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 3pvq_1_A DATA FIRST_RESID 32 DATA SEQUENCE AYGVVHISVC NXRDEGKFTS GXSTQALLGX PVKVLQYTGW YEIQTPDDYT DATA SEQUENCE GWVHRXVITP XSKEKYDEWN RAEKIVVTSH YGFTYEKPDD DSQTVSDVVA DATA SEQUENCE GNRLKWEGSK GHFYKVSYPD GRQAYISRHI SQPESKWRAS LKQDAESIIK DATA SEQUENCE TAYTXIGIPY LWAGTSSKGV DXSGLVRTVL FXHDIIIPRD ASQQAYVGER DATA SEQUENCE IEIAPDFSNV QRGDLVFFGR KATADRKEGI SHVGIYLGNK RFIHALGDVH DATA SEQUENCE ISSFDPEDEX YDEFNTGRLL FATRFLPYIN KEKGXNTTDH NLYYLHH 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 32 A HA 0.000 nan 4.320 nan 0.000 0.244 32 A C 0.000 177.058 177.584 -0.877 0.000 1.274 32 A CA 0.000 51.738 52.037 -0.499 0.000 0.836 32 A CB 0.000 18.644 19.000 -0.593 0.000 0.831 33 Y N -0.288 119.873 120.300 -0.232 0.000 2.512 33 Y HA 0.688 5.238 4.550 0.000 0.000 0.348 33 Y C 0.628 176.433 175.900 -0.158 0.000 0.990 33 Y CA -0.388 57.518 58.100 -0.323 0.000 1.033 33 Y CB 2.144 40.238 38.460 -0.609 0.000 1.259 33 Y HN 0.425 nan 8.280 nan 0.000 0.461 34 G N 0.201 109.054 108.800 0.088 0.000 2.684 34 G HA2 0.653 4.614 3.960 0.000 0.000 0.290 34 G HA3 0.653 4.614 3.960 0.000 0.000 0.290 34 G C -2.252 172.687 174.900 0.064 0.000 1.425 34 G CA -0.889 44.209 45.100 -0.003 0.000 0.822 34 G HN 0.453 nan 8.290 nan 0.000 0.482 35 V N 0.180 120.033 119.914 -0.101 0.000 2.709 35 V HA 0.448 4.568 4.120 0.000 0.000 0.308 35 V C 0.101 176.071 176.094 -0.207 0.000 1.062 35 V CA -0.817 61.343 62.300 -0.233 0.000 0.901 35 V CB 1.775 33.225 31.823 -0.620 0.000 1.003 35 V HN 0.665 nan 8.190 nan 0.000 0.425 36 V N 4.670 124.481 119.914 -0.171 0.000 2.572 36 V HA 0.131 4.251 4.120 0.000 0.000 0.291 36 V C 1.144 177.175 176.094 -0.105 0.000 1.039 36 V CA 0.079 62.286 62.300 -0.154 0.000 1.055 36 V CB 0.373 32.133 31.823 -0.105 0.000 0.969 36 V HN 1.101 nan 8.190 nan 0.000 0.482 37 H N 4.643 123.677 119.070 -0.059 0.000 2.581 37 H HA 0.443 4.999 4.556 0.000 0.000 0.275 37 H C -0.099 175.292 175.328 0.106 0.000 1.126 37 H CA -0.433 55.621 56.048 0.010 0.000 1.097 37 H CB 0.393 30.151 29.762 -0.008 0.000 1.626 37 H HN 0.628 nan 8.280 nan 0.000 0.565 38 I N -1.469 119.136 120.570 0.059 0.000 2.785 38 I HA 0.398 4.569 4.170 0.000 0.000 0.302 38 I C 1.466 177.622 176.117 0.064 0.000 1.069 38 I CA -0.901 60.455 61.300 0.094 0.000 1.045 38 I CB 2.391 40.403 38.000 0.020 0.000 1.236 38 I HN -0.013 nan 8.210 nan 0.000 0.429 39 S N 3.175 118.919 115.700 0.073 0.000 2.372 39 S HA -0.078 4.392 4.470 0.000 0.000 0.227 39 S C 0.730 175.339 174.600 0.015 0.000 1.044 39 S CA 1.158 59.382 58.200 0.039 0.000 1.050 39 S CB -0.623 62.591 63.200 0.023 0.000 0.901 39 S HN 0.585 nan 8.310 nan 0.000 0.447 40 V N 1.733 121.652 119.914 0.008 0.000 2.612 40 V HA 0.475 4.596 4.120 0.000 0.000 0.301 40 V C 0.032 176.123 176.094 -0.005 0.000 1.059 40 V CA -0.908 61.389 62.300 -0.004 0.000 0.886 40 V CB 0.989 32.814 31.823 0.004 0.000 1.007 40 V HN 0.814 nan 8.190 nan 0.000 0.426 41 C N 3.744 123.034 119.300 -0.016 0.000 2.399 41 C HA 0.783 5.244 4.460 0.000 0.000 0.348 41 C C -0.043 174.965 174.990 0.030 0.000 1.183 41 C CA -0.599 58.417 59.018 -0.003 0.000 2.023 41 C CB 1.108 28.828 27.740 -0.033 0.000 2.361 41 C HN 0.820 nan 8.230 nan 0.000 0.521 45 D N 0.912 121.469 120.400 0.261 0.000 2.144 45 D HA -0.100 4.540 4.640 0.000 0.000 0.199 45 D C -0.420 175.985 176.300 0.175 0.000 0.984 45 D CA 1.627 55.770 54.000 0.238 0.000 0.834 45 D CB 0.664 41.559 40.800 0.158 0.000 0.955 45 D HN 0.358 nan 8.370 nan 0.000 0.465 46 E N -1.951 118.190 120.200 -0.099 0.000 2.410 46 E HA 0.476 4.826 4.350 0.000 0.000 0.269 46 E C -0.266 175.792 176.600 -0.903 0.000 0.937 46 E CA -0.760 55.257 56.400 -0.638 0.000 0.793 46 E CB 1.848 31.248 29.700 -0.500 0.000 1.314 46 E HN -0.013 nan 8.360 nan 0.000 0.447 47 G N 2.037 109.954 108.800 -1.471 0.000 3.284 47 G HA2 0.139 4.099 3.960 0.000 0.000 0.251 47 G HA3 0.139 4.099 3.960 0.000 0.000 0.251 47 G C -0.409 173.246 174.900 -2.075 0.000 0.913 47 G CA 0.335 44.613 45.100 -1.370 0.000 1.947 47 G HN 0.319 nan 8.290 nan 0.000 0.635 48 K N -1.148 118.068 120.400 -1.973 0.000 2.578 48 K HA 0.338 4.658 4.320 0.000 0.000 0.269 48 K C -0.548 175.564 176.600 -0.813 0.000 0.941 48 K CA -1.007 54.414 56.287 -1.443 0.000 0.847 48 K CB 0.469 32.538 32.500 -0.719 0.000 1.397 48 K HN -0.145 nan 8.250 nan 0.000 0.422 49 F N 0.954 120.843 119.950 -0.102 0.000 2.293 49 F HA -0.112 4.415 4.527 0.000 0.000 0.300 49 F C 2.148 177.972 175.800 0.040 0.000 1.086 49 F CA 1.578 59.665 58.000 0.146 0.000 1.375 49 F CB -0.246 38.890 39.000 0.228 0.000 1.045 49 F HN 0.772 nan 8.300 nan 0.000 0.516 50 T N -2.448 112.175 114.554 0.115 0.000 3.317 50 T HA 0.121 4.471 4.350 0.000 0.000 0.250 50 T C 0.544 175.240 174.700 -0.007 0.000 1.106 50 T CA 0.180 62.312 62.100 0.053 0.000 0.986 50 T CB -0.973 67.906 68.868 0.020 0.000 1.010 50 T HN 0.155 nan 8.240 nan 0.000 0.560 51 S N -0.204 115.482 115.700 -0.023 0.000 2.578 51 S HA 0.773 5.243 4.470 0.000 0.000 0.301 51 S C 0.608 175.253 174.600 0.076 0.000 1.091 51 S CA -0.687 57.499 58.200 -0.022 0.000 1.032 51 S CB 1.457 64.588 63.200 -0.115 0.000 1.064 51 S HN 0.411 nan 8.310 nan 0.000 0.508 55 T N 0.422 114.946 114.554 -0.049 0.000 2.654 55 T HA 0.535 4.885 4.350 0.000 0.000 0.303 55 T C -2.560 172.094 174.700 -0.077 0.000 1.656 55 T CA -0.326 61.661 62.100 -0.188 0.000 0.971 55 T CB 1.668 70.308 68.868 -0.380 0.000 1.811 55 T HN 0.390 nan 8.240 nan 0.000 0.483 56 Q N 0.041 119.775 119.800 -0.111 0.000 2.379 56 Q HA 0.733 5.073 4.340 0.000 0.000 0.278 56 Q C -1.238 174.703 176.000 -0.098 0.000 1.068 56 Q CA -1.056 54.706 55.803 -0.068 0.000 0.816 56 Q CB 2.473 31.173 28.738 -0.063 0.000 1.387 56 Q HN 0.884 nan 8.270 nan 0.000 0.413 57 A N 2.036 124.811 122.820 -0.076 0.000 2.350 57 A HA 0.895 5.215 4.320 0.000 0.000 0.318 57 A C -1.144 176.385 177.584 -0.091 0.000 1.132 57 A CA -0.593 51.381 52.037 -0.106 0.000 0.811 57 A CB 1.030 19.981 19.000 -0.082 0.000 1.313 57 A HN 0.639 nan 8.150 nan 0.000 0.454 58 L N 0.426 121.588 121.223 -0.103 0.000 2.319 58 L HA 0.462 4.802 4.340 0.000 0.000 0.267 58 L C -0.342 176.519 176.870 -0.016 0.000 1.011 58 L CA -1.175 53.632 54.840 -0.054 0.000 0.818 58 L CB 1.495 43.521 42.059 -0.055 0.000 1.316 58 L HN 0.708 nan 8.230 nan 0.000 0.432 59 L N 2.367 123.595 121.223 0.007 0.000 2.601 59 L HA 0.373 4.714 4.340 0.000 0.000 0.277 59 L C 0.565 177.473 176.870 0.063 0.000 1.219 59 L CA 1.464 56.316 54.840 0.020 0.000 0.915 59 L CB -0.679 41.388 42.059 0.013 0.000 1.160 59 L HN 0.795 nan 8.230 nan 0.000 0.494 63 V N -1.736 118.356 119.914 0.296 0.000 3.078 63 V HA 0.736 4.856 4.120 0.000 0.000 0.311 63 V C -0.367 175.877 176.094 0.249 0.000 1.138 63 V CA -1.000 61.443 62.300 0.239 0.000 1.007 63 V CB 2.445 34.301 31.823 0.056 0.000 1.045 63 V HN 0.566 nan 8.190 nan 0.000 0.432 64 K N 1.518 122.035 120.400 0.194 0.000 2.143 64 K HA 0.721 5.041 4.320 0.000 0.000 0.272 64 K C -1.066 175.460 176.600 -0.125 0.000 1.001 64 K CA -0.639 55.616 56.287 -0.053 0.000 0.915 64 K CB 1.989 34.456 32.500 -0.055 0.000 1.047 64 K HN 0.615 nan 8.250 nan 0.000 0.458 65 V N 5.232 125.000 119.914 -0.244 0.000 2.350 65 V HA 0.127 4.247 4.120 0.000 0.000 0.276 65 V C 0.923 176.918 176.094 -0.164 0.000 1.028 65 V CA -0.368 61.821 62.300 -0.185 0.000 0.860 65 V CB 0.938 32.640 31.823 -0.203 0.000 0.990 65 V HN 0.727 nan 8.190 nan 0.000 0.453 66 L N 3.747 124.889 121.223 -0.135 0.000 2.298 66 L HA 0.246 4.586 4.340 0.000 0.000 0.209 66 L C 0.835 177.659 176.870 -0.077 0.000 1.084 66 L CA 0.563 55.325 54.840 -0.130 0.000 0.816 66 L CB -0.005 41.956 42.059 -0.164 0.000 0.967 66 L HN 0.848 nan 8.230 nan 0.000 0.460 67 Q N -1.792 117.984 119.800 -0.040 0.000 2.702 67 Q HA 0.321 4.661 4.340 0.000 0.000 0.289 67 Q C -1.776 174.354 176.000 0.216 0.000 0.923 67 Q CA -0.888 54.957 55.803 0.071 0.000 0.787 67 Q CB 1.722 30.499 28.738 0.065 0.000 1.476 67 Q HN -0.047 nan 8.270 nan 0.000 0.402 68 Y N 0.940 121.302 120.300 0.104 0.000 2.346 68 Y HA 0.516 5.066 4.550 0.000 0.000 0.332 68 Y C -0.392 175.550 175.900 0.071 0.000 0.985 68 Y CA 0.124 58.251 58.100 0.046 0.000 1.112 68 Y CB 2.294 40.728 38.460 -0.044 0.000 1.170 68 Y HN 0.881 nan 8.280 nan 0.000 0.447 69 T N 0.322 114.572 114.554 -0.508 0.000 3.058 69 T HA 0.469 4.819 4.350 0.000 0.000 0.278 69 T C 0.956 175.311 174.700 -0.576 0.000 0.974 69 T CA 0.318 62.185 62.100 -0.387 0.000 0.893 69 T CB 0.383 69.180 68.868 -0.119 0.000 1.138 69 T HN 1.287 nan 8.240 nan 0.000 0.529 70 G N 0.284 108.408 108.800 -1.127 0.000 2.617 70 G HA2 -0.093 3.867 3.960 0.000 0.000 0.197 70 G HA3 -0.093 3.867 3.960 0.000 0.000 0.197 70 G C -0.479 174.201 174.900 -0.367 0.000 1.017 70 G CA -0.695 44.014 45.100 -0.652 0.000 0.713 70 G HN 0.382 nan 8.290 nan 0.000 0.481 71 W N 0.574 121.576 121.300 -0.497 0.000 2.639 71 W HA 0.821 5.481 4.660 0.000 0.000 0.347 71 W C -0.562 175.969 176.519 0.021 0.000 1.067 71 W CA -1.154 56.093 57.345 -0.162 0.000 1.218 71 W CB 0.794 30.242 29.460 -0.020 0.000 1.393 71 W HN 0.059 nan 8.180 nan 0.000 0.557 72 Y N 1.194 121.732 120.300 0.397 0.000 2.320 72 Y HA 0.215 4.765 4.550 0.000 0.000 0.334 72 Y C 0.440 176.351 175.900 0.018 0.000 1.055 72 Y CA -0.977 57.268 58.100 0.241 0.000 1.143 72 Y CB 1.157 39.696 38.460 0.132 0.000 1.193 72 Y HN 0.282 nan 8.280 nan 0.000 0.477 73 E N 5.453 