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 1e94_1_B DATA FIRST_RESID 1 DATA SEQUENCE TTIVSVRRNG HVVIAGDGQA TLGNTVMKGN VKKVRRLYND KVIAGFAGGT DATA SEQUENCE ADAFTLFELF ERKLEMHQGH LVKAAVELAK DWRTDRMLRK LEALLAVADE DATA SEQUENCE TASLIITGNG DVVQPENDLI AIGSGGPYAQ AAARALLENT ELSAREIAEK DATA SEQUENCE ALDIAGDICI YTNHFHTIEE LSYK 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.715 174.700 0.025 0.000 1.109 1 T CA 0.000 62.125 62.100 0.042 0.000 1.349 1 T CB 0.000 68.858 68.868 -0.016 0.000 0.612 2 T N 1.764 116.321 114.554 0.005 0.000 3.172 2 T HA 0.586 4.936 4.350 0.000 0.000 0.320 2 T C -0.973 173.709 174.700 -0.030 0.000 1.085 2 T CA -0.532 61.564 62.100 -0.008 0.000 1.052 2 T CB 0.761 69.638 68.868 0.014 0.000 1.107 2 T HN 0.736 nan 8.240 nan 0.000 0.458 3 I N 3.122 123.669 120.570 -0.039 0.000 2.418 3 I HA 0.564 4.734 4.170 0.000 0.000 0.287 3 I C -0.684 175.411 176.117 -0.036 0.000 1.008 3 I CA -1.098 60.178 61.300 -0.041 0.000 1.104 3 I CB 1.843 39.821 38.000 -0.036 0.000 1.264 3 I HN 0.323 nan 8.210 nan 0.000 0.438 4 V N 4.234 124.121 119.914 -0.044 0.000 2.444 4 V HA 0.457 4.577 4.120 0.000 0.000 0.294 4 V C -0.101 175.974 176.094 -0.032 0.000 1.022 4 V CA -0.587 61.690 62.300 -0.039 0.000 0.850 4 V CB 1.531 33.323 31.823 -0.050 0.000 0.992 4 V HN 0.750 nan 8.190 nan 0.000 0.426 5 S N 3.710 119.401 115.700 -0.016 0.000 2.501 5 S HA 0.883 5.353 4.470 0.000 0.000 0.301 5 S C -0.962 173.639 174.600 0.002 0.000 1.096 5 S CA -0.409 57.788 58.200 -0.005 0.000 1.063 5 S CB 1.627 64.830 63.200 0.004 0.000 1.042 5 S HN 0.624 nan 8.310 nan 0.000 0.494 6 V N 5.083 125.005 119.914 0.013 0.000 2.697 6 V HA 0.527 4.647 4.120 0.000 0.000 0.300 6 V C -0.500 175.624 176.094 0.050 0.000 1.115 6 V CA -0.783 61.531 62.300 0.023 0.000 0.912 6 V CB 1.883 33.714 31.823 0.013 0.000 1.024 6 V HN 0.895 nan 8.190 nan 0.000 0.431 7 R N 4.378 124.915 120.500 0.062 0.000 2.337 7 R HA 0.685 5.025 4.340 0.000 0.000 0.319 7 R C -0.758 175.597 176.300 0.091 0.000 0.954 7 R CA -0.636 55.525 56.100 0.101 0.000 0.840 7 R CB 1.176 31.541 30.300 0.108 0.000 1.164 7 R HN 0.805 nan 8.270 nan 0.000 0.472 8 R N 4.288 124.845 120.500 0.095 0.000 2.515 8 R HA 0.187 4.527 4.340 0.000 0.000 0.291 8 R C -1.027 175.286 176.300 0.021 0.000 1.046 8 R CA -0.460 55.673 56.100 0.055 0.000 0.914 8 R CB 0.885 31.212 30.300 0.045 0.000 1.191 8 R HN 0.844 nan 8.270 nan 0.000 0.435 9 N N 2.811 121.484 118.700 -0.045 0.000 2.648 9 N HA -0.164 4.576 4.740 0.000 0.000 0.265 9 N C 0.305 175.579 175.510 -0.393 0.000 1.100 9 N CA 1.321 54.270 53.050 -0.167 0.000 0.715 9 N CB -1.248 37.151 38.487 -0.147 0.000 0.881 9 N HN 1.107 nan 8.380 nan 0.000 0.548 10 G N 0.125 108.624 108.800 -0.502 0.000 2.341 10 G HA2 -0.322 3.638 3.960 0.000 0.000 0.292 10 G HA3 -0.322 3.638 3.960 0.000 0.000 0.292 10 G C -0.431 173.938 174.900 -0.884 0.000 1.021 10 G CA 0.967 45.316 45.100 -1.252 0.000 0.905 10 G HN 0.911 nan 8.290 nan 0.000 0.508 11 H N -1.997 116.976 119.070 -0.161 0.000 2.947 11 H HA 0.651 5.207 4.556 0.000 0.000 0.354 11 H C -0.749 174.680 175.328 0.169 0.000 1.085 11 H CA -0.331 55.745 56.048 0.046 0.000 1.253 11 H CB 2.013 31.768 29.762 -0.013 0.000 1.757 11 H HN 0.527 nan 8.280 nan 0.000 0.523 12 V N 4.552 124.653 119.914 0.312 0.000 2.612 12 V HA 0.639 4.759 4.120 0.000 0.000 0.301 12 V C -0.948 175.204 176.094 0.097 0.000 1.059 12 V CA -0.587 61.824 62.300 0.184 0.000 0.886 12 V CB 1.414 33.335 31.823 0.162 0.000 1.007 12 V HN 0.590 nan 8.190 nan 0.000 0.426 13 V N 5.043 124.988 119.914 0.052 0.000 3.103 13 V HA 0.759 4.879 4.120 0.000 0.000 0.318 13 V C -0.556 175.539 176.094 0.000 0.000 1.114 13 V CA -0.844 61.464 62.300 0.012 0.000 1.020 13 V CB 2.204 34.017 31.823 -0.015 0.000 1.085 13 V HN 0.771 nan 8.190 nan 0.000 0.446 14 I N 1.581 122.143 120.570 -0.014 0.000 2.534 14 I HA 0.773 4.943 4.170 0.000 0.000 0.288 14 I C -0.306 175.787 176.117 -0.040 0.000 1.077 14 I CA -0.690 60.598 61.300 -0.019 0.000 1.051 14 I CB 1.898 39.894 38.000 -0.007 0.000 1.234 14 I HN 1.018 nan 8.210 nan 0.000 0.425 15 A N 4.401 127.184 122.820 -0.062 0.000 2.374 15 A HA 0.939 5.259 4.320 0.000 0.000 0.305 15 A C -0.470 177.058 177.584 -0.093 0.000 1.053 15 A CA -0.485 51.490 52.037 -0.103 0.000 0.726 15 A CB 1.847 20.738 19.000 -0.181 0.000 1.229 15 A HN 0.829 nan 8.150 nan 0.000 0.431 16 G N 0.894 109.655 108.800 -0.065 0.000 2.680 16 G HA2 0.642 4.602 3.960 0.000 0.000 0.290 16 G HA3 0.642 4.602 3.960 0.000 0.000 0.290 16 G C -1.071 173.860 174.900 0.053 0.000 1.355 16 G CA -0.339 44.744 45.100 -0.027 0.000 0.903 16 G HN 0.826 nan 8.290 nan 0.000 0.474 17 D N -1.382 119.073 120.400 0.091 0.000 2.539 17 D HA 0.498 5.138 4.640 0.000 0.000 0.276 17 D C 0.757 177.206 176.300 0.248 0.000 1.206 17 D CA -0.150 53.967 54.000 0.195 0.000 1.081 17 D CB 1.618 42.494 40.800 0.127 0.000 1.142 17 D HN 0.630 nan 8.370 nan 0.000 0.595 18 G N -1.221 107.780 108.800 0.335 0.000 3.596 18 G HA2 0.033 3.993 3.960 0.000 0.000 0.274 18 G HA3 0.033 3.993 3.960 0.000 0.000 0.274 18 G C 0.289 175.233 174.900 0.074 0.000 1.007 18 G CA -0.280 44.981 45.100 0.269 0.000 0.825 18 G HN 0.492 nan 8.290 nan 0.000 0.508 19 Q N 1.038 120.884 119.800 0.077 0.000 2.304 19 Q HA 0.603 4.943 4.340 0.000 0.000 0.260 19 Q C -0.469 175.561 176.000 0.050 0.000 0.965 19 Q CA -0.339 55.495 55.803 0.052 0.000 0.898 19 Q CB 1.084 29.863 28.738 0.067 0.000 1.196 19 Q HN 0.148 nan 8.270 nan 0.000 0.402 20 A N 3.747 126.591 122.820 0.040 0.000 2.304 20 A HA 0.622 4.942 4.320 0.000 0.000 0.314 20 A C -0.814 176.806 177.584 0.061 0.000 1.187 20 A CA -0.523 51.541 52.037 0.044 0.000 0.810 20 A CB 1.589 20.607 19.000 0.031 0.000 1.183 20 A HN 0.740 nan 8.150 nan 0.000 0.487 21 T N 1.610 116.214 114.554 0.083 0.000 2.932 21 T HA 0.710 5.060 4.350 0.000 0.000 0.289 21 T C -0.950 173.798 174.700 0.080 0.000 1.039 21 T CA -0.382 61.785 62.100 0.111 0.000 1.024 21 T CB 1.476 70.486 68.868 0.237 0.000 1.090 21 T HN 0.785 nan 8.240 nan 0.000 0.496 22 L N 1.347 122.617 121.223 0.080 0.000 2.580 22 L HA 0.575 4.915 4.340 