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 2oog_1_B DATA FIRST_RESID 44 DATA SEQUENCE QWHTNLTNER FTTIAHRGAS GYAPEHTFQA YDKSHNELKA SYIEIDLQRT DATA SEQUENCE KDGHLVAMHD ETVNRTTNGH GKVEDYTLDE LKQLDAGSWF NKKYPKYARA DATA SEQUENCE SYKNAKVPTL DEILERYGPN ANYYIETKSP DVYPGMEEQL LASLKKHHLL DATA SEQUENCE NNNKLKNGHV MIQSFSDESL KKIHRQNKHV PLVKLVDKGE LQQFNDQRLK DATA SEQUENCE EIRSYAIGLG PDYTDLTEQN THHLKDLGFI VHPYTVNEKA DMLRLNKYGV DATA SEQUENCE DGVFTNFADK YKEVIKE 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 44 Q HA 0.000 nan 4.340 nan 0.000 0.214 44 Q C 0.000 176.092 176.000 0.153 0.000 1.003 44 Q CA 0.000 55.812 55.803 0.015 0.000 1.022 44 Q CB 0.000 28.725 28.738 -0.021 0.000 1.108 45 W N 3.301 124.550 121.300 -0.084 0.000 2.287 45 W HA 0.329 4.989 4.660 -0.000 0.000 0.313 45 W C 0.190 176.654 176.519 -0.092 0.000 1.267 45 W CA -0.078 57.238 57.345 -0.049 0.000 1.201 45 W CB 0.175 29.611 29.460 -0.039 0.000 1.196 45 W HN 0.206 nan 8.180 nan 0.000 0.536 46 H N 2.071 121.209 119.070 0.113 0.000 2.652 46 H HA 0.192 4.748 4.556 -0.000 0.000 0.349 46 H C 0.607 175.956 175.328 0.035 0.000 1.099 46 H CA 0.655 56.728 56.048 0.042 0.000 1.417 46 H CB 0.821 30.572 29.762 -0.018 0.000 1.457 46 H HN 0.237 nan 8.280 nan 0.000 0.568 47 T N 0.478 115.112 114.554 0.134 0.000 2.938 47 T HA 0.194 4.543 4.350 -0.000 0.000 0.285 47 T C 0.516 175.276 174.700 0.099 0.000 1.028 47 T CA -1.271 60.882 62.100 0.088 0.000 1.005 47 T CB 1.110 70.009 68.868 0.052 0.000 1.157 47 T HN 0.439 nan 8.240 nan 0.000 0.550 48 N N 0.562 119.324 118.700 0.103 0.000 2.345 48 N HA 0.040 4.780 4.740 -0.000 0.000 0.243 48 N C 1.061 176.645 175.510 0.122 0.000 1.246 48 N CA -0.006 53.133 53.050 0.149 0.000 0.863 48 N CB 0.469 39.071 38.487 0.193 0.000 1.096 48 N HN 0.530 nan 8.380 nan 0.000 0.446 49 L N 0.677 121.983 121.223 0.138 0.000 2.313 49 L HA -0.077 4.263 4.340 -0.000 0.000 0.214 49 L C 2.189 179.106 176.870 0.078 0.000 1.119 49 L CA 0.756 55.661 54.840 0.108 0.000 0.809 49 L CB -0.521 41.608 42.059 0.117 0.000 0.933 49 L HN 0.640 nan 8.230 nan 0.000 0.449 50 T N -3.536 111.061 114.554 0.072 0.000 3.051 50 T HA -0.106 4.244 4.350 -0.000 0.000 0.269 50 T C 1.112 175.814 174.700 0.005 0.000 1.127 50 T CA 0.835 62.934 62.100 -0.002 0.000 1.107 50 T CB -0.327 68.520 68.868 -0.035 0.000 0.898 50 T HN 0.382 nan 8.240 nan 0.000 0.517 51 N N 0.708 119.426 118.700 0.030 0.000 2.869 51 N HA -0.160 4.580 4.740 -0.000 0.000 0.249 51 N C -1.027 174.493 175.510 0.018 0.000 1.104 51 N CA 0.702 53.765 53.050 0.021 0.000 0.760 51 N CB -1.596 36.899 38.487 0.013 0.000 1.108 51 N HN 0.778 nan 8.380 nan 0.000 0.555 52 E N -0.543 119.676 120.200 0.033 0.000 2.179 52 E HA 0.326 4.676 4.350 -0.000 0.000 0.275 52 E C 0.874 177.480 176.600 0.009 0.000 0.945 52 E CA -0.836 55.585 56.400 0.035 0.000 0.792 52 E CB 1.338 31.079 29.700 0.069 0.000 1.125 52 E HN 0.194 nan 8.360 nan 0.000 0.397 53 R N 2.155 122.624 120.500 -0.053 0.000 2.073 53 R HA 0.019 4.359 4.340 -0.000 0.000 0.229 53 R C -0.368 175.705 176.300 -0.378 0.000 1.120 53 R CA 1.489 57.443 56.100 -0.244 0.000 0.967 53 R CB 0.192 30.289 30.300 -0.338 0.000 0.862 53 R HN 0.383 nan 8.270 nan 0.000 0.436 54 F N -0.306 119.703 119.950 0.097 0.000 2.499 54 F HA 0.355 4.881 4.527 -0.000 0.000 0.333 54 F C -0.102 175.791 175.800 0.155 0.000 1.138 54 F CA -0.812 57.272 58.000 0.140 0.000 0.945 54 F CB 1.881 40.917 39.000 0.059 0.000 1.181 54 F HN -0.252 nan 8.300 nan 0.000 0.435 55 T N 1.920 116.683 114.554 0.348 0.000 2.882 55 T HA 0.434 4.784 4.350 -0.000 0.000 0.287 55 T C -0.173 174.656 174.700 0.215 0.000 0.992 55 T CA -0.203 62.037 62.100 0.233 0.000 1.076 55 T CB 0.544 69.543 68.868 0.220 0.000 0.961 55 T HN 0.561 nan 8.240 nan 0.000 0.490 56 T N 6.038 120.707 114.554 0.191 0.000 2.781 56 T HA 0.436 4.786 4.350 -0.000 0.000 0.305 56 T C 0.069 174.781 174.700 0.020 0.000 1.001 56 T CA -0.340 61.848 62.100 0.147 0.000 0.950 56 T CB -0.209 68.792 68.868 0.223 0.000 0.955 56 T HN 0.485 nan 8.240 nan 0.000 0.471 57 I N 2.971 123.422 120.570 -0.197 0.000 2.291 57 I HA 0.384 4.554 4.170 -0.000 0.000 0.292 57 I C 0.833 176.875 176.117 -0.124 0.000 1.064 57 I CA -0.729 60.410 61.300 -0.268 0.000 1.269 57 I CB 0.764 38.202 38.000 -0.937 0.000 1.418 57 I HN 0.583 nan 8.210 nan 0.000 0.485 58 A N 6.418 129.235 122.820 -0.004 0.000 2.475 58 A HA 0.039 4.359 4.320 -0.000 0.000 0.293 58 A C 0.273 177.894 177.584 0.063 0.000 1.252 58 A CA -0.158 51.889 52.037 0.018 0.000 0.920 58 A CB -0.544 18.474 19.000 0.030 0.000 1.125 58 A HN 0.779 nan 8.150 nan 0.000 0.528 59 H N 3.587 122.626 119.070 -0.052 0.000 3.086 59 H HA 0.096 4.652 4.556 -0.000 0.000 0.265 59 H C 0.259 175.520 175.328 -0.111 0.000 1.092 59 H CA 0.305 56.346 56.048 -0.011 0.000 1.487 59 H CB -0.079 29.671 29.762 -0.020 0.000 1.514 59 H HN 0.879 nan 8.280 nan 0.000 0.497 60 R N 2.720 123.021 120.500 -0.332 0.000 3.641 60 R HA -0.235 4.104 4.340 -0.000 0.000 0.286 60 R C 0.874 176.973 176.300 -0.336 0.000 1.153 60 R CA 0.484 56.263 56.100 -0.534 0.000 0.775 60 R CB -2.119 27.550 30.300 -1.052 0.000 1.215 60 R HN 1.075 nan 8.270 nan 0.000 0.474 61 G N -0.365 108.434 108.800 -0.002 0.000 2.593 61 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.237 61 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.237 61 G C 0.075 174.887 174.900 -0.147 0.000 1.312 61 G CA 0.108 45.200 45.100 -0.014 0.000 0.896 61 G HN 0.965 nan 8.290 nan 0.000 0.574 62 A N 0.212 122.932 122.820 -0.166 0.000 3.048 62 A HA 0.583 4.903 4.320 -0.000 0.000 0.264 62 A C 1.779 179.125 177.584 -0.398 0.000 1.796 62 A CA 1.381 53.286 52.037 -0.219 0.000 1.445 62 A CB -0.891 18.075 19.000 -0.057 0.000 1.074 62 A HN 2.213 nan 8.150 nan 0.000 0.621 63 S N -0.109 115.321 115.700 -0.450 0.000 2.522 63 S HA 0.011 4.481 4.470 -0.000 0.000 0.227 63 S C 1.721 176.015 174.600 -0.509 0.000 0.986 63 S CA 0.802 58.733 58.200 -0.448 0.000 0.929 63 S CB -0.173 62.815 63.200 -0.354 0.000 0.769 63 S HN 0.690 nan 8.310 nan 0.000 0.529 64 G N 0.250 108.502 108.800 -0.913 0.000 2.422 64 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.218 64 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.218 64 G C 0.957 175.389 174.900 -0.780 0.000 1.140 64 G CA 0.614 44.956 45.100 -1.264 0.000 0.775 64 G HN 0.624 nan 8.290 nan 0.000 0.545 65 Y N -0.089 119.932 120.300 -0.466 0.000 2.442 65 Y HA 0.643 5.193 4.550 -0.000 0.000 0.250 65 Y C 1.068 176.735 175.900 -0.387 0.000 1.113 65 Y CA -0.660 57.184 58.100 -0.426 0.000 1.273 65 Y CB 0.372 38.634 38.460 -0.329 0.000 1.138 65 Y HN 0.300 nan 8.280 nan 0.000 0.522 66 A N 0.270 122.607 122.820 -0.805 0.000 2.606 66 A HA 0.642 4.962 4.320 -0.000 0.000 0.293 66 A C -2.973 173.584 177.584 -1.712 0.000 1.082 66 A CA -1.750 49.421 52.037 -1.444 0.000 0.685 66 A CB 1.083 19.645 19.000 -0.730 0.000 1.284 66 A HN -0.202 nan 8.150 nan 0.000 0.408 67 P HA 0.179 nan 4.420 nan 0.000 0.271 67 P C -0.248 176.836 177.300 -0.361 0.000 1.226 67 P CA 0.240 62.858 63.100 -0.804 0.000 0.765 67 P CB 0.220 31.646 31.700 -0.457 0.000 0.835 68 E N 3.741 123.888 120.200 -0.088 0.000 2.534 68 E HA -0.164 4.186 4.350 -0.000 0.000 0.264 68 E C -0.230 176.190 176.600 -0.301 0.000 0.981 68 E CA -0.098 56.132 56.400 -0.284 0.000 0.948 68 E CB -0.490 29.074 29.700 -0.226 0.000 0.934 68 E HN 0.460 nan 8.360 nan 0.000 0.459 69 H N -0.230 118.578 119.070 -0.437 0.000 2.756 69 H HA -0.153 4.403 4.556 -0.000 0.000 0.315 69 H C -0.429 174.597 175.328 -0.504 0.000 1.210 69 H CA 1.339 57.094 56.048 -0.488 0.000 1.150 69 H CB -2.257 27.425 29.762 -0.133 0.000 1.463 69 H HN 0.807 nan 8.280 nan 0.000 0.427 70 T N -4.356 109.840 114.554 -0.597 0.000 2.916 70 T HA 0.515 4.865 4.350 -0.000 0.000 0.292 70 T C 1.186 175.714 174.700 -0.287 0.000 1.055 70 T CA -0.912 60.958 62.100 -0.384 0.000 1.009 70 T CB 1.205 69.928 68.868 -0.240 0.000 1.118 70 T HN -0.138 nan 8.240 nan 0.000 0.497 71 F N 0.874 120.863 119.950 0.065 0.000 2.120 71 F HA -0.061 4.466 4.527 -0.000 0.000 0.300 71 F C 2.712 178.598 175.800 0.143 0.000 1.095 71 F CA 1.292 59.430 58.000 0.229 0.000 1.249 71 F CB -1.319 37.795 39.000 0.191 0.000 0.995 71 F HN 0.587 nan 8.300 nan 0.000 0.480 72 Q N 0.047 119.970 119.800 0.206 0.000 2.077 72 Q HA -0.187 4.153 4.340 -0.000 0.000 0.206 72 Q C 2.517 178.511 176.000 -0.009 0.000 0.989 72 Q CA 2.225 58.093 55.803 0.108 0.000 0.853 72 Q CB -0.779 27.993 28.738 0.057 0.000 0.907 72 Q HN 0.401 nan 8.270 nan 0.000 0.418 73 A N -0.555 122.141 122.820 -0.205 0.000 1.873 73 A HA -0.172 4.148 4.320 -0.000 0.000 0.215 73 A C 1.728 179.241 177.584 -0.118 0.000 1.186 73 A CA 1.343 53.207 52.037 -0.288 0.000 0.616 73 A CB -0.799 17.898 19.000 -0.504 0.000 0.823 73 A HN 0.408 nan 8.150 nan 0.000 0.442 74 Y N 0.774 121.084 120.300 0.017 0.000 2.200 74 Y HA -0.145 4.405 4.550 -0.000 0.000 0.290 74 Y C 2.222 178.109 175.900 -0.021 0.000 1.137 74 Y CA 0.861 58.927 58.100 -0.057 0.000 1.163 74 Y CB -0.820 37.595 38.460 -0.076 0.000 0.988 74 Y HN 0.300 nan 8.280 nan 0.000 0.518 75 D N 0.131 120.737 120.400 0.344 0.000 2.104 75 D HA -0.179 4.461 4.640 -0.000 0.000 0.194 75 D C 2.140 178.559 176.300 0.199 0.000 0.994 75 D CA 1.425 55.627 54.000 0.337 0.000 0.830 75 D CB -0.267 40.711 40.800 0.296 0.000 0.959 75 D HN 0.271 nan 8.370 nan 0.000 0.452 76 K N 0.545 121.027 120.400 0.136 0.000 2.009 76 K HA -0.153 4.167 4.320 -0.000 0.000 0.210 76 K C 2.182 178.829 176.600 0.078 0.000 