125.490 120.200 -0.271 0.000 2.130 73 E HA 0.401 4.751 4.350 0.000 0.000 0.284 73 E C -0.958 175.430 176.600 -0.354 0.000 1.018 73 E CA -0.371 55.495 56.400 -0.890 0.000 0.817 73 E CB 0.415 29.145 29.700 -1.617 0.000 1.078 73 E HN 0.694 nan 8.360 nan 0.000 0.396 74 I N 0.623 121.051 120.570 -0.237 0.000 2.910 74 I HA 0.523 4.693 4.170 0.000 0.000 0.310 74 I C -0.824 175.244 176.117 -0.081 0.000 1.043 74 I CA -1.057 60.173 61.300 -0.117 0.000 1.053 74 I CB 1.969 39.932 38.000 -0.061 0.000 1.242 74 I HN 0.386 nan 8.210 nan 0.000 0.452 75 Q N 2.543 122.338 119.800 -0.007 0.000 2.292 75 Q HA 0.411 4.751 4.340 0.000 0.000 0.270 75 Q C -0.969 175.067 176.000 0.060 0.000 1.024 75 Q CA -0.666 55.170 55.803 0.055 0.000 0.768 75 Q CB 1.926 30.735 28.738 0.120 0.000 1.250 75 Q HN 0.916 nan 8.270 nan 0.000 0.447 76 T N 0.669 115.200 114.554 -0.038 0.000 2.816 76 T HA 0.331 4.681 4.350 0.000 0.000 0.282 76 T C -2.027 172.318 174.700 -0.592 0.000 0.993 76 T CA -1.603 60.389 62.100 -0.181 0.000 0.994 76 T CB 0.718 69.520 68.868 -0.109 0.000 1.025 76 T HN 0.418 nan 8.240 nan 0.000 0.529 77 P HA -0.010 nan 4.420 nan 0.000 0.231 77 P C 0.596 177.646 177.300 -0.416 0.000 1.158 77 P CA 0.678 63.205 63.100 -0.956 0.000 0.763 77 P CB -0.156 31.488 31.700 -0.094 0.000 0.805 78 D N -2.495 117.776 120.400 -0.216 0.000 2.340 78 D HA -0.030 4.610 4.640 0.000 0.000 0.217 78 D C 0.235 176.560 176.300 0.042 0.000 1.081 78 D CA -0.155 53.828 54.000 -0.028 0.000 0.842 78 D CB -0.743 40.056 40.800 -0.003 0.000 0.934 78 D HN -0.053 nan 8.370 nan 0.000 0.511 79 D N -1.353 119.048 120.400 0.002 0.000 2.946 79 D HA -0.256 4.384 4.640 0.000 0.000 0.202 79 D C -0.540 175.821 176.300 0.103 0.000 1.068 79 D CA 0.586 54.658 54.000 0.121 0.000 1.011 79 D CB -1.885 39.005 40.800 0.151 0.000 1.105 79 D HN 0.453 nan 8.370 nan 0.000 0.425 80 Y N 1.392 121.679 120.300 -0.022 0.000 2.425 80 Y HA 0.282 4.832 4.550 0.000 0.000 0.331 80 Y C 1.190 177.079 175.900 -0.019 0.000 1.157 80 Y CA 0.720 58.812 58.100 -0.014 0.000 1.372 80 Y CB 0.752 39.195 38.460 -0.028 0.000 1.253 80 Y HN -0.030 nan 8.280 nan 0.000 0.536 81 T N 2.049 116.510 114.554 -0.155 0.000 2.855 81 T HA 0.890 5.240 4.350 0.000 0.000 0.281 81 T C -0.150 174.540 174.700 -0.017 0.000 1.007 81 T CA -0.268 61.777 62.100 -0.093 0.000 1.009 81 T CB 1.637 70.413 68.868 -0.153 0.000 0.983 81 T HN 0.956 nan 8.240 nan 0.000 0.455 82 G N 0.713 109.501 108.800 -0.021 0.000 2.576 82 G HA2 0.528 4.488 3.960 0.000 0.000 0.290 82 G HA3 0.528 4.488 3.960 0.000 0.000 0.290 82 G C -2.301 172.598 174.900 -0.002 0.000 1.442 82 G CA -1.171 43.989 45.100 0.100 0.000 0.792 82 G HN 0.706 nan 8.290 nan 0.000 0.491 83 W N 0.386 121.808 121.300 0.202 0.000 2.520 83 W HA 0.630 5.290 4.660 0.000 0.000 0.323 83 W C 0.217 176.988 176.519 0.420 0.000 1.062 83 W CA -0.655 56.870 57.345 0.300 0.000 1.215 83 W CB 2.118 31.739 29.460 0.269 0.000 1.340 83 W HN 0.485 nan 8.180 nan 0.000 0.516 84 V N -0.584 119.669 119.914 0.565 0.000 2.962 84 V HA 0.473 4.593 4.120 0.000 0.000 0.313 84 V C -0.061 175.849 176.094 -0.308 0.000 1.099 84 V CA -1.211 61.188 62.300 0.164 0.000 0.971 84 V CB 1.551 33.429 31.823 0.092 0.000 1.028 84 V HN 0.667 nan 8.190 nan 0.000 0.430 85 H N 2.306 120.708 119.070 -1.112 0.000 2.871 85 H HA 0.440 4.996 4.556 0.000 0.000 0.355 85 H C 0.811 175.897 175.328 -0.403 0.000 1.092 85 H CA 0.983 56.258 56.048 -1.289 0.000 1.420 85 H CB 1.319 30.556 29.762 -0.875 0.000 1.400 85 H HN 1.276 nan 8.280 nan 0.000 0.604 89 I N -1.121 119.259 120.570 -0.315 0.000 2.740 89 I HA 0.918 5.088 4.170 0.000 0.000 0.303 89 I C -0.327 175.811 176.117 0.034 0.000 1.044 89 I CA -0.642 60.513 61.300 -0.242 0.000 1.064 89 I CB 2.349 40.205 38.000 -0.240 0.000 1.249 89 I HN -0.064 nan 8.210 nan 0.000 0.433 90 T N 5.724 120.328 114.554 0.084 0.000 2.781 90 T HA 0.416 4.766 4.350 0.000 0.000 0.305 90 T C -2.254 172.403 174.700 -0.071 0.000 1.001 90 T CA -0.936 61.199 62.100 0.058 0.000 0.950 90 T CB 0.489 69.367 68.868 0.016 0.000 0.955 90 T HN 0.537 nan 8.240 nan 0.000 0.471 94 K N 0.432 120.810 120.400 -0.036 0.000 2.103 94 K HA -0.154 4.166 4.320 0.000 0.000 0.207 94 K C 1.407 177.932 176.600 -0.124 0.000 1.048 94 K CA 2.184 58.248 56.287 -0.372 0.000 0.930 94 K CB -0.336 31.984 32.500 -0.299 0.000 0.716 94 K HN 0.629 nan 8.250 nan 0.000 0.444 95 E N 0.678 120.863 120.200 -0.025 0.000 2.031 95 E HA -0.154 4.196 4.350 0.000 0.000 0.193 95 E C 1.905 178.533 176.600 0.046 0.000 0.994 95 E CA 1.311 57.716 56.400 0.009 0.000 0.800 95 E CB 0.043 29.748 29.700 0.008 0.000 0.752 95 E HN 0.123 nan 8.360 nan 0.000 0.447 96 K N -0.298 120.145 120.400 0.070 0.000 2.155 96 K HA -0.086 4.234 4.320 0.000 0.000 0.203 96 K C 2.188 178.891 176.600 0.172 0.000 1.052 96 K CA 0.759 57.110 56.287 0.106 0.000 0.948 96 K CB -0.376 32.180 32.500 0.094 0.000 0.728 96 K HN 0.268 nan 8.250 nan 0.000 0.448 97 Y N 2.582 122.886 120.300 0.007 0.000 2.200 97 Y HA -0.197 4.354 4.550 0.000 0.000 0.290 97 Y C 1.594 177.525 175.900 0.052 0.000 1.137 97 Y CA 1.602 59.714 58.100 0.020 0.000 1.163 97 Y CB 0.006 38.397 38.460 -0.117 0.000 0.988 97 Y HN 0.032 nan 8.280 nan 0.000 0.518 98 D N 0.179 120.677 120.400 0.162 0.000 2.144 98 D HA -0.185 4.455 4.640 0.000 0.000 0.200 98 D C 2.009 178.334 176.300 0.041 0.000 0.978 98 D CA 1.514 55.568 54.000 0.091 0.000 0.833 98 D CB -0.282 40.582 40.800 0.107 0.000 0.961 98 D HN 0.609 nan 8.370 nan 0.000 0.470 99 E N -0.183 120.052 120.200 0.057 0.000 2.072 99 E HA -0.152 4.198 4.350 0.000 0.000 0.191 99 E C 1.996 178.620 176.600 0.039 0.000 0.985 99 E CA 0.582 57.005 56.400 0.039 0.000 0.801 99 E CB -0.114 29.618 29.700 0.054 0.000 0.750 99 E HN 0.375 nan 8.360 nan 0.000 0.452 100 W N 1.705 122.967 121.300 -0.064 0.000 2.335 100 W HA -0.197 4.463 4.660 0.000 0.000 0.311 100 W C 1.470 177.932 176.519 -0.095 0.000 1.213 100 W CA 1.437 58.734 57.345 -0.080 0.000 1.274 100 W CB -0.422 28.974 29.460 -0.106 0.000 1.148 100 W HN 0.122 nan 8.180 nan 0.000 0.498 101 N N 0.500 119.147 118.700 -0.089 0.000 2.244 101 N HA -0.137 4.603 4.740 0.000 0.000 0.183 101 N C 1.853 177.301 175.510 -0.103 0.000 1.016 101 N CA 1.336 54.315 53.050 -0.118 0.000 0.866 101 N CB -0.606 37.827 38.487 -0.089 0.000 0.980 101 N HN 0.301 nan 8.380 nan 0.000 0.430 102 R N 0.609 121.058 120.500 -0.085 0.000 2.115 102 R HA 0.166 4.507 4.340 0.000 0.000 0.226 102 R C 0.630 176.865 176.300 -0.107 0.000 1.100 102 R CA 0.280 56.342 56.100 -0.062 0.000 0.980 102 R CB -0.098 30.180 30.300 -0.037 0.000 0.875 102 R HN 0.075 nan 8.270 nan 0.000 0.445 103 A N 2.115 124.825 122.820 -0.184 0.000 2.540 103 A HA -0.063 4.257 4.320 0.000 0.000 0.239 103 A C -0.099 177.366 177.584 -0.198 0.000 1.061 103 A CA -0.038 51.876 52.037 -0.205 0.000 0.758 103 A CB 0.041 18.865 19.000 -0.294 0.000 0.991 103 A HN 0.287 nan 8.150 nan 0.000 0.502 104 E N 1.664 121.809 120.200 -0.091 0.000 2.415 104 E HA 0.107 4.457 4.350 0.000 0.000 0.263 104 E C -0.201 176.374 176.600 -0.043 0.000 0.995 104 E CA -0.129 56.261 56.400 -0.016 0.000 0.915 104 E CB 0.421 30.198 29.700 0.128 0.000 0.951 104 E HN 0.452 nan 8.360 nan 0.000 0.449 105 K N 3.291 123.619 120.400 -0.120 0.000 2.106 105 K HA 0.388 4.708 4.320 0.000 0.000 0.246 105 K C -0.087 176.340 176.600 -0.288 0.000 0.987 105 K CA -0.868 55.297 56.287 -0.205 0.000 0.904 105 K CB 0.896 33.254 32.500 -0.237 0.000 1.071 105 K HN 0.463 nan 8.250 nan 0.000 0.453 106 I N 2.239 122.597 120.570 -0.354 0.000 2.315 106 I HA 0.162 4.332 4.170 0.000 0.000 0.291 106 I C -0.072 175.803 176.117 -0.403 0.000 1.006 106 I CA -0.784 60.209 61.300 -0.512 0.000 1.265 106 I CB 1.107 38.817 38.000 -0.483 0.000 1.387 106 I HN 0.108 nan 8.210 nan 0.000 0.475 107 V N 7.391 127.004 119.914 -0.502 0.000 2.427 107 V HA 0.307 4.427 4.120 0.000 0.000 0.286 107 V C 0.275 176.088 176.094 -0.467 0.000 1.034 107 V CA -0.824 61.117 62.300 -0.598 0.000 0.893 107 V CB 1.957 33.097 31.823 -1.139 0.000 0.982 107 V HN 0.383 nan 8.190 nan 0.000 0.452 108 V N 4.952 124.664 119.914 -0.337 0.000 2.455 108 V HA 0.189 4.309 4.120 0.000 0.000 0.273 108 V C 1.316 177.261 176.094 -0.248 0.000 1.045 108 V CA 0.609 62.780 62.300 -0.215 0.000 0.976 108 V CB 0.970 32.721 31.823 -0.121 0.000 0.993 108 V HN 1.124 nan 8.190 nan 0.000 0.475 109 T N 0.208 114.641 114.554 -0.201 0.000 3.000 109 T HA 0.115 4.465 4.350 0.000 0.000 0.248 109 T C 0.875 175.466 174.700 -0.181 0.000 1.034 109 T CA 0.027 62.025 62.100 -0.171 0.000 1.060 109 T CB 0.220 69.031 68.868 -0.096 0.000 0.983 109 T HN 0.452 nan 8.240 nan 0.000 0.482 110 S N 1.080 116.692 115.700 -0.147 0.000 2.592 110 S HA 0.270 4.740 4.470 0.000 0.000 0.271 110 S C 0.915 175.366 174.600 -0.248 0.000 1.326 110 S CA -0.660 57.434 58.200 -0.175 0.000 1.024 110 S CB 0.584 63.754 63.200 -0.050 0.000 0.921 110 S HN 0.334 nan 8.310 nan 0.000 0.527 111 H N 0.847 119.773 119.070 -0.241 0.000 2.319 111 H HA -0.033 4.523 4.556 0.000 0.000 0.299 111 H C -0.374 174.632 175.328 -0.536 0.000 1.092 111 H CA 1.545 57.284 56.048 -0.516 0.000 1.302 111 H CB 0.003 29.224 29.762 -0.901 0.000 1.373 111 H HN 0.513 nan 8.280 nan 0.000 0.497 112 Y N -1.412 118.951 120.300 0.106 0.000 2.545 112 Y HA 0.581 5.132 4.550 0.000 0.000 0.348 112 Y C 0.769 176.668 175.900 -0.003 0.000 1.002 112 Y CA -0.653 57.456 58.100 0.016 0.000 1.039 112 Y CB 2.222 40.695 38.460 