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 1ye9_1_K DATA FIRST_RESID 75 DATA SEQUENCE SENYALTTNQ GVRIADDQNS LRAGSRGPTL LEDFILREKI THFDHERIPE DATA SEQUENCE RIVHARGSAA HGYFQPYKSL SDITKADFLS DPNKITPVFV RFSTVQGGAG DATA SEQUENCE SADTVRDIRG FATKFYTEEG IFDLVGNNTP IFFIQDAHKF PDFVHAVKPE DATA SEQUENCE PHWAIPQGQS AHDTFWDYVS LQPETLHNVM WAMSDRGIPR SYRTMEGFGI DATA SEQUENCE HTFRLINAEG KATFVRFHWK PLA 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 75 S HA 0.000 nan 4.470 nan 0.000 0.327 75 S C 0.000 174.574 174.600 -0.044 0.000 1.055 75 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 75 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 76 E N 2.423 122.586 120.200 -0.061 0.000 2.279 76 E HA 0.453 4.803 4.350 -0.000 0.000 0.252 76 E C -1.454 174.968 176.600 -0.297 0.000 0.894 76 E CA -0.310 55.983 56.400 -0.179 0.000 0.785 76 E CB 0.507 30.102 29.700 -0.174 0.000 1.237 76 E HN 0.500 nan 8.360 nan 0.000 0.418 77 N N 4.526 123.058 118.700 -0.279 0.000 2.405 77 N HA 0.148 4.888 4.740 -0.000 0.000 0.260 77 N C -0.945 174.391 175.510 -0.290 0.000 1.152 77 N CA 0.007 52.936 53.050 -0.201 0.000 0.948 77 N CB 0.439 38.858 38.487 -0.114 0.000 1.111 77 N HN 0.382 nan 8.380 nan 0.000 0.485 78 Y N 0.779 121.074 120.300 -0.008 0.000 2.587 78 Y HA 0.530 5.079 4.550 -0.000 0.000 0.337 78 Y C 0.304 176.199 175.900 -0.009 0.000 1.065 78 Y CA -1.111 56.984 58.100 -0.008 0.000 1.126 78 Y CB 1.222 39.677 38.460 -0.009 0.000 1.279 78 Y HN 0.416 nan 8.280 nan 0.000 0.489 79 A N 1.657 124.592 122.820 0.192 0.000 2.340 79 A HA 0.481 4.801 4.320 -0.000 0.000 0.268 79 A C -0.946 176.681 177.584 0.072 0.000 1.100 79 A CA -0.511 51.583 52.037 0.095 0.000 0.803 79 A CB 0.194 19.234 19.000 0.066 0.000 1.043 79 A HN 0.685 nan 8.150 nan 0.000 0.488 80 L N 2.960 124.206 121.223 0.039 0.000 2.418 80 L HA 0.514 4.854 4.340 -0.000 0.000 0.274 80 L C 0.604 177.475 176.870 0.001 0.000 1.135 80 L CA 1.110 55.958 54.840 0.013 0.000 0.870 80 L CB 0.201 42.262 42.059 0.003 0.000 1.154 80 L HN 0.917 nan 8.230 nan 0.000 0.462 81 T N 0.587 115.135 114.554 -0.011 0.000 2.864 81 T HA 0.662 5.012 4.350 -0.000 0.000 0.289 81 T C 0.146 174.837 174.700 -0.016 0.000 1.082 81 T CA -0.149 61.946 62.100 -0.009 0.000 1.009 81 T CB 1.035 69.901 68.868 -0.003 0.000 1.234 81 T HN 0.811 nan 8.240 nan 0.000 0.526 82 T N 0.314 114.872 114.554 0.007 0.000 2.813 82 T HA 0.232 4.582 4.350 -0.000 0.000 0.297 82 T C 1.114 175.821 174.700 0.011 0.000 1.036 82 T CA -0.613 61.500 62.100 0.022 0.000 1.044 82 T CB 0.075 69.000 68.868 0.095 0.000 0.993 82 T HN 0.585 nan 8.240 nan 0.000 0.535 83 N N 0.963 119.667 118.700 0.006 0.000 2.430 83 N HA -0.100 4.640 4.740 -0.000 0.000 0.186 83 N C 1.320 176.837 175.510 0.012 0.000 1.032 83 N CA 0.647 53.693 53.050 -0.007 0.000 0.893 83 N CB -0.202 38.281 38.487 -0.005 0.000 0.957 83 N HN 0.602 nan 8.380 nan 0.000 0.442 84 Q N 0.094 119.919 119.800 0.040 0.000 2.282 84 Q HA 0.160 4.500 4.340 -0.000 0.000 0.205 84 Q C 0.533 176.551 176.000 0.030 0.000 0.915 84 Q CA -0.059 55.766 55.803 0.038 0.000 0.949 84 Q CB -0.271 28.501 28.738 0.056 0.000 1.035 84 Q HN 0.350 nan 8.270 nan 0.000 0.484 85 G N 0.800 109.610 108.800 0.018 0.000 2.350 85 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.298 85 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.298 85 G C -0.256 174.662 174.900 0.030 0.000 1.037 85 G CA 0.174 45.279 45.100 0.008 0.000 1.074 85 G HN 0.232 nan 8.290 nan 0.000 0.511 86 V N 0.679 120.624 119.914 0.052 0.000 2.448 86 V HA 0.462 4.582 4.120 -0.000 0.000 0.295 86 V C 0.973 177.097 176.094 0.051 0.000 1.025 86 V CA -1.022 61.322 62.300 0.074 0.000 0.859 86 V CB 1.613 33.525 31.823 0.149 0.000 0.988 86 V HN 0.551 nan 8.190 nan 0.000 0.431 87 R N 4.058 124.583 120.500 0.042 0.000 2.489 87 R HA 0.368 4.707 4.340 -0.000 0.000 0.287 87 R C -0.508 175.800 176.300 0.015 0.000 1.053 87 R CA 0.213 56.329 56.100 0.027 0.000 1.036 87 R CB 0.375 30.692 30.300 0.028 0.000 0.966 87 R HN 0.563 nan 8.270 nan 0.000 0.432 88 I N 2.348 122.916 120.570 -0.004 0.000 2.353 88 I HA 0.160 4.330 4.170 -0.000 0.000 0.293 88 I C 0.895 176.999 176.117 -0.022 0.000 0.992 88 I CA 0.058 61.341 61.300 -0.029 0.000 1.268 88 I CB 1.941 39.912 38.000 -0.049 0.000 1.387 88 I HN 0.782 nan 8.210 nan 0.000 0.478 89 A N 3.997 126.800 122.820 -0.028 0.000 1.871 89 A HA 0.027 4.347 4.320 -0.000 0.000 0.211 89 A C 0.688 178.257 177.584 -0.026 0.000 1.207 89 A CA 0.877 52.902 52.037 -0.019 0.000 0.620 89 A CB 0.062 19.054 19.000 -0.013 0.000 0.860 89 A HN 0.659 nan 8.150 nan 0.000 0.450 90 D N -0.102 120.275 120.400 -0.039 0.000 2.454 90 D HA 0.343 4.983 4.640 -0.000 0.000 0.247 90 D C -1.567 174.703 176.300 -0.051 0.000 1.129 90 D CA -0.365 53.612 54.000 -0.039 0.000 0.877 90 D CB 1.109 41.887 40.800 -0.036 0.000 1.082 90 D HN 0.070 nan 8.370 nan 0.000 0.537 91 D N 2.524 122.897 120.400 -0.045 0.000 2.889 91 D HA 0.113 4.753 4.640 -0.000 0.000 0.243 91 D C 0.229 176.500 176.300 -0.048 0.000 1.270 91 D CA 0.134 54.103 54.000 -0.052 0.000 0.838 91 D CB 0.331 41.103 40.800 -0.046 0.000 1.040 91 D HN 0.250 nan 8.370 nan 0.000 0.480 92 Q N -0.667 119.106 119.800 -0.045 0.000 2.081 92 Q HA 0.236 4.576 4.340 -0.000 0.000 0.220 92 Q C -0.336 175.640 176.000 -0.041 0.000 0.775 92 Q CA -0.104 55.674 55.803 -0.041 0.000 0.983 92 Q CB 0.748 29.466 28.738 -0.033 0.000 1.188 92 Q HN 0.158 nan 8.270 nan 0.000 0.458 93 N N 0.704 119.378 118.700 -0.044 0.000 2.284 93 N HA 0.389 5.129 4.740 -0.000 0.000 0.289 93 N C -0.724 174.757 175.510 -0.048 0.000 1.179 93 N CA -0.243 52.783 53.050 -0.041 0.000 0.774 93 N CB 2.053 40.520 38.487 -0.033 0.000 1.548 93 N HN -0.115 nan 8.380 nan 0.000 0.473 94 S N 0.423 116.099 115.700 -0.040 0.000 2.645 94 S HA 0.353 4.823 4.470 -0.000 0.000 0.266 94 S C 0.162 174.741 174.600 -0.035 0.000 1.258 94 S CA -0.710 57.465 58.200 -0.041 0.000 0.990 94 S CB 0.816 63.998 63.200 -0.028 0.000 0.967 94 S HN 0.487 nan 8.310 nan 0.000 0.556 95 L N 2.333 123.536 121.223 -0.034 0.000 2.261 95 L HA 0.441 4.781 4.340 -0.000 0.000 0.289 95 L C -0.063 176.803 176.870 -0.007 0.000 1.059 95 L CA -0.059 54.769 54.840 -0.020 0.000 0.816 95 L CB -0.135 41.913 42.059 -0.018 0.000 1.191 95 L HN 0.734 nan 8.230 nan 0.000 0.431 96 R N 4.214 124.711 120.500 -0.005 0.000 2.939 96 R HA 0.919 5.259 4.340 -0.000 0.000 0.254 96 R C -0.949 175.353 176.300 0.002 0.000 1.123 96 R CA -0.857 55.242 56.100 -0.001 0.000 1.020 96 R CB 0.936 31.234 30.300 -0.004 0.000 1.206 96 R HN 0.569 nan 8.270 nan 0.000 0.491 97 A N 0.900 123.722 122.820 0.004 0.000 2.444 97 A HA 0.620 4.940 4.320 -0.000 0.000 0.332 97 A C 0.353 177.939 177.584 0.003 0.000 1.430 97 A CA 0.024 52.063 52.037 0.005 0.000 0.975 97 A CB -0.501 18.503 19.000 0.007 0.000 1.147 97 A HN 1.104 nan 8.150 nan 0.000 0.524 98 G N 1.515 110.316 108.800 0.002 0.000 2.722 98 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.686 98 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.686 98 G C 0.681 175.580 174.900 -0.002 0.000 1.282 98 G CA -0.044 45.056 45.100 0.000 0.000 0.817 98 G HN 1.738 nan 8.290 nan 0.000 0.605 99 S N 0.411 116.109 115.700 -0.003 0.000 2.469 99 S HA -0.056 4.413 4.470 -0.000 0.000 0.238 99 S C 1.668 176.265 174.600 -0.005 0.000 0.998 99 S CA 1.488 59.685 58.200 -0.005 0.000 0.957 99 S CB 0.135 63.332 63.200 -0.006 0.000 0.764 99 S HN 0.715 nan 8.310 nan 0.000 0.514 100 R N 1.196 121.694 120.500 -0.003 0.000 2.552 100 R HA 0.322 4.662 4.340 -0.000 0.000 0.314 100 R C 0.724 177.023 176.300 -0.002 0.000 1.041 100 R CA -0.078 56.020 56.100 -0.003 0.000 1.076 100 R CB 0.387 30.685 30.300 -0.003 0.000 1.290 100 R HN 0.471 nan 8.270 nan 0.000 0.563 101 G N 0.880 109.679 108.800 -0.001 0.000 2.820 101 G HA2 0.422 4.382 3.960 -0.000 0.000 0.291 101 G HA3 0.422 4.382 3.960 -0.000 0.000 