1.049 76 K CA 1.869 58.211 56.287 0.091 0.000 0.929 76 K CB -0.034 32.508 32.500 0.069 0.000 0.714 76 K HN 0.162 nan 8.250 nan 0.000 0.440 77 S N -0.711 115.032 115.700 0.072 0.000 2.402 77 S HA -0.181 4.288 4.470 -0.000 0.000 0.229 77 S C 1.999 176.636 174.600 0.062 0.000 1.021 77 S CA 1.326 59.562 58.200 0.060 0.000 0.974 77 S CB -0.472 62.754 63.200 0.044 0.000 0.800 77 S HN 0.515 nan 8.310 nan 0.000 0.484 78 H N 1.878 120.926 119.070 -0.037 0.000 2.355 78 H HA 0.232 4.788 4.556 -0.000 0.000 0.303 78 H C 1.814 177.139 175.328 -0.005 0.000 1.061 78 H CA 1.992 57.999 56.048 -0.068 0.000 1.368 78 H CB -0.425 29.232 29.762 -0.174 0.000 1.412 78 H HN 0.557 nan 8.280 nan 0.000 0.523 79 N N -0.682 118.023 118.700 0.008 0.000 2.349 79 N HA -0.035 4.705 4.740 -0.000 0.000 0.180 79 N C 1.755 177.247 175.510 -0.029 0.000 1.024 79 N CA 0.655 53.685 53.050 -0.034 0.000 0.869 79 N CB 0.246 38.780 38.487 0.079 0.000 1.022 79 N HN 0.344 nan 8.380 nan 0.000 0.433 80 E N 1.004 121.211 120.200 0.011 0.000 2.042 80 E HA 0.023 4.373 4.350 -0.000 0.000 0.189 80 E C 1.599 178.198 176.600 -0.001 0.000 0.974 80 E CA 0.640 57.044 56.400 0.008 0.000 0.806 80 E CB 0.175 29.889 29.700 0.023 0.000 0.769 80 E HN 0.250 nan 8.360 nan 0.000 0.451 81 L N 0.295 121.526 121.223 0.014 0.000 2.446 81 L HA 0.069 4.409 4.340 -0.000 0.000 0.219 81 L C 0.550 177.420 176.870 0.001 0.000 1.116 81 L CA 0.309 55.164 54.840 0.026 0.000 0.844 81 L CB -0.039 42.062 42.059 0.071 0.000 0.970 81 L HN 0.074 nan 8.230 nan 0.000 0.457 82 K N -0.168 120.208 120.400 -0.039 0.000 3.096 82 K HA -0.175 4.145 4.320 -0.000 0.000 0.266 82 K C 0.398 176.969 176.600 -0.049 0.000 1.043 82 K CA 0.408 56.647 56.287 -0.081 0.000 0.758 82 K CB -1.853 30.602 32.500 -0.075 0.000 1.260 82 K HN 0.356 nan 8.250 nan 0.000 0.481 83 A N 0.522 123.332 122.820 -0.017 0.000 2.429 83 A HA 0.270 4.590 4.320 -0.000 0.000 0.242 83 A C 1.436 179.007 177.584 -0.021 0.000 1.088 83 A CA 0.430 52.474 52.037 0.012 0.000 0.784 83 A CB 0.372 19.393 19.000 0.035 0.000 1.038 83 A HN 0.321 nan 8.150 nan 0.000 0.501 84 S N -1.021 114.671 115.700 -0.013 0.000 2.425 84 S HA 0.110 4.580 4.470 -0.000 0.000 0.225 84 S C -0.254 174.170 174.600 -0.293 0.000 1.024 84 S CA 0.990 59.112 58.200 -0.129 0.000 0.951 84 S CB -0.192 62.968 63.200 -0.066 0.000 0.796 84 S HN 0.595 nan 8.310 nan 0.000 0.498 85 Y N -0.059 120.207 120.300 -0.057 0.000 2.462 85 Y HA 0.541 5.091 4.550 -0.000 0.000 0.346 85 Y C -0.468 175.384 175.900 -0.080 0.000 0.976 85 Y CA -1.075 56.986 58.100 -0.065 0.000 1.044 85 Y CB 1.126 39.584 38.460 -0.004 0.000 1.230 85 Y HN -0.046 nan 8.280 nan 0.000 0.455 86 I N 3.206 123.788 120.570 0.020 0.000 2.307 86 I HA 0.199 4.369 4.170 -0.000 0.000 0.289 86 I C -0.155 176.030 176.117 0.113 0.000 1.021 86 I CA -0.457 60.806 61.300 -0.062 0.000 1.224 86 I CB 0.844 38.599 38.000 -0.408 0.000 1.376 86 I HN 0.493 nan 8.210 nan 0.000 0.470 87 E N 7.976 128.290 120.200 0.190 0.000 2.174 87 E HA 0.491 4.841 4.350 -0.000 0.000 0.282 87 E C -1.178 175.636 176.600 0.356 0.000 0.992 87 E CA -0.561 56.006 56.400 0.279 0.000 0.803 87 E CB 1.427 31.281 29.700 0.256 0.000 1.090 87 E HN 0.475 nan 8.360 nan 0.000 0.396 88 I N 3.773 124.534 120.570 0.319 0.000 2.466 88 I HA 0.202 4.372 4.170 -0.000 0.000 0.289 88 I C -0.572 175.628 176.117 0.138 0.000 1.026 88 I CA -0.779 60.672 61.300 0.252 0.000 1.078 88 I CB 1.880 39.943 38.000 0.106 0.000 1.249 88 I HN 0.227 nan 8.210 nan 0.000 0.429 89 D N 7.365 127.729 120.400 -0.060 0.000 2.193 89 D HA 0.447 5.087 4.640 -0.000 0.000 0.244 89 D C -0.415 175.784 176.300 -0.169 0.000 1.064 89 D CA -0.249 53.710 54.000 -0.068 0.000 0.845 89 D CB 2.295 43.095 40.800 0.001 0.000 1.148 89 D HN 0.275 nan 8.370 nan 0.000 0.464 90 L N 2.683 123.857 121.223 -0.083 0.000 2.276 90 L HA 0.219 4.558 4.340 -0.000 0.000 0.286 90 L C 0.678 177.463 176.870 -0.142 0.000 1.061 90 L CA -0.557 54.211 54.840 -0.119 0.000 0.807 90 L CB 0.879 42.885 42.059 -0.089 0.000 1.177 90 L HN 0.113 nan 8.230 nan 0.000 0.429 91 Q N 3.178 122.851 119.800 -0.212 0.000 2.699 91 Q HA 0.605 4.945 4.340 -0.000 0.000 0.240 91 Q C -0.826 174.838 176.000 -0.560 0.000 1.033 91 Q CA -0.848 54.750 55.803 -0.341 0.000 0.938 91 Q CB 2.364 31.029 28.738 -0.121 0.000 1.312 91 Q HN 0.455 nan 8.270 nan 0.000 0.507 92 R N 0.167 120.214 120.500 -0.755 0.000 2.564 92 R HA 0.351 4.691 4.340 -0.000 0.000 0.284 92 R C -0.555 175.655 176.300 -0.151 0.000 1.031 92 R CA -0.121 55.683 56.100 -0.493 0.000 0.904 92 R CB 1.473 31.360 30.300 -0.689 0.000 1.199 92 R HN 0.848 nan 8.270 nan 0.000 0.443 93 T N -0.136 114.400 114.554 -0.030 0.000 2.726 93 T HA 0.086 4.436 4.350 -0.000 0.000 0.294 93 T C 1.214 175.965 174.700 0.086 0.000 1.013 93 T CA -0.465 61.678 62.100 0.072 0.000 0.996 93 T CB 1.009 69.950 68.868 0.122 0.000 1.016 93 T HN 0.712 nan 8.240 nan 0.000 0.529 94 K N 0.396 120.862 120.400 0.110 0.000 2.074 94 K HA -0.175 4.145 4.320 -0.000 0.000 0.209 94 K C 1.156 177.793 176.600 0.062 0.000 1.048 94 K CA 2.004 58.342 56.287 0.085 0.000 0.926 94 K CB -0.350 32.194 32.500 0.074 0.000 0.713 94 K HN 0.850 nan 8.250 nan 0.000 0.444 95 D N -1.754 118.694 120.400 0.080 0.000 2.358 95 D HA 0.095 4.735 4.640 -0.000 0.000 0.224 95 D C 0.774 177.044 176.300 -0.050 0.000 1.123 95 D CA 0.560 54.592 54.000 0.052 0.000 0.833 95 D CB 0.419 41.283 40.800 0.107 0.000 0.946 95 D HN 0.377 nan 8.370 nan 0.000 0.505 96 G N 0.250 109.018 108.800 -0.054 0.000 2.159 96 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.227 96 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.227 96 G C -0.152 174.614 174.900 -0.224 0.000 0.986 96 G CA -0.408 44.606 45.100 -0.144 0.000 0.651 96 G HN 0.538 nan 8.290 nan 0.000 0.523 97 H N 0.206 119.250 119.070 -0.043 0.000 2.580 97 H HA 0.384 4.939 4.556 -0.000 0.000 0.322 97 H C 0.981 176.248 175.328 -0.101 0.000 1.082 97 H CA -0.249 55.767 56.048 -0.054 0.000 1.383 97 H CB 1.012 30.755 29.762 -0.031 0.000 1.450 97 H HN 0.169 nan 8.280 nan 0.000 0.505 98 L N 4.338 125.555 121.223 -0.010 0.000 2.418 98 L HA 0.103 4.443 4.340 -0.000 0.000 0.274 98 L C 0.588 177.425 176.870 -0.055 0.000 1.135 98 L CA -0.197 54.594 54.840 -0.083 0.000 0.870 98 L CB 0.238 42.247 42.059 -0.083 0.000 1.154 98 L HN 0.324 nan 8.230 nan 0.000 0.462 99 V N 0.710 120.562 119.914 -0.104 0.000 3.040 99 V HA 0.853 4.973 4.120 -0.000 0.000 0.312 99 V C -0.055 175.959 176.094 -0.134 0.000 1.115 99 V CA -0.979 61.263 62.300 -0.096 0.000 0.998 99 V CB 1.835 33.602 31.823 -0.094 0.000 1.042 99 V HN 0.742 nan 8.190 nan 0.000 0.433 100 A N 4.862 127.606 122.820 -0.127 0.000 2.310 100 A HA 0.845 5.165 4.320 -0.000 0.000 0.300 100 A C -0.370 177.046 177.584 -0.281 0.000 1.269 100 A CA -0.298 51.605 52.037 -0.223 0.000 0.909 100 A CB -0.015 18.950 19.000 -0.058 0.000 1.144 100 A HN 1.343 nan 8.150 nan 0.000 0.540 101 M N 1.828 121.214 119.600 -0.357 0.000 2.426 101 M HA 0.252 4.732 4.480 -0.000 0.000 0.289 101 M C 0.088 176.314 176.300 -0.123 0.000 1.168 101 M CA -0.524 54.662 55.300 -0.191 0.000 0.933 101 M CB 1.680 34.206 32.600 -0.125 0.000 1.750 101 M HN 0.968 nan 8.290 nan 0.000 0.494 102 H N 1.387 120.456 119.070 -0.002 0.000 2.343 102 H HA 0.186 4.742 4.556 -0.000 0.000 0.303 102 H C -0.377 174.942 175.328 -0.015 0.000 1.068 102 H CA 1.742 57.811 56.048 0.034 0.000 1.359 102 H CB 0.508 30.322 29.762 0.086 0.000 1.402 102 H HN 0.569 nan 8.280 nan 0.000 0.515 103 D N 0.187 120.514 120.400 -0.120 0.000 2.312 103 D HA 0.030 4.670 4.640 -0.000 0.000 0.248 103 D C 0.865 177.097 176.300 -0.113 0.000 1.086 103 D CA -0.169 53.729 54.000 -0.169 0.000 0.948 103 D CB 1.024 41.769 40.800 -0.093 0.000 1.162 103 D HN 0.451 nan 8.370 nan 0.000 0.446 104 E N -0.516 119.629 120.200 -0.091 0.000 2.338 104 E HA -0.051 4.299 4.350 -0.000 0.000 0.197 104 E C 0.561 177.151 176.600 -0.016 0.000 1.007 104 E CA 0.690 57.077 56.400 -0.022 0.000 0.849 104 E CB 0.219 29.893 29.700 -0.043 0.000 0.774 104 E HN 0.501 nan 8.360 nan 0.000 0.506 105 T N -2.423 112.097 114.554 -0.056 0.000 2.940 105 T HA 0.286 4.636 4.350 -0.000 0.000 0.288 105 T C 1.067 175.700 174.700 -0.112 0.000 1.033 105 T CA -0.681 61.382 62.100 -0.061 0.000 1.033 105 T CB 1.953 70.774 68.868 -0.078 0.000 1.079 105 T HN -0.075 nan 8.240 nan 0.000 0.496 106 V N -0.494 119.345 119.914 -0.126 0.000 3.573 106 V HA 0.088 4.208 4.120 -0.000 0.000 0.270 106 V C 1.661 177.642 176.094 -0.188 0.000 1.221 106 V CA 0.425 62.611 62.300 -0.191 0.000 1.163 106 V CB -1.431 30.212 31.823 -0.300 0.000 0.847 106 V HN 0.693 nan 8.190 nan 0.000 0.468 107 N N 2.007 120.576 118.700 -0.218 0.000 2.069 107 N HA -0.172 4.568 4.740 -0.000 0.000 0.191 107 N C 1.909 177.281 175.510 -0.229 0.000 1.031 107 N CA 2.235 55.091 53.050 -0.324 0.000 0.852 107 N CB -0.516 37.660 38.487 -0.519 0.000 1.018 107 N HN 0.599 nan 8.380 nan 0.000 0.423 108 R N 0.091 120.439 120.500 -0.252 0.000 2.073 108 R HA -0.015 4.325 4.340 -0.000 0.000 0.229 108 R C 0.890 176.881 176.300 -0.516 0.000 1.120 108 R CA 1.688 57.620 56.100 -0.281 0.000 0.967 108 R CB -0.075 30.067 30.300 -0.263 0.000 0.862 108 R HN 0.421 nan 8.270 nan 0.000 0.436 109 T N -2.308 111.837 114.554 -0.681 0.000 3.129 109 T HA 0.159 4.509 4.350 -0.000 0.000 0.267 109 T C 0.296 174.631 174.700 -0.609 0.000 1.018 109 T CA -0.037 61.285 62.100 -1.298 0.000 0.903 109 T CB 0.430 68.655 68.868 -1.071 0.000 1.067 109 T HN 0.293 nan 8.240 nan 0.000 0.549 110 