0.021 0.000 1.271 112 Y HN 0.239 nan 8.280 nan 0.000 0.467 113 G N 0.362 109.197 108.800 0.058 0.000 2.340 113 G HA2 0.558 4.518 3.960 0.000 0.000 0.299 113 G HA3 0.558 4.518 3.960 0.000 0.000 0.299 113 G C -2.332 172.409 174.900 -0.265 0.000 1.291 113 G CA -0.838 44.289 45.100 0.045 0.000 0.841 113 G HN 0.288 nan 8.290 nan 0.000 0.500 114 F N -0.203 119.784 119.950 0.062 0.000 2.629 114 F HA 0.747 5.274 4.527 0.000 0.000 0.316 114 F C 0.605 176.278 175.800 -0.211 0.000 1.081 114 F CA -0.306 57.621 58.000 -0.121 0.000 0.954 114 F CB 2.713 41.538 39.000 -0.292 0.000 1.337 114 F HN 0.636 nan 8.300 nan 0.000 0.474 115 T N -1.719 112.797 114.554 -0.064 0.000 2.918 115 T HA 0.752 5.102 4.350 0.000 0.000 0.286 115 T C -1.352 173.176 174.700 -0.286 0.000 1.026 115 T CA -0.585 61.509 62.100 -0.010 0.000 1.031 115 T CB 1.415 70.416 68.868 0.222 0.000 1.046 115 T HN 0.385 nan 8.240 nan 0.000 0.479 116 Y N -0.322 120.128 120.300 0.251 0.000 2.602 116 Y HA 0.459 5.009 4.550 0.000 0.000 0.342 116 Y C 1.552 177.552 175.900 0.168 0.000 1.029 116 Y CA -1.208 56.982 58.100 0.150 0.000 1.080 116 Y CB 1.752 40.235 38.460 0.038 0.000 1.284 116 Y HN 0.722 nan 8.280 nan 0.000 0.485 117 E N 0.711 121.067 120.200 0.261 0.000 2.208 117 E HA -0.025 4.325 4.350 0.000 0.000 0.193 117 E C -0.391 176.357 176.600 0.246 0.000 0.988 117 E CA 0.959 57.484 56.400 0.208 0.000 0.828 117 E CB 0.300 30.068 29.700 0.113 0.000 0.763 117 E HN 0.435 nan 8.360 nan 0.000 0.478 118 K N 0.377 120.817 120.400 0.066 0.000 2.395 118 K HA 0.261 4.581 4.320 0.000 0.000 0.247 118 K C -2.646 173.491 176.600 -0.772 0.000 0.973 118 K CA -2.169 53.929 56.287 -0.315 0.000 0.828 118 K CB 1.951 34.299 32.500 -0.253 0.000 1.272 118 K HN -0.238 nan 8.250 nan 0.000 0.439 119 P HA 0.057 nan 4.420 nan 0.000 0.230 119 P C -1.349 175.191 177.300 -1.266 0.000 1.791 119 P CA 0.392 62.569 63.100 -1.538 0.000 1.020 119 P CB -0.083 31.000 31.700 -1.027 0.000 1.977 120 D N 1.844 121.547 120.400 -1.161 0.000 2.861 120 D HA 0.032 4.672 4.640 0.000 0.000 0.216 120 D C 0.228 176.115 176.300 -0.688 0.000 1.323 120 D CA -0.297 53.345 54.000 -0.596 0.000 0.917 120 D CB 1.358 41.948 40.800 -0.350 0.000 1.582 120 D HN -0.008 nan 8.370 nan 0.000 0.576 121 D N 1.429 121.543 120.400 -0.477 0.000 2.363 121 D HA -0.042 4.598 4.640 0.000 0.000 0.226 121 D C 0.326 176.326 176.300 -0.500 0.000 1.020 121 D CA 0.312 53.777 54.000 -0.892 0.000 0.892 121 D CB 0.322 40.969 40.800 -0.255 0.000 0.900 121 D HN 0.202 nan 8.370 nan 0.000 0.531 122 D N -0.139 120.094 120.400 -0.278 0.000 2.369 122 D HA 0.018 4.658 4.640 0.000 0.000 0.211 122 D C 0.517 176.770 176.300 -0.079 0.000 1.077 122 D CA 0.134 54.063 54.000 -0.118 0.000 0.842 122 D CB 0.477 41.232 40.800 -0.074 0.000 0.947 122 D HN 0.278 nan 8.370 nan 0.000 0.509 123 S N -0.015 115.622 115.700 -0.106 0.000 2.669 123 S HA 0.260 4.730 4.470 0.000 0.000 0.270 123 S C 0.279 174.961 174.600 0.136 0.000 1.225 123 S CA -0.766 57.430 58.200 -0.008 0.000 0.991 123 S CB 1.976 65.145 63.200 -0.052 0.000 0.987 123 S HN -0.108 nan 8.310 nan 0.000 0.552 124 Q N 1.771 121.628 119.800 0.095 0.000 2.286 124 Q HA 0.183 4.523 4.340 0.000 0.000 0.290 124 Q C 0.261 176.340 176.000 0.131 0.000 1.049 124 Q CA 0.398 56.253 55.803 0.087 0.000 0.923 124 Q CB -0.080 28.684 28.738 0.044 0.000 1.183 124 Q HN 0.831 nan 8.270 nan 0.000 0.383 125 T N 0.237 114.827 114.554 0.059 0.000 2.860 125 T HA 0.278 4.628 4.350 0.000 0.000 0.299 125 T C 0.811 175.518 174.700 0.011 0.000 1.045 125 T CA -0.459 61.622 62.100 -0.031 0.000 1.071 125 T CB 0.997 69.802 68.868 -0.105 0.000 0.985 125 T HN 0.403 nan 8.240 nan 0.000 0.537 126 V N 0.680 120.600 119.914 0.011 0.000 2.806 126 V HA 0.292 4.412 4.120 0.000 0.000 0.239 126 V C 1.087 177.179 176.094 -0.003 0.000 1.113 126 V CA 1.113 63.400 62.300 -0.021 0.000 1.137 126 V CB 0.193 31.993 31.823 -0.038 0.000 0.865 126 V HN 1.252 nan 8.190 nan 0.000 0.482 127 S N -0.293 115.471 115.700 0.106 0.000 2.636 127 S HA 0.322 4.792 4.470 0.000 0.000 0.268 127 S C -1.878 172.810 174.600 0.145 0.000 1.159 127 S CA -0.690 57.598 58.200 0.146 0.000 0.815 127 S CB 1.700 64.999 63.200 0.165 0.000 1.130 127 S HN 0.395 nan 8.310 nan 0.000 0.471 128 D N 0.370 120.760 120.400 -0.017 0.000 2.383 128 D HA 0.542 5.183 4.640 0.000 0.000 0.248 128 D C 0.534 176.745 176.300 -0.149 0.000 1.170 128 D CA -0.338 53.426 54.000 -0.393 0.000 0.977 128 D CB 1.167 41.688 40.800 -0.466 0.000 1.120 128 D HN 1.213 nan 8.370 nan 0.000 0.481 129 V N -2.910 116.899 119.914 -0.175 0.000 3.078 129 V HA 0.773 4.893 4.120 0.000 0.000 0.311 129 V C -0.137 175.945 176.094 -0.019 0.000 1.138 129 V CA -0.942 61.326 62.300 -0.053 0.000 1.007 129 V CB 1.307 33.114 31.823 -0.027 0.000 1.045 129 V HN 0.772 nan 8.190 nan 0.000 0.432 130 V N -0.823 119.101 119.914 0.016 0.000 3.102 130 V HA 1.024 5.144 4.120 0.000 0.000 0.312 130 V C 0.523 176.620 176.094 0.005 0.000 1.135 130 V CA -0.592 61.739 62.300 0.052 0.000 1.022 130 V CB 1.324 33.209 31.823 0.104 0.000 1.056 130 V HN 2.215 nan 8.190 nan 0.000 0.436 131 A N 1.061 123.869 122.820 -0.020 0.000 2.565 131 A HA 0.523 4.843 4.320 0.000 0.000 0.237 131 A C 1.575 179.178 177.584 0.033 0.000 1.053 131 A CA 0.960 52.965 52.037 -0.053 0.000 0.755 131 A CB -0.692 18.246 19.000 -0.103 0.000 0.980 131 A HN 2.897 nan 8.150 nan 0.000 0.506 132 G N 1.857 110.659 108.800 0.004 0.000 2.234 132 G HA2 -0.252 3.709 3.960 0.000 0.000 0.235 132 G HA3 -0.252 3.709 3.960 0.000 0.000 0.235 132 G C 0.261 175.253 174.900 0.154 0.000 0.997 132 G CA 0.245 45.456 45.100 0.185 0.000 0.623 132 G HN 0.947 nan 8.290 nan 0.000 0.514 133 N N 0.952 119.673 118.700 0.034 0.000 2.454 133 N HA 0.408 5.148 4.740 0.000 0.000 0.254 133 N C 0.089 175.570 175.510 -0.049 0.000 1.228 133 N CA 0.354 53.410 53.050 0.009 0.000 0.900 133 N CB 0.234 38.706 38.487 -0.025 0.000 1.089 133 N HN 0.352 nan 8.380 nan 0.000 0.449 134 R N 2.230 122.732 120.500 0.003 0.000 2.538 134 R HA 0.491 4.831 4.340 0.000 0.000 0.292 134 R C -1.077 175.249 176.300 0.044 0.000 1.008 134 R CA -0.645 55.436 56.100 -0.032 0.000 0.896 134 R CB 1.551 31.858 30.300 0.010 0.000 1.187 134 R HN 0.354 nan 8.270 nan 0.000 0.440 135 L N 1.590 122.773 121.223 -0.067 0.000 2.341 135 L HA 0.496 4.836 4.340 0.000 0.000 0.267 135 L C -0.100 176.680 176.870 -0.149 0.000 1.009 135 L CA -1.018 53.800 54.840 -0.037 0.000 0.819 135 L CB 2.258 44.230 42.059 -0.146 0.000 1.323 135 L HN 0.384 nan 8.230 nan 0.000 0.425 136 K N 1.367 121.660 120.400 -0.179 0.000 2.412 136 K HA -0.007 4.313 4.320 0.000 0.000 0.284 136 K C -0.897 175.701 176.600 -0.004 0.000 1.046 136 K CA -0.398 55.734 56.287 -0.257 0.000 0.999 136 K CB 0.523 32.876 32.500 -0.245 0.000 0.941 136 K HN 0.405 nan 8.250 nan 0.000 0.474 137 W N 5.007 126.183 121.300 -0.207 0.000 2.446 137 W HA 0.060 4.720 4.660 0.000 0.000 0.316 137 W C 0.046 176.508 176.519 -0.096 0.000 1.376 137 W CA -0.378 56.878 57.345 -0.149 0.000 1.300 137 W CB 0.554 29.901 29.460 -0.187 0.000 1.351 137 W HN 0.672 nan 8.180 nan 0.000 0.530 138 E N 3.457 123.735 120.200 0.129 0.000 2.526 138 E HA 0.303 4.653 4.350 0.000 0.000 0.208 138 E C 0.843 177.385 176.600 -0.097 0.000 0.997 138 E CA 0.498 56.876 56.400 -0.038 0.000 0.961 138 E CB 0.657 30.358 29.700 0.002 0.000 1.030 138 E HN 0.625 nan 8.360 nan 0.000 0.483 139 G N 0.223 108.960 108.800 -0.105 0.000 2.340 139 G HA2 0.103 4.063 3.960 0.000 0.000 0.282 139 G HA3 0.103 4.063 3.960 0.000 0.000 0.282 139 G C -1.134 173.978 174.900 0.353 0.000 1.312 139 G CA -0.596 44.491 45.100 -0.021 0.000 0.942 139 G HN -0.015 nan 8.290 nan 0.000 0.495 140 S N -0.536 115.351 115.700 0.312 0.000 2.540 140 S HA 0.773 5.243 4.470 0.000 0.000 0.275 140 S C -0.822 173.940 174.600 0.271 0.000 1.123 140 S CA -0.694 57.740 58.200 0.391 0.000 0.907 140 S CB 2.216 65.668 63.200 0.420 0.000 1.081 140 S HN 0.835 nan 8.310 nan 0.000 0.476 141 K N 1.361 121.921 120.400 0.266 0.000 2.619 141 K HA 0.544 4.864 4.320 0.000 0.000 0.251 141 K C 0.474 177.156 176.600 0.137 0.000 0.987 141 K CA 0.279 56.672 56.287 0.177 0.000 0.844 141 K CB 0.794 33.397 32.500 0.173 0.000 1.237 141 K HN 0.956 nan 8.250 nan 0.000 0.447 142 G N 3.357 112.216 108.800 0.099 0.000 2.556 142 G HA2 -0.379 3.581 3.960 0.000 0.000 0.283 142 G HA3 -0.379 3.581 3.960 0.000 0.000 0.283 142 G C 0.179 175.125 174.900 0.077 0.000 1.177 142 G CA 0.481 45.646 45.100 0.109 0.000 0.978 142 G HN 0.961 nan 8.290 nan 0.000 0.554 143 H N 0.101 119.158 119.070 -0.020 0.000 2.568 143 H HA 0.589 5.145 4.556 0.000 0.000 0.302 143 H C -0.174 174.782 175.328 -0.619 0.000 1.065 143 H CA -0.004 55.849 56.048 -0.325 0.000 1.140 143 H CB -0.346 29.198 29.762 -0.364 0.000 1.474 143 H HN 0.285 nan 8.280 nan 0.000 0.545 144 F N 0.666 120.402 119.950 -0.357 0.000 2.579 144 F HA 0.400 4.927 4.527 0.000 0.000 0.324 144 F C -0.684 175.006 175.800 -0.184 0.000 1.058 144 F CA -1.265 56.571 58.000 -0.273 0.000 0.944 144 F CB 1.360 40.312 39.000 -0.079 0.000 1.245 144 F HN -0.112 nan 8.300 nan 0.000 0.477 145 Y N 1.053 121.541 120.300 0.313 0.000 2.341 145 Y HA 0.363 4.913 4.550 0.000 0.000 0.337 145 Y C 0.119 176.186 175.900 0.278 0.000 1.014 145 Y CA -1.286 56.980 58.100 0.277 0.000 1.111 145 Y CB 1.214 39.696 38.460 0.036 0.000 1.194 145 Y HN 0.356 nan 8.280 nan 0.000 0.462 146 K N 3.472 124.100 120.400 0.380 0.000 2.322 