0.000 0.000 0.266 22 L C 0.527 177.437 176.870 0.066 0.000 0.955 22 L CA 0.505 55.379 54.840 0.056 0.000 0.886 22 L CB 0.596 42.678 42.059 0.039 0.000 1.263 22 L HN 0.928 nan 8.230 nan 0.000 0.406 23 G N 4.022 112.862 108.800 0.067 0.000 2.574 23 G HA2 -0.357 3.603 3.960 0.000 0.000 0.301 23 G HA3 -0.357 3.603 3.960 0.000 0.000 0.301 23 G C 0.389 175.355 174.900 0.111 0.000 1.166 23 G CA 0.547 45.691 45.100 0.072 0.000 0.971 23 G HN 0.704 nan 8.290 nan 0.000 0.542 24 N N 1.980 120.727 118.700 0.079 0.000 2.282 24 N HA 0.300 5.040 4.740 0.000 0.000 0.240 24 N C 0.399 175.935 175.510 0.042 0.000 1.182 24 N CA 1.060 54.151 53.050 0.068 0.000 0.874 24 N CB 1.035 39.547 38.487 0.042 0.000 1.126 24 N HN 1.066 nan 8.380 nan 0.000 0.516 25 T N -3.074 111.510 114.554 0.051 0.000 2.901 25 T HA 0.527 4.877 4.350 0.000 0.000 0.293 25 T C -0.294 174.430 174.700 0.041 0.000 1.084 25 T CA -0.642 61.478 62.100 0.033 0.000 1.008 25 T CB 2.004 70.887 68.868 0.024 0.000 1.170 25 T HN -0.237 nan 8.240 nan 0.000 0.509 26 V N 3.711 123.641 119.914 0.027 0.000 2.385 26 V HA 0.250 4.370 4.120 0.000 0.000 0.269 26 V C 1.517 177.622 176.094 0.019 0.000 1.043 26 V CA -0.564 61.752 62.300 0.028 0.000 0.906 26 V CB 0.756 32.589 31.823 0.017 0.000 0.995 26 V HN 1.039 nan 8.190 nan 0.000 0.467 27 M N 3.881 123.494 119.600 0.023 0.000 2.248 27 M HA 0.161 4.641 4.480 0.000 0.000 0.265 27 M C 0.814 177.114 176.300 0.000 0.000 1.079 27 M CA 1.620 56.928 55.300 0.014 0.000 1.150 27 M CB 0.283 32.895 32.600 0.021 0.000 1.366 27 M HN 0.576 nan 8.290 nan 0.000 0.433 28 K N -1.388 119.009 120.400 -0.005 0.000 2.502 28 K HA 0.418 4.738 4.320 0.000 0.000 0.257 28 K C -0.031 176.540 176.600 -0.048 0.000 0.938 28 K CA -0.159 56.108 56.287 -0.032 0.000 0.819 28 K CB 1.847 34.329 32.500 -0.030 0.000 1.333 28 K HN 0.051 nan 8.250 nan 0.000 0.434 29 G N 1.409 110.150 108.800 -0.098 0.000 2.944 29 G HA2 -0.011 3.949 3.960 0.000 0.000 0.220 29 G HA3 -0.011 3.949 3.960 0.000 0.000 0.220 29 G C 0.139 174.859 174.900 -0.300 0.000 1.100 29 G CA -0.164 44.866 45.100 -0.116 0.000 0.780 29 G HN 0.780 nan 8.290 nan 0.000 0.539 30 N N 0.303 118.731 118.700 -0.455 0.000 2.401 30 N HA 0.233 4.973 4.740 0.000 0.000 0.264 30 N C -0.330 174.846 175.510 -0.555 0.000 1.238 30 N CA -0.429 52.001 53.050 -1.034 0.000 0.889 30 N CB 1.144 39.016 38.487 -1.025 0.000 1.196 30 N HN -0.102 nan 8.380 nan 0.000 0.511 31 V N 1.256 121.061 119.914 -0.181 0.000 2.788 31 V HA -0.078 4.042 4.120 0.000 0.000 0.307 31 V C 0.766 176.966 176.094 0.177 0.000 1.069 31 V CA 0.097 62.411 62.300 0.023 0.000 1.173 31 V CB 0.568 32.427 31.823 0.059 0.000 0.925 31 V HN 0.396 nan 8.190 nan 0.000 0.492 32 K N 4.452 124.994 120.400 0.238 0.000 2.250 32 K HA 0.231 4.551 4.320 0.000 0.000 0.285 32 K C 0.775 177.570 176.600 0.325 0.000 1.097 32 K CA -0.323 56.151 56.287 0.311 0.000 0.913 32 K CB 0.257 32.928 32.500 0.285 0.000 1.179 32 K HN 0.579 nan 8.250 nan 0.000 0.462 33 K N 2.043 122.548 120.400 0.174 0.000 2.367 33 K HA 0.101 4.421 4.320 0.000 0.000 0.194 33 K C -0.274 176.384 176.600 0.098 0.000 1.027 33 K CA 0.123 56.359 56.287 -0.085 0.000 1.075 33 K CB 0.843 33.206 32.500 -0.229 0.000 0.845 33 K HN 0.266 nan 8.250 nan 0.000 0.529 34 V N 3.328 123.345 119.914 0.171 0.000 2.483 34 V HA 0.324 4.444 4.120 0.000 0.000 0.297 34 V C -0.164 175.991 176.094 0.101 0.000 1.027 34 V CA -0.983 61.392 62.300 0.124 0.000 0.855 34 V CB 1.571 33.421 31.823 0.045 0.000 0.995 34 V HN 0.264 nan 8.190 nan 0.000 0.424 35 R N 3.838 124.351 120.500 0.021 0.000 3.076 35 R HA 0.855 5.195 4.340 0.000 0.000 0.239 35 R C -0.769 175.460 176.300 -0.118 0.000 1.392 35 R CA -1.224 54.851 56.100 -0.041 0.000 1.044 35 R CB 1.849 32.111 30.300 -0.063 0.000 1.389 35 R HN 0.454 nan 8.270 nan 0.000 0.498 36 R N -0.309 120.128 120.500 -0.105 0.000 2.873 36 R HA 0.647 4.987 4.340 0.000 0.000 0.264 36 R C -0.645 175.592 176.300 -0.106 0.000 1.026 36 R CA -0.746 55.302 56.100 -0.086 0.000 1.002 36 R CB 1.636 31.918 30.300 -0.031 0.000 1.174 36 R HN 0.394 nan 8.270 nan 0.000 0.488 37 L N -0.054 121.143 121.223 -0.045 0.000 2.503 37 L HA 0.367 4.707 4.340 0.000 0.000 0.248 37 L C -0.785 176.153 176.870 0.114 0.000 1.126 37 L CA -1.162 53.684 54.840 0.009 0.000 0.929 37 L CB 0.614 42.693 42.059 0.033 0.000 1.544 37 L HN 0.592 nan 8.230 nan 0.000 0.404 38 Y N 2.682 122.953 120.300 -0.049 0.000 2.995 38 Y HA -0.320 4.230 4.550 -0.000 0.000 0.201 38 Y C 0.548 176.424 175.900 -0.041 0.000 1.337 38 Y CA 0.857 58.923 58.100 -0.057 0.000 0.814 38 Y CB -1.425 36.988 38.460 -0.079 0.000 1.271 38 Y HN 0.731 nan 8.280 nan 0.000 0.390 39 N N 1.579 120.198 118.700 -0.135 0.000 2.707 39 N HA -0.236 4.504 4.740 0.000 0.000 0.253 39 N C -0.386 175.094 175.510 -0.049 0.000 0.998 39 N CA 1.397 54.368 53.050 -0.131 0.000 0.751 39 N CB -0.784 37.560 38.487 -0.237 0.000 0.920 39 N HN 0.655 nan 8.380 nan 0.000 0.539 40 D N -2.401 117.997 120.400 -0.004 0.000 2.811 40 D HA -0.223 4.417 4.640 0.000 0.000 0.231 40 D C 0.682 177.005 176.300 0.039 0.000 1.157 40 D CA 1.320 55.329 54.000 0.015 0.000 0.716 40 D CB -0.675 40.127 40.800 0.003 0.000 1.077 40 D HN 0.686 nan 8.370 nan 0.000 0.428 41 K N -0.843 119.605 120.400 0.080 0.000 2.334 41 K HA 0.179 4.499 4.320 0.000 0.000 0.195 41 K C 0.690 177.343 176.600 0.088 0.000 1.045 41 K CA 0.336 56.683 56.287 0.100 0.000 1.004 41 K CB 1.230 33.839 32.500 0.181 0.000 0.837 41 K HN 0.008 nan 8.250 nan 0.000 0.510 42 V N 3.478 123.454 119.914 0.102 0.000 2.555 42 V HA 0.380 4.500 4.120 0.000 0.000 0.302 42 V C -0.110 176.005 176.094 0.035 0.000 1.038 42 V CA -1.052 61.292 62.300 0.072 0.000 0.887 42 V CB 1.670 33.556 31.823 0.105 0.000 0.991 42 V HN 0.140 nan 8.190 nan 0.000 0.434 43 I N 1.534 122.114 120.570 0.015 0.000 2.863 43 I HA 1.057 5.227 4.170 0.000 0.000 0.311 43 I C -0.230 175.856 176.117 -0.051 0.000 1.026 43 I CA -0.809 60.477 61.300 -0.024 0.000 1.077 43 I CB 2.164 40.160 38.000 -0.008 0.000 1.262 43 I HN 0.706 nan 8.210 nan 0.000 0.461 44 A N 2.164 124.917 122.820 -0.111 0.000 2.594 44 A HA 0.791 