T N -0.662 113.748 114.554 -0.240 0.000 2.804 110 T HA 0.432 4.782 4.350 -0.000 0.000 0.290 110 T C 0.093 174.840 174.700 0.079 0.000 1.099 110 T CA -0.680 61.405 62.100 -0.026 0.000 1.011 110 T CB 1.351 70.176 68.868 -0.072 0.000 1.291 110 T HN 0.018 nan 8.240 nan 0.000 0.523 111 N N -0.385 118.379 118.700 0.106 0.000 2.362 111 N HA 0.276 5.016 4.740 -0.000 0.000 0.211 111 N C 0.405 175.994 175.510 0.132 0.000 1.170 111 N CA -0.357 52.767 53.050 0.123 0.000 0.828 111 N CB -0.077 38.477 38.487 0.113 0.000 1.034 111 N HN 0.911 nan 8.380 nan 0.000 0.475 112 G N -1.254 107.633 108.800 0.145 0.000 2.685 112 G HA2 0.493 4.453 3.960 -0.000 0.000 0.298 112 G HA3 0.493 4.453 3.960 -0.000 0.000 0.298 112 G C -1.469 173.644 174.900 0.356 0.000 1.277 112 G CA -0.585 44.650 45.100 0.224 0.000 0.986 112 G HN 0.330 nan 8.290 nan 0.000 0.487 113 H N -1.422 117.739 119.070 0.151 0.000 2.797 113 H HA 0.625 5.181 4.556 -0.000 0.000 0.372 113 H C 0.328 175.790 175.328 0.224 0.000 1.168 113 H CA -0.041 56.080 56.048 0.122 0.000 1.163 113 H CB 2.318 32.125 29.762 0.074 0.000 1.778 113 H HN 1.235 nan 8.280 nan 0.000 0.551 114 G N 1.369 110.308 108.800 0.232 0.000 2.479 114 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.686 114 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.686 114 G C -1.313 173.706 174.900 0.199 0.000 1.295 114 G CA -1.058 44.172 45.100 0.218 0.000 0.922 114 G HN 0.473 nan 8.290 nan 0.000 0.582 115 K N -0.028 120.470 120.400 0.164 0.000 2.326 115 K HA 0.384 4.704 4.320 -0.000 0.000 0.275 115 K C 1.642 178.379 176.600 0.228 0.000 1.018 115 K CA -0.188 56.179 56.287 0.134 0.000 0.962 115 K CB 1.696 34.251 32.500 0.092 0.000 0.953 115 K HN 0.333 nan 8.250 nan 0.000 0.475 116 V N 2.497 122.493 119.914 0.138 0.000 2.392 116 V HA -0.281 3.839 4.120 -0.000 0.000 0.249 116 V C 2.160 178.371 176.094 0.194 0.000 1.059 116 V CA 2.260 64.629 62.300 0.114 0.000 1.051 116 V CB -0.834 31.004 31.823 0.026 0.000 0.658 116 V HN 0.893 nan 8.190 nan 0.000 0.455 117 E N -0.167 120.155 120.200 0.204 0.000 2.472 117 E HA -0.208 4.142 4.350 -0.000 0.000 0.200 117 E C 1.088 177.775 176.600 0.145 0.000 1.046 117 E CA 1.260 57.776 56.400 0.193 0.000 0.871 117 E CB -0.235 29.612 29.700 0.246 0.000 0.806 117 E HN 0.522 nan 8.360 nan 0.000 0.533 118 D N -0.288 120.207 120.400 0.159 0.000 2.349 118 D HA 0.030 4.670 4.640 -0.000 0.000 0.215 118 D C -0.612 175.696 176.300 0.014 0.000 1.016 118 D CA 0.369 54.412 54.000 0.073 0.000 0.870 118 D CB 0.085 40.903 40.800 0.030 0.000 0.917 118 D HN 0.235 nan 8.370 nan 0.000 0.524 119 Y N 0.897 121.216 120.300 0.032 0.000 2.323 119 Y HA 0.194 4.744 4.550 -0.000 0.000 0.331 119 Y C 1.354 177.274 175.900 0.033 0.000 1.092 119 Y CA -0.864 57.253 58.100 0.027 0.000 1.150 119 Y CB 1.045 39.517 38.460 0.020 0.000 1.200 119 Y HN -0.233 nan 8.280 nan 0.000 0.472 120 T N 0.087 114.727 114.554 0.144 0.000 2.766 120 T HA 0.040 4.390 4.350 -0.000 0.000 0.295 120 T C 1.028 175.810 174.700 0.137 0.000 1.024 120 T CA -0.685 61.491 62.100 0.127 0.000 1.018 120 T CB 0.730 69.648 68.868 0.083 0.000 1.002 120 T HN 0.654 nan 8.240 nan 0.000 0.532 121 L N 0.464 121.746 121.223 0.097 0.000 2.046 121 L HA 0.034 4.374 4.340 -0.000 0.000 0.208 121 L C 2.116 178.988 176.870 0.003 0.000 1.077 121 L CA 1.986 56.828 54.840 0.004 0.000 0.747 121 L CB -1.191 40.755 42.059 -0.188 0.000 0.896 121 L HN 0.893 nan 8.230 nan 0.000 0.432 122 D N -0.686 119.726 120.400 0.020 0.000 2.104 122 D HA -0.218 4.422 4.640 -0.000 0.000 0.194 122 D C 2.058 178.396 176.300 0.064 0.000 0.994 122 D CA 1.602 55.619 54.000 0.029 0.000 0.830 122 D CB 0.066 40.883 40.800 0.029 0.000 0.959 122 D HN 0.495 nan 8.370 nan 0.000 0.452 123 E N -0.541 119.723 120.200 0.105 0.000 2.153 123 E HA -0.147 4.203 4.350 -0.000 0.000 0.194 123 E C 1.898 178.660 176.600 0.270 0.000 0.988 123 E CA 0.338 56.846 56.400 0.179 0.000 0.811 123 E CB 0.030 29.833 29.700 0.173 0.000 0.746 123 E HN 0.231 nan 8.360 nan 0.000 0.466 124 L N 0.917 122.260 121.223 0.200 0.000 2.179 124 L HA -0.078 4.262 4.340 -0.000 0.000 0.208 124 L C 1.677 178.537 176.870 -0.016 0.000 1.096 124 L CA 1.363 56.215 54.840 0.020 0.000 0.779 124 L CB 0.147 42.183 42.059 -0.039 0.000 0.922 124 L HN -0.161 nan 8.230 nan 0.000 0.443 125 K N -0.389 120.017 120.400 0.011 0.000 2.504 125 K HA -0.017 4.303 4.320 -0.000 0.000 0.195 125 K C 1.622 178.239 176.600 0.028 0.000 1.036 125 K CA 0.414 56.704 56.287 0.005 0.000 0.984 125 K CB 0.026 32.527 32.500 0.001 0.000 0.788 125 K HN 0.422 nan 8.250 nan 0.000 0.488 126 Q N 0.115 119.945 119.800 0.051 0.000 2.424 126 Q HA 0.143 4.483 4.340 -0.000 0.000 0.204 126 Q C 0.891 176.927 176.000 0.060 0.000 0.933 126 Q CA 0.178 56.017 55.803 0.061 0.000 0.929 126 Q CB 0.046 28.829 28.738 0.076 0.000 1.037 126 Q HN 0.284 nan 8.270 nan 0.000 0.511 127 L N 1.460 122.708 121.223 0.042 0.000 2.452 127 L HA 0.111 4.451 4.340 -0.000 0.000 0.267 127 L C 0.495 177.389 176.870 0.040 0.000 1.188 127 L CA -0.308 54.550 54.840 0.030 0.000 0.821 127 L CB 0.331 42.363 42.059 -0.044 0.000 1.102 127 L HN -0.067 nan 8.230 nan 0.000 0.470 128 D N 1.422 121.861 120.400 0.065 0.000 2.412 128 D HA 0.322 4.962 4.640 -0.000 0.000 0.224 128 D C 0.077 176.457 176.300 0.133 0.000 1.093 128 D CA -0.372 53.687 54.000 0.097 0.000 0.850 128 D CB 1.739 42.608 40.800 0.114 0.000 1.046 128 D HN 0.538 nan 8.370 nan 0.000 0.507 129 A N 2.673 125.570 122.820 0.127 0.000 2.462 129 A HA 0.506 4.826 4.320 -0.000 0.000 0.261 129 A C 1.213 179.022 177.584 0.376 0.000 1.323 129 A CA 0.298 52.443 52.037 0.179 0.000 0.913 129 A CB 0.220 19.250 19.000 0.051 0.000 1.028 129 A HN 0.590 nan 8.150 nan 0.000 0.511 130 G N -1.864 107.138 108.800 0.337 0.000 2.532 130 G HA2 0.104 4.064 3.960 -0.000 0.000 0.198 130 G HA3 0.104 4.064 3.960 -0.000 0.000 0.198 130 G C 1.328 176.293 174.900 0.108 0.000 1.301 130 G CA 0.930 46.133 45.100 0.173 0.000 0.651 130 G HN 0.325 nan 8.290 nan 0.000 0.972 131 S N 1.271 117.086 115.700 0.191 0.000 2.399 131 S HA -0.096 4.374 4.470 -0.000 0.000 0.231 131 S C 1.991 176.671 174.600 0.134 0.000 1.022 131 S CA 1.371 59.664 58.200 0.154 0.000 0.983 131 S CB -0.463 62.829 63.200 0.153 0.000 0.803 131 S HN 0.725 nan 8.310 nan 0.000 0.480 132 W N 1.153 122.533 121.300 0.134 0.000 2.331 132 W HA -0.199 4.461 4.660 -0.000 0.000 0.291 132 W C 1.689 178.294 176.519 0.144 0.000 1.214 132 W CA 0.703 58.115 57.345 0.112 0.000 1.228 132 W CB -1.145 28.371 29.460 0.093 0.000 1.135 132 W HN 0.355 nan 8.180 nan 0.000 0.537 133 F N 3.079 122.306 119.950 -1.206 0.000 2.234 133 F HA -0.068 4.459 4.527 -0.000 0.000 0.296 133 F C 2.148 177.753 175.800 -0.324 0.000 1.089 133 F CA 1.935 59.234 58.000 -1.168 0.000 1.343 133 F CB -0.687 37.575 39.000 -1.231 0.000 1.040 133 F HN -0.300 nan 8.300 nan 0.000 0.498 134 N N 1.051 119.768 118.700 0.027 0.000 2.104 134 N HA -0.222 4.518 4.740 -0.000 0.000 0.190 134 N C 1.854 177.337 175.510 -0.044 0.000 1.024 134 N CA 1.402 54.502 53.050 0.083 0.000 0.853 134 N CB -0.520 38.051 38.487 0.139 0.000 1.008 134 N HN 0.368 nan 8.380 nan 0.000 0.424 135 K N 1.089 121.452 120.400 -0.061 0.000 2.026 135 K HA -0.108 4.212 4.320 -0.000 0.000 0.208 135 K C 1.950 178.444 176.600 -0.175 0.000 1.048 135 K CA 1.282 57.528 56.287 -0.070 0.000 0.929 135 K CB 0.016 32.517 32.500 0.000 0.000 0.713 135 K HN 0.014 nan 8.250 nan 0.000 0.439 136 K N -0.685 119.525 120.400 -0.316 0.000 2.103 136 K HA -0.100 4.220 4.320 -0.000 0.000 0.204 136 K C -0.095 176.011 176.600 -0.824 0.000 1.052 136 K CA 1.068 57.004 56.287 -0.584 0.000 0.945 136 K CB 0.187 32.258 32.500 -0.714 0.000 0.722 136 K HN 0.095 nan 8.250 nan 0.000 0.443 137 Y N -0.214 119.818 120.300 -0.447 0.000 2.658 137 Y HA 0.293 4.843 4.550 -0.000 0.000 0.362 137 Y C -2.230 173.529 175.900 -0.236 0.000 1.017 137 Y CA -2.566 55.298 58.100 -0.393 0.000 1.134 137 Y CB 1.311 39.394 38.460 -0.630 0.000 1.144 137 Y HN 0.122 nan 8.280 nan 0.000 0.655 138 P HA -0.193 nan 4.420 nan 0.000 0.220 138 P C 1.417 178.704 177.300 -0.022 0.000 1.148 138 P CA 1.401 64.483 63.100 -0.032 0.000 0.803 138 P CB 0.367 32.038 31.700 -0.049 0.000 0.782 139 K N -0.912 119.433 120.400 -0.092 0.000 2.103 139 K HA -0.172 4.148 4.320 -0.000 0.000 0.207 139 K C 1.101 177.617 176.600 -0.141 0.000 1.048 139 K CA 1.762 57.933 56.287 -0.194 0.000 0.930 139 K CB -1.318 30.948 32.500 -0.391 0.000 0.716 139 K HN 0.227 nan 8.250 nan 0.000 0.444 140 Y N 1.264 121.675 120.300 0.186 0.000 2.458 140 Y HA 0.381 4.930 4.550 -0.000 0.000 0.256 140 Y C 1.110 177.240 175.900 0.384 0.000 1.159 140 Y CA -0.812 57.478 58.100 0.316 0.000 1.261 140 Y CB -0.207 38.556 38.460 0.504 0.000 1.119 140 Y HN 0.072 nan 8.280 nan 0.000 0.524 141 A N 1.418 124.455 122.820 0.361 0.000 2.561 141 A HA 0.312 4.632 4.320 -0.000 0.000 0.234 141 A C 0.338 177.974 177.584 0.086 0.000 1.055 141 A CA 0.289 52.492 52.037 0.277 0.000 0.756 141 A CB 0.003 19.086 19.000 0.137 0.000 0.986 141 A HN 0.487 nan 8.150 nan 0.000 0.505 142 R N 0.691 121.145 120.500 -0.076 0.000 2.626 142 R HA 0.509 4.849 4.340 -0.000 0.000 0.274 142 R C 0.831 177.000 176.300 -0.218 0.000 1.031 142 R CA 0.053 55.947 56.100 -0.343 0.000 0.898 142 R CB 1.664 31.373 30.300 -0.985 0.000 1.222 142 R HN 0.830 nan 8.270 nan 0.000 0.455 143 A N 0.860 123.599 122.820 -0.135 0.000 1.969 143 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 143 A C 1.583 179.147 177.584 -0.035 0.000 1.169 143 