146 K HA 0.542 4.862 4.320 0.000 0.000 0.283 146 K C -0.877 175.786 176.600 0.105 0.000 1.042 146 K CA -0.327 55.938 56.287 -0.037 0.000 0.958 146 K CB 0.393 32.829 32.500 -0.106 0.000 0.984 146 K HN 0.619 nan 8.250 nan 0.000 0.473 147 V N -0.051 119.863 119.914 0.000 0.000 3.102 147 V HA 0.717 4.837 4.120 0.000 0.000 0.312 147 V C -0.768 175.376 176.094 0.082 0.000 1.135 147 V CA -0.955 61.389 62.300 0.073 0.000 1.022 147 V CB 1.679 33.538 31.823 0.059 0.000 1.056 147 V HN 0.828 nan 8.190 nan 0.000 0.436 148 S N 0.644 116.418 115.700 0.124 0.000 2.549 148 S HA 0.805 5.275 4.470 0.000 0.000 0.280 148 S C -1.354 173.430 174.600 0.306 0.000 1.109 148 S CA -0.625 57.711 58.200 0.226 0.000 0.905 148 S CB 1.644 64.951 63.200 0.178 0.000 1.081 148 S HN 0.716 nan 8.310 nan 0.000 0.477 149 Y N 1.656 122.055 120.300 0.166 0.000 2.326 149 Y HA 0.412 4.962 4.550 0.000 0.000 0.324 149 Y C -1.538 174.389 175.900 0.045 0.000 1.291 149 Y CA -1.821 56.362 58.100 0.139 0.000 1.348 149 Y CB 0.526 39.010 38.460 0.040 0.000 1.294 149 Y HN 0.468 nan 8.280 nan 0.000 0.525 150 P HA -0.152 nan 4.420 nan 0.000 0.218 150 P C 0.737 177.936 177.300 -0.169 0.000 1.149 150 P CA 1.895 64.704 63.100 -0.486 0.000 0.817 150 P CB 0.191 31.439 31.700 -0.752 0.000 0.785 151 D N -2.041 118.282 120.400 -0.128 0.000 2.347 151 D HA -0.024 4.616 4.640 0.000 0.000 0.215 151 D C 1.424 177.669 176.300 -0.091 0.000 0.976 151 D CA 1.245 55.122 54.000 -0.205 0.000 0.884 151 D CB -0.288 40.214 40.800 -0.497 0.000 0.915 151 D HN 0.266 nan 8.370 nan 0.000 0.526 152 G N 0.883 109.685 108.800 0.004 0.000 2.284 152 G HA2 -0.238 3.722 3.960 0.000 0.000 0.201 152 G HA3 -0.238 3.722 3.960 0.000 0.000 0.201 152 G C 0.353 175.278 174.900 0.041 0.000 0.998 152 G CA -0.336 44.784 45.100 0.032 0.000 0.651 152 G HN 0.301 nan 8.290 nan 0.000 0.489 153 R N 0.863 121.364 120.500 0.002 0.000 2.640 153 R HA 0.356 4.697 4.340 0.000 0.000 0.270 153 R C 0.028 176.391 176.300 0.105 0.000 1.024 153 R CA 0.450 56.521 56.100 -0.048 0.000 1.085 153 R CB 0.266 30.367 30.300 -0.332 0.000 0.963 153 R HN 0.231 nan 8.270 nan 0.000 0.426 154 Q N 0.846 120.683 119.800 0.063 0.000 2.274 154 Q HA 0.670 5.010 4.340 0.000 0.000 0.260 154 Q C -0.784 175.262 176.000 0.078 0.000 0.974 154 Q CA -0.534 55.315 55.803 0.076 0.000 0.876 154 Q CB 2.380 31.129 28.738 0.019 0.000 1.297 154 Q HN 0.732 nan 8.270 nan 0.000 0.446 155 A N 1.637 124.493 122.820 0.060 0.000 2.568 155 A HA 0.780 5.100 4.320 0.000 0.000 0.291 155 A C -1.944 175.582 177.584 -0.098 0.000 1.159 155 A CA -0.592 51.508 52.037 0.104 0.000 0.679 155 A CB 1.213 20.395 19.000 0.304 0.000 1.285 155 A HN 0.548 nan 8.150 nan 0.000 0.428 156 Y N -0.663 119.760 120.300 0.206 0.000 2.409 156 Y HA 0.718 5.268 4.550 0.000 0.000 0.343 156 Y C -0.197 175.942 175.900 0.400 0.000 0.973 156 Y CA -0.410 57.831 58.100 0.236 0.000 1.064 156 Y CB 2.154 40.620 38.460 0.011 0.000 1.207 156 Y HN 0.682 nan 8.280 nan 0.000 0.452 157 I N 1.663 122.588 120.570 0.592 0.000 2.582 157 I HA 0.391 4.561 4.170 0.000 0.000 0.292 157 I C -0.434 175.914 176.117 0.385 0.000 1.066 157 I CA -0.565 61.039 61.300 0.506 0.000 1.053 157 I CB 1.599 39.767 38.000 0.280 0.000 1.241 157 I HN 0.598 nan 8.210 nan 0.000 0.421 158 S N 5.569 121.382 115.700 0.188 0.000 2.549 158 S HA 0.082 4.552 4.470 0.000 0.000 0.286 158 S C 1.433 175.869 174.600 -0.274 0.000 1.314 158 S CA -0.187 57.793 58.200 -0.367 0.000 1.062 158 S CB 0.485 63.601 63.200 -0.139 0.000 0.865 158 S HN 0.778 nan 8.310 nan 0.000 0.498 159 R N 3.846 124.003 120.500 -0.573 0.000 2.285 159 R HA -0.030 4.310 4.340 0.000 0.000 0.213 159 R C 0.797 176.938 176.300 -0.266 0.000 1.068 159 R CA 1.197 57.030 56.100 -0.446 0.000 1.004 159 R CB -0.459 29.449 30.300 -0.653 0.000 0.873 159 R HN 0.702 nan 8.270 nan 0.000 0.467 160 H N 1.258 120.285 119.070 -0.070 0.000 2.502 160 H HA 0.050 4.607 4.556 0.000 0.000 0.283 160 H C 1.858 177.183 175.328 -0.005 0.000 1.015 160 H CA 1.353 57.382 56.048 -0.033 0.000 1.298 160 H CB 0.283 30.024 29.762 -0.035 0.000 1.411 160 H HN 0.520 nan 8.280 nan 0.000 0.556 161 I N -1.572 119.051 120.570 0.089 0.000 4.154 161 I HA 0.279 4.450 4.170 0.000 0.000 0.334 161 I C 0.010 176.131 176.117 0.006 0.000 1.371 161 I CA -0.333 61.002 61.300 0.059 0.000 1.110 161 I CB 0.680 38.737 38.000 0.094 0.000 1.085 161 I HN -0.004 nan 8.210 nan 0.000 0.398 162 S N 0.884 116.593 115.700 0.015 0.000 2.625 162 S HA 0.728 5.199 4.470 0.000 0.000 0.271 162 S C -1.029 173.568 174.600 -0.004 0.000 1.161 162 S CA -0.633 57.546 58.200 -0.034 0.000 0.820 162 S CB 2.030 65.225 63.200 -0.007 0.000 1.137 162 S HN 0.509 nan 8.310 nan 0.000 0.470 163 Q N -1.155 118.529 119.800 -0.192 0.000 2.472 163 Q HA 0.614 4.955 4.340 0.000 0.000 0.281 163 Q C -3.424 172.236 176.000 -0.567 0.000 0.997 163 Q CA -2.296 53.347 55.803 -0.266 0.000 0.828 163 Q CB 1.325 30.018 28.738 -0.075 0.000 1.443 163 Q HN 0.358 nan 8.270 nan 0.000 0.390 164 P HA -0.077 nan 4.420 nan 0.000 0.265 164 P C 0.136 177.239 177.300 -0.329 0.000 1.193 164 P CA 0.269 62.865 63.100 -0.839 0.000 0.765 164 P CB 0.668 31.783 31.700 -0.975 0.000 0.823 165 E N 2.504 122.556 120.200 -0.247 0.000 2.086 165 E HA -0.273 4.077 4.350 0.000 0.000 0.200 165 E C 1.607 178.273 176.600 0.109 0.000 1.012 165 E CA 2.253 58.634 56.400 -0.032 0.000 0.812 165 E CB -0.124 29.542 29.700 -0.057 0.000 0.743 165 E HN 0.551 nan 8.360 nan 0.000 0.453 166 S N 0.472 116.200 115.700 0.047 0.000 2.356 166 S HA -0.197 4.273 4.470 0.000 0.000 0.223 166 S C 2.019 176.646 174.600 0.044 0.000 1.032 166 S CA 1.347 59.581 58.200 0.056 0.000 1.005 166 S CB -0.327 62.914 63.200 0.068 0.000 0.867 166 S HN 0.177 nan 8.310 nan 0.000 0.449 167 K N -0.231 120.187 120.400 0.029 0.000 2.057 167 K HA -0.138 4.182 4.320 0.000 0.000 0.207 167 K C 1.981 178.611 176.600 0.050 0.000 1.049 167 K CA 1.408 57.708 56.287 0.022 0.000 0.931 167 K CB -0.325 32.170 32.500 -0.007 0.000 0.714 167 K HN 0.627 nan 8.250 nan 0.000 0.440 168 W N 1.816 123.036 121.300 -0.133 0.000 2.378 168 W HA -0.135 4.526 4.660 0.000 0.000 0.313 168 W C 1.946 178.395 176.519 -0.116 0.000 1.197 168 W CA 1.501 58.763 57.345 -0.138 0.000 1.304 168 W CB -0.137 29.217 29.460 -0.176 0.000 1.148 168 W HN -0.057 nan 8.180 nan 0.000 0.494 169 R N 0.005 120.451 120.500 -0.089 0.000 2.091 169 R HA -0.138 4.202 4.340 0.000 0.000 0.238 169 R C 2.390 178.548 176.300 -0.237 0.000 1.136 169 R CA 1.687 57.617 56.100 -0.283 0.000 0.959 169 R CB -0.985 29.272 30.300 -0.072 0.000 0.856 169 R HN 0.260 nan 8.270 nan 0.000 0.437 170 A N 0.755 123.499 122.820 -0.127 0.000 1.969 170 A HA -0.129 4.191 4.320 0.000 0.000 0.218 170 A C 2.036 179.547 177.584 -0.123 0.000 1.169 170 A CA 1.730 53.708 52.037 -0.098 0.000 0.635 170 A CB -0.243 18.728 19.000 -0.048 0.000 0.810 170 A HN 0.419 nan 8.150 nan 0.000 0.445 171 S N -1.190 114.418 115.700 -0.155 0.000 2.556 171 S HA 0.342 4.812 4.470 0.000 0.000 0.216 171 S C 0.463 174.937 174.600 -0.211 0.000 0.970 171 S CA -0.450 57.663 58.200 -0.144 0.000 0.912 171 S CB -0.460 62.680 63.200 -0.100 0.000 0.790 171 S HN 0.350 nan 8.310 nan 0.000 0.504 172 L N 1.944 122.968 121.223 -0.332 0.000 2.485 172 L HA 0.280 4.620 4.340 0.000 0.000 0.275 172 L C 0.041 176.788 176.870 -0.204 0.000 1.207 172 L CA 0.243 54.852 54.840 -0.384 0.000 0.855 172 L CB 0.630 42.335 42.059 -0.591 0.000 1.114 172 L HN 0.224 nan 8.230 nan 0.000 0.485 173 K N 2.613 122.949 120.400 -0.106 0.000 2.259 173 K HA 0.358 4.678 4.320 0.000 0.000 0.252 173 K C -0.494 176.093 176.600 -0.021 0.000 0.936 173 K CA -0.418 55.834 56.287 -0.058 0.000 0.810 173 K CB 1.833 34.310 32.500 -0.038 0.000 1.143 173 K HN 0.440 nan 8.250 nan 0.000 0.427 174 Q N 1.106 120.845 119.800 -0.101 0.000 2.110 174 Q HA 0.066 4.407 4.340 0.000 0.000 0.232 174 Q C -1.072 174.813 176.000 -0.192 0.000 0.810 174 Q CA -0.300 55.416 55.803 -0.144 0.000 1.083 174 Q CB 0.630 29.297 28.738 -0.119 0.000 1.193 174 Q HN 0.653 nan 8.270 nan 0.000 0.471 175 D N -0.925 119.369 120.400 -0.176 0.000 2.383 175 D HA 0.302 4.942 4.640 0.000 0.000 0.248 175 D C 1.028 177.218 176.300 -0.183 0.000 1.170 175 D CA -0.171 53.727 54.000 -0.169 0.000 0.977 175 D CB 0.811 41.538 40.800 -0.122 0.000 1.120 175 D HN -0.030 nan 8.370 nan 0.000 0.481 176 A N 0.407 123.134 122.820 -0.155 0.000 1.892 176 A HA -0.246 4.074 4.320 0.000 0.000 0.218 176 A C 1.939 179.475 177.584 -0.080 0.000 1.188 176 A CA 1.382 53.347 52.037 -0.119 0.000 0.631 176 A CB -0.756 18.198 19.000 -0.077 0.000 0.822 176 A HN 0.611 nan 8.150 nan 0.000 0.447 177 E N 0.397 120.558 120.200 -0.066 0.000 2.085 177 E HA -0.168 4.182 4.350 0.000 0.000 0.194 177 E C 2.519 179.095 176.600 -0.041 0.000 0.994 177 E CA 1.617 57.993 56.400 -0.039 0.000 0.801 177 E CB -0.668 29.009 29.700 -0.039 0.000 0.743 177 E HN 0.800 nan 8.360 nan 0.000 0.453 178 S N 0.537 116.186 115.700 -0.085 0.000 2.368 178 S HA -0.126 4.344 4.470 0.000 0.000 0.224 178 S C 2.149 176.643 174.600 -0.176 0.000 1.029 178 S CA 0.830 58.981 58.200 -0.080 0.000 0.988 178 S CB -0.410 62.736 63.200 -0.090 0.000 0.838 178 S HN 0.079 nan 8.310 nan 0.000 0.462 179 I N 1.729 122.104 120.570 -0.324 0.000 2.315 179 I HA -0.020 4.150 4.170 0.000 0.000 0.248 179 I C 2.329 178.445 176.117 -0.001 0.000 1.117 179 I CA 1.008 62.149 61.300 -0.265 0.000 1.404 179 I CB -0.349 37.526 38.000 -0.208 