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 1u6j_1_E DATA FIRST_RESID 2 DATA SEQUENCE TVAKAIFIKC GNLGTSMMMD MLLDERADRE DVEFRVVGTS VKMDPECVEA DATA SEQUENCE AVEMALDIAE DFEPDFIVYG GPNPAAPGPS KAREMLADSE YPAVIIGDAP DATA SEQUENCE GLKVKDEMEE QGLGYILVKP DAMLGARREF LDPVEMAIYN ADLMKVLAAT DATA SEQUENCE GVFRVVQEAF DELIEKAKED EISENDLPKL VIDRNTLLER EEFENPYAMV DATA SEQUENCE KAMAALEIAE NVADVSVEGC FVEQDKERYV PIVASAHEMM RKAAELADEA DATA SEQUENCE RELEKSNDAV LRTPHAPDGK VLSKRKFMED PE 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.661 174.700 -0.066 0.000 1.109 2 T CA 0.000 62.069 62.100 -0.052 0.000 1.349 2 T CB 0.000 68.842 68.868 -0.043 0.000 0.612 3 V N 3.541 123.405 119.914 -0.084 0.000 2.318 3 V HA 0.815 4.936 4.120 0.001 0.000 0.271 3 V C 0.477 176.492 176.094 -0.131 0.000 1.030 3 V CA -0.305 61.933 62.300 -0.104 0.000 0.844 3 V CB 0.155 31.914 31.823 -0.108 0.000 1.015 3 V HN 1.151 nan 8.190 nan 0.000 0.460 4 A N 7.040 129.787 122.820 -0.122 0.000 2.332 4 A HA 0.710 5.031 4.320 0.001 0.000 0.258 4 A C 0.044 177.527 177.584 -0.169 0.000 1.087 4 A CA -0.270 51.678 52.037 -0.149 0.000 0.802 4 A CB 0.557 19.496 19.000 -0.102 0.000 1.042 4 A HN 0.882 nan 8.150 nan 0.000 0.489 5 K N -0.503 119.750 120.400 -0.245 0.000 2.508 5 K HA 0.714 5.035 4.320 0.001 0.000 0.260 5 K C -0.966 175.518 176.600 -0.194 0.000 0.949 5 K CA -0.415 55.777 56.287 -0.158 0.000 0.834 5 K CB 2.643 34.815 32.500 -0.547 0.000 1.365 5 K HN 1.036 nan 8.250 nan 0.000 0.437 6 A N 1.823 124.756 122.820 0.189 0.000 2.602 6 A HA 0.779 5.100 4.320 0.001 0.000 0.290 6 A C -1.678 175.968 177.584 0.103 0.000 1.114 6 A CA -0.713 51.268 52.037 -0.092 0.000 0.683 6 A CB 1.162 19.898 19.000 -0.441 0.000 1.281 6 A HN 0.600 nan 8.150 nan 0.000 0.416 7 I N 0.706 121.171 120.570 -0.174 0.000 2.478 7 I HA 0.416 4.587 4.170 0.001 0.000 0.287 7 I C -1.578 174.362 176.117 -0.295 0.000 1.042 7 I CA -0.178 61.043 61.300 -0.130 0.000 1.067 7 I CB 1.737 39.675 38.000 -0.103 0.000 1.233 7 I HN 0.515 nan 8.210 nan 0.000 0.431 8 F N 6.431 126.330 119.950 -0.085 0.000 2.420 8 F HA 0.536 5.064 4.527 0.001 0.000 0.342 8 F C 0.246 176.013 175.800 -0.055 0.000 1.113 8 F CA -0.594 57.356 58.000 -0.084 0.000 1.059 8 F CB 1.154 40.074 39.000 -0.135 0.000 1.128 8 F HN 0.143 nan 8.300 nan 0.000 0.475 9 I N 3.736 124.366 120.570 0.100 0.000 2.339 9 I HA 0.356 4.526 4.170 0.001 0.000 0.290 9 I C -0.678 175.388 176.117 -0.085 0.000 0.994 9 I CA -0.784 60.561 61.300 0.075 0.000 1.191 9 I CB 1.397 39.532 38.000 0.226 0.000 1.343 9 I HN 0.481 nan 8.210 nan 0.000 0.458 10 K N 5.937 126.303 120.400 -0.056 0.000 2.449 10 K HA 0.547 4.867 4.320 0.001 0.000 0.257 10 K C -1.455 175.103 176.600 -0.070 0.000 0.989 10 K CA -0.396 55.819 56.287 -0.120 0.000 0.916 10 K CB 1.435 33.902 32.500 -0.055 0.000 1.136 10 K HN 0.545 nan 8.250 nan 0.000 0.439 11 C N 2.643 121.872 119.300 -0.117 0.000 2.340 11 C HA 0.840 5.301 4.460 0.001 0.000 0.323 11 C C 0.832 175.837 174.990 0.026 0.000 1.260 11 C CA -0.316 58.722 59.018 0.034 0.000 1.464 11 C CB 0.115 27.984 27.740 0.214 0.000 2.156 11 C HN 1.113 nan 8.230 nan 0.000 0.476 12 G N 3.959 112.781 108.800 0.037 0.000 2.587 12 G HA2 -0.030 3.930 3.960 0.001 0.000 0.212 12 G HA3 -0.030 3.930 3.960 0.001 0.000 0.212 12 G C -1.071 173.844 174.900 0.026 0.000 1.327 12 G CA -0.262 44.864 45.100 0.042 0.000 0.898 12 G HN 0.903 nan 8.290 nan 0.000 0.551 13 N N -1.010 117.713 118.700 0.038 0.000 2.500 13 N HA 0.680 5.421 4.740 0.001 0.000 0.291 13 N C -1.425 174.119 175.510 0.057 0.000 1.092 13 N CA -0.540 52.535 53.050 0.041 0.000 0.890 13 N CB 1.549 40.068 38.487 0.052 0.000 1.466 13 N HN 0.823 nan 8.380 nan 0.000 0.507 14 L N 2.318 123.571 121.223 0.049 0.000 2.422 14 L HA 0.667 5.007 4.340 0.001 0.000 0.264 14 L C 1.367 178.283 176.870 0.077 0.000 0.984 14 L CA -0.368 54.514 54.840 0.069 0.000 0.819 14 L CB 2.027 44.117 42.059 0.051 0.000 1.330 14 L HN 0.701 nan 8.230 nan 0.000 0.410 15 G N 0.816 109.683 108.800 0.111 0.000 2.418 15 G HA2 -0.194 3.767 3.960 0.001 0.000 0.217 15 G HA3 -0.194 3.767 3.960 0.001 0.000 0.217 15 G C 0.937 175.942 174.900 0.175 0.000 1.158 15 G CA 1.386 46.574 45.100 0.146 0.000 0.771 15 G HN 0.660 nan 8.290 nan 0.000 0.545 16 T N 1.171 115.824 114.554 0.164 0.000 2.867 16 T HA -0.123 4.228 4.350 0.001 0.000 0.268 16 T C 2.860 177.544 174.700 -0.028 0.000 1.057 16 T CA 1.759 63.922 62.100 0.104 0.000 1.136 16 T CB -0.261 68.678 68.868 0.118 0.000 0.874 16 T HN 0.532 nan 8.240 nan 0.000 0.466 17 S N 1.344 117.044 115.700 -0.001 0.000 2.406 17 S HA 0.001 4.472 4.470 0.001 0.000 0.228 17 S C 2.112 176.673 174.600 -0.066 0.000 1.020 17 S CA 0.781 58.965 58.200 -0.027 0.000 0.965 17 S CB -0.548 62.629 63.200 -0.038 0.000 0.798 17 S HN 0.427 nan 8.310 nan 0.000 0.488 18 M N -0.216 119.355 119.600 -0.048 0.000 2.279 18 M HA 0.086 4.566 4.480 0.001 0.000 0.264 18 M C 1.777 178.003 176.300 -0.123 0.000 1.062 18 M CA 1.353 56.618 55.300 -0.058 0.000 1.099 18 M CB -0.082 32.516 32.600 -0.003 0.000 1.394 18 M HN 0.295 nan 8.290 nan 0.000 0.426 19 M N -0.543 118.930 119.600 -0.211 0.000 2.653 19 M HA 0.077 4.558 4.480 0.001 0.000 0.259 19 M C 2.043 178.114 176.300 -0.382 0.000 1.244 19 M CA 0.704 55.792 55.300 -0.353 0.000 1.163 19 M CB -0.556 31.622 32.600 -0.704 0.000 1.309 19 M HN 0.487 nan 8.290 nan 0.000 0.509 20 M N 1.245 120.645 119.600 -0.334 0.000 2.294 20 M HA -0.323 4.157 4.480 0.001 0.000 0.249 20 M C 1.235 177.416 176.300 -0.197 0.000 1.068 20 M CA 2.813 58.011 55.300 -0.169 0.000 1.063 20 M CB -1.722 30.925 32.600 0.079 0.000 1.315 20 M HN 0.237 nan 8.290 nan 0.000 0.417 21 D N 0.450 120.517 120.400 -0.555 0.000 2.149 21 D HA -0.129 4.511 4.640 0.001 0.000 0.201 21 D C 1.965 178.087 176.300 -0.295 0.000 0.972 21 D CA 1.782 55.263 54.000 -0.864 0.000 0.835 21 D CB -0.626 39.272 40.800 -1.504 0.000 0.966 21 D HN 0.615 nan 8.370 nan 0.000 0.476 22 M N 0.134 119.611 119.600 -0.205 0.000 2.394 22 M HA 0.068 4.549 4.480 0.001 0.000 0.264 22 M C 2.268 178.556 176.300 -0.021 0.000 1.073 22 M CA 0.569 55.831 55.300 -0.063 0.000 1.111 22 M CB -0.120 32.432 32.600 -0.079 0.000 1.401 22 M HN -0.059 nan 8.290 nan 0.000 0.448 23 L N 0.213 121.391 121.223 -0.075 0.000 2.456 23 L HA -0.132 4.208 4.340 0.001 0.000 0.224 23 L C 1.951 178.872 176.870 0.084 0.000 1.148 23 L CA 0.675 55.490 54.840 -0.041 0.000 0.825 23 L CB -0.433 41.554 42.059 -0.120 0.000 0.937 23 L HN 0.396 nan 8.230 nan 0.000 0.450 24 L N -1.578 119.756 121.223 0.184 0.000 2.354 24 L HA 0.109 4.449 4.340 0.001 0.000 0.212 24 L C 0.424 177.566 176.870 0.453 0.000 1.091 24 L CA 0.343 55.423 54.840 0.400 0.000 0.828 24 L CB 0.032 42.342 42.059 0.418 0.000 0.973 24 L HN 0.055 nan 8.230 nan 0.000 0.461 25 D N 0.374 120.960 120.400 0.310 0.000 2.656 25 D HA 0.011 4.651 4.640 0.001 0.000 0.303 25 D C 1.297 177.673 176.300 0.127 0.000 1.199 25 D CA -0.039 54.094 54.000 0.221 0.000 0.797 25 D CB 0.560 41.458 40.800 0.163 0.000 1.170 25 D HN 0.153 nan 8.370 nan 0.000 0.509 26 E N 0.970 121.234 120.200 0.107 0.000 2.160 26 E HA -0.185 4.166 4.350 0.001 0.000 0.195 26 E C 0.737 177.358 176.600 0.036 0.000 0.991 26 E CA 0.830 57.257 56.400 0.046 0.000 0.810 26 E CB 0.068 29.776 29.700 0.013 0.000 0.742 26 E HN 0.357 nan 8.360 nan 0.000 0.466 27 R N -0.211 120.314 120.500 0.043 0.000 2.509 27 R HA 0.387 4.727 4.340 0.001 0.000 0.300 27 R C 0.515 176.827 176.300 0.020 0.000 0.985 27 R CA 0.354 56.470 56.100 0.026 0.000 1.092 27 R CB 0.669 30.983 30.300 0.023 0.000 1.237 27 R HN 0.234 nan 8.270 nan 0.000 0.546 28 A N 2.509 125.343 122.820 0.024 0.000 2.826 28 A HA -0.209 4.111 4.320 0.001 0.000 0.274 28 A C 0.733 178.313 177.584 -0.007 0.000 1.443 28 A CA 1.632 53.672 52.037 0.004 0.000 0.833 28 A CB -1.594 17.405 19.000 -0.001 0.000 1.023 28 A HN 0.619 nan 8.150 nan 0.000 0.600 29 D N -1.557 118.845 120.400 0.003 0.000 2.431 29 D HA 0.124 4.765 4.640 0.001 0.000 0.213 29 D C 0.491 176.783 176.300 -0.012 0.000 1.130 29 D CA -0.086 53.911 54.000 -0.004 0.000 0.834 29 D CB -0.161 40.642 40.800 0.006 0.000 0.985 29 D HN 0.588 nan 8.370 nan 0.000 0.504 30 R N 1.630 122.118 120.500 -0.020 0.000 2.242 30 R HA 0.085 4.425 4.340 0.001 0.000 0.334 30 R C 0.785 177.032 176.300 -0.089 0.000 1.071 30 R CA 0.013 56.084 56.100 -0.048 0.000 0.922 30 R CB 0.409 30.677 30.300 -0.054 0.000 1.023 30 R HN 0.206 nan 8.270 nan 0.000 0.458 31 E N 2.285 122.441 120.200 -0.074 0.000 2.479 31 E HA -0.059 4.291 4.350 0.001 0.000 0.193 31 E C -0.205 176.341 176.600 -0.092 0.000 1.049 31 E CA 0.077 56.429 56.400 -0.079 0.000 0.870 31 E CB 0.321 29.988 29.700 -0.054 0.000 0.944 31 E HN 0.594 nan 8.360 nan 0.000 0.492 32 D N 1.438 121.776 120.400 -0.103 0.000 2.368 32 D HA 0.012 4.652 4.640 0.001 0.000 0.218 32 D C 0.514 176.737 176.300 -0.129 0.000 1.112 32 D CA -0.236 53.703 54.000 -0.100 0.000 0.834 32 D CB 0.423 41.173 40.800 -0.083 0.000 0.953 32 D HN 0.123 nan 8.370 nan 0.000 0.505 33 V N -3.928 115.871 119.914 -0.192 0.000 3.147 33 V HA 0.718 4.839 4.120 0.001 0.000 0.306 33 V C -1.329 174.506 176.094 -0.432 0.000 1.209 33 V CA -1.053 61.070 62.300 -0.295 0.000 1.023 33 V CB 2.227 33.834 31.823 -0.360 0.000 1.059 33 V HN 0.034 nan 8.190 nan 0.000 0.435 34 E N 1.307 121.246 120.200 -0.433 0.000 2.304 34 E HA 0.690 5.040 4.350 0.001 0.000 0.277 34 E C -2.059 174.539 176.600 -0.004 0.000 0.898 34 E CA -0.571 55.672 56.400 -0.262 0.000 0.764 34 E CB 2.327 32.041 29.700 0.023 0.000 1.216 34 E HN 0.703 nan 8.360 nan 0.000 0.419 35 F N 1.919 121.977 119.950 0.180 0.000 2.593 35 F HA 0.673 5.200 4.527 0.001 0.000 0.320 35 F C 0.279 176.045 175.800 -0.057 0.000 1.060 35 F CA -1.364 56.734 58.000 0.163 0.000 0.940 35 F CB 1.830 40.953 39.000 0.207 0.000 1.268 35 F HN 0.084 nan 8.300 nan 