A CA 1.934 53.941 52.037 -0.050 0.000 0.635 143 A CB -0.414 18.567 19.000 -0.032 0.000 0.810 143 A HN 0.734 nan 8.150 nan 0.000 0.445 144 S N -1.632 114.008 115.700 -0.099 0.000 2.603 144 S HA -0.048 4.422 4.470 -0.000 0.000 0.229 144 S C 1.390 176.053 174.600 0.106 0.000 0.972 144 S CA 0.616 58.803 58.200 -0.022 0.000 0.935 144 S CB -0.607 62.563 63.200 -0.050 0.000 0.769 144 S HN 0.515 nan 8.310 nan 0.000 0.536 145 Y N 2.062 122.376 120.300 0.023 0.000 2.519 145 Y HA 0.339 4.889 4.550 -0.000 0.000 0.287 145 Y C 1.153 177.072 175.900 0.032 0.000 1.128 145 Y CA -0.786 57.318 58.100 0.006 0.000 1.282 145 Y CB -0.399 38.050 38.460 -0.018 0.000 1.027 145 Y HN 0.216 nan 8.280 nan 0.000 0.551 146 K N 1.425 121.934 120.400 0.182 0.000 2.355 146 K HA -0.079 4.241 4.320 -0.000 0.000 0.270 146 K C 0.541 177.212 176.600 0.118 0.000 1.003 146 K CA -0.286 56.082 56.287 0.135 0.000 0.957 146 K CB 0.234 32.792 32.500 0.097 0.000 0.939 146 K HN 0.105 nan 8.250 nan 0.000 0.482 147 N N 0.583 119.349 118.700 0.110 0.000 2.712 147 N HA -0.234 4.506 4.740 -0.000 0.000 0.263 147 N C -0.779 174.789 175.510 0.096 0.000 0.954 147 N CA 0.711 53.819 53.050 0.098 0.000 0.812 147 N CB -0.470 38.065 38.487 0.080 0.000 0.912 147 N HN 0.685 nan 8.380 nan 0.000 0.551 148 A N 0.882 123.766 122.820 0.107 0.000 2.445 148 A HA 0.276 4.595 4.320 -0.000 0.000 0.242 148 A C 0.651 178.263 177.584 0.047 0.000 1.075 148 A CA 0.243 52.330 52.037 0.084 0.000 0.777 148 A CB 0.578 19.617 19.000 0.065 0.000 1.013 148 A HN 0.251 nan 8.150 nan 0.000 0.493 149 K N 0.828 121.231 120.400 0.005 0.000 2.156 149 K HA 0.465 4.785 4.320 -0.000 0.000 0.250 149 K C -0.721 175.805 176.600 -0.123 0.000 0.955 149 K CA -0.779 55.486 56.287 -0.037 0.000 0.855 149 K CB 1.721 34.213 32.500 -0.013 0.000 1.101 149 K HN 0.374 nan 8.250 nan 0.000 0.434 150 V N 4.764 124.609 119.914 -0.114 0.000 2.439 150 V HA 0.113 4.233 4.120 -0.000 0.000 0.271 150 V C -1.955 174.025 176.094 -0.191 0.000 1.040 150 V CA -1.265 60.947 62.300 -0.147 0.000 1.002 150 V CB 0.405 32.151 31.823 -0.129 0.000 1.000 150 V HN 0.583 nan 8.190 nan 0.000 0.477 151 P HA 0.275 nan 4.420 nan 0.000 0.284 151 P C -0.073 177.165 177.300 -0.103 0.000 1.253 151 P CA -0.268 62.653 63.100 -0.299 0.000 0.800 151 P CB 0.897 32.273 31.700 -0.539 0.000 0.961 152 T N 0.122 114.655 114.554 -0.036 0.000 2.899 152 T HA 0.084 4.434 4.350 -0.000 0.000 0.295 152 T C 1.257 175.968 174.700 0.018 0.000 1.033 152 T CA -0.610 61.486 62.100 -0.006 0.000 1.084 152 T CB 0.290 69.163 68.868 0.008 0.000 0.979 152 T HN 0.183 nan 8.240 nan 0.000 0.532 153 L N 1.481 122.698 121.223 -0.011 0.000 2.089 153 L HA -0.074 4.265 4.340 -0.000 0.000 0.213 153 L C 2.088 178.912 176.870 -0.076 0.000 1.079 153 L CA 2.403 57.216 54.840 -0.044 0.000 0.758 153 L CB -1.157 40.863 42.059 -0.065 0.000 0.891 153 L HN 0.998 nan 8.230 nan 0.000 0.433 154 D N -1.147 119.241 120.400 -0.020 0.000 2.144 154 D HA -0.193 4.447 4.640 -0.000 0.000 0.200 154 D C 1.986 178.265 176.300 -0.036 0.000 0.978 154 D CA 1.276 55.271 54.000 -0.008 0.000 0.833 154 D CB 0.012 40.888 40.800 0.126 0.000 0.961 154 D HN 0.538 nan 8.370 nan 0.000 0.470 155 E N -0.359 119.879 120.200 0.064 0.000 2.153 155 E HA -0.123 4.227 4.350 -0.000 0.000 0.194 155 E C 2.169 178.864 176.600 0.158 0.000 0.988 155 E CA 0.651 57.140 56.400 0.149 0.000 0.811 155 E CB 0.051 29.954 29.700 0.338 0.000 0.746 155 E HN 0.463 nan 8.360 nan 0.000 0.466 156 I N 0.717 121.395 120.570 0.180 0.000 2.193 156 I HA -0.253 3.917 4.170 -0.000 0.000 0.240 156 I C 2.227 178.393 176.117 0.082 0.000 1.084 156 I CA 0.909 62.369 61.300 0.267 0.000 1.365 156 I CB -0.181 37.930 38.000 0.185 0.000 1.064 156 I HN 0.090 nan 8.210 nan 0.000 0.410 157 L N 0.394 121.473 121.223 -0.239 0.000 2.083 157 L HA -0.221 4.119 4.340 -0.000 0.000 0.209 157 L C 2.557 179.225 176.870 -0.337 0.000 1.083 157 L CA 1.383 55.931 54.840 -0.487 0.000 0.752 157 L CB -0.603 40.889 42.059 -0.945 0.000 0.899 157 L HN 0.276 nan 8.230 nan 0.000 0.433 158 E N 0.664 120.674 120.200 -0.316 0.000 2.047 158 E HA -0.249 4.101 4.350 -0.000 0.000 0.191 158 E C 2.318 178.851 176.600 -0.112 0.000 0.987 158 E CA 1.192 57.559 56.400 -0.056 0.000 0.799 158 E CB -0.006 29.720 29.700 0.043 0.000 0.752 158 E HN 0.221 nan 8.360 nan 0.000 0.449 159 R N -1.279 119.064 120.500 -0.262 0.000 2.066 159 R HA -0.144 4.196 4.340 -0.000 0.000 0.232 159 R C 1.710 177.677 176.300 -0.555 0.000 1.131 159 R CA 1.757 57.532 56.100 -0.542 0.000 0.955 159 R CB -0.242 29.477 30.300 -0.968 0.000 0.851 159 R HN 0.294 nan 8.270 nan 0.000 0.432 160 Y N -0.571 119.728 120.300 -0.002 0.000 2.503 160 Y HA 0.328 4.878 4.550 -0.000 0.000 0.278 160 Y C 1.297 177.232 175.900 0.058 0.000 1.111 160 Y CA 0.502 58.583 58.100 -0.032 0.000 1.270 160 Y CB 0.075 38.407 38.460 -0.213 0.000 1.063 160 Y HN 0.387 nan 8.280 nan 0.000 0.548 161 G N 0.990 109.916 108.800 0.209 0.000 2.782 161 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.228 161 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.228 161 G C -2.076 172.986 174.900 0.270 0.000 1.372 161 G CA -0.349 44.867 45.100 0.192 0.000 0.862 161 G HN 0.097 nan 8.290 nan 0.000 0.547 162 P HA 0.098 nan 4.420 nan 0.000 0.249 162 P C 0.859 178.239 177.300 0.134 0.000 1.229 162 P CA 0.627 63.838 63.100 0.185 0.000 0.788 162 P CB 0.123 31.901 31.700 0.130 0.000 1.072 163 N N -0.191 118.622 118.700 0.188 0.000 2.325 163 N HA 0.103 4.843 4.740 -0.000 0.000 0.182 163 N C 0.976 176.667 175.510 0.300 0.000 1.088 163 N CA 0.043 53.251 53.050 0.263 0.000 0.879 163 N CB 0.162 38.756 38.487 0.178 0.000 0.983 163 N HN 0.098 nan 8.380 nan 0.000 0.471 164 A N 1.078 124.004 122.820 0.178 0.000 2.327 164 A HA 0.329 4.649 4.320 -0.000 0.000 0.255 164 A C 0.231 177.678 177.584 -0.228 0.000 1.099 164 A CA -0.076 51.898 52.037 -0.105 0.000 0.801 164 A CB 0.289 19.013 19.000 -0.460 0.000 1.062 164 A HN 0.132 nan 8.150 nan 0.000 0.496 165 N N -0.637 117.738 118.700 -0.542 0.000 2.284 165 N HA 0.522 5.261 4.740 -0.000 0.000 0.300 165 N C -1.919 173.337 175.510 -0.423 0.000 1.047 165 N CA 0.007 52.769 53.050 -0.479 0.000 0.821 165 N CB 1.519 39.483 38.487 -0.870 0.000 1.337 165 N HN 0.540 nan 8.380 nan 0.000 0.482 166 Y N 0.496 120.929 120.300 0.222 0.000 2.376 166 Y HA 0.320 4.869 4.550 -0.000 0.000 0.340 166 Y C -0.792 175.297 175.900 0.314 0.000 0.965 166 Y CA -0.783 57.455 58.100 0.229 0.000 1.078 166 Y CB 1.630 40.146 38.460 0.093 0.000 1.193 166 Y HN 0.457 nan 8.280 nan 0.000 0.452 167 Y N 4.424 124.905 120.300 0.300 0.000 2.478 167 Y HA 0.595 5.145 4.550 -0.000 0.000 0.329 167 Y C -0.795 175.204 175.900 0.165 0.000 0.967 167 Y CA -0.698 57.480 58.100 0.130 0.000 1.255 167 Y CB 0.581 39.013 38.460 -0.047 0.000 1.103 167 Y HN 0.483 nan 8.280 nan 0.000 0.497 168 I N 4.479 125.195 120.570 0.245 0.000 2.389 168 I HA 0.272 4.442 4.170 -0.000 0.000 0.288 168 I C -0.506 175.700 176.117 0.149 0.000 0.999 168 I CA -0.700 60.705 61.300 0.175 0.000 1.129 168 I CB 1.842 39.900 38.000 0.097 0.000 1.288 168 I HN 0.496 nan 8.210 nan 0.000 0.444 169 E N 5.092 125.375 120.200 0.139 0.000 2.174 169 E HA 0.377 4.727 4.350 -0.000 0.000 0.282 169 E C -0.521 176.126 176.600 0.079 0.000 0.992 169 E CA -0.501 55.968 56.400 0.115 0.000 0.803 169 E CB 1.213 30.987 29.700 0.124 0.000 1.090 169 E HN 0.689 nan 8.360 nan 0.000 0.396 170 T N 1.571 116.173 114.554 0.080 0.000 2.936 170 T HA 0.483 4.833 4.350 -0.000 0.000 0.282 170 T C 0.001 174.764 174.700 0.105 0.000 1.003 170 T CA -1.050 61.097 62.100 0.079 0.000 1.005 170 T CB 1.562 70.469 68.868 0.065 0.000 1.097 170 T HN 0.160 nan 8.240 nan 0.000 0.532 171 K N 0.778 121.249 120.400 0.119 0.000 2.210 171 K HA 0.503 4.823 4.320 -0.000 0.000 0.236 171 K C 0.305 176.952 176.600 0.079 0.000 1.016 171 K CA -0.832 55.521 56.287 0.110 0.000 0.913 171 K CB 1.141 33.720 32.500 0.130 0.000 1.141 171 K HN 0.725 nan 8.250 nan 0.000 0.462 172 S N 2.727 118.457 115.700 0.051 0.000 2.593 172 S HA -0.017 4.453 4.470 -0.000 0.000 0.300 172 S C -1.732 172.877 174.600 0.015 0.000 1.267 172 S CA -0.622 57.593 58.200 0.024 0.000 1.065 172 S CB 0.008 63.208 63.200 -0.000 0.000 0.807 172 S HN 0.280 nan 8.310 nan 0.000 0.499 173 P HA 0.033 nan 4.420 nan 0.000 0.239 173 P C 0.042 177.342 177.300 0.001 0.000 1.184 173 P CA 0.598 63.707 63.100 0.016 0.000 0.760 173 P CB 0.112 31.815 31.700 0.005 0.000 0.884 174 D N -1.589 118.798 120.400 -0.022 0.000 2.354 174 D HA -0.046 4.594 4.640 -0.000 0.000 0.209 174 D C 1.815 178.066 176.300 -0.082 0.000 1.015 174 D CA 0.367 54.343 54.000 -0.040 0.000 0.867 174 D CB -0.383 40.393 40.800 -0.039 0.000 0.933 174 D HN 0.056 nan 8.370 nan 0.000 0.520 175 V N -0.894 118.944 119.914 -0.128 0.000 2.446 175 V HA -0.013 4.107 4.120 -0.000 0.000 0.244 175 V C -0.240 175.603 176.094 -0.418 0.000 1.039 175 V CA 1.015 63.134 62.300 -0.303 0.000 1.045 175 V CB -0.205 31.388 31.823 -0.383 0.000 0.681 175 V HN 0.002 nan 8.190 nan 0.000 0.459 176 Y N 1.715 122.005 120.300 -0.016 0.000 2.787 176 Y HA 0.625 5.175 4.550 -0.000 0.000 0.352 176 Y C -2.633 173.257 175.900 -0.016 0.000 1.027 176 Y CA -3.514 54.576 58.100 -0.016 0.000 1.219 176 Y CB 0.443 38.893 38.460 -0.017 0.000 1.110 176 Y HN 0.252 nan 8.280 nan 0.000 0.614 177 P HA 0.167 nan 4.420 nan 0.000 0.264 177 P C 1.000 178.330 177.300 0.049 0.000 1.193 177 P CA 1.259 64.390 63.100 0.053 0.000 0.763 177 P CB 0.884 32.599 31.700 0.025 0.000 0.810 178 