0.000 1.071 179 I HN 0.312 nan 8.210 nan 0.000 0.419 180 I N -0.078 120.514 120.570 0.037 0.000 2.252 180 I HA -0.302 3.868 4.170 0.000 0.000 0.245 180 I C 2.520 178.789 176.117 0.253 0.000 1.102 180 I CA 1.203 62.588 61.300 0.142 0.000 1.385 180 I CB -0.388 37.699 38.000 0.145 0.000 1.064 180 I HN 0.162 nan 8.210 nan 0.000 0.414 181 K N 0.504 121.002 120.400 0.163 0.000 2.032 181 K HA -0.206 4.115 4.320 0.000 0.000 0.209 181 K C 2.073 178.795 176.600 0.203 0.000 1.048 181 K CA 2.092 58.469 56.287 0.150 0.000 0.927 181 K CB -0.098 32.448 32.500 0.077 0.000 0.712 181 K HN 0.260 nan 8.250 nan 0.000 0.441 182 T N 0.621 115.306 114.554 0.219 0.000 2.708 182 T HA -0.115 4.235 4.350 0.000 0.000 0.266 182 T C 1.838 176.668 174.700 0.217 0.000 1.037 182 T CA 1.290 63.536 62.100 0.242 0.000 1.146 182 T CB -0.282 68.801 68.868 0.358 0.000 0.865 182 T HN 0.401 nan 8.240 nan 0.000 0.435 183 A N 0.381 123.306 122.820 0.174 0.000 1.940 183 A HA -0.121 4.199 4.320 0.000 0.000 0.219 183 A C 2.024 179.638 177.584 0.050 0.000 1.176 183 A CA 1.456 53.546 52.037 0.088 0.000 0.631 183 A CB -1.091 17.925 19.000 0.026 0.000 0.814 183 A HN 0.587 nan 8.150 nan 0.000 0.446 184 Y N 1.347 121.677 120.300 0.049 0.000 2.333 184 Y HA -0.100 4.450 4.550 0.000 0.000 0.290 184 Y C 2.173 178.102 175.900 0.048 0.000 1.144 184 Y CA 1.249 59.369 58.100 0.033 0.000 1.228 184 Y CB -0.545 37.928 38.460 0.023 0.000 0.985 184 Y HN 0.477 nan 8.280 nan 0.000 0.542 188 G N 4.888 113.694 108.800 0.009 0.000 2.225 188 G HA2 -0.242 3.718 3.960 0.000 0.000 0.254 188 G HA3 -0.242 3.718 3.960 0.000 0.000 0.254 188 G C 0.293 175.206 174.900 0.022 0.000 0.988 188 G CA 0.015 45.126 45.100 0.019 0.000 0.625 188 G HN 0.513 nan 8.290 nan 0.000 0.527 189 I N 3.080 123.657 120.570 0.011 0.000 2.752 189 I HA 0.181 4.351 4.170 0.000 0.000 0.287 189 I C -1.470 174.670 176.117 0.037 0.000 1.188 189 I CA -1.513 59.800 61.300 0.021 0.000 1.427 189 I CB 0.729 38.720 38.000 -0.015 0.000 1.365 189 I HN -0.034 nan 8.210 nan 0.000 0.585 190 P HA -0.026 nan 4.420 nan 0.000 0.272 190 P C -1.029 176.331 177.300 0.099 0.000 1.223 190 P CA -0.066 63.080 63.100 0.076 0.000 0.784 190 P CB 0.308 32.046 31.700 0.064 0.000 0.923 191 Y N 3.470 123.785 120.300 0.025 0.000 2.359 191 Y HA 0.420 4.971 4.550 0.000 0.000 0.330 191 Y C -0.641 175.296 175.900 0.062 0.000 1.143 191 Y CA -0.145 57.979 58.100 0.041 0.000 1.318 191 Y CB 0.342 38.833 38.460 0.051 0.000 1.234 191 Y HN 0.230 nan 8.280 nan 0.000 0.522 192 L N 7.762 128.766 121.223 -0.364 0.000 2.476 192 L HA 0.278 4.618 4.340 0.000 0.000 0.269 192 L C -1.455 175.221 176.870 -0.323 0.000 0.965 192 L CA -0.882 53.873 54.840 -0.142 0.000 0.845 192 L CB 0.937 42.961 42.059 -0.058 0.000 1.259 192 L HN 0.824 nan 8.230 nan 0.000 0.403 193 W N 7.330 128.546 121.300 -0.140 0.000 2.443 193 W HA 0.282 4.942 4.660 0.000 0.000 0.335 193 W C 0.893 177.375 176.519 -0.063 0.000 1.382 193 W CA 1.126 58.449 57.345 -0.037 0.000 1.305 193 W CB 0.639 30.185 29.460 0.143 0.000 1.283 193 W HN 1.109 nan 8.180 nan 0.000 0.567 194 A N 3.940 126.323 122.820 -0.729 0.000 3.172 194 A HA -0.210 4.110 4.320 0.000 0.000 0.263 194 A C 0.801 178.209 177.584 -0.293 0.000 1.215 194 A CA 1.232 52.959 52.037 -0.517 0.000 1.065 194 A CB -2.132 16.676 19.000 -0.321 0.000 1.148 194 A HN 1.384 nan 8.150 nan 0.000 0.904 195 G N -0.599 108.036 108.800 -0.275 0.000 2.313 195 G HA2 0.457 4.417 3.960 0.000 0.000 0.250 195 G HA3 0.457 4.417 3.960 0.000 0.000 0.250 195 G C 0.414 175.200 174.900 -0.189 0.000 1.281 195 G CA 0.892 45.877 45.100 -0.191 0.000 0.917 195 G HN 0.934 nan 8.290 nan 0.000 0.501 196 T N 0.148 114.621 114.554 -0.135 0.000 3.487 196 T HA 0.456 4.806 4.350 0.000 0.000 0.287 196 T C 0.396 175.050 174.700 -0.078 0.000 1.004 196 T CA 0.102 62.124 62.100 -0.130 0.000 0.977 196 T CB -0.044 68.722 68.868 -0.170 0.000 1.180 196 T HN 0.943 nan 8.240 nan 0.000 0.490 197 S N -0.971 114.706 115.700 -0.039 0.000 2.656 197 S HA 0.508 4.978 4.470 0.000 0.000 0.273 197 S C 0.787 175.414 174.600 0.045 0.000 1.168 197 S CA -0.561 57.647 58.200 0.013 0.000 0.817 197 S CB 1.239 64.451 63.200 0.020 0.000 1.146 197 S HN -0.112 nan 8.310 nan 0.000 0.475 198 S N 0.771 116.526 115.700 0.092 0.000 2.440 198 S HA -0.070 4.400 4.470 0.000 0.000 0.238 198 S C 1.528 176.258 174.600 0.215 0.000 1.010 198 S CA 1.311 59.560 58.200 0.082 0.000 0.972 198 S CB -0.478 62.750 63.200 0.047 0.000 0.774 198 S HN 0.674 nan 8.310 nan 0.000 0.501 199 K N 0.534 121.076 120.400 0.237 0.000 2.097 199 K HA 0.061 4.381 4.320 0.000 0.000 0.206 199 K C 0.997 177.644 176.600 0.079 0.000 1.049 199 K CA 0.899 57.290 56.287 0.175 0.000 0.933 199 K CB -0.013 32.533 32.500 0.077 0.000 0.717 199 K HN 0.393 nan 8.250 nan 0.000 0.442 200 G N 0.090 108.911 108.800 0.035 0.000 2.498 200 G HA2 0.388 4.348 3.960 0.000 0.000 0.301 200 G HA3 0.388 4.348 3.960 0.000 0.000 0.301 200 G C -1.516 173.339 174.900 -0.075 0.000 1.577 200 G CA -0.714 44.379 45.100 -0.012 0.000 0.868 200 G HN 0.018 nan 8.290 nan 0.000 0.599 201 V N -0.986 118.849 119.914 -0.132 0.000 3.007 201 V HA 0.930 5.050 4.120 0.000 0.000 0.311 201 V C -0.544 175.291 176.094 -0.432 0.000 1.120 201 V CA -0.971 61.204 62.300 -0.209 0.000 0.980 201 V CB 2.005 33.755 31.823 -0.121 0.000 1.033 201 V HN 0.984 nan 8.190 nan 0.000 0.429 205 G N 2.515 111.224 108.800 -0.152 0.000 2.408 205 G HA2 0.026 3.986 3.960 0.000 0.000 0.217 205 G HA3 0.026 3.986 3.960 0.000 0.000 0.217 205 G C 1.285 176.128 174.900 -0.095 0.000 1.150 205 G CA 1.131 46.137 45.100 -0.158 0.000 0.776 205 G HN 0.483 nan 8.290 nan 0.000 0.542 206 L N 0.918 122.095 121.223 -0.076 0.000 2.017 206 L HA -0.006 4.334 4.340 0.000 0.000 0.208 206 L C 2.845 179.713 176.870 -0.004 0.000 1.073 206 L CA 1.542 56.362 54.840 -0.033 0.000 0.745 206 L CB -0.580 41.464 42.059 -0.025 0.000 0.894 206 L HN 0.061 nan 8.230 nan 0.000 0.432 207 V N 0.194 120.093 119.914 -0.025 0.000 2.287 207 V HA -0.256 3.864 4.120 0.000 0.000 0.248 207 V C 2.861 178.967 176.094 0.020 0.000 1.053 207 V CA 1.891 64.182 62.300 -0.016 0.000 1.027 207 V CB -0.860 30.909 31.823 -0.091 0.000 0.646 207 V HN 0.450 nan 8.190 nan 0.000 0.447 208 R N -0.056 120.441 120.500 -0.006 0.000 2.096 208 R HA -0.099 4.241 4.340 0.000 0.000 0.235 208 R C 2.355 178.715 176.300 0.099 0.000 1.127 208 R CA 1.822 57.939 56.100 0.029 0.000 0.968 208 R CB -1.207 29.068 30.300 -0.042 0.000 0.861 208 R HN 0.535 nan 8.270 nan 0.000 0.440 209 T N 1.130 115.728 114.554 0.075 0.000 2.737 209 T HA -0.070 4.280 4.350 0.000 0.000 0.265 209 T C 2.092 176.909 174.700 0.195 0.000 1.038 209 T CA 1.295 63.470 62.100 0.124 0.000 1.144 209 T CB -0.242 68.668 68.868 0.070 0.000 0.866 209 T HN -0.045 nan 8.240 nan 0.000 0.434 210 V N 1.584 121.602 119.914 0.174 0.000 2.287 210 V HA -0.135 3.985 4.120 0.000 0.000 0.248 210 V C 2.510 178.785 176.094 0.301 0.000 1.053 210 V CA 1.571 64.005 62.300 0.222 0.000 1.027 210 V CB -0.647 31.277 31.823 0.169 0.000 0.646 210 V HN 0.430 nan 8.190 nan 0.000 0.447 211 L N -1.930 119.448 121.223 0.259 0.000 2.083 211 L HA -0.082 4.258 4.340 0.000 0.000 0.209 211 L C 1.512 178.565 176.870 0.305 0.000 1.083 211 L CA 0.793 55.802 54.840 0.283 0.000 0.752 211 L CB -0.369 41.839 42.059 0.247 0.000 0.899 211 L HN 0.281 nan 8.230 nan 0.000 0.433 215 D N 0.784 121.159 120.400 -0.043 0.000 3.079 215 D HA -0.157 4.483 4.640 0.000 0.000 0.214 215 D C -0.230 176.037 176.300 -0.056 0.000 1.145 215 D CA 0.848 54.780 54.000 -0.114 0.000 0.958 215 D CB -1.090 39.621 40.800 -0.148 0.000 1.117 215 D HN 0.522 nan 8.370 nan 0.000 0.416 216 I N 0.654 121.261 120.570 0.063 0.000 2.437 216 I HA 0.413 4.583 4.170 0.000 0.000 0.298 216 I C 0.582 176.847 176.117 0.246 0.000 0.984 216 I CA -0.786 60.598 61.300 0.139 0.000 1.214 216 I CB 1.472 39.568 38.000 0.161 0.000 1.365 216 I HN -0.093 nan 8.210 nan 0.000 0.469 217 I N 6.787 127.485 120.570 0.214 0.000 2.436 217 I HA 0.487 4.657 4.170 0.000 0.000 0.289 217 I C -0.302 175.902 176.117 0.145 0.000 1.010 217 I CA -0.504 60.918 61.300 0.203 0.000 1.098 217 I CB 1.610 39.731 38.000 0.202 0.000 1.266 217 I HN 0.500 nan 8.210 nan 0.000 0.434 218 I N 3.940 124.571 120.570 0.103 0.000 3.239 218 I HA 0.756 4.926 4.170 0.000 0.000 0.314 218 I C -2.774 173.369 176.117 0.043 0.000 1.126 218 I CA -2.783 58.558 61.300 0.068 0.000 0.973 218 I CB 1.861 39.868 38.000 0.011 0.000 1.252 218 I HN 0.176 nan 8.210 nan 0.000 0.463 219 P HA 0.146 nan 4.420 nan 0.000 0.269 219 P C -0.274 177.036 177.300 0.017 0.000 1.217 219 P CA -0.146 62.988 63.100 0.057 0.000 0.783 219 P CB 0.602 32.349 31.700 0.079 0.000 0.898 220 R N 1.442 121.948 120.500 0.010 0.000 2.062 220 R HA 0.019 4.359 4.340 0.000 0.000 0.226 220 R C 0.292 176.530 176.300 -0.104 0.000 1.125 220 R CA 1.467 57.488 56.100 -0.132 0.000 0.966 220 R CB -0.664 29.395 30.300 -0.402 0.000 0.861 220 R HN 0.466 nan 8.270 nan 0.000 0.433 221 D N -0.230 120.182 120.400 0.020 0.000 2.345 221 D HA 0.097 4.737 4.640 0.000 0.000 0.247 221 D C 0.564 176.914 176.300 0.084 0.000 1.108 221 D CA 0.659 54.697 54.000 0.064 0.000 0.894 221 D CB 1.688 42.590 40.800 0.170 0.000 1.203 221 D HN 0.333 nan 8.370 nan 0.000 0.430 222 A N 2.252 125.135 122.820 0.106 0.000 1.972 222 A HA -0.163 4.158 4.320 0.000 0.000 0.219 222 A C 2.191 179.885 177.584 0.183 0.000 1.169 222 A CA 1.377 53.534 