0.291 101 G C -2.613 172.287 174.900 0.000 0.000 1.323 101 G CA -1.057 44.043 45.100 0.000 0.000 1.055 101 G HN -0.066 nan 8.290 nan 0.000 0.520 102 P HA 0.239 nan 4.420 nan 0.000 0.284 102 P C -0.095 177.207 177.300 0.004 0.000 1.253 102 P CA -0.081 63.021 63.100 0.004 0.000 0.800 102 P CB 0.986 32.689 31.700 0.006 0.000 0.961 103 T N 3.412 117.968 114.554 0.004 0.000 2.946 103 T HA 0.158 4.508 4.350 -0.000 0.000 0.311 103 T C 0.576 175.282 174.700 0.011 0.000 1.063 103 T CA 0.155 62.258 62.100 0.004 0.000 1.139 103 T CB -0.099 68.771 68.868 0.002 0.000 0.994 103 T HN 0.201 nan 8.240 nan 0.000 0.547 104 L N 3.352 124.584 121.223 0.015 0.000 2.334 104 L HA 0.384 4.724 4.340 -0.000 0.000 0.275 104 L C 1.372 178.262 176.870 0.033 0.000 1.036 104 L CA -0.896 53.958 54.840 0.024 0.000 0.807 104 L CB 0.904 42.978 42.059 0.027 0.000 1.231 104 L HN 0.472 nan 8.230 nan 0.000 0.438 105 L N 1.911 123.156 121.223 0.038 0.000 2.201 105 L HA -0.155 4.185 4.340 -0.000 0.000 0.212 105 L C 2.201 179.113 176.870 0.070 0.000 1.105 105 L CA 1.670 56.538 54.840 0.047 0.000 0.775 105 L CB -0.501 41.582 42.059 0.040 0.000 0.913 105 L HN 0.763 nan 8.230 nan 0.000 0.440 106 E N -1.579 118.667 120.200 0.077 0.000 2.478 106 E HA -0.157 4.193 4.350 -0.000 0.000 0.198 106 E C 0.505 177.218 176.600 0.188 0.000 1.046 106 E CA 0.402 56.876 56.400 0.123 0.000 0.870 106 E CB -0.559 29.204 29.700 0.104 0.000 0.818 106 E HN 0.349 nan 8.360 nan 0.000 0.527 107 D N 1.249 121.712 120.400 0.104 0.000 2.429 107 D HA -0.088 4.552 4.640 -0.000 0.000 0.253 107 D C 0.180 176.501 176.300 0.035 0.000 1.294 107 D CA -0.335 53.684 54.000 0.033 0.000 1.063 107 D CB -0.094 40.691 40.800 -0.026 0.000 1.096 107 D HN 0.287 nan 8.370 nan 0.000 0.516 108 F N 1.831 121.789 119.950 0.014 0.000 2.661 108 F HA 0.141 4.668 4.527 -0.000 0.000 0.298 108 F C 1.574 177.386 175.800 0.021 0.000 1.137 108 F CA -0.109 57.902 58.000 0.018 0.000 1.454 108 F CB -0.608 38.401 39.000 0.016 0.000 1.103 108 F HN 0.191 nan 8.300 nan 0.000 0.577 109 I N 0.096 120.275 120.570 -0.651 0.000 2.277 109 I HA -0.172 3.998 4.170 -0.000 0.000 0.243 109 I C 2.442 178.451 176.117 -0.181 0.000 1.094 109 I CA 0.755 61.770 61.300 -0.474 0.000 1.393 109 I CB -0.411 37.262 38.000 -0.546 0.000 1.078 109 I HN 0.247 nan 8.210 nan 0.000 0.417 110 L N 1.221 122.359 121.223 -0.143 0.000 1.956 110 L HA -0.262 4.078 4.340 -0.000 0.000 0.216 110 L C 2.672 179.541 176.870 -0.001 0.000 1.073 110 L CA 1.978 56.783 54.840 -0.059 0.000 0.762 110 L CB -0.539 41.496 42.059 -0.041 0.000 0.889 110 L HN 0.066 nan 8.230 nan 0.000 0.433 111 R N -0.573 119.944 120.500 0.028 0.000 2.096 111 R HA -0.221 4.119 4.340 -0.000 0.000 0.240 111 R C 2.350 178.708 176.300 0.097 0.000 1.139 111 R CA 1.798 57.941 56.100 0.071 0.000 0.952 111 R CB -0.611 29.742 30.300 0.088 0.000 0.854 111 R HN 0.562 nan 8.270 nan 0.000 0.436 112 E N 0.987 121.244 120.200 0.096 0.000 2.085 112 E HA -0.258 4.092 4.350 -0.000 0.000 0.194 112 E C 1.859 178.530 176.600 0.119 0.000 0.994 112 E CA 1.406 57.876 56.400 0.117 0.000 0.801 112 E CB 0.105 29.872 29.700 0.112 0.000 0.743 112 E HN 0.210 nan 8.360 nan 0.000 0.453 113 K N 0.088 120.530 120.400 0.070 0.000 1.973 113 K HA -0.148 4.172 4.320 -0.000 0.000 0.212 113 K C 2.217 178.909 176.600 0.154 0.000 1.047 113 K CA 1.454 57.788 56.287 0.078 0.000 0.937 113 K CB -0.082 32.425 32.500 0.011 0.000 0.721 113 K HN 0.095 nan 8.250 nan 0.000 0.440 114 I N 1.364 122.008 120.570 0.124 0.000 2.163 114 I HA -0.265 3.905 4.170 -0.000 0.000 0.243 114 I C 2.251 178.491 176.117 0.204 0.000 1.085 114 I CA 1.578 62.983 61.300 0.175 0.000 1.347 114 I CB -1.710 36.357 38.000 0.112 0.000 1.044 114 I HN 0.302 nan 8.210 nan 0.000 0.408 115 T N 0.058 114.714 114.554 0.170 0.000 2.565 115 T HA -0.295 4.055 4.350 -0.000 0.000 0.265 115 T C 1.948 176.789 174.700 0.235 0.000 1.082 115 T CA 1.994 64.213 62.100 0.198 0.000 1.173 115 T CB -0.635 68.359 68.868 0.209 0.000 0.864 115 T HN 0.377 nan 8.240 nan 0.000 0.425 116 H N -0.270 118.901 119.070 0.169 0.000 2.289 116 H HA -0.138 4.418 4.556 -0.000 0.000 0.296 116 H C 2.269 177.682 175.328 0.141 0.000 1.091 116 H CA 2.253 58.393 56.048 0.153 0.000 1.274 116 H CB -0.530 29.303 29.762 0.119 0.000 1.364 116 H HN 0.396 nan 8.280 nan 0.000 0.490 117 F N 2.163 122.198 119.950 0.142 0.000 2.126 117 F HA -0.224 4.303 4.527 -0.000 0.000 0.299 117 F C 2.081 177.862 175.800 -0.032 0.000 1.096 117 F CA 1.828 59.865 58.000 0.062 0.000 1.255 117 F CB -0.498 38.526 39.000 0.039 0.000 0.997 117 F HN 0.086 nan 8.300 nan 0.000 0.479 118 D N -0.756 119.527 120.400 -0.195 0.000 2.158 118 D HA -0.202 4.438 4.640 -0.000 0.000 0.197 118 D C 1.537 177.484 176.300 -0.588 0.000 0.995 118 D CA 1.632 55.357 54.000 -0.459 0.000 0.846 118 D CB -0.487 40.058 40.800 -0.425 0.000 0.941 118 D HN 0.506 nan 8.370 nan 0.000 0.456 119 H N -0.369 118.576 119.070 -0.208 0.000 2.487 119 H HA 0.203 4.759 4.556 -0.000 0.000 0.290 119 H C 1.218 176.407 175.328 -0.233 0.000 1.081 119 H CA -0.108 55.819 56.048 -0.202 0.000 1.116 119 H CB 0.556 30.213 29.762 -0.175 0.000 1.560 119 H HN 0.255 nan 8.280 nan 0.000 0.548 120 E N 1.103 121.191 120.200 -0.186 0.000 2.058 120 E HA -0.087 4.263 4.350 -0.000 0.000 0.194 120 E C 0.566 177.111 176.600 -0.092 0.000 0.997 120 E CA 0.808 57.126 56.400 -0.137 0.000 0.801 120 E CB 0.394 30.018 29.700 -0.127 0.000 0.746 120 E HN 0.226 nan 8.360 nan 0.000 0.450 121 R N 1.273 121.710 120.500 -0.106 0.000 2.438 121 R HA 0.234 4.574 4.340 -0.000 0.000 0.287 121 R C 0.462 176.739 176.300 -0.040 0.000 1.077 121 R CA -0.062 55.999 56.100 -0.065 0.000 1.034 121 R CB 0.540 30.796 30.300 -0.074 0.000 0.993 121 R HN 0.270 nan 8.270 nan 0.000 0.459 122 I N -0.462 120.093 120.570 -0.024 0.000 2.863 122 I HA 0.515 4.685 4.170 -0.000 0.000 0.311 122 I C -1.975 174.136 176.117 -0.010 0.000 1.026 122 I CA -2.891 58.401 61.300 -0.014 0.000 1.077 122 I CB 1.286 39.281 38.000 -0.008 0.000 1.262 122 I HN 0.285 nan 8.210 nan 0.000 0.461 123 P HA 0.073 nan 4.420 nan 0.000 0.264 123 P C -0.661 176.643 177.300 0.006 0.000 1.193 123 P CA 0.068 63.168 63.100 -0.000 0.000 0.763 123 P CB 0.324 32.027 31.700 0.004 0.000 0.810 124 E N 2.985 123.190 120.200 0.008 0.000 2.408 124 E HA 0.135 4.485 4.350 -0.000 0.000 0.259 124 E C -0.383 176.234 176.600 0.028 0.000 1.110 124 E CA -0.796 55.614 56.400 0.016 0.000 0.929 124 E CB 0.572 30.280 29.700 0.013 0.000 0.971 124 E HN 0.263 nan 8.360 nan 0.000 0.438 125 R N 0.930 121.454 120.500 0.040 0.000 2.756 125 R HA -0.009 4.331 4.340 -0.000 0.000 0.264 125 R C 1.397 177.737 176.300 0.066 0.000 1.026 125 R CA -0.339 55.796 56.100 0.058 0.000 1.121 125 R CB 0.196 30.543 30.300 0.080 0.000 0.999 125 R HN 0.565 nan 8.270 nan 0.000 0.449 126 I N 1.096 121.716 120.570 0.082 0.000 2.099 126 I HA -0.146 4.024 4.170 -0.000 0.000 0.239 126 I C 1.282 177.447 176.117 0.079 0.000 1.066 126 I CA 1.627 62.976 61.300 0.081 0.000 1.324 126 I CB -1.158 36.904 38.000 0.104 0.000 1.037 126 I HN 0.390 nan 8.210 nan 0.000 0.401 127 V N -2.635 117.359 119.914 0.133 0.000 3.103 127 V HA 0.462 4.582 4.120 -0.000 0.000 0.318 127 V C 0.446 176.646 176.094 0.177 0.000 1.114 127 V CA -0.849 61.514 62.300 0.103 0.000 1.020 127 V CB 1.330 33.247 31.823 0.158 0.000 1.085 127 V HN 0.483 nan 8.190 nan 0.000 0.446 128 H N 0.084 119.211 119.070 0.094 0.000 2.692 128 H HA -0.213 4.343 4.556 -0.000 0.000 0.316 128 H C 1.454 176.807 175.328 0.041 0.000 1.176 128 H CA 0.761 56.851 56.048 0.071 0.000 1.142 128 H CB -1.202 28.598 29.762 0.063 0.000 1.475 128 H HN 1.095 nan 8.280 nan 0.000 0.423 129 A N 0.754 123.636 122.820 0.104 0.000 2.015 129 A HA -0.086 4.234 4.320 -0.000 0.000 0.219 129 A C 1.726 179.346 177.584 0.060 0.000 1.163 129 A CA 1.176 53.254 52.037 0.068 0.000 0.646 129 A CB 0.011 