5.111 4.320 0.000 0.000 0.296 44 A C -0.754 176.801 177.584 -0.048 0.000 1.056 44 A CA -0.177 51.782 52.037 -0.130 0.000 0.693 44 A CB 1.155 19.929 19.000 -0.376 0.000 1.278 44 A HN 1.219 nan 8.150 nan 0.000 0.408 45 G N -0.221 108.645 108.800 0.111 0.000 2.519 45 G HA2 0.906 4.866 3.960 0.000 0.000 0.307 45 G HA3 0.906 4.866 3.960 0.000 0.000 0.307 45 G C -1.015 174.123 174.900 0.397 0.000 1.266 45 G CA -0.463 44.750 45.100 0.188 0.000 0.970 45 G HN 1.834 nan 8.290 nan 0.000 0.481 46 F N -0.420 119.674 119.950 0.240 0.000 2.608 46 F HA 0.834 5.361 4.527 0.000 0.000 0.309 46 F C -0.483 175.384 175.800 0.112 0.000 1.103 46 F CA -1.990 56.130 58.000 0.200 0.000 0.954 46 F CB 1.747 40.876 39.000 0.216 0.000 1.267 46 F HN 0.733 nan 8.300 nan 0.000 0.444 47 A N 2.673 125.455 122.820 -0.063 0.000 2.285 47 A HA 0.949 5.269 4.320 0.000 0.000 0.310 47 A C 0.126 177.756 177.584 0.077 0.000 1.266 47 A CA 0.007 51.969 52.037 -0.125 0.000 0.832 47 A CB 0.175 19.142 19.000 -0.055 0.000 1.163 47 A HN 2.354 nan 8.150 nan 0.000 0.499 48 G N 0.734 109.602 108.800 0.113 0.000 2.340 48 G HA2 0.506 4.466 3.960 0.000 0.000 0.282 48 G HA3 0.506 4.466 3.960 0.000 0.000 0.282 48 G C 0.173 175.258 174.900 0.308 0.000 1.312 48 G CA -0.031 45.193 45.100 0.206 0.000 0.942 48 G HN 1.650 nan 8.290 nan 0.000 0.495 49 G N -0.495 108.420 108.800 0.191 0.000 2.224 49 G HA2 0.437 4.397 3.960 0.000 0.000 0.239 49 G HA3 0.437 4.397 3.960 0.000 0.000 0.239 49 G C 1.225 176.222 174.900 0.162 0.000 1.240 49 G CA 1.101 46.289 45.100 0.147 0.000 0.896 49 G HN 1.212 nan 8.290 nan 0.000 0.496 50 T N 2.545 117.199 114.554 0.167 0.000 2.788 50 T HA -0.084 4.266 4.350 0.000 0.000 0.268 50 T C 2.716 177.413 174.700 -0.006 0.000 1.044 50 T CA 1.646 63.814 62.100 0.113 0.000 1.139 50 T CB -0.045 68.911 68.868 0.147 0.000 0.867 50 T HN 0.672 nan 8.240 nan 0.000 0.454 51 A N 1.669 124.493 122.820 0.006 0.000 1.903 51 A HA -0.019 4.301 4.320 0.000 0.000 0.213 51 A C 2.071 179.636 177.584 -0.032 0.000 1.185 51 A CA 1.135 53.173 52.037 0.002 0.000 0.628 51 A CB -0.533 18.457 19.000 -0.016 0.000 0.830 51 A HN 0.275 nan 8.150 nan 0.000 0.446 52 D N 0.638 121.002 120.400 -0.060 0.000 2.126 52 D HA -0.177 4.463 4.640 0.000 0.000 0.190 52 D C 2.253 178.389 176.300 -0.272 0.000 1.001 52 D CA 1.873 55.801 54.000 -0.121 0.000 0.841 52 D CB -0.544 40.221 40.800 -0.058 0.000 0.949 52 D HN 0.393 nan 8.370 nan 0.000 0.446 53 A N 0.465 123.057 122.820 -0.380 0.000 1.859 53 A HA -0.254 4.066 4.320 0.000 0.000 0.218 53 A C 2.230 179.492 177.584 -0.536 0.000 1.209 53 A CA 1.726 53.299 52.037 -0.775 0.000 0.639 53 A CB -1.441 16.715 19.000 -1.406 0.000 0.835 53 A HN 0.279 nan 8.150 nan 0.000 0.450 54 F N 1.272 121.013 119.950 -0.349 0.000 2.214 54 F HA -0.243 4.285 4.527 0.000 0.000 0.302 54 F C 2.442 178.156 175.800 -0.143 0.000 1.063 54 F CA 2.227 60.132 58.000 -0.160 0.000 1.319 54 F CB -0.212 38.725 39.000 -0.106 0.000 1.046 54 F HN 0.273 nan 8.300 nan 0.000 0.505 55 T N -0.118 114.394 114.554 -0.069 0.000 2.976 55 T HA -0.012 4.338 4.350 0.000 0.000 0.257 55 T C 2.092 176.651 174.700 -0.235 0.000 1.051 55 T CA 1.031 63.072 62.100 -0.098 0.000 1.141 55 T CB -0.275 68.531 68.868 -0.102 0.000 0.881 55 T HN 0.179 nan 8.240 nan 0.000 0.461 56 L N -0.053 120.917 121.223 -0.421 0.000 2.005 56 L HA 0.022 4.362 4.340 0.000 0.000 0.207 56 L C 2.326 179.006 176.870 -0.318 0.000 1.072 56 L CA 1.275 55.796 54.840 -0.532 0.000 0.744 56 L CB -0.618 40.912 42.059 -0.882 0.000 0.895 56 L HN 0.152 nan 8.230 nan 0.000 0.433 57 F N 0.519 120.312 119.950 -0.260 0.000 2.202 57 F HA -0.189 4.338 4.527 0.000 0.000 0.301 57 F C 2.543 178.276 175.800 -0.112 0.000 1.082 57 F CA 0.942 58.842 58.000 -0.167 0.000 1.313 57 F CB -0.736 38.117 39.000 -0.245 0.000 1.024 57 F HN 0.145 nan 8.300 nan 0.000 0.495 58 E N -0.084 120.090 120.200 -0.044 0.000 2.017 58 E HA -0.227 4.123 4.350 0.000 0.000 0.193 58 E C 2.235 178.847 176.600 0.020 0.000 0.997 58 E CA 1.211 57.573 56.400 -0.063 0.000 0.804 58 E CB -0.610 29.026 29.700 -0.106 0.000 0.757 58 E HN 0.213 nan 8.360 nan 0.000 0.448 59 L N 0.967 122.189 121.223 -0.001 0.000 2.089 59 L HA -0.222 4.118 4.340 0.000 0.000 0.213 59 L C 2.083 179.010 176.870 0.096 0.000 1.079 59 L CA 1.618 56.469 54.840 0.019 0.000 0.758 59 L CB -0.707 41.331 42.059 -0.036 0.000 0.891 59 L HN 0.089 nan 8.230 nan 0.000 0.433 60 F N 0.880 120.807 119.950 -0.039 0.000 2.026 60 F HA -0.228 4.299 4.527 -0.000 0.000 0.296 60 F C 2.440 178.242 175.800 0.003 0.000 1.133 60 F CA 2.199 60.193 58.000 -0.011 0.000 1.188 60 F CB -0.718 38.313 39.000 0.052 0.000 0.968 60 F HN 0.250 nan 8.300 nan 0.000 0.476 61 E N -0.178 120.062 120.200 0.066 0.000 2.108 61 E HA -0.355 3.995 4.350 0.000 0.000 0.203 61 E C 2.389 178.999 176.600 0.016 0.000 1.022 61 E CA 1.751 58.165 56.400 0.024 0.000 0.823 61 E CB -0.410 29.349 29.700 0.098 0.000 0.744 61 E HN 0.380 nan 8.360 nan 0.000 0.456 62 R N 0.945 121.459 120.500 0.024 0.000 2.096 62 R HA -0.176 4.164 4.340 0.000 0.000 0.240 62 R C 2.081 178.388 176.300 0.013 0.000 1.139 62 R CA 1.506 57.624 56.100 0.029 0.000 0.952 62 R CB 0.109 30.426 30.300 0.028 0.000 0.854 62 R HN -0.057 nan 8.270 nan 0.000 0.436 63 K N 0.585 120.964 120.400 -0.035 0.000 2.148 63 K HA -0.105 4.215 4.320 0.000 0.000 0.204 63 K C 2.080 178.615 176.600 -0.109 0.000 1.050 63 K CA 0.898 57.153 56.287 -0.053 0.000 0.942 63 K CB -0.219 32.222 32.500 -0.098 0.000 0.724 63 K HN 0.341 nan 8.250 nan 0.000 0.446 64 L N 1.193 122.242 121.223 -0.290 0.000 2.141 64 L HA -0.143 4.197 4.340 0.000 0.000 0.209 64 L C 2.137 178.971 176.870 -0.060 0.000 1.094 64 L CA 1.025 55.612 54.840 -0.422 0.000 0.763 64 L CB -0.252 41.230 42.059 -0.961 0.000 0.908 64 L HN 0.172 nan 8.230 nan 0.000 0.437 65 E N -0.178 120.099 120.200 0.130 0.000 2.204 65 E HA -0.178 4.172 4.350 0.000 0.000 0.194 65 E C 2.021 178.682 176.600 0.102 0.000 0.989 65 E CA 1.103 57.611 56.400 0.182 0.000 0.824 65 E CB -0.082 29.691 29.700 0.121 0.000 0.756 65 E HN 0.567 nan 8.360 nan 0.000 0.477 66 M N -0.213 119.454 119.600 