G N 3.064 111.883 108.800 0.031 0.000 2.176 178 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.253 178 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.253 178 G C 0.890 175.797 174.900 0.012 0.000 0.979 178 G CA 0.411 45.520 45.100 0.015 0.000 0.641 178 G HN 0.561 nan 8.290 nan 0.000 0.530 179 M N 0.311 119.931 119.600 0.034 0.000 2.117 179 M HA -0.002 4.478 4.480 -0.000 0.000 0.262 179 M C 2.222 178.524 176.300 0.004 0.000 1.065 179 M CA 2.801 58.110 55.300 0.014 0.000 1.114 179 M CB -0.186 32.444 32.600 0.050 0.000 1.361 179 M HN 0.258 nan 8.290 nan 0.000 0.408 180 E N 0.753 120.961 120.200 0.015 0.000 2.058 180 E HA -0.226 4.124 4.350 -0.000 0.000 0.194 180 E C 1.826 178.426 176.600 -0.001 0.000 0.997 180 E CA 2.075 58.480 56.400 0.009 0.000 0.801 180 E CB -0.211 29.495 29.700 0.010 0.000 0.746 180 E HN 0.610 nan 8.360 nan 0.000 0.450 181 E N 0.468 120.665 120.200 -0.005 0.000 2.072 181 E HA -0.166 4.184 4.350 -0.000 0.000 0.191 181 E C 2.092 178.682 176.600 -0.017 0.000 0.985 181 E CA 1.082 57.476 56.400 -0.011 0.000 0.801 181 E CB -0.074 29.619 29.700 -0.013 0.000 0.750 181 E HN 0.276 nan 8.360 nan 0.000 0.452 182 Q N -0.099 119.689 119.800 -0.021 0.000 2.061 182 Q HA -0.182 4.158 4.340 -0.000 0.000 0.204 182 Q C 2.234 178.219 176.000 -0.025 0.000 0.984 182 Q CA 1.213 56.998 55.803 -0.029 0.000 0.846 182 Q CB -0.217 28.495 28.738 -0.042 0.000 0.902 182 Q HN 0.216 nan 8.270 nan 0.000 0.421 183 L N 0.664 121.874 121.223 -0.022 0.000 1.989 183 L HA -0.188 4.152 4.340 -0.000 0.000 0.211 183 L C 1.974 178.835 176.870 -0.015 0.000 1.071 183 L CA 1.692 56.519 54.840 -0.021 0.000 0.749 183 L CB -0.583 41.468 42.059 -0.013 0.000 0.890 183 L HN 0.204 nan 8.230 nan 0.000 0.431 184 L N -0.417 120.801 121.223 -0.008 0.000 2.079 184 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 184 L C 2.665 179.529 176.870 -0.011 0.000 1.081 184 L CA 1.284 56.122 54.840 -0.004 0.000 0.752 184 L CB -0.948 41.110 42.059 -0.002 0.000 0.896 184 L HN 0.446 nan 8.230 nan 0.000 0.433 185 A N -1.270 121.540 122.820 -0.016 0.000 1.930 185 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 185 A C 2.532 180.102 177.584 -0.023 0.000 1.175 185 A CA 1.932 53.955 52.037 -0.024 0.000 0.627 185 A CB -0.540 18.444 19.000 -0.026 0.000 0.815 185 A HN 0.354 nan 8.150 nan 0.000 0.443 186 S N -0.663 115.033 115.700 -0.006 0.000 2.387 186 S HA -0.012 4.458 4.470 -0.000 0.000 0.226 186 S C 1.883 176.525 174.600 0.069 0.000 1.026 186 S CA 1.119 59.342 58.200 0.038 0.000 0.972 186 S CB -0.417 62.796 63.200 0.021 0.000 0.814 186 S HN 0.495 nan 8.310 nan 0.000 0.477 187 L N 1.051 122.276 121.223 0.003 0.000 2.109 187 L HA -0.003 4.337 4.340 -0.000 0.000 0.207 187 L C 2.659 179.521 176.870 -0.014 0.000 1.086 187 L CA 1.279 56.113 54.840 -0.010 0.000 0.760 187 L CB -0.426 41.624 42.059 -0.014 0.000 0.910 187 L HN 0.304 nan 8.230 nan 0.000 0.437 188 K N 0.953 121.335 120.400 -0.031 0.000 2.057 188 K HA -0.254 4.065 4.320 -0.000 0.000 0.207 188 K C 2.236 178.736 176.600 -0.167 0.000 1.049 188 K CA 1.553 57.804 56.287 -0.060 0.000 0.931 188 K CB -0.005 32.470 32.500 -0.041 0.000 0.714 188 K HN 0.088 nan 8.250 nan 0.000 0.440 189 K N -0.237 120.049 120.400 -0.191 0.000 2.103 189 K HA -0.181 4.139 4.320 -0.000 0.000 0.207 189 K C 1.077 177.273 176.600 -0.674 0.000 1.048 189 K CA 1.482 57.545 56.287 -0.373 0.000 0.930 189 K CB -0.046 32.263 32.500 -0.319 0.000 0.716 189 K HN 0.366 nan 8.250 nan 0.000 0.444 190 H N -0.585 118.281 119.070 -0.340 0.000 2.505 190 H HA 0.070 4.626 4.556 -0.000 0.000 0.289 190 H C -0.442 174.781 175.328 -0.175 0.000 1.052 190 H CA 0.196 56.076 56.048 -0.279 0.000 1.156 190 H CB 0.254 29.929 29.762 -0.145 0.000 1.507 190 H HN 0.352 nan 8.280 nan 0.000 0.548 191 H N -0.625 118.468 119.070 0.039 0.000 2.903 191 H HA -0.140 4.416 4.556 -0.000 0.000 0.285 191 H C 0.900 176.237 175.328 0.014 0.000 1.231 191 H CA 0.512 56.568 56.048 0.014 0.000 1.135 191 H CB -1.865 27.898 29.762 0.002 0.000 1.328 191 H HN 0.379 nan 8.280 nan 0.000 0.388 192 L N 0.008 121.278 121.223 0.079 0.000 2.693 192 L HA 0.163 4.503 4.340 -0.000 0.000 0.235 192 L C 2.168 179.077 176.870 0.065 0.000 1.127 192 L CA 0.223 55.105 54.840 0.071 0.000 0.914 192 L CB 0.339 42.443 42.059 0.075 0.000 1.193 192 L HN 0.152 nan 8.230 nan 0.000 0.502 193 L N -0.523 120.732 121.223 0.054 0.000 2.585 193 L HA 0.105 4.445 4.340 -0.000 0.000 0.226 193 L C 0.676 177.582 176.870 0.059 0.000 1.113 193 L CA -0.233 54.642 54.840 0.059 0.000 0.876 193 L CB -0.104 41.983 42.059 0.046 0.000 1.072 193 L HN 0.301 nan 8.230 nan 0.000 0.468 194 N N 0.875 119.606 118.700 0.052 0.000 2.292 194 N HA -0.189 4.551 4.740 -0.000 0.000 0.258 194 N C 0.678 176.201 175.510 0.022 0.000 1.261 194 N CA 0.564 53.635 53.050 0.035 0.000 0.845 194 N CB 0.440 38.944 38.487 0.029 0.000 1.064 194 N HN 0.016 nan 8.380 nan 0.000 0.471 195 N N 2.136 120.837 118.700 0.002 0.000 2.396 195 N HA -0.072 4.668 4.740 -0.000 0.000 0.180 195 N C 0.772 176.275 175.510 -0.012 0.000 1.028 195 N CA 0.461 53.496 53.050 -0.025 0.000 0.893 195 N CB -0.056 38.371 38.487 -0.100 0.000 0.967 195 N HN 0.576 nan 8.380 nan 0.000 0.440 196 N N 0.426 119.123 118.700 -0.005 0.000 2.244 196 N HA -0.049 4.691 4.740 -0.000 0.000 0.183 196 N C 1.163 176.692 175.510 0.032 0.000 1.016 196 N CA 0.872 53.928 53.050 0.010 0.000 0.866 196 N CB 0.202 38.689 38.487 -0.000 0.000 0.980 196 N HN 0.069 nan 8.380 nan 0.000 0.430 197 K N 0.208 120.608 120.400 -0.000 0.000 2.103 197 K HA 0.026 4.346 4.320 -0.000 0.000 0.204 197 K C 1.878 178.571 176.600 0.155 0.000 1.052 197 K CA 0.540 56.813 56.287 -0.022 0.000 0.945 197 K CB -0.313 32.116 32.500 -0.119 0.000 0.722 197 K HN 0.305 nan 8.250 nan 0.000 0.443 198 L N 1.429 122.720 121.223 0.113 0.000 2.109 198 L HA -0.116 4.224 4.340 -0.000 0.000 0.207 198 L C 2.319 179.266 176.870 0.128 0.000 1.086 198 L CA 1.188 56.106 54.840 0.130 0.000 0.760 198 L CB -0.290 41.835 42.059 0.110 0.000 0.910 198 L HN 0.224 nan 8.230 nan 0.000 0.437 199 K N -0.997 119.463 120.400 0.101 0.000 2.426 199 K HA -0.055 4.265 4.320 -0.000 0.000 0.193 199 K C 1.078 177.740 176.600 0.103 0.000 1.028 199 K CA 0.625 56.965 56.287 0.088 0.000 1.047 199 K CB -0.113 32.417 32.500 0.050 0.000 0.821 199 K HN 0.258 nan 8.250 nan 0.000 0.513 200 N N 0.662 119.449 118.700 0.145 0.000 2.238 200 N HA 0.042 4.782 4.740 -0.000 0.000 0.222 200 N C -0.089 175.482 175.510 0.100 0.000 1.133 200 N CA 0.459 53.592 53.050 0.138 0.000 0.854 200 N CB 0.653 39.240 38.487 0.168 0.000 1.041 200 N HN 0.467 nan 8.380 nan 0.000 0.510 201 G N 0.999 109.883 108.800 0.140 0.000 2.137 201 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.237 201 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.237 201 G C 0.514 175.469 174.900 0.091 0.000 1.002 201 G CA 0.021 45.200 45.100 0.132 0.000 0.702 201 G HN 0.583 nan 8.290 nan 0.000 0.515 202 H N -1.164 117.969 119.070 0.105 0.000 2.495 202 H HA 0.175 4.731 4.556 -0.000 0.000 0.287 202 H C 0.745 176.208 175.328 0.226 0.000 1.033 202 H CA 1.603 57.720 56.048 0.116 0.000 1.307 202 H CB 0.560 30.396 29.762 0.122 0.000 1.401 202 H HN 0.327 nan 8.280 nan 0.000 0.555 203 V N 2.579 122.673 119.914 0.299 0.000 2.525 203 V HA 0.209 4.329 4.120 -0.000 0.000 0.299 203 V C -0.296 175.856 176.094 0.097 0.000 1.034 203 V CA -0.548 61.886 62.300 0.224 0.000 0.863 203 V CB 2.276 34.198 31.823 0.166 0.000 0.999 203 V HN 0.128 nan 8.190 nan 0.000 0.423 204 M N 5.862 125.430 119.600 -0.052 0.000 2.243 204 M HA 0.604 5.084 4.480 -0.000 0.000 0.324 204 M C -0.871 175.280 176.300 -0.249 0.000 1.031 204 M CA -0.315 54.786 55.300 -0.331 0.000 0.949 204 M CB 2.070 34.038 32.600 -1.054 0.000 1.615 204 M HN 0.422 nan 8.290 nan 0.000 0.430 205 I N 3.769 124.271 120.570 -0.115 0.000 2.354 205 I HA 0.292 4.462 4.170 -0.000 0.000 0.292 205 I C -0.054 176.071 176.117 0.014 0.000 0.989 205 I CA -0.611 60.679 61.300 -0.018 0.000 1.188 205 I CB 1.624 39.639 38.000 0.025 0.000 1.342 205 I HN 0.661 nan 8.210 nan 0.000 0.457 206 Q N 4.660 124.508 119.800 0.081 0.000 2.345 206 Q HA 0.807 5.147 4.340 -0.000 0.000 0.268 206 Q C -0.941 175.096 176.000 0.061 0.000 1.054 206 Q CA -0.875 54.995 55.803 0.113 0.000 0.835 206 Q CB 2.714 31.620 28.738 0.280 0.000 1.339 206 Q HN 0.487 nan 8.270 nan 0.000 0.447 207 S N 0.402 116.105 115.700 0.005 0.000 2.543 207 S HA 0.373 4.843 4.470 -0.000 0.000 0.274 207 S C -0.700 173.864 174.600 -0.060 0.000 1.149 207 S CA -0.648 57.562 58.200 0.016 0.000 0.866 207 S CB 0.653 63.899 63.200 0.076 0.000 1.111 207 S HN 0.660 nan 8.310 nan 0.000 0.457 208 F N 2.044 122.018 119.950 0.039 0.000 2.293 208 F HA 0.082 4.609 4.527 -0.000 0.000 0.300 208 F C 1.885 177.723 175.800 0.063 0.000 1.086 208 F CA 1.033 59.063 58.000 0.050 0.000 1.375 208 F CB 0.092 39.108 39.000 0.026 0.000 1.045 208 F HN 0.472 nan 8.300 nan 0.000 0.516 209 S N 0.431 116.250 115.700 0.199 0.000 2.430 209 S HA 0.067 4.537 4.470 -0.000 0.000 0.289 209 S C 1.021 175.673 174.600 0.086 0.000 1.143 209 S CA -0.825 57.451 58.200 0.126 0.000 1.067 209 S CB 0.318 63.572 63.200 0.089 0.000 0.964 209 S HN 0.181 nan 8.310 nan 0.000 0.485 210 D N 3.791 124.238 120.400 0.079 0.000 2.144 210 D HA -0.128 4.512 4.640 -0.000 0.000 0.199 210 D C 1.308 177.532 176.300 -0.126 0.000 0.984 210 D CA 1.229 55.248 54.000 0.031 0.000 0.834 210 D CB 0.180 41.018 40.800 0.063 0.000 0.955 210 D HN 0.650 nan 8.370 nan 0.000 