0.000 0.475 36 R N 1.394 121.940 120.500 0.077 0.000 2.574 36 R HA 0.635 4.976 4.340 0.001 0.000 0.288 36 R C -1.686 174.628 176.300 0.023 0.000 1.004 36 R CA -0.861 55.143 56.100 -0.160 0.000 0.895 36 R CB 2.261 32.212 30.300 -0.581 0.000 1.191 36 R HN 0.433 nan 8.270 nan 0.000 0.444 37 V N 3.347 123.272 119.914 0.018 0.000 2.540 37 V HA 0.610 4.730 4.120 0.001 0.000 0.302 37 V C -0.220 175.881 176.094 0.011 0.000 1.035 37 V CA -0.857 61.477 62.300 0.055 0.000 0.873 37 V CB 2.147 33.986 31.823 0.028 0.000 0.992 37 V HN 0.556 nan 8.190 nan 0.000 0.428 38 V N 1.514 121.442 119.914 0.024 0.000 2.925 38 V HA 1.137 5.258 4.120 0.001 0.000 0.311 38 V C -0.075 176.038 176.094 0.030 0.000 1.104 38 V CA -0.091 62.217 62.300 0.015 0.000 0.954 38 V CB 1.514 33.341 31.823 0.005 0.000 1.022 38 V HN 1.207 nan 8.190 nan 0.000 0.427 39 G N 1.303 110.119 108.800 0.026 0.000 2.495 39 G HA2 0.582 4.543 3.960 0.001 0.000 0.294 39 G HA3 0.582 4.543 3.960 0.001 0.000 0.294 39 G C -0.161 174.758 174.900 0.032 0.000 1.397 39 G CA 0.166 45.287 45.100 0.035 0.000 0.790 39 G HN 1.616 nan 8.290 nan 0.000 0.486 40 T N -2.587 111.991 114.554 0.039 0.000 3.228 40 T HA 0.552 4.903 4.350 0.001 0.000 0.278 40 T C 0.850 175.568 174.700 0.029 0.000 1.014 40 T CA 1.031 63.152 62.100 0.035 0.000 0.904 40 T CB -0.140 68.754 68.868 0.044 0.000 1.110 40 T HN 2.266 nan 8.240 nan 0.000 0.541 41 S N 0.878 116.592 115.700 0.023 0.000 3.917 41 S HA -0.266 4.204 4.470 0.001 0.000 0.630 41 S C 1.227 175.842 174.600 0.024 0.000 2.135 41 S CA 1.287 59.499 58.200 0.020 0.000 3.637 41 S CB -1.482 61.730 63.200 0.019 0.000 0.256 41 S HN 1.394 nan 8.310 nan 0.000 0.925 42 V N 0.477 120.407 119.914 0.027 0.000 3.041 42 V HA 0.349 4.469 4.120 0.001 0.000 0.260 42 V C 0.935 177.053 176.094 0.041 0.000 1.105 42 V CA 1.692 64.012 62.300 0.033 0.000 1.125 42 V CB -0.889 30.953 31.823 0.032 0.000 0.730 42 V HN 0.524 nan 8.190 nan 0.000 0.479 43 K N 2.555 122.979 120.400 0.040 0.000 2.383 43 K HA 0.406 4.726 4.320 0.001 0.000 0.286 43 K C 0.362 176.998 176.600 0.060 0.000 1.051 43 K CA 0.298 56.612 56.287 0.045 0.000 0.974 43 K CB 0.703 33.226 32.500 0.038 0.000 0.968 43 K HN 0.621 nan 8.250 nan 0.000 0.475 44 M N 0.494 120.133 119.600 0.066 0.000 2.911 44 M HA 0.154 4.634 4.480 0.001 0.000 0.381 44 M C -0.759 175.582 176.300 0.067 0.000 1.287 44 M CA -0.873 54.479 55.300 0.088 0.000 0.858 44 M CB 0.265 32.930 32.600 0.107 0.000 1.385 44 M HN 0.260 nan 8.290 nan 0.000 0.504 45 D N 1.074 121.503 120.400 0.049 0.000 2.339 45 D HA 0.188 4.829 4.640 0.001 0.000 0.245 45 D C -1.870 174.446 176.300 0.027 0.000 1.115 45 D CA -1.422 52.596 54.000 0.032 0.000 0.917 45 D CB 0.576 41.391 40.800 0.025 0.000 1.192 45 D HN 0.100 nan 8.370 nan 0.000 0.428 46 P HA -0.207 nan 4.420 nan 0.000 0.218 46 P C 0.842 178.146 177.300 0.007 0.000 1.146 46 P CA 1.336 64.439 63.100 0.004 0.000 0.813 46 P CB 0.367 32.064 31.700 -0.004 0.000 0.778 47 E N -0.377 119.831 120.200 0.012 0.000 2.016 47 E HA -0.113 4.237 4.350 0.001 0.000 0.190 47 E C 2.381 178.994 176.600 0.021 0.000 0.985 47 E CA 1.426 57.835 56.400 0.014 0.000 0.802 47 E CB -0.697 29.011 29.700 0.014 0.000 0.762 47 E HN 0.235 nan 8.360 nan 0.000 0.448 48 C N 0.788 120.105 119.300 0.028 0.000 2.429 48 C HA -0.083 4.378 4.460 0.001 0.000 0.277 48 C C 2.784 177.805 174.990 0.051 0.000 1.262 48 C CA 0.214 59.255 59.018 0.038 0.000 1.733 48 C CB -0.728 27.038 27.740 0.043 0.000 2.010 48 C HN 0.252 nan 8.230 nan 0.000 0.483 49 V N 0.991 120.938 119.914 0.056 0.000 2.380 49 V HA -0.290 3.831 4.120 0.001 0.000 0.251 49 V C 2.448 178.563 176.094 0.036 0.000 1.063 49 V CA 2.428 64.768 62.300 0.067 0.000 1.055 49 V CB -0.743 31.101 31.823 0.035 0.000 0.657 49 V HN 0.660 nan 8.190 nan 0.000 0.455 50 E N -0.008 120.202 120.200 0.017 0.000 2.076 50 E HA -0.137 4.213 4.350 0.001 0.000 0.190 50 E C 2.272 178.886 176.600 0.024 0.000 0.979 50 E CA 0.998 57.404 56.400 0.009 0.000 0.807 50 E CB -0.214 29.488 29.700 0.003 0.000 0.761 50 E HN 0.556 nan 8.360 nan 0.000 0.454 51 A N 1.146 123.984 122.820 0.029 0.000 1.978 51 A HA -0.140 4.181 4.320 0.001 0.000 0.220 51 A C 2.298 179.905 177.584 0.039 0.000 1.170 51 A CA 1.794 53.849 52.037 0.031 0.000 0.636 51 A CB -0.611 18.406 19.000 0.029 0.000 0.810 51 A HN 0.411 nan 8.150 nan 0.000 0.448 52 A N -0.627 122.226 122.820 0.055 0.000 1.854 52 A HA 0.069 4.390 4.320 0.001 0.000 0.214 52 A C 2.136 179.763 177.584 0.072 0.000 1.192 52 A CA 1.514 53.594 52.037 0.072 0.000 0.611 52 A CB -0.923 18.145 19.000 0.113 0.000 0.832 52 A HN 0.426 nan 8.150 nan 0.000 0.442 53 V N 0.577 120.535 119.914 0.073 0.000 2.568 53 V HA -0.271 3.850 4.120 0.001 0.000 0.253 53 V C 2.319 178.445 176.094 0.052 0.000 1.072 53 V CA 2.181 64.519 62.300 0.062 0.000 1.084 53 V CB -0.956 30.883 31.823 0.027 0.000 0.676 53 V HN 0.596 nan 8.190 nan 0.000 0.469 54 E N -0.221 120.005 120.200 0.043 0.000 2.028 54 E HA -0.187 4.164 4.350 0.001 0.000 0.191 54 E C 2.286 178.908 176.600 0.038 0.000 0.988 54 E CA 1.390 57.814 56.400 0.040 0.000 0.799 54 E CB -0.223 29.496 29.700 0.032 0.000 0.755 54 E HN 0.510 nan 8.360 nan 0.000 0.447 55 M N 0.449 120.068 119.600 0.031 0.000 2.202 55 M HA -0.182 4.298 4.480 0.001 0.000 0.262 55 M C 2.416 178.721 176.300 0.008 0.000 1.063 55 M CA 1.294 56.605 55.300 0.018 0.000 1.097 55 M CB -0.242 32.367 32.600 0.015 0.000 1.382 55 M HN 0.133 nan 8.290 nan 0.000 0.413 56 A N 0.461 123.291 122.820 0.017 0.000 1.873 56 A HA -0.087 4.233 4.320 0.001 0.000 0.215 56 A C 2.046 179.618 177.584 -0.020 0.000 1.186 56 A CA 1.213 53.246 52.037 -0.007 0.000 0.616 56 A CB -0.753 18.259 19.000 0.021 0.000 0.823 56 A HN 0.442 nan 8.150 nan 0.000 0.442 57 L N -0.422 120.826 121.223 0.042 0.000 2.056 57 L HA -0.162 4.178 4.340 0.001 0.000 0.207 57 L C 2.425 179.355 176.870 0.100 0.000 1.078 57 L CA 1.659 56.570 54.840 0.118 0.000 0.749 57 L CB -0.658 41.501 42.059 0.167 0.000 0.901 57 L HN 0.549 nan 8.230 nan 0.000 0.433 58 D N 0.844 121.282 120.400 0.064 0.000 2.092 58 D HA -0.232 4.408 4.640 0.001 0.000 0.193 58 D C 2.110 178.436 176.300 0.044 0.000 0.994 58 D CA 1.692 55.724 54.000 0.053 0.000 0.828 58 D CB -0.046 40.775 40.800 0.035 0.000 0.963 58 D HN 0.278 nan 8.370 nan 0.000 0.450 59 I N 0.396 120.974 120.570 0.014 0.000 2.252 59 I HA -0.184 3.986 4.170 0.001 0.000 0.245 59 I C 2.558 178.701 176.117 0.043 0.000 1.102 59 I CA 0.915 62.215 61.300 0.000 0.000 1.385 59 I CB -0.465 37.494 38.000 -0.068 0.000 1.064 59 I HN 0.110 nan 8.210 nan 0.000 0.414 60 A N 0.645 123.458 122.820 -0.012 0.000 1.986 60 A HA -0.233 4.088 4.320 0.001 0.000 0.220 60 A C 2.155 179.790 177.584 0.085 0.000 1.171 60 A CA 1.576 53.570 52.037 -0.073 0.000 0.640 60 A CB -0.450 18.178 19.000 -0.620 0.000 0.811 60 A HN 0.395 nan 8.150 nan 0.000 0.451 61 E N 0.813 121.097 120.200 0.140 0.000 2.048 61 E HA -0.223 4.128 4.350 0.001 0.000 0.202 61 E C 1.466 178.137 176.600 0.117 0.000 1.021 61 E CA 1.746 58.240 56.400 0.156 0.000 0.825 61 E CB -0.538 29.230 29.700 0.114 0.000 0.756 61 E HN 0.722 nan 8.360 nan 0.000 0.454 62 D N -0.289 120.175 120.400 0.107 0.000 2.183 62 D HA -0.078 4.563 4.640 0.001 0.000 0.205 62 D C 1.912 178.292 176.300 0.133 0.000 0.962 62 D CA 0.310 54.369 54.000 0.097 0.000 0.849 62 D CB -0.555 40.296 40.800 0.085 0.000 0.978 62 D HN 0.064 nan 8.370 nan 0.000 0.488 63 F N 1.446 121.381 119.950 -0.024 0.000 2.051 63 F HA -0.108 4.420 4.527 0.001 0.000 0.296 63 F C 0.325 176.098 175.800 -0.046 0.000 1.122 63 F CA 1.330 59.304 58.000 -0.044 0.000 1.201 63 F CB -0.042 38.915 39.000 -0.071 0.000 0.978 63 F HN -0.106 nan 8.300 nan 0.000 0.472 64 E N 0.419 120.578 120.200 -0.068 0.000 2.346 64 E HA -0.148 4.202 4.350 0.001 0.000 0.200 64 E C -2.380 174.023 176.600 -0.329 0.000 1.331 64 E CA 0.152 56.471 56.400 -0.135 0.000 0.668 64 E CB -1.767 27.867 29.700 -0.110 0.000 1.157 64 E HN 0.269 nan 8.360 nan 0.000 0.393 65 P HA 0.117 nan 4.420 nan 0.000 0.276 65 P C 0.045 177.227 177.300 -0.196 0.000 1.252 65 P CA -0.220 62.703 63.100 -0.293 0.000 0.802 65 P CB 0.824 32.457 31.700 -0.112 0.000 1.035 66 D N -0.370 119.839 120.400 -0.317 0.000 2.289 66 D HA 0.110 4.750 4.640 0.001 0.000 0.207 66 D C 0.451 176.714 176.300 -0.062 0.000 0.966 66 D CA 1.328 55.194 54.000 -0.223 0.000 0.868 66 D CB -0.106 40.493 40.800 -0.336 0.000 0.943 66 D HN 0.411 nan 8.370 nan 0.000 0.514 67 F N -1.299 118.627 119.950 -0.041 0.000 2.770 67 F HA 0.492 5.020 4.527 0.001 0.000 0.313 67 F C -1.735 173.970 175.800 -0.159 0.000 1.154 67 F CA -1.650 56.314 58.000 -0.060 0.000 0.923 67 F CB 0.682 39.633 39.000 -0.082 0.000 1.301 67 F HN -0.376 nan 8.300 nan 0.000 0.449 68 I N 2.593 123.291 120.570 0.212 0.000 2.436 68 I HA 0.566 4.737 4.170 0.001 0.000 0.289 68 I C -1.036 175.060 176.117 -0.036 0.000 1.010 68 I CA -1.245 60.065 61.300 0.017 0.000 1.098 68 I CB 2.028 40.033 38.000 0.007 0.000 1.266 68 I HN 0.486 nan 8.210 nan 0.000 0.434 69 V N 6.440 126.217 119.914 -0.229 0.000 2.427 69 V HA 0.277 4.398 4.120 0.001 0.000 0.286 69 V C -0.910 175.204 176.094 0.034 0.000 1.034 69 V CA -0.670 61.532 62.300 -0.163 0.000 0.893 69 V CB 1.587 33.158 31.823 -0.421 0.000 0.982 69 V HN 0.514 nan 8.190 nan 0.000 0.452 70 Y N 3.138 123.461 120.300 0.040 0.000 2.328 70 Y HA 0.744 5.295 4.550 0.001 0.000 0.336 70 Y C 0.302 176.267 175.900 0.109 0.000 0.960 70 Y CA -0.421 57.721 58.100 0.069 0.000 1.134 70 Y CB 1.675 40.169 38.460 0.055 0.000 1.166 70 Y HN 0.707 nan 8.280 nan 0.000 0.464 71 G N 2.710 111.177 108.800 -0.554 0.000 2.566 71 G HA2 0.654 4.614 3.960 0.001 0.000 0.311 71 G HA3 0.654 4.614 3.960 0.001 0.000 0.311 71 G C -0.935 173.664 174.900 -0.502 0.000 1.322 71 G CA -0.476 44.427 45.100 -0.328 0.000 0.969 71 G HN 1.127 nan 8.290 nan 