52.037 0.199 0.000 0.635 222 A CB -0.191 18.940 19.000 0.218 0.000 0.810 222 A HN 0.517 nan 8.150 nan 0.000 0.446 223 S N -0.723 115.069 115.700 0.153 0.000 2.399 223 S HA -0.172 4.299 4.470 0.000 0.000 0.231 223 S C 2.049 176.744 174.600 0.158 0.000 1.022 223 S CA 1.729 60.022 58.200 0.156 0.000 0.983 223 S CB -0.188 63.129 63.200 0.195 0.000 0.803 223 S HN 0.664 nan 8.310 nan 0.000 0.480 224 Q N 0.796 120.676 119.800 0.134 0.000 2.297 224 Q HA 0.173 4.513 4.340 0.000 0.000 0.203 224 Q C 2.125 178.156 176.000 0.052 0.000 0.931 224 Q CA 0.698 56.584 55.803 0.138 0.000 0.885 224 Q CB -0.119 28.699 28.738 0.133 0.000 0.991 224 Q HN 0.535 nan 8.270 nan 0.000 0.498 225 Q N -0.434 119.379 119.800 0.022 0.000 2.170 225 Q HA -0.072 4.269 4.340 0.000 0.000 0.203 225 Q C 1.790 177.674 176.000 -0.193 0.000 0.976 225 Q CA 1.199 57.012 55.803 0.016 0.000 0.858 225 Q CB -0.140 28.694 28.738 0.161 0.000 0.907 225 Q HN 0.383 nan 8.270 nan 0.000 0.433 226 A N -0.087 122.302 122.820 -0.719 0.000 2.121 226 A HA -0.134 4.186 4.320 0.000 0.000 0.218 226 A C 0.595 177.562 177.584 -1.027 0.000 1.154 226 A CA 0.964 52.099 52.037 -1.503 0.000 0.679 226 A CB -0.159 17.880 19.000 -1.601 0.000 0.795 226 A HN 0.395 nan 8.150 nan 0.000 0.458 227 Y N -0.802 119.390 120.300 -0.179 0.000 2.720 227 Y HA 0.379 4.929 4.550 0.000 0.000 0.268 227 Y C 0.207 176.067 175.900 -0.066 0.000 1.142 227 Y CA -0.930 57.096 58.100 -0.124 0.000 1.193 227 Y CB 0.193 38.587 38.460 -0.110 0.000 1.176 227 Y HN 0.141 nan 8.280 nan 0.000 0.542 228 V N -2.394 117.538 119.914 0.029 0.000 2.769 228 V HA 1.047 5.167 4.120 0.000 0.000 0.312 228 V C 0.474 176.626 176.094 0.096 0.000 1.061 228 V CA -0.527 61.812 62.300 0.065 0.000 0.931 228 V CB 1.227 33.102 31.823 0.087 0.000 1.010 228 V HN 0.479 nan 8.190 nan 0.000 0.433 229 G N 1.988 110.839 108.800 0.084 0.000 2.693 229 G HA2 -0.172 3.788 3.960 0.000 0.000 0.226 229 G HA3 -0.172 3.788 3.960 0.000 0.000 0.226 229 G C -0.372 174.507 174.900 -0.035 0.000 1.354 229 G CA 0.297 45.465 45.100 0.114 0.000 0.873 229 G HN 1.499 nan 8.290 nan 0.000 0.562 230 E N 0.105 120.331 120.200 0.043 0.000 2.146 230 E HA 0.416 4.766 4.350 0.000 0.000 0.282 230 E C 0.759 177.398 176.600 0.064 0.000 0.989 230 E CA -0.694 55.709 56.400 0.005 0.000 0.799 230 E CB 0.529 30.280 29.700 0.084 0.000 1.088 230 E HN 0.591 nan 8.360 nan 0.000 0.397 231 R N 4.898 125.394 120.500 -0.007 0.000 2.401 231 R HA 0.185 4.525 4.340 0.000 0.000 0.299 231 R C -0.729 175.574 176.300 0.006 0.000 1.064 231 R CA -0.103 55.983 56.100 -0.023 0.000 1.000 231 R CB 0.289 30.474 30.300 -0.193 0.000 0.973 231 R HN 0.498 nan 8.270 nan 0.000 0.438 232 I N 4.187 124.799 120.570 0.070 0.000 2.362 232 I HA 0.135 4.305 4.170 0.000 0.000 0.289 232 I C -0.225 175.902 176.117 0.018 0.000 0.994 232 I CA -0.479 60.840 61.300 0.033 0.000 1.158 232 I CB 1.836 39.857 38.000 0.035 0.000 1.315 232 I HN 0.412 nan 8.210 nan 0.000 0.451 233 E N 7.258 127.440 120.200 -0.030 0.000 2.070 233 E HA 0.275 4.625 4.350 0.000 0.000 0.282 233 E C -0.087 176.451 176.600 -0.103 0.000 1.104 233 E CA -0.234 56.134 56.400 -0.054 0.000 0.876 233 E CB 0.763 30.424 29.700 -0.065 0.000 1.055 233 E HN 0.470 nan 8.360 nan 0.000 0.401 234 I N 2.326 122.800 120.570 -0.160 0.000 2.668 234 I HA -0.037 4.134 4.170 0.000 0.000 0.285 234 I C 0.923 176.849 176.117 -0.318 0.000 1.168 234 I CA -0.013 61.110 61.300 -0.294 0.000 1.424 234 I CB 0.470 38.191 38.000 -0.466 0.000 1.377 234 I HN 0.370 nan 8.210 nan 0.000 0.560 235 A N 9.623 132.272 122.820 -0.287 0.000 2.407 235 A HA 0.324 4.645 4.320 0.000 0.000 0.248 235 A C -1.145 176.238 177.584 -0.334 0.000 1.082 235 A CA -1.214 50.686 52.037 -0.228 0.000 0.785 235 A CB -0.109 18.814 19.000 -0.128 0.000 1.020 235 A HN 0.609 nan 8.150 nan 0.000 0.489 236 P HA -0.208 nan 4.420 nan 0.000 0.217 236 P C 0.415 177.632 177.300 -0.139 0.000 1.151 236 P CA 1.854 64.827 63.100 -0.213 0.000 0.849 236 P CB -0.074 31.570 31.700 -0.092 0.000 0.787 237 D N -2.314 118.066 120.400 -0.034 0.000 2.340 237 D HA -0.065 4.575 4.640 0.000 0.000 0.220 237 D C 0.508 176.994 176.300 0.310 0.000 1.039 237 D CA -0.464 53.622 54.000 0.144 0.000 0.866 237 D CB -1.012 39.850 40.800 0.103 0.000 0.913 237 D HN 0.122 nan 8.370 nan 0.000 0.523 238 F N -0.037 119.906 119.950 -0.012 0.000 2.871 238 F HA -0.323 4.204 4.527 0.000 0.000 0.326 238 F C 1.859 177.660 175.800 0.000 0.000 0.675 238 F CA 0.738 58.716 58.000 -0.038 0.000 1.188 238 F CB -2.388 36.638 39.000 0.043 0.000 1.567 238 F HN 0.138 nan 8.300 nan 0.000 0.325 239 S N 0.502 116.284 115.700 0.137 0.000 2.440 239 S HA -0.211 4.259 4.470 0.000 0.000 0.238 239 S C 1.582 176.225 174.600 0.071 0.000 1.010 239 S CA 1.340 59.605 58.200 0.109 0.000 0.972 239 S CB -0.387 62.855 63.200 0.071 0.000 0.774 239 S HN 0.684 nan 8.310 nan 0.000 0.501 240 N N 1.057 119.771 118.700 0.023 0.000 2.270 240 N HA 0.086 4.826 4.740 0.000 0.000 0.198 240 N C -0.302 175.207 175.510 -0.002 0.000 1.117 240 N CA -0.114 52.940 53.050 0.006 0.000 0.845 240 N CB -0.081 38.392 38.487 -0.023 0.000 0.980 240 N HN 0.352 nan 8.380 nan 0.000 0.486 241 V N 0.995 120.904 119.914 -0.007 0.000 2.427 241 V HA 0.323 4.444 4.120 0.000 0.000 0.286 241 V C 0.011 176.168 176.094 0.105 0.000 1.034 241 V CA -0.727 61.522 62.300 -0.086 0.000 0.893 241 V CB 1.369 32.938 31.823 -0.424 0.000 0.982 241 V HN 0.130 nan 8.190 nan 0.000 0.452 242 Q N 2.732 122.631 119.800 0.165 0.000 2.297 242 Q HA 0.544 4.885 4.340 0.000 0.000 0.268 242 Q C -0.395 175.827 176.000 0.370 0.000 1.045 242 Q CA -0.992 54.959 55.803 0.247 0.000 0.861 242 Q CB 2.254 31.064 28.738 0.120 0.000 1.344 242 Q HN 0.584 nan 8.270 nan 0.000 0.452 243 R N 0.078 120.731 120.500 0.256 0.000 2.538 243 R HA 0.084 4.424 4.340 0.000 0.000 0.282 243 R C 0.850 177.224 176.300 0.123 0.000 1.009 243 R CA 1.408 57.603 56.100 0.157 0.000 1.063 243 R CB -0.062 30.274 30.300 0.061 0.000 0.945 243 R HN 1.031 nan 8.270 nan 0.000 0.414 244 G N 2.253 111.133 108.800 0.134 0.000 2.217 244 G HA2 -0.242 3.719 3.960 0.000 0.000 0.246 244 G HA3 -0.242 3.719 3.960 0.000 0.000 0.246 244 G C -0.144 174.848 174.900 0.152 0.000 0.990 244 G CA 0.040 45.192 45.100 0.087 0.000 0.627 244 G HN 0.603 nan 8.290 nan 0.000 0.522 245 D N 0.597 121.124 120.400 0.211 0.000 2.382 245 D HA 0.502 5.142 4.640 0.000 0.000 0.240 245 D C 1.148 177.612 176.300 0.272 0.000 1.146 245 D CA 0.031 54.178 54.000 0.244 0.000 0.897 245 D CB 0.722 41.627 40.800 0.175 0.000 1.197 245 D HN 0.337 nan 8.370 nan 0.000 0.432 246 L N 0.675 122.050 121.223 0.254 0.000 2.379 246 L HA 0.442 4.782 4.340 0.000 0.000 0.269 246 L C -0.064 176.689 176.870 -0.195 0.000 1.084 246 L CA -1.012 53.820 54.840 -0.014 0.000 0.802 246 L CB 1.329 43.306 42.059 -0.138 0.000 1.175 246 L HN 0.143 nan 8.230 nan 0.000 0.448 247 V N -0.963 118.680 119.914 -0.451 0.000 2.495 247 V HA 0.565 4.685 4.120 0.000 0.000 0.298 247 V C -0.847 174.587 176.094 -1.100 0.000 1.031 247 V CA -0.669 61.265 62.300 -0.609 0.000 0.871 247 V CB 1.465 33.039 31.823 -0.414 0.000 0.988 247 V HN 0.407 nan 8.190 nan 0.000 0.432 248 F N 3.865 123.215 119.950 -1.001 0.000 2.495 248 F HA 0.860 5.387 4.527 0.000 0.000 0.327 248 F C -0.370 174.781 175.800 -1.082 0.000 1.103 248 F CA -0.652 56.781 58.000 -0.945 0.000 0.949 248 F CB 2.029 40.330 39.000 -1.165 0.000 1.142 248 F HN 0.452 nan 8.300 nan 0.000 0.457 249 F N 0.668 120.566 119.950 -0.086 0.000 2.577 249 F HA 0.899 5.426 4.527 0.000 0.000 0.318 249 F C 0.497 176.320 175.800 0.039 0.000 1.065 249 F CA -0.932 57.046 58.000 -0.036 0.000 0.929 249 F CB 1.976 40.997 39.000 0.035 0.000 1.237 249 F HN 0.663 nan 8.300 nan 0.000 0.468 250 G N 0.756 109.669 108.800 0.189 0.000 2.368 250 G HA2 0.176 4.137 3.960 0.000 0.000 0.269 250 G HA3 0.176 4.137 3.960 0.000 0.000 0.269 250 G C -1.842 173.115 174.900 0.094 0.000 1.291 250 G CA -1.333 43.858 45.100 0.151 0.000 0.903 250 G HN 0.691 nan 8.290 nan 0.000 0.483 251 R N 1.190 121.752 120.500 0.103 0.000 2.248 251 R HA 0.393 4.733 4.340 0.000 0.000 0.328 251 R C 0.352 176.702 176.300 0.083 0.000 1.067 251 R CA -0.390 55.759 56.100 0.083 0.000 0.924 251 R CB 0.439 30.791 30.300 0.087 0.000 1.013 251 R HN 0.512 nan 8.270 nan 0.000 0.454 252 K N 3.004 123.440 120.400 0.061 0.000 2.436 252 K HA 0.071 4.391 4.320 0.000 0.000 0.275 252 K C -0.511 176.121 176.600 0.054 0.000 0.999 252 K CA -0.036 56.286 56.287 0.058 0.000 0.980 252 K CB 0.711 33.231 32.500 0.034 0.000 0.919 252 K HN 0.727 nan 8.250 nan 0.000 0.484 253 A N 3.095 125.947 122.820 0.053 0.000 2.520 253 A HA 0.113 4.433 4.320 0.000 0.000 0.245 253 A C 0.262 177.859 177.584 0.022 0.000 1.072 253 A CA 0.143 52.202 52.037 0.037 0.000 0.761 253 A CB -0.123 18.892 19.000 0.024 0.000 1.004 253 A HN 0.831 nan 8.150 nan 0.000 0.499 254 T N -0.963 113.603 114.554 0.019 0.000 2.938 254 T HA 0.642 4.992 4.350 0.000 0.000 0.285 254 T C 1.178 175.881 174.700 0.006 0.000 1.028 254 T CA -0.112 61.996 62.100 0.013 0.000 1.005 254 T CB 1.482 70.360 68.868 0.017 0.000 1.157 254 T HN 1.115 nan 8.240 nan 0.000 0.550 255 A N -0.289 122.533 122.820 0.003 0.000 1.969 255 A HA -0.011 4.309 4.320 0.000 0.000 0.218 255 A C 1.969 179.552 177.584 -0.001 0.000 1.169 255 A CA 1.462 53.498 52.037 -0.001 0.000 0.635 255 A CB -0.844 18.154 19.000 -0.002 0.000 0.810 255 A HN 0.956 nan 8.150 nan 0.000 0.445 256 