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 3ekj_1_A DATA FIRST_RESID 60 DATA SEQUENCE LENVYIMADK QKNGIKANFK IRHNIEDGGV QLAYHYQQNT PIGDGPVLLP DATA SEQUENCE DNHYLSTQSK LSKDPNEKRD HMVLLEFVTA AGITLXXXXX XXXXXXXSMV DATA SEQUENCE SKGEELFTGV VPILVELDGD VNGHKFSVSG EGEGDATYGK LTLKFICTTG DATA SEQUENCE KLPVPWPTLV TTLXXXVQCF SRYPDHMKQH DFFKSAMPEG YIQERTIFFK DATA SEQUENCE DDGNYKTRAE VKFEGDTLVN RIELKGIDFK EDGNILGHKL EYNTRDQLTE DATA SEQUENCE EQIAEFKEAF SLFDKDGDGG ITTKQLGTVM RSLGQNPTEA ELQDMINEVG DATA SEQUENCE XXXXGTIDFP QFLTMMARKM 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 60 L HA 0.000 nan 4.340 nan 0.000 0.249 60 L C 0.000 176.841 176.870 -0.048 0.000 1.165 60 L CA 0.000 54.819 54.840 -0.034 0.000 0.813 60 L CB 0.000 42.043 42.059 -0.027 0.000 0.961 61 E N 2.480 122.637 120.200 -0.072 0.000 2.204 61 E HA 0.436 4.785 4.350 -0.002 0.000 0.276 61 E C -0.871 175.644 176.600 -0.141 0.000 0.974 61 E CA -0.779 55.561 56.400 -0.100 0.000 0.815 61 E CB 2.172 31.796 29.700 -0.126 0.000 1.119 61 E HN 0.302 nan 8.360 nan 0.000 0.393 62 N N 1.114 119.721 118.700 -0.155 0.000 2.446 62 N HA 0.231 4.971 4.740 -0.002 0.000 0.265 62 N C -0.923 174.344 175.510 -0.405 0.000 0.975 62 N CA -0.435 52.449 53.050 -0.277 0.000 0.928 62 N CB 1.782 40.018 38.487 -0.418 0.000 1.160 62 N HN 0.093 nan 8.380 nan 0.000 0.495 63 V N 3.699 123.352 119.914 -0.435 0.000 2.385 63 V HA 0.263 4.382 4.120 -0.002 0.000 0.269 63 V C -0.465 175.457 176.094 -0.286 0.000 1.043 63 V CA -0.549 61.523 62.300 -0.380 0.000 0.906 63 V CB -0.467 31.053 31.823 -0.504 0.000 0.995 63 V HN 0.441 nan 8.190 nan 0.000 0.467 64 Y N 5.197 125.569 120.300 0.120 0.000 2.327 64 Y HA 0.613 5.161 4.550 -0.003 0.000 0.336 64 Y C 0.268 176.194 175.900 0.044 0.000 1.035 64 Y CA -0.394 57.757 58.100 0.086 0.000 1.165 64 Y CB 1.027 39.526 38.460 0.066 0.000 1.181 64 Y HN 0.458 nan 8.280 nan 0.000 0.494 65 I N 4.447 125.028 120.570 0.019 0.000 2.569 65 I HA 0.498 4.667 4.170 -0.002 0.000 0.296 65 I C -0.667 175.414 176.117 -0.060 0.000 1.028 65 I CA -0.699 60.555 61.300 -0.078 0.000 1.082 65 I CB 1.713 39.523 38.000 -0.316 0.000 1.264 65 I HN 0.522 nan 8.210 nan 0.000 0.429 66 M N 4.087 123.680 119.600 -0.012 0.000 2.572 66 M HA 0.640 5.119 4.480 -0.002 0.000 0.299 66 M C -0.280 175.999 176.300 -0.035 0.000 1.205 66 M CA -0.419 54.883 55.300 0.004 0.000 0.876 66 M CB 2.192 34.806 32.600 0.024 0.000 1.728 66 M HN 0.596 nan 8.290 nan 0.000 0.458 67 A N 0.588 123.397 122.820 -0.019 0.000 2.406 67 A HA 0.380 4.699 4.320 -0.002 0.000 0.243 67 A C -0.557 176.985 177.584 -0.070 0.000 1.082 67 A CA 0.065 52.062 52.037 -0.065 0.000 0.786 67 A CB 0.099 19.085 19.000 -0.022 0.000 1.029 67 A HN 0.787 nan 8.150 nan 0.000 0.495 68 D N 0.329 120.664 120.400 -0.108 0.000 2.378 68 D HA 0.246 4.885 4.640 -0.002 0.000 0.265 68 D C 0.627 176.887 176.300 -0.066 0.000 1.229 68 D CA -0.339 53.614 54.000 -0.079 0.000 0.914 68 D CB 0.484 41.225 40.800 -0.099 0.000 1.140 68 D HN 0.500 nan 8.370 nan 0.000 0.516 69 K N 1.090 121.468 120.400 -0.037 0.000 2.148 69 K HA -0.108 4.211 4.320 -0.002 0.000 0.204 69 K C 1.651 178.241 176.600 -0.017 0.000 1.050 69 K CA 0.688 56.961 56.287 -0.024 0.000 0.942 69 K CB 0.371 32.865 32.500 -0.010 0.000 0.724 69 K HN 0.446 nan 8.250 nan 0.000 0.446 70 Q N 0.829 120.621 119.800 -0.014 0.000 2.046 70 Q HA -0.107 4.232 4.340 -0.002 0.000 0.200 70 Q C 1.452 177.448 176.000 -0.006 0.000 0.975 70 Q CA 1.211 57.011 55.803 -0.006 0.000 0.836 70 Q CB 0.279 29.014 28.738 -0.004 0.000 0.896 70 Q HN 0.034 nan 8.270 nan 0.000 0.428 71 K N 0.967 121.358 120.400 -0.015 0.000 2.525 71 K HA -0.044 4.275 4.320 -0.002 0.000 0.192 71 K C 0.366 176.956 176.600 -0.016 0.000 1.029 71 K CA 0.165 56.446 56.287 -0.011 0.000 1.029 71 K CB -0.369 32.121 32.500 -0.018 0.000 0.814 71 K HN 0.241 nan 8.250 nan 0.000 0.503 72 N N 0.243 118.927 118.700 -0.026 0.000 2.738 72 N HA -0.177 4.562 4.740 -0.002 0.000 0.249 72 N C -0.200 175.275 175.510 -0.058 0.000 1.047 72 N CA 1.060 54.101 53.050 -0.015 0.000 0.707 72 N CB -0.968 37.539 38.487 0.032 0.000 0.937 72 N HN 0.457 nan 8.380 nan 0.000 0.545 73 G N -1.242 107.430 108.800 -0.214 0.000 2.772 73 G HA2 0.664 4.623 3.960 -0.002 0.000 0.284 73 G HA3 0.664 4.623 3.960 -0.002 0.000 0.284 73 G C -0.928 173.593 174.900 -0.632 0.000 1.217 73 G CA -0.138 44.601 45.100 -0.601 0.000 0.831 73 G HN 0.755 nan 8.290 nan 0.000 0.523 74 I N -2.188 117.926 120.570 -0.759 0.000 3.174 74 I HA 0.917 5.086 4.170 -0.002 0.000 0.313 74 I C -0.822 175.146 176.117 -0.248 0.000 1.155 74 I CA -1.295 59.721 61.300 -0.474 0.000 0.977 74 I CB 2.391 40.050 38.000 -0.569 0.000 1.248 74 I HN 0.846 nan 8.210 nan 0.000 0.453 75 K N 2.427 122.767 120.400 -0.101 0.000 2.499 75 K HA 1.024 5.343 4.320 -0.002 0.000 0.277 75 K C -1.408 175.242 176.600 0.085 0.000 1.025 75 K CA -1.069 55.228 56.287 0.018 0.000 0.900 75 K CB 2.123 34.647 32.500 0.038 0.000 1.494 75 K HN 1.157 nan 8.250 nan 0.000 0.442 76 A N 0.548 123.468 122.820 0.167 0.000 2.586 76 A HA 0.674 4.993 4.320 -0.002 0.000 0.290 76 A C -2.014 175.729 177.584 0.266 0.000 1.086 76 A CA -0.784 51.395 52.037 0.238 0.000 0.665 76 A CB 1.543 20.726 19.000 0.304 0.000 1.279 76 A HN 1.001 nan 8.150 nan 0.000 0.423 77 N N -1.217 117.676 118.700 0.322 0.000 2.446 77 N HA 0.812 5.551 4.740 -0.002 0.000 0.272 77 N C -0.872 174.842 175.510 0.340 0.000 1.127 77 N CA -0.650 52.492 53.050 0.153 0.000 0.896 77 N CB 1.682 40.253 38.487 0.140 0.000 1.658 77 N HN 1.396 nan 8.380 nan 0.000 0.483 78 F N -2.114 117.844 119.950 0.013 0.000 2.858 78 F HA 0.634 5.159 4.527 -0.003 0.000 0.319 78 F C -1.643 174.112 175.800 -0.075 0.000 1.166 78 F CA -1.136 56.872 58.000 0.013 0.000 0.899 78 F CB 1.398 40.366 39.000 -0.053 0.000 1.332 78 F HN 0.649 nan 8.300 nan 0.000 0.461 79 K N 1.749 122.194 120.400 0.074 0.000 2.378 79 K HA 0.718 5.037 4.320 -0.002 0.000 0.252 79 K C -2.073 174.455 176.600 -0.120 0.000 0.931 79 K CA -0.697 55.485 56.287 -0.174 0.000 0.794 79 K CB 1.923 34.294 32.500 -0.215 0.000 1.181 79 K HN 0.743 nan 8.250 nan 0.000 0.425 80 I N 4.572 125.016 120.570 -0.211 0.000 2.418 80 I HA 0.324 4.493 4.170 -0.002 0.000 0.287 80 I C -0.366 175.552 176.117 -0.332 0.000 1.008 80 I CA -0.755 60.400 61.300 -0.241 0.000 1.104 80 I CB 1.700 39.558 38.000 -0.236 0.000 1.264 80 I HN 0.676 nan 8.210 nan 0.000 0.438 81 R N 5.693 126.040 120.500 -0.256 0.000 2.205 81 R HA 0.351 4.690 4.340 -0.002 0.000 0.342 81 R C -0.635 175.559 176.300 -0.177 0.000 1.058 81 R CA -0.641 55.356 56.100 -0.172 0.000 0.904 81 R CB 0.624 30.873 30.300 -0.085 0.000 1.089 81 R HN 0.423 nan 8.270 nan 0.000 0.471 82 H N 2.111 121.210 119.070 0.048 0.000 2.517 82 H HA 0.174 4.729 4.556 -0.001 0.000 0.317 82 H C -0.017 175.342 175.328 0.051 0.000 1.080 82 H CA -0.722 55.365 56.048 0.065 0.000 1.301 82 H CB 1.007 30.832 29.762 0.105 0.000 1.425 82 H HN 0.331 nan 8.280 nan 0.000 0.471 83 N N 3.638 122.439 118.700 0.169 0.000 2.452 83 N HA 0.066 4.805 4.740 -0.002 0.000 0.266 83 N C 0.513 176.084 175.510 0.102 0.000 1.175 83 N CA 0.022 53.136 53.050 0.107 0.000 0.945 83 N CB 0.871 39.407 38.487 0.081 0.000 1.063 83 N HN 0.466 nan 8.380 nan 0.000 0.472 84 I N 1.140 121.759 120.570 0.082 0.000 2.662 84 I HA -0.001 4.168 4.170 -0.002 0.000 0.291 84 I C 1.832 177.981 176.117 0.053 0.000 1.046 84 I CA -0.550 60.789 61.300 0.066 0.000 1.361 84 I CB 0.808 38.843 38.000 0.058 0.000 1.429 84 I HN 0.440 nan 8.210 nan 0.000 0.558 85 E N 3.274 123.502 120.200 0.045 0.000 2.020 85 E HA -0.260 4.089 4.350 -0.002 0.000 0.229 85 E C 0.279 176.901 176.600 0.036 0.000 1.022 85 E CA 1.966 58.391 56.400 0.040 0.000 0.903 85 E CB -0.056 29.664 29.700 0.033 0.000 0.812 85 E HN 0.527 nan 8.360 nan 0.000 0.529 86 D N 0.279 120.697 120.400 0.030 0.000 2.772 86 D HA 0.431 5.070 4.640 -0.002 0.000 0.273 86 D C -0.479 175.837 176.300 0.026 0.000 1.233 86 D CA 0.838 54.853 54.000 0.026 0.000 0.984 86 D CB -0.047 40.766 40.800 0.021 0.000 1.000 86 D HN 0.434 nan 8.370 nan 0.000 0.514 87 G N 0.086 108.904 108.800 0.030 0.000 3.069 87 G HA2 0.426 4.385 3.960 -0.002 0.000 0.686 87 G HA3 0.426 4.385 3.960 -0.002 0.000 0.686 87 G C 0.063 174.983 174.900 0.033 0.000 1.161 87 G CA -0.427 44.690 45.100 0.029 0.000 0.804 87 G HN 0.707 nan 8.290 nan 0.000 0.608 88 G N -1.502 107.319 108.800 0.035 0.000 2.384 88 G HA2 0.503 4.462 3.960 -0.002 0.000 0.668 88 G HA3 0.503 4.462 3.960 -0.002 0.000 0.668 88 G C -0.996 173.932 174.900 0.048 0.000 1.280 88 G CA 0.256 45.379 45.100 0.039 0.000 0.992 88 G HN 2.029 nan 8.290 nan 0.000 0.512 89 V N 1.075 121.020 119.914 0.051 0.000 2.559 89 V HA 0.507 4.626 4.120 -0.002 0.000 0.289 89 V C 0.125 176.263 176.094 0.073 0.000 1.036 89 V CA -0.231 62.105 62.300 0.060 0.000 0.887 89 V CB 1.404 33.248 31.823 0.035 0.000 1.022 89 V HN 1.157 nan 8.190 nan 0.000 0.442 90 Q N 4.572 124.440 119.800 0.114 0.000 2.313 90 Q HA 0.502 4.841 4.340 -0.002 0.000 0.266 90 Q C -1.091 174.989 176.000 0.132 0.000 0.989 90 Q CA 0.454 56.345 55.803 0.147 0.000 0.890 90 Q CB 1.079 29.937 28.738 0.199 0.000 1.200 90 Q HN 0.694 nan 8.270 nan 0.000 0.396 91 L N 2.632 123.905 121.223 0.084 0.000 2.375 91 L HA 0.862 5.201 4.340 -0.002 0.000 0.268 91 L C -0.659 176.162 176.870 -0.080 0.000 1.058 91 L CA -0.916 53.879 54.840 -0.076 0.000 0.803 91 L CB 1.786 43.748 42.059 -0.161 0.000 1.212 91 L HN 0.823 nan 8.230 nan 0.000 0.451 92 A N 1.768 124.398 122.820 -0.317 0.000 2.442 92 A HA 0.578 4.897 4.320 -0.002 0.000 0.284 92 A C -1.747 175.573 177.584 -0.440 0.000 1.058 92 A CA -0.348 51.440 52.037 -0.416 0.000 0.738 92 A CB 0.562 19.316 19.000 -0.410 0.000 1.242 92 A HN 0.519 nan 8.150 nan 0.000 0.421 93 Y N 2.013 122.156 120.300 -0.260 0.000 2.353 93 Y HA 0.466 5.015 4.550 -0.003 0.000 0.340 93 Y C 0.373 175.954 175.900 -0.532 0.000 0.972 93 Y CA 0.181 58.121 58.100 -0.268 0.000 1.157 93 Y CB 1.033 39.420 38.460 -0.122 0.000 1.157 93 Y HN 0.743 nan 8.280 nan 0.000 0.495 94 H N 2.365 120.973 119.070 -0.769 0.000 2.467 94 H HA 0.427 4.982 4.556 -0.001 0.000 0.331 94 H C -1.354 173.345 175.328 -1.048 0.000 1.120 94 H CA -0.838 54.669 56.048 -0.902 0.000 1.270 94 H CB 0.693 29.485 29.762 -1.617 0.000 1.466 94 H HN 0.490 nan 8.280 nan 0.000 0.504 95 Y N 0.662 120.941 120.300 -0.036 0.000 2.421 95 Y HA 0.344 4.893 4.550 -0.002 0.000 0.339 95 Y C -0.219 175.726 175.900 0.075 