0.465 211 E N 0.553 120.712 120.200 -0.067 0.000 2.106 211 E HA -0.085 4.265 4.350 -0.000 0.000 0.192 211 E C 2.015 178.571 176.600 -0.074 0.000 0.984 211 E CA 0.401 56.751 56.400 -0.084 0.000 0.806 211 E CB -0.165 29.511 29.700 -0.039 0.000 0.750 211 E HN -0.043 nan 8.360 nan 0.000 0.458 212 S N -0.680 115.001 115.700 -0.031 0.000 2.356 212 S HA -0.069 4.401 4.470 -0.000 0.000 0.223 212 S C 1.805 176.390 174.600 -0.025 0.000 1.032 212 S CA 0.949 59.144 58.200 -0.009 0.000 1.005 212 S CB -0.188 63.030 63.200 0.030 0.000 0.867 212 S HN 0.236 nan 8.310 nan 0.000 0.449 213 L N 0.855 122.055 121.223 -0.039 0.000 2.109 213 L HA -0.028 4.312 4.340 -0.000 0.000 0.207 213 L C 2.633 179.420 176.870 -0.138 0.000 1.086 213 L CA 1.118 55.943 54.840 -0.025 0.000 0.760 213 L CB -0.431 41.687 42.059 0.098 0.000 0.910 213 L HN 0.246 nan 8.230 nan 0.000 0.437 214 K N 0.422 120.602 120.400 -0.368 0.000 2.097 214 K HA -0.246 4.074 4.320 -0.000 0.000 0.206 214 K C 2.125 178.656 176.600 -0.115 0.000 1.049 214 K CA 1.429 57.496 56.287 -0.366 0.000 0.933 214 K CB -0.107 32.122 32.500 -0.452 0.000 0.717 214 K HN 0.148 nan 8.250 nan 0.000 0.442 215 K N 1.508 121.855 120.400 -0.088 0.000 2.026 215 K HA -0.119 4.201 4.320 -0.000 0.000 0.208 215 K C 1.957 178.548 176.600 -0.015 0.000 1.048 215 K CA 1.162 57.423 56.287 -0.042 0.000 0.929 215 K CB -0.100 32.380 32.500 -0.034 0.000 0.713 215 K HN 0.010 nan 8.250 nan 0.000 0.439 216 I N 0.176 120.749 120.570 0.005 0.000 2.226 216 I HA -0.259 3.911 4.170 -0.000 0.000 0.245 216 I C 2.300 178.451 176.117 0.057 0.000 1.100 216 I CA 1.438 62.757 61.300 0.030 0.000 1.374 216 I CB -0.351 37.677 38.000 0.046 0.000 1.057 216 I HN 0.325 nan 8.210 nan 0.000 0.413 217 H N 1.072 120.121 119.070 -0.035 0.000 2.421 217 H HA -0.042 4.514 4.556 -0.000 0.000 0.298 217 H C 2.302 177.601 175.328 -0.048 0.000 1.087 217 H CA 1.553 57.586 56.048 -0.024 0.000 1.330 217 H CB 0.116 29.883 29.762 0.009 0.000 1.388 217 H HN 0.137 nan 8.280 nan 0.000 0.526 218 R N -0.488 119.983 120.500 -0.050 0.000 2.073 218 R HA -0.086 4.254 4.340 -0.000 0.000 0.229 218 R C 2.347 178.583 176.300 -0.107 0.000 1.120 218 R CA 1.309 57.350 56.100 -0.099 0.000 0.967 218 R CB -0.092 30.174 30.300 -0.055 0.000 0.862 218 R HN 0.450 nan 8.270 nan 0.000 0.436 219 Q N 0.198 119.954 119.800 -0.074 0.000 2.123 219 Q HA -0.064 4.276 4.340 -0.000 0.000 0.199 219 Q C -0.119 175.830 176.000 -0.086 0.000 0.966 219 Q CA 0.890 56.654 55.803 -0.064 0.000 0.845 219 Q CB 0.435 29.151 28.738 -0.036 0.000 0.907 219 Q HN 0.017 nan 8.270 nan 0.000 0.439 220 N N -0.279 118.360 118.700 -0.102 0.000 2.599 220 N HA 0.044 4.784 4.740 -0.000 0.000 0.283 220 N C -0.650 174.753 175.510 -0.180 0.000 1.160 220 N CA -0.108 52.864 53.050 -0.130 0.000 0.869 220 N CB 1.196 39.660 38.487 -0.038 0.000 1.448 220 N HN 0.202 nan 8.380 nan 0.000 0.535 221 K N 1.487 121.656 120.400 -0.385 0.000 2.432 221 K HA 0.034 4.354 4.320 -0.000 0.000 0.196 221 K C 0.354 176.864 176.600 -0.150 0.000 1.038 221 K CA 0.929 56.950 56.287 -0.443 0.000 0.986 221 K CB 0.013 32.169 32.500 -0.572 0.000 0.782 221 K HN 0.532 nan 8.250 nan 0.000 0.485 222 H N 0.471 119.552 119.070 0.019 0.000 2.544 222 H HA 0.122 4.678 4.556 -0.000 0.000 0.269 222 H C -0.108 175.262 175.328 0.071 0.000 0.970 222 H CA -0.410 55.667 56.048 0.048 0.000 1.219 222 H CB 0.552 30.332 29.762 0.031 0.000 1.421 222 H HN -0.098 nan 8.280 nan 0.000 0.555 223 V N 3.926 123.937 119.914 0.163 0.000 2.446 223 V HA 0.064 4.184 4.120 -0.000 0.000 0.276 223 V C -2.047 174.122 176.094 0.124 0.000 1.030 223 V CA -1.683 60.694 62.300 0.129 0.000 1.033 223 V CB 0.548 32.428 31.823 0.095 0.000 0.993 223 V HN 0.087 nan 8.190 nan 0.000 0.477 224 P HA 0.322 nan 4.420 nan 0.000 0.271 224 P C -0.702 176.613 177.300 0.026 0.000 1.216 224 P CA 0.015 63.150 63.100 0.058 0.000 0.771 224 P CB 0.530 32.254 31.700 0.040 0.000 0.864 225 L N 2.641 123.879 121.223 0.024 0.000 2.354 225 L HA 0.629 4.969 4.340 -0.000 0.000 0.269 225 L C -0.586 176.297 176.870 0.021 0.000 1.005 225 L CA -1.177 53.683 54.840 0.033 0.000 0.819 225 L CB 2.303 44.412 42.059 0.083 0.000 1.311 225 L HN 0.025 nan 8.230 nan 0.000 0.423 226 V N 1.817 121.754 119.914 0.039 0.000 2.443 226 V HA 0.274 4.394 4.120 -0.000 0.000 0.293 226 V C -0.247 175.875 176.094 0.046 0.000 1.021 226 V CA -0.814 61.524 62.300 0.064 0.000 0.848 226 V CB 1.710 33.631 31.823 0.164 0.000 0.998 226 V HN 0.616 nan 8.190 nan 0.000 0.424 227 K N 5.766 126.168 120.400 0.005 0.000 2.316 227 K HA 0.465 4.785 4.320 -0.000 0.000 0.289 227 K C -0.699 175.844 176.600 -0.096 0.000 1.070 227 K CA 0.036 56.306 56.287 -0.027 0.000 0.928 227 K CB 0.264 32.738 32.500 -0.044 0.000 1.039 227 K HN 0.623 nan 8.250 nan 0.000 0.480 228 L N 4.557 125.631 121.223 -0.248 0.000 2.349 228 L HA 0.347 4.687 4.340 -0.000 0.000 0.275 228 L C -0.460 176.220 176.870 -0.317 0.000 1.115 228 L CA -1.020 53.506 54.840 -0.523 0.000 0.820 228 L CB 1.197 42.422 42.059 -1.390 0.000 1.135 228 L HN 0.330 nan 8.230 nan 0.000 0.445 229 V N 1.954 121.863 119.914 -0.007 0.000 2.448 229 V HA 0.225 4.345 4.120 -0.000 0.000 0.295 229 V C 0.050 176.395 176.094 0.419 0.000 1.025 229 V CA -0.839 61.600 62.300 0.231 0.000 0.859 229 V CB 1.675 33.589 31.823 0.151 0.000 0.988 229 V HN 0.649 nan 8.190 nan 0.000 0.431 230 D N 2.679 123.362 120.400 0.471 0.000 2.400 230 D HA 0.050 4.690 4.640 -0.000 0.000 0.238 230 D C 0.296 176.682 176.300 0.143 0.000 1.157 230 D CA -0.130 54.084 54.000 0.356 0.000 0.889 230 D CB 0.924 41.828 40.800 0.173 0.000 1.199 230 D HN 0.573 nan 8.370 nan 0.000 0.436 231 K N 0.422 120.881 120.400 0.098 0.000 2.472 231 K HA 0.201 4.521 4.320 -0.000 0.000 0.280 231 K C 0.886 177.458 176.600 -0.046 0.000 1.028 231 K CA 0.877 57.153 56.287 -0.018 0.000 1.045 231 K CB 0.027 32.512 32.500 -0.025 0.000 0.902 231 K HN 0.519 nan 8.250 nan 0.000 0.478 232 G N 3.140 111.888 108.800 -0.087 0.000 2.225 232 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.254 232 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.254 232 G C 0.918 175.738 174.900 -0.133 0.000 0.988 232 G CA 0.482 45.525 45.100 -0.096 0.000 0.625 232 G HN 0.711 nan 8.290 nan 0.000 0.527 233 E N -0.395 119.713 120.200 -0.154 0.000 2.230 233 E HA 0.129 4.479 4.350 -0.000 0.000 0.192 233 E C 2.485 178.724 176.600 -0.602 0.000 0.987 233 E CA 0.830 57.070 56.400 -0.268 0.000 0.841 233 E CB -0.077 29.542 29.700 -0.136 0.000 0.783 233 E HN 0.465 nan 8.360 nan 0.000 0.481 234 L N 2.040 122.980 121.223 -0.471 0.000 2.013 234 L HA -0.280 4.060 4.340 -0.000 0.000 0.212 234 L C 2.549 179.157 176.870 -0.436 0.000 1.073 234 L CA 2.354 56.884 54.840 -0.517 0.000 0.753 234 L CB -0.739 41.185 42.059 -0.225 0.000 0.890 234 L HN 0.236 nan 8.230 nan 0.000 0.432 235 Q N -1.350 118.291 119.800 -0.265 0.000 2.226 235 Q HA -0.256 4.084 4.340 -0.000 0.000 0.204 235 Q C 1.854 177.765 176.000 -0.148 0.000 0.975 235 Q CA 1.803 57.512 55.803 -0.157 0.000 0.866 235 Q CB -0.493 28.180 28.738 -0.109 0.000 0.915 235 Q HN 0.694 nan 8.270 nan 0.000 0.440 236 Q N 0.471 120.128 119.800 -0.238 0.000 2.432 236 Q HA 0.080 4.420 4.340 -0.000 0.000 0.205 236 Q C -0.137 175.862 176.000 -0.003 0.000 0.945 236 Q CA 0.330 56.059 55.803 -0.124 0.000 0.924 236 Q CB 0.164 28.828 28.738 -0.122 0.000 1.016 236 Q HN 0.535 nan 8.270 nan 0.000 0.503 237 F N 0.822 120.788 119.950 0.027 0.000 2.426 237 F HA 0.450 4.977 4.527 -0.000 0.000 0.348 237 F C -0.129 175.700 175.800 0.049 0.000 1.124 237 F CA -1.819 56.203 58.000 0.036 0.000 1.008 237 F CB 0.623 39.646 39.000 0.038 0.000 1.139 237 F HN -0.133 nan 8.300 nan 0.000 0.452 238 N N 1.400 120.270 118.700 0.284 0.000 2.366 238 N HA 0.141 4.881 4.740 -0.000 0.000 0.277 238 N C 0.099 175.721 175.510 0.186 0.000 1.275 238 N CA -0.435 52.729 53.050 0.190 0.000 0.964 238 N CB 0.321 38.882 38.487 0.123 0.000 1.167 238 N HN 0.552 nan 8.380 nan 0.000 0.568 239 D N -1.365 119.134 120.400 0.165 0.000 2.219 239 D HA -0.161 4.479 4.640 -0.000 0.000 0.205 239 D C 1.426 177.782 176.300 0.092 0.000 0.970 239 D CA 0.926 55.025 54.000 0.165 0.000 0.851 239 D CB -0.210 40.699 40.800 0.182 0.000 0.943 239 D HN 0.598 nan 8.370 nan 0.000 0.488 240 Q N 0.418 120.261 119.800 0.072 0.000 2.046 240 Q HA -0.169 4.171 4.340 -0.000 0.000 0.200 240 Q C 2.177 178.185 176.000 0.013 0.000 0.975 240 Q CA 1.187 57.014 55.803 0.039 0.000 0.836 240 Q CB 0.128 28.889 28.738 0.039 0.000 0.896 240 Q HN 0.076 nan 8.270 nan 0.000 0.428 241 R N 0.203 120.710 120.500 0.012 0.000 2.092 241 R HA -0.055 4.285 4.340 -0.000 0.000 0.231 241 R C 2.298 178.514 176.300 -0.139 0.000 1.119 241 R CA 1.012 57.065 56.100 -0.078 0.000 0.970 241 R CB -0.435 29.800 30.300 -0.109 0.000 0.864 241 R HN 0.267 nan 8.270 nan 0.000 0.440 242 L N 0.411 121.613 121.223 -0.036 0.000 2.017 242 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 242 L C 2.358 179.242 176.870 0.023 0.000 1.073 242 L CA 1.773 56.643 54.840 0.049 0.000 0.745 242 L CB -0.352 41.821 42.059 0.190 0.000 0.894 242 L HN 0.206 nan 8.230 nan 0.000 0.432 243 K N -0.373 120.006 120.400 -0.035 0.000 2.148 243 K HA -0.223 4.097 4.320 -0.000 0.000 0.204 243 K C 2.023 178.552 176.600 -0.119 0.000 1.050 243 K CA 1.236 57.462 56.287 -0.102 0.000 0.942 243 K CB -0.096 32.365 32.500 -0.064 0.000 0.724 243 K HN 0.314 nan 8.250 nan 0.000 0.446 244 E N 1.286 121.435 120.200 -0.085 0.000 2.077 244 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 