19.033 19.000 0.036 0.000 0.806 129 A HN 0.301 nan 8.150 nan 0.000 0.448 130 R N 0.398 120.940 120.500 0.069 0.000 2.205 130 R HA 0.495 4.835 4.340 -0.000 0.000 0.342 130 R C -0.064 176.279 176.300 0.072 0.000 1.058 130 R CA 0.617 56.755 56.100 0.063 0.000 0.904 130 R CB 0.190 30.528 30.300 0.064 0.000 1.089 130 R HN 0.231 nan 8.270 nan 0.000 0.471 131 G N 1.035 109.861 108.800 0.043 0.000 2.574 131 G HA2 0.595 4.555 3.960 -0.000 0.000 0.299 131 G HA3 0.595 4.555 3.960 -0.000 0.000 0.299 131 G C -1.386 173.510 174.900 -0.007 0.000 1.298 131 G CA -0.598 44.502 45.100 -0.000 0.000 0.952 131 G HN 0.515 nan 8.290 nan 0.000 0.477 132 S N -1.040 114.619 115.700 -0.069 0.000 2.547 132 S HA 0.858 5.328 4.470 -0.000 0.000 0.281 132 S C -0.128 174.335 174.600 -0.228 0.000 1.118 132 S CA -0.215 57.950 58.200 -0.060 0.000 0.947 132 S CB 1.771 65.020 63.200 0.082 0.000 1.053 132 S HN 1.345 nan 8.310 nan 0.000 0.482 133 A N 1.558 124.219 122.820 -0.264 0.000 2.524 133 A HA 1.073 5.393 4.320 -0.000 0.000 0.286 133 A C -1.086 176.251 177.584 -0.411 0.000 1.203 133 A CA -0.592 51.093 52.037 -0.587 0.000 0.736 133 A CB 1.486 19.953 19.000 -0.888 0.000 1.322 133 A HN 1.643 nan 8.150 nan 0.000 0.424 134 A N -0.234 122.212 122.820 -0.623 0.000 2.583 134 A HA 0.620 4.940 4.320 -0.000 0.000 0.292 134 A C -1.517 175.980 177.584 -0.144 0.000 1.045 134 A CA -0.689 51.244 52.037 -0.173 0.000 0.672 134 A CB 0.462 19.409 19.000 -0.089 0.000 1.283 134 A HN 0.892 nan 8.150 nan 0.000 0.419 135 H N -0.027 119.167 119.070 0.208 0.000 2.467 135 H HA 0.686 5.242 4.556 -0.000 0.000 0.331 135 H C 0.540 175.930 175.328 0.103 0.000 1.120 135 H CA 0.792 56.980 56.048 0.233 0.000 1.270 135 H CB 1.883 31.746 29.762 0.168 0.000 1.466 135 H HN 1.183 nan 8.280 nan 0.000 0.504 136 G N 1.431 110.366 108.800 0.225 0.000 2.634 136 G HA2 0.405 4.365 3.960 -0.000 0.000 0.309 136 G HA3 0.405 4.365 3.960 -0.000 0.000 0.309 136 G C -2.013 173.027 174.900 0.233 0.000 1.299 136 G CA -0.704 44.477 45.100 0.135 0.000 0.798 136 G HN 0.585 nan 8.290 nan 0.000 0.490 137 Y N -1.903 118.495 120.300 0.165 0.000 2.644 137 Y HA 0.865 5.414 4.550 -0.000 0.000 0.338 137 Y C -1.595 174.508 175.900 0.337 0.000 1.119 137 Y CA -2.378 55.863 58.100 0.235 0.000 1.060 137 Y CB 2.001 40.566 38.460 0.175 0.000 1.294 137 Y HN 0.900 nan 8.280 nan 0.000 0.472 138 F N 2.388 122.597 119.950 0.431 0.000 2.596 138 F HA 0.557 5.084 4.527 -0.000 0.000 0.311 138 F C -1.828 174.190 175.800 0.364 0.000 1.116 138 F CA -0.420 57.802 58.000 0.370 0.000 0.957 138 F CB 2.028 41.333 39.000 0.508 0.000 1.250 138 F HN 0.862 nan 8.300 nan 0.000 0.444 139 Q N 6.608 125.987 119.800 -0.702 0.000 2.345 139 Q HA 0.606 4.946 4.340 -0.000 0.000 0.275 139 Q C -3.245 172.129 176.000 -1.043 0.000 1.063 139 Q CA -2.069 53.309 55.803 -0.709 0.000 0.819 139 Q CB 2.894 31.537 28.738 -0.158 0.000 1.356 139 Q HN 0.410 nan 8.270 nan 0.000 0.418 140 P HA 0.105 nan 4.420 nan 0.000 0.275 140 P C -0.298 176.863 177.300 -0.232 0.000 1.266 140 P CA -0.157 62.637 63.100 -0.511 0.000 0.793 140 P CB 0.656 32.192 31.700 -0.273 0.000 1.074 141 Y N -0.359 119.877 120.300 -0.108 0.000 2.397 141 Y HA 0.037 4.587 4.550 -0.000 0.000 0.292 141 Y C 1.125 176.992 175.900 -0.054 0.000 1.115 141 Y CA 0.156 58.219 58.100 -0.061 0.000 1.208 141 Y CB 0.436 38.878 38.460 -0.030 0.000 1.046 141 Y HN 0.335 nan 8.280 nan 0.000 0.552 142 K N -0.868 119.586 120.400 0.090 0.000 2.578 142 K HA 0.262 4.582 4.320 -0.000 0.000 0.269 142 K C -0.839 175.751 176.600 -0.016 0.000 0.941 142 K CA -0.824 55.484 56.287 0.034 0.000 0.847 142 K CB 1.296 33.824 32.500 0.046 0.000 1.397 142 K HN -0.191 nan 8.250 nan 0.000 0.422 143 S N 2.001 117.686 115.700 -0.026 0.000 2.593 143 S HA -0.014 4.456 4.470 -0.000 0.000 0.300 143 S C 0.595 175.164 174.600 -0.052 0.000 1.267 143 S CA -0.324 57.847 58.200 -0.048 0.000 1.065 143 S CB -0.106 63.072 63.200 -0.037 0.000 0.807 143 S HN 0.612 nan 8.310 nan 0.000 0.499 144 L N 4.804 125.977 121.223 -0.083 0.000 2.653 144 L HA 0.079 4.419 4.340 -0.000 0.000 0.231 144 L C 2.314 179.140 176.870 -0.074 0.000 1.153 144 L CA 0.461 55.253 54.840 -0.081 0.000 0.933 144 L CB -0.481 41.507 42.059 -0.120 0.000 1.175 144 L HN 0.926 nan 8.230 nan 0.000 0.473 145 S N -1.313 114.347 115.700 -0.066 0.000 2.440 145 S HA -0.206 4.264 4.470 -0.000 0.000 0.238 145 S C 1.294 175.866 174.600 -0.047 0.000 1.010 145 S CA 1.281 59.446 58.200 -0.059 0.000 0.972 145 S CB -0.131 63.041 63.200 -0.047 0.000 0.774 145 S HN 0.367 nan 8.310 nan 0.000 0.501 146 D N 2.192 122.568 120.400 -0.040 0.000 2.117 146 D HA -0.058 4.582 4.640 -0.000 0.000 0.197 146 D C 1.913 178.190 176.300 -0.037 0.000 0.987 146 D CA 1.793 55.773 54.000 -0.033 0.000 0.829 146 D CB -0.301 40.484 40.800 -0.026 0.000 0.961 146 D HN 0.788 nan 8.370 nan 0.000 0.460 147 I N -3.491 117.053 120.570 -0.042 0.000 2.867 147 I HA 0.129 4.299 4.170 -0.000 0.000 0.265 147 I C 0.653 176.739 176.117 -0.052 0.000 1.162 147 I CA 0.342 61.615 61.300 -0.044 0.000 1.471 147 I CB 0.395 38.373 38.000 -0.037 0.000 1.123 147 I HN -0.172 nan 8.210 nan 0.000 0.440 148 T N 1.671 116.186 114.554 -0.064 0.000 3.071 148 T HA 0.241 4.591 4.350 -0.000 0.000 0.311 148 T C 0.259 174.911 174.700 -0.081 0.000 1.042 148 T CA -0.818 61.237 62.100 -0.075 0.000 1.028 148 T CB 1.568 70.376 68.868 -0.102 0.000 1.068 148 T HN 0.422 nan 8.240 nan 0.000 0.451 149 K N 3.456 123.819 120.400 -0.061 0.000 2.589 149 K HA 0.345 4.665 4.320 -0.000 0.000 0.192 149 K C 0.718 177.285 176.600 -0.055 0.000 1.029 149 K CA 0.140 56.396 56.287 -0.051 0.000 1.031 149 K CB -0.078 32.402 32.500 -0.033 0.000 0.821 149 K HN 0.507 nan 8.250 nan 0.000 0.502 150 A N 2.026 124.796 122.820 -0.084 0.000 2.444 150 A HA 0.016 4.336 4.320 -0.000 0.000 0.287 150 A C 0.279 177.816 177.584 -0.078 0.000 1.195 150 A CA -0.140 51.854 52.037 -0.073 0.000 0.858 150 A CB -0.093 18.837 19.000 -0.116 0.000 1.117 150 A HN 0.492 nan 8.150 nan 0.000 0.521 151 D N 2.376 122.780 120.400 0.006 0.000 2.472 151 D HA -0.349 4.291 4.640 -0.000 0.000 0.194 151 D C 1.449 177.770 176.300 0.034 0.000 1.023 151 D CA 3.092 57.113 54.000 0.034 0.000 0.869 151 D CB -0.401 40.447 40.800 0.081 0.000 0.997 151 D HN 0.825 nan 8.370 nan 0.000 0.463 152 F N -0.570 119.348 119.950 -0.052 0.000 2.323 152 F HA -0.070 4.457 4.527 -0.000 0.000 0.301 152 F C 1.368 177.205 175.800 0.061 0.000 1.060 152 F CA 0.591 58.600 58.000 0.015 0.000 1.398 152 F CB -0.409 38.587 39.000 -0.007 0.000 1.075 152 F HN 0.013 nan 8.300 nan 0.000 0.540 153 L N 0.839 121.678 121.223 -0.639 0.000 2.769 153 L HA 0.184 4.524 4.340 -0.000 0.000 0.240 153 L C 1.870 178.589 176.870 -0.252 0.000 1.163 153 L CA 0.346 54.874 54.840 -0.520 0.000 0.962 153 L CB -0.052 41.567 42.059 -0.732 0.000 1.258 153 L HN 0.311 nan 8.230 nan 0.000 0.513 154 S N -1.892 113.714 115.700 -0.156 0.000 2.575 154 S HA 0.066 4.536 4.470 -0.000 0.000 0.215 154 S C 0.221 174.788 174.600 -0.056 0.000 0.966 154 S CA -0.164 57.982 58.200 -0.091 0.000 0.911 154 S CB -0.063 63.100 63.200 -0.061 0.000 0.780 154 S HN 0.415 nan 8.310 nan 0.000 0.514 155 D N 0.312 120.680 120.400 -0.054 0.000 2.414 155 D HA 0.173 4.813 4.640 -0.000 0.000 0.187 155 D C -2.897 173.385 176.300 -0.031 0.000 1.255 155 D CA -1.085 52.896 54.000 -0.030 0.000 0.825 155 D CB 1.332 42.124 40.800 -0.013 0.000 1.912 155 D HN -0.106 nan 8.370 nan 0.000 0.530 156 P HA -0.031 nan 4.420 nan 0.000 0.231 156 P C 0.611 177.903 177.300 -0.013 0.000 1.158 156 P CA 0.542 63.626 63.100 -0.027 0.000 0.763 156 P CB 0.370 32.076 31.700 0.011 0.000 0.805 157 N N -0.222 118.476 118.700 -0.004 0.000 2.395 157 N HA -0.027 4.713 4.740 -0.000 0.000 0.175 157 N C 0.762 176.279 175.510 0.012 0.000 1.029 157 N CA 0.446 53.498 53.050 0.003 0.000 0.897 157 N CB -0.260 38.229 38.487 0.004 0.000 