0.000 0.996 95 Y CA -0.828 57.297 58.100 0.041 0.000 1.046 95 Y CB 1.889 40.405 38.460 0.093 0.000 1.226 95 Y HN 0.550 nan 8.280 nan 0.000 0.445 96 Q N 2.622 122.562 119.800 0.233 0.000 2.379 96 Q HA 0.643 4.982 4.340 -0.002 0.000 0.278 96 Q C -1.913 174.200 176.000 0.187 0.000 1.068 96 Q CA -1.066 54.873 55.803 0.227 0.000 0.816 96 Q CB 2.733 31.654 28.738 0.304 0.000 1.387 96 Q HN 0.661 nan 8.270 nan 0.000 0.413 97 Q N 2.482 122.381 119.800 0.165 0.000 2.284 97 Q HA 0.503 4.842 4.340 -0.002 0.000 0.269 97 Q C -2.159 173.909 176.000 0.115 0.000 1.026 97 Q CA -0.391 55.473 55.803 0.102 0.000 0.831 97 Q CB 1.852 30.642 28.738 0.087 0.000 1.322 97 Q HN 0.686 nan 8.270 nan 0.000 0.419 98 N N 1.546 120.265 118.700 0.031 0.000 2.238 98 N HA 0.776 5.515 4.740 -0.002 0.000 0.302 98 N C -1.504 174.006 175.510 -0.000 0.000 1.072 98 N CA -0.460 52.640 53.050 0.085 0.000 0.792 98 N CB 2.481 41.018 38.487 0.083 0.000 1.425 98 N HN 0.570 nan 8.380 nan 0.000 0.478 99 T N 1.282 115.967 114.554 0.219 0.000 2.912 99 T HA 0.527 4.876 4.350 -0.002 0.000 0.299 99 T C -2.809 172.121 174.700 0.383 0.000 1.052 99 T CA -1.206 61.020 62.100 0.210 0.000 0.996 99 T CB 2.126 71.082 68.868 0.147 0.000 1.070 99 T HN 0.204 nan 8.240 nan 0.000 0.465 100 P HA 0.267 nan 4.420 nan 0.000 0.268 100 P C 0.610 178.039 177.300 0.215 0.000 1.205 100 P CA -0.107 63.182 63.100 0.316 0.000 0.771 100 P CB 0.526 32.373 31.700 0.244 0.000 0.858 101 I N 1.015 121.697 120.570 0.187 0.000 2.353 101 I HA -0.043 4.126 4.170 -0.002 0.000 0.248 101 I C 1.559 177.735 176.117 0.099 0.000 1.119 101 I CA 1.070 62.444 61.300 0.125 0.000 1.417 101 I CB -0.555 37.503 38.000 0.098 0.000 1.078 101 I HN 0.433 nan 8.210 nan 0.000 0.421 102 G N -0.262 108.597 108.800 0.099 0.000 2.547 102 G HA2 0.103 4.062 3.960 -0.002 0.000 0.291 102 G HA3 0.103 4.062 3.960 -0.002 0.000 0.291 102 G C -0.067 174.877 174.900 0.072 0.000 1.211 102 G CA -0.252 44.893 45.100 0.075 0.000 0.950 102 G HN 0.031 nan 8.290 nan 0.000 0.504 103 D N -0.437 119.996 120.400 0.055 0.000 2.327 103 D HA 0.093 4.732 4.640 -0.002 0.000 0.205 103 D C 1.753 178.079 176.300 0.045 0.000 0.989 103 D CA 0.413 54.443 54.000 0.049 0.000 0.873 103 D CB 0.046 40.869 40.800 0.038 0.000 0.955 103 D HN 0.440 nan 8.370 nan 0.000 0.515 104 G N 2.078 110.902 108.800 0.039 0.000 2.636 104 G HA2 0.303 4.262 3.960 -0.002 0.000 0.246 104 G HA3 0.303 4.262 3.960 -0.002 0.000 0.246 104 G C -2.102 172.820 174.900 0.036 0.000 1.216 104 G CA -0.636 44.483 45.100 0.031 0.000 0.854 104 G HN -0.014 nan 8.290 nan 0.000 0.572 105 P HA 0.404 nan 4.420 nan 0.000 0.276 105 P C -0.473 176.845 177.300 0.030 0.000 1.244 105 P CA -0.286 62.832 63.100 0.030 0.000 0.801 105 P CB 1.568 33.278 31.700 0.017 0.000 1.006 106 V N -0.159 119.784 119.914 0.048 0.000 2.888 106 V HA 0.427 4.546 4.120 -0.002 0.000 0.309 106 V C -0.640 175.493 176.094 0.065 0.000 1.114 106 V CA -1.169 61.167 62.300 0.060 0.000 0.940 106 V CB 1.687 33.602 31.823 0.153 0.000 1.021 106 V HN 0.311 nan 8.190 nan 0.000 0.426 107 L N 5.021 126.260 121.223 0.027 0.000 2.456 107 L HA 0.327 4.666 4.340 -0.002 0.000 0.277 107 L C -0.079 176.832 176.870 0.069 0.000 1.124 107 L CA 0.033 54.873 54.840 0.000 0.000 0.880 107 L CB 0.195 42.203 42.059 -0.086 0.000 1.192 107 L HN 0.546 nan 8.230 nan 0.000 0.463 108 L N 6.365 127.610 121.223 0.037 0.000 2.326 108 L HA 0.477 4.816 4.340 -0.002 0.000 0.278 108 L C -1.853 175.046 176.870 0.048 0.000 1.092 108 L CA -1.725 53.125 54.840 0.016 0.000 0.810 108 L CB 0.614 42.667 42.059 -0.010 0.000 1.153 108 L HN 0.424 nan 8.230 nan 0.000 0.439 109 P HA 0.326 nan 4.420 nan 0.000 0.284 109 P C -1.314 176.168 177.300 0.303 0.000 1.287 109 P CA -0.674 62.600 63.100 0.289 0.000 0.824 109 P CB 1.205 33.146 31.700 0.403 0.000 1.180 110 D N -0.141 120.503 120.400 0.406 0.000 2.329 110 D HA 0.157 4.796 4.640 -0.002 0.000 0.246 110 D C 0.042 176.469 176.300 0.212 0.000 1.111 110 D CA -0.029 54.088 54.000 0.194 0.000 0.941 110 D CB -0.278 40.580 40.800 0.096 0.000 1.169 110 D HN 0.186 nan 8.370 nan 0.000 0.441 111 N N 2.235 121.018 118.700 0.139 0.000 2.160 111 N HA -0.055 4.684 4.740 -0.002 0.000 0.283 111 N C -0.099 175.523 175.510 0.186 0.000 1.363 111 N CA 0.748 53.874 53.050 0.128 0.000 0.848 111 N CB -0.215 38.334 38.487 0.104 0.000 1.127 111 N HN 0.437 nan 8.380 nan 0.000 0.493 112 H N -0.072 119.057 119.070 0.099 0.000 2.947 112 H HA 0.539 5.093 4.556 -0.002 0.000 0.290 112 H C -1.013 174.421 175.328 0.178 0.000 1.430 112 H CA -0.907 55.194 56.048 0.088 0.000 1.189 112 H CB 0.970 30.702 29.762 -0.050 0.000 1.875 112 H HN 0.437 nan 8.280 nan 0.000 0.568 113 Y N -0.559 119.733 120.300 -0.014 0.000 2.615 113 Y HA 0.671 5.220 4.550 -0.001 0.000 0.341 113 Y C -1.967 173.839 175.900 -0.156 0.000 1.089 113 Y CA -1.403 56.561 58.100 -0.227 0.000 1.049 113 Y CB 1.529 39.724 38.460 -0.442 0.000 1.296 113 Y HN 0.520 nan 8.280 nan 0.000 0.470 114 L N 2.709 123.824 121.223 -0.181 0.000 2.322 114 L HA 0.562 4.901 4.340 -0.002 0.000 0.281 114 L C -0.279 176.502 176.870 -0.148 0.000 1.014 114 L CA -0.982 53.715 54.840 -0.240 0.000 0.815 114 L CB 2.058 44.011 42.059 -0.176 0.000 1.247 114 L HN 0.820 nan 8.230 nan 0.000 0.421 115 S N 1.685 117.289 115.700 -0.161 0.000 2.433 115 S HA 0.582 5.051 4.470 -0.002 0.000 0.310 115 S C -0.468 174.085 174.600 -0.078 0.000 1.097 115 S CA -0.317 57.851 58.200 -0.054 0.000 1.103 115 S CB 0.851 64.049 63.200 -0.004 0.000 0.992 115 S HN 0.593 nan 8.310 nan 0.000 0.469 116 T N 5.184 119.690 114.554 -0.080 0.000 2.824 116 T HA 0.446 4.795 4.350 -0.002 0.000 0.282 116 T C -0.961 173.720 174.700 -0.032 0.000 0.993 116 T CA -0.559 61.496 62.100 -0.074 0.000 0.967 116 T CB 1.535 70.316 68.868 -0.145 0.000 0.960 116 T HN 0.675 nan 8.240 nan 0.000 0.441 117 Q N 1.636 121.452 119.800 0.026 0.000 2.330 117 Q HA 0.618 4.957 4.340 -0.002 0.000 0.269 117 Q C -0.895 175.144 176.000 0.064 0.000 1.022 117 Q CA -0.600 55.243 55.803 0.067 0.000 0.796 117 Q CB 1.869 30.699 28.738 0.155 0.000 1.271 117 Q HN 0.633 nan 8.270 nan 0.000 0.450 118 S N 2.096 117.813 115.700 0.028 0.000 2.607 118 S HA 0.634 5.103 4.470 -0.002 0.000 0.303 118 S C -0.891 173.717 174.600 0.013 0.000 1.086 118 S CA -0.837 57.362 58.200 -0.002 0.000 0.995 118 S CB 1.595 64.784 63.200 -0.018 0.000 1.084 118 S HN 0.320 nan 8.310 nan 0.000 0.507 119 K N 1.659 122.051 120.400 -0.014 0.000 2.616 119 K HA 0.384 4.703 4.320 -0.002 0.000 0.255 119 K C -2.285 174.284 176.600 -0.051 0.000 0.995 119 K CA -0.399 55.883 56.287 -0.009 0.000 0.860 119 K CB 1.298 33.829 32.500 0.051 0.000 1.264 119 K HN 0.446 nan 8.250 nan 0.000 0.451 120 L N 2.547 123.703 121.223 -0.113 0.000 2.325 120 L HA 0.488 4.827 4.340 -0.002 0.000 0.281 120 L C 0.202 177.029 176.870 -0.073 0.000 1.004 120 L CA -0.204 54.511 54.840 -0.210 0.000 0.823 120 L CB 1.661 43.361 42.059 -0.599 0.000 1.236 120 L HN 0.704 nan 8.230 nan 0.000 0.415 121 S N 1.920 117.665 115.700 0.075 0.000 2.740 121 S HA 0.821 5.290 4.470 -0.002 0.000 0.300 121 S C -0.936 173.783 174.600 0.199 0.000 1.147 121 S CA -1.083 57.220 58.200 0.171 0.000 0.871 121 S CB 2.307 65.559 63.200 0.086 0.000 1.173 121 S HN 0.305 nan 8.310 nan 0.000 0.510 122 K N 1.221 121.701 120.400 0.133 0.000 2.324 122 K HA 0.408 4.727 4.320 -0.002 0.000 0.253 122 K C -1.573 175.153 176.600 0.210 0.000 0.932 122 K CA -0.492 55.876 56.287 0.135 0.000 0.799 122 K CB 1.840 34.318 32.500 -0.037 0.000 1.154 122 K HN 0.802 nan 8.250 nan 0.000 0.425 123 D N 3.649 124.242 120.400 0.322 0.000 2.325 123 D HA 0.132 4.771 4.640 -0.002 0.000 0.251 123 D C -1.720 174.585 176.300 0.009 0.000 1.196 123 D CA -1.945 52.073 54.000 0.030 0.000 0.866 123 D CB 1.185 41.880 40.800 -0.176 0.000 1.101 123 D HN 0.100 nan 8.370 nan 0.000 0.476 124 P HA 0.112 nan 4.420 nan 0.000 0.253 124 P C 0.117 177.407 177.300 -0.018 0.000 1.260 124 P CA 0.104 63.212 63.100 0.012 0.000 0.800 124 P CB 0.323 32.029 31.700 0.010 0.000 1.162 125 N N -0.104 118.563 118.700 -0.054 0.000 2.236 125 N HA 0.013 4.752 4.740 -0.002 0.000 0.196 125 N C 0.207 175.662 175.510 -0.092 0.000 1.114 125 N CA 0.275 53.288 53.050 -0.061 0.000 0.859 125 N CB 0.294 38.745 38.487 -0.060 0.000 0.982 125 N HN 0.203 nan 8.380 nan 0.000 0.493 126 E N 1.063 121.166 120.200 -0.160 0.000 2.081 126 E HA 0.177 4.526 4.350 -0.002 0.000 0.281 126 E C 0.454 177.012 176.600 -0.070 0.000 0.986 126 E CA -0.076 56.185 56.400 -0.230 0.000 0.796 126 E CB 0.773 30.083 29.700 -0.651 0.000 1.085 126 E HN -0.095 nan 8.360 nan 0.000 0.398 127 K N 2.961 123.348 120.400 -0.022 0.000 2.365 127 K HA 0.114 4.433 4.320 -0.002 0.000 0.197 127 K C 0.413 177.054 176.600 0.068 0.000 1.042 127 K CA 0.279 56.582 56.287 0.027 0.000 0.987 127 K CB 0.275 32.781 32.500 0.010 0.000 0.779 127 K HN 0.384 nan 8.250 nan 0.000 0.484 128 R N 1.179 121.725 120.500 0.076 0.000 2.738 128 R HA 0.026 4.365 4.340 -0.002 0.000 0.275 128 R C -0.106 176.356 176.300 0.271 0.000 1.121 128 R CA -0.411 55.770 56.100 0.135 0.000 1.207 128 R CB 0.238 30.607 30.300 0.115 0.000 1.141 128 R HN -0.058 nan 8.270 nan 0.000 0.571 129 D N 1.256 121.804 120.400 0.248 0.000 2.312 129 D HA 0.079 4.718 4.640 -0.002 0.000 0.252 129 D C -0.661 175.892 176.300 0.422 0.000 1.150 129 D CA 0.400 54.573 54.000 0.288 0.000 0.870 129 D CB 0.390 41.351 40.800 0.268 0.000 1.153 129 D HN 0.525 nan 8.370 nan 0.000 0.457 130 H N 1.427 120.551 119.070 0.090 0.000 3.003 130 H HA 0.417 4.972 4.556 -0.002 0.000 0.327 130 H C -1.662 173.199 175.328 -0.778 0.000 1.353 130 H CA -1.078 54.819 56.048 -0.251 0.000 1.142 130 H CB 0.812 30.506 29.762 -0.112 0.000 1.864 130 H HN 0.383 nan 8.280 nan 0.000 0.529 131 M N 2.668 121.827 119.600 -0.736 0.000 2.204 131 M HA 0.396 4.875 4.480 -0.002 0.000 0.293 131 M C -1.845 174.442 176.300 -0.022 0.000 0.994 131 M CA -0.876 54.120 55.300 -0.507 0.000 0.925 131 M CB 1.769 33.901 32.600 -0.782 0.000 1.577 131 M HN 0.417 nan 8.290 nan 0.000 0.439 132 V N 5.518 125.466 119.914 0.057 0.000 2.439 132 V HA 0.529 4.648 4.120 -0.002 0.000 0.282 132 V C -0.844 175.275 176.094 0.041 0.000 1.039 132 V CA -0.677 61.651 62.300 0.047 0.000 0.913 132 V CB 1.514 33.366 31.823 0.049 0.000 0.983 132 V HN 0.713 nan 8.190 nan 0.000 0.460 133 L N 6.490 127.734 121.223 0.036 0.000 2.409 133 L HA 0.706 5.045 4.340 -0.002 0.000 0.272 133 L C -1.266 175.580 176.870 -0.040 0.000 