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 3iqe_1_F 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 0.000 174.688 174.700 -0.021 0.000 1.109 2 T CA 0.000 62.093 62.100 -0.012 0.000 1.349 2 T CB 0.000 68.867 68.868 -0.001 0.000 0.612 3 V N 1.457 121.350 119.914 -0.035 0.000 2.349 3 V HA 0.714 4.827 4.120 -0.011 0.000 0.284 3 V C 0.474 176.534 176.094 -0.056 0.000 1.014 3 V CA -0.737 61.531 62.300 -0.054 0.000 0.826 3 V CB 0.950 32.729 31.823 -0.074 0.000 1.009 3 V HN 1.223 nan 8.190 nan 0.000 0.431 4 A N 5.792 128.599 122.820 -0.022 0.000 2.425 4 A HA 0.643 4.956 4.320 -0.011 0.000 0.249 4 A C 0.080 177.643 177.584 -0.035 0.000 1.084 4 A CA -0.138 51.908 52.037 0.014 0.000 0.781 4 A CB 0.380 19.457 19.000 0.127 0.000 1.019 4 A HN 0.794 nan 8.150 nan 0.000 0.490 5 K N 0.341 120.687 120.400 -0.089 0.000 2.371 5 K HA 0.723 5.037 4.320 -0.011 0.000 0.251 5 K C -0.727 175.772 176.600 -0.168 0.000 0.934 5 K CA -0.383 55.819 56.287 -0.142 0.000 0.798 5 K CB 2.480 34.640 32.500 -0.566 0.000 1.204 5 K HN 0.908 nan 8.250 nan 0.000 0.427 6 A N 2.560 125.393 122.820 0.021 0.000 2.587 6 A HA 0.720 5.033 4.320 -0.011 0.000 0.293 6 A C -1.370 176.131 177.584 -0.138 0.000 1.087 6 A CA -0.759 51.002 52.037 -0.459 0.000 0.692 6 A CB 0.979 19.186 19.000 -1.321 0.000 1.291 6 A HN 0.652 nan 8.150 nan 0.000 0.407 7 I N 0.560 120.910 120.570 -0.367 0.000 2.474 7 I HA 0.493 4.657 4.170 -0.011 0.000 0.294 7 I C -1.407 174.466 176.117 -0.407 0.000 1.005 7 I CA -0.311 60.845 61.300 -0.239 0.000 1.113 7 I CB 1.731 39.633 38.000 -0.163 0.000 1.289 7 I HN 0.524 nan 8.210 nan 0.000 0.436 8 F N 6.030 125.866 119.950 -0.190 0.000 2.444 8 F HA 0.551 5.072 4.527 -0.011 0.000 0.342 8 F C 0.082 175.806 175.800 -0.127 0.000 1.121 8 F CA -0.553 57.337 58.000 -0.183 0.000 0.997 8 F CB 1.338 40.179 39.000 -0.264 0.000 1.130 8 F HN 0.120 nan 8.300 nan 0.000 0.454 9 I N 3.896 124.492 120.570 0.044 0.000 2.377 9 I HA 0.412 4.576 4.170 -0.011 0.000 0.293 9 I C -0.661 175.378 176.117 -0.130 0.000 0.987 9 I CA -0.860 60.446 61.300 0.009 0.000 1.185 9 I CB 1.678 39.752 38.000 0.122 0.000 1.341 9 I HN 0.489 nan 8.210 nan 0.000 0.455 10 K N 5.835 126.166 120.400 -0.114 0.000 2.502 10 K HA 0.609 4.923 4.320 -0.011 0.000 0.254 10 K C -1.622 174.906 176.600 -0.121 0.000 0.947 10 K CA -0.470 55.717 56.287 -0.166 0.000 0.834 10 K CB 2.041 34.484 32.500 -0.094 0.000 1.112 10 K HN 0.572 nan 8.250 nan 0.000 0.427 11 C N 2.023 121.221 119.300 -0.169 0.000 2.446 11 C HA 0.787 5.241 4.460 -0.011 0.000 0.329 11 C C 0.474 175.464 174.990 0.001 0.000 1.166 11 C CA -0.469 58.539 59.018 -0.016 0.000 1.341 11 C CB 0.605 28.420 27.740 0.125 0.000 1.970 11 C HN 1.110 nan 8.230 nan 0.000 0.452 12 G N 3.786 112.600 108.800 0.024 0.000 2.795 12 G HA2 -0.011 3.943 3.960 -0.011 0.000 0.664 12 G HA3 -0.011 3.943 3.960 -0.011 0.000 0.664 12 G C -1.218 173.691 174.900 0.016 0.000 1.381 12 G CA -0.485 44.636 45.100 0.034 0.000 0.853 12 G HN 0.928 nan 8.290 nan 0.000 0.545 13 N N -0.992 117.729 118.700 0.035 0.000 2.296 13 N HA 0.769 5.503 4.740 -0.011 0.000 0.294 13 N C -0.875 174.674 175.510 0.065 0.000 1.033 13 N CA -0.727 52.347 53.050 0.039 0.000 0.839 13 N CB 1.432 39.946 38.487 0.044 0.000 1.395 13 N HN 0.603 nan 8.380 nan 0.000 0.479 14 L N 1.182 122.448 121.223 0.071 0.000 2.350 14 L HA 0.601 4.934 4.340 -0.011 0.000 0.260 14 L C 1.648 178.592 176.870 0.123 0.000 1.015 14 L CA -0.462 54.441 54.840 0.105 0.000 0.821 14 L CB 1.544 43.665 42.059 0.102 0.000 1.370 14 L HN 0.766 nan 8.230 nan 0.000 0.416 15 G N 0.074 108.967 108.800 0.154 0.000 2.476 15 G HA2 -0.231 3.723 3.960 -0.011 0.000 0.218 15 G HA3 -0.231 3.723 3.960 -0.011 0.000 0.218 15 G C 1.031 176.102 174.900 0.285 0.000 1.164 15 G CA 1.592 46.815 45.100 0.204 0.000 0.768 15 G HN 0.628 nan 8.290 nan 0.000 0.560 16 T N 1.031 115.755 114.554 0.282 0.000 2.857 16 T HA -0.092 4.251 4.350 -0.011 0.000 0.266 16 T C 2.866 177.643 174.700 0.129 0.000 1.048 16 T CA 1.764 64.061 62.100 0.328 0.000 1.139 16 T CB -0.261 68.791 68.868 0.307 0.000 0.874 16 T HN 0.527 nan 8.240 nan 0.000 0.455 17 S N 0.911 116.666 115.700 0.091 0.000 2.461 17 S HA 0.104 4.567 4.470 -0.011 0.000 0.228 17 S C 2.086 176.661 174.600 -0.042 0.000 1.005 17 S CA 0.355 58.568 58.200 0.022 0.000 0.942 17 S CB -0.462 62.739 63.200 0.001 0.000 0.776 17 S HN 0.323 nan 8.310 nan 0.000 0.514 18 M N 0.088 119.677 119.600 -0.017 0.000 2.175 18 M HA 0.140 4.614 4.480 -0.011 0.000 0.264 18 M C 1.659 177.882 176.300 -0.128 0.000 1.063 18 M CA 1.325 56.595 55.300 -0.050 0.000 1.119 18 M CB -0.111 32.493 32.600 0.006 0.000 1.377 18 M HN 0.328 nan 8.290 nan 0.000 0.415 19 M N -0.557 118.934 119.600 -0.183 0.000 2.333 19 M HA 0.065 4.539 4.480 -0.011 0.000 0.257 19 M C 1.802 177.869 176.300 -0.388 0.000 1.078 19 M CA 0.302 55.407 55.300 -0.325 0.000 1.005 19 M CB -0.115 32.149 32.600 -0.560 0.000 1.444 19 M HN 0.413 nan 8.290 nan 0.000 0.496 20 M N 0.297 119.701 119.600 -0.326 0.000 2.080 20 M HA -0.194 4.280 4.480 -0.011 