D N -1.573 118.830 120.400 0.004 0.000 2.346 256 D HA 0.069 4.709 4.640 0.000 0.000 0.206 256 D C 0.540 176.844 176.300 0.008 0.000 1.001 256 D CA 0.255 54.258 54.000 0.005 0.000 0.871 256 D CB 0.277 41.081 40.800 0.007 0.000 0.943 256 D HN 0.333 nan 8.370 nan 0.000 0.518 257 R N 0.507 121.014 120.500 0.011 0.000 2.564 257 R HA 0.245 4.585 4.340 0.000 0.000 0.284 257 R C -0.722 175.589 176.300 0.019 0.000 1.031 257 R CA -0.662 55.449 56.100 0.017 0.000 0.904 257 R CB 1.906 32.221 30.300 0.025 0.000 1.199 257 R HN -0.252 nan 8.270 nan 0.000 0.443 258 K N 2.108 122.518 120.400 0.018 0.000 2.276 258 K HA 0.012 4.332 4.320 0.000 0.000 0.259 258 K C -0.161 176.470 176.600 0.051 0.000 1.001 258 K CA -0.035 56.265 56.287 0.020 0.000 0.927 258 K CB 0.564 33.065 32.500 0.002 0.000 0.969 258 K HN 0.637 nan 8.250 nan 0.000 0.490 259 E N 0.306 120.550 120.200 0.073 0.000 2.415 259 E HA 0.128 4.478 4.350 0.000 0.000 0.262 259 E C -0.187 176.500 176.600 0.146 0.000 1.038 259 E CA -0.590 55.880 56.400 0.118 0.000 0.921 259 E CB 0.573 30.369 29.700 0.162 0.000 0.950 259 E HN 0.588 nan 8.360 nan 0.000 0.438 260 G N 3.095 111.983 108.800 0.147 0.000 2.417 260 G HA2 0.458 4.418 3.960 0.000 0.000 0.320 260 G HA3 0.458 4.418 3.960 0.000 0.000 0.320 260 G C -0.526 174.482 174.900 0.181 0.000 1.204 260 G CA -0.787 44.407 45.100 0.157 0.000 0.923 260 G HN 0.459 nan 8.290 nan 0.000 0.466 261 I N 2.339 123.029 120.570 0.199 0.000 2.304 261 I HA 0.253 4.424 4.170 0.000 0.000 0.291 261 I C 0.624 176.883 176.117 0.238 0.000 1.018 261 I CA -0.313 61.112 61.300 0.208 0.000 1.260 261 I CB 1.050 39.153 38.000 0.172 0.000 1.390 261 I HN 0.389 nan 8.210 nan 0.000 0.475 262 S N 3.978 119.843 115.700 0.274 0.000 2.520 262 S HA 0.120 4.590 4.470 0.000 0.000 0.219 262 S C 0.146 174.987 174.600 0.403 0.000 1.028 262 S CA 0.214 58.596 58.200 0.305 0.000 0.921 262 S CB 0.247 63.610 63.200 0.272 0.000 0.844 262 S HN 0.783 nan 8.310 nan 0.000 0.495 263 H N -0.452 118.793 119.070 0.291 0.000 3.042 263 H HA 0.701 5.257 4.556 0.000 0.000 0.346 263 H C -1.689 173.841 175.328 0.337 0.000 1.294 263 H CA -0.591 55.634 56.048 0.295 0.000 1.141 263 H CB 1.606 31.503 29.762 0.224 0.000 1.872 263 H HN -0.035 nan 8.280 nan 0.000 0.541 264 V N 2.267 121.967 119.914 -0.357 0.000 3.012 264 V HA 0.885 5.005 4.120 0.000 0.000 0.307 264 V C -0.782 175.076 176.094 -0.393 0.000 1.166 264 V CA 0.399 62.443 62.300 -0.427 0.000 0.974 264 V CB 1.911 33.428 31.823 -0.510 0.000 1.040 264 V HN 1.101 nan 8.190 nan 0.000 0.428 265 G N 4.201 112.871 108.800 -0.216 0.000 2.694 265 G HA2 0.714 4.675 3.960 0.000 0.000 0.290 265 G HA3 0.714 4.675 3.960 0.000 0.000 0.290 265 G C -1.695 173.204 174.900 -0.002 0.000 1.386 265 G CA -0.783 44.339 45.100 0.037 0.000 0.872 265 G HN 0.793 nan 8.290 nan 0.000 0.475 266 I N 0.705 121.342 120.570 0.113 0.000 2.354 266 I HA 0.233 4.403 4.170 0.000 0.000 0.292 266 I C -0.752 175.497 176.117 0.220 0.000 0.989 266 I CA -0.831 60.548 61.300 0.132 0.000 1.188 266 I CB 1.657 39.719 38.000 0.104 0.000 1.342 266 I HN 0.451 nan 8.210 nan 0.000 0.457 267 Y N 6.344 126.716 120.300 0.120 0.000 2.425 267 Y HA 0.184 4.734 4.550 0.000 0.000 0.331 267 Y C 0.568 176.542 175.900 0.123 0.000 1.157 267 Y CA 0.097 58.290 58.100 0.155 0.000 1.372 267 Y CB 0.777 39.331 38.460 0.158 0.000 1.253 267 Y HN 0.483 nan 8.280 nan 0.000 0.536 268 L N 4.855 125.818 121.223 -0.433 0.000 2.766 268 L HA 0.356 4.696 4.340 0.000 0.000 0.242 268 L C 0.939 177.569 176.870 -0.400 0.000 1.136 268 L CA 0.326 54.999 54.840 -0.280 0.000 0.933 268 L CB -0.435 41.529 42.059 -0.158 0.000 1.241 268 L HN 0.986 nan 8.230 nan 0.000 0.522 269 G N 0.536 108.764 108.800 -0.953 0.000 2.746 269 G HA2 -0.262 3.698 3.960 0.000 0.000 0.685 269 G HA3 -0.262 3.698 3.960 0.000 0.000 0.685 269 G C 0.040 174.727 174.900 -0.356 0.000 1.350 269 G CA -0.273 44.531 45.100 -0.493 0.000 0.837 269 G HN 0.444 nan 8.290 nan 0.000 0.564 270 N N -0.100 118.572 118.700 -0.046 0.000 2.721 270 N HA -0.210 4.530 4.740 0.000 0.000 0.249 270 N C 0.786 176.290 175.510 -0.011 0.000 1.072 270 N CA 1.565 54.618 53.050 0.005 0.000 0.710 270 N CB -0.610 37.867 38.487 -0.018 0.000 0.993 270 N HN 1.152 nan 8.380 nan 0.000 0.547 271 K N -2.976 117.463 120.400 0.064 0.000 3.281 271 K HA -0.272 4.048 4.320 0.000 0.000 0.295 271 K C -0.373 176.224 176.600 -0.004 0.000 1.233 271 K CA 1.085 57.405 56.287 0.056 0.000 0.866 271 K CB -0.951 31.512 32.500 -0.061 0.000 1.265 271 K HN 0.485 nan 8.250 nan 0.000 0.482 272 R N 0.182 120.593 120.500 -0.148 0.000 2.732 272 R HA 0.676 5.016 4.340 0.000 0.000 0.278 272 R C -0.268 175.944 176.300 -0.146 0.000 0.976 272 R CA -0.741 55.237 56.100 -0.204 0.000 0.963 272 R CB 0.968 31.154 30.300 -0.190 0.000 1.150 272 R HN 0.083 nan 8.270 nan 0.000 0.478 273 F N -0.710 119.032 119.950 -0.346 0.000 2.631 273 F HA 0.599 5.126 4.527 0.000 0.000 0.308 273 F C -1.173 174.505 175.800 -0.203 0.000 1.097 273 F CA -1.408 56.456 58.000 -0.227 0.000 0.952 273 F CB 0.951 39.868 39.000 -0.138 0.000 1.307 273 F HN 0.395 nan 8.300 nan 0.000 0.450 274 I N 2.758 123.278 120.570 -0.083 0.000 2.412 274 I HA 0.675 4.845 4.170 0.000 0.000 0.296 274 I C -0.969 175.184 176.117 0.061 0.000 0.987 274 I CA -0.343 60.866 61.300 -0.152 0.000 1.180 274 I CB 1.331 39.188 38.000 -0.238 0.000 1.340 274 I HN 1.022 nan 8.210 nan 0.000 0.455 275 H N 4.416 123.331 119.070 -0.260 0.000 2.967 275 H HA 0.773 5.329 4.556 0.000 0.000 0.318 275 H C -1.790 173.454 175.328 -0.140 0.000 1.375 275 H CA -1.346 54.627 56.048 -0.125 0.000 1.132 275 H CB 1.222 31.011 29.762 0.045 0.000 1.848 275 H HN 0.593 nan 8.280 nan 0.000 0.524 276 A N 1.707 124.514 122.820 -0.022 0.000 2.258 276 A HA 0.616 4.937 4.320 0.000 0.000 0.316 276 A C -1.296 176.410 177.584 0.204 0.000 1.279 276 A CA -0.589 51.486 52.037 0.063 0.000 0.876 276 A CB 0.509 19.606 19.000 0.161 0.000 1.170 276 A HN 0.675 nan 8.150 nan 0.000 0.520 277 L N 2.940 124.174 121.223 0.018 0.000 2.752 277 L HA 0.587 4.927 4.340 0.000 0.000 0.257 277 L C 0.568 177.403 176.870 -0.059 0.000 0.968 277 L CA 1.307 56.083 54.840 -0.107 0.000 0.953 277 L CB 0.860 42.828 42.059 -0.152 0.000 1.286 277 L HN 1.767 nan 8.230 nan 0.000 0.443 278 G N 3.073 111.790 108.800 -0.138 0.000 3.329 278 G HA2 -0.246 3.714 3.960 0.000 0.000 0.220 278 G HA3 -0.246 3.714 3.960 0.000 0.000 0.220 278 G C -0.128 174.823 174.900 0.085 0.000 1.358 278 G CA 0.708 45.778 45.100 -0.050 0.000 0.856 278 G HN 1.137 nan 8.290 nan 0.000 0.551 279 D N -0.965 119.501 120.400 0.111 0.000 2.664 279 D HA 0.533 5.174 4.640 0.000 0.000 0.292 279 D C -0.372 176.012 176.300 0.139 0.000 1.214 279 D CA -0.183 53.892 54.000 0.125 0.000 0.932 279 D CB 0.948 41.783 40.800 0.060 0.000 1.420 279 D HN 0.733 nan 8.370 nan 0.000 0.471 280 V N 1.974 121.927 119.914 0.064 0.000 2.470 280 V HA 0.399 4.519 4.120 0.000 0.000 0.276 280 V C 0.095 176.188 176.094 -0.002 0.000 1.040 280 V CA 0.198 62.484 62.300 -0.022 0.000 1.008 280 V CB -0.392 31.407 31.823 -0.040 0.000 0.990 280 V HN 0.768 nan 8.190 nan 0.000 0.477 281 H N 3.733 122.699 119.070 -0.174 0.000 2.990 281 H HA 0.590 5.146 4.556 0.000 0.000 0.336 281 H C -1.356 173.863 175.328 -0.182 0.000 1.306 281 H CA -1.283 54.662 56.048 -0.172 0.000 1.118 281 H CB 1.645 31.308 29.762 -0.166 0.000 1.856 281 H HN 0.402 nan 8.280 nan 0.000 0.538 282 I N 1.493 121.994 120.570 -0.116 0.000 2.385 282 I HA 0.312 4.482 4.170 0.000 0.000 0.294 282 I C -0.004 175.981 176.117 -0.220 0.000 0.988 282 I CA -0.151 61.002 61.300 -0.245 0.000 1.265 282 I CB 1.590 39.472 38.000 -0.197 0.000 1.388 282 I HN 0.462 nan 8.210 nan 0.000 0.480 283 S N 3.110 118.458 115.700 -0.586 0.000 2.667 283 S HA 0.625 5.095 4.470 0.000 0.000 0.292 283 S C -0.814 173.388 174.600 -0.664 0.000 1.126 283 S CA -0.628 57.194 58.200 -0.630 0.000 0.881 283 S CB 2.151 64.812 63.200 -0.898 0.000 1.132 283 S HN 0.631 nan 8.310 nan 0.000 0.492 284 S N -0.503 115.007 115.700 -0.316 0.000 2.599 284 S HA 0.673 5.143 4.470 0.000 0.000 0.287 284 S C -0.856 173.776 174.600 0.053 0.000 1.105 284 S CA -0.569 57.545 58.200 -0.144 0.000 0.899 284 S CB 0.434 63.647 63.200 0.021 0.000 1.100 284 S HN 0.491 nan 8.310 nan 0.000 0.482 285 F N 0.783 120.910 119.950 0.296 0.000 2.727 285 F HA 0.378 4.905 4.527 0.000 0.000 0.302 285 F C 0.929 176.937 175.800 0.348 0.000 1.097 285 F CA -0.481 57.712 58.000 0.322 0.000 1.330 285 F CB 0.219 39.250 39.000 0.052 0.000 1.084 285 F HN 0.412 nan 8.300 nan 0.000 0.578 286 D N 1.581 122.188 120.400 0.345 0.000 2.317 286 D HA 0.192 4.832 4.640 0.000 0.000 0.234 286 D C -2.013 174.189 176.300 -0.165 0.000 1.112 286 D CA -2.373 51.688 54.000 0.101 0.000 0.840 286 D CB 1.910 42.748 40.800 0.063 0.000 1.078 286 D HN -0.070 nan 8.370 nan 0.000 0.486 287 P HA -0.053 nan 4.420 nan 0.000 0.231 287 P C 0.823 177.940 177.300 -0.305 0.000 1.158 287 P CA 0.559 63.108 63.100 -0.917 0.000 0.763 287 P CB 0.504 31.732 31.700 -0.787 0.000 0.805 288 E N -0.285 119.823 120.200 -0.154 0.000 2.274 288 E HA -0.063 4.288 4.350 0.000 0.000 0.194 288 E C 0.234 176.821 176.600 -0.023 0.000 0.996 288 E CA 0.517 56.879 56.400 -0.063 0.000 0.840 288 E CB -0.367 29.314 29.700 -0.033 0.000 0.772 288 E HN 0.192 nan 8.360 nan 0.000 0.491 289 D N 1.262 121.662 120.400 -0.001 0.000 2.302 289 D HA 0.068 4.708 4.640 0.000 0.000 0.248 289 D C 0.126 