0.980 133 L CA -0.430 54.434 54.840 0.039 0.000 0.826 133 L CB 1.643 43.821 42.059 0.198 0.000 1.268 133 L HN 0.551 nan 8.230 nan 0.000 0.407 134 L N 4.260 125.437 121.223 -0.076 0.000 2.346 134 L HA 0.741 5.080 4.340 -0.002 0.000 0.274 134 L C -0.824 175.876 176.870 -0.283 0.000 1.007 134 L CA 0.029 54.758 54.840 -0.186 0.000 0.818 134 L CB 1.755 43.763 42.059 -0.086 0.000 1.284 134 L HN 0.836 nan 8.230 nan 0.000 0.424 135 E N 2.847 122.698 120.200 -0.582 0.000 2.352 135 E HA 0.592 4.941 4.350 -0.002 0.000 0.280 135 E C -2.032 174.085 176.600 -0.804 0.000 0.930 135 E CA -0.455 55.649 56.400 -0.493 0.000 0.765 135 E CB 1.466 31.033 29.700 -0.221 0.000 1.219 135 E HN 0.400 nan 8.360 nan 0.000 0.434 136 F N 2.212 122.171 119.950 0.015 0.000 2.573 136 F HA 0.526 5.052 4.527 -0.001 0.000 0.316 136 F C -0.889 174.900 175.800 -0.019 0.000 1.148 136 F CA -0.836 57.180 58.000 0.027 0.000 0.940 136 F CB 1.927 40.935 39.000 0.015 0.000 1.214 136 F HN 0.137 nan 8.300 nan 0.000 0.448 137 V N 1.768 121.765 119.914 0.139 0.000 2.789 137 V HA 0.740 4.859 4.120 -0.002 0.000 0.311 137 V C -0.702 175.379 176.094 -0.022 0.000 1.073 137 V CA -0.657 61.653 62.300 0.016 0.000 0.921 137 V CB 2.521 34.322 31.823 -0.035 0.000 1.009 137 V HN 0.805 nan 8.190 nan 0.000 0.426 138 T N 2.663 117.152 114.554 -0.108 0.000 2.921 138 T HA 0.700 5.049 4.350 -0.002 0.000 0.297 138 T C -0.073 174.419 174.700 -0.346 0.000 1.013 138 T CA -0.346 61.641 62.100 -0.188 0.000 0.990 138 T CB 1.743 70.526 68.868 -0.142 0.000 1.023 138 T HN 0.994 nan 8.240 nan 0.000 0.447 139 A N 2.258 124.758 122.820 -0.532 0.000 2.407 139 A HA 0.838 5.157 4.320 -0.002 0.000 0.248 139 A C 0.432 177.710 177.584 -0.510 0.000 1.082 139 A CA -0.085 51.550 52.037 -0.669 0.000 0.785 139 A CB -0.050 18.180 19.000 -1.284 0.000 1.020 139 A HN 1.349 nan 8.150 nan 0.000 0.489 140 A N 0.171 122.622 122.820 -0.616 0.000 2.515 140 A HA 0.895 5.214 4.320 -0.002 0.000 0.299 140 A C 0.695 177.995 177.584 -0.474 0.000 1.179 140 A CA 0.221 51.899 52.037 -0.598 0.000 0.656 140 A CB 0.121 18.646 19.000 -0.791 0.000 1.306 140 A HN 2.710 nan 8.150 nan 0.000 0.459 141 G N -0.669 108.084 108.800 -0.078 0.000 4.794 141 G HA2 -0.135 3.824 3.960 -0.002 0.000 0.275 141 G HA3 -0.135 3.824 3.960 -0.002 0.000 0.275 141 G C 0.342 175.316 174.900 0.125 0.000 1.648 141 G CA -0.050 45.175 45.100 0.208 0.000 1.154 141 G HN 1.476 nan 8.290 nan 0.000 0.680 142 I N 3.596 124.209 120.570 0.072 0.000 2.996 142 I HA 0.180 4.349 4.170 -0.002 0.000 0.310 142 I C 1.470 177.692 176.117 0.175 0.000 1.225 142 I CA 1.308 62.647 61.300 0.066 0.000 1.442 142 I CB 0.187 38.146 38.000 -0.068 0.000 1.334 142 I HN 0.718 nan 8.210 nan 0.000 0.550 143 T N 3.895 118.527 114.554 0.130 0.000 2.938 143 T HA 0.769 5.118 4.350 -0.002 0.000 0.285 143 T C -0.011 174.679 174.700 -0.017 0.000 1.028 143 T CA -0.881 61.253 62.100 0.057 0.000 1.005 143 T CB 1.913 70.800 68.868 0.032 0.000 1.157 143 T HN 0.558 nan 8.240 nan 0.000 0.550 158 M N 1.145 120.711 119.600 -0.056 0.000 2.643 158 M HA 0.512 4.991 4.480 -0.002 0.000 0.276 158 M C -2.259 174.006 176.300 -0.058 0.000 1.200 158 M CA -0.333 54.931 55.300 -0.059 0.000 0.863 158 M CB 2.374 34.922 32.600 -0.087 0.000 1.711 158 M HN 0.378 nan 8.290 nan 0.000 0.492 159 V N 1.634 121.520 119.914 -0.046 0.000 2.488 159 V HA 0.306 4.425 4.120 -0.002 0.000 0.293 159 V C 0.024 176.094 176.094 -0.040 0.000 1.027 159 V CA -0.758 61.517 62.300 -0.041 0.000 0.862 159 V CB 1.931 33.744 31.823 -0.017 0.000 1.008 159 V HN 1.004 nan 8.190 nan 0.000 0.428 160 S N 3.794 119.461 115.700 -0.054 0.000 2.560 160 S HA 0.010 4.479 4.470 -0.002 0.000 0.276 160 S C 1.148 175.737 174.600 -0.018 0.000 1.350 160 S CA 0.307 58.481 58.200 -0.043 0.000 1.024 160 S CB 0.640 63.805 63.200 -0.059 0.000 0.864 160 S HN 0.787 nan 8.310 nan 0.000 0.536 161 K N 1.904 122.294 120.400 -0.016 0.000 2.209 161 K HA -0.010 4.310 4.320 -0.002 0.000 0.204 161 K C 2.086 178.684 176.600 -0.003 0.000 1.048 161 K CA 1.293 57.572 56.287 -0.013 0.000 0.940 161 K CB -0.979 31.509 32.500 -0.018 0.000 0.729 161 K HN 0.844 nan 8.250 nan 0.000 0.451 162 G N 0.267 109.077 108.800 0.016 0.000 2.448 162 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.218 162 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.218 162 G C 1.197 176.201 174.900 0.174 0.000 1.135 162 G CA 0.518 45.660 45.100 0.070 0.000 0.784 162 G HN 0.454 nan 8.290 nan 0.000 0.543 163 E N 0.201 120.476 120.200 0.125 0.000 2.401 163 E HA -0.105 4.244 4.350 -0.002 0.000 0.199 163 E C 2.014 178.716 176.600 0.169 0.000 1.023 163 E CA 0.571 57.075 56.400 0.173 0.000 0.859 163 E CB 0.107 29.842 29.700 0.058 0.000 0.780 163 E HN 0.283 nan 8.360 nan 0.000 0.523 164 E N 0.492 120.739 120.200 0.079 0.000 2.047 164 E HA -0.166 4.183 4.350 -0.002 0.000 0.191 164 E C 2.152 178.736 176.600 -0.027 0.000 0.987 164 E CA 0.759 57.172 56.400 0.022 0.000 0.799 164 E CB -0.412 29.273 29.700 -0.024 0.000 0.752 164 E HN 0.396 nan 8.360 nan 0.000 0.449 165 L N -0.329 120.812 121.223 -0.136 0.000 2.270 165 L HA -0.174 4.165 4.340 -0.002 0.000 0.217 165 L C 1.794 178.414 176.870 -0.416 0.000 1.107 165 L CA 1.064 55.666 54.840 -0.398 0.000 0.772 165 L CB -0.448 41.160 42.059 -0.752 0.000 0.902 165 L HN 0.042 nan 8.230 nan 0.000 0.439 166 F N -0.935 119.051 119.950 0.060 0.000 2.695 166 F HA 0.009 4.535 4.527 -0.001 0.000 0.303 166 F C 2.457 178.329 175.800 0.121 0.000 1.091 166 F CA 0.580 58.646 58.000 0.110 0.000 1.300 166 F CB -0.422 38.606 39.000 0.046 0.000 1.071 166 F HN 0.064 nan 8.300 nan 0.000 0.578 167 T N -2.365 112.299 114.554 0.183 0.000 2.788 167 T HA 0.020 4.369 4.350 -0.002 0.000 0.268 167 T C 1.697 176.497 174.700 0.167 0.000 1.044 167 T CA 1.167 63.363 62.100 0.159 0.000 1.139 167 T CB -0.731 68.195 68.868 0.096 0.000 0.867 167 T HN 0.216 nan 8.240 nan 0.000 0.454 168 G N 0.711 109.596 108.800 0.141 0.000 3.022 168 G HA2 0.524 4.483 3.960 -0.002 0.000 0.157 168 G HA3 0.524 4.483 3.960 -0.002 0.000 0.157 168 G C -0.897 174.106 174.900 0.171 0.000 1.468 168 G CA -0.412 44.769 45.100 0.135 0.000 1.058 168 G HN 0.339 nan 8.290 nan 0.000 0.581 169 V N 0.399 120.390 119.914 0.128 0.000 2.347 169 V HA 0.479 4.598 4.120 -0.002 0.000 0.280 169 V C -0.469 175.698 176.094 0.122 0.000 1.021 169 V CA -0.471 61.903 62.300 0.125 0.000 0.847 169 V CB 1.245 33.105 31.823 0.062 0.000 0.990 169 V HN 0.308 nan 8.190 nan 0.000 0.444 170 V N 8.356 128.379 119.914 0.182 0.000 2.417 170 V HA 0.476 4.595 4.120 -0.002 0.000 0.291 170 V C -2.148 174.006 176.094 0.099 0.000 1.024 170 V CA -1.838 60.578 62.300 0.192 0.000 0.861 170 V CB 2.426 34.454 31.823 0.341 0.000 0.985 170 V HN 0.720 nan 8.190 nan 0.000 0.436 171 P HA 0.418 nan 4.420 nan 0.000 0.278 171 P C -0.918 176.364 177.300 -0.030 0.000 1.238 171 P CA -0.157 62.933 63.100 -0.016 0.000 0.794 171 P CB 1.341 33.035 31.700 -0.010 0.000 0.955 172 I N 2.526 123.044 120.570 -0.087 0.000 2.493 172 I HA 0.484 4.653 4.170 -0.002 0.000 0.298 172 I C 0.123 176.195 176.117 -0.074 0.000 0.998 172 I CA -1.117 60.135 61.300 -0.080 0.000 1.137 172 I CB 1.930 39.840 38.000 -0.149 0.000 1.310 172 I HN 0.243 nan 8.210 nan 0.000 0.445 173 L N 6.722 127.918 121.223 -0.045 0.000 2.386 173 L HA 0.795 5.134 4.340 -0.002 0.000 0.271 173 L C -1.456 175.421 176.870 0.011 0.000 0.993 173 L CA -0.355 54.468 54.840 -0.030 0.000 0.819 173 L CB 1.995 44.040 42.059 -0.023 0.000 1.294 173 L HN 0.361 nan 8.230 nan 0.000 0.414 174 V N 2.888 122.831 119.914 0.048 0.000 2.735 174 V HA 0.699 4.818 4.120 -0.002 0.000 0.310 174 V C -0.914 175.256 176.094 0.126 0.000 1.061 174 V CA -0.518 61.855 62.300 0.121 0.000 0.913 174 V CB 1.867 33.852 31.823 0.269 0.000 1.005 174 V HN 0.804 nan 8.190 nan 0.000 0.428 175 E N 2.477 122.738 120.200 0.102 0.000 2.278 175 E HA 0.683 5.032 4.350 -0.002 0.000 0.272 175 E C -1.620 175.014 176.600 0.056 0.000 0.890 175 E CA -0.252 56.194 56.400 0.078 0.000 0.770 175 E CB 2.123 31.849 29.700 0.043 0.000 1.212 175 E HN 0.705 nan 8.360 nan 0.000 0.415 176 L N 2.720 123.968 121.223 0.042 0.000 2.410 176 L HA 0.662 5.001 4.340 -0.002 0.000 0.270 176 L C -1.474 175.326 176.870 -0.116 0.000 0.983 176 L CA -0.647 54.177 54.840 -0.027 0.000 0.822 176 L CB 1.592 43.644 42.059 -0.012 0.000 1.285 176 L HN 0.418 nan 8.230 nan 0.000 0.409 177 D N 2.979 123.272 120.400 -0.179 0.000 2.350 177 D HA 0.802 5.441 4.640 -0.002 0.000 0.245 177 D C -0.489 175.549 176.300 -0.437 0.000 1.036 177 D CA -0.029 53.805 54.000 -0.278 0.000 0.848 177 D CB 2.323 43.023 40.800 -0.167 0.000 1.307 177 D HN 0.777 nan 8.370 nan 0.000 0.469 178 G N 0.333 108.703 108.800 -0.715 0.000 2.733 178 G HA2 0.420 4.379 3.960 -0.002 0.000 0.297 178 G HA3 0.420 4.379 3.960 -0.002 0.000 0.297 178 G C -1.789 172.774 174.900 -0.561 0.000 1.422 178 G CA -0.617 44.005 45.100 -0.795 0.000 0.942 178 G HN 0.284 nan 8.290 nan 0.000 0.510 179 D N 1.470 121.739 120.400 -0.219 0.000 2.462 179 D HA 0.408 5.047 4.640 -0.002 0.000 0.245 179 D C -0.715 175.635 176.300 0.084 0.000 1.122 179 D CA -0.299 53.693 54.000 -0.014 0.000 0.864 179 D CB 1.765 42.558 40.800 -0.011 0.000 1.098 179 D HN 0.145 nan 8.370 nan 0.000 0.541 180 V N 4.818 124.852 119.914 0.199 0.000 2.370 180 V HA 0.239 4.358 4.120 -0.002 0.000 0.279 180 V C 0.374 176.592 176.094 0.206 0.000 1.029 180 V CA -0.675 61.718 62.300 0.155 0.000 0.870 180 V CB 0.820 32.636 31.823 -0.010 0.000 0.984 180 V HN 0.676 nan 8.190 nan 0.000 0.451 181 N N 4.362 123.202 118.700 0.234 0.000 2.740 181 N HA -0.209 4.530 4.740 -0.002 0.000 0.248 181 N C 1.155 176.794 175.510 0.214 0.000 1.062 181 N CA 1.640 54.840 53.050 0.249 0.000 0.704 181 N CB -1.118 37.542 38.487 0.290 0.000 0.968 181 N HN 1.372 nan 8.380 nan 0.000 0.547 182 G N -1.541 107.337 108.800 0.129 0.000 2.212 182 G HA2 -0.361 3.598 3.960 -0.002 0.000 0.266 182 G HA3 -0.361 3.598 3.960 -0.002 0.000 0.266 182 G C -0.154 174.746 174.900 0.000 0.000 0.978 182 G CA 0.549 45.669 45.100 0.033 0.000 0.632 182 G HN 0.708 nan 8.290 nan 0.000 0.537 183 H N 1.988 121.090 119.070 0.052 0.000 3.067 183 H HA 0.219 4.774 4.556 -0.001 0.000 0.265 183 H C 0.626 176.045 175.328 0.152 0.000 1.234 183 H CA 0.006 56.093 56.048 0.066 0.000 1.452 183 H CB 0.385 30.159 29.762 0.020 0.000 1.527 183 H HN 0.315 nan 8.280 nan 0.000 0.486 184 K N 3.585 124.092 120.400 0.178 0.000 2.295 184 K HA 0.251 4.570 