0.000 0.490 72 G N 1.612 110.277 108.800 -0.225 0.000 2.338 72 G HA2 0.653 4.613 3.960 0.001 0.000 0.295 72 G HA3 0.653 4.613 3.960 0.001 0.000 0.295 72 G C -3.418 171.505 174.900 0.038 0.000 1.461 72 G CA -0.750 44.288 45.100 -0.103 0.000 0.817 72 G HN 0.553 nan 8.290 nan 0.000 0.556 73 P HA 0.243 nan 4.420 nan 0.000 0.275 73 P C 0.052 177.408 177.300 0.093 0.000 1.227 73 P CA -0.001 63.147 63.100 0.079 0.000 0.781 73 P CB 0.983 32.731 31.700 0.079 0.000 0.906 74 N N 3.251 121.998 118.700 0.078 0.000 2.498 74 N HA -0.147 4.593 4.740 0.001 0.000 0.297 74 N C -1.890 173.661 175.510 0.069 0.000 1.338 74 N CA 0.018 53.104 53.050 0.061 0.000 0.681 74 N CB -0.914 37.603 38.487 0.050 0.000 0.952 74 N HN 0.277 nan 8.380 nan 0.000 0.524 75 P HA 0.057 nan 4.420 nan 0.000 0.234 75 P C 0.479 177.786 177.300 0.010 0.000 1.167 75 P CA 1.334 64.468 63.100 0.058 0.000 0.763 75 P CB 0.227 31.948 31.700 0.035 0.000 0.835 76 A N -1.219 121.601 122.820 -0.001 0.000 2.308 76 A HA 0.531 4.852 4.320 0.001 0.000 0.217 76 A C 1.145 178.718 177.584 -0.019 0.000 1.216 76 A CA 0.019 52.044 52.037 -0.019 0.000 0.864 76 A CB -0.511 18.473 19.000 -0.027 0.000 0.902 76 A HN 0.197 nan 8.150 nan 0.000 0.499 77 A N 0.345 123.162 122.820 -0.005 0.000 2.272 77 A HA 0.579 4.899 4.320 0.001 0.000 0.275 77 A C -1.240 176.335 177.584 -0.015 0.000 1.096 77 A CA -1.209 50.822 52.037 -0.011 0.000 0.822 77 A CB 0.073 19.076 19.000 0.006 0.000 1.088 77 A HN 0.109 nan 8.150 nan 0.000 0.495 78 P HA -0.134 nan 4.420 nan 0.000 0.216 78 P C 1.646 178.935 177.300 -0.019 0.000 1.153 78 P CA 2.111 65.199 63.100 -0.020 0.000 0.858 78 P CB 0.067 31.756 31.700 -0.019 0.000 0.789 79 G N 0.251 109.050 108.800 -0.002 0.000 2.524 79 G HA2 -0.171 3.789 3.960 0.001 0.000 0.215 79 G HA3 -0.171 3.789 3.960 0.001 0.000 0.215 79 G C -0.766 174.113 174.900 -0.035 0.000 1.239 79 G CA 1.142 46.245 45.100 0.005 0.000 0.798 79 G HN 0.228 nan 8.290 nan 0.000 0.557 80 P HA -0.071 nan 4.420 nan 0.000 0.216 80 P C 2.265 179.475 177.300 -0.149 0.000 1.150 80 P CA 1.806 64.857 63.100 -0.080 0.000 0.843 80 P CB -0.075 31.681 31.700 0.093 0.000 0.787 81 S N -0.651 115.003 115.700 -0.076 0.000 2.382 81 S HA -0.175 4.296 4.470 0.001 0.000 0.228 81 S C 1.879 176.427 174.600 -0.088 0.000 1.027 81 S CA 1.466 59.623 58.200 -0.071 0.000 0.991 81 S CB -0.607 62.567 63.200 -0.044 0.000 0.823 81 S HN 0.120 nan 8.310 nan 0.000 0.469 82 K N 2.318 122.666 120.400 -0.087 0.000 2.009 82 K HA 0.007 4.328 4.320 0.001 0.000 0.210 82 K C 1.981 178.512 176.600 -0.116 0.000 1.049 82 K CA 1.659 57.899 56.287 -0.079 0.000 0.929 82 K CB -0.766 31.698 32.500 -0.060 0.000 0.714 82 K HN 0.244 nan 8.250 nan 0.000 0.440 83 A N 0.434 123.130 122.820 -0.206 0.000 2.014 83 A HA -0.078 4.243 4.320 0.001 0.000 0.218 83 A C 2.161 179.590 177.584 -0.259 0.000 1.163 83 A CA 1.226 53.087 52.037 -0.293 0.000 0.652 83 A CB -0.443 18.186 19.000 -0.618 0.000 0.808 83 A HN 0.302 nan 8.150 nan 0.000 0.449 84 R N -0.580 119.780 120.500 -0.233 0.000 2.091 84 R HA -0.177 4.163 4.340 0.001 0.000 0.238 84 R C 2.184 178.445 176.300 -0.065 0.000 1.136 84 R CA 1.845 57.869 56.100 -0.127 0.000 0.959 84 R CB -0.156 30.095 30.300 -0.082 0.000 0.856 84 R HN 0.783 nan 8.270 nan 0.000 0.437 85 E N -0.020 120.142 120.200 -0.063 0.000 2.076 85 E HA -0.110 4.240 4.350 0.001 0.000 0.190 85 E C 2.036 178.620 176.600 -0.027 0.000 0.979 85 E CA 0.644 57.024 56.400 -0.035 0.000 0.807 85 E CB 0.076 29.757 29.700 -0.032 0.000 0.761 85 E HN 0.223 nan 8.360 nan 0.000 0.454 86 M N 0.481 120.058 119.600 -0.039 0.000 2.195 86 M HA -0.201 4.280 4.480 0.001 0.000 0.260 86 M C 2.117 178.422 176.300 0.008 0.000 1.066 86 M CA 1.295 56.585 55.300 -0.017 0.000 1.089 86 M CB -0.127 32.458 32.600 -0.025 0.000 1.377 86 M HN 0.224 nan 8.290 nan 0.000 0.411 87 L N -0.965 120.260 121.223 0.003 0.000 2.179 87 L HA -0.022 4.318 4.340 0.001 0.000 0.208 87 L C 2.724 179.622 176.870 0.047 0.000 1.096 87 L CA 0.609 55.477 54.840 0.046 0.000 0.779 87 L CB -0.759 41.328 42.059 0.047 0.000 0.922 87 L HN 0.248 nan 8.230 nan 0.000 0.443 88 A N -0.230 122.604 122.820 0.023 0.000 2.014 88 A HA -0.199 4.121 4.320 0.001 0.000 0.218 88 A C 1.763 179.353 177.584 0.009 0.000 1.163 88 A CA 1.747 53.796 52.037 0.021 0.000 0.652 88 A CB -0.384 18.625 19.000 0.014 0.000 0.808 88 A HN 0.309 nan 8.150 nan 0.000 0.449 89 D N -0.061 120.342 120.400 0.005 0.000 2.162 89 D HA 0.002 4.642 4.640 0.001 0.000 0.203 89 D C 1.626 177.916 176.300 -0.018 0.000 0.967 89 D CA 0.997 54.994 54.000 -0.006 0.000 0.840 89 D CB -0.027 40.770 40.800 -0.004 0.000 0.972 89 D HN 0.521 nan 8.370 nan 0.000 0.482 90 S N 0.242 115.941 115.700 -0.002 0.000 2.598 90 S HA -0.029 4.441 4.470 0.001 0.000 0.256 90 S C 1.151 175.671 174.600 -0.133 0.000 1.350 90 S CA -0.257 57.918 58.200 -0.042 0.000 0.984 90 S CB 0.777 64.028 63.200 0.085 0.000 0.930 90 S HN 0.326 nan 8.310 nan 0.000 0.577 91 E N -0.966 119.017 120.200 -0.361 0.000 2.489 91 E HA 0.106 4.456 4.350 0.001 0.000 0.193 91 E C -0.793 175.586 176.600 -0.369 0.000 1.057 91 E CA -0.078 56.087 56.400 -0.393 0.000 0.866 91 E CB -0.318 29.083 29.700 -0.498 0.000 0.916 91 E HN 0.692 nan 8.360 nan 0.000 0.500 92 Y N 1.539 121.856 120.300 0.027 0.000 2.323 92 Y HA 0.391 4.942 4.550 0.001 0.000 0.331 92 Y C -2.125 173.807 175.900 0.053 0.000 1.092 92 Y CA -3.460 54.663 58.100 0.040 0.000 1.150 92 Y CB 0.451 38.939 38.460 0.046 0.000 1.200 92 Y HN -0.102 nan 8.280 nan 0.000 0.472 93 P HA 0.384 nan 4.420 nan 0.000 0.271 93 P C -1.027 176.373 177.300 0.167 0.000 1.216 93 P CA -0.086 63.110 63.100 0.160 0.000 0.776 93 P CB 0.930 32.732 31.700 0.170 0.000 0.881 94 A N 2.113 124.990 122.820 0.096 0.000 2.556 94 A HA 0.715 5.036 4.320 0.001 0.000 0.294 94 A C -1.306 176.295 177.584 0.027 0.000 1.091 94 A CA -0.571 51.507 52.037 0.069 0.000 0.704 94 A CB 1.349 20.408 19.000 0.099 0.000 1.300 94 A HN 0.305 nan 8.150 nan 0.000 0.406 95 V N 2.052 121.977 119.914 0.019 0.000 2.735 95 V HA 0.484 4.604 4.120 0.001 0.000 0.310 95 V C -0.890 175.301 176.094 0.161 0.000 1.061 95 V CA -0.570 61.771 62.300 0.068 0.000 0.913 95 V CB 1.808 33.677 31.823 0.078 0.000 1.005 95 V HN 0.695 nan 8.190 nan 0.000 0.428 96 I N 4.904 125.598 120.570 0.207 0.000 2.355 96 I HA 0.427 4.597 4.170 0.001 0.000 0.288 96 I C -0.445 175.801 176.117 0.216 0.000 0.999 96 I CA -0.584 60.864 61.300 0.247 0.000 1.163 96 I CB 1.363 39.505 38.000 0.237 0.000 1.316 96 I HN 0.397 nan 8.210 nan 0.000 0.454 97 I N 5.840 126.519 120.570 0.182 0.000 2.304 97 I HA 0.644 4.814 4.170 0.001 0.000 0.291 97 I C 0.634 176.808 176.117 0.095 0.000 1.018 97 I CA 0.395 61.764 61.300 0.115 0.000 1.260 97 I CB 1.314 39.375 38.000 0.101 0.000 1.390 97 I HN 0.699 nan 8.210 nan 0.000 0.475 98 G N 4.485 113.336 108.800 0.085 0.000 2.687 98 G HA2 0.562 4.522 3.960 0.001 0.000 0.291 98 G HA3 0.562 4.522 3.960 0.001 0.000 0.291 98 G C -1.442 173.492 174.900 0.056 0.000 1.420 98 G CA -0.675 44.468 45.100 0.071 0.000 0.796 98 G HN 0.455 nan 8.290 nan 0.000 0.485 99 D N -0.658 119.774 120.400 0.052 0.000 2.507 99 D HA 0.522 5.162 4.640 0.001 0.000 0.280 99 D C 1.737 178.055 176.300 0.030 0.000 1.219 99 D CA 0.147 54.176 54.000 0.048 0.000 1.085 99 D CB 0.323 41.159 40.800 0.060 0.000 1.134 99 D HN 0.567 nan 8.370 nan 0.000 0.583 100 A N -0.716 122.123 122.820 0.031 0.000 1.933 100 A HA -0.034 4.287 4.320 0.001 0.000 0.218 100 A C -0.497 177.092 177.584 0.008 0.000 1.175 100 A CA 1.223 53.270 52.037 0.018 0.000 0.628 100 A CB -1.795 17.221 19.000 0.026 0.000 0.814 100 A HN 0.499 nan 8.150 nan 0.000 0.444 101 P HA -0.052 nan 4.420 nan 0.000 0.234 101 P C 1.109 178.403 177.300 -0.009 0.000 1.162 101 P CA 1.462 64.570 63.100 0.013 0.000 0.759 101 P CB -0.242 31.477 31.700 0.032 0.000 0.813 102 G N -1.514 107.272 108.800 -0.024 0.000 3.088 102 G HA2 -0.007 3.954 3.960 0.001 0.000 0.217 102 G HA3 -0.007 3.954 3.960 0.001 0.000 0.217 102 G C 1.148 175.979 174.900 -0.115 0.000 1.159 102 G CA -0.121 44.942 45.100 -0.062 0.000 0.760 102 G HN 0.230 nan 8.290 nan 0.000 0.550 103 L N -0.011 121.159 121.223 -0.088 0.000 2.291 103 L HA 0.024 4.365 4.340 0.001 0.000 0.214 103 L C 2.697 179.519 176.870 -0.081 0.000 1.120 103 L CA 0.713 55.494 54.840 -0.098 0.000 0.799 103 L CB -0.106 41.922 42.059 -0.051 0.000 0.925 103 L HN 0.163 nan 8.230 nan 0.000 0.446 104 K N 0.044 120.408 120.400 -0.060 0.000 2.103 104 K HA -0.126 4.195 4.320 0.001 0.000 0.207 104 K C 1.434 178.000 176.600 -0.056 0.000 1.048 104 K CA 1.549 57.809 56.287 -0.046 0.000 0.930 104 K CB -0.112 32.367 32.500 -0.036 0.000 0.716 104 K HN 0.345 nan 8.250 nan 0.000 0.444 105 V N -1.324 118.542 119.914 -0.079 0.000 3.099 105 V HA 0.192 4.313 4.120 0.001 0.000 0.356 105 V C 1.464 177.476 176.094 -0.136 0.000 1.364 105 V CA -0.259 61.992 62.300 -0.082 0.000 1.229 105 V CB 0.153 31.935 31.823 -0.068 0.000 1.227 105 V HN 0.100 nan 8.190 nan 0.000 0.493 106 K N 0.866 121.163 120.400 -0.171 0.000 1.984 106 K HA -0.175 4.145 4.320 0.001 0.000 0.209 106 K C 1.697 178.246 176.600 -0.084 0.000 1.046 106 K CA 2.164 58.289 56.287 -0.270 0.000 0.934 106 K CB -0.151 32.226 32.500 -0.206 0.000 0.717 106 K HN 0.485 nan 8.250 nan 0.000 0.438 107 D N 0.666 121.052 120.400 -0.023 0.000 2.149 107 D HA -0.199 4.441 4.640 0.001 0.000 0.198 107 D C 1.821 178.138 176.300 0.028 0.000 0.990 107 D CA 1.184 55.198 54.000 0.024 0.000 0.839 107 D CB -0.046 40.762 40.800 0.013 0.000 0.948 107 D HN 0.476 nan 8.370 nan 0.000 0.460 108 E N 0.063 120.264 120.200 0.001 0.000 2.110 108 E HA -0.149 4.202 4.350 0.001 0.000 0.193 108 E C 2.114 178.730 176.600 0.028 0.000 0.988 108 E CA 0.733 57.136 56.400 0.006 0.000 0.804 108 E CB 0.022 29.715 29.700 -0.013 0.000 0.745 108 E HN 0.218 nan 8.360 nan 0.000 