244 E C 1.911 178.409 176.600 -0.170 0.000 0.989 244 E CA 1.130 57.491 56.400 -0.065 0.000 0.800 244 E CB -0.030 29.657 29.700 -0.023 0.000 0.746 244 E HN 0.257 nan 8.360 nan 0.000 0.452 245 I N 0.489 120.897 120.570 -0.270 0.000 2.226 245 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 245 I C 2.700 178.421 176.117 -0.660 0.000 1.100 245 I CA 0.921 61.882 61.300 -0.566 0.000 1.374 245 I CB -0.185 37.659 38.000 -0.260 0.000 1.057 245 I HN 0.021 nan 8.210 nan 0.000 0.413 246 R N 1.260 121.538 120.500 -0.371 0.000 2.189 246 R HA -0.125 4.215 4.340 -0.000 0.000 0.223 246 R C 2.336 178.394 176.300 -0.404 0.000 1.092 246 R CA 1.590 57.389 56.100 -0.500 0.000 0.989 246 R CB -0.636 29.284 30.300 -0.633 0.000 0.876 246 R HN 0.488 nan 8.270 nan 0.000 0.457 247 S N -0.870 114.640 115.700 -0.318 0.000 2.447 247 S HA -0.139 4.331 4.470 -0.000 0.000 0.233 247 S C 1.545 176.040 174.600 -0.176 0.000 1.006 247 S CA 0.954 59.058 58.200 -0.161 0.000 0.957 247 S CB -0.416 62.770 63.200 -0.024 0.000 0.773 247 S HN 0.624 nan 8.310 nan 0.000 0.507 248 Y N -0.380 119.725 120.300 -0.325 0.000 2.512 248 Y HA 0.754 5.304 4.550 -0.000 0.000 0.268 248 Y C 0.630 176.265 175.900 -0.441 0.000 1.102 248 Y CA -0.667 57.022 58.100 -0.686 0.000 1.261 248 Y CB -0.096 38.030 38.460 -0.558 0.000 1.250 248 Y HN 0.340 nan 8.280 nan 0.000 0.506 249 A N 1.504 124.038 122.820 -0.476 0.000 2.271 249 A HA 0.497 4.817 4.320 -0.000 0.000 0.317 249 A C 0.430 177.931 177.584 -0.139 0.000 1.245 249 A CA -0.572 51.341 52.037 -0.205 0.000 0.857 249 A CB 0.433 19.340 19.000 -0.154 0.000 1.175 249 A HN 0.534 nan 8.150 nan 0.000 0.512 250 I N 2.468 122.980 120.570 -0.097 0.000 2.676 250 I HA 0.101 4.271 4.170 -0.000 0.000 0.259 250 I C 1.211 177.350 176.117 0.037 0.000 1.194 250 I CA 1.266 62.497 61.300 -0.115 0.000 1.473 250 I CB 0.153 38.087 38.000 -0.110 0.000 1.096 250 I HN 0.609 nan 8.210 nan 0.000 0.443 251 G N 0.252 109.102 108.800 0.083 0.000 2.420 251 G HA2 0.570 4.530 3.960 -0.000 0.000 0.331 251 G HA3 0.570 4.530 3.960 -0.000 0.000 0.331 251 G C -1.779 173.134 174.900 0.021 0.000 1.168 251 G CA -0.407 44.729 45.100 0.061 0.000 0.936 251 G HN 0.028 nan 8.290 nan 0.000 0.479 252 L N 1.007 122.147 121.223 -0.139 0.000 2.386 252 L HA 0.771 5.111 4.340 -0.000 0.000 0.271 252 L C 0.353 177.187 176.870 -0.060 0.000 0.993 252 L CA -0.439 54.233 54.840 -0.279 0.000 0.819 252 L CB 2.382 43.993 42.059 -0.746 0.000 1.294 252 L HN 0.624 nan 8.230 nan 0.000 0.414 253 G N 4.590 113.403 108.800 0.021 0.000 3.678 253 G HA2 0.547 4.507 3.960 -0.000 0.000 0.344 253 G HA3 0.547 4.507 3.960 -0.000 0.000 0.344 253 G C -2.951 172.055 174.900 0.177 0.000 1.450 253 G CA -0.974 44.235 45.100 0.182 0.000 1.078 253 G HN 0.349 nan 8.290 nan 0.000 0.474 254 P HA 0.194 nan 4.420 nan 0.000 0.279 254 P C -0.326 176.776 177.300 -0.331 0.000 1.252 254 P CA -0.653 62.437 63.100 -0.017 0.000 0.811 254 P CB 1.475 33.142 31.700 -0.055 0.000 1.035 255 D N 0.852 120.926 120.400 -0.544 0.000 2.493 255 D HA -0.115 4.524 4.640 -0.000 0.000 0.240 255 D C 0.991 177.050 176.300 -0.402 0.000 1.142 255 D CA 0.257 53.773 54.000 -0.807 0.000 0.872 255 D CB 0.389 40.912 40.800 -0.462 0.000 1.173 255 D HN 0.424 nan 8.370 nan 0.000 0.467 256 Y N 1.555 121.629 120.300 -0.378 0.000 2.333 256 Y HA -0.170 4.380 4.550 -0.000 0.000 0.290 256 Y C 2.127 177.975 175.900 -0.088 0.000 1.144 256 Y CA 1.496 59.495 58.100 -0.169 0.000 1.228 256 Y CB -0.883 37.496 38.460 -0.135 0.000 0.985 256 Y HN 0.339 nan 8.280 nan 0.000 0.542 257 T N -3.346 110.751 114.554 -0.761 0.000 3.072 257 T HA -0.094 4.256 4.350 -0.000 0.000 0.266 257 T C 0.922 175.485 174.700 -0.229 0.000 1.127 257 T CA 1.084 62.867 62.100 -0.528 0.000 1.107 257 T CB -0.397 68.129 68.868 -0.570 0.000 0.910 257 T HN 0.374 nan 8.240 nan 0.000 0.513 258 D N 0.616 120.904 120.400 -0.187 0.000 2.339 258 D HA 0.271 4.911 4.640 -0.000 0.000 0.217 258 D C 0.377 176.648 176.300 -0.050 0.000 1.050 258 D CA 0.058 53.989 54.000 -0.115 0.000 0.856 258 D CB 0.169 40.890 40.800 -0.132 0.000 0.922 258 D HN 0.440 nan 8.370 nan 0.000 0.518 259 L N 0.833 122.064 121.223 0.013 0.000 2.334 259 L HA 0.319 4.659 4.340 -0.000 0.000 0.277 259 L C 0.824 177.759 176.870 0.109 0.000 1.075 259 L CA -0.218 54.677 54.840 0.091 0.000 0.804 259 L CB 1.561 43.748 42.059 0.213 0.000 1.174 259 L HN -0.069 nan 8.230 nan 0.000 0.438 260 T N -2.707 111.800 114.554 -0.078 0.000 2.864 260 T HA 0.230 4.580 4.350 -0.000 0.000 0.289 260 T C 0.570 174.785 174.700 -0.808 0.000 1.082 260 T CA -0.772 61.119 62.100 -0.349 0.000 1.009 260 T CB 1.871 70.624 68.868 -0.193 0.000 1.234 260 T HN 0.639 nan 8.240 nan 0.000 0.526 261 E N -0.160 119.371 120.200 -1.116 0.000 2.110 261 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 261 E C 1.981 178.395 176.600 -0.309 0.000 0.988 261 E CA 1.296 57.224 56.400 -0.788 0.000 0.804 261 E CB 0.002 29.405 29.700 -0.496 0.000 0.745 261 E HN 0.748 nan 8.360 nan 0.000 0.458 262 Q N 0.796 120.447 119.800 -0.248 0.000 2.016 262 Q HA -0.206 4.134 4.340 -0.000 0.000 0.200 262 Q C 1.909 177.917 176.000 0.014 0.000 0.978 262 Q CA 1.986 57.720 55.803 -0.115 0.000 0.833 262 Q CB -0.204 28.472 28.738 -0.104 0.000 0.895 262 Q HN 0.233 nan 8.270 nan 0.000 0.427 263 N N -0.547 118.146 118.700 -0.011 0.000 2.309 263 N HA -0.109 4.631 4.740 -0.000 0.000 0.182 263 N C 1.384 176.960 175.510 0.111 0.000 1.018 263 N CA 1.957 55.053 53.050 0.076 0.000 0.876 263 N CB -0.828 37.681 38.487 0.037 0.000 0.972 263 N HN 0.152 nan 8.380 nan 0.000 0.434 264 T N 0.008 114.607 114.554 0.074 0.000 2.737 264 T HA -0.094 4.256 4.350 -0.000 0.000 0.265 264 T C 1.291 176.043 174.700 0.086 0.000 1.038 264 T CA 1.541 63.697 62.100 0.093 0.000 1.144 264 T CB -0.522 68.446 68.868 0.165 0.000 0.866 264 T HN 0.339 nan 8.240 nan 0.000 0.434 265 H N 0.007 119.111 119.070 0.057 0.000 2.353 265 H HA -0.094 4.462 4.556 -0.000 0.000 0.298 265 H C 2.221 177.653 175.328 0.173 0.000 1.103 265 H CA 1.854 58.010 56.048 0.180 0.000 1.293 265 H CB -0.462 29.466 29.762 0.277 0.000 1.372 265 H HN 0.428 nan 8.280 nan 0.000 0.501 266 H N 0.207 119.390 119.070 0.188 0.000 2.321 266 H HA -0.066 4.490 4.556 -0.000 0.000 0.300 266 H C 2.106 177.496 175.328 0.104 0.000 1.087 266 H CA 1.612 57.740 56.048 0.134 0.000 1.319 266 H CB -0.426 29.395 29.762 0.100 0.000 1.379 266 H HN 0.255 nan 8.280 nan 0.000 0.501 267 L N -0.143 121.066 121.223 -0.023 0.000 2.083 267 L HA -0.153 4.187 4.340 -0.000 0.000 0.209 267 L C 2.492 179.341 176.870 -0.035 0.000 1.083 267 L CA 1.122 55.965 54.840 0.005 0.000 0.752 267 L CB -0.352 41.710 42.059 0.005 0.000 0.899 267 L HN 0.158 nan 8.230 nan 0.000 0.433 268 K N 0.001 120.249 120.400 -0.252 0.000 2.097 268 K HA -0.144 4.176 4.320 -0.000 0.000 0.206 268 K C 1.669 178.025 176.600 -0.406 0.000 1.049 268 K CA 1.205 57.114 56.287 -0.629 0.000 0.933 268 K CB -0.492 31.047 32.500 -1.602 0.000 0.717 268 K HN 0.290 nan 8.250 nan 0.000 0.442 269 D N 0.795 121.155 120.400 -0.067 0.000 2.219 269 D HA -0.091 4.549 4.640 -0.000 0.000 0.205 269 D C 1.788 178.098 176.300 0.016 0.000 0.970 269 D CA 0.651 54.742 54.000 0.152 0.000 0.851 269 D CB 0.020 40.961 40.800 0.234 0.000 0.943 269 D HN 0.151 nan 8.370 nan 0.000 0.488 270 L N -0.735 120.421 121.223 -0.113 0.000 2.552 270 L HA 0.128 4.468 4.340 -0.000 0.000 0.227 270 L C 1.534 178.221 176.870 -0.306 0.000 1.146 270 L CA 0.566 55.288 54.840 -0.197 0.000 0.858 270 L CB 0.034 41.952 42.059 -0.235 0.000 0.969 270 L HN 0.143 nan 8.230 nan 0.000 0.451 271 G N -1.111 107.559 108.800 -0.216 0.000 2.168 271 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.197 271 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.197 271 G C 0.061 174.727 174.900 -0.389 0.000 0.997 271 G CA -0.703 44.271 45.100 -0.210 0.000 0.658 271 G HN 0.071 nan 8.290 nan 0.000 0.513 272 F N 0.915 120.726 119.950 -0.230 0.000 2.418 272 F HA 0.577 5.104 4.527 -0.000 0.000 0.341 272 F C 1.354 177.013 175.800 -0.235 0.000 1.120 272 F CA -0.607 57.248 58.000 -0.242 0.000 1.232 272 F CB 0.657 39.532 39.000 -0.209 0.000 1.175 272 F HN -0.022 nan 8.300 nan 0.000 0.569 273 I N 3.464 124.037 120.570 0.005 0.000 2.371 273 I HA 0.206 4.376 4.170 -0.000 0.000 0.290 273 I C -0.721 175.256 176.117 -0.234 0.000 1.028 273 I CA -0.480 60.736 61.300 -0.141 0.000 1.345 273 I CB 0.746 38.630 38.000 -0.193 0.000 1.407 273 I HN 0.108 nan 8.210 nan 0.000 0.501 274 V N 6.445 126.222 119.914 -0.229 0.000 2.347 274 V HA 0.280 4.400 4.120 -0.000 0.000 0.280 274 V C -0.423 175.661 176.094 -0.017 0.000 1.021 274 V CA -0.536 61.686 62.300 -0.130 0.000 0.847 274 V CB 0.676 32.465 31.823 -0.057 0.000 0.990 274 V HN 0.654 nan 8.190 nan 0.000 0.444 275 H N 5.792 124.915 119.070 0.089 0.000 2.791 275 H HA 0.331 4.887 4.556 -0.000 0.000 0.272 275 H C -2.580 172.893 175.328 0.242 0.000 1.188 275 H CA -1.884 54.215 56.048 0.086 0.000 1.436 275 H CB 1.976 31.719 29.762 -0.033 0.000 1.467 275 H HN 0.486 nan 8.280 nan 0.000 0.500 276 P HA 0.029 nan 4.420 nan 0.000 0.276 276 P C -0.953 176.529 177.300 0.303 0.000 1.244 276 P CA -0.174 63.059 63.100 0.221 0.000 0.801 276 P CB 1.346 33.121 31.700 0.126 0.000 1.006 277 Y N -2.277 118.095 120.300 0.120 0.000 2.693 277 Y HA 0.646 5.196 4.550 -0.000 0.000 0.331 277 Y C -0.220 175.729 175.900 0.081 0.000 1.092 277 Y CA -1.247 56.834 58.100 -0.033 0.000 1.131 277 Y CB -0.080 38.135 38.460 -0.408 0.000 1.318 277 Y HN 0.105 