0.112 0.000 2.561 66 M HA -0.012 4.468 4.480 0.000 0.000 0.238 66 M C 0.147 176.407 176.300 -0.066 0.000 1.131 66 M CA 0.695 56.037 55.300 0.069 0.000 1.046 66 M CB 0.117 32.803 32.600 0.142 0.000 1.532 66 M HN 0.026 nan 8.290 nan 0.000 0.497 67 H N -1.050 117.992 119.070 -0.048 0.000 2.885 67 H HA 0.232 4.788 4.556 0.000 0.000 0.237 67 H C -0.596 174.725 175.328 -0.010 0.000 1.229 67 H CA -0.575 55.446 56.048 -0.044 0.000 0.947 67 H CB 0.040 29.750 29.762 -0.087 0.000 2.223 67 H HN 0.137 nan 8.280 nan 0.000 0.628 68 Q N 0.938 120.796 119.800 0.096 0.000 2.413 68 Q HA -0.273 4.067 4.340 0.000 0.000 0.364 68 Q C 1.113 177.156 176.000 0.072 0.000 1.359 68 Q CA 0.981 56.851 55.803 0.112 0.000 1.097 68 Q CB -1.237 27.553 28.738 0.086 0.000 1.286 68 Q HN 1.000 nan 8.270 nan 0.000 0.358 69 G N 0.145 108.882 108.800 -0.105 0.000 2.184 69 G HA2 -0.369 3.591 3.960 0.000 0.000 0.264 69 G HA3 -0.369 3.591 3.960 0.000 0.000 0.264 69 G C -0.004 174.798 174.900 -0.164 0.000 0.975 69 G CA 0.361 45.301 45.100 -0.266 0.000 0.642 69 G HN 0.717 nan 8.290 nan 0.000 0.536 70 H N 2.295 121.283 119.070 -0.137 0.000 3.513 70 H HA 0.210 4.766 4.556 0.000 0.000 0.253 70 H C 1.843 177.089 175.328 -0.137 0.000 1.514 70 H CA 0.385 56.382 56.048 -0.085 0.000 1.565 70 H CB -0.273 29.485 29.762 -0.006 0.000 1.776 70 H HN 0.248 nan 8.280 nan 0.000 0.562 71 L N 4.811 126.015 121.223 -0.032 0.000 2.013 71 L HA -0.338 4.002 4.340 0.000 0.000 0.239 71 L C 2.154 179.102 176.870 0.130 0.000 1.100 71 L CA 2.349 57.191 54.840 0.004 0.000 0.826 71 L CB -1.030 41.031 42.059 0.004 0.000 0.921 71 L HN 0.458 nan 8.230 nan 0.000 0.445 72 V N -0.014 120.011 119.914 0.186 0.000 2.236 72 V HA -0.384 3.736 4.120 0.000 0.000 0.255 72 V C 2.705 178.853 176.094 0.090 0.000 1.068 72 V CA 2.463 64.868 62.300 0.175 0.000 1.044 72 V CB -1.097 30.851 31.823 0.208 0.000 0.653 72 V HN 0.440 nan 8.190 nan 0.000 0.448 73 K N 0.335 120.746 120.400 0.018 0.000 2.020 73 K HA -0.178 4.142 4.320 0.000 0.000 0.212 73 K C 2.400 178.790 176.600 -0.350 0.000 1.050 73 K CA 1.985 58.114 56.287 -0.264 0.000 0.929 73 K CB -0.968 31.239 32.500 -0.489 0.000 0.714 73 K HN 0.545 nan 8.250 nan 0.000 0.443 74 A N 1.122 123.725 122.820 -0.363 0.000 1.883 74 A HA -0.156 4.164 4.320 0.000 0.000 0.217 74 A C 2.397 179.986 177.584 0.009 0.000 1.186 74 A CA 2.448 54.268 52.037 -0.362 0.000 0.624 74 A CB -0.738 17.975 19.000 -0.478 0.000 0.822 74 A HN 0.366 nan 8.150 nan 0.000 0.444 75 A N -0.569 122.387 122.820 0.226 0.000 1.917 75 A HA -0.063 4.257 4.320 0.000 0.000 0.219 75 A C 2.203 179.872 177.584 0.141 0.000 1.182 75 A CA 2.061 54.297 52.037 0.332 0.000 0.633 75 A CB -0.936 18.212 19.000 0.246 0.000 0.819 75 A HN 0.514 nan 8.150 nan 0.000 0.448 76 V N -0.214 119.730 119.914 0.050 0.000 2.453 76 V HA -0.147 3.973 4.120 0.000 0.000 0.247 76 V C 2.470 178.577 176.094 0.021 0.000 1.048 76 V CA 1.762 64.077 62.300 0.024 0.000 1.049 76 V CB -0.703 31.113 31.823 -0.011 0.000 0.672 76 V HN 0.460 nan 8.190 nan 0.000 0.457 77 E N 0.215 120.399 120.200 -0.026 0.000 2.051 77 E HA -0.196 4.154 4.350 0.000 0.000 0.192 77 E C 2.141 178.777 176.600 0.059 0.000 0.991 77 E CA 1.132 57.523 56.400 -0.014 0.000 0.799 77 E CB -0.445 29.192 29.700 -0.104 0.000 0.748 77 E HN 0.438 nan 8.360 nan 0.000 0.449 78 L N 1.081 122.367 121.223 0.106 0.000 1.989 78 L HA -0.132 4.208 4.340 0.000 0.000 0.211 78 L C 2.208 179.203 176.870 0.208 0.000 1.071 78 L CA 2.362 57.292 54.840 0.150 0.000 0.749 78 L CB -0.967 41.221 42.059 0.214 0.000 0.890 78 L HN 0.062 nan 8.230 nan 0.000 0.431 79 A N -1.126 121.820 122.820 0.210 0.000 2.070 79 A HA -0.244 4.076 4.320 0.000 0.000 0.220 79 A C 2.421 180.096 177.584 0.152 0.000 1.159 79 A CA 1.873 54.043 52.037 0.222 0.000 0.656 79 A CB -0.574 18.493 19.000 0.111 0.000 0.800 79 A HN 0.541 nan 8.150 nan 0.000 0.453 80 K N -0.444 120.023 120.400 0.112 0.000 2.007 80 K HA -0.138 4.182 4.320 0.000 0.000 0.206 80 K C 1.393 178.052 176.600 0.099 0.000 1.047 80 K CA 1.442 57.775 56.287 0.077 0.000 0.937 80 K CB -0.155 32.376 32.500 0.051 0.000 0.718 80 K HN 0.350 nan 8.250 nan 0.000 0.438 81 D N 0.008 120.475 120.400 0.113 0.000 2.097 81 D HA -0.202 4.438 4.640 0.000 0.000 0.195 81 D C 1.600 178.007 176.300 0.177 0.000 0.989 81 D CA 0.715 54.780 54.000 0.109 0.000 0.827 81 D CB -0.334 40.511 40.800 0.077 0.000 0.966 81 D HN 0.353 nan 8.370 nan 0.000 0.456 82 W N 2.961 124.255 121.300 -0.011 0.000 2.290 82 W HA -0.248 4.412 4.660 -0.000 0.000 0.311 82 W C 2.198 178.705 176.519 -0.019 0.000 1.238 82 W CA 2.024 59.356 57.345 -0.021 0.000 1.255 82 W CB -0.343 29.097 29.460 -0.033 0.000 1.145 82 W HN 0.105 nan 8.180 nan 0.000 0.506 83 R N -1.708 118.890 120.500 0.163 0.000 2.300 83 R HA 0.122 4.462 4.340 0.000 0.000 0.199 83 R C 1.633 177.960 176.300 0.045 0.000 0.920 83 R CA 1.478 57.592 56.100 0.023 0.000 1.046 83 R CB -0.608 29.657 30.300 -0.058 0.000 0.984 83 R HN -0.062 nan 8.270 nan 0.000 0.493 84 T N 0.295 114.894 114.554 0.075 0.000 2.990 84 T HA -0.049 4.301 4.350 0.000 0.000 0.237 84 T C 0.348 175.082 174.700 0.057 0.000 1.009 84 T CA 0.237 62.369 62.100 0.053 0.000 1.195 84 T CB -0.253 68.643 68.868 0.047 0.000 0.885 84 T HN 0.231 nan 8.240 nan 0.000 0.424 85 D N 1.633 122.075 120.400 0.069 0.000 2.581 85 D HA -0.046 4.594 4.640 0.000 0.000 0.238 85 D C 0.920 177.254 176.300 0.058 0.000 1.145 85 D CA 0.146 54.180 54.000 0.057 0.000 0.866 85 D CB 0.622 41.454 40.800 0.054 0.000 1.151 85 D HN 0.154 nan 8.370 nan 0.000 0.500 86 R N 3.101 123.625 120.500 0.040 0.000 2.159 86 R HA -0.161 4.179 4.340 0.000 0.000 0.237 86 R C 2.085 178.408 176.300 0.038 0.000 1.131 86 R CA 1.580 57.701 56.100 0.035 0.000 0.982 86 R CB 0.044 30.359 30.300 0.024 0.000 0.868 86 R HN 0.579 nan 8.270 nan 0.000 0.453 87 M N -0.706 118.915 119.600 0.035 0.000 2.191 87 M HA -0.044 4.436 4.480 0.000 0.000 0.262 87 M C 1.614 177.940 176.300 0.043 0.000 1.083 87 M CA 1.091 56.408 55.300 0.029 0.000 1.154 87 M CB -0.129 32.480 32.600 0.015 0.000 1.344 87 M HN 0.004 nan 8.290 nan 0.000 0.431 88 L N 0.395 