4.320 -0.002 0.000 0.270 184 K C -0.147 176.607 176.600 0.256 0.000 1.011 184 K CA 0.081 56.443 56.287 0.124 0.000 0.953 184 K CB 0.841 33.358 32.500 0.029 0.000 0.956 184 K HN 0.423 nan 8.250 nan 0.000 0.477 185 F N -2.968 116.957 119.950 -0.042 0.000 2.799 185 F HA 0.360 4.886 4.527 -0.002 0.000 0.316 185 F C -1.481 174.287 175.800 -0.055 0.000 1.155 185 F CA -1.055 56.913 58.000 -0.053 0.000 0.916 185 F CB 1.112 40.056 39.000 -0.092 0.000 1.294 185 F HN 0.223 nan 8.300 nan 0.000 0.447 186 S N 1.466 117.215 115.700 0.081 0.000 2.733 186 S HA 0.684 5.153 4.470 -0.002 0.000 0.294 186 S C -1.093 173.595 174.600 0.148 0.000 1.149 186 S CA -0.673 57.533 58.200 0.010 0.000 1.034 186 S CB 1.606 64.815 63.200 0.015 0.000 1.015 186 S HN 0.658 nan 8.310 nan 0.000 0.486 187 V N 2.441 122.449 119.914 0.157 0.000 2.837 187 V HA 0.811 4.930 4.120 -0.002 0.000 0.310 187 V C 0.290 176.525 176.094 0.235 0.000 1.059 187 V CA -0.353 62.106 62.300 0.265 0.000 1.004 187 V CB 1.934 33.938 31.823 0.301 0.000 1.045 187 V HN 0.803 nan 8.190 nan 0.000 0.465 188 S N 1.213 117.093 115.700 0.300 0.000 2.536 188 S HA 0.837 5.306 4.470 -0.002 0.000 0.271 188 S C -0.572 174.184 174.600 0.260 0.000 1.134 188 S CA 0.074 58.408 58.200 0.224 0.000 0.897 188 S CB 1.695 64.980 63.200 0.141 0.000 1.094 188 S HN 1.297 nan 8.310 nan 0.000 0.473 189 G N 2.355 111.253 108.800 0.164 0.000 2.746 189 G HA2 0.637 4.596 3.960 -0.002 0.000 0.297 189 G HA3 0.637 4.596 3.960 -0.002 0.000 0.297 189 G C -1.703 173.087 174.900 -0.184 0.000 1.426 189 G CA -0.762 44.288 45.100 -0.083 0.000 0.989 189 G HN 0.832 nan 8.290 nan 0.000 0.520 190 E N 0.276 120.295 120.200 -0.301 0.000 2.393 190 E HA 0.884 5.233 4.350 -0.002 0.000 0.273 190 E C 0.198 176.629 176.600 -0.283 0.000 0.918 190 E CA -0.556 55.711 56.400 -0.220 0.000 0.773 190 E CB 2.351 31.970 29.700 -0.135 0.000 1.275 190 E HN 1.322 nan 8.360 nan 0.000 0.451 191 G N 0.627 109.298 108.800 -0.216 0.000 2.498 191 G HA2 0.387 4.346 3.960 -0.002 0.000 0.181 191 G HA3 0.387 4.346 3.960 -0.002 0.000 0.181 191 G C -1.436 173.356 174.900 -0.181 0.000 1.169 191 G CA -0.627 44.344 45.100 -0.216 0.000 0.992 191 G HN 0.584 nan 8.290 nan 0.000 0.490 192 E N -1.506 118.565 120.200 -0.215 0.000 2.372 192 E HA 0.541 4.890 4.350 -0.002 0.000 0.279 192 E C -0.794 175.599 176.600 -0.346 0.000 0.946 192 E CA -0.640 55.635 56.400 -0.208 0.000 0.769 192 E CB 2.563 32.185 29.700 -0.131 0.000 1.230 192 E HN 0.846 nan 8.360 nan 0.000 0.442 193 G N 0.767 109.305 108.800 -0.436 0.000 2.482 193 G HA2 0.482 4.442 3.960 -0.002 0.000 0.317 193 G HA3 0.482 4.442 3.960 -0.002 0.000 0.317 193 G C -1.335 173.576 174.900 0.019 0.000 1.241 193 G CA -0.285 44.437 45.100 -0.630 0.000 0.967 193 G HN 0.367 nan 8.290 nan 0.000 0.482 194 D N 1.074 121.572 120.400 0.163 0.000 2.400 194 D HA 0.458 5.097 4.640 -0.002 0.000 0.272 194 D C 1.183 177.722 176.300 0.399 0.000 1.220 194 D CA -0.028 54.148 54.000 0.292 0.000 0.897 194 D CB 1.097 42.015 40.800 0.197 0.000 1.134 194 D HN 0.362 nan 8.370 nan 0.000 0.507 195 A N 1.783 124.899 122.820 0.493 0.000 1.940 195 A HA -0.167 4.152 4.320 -0.002 0.000 0.219 195 A C 1.980 179.727 177.584 0.272 0.000 1.176 195 A CA 2.183 54.461 52.037 0.402 0.000 0.631 195 A CB -0.781 18.430 19.000 0.352 0.000 0.814 195 A HN 0.557 nan 8.150 nan 0.000 0.446 196 T N -3.909 110.798 114.554 0.254 0.000 2.977 196 T HA -0.122 4.227 4.350 -0.002 0.000 0.271 196 T C 1.404 176.074 174.700 -0.050 0.000 1.105 196 T CA 1.497 63.666 62.100 0.114 0.000 1.116 196 T CB -0.422 68.514 68.868 0.113 0.000 0.878 196 T HN 0.535 nan 8.240 nan 0.000 0.509 197 Y N 0.922 121.331 120.300 0.182 0.000 2.442 197 Y HA 0.453 5.002 4.550 -0.002 0.000 0.250 197 Y C 1.976 178.049 175.900 0.288 0.000 1.113 197 Y CA -0.230 57.990 58.100 0.202 0.000 1.273 197 Y CB 0.335 38.867 38.460 0.119 0.000 1.138 197 Y HN 0.346 nan 8.280 nan 0.000 0.522 198 G N 1.294 110.301 108.800 0.345 0.000 2.147 198 G HA2 -0.329 3.630 3.960 -0.002 0.000 0.244 198 G HA3 -0.329 3.630 3.960 -0.002 0.000 0.244 198 G C 0.143 175.222 174.900 0.299 0.000 1.005 198 G CA 0.333 45.606 45.100 0.289 0.000 0.713 198 G HN 0.311 nan 8.290 nan 0.000 0.515 199 K N -0.100 120.476 120.400 0.293 0.000 2.159 199 K HA 0.766 5.085 4.320 -0.002 0.000 0.266 199 K C -0.143 176.401 176.600 -0.095 0.000 0.975 199 K CA -0.901 55.449 56.287 0.104 0.000 0.865 199 K CB 0.639 33.303 32.500 0.274 0.000 1.087 199 K HN 0.152 nan 8.250 nan 0.000 0.446 200 L N 3.434 124.489 121.223 -0.279 0.000 2.385 200 L HA 0.447 4.786 4.340 -0.002 0.000 0.273 200 L C -0.795 175.905 176.870 -0.284 0.000 0.990 200 L CA -0.791 53.872 54.840 -0.295 0.000 0.821 200 L CB 2.352 44.258 42.059 -0.256 0.000 1.279 200 L HN 0.795 nan 8.230 nan 0.000 0.412 201 T N 1.779 116.194 114.554 -0.233 0.000 2.848 201 T HA 0.832 5.181 4.350 -0.002 0.000 0.285 201 T C -0.613 173.958 174.700 -0.215 0.000 0.995 201 T CA -0.744 61.241 62.100 -0.191 0.000 0.970 201 T CB 2.088 70.871 68.868 -0.142 0.000 0.976 201 T HN 0.337 nan 8.240 nan 0.000 0.441 202 L N 1.387 122.472 121.223 -0.230 0.000 2.545 202 L HA 0.577 4.916 4.340 -0.002 0.000 0.258 202 L C -0.829 175.766 176.870 -0.458 0.000 0.942 202 L CA -0.854 53.751 54.840 -0.392 0.000 0.855 202 L CB 2.799 44.575 42.059 -0.470 0.000 1.374 202 L HN 0.596 nan 8.230 nan 0.000 0.411 203 K N 2.062 122.140 120.400 -0.537 0.000 2.270 203 K HA 0.689 5.008 4.320 -0.002 0.000 0.255 203 K C -1.825 174.434 176.600 -0.568 0.000 0.936 203 K CA -0.460 55.592 56.287 -0.392 0.000 0.809 203 K CB 1.393 33.763 32.500 -0.217 0.000 1.131 203 K HN 0.354 nan 8.250 nan 0.000 0.427 204 F N 4.176 124.077 119.950 -0.082 0.000 2.507 204 F HA 0.431 4.957 4.527 -0.002 0.000 0.325 204 F C -0.075 175.736 175.800 0.019 0.000 1.116 204 F CA -1.086 56.901 58.000 -0.023 0.000 0.930 204 F CB 1.323 40.304 39.000 -0.032 0.000 1.146 204 F HN 0.188 nan 8.300 nan 0.000 0.447 205 I N 2.363 123.132 120.570 0.332 0.000 2.441 205 I HA 0.164 4.333 4.170 -0.002 0.000 0.295 205 I C -0.263 176.137 176.117 0.472 0.000 0.994 205 I CA -1.272 60.231 61.300 0.339 0.000 1.144 205 I CB 1.497 39.607 38.000 0.183 0.000 1.314 205 I HN 0.634 nan 8.210 nan 0.000 0.445 206 C N 6.637 126.249 119.300 0.521 0.000 2.218 206 C HA 0.201 4.660 4.460 -0.002 0.000 0.353 206 C C 1.914 177.037 174.990 0.222 0.000 1.070 206 C CA -0.095 59.133 59.018 0.350 0.000 1.497 206 C CB -1.511 26.385 27.740 0.260 0.000 1.951 206 C HN 0.970 nan 8.230 nan 0.000 0.493 207 T N 0.837 115.501 114.554 0.183 0.000 3.051 207 T HA -0.148 4.201 4.350 -0.002 0.000 0.269 207 T C 1.352 176.112 174.700 0.100 0.000 1.127 207 T CA 1.848 64.023 62.100 0.125 0.000 1.107 207 T CB -0.470 68.459 68.868 0.100 0.000 0.898 207 T HN 0.846 nan 8.240 nan 0.000 0.517 208 T N -2.565 112.055 114.554 0.110 0.000 3.086 208 T HA 0.602 4.951 4.350 -0.002 0.000 0.250 208 T C 1.261 176.006 174.700 0.074 0.000 1.074 208 T CA 0.236 62.389 62.100 0.088 0.000 0.988 208 T CB 0.102 69.032 68.868 0.105 0.000 0.988 208 T HN 0.860 nan 8.240 nan 0.000 0.530 209 G N 1.447 110.292 108.800 0.075 0.000 2.204 209 G HA2 0.099 4.058 3.960 -0.002 0.000 0.153 209 G HA3 0.099 4.058 3.960 -0.002 0.000 0.153 209 G C -1.377 173.546 174.900 0.038 0.000 1.295 209 G CA -0.525 44.606 45.100 0.052 0.000 1.257 209 G HN 0.515 nan 8.290 nan 0.000 0.495 210 K N 0.927 121.328 120.400 0.002 0.000 2.276 210 K HA 0.655 4.974 4.320 -0.002 0.000 0.285 210 K C 0.019 176.545 176.600 -0.124 0.000 1.062 210 K CA -0.579 55.681 56.287 -0.044 0.000 0.918 210 K CB 0.860 33.327 32.500 -0.056 0.000 1.055 210 K HN 0.656 nan 8.250 nan 0.000 0.477 211 L N 8.190 129.287 121.223 -0.209 0.000 2.534 211 L HA 0.163 4.502 4.340 -0.002 0.000 0.271 211 L C -1.603 175.016 176.870 -0.419 0.000 1.178 211 L CA -0.707 53.844 54.840 -0.482 0.000 0.907 211 L CB 0.607 42.186 42.059 -0.800 0.000 1.164 211 L HN 0.733 nan 8.230 nan 0.000 0.482 212 P HA -0.030 nan 4.420 nan 0.000 0.237 212 P C -0.237 176.689 177.300 -0.624 0.000 1.178 212 P CA 0.608 63.428 63.100 -0.467 0.000 0.766 212 P CB 0.034 31.442 31.700 -0.487 0.000 0.876 213 V N -5.164 114.316 119.914 -0.724 0.000 3.074 213 V HA 0.718 4.837 4.120 -0.002 0.000 0.314 213 V C -3.165 172.632 176.094 -0.495 0.000 1.117 213 V CA -3.361 58.524 62.300 -0.691 0.000 1.014 213 V CB 1.512 32.990 31.823 -0.575 0.000 1.057 213 V HN -0.332 nan 8.190 nan 0.000 0.438 214 P HA 0.244 nan 4.420 nan 0.000 0.271 214 P C -0.200 177.044 177.300 -0.093 0.000 1.218 214 P CA 0.115 63.144 63.100 -0.119 0.000 0.780 214 P CB 0.465 32.112 31.700 -0.088 0.000 0.901 215 W N 3.327 124.645 121.300 0.029 0.000 2.358 215 W HA -0.098 4.560 4.660 -0.002 0.000 0.303 215 W C -0.622 175.895 176.519 -0.004 0.000 1.208 215 W CA 1.309 58.676 57.345 0.035 0.000 1.274 215 W CB -2.310 27.255 29.460 0.174 0.000 1.138 215 W HN 0.519 nan 8.180 nan 0.000 0.515 216 P HA -0.213 nan 4.420 nan 0.000 0.217 216 P C 1.590 178.954 177.300 0.106 0.000 1.148 216 P CA 2.746 65.902 63.100 0.092 0.000 0.828 216 P CB -0.661 31.032 31.700 -0.013 0.000 0.783 217 T N -3.646 110.907 114.554 -0.002 0.000 3.051 217 T HA -0.034 4.315 4.350 -0.002 0.000 0.269 217 T C 1.361 176.296 174.700 0.391 0.000 1.127 217 T CA 0.853 63.075 62.100 0.202 0.000 1.107 217 T CB -0.926 67.974 68.868 0.054 0.000 0.898 217 T HN 0.090 nan 8.240 nan 0.000 0.517 218 L N 0.209 121.568 121.223 0.226 0.000 2.766 218 L HA 0.319 4.658 4.340 -0.002 0.000 0.242 218 L C 2.185 179.132 176.870 0.129 0.000 1.136 218 L CA -0.216 54.723 54.840 0.165 0.000 0.933 218 L CB 0.264 42.345 42.059 0.037 0.000 1.241 218 L HN 0.096 nan 8.230 nan 0.000 0.522 219 V N 0.309 120.319 119.914 0.160 0.000 2.261 219 V HA -0.284 3.835 4.120 -0.002 0.000 0.246 219 V C 2.736 178.900 176.094 0.117 0.000 1.047 219 V CA 2.736 65.089 62.300 0.087 0.000 1.015 219 V CB -0.914 30.966 31.823 0.095 0.000 0.642 219 V HN 0.648 nan 8.190 nan 0.000 0.446 220 T N -2.112 112.568 114.554 0.209 0.000 2.665 220 T HA -0.288 4.061 4.350 -0.002 0.000 0.268 220 T C 1.816 176.654 174.700 0.230 0.000 1.035 220 T CA 2.300 64.540 62.100 0.234 0.000 1.151 220 T CB -1.008 68.106 68.868 0.411 0.000 0.862 220 T HN 0.449 nan 8.240 nan 0.000 0.438 221 T N 2.157 116.855 114.554 0.239 0.000 2.708 221 T HA 0.136 4.485 4.350 -0.002 0.000 0.266 221 T C 1.083 175.855 174.700 0.120 0.000 1.037 221 T CA 0.687 62.894 62.100 0.180 0.000 1.146 221 T CB -0.552 68.398 68.868 