176.464 176.300 0.064 0.000 1.094 289 D CA -0.020 54.001 54.000 0.034 0.000 0.897 289 D CB 0.890 41.718 40.800 0.047 0.000 1.200 289 D HN 0.127 nan 8.370 nan 0.000 0.429 293 D N 5.510 125.677 120.400 -0.388 0.000 2.473 293 D HA 0.140 4.780 4.640 0.000 0.000 0.226 293 D C 0.774 176.734 176.300 -0.566 0.000 1.089 293 D CA 0.087 53.904 54.000 -0.305 0.000 0.883 293 D CB 1.011 41.795 40.800 -0.026 0.000 1.029 293 D HN 0.832 nan 8.370 nan 0.000 0.517 294 E N 3.520 123.338 120.200 -0.636 0.000 2.051 294 E HA -0.207 4.143 4.350 0.000 0.000 0.192 294 E C 1.412 177.990 176.600 -0.036 0.000 0.991 294 E CA 0.778 56.934 56.400 -0.406 0.000 0.799 294 E CB -0.159 29.511 29.700 -0.050 0.000 0.748 294 E HN 0.536 nan 8.360 nan 0.000 0.449 295 F N 2.340 122.236 119.950 -0.090 0.000 2.095 295 F HA -0.174 4.353 4.527 0.000 0.000 0.298 295 F C 1.999 177.799 175.800 0.001 0.000 1.104 295 F CA 1.757 59.739 58.000 -0.029 0.000 1.232 295 F CB -0.339 38.633 39.000 -0.048 0.000 0.987 295 F HN 0.042 nan 8.300 nan 0.000 0.475 296 N N -0.457 118.202 118.700 -0.068 0.000 2.300 296 N HA -0.100 4.640 4.740 0.000 0.000 0.179 296 N C 1.780 177.386 175.510 0.161 0.000 1.016 296 N CA 1.618 54.569 53.050 -0.164 0.000 0.876 296 N CB -0.606 37.632 38.487 -0.416 0.000 0.979 296 N HN 0.300 nan 8.380 nan 0.000 0.432 297 T N 0.195 114.880 114.554 0.219 0.000 2.720 297 T HA -0.105 4.245 4.350 0.000 0.000 0.268 297 T C 1.839 176.659 174.700 0.200 0.000 1.037 297 T CA 1.489 63.820 62.100 0.386 0.000 1.144 297 T CB -0.572 68.545 68.868 0.415 0.000 0.864 297 T HN 0.372 nan 8.240 nan 0.000 0.444 298 G N 0.433 109.285 108.800 0.085 0.000 2.598 298 G HA2 -0.103 3.857 3.960 0.000 0.000 0.215 298 G HA3 -0.103 3.857 3.960 0.000 0.000 0.215 298 G C 1.498 176.378 174.900 -0.033 0.000 1.131 298 G CA 0.016 45.132 45.100 0.026 0.000 0.785 298 G HN 0.404 nan 8.290 nan 0.000 0.539 299 R N -1.066 119.409 120.500 -0.042 0.000 2.437 299 R HA 0.256 4.596 4.340 0.000 0.000 0.257 299 R C -0.060 176.289 176.300 0.082 0.000 0.927 299 R CA -0.646 55.437 56.100 -0.028 0.000 1.078 299 R CB 0.239 30.434 30.300 -0.176 0.000 1.161 299 R HN 0.259 nan 8.270 nan 0.000 0.529 300 L N 1.590 122.857 121.223 0.073 0.000 2.513 300 L HA -0.001 4.339 4.340 0.000 0.000 0.272 300 L C 0.584 177.306 176.870 -0.246 0.000 1.187 300 L CA 0.796 55.505 54.840 -0.218 0.000 0.895 300 L CB 0.481 42.361 42.059 -0.299 0.000 1.147 300 L HN 0.106 nan 8.230 nan 0.000 0.483 301 L N 5.482 126.498 121.223 -0.345 0.000 2.435 301 L HA 0.364 4.704 4.340 0.000 0.000 0.195 301 L C -0.114 176.738 176.870 -0.029 0.000 1.072 301 L CA 0.087 54.849 54.840 -0.130 0.000 0.833 301 L CB -0.130 41.917 42.059 -0.019 0.000 1.081 301 L HN 0.722 nan 8.230 nan 0.000 0.485 302 F N -2.253 117.570 119.950 -0.211 0.000 2.926 302 F HA 0.761 5.288 4.527 0.000 0.000 0.321 302 F C -1.165 174.555 175.800 -0.134 0.000 1.168 302 F CA -1.417 56.478 58.000 -0.175 0.000 0.890 302 F CB 0.627 39.554 39.000 -0.122 0.000 1.357 302 F HN -0.234 nan 8.300 nan 0.000 0.468 303 A N 0.264 123.150 122.820 0.109 0.000 2.386 303 A HA 0.945 5.265 4.320 0.000 0.000 0.308 303 A C -0.751 177.022 177.584 0.316 0.000 1.128 303 A CA -0.300 51.791 52.037 0.090 0.000 0.789 303 A CB 1.426 20.403 19.000 -0.039 0.000 1.325 303 A HN 1.484 nan 8.150 nan 0.000 0.437 304 T N -1.364 113.384 114.554 0.324 0.000 2.912 304 T HA 0.665 5.015 4.350 0.000 0.000 0.299 304 T C -0.710 174.193 174.700 0.339 0.000 1.052 304 T CA -0.659 61.645 62.100 0.341 0.000 0.996 304 T CB 1.493 70.602 68.868 0.402 0.000 1.070 304 T HN 0.707 nan 8.240 nan 0.000 0.465 305 R N 2.525 123.205 120.500 0.300 0.000 2.239 305 R HA 0.502 4.842 4.340 0.000 0.000 0.332 305 R C 0.040 176.570 176.300 0.383 0.000 0.988 305 R CA -0.888 55.371 56.100 0.264 0.000 0.859 305 R CB 0.106 30.520 30.300 0.191 0.000 1.148 305 R HN 0.806 nan 8.270 nan 0.000 0.482 306 F N 2.583 122.655 119.950 0.203 0.000 2.680 306 F HA 0.239 4.766 4.527 0.000 0.000 0.290 306 F C 0.691 176.567 175.800 0.127 0.000 1.114 306 F CA -0.190 57.957 58.000 0.245 0.000 1.333 306 F CB -0.205 38.904 39.000 0.183 0.000 1.091 306 F HN 0.300 nan 8.300 nan 0.000 0.606 307 L N 1.176 121.869 121.223 -0.884 0.000 2.079 307 L HA -0.079 4.261 4.340 0.000 0.000 0.210 307 L C -0.595 176.031 176.870 -0.407 0.000 1.081 307 L CA 1.262 55.701 54.840 -0.669 0.000 0.752 307 L CB -1.853 39.799 42.059 -0.679 0.000 0.896 307 L HN 0.139 nan 8.230 nan 0.000 0.433 308 P HA -0.126 nan 4.420 nan 0.000 0.237 308 P C 0.161 177.045 177.300 -0.693 0.000 1.178 308 P CA 1.134 63.832 63.100 -0.670 0.000 0.766 308 P CB 0.010 31.150 31.700 -0.934 0.000 0.876 309 Y N -1.379 118.909 120.300 -0.020 0.000 2.636 309 Y HA 0.201 4.751 4.550 0.000 0.000 0.260 309 Y C 0.841 176.758 175.900 0.029 0.000 1.177 309 Y CA -1.230 56.880 58.100 0.017 0.000 1.209 309 Y CB -0.245 38.246 38.460 0.051 0.000 1.166 309 Y HN -0.167 nan 8.280 nan 0.000 0.531 310 I N 1.725 122.337 120.570 0.071 0.000 2.556 310 I HA -0.039 4.131 4.170 0.000 0.000 0.284 310 I C 0.565 176.682 176.117 0.000 0.000 1.114 310 I CA 0.184 61.518 61.300 0.056 0.000 1.418 310 I CB -0.041 37.965 38.000 0.010 0.000 1.394 310 I HN 0.449 nan 8.210 nan 0.000 0.552 311 N N 4.576 123.283 118.700 0.011 0.000 2.782 311 N HA -0.202 4.538 4.740 0.000 0.000 0.251 311 N C 0.499 176.032 175.510 0.039 0.000 1.101 311 N CA 1.004 54.045 53.050 -0.014 0.000 0.764 311 N CB -0.817 37.544 38.487 -0.209 0.000 1.122 311 N HN 0.699 nan 8.380 nan 0.000 0.561 312 K N -0.069 120.381 120.400 0.082 0.000 2.481 312 K HA 0.203 4.523 4.320 0.000 0.000 0.210 312 K C 0.149 176.810 176.600 0.101 0.000 1.161 312 K CA 0.007 56.356 56.287 0.103 0.000 1.023 312 K CB 1.580 34.170 32.500 0.151 0.000 0.971 312 K HN 0.242 nan 8.250 nan 0.000 0.577 313 E N 2.138 122.399 120.200 0.101 0.000 2.343 313 E HA 0.128 4.478 4.350 0.000 0.000 0.278 313 E C -1.523 175.125 176.600 0.081 0.000 0.910 313 E CA -0.810 55.635 56.400 0.075 0.000 0.757 313 E CB 1.623 31.365 29.700 0.070 0.000 1.218 313 E HN 0.055 nan 8.360 nan 0.000 0.435 314 K N 1.960 122.399 120.400 0.065 0.000 2.448 314 K HA 0.494 4.814 4.320 0.000 0.000 0.278 314 K C 0.391 177.041 176.600 0.083 0.000 1.009 314 K CA 0.393 56.724 56.287 0.072 0.000 0.995 314 K CB 0.717 33.252 32.500 0.057 0.000 0.917 314 K HN 0.721 nan 8.250 nan 0.000 0.481 318 T N -3.665 110.905 114.554 0.026 0.000 2.945 318 T HA 0.430 4.780 4.350 0.000 0.000 0.286 318 T C 1.252 175.958 174.700 0.010 0.000 1.025 318 T CA 0.011 62.113 62.100 0.003 0.000 1.039 318 T CB 1.265 70.100 68.868 -0.055 0.000 1.068 318 T HN 0.839 nan 8.240 nan 0.000 0.497 319 T N -1.152 113.323 114.554 -0.132 0.000 2.803 319 T HA -0.179 4.171 4.350 0.000 0.000 0.269 319 T C 1.279 175.837 174.700 -0.236 0.000 1.052 319 T CA 1.518 63.341 62.100 -0.462 0.000 1.136 319 T CB -0.774 67.549 68.868 -0.908 0.000 0.864 319 T HN 0.800 nan 8.240 nan 0.000 0.467 320 D N 0.073 120.460 120.400 -0.021 0.000 2.336 320 D HA -0.029 4.611 4.640 0.000 0.000 0.229 320 D C 0.887 177.220 176.300 0.054 0.000 1.061 320 D CA 0.436 54.468 54.000 0.053 0.000 0.875 320 D CB -0.589 40.249 40.800 0.064 0.000 0.904 320 D HN 0.570 nan 8.370 nan 0.000 0.525 321 H N -1.088 117.995 119.070 0.022 0.000 3.058 321 H HA 0.252 4.809 4.556 0.000 0.000 0.266 321 H C -0.146 175.237 175.328 0.091 0.000 1.135 321 H CA -0.517 55.562 56.048 0.052 0.000 1.174 321 H CB 0.303 30.088 29.762 0.038 0.000 1.581 321 H HN 0.006 nan 8.280 nan 0.000 0.553 322 N N 1.416 120.250 118.700 0.224 0.000 2.426 322 N HA 0.053 4.793 4.740 0.000 0.000 0.275 322 N C 0.866 176.587 175.510 0.353 0.000 1.019 322 N CA -0.068 53.162 53.050 0.299 0.000 0.941 322 N CB 1.130 39.827 38.487 0.351 0.000 1.123 322 N HN 0.249 nan 8.380 nan 0.000 0.486 323 L N 3.373 124.747 121.223 0.252 0.000 2.265 323 L HA -0.141 4.199 4.340 0.000 0.000 0.215 323 L C 1.184 178.205 176.870 0.251 0.000 1.117 323 L CA 0.901 55.784 54.840 0.071 0.000 0.782 323 L CB -0.352 41.501 42.059 -0.343 0.000 0.914 323 L HN 0.606 nan 8.230 nan 0.000 0.441 324 Y N -1.806 118.667 120.300 0.289 0.000 2.421 324 Y HA -0.193 4.357 4.550 0.000 0.000 0.292 324 Y C 1.821 177.835 175.900 0.189 0.000 1.136 324 Y CA 1.094 59.379 58.100 0.308 0.000 1.255 324 Y CB -0.345 38.242 38.460 0.212 0.000 0.991 324 Y HN 0.098 nan 8.280 nan 0.000 0.552 325 Y N -0.846 119.655 120.300 0.334 0.000 2.457 325 Y HA 0.287 4.837 4.550 0.000 0.000 0.263 325 Y C 0.012 176.001 175.900 0.147 0.000 1.164 325 Y CA -0.051 58.164 58.100 0.191 0.000 1.274 325 Y CB 0.232 38.798 38.460 0.177 0.000 1.097 325 Y HN -0.146 nan 8.280 nan 0.000 0.523 326 L N -1.244 120.174 121.223 0.325 0.000 2.388 326 L HA 0.343 4.684 4.340 0.000 0.000 0.264 326 L C -0.567 176.478 176.870 0.293 0.000 0.998 326 L CA -1.398 53.597 54.840 0.258 0.000 0.817 326 L CB 1.514 43.695 42.059 0.203 0.000 1.338 326 L HN -0.060 nan 8.230 nan 0.000 0.414 327 H N 3.079 122.238 119.070 0.148 0.000 2.964 327 H HA 0.246 4.802 4.556 0.000 0.000 0.328 327 H C -0.675 174.745 175.328 0.153 0.000 1.030 327 H CA 0.420 56.524 56.048 0.093 0.000 1.445 327 H CB 0.299 30.081 29.762 0.033 0.000 1.449 327 H HN 0.610 nan 8.280 nan 0.000 0.581 328 H N 0.000 118.639 119.070 -0.719 0.000 2.539 328 H HA 0.000 4.556 4.556 0.000 0.000 0.296 328 H CA 0.000 55.772 56.048 -0.461 0.000 1.023 328 H CB 0.000 29.663 29.762 -0.165 0.000 1.292 328 H HN 0.000 nan 8.280 nan 0.000 0.496