121.649 121.223 0.052 0.000 2.127 88 L HA -0.155 4.185 4.340 0.000 0.000 0.211 88 L C 2.373 179.380 176.870 0.227 0.000 1.089 88 L CA 1.718 56.606 54.840 0.079 0.000 0.757 88 L CB -0.905 41.194 42.059 0.068 0.000 0.899 88 L HN 0.207 nan 8.230 nan 0.000 0.434 89 R N -0.219 120.389 120.500 0.180 0.000 2.127 89 R HA -0.187 4.153 4.340 0.000 0.000 0.238 89 R C 2.070 178.454 176.300 0.140 0.000 1.134 89 R CA 1.327 57.523 56.100 0.162 0.000 0.975 89 R CB -0.295 30.053 30.300 0.079 0.000 0.865 89 R HN 0.373 nan 8.270 nan 0.000 0.447 90 K N 0.247 120.713 120.400 0.110 0.000 2.296 90 K HA 0.030 4.350 4.320 0.000 0.000 0.200 90 K C 0.423 177.089 176.600 0.111 0.000 1.048 90 K CA 0.273 56.610 56.287 0.084 0.000 0.966 90 K CB 0.057 32.588 32.500 0.051 0.000 0.754 90 K HN 0.058 nan 8.250 nan 0.000 0.466 91 L N 2.025 123.343 121.223 0.158 0.000 2.456 91 L HA -0.001 4.339 4.340 0.000 0.000 0.272 91 L C -0.109 176.946 176.870 0.307 0.000 1.189 91 L CA 0.536 55.474 54.840 0.164 0.000 0.846 91 L CB 0.466 42.559 42.059 0.058 0.000 1.111 91 L HN 0.127 nan 8.230 nan 0.000 0.475 92 E N 2.435 122.770 120.200 0.225 0.000 2.246 92 E HA 0.765 5.115 4.350 0.000 0.000 0.266 92 E C -0.930 175.818 176.600 0.247 0.000 0.880 92 E CA -0.532 56.010 56.400 0.237 0.000 0.762 92 E CB 2.241 32.009 29.700 0.114 0.000 1.180 92 E HN 0.681 nan 8.360 nan 0.000 0.416 93 A N 2.771 125.800 122.820 0.349 0.000 2.573 93 A HA 0.728 5.048 4.320 0.000 0.000 0.310 93 A C -1.919 175.834 177.584 0.280 0.000 1.142 93 A CA -0.717 51.493 52.037 0.289 0.000 0.620 93 A CB 1.090 20.221 19.000 0.217 0.000 1.382 93 A HN 0.445 nan 8.150 nan 0.000 0.545 94 L N 0.685 122.049 121.223 0.236 0.000 2.595 94 L HA 0.343 4.683 4.340 0.000 0.000 0.259 94 L C -1.758 175.217 176.870 0.175 0.000 1.033 94 L CA -0.317 54.624 54.840 0.168 0.000 0.901 94 L CB 1.344 43.447 42.059 0.074 0.000 1.151 94 L HN 0.574 nan 8.230 nan 0.000 0.453 95 L N 2.730 124.068 121.223 0.192 0.000 2.350 95 L HA 0.706 5.046 4.340 0.000 0.000 0.275 95 L C 0.493 177.436 176.870 0.123 0.000 1.099 95 L CA 0.088 55.031 54.840 0.172 0.000 0.808 95 L CB 1.392 43.495 42.059 0.075 0.000 1.149 95 L HN 0.522 nan 8.230 nan 0.000 0.442 96 A N 3.243 126.147 122.820 0.141 0.000 2.311 96 A HA 0.780 5.100 4.320 0.000 0.000 0.306 96 A C -1.088 176.533 177.584 0.062 0.000 1.189 96 A CA -0.582 51.499 52.037 0.072 0.000 0.791 96 A CB 1.502 20.537 19.000 0.059 0.000 1.172 96 A HN 0.480 nan 8.150 nan 0.000 0.481 97 V N 1.636 121.558 119.914 0.012 0.000 2.841 97 V HA 0.930 5.050 4.120 0.000 0.000 0.310 97 V C -0.402 175.708 176.094 0.026 0.000 1.090 97 V CA 0.424 62.720 62.300 -0.007 0.000 0.930 97 V CB 1.922 33.666 31.823 -0.132 0.000 1.014 97 V HN 1.954 nan 8.190 nan 0.000 0.425 98 A N 4.658 127.501 122.820 0.038 0.000 2.608 98 A HA 0.875 5.195 4.320 0.000 0.000 0.292 98 A C -1.535 176.055 177.584 0.010 0.000 1.066 98 A CA -0.139 51.913 52.037 0.025 0.000 0.676 98 A CB 1.946 20.951 19.000 0.009 0.000 1.277 98 A HN 0.991 nan 8.150 nan 0.000 0.413 99 D N -0.598 119.781 120.400 -0.034 0.000 2.664 99 D HA 0.224 4.864 4.640 0.000 0.000 0.292 99 D C 0.443 176.611 176.300 -0.220 0.000 1.214 99 D CA 0.151 54.101 54.000 -0.084 0.000 0.932 99 D CB 0.300 41.059 40.800 -0.068 0.000 1.420 99 D HN 0.617 nan 8.370 nan 0.000 0.471 100 E N 0.100 120.077 120.200 -0.371 0.000 2.147 100 E HA -0.232 4.118 4.350 0.000 0.000 0.199 100 E C 1.326 177.575 176.600 -0.586 0.000 1.005 100 E CA 1.830 57.698 56.400 -0.886 0.000 0.810 100 E CB -0.634 28.592 29.700 -0.790 0.000 0.736 100 E HN 0.420 nan 8.360 nan 0.000 0.460 101 T N 0.763 115.135 114.554 -0.303 0.000 2.496 101 T HA 0.043 4.393 4.350 0.000 0.000 0.254 101 T C 0.785 175.395 174.700 -0.150 0.000 1.161 101 T CA 1.515 63.498 62.100 -0.195 0.000 1.231 101 T CB -0.227 68.546 68.868 -0.158 0.000 0.866 101 T HN 0.472 nan 8.240 nan 0.000 0.396 102 A N -0.202 122.555 122.820 -0.106 0.000 2.569 102 A HA 0.699 5.019 4.320 0.000 0.000 0.290 102 A C -0.862 176.704 177.584 -0.029 0.000 1.136 102 A CA -0.704 51.299 52.037 -0.055 0.000 0.710 102 A CB 1.591 20.574 19.000 -0.029 0.000 1.303 102 A HN 0.311 nan 8.150 nan 0.000 0.413 103 S N -0.610 115.085 115.700 -0.008 0.000 2.578 103 S HA 0.827 5.297 4.470 0.000 0.000 0.301 103 S C -0.883 173.725 174.600 0.013 0.000 1.091 103 S CA -0.432 57.772 58.200 0.006 0.000 1.032 103 S CB 1.149 64.354 63.200 0.009 0.000 1.064 103 S HN 1.493 nan 8.310 nan 0.000 0.508 104 L N -0.793 120.440 121.223 0.017 0.000 2.947 104 L HA 0.672 5.012 4.340 0.000 0.000 0.267 104 L C -1.525 175.352 176.870 0.012 0.000 1.004 104 L CA -0.789 54.061 54.840 0.016 0.000 0.937 104 L CB 0.437 42.511 42.059 0.025 0.000 1.496 104 L HN 0.573 nan 8.230 nan 0.000 0.409 105 I N 1.399 121.975 120.570 0.010 0.000 2.525 105 I HA 0.632 4.802 4.170 0.000 0.000 0.301 105 I C -0.792 175.334 176.117 0.015 0.000 0.992 105 I CA -0.602 60.705 61.300 0.012 0.000 1.162 105 I CB 1.955 39.956 38.000 0.002 0.000 1.332 105 I HN 0.484 nan 8.210 nan 0.000 0.458 106 I N 3.951 124.546 120.570 0.041 0.000 2.447 106 I HA 0.301 4.471 4.170 0.000 0.000 0.287 106 I C -0.169 175.989 176.117 0.068 0.000 1.023 106 I CA -0.414 60.934 61.300 0.078 0.000 1.083 106 I CB 2.182 40.269 38.000 0.144 0.000 1.245 106 I HN 0.544 nan 8.210 nan 0.000 0.434 107 T N 1.176 115.651 114.554 -0.131 0.000 2.856 107 T HA 0.396 4.746 4.350 0.000 0.000 0.283 107 T C 1.231 175.374 174.700 -0.927 0.000 1.008 107 T CA -0.382 61.496 62.100 -0.369 0.000 0.997 107 T CB 1.849 70.571 68.868 -0.243 0.000 0.992 107 T HN 0.733 nan 8.240 nan 0.000 0.454 108 G N 1.945 109.820 108.800 -1.541 0.000 2.549 108 G HA2 -0.249 3.711 3.960 0.000 0.000 0.222 108 G HA3 -0.249 3.711 3.960 0.000 0.000 0.222 108 G C 1.154 175.448 174.900 -1.009 0.000 1.100 108 G CA 0.772 44.607 45.100 -2.108 0.000 0.739 108 G HN 0.902 nan 8.290 nan 0.000 0.577 109 N N -0.016 118.332 118.700 -0.586 0.000 2.459 109 N HA 0.128 4.868 4.740 0.000 0.000 0.181 109 N C 1.662 177.015 175.510 -0.261 0.000 1.046 109 N CA 0.412 53.264 53.050 -0.330 0.000 0.904 109 N CB 0.025 38.378 38.487 -0.224 