0.137 0.000 0.865 221 T HN 0.277 nan 8.240 nan 0.000 0.435 227 Q N 0.590 120.285 119.800 -0.174 0.000 2.403 227 Q HA 0.078 4.417 4.340 -0.002 0.000 0.203 227 Q C 1.864 177.559 176.000 -0.509 0.000 0.932 227 Q CA 1.044 56.539 55.803 -0.513 0.000 0.945 227 Q CB 0.445 28.493 28.738 -1.151 0.000 1.045 227 Q HN 1.103 nan 8.270 nan 0.000 0.511 228 C N -1.070 118.042 119.300 -0.314 0.000 2.449 228 C HA 0.032 4.491 4.460 -0.002 0.000 0.283 228 C C 1.400 175.962 174.990 -0.714 0.000 1.453 228 C CA -0.276 58.474 59.018 -0.447 0.000 1.779 228 C CB -1.348 26.070 27.740 -0.536 0.000 1.779 228 C HN 0.250 nan 8.230 nan 0.000 0.546 229 F N 2.191 122.051 119.950 -0.150 0.000 2.664 229 F HA 0.236 4.762 4.527 -0.002 0.000 0.301 229 F C 1.406 177.202 175.800 -0.007 0.000 1.126 229 F CA -0.123 57.858 58.000 -0.032 0.000 1.373 229 F CB -0.568 38.454 39.000 0.037 0.000 1.042 229 F HN 0.061 nan 8.300 nan 0.000 0.535 230 S N 0.314 116.061 115.700 0.078 0.000 2.624 230 S HA 0.395 4.864 4.470 -0.002 0.000 0.263 230 S C 0.203 174.879 174.600 0.128 0.000 1.287 230 S CA -0.528 57.719 58.200 0.079 0.000 0.990 230 S CB 0.925 64.164 63.200 0.066 0.000 0.950 230 S HN 0.208 nan 8.310 nan 0.000 0.561 231 R N 1.091 121.618 120.500 0.044 0.000 2.310 231 R HA 0.322 4.661 4.340 -0.002 0.000 0.316 231 R C -2.185 174.086 176.300 -0.048 0.000 1.004 231 R CA -0.348 55.788 56.100 0.060 0.000 0.900 231 R CB -0.493 29.841 30.300 0.056 0.000 1.152 231 R HN 0.538 nan 8.270 nan 0.000 0.513 232 Y N 5.841 126.122 120.300 -0.032 0.000 2.365 232 Y HA 0.345 4.895 4.550 -0.001 0.000 0.340 232 Y C -1.635 174.210 175.900 -0.092 0.000 1.016 232 Y CA -2.095 55.957 58.100 -0.079 0.000 1.196 232 Y CB 0.993 39.404 38.460 -0.081 0.000 1.167 232 Y HN 0.574 nan 8.280 nan 0.000 0.509 233 P HA -0.106 nan 4.420 nan 0.000 0.269 233 P C 0.304 177.573 177.300 -0.053 0.000 1.205 233 P CA 0.328 63.390 63.100 -0.063 0.000 0.780 233 P CB 0.878 32.481 31.700 -0.162 0.000 0.858 234 D N 0.512 120.935 120.400 0.038 0.000 2.126 234 D HA -0.218 4.421 4.640 -0.002 0.000 0.190 234 D C 1.566 177.900 176.300 0.057 0.000 1.001 234 D CA 1.629 55.665 54.000 0.060 0.000 0.841 234 D CB -0.774 40.084 40.800 0.097 0.000 0.949 234 D HN 0.633 nan 8.370 nan 0.000 0.446 235 H N -0.664 118.438 119.070 0.053 0.000 2.567 235 H HA 0.064 4.619 4.556 -0.002 0.000 0.276 235 H C 1.050 176.442 175.328 0.107 0.000 1.016 235 H CA 0.539 56.624 56.048 0.061 0.000 1.186 235 H CB -0.368 29.425 29.762 0.051 0.000 1.351 235 H HN 0.246 nan 8.280 nan 0.000 0.605 236 M N 0.218 119.684 119.600 -0.222 0.000 2.414 236 M HA 0.153 4.632 4.480 -0.002 0.000 0.357 236 M C 0.933 177.266 176.300 0.055 0.000 1.059 236 M CA -0.231 55.071 55.300 0.002 0.000 0.959 236 M CB 0.804 33.327 32.600 -0.129 0.000 1.522 236 M HN -0.099 nan 8.290 nan 0.000 0.551 237 K N 1.459 121.844 120.400 -0.025 0.000 2.360 237 K HA -0.132 4.187 4.320 -0.002 0.000 0.201 237 K C 1.839 178.322 176.600 -0.195 0.000 1.046 237 K CA 1.056 57.294 56.287 -0.082 0.000 0.945 237 K CB -0.072 32.399 32.500 -0.047 0.000 0.750 237 K HN 0.615 nan 8.250 nan 0.000 0.464 238 Q N -0.416 119.247 119.800 -0.227 0.000 2.424 238 Q HA -0.053 4.286 4.340 -0.002 0.000 0.204 238 Q C 0.744 176.481 176.000 -0.438 0.000 0.933 238 Q CA 0.795 56.402 55.803 -0.326 0.000 0.929 238 Q CB 0.064 28.590 28.738 -0.352 0.000 1.037 238 Q HN 0.414 nan 8.270 nan 0.000 0.511 239 H N 0.624 119.551 119.070 -0.237 0.000 2.539 239 H HA 0.121 4.676 4.556 -0.001 0.000 0.269 239 H C -0.258 174.798 175.328 -0.452 0.000 0.980 239 H CA 0.119 56.008 56.048 -0.266 0.000 1.152 239 H CB 0.447 30.025 29.762 -0.307 0.000 1.407 239 H HN 0.273 nan 8.280 nan 0.000 0.564 240 D N 1.045 121.060 120.400 -0.642 0.000 2.435 240 D HA -0.084 4.555 4.640 -0.002 0.000 0.230 240 D C 1.042 177.112 176.300 -0.383 0.000 1.215 240 D CA -0.454 53.023 54.000 -0.871 0.000 0.947 240 D CB -0.293 39.828 40.800 -1.130 0.000 1.048 240 D HN 0.073 nan 8.370 nan 0.000 0.512 241 F N 3.969 123.645 119.950 -0.457 0.000 2.161 241 F HA -0.165 4.361 4.527 -0.002 0.000 0.300 241 F C 1.120 176.699 175.800 -0.369 0.000 1.089 241 F CA 1.333 59.069 58.000 -0.439 0.000 1.282 241 F CB -0.259 38.392 39.000 -0.582 0.000 1.010 241 F HN 0.235 nan 8.300 nan 0.000 0.485 242 F N 1.000 120.691 119.950 -0.432 0.000 2.146 242 F HA -0.093 4.433 4.527 -0.002 0.000 0.298 242 F C 2.357 177.953 175.800 -0.340 0.000 1.096 242 F CA 1.637 59.343 58.000 -0.489 0.000 1.275 242 F CB -0.938 37.953 39.000 -0.183 0.000 1.008 242 F HN -0.117 nan 8.300 nan 0.000 0.480 243 K N 0.127 120.426 120.400 -0.168 0.000 2.167 243 K HA -0.063 4.256 4.320 -0.002 0.000 0.203 243 K C 2.219 178.786 176.600 -0.055 0.000 1.052 243 K CA 1.284 57.466 56.287 -0.174 0.000 0.956 243 K CB -0.338 32.004 32.500 -0.263 0.000 0.735 243 K HN 0.278 nan 8.250 nan 0.000 0.451 244 S N 1.316 116.916 115.700 -0.165 0.000 2.399 244 S HA -0.121 4.348 4.470 -0.002 0.000 0.231 244 S C 2.206 176.745 174.600 -0.103 0.000 1.022 244 S CA 1.016 59.140 58.200 -0.125 0.000 0.983 244 S CB -0.291 62.817 63.200 -0.153 0.000 0.803 244 S HN 0.281 nan 8.310 nan 0.000 0.480 245 A N 1.158 123.857 122.820 -0.200 0.000 2.209 245 A HA 0.307 4.626 4.320 -0.002 0.000 0.212 245 A C 1.031 178.647 177.584 0.054 0.000 1.158 245 A CA 0.460 52.435 52.037 -0.103 0.000 0.742 245 A CB -0.423 18.443 19.000 -0.223 0.000 0.790 245 A HN 0.499 nan 8.150 nan 0.000 0.472 246 M N -0.142 119.521 119.600 0.105 0.000 2.318 246 M HA 0.265 4.744 4.480 -0.002 0.000 0.347 246 M C -1.980 174.374 176.300 0.091 0.000 1.175 246 M CA -2.101 53.318 55.300 0.197 0.000 1.075 246 M CB 1.019 33.876 32.600 0.429 0.000 1.614 246 M HN -0.058 nan 8.290 nan 0.000 0.456 247 P HA 0.061 nan 4.420 nan 0.000 0.251 247 P C 0.355 177.742 177.300 0.145 0.000 1.223 247 P CA 0.732 63.895 63.100 0.105 0.000 0.796 247 P CB 0.335 31.990 31.700 -0.075 0.000 1.068 248 E N 0.777 121.033 120.200 0.093 0.000 2.118 248 E HA 0.119 4.468 4.350 -0.002 0.000 0.195 248 E C 1.450 178.103 176.600 0.089 0.000 0.992 248 E CA 1.397 57.846 56.400 0.082 0.000 0.804 248 E CB -0.916 28.826 29.700 0.069 0.000 0.741 248 E HN 0.361 nan 8.360 nan 0.000 0.458 249 G N -0.672 108.189 108.800 0.102 0.000 2.610 249 G HA2 -0.024 3.935 3.960 -0.002 0.000 0.304 249 G HA3 -0.024 3.935 3.960 -0.002 0.000 0.304 249 G C -0.950 174.029 174.900 0.131 0.000 1.309 249 G CA -0.527 44.603 45.100 0.050 0.000 0.906 249 G HN 0.329 nan 8.290 nan 0.000 0.521 250 Y N -2.433 117.934 120.300 0.112 0.000 2.644 250 Y HA 0.858 5.407 4.550 -0.001 0.000 0.338 250 Y C -0.342 175.664 175.900 0.176 0.000 1.119 250 Y CA -1.988 56.216 58.100 0.173 0.000 1.060 250 Y CB 1.300 39.912 38.460 0.252 0.000 1.294 250 Y HN 0.678 nan 8.280 nan 0.000 0.472 251 I N 2.453 123.295 120.570 0.453 0.000 2.389 251 I HA 0.313 4.482 4.170 -0.002 0.000 0.288 251 I C -0.940 175.424 176.117 0.411 0.000 0.999 251 I CA -0.477 61.012 61.300 0.314 0.000 1.129 251 I CB 1.759 39.887 38.000 0.214 0.000 1.288 251 I HN 0.771 nan 8.210 nan 0.000 0.444 252 Q N 6.187 126.215 119.800 0.380 0.000 2.307 252 Q HA 0.408 4.747 4.340 -0.002 0.000 0.262 252 Q C -1.173 174.972 176.000 0.241 0.000 0.961 252 Q CA -0.503 55.518 55.803 0.364 0.000 0.882 252 Q CB 1.690 30.687 28.738 0.431 0.000 1.264 252 Q HN 0.554 nan 8.270 nan 0.000 0.446 253 E N 3.612 123.937 120.200 0.208 0.000 2.234 253 E HA 0.525 4.874 4.350 -0.002 0.000 0.266 253 E C -1.053 175.647 176.600 0.166 0.000 0.877 253 E CA -0.756 55.742 56.400 0.163 0.000 0.758 253 E CB 2.221 31.999 29.700 0.131 0.000 1.170 253 E HN 0.431 nan 8.360 nan 0.000 0.415 254 R N 0.849 121.438 120.500 0.148 0.000 2.837 254 R HA 0.546 4.885 4.340 -0.002 0.000 0.271 254 R C -1.037 175.311 176.300 0.080 0.000 0.993 254 R CA -0.812 55.371 56.100 0.138 0.000 0.931 254 R CB 2.428 32.822 30.300 0.156 0.000 1.206 254 R HN 0.439 nan 8.270 nan 0.000 0.474 255 T N 1.831 116.420 114.554 0.058 0.000 2.812 255 T HA 0.553 4.902 4.350 -0.002 0.000 0.282 255 T C -0.161 174.403 174.700 -0.226 0.000 0.990 255 T CA -0.645 61.396 62.100 -0.098 0.000 0.960 255 T CB 1.130 69.957 68.868 -0.068 0.000 0.948 255 T HN 0.305 nan 8.240 nan 0.000 0.438 256 I N 2.470 122.789 120.570 -0.417 0.000 2.406 256 I HA 0.483 4.652 4.170 -0.002 0.000 0.290 256 I C -0.968 174.715 176.117 -0.724 0.000 0.999 256 I CA -0.729 60.187 61.300 -0.639 0.000 1.124 256 I CB 1.229 38.780 38.000 -0.749 0.000 1.289 256 I HN 0.544 nan 8.210 nan 0.000 0.441 257 F N 5.849 125.558 119.950 -0.402 0.000 2.347 257 F HA 0.466 4.991 4.527 -0.002 0.000 0.366 257 F C -0.366 175.252 175.800 -0.303 0.000 1.107 257 F CA -0.459 57.416 58.000 -0.208 0.000 1.058 257 F CB 0.735 39.739 39.000 0.006 0.000 1.236 257 F HN 0.215 nan 8.300 nan 0.000 0.456 258 F N 3.398 123.376 119.950 0.046 0.000 2.438 258 F HA 0.200 4.726 4.527 -0.002 0.000 0.360 258 F C 0.849 176.694 175.800 0.076 0.000 1.118 258 F CA -0.694 57.331 58.000 0.042 0.000 1.164 258 F CB 0.486 39.490 39.000 0.006 0.000 1.131 258 F HN 0.337 nan 8.300 nan 0.000 0.527 259 K N 3.813 124.364 120.400 0.251 0.000 2.524 259 K HA -0.112 4.207 4.320 -0.002 0.000 0.279 259 K C 0.201 176.886 176.600 0.142 0.000 0.993 259 K CA 0.339 56.744 56.287 0.197 0.000 1.030 259 K CB 0.234 32.858 32.500 0.208 0.000 0.891 259 K HN 0.710 nan 8.250 nan 0.000 0.488 260 D N 1.813 122.266 120.400 0.089 0.000 2.811 260 D HA -0.223 4.416 4.640 -0.002 0.000 0.231 260 D C -0.412 175.913 176.300 0.041 0.000 1.157 260 D CA 1.433 55.465 54.000 0.054 0.000 0.716 260 D CB -0.527 40.306 40.800 0.054 0.000 1.077 260 D HN 0.697 nan 8.370 nan 0.000 0.428 261 D N -2.517 117.897 120.400 0.024 0.000 2.992 261 D HA 0.446 5.085 4.640 -0.002 0.000 0.349 261 D C 0.671 176.815 176.300 -0.260 0.000 1.393 261 D CA 0.194 54.159 54.000 -0.059 0.000 0.887 261 D CB 0.402 41.222 40.800 0.034 0.000 1.447 261 D HN 0.017 nan 8.370 nan 0.000 0.524 262 G N -0.612 107.680 108.800 -0.846 0.000 2.485 262 G HA2 0.468 4.427 3.960 -0.002 0.000 0.260 262 G HA3 0.468 4.427 3.960 -0.002 0.000 0.260 262 G C -0.468 173.859 174.900 -0.955 0.000 1.459 262 G CA -0.017 44.222 45.100 -1.434 0.000 1.060 262 G HN 0.699 nan 8.290 nan 0.000 0.546 263 N N -2.966 115.320 118.700 -0.690 0.000 2.406 263 N HA 0.336 5.075 4.740 -0.002 0.000 0.283 263 N C -1.652 174.039 175.510 0.302 0.000 1.074 263 N CA -0.790 52.200 53.050 -0.101 0.000 0.916 263 N CB 1.317 39.587 38.487 -0.360 0.000 1.639 263 N HN 0.300 nan 