0.458 109 M N 0.236 119.857 119.600 0.034 0.000 2.254 109 M HA -0.089 4.392 4.480 0.001 0.000 0.265 109 M C 1.761 178.169 176.300 0.180 0.000 1.066 109 M CA 1.163 56.526 55.300 0.105 0.000 1.123 109 M CB 0.008 32.673 32.600 0.110 0.000 1.388 109 M HN 0.091 nan 8.290 nan 0.000 0.425 110 E N -0.001 120.318 120.200 0.199 0.000 2.347 110 E HA -0.185 4.166 4.350 0.001 0.000 0.196 110 E C 1.727 178.377 176.600 0.083 0.000 1.008 110 E CA 0.732 57.230 56.400 0.164 0.000 0.852 110 E CB 0.030 29.827 29.700 0.161 0.000 0.783 110 E HN 0.559 nan 8.360 nan 0.000 0.505 111 E N 1.027 121.267 120.200 0.066 0.000 2.162 111 E HA -0.079 4.272 4.350 0.001 0.000 0.193 111 E C 1.727 178.348 176.600 0.036 0.000 0.953 111 E CA 0.050 56.474 56.400 0.040 0.000 0.849 111 E CB 0.214 29.932 29.700 0.029 0.000 0.810 111 E HN 0.148 nan 8.360 nan 0.000 0.470 112 Q N -0.184 119.640 119.800 0.040 0.000 2.443 112 Q HA -0.079 4.262 4.340 0.001 0.000 0.213 112 Q C 0.910 176.932 176.000 0.036 0.000 0.982 112 Q CA 0.898 56.721 55.803 0.033 0.000 0.894 112 Q CB 0.008 28.766 28.738 0.035 0.000 0.947 112 Q HN 0.535 nan 8.270 nan 0.000 0.480 113 G N 0.257 109.084 108.800 0.044 0.000 2.137 113 G HA2 -0.261 3.700 3.960 0.001 0.000 0.237 113 G HA3 -0.261 3.700 3.960 0.001 0.000 0.237 113 G C -0.120 174.806 174.900 0.043 0.000 1.002 113 G CA -0.175 44.947 45.100 0.036 0.000 0.702 113 G HN 0.220 nan 8.290 nan 0.000 0.515 114 L N 0.338 121.604 121.223 0.071 0.000 2.357 114 L HA 0.700 5.040 4.340 0.001 0.000 0.273 114 L C 1.218 178.135 176.870 0.078 0.000 1.080 114 L CA -0.394 54.499 54.840 0.088 0.000 0.803 114 L CB 1.457 43.589 42.059 0.122 0.000 1.174 114 L HN 0.192 nan 8.230 nan 0.000 0.443 115 G N 0.969 109.787 108.800 0.030 0.000 2.437 115 G HA2 0.588 4.548 3.960 0.001 0.000 0.319 115 G HA3 0.588 4.548 3.960 0.001 0.000 0.319 115 G C -1.508 173.401 174.900 0.016 0.000 1.158 115 G CA -0.211 44.836 45.100 -0.088 0.000 0.899 115 G HN 0.648 nan 8.290 nan 0.000 0.502 116 Y N -1.545 118.758 120.300 0.004 0.000 2.592 116 Y HA 0.701 5.251 4.550 0.001 0.000 0.334 116 Y C -1.237 174.649 175.900 -0.024 0.000 1.136 116 Y CA -1.634 56.471 58.100 0.008 0.000 1.042 116 Y CB 1.412 39.885 38.460 0.022 0.000 1.325 116 Y HN 0.420 nan 8.280 nan 0.000 0.457 117 I N 4.109 124.802 120.570 0.206 0.000 2.439 117 I HA 0.369 4.539 4.170 0.001 0.000 0.285 117 I C -1.225 174.969 176.117 0.128 0.000 1.021 117 I CA -0.726 60.630 61.300 0.092 0.000 1.091 117 I CB 1.864 39.807 38.000 -0.094 0.000 1.242 117 I HN 0.528 nan 8.210 nan 0.000 0.439 118 L N 7.029 128.337 121.223 0.141 0.000 2.280 118 L HA 0.482 4.823 4.340 0.001 0.000 0.287 118 L C -0.454 176.451 176.870 0.058 0.000 1.023 118 L CA -0.864 54.025 54.840 0.081 0.000 0.819 118 L CB 1.712 43.801 42.059 0.050 0.000 1.212 118 L HN 0.283 nan 8.230 nan 0.000 0.420 119 V N 4.685 124.630 119.914 0.052 0.000 2.320 119 V HA 0.167 4.287 4.120 0.001 0.000 0.265 119 V C 1.116 177.236 176.094 0.044 0.000 1.048 119 V CA -0.580 61.750 62.300 0.050 0.000 0.865 119 V CB 0.766 32.629 31.823 0.067 0.000 1.043 119 V HN 0.717 nan 8.190 nan 0.000 0.474 120 K N 5.722 126.143 120.400 0.036 0.000 2.002 120 K HA -0.065 4.255 4.320 0.001 0.000 0.209 120 K C -0.469 176.150 176.600 0.032 0.000 1.048 120 K CA 1.383 57.689 56.287 0.032 0.000 0.930 120 K CB -1.072 31.443 32.500 0.025 0.000 0.714 120 K HN 0.529 nan 8.250 nan 0.000 0.438 121 P HA -0.106 nan 4.420 nan 0.000 0.236 121 P C -0.145 177.167 177.300 0.021 0.000 1.172 121 P CA 0.802 63.910 63.100 0.013 0.000 0.759 121 P CB -0.144 31.551 31.700 -0.008 0.000 0.843 122 D N 0.880 121.305 120.400 0.042 0.000 2.631 122 D HA 0.271 4.911 4.640 0.001 0.000 0.227 122 D C -0.108 176.245 176.300 0.088 0.000 1.146 122 D CA -0.353 53.685 54.000 0.064 0.000 1.009 122 D CB -0.190 40.658 40.800 0.080 0.000 1.057 122 D HN -0.001 nan 8.370 nan 0.000 0.509 123 A N 3.286 126.169 122.820 0.105 0.000 2.386 123 A HA 0.306 4.627 4.320 0.001 0.000 0.248 123 A C 0.657 178.338 177.584 0.162 0.000 1.082 123 A CA -0.516 51.597 52.037 0.127 0.000 0.789 123 A CB 0.467 19.544 19.000 0.128 0.000 1.025 123 A HN 0.663 nan 8.150 nan 0.000 0.490 124 M N 2.302 121.959 119.600 0.095 0.000 2.238 124 M HA 0.367 4.848 4.480 0.001 0.000 0.347 124 M C -0.824 175.429 176.300 -0.079 0.000 1.173 124 M CA -0.618 54.711 55.300 0.047 0.000 1.147 124 M CB 0.133 32.766 32.600 0.054 0.000 1.547 124 M HN 0.562 nan 8.290 nan 0.000 0.455 125 L N 3.776 124.865 121.223 -0.224 0.000 2.418 125 L HA 0.574 4.915 4.340 0.001 0.000 0.265 125 L C 0.640 177.410 176.870 -0.167 0.000 1.143 125 L CA -0.567 53.929 54.840 -0.572 0.000 0.809 125 L CB -0.613 41.005 42.059 -0.735 0.000 1.124 125 L HN 0.748 nan 8.230 nan 0.000 0.456 126 G N 1.118 109.964 108.800 0.076 0.000 2.778 126 G HA2 0.420 4.380 3.960 0.001 0.000 0.287 126 G HA3 0.420 4.380 3.960 0.001 0.000 0.287 126 G C 0.232 175.126 174.900 -0.009 0.000 0.747 126 G CA 0.040 45.140 45.100 0.000 0.000 1.961 126 G HN 1.060 nan 8.290 nan 0.000 0.539 127 A N 4.071 126.846 122.820 -0.076 0.000 2.415 127 A HA 0.648 4.968 4.320 0.001 0.000 0.309 127 A C 0.572 178.102 177.584 -0.090 0.000 1.356 127 A CA -0.511 51.493 52.037 -0.055 0.000 0.998 127 A CB 0.296 19.268 19.000 -0.048 0.000 1.145 127 A HN 0.455 nan 8.150 nan 0.000 0.545 128 R N 2.429 122.913 120.500 -0.028 0.000 2.855 128 R HA 0.177 4.517 4.340 0.001 0.000 0.261 128 R C 1.029 177.361 176.300 0.054 0.000 1.826 128 R CA -0.447 55.624 56.100 -0.048 0.000 1.435 128 R CB 0.222 30.476 30.300 -0.077 0.000 1.383 128 R HN 1.062 nan 8.270 nan 0.000 0.583 129 R N 1.249 121.764 120.500 0.025 0.000 2.459 129 R HA -0.355 3.986 4.340 0.001 0.000 0.216 129 R C 0.392 176.732 176.300 0.067 0.000 0.939 129 R CA 2.935 59.058 56.100 0.038 0.000 0.742 129 R CB -0.008 30.315 30.300 0.039 0.000 0.901 129 R HN 0.411 nan 8.270 nan 0.000 0.382 130 E N -1.359 118.915 120.200 0.124 0.000 2.331 130 E HA -0.150 4.200 4.350 0.001 0.000 0.199 130 E C 1.198 177.903 176.600 0.176 0.000 1.008 130 E CA 1.589 58.072 56.400 0.137 0.000 0.843 130 E CB -0.125 29.678 29.700 0.172 0.000 0.761 130 E HN 0.497 nan 8.360 nan 0.000 0.507 131 F N -0.813 119.127 119.950 -0.016 0.000 2.362 131 F HA 0.251 4.778 4.527 0.001 0.000 0.264 131 F C 0.198 175.946 175.800 -0.088 0.000 0.905 131 F CA -0.558 57.404 58.000 -0.064 0.000 1.142 131 F CB 0.028 38.967 39.000 -0.102 0.000 1.250 131 F HN -0.113 nan 8.300 nan 0.000 0.771 132 L N 3.882 124.991 121.223 -0.190 0.000 2.505 132 L HA 0.173 4.514 4.340 0.001 0.000 0.279 132 L C 0.101 176.873 176.870 -0.164 0.000 1.211 132 L CA -0.129 54.544 54.840 -0.278 0.000 1.059 132 L CB -1.420 40.585 42.059 -0.090 0.000 1.340 132 L HN 0.338 nan 8.230 nan 0.000 0.447 133 D N 3.347 123.629 120.400 -0.197 0.000 2.478 133 D HA 0.238 4.879 4.640 0.001 0.000 0.269 133 D C -1.987 174.265 176.300 -0.079 0.000 1.232 133 D CA -1.589 52.347 54.000 -0.106 0.000 1.059 133 D CB 0.247 40.988 40.800 -0.099 0.000 1.104 133 D HN 0.143 nan 8.370 nan 0.000 0.566 134 P HA -0.123 nan 4.420 nan 0.000 0.215 134 P C 1.791 179.078 177.300 -0.022 0.000 1.157 134 P CA 0.855 63.940 63.100 -0.024 0.000 0.868 134 P CB 0.131 31.823 31.700 -0.014 0.000 0.788 135 V N 0.022 119.914 119.914 -0.035 0.000 2.295 135 V HA -0.252 3.869 4.120 0.001 0.000 0.246 135 V C 2.543 178.621 176.094 -0.027 0.000 1.049 135 V CA 2.194 64.478 62.300 -0.027 0.000 1.024 135 V CB -1.160 30.642 31.823 -0.034 0.000 0.648 135 V HN 0.135 nan 8.190 nan 0.000 0.447 136 E N -0.178 119.970 120.200 -0.086 0.000 2.118 136 E HA -0.252 4.099 4.350 0.001 0.000 0.195 136 E C 2.114 178.741 176.600 0.044 0.000 0.992 136 E CA 1.609 57.947 56.400 -0.103 0.000 0.804 136 E CB -0.371 29.093 29.700 -0.395 0.000 0.741 136 E HN 0.431 nan 8.360 nan 0.000 0.458 137 M N 0.002 119.619 119.600 0.028 0.000 2.067 137 M HA -0.153 4.327 4.480 0.001 0.000 0.260 137 M C 2.132 178.513 176.300 0.134 0.000 1.069 137 M CA 2.041 57.401 55.300 0.099 0.000 1.117 137 M CB -0.702 31.927 32.600 0.048 0.000 1.334 137 M HN 0.236 nan 8.290 nan 0.000 0.407 138 A N 0.882 123.748 122.820 0.077 0.000 1.883 138 A HA -0.189 4.131 4.320 0.001 0.000 0.217 138 A C 2.110 179.740 177.584 0.076 0.000 1.186 138 A CA 1.856 53.932 52.037 0.066 0.000 0.624 138 A CB -1.052 17.970 19.000 0.037 0.000 0.822 138 A HN 0.611 nan 8.150 nan 0.000 0.444 139 I N -1.990 118.627 120.570 0.080 0.000 2.118 139 I HA -0.338 3.833 4.170 0.001 0.000 0.241 139 I C 2.500 178.673 176.117 0.094 0.000 1.070 139 I CA 2.295 63.642 61.300 0.079 0.000 1.327 139 I CB -0.584 37.469 38.000 0.089 0.000 1.034 139 I HN 0.560 nan 8.210 nan 0.000 0.405 140 Y N 2.288 122.614 120.300 0.043 0.000 2.114 140 Y HA -0.333 4.218 4.550 0.001 0.000 0.282 140 Y C 2.228 178.102 175.900 -0.045 0.000 1.165 140 Y CA 2.291 60.368 58.100 -0.039 0.000 1.148 140 Y CB -0.505 37.896 38.460 -0.098 0.000 0.972 140 Y HN 0.225 nan 8.280 nan 0.000 0.504 141 N N 0.052 118.785 118.700 0.055 0.000 2.309 141 N HA -0.102 4.639 4.740 0.001 0.000 0.182 141 N C 1.861 177.332 175.510 -0.065 0.000 1.018 141 N CA 1.079 54.123 53.050 -0.011 0.000 0.876 141 N CB -0.419 38.122 38.487 0.089 0.000 0.972 141 N HN 0.508 nan 8.380 nan 0.000 0.434 142 A N 1.079 123.871 122.820 -0.048 0.000 1.855 142 A HA -0.152 4.168 4.320 0.001 0.000 0.215 142 A C 1.651 179.180 177.584 -0.092 0.000 1.191 142 A CA 1.593 53.606 52.037 -0.041 0.000 0.613 142 A CB -0.488 18.501 19.000 -0.017 0.000 0.829 142 A HN 0.116 nan 8.150 nan 0.000 0.442 143 D N -0.315 119.996 120.400 -0.148 0.000 2.117 143 D HA -0.140 4.501 4.640 0.001 0.000 0.197 143 D C 1.834 177.991 176.300 -0.239 0.000 0.987 143 D CA 1.357 55.246 54.000 -0.184 0.000 0.829 143 D CB -0.502 40.172 40.800 -0.211 0.000 0.961 143 D HN 0.332 nan 8.370 nan 0.000 0.460 144 L N 0.467 121.480 121.223 -0.350 0.000 