0.000 0.964 109 N HN 0.428 nan 8.380 nan 0.000 0.444 110 G N 0.743 109.362 108.800 -0.300 0.000 2.168 110 G HA2 -0.175 3.785 3.960 0.000 0.000 0.197 110 G HA3 -0.175 3.785 3.960 0.000 0.000 0.197 110 G C -0.764 174.085 174.900 -0.085 0.000 0.997 110 G CA -0.475 44.540 45.100 -0.143 0.000 0.658 110 G HN 0.191 nan 8.290 nan 0.000 0.513 111 D N 0.286 120.616 120.400 -0.116 0.000 2.256 111 D HA 0.545 5.185 4.640 0.000 0.000 0.250 111 D C 0.279 176.557 176.300 -0.036 0.000 1.093 111 D CA 0.029 53.987 54.000 -0.069 0.000 0.882 111 D CB 1.916 42.668 40.800 -0.080 0.000 1.185 111 D HN 0.151 nan 8.370 nan 0.000 0.437 112 V N 2.816 122.723 119.914 -0.011 0.000 2.409 112 V HA 0.415 4.535 4.120 0.000 0.000 0.291 112 V C -0.034 176.060 176.094 0.001 0.000 1.020 112 V CA -0.741 61.565 62.300 0.009 0.000 0.848 112 V CB 1.805 33.645 31.823 0.028 0.000 0.990 112 V HN 0.240 nan 8.190 nan 0.000 0.430 113 V N 4.496 124.410 119.914 -0.000 0.000 2.604 113 V HA 0.504 4.624 4.120 0.000 0.000 0.305 113 V C -0.413 175.683 176.094 0.002 0.000 1.043 113 V CA -0.627 61.671 62.300 -0.004 0.000 0.888 113 V CB 1.907 33.722 31.823 -0.015 0.000 0.995 113 V HN 0.937 nan 8.190 nan 0.000 0.429 114 Q N 5.768 125.570 119.800 0.003 0.000 2.456 114 Q HA 0.440 4.780 4.340 0.000 0.000 0.252 114 Q C -2.410 173.591 176.000 0.002 0.000 1.042 114 Q CA -1.564 54.243 55.803 0.006 0.000 0.766 114 Q CB 1.699 30.442 28.738 0.009 0.000 1.196 114 Q HN 0.636 nan 8.270 nan 0.000 0.504 115 P HA 0.019 nan 4.420 nan 0.000 0.271 115 P C 0.138 177.438 177.300 0.001 0.000 1.218 115 P CA 0.037 63.135 63.100 -0.002 0.000 0.780 115 P CB 1.252 32.949 31.700 -0.005 0.000 0.901 116 E N 1.504 121.704 120.200 0.000 0.000 2.257 116 E HA -0.251 4.099 4.350 0.000 0.000 0.229 116 E C 0.485 177.089 176.600 0.007 0.000 1.089 116 E CA 2.041 58.443 56.400 0.003 0.000 0.947 116 E CB -0.196 29.506 29.700 0.002 0.000 0.808 116 E HN 0.523 nan 8.360 nan 0.000 0.471 117 N N 0.036 118.741 118.700 0.008 0.000 2.622 117 N HA 0.065 4.805 4.740 0.000 0.000 0.304 117 N C -1.134 174.386 175.510 0.017 0.000 1.844 117 N CA 0.200 53.258 53.050 0.013 0.000 0.886 117 N CB 1.233 39.728 38.487 0.014 0.000 1.366 117 N HN -0.002 nan 8.380 nan 0.000 0.491 118 D N 0.442 120.850 120.400 0.014 0.000 2.983 118 D HA -0.186 4.454 4.640 0.000 0.000 0.225 118 D C -0.312 175.997 176.300 0.014 0.000 1.174 118 D CA 0.640 54.649 54.000 0.015 0.000 0.831 118 D CB -0.989 39.825 40.800 0.023 0.000 1.104 118 D HN 0.336 nan 8.370 nan 0.000 0.421 119 L N 0.821 122.050 121.223 0.009 0.000 2.260 119 L HA 0.490 4.830 4.340 0.000 0.000 0.289 119 L C -0.307 176.562 176.870 -0.002 0.000 1.057 119 L CA -0.295 54.548 54.840 0.005 0.000 0.811 119 L CB 0.618 42.680 42.059 0.004 0.000 1.184 119 L HN 0.061 nan 8.230 nan 0.000 0.429 120 I N 4.905 125.472 120.570 -0.004 0.000 2.530 120 I HA 0.753 4.923 4.170 0.000 0.000 0.297 120 I C -0.226 175.881 176.117 -0.017 0.000 1.011 120 I CA -0.819 60.475 61.300 -0.009 0.000 1.107 120 I CB 1.980 39.978 38.000 -0.003 0.000 1.285 120 I HN 0.736 nan 8.210 nan 0.000 0.436 121 A N 7.485 130.289 122.820 -0.027 0.000 2.768 121 A HA 0.626 4.946 4.320 0.000 0.000 0.298 121 A C -0.662 176.892 177.584 -0.050 0.000 1.159 121 A CA -0.405 51.609 52.037 -0.039 0.000 0.783 121 A CB 0.338 19.312 19.000 -0.045 0.000 1.333 121 A HN 0.714 nan 8.150 nan 0.000 0.412 122 I N -0.627 119.917 120.570 -0.042 0.000 2.822 122 I HA 0.992 5.162 4.170 0.000 0.000 0.312 122 I C 0.458 176.544 176.117 -0.052 0.000 1.011 122 I CA -0.401 60.872 61.300 -0.045 0.000 1.105 122 I CB 2.089 40.074 38.000 -0.024 0.000 1.291 122 I HN 1.434 nan 8.210 nan 0.000 0.474 123 G N 2.449 111.215 108.800 -0.056 0.000 2.629 123 G HA2 -0.149 3.811 3.960 0.000 0.000 0.686 123 G HA3 -0.149 3.811 3.960 0.000 0.000 0.686 123 G C 0.294 175.154 174.900 -0.065 0.000 1.232 123 G CA -0.124 44.944 45.100 -0.053 0.000 0.803 123 G HN 1.380 nan 8.290 nan 0.000 0.638 124 S N -0.595 115.081 115.700 -0.041 0.000 2.407 124 S HA -0.027 4.443 4.470 0.000 0.000 0.235 124 S C 2.363 176.940 174.600 -0.038 0.000 1.036 124 S CA 2.239 60.428 58.200 -0.018 0.000 1.013 124 S CB -0.315 62.917 63.200 0.054 0.000 0.820 124 S HN 2.238 nan 8.310 nan 0.000 0.476 125 G N 0.420 109.225 108.800 0.009 0.000 2.985 125 G HA2 0.407 4.367 3.960 0.000 0.000 0.209 125 G HA3 0.407 4.367 3.960 0.000 0.000 0.209 125 G C 1.180 175.977 174.900 -0.172 0.000 1.165 125 G CA 0.257 45.372 45.100 0.025 0.000 0.776 125 G HN 0.633 nan 8.290 nan 0.000 0.541 126 G N 2.202 110.893 108.800 -0.181 0.000 2.719 126 G HA2 -0.263 3.697 3.960 0.000 0.000 0.219 126 G HA3 -0.263 3.697 3.960 0.000 0.000 0.219 126 G C 0.019 174.794 174.900 -0.209 0.000 1.234 126 G CA 1.422 46.425 45.100 -0.162 0.000 0.788 126 G HN 0.406 nan 8.290 nan 0.000 0.619 127 P HA -0.067 nan 4.420 nan 0.000 0.220 127 P C 1.107 178.293 177.300 -0.189 0.000 1.148 127 P CA 1.005 63.941 63.100 -0.273 0.000 0.803 127 P CB -0.113 31.401 31.700 -0.310 0.000 0.782 128 Y N -0.318 119.989 120.300 0.011 0.000 2.314 128 Y HA 0.042 4.592 4.550 0.000 0.000 0.293 128 Y C 2.521 178.426 175.900 0.008 0.000 1.129 128 Y CA 0.344 58.451 58.100 0.012 0.000 1.201 128 Y CB -1.838 36.633 38.460 0.017 0.000 0.999 128 Y HN -0.080 nan 8.280 nan 0.000 0.541 129 A N 0.147 123.014 122.820 0.078 0.000 1.855 129 A HA -0.249 4.071 4.320 0.000 0.000 0.215 129 A C 2.265 179.862 177.584 0.021 0.000 1.191 129 A CA 1.671 53.734 52.037 0.043 0.000 0.613 129 A CB -0.920 18.082 19.000 0.004 0.000 0.829 129 A HN 0.478 nan 8.150 nan 0.000 0.442 130 Q N -0.409 119.387 119.800 -0.006 0.000 2.062 130 Q HA -0.238 4.102 4.340 0.000 0.000 0.209 130 Q C 2.220 178.229 176.000 0.014 0.000 0.996 130 Q CA 2.240 58.039 55.803 -0.006 0.000 0.859 130 Q CB -0.430 28.293 28.738 -0.025 0.000 0.920 130 Q HN 0.595 nan 8.270 nan 0.000 0.415 131 A N 0.561 123.399 122.820 0.030 0.000 1.903 131 A HA -0.236 4.084 4.320 0.000 0.000 0.219 131 A C 2.243 179.852 177.584 0.042 0.000 1.191 131 A CA 2.254 54.318 52.037 0.044 0.000 0.638 131 A CB -1.108 17.938 19.000 0.077 0.000 0.823 131 A HN 0.616 nan 