8.380 nan 0.000 0.485 264 Y N 0.772 121.243 120.300 0.284 0.000 2.304 264 Y HA 0.489 5.038 4.550 -0.001 0.000 0.327 264 Y C 0.439 176.328 175.900 -0.018 0.000 1.209 264 Y CA -0.721 57.494 58.100 0.192 0.000 1.299 264 Y CB 1.019 39.618 38.460 0.232 0.000 1.249 264 Y HN 0.633 nan 8.280 nan 0.000 0.519 265 K N 1.496 121.999 120.400 0.172 0.000 2.565 265 K HA 0.469 4.788 4.320 -0.002 0.000 0.249 265 K C -1.258 175.378 176.600 0.061 0.000 0.958 265 K CA -0.439 55.887 56.287 0.064 0.000 0.806 265 K CB 1.251 33.768 32.500 0.029 0.000 1.194 265 K HN 0.813 nan 8.250 nan 0.000 0.434 266 T N 0.810 115.404 114.554 0.066 0.000 2.893 266 T HA 0.537 4.886 4.350 -0.002 0.000 0.291 266 T C -0.970 173.776 174.700 0.076 0.000 1.028 266 T CA -0.939 61.198 62.100 0.063 0.000 0.995 266 T CB 1.683 70.602 68.868 0.085 0.000 1.051 266 T HN 0.585 nan 8.240 nan 0.000 0.470 267 R N 1.589 122.128 120.500 0.065 0.000 2.502 267 R HA 0.662 5.001 4.340 -0.002 0.000 0.298 267 R C -1.514 174.833 176.300 0.077 0.000 1.018 267 R CA -0.561 55.587 56.100 0.081 0.000 0.899 267 R CB 1.478 31.818 30.300 0.066 0.000 1.181 267 R HN 0.984 nan 8.270 nan 0.000 0.444 268 A N 3.932 126.816 122.820 0.107 0.000 2.350 268 A HA 0.487 4.806 4.320 -0.002 0.000 0.324 268 A C -0.851 176.782 177.584 0.082 0.000 1.118 268 A CA -0.723 51.368 52.037 0.090 0.000 0.783 268 A CB 1.333 20.397 19.000 0.108 0.000 1.236 268 A HN 0.756 nan 8.150 nan 0.000 0.457 269 E N 1.074 121.296 120.200 0.037 0.000 2.156 269 E HA 0.460 4.809 4.350 -0.002 0.000 0.279 269 E C -1.240 175.314 176.600 -0.077 0.000 0.965 269 E CA -0.566 55.833 56.400 -0.001 0.000 0.789 269 E CB 1.951 31.656 29.700 0.009 0.000 1.098 269 E HN 0.317 nan 8.360 nan 0.000 0.397 270 V N 4.818 124.593 119.914 -0.230 0.000 2.304 270 V HA 0.295 4.414 4.120 -0.002 0.000 0.278 270 V C -0.251 175.641 176.094 -0.338 0.000 1.018 270 V CA -0.573 61.516 62.300 -0.352 0.000 0.814 270 V CB 0.356 31.763 31.823 -0.693 0.000 1.021 270 V HN 0.654 nan 8.190 nan 0.000 0.440 271 K N 2.900 123.196 120.400 -0.173 0.000 2.533 271 K HA 0.678 4.997 4.320 -0.002 0.000 0.272 271 K C -1.259 175.298 176.600 -0.072 0.000 0.985 271 K CA -0.953 55.292 56.287 -0.070 0.000 0.876 271 K CB 1.694 34.191 32.500 -0.005 0.000 1.452 271 K HN 0.129 nan 8.250 nan 0.000 0.439 272 F N 1.655 121.597 119.950 -0.014 0.000 2.456 272 F HA 0.186 4.712 4.527 -0.002 0.000 0.358 272 F C 0.024 175.816 175.800 -0.012 0.000 1.095 272 F CA 0.578 58.568 58.000 -0.016 0.000 1.216 272 F CB 0.979 39.954 39.000 -0.040 0.000 1.125 272 F HN 0.421 nan 8.300 nan 0.000 0.549 273 E N 2.585 122.860 120.200 0.126 0.000 2.216 273 E HA 0.432 4.781 4.350 -0.002 0.000 0.260 273 E C 0.559 177.225 176.600 0.109 0.000 0.880 273 E CA -0.262 56.194 56.400 0.093 0.000 0.765 273 E CB 1.594 31.315 29.700 0.036 0.000 1.174 273 E HN 0.823 nan 8.360 nan 0.000 0.417 274 G N 4.463 113.324 108.800 0.102 0.000 2.672 274 G HA2 -0.423 3.536 3.960 -0.002 0.000 0.324 274 G HA3 -0.423 3.536 3.960 -0.002 0.000 0.324 274 G C 0.395 175.395 174.900 0.168 0.000 1.286 274 G CA 0.971 46.127 45.100 0.093 0.000 1.004 274 G HN 0.792 nan 8.290 nan 0.000 0.548 275 D N -0.422 120.065 120.400 0.144 0.000 2.395 275 D HA 0.446 5.085 4.640 -0.002 0.000 0.226 275 D C 0.504 176.953 176.300 0.248 0.000 1.146 275 D CA 0.633 54.749 54.000 0.194 0.000 0.830 275 D CB 0.385 41.239 40.800 0.092 0.000 0.958 275 D HN 0.436 nan 8.370 nan 0.000 0.501 276 T N 0.964 115.623 114.554 0.174 0.000 2.879 276 T HA 0.211 4.560 4.350 -0.002 0.000 0.290 276 T C -0.664 173.852 174.700 -0.306 0.000 0.993 276 T CA -0.844 61.239 62.100 -0.028 0.000 0.975 276 T CB 1.836 70.697 68.868 -0.012 0.000 0.981 276 T HN 0.088 nan 8.240 nan 0.000 0.439 277 L N 5.208 126.158 121.223 -0.455 0.000 2.433 277 L HA 0.435 4.774 4.340 -0.002 0.000 0.275 277 L C -0.855 175.902 176.870 -0.188 0.000 1.128 277 L CA 0.253 54.784 54.840 -0.515 0.000 0.875 277 L CB 0.041 41.985 42.059 -0.193 0.000 1.171 277 L HN 0.423 nan 8.230 nan 0.000 0.463 278 V N 5.662 125.474 119.914 -0.169 0.000 2.495 278 V HA 0.389 4.508 4.120 -0.002 0.000 0.298 278 V C -0.137 175.926 176.094 -0.052 0.000 1.031 278 V CA -0.855 61.402 62.300 -0.071 0.000 0.871 278 V CB 2.024 33.818 31.823 -0.048 0.000 0.988 278 V HN 0.819 nan 8.190 nan 0.000 0.432 279 N N 4.342 123.039 118.700 -0.005 0.000 2.573 279 N HA 0.382 5.121 4.740 -0.002 0.000 0.262 279 N C -0.729 174.801 175.510 0.033 0.000 1.029 279 N CA -0.532 52.527 53.050 0.015 0.000 0.882 279 N CB 1.041 39.565 38.487 0.061 0.000 1.204 279 N HN 0.588 nan 8.380 nan 0.000 0.519 280 R N 3.610 124.121 120.500 0.019 0.000 2.338 280 R HA 0.566 4.905 4.340 -0.002 0.000 0.317 280 R C -0.361 175.954 176.300 0.027 0.000 0.968 280 R CA -0.580 55.534 56.100 0.022 0.000 0.849 280 R CB 1.375 31.682 30.300 0.012 0.000 1.128 280 R HN 0.508 nan 8.270 nan 0.000 0.448 281 I N 1.869 122.452 120.570 0.022 0.000 2.608 281 I HA 0.263 4.432 4.170 -0.002 0.000 0.295 281 I C -0.360 175.745 176.117 -0.019 0.000 1.049 281 I CA -1.019 60.292 61.300 0.018 0.000 1.063 281 I CB 2.446 40.461 38.000 0.026 0.000 1.248 281 I HN 0.591 nan 8.210 nan 0.000 0.424 282 E N 6.238 126.425 120.200 -0.022 0.000 2.191 282 E HA 0.657 5.006 4.350 -0.002 0.000 0.263 282 E C -1.433 175.129 176.600 -0.063 0.000 0.881 282 E CA -0.787 55.577 56.400 -0.060 0.000 0.757 282 E CB 2.678 32.352 29.700 -0.044 0.000 1.147 282 E HN 0.575 nan 8.360 nan 0.000 0.414 283 L N 2.505 123.651 121.223 -0.128 0.000 2.334 283 L HA 0.632 4.971 4.340 -0.002 0.000 0.276 283 L C -1.189 175.610 176.870 -0.119 0.000 1.014 283 L CA -0.809 53.955 54.840 -0.127 0.000 0.815 283 L CB 1.480 43.411 42.059 -0.213 0.000 1.268 283 L HN 0.670 nan 8.230 nan 0.000 0.428 284 K N 3.200 123.579 120.400 -0.034 0.000 2.545 284 K HA 0.622 4.941 4.320 -0.002 0.000 0.252 284 K C -0.862 175.821 176.600 0.137 0.000 0.948 284 K CA -0.531 55.770 56.287 0.023 0.000 0.827 284 K CB 1.775 34.294 32.500 0.032 0.000 1.128 284 K HN 0.800 nan 8.250 nan 0.000 0.429 285 G N 5.350 114.271 108.800 0.202 0.000 2.370 285 G HA2 0.559 4.518 3.960 -0.002 0.000 0.317 285 G HA3 0.559 4.518 3.960 -0.002 0.000 0.317 285 G C -0.424 174.741 174.900 0.441 0.000 1.162 285 G CA -0.700 44.688 45.100 0.481 0.000 0.922 285 G HN 0.679 nan 8.290 nan 0.000 0.454 286 I N -0.801 120.007 120.570 0.397 0.000 3.067 286 I HA 0.716 4.885 4.170 -0.002 0.000 0.312 286 I C -0.445 175.730 176.117 0.096 0.000 1.073 286 I CA -0.923 60.527 61.300 0.249 0.000 1.016 286 I CB 2.480 40.555 38.000 0.124 0.000 1.227 286 I HN 0.426 nan 8.210 nan 0.000 0.456 287 D N 0.601 121.037 120.400 0.059 0.000 3.041 287 D HA -0.200 4.439 4.640 -0.002 0.000 0.220 287 D C -0.777 175.431 176.300 -0.152 0.000 1.157 287 D CA 1.127 55.091 54.000 -0.060 0.000 0.876 287 D CB -1.675 39.054 40.800 -0.119 0.000 1.107 287 D HN 0.460 nan 8.370 nan 0.000 0.422 288 F N 1.094 121.062 119.950 0.030 0.000 2.427 288 F HA 0.206 4.732 4.527 -0.002 0.000 0.352 288 F C 1.564 177.356 175.800 -0.013 0.000 1.100 288 F CA -0.270 57.724 58.000 -0.010 0.000 1.191 288 F CB 0.729 39.699 39.000 -0.050 0.000 1.128 288 F HN -0.394 nan 8.300 nan 0.000 0.533 289 K N 3.654 124.124 120.400 0.116 0.000 2.436 289 K HA -0.037 4.282 4.320 -0.002 0.000 0.282 289 K C 0.988 177.630 176.600 0.070 0.000 1.044 289 K CA -0.119 56.211 56.287 0.072 0.000 1.028 289 K CB 0.628 33.153 32.500 0.043 0.000 0.919 289 K HN 0.650 nan 8.250 nan 0.000 0.474 290 E N 1.970 122.203 120.200 0.055 0.000 2.160 290 E HA -0.196 4.153 4.350 -0.002 0.000 0.195 290 E C 0.784 177.383 176.600 -0.002 0.000 0.991 290 E CA 1.402 57.820 56.400 0.030 0.000 0.810 290 E CB 0.164 29.893 29.700 0.048 0.000 0.742 290 E HN 0.664 nan 8.360 nan 0.000 0.466 291 D N -1.003 119.401 120.400 0.007 0.000 2.462 291 D HA 0.078 4.717 4.640 -0.002 0.000 0.221 291 D C 0.974 177.273 176.300 -0.002 0.000 1.173 291 D CA -0.058 53.942 54.000 -0.001 0.000 0.831 291 D CB -0.191 40.614 40.800 0.008 0.000 1.001 291 D HN -0.068 nan 8.370 nan 0.000 0.499 292 G N 0.916 109.716 108.800 -0.000 0.000 2.441 292 G HA2 -0.100 3.859 3.960 -0.002 0.000 0.258 292 G HA3 -0.100 3.859 3.960 -0.002 0.000 0.258 292 G C 0.852 175.735 174.900 -0.028 0.000 1.487 292 G CA -0.246 44.856 45.100 0.003 0.000 1.058 292 G HN 0.079 nan 8.290 nan 0.000 0.552 293 N N -1.279 117.401 118.700 -0.033 0.000 2.392 293 N HA 0.067 4.806 4.740 -0.002 0.000 0.177 293 N C 1.812 177.221 175.510 -0.168 0.000 1.066 293 N CA 0.163 53.175 53.050 -0.063 0.000 0.895 293 N CB 0.276 38.752 38.487 -0.018 0.000 0.988 293 N HN 0.259 nan 8.380 nan 0.000 0.457 294 I N 0.060 120.484 120.570 -0.244 0.000 2.726 294 I HA 0.064 4.233 4.170 -0.002 0.000 0.243 294 I C 1.989 177.758 176.117 -0.580 0.000 1.082 294 I CA 0.510 61.537 61.300 -0.455 0.000 1.447 294 I CB -0.728 36.888 38.000 -0.639 0.000 1.250 294 I HN -0.081 nan 8.210 nan 0.000 0.453 295 L N 0.451 121.396 121.223 -0.463 0.000 2.083 295 L HA -0.069 4.270 4.340 -0.002 0.000 0.209 295 L C 2.359 179.015 176.870 -0.356 0.000 1.083 295 L CA 1.471 56.032 54.840 -0.464 0.000 0.752 295 L CB -1.163 40.719 42.059 -0.295 0.000 0.899 295 L HN 0.415 nan 8.230 nan 0.000 0.433 296 G N -2.149 106.522 108.800 -0.216 0.000 2.559 296 G HA2 -0.182 3.777 3.960 -0.002 0.000 0.216 296 G HA3 -0.182 3.777 3.960 -0.002 0.000 0.216 296 G C 0.124 175.008 174.900 -0.026 0.000 1.126 296 G CA -0.010 45.034 45.100 -0.094 0.000 0.778 296 G HN 0.623 nan 8.290 nan 0.000 0.543 297 H N -0.932 118.062 119.070 -0.126 0.000 2.604 297 H HA -0.130 4.425 4.556 -0.002 0.000 0.324 297 H C 0.785 176.073 175.328 -0.067 0.000 1.068 297 H CA 0.829 56.810 56.048 -0.111 0.000 1.091 297 H CB -0.820 28.876 29.762 -0.110 0.000 1.611 297 H HN 0.413 nan 8.280 nan 0.000 0.387 298 K N 1.129 121.542 120.400 0.021 0.000 2.478 298 K HA 0.270 4.589 4.320 -0.002 0.000 0.205 298 K C -0.208 176.410 176.600 0.030 0.000 1.033 298 K CA -0.068 56.235 56.287 0.027 0.000 1.091 298 K CB 1.101 33.609 32.500 0.013 0.000 0.844 298 K HN 0.240 nan 8.250 nan 0.000 0.507 299 L N 1.421 122.661 121.223 0.029 0.000 2.325 299 L HA 0.308 4.647 4.340 -0.002 0.000 0.278 299 L C 0.330 177.246 176.870 0.077 0.000 1.023 299 L CA -0.848 54.016 54.840 0.039 0.000 0.811 299 L CB 1.478 43.527 42.059 -0.018 0.000 1.249 299 L HN 0.067 nan 8.230 nan 0.000 0.431 300 E N 0.486 120.739 120.200 0.088 0.000 2.415 300 E HA -0.101 4.248 4.350 -0.002 0.000 0.262 300 E C -0.346 176.347 