2.083 144 L HA -0.056 4.284 4.340 0.001 0.000 0.209 144 L C 2.207 178.962 176.870 -0.192 0.000 1.083 144 L CA 1.444 56.099 54.840 -0.309 0.000 0.752 144 L CB -0.629 41.211 42.059 -0.365 0.000 0.899 144 L HN -0.002 nan 8.230 nan 0.000 0.433 145 M N -0.836 118.691 119.600 -0.121 0.000 2.086 145 M HA -0.278 4.203 4.480 0.001 0.000 0.261 145 M C 2.302 178.508 176.300 -0.157 0.000 1.067 145 M CA 2.168 57.435 55.300 -0.054 0.000 1.116 145 M CB -0.115 32.510 32.600 0.042 0.000 1.348 145 M HN 0.260 nan 8.290 nan 0.000 0.407 146 K N -0.152 120.173 120.400 -0.124 0.000 2.009 146 K HA -0.125 4.195 4.320 0.001 0.000 0.210 146 K C 1.504 178.005 176.600 -0.165 0.000 1.049 146 K CA 2.066 58.284 56.287 -0.116 0.000 0.929 146 K CB -0.712 31.739 32.500 -0.081 0.000 0.714 146 K HN 0.282 nan 8.250 nan 0.000 0.440 147 V N 1.337 121.146 119.914 -0.174 0.000 2.252 147 V HA -0.294 3.827 4.120 0.001 0.000 0.249 147 V C 2.316 178.267 176.094 -0.238 0.000 1.056 147 V CA 2.157 64.356 62.300 -0.168 0.000 1.022 147 V CB -0.474 31.255 31.823 -0.156 0.000 0.641 147 V HN 0.342 nan 8.190 nan 0.000 0.445 148 L N -0.538 120.448 121.223 -0.395 0.000 2.156 148 L HA -0.081 4.260 4.340 0.001 0.000 0.208 148 L C 2.616 178.938 176.870 -0.914 0.000 1.095 148 L CA 1.282 55.730 54.840 -0.652 0.000 0.770 148 L CB -0.769 40.773 42.059 -0.861 0.000 0.914 148 L HN 0.368 nan 8.230 nan 0.000 0.439 149 A N 0.303 122.628 122.820 -0.826 0.000 1.843 149 A HA -0.007 4.314 4.320 0.001 0.000 0.213 149 A C 2.478 179.963 177.584 -0.164 0.000 1.202 149 A CA 1.293 53.054 52.037 -0.460 0.000 0.607 149 A CB -0.772 18.127 19.000 -0.168 0.000 0.847 149 A HN 0.313 nan 8.150 nan 0.000 0.445 150 A N -0.290 122.471 122.820 -0.099 0.000 2.121 150 A HA -0.019 4.302 4.320 0.001 0.000 0.218 150 A C 2.207 179.886 177.584 0.158 0.000 1.154 150 A CA 2.206 54.260 52.037 0.028 0.000 0.679 150 A CB -1.105 17.908 19.000 0.022 0.000 0.795 150 A HN 0.715 nan 8.150 nan 0.000 0.458 151 T N -4.914 109.692 114.554 0.086 0.000 3.054 151 T HA 0.386 4.736 4.350 0.001 0.000 0.259 151 T C 1.471 176.297 174.700 0.209 0.000 1.092 151 T CA 1.225 63.474 62.100 0.249 0.000 1.121 151 T CB 0.180 69.093 68.868 0.075 0.000 0.912 151 T HN 1.526 nan 8.240 nan 0.000 0.489 152 G N 0.137 108.937 108.800 0.001 0.000 2.192 152 G HA2 -0.256 3.704 3.960 0.001 0.000 0.193 152 G HA3 -0.256 3.704 3.960 0.001 0.000 0.193 152 G C 0.878 175.760 174.900 -0.030 0.000 0.999 152 G CA 0.074 45.127 45.100 -0.079 0.000 0.659 152 G HN 0.423 nan 8.290 nan 0.000 0.503 153 V N 0.799 120.691 119.914 -0.038 0.000 2.332 153 V HA -0.104 4.016 4.120 0.001 0.000 0.248 153 V C 2.391 178.574 176.094 0.149 0.000 1.055 153 V CA 2.393 64.697 62.300 0.008 0.000 1.038 153 V CB -0.719 31.075 31.823 -0.047 0.000 0.651 153 V HN 0.521 nan 8.190 nan 0.000 0.450 154 F N -0.437 119.494 119.950 -0.031 0.000 2.234 154 F HA -0.147 4.381 4.527 0.001 0.000 0.299 154 F C 2.753 178.527 175.800 -0.043 0.000 1.087 154 F CA 1.077 59.055 58.000 -0.037 0.000 1.340 154 F CB -0.143 38.841 39.000 -0.026 0.000 1.031 154 F HN 0.028 nan 8.300 nan 0.000 0.500 155 R N 0.559 121.142 120.500 0.139 0.000 2.115 155 R HA -0.115 4.225 4.340 0.001 0.000 0.230 155 R C 1.982 178.298 176.300 0.026 0.000 1.111 155 R CA 1.050 57.178 56.100 0.046 0.000 0.976 155 R CB -0.230 30.061 30.300 -0.015 0.000 0.870 155 R HN 0.122 nan 8.270 nan 0.000 0.445 156 V N 0.109 120.037 119.914 0.023 0.000 2.427 156 V HA -0.188 3.933 4.120 0.001 0.000 0.248 156 V C 2.320 178.400 176.094 -0.025 0.000 1.051 156 V CA 1.330 63.630 62.300 -0.001 0.000 1.048 156 V CB -0.171 31.652 31.823 -0.000 0.000 0.666 156 V HN 0.135 nan 8.190 nan 0.000 0.456 157 V N 0.021 119.923 119.914 -0.020 0.000 2.270 157 V HA -0.270 3.851 4.120 0.001 0.000 0.245 157 V C 2.549 178.566 176.094 -0.129 0.000 1.043 157 V CA 2.217 64.436 62.300 -0.135 0.000 1.014 157 V CB -0.715 31.038 31.823 -0.117 0.000 0.645 157 V HN 0.585 nan 8.190 nan 0.000 0.447 158 Q N 0.557 120.350 119.800 -0.012 0.000 2.112 158 Q HA -0.288 4.053 4.340 0.001 0.000 0.206 158 Q C 2.097 178.170 176.000 0.121 0.000 0.987 158 Q CA 2.325 58.175 55.803 0.079 0.000 0.858 158 Q CB -0.227 28.549 28.738 0.064 0.000 0.905 158 Q HN 0.753 nan 8.270 nan 0.000 0.420 159 E N -0.091 120.149 120.200 0.067 0.000 2.204 159 E HA -0.133 4.218 4.350 0.001 0.000 0.194 159 E C 1.884 178.528 176.600 0.072 0.000 0.989 159 E CA 0.778 57.224 56.400 0.077 0.000 0.824 159 E CB -0.059 29.664 29.700 0.038 0.000 0.756 159 E HN 0.485 nan 8.360 nan 0.000 0.477 160 A N 0.866 123.695 122.820 0.015 0.000 1.872 160 A HA -0.074 4.246 4.320 0.001 0.000 0.214 160 A C 1.871 179.527 177.584 0.120 0.000 1.187 160 A CA 0.796 52.824 52.037 -0.016 0.000 0.614 160 A CB -0.686 18.213 19.000 -0.167 0.000 0.826 160 A HN 0.227 nan 8.150 nan 0.000 0.442 161 F N -0.350 119.619 119.950 0.032 0.000 2.502 161 F HA -0.103 4.424 4.527 0.001 0.000 0.298 161 F C 1.529 177.420 175.800 0.153 0.000 1.111 161 F CA 0.296 58.331 58.000 0.059 0.000 1.445 161 F CB 0.202 39.261 39.000 0.099 0.000 1.081 161 F HN 0.241 nan 8.300 nan 0.000 0.558 162 D N -0.266 120.330 120.400 0.327 0.000 2.301 162 D HA -0.104 4.537 4.640 0.001 0.000 0.206 162 D C 1.862 178.273 176.300 0.185 0.000 0.979 162 D CA 0.596 54.748 54.000 0.252 0.000 0.874 162 D CB -0.162 40.793 40.800 0.259 0.000 0.968 162 D HN 0.298 nan 8.370 nan 0.000 0.510 163 E N -0.002 120.293 120.200 0.159 0.000 2.274 163 E HA -0.098 4.252 4.350 0.001 0.000 0.194 163 E C 1.769 178.442 176.600 0.122 0.000 0.996 163 E CA 0.277 56.744 56.400 0.112 0.000 0.840 163 E CB 0.197 29.944 29.700 0.077 0.000 0.772 163 E HN 0.059 nan 8.360 nan 0.000 0.491 164 L N 0.385 121.709 121.223 0.169 0.000 2.249 164 L HA 0.094 4.435 4.340 0.001 0.000 0.207 164 L C 1.874 178.934 176.870 0.317 0.000 1.090 164 L CA 0.957 55.910 54.840 0.189 0.000 0.802 164 L CB -0.003 42.110 42.059 0.090 0.000 0.947 164 L HN 0.144 nan 8.230 nan 0.000 0.453 165 I N -0.402 120.370 120.570 0.335 0.000 2.614 165 I HA -0.173 3.997 4.170 0.001 0.000 0.258 165 I C 1.966 178.161 176.117 0.131 0.000 1.189 165 I CA 0.551 62.008 61.300 0.262 0.000 1.462 165 I CB -0.144 37.992 38.000 0.227 0.000 1.092 165 I HN 0.301 nan 8.210 nan 0.000 0.442 166 E N 0.717 120.986 120.200 0.116 0.000 2.112 166 E HA -0.117 4.233 4.350 0.001 0.000 0.190 166 E C 2.055 178.692 176.600 0.063 0.000 0.979 166 E CA 0.799 57.240 56.400 0.068 0.000 0.814 166 E CB -0.107 29.629 29.700 0.060 0.000 0.762 166 E HN 0.266 nan 8.360 nan 0.000 0.460 167 K N 0.606 121.059 120.400 0.088 0.000 2.217 167 K HA 0.106 4.427 4.320 0.001 0.000 0.202 167 K C 1.905 178.552 176.600 0.078 0.000 1.051 167 K CA 0.825 57.157 56.287 0.076 0.000 0.952 167 K CB -0.185 32.365 32.500 0.083 0.000 0.736 167 K HN 0.062 nan 8.250 nan 0.000 0.453 168 A N 1.526 124.410 122.820 0.107 0.000 1.969 168 A HA -0.130 4.191 4.320 0.001 0.000 0.218 168 A C 1.908 179.489 177.584 -0.005 0.000 1.169 168 A CA 1.257 53.329 52.037 0.058 0.000 0.635 168 A CB -0.219 18.788 19.000 0.012 0.000 0.810 168 A HN 0.235 nan 8.150 nan 0.000 0.445 169 K N -0.087 120.314 120.400 0.001 0.000 2.362 169 K HA -0.057 4.263 4.320 0.001 0.000 0.200 169 K C 0.649 177.242 176.600 -0.012 0.000 1.046 169 K CA 0.920 57.195 56.287 -0.019 0.000 0.952 169 K CB 0.085 32.578 32.500 -0.012 0.000 0.753 169 K HN 0.376 nan 8.250 nan 0.000 0.466 170 E N 0.675 120.877 120.200 0.004 0.000 2.465 170 E HA -0.029 4.321 4.350 0.001 0.000 0.191 170 E C -0.573 176.029 176.600 0.002 0.000 1.053 170 E CA 0.222 56.624 56.400 0.004 0.000 0.869 170 E CB -0.080 29.628 29.700 0.014 0.000 0.977 170 E HN 0.184 nan 8.360 nan 0.000 0.483 171 D N 1.412 121.809 120.400 -0.004 0.000 2.733 171 D HA -0.205 4.435 4.640 0.001 0.000 0.232 171 D C -0.825 175.481 176.300 0.009 0.000 1.161 171 D CA 0.992 54.988 54.000 -0.006 0.000 0.653 171 D CB -0.772 40.018 40.800 -0.018 0.000 1.052 171 D HN 0.249 nan 8.370 nan 0.000 0.424 172 E N 0.011 120.225 120.200 0.023 0.000 2.908 172 E HA 0.299 4.650 4.350 0.001 0.000 0.291 172 E C -0.440 176.187 176.600 0.045 0.000 1.154 172 E CA -0.255 56.161 56.400 0.027 0.000 0.784 172 E CB 0.938 30.649 29.700 0.019 0.000 1.500 172 E HN 0.247 nan 8.360 nan 0.000 0.382 173 I N 2.871 123.478 120.570 0.062 0.000 2.317 173 I HA 0.114 4.285 4.170 0.001 0.000 0.286 173 I C 0.372 176.523 176.117 0.056 0.000 1.119 173 I CA -0.391 60.959 61.300 0.083 0.000 1.228 173 I CB 0.159 38.248 38.000 0.150 0.000 1.476 173 I HN 0.307 nan 8.210 nan 0.000 0.514 174 S N 2.620 118.342 115.700 0.036 0.000 2.593 174 S HA 0.164 4.635 4.470 0.001 0.000 0.269 174 S C 0.918 175.528 174.600 0.015 0.000 1.334 174 S CA -0.663 57.550 58.200 0.022 0.000 1.015 174 S CB 1.075 64.284 63.200 0.015 0.000 0.912 174 S HN 0.557 nan 8.310 nan 0.000 0.541 175 E N 0.872 121.078 120.200 0.009 0.000 2.510 175 E HA -0.116 4.234 4.350 0.001 0.000 0.202 175 E C 0.725 177.316 176.600 -0.014 0.000 1.072 175 E CA 0.518 56.917 56.400 -0.001 0.000 0.883 175 E CB -0.304 29.398 29.700 0.003 0.000 0.818 175 E HN 0.546 nan 8.360 nan 0.000 0.548 176 N N 0.633 119.328 118.700 -0.008 0.000 2.325 176 N HA -0.040 4.701 4.740 0.001 0.000 0.182 176 N C 0.409 175.910 175.510 -0.015 0.000 1.088 176 N CA 0.505 53.547 53.050 -0.014 0.000 0.879 176 N CB 0.424 38.908 38.487 -0.005 0.000 0.983 176 N HN 0.121 nan 8.380 nan 0.000 0.471 177 D N 0.455 120.851 120.400 -0.007 0.000 2.349 177 D HA 0.159 4.800 4.640 0.001 0.000 0.214 177 D C 0.456 176.746 176.300 -0.017 0.000 1.063 177 D CA 0.047 54.047 54.000 0.001 0.000 0.847 177 D CB 0.728 41.544 40.800 0.026 0.000 0.933 177 D HN 0.152 nan 8.370 nan 0.000 0.513 178 L N 2.763 123.962 121.223 -0.040 0.000 2.326 178 L HA 0.288 4.629 4.340 0.001 0.000 0.278 178 L C -1.926 174.872 176.870 -0.119 0.000 1.092 178 L CA -1.674 53.121 54.840 -0.075 0.000 0.810 178 L CB 0.890 42.907 42.059 -0.069 0.000 1.153 178 L HN -0.179 nan 8.230 nan 0.000 0.439 179 P HA 0.134 nan 4.420 nan 0.000 0.275 179 P C -1.326 175.766 177.300 -0.346 0.000 1.228 179 P CA -0.429 62.564 63.100 -0.179 0.000 0.786 179 P CB 0.830 32.445 31.700 -0.141 0.000 0.927 180 K N 2.522 122.688 120.400 -0.390 0.000 2.992 180 K HA 0.393 4.713 4.320 0.001 0.000 0.178 180 K C -0.604 175.821 176.600 -0.291 0.000 1.122 180 K CA -0.222 55.620 56.287 -0.743 0.000 0.926 180 K CB 0.591 32.715 32.500 -0.627 0.000 1.121 180 K HN 0.378 nan 8.250 nan 0.000 0.610 181 L N 1.042 122.195 121.223 -0.116 0.000 2.331 181 L HA 0.589 4.930 4.340 0.001 0.000 0.275 181 L C -0.400 176.563 176.870 0.154 0.000 1.022 181 L CA -1.311 53.547 54.840 0.030 0.000 0.812 181 L CB 2.070 44.117 42.059 -0.020 0.000 1.257 181 L HN 0.025 nan 8.230 nan 0.000 0.435 182 V N 4.271 124.250 119.914 0.108 0.000 2.385 182 V HA 0.311 4.432 4.120 0.001 0.000 0.277 182 V C -0.039 176.087 176.094 0.053 0.000 1.012 182 V CA -0.464 61.893 62.300 0.095 0.000 0.832 182 V CB 1.329 33.207 31.823 0.092 0.000 1.028 182 V HN 0.416 nan 8.190 nan 0.000 0.436 183 I N 5.199 125.795 120.570 0.044 0.000 2.441 183 I HA 0.540 4.710 4.170 0.001 0.000 0.287 183 I C 0.046 176.179 176.117 0.028 0.000 1.049 183 I CA 0.379 61.698 61.300 0.031 0.000 1.381 183 I CB 1.133 39.150 38.000 0.029 0.000 1.409 183 I HN 0.751 nan 8.210 nan 0.000 0.523 184 D N 5.949 126.363 120.400 0.023 0.000 2.692 184 D HA 0.125 4.766 4.640 0.001 0.000 0.290 184 D C 0.638 176.948 176.300 0.017 0.000 1.281 184 D CA -0.730 53.282 54.000 0.019 0.000 0.804 184 D CB 1.232 42.044 40.800 0.019 0.000 1.331 184 D HN 0.304 nan 8.370 nan 0.000 0.432 185 R N 0.264 120.771 120.500 0.013 0.000 2.140 185 R HA -0.199 4.141 4.340 0.001 0.000 0.250 185 R C 0.928 177.238 176.300 0.016 0.000 1.150 185 R CA 1.755 57.861 56.100 0.012 0.000 0.966 185 R CB -0.756 29.547 30.300 0.004 0.000 0.869 185 R HN 0.500 nan 8.270 nan 0.000 0.445 186 N N -0.020 118.688 118.700 0.015 0.000 2.443 186 N HA -0.100 4.640 4.740 0.001 0.000 0.184 186 N C 1.438 176.959 175.510 0.019 0.000 1.037 186 N CA 1.549 54.608 53.050 0.015 0.000 0.896 186 N CB -0.255 38.240 38.487 0.013 0.000 0.959 186 N HN 0.332 nan 8.380 nan 0.000 0.442 187 T N 1.932 116.499 114.554 0.022 0.000 2.684 187 T HA -0.073 4.278 4.350 0.001 0.000 0.267 187 T C 2.081 176.797 174.700 0.027 0.000 1.036 187 T CA 0.669 62.782 62.100 0.022 0.000 1.148 187 T CB -0.234 68.647 68.868 0.021 0.000 0.863 187 T HN 0.210 nan 8.240 nan 0.000 0.436 188 L N 0.508 121.757 121.223 0.043 0.000 2.261 188 L HA -0.051 4.289 4.340 0.001 0.000 0.216 188 L C 2.218 179.120 176.870 0.054 0.000 1.114 188 L CA 0.768 55.649 54.840 0.068 0.000 0.777 188 L CB -0.552 41.582 42.059 0.125 0.000 0.910 188 L HN 0.302 nan 8.230 nan 0.000 0.440 189 L N -0.075 121.168 121.223 0.033 0.000 2.376 189 L HA -0.135 4.205 4.340 0.001 0.000 0.219 189 L C 1.454 178.333 176.870 0.016 0.000 1.133 189 L CA 0.827 55.679 54.840 0.021 0.000 0.816 189 L CB -0.194 41.872 42.059 0.012 0.000 0.933 189 L HN 0.432 nan 8.230 nan 0.000 0.449 190 E N -0.333 119.876 120.200 0.015 0.000 2.939 190 E HA 0.287 4.637 4.350 0.001 0.000 0.215 190 E C -0.053 176.550 176.600 0.006 0.000 1.025 190 E CA -0.294 56.111 56.400 0.009 0.000 1.259 190 E CB 0.621 30.325 29.700 0.007 0.000 1.228 190 E HN 0.319 nan 8.360 nan 0.000 0.443 191 R N 0.138 120.643 120.500 0.008 0.000 2.906 191 R HA 0.387 4.728 4.340 0.001 0.000 0.258 191 R C -0.334 175.963 176.300 -0.005 0.000 1.156 191 R CA -0.834 55.263 56.100 -0.005 0.000 0.996 191 R CB 1.197 31.489 30.300 -0.014 0.000 1.259 191 R HN 0.088 nan 8.270 nan 0.000 0.462 192 E N 0.570 120.752 120.200 -0.029 0.000 3.105 192 E HA 0.018 4.368 4.350 0.001 0.000 0.198 192 E C -0.009 176.539 176.600 -0.086 0.000 0.976 192 E CA 0.015 56.398 56.400 -0.029 0.000 1.219 192 E CB 1.172 30.860 29.700 -0.021 0.000 1.081 192 E HN 0.468 nan 8.360 nan 0.000 0.464 193 E N 0.485 120.585 120.200 -0.165 0.000 2.038 193 E HA -0.124 4.227 4.350 0.001 0.000 0.195 193 E C -0.241 176.042 176.600 -0.529 0.000 1.000 193 E CA 1.353 57.499 56.400 -0.423 0.000 0.803 193 E CB 0.121 29.433 29.700 -0.648 0.000 0.750 193 E HN 0.077 nan 8.360 nan 0.000 0.448 194 F N 0.568 120.516 119.950 -0.003 0.000 2.415 194 F HA 0.291 4.819 4.527 0.001 0.000 0.348 194 F C 1.350 177.151 175.800 0.001 0.000 1.119 194 F CA -0.448 57.553 58.000 0.001 0.000 1.069 194 F CB 1.422 40.420 39.000 -0.002 0.000 1.124 194 F HN 0.013 nan 8.300 nan 0.000 0.472 195 E N 1.800 122.099 120.200 0.165 0.000 2.216 195 E HA -0.151 4.199 4.350 0.001 0.000 0.192 195 E C 0.256 176.921 176.600 0.109 0.000 0.988 195 E CA 0.367 56.829 56.400 0.102 0.000 0.834 195 E CB 0.157 29.903 29.700 0.076 0.000 0.772 195 E HN 0.601 nan 8.360 nan 0.000 0.479 196 N N 0.628 119.416 118.700 0.146 0.000 2.434 196 N HA 0.063 4.803 4.740 0.001 0.000 0.272 196 N C -1.710 173.843 175.510 0.073 0.000 1.040 196 N CA -1.682 51.435 53.050 0.112 0.000 0.956 196 N CB 1.439 39.997 38.487 0.117 0.000 1.108 196 N HN -0.161 nan 8.380 nan 0.000 0.481 197 P HA -0.177 nan 4.420 nan 0.000 0.214 197 P C 0.645 177.820 177.300 -0.208 0.000 1.162 197 P CA 1.529 64.548 63.100 -0.136 0.000 0.879 197 P CB -0.055 31.488 31.700 -0.261 0.000 0.786 198 Y N 0.806 121.078 120.300 -0.047 0.000 2.256 198 Y HA -0.082 4.468 4.550 0.001 0.000 0.288 198 Y C 2.877 178.687 175.900 -0.151 0.000 1.155 198 Y CA 1.284 59.337 58.100 -0.079 0.000 1.203 198 Y CB -1.592 36.833 38.460 -0.059 0.000 0.980 198 Y HN -0.017 nan 8.280 nan 0.000 0.530 199 A N -0.296 122.494 122.820 -0.050 0.000 2.015 199 A HA -0.199 4.121 4.320 0.001 0.000 0.219 199 A C 2.306 179.469 177.584 -0.703 0.000 1.163 199 A CA 1.628 53.486 52.037 -0.299 0.000 0.646 199 A CB -0.696 18.192 19.000 -0.186 0.000 0.806 199 A HN 0.567 nan 8.150 nan 0.000 0.448 200 M N 0.313 119.663 119.600 -0.416 0.000 2.160 200 M HA -0.082 4.399 4.480 0.001 0.000 0.264 200 M C 2.002 178.172 176.300 -0.217 0.000 1.073 200 M CA 2.112 57.222 55.300 -0.316 0.000 1.142 200 M CB -0.160 32.442 32.600 0.004 0.000 1.358 200 M HN 0.350 nan 8.290 nan 0.000 0.422 201 V N -1.783 118.036 119.914 -0.158 0.000 2.809 201 V HA -0.130 3.991 4.120 0.001 0.000 0.256 201 V C 1.825 177.859 176.094 -0.099 0.000 1.080 201 V CA 1.552 63.792 62.300 -0.101 0.000 1.102 201 V CB -1.092 30.685 31.823 -0.078 0.000 0.705 201 V HN 0.456 nan 8.190 nan 0.000 0.475 202 K N 1.166 121.480 120.400 -0.143 0.000 2.116 202 K HA 0.200 4.520 4.320 0.001 0.000 0.203 202 K C 2.448 178.948 176.600 -0.166 0.000 1.052 202 K CA 1.276 57.484 56.287 -0.132 0.000 0.952 202 K CB -0.419 31.998 32.500 -0.139 0.000 0.729 202 K HN 0.546 nan 8.250 nan 0.000 0.446 203 A N 1.218 123.870 122.820 -0.280 0.000 1.933 203 A HA -0.154 4.166 4.320 0.001 0.000 0.218 203 A C 2.103 179.639 177.584 -0.081 0.000 1.175 203 A CA 1.429 53.340 52.037 -0.209 0.000 0.628 203 A CB -0.405 18.404 19.000 -0.319 0.000 0.814 203 A HN 0.163 nan 8.150 nan 0.000 0.444 204 M N -0.623 118.932 119.600 -0.075 0.000 2.077 204 M HA -0.073 4.407 4.480 0.001 0.000 0.261 204 M C 2.560 178.840 176.300 -0.033 0.000 1.070 204 M CA 1.441 56.722 55.300 -0.032 0.000 1.125 204 M CB -0.387 32.196 32.600 -0.028 0.000 1.339 204 M HN 0.428 nan 8.290 nan 0.000 0.409 205 A N 0.418 123.212 122.820 -0.044 0.000 1.940 205 A HA -0.129 4.192 4.320 0.001 0.000 0.219 205 A C 2.342 179.905 177.584 -0.034 0.000 1.176 205 A CA 2.070 54.087 52.037 -0.033 0.000 0.631 205 A CB -1.055 17.924 19.000 -0.033 0.000 0.814 205 A HN 0.524 nan 8.150 nan 0.000 0.446 206 A N -0.587 122.204 122.820 -0.048 0.000 1.969 206 A HA 0.027 4.348 4.320 0.001 0.000 0.218 206 A C 2.144 179.703 177.584 -0.041 0.000 1.169 206 A CA 1.398 53.406 52.037 -0.049 0.000 0.635 206 A CB -0.462 18.499 19.000 -0.064 0.000 0.810 206 A HN 0.480 nan 8.150 nan 0.000 0.445 207 L N -1.161 120.042 121.223 -0.033 0.000 2.131 207 L HA -0.119 4.222 4.340 0.001 0.000 0.206 207 L C 2.602 179.464 176.870 -0.014 0.000 1.087 207 L CA 1.470 56.296 54.840 -0.024 0.000 0.767 207 L CB -0.380 41.672 42.059 -0.011 0.000 0.917 207 L HN 0.459 nan 8.230 nan 0.000 0.441 208 E N 1.163 121.356 120.200 -0.011 0.000 2.058 208 E HA -0.218 4.133 4.350 0.001 0.000 0.194 208 E C 2.078 178.676 176.600 -0.002 0.000 0.997 208 E CA 1.504 57.901 56.400 -0.004 0.000 0.801 208 E CB -0.166 29.530 29.700 -0.005 0.000 0.746 208 E HN 0.388 nan 8.360 nan 0.000 0.450 209 I N 0.358 120.923 120.570 -0.008 0.000 2.179 209 I HA -0.284 3.887 4.170 0.001 0.000 0.242 209 I C 2.418 178.536 176.117 0.001 0.000 1.088 209 I CA 1.086 62.384 61.300 -0.004 0.000 1.357 209 I CB -0.547 37.446 38.000 -0.011 0.000 1.051 209 I HN 0.211 nan 8.210 nan 0.000 0.409 210 A N 0.280 123.093 122.820 -0.012 0.000 1.940 210 A HA -0.283 4.037 4.320 0.001 0.000 0.219 210 A C 2.324 179.919 177.584 0.019 0.000 1.176 210 A CA 2.064 54.096 52.037 -0.009 0.000 0.631 210 A CB -0.663 18.314 19.000 -0.037 0.000 0.814 210 A HN 0.530 nan 8.150 nan 0.000 0.446 211 E N -0.095 120.114 120.200 0.015 0.000 2.072 211 E HA -0.197 4.153 4.350 0.001 0.000 0.191 211 E C 1.399 178.017 176.600 0.030 0.000 0.985 211 E CA 1.154 57.568 56.400 0.025 0.000 0.801 211 E CB -0.136 29.574 29.700 0.018 0.000 0.750 211 E HN 0.576 nan 8.360 nan 0.000 0.452 212 N N 0.292 119.007 118.700 0.025 0.000 2.381 212 N HA -0.115 4.626 4.740 0.001 0.000 0.182 212 N C 1.714 177.245 175.510 0.035 0.000 1.025 212 N CA 0.595 53.660 53.050 0.026 0.000 0.888 212 N CB -0.066 38.432 38.487 0.019 0.000 0.965 212 N HN 0.076 nan 8.380 nan 0.000 0.438 213 V N 1.256 121.200 119.914 0.050 0.000 2.515 213 V HA -0.153 3.968 4.120 0.001 0.000 0.250 213 V C 2.372 178.502 176.094 0.060 0.000 1.058 213 V CA 1.517 63.860 62.300 0.072 0.000 1.064 213 V