0.991 157 N HN 0.213 nan 8.380 nan 0.000 0.441 158 K N 1.564 121.977 120.400 0.022 0.000 2.412 158 K HA 0.111 4.431 4.320 -0.000 0.000 0.284 158 K C -0.395 176.255 176.600 0.083 0.000 1.046 158 K CA 0.156 56.477 56.287 0.056 0.000 0.999 158 K CB 0.414 32.958 32.500 0.073 0.000 0.941 158 K HN -0.031 nan 8.250 nan 0.000 0.474 159 I N 4.572 125.202 120.570 0.100 0.000 2.307 159 I HA 0.094 4.264 4.170 -0.000 0.000 0.289 159 I C -0.075 176.187 176.117 0.242 0.000 1.021 159 I CA -0.375 61.013 61.300 0.147 0.000 1.224 159 I CB 1.335 39.361 38.000 0.043 0.000 1.376 159 I HN 0.555 nan 8.210 nan 0.000 0.470 160 T N 8.464 123.260 114.554 0.403 0.000 2.767 160 T HA 0.332 4.681 4.350 -0.000 0.000 0.288 160 T C -2.327 172.669 174.700 0.493 0.000 0.963 160 T CA -1.233 61.148 62.100 0.468 0.000 1.019 160 T CB 1.301 70.539 68.868 0.617 0.000 0.923 160 T HN 0.325 nan 8.240 nan 0.000 0.468 161 P HA 0.360 nan 4.420 nan 0.000 0.272 161 P C -0.863 176.723 177.300 0.477 0.000 1.223 161 P CA -0.464 62.844 63.100 0.346 0.000 0.784 161 P CB 0.584 32.354 31.700 0.115 0.000 0.923 162 V N -1.199 118.939 119.914 0.373 0.000 3.012 162 V HA 0.684 4.804 4.120 -0.000 0.000 0.307 162 V C -1.486 174.777 176.094 0.283 0.000 1.166 162 V CA -0.899 61.556 62.300 0.258 0.000 0.974 162 V CB 2.086 33.841 31.823 -0.114 0.000 1.040 162 V HN 0.308 nan 8.190 nan 0.000 0.428 163 F N 3.040 122.988 119.950 -0.003 0.000 2.495 163 F HA 0.888 5.415 4.527 -0.000 0.000 0.327 163 F C -0.572 174.996 175.800 -0.387 0.000 1.103 163 F CA -1.080 56.793 58.000 -0.211 0.000 0.949 163 F CB 2.074 40.997 39.000 -0.127 0.000 1.142 163 F HN 0.546 nan 8.300 nan 0.000 0.457 164 V N 6.536 125.858 119.914 -0.987 0.000 2.577 164 V HA 0.517 4.637 4.120 -0.000 0.000 0.303 164 V C -0.766 174.585 176.094 -1.240 0.000 1.042 164 V CA -0.816 60.888 62.300 -0.994 0.000 0.872 164 V CB 2.032 33.288 31.823 -0.945 0.000 0.998 164 V HN 0.716 nan 8.190 nan 0.000 0.423 165 R N 3.816 123.707 120.500 -1.016 0.000 2.393 165 R HA 0.655 4.995 4.340 -0.000 0.000 0.315 165 R C -1.440 174.362 176.300 -0.830 0.000 0.952 165 R CA -0.395 55.189 56.100 -0.860 0.000 0.842 165 R CB 1.170 31.143 30.300 -0.544 0.000 1.163 165 R HN 0.560 nan 8.270 nan 0.000 0.450 166 F N 1.608 121.183 119.950 -0.624 0.000 2.403 166 F HA 0.522 5.049 4.527 -0.000 0.000 0.326 166 F C 0.561 176.060 175.800 -0.501 0.000 1.081 166 F CA -0.358 57.199 58.000 -0.738 0.000 1.041 166 F CB 2.080 40.148 39.000 -1.554 0.000 1.234 166 F HN 0.544 nan 8.300 nan 0.000 0.503 167 S N -1.082 114.595 115.700 -0.038 0.000 2.565 167 S HA 0.559 5.029 4.470 -0.000 0.000 0.269 167 S C -0.587 174.166 174.600 0.254 0.000 1.153 167 S CA -0.932 57.342 58.200 0.124 0.000 0.835 167 S CB 1.157 64.469 63.200 0.188 0.000 1.122 167 S HN 0.691 nan 8.310 nan 0.000 0.462 168 T N -0.259 114.424 114.554 0.216 0.000 3.051 168 T HA 0.595 4.945 4.350 -0.000 0.000 0.356 168 T C 1.017 175.769 174.700 0.087 0.000 1.204 168 T CA 0.185 62.386 62.100 0.169 0.000 0.990 168 T CB -0.210 68.721 68.868 0.104 0.000 1.628 168 T HN 0.766 nan 8.240 nan 0.000 0.550 169 V N -0.401 119.496 119.914 -0.030 0.000 3.161 169 V HA 0.124 4.244 4.120 -0.000 0.000 0.221 169 V C 2.624 178.631 176.094 -0.144 0.000 1.296 169 V CA 0.140 62.301 62.300 -0.231 0.000 1.306 169 V CB -0.354 31.387 31.823 -0.136 0.000 1.171 169 V HN 0.790 nan 8.190 nan 0.000 0.513 170 Q N 1.293 121.037 119.800 -0.095 0.000 2.033 170 Q HA 0.056 4.396 4.340 -0.000 0.000 0.196 170 Q C 1.351 177.305 176.000 -0.077 0.000 0.970 170 Q CA 1.513 57.251 55.803 -0.108 0.000 0.828 170 Q CB -0.415 28.240 28.738 -0.138 0.000 0.895 170 Q HN 0.591 nan 8.270 nan 0.000 0.440 171 G N -0.171 108.597 108.800 -0.054 0.000 2.699 171 G HA2 0.304 4.264 3.960 -0.000 0.000 0.246 171 G HA3 0.304 4.264 3.960 -0.000 0.000 0.246 171 G C 0.199 175.084 174.900 -0.026 0.000 1.219 171 G CA 0.100 45.175 45.100 -0.043 0.000 0.866 171 G HN 0.385 nan 8.290 nan 0.000 0.572 172 G N -1.462 107.322 108.800 -0.026 0.000 2.525 172 G HA2 0.515 4.475 3.960 -0.000 0.000 0.287 172 G HA3 0.515 4.475 3.960 -0.000 0.000 0.287 172 G C 1.289 176.190 174.900 0.001 0.000 1.350 172 G CA 0.467 45.558 45.100 -0.015 0.000 1.039 172 G HN 1.052 nan 8.290 nan 0.000 0.513 173 A N -1.170 121.652 122.820 0.004 0.000 2.019 173 A HA 0.158 4.478 4.320 -0.000 0.000 0.219 173 A C 2.125 179.717 177.584 0.013 0.000 1.164 173 A CA 2.044 54.089 52.037 0.014 0.000 0.644 173 A CB -0.425 18.582 19.000 0.012 0.000 0.805 173 A HN 1.144 nan 8.150 nan 0.000 0.449 174 G N -0.267 108.534 108.800 0.002 0.000 3.502 174 G HA2 0.353 4.313 3.960 -0.000 0.000 0.267 174 G HA3 0.353 4.313 3.960 -0.000 0.000 0.267 174 G C 0.653 175.550 174.900 -0.005 0.000 1.090 174 G CA 0.677 45.777 45.100 0.000 0.000 0.795 174 G HN 0.660 nan 8.290 nan 0.000 0.535 175 S N -0.000 115.697 115.700 -0.005 0.000 2.641 175 S HA 0.704 5.174 4.470 -0.000 0.000 0.261 175 S C 0.669 175.270 174.600 0.001 0.000 1.257 175 S CA 0.034 58.227 58.200 -0.012 0.000 0.983 175 S CB 1.344 64.532 63.200 -0.019 0.000 0.990 175 S HN 0.632 nan 8.310 nan 0.000 0.572 176 A N 0.207 123.024 122.820 -0.005 0.000 2.332 176 A HA 0.358 4.678 4.320 -0.000 0.000 0.258 176 A C 0.681 178.275 177.584 0.017 0.000 1.087 176 A CA -0.454 51.583 52.037 0.001 0.000 0.802 176 A CB -0.210 18.784 19.000 -0.009 0.000 1.042 176 A HN 0.874 nan 8.150 nan 0.000 0.489 177 D N 0.135 120.545 120.400 0.017 0.000 2.234 177 D HA -0.011 4.629 4.640 -0.000 0.000 0.205 177 D C 0.655 176.949 176.300 -0.010 0.000 0.962 177 D CA 1.839 55.853 54.000 0.023 0.000 0.855 177 D CB -0.045 40.751 40.800 -0.006 0.000 0.951 177 D HN 0.604 nan 8.370 nan 0.000 0.500 178 T N 0.363 114.905 114.554 -0.021 0.000 3.400 178 T HA 0.467 4.817 4.350 -0.000 0.000 0.364 178 T C 0.185 174.880 174.700 -0.008 0.000 1.636 178 T CA -0.723 61.359 62.100 -0.029 0.000 1.211 178 T CB 0.100 68.946 68.868 -0.037 0.000 1.180 178 T HN -0.109 nan 8.240 nan 0.000 0.730 179 V N -0.580 119.337 119.914 0.006 0.000 2.876 179 V HA 0.657 4.777 4.120 -0.000 0.000 0.312 179 V C 0.004 176.117 176.094 0.030 0.000 1.085 179 V CA -1.829 60.479 62.300 0.013 0.000 0.945 179 V CB 1.946 33.774 31.823 0.008 0.000 1.017 179 V HN 0.659 nan 8.190 nan 0.000 0.428 180 R N 1.977 122.499 120.500 0.037 0.000 2.489 180 R HA 0.471 4.811 4.340 -0.000 0.000 0.287 180 R C -0.766 175.565 176.300 0.052 0.000 1.053 180 R CA 0.668 56.804 56.100 0.059 0.000 1.036 180 R CB 0.155 30.499 30.300 0.073 0.000 0.966 180 R HN 1.036 nan 8.270 nan 0.000 0.432 181 D N 2.973 123.426 120.400 0.088 0.000 2.983 181 D HA 0.086 4.726 4.640 -0.000 0.000 0.269 181 D C -0.663 175.740 176.300 0.173 0.000 1.121 181 D CA -0.607 53.453 54.000 0.100 0.000 0.724 181 D CB 0.775 41.616 40.800 0.068 0.000 1.381 181 D HN 0.205 nan 8.370 nan 0.000 0.442 182 I N 1.408 122.119 120.570 0.235 0.000 3.112 182 I HA 0.127 4.297 4.170 -0.000 0.000 0.284 182 I C 1.165 177.436 176.117 0.257 0.000 1.227 182 I CA 0.259 61.722 61.300 0.271 0.000 1.369 182 I CB -0.156 38.069 38.000 0.375 0.000 1.376 182 I HN 0.285 nan 8.210 nan 0.000 0.608 183 R N 2.309 122.982 120.500 0.288 0.000 2.832 183 R HA 0.676 5.016 4.340 -0.000 0.000 0.271 183 R C -0.134 176.388 176.300 0.370 0.000 0.996 183 R CA -0.827 55.466 56.100 0.323 0.000 0.977 183 R CB 1.265 31.764 30.300 0.333 0.000 1.168 183 R HN 0.795 nan 8.270 nan 0.000 0.482 184 G N 0.299 109.321 108.800 0.370 0.000 2.417 184 G HA2 0.613 4.573 3.960 -0.000 0.000 0.334 184 G HA3 0.613 4.573 3.960 -0.000 0.000 0.334 184 G C -1.549 173.494 174.900 0.237 0.000 1.150 184 G CA -0.173 45.075 45.100 0.247 0.000 0.923 184 G HN 0.317 nan 8.290 nan 0.000 0.485 185 F N 1.446 121.394 119.950 -0.003 0.000 3.164 185 F HA 0.673 5.200 4.527 -0.000 0.000 0.375 185 F C -0.446 175.249 175.800 -0.175 0.000 1.257 185 F CA -1.658 56.328 58.000 -0.024 0.000 1.171 185 F