0.000 0.260 20 M C 1.310 177.278 176.300 -0.553 0.000 1.068 20 M CA 2.181 57.298 55.300 -0.305 0.000 1.109 20 M CB -1.148 31.385 32.600 -0.111 0.000 1.342 20 M HN 0.098 nan 8.290 nan 0.000 0.405 21 D N 0.976 120.847 120.400 -0.881 0.000 2.149 21 D HA -0.135 4.498 4.640 -0.011 0.000 0.201 21 D C 1.964 177.958 176.300 -0.510 0.000 0.972 21 D CA 1.338 54.605 54.000 -1.221 0.000 0.835 21 D CB -0.558 39.319 40.800 -1.538 0.000 0.966 21 D HN 0.538 nan 8.370 nan 0.000 0.476 22 M N 0.287 119.672 119.600 -0.359 0.000 2.296 22 M HA 0.019 4.493 4.480 -0.011 0.000 0.265 22 M C 2.286 178.514 176.300 -0.120 0.000 1.064 22 M CA 0.752 55.940 55.300 -0.187 0.000 1.109 22 M CB -0.272 32.224 32.600 -0.172 0.000 1.396 22 M HN -0.032 nan 8.290 nan 0.000 0.430 23 L N 0.175 121.301 121.223 -0.161 0.000 2.456 23 L HA -0.110 4.224 4.340 -0.011 0.000 0.224 23 L C 1.870 178.802 176.870 0.103 0.000 1.148 23 L CA 0.534 55.341 54.840 -0.056 0.000 0.825 23 L CB -0.490 41.510 42.059 -0.097 0.000 0.937 23 L HN 0.369 nan 8.230 nan 0.000 0.450 24 L N -1.494 119.767 121.223 0.063 0.000 2.554 24 L HA 0.162 4.496 4.340 -0.011 0.000 0.225 24 L C 0.292 177.126 176.870 -0.061 0.000 1.104 24 L CA 0.205 55.106 54.840 0.102 0.000 0.866 24 L CB 0.139 42.297 42.059 0.165 0.000 1.047 24 L HN 0.061 nan 8.230 nan 0.000 0.468 25 D N 0.312 120.732 120.400 0.033 0.000 2.968 25 D HA -0.007 4.626 4.640 -0.011 0.000 0.301 25 D C 1.290 177.610 176.300 0.033 0.000 1.226 25 D CA 0.054 54.048 54.000 -0.011 0.000 0.746 25 D CB 0.542 41.323 40.800 -0.032 0.000 1.278 25 D HN 0.147 nan 8.370 nan 0.000 0.544 26 E N 0.333 120.587 120.200 0.090 0.000 2.265 26 E HA -0.165 4.179 4.350 -0.011 0.000 0.196 26 E C 0.815 177.433 176.600 0.030 0.000 0.996 26 E CA 0.712 57.145 56.400 0.055 0.000 0.832 26 E CB 0.095 29.839 29.700 0.074 0.000 0.756 26 E HN 0.341 nan 8.360 nan 0.000 0.491 27 R N -0.281 120.238 120.500 0.033 0.000 2.508 27 R HA 0.371 4.705 4.340 -0.011 0.000 0.300 27 R C 0.525 176.823 176.300 -0.002 0.000 0.970 27 R CA 0.375 56.483 56.100 0.014 0.000 1.102 27 R CB 0.642 30.952 30.300 0.017 0.000 1.246 27 R HN 0.206 nan 8.270 nan 0.000 0.539 28 A N 2.495 125.309 122.820 -0.011 0.000 2.799 28 A HA -0.215 4.098 4.320 -0.011 0.000 0.287 28 A C 0.473 178.034 177.584 -0.038 0.000 1.484 28 A CA 1.621 53.638 52.037 -0.034 0.000 0.813 28 A CB -1.594 17.387 19.000 -0.032 0.000 1.009 28 A HN 0.604 nan 8.150 nan 0.000 0.545 29 D N -1.477 118.906 120.400 -0.028 0.000 2.440 29 D HA 0.162 4.796 4.640 -0.011 0.000 0.216 29 D C 0.486 176.764 176.300 -0.035 0.000 1.150 29 D CA -0.201 53.783 54.000 -0.026 0.000 0.832 29 D CB -0.096 40.699 40.800 -0.009 0.000 0.992 29 D HN 0.590 nan 8.370 nan 0.000 0.502 30 R N 0.960 121.423 120.500 -0.062 0.000 2.370 30 R HA 0.187 4.521 4.340 -0.011 0.000 0.309 30 R C 0.259 176.501 176.300 -0.096 0.000 1.059 30 R CA 0.148 56.198 56.100 -0.085 0.000 0.981 30 R CB 0.737 30.951 30.300 -0.144 0.000 0.972 30 R HN 0.201 nan 8.270 nan 0.000 0.437 31 E N 1.233 121.391 120.200 -0.070 0.000 2.474 31 E HA -0.061 4.282 4.350 -0.011 0.000 0.195 31 E C 0.087 176.643 176.600 -0.073 0.000 1.039 31 E CA 0.182 56.543 56.400 -0.066 0.000 0.881 31 E CB 0.406 30.081 29.700 -0.041 0.000 0.970 31 E HN 0.577 nan 8.360 nan 0.000 0.486 32 D N 0.296 120.644 120.400 -0.086 0.000 2.469 32 D HA 0.003 4.637 4.640 -0.011 0.000 0.215 32 D C 0.401 176.641 176.300 -0.100 0.000 1.154 32 D CA -0.076 53.882 54.000 -0.070 0.000 0.832 32 D CB 0.336 41.115 40.800 -0.035 0.000 1.008 32 D HN 0.033 nan 8.370 nan 0.000 0.506 33 V N -3.002 116.798 119.914 -0.190 0.000 3.078 33 V HA 0.782 4.895 4.120 -0.011 0.000 0.311 33 V C -1.266 174.571 176.094 -0.429 0.000 1.138 33 V CA -0.952 61.154 62.300 -0.323 0.000 1.007 33 V CB 2.432 33.933 31.823 -0.537 0.000 1.045 33 V HN 0.051 nan 8.190 nan 0.000 0.432 34 E N 1.661 121.609 120.200 -0.420 0.000 2.321 34 E HA 0.667 5.010 4.350 -0.011 0.000 0.278 34 E C -2.110 174.496 176.600 0.010 0.000 0.902 34 E CA -0.620 55.636 56.400 -0.240 0.000 0.758 34 E CB 2.390 32.103 29.700 0.023 0.000 1.213 34 E HN 0.726 nan 8.360 nan 0.000 0.426 35 F N 2.170 122.213 119.950 0.154 0.000 2.577 35 F HA 0.637 5.158 4.527 -0.011 0.000 0.318 35 F C 0.302 176.063 175.800 -0.066 0.000 1.065 35 F CA -1.353 56.723 58.000 0.127 0.000 0.929 35 F CB 1.853 40.918 39.000 0.109 0.000 1.237 35 F HN 0.144 nan 8.300 nan 0.000 0.468 36 R N 1.415 121.938 120.500 0.039 0.000 2.740 36 R HA 0.736 5.069 4.340 -0.011 0.000 0.282 36 R C -1.492 174.799 176.300 -0.016 0.000 0.969 36 R CA -1.039 54.948 56.100 -0.188 0.000 0.918 36 R CB 2.326 32.291 30.300 -0.559 0.000 1.175 36 R HN 0.409 nan 8.270 nan 0.000 0.464 37 V N 2.489 122.377 119.914 -0.044 0.000 2.531 37 V HA 0.581 4.695 4.120 -0.011 0.000 0.301 37 V C -0.234 175.833 176.094 -0.045 0.000 1.034 37 V CA -0.875 61.414 62.300 -0.018 0.000 0.865 37 V CB 2.004 33.796 31.823 -0.051 0.000 0.995 37 V HN 0.604 nan 8.190 nan 0.000 0.424 38 V N 1.426 121.323 119.914 -0.029 0.000 3.007 38 V HA 1.154 5.268 4.120 -0.011 