176.600 0.154 0.000 1.038 300 E CA 0.420 56.886 56.400 0.111 0.000 0.921 300 E CB 0.978 30.732 29.700 0.091 0.000 0.950 300 E HN 0.432 nan 8.360 nan 0.000 0.438 301 Y N 3.427 123.752 120.300 0.042 0.000 2.205 301 Y HA -0.008 4.541 4.550 -0.001 0.000 0.292 301 Y C 0.888 176.814 175.900 0.043 0.000 1.119 301 Y CA 0.828 58.955 58.100 0.045 0.000 1.117 301 Y CB 0.300 38.776 38.460 0.026 0.000 1.037 301 Y HN 0.445 nan 8.280 nan 0.000 0.510 302 N N -0.560 118.217 118.700 0.128 0.000 2.322 302 N HA 0.053 4.792 4.740 -0.002 0.000 0.270 302 N C 1.068 176.586 175.510 0.013 0.000 1.286 302 N CA 1.280 54.349 53.050 0.031 0.000 0.948 302 N CB 0.412 38.958 38.487 0.098 0.000 1.164 302 N HN 0.403 nan 8.380 nan 0.000 0.551 303 T N -3.358 111.203 114.554 0.012 0.000 2.980 303 T HA 0.171 4.520 4.350 -0.002 0.000 0.252 303 T C 0.565 175.281 174.700 0.025 0.000 0.962 303 T CA -0.115 61.998 62.100 0.021 0.000 0.932 303 T CB 0.361 69.237 68.868 0.013 0.000 1.188 303 T HN 0.533 nan 8.240 nan 0.000 0.500 304 R N 0.918 121.433 120.500 0.026 0.000 3.973 304 R HA -0.150 4.189 4.340 -0.002 0.000 0.322 304 R C -0.498 175.814 176.300 0.020 0.000 1.238 304 R CA 1.179 57.294 56.100 0.026 0.000 0.937 304 R CB -1.904 28.414 30.300 0.029 0.000 1.340 304 R HN 0.438 nan 8.270 nan 0.000 0.552 305 D N 1.398 121.807 120.400 0.016 0.000 2.676 305 D HA 0.102 4.741 4.640 -0.002 0.000 0.239 305 D C -0.105 176.200 176.300 0.008 0.000 1.213 305 D CA 0.644 54.650 54.000 0.010 0.000 0.835 305 D CB 0.181 40.984 40.800 0.006 0.000 1.009 305 D HN 0.343 nan 8.370 nan 0.000 0.479 306 Q N 0.034 119.843 119.800 0.016 0.000 2.315 306 Q HA 0.264 4.603 4.340 -0.002 0.000 0.273 306 Q C -0.742 175.276 176.000 0.030 0.000 1.053 306 Q CA -0.944 54.872 55.803 0.022 0.000 0.817 306 Q CB 2.349 31.103 28.738 0.027 0.000 1.326 306 Q HN -0.036 nan 8.270 nan 0.000 0.423 307 L N 1.106 122.352 121.223 0.039 0.000 2.473 307 L HA 0.217 4.556 4.340 -0.002 0.000 0.265 307 L C 0.786 177.679 176.870 0.039 0.000 1.243 307 L CA 0.620 55.490 54.840 0.051 0.000 0.822 307 L CB -0.141 41.975 42.059 0.094 0.000 1.101 307 L HN 0.672 nan 8.230 nan 0.000 0.507 308 T N -1.027 113.536 114.554 0.015 0.000 2.862 308 T HA 0.270 4.619 4.350 -0.002 0.000 0.276 308 T C 1.089 175.797 174.700 0.012 0.000 0.974 308 T CA -0.679 61.428 62.100 0.011 0.000 0.966 308 T CB 0.825 69.689 68.868 -0.007 0.000 1.072 308 T HN 0.505 nan 8.240 nan 0.000 0.538 309 E N 0.474 120.687 120.200 0.021 0.000 2.023 309 E HA -0.157 4.192 4.350 -0.002 0.000 0.196 309 E C 2.047 178.642 176.600 -0.008 0.000 1.003 309 E CA 1.123 57.540 56.400 0.029 0.000 0.809 309 E CB 0.012 29.726 29.700 0.024 0.000 0.755 309 E HN 0.652 nan 8.360 nan 0.000 0.449 310 E N 0.197 120.379 120.200 -0.030 0.000 2.338 310 E HA -0.194 4.155 4.350 -0.002 0.000 0.197 310 E C 1.975 178.499 176.600 -0.126 0.000 1.007 310 E CA 0.500 56.866 56.400 -0.057 0.000 0.849 310 E CB 0.124 29.798 29.700 -0.044 0.000 0.774 310 E HN 0.266 nan 8.360 nan 0.000 0.506 311 Q N 0.065 119.767 119.800 -0.162 0.000 2.096 311 Q HA -0.066 4.273 4.340 -0.002 0.000 0.197 311 Q C 2.173 177.817 176.000 -0.593 0.000 0.964 311 Q CA 0.657 56.240 55.803 -0.367 0.000 0.838 311 Q CB 0.169 28.761 28.738 -0.244 0.000 0.906 311 Q HN 0.275 nan 8.270 nan 0.000 0.444 312 I N 0.501 120.936 120.570 -0.226 0.000 2.226 312 I HA -0.261 3.908 4.170 -0.002 0.000 0.245 312 I C 2.394 178.544 176.117 0.055 0.000 1.100 312 I CA 0.952 62.241 61.300 -0.019 0.000 1.374 312 I CB -0.405 37.688 38.000 0.154 0.000 1.057 312 I HN 0.207 nan 8.210 nan 0.000 0.413 313 A N 0.314 123.134 122.820 0.001 0.000 1.908 313 A HA -0.251 4.068 4.320 -0.002 0.000 0.218 313 A C 2.291 179.871 177.584 -0.007 0.000 1.181 313 A CA 1.762 53.805 52.037 0.010 0.000 0.627 313 A CB -0.593 18.398 19.000 -0.014 0.000 0.818 313 A HN 0.429 nan 8.150 nan 0.000 0.445 314 E N -1.073 119.068 120.200 -0.098 0.000 2.051 314 E HA -0.180 4.169 4.350 -0.002 0.000 0.192 314 E C 1.734 178.423 176.600 0.149 0.000 0.991 314 E CA 1.369 57.737 56.400 -0.054 0.000 0.799 314 E CB -0.274 29.320 29.700 -0.176 0.000 0.748 314 E HN 0.670 nan 8.360 nan 0.000 0.449 315 F N 1.287 121.407 119.950 0.283 0.000 2.186 315 F HA -0.109 4.418 4.527 -0.000 0.000 0.299 315 F C 2.322 178.475 175.800 0.588 0.000 1.090 315 F CA 0.782 59.090 58.000 0.513 0.000 1.307 315 F CB -0.604 38.697 39.000 0.502 0.000 1.019 315 F HN -0.082 nan 8.300 nan 0.000 0.489 316 K N 0.340 121.034 120.400 0.490 0.000 2.057 316 K HA -0.198 4.121 4.320 -0.002 0.000 0.206 316 K C 2.037 178.656 176.600 0.031 0.000 1.050 316 K CA 1.482 57.735 56.287 -0.056 0.000 0.935 316 K CB -0.087 32.215 32.500 -0.330 0.000 0.715 316 K HN 0.062 nan 8.250 nan 0.000 0.439 317 E N 0.324 120.572 120.200 0.081 0.000 2.107 317 E HA -0.058 4.291 4.350 -0.002 0.000 0.191 317 E C 1.597 178.262 176.600 0.108 0.000 0.982 317 E CA 1.226 57.655 56.400 0.048 0.000 0.809 317 E CB -0.140 29.574 29.700 0.022 0.000 0.756 317 E HN 0.365 nan 8.360 nan 0.000 0.459 318 A N 0.039 122.994 122.820 0.225 0.000 1.841 318 A HA -0.161 4.158 4.320 -0.002 0.000 0.214 318 A C 2.224 179.998 177.584 0.316 0.000 1.195 318 A CA 1.443 53.649 52.037 0.281 0.000 0.611 318 A CB -1.126 18.113 19.000 0.398 0.000 0.835 318 A HN 0.401 nan 8.150 nan 0.000 0.443 319 F N 2.101 122.180 119.950 0.215 0.000 2.065 319 F HA -0.281 4.245 4.527 -0.002 0.000 0.298 319 F C 2.745 178.630 175.800 0.141 0.000 1.112 319 F CA 2.564 60.636 58.000 0.119 0.000 1.212 319 F CB -0.195 38.935 39.000 0.218 0.000 0.975 319 F HN 0.314 nan 8.300 nan 0.000 0.476 320 S N -0.094 115.822 115.700 0.361 0.000 2.481 320 S HA -0.130 4.339 4.470 -0.002 0.000 0.231 320 S C 1.874 176.493 174.600 0.031 0.000 0.996 320 S CA 0.800 59.155 58.200 0.257 0.000 0.942 320 S CB -0.816 62.504 63.200 0.201 0.000 0.768 320 S HN 0.382 nan 8.310 nan 0.000 0.520 321 L N 1.069 122.247 121.223 -0.075 0.000 2.013 321 L HA 0.042 4.381 4.340 -0.002 0.000 0.212 321 L C 1.701 178.313 176.870 -0.430 0.000 1.073 321 L CA 1.793 56.446 54.840 -0.311 0.000 0.753 321 L CB -0.834 40.906 42.059 -0.531 0.000 0.890 321 L HN 0.388 nan 8.230 nan 0.000 0.432 322 F N -1.397 118.479 119.950 -0.123 0.000 2.797 322 F HA 0.096 4.623 4.527 -0.001 0.000 0.302 322 F C 0.782 176.459 175.800 -0.205 0.000 1.130 322 F CA -0.262 57.637 58.000 -0.168 0.000 1.387 322 F CB -0.298 38.568 39.000 -0.224 0.000 1.107 322 F HN 0.017 nan 8.300 nan 0.000 0.577 323 D N 1.437 121.804 120.400 -0.056 0.000 2.470 323 D HA 0.026 4.665 4.640 -0.002 0.000 0.226 323 D C 1.007 177.310 176.300 0.005 0.000 1.196 323 D CA 0.190 54.166 54.000 -0.041 0.000 0.979 323 D CB 0.331 41.172 40.800 0.069 0.000 1.059 323 D HN 0.238 nan 8.370 nan 0.000 0.515 324 K N 1.316 121.717 120.400 0.001 0.000 2.211 324 K HA -0.076 4.243 4.320 -0.002 0.000 0.203 324 K C 0.473 177.081 176.600 0.014 0.000 1.050 324 K CA 0.858 57.149 56.287 0.006 0.000 0.945 324 K CB 0.441 32.947 32.500 0.010 0.000 0.732 324 K HN 0.366 nan 8.250 nan 0.000 0.451 325 D N -0.788 119.624 120.400 0.021 0.000 2.379 325 D HA 0.054 4.693 4.640 -0.002 0.000 0.208 325 D C 1.165 177.492 176.300 0.045 0.000 1.065 325 D CA 0.650 54.667 54.000 0.028 0.000 0.848 325 D CB 0.833 41.648 40.800 0.025 0.000 0.949 325 D HN 0.313 nan 8.370 nan 0.000 0.509 326 G N 2.662 111.500 108.800 0.062 0.000 2.168 326 G HA2 -0.362 3.597 3.960 -0.002 0.000 0.263 326 G HA3 -0.362 3.597 3.960 -0.002 0.000 0.263 326 G C 0.787 175.741 174.900 0.089 0.000 0.977 326 G CA 0.944 46.109 45.100 0.108 0.000 0.659 326 G HN 0.445 nan 8.290 nan 0.000 0.533 327 D N -0.802 119.626 120.400 0.046 0.000 2.309 327 D HA 0.296 4.935 4.640 -0.002 0.000 0.212 327 D C 1.993 178.264 176.300 -0.048 0.000 0.968 327 D CA 1.625 55.638 54.000 0.021 0.000 0.882 327 D CB -0.479 40.337 40.800 0.027 0.000 0.918 327 D HN 1.681 nan 8.370 nan 0.000 0.503 328 G N -1.577 107.157 108.800 -0.110 0.000 2.184 328 G HA2 -0.051 3.908 3.960 -0.002 0.000 0.206 328 G HA3 -0.051 3.908 3.960 -0.002 0.000 0.206 328 G C 0.413 175.324 174.900 0.018 0.000 0.995 328 G CA -0.158 44.734 45.100 -0.347 0.000 0.651 328 G HN 0.832 nan 8.290 nan 0.000 0.511 329 G N -0.152 108.703 108.800 0.093 0.000 2.453 329 G HA2 0.845 4.804 3.960 -0.002 0.000 0.323 329 G HA3 0.845 4.804 3.960 -0.002 0.000 0.323 329 G C -0.298 174.629 174.900 0.046 0.000 1.198 329 G CA -0.443 44.752 45.100 0.157 0.000 0.959 329 G HN 1.322 nan 8.290 nan 0.000 0.482 330 I N -0.664 119.904 120.570 -0.003 0.000 2.509 330 I HA 0.680 4.849 4.170 -0.002 0.000 0.293 330 I C 0.482 176.565 176.117 -0.057 0.000 1.020 330 I CA -0.833 60.369 61.300 -0.163 0.000 1.088 330 I CB 2.269 39.984 38.000 -0.474 0.000 1.267 330 I HN 0.597 nan 8.210 nan 0.000 0.430 331 T N 1.474 115.992 114.554 -0.059 0.000 2.748 331 T HA 0.192 4.541 4.350 -0.002 0.000 0.304 331 T C 0.882 175.552 174.700 -0.049 0.000 1.041 331 T CA 0.388 62.467 62.100 -0.035 0.000 1.033 331 T CB 1.035 69.884 68.868 -0.032 0.000 0.995 331 T HN 0.774 nan 8.240 nan 0.000 0.536 332 T N 0.510 115.046 114.554 -0.030 0.000 2.939 332 T HA 0.054 4.403 4.350 -0.002 0.000 0.254 332 T C 1.989 176.661 174.700 -0.047 0.000 1.041 332 T CA 0.634 62.717 62.100 -0.028 0.000 1.142 332 T CB -0.206 68.657 68.868 -0.009 0.000 0.874 332 T HN 0.634 nan 8.240 nan 0.000 0.452 333 K N 1.335 121.707 120.400 -0.047 0.000 2.097 333 K HA -0.308 4.011 4.320 -0.002 0.000 0.214 333 K C 2.401 178.943 176.600 -0.096 0.000 1.052 333 K CA 1.872 58.124 56.287 -0.058 0.000 0.932 333 K CB -0.264 32.207 32.500 -0.049 0.000 0.716 333 K HN 0.344 nan 8.250 nan 0.000 0.455 334 Q N 0.831 120.558 119.800 -0.121 0.000 2.226 334 Q HA -0.159 4.180 4.340 -0.002 0.000 0.204 334 Q C 2.025 177.863 176.000 -0.271 0.000 0.975 334 Q CA 0.790 56.471 55.803 -0.204 0.000 0.866 334 Q CB -0.077 28.543 28.738 -0.196 0.000 0.915 334 Q HN 0.207 nan 8.270 nan 0.000 0.440 335 L N -0.111 121.004 121.223 -0.181 0.000 2.010 335 L HA -0.226 4.113 4.340 -0.002 0.000 0.219 335 L C 2.079 178.857 176.870 -0.153 0.000 1.077 335 L CA 2.554 57.307 54.840 -0.144 0.000 0.773 335 L CB -1.141 40.896 42.059 -0.038 0.000 0.892 335 L HN 0.339 nan 8.230 nan 0.000 0.436 336 G N -2.670 106.051 108.800 -0.131 0.000 2.442 336 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.219 336 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.219 336 G C 1.399 176.188 174.900 -0.184 0.000 1.141 336 G CA 1.271 46.303 45.100 -0.114 0.000 0.763 336 