8.150 nan 0.000 0.451 132 A N -0.792 122.058 122.820 0.050 0.000 1.930 132 A HA 0.337 4.657 4.320 0.000 0.000 0.215 132 A C 2.464 180.063 177.584 0.027 0.000 1.176 132 A CA 1.631 53.693 52.037 0.041 0.000 0.632 132 A CB -0.862 18.168 19.000 0.050 0.000 0.819 132 A HN 1.041 nan 8.150 nan 0.000 0.445 133 A N 0.042 122.874 122.820 0.020 0.000 1.902 133 A HA -0.144 4.176 4.320 0.000 0.000 0.217 133 A C 2.177 179.769 177.584 0.013 0.000 1.181 133 A CA 2.012 54.056 52.037 0.012 0.000 0.623 133 A CB -0.435 18.567 19.000 0.005 0.000 0.818 133 A HN 0.449 nan 8.150 nan 0.000 0.443 134 R N -0.020 120.488 120.500 0.014 0.000 2.080 134 R HA -0.074 4.266 4.340 0.000 0.000 0.236 134 R C 2.284 178.592 176.300 0.014 0.000 1.137 134 R CA 1.980 58.088 56.100 0.013 0.000 0.943 134 R CB -0.853 29.454 30.300 0.012 0.000 0.846 134 R HN 0.409 nan 8.270 nan 0.000 0.431 135 A N 0.072 122.902 122.820 0.017 0.000 1.948 135 A HA -0.157 4.163 4.320 0.000 0.000 0.220 135 A C 1.948 179.541 177.584 0.015 0.000 1.177 135 A CA 1.470 53.517 52.037 0.017 0.000 0.636 135 A CB -0.545 18.467 19.000 0.020 0.000 0.815 135 A HN 0.286 nan 8.150 nan 0.000 0.449 136 L N -1.546 119.686 121.223 0.015 0.000 2.095 136 L HA 0.020 4.360 4.340 0.000 0.000 0.204 136 L C 2.307 179.184 176.870 0.012 0.000 1.080 136 L CA 1.212 56.060 54.840 0.014 0.000 0.759 136 L CB -1.114 40.953 42.059 0.014 0.000 0.914 136 L HN 0.343 nan 8.230 nan 0.000 0.439 137 L N -0.303 120.928 121.223 0.013 0.000 2.127 137 L HA -0.195 4.145 4.340 0.000 0.000 0.211 137 L C 1.971 178.848 176.870 0.011 0.000 1.089 137 L CA 1.709 56.557 54.840 0.013 0.000 0.757 137 L CB -0.380 41.687 42.059 0.013 0.000 0.899 137 L HN 0.356 nan 8.230 nan 0.000 0.434 138 E N -1.623 118.584 120.200 0.011 0.000 2.476 138 E HA 0.129 4.479 4.350 0.000 0.000 0.196 138 E C 0.351 176.957 176.600 0.009 0.000 1.029 138 E CA 0.005 56.410 56.400 0.009 0.000 0.896 138 E CB 0.176 29.882 29.700 0.009 0.000 1.012 138 E HN 0.508 nan 8.360 nan 0.000 0.475 139 N N 0.551 119.257 118.700 0.009 0.000 2.110 139 N HA 0.020 4.760 4.740 0.000 0.000 0.230 139 N C -0.527 174.988 175.510 0.008 0.000 1.353 139 N CA 0.276 53.331 53.050 0.008 0.000 0.807 139 N CB 1.606 40.098 38.487 0.009 0.000 1.244 139 N HN 0.071 nan 8.380 nan 0.000 0.504 140 T N -2.611 111.948 114.554 0.009 0.000 2.802 140 T HA 0.309 4.659 4.350 0.000 0.000 0.311 140 T C -0.020 174.685 174.700 0.008 0.000 1.405 140 T CA -0.520 61.585 62.100 0.008 0.000 1.016 140 T CB 2.340 71.213 68.868 0.009 0.000 1.352 140 T HN -0.296 nan 8.240 nan 0.000 0.498 141 E N 0.704 120.908 120.200 0.008 0.000 2.489 141 E HA 0.241 4.591 4.350 0.000 0.000 0.193 141 E C 0.853 177.460 176.600 0.011 0.000 1.057 141 E CA -0.121 56.284 56.400 0.008 0.000 0.866 141 E CB -0.258 29.446 29.700 0.006 0.000 0.916 141 E HN 0.605 nan 8.360 nan 0.000 0.500 142 L N 2.103 123.333 121.223 0.012 0.000 2.586 142 L HA -0.129 4.211 4.340 0.000 0.000 0.307 142 L C 1.044 177.926 176.870 0.020 0.000 1.274 142 L CA 0.328 55.176 54.840 0.014 0.000 0.857 142 L CB -0.245 41.821 42.059 0.012 0.000 1.099 142 L HN 0.046 nan 8.230 nan 0.000 0.525 143 S N 1.277 116.992 115.700 0.024 0.000 2.603 143 S HA 0.385 4.855 4.470 0.000 0.000 0.268 143 S C 1.038 175.657 174.600 0.033 0.000 1.317 143 S CA -0.369 57.856 58.200 0.040 0.000 1.012 143 S CB 1.593 64.817 63.200 0.040 0.000 0.926 143 S HN 0.702 nan 8.310 nan 0.000 0.539 144 A N 1.886 124.738 122.820 0.054 0.000 1.873 144 A HA -0.194 4.126 4.320 0.000 0.000 0.218 144 A C 2.262 179.851 177.584 0.009 0.000 1.193 144 A CA 1.990 54.053 52.037 0.044 0.000 0.629 144 A CB -1.068 17.983 19.000 0.084 0.000 0.826 144 A HN 0.970 nan 8.150 nan 0.000 0.447 145 R N -0.238 120.254 120.500 -0.014 0.000 2.127 145 R HA -0.227 4.113 4.340 0.000 0.000 0.228 145 R C 2.035 178.316 176.300 -0.032 0.000 1.125 145 R CA 2.115 58.191 56.100 -0.041 0.000 0.904 145 R CB -0.639 29.619 30.300 -0.071 0.000 0.831 145 R HN 0.618 nan 8.270 nan 0.000 0.431 146 E N 0.054 120.241 120.200 -0.021 0.000 2.233 146 E HA -0.282 4.068 4.350 0.000 0.000 0.210 146 E C 2.020 178.614 176.600 -0.011 0.000 1.046 146 E CA 2.123 58.516 56.400 -0.012 0.000 0.844 146 E CB -0.269 29.430 29.700 -0.001 0.000 0.741 146 E HN 0.486 nan 8.360 nan 0.000 0.465 147 I N 0.322 120.887 120.570 -0.008 0.000 2.110 147 I HA -0.272 3.898 4.170 0.000 0.000 0.236 147 I C 2.562 178.664 176.117 -0.025 0.000 1.068 147 I CA 0.901 62.197 61.300 -0.007 0.000 1.333 147 I CB -0.413 37.588 38.000 0.002 0.000 1.054 147 I HN 0.122 nan 8.210 nan 0.000 0.402 148 A N 0.396 123.194 122.820 -0.038 0.000 1.915 148 A HA -0.300 4.020 4.320 0.000 0.000 0.220 148 A C 2.221 179.733 177.584 -0.120 0.000 1.198 148 A CA 2.030 54.025 52.037 -0.070 0.000 0.647 148 A CB -0.707 18.247 19.000 -0.076 0.000 0.825 148 A HN 0.444 nan 8.150 nan 0.000 0.456 149 E N -0.158 119.972 120.200 -0.116 0.000 2.000 149 E HA -0.207 4.143 4.350 0.000 0.000 0.199 149 E C 2.094 178.658 176.600 -0.061 0.000 1.011 149 E CA 1.667 57.983 56.400 -0.141 0.000 0.836 149 E CB -0.415 29.254 29.700 -0.052 0.000 0.778 149 E HN 0.699 nan 8.360 nan 0.000 0.462 150 K N 0.608 121.005 120.400 -0.006 0.000 2.074 150 K HA -0.176 4.144 4.320 0.000 0.000 0.209 150 K C 2.212 178.830 176.600 0.030 0.000 1.048 150 K CA 1.370 57.675 56.287 0.030 0.000 0.926 150 K CB -0.264 32.251 32.500 0.024 0.000 0.713 150 K HN 0.092 nan 8.250 nan 0.000 0.444 151 A N 1.845 124.667 122.820 0.004 0.000 1.851 151 A HA -0.194 4.126 4.320 0.000 0.000 0.216 151 A C 2.201 179.794 177.584 0.015 0.000 1.195 151 A CA 1.389 53.434 52.037 0.012 0.000 0.622 151 A CB -0.881 18.116 19.000 -0.004 0.000 0.831 151 A HN 0.266 nan 8.150 nan 0.000 0.444 152 L N -0.607 120.592 121.223 -0.040 0.000 2.043 152 L HA -0.278 4.062 4.340 0.000 0.000 0.212 152 L C 2.124 179.031 176.870 0.061 0.000 1.075 152 L CA 2.096 56.904 54.840 -0.053 0.000 0.752 152 L CB -0.498 41.396 42.059 -0.275 0.000 0.891 152 L HN 0.390 nan 8.230 nan 0.000 0.432 153 D N -0.205 120.279 120.400 0.140 0.000 2.117 153 D HA -0.191 4.449 4.640 0.000 0.000 0.197 153 D C 2.204 178.619 