0.000 0.311 38 V C -0.081 176.005 176.094 -0.013 0.000 1.120 38 V CA -0.017 62.266 62.300 -0.028 0.000 0.980 38 V CB 1.717 33.521 31.823 -0.031 0.000 1.033 38 V HN 1.308 nan 8.190 nan 0.000 0.429 39 G N 0.934 109.729 108.800 -0.009 0.000 2.441 39 G HA2 0.555 4.509 3.960 -0.011 0.000 0.294 39 G HA3 0.555 4.509 3.960 -0.011 0.000 0.294 39 G C -0.193 174.711 174.900 0.008 0.000 1.393 39 G CA 0.178 45.278 45.100 0.000 0.000 0.796 39 G HN 1.683 nan 8.290 nan 0.000 0.494 40 T N -2.153 112.412 114.554 0.018 0.000 3.266 40 T HA 0.538 4.882 4.350 -0.011 0.000 0.278 40 T C 1.051 175.760 174.700 0.015 0.000 1.010 40 T CA 1.048 63.161 62.100 0.021 0.000 0.909 40 T CB -0.092 68.798 68.868 0.036 0.000 1.122 40 T HN 2.205 nan 8.240 nan 0.000 0.536 41 S N 1.395 117.098 115.700 0.005 0.000 3.762 41 S HA -0.309 4.155 4.470 -0.011 0.000 0.627 41 S C 1.498 176.105 174.600 0.012 0.000 2.389 41 S CA 2.135 60.337 58.200 0.003 0.000 3.978 41 S CB -1.436 61.767 63.200 0.004 0.000 0.234 41 S HN 1.522 nan 8.310 nan 0.000 0.960 42 V N -0.015 119.908 119.914 0.016 0.000 2.970 42 V HA 0.325 4.439 4.120 -0.011 0.000 0.260 42 V C 0.991 177.105 176.094 0.033 0.000 1.100 42 V CA 1.947 64.261 62.300 0.024 0.000 1.122 42 V CB -0.849 30.987 31.823 0.023 0.000 0.721 42 V HN 0.528 nan 8.190 nan 0.000 0.483 43 K N 1.901 122.320 120.400 0.033 0.000 2.276 43 K HA 0.555 4.869 4.320 -0.011 0.000 0.283 43 K C 0.337 176.970 176.600 0.056 0.000 1.044 43 K CA 0.316 56.627 56.287 0.040 0.000 0.944 43 K CB 0.944 33.464 32.500 0.033 0.000 1.012 43 K HN 0.618 nan 8.250 nan 0.000 0.472 44 M N 0.296 119.935 119.600 0.065 0.000 3.340 44 M HA 0.139 4.613 4.480 -0.011 0.000 0.471 44 M C -0.724 175.620 176.300 0.073 0.000 1.550 44 M CA -0.777 54.577 55.300 0.089 0.000 0.754 44 M CB 0.396 33.063 32.600 0.111 0.000 1.485 44 M HN 0.325 nan 8.290 nan 0.000 0.530 45 D N 0.985 121.417 120.400 0.053 0.000 2.382 45 D HA 0.125 4.758 4.640 -0.011 0.000 0.240 45 D C -1.969 174.352 176.300 0.036 0.000 1.146 45 D CA -0.976 53.048 54.000 0.039 0.000 0.897 45 D CB 0.719 41.538 40.800 0.032 0.000 1.197 45 D HN -0.010 nan 8.370 nan 0.000 0.432 46 P HA -0.190 nan 4.420 nan 0.000 0.217 46 P C 0.918 178.228 177.300 0.017 0.000 1.151 46 P CA 1.531 64.639 63.100 0.013 0.000 0.849 46 P CB 0.181 31.884 31.700 0.005 0.000 0.787 47 E N -1.128 119.084 120.200 0.019 0.000 2.072 47 E HA -0.120 4.224 4.350 -0.011 0.000 0.191 47 E C 2.132 178.748 176.600 0.026 0.000 0.985 47 E CA 1.211 57.623 56.400 0.019 0.000 0.801 47 E CB -1.314 28.396 29.700 0.017 0.000 0.750 47 E HN 0.261 nan 8.360 nan 0.000 0.452 48 C N 0.046 119.365 119.300 0.033 0.000 2.476 48 C HA -0.008 4.446 4.460 -0.011 0.000 0.278 48 C C 2.672 177.696 174.990 0.057 0.000 1.274 48 C CA 0.085 59.128 59.018 0.042 0.000 1.713 48 C CB -0.696 27.071 27.740 0.045 0.000 2.039 48 C HN 0.220 nan 8.230 nan 0.000 0.484 49 V N 1.346 121.301 119.914 0.069 0.000 2.255 49 V HA -0.286 3.827 4.120 -0.011 0.000 0.247 49 V C 2.527 178.656 176.094 0.059 0.000 1.051 49 V CA 2.524 64.880 62.300 0.093 0.000 1.018 49 V CB -0.860 31.007 31.823 0.073 0.000 0.641 49 V HN 0.662 nan 8.190 nan 0.000 0.445 50 E N 0.285 120.503 120.200 0.030 0.000 2.160 50 E HA -0.221 4.122 4.350 -0.011 0.000 0.195 50 E C 2.070 178.688 176.600 0.031 0.000 0.991 50 E CA 1.370 57.783 56.400 0.021 0.000 0.810 50 E CB -0.255 29.452 29.700 0.012 0.000 0.742 50 E HN 0.589 nan 8.360 nan 0.000 0.466 51 A N 0.723 123.563 122.820 0.034 0.000 1.968 51 A HA 0.064 4.378 4.320 -0.011 0.000 0.217 51 A C 2.323 179.929 177.584 0.037 0.000 1.169 51 A CA 1.353 53.408 52.037 0.031 0.000 0.638 51 A CB -0.531 18.485 19.000 0.027 0.000 0.812 51 A HN 0.420 nan 8.150 nan 0.000 0.446 52 A N -0.411 122.442 122.820 0.055 0.000 1.854 52 A HA 0.053 4.367 4.320 -0.011 0.000 0.214 52 A C 2.159 179.784 177.584 0.068 0.000 1.192 52 A CA 1.625 53.702 52.037 0.067 0.000 0.611 52 A CB -0.919 18.146 19.000 0.109 0.000 0.832 52 A HN 0.379 nan 8.150 nan 0.000 0.442 53 V N 0.523 120.483 119.914 0.077 0.000 2.407 53 V HA -0.218 3.896 4.120 -0.011 0.000 0.248 53 V C 2.510 178.632 176.094 0.047 0.000 1.055 53 V CA 2.017 64.358 62.300 0.068 0.000 1.049 53 V CB -0.812 31.042 31.823 0.052 0.000 0.662 53 V HN 0.496 nan 8.190 nan 0.000 0.455 54 E N -0.163 120.060 120.200 0.039 0.000 2.038 54 E HA -0.226 4.117 4.350 -0.011 0.000 0.195 54 E C 2.270 178.885 176.600 0.025 0.000 1.000 54 E CA 1.558 57.977 56.400 0.033 0.000 0.803 54 E CB -0.363 29.353 29.700 0.027 0.000 0.750 54 E HN 0.525 nan 8.360 nan 0.000 0.448 55 M N 0.281 119.892 119.600 0.019 0.000 2.103 55 M HA -0.266 4.207 4.480 -0.011 0.000 0.255 55 M C 2.428 178.725 176.300 -0.005 0.000 1.074 55 M CA 1.984 57.287 55.300 0.005 0.000 1.090 55 M CB -0.485 32.116 32.600 0.002 0.000 1.325 55 M HN 0.097 nan 8.290 nan 0.000 0.403 56 A N 0.166 122.986 122.820 -0.000 0.000 1.877 56 A HA -0.132 4.182 4.320 -0.011 0.000 0.216 56 A C 2.038 179.608 177.584 -0.023 0.000 1.186 56 A CA 1.418 53.441 52.037 -0.024 0.000 0.620 56 A CB -0.876 18.118 19.000 -0.010 0.000 0.822 56 A HN 0.491 nan 8.150 nan 0.000 0.443 57 L N -0.805 120.429 121.223 0.019 0.000 2.156 57 L HA -0.159 4.175 4.340 -0.011 0.000 0.208 57 L C 2.324 179.231 176.870 0.062 0.000 1.095 57 L CA 1.563 56.439 54.840 0.060 0.000 0.770 57 L CB -0.624 41.497 42.059 0.104 0.000 0.914 57 L HN 0.493 nan 8.230 nan 0.000 0.439 58 D N 0.835 121.259 120.400 0.039 0.000 2.103 58 D HA -0.237 4.397 4.640 -0.011 0.000 0.190 58 D C 2.115 178.434 176.300 0.030 0.000 0.997 58 D CA 1.604 55.625 54.000 0.035 0.000 0.833 58 D CB -0.002 40.810 40.800 0.019 0.000 0.961 58 D HN 0.181 nan 8.370 nan 0.000 0.447 59 I N 0.399 120.971 120.570 0.003 0.000 2.361 59 I HA -0.235 3.928 4.170 -0.011 0.000 0.251 59 I C 2.377 178.523 176.117 0.049 0.000 1.133 59 I CA 1.080 62.376 61.300 -0.008 0.000 1.413 59 I CB -0.228 37.721 38.000 -0.085 0.000 1.073 59 I HN 0.116 nan 8.210 nan 0.000 0.424 60 A N 0.077 122.912 122.820 0.025 0.000 1.933 60 A HA -0.218 4.096 4.320 -0.011 0.000 0.218 60 A C 2.210 179.868 177.584 0.123 0.000 1.175 60 A CA 1.453 53.501 52.037 0.017 0.000 0.628 60 A CB -0.447 18.405 19.000 -0.246 0.000 0.814 60 A HN 0.345 nan 8.150 nan 0.000 0.444 61 E N 0.388 120.666 120.200 0.130 0.000 2.108 61 E HA -0.234 4.110 4.350 -0.011 0.000 0.203 61 E C 1.270 177.936 176.600 0.109 0.000 1.022 61 E CA 1.802 58.279 56.400 0.128 0.000 0.823 61 E CB -0.327 29.428 29.700 0.091 0.000 0.744 61 E HN 0.627 nan 8.360 nan 0.000 0.456 62 D N -1.243 119.221 120.400 0.107 0.000 2.301 62 D HA -0.022 4.611 4.640 -0.011 0.000 0.206 62 D C 1.641 178.025 176.300 0.140 0.000 0.979 62 D CA 0.084 54.144 54.000 0.100 0.000 0.874 62 D CB -0.183 40.668 40.800 0.085 0.000 0.968 62 D HN 0.075 nan 8.370 nan 0.000 0.510 63 F N 1.886 121.827 119.950 -0.015 0.000 2.335 63 F HA 0.027 4.548 4.527 -0.011 0.000 0.296 63 F C 0.236 176.017 175.800 -0.031 0.000 1.091 63 F CA 0.772 58.751 58.000 -0.035 0.000 1.399 63 F CB 0.176 39.137 39.000 -0.066 0.000 1.067 63 F HN -0.176 nan 8.300 nan 0.000 0.520 64 E N 1.049 121.236 120.200 -0.022 0.000 2.302 64 E HA -0.180 4.164 4.350 -0.011 0.000 0.186 64 E C -2.356 174.106 176.600 -0.230 0.000 1.444 64 E CA 0.137 56.502 56.400 -0.059 0.000 0.671 64 E CB -1.876 27.790 29.700 -0.058 0.000 1.122 64 E HN 0.275 nan 8.360 nan 0.000 0.366 65 P HA 0.050 nan 4.420 nan 0.000 0.274 65 P C 0.285 177.522 177.300 -0.105 0.000 1.231 65 P CA -0.124 62.808 63.100 -0.281 0.000 0.790 65 P CB 0.824 32.389 31.700 -0.226 0.000 0.951 66 D N 0.675 121.018 120.400 -0.095 0.000 2.194 66 D HA 0.019 4.653 4.640 -0.011 0.000 0.204 66 D C 0.680 177.136 176.300 0.262 0.000 0.964 66 D CA 1.544 55.605 54.000 0.103 0.000 0.846 66 D CB 0.092 40.995 40.800 0.172 0.000 0.962 66 D HN 0.480 nan 8.370 nan 0.000 0.490 67 F N -1.117 118.839 119.950 0.011 0.000 2.711 67 F HA 0.572 5.092 4.527 -0.011 0.000 0.313 67 F C -1.399 174.341 175.800 -0.101 0.000 1.141 67 F CA -1.357 56.644 58.000 0.003 0.000 0.941 67 F CB 1.114 40.124 39.000 0.017 0.000 1.349 67 F HN -0.402 nan 8.300 nan 0.000 0.464 68 I N 1.975 122.603 120.570 0.097 0.000 2.569 68 I HA 0.655 4.819 4.170 -0.011 0.000 0.296 68 I C -1.234 174.915 176.117 0.052 0.000 1.028 68 I CA -1.360 59.896 61.300 -0.074 0.000 1.082 68 I CB 2.243 40.228 38.000 -0.025 0.000 1.264 68 I HN 0.482 nan 8.210 nan 0.000 0.429 69 V N 5.085 124.928 119.914 -0.120 0.000 2.588 69 V HA 0.310 4.424 4.120 -0.011 0.000 0.304 69 V C -1.351 174.801 176.094 0.096 0.000 1.042 69 V CA -0.745 61.561 62.300 0.009 0.000 0.877 69 V CB 1.984 33.685 31.823 -0.204 0.000 0.996 69 V HN 0.544 nan 8.190 nan 0.000 0.425 70 Y N 3.276 123.630 120.300 0.090 0.000 2.334 70 Y HA 0.764 5.307 4.550 -0.010 0.000 0.336 70 Y C 0.306 176.281 175.900 0.125 0.000 0.960 70 Y CA -0.473 57.680 58.100 0.089 0.000 1.164 70 Y CB 1.603 40.108 38.460 0.075 0.000 1.155 70 Y HN 0.698 nan 8.280 nan 0.000 0.478 71 G N 2.935 111.468 108.800 -0.445 0.000 2.530 71 G HA2 0.650 4.604 3.960 -0.011 0.000 0.316 71 G HA3 0.650 4.604 3.960 -0.011 0.000 0.316 71 G C -0.779 173.870 174.900 -0.419 0.000 1.298 71 G CA -0.416 44.528 45.100 -0.260 0.000 0.948 71 G HN 1.132 nan 8.290 nan 0.000 0.486 72 G N 1.489 110.192 108.800 -0.161 0.000 2.356 72 G HA2 0.573 4.527 3.960 -0.011 0.000 0.294 72 G HA3 0.573 4.527 3.960 -0.011 0.000 0.294 72 G C -3.463 171.486 174.900 0.082 0.000 1.423 72 G CA -0.822 44.243 45.100 -0.058 0.000 0.806 72 G HN 0.526 nan 8.290 nan 0.000 0.527 73 P HA 0.181 nan 4.420 nan 0.000 0.265 73 P C 0.146 177.518 177.300 0.121 0.000 1.193 73 P CA 0.286 63.448 63.100 0.103 0.000 0.765 73 P CB 0.469 32.225 31.700 0.094 0.000 0.823 74 N N 3.895 122.654 118.700 0.098 0.000 2.527 74 N HA -0.154 4.580 4.740 -0.011 0.000 0.293 74 N C -1.679 173.876 175.510 0.075 0.000 1.283 74 N CA 0.033 53.125 53.050 0.070 0.000 0.702 74 N CB -0.762 37.752 38.487 0.044 0.000 0.937 74 N HN 0.251 nan 8.380 nan 0.000 0.536 75 P HA -0.132 nan 4.420 nan 0.000 0.221 75 P C 0.861 178.165 177.300 0.006 0.000 1.141 75 P CA 2.009 65.143 63.100 0.056 0.000 0.794 75 P CB 0.058 