CB 1.043 40.143 39.000 0.166 0.000 1.588 185 F HN 0.734 nan 8.300 nan 0.000 0.604 186 A N 3.220 126.035 122.820 -0.007 0.000 2.365 186 A HA 0.898 5.218 4.320 -0.000 0.000 0.318 186 A C -0.922 176.481 177.584 -0.301 0.000 1.091 186 A CA -0.591 51.348 52.037 -0.164 0.000 0.763 186 A CB 1.461 20.308 19.000 -0.254 0.000 1.248 186 A HN 0.550 nan 8.150 nan 0.000 0.442 187 T N 1.592 115.941 114.554 -0.341 0.000 2.921 187 T HA 0.408 4.758 4.350 -0.000 0.000 0.297 187 T C -0.626 173.681 174.700 -0.655 0.000 1.013 187 T CA -0.527 61.250 62.100 -0.538 0.000 0.990 187 T CB 1.365 69.881 68.868 -0.586 0.000 1.023 187 T HN 0.623 nan 8.240 nan 0.000 0.447 188 K N 2.969 122.996 120.400 -0.623 0.000 2.263 188 K HA 0.488 4.808 4.320 -0.000 0.000 0.272 188 K C -1.294 174.882 176.600 -0.707 0.000 1.033 188 K CA -0.603 55.322 56.287 -0.603 0.000 0.884 188 K CB 0.385 32.608 32.500 -0.462 0.000 1.107 188 K HN 0.456 nan 8.250 nan 0.000 0.460 189 F N 4.407 124.098 119.950 -0.431 0.000 2.361 189 F HA 0.230 4.757 4.527 -0.000 0.000 0.364 189 F C -0.363 175.270 175.800 -0.278 0.000 1.120 189 F CA -0.718 57.109 58.000 -0.288 0.000 1.102 189 F CB 0.707 39.478 39.000 -0.383 0.000 1.183 189 F HN 0.478 nan 8.300 nan 0.000 0.476 190 Y N 1.883 122.255 120.300 0.121 0.000 2.570 190 Y HA 0.151 4.701 4.550 -0.000 0.000 0.336 190 Y C 1.166 177.130 175.900 0.108 0.000 1.284 190 Y CA -0.839 57.315 58.100 0.089 0.000 1.761 190 Y CB -0.509 37.998 38.460 0.079 0.000 1.724 190 Y HN 0.500 nan 8.280 nan 0.000 0.455 191 T N -2.663 111.987 114.554 0.159 0.000 2.849 191 T HA 0.125 4.475 4.350 -0.000 0.000 0.284 191 T C 0.891 175.676 174.700 0.141 0.000 1.004 191 T CA -0.773 61.419 62.100 0.154 0.000 1.021 191 T CB 1.033 69.948 68.868 0.079 0.000 1.013 191 T HN 0.650 nan 8.240 nan 0.000 0.527 192 E N 0.216 120.498 120.200 0.138 0.000 2.516 192 E HA 0.012 4.362 4.350 -0.000 0.000 0.199 192 E C 0.957 177.605 176.600 0.079 0.000 1.069 192 E CA 0.441 56.902 56.400 0.102 0.000 0.876 192 E CB 0.072 29.826 29.700 0.091 0.000 0.843 192 E HN 0.764 nan 8.360 nan 0.000 0.530 193 E N 0.287 120.535 120.200 0.079 0.000 2.693 193 E HA 0.246 4.596 4.350 -0.000 0.000 0.214 193 E C 0.050 176.678 176.600 0.048 0.000 0.990 193 E CA -0.273 56.162 56.400 0.058 0.000 1.047 193 E CB 1.289 31.022 29.700 0.055 0.000 1.039 193 E HN 0.220 nan 8.360 nan 0.000 0.475 194 G N 1.060 109.891 108.800 0.051 0.000 2.334 194 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.566 194 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.566 194 G C -0.922 173.993 174.900 0.024 0.000 1.413 194 G CA -1.119 44.004 45.100 0.038 0.000 0.993 194 G HN 0.027 nan 8.290 nan 0.000 0.642 195 I N 0.673 121.240 120.570 -0.004 0.000 2.533 195 I HA 0.336 4.506 4.170 -0.000 0.000 0.284 195 I C -0.055 176.049 176.117 -0.022 0.000 1.109 195 I CA 0.055 61.313 61.300 -0.070 0.000 1.412 195 I CB 0.830 38.737 38.000 -0.155 0.000 1.396 195 I HN 0.444 nan 8.210 nan 0.000 0.543 196 F N 6.627 126.445 119.950 -0.220 0.000 2.403 196 F HA 0.423 4.950 4.527 -0.000 0.000 0.355 196 F C -0.495 175.209 175.800 -0.161 0.000 1.119 196 F CA -0.846 57.018 58.000 -0.227 0.000 1.007 196 F CB 0.683 39.424 39.000 -0.431 0.000 1.194 196 F HN 0.349 nan 8.300 nan 0.000 0.443 197 D N 6.435 126.386 120.400 -0.748 0.000 2.280 197 D HA 0.274 4.914 4.640 -0.000 0.000 0.236 197 D C -1.128 174.573 176.300 -0.998 0.000 1.082 197 D CA -0.061 53.513 54.000 -0.711 0.000 0.834 197 D CB 2.078 42.643 40.800 -0.392 0.000 1.100 197 D HN 0.558 nan 8.370 nan 0.000 0.486 198 L N 4.127 124.844 121.223 -0.844 0.000 2.324 198 L HA 0.333 4.673 4.340 -0.000 0.000 0.274 198 L C -1.406 175.289 176.870 -0.291 0.000 1.012 198 L CA -0.661 53.800 54.840 -0.631 0.000 0.859 198 L CB 1.341 43.076 42.059 -0.541 0.000 1.224 198 L HN 0.036 nan 8.230 nan 0.000 0.429 199 V N 5.111 124.902 119.914 -0.204 0.000 2.313 199 V HA 0.906 5.026 4.120 -0.000 0.000 0.278 199 V C 0.645 176.702 176.094 -0.061 0.000 1.017 199 V CA 0.006 62.221 62.300 -0.141 0.000 0.823 199 V CB 0.558 32.288 31.823 -0.156 0.000 1.010 199 V HN 0.879 nan 8.190 nan 0.000 0.443 200 G N 3.605 112.384 108.800 -0.036 0.000 2.733 200 G HA2 0.605 4.565 3.960 -0.000 0.000 0.288 200 G HA3 0.605 4.565 3.960 -0.000 0.000 0.288 200 G C -1.004 173.940 174.900 0.074 0.000 1.373 200 G CA -0.720 44.385 45.100 0.010 0.000 0.895 200 G HN 0.472 nan 8.290 nan 0.000 0.479 201 N N -0.456 118.316 118.700 0.120 0.000 2.867 201 N HA 0.199 4.939 4.740 -0.000 0.000 0.326 201 N C 0.314 176.032 175.510 0.346 0.000 1.355 201 N CA -0.615 52.578 53.050 0.238 0.000 0.830 201 N CB 0.482 39.109 38.487 0.233 0.000 1.152 201 N HN 0.593 nan 8.380 nan 0.000 0.569 202 N N -0.880 118.040 118.700 0.366 0.000 2.238 202 N HA -0.001 4.739 4.740 -0.000 0.000 0.222 202 N C -0.605 175.170 175.510 0.441 0.000 1.133 202 N CA -0.222 53.101 53.050 0.454 0.000 0.854 202 N CB -0.074 38.640 38.487 0.377 0.000 1.041 202 N HN 0.523 nan 8.380 nan 0.000 0.510 203 T N -3.257 111.364 114.554 0.112 0.000 2.907 203 T HA 0.512 4.862 4.350 -0.000 0.000 0.292 203 T C -2.643 171.350 174.700 -1.177 0.000 1.043 203 T CA -1.678 60.038 62.100 -0.639 0.000 1.003 203 T CB 2.793 71.307 68.868 -0.589 0.000 1.084 203 T HN -0.254 nan 8.240 nan 0.000 0.483 204 P HA 0.236 nan 4.420 nan 0.000 0.249 204 P C 0.290 177.084 177.300 -0.844 0.000 1.229 204 P CA 0.038 62.190 63.100 -1.580 0.000 0.788 204 P CB -0.204 30.608 31.700 -1.480 0.000 1.072 205 I N -5.054 115.025 120.570 -0.819 0.000 3.191 205 I HA 0.487 4.657 4.170 -0.000 0.000 0.313 205 I C -1.386 174.529 176.117 -0.336 0.000 1.193 205 I CA -1.894 59.098 61.300 -0.514 0.000 0.968 205 I CB 1.550 39.233 38.000 -0.528 0.000 1.262 205 I HN -0.256 nan 8.210 nan 0.000 0.456 206 F N 0.916 120.630 119.950 -0.394 0.000 2.457 206 F HA 0.441 4.968 4.527 -0.000 0.000 0.330 206 F C 0.763 176.376 175.800 -0.312 0.000 1.069 206 F CA -0.759 57.047 58.000 -0.324 0.000 1.009 206 F CB 1.658 40.561 39.000 -0.161 0.000 1.276 206 F HN 0.458 nan 8.300 nan 0.000 0.492 207 F N 2.078 121.387 119.950 -1.068 0.000 2.102 207 F HA -0.104 4.422 4.527 -0.000 0.000 0.298 207 F C 0.805 176.281 175.800 -0.541 0.000 1.105 207 F CA 1.132 58.595 58.000 -0.894 0.000 1.239 207 F CB -0.149 37.898 39.000 -1.588 0.000 0.991 207 F HN 0.142 nan 8.300 nan 0.000 0.474 208 I N -3.194 117.212 120.570 -0.273 0.000 2.910 208 I HA 0.338 4.508 4.170 -0.000 0.000 0.310 208 I C 0.406 176.592 176.117 0.114 0.000 1.043 208 I CA -0.866 60.433 61.300 -0.002 0.000 1.053 208 I CB 1.638 39.685 38.000 0.078 0.000 1.242 208 I HN -0.070 nan 8.210 nan 0.000 0.452 209 Q N 0.391 120.255 119.800 0.106 0.000 2.178 209 Q HA 0.095 4.435 4.340 -0.000 0.000 0.195 209 Q C -0.074 175.998 176.000 0.119 0.000 0.960 209 Q CA 0.622 56.483 55.803 0.096 0.000 0.843 209 Q CB 0.211 28.983 28.738 0.056 0.000 0.927 209 Q HN 0.693 nan 8.270 nan 0.000 0.487 210 D N -0.814 119.663 120.400 0.128 0.000 2.163 210 D HA 0.292 4.932 4.640 -0.000 0.000 0.248 210 D C 0.069 176.484 176.300 0.191 0.000 1.035 210 D CA -0.096 53.983 54.000 0.131 0.000 0.872 210 D CB 1.819 42.684 40.800 0.108 0.000 1.183 210 D HN 0.110 nan 8.370 nan 0.000 0.445 211 A N 3.348 126.263 122.820 0.158 0.000 2.015 211 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 211 A C 1.889 179.619 177.584 0.243 0.000 1.163 211 A CA 1.558 53.695 52.037 0.166 0.000 0.646 211 A CB -0.819 18.206 19.000 0.042 0.000 0.806 211 A HN 0.878 nan 8.150 nan 0.000 0.448 212 H N 0.064 119.207 119.070 0.122 0.000 2.390 212 H HA -0.120 4.436 4.556 -0.000 0.000 0.298 212 H C 1.368 176.789 175.328 0.154 0.000 1.106 212 H CA 1.773 57.891 56.048 0.116 0.000 1.297 212 H CB 0.206 30.018 29.762 0.083 0.000 1.375 212 H HN 0.212 nan 8.280 nan 0.000 0.509 213 K N 0.198 120.824 120.400 0.377 0.000 2.525 213 K HA -0.098 4.222 4.320 -0.000 0.000 0.192 213 K C 1.700 