176.300 0.191 0.000 0.987 153 D CA 1.320 55.477 54.000 0.260 0.000 0.829 153 D CB -0.124 40.855 40.800 0.299 0.000 0.961 153 D HN 0.369 nan 8.370 nan 0.000 0.460 154 I N 0.930 121.576 120.570 0.127 0.000 2.208 154 I HA -0.292 3.878 4.170 0.000 0.000 0.245 154 I C 2.414 178.590 176.117 0.099 0.000 1.097 154 I CA 1.005 62.366 61.300 0.102 0.000 1.363 154 I CB -0.235 37.812 38.000 0.077 0.000 1.051 154 I HN -0.057 nan 8.210 nan 0.000 0.413 155 A N 1.090 123.973 122.820 0.105 0.000 1.841 155 A HA -0.200 4.120 4.320 0.000 0.000 0.216 155 A C 2.462 180.097 177.584 0.085 0.000 1.199 155 A CA 2.129 54.254 52.037 0.146 0.000 0.621 155 A CB -1.645 17.423 19.000 0.114 0.000 0.835 155 A HN 0.453 nan 8.150 nan 0.000 0.445 156 G N -0.623 108.168 108.800 -0.015 0.000 2.485 156 G HA2 -0.268 3.692 3.960 0.000 0.000 0.221 156 G HA3 -0.268 3.692 3.960 0.000 0.000 0.221 156 G C 1.023 175.907 174.900 -0.027 0.000 1.115 156 G CA 1.317 46.307 45.100 -0.183 0.000 0.751 156 G HN 0.495 nan 8.290 nan 0.000 0.567 157 D N -0.192 120.279 120.400 0.119 0.000 2.317 157 D HA 0.066 4.706 4.640 0.000 0.000 0.211 157 D C 2.289 178.601 176.300 0.018 0.000 0.966 157 D CA 0.385 54.473 54.000 0.146 0.000 0.876 157 D CB 0.289 41.170 40.800 0.135 0.000 0.927 157 D HN 0.447 nan 8.370 nan 0.000 0.519 158 I N -0.693 119.849 120.570 -0.047 0.000 3.565 158 I HA 0.033 4.203 4.170 0.000 0.000 0.287 158 I C 0.950 176.951 176.117 -0.194 0.000 1.193 158 I CA -0.048 61.135 61.300 -0.194 0.000 1.402 158 I CB 0.667 38.416 38.000 -0.418 0.000 1.284 158 I HN -0.102 nan 8.210 nan 0.000 0.454 159 C N 2.392 121.658 119.300 -0.058 0.000 2.555 159 C HA 0.198 4.658 4.460 0.000 0.000 0.385 159 C C 1.853 176.837 174.990 -0.010 0.000 1.296 159 C CA -0.520 58.548 59.018 0.085 0.000 1.757 159 C CB -0.541 27.376 27.740 0.294 0.000 2.445 159 C HN 0.346 nan 8.230 nan 0.000 0.571 160 I N 4.984 125.479 120.570 -0.126 0.000 2.700 160 I HA -0.050 4.120 4.170 0.000 0.000 0.261 160 I C 1.014 176.874 176.117 -0.428 0.000 1.219 160 I CA 1.507 62.618 61.300 -0.314 0.000 1.463 160 I CB -0.349 37.370 38.000 -0.470 0.000 1.092 160 I HN 0.795 nan 8.210 nan 0.000 0.452 161 Y N -1.008 119.320 120.300 0.047 0.000 2.485 161 Y HA 0.301 4.851 4.550 0.000 0.000 0.260 161 Y C 0.690 176.607 175.900 0.027 0.000 1.173 161 Y CA -0.333 57.788 58.100 0.036 0.000 1.252 161 Y CB -0.070 38.412 38.460 0.038 0.000 1.123 161 Y HN -0.124 nan 8.280 nan 0.000 0.524 162 T N 1.216 115.829 114.554 0.099 0.000 2.861 162 T HA 0.376 4.726 4.350 0.000 0.000 0.287 162 T C -0.420 174.258 174.700 -0.035 0.000 1.003 162 T CA -0.942 61.189 62.100 0.051 0.000 0.977 162 T CB 1.653 70.556 68.868 0.059 0.000 0.996 162 T HN 0.225 nan 8.240 nan 0.000 0.448 163 N N 0.212 118.880 118.700 -0.053 0.000 2.989 163 N HA 0.367 5.107 4.740 0.000 0.000 0.338 163 N C -0.312 175.000 175.510 -0.331 0.000 1.369 163 N CA -0.810 52.174 53.050 -0.109 0.000 0.794 163 N CB 0.175 38.692 38.487 0.051 0.000 1.359 163 N HN 0.529 nan 8.380 nan 0.000 0.609 164 H N -2.208 116.881 119.070 0.031 0.000 2.505 164 H HA 0.324 4.880 4.556 0.000 0.000 0.289 164 H C -1.058 174.094 175.328 -0.293 0.000 1.052 164 H CA -0.608 55.365 56.048 -0.124 0.000 1.156 164 H CB -0.413 29.282 29.762 -0.111 0.000 1.507 164 H HN 0.392 nan 8.280 nan 0.000 0.548 165 F N 2.393 122.255 119.950 -0.147 0.000 2.410 165 F HA 0.305 4.832 4.527 0.000 0.000 0.348 165 F C -0.271 175.506 175.800 -0.039 0.000 1.106 165 F CA -0.601 57.332 58.000 -0.112 0.000 1.163 165 F CB 0.405 39.395 39.000 -0.016 0.000 1.129 165 F HN 0.136 nan 8.300 nan 0.000 0.516 166 H N 2.623 121.269 119.070 -0.707 0.000 2.771 166 H HA 0.575 5.131 4.556 0.000 0.000 0.367 166 H C -0.781 174.187 175.328 -0.601 0.000 1.172 166 H CA -1.351 54.417 56.048 -0.467 0.000 1.186 166 H CB 1.923 31.538 29.762 -0.246 0.000 1.790 166 H HN 0.511 nan 8.280 nan 0.000 0.556 167 T N 2.235 116.711 114.554 -0.129 0.000 3.109 167 T HA 0.488 4.838 4.350 0.000 0.000 0.311 167 T C -0.150 174.516 174.700 -0.055 0.000 1.011 167 T CA -0.525 61.519 62.100 -0.092 0.000 1.026 167 T CB 0.714 69.591 68.868 0.014 0.000 1.047 167 T HN 0.314 nan 8.240 nan 0.000 0.448 168 I N 2.412 122.951 120.570 -0.051 0.000 2.569 168 I HA 0.537 4.707 4.170 0.000 0.000 0.296 168 I C -0.523 175.576 176.117 -0.030 0.000 1.028 168 I CA -0.995 60.275 61.300 -0.049 0.000 1.082 168 I CB 2.195 40.158 38.000 -0.061 0.000 1.264 168 I HN 0.360 nan 8.210 nan 0.000 0.429 169 E N 5.034 125.219 120.200 -0.025 0.000 2.279 169 E HA 0.319 4.669 4.350 0.000 0.000 0.252 169 E C -0.897 175.695 176.600 -0.013 0.000 0.894 169 E CA -0.346 56.045 56.400 -0.015 0.000 0.785 169 E CB 2.291 31.984 29.700 -0.012 0.000 1.237 169 E HN 0.578 nan 8.360 nan 0.000 0.418 170 E N 2.105 122.295 120.200 -0.018 0.000 2.359 170 E HA 0.579 4.929 4.350 0.000 0.000 0.255 170 E C -1.019 175.597 176.600 0.027 0.000 1.191 170 E CA -0.783 55.608 56.400 -0.015 0.000 0.952 170 E CB 0.859 30.517 29.700 -0.070 0.000 1.152 170 E HN 0.139 nan 8.360 nan 0.000 0.496 171 L N 1.066 122.333 121.223 0.074 0.000 2.795 171 L HA 0.261 4.601 4.340 0.000 0.000 0.260 171 L C -1.630 175.430 176.870 0.316 0.000 0.935 171 L CA 0.059 54.990 54.840 0.153 0.000 0.985 171 L CB 1.798 43.936 42.059 0.133 0.000 1.433 171 L HN 0.385 nan 8.230 nan 0.000 0.447 172 S N 3.362 119.243 115.700 0.301 0.000 2.525 172 S HA 0.690 5.160 4.470 0.000 0.000 0.290 172 S C -0.270 174.505 174.600 0.293 0.000 1.152 172 S CA -0.042 58.372 58.200 0.358 0.000 1.072 172 S CB 1.199 64.595 63.200 0.327 0.000 1.027 172 S HN 0.706 nan 8.310 nan 0.000 0.500 173 Y N 0.420 120.745 120.300 0.042 0.000 3.189 173 Y HA 0.527 5.077 4.550 0.000 0.000 0.213 173 Y C -0.228 175.657 175.900 -0.026 0.000 1.032 173 Y CA -0.917 57.188 58.100 0.009 0.000 1.482 173 Y CB -0.495 37.972 38.460 0.013 0.000 1.460 173 Y HN 0.476 nan 8.280 nan 0.000 0.398 174 K N 0.000 119.958 120.400 -0.737 0.000 2.780 174 K HA 0.000 4.320 4.320 0.000 0.000 0.191 174 K CA 0.000 56.039 56.287 -0.414 0.000 0.838 174 K CB 0.000 32.334 32.500 -0.276 0.000 1.064 174 K HN 0.000 nan 8.250 nan 0.000 0.543