31.782 31.700 0.040 0.000 0.764 76 A N -1.376 121.442 122.820 -0.004 0.000 2.178 76 A HA 0.405 4.718 4.320 -0.011 0.000 0.211 76 A C 1.315 178.884 177.584 -0.026 0.000 1.157 76 A CA 0.436 52.458 52.037 -0.025 0.000 0.780 76 A CB -0.754 18.225 19.000 -0.034 0.000 0.828 76 A HN 0.244 nan 8.150 nan 0.000 0.476 77 A N 0.254 123.066 122.820 -0.013 0.000 2.296 77 A HA 0.520 4.834 4.320 -0.011 0.000 0.264 77 A C -1.140 176.435 177.584 -0.015 0.000 1.097 77 A CA -0.974 51.053 52.037 -0.017 0.000 0.811 77 A CB -0.016 18.984 19.000 0.000 0.000 1.072 77 A HN 0.136 nan 8.150 nan 0.000 0.495 78 P HA -0.097 nan 4.420 nan 0.000 0.215 78 P C 1.683 178.974 177.300 -0.015 0.000 1.157 78 P CA 1.969 65.059 63.100 -0.016 0.000 0.868 78 P CB -0.024 31.669 31.700 -0.012 0.000 0.788 79 G N 0.663 109.465 108.800 0.002 0.000 2.480 79 G HA2 -0.190 3.764 3.960 -0.011 0.000 0.216 79 G HA3 -0.190 3.764 3.960 -0.011 0.000 0.216 79 G C -0.800 174.076 174.900 -0.039 0.000 1.200 79 G CA 1.143 46.247 45.100 0.006 0.000 0.782 79 G HN 0.262 nan 8.290 nan 0.000 0.554 80 P HA 0.035 nan 4.420 nan 0.000 0.222 80 P C 2.038 179.230 177.300 -0.180 0.000 1.147 80 P CA 1.127 64.140 63.100 -0.144 0.000 0.790 80 P CB 0.036 31.763 31.700 0.046 0.000 0.780 81 S N -0.345 115.301 115.700 -0.090 0.000 2.402 81 S HA -0.144 4.319 4.470 -0.011 0.000 0.229 81 S C 1.888 176.435 174.600 -0.088 0.000 1.021 81 S CA 1.329 59.483 58.200 -0.077 0.000 0.974 81 S CB -0.457 62.715 63.200 -0.047 0.000 0.800 81 S HN 0.105 nan 8.310 nan 0.000 0.484 82 K N 2.355 122.702 120.400 -0.089 0.000 2.057 82 K HA 0.125 4.439 4.320 -0.011 0.000 0.206 82 K C 1.983 178.513 176.600 -0.116 0.000 1.050 82 K CA 1.379 57.620 56.287 -0.077 0.000 0.935 82 K CB -0.768 31.700 32.500 -0.052 0.000 0.715 82 K HN 0.194 nan 8.250 nan 0.000 0.439 83 A N 1.161 123.849 122.820 -0.220 0.000 1.892 83 A HA -0.217 4.097 4.320 -0.011 0.000 0.218 83 A C 2.148 179.600 177.584 -0.219 0.000 1.188 83 A CA 1.924 53.768 52.037 -0.322 0.000 0.631 83 A CB -0.558 17.915 19.000 -0.879 0.000 0.822 83 A HN 0.385 nan 8.150 nan 0.000 0.447 84 R N -0.820 119.560 120.500 -0.199 0.000 2.081 84 R HA -0.152 4.182 4.340 -0.011 0.000 0.235 84 R C 2.331 178.603 176.300 -0.048 0.000 1.131 84 R CA 1.500 57.543 56.100 -0.096 0.000 0.960 84 R CB -0.335 29.925 30.300 -0.066 0.000 0.856 84 R HN 0.815 nan 8.270 nan 0.000 0.436 85 E N 0.856 121.026 120.200 -0.050 0.000 2.072 85 E HA -0.167 4.177 4.350 -0.011 0.000 0.191 85 E C 2.016 178.608 176.600 -0.014 0.000 0.985 85 E CA 1.003 57.388 56.400 -0.026 0.000 0.801 85 E CB 0.078 29.762 29.700 -0.027 0.000 0.750 85 E HN 0.251 nan 8.360 nan 0.000 0.452 86 M N 0.259 119.847 119.600 -0.020 0.000 2.099 86 M HA -0.145 4.328 4.480 -0.011 0.000 0.262 86 M C 2.346 178.661 176.300 0.025 0.000 1.067 86 M CA 1.295 56.596 55.300 0.002 0.000 1.124 86 M CB -0.148 32.451 32.600 -0.002 0.000 1.353 86 M HN 0.173 nan 8.290 nan 0.000 0.410 87 L N -0.400 120.836 121.223 0.023 0.000 2.156 87 L HA -0.080 4.253 4.340 -0.011 0.000 0.208 87 L C 2.741 179.649 176.870 0.063 0.000 1.095 87 L CA 0.761 55.639 54.840 0.064 0.000 0.770 87 L CB -0.712 41.385 42.059 0.064 0.000 0.914 87 L HN 0.280 nan 8.230 nan 0.000 0.439 88 A N -0.542 122.299 122.820 0.035 0.000 2.014 88 A HA -0.229 4.085 4.320 -0.011 0.000 0.218 88 A C 1.894 179.492 177.584 0.024 0.000 1.163 88 A CA 1.869 53.925 52.037 0.032 0.000 0.652 88 A CB -0.409 18.604 19.000 0.021 0.000 0.808 88 A HN 0.367 nan 8.150 nan 0.000 0.449 89 D N -0.269 120.143 120.400 0.019 0.000 2.213 89 D HA -0.006 4.628 4.640 -0.011 0.000 0.205 89 D C 1.507 177.809 176.300 0.004 0.000 0.961 89 D CA 0.879 54.885 54.000 0.009 0.000 0.853 89 D CB 0.017 40.822 40.800 0.007 0.000 0.967 89 D HN 0.495 nan 8.370 nan 0.000 0.496 90 S N 0.015 115.729 115.700 0.024 0.000 2.606 90 S HA -0.044 4.419 4.470 -0.011 0.000 0.257 90 S C 1.284 175.844 174.600 -0.066 0.000 1.327 90 S CA -0.231 57.975 58.200 0.010 0.000 0.984 90 S CB 0.878 64.151 63.200 0.122 0.000 0.941 90 S HN 0.336 nan 8.310 nan 0.000 0.576 91 E N -0.572 119.479 120.200 -0.248 0.000 2.427 91 E HA -0.056 4.288 4.350 -0.011 0.000 0.196 91 E C -0.642 175.757 176.600 -0.335 0.000 1.028 91 E CA 0.381 56.567 56.400 -0.358 0.000 0.864 91 E CB -0.356 29.022 29.700 -0.536 0.000 0.813 91 E HN 0.732 nan 8.360 nan 0.000 0.514 92 Y N 2.070 122.393 120.300 0.038 0.000 2.313 92 Y HA 0.320 4.864 4.550 -0.011 0.000 0.332 92 Y C -2.080 173.862 175.900 0.069 0.000 1.071 92 Y CA -3.300 54.832 58.100 0.054 0.000 1.169 92 Y CB 0.523 39.015 38.460 0.054 0.000 1.192 92 Y HN -0.077 nan 8.280 nan 0.000 0.487 93 P HA 0.198 nan 4.420 nan 0.000 0.265 93 P C -0.933 176.497 177.300 0.216 0.000 1.193 93 P CA 0.208 63.411 63.100 0.172 0.000 0.765 93 P CB 0.638 32.429 31.700 0.152 0.000 0.823 94 A N 2.796 125.712 122.820 0.159 0.000 2.435 94 A HA 0.701 5.015 4.320 -0.011 0.000 0.304 94 A C -1.158 176.517 177.584 0.150 0.000 1.064 94 A CA -0.589 51.555 52.037 0.178 0.000 0.727 94 A CB 1.455 20.549 19.000 0.157 0.000 1.284 94 A HN 0.300 nan 