nan 8.280 nan 0.000 0.510 278 T N 2.448 117.094 114.554 0.153 0.000 2.737 278 T HA 0.401 4.751 4.350 -0.000 0.000 0.296 278 T C -0.597 174.001 174.700 -0.170 0.000 0.922 278 T CA -0.442 61.608 62.100 -0.082 0.000 1.079 278 T CB 0.135 68.827 68.868 -0.293 0.000 0.892 278 T HN 0.507 nan 8.240 nan 0.000 0.514 279 V N 5.191 124.915 119.914 -0.316 0.000 2.311 279 V HA 0.300 4.420 4.120 -0.000 0.000 0.275 279 V C 0.568 176.499 176.094 -0.271 0.000 1.022 279 V CA -0.690 61.283 62.300 -0.544 0.000 0.830 279 V CB 0.989 32.469 31.823 -0.572 0.000 1.012 279 V HN 0.789 nan 8.190 nan 0.000 0.452 280 N N 2.080 120.676 118.700 -0.174 0.000 2.227 280 N HA 0.111 4.851 4.740 -0.000 0.000 0.196 280 N C 0.235 175.729 175.510 -0.027 0.000 1.142 280 N CA 0.022 53.097 53.050 0.042 0.000 0.887 280 N CB 0.944 39.553 38.487 0.203 0.000 1.022 280 N HN 0.574 nan 8.380 nan 0.000 0.500 281 E N 0.719 120.860 120.200 -0.098 0.000 2.166 281 E HA 0.242 4.592 4.350 -0.000 0.000 0.275 281 E C 0.632 177.186 176.600 -0.077 0.000 0.941 281 E CA -0.356 55.994 56.400 -0.084 0.000 0.784 281 E CB 2.036 31.701 29.700 -0.058 0.000 1.115 281 E HN -0.050 nan 8.360 nan 0.000 0.399 282 K N 1.347 121.711 120.400 -0.059 0.000 2.113 282 K HA -0.190 4.130 4.320 -0.000 0.000 0.208 282 K C 1.697 178.266 176.600 -0.052 0.000 1.047 282 K CA 1.545 57.806 56.287 -0.044 0.000 0.928 282 K CB 0.005 32.479 32.500 -0.043 0.000 0.716 282 K HN 0.496 nan 8.250 nan 0.000 0.446 283 A N 1.976 124.765 122.820 -0.050 0.000 1.873 283 A HA -0.192 4.127 4.320 -0.000 0.000 0.215 283 A C 1.725 179.272 177.584 -0.062 0.000 1.186 283 A CA 1.742 53.752 52.037 -0.046 0.000 0.616 283 A CB -0.339 18.645 19.000 -0.027 0.000 0.823 283 A HN 0.213 nan 8.150 nan 0.000 0.442 284 D N -0.289 120.069 120.400 -0.069 0.000 2.117 284 D HA -0.147 4.493 4.640 -0.000 0.000 0.197 284 D C 2.039 178.256 176.300 -0.139 0.000 0.987 284 D CA 1.465 55.407 54.000 -0.097 0.000 0.829 284 D CB -0.340 40.374 40.800 -0.143 0.000 0.961 284 D HN 0.493 nan 8.370 nan 0.000 0.460 285 M N 0.113 119.646 119.600 -0.111 0.000 2.082 285 M HA -0.188 4.292 4.480 -0.000 0.000 0.258 285 M C 2.297 178.563 176.300 -0.057 0.000 1.069 285 M CA 1.107 56.394 55.300 -0.023 0.000 1.102 285 M CB -0.250 32.413 32.600 0.104 0.000 1.336 285 M HN 0.018 nan 8.290 nan 0.000 0.404 286 L N 0.220 121.385 121.223 -0.096 0.000 2.027 286 L HA -0.149 4.191 4.340 -0.000 0.000 0.206 286 L C 2.535 179.320 176.870 -0.142 0.000 1.074 286 L CA 1.820 56.584 54.840 -0.126 0.000 0.745 286 L CB -0.636 41.366 42.059 -0.095 0.000 0.898 286 L HN 0.184 nan 8.230 nan 0.000 0.433 287 R N -0.677 119.720 120.500 -0.172 0.000 2.091 287 R HA -0.178 4.162 4.340 -0.000 0.000 0.238 287 R C 2.242 178.185 176.300 -0.594 0.000 1.136 287 R CA 2.070 57.986 56.100 -0.307 0.000 0.959 287 R CB -0.401 29.734 30.300 -0.275 0.000 0.856 287 R HN 0.448 nan 8.270 nan 0.000 0.437 288 L N 0.243 121.208 121.223 -0.430 0.000 2.156 288 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 288 L C 2.022 178.865 176.870 -0.044 0.000 1.095 288 L CA 1.289 55.929 54.840 -0.333 0.000 0.770 288 L CB -0.433 41.565 42.059 -0.103 0.000 0.914 288 L HN 0.348 nan 8.230 nan 0.000 0.439 289 N N -0.054 118.621 118.700 -0.042 0.000 2.244 289 N HA -0.164 4.576 4.740 -0.000 0.000 0.183 289 N C 1.648 177.292 175.510 0.222 0.000 1.016 289 N CA 0.854 53.923 53.050 0.033 0.000 0.866 289 N CB 0.090 38.303 38.487 -0.456 0.000 0.980 289 N HN 0.333 nan 8.380 nan 0.000 0.430 290 K N 0.022 120.491 120.400 0.115 0.000 2.217 290 K HA -0.063 4.257 4.320 -0.000 0.000 0.202 290 K C 1.292 178.131 176.600 0.398 0.000 1.051 290 K CA 0.675 57.093 56.287 0.217 0.000 0.952 290 K CB 0.000 32.580 32.500 0.132 0.000 0.736 290 K HN 0.200 nan 8.250 nan 0.000 0.453 291 Y N 0.361 120.805 120.300 0.239 0.000 2.274 291 Y HA -0.075 4.475 4.550 -0.000 0.000 0.290 291 Y C 1.700 177.801 175.900 0.334 0.000 1.145 291 Y CA 1.111 59.388 58.100 0.296 0.000 1.203 291 Y CB -0.607 37.984 38.460 0.218 0.000 0.984 291 Y HN 0.298 nan 8.280 nan 0.000 0.533 292 G N -0.143 108.930 108.800 0.456 0.000 2.173 292 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.174 292 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.174 292 G C 0.026 175.055 174.900 0.215 0.000 1.025 292 G CA -0.070 45.241 45.100 0.353 0.000 0.706 292 G HN 0.445 nan 8.290 nan 0.000 0.499 293 V N -2.494 117.610 119.914 0.315 0.000 3.051 293 V HA 0.542 4.662 4.120 -0.000 0.000 0.306 293 V C 0.946 177.244 176.094 0.340 0.000 1.083 293 V CA 0.531 62.989 62.300 0.265 0.000 1.104 293 V CB 1.306 33.288 31.823 0.264 0.000 1.027 293 V HN 0.152 nan 8.190 nan 0.000 0.483 294 D N 1.869 122.436 120.400 0.278 0.000 2.349 294 D HA 0.389 5.029 4.640 -0.000 0.000 0.214 294 D C 0.701 177.298 176.300 0.494 0.000 1.063 294 D CA 1.272 55.448 54.000 0.293 0.000 0.847 294 D CB 1.052 41.948 40.800 0.160 0.000 0.933 294 D HN 1.072 nan 8.370 nan 0.000 0.513 295 G N 0.247 109.360 108.800 0.521 0.000 2.341 295 G HA2 0.326 4.286 3.960 -0.000 0.000 0.293 295 G HA3 0.326 4.286 3.960 -0.000 0.000 0.293 295 G C -1.584 173.298 174.900 -0.030 0.000 1.298 295 G CA -0.271 45.000 45.100 0.285 0.000 0.868 295 G HN 0.169 nan 8.290 nan 0.000 0.540 296 V N -2.707 116.928 119.914 -0.466 0.000 3.114 296 V HA 0.872 4.992 4.120 -0.000 0.000 0.308 296 V C -0.736 175.036 176.094 -0.535 0.000 1.168 296 V CA -1.484 60.537 62.300 -0.465 0.000 1.015 296 V CB 1.706 33.158 31.823 -0.617 0.000 1.050 296 V HN 0.880 nan 8.190 nan 0.000 0.433 297 F N 1.617 121.366 119.950 -0.337 0.000 2.438 297 F HA 0.687 5.214 4.527 -0.000 0.000 0.356 297 F C 0.839 176.446 175.800 -0.320 0.000 1.099 297 F CA 0.439 58.258 58.000 -0.301 0.000 1.185 297 F CB 1.508 40.362 39.000 -0.243 0.000 1.115 297 F HN 0.829 nan 8.300 nan 0.000 0.526 298 T N 2.180 116.678 114.554 -0.094 0.000 2.923 298 T HA 0.260 4.610 4.350 -0.000 0.000 0.311 298 T C 0.372 175.013 174.700 -0.100 0.000 1.183 298 T CA -0.843 61.182 62.100 -0.125 0.000 1.020 298 T CB 0.966 69.742 68.868 -0.154 0.000 1.165 298 T HN 0.482 nan 8.240 nan 0.000 0.482 299 N N 1.796 120.373 118.700 -0.204 0.000 2.467 299 N HA 0.173 4.913 4.740 -0.000 0.000 0.184 299 N C -0.705 174.208 175.510 -0.996 0.000 1.106 299 N CA 0.451 53.175 53.050 -0.543 0.000 0.892 299 N CB 0.001 38.075 38.487 -0.690 0.000 0.969 299 N HN 0.501 nan 8.380 nan 0.000 0.454 300 F N -0.414 119.409 119.950 -0.211 0.000 2.686 300 F HA 0.463 4.990 4.527 -0.000 0.000 0.365 300 F C 0.952 176.729 175.800 -0.039 0.000 1.196 300 F CA -0.997 56.873 58.000 -0.216 0.000 1.198 300 F CB 0.643 39.532 39.000 -0.186 0.000 1.454 300 F HN -0.150 nan 8.300 nan 0.000 0.539 301 A N 0.645 123.521 122.820 0.092 0.000 1.969 301 A HA -0.158 4.161 4.320 -0.000 0.000 0.218 301 A C 2.108 179.790 177.584 0.163 0.000 1.169 301 A CA 1.905 54.013 52.037 0.119 0.000 0.635 301 A CB -0.380 18.664 19.000 0.073 0.000 0.810 301 A HN 0.614 nan 8.150 nan 0.000 0.445 302 D N 0.551 121.067 120.400 0.193 0.000 2.123 302 D HA -0.217 4.423 4.640 -0.000 0.000 0.196 302 D C 1.596 177.974 176.300 0.131 0.000 0.992 302 D CA 1.687 55.781 54.000 0.157 0.000 0.833 302 D CB -0.601 40.304 40.800 0.176 0.000 0.954 302 D HN 0.481 nan 8.370 nan 0.000 0.455 303 K N -0.845 119.658 120.400 0.172 0.000 2.097 303 K HA -0.171 4.149 4.320 -0.000 0.000 0.206 303 K C 2.217 178.878 176.600 0.102 0.000 1.049 303 K CA 1.107 57.463 56.287 0.114 0.000 0.933 303 K CB -0.349 32.216 32.500 0.108 0.000 0.717 303 K HN 0.187 nan 8.250 nan 0.000 0.442 304 Y N 2.097 122.396 120.300 -0.001 0.000 2.263 304 Y HA -0.100 4.450 4.550 -0.000 0.000 0.292 304 Y C 1.750 177.618 175.900 -0.052 0.000 1.130 304 Y CA 1.331 59.402 58.100 -0.048 0.000 1.179 304 Y CB 0.151 38.580 38.460 -0.052 0.000 0.998 304 Y HN -0.125 nan 8.280 nan 0.000 0.532 305 K N 0.062 120.427 120.400 -0.058 0.000 2.148 305 K HA -0.162 4.158 4.320 -0.000 0.000 0.204 305 K C 1.911 178.437 176.600 -0.123 0.000 1.050 305 K CA 1.651 57.868 56.287 -0.116 0.000 0.942 305 K CB -0.084 32.408 32.500 -0.012 0.000 0.724 305 K HN 0.415 nan 8.250 nan 0.000 0.446 306 E N 0.305 120.460 120.200 -0.075 0.000 2.077 306 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 306 E C 1.945 178.474 176.600 -0.119 0.000 0.989 306 E CA 1.146 57.504 56.400 -0.071 0.000 0.800 306 E CB 0.049 29.731 29.700 -0.030 0.000 0.746 306 E HN 0.013 nan 8.360 nan 0.000 0.452 307 V N 1.293 121.105 119.914 -0.169 0.000 2.407 307 V HA -0.252 3.868 4.120 -0.000 0.000 0.248 307 V C 2.159 178.059 176.094 -0.325 0.000 1.055 307 V CA 1.463 63.627 62.300 -0.226 0.000 1.049 307 V CB -0.392 31.302 31.823 -0.216 0.000 0.662 307 V HN 0.278 nan 8.190 nan 0.000 0.455 308 I N -0.434 119.871 120.570 -0.442 0.000 2.208 308 I HA -0.217 3.953 4.170 -0.000 0.000 0.245 308 I C 2.511 178.532 176.117 -0.160 0.000 1.097 308 I CA 1.387 62.470 61.300 -0.363 0.000 1.363 308 I CB -0.447 37.360 38.000 -0.322 0.000 1.051 308 I HN 0.211 nan 8.210 nan 0.000 0.413 309 K N 0.893 121.217 120.400 -0.126 0.000 2.211 309 K HA -0.014 4.306 4.320 -0.000 0.000 0.203 309 K C 0.804 177.369 176.600 -0.059 0.000 1.050 309 K CA 0.683 56.929 56.287 -0.068 0.000 0.945 309 K CB -0.259 32.209 32.500 -0.054 0.000 0.732 309 K HN 0.469 nan 8.250 nan 0.000 0.451 310 E N 0.000 120.152 120.200 -0.080 0.000 2.725 310 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 310 E CA 0.000 56.364 56.400 -0.060 0.000 0.976 310 E CB 0.000 29.658 29.700 -0.070 0.000 0.812 310 E HN 0.000 nan 8.360 nan 0.000 0.440