G HN 0.487 nan 8.290 nan 0.000 0.554 337 T N 1.103 115.463 114.554 -0.323 0.000 2.674 337 T HA -0.145 4.204 4.350 -0.002 0.000 0.265 337 T C 2.492 176.812 174.700 -0.634 0.000 1.039 337 T CA 1.322 63.126 62.100 -0.494 0.000 1.150 337 T CB -0.534 67.865 68.868 -0.780 0.000 0.864 337 T HN 0.055 nan 8.240 nan 0.000 0.427 338 V N 1.901 121.323 119.914 -0.820 0.000 2.324 338 V HA -0.233 3.886 4.120 -0.002 0.000 0.250 338 V C 2.668 178.735 176.094 -0.045 0.000 1.060 338 V CA 1.595 63.635 62.300 -0.434 0.000 1.042 338 V CB -0.678 30.902 31.823 -0.405 0.000 0.650 338 V HN 0.446 nan 8.190 nan 0.000 0.450 339 M N -0.725 118.851 119.600 -0.040 0.000 2.117 339 M HA -0.161 4.318 4.480 -0.002 0.000 0.262 339 M C 2.336 178.681 176.300 0.076 0.000 1.065 339 M CA 1.793 57.137 55.300 0.073 0.000 1.114 339 M CB -1.116 31.506 32.600 0.037 0.000 1.361 339 M HN 0.300 nan 8.290 nan 0.000 0.408 340 R N 0.197 120.710 120.500 0.022 0.000 2.090 340 R HA -0.061 4.278 4.340 -0.002 0.000 0.228 340 R C 2.262 178.619 176.300 0.094 0.000 1.110 340 R CA 1.653 57.779 56.100 0.043 0.000 0.973 340 R CB -0.380 29.926 30.300 0.010 0.000 0.869 340 R HN 0.470 nan 8.270 nan 0.000 0.440 341 S N 0.677 116.461 115.700 0.139 0.000 2.537 341 S HA -0.066 4.403 4.470 -0.002 0.000 0.240 341 S C 1.570 176.285 174.600 0.191 0.000 0.981 341 S CA 0.857 59.182 58.200 0.208 0.000 0.948 341 S CB -0.207 63.219 63.200 0.377 0.000 0.759 341 S HN 0.246 nan 8.310 nan 0.000 0.531 342 L N 0.441 121.779 121.223 0.193 0.000 2.640 342 L HA 0.423 4.762 4.340 -0.002 0.000 0.230 342 L C 1.931 178.888 176.870 0.146 0.000 1.123 342 L CA 0.288 55.250 54.840 0.204 0.000 0.900 342 L CB -0.287 41.953 42.059 0.301 0.000 1.146 342 L HN 0.492 nan 8.230 nan 0.000 0.484 343 G N -0.590 108.278 108.800 0.113 0.000 2.284 343 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.247 343 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.247 343 G C 0.416 175.360 174.900 0.074 0.000 1.012 343 G CA -0.132 45.018 45.100 0.083 0.000 0.618 343 G HN 0.410 nan 8.290 nan 0.000 0.521 344 Q N 0.053 119.906 119.800 0.089 0.000 2.443 344 Q HA 0.489 4.828 4.340 -0.002 0.000 0.232 344 Q C -0.222 175.808 176.000 0.050 0.000 1.026 344 Q CA 0.152 55.997 55.803 0.070 0.000 0.924 344 Q CB 0.561 29.348 28.738 0.081 0.000 1.256 344 Q HN 0.225 nan 8.270 nan 0.000 0.519 345 N N 1.493 120.213 118.700 0.034 0.000 2.653 345 N HA 0.271 5.010 4.740 -0.002 0.000 0.261 345 N C -2.764 172.754 175.510 0.012 0.000 1.216 345 N CA -1.323 51.739 53.050 0.021 0.000 0.784 345 N CB 1.044 39.542 38.487 0.019 0.000 1.327 345 N HN 0.290 nan 8.380 nan 0.000 0.539 346 P HA 0.275 nan 4.420 nan 0.000 0.290 346 P C -0.048 177.250 177.300 -0.003 0.000 1.276 346 P CA -0.303 62.798 63.100 0.001 0.000 0.808 346 P CB 0.924 32.625 31.700 0.001 0.000 0.966 347 T N -0.378 114.174 114.554 -0.003 0.000 2.900 347 T HA 0.031 4.380 4.350 -0.002 0.000 0.307 347 T C 1.149 175.844 174.700 -0.008 0.000 1.065 347 T CA -0.227 61.870 62.100 -0.005 0.000 1.105 347 T CB 0.398 69.264 68.868 -0.004 0.000 0.979 347 T HN 0.346 nan 8.240 nan 0.000 0.544 348 E N 1.466 121.660 120.200 -0.009 0.000 2.333 348 E HA -0.094 4.255 4.350 -0.002 0.000 0.198 348 E C 2.250 178.845 176.600 -0.009 0.000 1.007 348 E CA 1.125 57.519 56.400 -0.011 0.000 0.845 348 E CB -0.534 29.159 29.700 -0.012 0.000 0.766 348 E HN 0.842 nan 8.360 nan 0.000 0.507 349 A N 1.464 124.280 122.820 -0.007 0.000 1.841 349 A HA -0.211 4.108 4.320 -0.002 0.000 0.214 349 A C 2.041 179.621 177.584 -0.007 0.000 1.195 349 A CA 1.430 53.464 52.037 -0.007 0.000 0.611 349 A CB -0.510 18.487 19.000 -0.006 0.000 0.835 349 A HN 0.175 nan 8.150 nan 0.000 0.443 350 E N -0.445 119.751 120.200 -0.008 0.000 2.171 350 E HA -0.200 4.149 4.350 -0.002 0.000 0.197 350 E C 1.909 178.504 176.600 -0.009 0.000 0.997 350 E CA 1.243 57.637 56.400 -0.009 0.000 0.810 350 E CB -0.297 29.398 29.700 -0.008 0.000 0.738 350 E HN 0.608 nan 8.360 nan 0.000 0.467 351 L N 0.639 121.857 121.223 -0.008 0.000 2.056 351 L HA -0.208 4.131 4.340 -0.002 0.000 0.207 351 L C 2.525 179.392 176.870 -0.005 0.000 1.078 351 L CA 1.025 55.861 54.840 -0.006 0.000 0.749 351 L CB -0.237 41.815 42.059 -0.011 0.000 0.901 351 L HN 0.090 nan 8.230 nan 0.000 0.433 352 Q N -0.219 119.577 119.800 -0.007 0.000 2.224 352 Q HA -0.174 4.165 4.340 -0.002 0.000 0.203 352 Q C 1.551 177.549 176.000 -0.005 0.000 0.970 352 Q CA 1.126 56.926 55.803 -0.005 0.000 0.865 352 Q CB -0.222 28.513 28.738 -0.006 0.000 0.922 352 Q HN 0.559 nan 8.270 nan 0.000 0.445 353 D N 0.755 121.151 120.400 -0.007 0.000 2.075 353 D HA -0.112 4.527 4.640 -0.002 0.000 0.196 353 D C 2.051 178.346 176.300 -0.009 0.000 0.985 353 D CA 1.105 55.100 54.000 -0.008 0.000 0.834 353 D CB -0.286 40.507 40.800 -0.011 0.000 0.987 353 D HN 0.183 nan 8.370 nan 0.000 0.452 354 M N 0.328 119.921 119.600 -0.012 0.000 2.089 354 M HA -0.207 4.272 4.480 -0.002 0.000 0.257 354 M C 2.407 178.706 176.300 -0.002 0.000 1.071 354 M CA 1.337 56.628 55.300 -0.015 0.000 1.096 354 M CB -0.488 32.104 32.600 -0.013 0.000 1.330 354 M HN 0.012 nan 8.290 nan 0.000 0.403 355 I N 0.273 120.847 120.570 0.007 0.000 2.194 355 I HA -0.333 3.836 4.170 -0.002 0.000 0.246 355 I C 1.857 177.980 176.117 0.010 0.000 1.093 355 I CA 1.399 62.707 61.300 0.013 0.000 1.355 355 I CB -0.550 37.455 38.000 0.009 0.000 1.046 355 I HN 0.371 nan 8.210 nan 0.000 0.413 356 N N 0.176 118.878 118.700 0.004 0.000 2.336 356 N HA -0.074 4.665 4.740 -0.002 0.000 0.177 356 N C 1.669 177.182 175.510 0.006 0.000 1.018 356 N CA 0.735 53.788 53.050 0.005 0.000 0.878 356 N CB -0.107 38.381 38.487 0.002 0.000 0.997 356 N HN 0.338 nan 8.380 nan 0.000 0.433 357 E N 0.193 120.394 120.200 0.001 0.000 2.038 357 E HA -0.121 4.228 4.350 -0.002 0.000 0.195 357 E C 1.678 178.280 176.600 0.004 0.000 1.000 357 E CA 1.149 57.548 56.400 -0.001 0.000 0.803 357 E CB -0.080 29.613 29.700 -0.012 0.000 0.750 357 E HN 0.036 nan 8.360 nan 0.000 0.448 358 V N 0.962 120.876 119.914 -0.000 0.000 2.379 358 V HA -0.066 4.053 4.120 -0.002 0.000 0.245 358 V C 1.427 177.532 176.094 0.019 0.000 1.044 358 V CA 1.304 63.606 62.300 0.004 0.000 1.036 358 V CB -0.542 31.277 31.823 -0.007 0.000 0.664 358 V HN 0.274 nan 8.190 nan 0.000 0.453 365 T N 1.451 116.024 114.554 0.033 0.000 2.856 365 T HA 0.660 5.009 4.350 -0.002 0.000 0.292 365 T C -0.314 174.431 174.700 0.075 0.000 0.980 365 T CA -0.150 61.982 62.100 0.053 0.000 1.091 365 T CB 0.427 69.337 68.868 0.071 0.000 0.936 365 T HN 0.147 nan 8.240 nan 0.000 0.503 366 I N 3.955 124.585 120.570 0.101 0.000 2.474 366 I HA 0.363 4.532 4.170 -0.002 0.000 0.294 366 I C -0.008 176.252 176.117 0.239 0.000 1.005 366 I CA -1.056 60.336 61.300 0.154 0.000 1.113 366 I CB 1.944 40.051 38.000 0.178 0.000 1.289 366 I HN 0.517 nan 8.210 nan 0.000 0.436 367 D N 2.948 123.450 120.400 0.170 0.000 2.354 367 D HA 0.086 4.725 4.640 -0.002 0.000 0.247 367 D C 0.560 176.891 176.300 0.053 0.000 1.138 367 D CA -0.177 53.896 54.000 0.122 0.000 0.958 367 D CB 1.039 41.858 40.800 0.031 0.000 1.144 367 D HN 0.367 nan 8.370 nan 0.000 0.458 368 F N 1.984 121.735 119.950 -0.332 0.000 2.113 368 F HA 0.017 4.544 4.527 0.000 0.000 0.297 368 F C -1.189 174.454 175.800 -0.261 0.000 1.103 368 F CA 0.734 58.353 58.000 -0.636 0.000 1.248 368 F CB -1.065 37.629 39.000 -0.511 0.000 0.999 368 F HN 0.317 nan 8.300 nan 0.000 0.475 369 P HA -0.195 nan 4.420 nan 0.000 0.215 369 P C 1.473 178.600 177.300 -0.289 0.000 1.153 369 P CA 2.098 65.007 63.100 -0.318 0.000 0.853 369 P CB -0.121 31.544 31.700 -0.059 0.000 0.788 370 Q N -1.690 118.020 119.800 -0.151 0.000 2.002 370 Q HA -0.210 4.129 4.340 -0.002 0.000 0.204 370 Q C 2.067 177.995 176.000 -0.120 0.000 0.988 370 Q CA 1.483 57.231 55.803 -0.092 0.000 0.843 370 Q CB -0.914 27.824 28.738 -0.001 0.000 0.908 370 Q HN 0.165 nan 8.270 nan 0.000 0.420 371 F N 1.232 121.047 119.950 -0.225 0.000 2.087 371 F HA -0.281 4.245 4.527 -0.001 0.000 0.299 371 F C 1.881 177.441 175.800 -0.399 0.000 1.100 371 F CA 1.207 59.077 58.000 -0.218 0.000 1.226 371 F CB -0.407 38.549 39.000 -0.074 0.000 0.983 371 F HN 0.058 nan 8.300 nan 0.000 0.479 372 L N 0.183 120.966 121.223 -0.734 0.000 2.079 372 L HA -0.209 4.130 4.340 -0.002 0.000 0.210 372 L C 2.397 178.928 176.870 -0.564 0.000 1.081 372 L CA 2.478 56.814 54.840 -0.841 0.000 0.752 372 L CB -1.248 40.207 42.059 -1.006 0.000 0.896 372 L HN 0.251 nan 8.230 nan 0.000 0.433 373 T N -1.383 112.933 114.554 -0.397 0.000 2.770 373 T HA -0.158 4.191 4.350 -0.002 0.000 0.263 373 T C 1.919 176.466 174.700 -0.255 0.000 1.039 373 T CA 1.462 63.408 62.100 -0.256 0.000 1.142 373 T CB -0.193 68.578 68.868 -0.161 0.000 0.868 373 T HN 0.219 nan 8.240 nan 0.000 0.435 374 M N 0.703 120.145 119.600 -0.262 0.000 2.151 374 M HA -0.195 4.284 4.480 -0.002 0.000 0.256 374 M C 2.474 178.573 176.300 -0.335 0.000 1.072 374 M CA 1.822 56.977 55.300 -0.241 0.000 1.090 374 M CB -0.594 31.891 32.600 -0.191 0.000 1.294 374 M HN 0.183 nan 8.290 nan 0.000 0.415 375 M N -0.202 119.048 119.600 -0.585 0.000 2.080 375 M HA -0.150 4.329 4.480 -0.002 0.000 0.260 375 M C 2.557 178.647 176.300 -0.350 0.000 1.068 375 M CA 2.011 56.930 55.300 -0.634 0.000 1.109 375 M CB -1.583 30.303 32.600 -1.190 0.000 1.342 375 M HN 0.434 nan 8.290 nan 0.000 0.405 376 A N 0.584 123.227 122.820 -0.295 0.000 1.869 376 A HA -0.248 4.071 4.320 -0.002 0.000 0.218 376 A C 2.287 179.804 177.584 -0.112 0.000 1.203 376 A CA 2.299 54.242 52.037 -0.156 0.000 0.638 376 A CB -0.847 18.070 19.000 -0.139 0.000 0.831 376 A HN 0.472 nan 8.150 nan 0.000 0.450 377 R N -0.585 119.844 120.500 -0.119 0.000 2.136 377 R HA -0.160 4.179 4.340 -0.002 0.000 0.242 377 R C 1.521 177.779 176.300 -0.070 0.000 1.131 377 R CA 1.711 57.761 56.100 -0.083 0.000 0.937 377 R CB -0.320 29.930 30.300 -0.083 0.000 0.863 377 R HN 0.235 nan 8.270 nan 0.000 0.435 378 K N 0.398 120.743 120.400 -0.091 0.000 2.643 378 K HA 0.029 4.348 4.320 -0.002 0.000 0.193 378 K C 0.139 176.715 176.600 -0.041 0.000 1.027 378 K CA 0.712 56.959 56.287 -0.066 0.000 1.033 378 K CB -0.040 32.411 32.500 -0.081 0.000 0.827 378 K HN 0.170 nan 8.250 nan 0.000 0.500 379 M N 0.000 119.581 119.600 -0.032 0.000 2.572 379 M HA 0.000 4.479 4.480 -0.002 0.000 0.227 379 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 379 M CB 0.000 32.609 32.600 0.015 0.000 1.302 379 M HN 0.000 nan 8.290 nan 0.000 0.411