8.150 nan 0.000 0.415 95 V N 2.709 122.739 119.914 0.193 0.000 2.656 95 V HA 0.449 4.563 4.120 -0.011 0.000 0.307 95 V C -0.727 175.513 176.094 0.243 0.000 1.051 95 V CA -0.569 61.843 62.300 0.186 0.000 0.893 95 V CB 1.667 33.616 31.823 0.210 0.000 0.999 95 V HN 0.698 nan 8.190 nan 0.000 0.426 96 I N 5.115 125.830 120.570 0.240 0.000 2.321 96 I HA 0.431 4.595 4.170 -0.011 0.000 0.291 96 I C -0.357 175.922 176.117 0.271 0.000 0.998 96 I CA -0.515 60.957 61.300 0.287 0.000 1.227 96 I CB 1.344 39.495 38.000 0.252 0.000 1.368 96 I HN 0.413 nan 8.210 nan 0.000 0.466 97 I N 5.401 126.132 120.570 0.268 0.000 2.336 97 I HA 0.695 4.859 4.170 -0.011 0.000 0.292 97 I C 0.570 176.800 176.117 0.188 0.000 0.991 97 I CA 0.429 61.865 61.300 0.225 0.000 1.227 97 I CB 1.482 39.621 38.000 0.232 0.000 1.366 97 I HN 0.736 nan 8.210 nan 0.000 0.466 98 G N 5.028 113.926 108.800 0.163 0.000 2.663 98 G HA2 0.538 4.492 3.960 -0.011 0.000 0.299 98 G HA3 0.538 4.492 3.960 -0.011 0.000 0.299 98 G C -1.681 173.283 174.900 0.108 0.000 1.372 98 G CA -0.610 44.570 45.100 0.133 0.000 0.781 98 G HN 0.489 nan 8.290 nan 0.000 0.491 99 D N -1.089 119.364 120.400 0.089 0.000 2.588 99 D HA 0.548 5.182 4.640 -0.011 0.000 0.268 99 D C 1.678 178.008 176.300 0.050 0.000 1.176 99 D CA 0.112 54.157 54.000 0.075 0.000 1.080 99 D CB 1.029 41.878 40.800 0.081 0.000 1.186 99 D HN 0.618 nan 8.370 nan 0.000 0.619 100 A N -0.281 122.566 122.820 0.044 0.000 1.927 100 A HA -0.118 4.196 4.320 -0.011 0.000 0.220 100 A C -0.441 177.149 177.584 0.009 0.000 1.185 100 A CA 1.953 54.005 52.037 0.025 0.000 0.639 100 A CB -1.928 17.090 19.000 0.029 0.000 0.820 100 A HN 0.543 nan 8.150 nan 0.000 0.451 101 P HA -0.111 nan 4.420 nan 0.000 0.218 101 P C 1.623 178.913 177.300 -0.018 0.000 1.148 101 P CA 1.600 64.699 63.100 -0.002 0.000 0.822 101 P CB -0.458 31.246 31.700 0.006 0.000 0.784 102 G N -0.235 108.557 108.800 -0.012 0.000 2.516 102 G HA2 -0.244 3.710 3.960 -0.011 0.000 0.221 102 G HA3 -0.244 3.710 3.960 -0.011 0.000 0.221 102 G C 1.398 176.241 174.900 -0.095 0.000 1.107 102 G CA 0.394 45.469 45.100 -0.041 0.000 0.747 102 G HN 0.266 nan 8.290 nan 0.000 0.567 103 L N -0.449 120.728 121.223 -0.077 0.000 2.191 103 L HA -0.058 4.275 4.340 -0.011 0.000 0.212 103 L C 2.870 179.687 176.870 -0.089 0.000 1.103 103 L CA 1.025 55.807 54.840 -0.097 0.000 0.769 103 L CB -0.244 41.782 42.059 -0.055 0.000 0.908 103 L HN 0.217 nan 8.230 nan 0.000 0.438 104 K N -0.150 120.210 120.400 -0.066 0.000 2.152 104 K HA -0.143 4.170 4.320 -0.011 0.000 0.206 104 K C 1.433 177.994 176.600 -0.065 0.000 1.048 104 K CA 1.575 57.828 56.287 -0.056 0.000 0.933 104 K CB -0.033 32.439 32.500 -0.047 0.000 0.721 104 K HN 0.364 nan 8.250 nan 0.000 0.447 105 V N -2.177 117.686 119.914 -0.084 0.000 3.085 105 V HA 0.197 4.311 4.120 -0.011 0.000 0.345 105 V C 1.420 177.435 176.094 -0.132 0.000 1.397 105 V CA -0.301 61.948 62.300 -0.084 0.000 1.165 105 V CB 0.335 32.120 31.823 -0.063 0.000 1.153 105 V HN 0.053 nan 8.190 nan 0.000 0.495 106 K N 1.086 121.371 120.400 -0.191 0.000 2.057 106 K HA -0.204 4.110 4.320 -0.011 0.000 0.207 106 K C 1.625 178.135 176.600 -0.150 0.000 1.049 106 K CA 2.370 58.462 56.287 -0.324 0.000 0.931 106 K CB -0.087 32.205 32.500 -0.347 0.000 0.714 106 K HN 0.478 nan 8.250 nan 0.000 0.440 107 D N 0.529 120.884 120.400 -0.075 0.000 2.117 107 D HA -0.184 4.450 4.640 -0.011 0.000 0.197 107 D C 1.747 178.044 176.300 -0.006 0.000 0.987 107 D CA 1.182 55.171 54.000 -0.019 0.000 0.829 107 D CB -0.081 40.709 40.800 -0.016 0.000 0.961 107 D HN 0.411 nan 8.370 nan 0.000 0.460 108 E N -0.257 119.930 120.200 -0.023 0.000 2.077 108 E HA -0.166 4.178 4.350 -0.011 0.000 0.193 108 E C 2.072 178.677 176.600 0.009 0.000 0.989 108 E CA 0.762 57.155 56.400 -0.010 0.000 0.800 108 E CB -0.028 29.658 29.700 -0.022 0.000 0.746 108 E HN 0.229 nan 8.360 nan 0.000 0.452 109 M N 0.166 119.772 119.600 0.009 0.000 2.159 109 M HA -0.161 4.313 4.480 -0.011 0.000 0.263 109 M C 2.045 178.419 176.300 0.124 0.000 1.063 109 M CA 1.467 56.808 55.300 0.068 0.000 1.110 109 M CB -0.081 32.567 32.600 0.080 0.000 1.374 109 M HN 0.110 nan 8.290 nan 0.000 0.411 110 E N -0.037 120.248 120.200 0.142 0.000 2.106 110 E HA -0.216 4.127 4.350 -0.011 0.000 0.192 110 E C 1.853 178.493 176.600 0.067 0.000 0.984 110 E CA 1.078 57.556 56.400 0.129 0.000 0.806 110 E CB -0.023 29.759 29.700 0.136 0.000 0.750 110 E HN 0.472 nan 8.360 nan 0.000 0.458 111 E N 0.713 120.941 120.200 0.047 0.000 2.085 111 E HA -0.233 4.111 4.350 -0.011 0.000 0.194 111 E C 1.884 178.500 176.600 0.026 0.000 0.994 111 E CA 1.081 57.498 56.400 0.028 0.000 0.801 111 E CB 0.102 29.813 29.700 0.017 0.000 0.743 111 E HN 0.273 nan 8.360 nan 0.000 0.453 112 Q N -1.093 118.726 119.800 0.032 0.000 2.500 112 Q HA -0.029 4.305 4.340 -0.011 0.000 0.213 112 Q C 1.059 177.081 176.000 0.035 0.000 0.974 112 Q CA 0.573 56.394 55.803 0.030 0.000 0.918 112 Q CB 0.334 29.090 28.738 0.031 0.000 0.980 112 Q HN 0.459 nan 8.270 nan 0.000 0.505 113 G N 