 1.169 202 G CA -0.227 45.000 45.100 0.213 0.000 0.788 202 G HN 0.229 nan 8.290 nan 0.000 0.533 203 L N 1.245 122.537 121.223 0.114 0.000 2.313 203 L HA 0.222 4.562 4.340 -0.000 0.000 0.283 203 L C 1.677 178.554 176.870 0.013 0.000 1.013 203 L CA -0.606 54.263 54.840 0.047 0.000 0.816 203 L CB 2.038 44.116 42.059 0.031 0.000 1.236 203 L HN 0.185 nan 8.230 nan 0.000 0.419 204 S N 0.684 116.386 115.700 0.004 0.000 2.402 204 S HA -0.040 4.430 4.470 -0.000 0.000 0.229 204 S C 0.705 175.296 174.600 -0.015 0.000 1.021 204 S CA 0.585 58.782 58.200 -0.006 0.000 0.974 204 S CB -0.132 63.065 63.200 -0.005 0.000 0.800 204 S HN 0.705 nan 8.310 nan 0.000 0.484 205 S N 0.161 115.850 115.700 -0.019 0.000 2.570 205 S HA 0.680 5.149 4.470 -0.000 0.000 0.270 205 S C -3.539 171.039 174.600 -0.036 0.000 1.149 205 S CA -1.664 56.519 58.200 -0.028 0.000 0.837 205 S CB 0.816 63.999 63.200 -0.027 0.000 1.124 205 S HN 0.035 nan 8.310 nan 0.000 0.465 206 P HA 0.273 nan 4.420 nan 0.000 0.265 206 P C -0.979 176.280 177.300 -0.068 0.000 1.193 206 P CA -0.334 62.730 63.100 -0.059 0.000 0.765 206 P CB 0.357 32.020 31.700 -0.062 0.000 0.823 207 V N 4.162 124.025 119.914 -0.085 0.000 2.407 207 V HA 0.280 4.400 4.120 -0.000 0.000 0.278 207 V C 0.401 176.426 176.094 -0.116 0.000 1.037 207 V CA 0.100 62.342 62.300 -0.098 0.000 0.900 207 V CB 1.351 33.107 31.823 -0.113 0.000 0.983 207 V HN 0.536 nan 8.190 nan 0.000 0.459 208 T N 5.843 120.335 114.554 -0.104 0.000 2.792 208 T HA 0.490 4.840 4.350 -0.000 0.000 0.280 208 T C -0.473 174.170 174.700 -0.096 0.000 0.990 208 T CA -0.827 61.209 62.100 -0.108 0.000 0.960 208 T CB 1.094 69.909 68.868 -0.087 0.000 0.939 208 T HN 0.419 nan 8.240 nan 0.000 0.439 209 K N 2.604 122.943 120.400 -0.101 0.000 2.292 209 K HA 0.723 5.043 4.320 -0.000 0.000 0.257 209 K C -0.430 176.171 176.600 0.002 0.000 0.940 209 K CA -0.693 55.560 56.287 -0.057 0.000 0.811 209 K CB 2.044 34.497 32.500 -0.079 0.000 1.120 209 K HN 0.790 nan 8.250 nan 0.000 0.428 210 S N 1.255 116.985 115.700 0.051 0.000 2.661 210 S HA 0.841 5.311 4.470 -0.000 0.000 0.285 210 S C -0.692 174.033 174.600 0.208 0.000 1.138 210 S CA -0.951 57.296 58.200 0.078 0.000 0.855 210 S CB 1.213 64.407 63.200 -0.010 0.000 1.136 210 S HN 0.489 nan 8.310 nan 0.000 0.484 211 F N -1.200 118.833 119.950 0.139 0.000 2.626 211 F HA 0.764 5.291 4.527 -0.000 0.000 0.311 211 F C -1.359 174.539 175.800 0.164 0.000 1.088 211 F CA -1.137 56.940 58.000 0.129 0.000 0.949 211 F CB 1.006 40.084 39.000 0.130 0.000 1.322 211 F HN 0.409 nan 8.300 nan 0.000 0.461 212 N N 1.786 120.659 118.700 0.288 0.000 2.437 212 N HA 0.255 4.995 4.740 -0.000 0.000 0.259 212 N C -0.719 174.998 175.510 0.345 0.000 0.983 212 N CA -0.626 52.540 53.050 0.194 0.000 0.937 212 N CB 1.577 40.133 38.487 0.116 0.000 1.122 212 N HN 0.685 nan 8.380 nan 0.000 0.499 213 R N 1.285 121.987 120.500 0.337 0.000 2.504 213 R HA -0.067 4.273 4.340 -0.000 0.000 0.302 213 R C 0.670 177.105 176.300 0.225 0.000 0.893 213 R CA 1.222 57.519 56.100 0.330 0.000 1.138 213 R CB -0.339 30.019 30.300 0.097 0.000 0.880 213 R HN 0.860 nan 8.270 nan 0.000 0.415 214 G N 3.779 112.716 108.800 0.228 0.000 2.323 214 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.292 214 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.292 214 G C -0.540 174.429 174.900 0.114 0.000 1.040 214 G CA 0.824 46.010 45.100 0.144 0.000 0.942 214 G HN 0.794 nan 8.290 nan 0.000 0.506 215 E N -1.616 118.662 120.200 0.129 0.000 2.777 215 E HA 0.425 4.775 4.350 -0.000 0.000 0.375 215 E C 0.524 177.187 176.600 0.105 0.000 1.093 215 E CA -0.617 55.842 56.400 0.099 0.000 0.755 215 E CB -0.569 29.183 29.700 0.086 0.000 1.595 215 E HN 0.847 nan 8.360 nan 0.000 0.380 216 C N 0.000 119.348 119.300 0.080 0.000 2.653 216 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 216 C CA 0.000 59.059 59.018 0.068 0.000 1.963 216 C CB 0.000 27.762 27.740 0.037 0.000 2.134 216 C HN 0.000 nan 8.230 nan 0.000 0.568