CB -0.837 31.060 31.823 0.124 0.000 0.675 213 V HN 0.277 nan 8.190 nan 0.000 0.461 214 A N 0.050 122.905 122.820 0.058 0.000 1.883 214 A HA -0.271 4.049 4.320 0.001 0.000 0.217 214 A C 2.020 179.626 177.584 0.036 0.000 1.186 214 A CA 2.153 54.220 52.037 0.050 0.000 0.624 214 A CB -0.660 18.374 19.000 0.058 0.000 0.822 214 A HN 0.510 nan 8.150 nan 0.000 0.444 215 D N -0.330 120.090 120.400 0.034 0.000 2.123 215 D HA -0.107 4.533 4.640 0.001 0.000 0.196 215 D C 2.087 178.394 176.300 0.012 0.000 0.992 215 D CA 1.505 55.523 54.000 0.029 0.000 0.833 215 D CB -0.403 40.413 40.800 0.026 0.000 0.954 215 D HN 0.230 nan 8.370 nan 0.000 0.455 216 V N 0.509 120.428 119.914 0.007 0.000 2.343 216 V HA -0.199 3.921 4.120 0.001 0.000 0.247 216 V C 2.485 178.554 176.094 -0.041 0.000 1.051 216 V CA 1.621 63.915 62.300 -0.009 0.000 1.036 216 V CB -0.593 31.233 31.823 0.005 0.000 0.654 216 V HN 0.120 nan 8.190 nan 0.000 0.451 217 S N -0.096 115.578 115.700 -0.043 0.000 2.368 217 S HA -0.147 4.324 4.470 0.001 0.000 0.225 217 S C 2.034 176.509 174.600 -0.207 0.000 1.030 217 S CA 1.449 59.586 58.200 -0.106 0.000 0.999 217 S CB -0.183 62.967 63.200 -0.082 0.000 0.844 217 S HN 0.378 nan 8.310 nan 0.000 0.459 218 V N 1.791 121.632 119.914 -0.121 0.000 2.261 218 V HA -0.200 3.920 4.120 0.001 0.000 0.246 218 V C 2.481 178.502 176.094 -0.122 0.000 1.047 218 V CA 2.035 64.272 62.300 -0.104 0.000 1.015 218 V CB -0.655 31.245 31.823 0.129 0.000 0.642 218 V HN 0.537 nan 8.190 nan 0.000 0.446 219 E N 0.355 120.529 120.200 -0.042 0.000 2.070 219 E HA -0.247 4.103 4.350 0.001 0.000 0.197 219 E C 2.192 178.747 176.600 -0.075 0.000 1.004 219 E CA 1.757 58.144 56.400 -0.021 0.000 0.805 219 E CB -0.507 29.189 29.700 -0.007 0.000 0.744 219 E HN 0.587 nan 8.360 nan 0.000 0.451 220 G N -0.505 108.220 108.800 -0.127 0.000 2.484 220 G HA2 -0.199 3.762 3.960 0.001 0.000 0.218 220 G HA3 -0.199 3.762 3.960 0.001 0.000 0.218 220 G C 1.508 176.219 174.900 -0.315 0.000 1.130 220 G CA 0.723 45.739 45.100 -0.141 0.000 0.784 220 G HN 0.371 nan 8.290 nan 0.000 0.543 221 C N -0.622 118.374 119.300 -0.506 0.000 2.551 221 C HA 0.399 4.860 4.460 0.001 0.000 0.277 221 C C 1.911 176.478 174.990 -0.705 0.000 1.349 221 C CA 0.074 58.626 59.018 -0.777 0.000 1.750 221 C CB -0.663 26.360 27.740 -1.195 0.000 2.058 221 C HN 0.375 nan 8.230 nan 0.000 0.518 222 F N -1.048 118.847 119.950 -0.091 0.000 2.463 222 F HA 0.217 4.744 4.527 0.001 0.000 0.271 222 F C 2.035 177.809 175.800 -0.043 0.000 0.888 222 F CA 0.193 58.154 58.000 -0.065 0.000 1.149 222 F CB -1.476 37.499 39.000 -0.041 0.000 1.071 222 F HN -0.185 nan 8.300 nan 0.000 0.802 223 V N 0.392 120.398 119.914 0.153 0.000 2.220 223 V HA -0.228 3.892 4.120 0.001 0.000 0.242 223 V C 0.849 176.983 176.094 0.066 0.000 1.041 223 V CA 1.693 64.048 62.300 0.092 0.000 0.990 223 V CB -0.708 31.157 31.823 0.070 0.000 0.634 223 V HN 0.230 nan 8.190 nan 0.000 0.452 224 E N 0.396 120.628 120.200 0.054 0.000 2.465 224 E HA -0.061 4.289 4.350 0.001 0.000 0.260 224 E C 0.384 177.069 176.600 0.141 0.000 0.980 224 E CA 0.415 56.869 56.400 0.090 0.000 0.927 224 E CB 0.536 30.297 29.700 0.103 0.000 0.934 224 E HN 0.304 nan 8.360 nan 0.000 0.459 225 Q N 2.556 122.466 119.800 0.182 0.000 2.127 225 Q HA 0.103 4.444 4.340 0.001 0.000 0.222 225 Q C -0.851 175.332 176.000 0.305 0.000 0.794 225 Q CA -0.109 55.846 55.803 0.252 0.000 1.010 225 Q CB 0.650 29.467 28.738 0.131 0.000 1.170 225 Q HN 0.539 nan 8.270 nan 0.000 0.479 226 D N 1.638 122.149 120.400 0.185 0.000 2.365 226 D HA 0.046 4.687 4.640 0.001 0.000 0.237 226 D C 1.142 177.250 176.300 -0.321 0.000 1.190 226 D CA 0.044 54.036 54.000 -0.013 0.000 0.867 226 D CB 0.885 41.670 40.800 -0.025 0.000 1.050 226 D HN -0.095 nan 8.370 nan 0.000 0.491 227 K N 3.207 123.289 120.400 -0.530 0.000 2.107 227 K HA -0.215 4.106 4.320 0.001 0.000 0.211 227 K C 0.806 177.003 176.600 -0.671 0.000 1.049 227 K CA 1.262 56.947 56.287 -1.003 0.000 0.927 227 K CB 0.245 32.487 32.500 -0.430 0.000 0.714 227 K HN 0.444 nan 8.250 nan 0.000 0.452 228 E N -0.130 119.861 120.200 -0.349 0.000 2.478 228 E HA -0.102 4.248 4.350 0.001 0.000 0.198 228 E C 1.566 178.052 176.600 -0.190 0.000 1.046 228 E CA 0.687 56.955 56.400 -0.220 0.000 0.870 228 E CB 0.220 29.839 29.700 -0.134 0.000 0.818 228 E HN 0.383 nan 8.360 nan 0.000 0.527 229 R N -1.031 119.338 120.500 -0.218 0.000 2.383 229 R HA 0.072 4.413 4.340 0.001 0.000 0.205 229 R C 2.146 178.406 176.300 -0.065 0.000 0.875 229 R CA 0.137 56.168 56.100 -0.115 0.000 1.039 229 R CB 0.067 30.332 30.300 -0.057 0.000 1.267 229 R HN 0.240 nan 8.270 nan 0.000 0.635 230 Y N -1.213 119.046 120.300 -0.069 0.000 2.420 230 Y HA 0.094 4.644 4.550 0.001 0.000 0.292 230 Y C 1.666 177.485 175.900 -0.135 0.000 1.119 230 Y CA 0.100 58.144 58.100 -0.093 0.000 1.229 230 Y CB -0.247 38.167 38.460 -0.077 0.000 1.026 230 Y HN -0.300 nan 8.280 nan 0.000 0.554 231 V N 1.980 121.904 119.914 0.018 0.000 2.358 231 V HA -0.150 3.970 4.120 0.001 0.000 0.246 231 V C -0.377 175.603 176.094 -0.190 0.000 1.047 231 V CA 1.850 64.141 62.300 -0.015 0.000 1.035 231 V CB -1.600 30.176 31.823 -0.078 0.000 0.658 231 V HN 0.301 nan 8.190 nan 0.000 0.452 232 P HA -0.081 nan 4.420 nan 0.000 0.217 232 P C 1.826 179.018 177.300 -0.182 0.000 1.150 232 P CA 1.396 64.395 63.100 -0.167 0.000 0.832 232 P CB 0.008 31.643 31.700 -0.108 0.000 0.787 233 I N -0.437 120.057 120.570 -0.127 0.000 2.142 233 I HA -0.213 3.958 4.170 0.001 0.000 0.240 233 I C 2.293 178.313 176.117 -0.162 0.000 1.078 233 I CA 1.546 62.784 61.300 -0.104 0.000 1.343 233 I CB -0.969 37.004 38.000 -0.046 0.000 1.046 233 I HN -0.118 nan 8.210 nan 0.000 0.405 234 V N -0.590 119.189 119.914 -0.226 0.000 2.490 234 V HA -0.175 3.945 4.120 0.001 0.000 0.250 234 V C 2.479 178.254 176.094 -0.532 0.000 1.061 234 V CA 1.656 63.779 62.300 -0.295 0.000 1.064 234 V CB -1.366 30.290 31.823 -0.278 0.000 0.670 234 V HN 0.352 nan 8.190 nan 0.000 0.461 235 A N 1.451 123.746 122.820 -0.876 0.000 1.968 235 A HA -0.078 4.242 4.320 0.001 0.000 0.217 235 A C 2.540 179.976 177.584 -0.247 0.000 1.169 235 A CA 1.917 53.351 52.037 -1.005 0.000 0.638 235 A CB -0.818 17.601 19.000 -0.969 0.000 0.812 235 A HN 0.925 nan 8.150 nan 0.000 0.446 236 S N -0.149 115.451 115.700 -0.167 0.000 2.453 236 S HA 0.179 4.649 4.470 0.001 0.000 0.231 236 S C 1.916 176.536 174.600 0.033 0.000 1.005 236 S CA 1.061 59.237 58.200 -0.040 0.000 0.949 236 S CB -0.331 62.841 63.200 -0.047 0.000 0.774 236 S HN 0.745 nan 8.310 nan 0.000 0.510 237 A N 1.389 124.243 122.820 0.056 0.000 1.897 237 A HA 0.037 4.358 4.320 0.001 0.000 0.215 237 A C 1.990 179.729 177.584 0.259 0.000 1.181 237 A CA 1.405 53.524 52.037 0.136 0.000 0.620 237 A CB -1.006 18.071 19.000 0.128 0.000 0.821 237 A HN 0.619 nan 8.150 nan 0.000 0.443 238 H N 0.188 119.345 119.070 0.146 0.000 2.389 238 H HA -0.004 4.553 4.556 0.001 0.000 0.299 238 H C 1.956 177.402 175.328 0.196 0.000 1.081 238 H CA 1.424 57.652 56.048 0.301 0.000 1.345 238 H CB 0.025 30.032 29.762 0.409 0.000 1.393 238 H HN 0.434 nan 8.280 nan 0.000 0.520 239 E N 0.056 120.402 120.200 0.242 0.000 2.204 239 E HA -0.150 4.201 4.350 0.001 0.000 0.195 239 E C 2.081 178.734 176.600 0.090 0.000 0.990 239 E CA 0.791 57.275 56.400 0.139 0.000 0.821 239 E CB -0.136 29.619 29.700 0.091 0.000 0.750 239 E HN 0.554 nan 8.360 nan 0.000 0.477 240 M N -0.463 119.190 119.600 0.089 0.000 2.156 240 M HA -0.096 4.385 4.480 0.001 0.000 0.264 240 M C 2.301 178.618 176.300 0.029 0.000 1.067 240 M CA 1.000 56.331 55.300 0.051 0.000 1.131 240 M CB -0.153 32.478 32.600 0.052 0.000 1.368 240 M HN 0.046 nan 8.290 nan 0.000 0.416 241 M N 0.221 119.843 119.600 0.038 0.000 2.229 241 M HA -0.121 4.360 4.480 0.001 0.000 0.264 241 M C 2.044 178.298 176.300 -0.077 0.000 1.063 241 M CA 1.677 56.943 55.300 -0.057 0.000 1.114 241 M CB -0.441 32.055 32.600 -0.174 0.000 1.387 241 M HN 0.077 nan 8.290 nan 0.000 0.420 242 R N -0.388 120.101 120.500 -0.017 0.000 2.096 242 R HA -0.137 4.204 4.340 0.001 0.000 0.235 242 R C 1.669 177.957 176.300 -0.019 0.000 1.127 242 R CA 1.206 57.298 56.100 -0.013 0.000 0.968 242 R CB 0.001 30.323 30.300 0.037 0.000 0.861 242 R HN 0.163 nan 8.270 nan 0.000 0.440 243 K N 0.196 120.591 120.400 -0.009 0.000 2.167 243 K HA 0.052 4.372 4.320 0.001 0.000 0.203 243 K C 1.925 178.506 176.600 -0.031 0.000 1.052 243 K CA 1.108 57.386 56.287 -0.014 0.000 0.956 243 K CB -0.231 32.267 32.500 -0.004 0.000 0.735 243 K HN 0.245 nan 8.250 nan 0.000 0.451 244 A N 1.599 124.395 122.820 -0.040 0.000 1.902 244 A HA -0.123 4.198 4.320 0.001 0.000 0.217 244 A C 2.409 179.952 177.584 -0.067 0.000 1.181 244 A CA 2.184 54.189 52.037 -0.054 0.000 0.623 244 A CB -0.640 18.321 19.000 -0.064 0.000 0.818 244 A HN 0.275 nan 8.150 nan 0.000 0.443 245 A N -0.185 122.588 122.820 -0.078 0.000 1.877 245 A HA -0.188 4.132 4.320 0.001 0.000 0.216 245 A C 1.913 179.463 177.584 -0.056 0.000 1.186 245 A CA 1.641 53.631 52.037 -0.079 0.000 0.620 245 A CB -0.596 18.352 19.000 -0.088 0.000 0.822 245 A HN 0.639 nan 8.150 nan 0.000 0.443 246 E N -0.413 119.760 120.200 -0.044 0.000 2.153 246 E HA -0.156 4.194 4.350 0.001 0.000 0.194 246 E C 1.943 178.519 176.600 -0.040 0.000 0.988 246 E CA 0.932 57.311 56.400 -0.035 0.000 0.811 246 E CB -0.258 29.426 29.700 -0.026 0.000 0.746 246 E HN 0.620 nan 8.360 nan 0.000 0.466 247 L N 0.382 121.577 121.223 -0.046 0.000 2.093 247 L HA -0.152 4.188 4.340 0.001 0.000 0.208 247 L C 2.463 179.292 176.870 -0.069 0.000 1.085 247 L CA 0.879 55.686 54.840 -0.054 0.000 0.755 247 L CB -0.247 41.779 42.059 -0.054 0.000 0.904 247 L HN 0.131 nan 8.230 nan 0.000 0.435 248 A N -0.472 122.310 122.820 -0.064 0.000 1.898 248 A HA -0.291 4.030 4.320 0.001 0.000 0.216 248 A C 1.906 