178.494 176.600 0.322 0.000 1.029 213 K CA 0.307 56.800 56.287 0.344 0.000 1.029 213 K CB -0.464 32.239 32.500 0.337 0.000 0.814 213 K HN 0.385 nan 8.250 nan 0.000 0.503 214 F N 2.664 122.713 119.950 0.165 0.000 2.065 214 F HA -0.203 4.324 4.527 -0.000 0.000 0.298 214 F C -0.835 175.007 175.800 0.069 0.000 1.112 214 F CA 1.592 59.691 58.000 0.165 0.000 1.212 214 F CB -0.592 38.494 39.000 0.142 0.000 0.975 214 F HN 0.083 nan 8.300 nan 0.000 0.476 215 P HA -0.130 nan 4.420 nan 0.000 0.218 215 P C 0.890 177.937 177.300 -0.422 0.000 1.149 215 P CA 1.688 64.578 63.100 -0.350 0.000 0.817 215 P CB -0.045 31.505 31.700 -0.251 0.000 0.785 216 D N -1.456 118.858 120.400 -0.144 0.000 2.103 216 D HA -0.115 4.525 4.640 -0.000 0.000 0.199 216 D C 1.754 177.849 176.300 -0.341 0.000 0.978 216 D CA 0.917 54.872 54.000 -0.076 0.000 0.829 216 D CB -0.845 40.070 40.800 0.190 0.000 0.981 216 D HN 0.146 nan 8.370 nan 0.000 0.464 217 F N 1.816 121.405 119.950 -0.602 0.000 2.075 217 F HA -0.222 4.305 4.527 -0.000 0.000 0.297 217 F C 2.185 177.605 175.800 -0.634 0.000 1.113 217 F CA 1.191 58.590 58.000 -1.003 0.000 1.218 217 F CB -0.247 38.362 39.000 -0.651 0.000 0.984 217 F HN -0.244 nan 8.300 nan 0.000 0.472 218 V N 0.459 119.983 119.914 -0.649 0.000 2.343 218 V HA -0.341 3.779 4.120 -0.000 0.000 0.247 218 V C 2.299 178.158 176.094 -0.392 0.000 1.051 218 V CA 2.472 64.389 62.300 -0.638 0.000 1.036 218 V CB -1.157 30.289 31.823 -0.628 0.000 0.654 218 V HN 0.481 nan 8.190 nan 0.000 0.451 219 H N -0.117 118.739 119.070 -0.358 0.000 2.352 219 H HA -0.177 4.379 4.556 -0.000 0.000 0.299 219 H C 2.325 177.517 175.328 -0.226 0.000 1.097 219 H CA 1.128 57.042 56.048 -0.224 0.000 1.311 219 H CB -0.017 29.665 29.762 -0.133 0.000 1.377 219 H HN 0.484 nan 8.280 nan 0.000 0.504 220 A N 0.263 122.945 122.820 -0.230 0.000 1.972 220 A HA -0.108 4.212 4.320 -0.000 0.000 0.219 220 A C 2.492 179.954 177.584 -0.202 0.000 1.169 220 A CA 1.411 53.309 52.037 -0.233 0.000 0.635 220 A CB -0.544 18.209 19.000 -0.413 0.000 0.810 220 A HN 0.306 nan 8.150 nan 0.000 0.446 221 V N -0.395 119.268 119.914 -0.418 0.000 2.599 221 V HA 0.020 4.140 4.120 -0.000 0.000 0.245 221 V C 0.862 176.893 176.094 -0.105 0.000 1.046 221 V CA 0.601 62.683 62.300 -0.364 0.000 1.065 221 V CB -0.370 30.985 31.823 -0.779 0.000 0.703 221 V HN 0.333 nan 8.190 nan 0.000 0.464 222 K N 1.182 121.488 120.400 -0.157 0.000 2.344 222 K HA 0.116 4.436 4.320 -0.000 0.000 0.260 222 K C -2.237 174.289 176.600 -0.123 0.000 0.988 222 K CA -1.244 54.972 56.287 -0.119 0.000 0.909 222 K CB -0.535 31.905 32.500 -0.100 0.000 0.968 222 K HN 0.196 nan 8.250 nan 0.000 0.505 223 P HA -0.065 nan 4.420 nan 0.000 0.266 223 P C -0.438 176.763 177.300 -0.165 0.000 1.186 223 P CA 0.508 63.457 63.100 -0.251 0.000 0.767 223 P CB 0.333 31.913 31.700 -0.199 0.000 0.820 224 E N 4.558 124.677 120.200 -0.135 0.000 2.373 224 E HA 0.021 4.371 4.350 -0.000 0.000 0.267 224 E C -1.337 175.211 176.600 -0.086 0.000 1.032 224 E CA -1.421 54.966 56.400 -0.022 0.000 0.889 224 E CB 0.045 29.811 29.700 0.110 0.000 0.984 224 E HN 0.393 nan 8.360 nan 0.000 0.425 225 P HA -0.218 nan 4.420 nan 0.000 0.218 225 P C 1.095 178.391 177.300 -0.006 0.000 1.149 225 P CA 1.501 64.580 63.100 -0.035 0.000 0.817 225 P CB -0.053 31.636 31.700 -0.019 0.000 0.785 226 H N -1.215 117.863 119.070 0.013 0.000 2.307 226 H HA -0.069 4.486 4.556 -0.000 0.000 0.303 226 H C 1.634 177.036 175.328 0.124 0.000 1.073 226 H CA 1.528 57.576 56.048 0.001 0.000 1.338 226 H CB -1.353 28.341 29.762 -0.114 0.000 1.389 226 H HN 0.297 nan 8.280 nan 0.000 0.503 227 W N 0.541 121.529 121.300 -0.519 0.000 2.998 227 W HA 0.667 5.327 4.660 -0.000 0.000 0.336 227 W C 0.555 176.929 176.519 -0.241 0.000 1.112 227 W CA -0.654 56.523 57.345 -0.280 0.000 1.682 227 W CB -0.623 28.724 29.460 -0.189 0.000 1.065 227 W HN 0.458 nan 8.180 nan 0.000 0.570 228 A N 1.128 123.946 122.820 -0.003 0.000 2.800 228 A HA -0.138 4.182 4.320 -0.000 0.000 0.292 228 A C -0.411 176.980 177.584 -0.322 0.000 1.474 228 A CA 1.301 53.250 52.037 -0.146 0.000 0.744 228 A CB -2.454 16.476 19.000 -0.118 0.000 1.044 228 A HN 0.457 nan 8.150 nan 0.000 0.489 229 I N 0.161 120.445 120.570 -0.476 0.000 2.647 229 I HA 0.578 4.748 4.170 -0.000 0.000 0.295 229 I C -2.470 173.401 176.117 -0.409 0.000 1.078 229 I CA -2.368 58.572 61.300 -0.602 0.000 1.048 229 I CB 2.912 40.167 38.000 -1.242 0.000 1.239 229 I HN 0.203 nan 8.210 nan 0.000 0.421 230 P HA 0.338 nan 4.420 nan 0.000 0.289 230 P C -1.513 175.640 177.300 -0.245 0.000 1.302 230 P CA -0.912 62.000 63.100 -0.313 0.000 0.923 230 P CB 1.290 32.874 31.700 -0.193 0.000 1.238 231 Q N 0.325 120.013 119.800 -0.187 0.000 2.304 231 Q HA 0.457 4.797 4.340 -0.000 0.000 0.260 231 Q C 1.048 176.989 176.000 -0.097 0.000 0.965 231 Q CA 1.062 56.785 55.803 -0.134 0.000 0.898 231 Q CB -0.616 28.054 28.738 -0.114 0.000 1.196 231 Q HN 0.792 nan 8.270 nan 0.000 0.402 232 G N 3.729 112.478 108.800 -0.085 0.000 2.390 232 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.299 232 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.299 232 G C -0.576 174.292 174.900 -0.054 0.000 1.002 232 G CA 0.749 45.812 45.100 -0.062 0.000 0.979 232 G HN 0.556 nan 8.290 nan 0.000 0.513 233 Q N -1.051 118.712 119.800 -0.062 0.000 2.289 233 Q HA 0.488 4.828 4.340 -0.000 0.000 0.270 233 Q C 0.527 176.513 176.000 -0.024 0.000 1.038 233 Q CA -0.230 55.559 55.803 -0.024 0.000 0.812 233 Q CB 1.809 30.563 28.738 0.026 0.000 1.300 233 Q HN 0.314 nan 8.270 nan 0.000 0.427 234 S N -0.316 115.280 115.700 -0.172 0.000 2.631 234 S HA 0.186 4.656 4.470 -0.000 0.000 0.217 234 S C 0.864 175.436 174.600 -0.047 0.000 0.958 234 S CA -0.042 57.833 58.200 -0.541 0.000 0.920 234 S CB 0.245 62.709 63.200 -1.227 0.000 0.776 234 S HN 0.605 nan 8.310 nan 0.000 0.517 235 A N 2.229 125.198 122.820 0.249 0.000 3.260 235 A HA 0.560 4.880 4.320 -0.000 0.000 0.268 235 A C 0.116 177.958 177.584 0.429 0.000 1.491 235 A CA -0.695 51.584 52.037 0.403 0.000 1.181 235 A CB -0.867 18.290 19.000 0.262 0.000 1.137 235 A HN 0.814 nan 8.150 nan 0.000 0.642 236 H N -4.070 115.217 119.070 0.362 0.000 2.960 236 H HA 0.562 5.117 4.556 -0.000 0.000 0.323 236 H C -0.269 175.278 175.328 0.365 0.000 1.326 236 H CA -0.702 55.527 56.048 0.303 0.000 1.124 236 H CB 0.311 30.205 29.762 0.220 0.000 1.853 236 H HN 0.000 nan 8.280 nan 0.000 0.536 237 D N 0.025 120.603 120.400 0.296 0.000 2.092 237 D HA -0.172 4.468 4.640 -0.000 0.000 0.193 237 D C 2.084 178.457 176.300 0.122 0.000 0.994 237 D CA 3.082 57.209 54.000 0.211 0.000 0.828 237 D CB -0.464 40.447 40.800 0.185 0.000 0.963 237 D HN 0.769 nan 8.370 nan 0.000 0.450 238 T N -1.059 113.555 114.554 0.100 0.000 2.746 238 T HA -0.215 4.135 4.350 -0.000 0.000 0.267 238 T C 1.909 176.562 174.700 -0.078 0.000 1.039 238 T CA 0.823 62.956 62.100 0.054 0.000 1.142 238 T CB -0.871 68.079 68.868 0.137 0.000 0.866 238 T HN 0.107 nan 8.240 nan 0.000 0.444 239 F N 1.486 121.146 119.950 -0.483 0.000 2.027 239 F HA -0.102 4.425 4.527 -0.000 0.000 0.297 239 F C 1.964 177.535 175.800 -0.382 0.000 1.129 239 F CA 1.082 58.729 58.000 -0.589 0.000 1.195 239 F CB -0.953 37.507 39.000 -0.899 0.000 0.960 239 F HN 0.184 nan 8.300 nan 0.000 0.485 240 W N 0.515 121.649 121.300 -0.277 0.000 2.425 240 W HA -0.122 4.538 4.660 -0.000 0.000 0.277 240 W C 2.368 178.786 176.519 -0.169 0.000 1.231 240 W CA 0.995 58.181 57.345 -0.265 0.000 1.248 240 W CB -0.706 28.717 29.460 -0.062 0.000 1.117 240 W HN 0.115 nan 8.180 nan 0.000 0.568 241 D N -0.489 119.954 120.400 0.073 0.000 2.092 241 D HA -0.290 4.350 4.640 -0.000 0.000 0.193 241 D C 1.868 178.174 176.300 0.009 0.000 0.994 241 D CA 1.486 55.517 54.000 0.052 0.000 0.828 241 D CB -0.592 40.245 40.800 0.061 0.000 0.963 241 D HN 0.222 nan 8.370 nan 0.000 0.450 242 Y N 0.426 120.628 120.300 -0.163 0.000 2.145 242 Y HA -0.189 4.361 4.550 -0.000 0.000 0.286 242 Y C 2.305 178.097 175.900 -0.180 0.000 1.145 242 Y CA 1.513 59.519 58.100 -0.157 0.000 1.148 242 Y CB -0.404 37.944 38.460 -0.185 0.000 0.981 242 Y HN -0.127 nan 8.280 nan 0.000 0.507 243 V N 0.229 120.037 119.914 -0.177 0.000 2.255 243 V HA -0.371 3.749 4.120 -0.000 0.000 0.247 243 V C 2.637 178.680 176.094 -0.085 0.000 1.051 243 V CA 2.381 64.565 62.300 -0.194 0.000 1.018 243 V CB -1.297 30.303 31.823 -0.370 0.000 0.641 243 V HN 0.676 nan 8.190 nan 0.000 0.445 244 S N -0.237 115.450 115.700 -0.022 0.000 2.419 244 S HA -0.129 4.341 4.470 -0.000 0.000 0.235 244 S C 1.746 176.315 174.600 -0.052 0.000 1.019 244 S CA 1.619 59.822 58.200 0.005 0.000 0.982 244 S CB -0.529 62.694 63.200 0.039 0.000 0.789 244 S HN 0.534 nan 8.310 nan 0.000 0.490 245 L N 0.110 121.264 121.223 -0.116 0.000 2.567 245 L HA 0.291 4.631 4.340 -0.000 0.000 0.225 245 L C 0.744 177.485 176.870 -0.215 0.000 1.119 245 L CA 0.239 54.991 54.840 -0.147 0.000 0.871 245 L CB 0.058 42.025 42.059 -0.153 0.000 1.036 245 L HN 0.254 nan 8.230 nan 0.000 0.459 246 Q N -0.164 119.478 119.800 -0.264 0.000 2.965 246 Q HA 0.228 4.568 4.340 -0.000 0.000 0.288 246 Q C -1.857 174.073 176.000 -0.117 0.000 0.974 246 Q CA -1.588 54.056 55.803 -0.265 0.000 0.849 246 Q CB 1.288 29.701 28.738 -0.543 0.000 1.280 246 Q HN -0.003 nan 8.270 nan 0.000 0.441 247 P HA -0.293 nan 4.420 nan 0.000 0.218 247 P C 1.130 178.436 177.300 0.009 0.000 1.152 247 P CA 1.624 64.715 63.100 -0.015 0.000 0.857 247 P CB 0.158 31.849 31.700 -0.015 0.000 0.787 248 E N 0.061 120.259 120.200 -0.003 0.000 2.301 248 E HA -0.248 4.102 4.350 -0.000 0.000 0.202 248 E C 1.382 178.012 176.600 0.050 0.000 1.017 248 E CA 2.017 58.429 56.400 0.020 0.000 0.831 248 E CB -1.388 28.319 29.700 0.011 0.000 0.742 248 E HN 0.362 nan 8.360 nan 0.000 0.491 249 T N -1.023 113.571 114.554 0.066 0.000 3.067 249 T HA 0.074 4.424 4.350 -0.000 0.000 0.261 249 T C 1.933 176.740 174.700 0.180 0.000 1.110 249 T CA 0.317 62.502 62.100 0.141 0.000 1.113 249 T CB -0.260 68.721 68.868 0.188 0.000 0.917 249 T HN 0.144 nan 8.240 nan 0.000 0.499 250 L N 0.285 121.596 121.223 0.147 0.000 2.079 250 L HA -0.132 4.208 4.340 -0.000 0.000 0.210 250 L C 2.834 179.843 176.870 0.232 0.000 1.081 250 L CA 1.961 56.908 54.840 0.179 0.000 0.752 250 L CB -0.812 41.323 42.059 0.127 0.000 0.896 250 L HN 0.473 nan 8.230 nan 0.000 0.433 251 H N -0.066 119.049 119.070 0.075 0.000 2.290 251 H HA -0.227 4.329 4.556 -0.000 0.000 0.298 251 H C 2.202 177.612 175.328 0.137 0.000 1.087 251 H CA 1.972 58.079 56.048 0.098 0.000 1.291 251 H CB 0.208 29.998 29.762 0.046 0.000 1.369 251 H HN 0.386 nan 8.280 nan 0.000 0.492 252 N N -0.451 118.202 118.700 -0.078 0.000 2.270 252 N HA -0.117 4.623 4.740 -0.000 0.000 0.181 252 N C 1.939 177.394 175.510 -0.093 0.000 1.016 252 N CA 0.710 53.530 53.050 -0.383 0.000 0.870 252 N CB 0.328 38.131 38.487 -1.140 0.000 0.979 252 N HN 0.094 nan 8.380 nan 0.000 0.431 253 V N 1.290 121.321 119.914 0.196 0.000 2.324 253 V HA -0.280 3.840 4.120 -0.000 0.000 0.250 253 V C 2.389 178.691 176.094 0.347 0.000 1.060 253 V CA 1.522 64.081 62.300 0.431 0.000 1.042 253 V CB -0.507 31.572 31.823 0.428 0.000 0.650 253 V HN 0.364 nan 8.190 nan 0.000 0.450 254 M N -0.724 119.053 119.600 0.295 0.000 2.082 254 M HA -0.209 4.271 4.480 -0.000 0.000 0.258 254 M C 1.839 178.239 176.300 0.166 0.000 1.071 254 M CA 2.266 57.698 55.300 0.220 0.000 1.103 254 M CB -0.635 32.093 32.600 0.214 0.000 1.307 254 M HN 0.430 nan 8.290 nan 0.000 0.409 255 W N -0.352 120.975 121.300 0.046 0.000 2.338 255 W HA -0.144 4.515 4.660 -0.000 0.000 0.304 255 W C 2.537 179.088 176.519 0.053 0.000 1.212 255 W CA 1.947 59.298 57.345 0.010 0.000 1.264 255 W CB -1.132 28.266 29.460 -0.102 0.000 1.142 255 W HN 0.355 nan 8.180 nan 0.000 0.512 256 A N -0.453 122.555 122.820 0.313 0.000 1.902 256 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 256 A C 1.946 179.675 177.584 0.241 0.000 1.181 256 A CA 1.960 54.165 52.037 0.280 0.000 0.623 256 A CB -0.669 18.539 19.000 0.347 0.000 0.818 256 A HN 0.132 nan 8.150 nan 0.000 0.443 257 M N 0.666 120.414 119.600 0.248 0.000 2.492 257 M HA 0.010 4.490 4.480 -0.000 0.000 0.262 257 M C 1.554 177.930 176.300 0.128 0.000 1.090 257 M CA 0.878 56.303 55.300 0.207 0.000 1.110 257 M CB -1.519 31.223 32.600 0.236 0.000 1.407 257 M HN 0.554 nan 8.290 nan 0.000 0.470 258 S N 0.792 116.551 115.700 0.098 0.000 2.612 258 S HA -0.014 4.456 4.470 -0.000 0.000 0.253 258 S C 0.880 175.521 174.600 0.069 0.000 1.346 258 S CA -0.044 58.177 58.200 0.035 0.000 0.976 258 S CB 0.968 64.135 63.200 -0.054 0.000 0.949 258 S HN 0.211 nan 8.310 nan 0.000 0.584 259 D N 0.323 120.750 120.400 0.046 0.000 2.312 259 D HA 0.043 4.683 4.640 -0.000 0.000 0.211 259 D C 1.940 178.298 176.300 0.096 0.000 0.964 259 D CA 0.393 54.430 54.000 0.061 0.000 0.877 259 D CB -0.140 40.684 40.800 0.040 0.000 0.924 259 D HN 0.371 nan 8.370 nan 0.000 0.515 260 R N 0.217 120.798 120.500 0.134 0.000 2.200 260 R HA -0.049 4.291 4.340 -0.000 0.000 0.234 260 R C 2.024 178.445 176.300 0.201 0.000 1.127 260 R CA 0.818 57.047 56.100 0.214 0.000 0.989 260 R CB -1.221 29.304 30.300 0.375 0.000 0.869 260 R HN 0.184 nan 8.270 nan 0.000 0.459 261 G N 0.896 109.801 108.800 0.175 0.000 2.712 261 G HA2 0.034 3.994 3.960 -0.000 0.000 0.212 261 G HA3 0.034 3.994 3.960 -0.000 0.000 0.212 261 G C 0.887 175.859 174.900 0.119 0.000 1.142 261 G CA 0.122 45.322 45.100 0.166 0.000 0.789 261 G HN 0.430 nan 8.290 nan 0.000 0.535 262 I N -1.447 119.178 120.570 0.092 0.000 2.931 262 I HA 0.353 4.523 4.170 -0.000 0.000 0.322 262 I C -2.574 173.558 176.117 0.026 0.000 1.446 262 I CA -2.347 58.984 61.300 0.052 0.000 0.825 262 I CB 1.253 39.278 38.000 0.042 0.000 2.195 262 I HN -0.255 nan 8.210 nan 0.000 0.608 263 P HA 0.124 nan 4.420 nan 0.000 0.270 263 P C 0.352 177.607 177.300 -0.076 0.000 1.223 263 P CA -0.146 62.950 63.100 -0.007 0.000 0.785 263 P CB 0.865 32.568 31.700 0.006 0.000 0.923 264 R N 0.069 120.520 120.500 -0.081 0.000 2.280 264 R HA 0.248 4.588 4.340 -0.000 0.000 0.195 264 R C 0.549 176.740 176.300 -0.182 0.000 0.935 264 R CA -0.069 55.965 56.100 -0.109 0.000 1.033 264 R CB -0.016 30.245 30.300 -0.065 0.000 0.964 264 R HN 0.541 nan 8.270 nan 0.000 0.489 265 S N -1.713 113.851 115.700 -0.228 0.000 2.595 265 S HA 0.188 4.658 4.470 -0.000 0.000 0.270 265 S C -0.355 174.015 174.600 -0.383 0.000 1.145 265 S CA -0.996 56.991 58.200 -0.354 0.000 0.825 265 S CB 0.484 63.547 63.200 -0.229 0.000 1.107 265 S HN 0.051 nan 8.310 nan 0.000 0.461 266 Y N 1.475 121.536 120.300 -0.398 0.000 2.314 266 Y HA 0.150 4.700 4.550 -0.000 0.000 0.293 266 Y C 2.636 178.138 175.900 -0.662 0.000 1.129 266 Y CA 1.053 58.676 58.100 -0.794 0.000 1.201 266 Y CB -0.563 37.046 38.460 -1.417 0.000 0.999 266 Y HN 0.600 nan 8.280 nan 0.000 0.541 267 R N -0.236 120.111 120.500 -0.255 0.000 2.133 267 R HA -0.178 4.162 4.340 -0.000 0.000 0.245 267 R C 1.442 177.687 176.300 -0.091 0.000 1.137 267 R CA 2.117 58.132 56.100 -0.141 0.000 0.947 267 R CB -1.148 29.101 30.300 -0.085 0.000 0.865 267 R HN 0.384 nan 8.270 nan 0.000 0.437 268 T N -2.092 112.414 114.554 -0.080 0.000 3.264 268 T HA 0.330 4.680 4.350 -0.000 0.000 0.257 268 T C 0.306 175.018 174.700 0.020 0.000 0.976 268 T CA -0.305 61.787 62.100 -0.014 0.000 0.908 268 T CB 0.041 68.904 68.868 -0.007 0.000 1.082 268 T HN 0.031 nan 8.240 nan 0.000 0.567 269 M N 1.850 121.451 119.600 0.003 0.000 2.363 269 M HA 0.434 4.913 4.480 -0.000 0.000 0.343 269 M C -0.194 176.229 176.300 0.204 0.000 1.165 269 M CA -0.549 54.803 55.300 0.087 0.000 1.046 269 M CB 1.441 34.058 32.600 0.029 0.000 1.648 269 M HN 0.117 nan 8.290 nan 0.000 0.452 270 E N 1.806 122.147 120.200 0.235 0.000 2.405 