179.467 177.584 -0.038 0.000 1.181 248 A CA 2.004 54.006 52.037 -0.059 0.000 0.620 248 A CB -0.618 18.348 19.000 -0.056 0.000 0.819 248 A HN 0.483 nan 8.150 nan 0.000 0.442 249 D N -0.693 119.686 120.400 -0.034 0.000 2.144 249 D HA -0.181 4.459 4.640 0.001 0.000 0.199 249 D C 1.911 178.198 176.300 -0.021 0.000 0.984 249 D CA 1.501 55.490 54.000 -0.019 0.000 0.834 249 D CB -0.126 40.662 40.800 -0.021 0.000 0.955 249 D HN 0.614 nan 8.370 nan 0.000 0.465 250 E N -0.662 119.517 120.200 -0.036 0.000 2.106 250 E HA -0.161 4.190 4.350 0.001 0.000 0.192 250 E C 1.959 178.530 176.600 -0.048 0.000 0.984 250 E CA 0.837 57.214 56.400 -0.039 0.000 0.806 250 E CB -0.114 29.558 29.700 -0.045 0.000 0.750 250 E HN 0.346 nan 8.360 nan 0.000 0.458 251 A N 1.445 124.216 122.820 -0.080 0.000 1.858 251 A HA -0.210 4.111 4.320 0.001 0.000 0.216 251 A C 2.184 179.749 177.584 -0.032 0.000 1.190 251 A CA 1.613 53.566 52.037 -0.140 0.000 0.617 251 A CB -0.584 18.226 19.000 -0.317 0.000 0.827 251 A HN 0.200 nan 8.150 nan 0.000 0.443 252 R N -0.474 120.047 120.500 0.034 0.000 2.094 252 R HA -0.176 4.164 4.340 0.001 0.000 0.239 252 R C 2.056 178.392 176.300 0.060 0.000 1.137 252 R CA 1.772 57.931 56.100 0.097 0.000 0.943 252 R CB -0.271 30.078 30.300 0.081 0.000 0.850 252 R HN 0.503 nan 8.270 nan 0.000 0.433 253 E N 0.702 120.917 120.200 0.024 0.000 2.130 253 E HA -0.235 4.115 4.350 0.001 0.000 0.196 253 E C 2.095 178.704 176.600 0.014 0.000 0.998 253 E CA 1.053 57.459 56.400 0.011 0.000 0.806 253 E CB -0.250 29.447 29.700 -0.006 0.000 0.738 253 E HN 0.448 nan 8.360 nan 0.000 0.459 254 L N 1.041 122.272 121.223 0.014 0.000 2.046 254 L HA -0.197 4.143 4.340 0.001 0.000 0.208 254 L C 2.474 179.375 176.870 0.052 0.000 1.077 254 L CA 1.146 55.999 54.840 0.022 0.000 0.747 254 L CB -0.260 41.808 42.059 0.014 0.000 0.896 254 L HN 0.074 nan 8.230 nan 0.000 0.432 255 E N 0.246 120.497 120.200 0.085 0.000 2.051 255 E HA -0.241 4.109 4.350 0.001 0.000 0.192 255 E C 2.126 178.772 176.600 0.076 0.000 0.991 255 E CA 1.175 57.643 56.400 0.113 0.000 0.799 255 E CB -0.121 29.683 29.700 0.172 0.000 0.748 255 E HN 0.453 nan 8.360 nan 0.000 0.449 256 K N 0.783 121.218 120.400 0.058 0.000 2.044 256 K HA -0.153 4.167 4.320 0.001 0.000 0.210 256 K C 2.378 178.986 176.600 0.014 0.000 1.049 256 K CA 1.850 58.155 56.287 0.030 0.000 0.927 256 K CB -0.243 32.261 32.500 0.006 0.000 0.713 256 K HN 0.115 nan 8.250 nan 0.000 0.443 257 S N 0.729 116.437 115.700 0.013 0.000 2.399 257 S HA -0.149 4.322 4.470 0.001 0.000 0.231 257 S C 1.459 176.069 174.600 0.017 0.000 1.022 257 S CA 1.361 59.564 58.200 0.005 0.000 0.983 257 S CB -0.394 62.807 63.200 0.002 0.000 0.803 257 S HN 0.328 nan 8.310 nan 0.000 0.480 258 N N 1.053 119.773 118.700 0.034 0.000 2.398 258 N HA 0.017 4.758 4.740 0.001 0.000 0.188 258 N C -0.604 174.934 175.510 0.046 0.000 1.122 258 N CA 0.488 53.563 53.050 0.042 0.000 0.866 258 N CB -0.037 38.484 38.487 0.057 0.000 0.970 258 N HN 0.336 nan 8.380 nan 0.000 0.462 259 D N 0.384 120.812 120.400 0.046 0.000 2.737 259 D HA -0.205 4.436 4.640 0.001 0.000 0.238 259 D C -0.130 176.214 176.300 0.074 0.000 1.157 259 D CA 0.578 54.616 54.000 0.063 0.000 0.694 259 D CB -0.968 39.867 40.800 0.058 0.000 1.021 259 D HN 0.419 nan 8.370 nan 0.000 0.420 260 A N 0.257 123.122 122.820 0.076 0.000 2.622 260 A HA 0.363 4.683 4.320 0.001 0.000 0.283 260 A C 0.461 178.086 177.584 0.069 0.000 0.998 260 A CA 0.016 52.094 52.037 0.069 0.000 0.985 260 A CB 0.725 19.765 19.000 0.067 0.000 1.236 260 A HN 0.251 nan 8.150 nan 0.000 0.559 261 V N 1.761 121.725 119.914 0.084 0.000 2.479 261 V HA -0.048 4.073 4.120 0.001 0.000 0.284 261 V C 0.530 176.648 176.094 0.039 0.000 0.981 261 V CA 0.277 62.622 62.300 0.076 0.000 1.139 261 V CB -0.291 31.592 31.823 0.101 0.000 0.947 261 V HN 0.528 nan 8.190 nan 0.000 0.468 262 L N 8.228 129.447 121.223 -0.006 0.000 2.477 262 L HA 0.291 4.632 4.340 0.001 0.000 0.272 262 L C 0.451 177.299 176.870 -0.036 0.000 1.157 262 L CA 0.734 55.551 54.840 -0.038 0.000 0.889 262 L CB 0.026 42.028 42.059 -0.095 0.000 1.158 262 L HN 0.581 nan 8.230 nan 0.000 0.473 263 R N 2.918 123.402 120.500 -0.026 0.000 2.561 263 R HA 0.561 4.902 4.340 0.001 0.000 0.297 263 R C -0.673 175.603 176.300 -0.041 0.000 0.969 263 R CA -0.335 55.747 56.100 -0.030 0.000 0.879 263 R CB 1.663 31.949 30.300 -0.023 0.000 1.178 263 R HN 0.694 nan 8.270 nan 0.000 0.445 264 T N -0.034 114.488 114.554 -0.054 0.000 3.317 264 T HA 0.342 4.693 4.350 0.001 0.000 0.361 264 T C -2.193 172.442 174.700 -0.108 0.000 1.499 264 T CA -1.684 60.379 62.100 -0.061 0.000 1.529 264 T CB 0.913 69.749 68.868 -0.054 0.000 0.997 264 T HN 0.298 nan 8.240 nan 0.000 0.624 265 P HA 0.380 nan 4.420 nan 0.000 0.279 265 P C -0.715 176.555 177.300 -0.050 0.000 1.276 265 P CA -0.518 62.518 63.100 -0.107 0.000 0.801 265 P CB 0.981 32.654 31.700 -0.045 0.000 1.127 266 H N -0.966 118.116 119.070 0.020 0.000 2.458 266 H HA 0.517 5.073 4.556 0.001 0.000 0.330 266 H C 0.261 175.595 175.328 0.011 0.000 1.111 266 H CA -0.978 55.084 56.048 0.022 0.000 1.245 266 H CB 1.471 31.255 29.762 0.035 0.000 1.456 266 H HN 0.509 nan 8.280 nan 0.000 0.488 267 A N 4.229 127.133 122.820 0.140 0.000 2.296 267 A HA 0.182 4.502 4.320 0.001 0.000 0.264 267 A C -1.489 176.120 177.584 0.041 0.000 1.097 267 A CA -1.353 50.722 52.037 0.064 0.000 0.811 267 A CB 0.112 19.136 19.000 0.039 0.000 1.072 267 A HN 0.592 nan 8.150 nan 0.000 0.495 268 P HA -0.140 nan 4.420 nan 0.000 0.219 268 P C 0.480 177.768 177.300 -0.021 0.000 1.146 268 P CA 1.512 64.611 63.100 -0.002 0.000 0.808 268 P CB 0.028 31.724 31.700 -0.006 0.000 0.779 269 D N -1.984 118.406 120.400 -0.017 0.000 2.363 269 D HA 0.003 4.644 4.640 0.001 0.000 0.226 269 D C 1.394 177.666 176.300 -0.047 0.000 1.020 269 D CA 0.952 54.935 54.000 -0.028 0.000 0.892 269 D CB -0.620 40.171 40.800 -0.016 0.000 0.900 269 D HN 0.228 nan 8.370 nan 0.000 0.531 270 G N 1.283 110.045 108.800 -0.063 0.000 2.176 270 G HA2 -0.317 3.643 3.960 0.001 0.000 0.253 270 G HA3 -0.317 3.643 3.960 0.001 0.000 0.253 270 G C 0.226 175.055 174.900 -0.117 0.000 0.979 270 G CA 0.212 45.221 45.100 -0.151 0.000 0.641 270 G HN 0.538 nan 8.290 nan 0.000 0.530 271 K N 0.796 121.191 120.400 -0.009 0.000 2.350 271 K HA 0.480 4.801 4.320 0.001 0.000 0.279 271 K C 0.440 177.128 176.600 0.146 0.000 1.027 271 K CA -0.453 55.861 56.287 0.045 0.000 0.969 271 K CB 0.727 33.248 32.500 0.035 0.000 0.954 271 K HN 0.023 nan 8.250 nan 0.000 0.474 272 V N 6.761 126.784 119.914 0.182 0.000 2.389 272 V HA 0.159 4.279 4.120 0.001 0.000 0.264 272 V C 0.359 176.513 176.094 0.100 0.000 1.049 272 V CA -0.395 62.040 62.300 0.225 0.000 0.932 272 V CB 0.272 32.215 31.823 0.201 0.000 1.011 272 V HN 0.667 nan 8.190 nan 0.000 0.475 273 L N 3.761 125.026 121.223 0.070 0.000 2.416 273 L HA 0.687 5.027 4.340 0.001 0.000 0.262 273 L C 0.419 177.293 176.870 0.006 0.000 1.093 273 L CA -0.009 54.849 54.840 0.030 0.000 0.801 273 L CB 1.775 43.847 42.059 0.022 0.000 1.191 273 L HN 0.673 nan 8.230 nan 0.000 0.459 274 S N 0.327 116.026 115.700 -0.001 0.000 2.595 274 S HA 0.798 5.268 4.470 0.001 0.000 0.281 274 S C -1.557 173.034 174.600 -0.015 0.000 1.117 274 S CA -0.701 57.492 58.200 -0.011 0.000 0.873 274 S CB 1.682 64.878 63.200 -0.008 0.000 1.108 274 S HN 0.681 nan 8.310 nan 0.000 0.477 275 K N 1.297 121.686 120.400 -0.018 0.000 2.625 275 K HA 0.552 4.873 4.320 0.001 0.000 0.284 275 K C -0.570 176.027 176.600 -0.006 0.000 0.984 275 K CA -1.005 55.272 56.287 -0.016 0.000 0.865 275 K CB 0.860 33.342 32.500 -0.030 0.000 1.468 275 K HN 0.364 nan 8.250 nan 0.000 0.407 276 R N 0.465 120.969 120.500 0.007 0.000 2.196 276 R HA 0.232 4.573 4.340 0.001 0.000 0.186 276 R C -0.219 176.111 176.300 0.050 0.000 1.163 276 R CA 0.268 56.383 56.100 0.024 0.000 1.146 276 R CB -0.034 30.281 30.300 0.024 0.000 1.113 276 R HN 0.519 nan 8.270 nan 0.000 0.513 277 K N 1.808 122.238 120.400 0.049 0.000 2.382 277 K HA -0.018 4.302 4.320 0.001 0.000 0.275 277 K C 1.074 177.735 176.600 0.100 0.000 1.009 277 K CA 0.061 56.397 56.287 0.082 0.000 0.970 277 K CB 0.286 32.823 32.500 0.062 0.000 0.934 277 K HN 0.014 nan 8.250 nan 0.000 0.479 278 F N 2.358 122.313 119.950 0.008 0.000 2.069 278 F HA -0.223 4.305 4.527 0.001 0.000 0.298 278 F C 1.573 177.376 175.800 0.006 0.000 1.113 278 F CA 1.647 59.651 58.000 0.008 0.000 1.214 278 F CB 0.154 39.159 39.000 0.009 0.000 0.978 278 F HN 0.339 nan 8.300 nan 0.000 0.474 279 M N 0.755 120.391 119.600 0.059 0.000 2.568 279 M HA 0.052 4.532 4.480 0.001 0.000 0.226 279 M C 0.105 176.373 176.300 -0.053 0.000 1.148 279 M CA 0.327 55.602 55.300 -0.042 0.000 1.007 279 M CB -1.655 30.996 32.600 0.086 0.000 1.651 279 M HN 0.222 nan 8.290 nan 0.000 0.488 280 E N 1.675 121.846 120.200 -0.049 0.000 2.229 280 E HA 0.130 4.481 4.350 0.001 0.000 0.283 280 E C -0.991 175.572 176.600 -0.062 0.000 1.030 280 E CA -0.448 55.931 56.400 -0.035 0.000 0.836 280 E CB 0.923 30.617 29.700 -0.011 0.000 1.068 280 E HN 0.120 nan 8.360 nan 0.000 0.401 281 D N 5.842 126.213 120.400 -0.049 0.000 2.443 281 D HA 0.064 4.705 4.640 0.001 0.000 0.239 281 D C -2.096 174.179 176.300 -0.041 0.000 1.136 281 D CA -0.749 53.221 54.000 -0.051 0.000 0.879 281 D CB 0.623 41.402 40.800 -0.035 0.000 1.195 281 D HN 0.300 nan 8.370 nan 0.000 0.443 282 P HA 0.127 nan 4.420 nan 0.000 0.279 282 P C -0.747 176.544 177.300 -0.015 0.000 1.318 282 P CA -0.014 63.068 63.100 -0.030 0.000 0.819 282 P CB 0.803 32.483 31.700 -0.034 0.000 0.927 283 E N 0.000 120.195 120.200 -0.009 0.000 2.725 283 E HA 0.000 4.351 4.350 0.001 0.000 0.291 283 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 283 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 283 E HN 0.000 nan 8.360 nan 0.000 0.440