270 E HA 0.605 4.955 4.350 -0.000 0.000 0.253 270 E C -0.249 176.443 176.600 0.154 0.000 1.257 270 E CA -0.402 56.088 56.400 0.149 0.000 0.960 270 E CB 0.955 30.724 29.700 0.115 0.000 1.077 270 E HN 0.852 nan 8.360 nan 0.000 0.512 271 G N 0.024 108.605 108.800 -0.365 0.000 2.742 271 G HA2 0.578 4.538 3.960 -0.000 0.000 0.296 271 G HA3 0.578 4.538 3.960 -0.000 0.000 0.296 271 G C -1.671 172.682 174.900 -0.911 0.000 1.436 271 G CA -0.640 44.258 45.100 -0.336 0.000 0.928 271 G HN 0.259 nan 8.290 nan 0.000 0.520 272 F N -0.271 119.601 119.950 -0.131 0.000 2.628 272 F HA 0.526 5.053 4.527 -0.000 0.000 0.309 272 F C 0.893 176.587 175.800 -0.176 0.000 1.108 272 F CA -0.471 57.367 58.000 -0.271 0.000 0.971 272 F CB 2.570 41.366 39.000 -0.341 0.000 1.279 272 F HN 0.671 nan 8.300 nan 0.000 0.441 273 G N 1.205 110.035 108.800 0.051 0.000 3.042 273 G HA2 0.226 4.186 3.960 -0.000 0.000 0.212 273 G HA3 0.226 4.186 3.960 -0.000 0.000 0.212 273 G C 1.262 176.214 174.900 0.087 0.000 1.166 273 G CA 0.379 45.577 45.100 0.164 0.000 0.767 273 G HN 0.808 nan 8.290 nan 0.000 0.546 274 I N -0.280 120.250 120.570 -0.067 0.000 4.234 274 I HA -0.389 3.781 4.170 -0.000 0.000 0.094 274 I C 0.926 176.905 176.117 -0.230 0.000 0.565 274 I CA 1.716 62.871 61.300 -0.241 0.000 1.073 274 I CB -1.184 36.573 38.000 -0.405 0.000 0.953 274 I HN 0.316 nan 8.210 nan 0.000 0.189 275 H N 1.508 120.582 119.070 0.006 0.000 2.679 275 H HA 0.222 4.778 4.556 -0.000 0.000 0.369 275 H C 0.186 175.435 175.328 -0.133 0.000 1.178 275 H CA 0.353 56.313 56.048 -0.147 0.000 1.419 275 H CB 0.365 29.883 29.762 -0.407 0.000 1.458 275 H HN 0.132 nan 8.280 nan 0.000 0.605 276 T N 4.049 118.557 114.554 -0.075 0.000 2.739 276 T HA 0.214 4.564 4.350 -0.000 0.000 0.298 276 T C 0.309 174.941 174.700 -0.114 0.000 0.929 276 T CA -0.177 61.875 62.100 -0.081 0.000 1.014 276 T CB -0.524 68.251 68.868 -0.154 0.000 0.914 276 T HN 0.223 nan 8.240 nan 0.000 0.509 277 F N 1.643 121.553 119.950 -0.068 0.000 2.321 277 F HA 0.599 5.126 4.527 -0.000 0.000 0.318 277 F C 1.334 177.183 175.800 0.083 0.000 1.129 277 F CA -1.142 56.869 58.000 0.020 0.000 1.074 277 F CB 0.959 39.971 39.000 0.021 0.000 1.432 277 F HN 0.138 nan 8.300 nan 0.000 0.502 278 R N 0.537 121.227 120.500 0.316 0.000 2.740 278 R HA 0.615 4.955 4.340 -0.000 0.000 0.282 278 R C -1.583 174.790 176.300 0.122 0.000 0.969 278 R CA -0.894 55.301 56.100 0.158 0.000 0.918 278 R CB 1.917 32.259 30.300 0.070 0.000 1.175 278 R HN 0.460 nan 8.270 nan 0.000 0.464 279 L N 3.737 124.983 121.223 0.038 0.000 2.317 279 L HA 0.529 4.869 4.340 -0.000 0.000 0.281 279 L C -0.569 176.282 176.870 -0.030 0.000 1.024 279 L CA -1.033 53.815 54.840 0.012 0.000 0.810 279 L CB 1.474 43.533 42.059 -0.000 0.000 1.240 279 L HN 0.346 nan 8.230 nan 0.000 0.427 280 I N 2.964 123.517 120.570 -0.029 0.000 2.410 280 I HA 0.278 4.447 4.170 -0.000 0.000 0.286 280 I C -0.233 175.859 176.117 -0.041 0.000 1.009 280 I CA -0.808 60.468 61.300 -0.039 0.000 1.111 280 I CB 1.260 39.245 38.000 -0.026 0.000 1.262 280 I HN 0.621 nan 8.210 nan 0.000 0.443 281 N N 4.622 123.295 118.700 -0.045 0.000 2.476 281 N HA 0.444 5.183 4.740 -0.000 0.000 0.276 281 N C 0.908 176.397 175.510 -0.035 0.000 1.204 281 N CA -0.388 52.636 53.050 -0.042 0.000 0.974 281 N CB 0.706 39.168 38.487 -0.043 0.000 1.204 281 N HN 0.498 nan 8.380 nan 0.000 0.543 282 A N -0.189 122.613 122.820 -0.031 0.000 2.042 282 A HA -0.219 4.101 4.320 -0.000 0.000 0.222 282 A C 1.574 179.145 177.584 -0.022 0.000 1.167 282 A CA 1.731 53.753 52.037 -0.025 0.000 0.649 282 A CB -0.897 18.089 19.000 -0.022 0.000 0.809 282 A HN 0.828 nan 8.150 nan 0.000 0.457 283 E N -1.731 118.454 120.200 -0.025 0.000 2.489 283 E HA 0.310 4.660 4.350 -0.000 0.000 0.193 283 E C 1.062 177.647 176.600 -0.026 0.000 1.057 283 E CA 0.624 57.010 56.400 -0.023 0.000 0.866 283 E CB -0.099 29.587 29.700 -0.024 0.000 0.916 283 E HN 0.743 nan 8.360 nan 0.000 0.500 284 G N 1.918 110.700 108.800 -0.029 0.000 2.182 284 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.248 284 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.248 284 G C 0.062 174.935 174.900 -0.044 0.000 1.042 284 G CA 0.499 45.580 45.100 -0.033 0.000 0.775 284 G HN 0.176 nan 8.290 nan 0.000 0.501 285 K N 0.627 120.997 120.400 -0.050 0.000 2.267 285 K HA 0.713 5.033 4.320 -0.000 0.000 0.282 285 K C 0.606 177.152 176.600 -0.091 0.000 1.078 285 K CA 0.228 56.475 56.287 -0.065 0.000 0.903 285 K CB 0.671 33.138 32.500 -0.055 0.000 1.111 285 K HN 0.791 nan 8.250 nan 0.000 0.475 286 A N 3.934 126.677 122.820 -0.130 0.000 2.362 286 A HA 0.387 4.707 4.320 -0.000 0.000 0.276 286 A C -0.609 176.819 177.584 -0.259 0.000 1.153 286 A CA -0.281 51.640 52.037 -0.193 0.000 0.813 286 A CB 0.306 19.157 19.000 -0.249 0.000 1.081 286 A HN 0.746 nan 8.150 nan 0.000 0.507 287 T N 3.456 117.881 114.554 -0.215 0.000 2.847 287 T HA 0.461 4.811 4.350 -0.000 0.000 0.291 287 T C -0.431 174.186 174.700 -0.139 0.000 0.998 287 T CA -0.199 61.782 62.100 -0.198 0.000 0.967 287 T CB 0.106 68.924 68.868 -0.083 0.000 0.954 287 T HN 0.349 nan 8.240 nan 0.000 0.441 288 F N 2.524 122.470 119.950 -0.008 0.000 2.629 288 F HA 0.351 4.878 4.527 -0.000 0.000 0.369 288 F C 0.735 176.513 175.800 -0.037 0.000 1.125 288 F CA -0.131 57.858 58.000 -0.018 0.000 1.330 288 F CB 0.197 39.185 39.000 -0.021 0.000 1.071 288 F HN 0.241 nan 8.300 nan 0.000 0.595 289 V N 4.510 124.505 119.914 0.136 0.000 3.049 289 V HA 0.660 4.780 4.120 -0.000 0.000 0.309 289 V C -1.068 174.890 176.094 -0.227 0.000 1.148 289 V CA -0.836 61.428 62.300 -0.059 0.000 0.990 289 V CB 2.398 34.153 31.823 -0.113 0.000 1.039 289 V HN 0.789 nan 8.190 nan 0.000 0.430 290 R N 3.582 123.934 120.500 -0.247 0.000 2.686 290 R HA 0.576 4.916 4.340 -0.000 0.000 0.283 290 R C -1.873 174.270 176.300 -0.263 0.000 0.978 290 R CA -0.515 55.411 56.100 -0.290 0.000 0.897 290 R CB 2.106 32.384 30.300 -0.035 0.000 1.192 290 R HN 0.629 nan 8.270 nan 0.000 0.457 291 F N 2.482 122.440 119.950 0.013 0.000 2.408 291 F HA 0.403 4.930 4.527 -0.000 0.000 0.344 291 F C 0.792 176.427 175.800 -0.276 0.000 1.112 291 F CA -0.264 57.642 58.000 -0.157 0.000 1.096 291 F CB 0.911 39.733 39.000 -0.297 0.000 1.129 291 F HN 0.170 nan 8.300 nan 0.000 0.486 292 H N 1.431 120.409 119.070 -0.153 0.000 2.637 292 H HA 0.263 4.819 4.556 -0.000 0.000 0.363 292 H C -1.424 173.642 175.328 -0.436 0.000 1.131 292 H CA -0.926 54.957 56.048 -0.276 0.000 1.183 292 H CB 1.916 31.611 29.762 -0.111 0.000 1.637 292 H HN 0.687 nan 8.280 nan 0.000 0.531 293 W N 2.196 123.360 121.300 -0.226 0.000 2.632 293 W HA 0.271 4.931 4.660 -0.000 0.000 0.328 293 W C -0.180 176.297 176.519 -0.071 0.000 1.044 293 W CA -0.767 56.486 57.345 -0.153 0.000 1.225 293 W CB 1.706 30.945 29.460 -0.369 0.000 1.396 293 W HN 0.339 nan 8.180 nan 0.000 0.499 294 K N 5.071 125.662 120.400 0.318 0.000 2.376 294 K HA 0.465 4.785 4.320 -0.000 0.000 0.257 294 K C -2.678 174.065 176.600 0.239 0.000 0.939 294 K CA -2.286 54.137 56.287 0.227 0.000 0.809 294 K CB 1.127 33.736 32.500 0.181 0.000 1.121 294 K HN 0.089 nan 8.250 nan 0.000 0.425 295 P HA 0.185 nan 4.420 nan 0.000 0.281 295 P C -0.174 177.202 177.300 0.126 0.000 1.286 295 P CA -0.262 62.932 63.100 0.157 0.000 0.772 295 P CB 0.715 32.487 31.700 0.121 0.000 0.862 296 L N 1.555 122.851 121.223 0.121 0.000 2.627 296 L HA 0.213 4.552 4.340 -0.000 0.000 0.232 296 L C 1.331 178.246 176.870 0.076 0.000 1.150 296 L CA -0.134 54.768 54.840 0.104 0.000 0.917 296 L CB -0.362 41.767 42.059 0.118 0.000 1.104 296 L HN 0.389 nan 8.230 nan 0.000 0.445 297 A N 0.000 122.858 122.820 0.063 0.000 2.254 297 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 297 A CA 0.000 52.063 52.037 0.043 0.000 0.836 297 A CB 0.000 19.016 19.000 0.026 0.000 0.831 297 A HN 0.000 nan 8.150 nan 0.000 0.486