0.831 109.655 108.800 0.041 0.000 2.147 113 G HA2 -0.270 3.684 3.960 -0.011 0.000 0.244 113 G HA3 -0.270 3.684 3.960 -0.011 0.000 0.244 113 G C -0.136 174.789 174.900 0.043 0.000 1.005 113 G CA -0.085 45.035 45.100 0.034 0.000 0.713 113 G HN 0.221 nan 8.290 nan 0.000 0.515 114 L N 0.224 121.488 121.223 0.068 0.000 2.343 114 L HA 0.716 5.050 4.340 -0.011 0.000 0.275 114 L C 1.320 178.234 176.870 0.073 0.000 1.056 114 L CA -0.452 54.439 54.840 0.084 0.000 0.804 114 L CB 1.452 43.578 42.059 0.112 0.000 1.203 114 L HN 0.196 nan 8.230 nan 0.000 0.440 115 G N 0.607 109.421 108.800 0.023 0.000 2.528 115 G HA2 0.517 4.471 3.960 -0.011 0.000 0.289 115 G HA3 0.517 4.471 3.960 -0.011 0.000 0.289 115 G C -1.500 173.419 174.900 0.031 0.000 1.192 115 G CA -0.164 44.877 45.100 -0.099 0.000 0.921 115 G HN 0.633 nan 8.290 nan 0.000 0.512 116 Y N -2.111 118.185 120.300 -0.006 0.000 2.519 116 Y HA 0.682 5.226 4.550 -0.011 0.000 0.336 116 Y C -1.039 174.850 175.900 -0.019 0.000 1.089 116 Y CA -1.619 56.489 58.100 0.014 0.000 1.025 116 Y CB 1.356 39.832 38.460 0.027 0.000 1.318 116 Y HN 0.397 nan 8.280 nan 0.000 0.452 117 I N 4.698 125.385 120.570 0.194 0.000 2.439 117 I HA 0.346 4.510 4.170 -0.011 0.000 0.283 117 I C -1.120 175.105 176.117 0.179 0.000 1.023 117 I CA -0.681 60.697 61.300 0.130 0.000 1.100 117 I CB 1.700 39.705 38.000 0.009 0.000 1.238 117 I HN 0.560 nan 8.210 nan 0.000 0.445 118 L N 6.893 128.230 121.223 0.190 0.000 2.265 118 L HA 0.481 4.815 4.340 -0.011 0.000 0.289 118 L C -0.434 176.495 176.870 0.098 0.000 1.033 118 L CA -0.833 54.083 54.840 0.127 0.000 0.814 118 L CB 1.720 43.827 42.059 0.080 0.000 1.203 118 L HN 0.310 nan 8.230 nan 0.000 0.423 119 V N 4.464 124.434 119.914 0.093 0.000 2.294 119 V HA 0.174 4.287 4.120 -0.011 0.000 0.272 119 V C 0.958 177.089 176.094 0.061 0.000 1.027 119 V CA -0.575 61.772 62.300 0.079 0.000 0.823 119 V CB 0.945 32.826 31.823 0.097 0.000 1.030 119 V HN 0.735 nan 8.190 nan 0.000 0.457 120 K N 4.197 124.625 120.400 0.047 0.000 2.097 120 K HA -0.069 4.245 4.320 -0.011 0.000 0.206 120 K C -0.756 175.866 176.600 0.037 0.000 1.049 120 K CA 1.332 57.643 56.287 0.039 0.000 0.933 120 K CB -0.621 31.897 32.500 0.031 0.000 0.717 120 K HN 0.523 nan 8.250 nan 0.000 0.442 121 P HA -0.094 nan 4.420 nan 0.000 0.230 121 P C -0.207 177.105 177.300 0.021 0.000 1.158 121 P CA 0.839 63.946 63.100 0.011 0.000 0.769 121 P CB 0.069 31.758 31.700 -0.017 0.000 0.807 122 D N 0.648 121.074 120.400 0.043 0.000 2.608 122 D HA 0.227 4.860 4.640 -0.011 0.000 0.224 122 D C -0.168 176.194 176.300 0.104 0.000 1.123 122 D CA -0.090 53.952 54.000 0.071 0.000 1.030 122 D CB -0.450 40.404 40.800 0.090 0.000 1.093 122 D HN 0.001 nan 8.370 nan 0.000 0.497 123 A N 3.160 126.055 122.820 0.125 0.000 2.327 123 A HA 0.355 4.669 4.320 -0.011 0.000 0.283 123 A C 0.620 178.313 177.584 0.181 0.000 1.127 123 A CA -0.614 51.509 52.037 0.143 0.000 0.810 123 A CB 0.606 19.692 19.000 0.143 0.000 1.066 123 A HN 0.596 nan 8.150 nan 0.000 0.492 124 M N 2.223 121.891 119.600 0.112 0.000 2.245 124 M HA 0.159 4.633 4.480 -0.011 0.000 0.335 124 M C -0.223 176.032 176.300 -0.077 0.000 1.155 124 M CA -0.165 55.165 55.300 0.051 0.000 1.055 124 M CB 0.010 32.658 32.600 0.079 0.000 1.670 124 M HN 0.669 nan 8.290 nan 0.000 0.447 125 L N 3.803 124.857 121.223 -0.281 0.000 2.472 125 L HA 0.754 5.087 4.340 -0.011 0.000 0.256 125 L C 0.421 177.222 176.870 -0.116 0.000 1.111 125 L CA -0.554 53.924 54.840 -0.604 0.000 0.800 125 L CB -0.349 41.092 42.059 -1.029 0.000 1.286 125 L HN 0.656 nan 8.230 nan 0.000 0.479 126 G N -0.145 108.788 108.800 0.223 0.000 2.915 126 G HA2 0.510 4.463 3.960 -0.011 0.000 0.298 126 G HA3 0.510 4.463 3.960 -0.011 0.000 0.298 126 G C 0.024 174.952 174.900 0.046 0.000 0.837 126 G CA 0.007 45.161 45.100 0.089 0.000 1.752 126 G HN 1.008 nan 8.290 nan 0.000 0.526 127 A N 3.997 126.783 122.820 -0.056 0.000 3.004 127 A HA 0.558 4.871 4.320 -0.011 0.000 0.286 127 A C 0.539 178.062 177.584 -0.101 0.000 1.632 127 A CA -0.443 51.556 52.037 -0.063 0.000 1.339 127 A CB 0.032 18.983 19.000 -0.083 0.000 1.136 127 A HN 0.435 nan 8.150 nan 0.000 0.577 128 R N 0.569 121.051 120.500 -0.029 0.000 2.621 128 R HA 0.322 4.656 4.340 -0.011 0.000 0.292 128 R C 0.783 177.114 176.300 0.050 0.000 0.969 128 R CA -0.715 55.368 56.100 -0.029 0.000 0.887 128 R CB 1.345 31.650 30.300 0.008 0.000 1.180 128 R HN 0.766 nan 8.270 nan 0.000 0.450 129 R N 1.280 121.801 120.500 0.035 0.000 2.193 129 R HA -0.144 4.190 4.340 -0.011 0.000 0.229 129 R C 0.343 176.676 176.300 0.055 0.000 1.110 129 R CA 1.711 57.831 56.100 0.033 0.000 0.988 129 R CB 0.366 30.680 30.300 0.025 0.000 0.871 129 R HN 0.509 nan 8.270 nan 0.000 0.458 130 E N -1.135 119.132 120.200 0.111 0.000 2.347 130 E HA -0.131 4.213 4.350 -0.011 0.000 0.196 130 E C 0.884 177.571 176.600 0.146 0.000 1.008 130 E CA 0.953 57.421 56.400 0.112 0.000 0.852 130 E CB 0.002 29.777 29.700 0.126 0.000 0.783 130 E HN 0.359 nan 8.360 nan 0.000 0.505 131 F N -0.709 119.225 119.950 -0.026 0.000 2.531 131 F HA 0.289 4.809 4.527 -0.011 0.000 0.273 131 F C 0.148 175.897 175.800 -0.084 0.000 0.960 131 F CA -0.451 57.508 58.000 -0.068 0.000 1.207 131 F CB 0.384 39.319 39.000 -0.107 0.000 1.012 131 F HN -0.116 nan 8.300 nan 0.000 0.738 132 L N 3.535 124.640 121.223 -0.196 0.000 2.334 132 L HA 0.247 4.580 4.340 -0.011 0.000 0.286 132 L C -0.363 176.410 176.870 -0.161 0.000 1.108 132 L CA -0.231 54.453 54.840 -0.260 0.000 0.875 132 L CB -0.777 41.240 42.059 -0.070 0.000 1.246 132 L HN 0.302 nan 8.230 nan 0.000 0.439 133 D N 3.684 123.966 120.400 -0.197 0.000 2.487 133 D HA 0.381 5.015 4.640 -0.011 0.000 0.262 133 D C -2.153 174.098 176.300 -0.082 0.000 1.130 133 D CA -2.119 51.815 54.000 -0.110 0.000 1.038 133 D CB 0.668 41.407 40.800 -0.101 0.000 1.142 133 D HN 0.119 nan 8.370 nan 0.000 0.575 134 P HA -0.126 nan 4.420 nan 0.000 0.216 134 P C 1.663 178.953 177.300 -0.017 0.000 1.153 134 P CA 0.876 63.962 63.100 -0.023 0.000 0.858 134 P CB 0.231 31.921 31.700 -0.016 0.000 0.789 135 V N -0.159 119.737 119.914 -0.030 0.000 2.295 135 V HA -0.240 3.874 4.120 -0.011 0.000 0.246 135 V C 2.537 178.621 176.094 -0.016 0.000 1.049 135 V CA 2.093 64.381 62.300 -0.019 0.000 1.024 135 V CB -1.078 30.729 31.823 -0.026 0.000 0.648 135 V HN 0.112 nan 8.190 nan 0.000 0.447 136 E N -0.063 120.095 120.200 -0.070 0.000 2.085 136 E HA -0.255 4.088 4.350 -0.011 0.000 0.194 136 E C 2.143 178.787 176.600 0.074 0.000 0.994 136 E CA 1.706 58.062 56.400 -0.073 0.000 0.801 136 E CB -0.424 29.058 29.700 -0.364 0.000 0.743 136 E HN 0.397 nan 8.360 nan 0.000 0.453 137 M N 0.192 119.819 119.600 0.045 0.000 2.080 137 M HA -0.152 4.322 4.480 -0.011 0.000 0.260 137 M C 2.086 178.468 176.300 0.137 0.000 1.068 137 M CA 2.211 57.575 55.300 0.107 0.000 1.109 137 M CB -0.814 31.814 32.600 0.047 0.000 1.342 137 M HN 0.199 nan 8.290 nan 0.000 0.405 138 A N 0.546 123.415 122.820 0.082 0.000 1.902 138 A HA -0.136 4.178 4.320 -0.011 0.000 0.217 138 A C 2.134 179.767 177.584 0.082 0.000 1.181 138 A CA 1.616 53.697 52.037 0.073 0.000 0.623 138 A CB -0.909 18.116 19.000 0.041 0.000 0.818 138 A HN 0.619 nan 8.150 nan 0.000 0.443 139 I N -2.041 118.584 120.570 0.091 0.000 2.226 139 I HA -0.269 3.894 4.170 -0.011 0.000 0.245 139 I C 2.448 178.618 176.117 0.089 0.000 1.100 139 I CA 1.719 63.070 61.300 0.085 0.000 1.374 139 I CB -0.428 37.631 38.000 0.099 0.000 1.057 139 I HN 0.532 nan 8.210 nan 0.000 0.413 140 Y N 2.062 122.378 120.300 0.027 0.000 2.097 140 Y HA -0.296 4.248 4.550 -0.010 0.000 0.282 140 Y C 2.486 178.361 175.900 -0.041 0.000 1.152 140 Y CA 1.820 59.881 58.100 -0.064 0.000 1.136 140 Y CB -0.368 38.000 38.460 -0.154 0.000 0.975 140 Y HN 0.160 nan 8.280 nan 0.000 0.498 141 N N 0.217 118.967 118.700 0.083 0.000 2.166 141 N HA -0.175 4.559 4.740 -0.011 0.000 0.186 141 N C 1.943 177.434 175.510 -0.032 0.000 1.019 141 N CA 1.197 54.269 53.050 0.036 0.000 0.856 141 N CB -0.425 38.127 38.487 0.109 0.000 0.993 141 N HN 0.517 nan 8.380 nan 0.000 0.426 142 A N 1.668 124.478 122.820 -0.017 0.000 1.883 142 A HA -0.176 4.137 4.320 -0.011 0.000 0.217 142 A C 1.852 179.396 177.584 -0.066 0.000 1.186 142 A CA 1.670 53.696 52.037 -0.020 0.000 0.624 142 A CB -0.460 18.540 19.000 0.000 0.000 0.822 142 A HN 0.172 nan 8.150 nan 0.000 0.444 143 D N -0.522 119.802 120.400 -0.127 0.000 2.117 143 D HA -0.122 4.512 4.640 -0.011 0.000 0.197 143 D C 1.896 178.064 176.300 -0.221 0.000 0.987 143 D CA 1.419 55.320 54.000 -0.165 0.000 0.829 143 D CB -0.448 40.232 40.800 -0.200 0.000 0.961 143 D HN 0.362 nan 8.370 nan 0.000 0.460 144 L N 0.473 121.493 121.223 -0.337 0.000 2.046 144 L HA -0.082 4.251 4.340 -0.011 0.000 0.208 144 L C 2.288 179.060 176.870 -0.163 0.000 1.077 144 L CA 1.437 56.100 54.840 -0.295 0.000 0.747 144 L CB -0.449 41.397 42.059 -0.354 0.000 0.896 144 L HN -0.029 nan 8.230 nan 0.000 0.432 145 M N -0.820 118.735 119.600 -0.074 0.000 2.108 145 M HA -0.269 4.205 4.480 -0.011 0.000 0.261 145 M C 2.287 178.570 176.300 -0.029 0.000 1.066 145 M CA 2.091 57.404 55.300 0.023 0.000 1.107 145 M CB -0.153 32.514 32.600 0.111 0.000 1.356 145 M HN 0.237 nan 8.290 nan 0.000 0.406 146 K N 0.045 120.423 120.400 -0.038 0.000 2.063 146 K HA -0.118 4.195 4.320 -0.011 0.000 0.208 146 K C 1.439 177.993 176.600 -0.077 0.000 1.048 146 K CA 1.964 58.231 56.287 -0.033 0.000 0.928 146 K CB -0.846 31.638 32.500 -0.028 0.000 0.713 146 K HN 0.323 nan 8.250 nan 0.000 0.442 147 V N 1.062 120.903 119.914 -0.121 0.000 2.237 147 V HA -0.242 3.871 4.120 -0.011 0.000 0.245 147 V C 2.327 178.299 176.094 -0.203 0.000 1.046 147 V CA 2.041 64.262 62.300 -0.132 0.000 1.007 147 V CB -0.456 31.283 31.823 -0.139 0.000 0.638 147 V HN 0.306 nan 8.190 nan 0.000 0.445 148 L N -0.063 120.940 121.223 -0.367 0.000 2.131 148 L HA -0.161 4.173 4.340 -0.011 0.000 0.210 148 L C 2.623 179.056 176.870 -0.729 0.000 1.092 148 L CA 1.455 55.888 54.840 -0.679 0.000 0.759 148 L CB -0.843 40.512 42.059 -1.172 0.000 0.903 148 L HN 0.379 nan 8.230 nan 0.000 0.435 149 A N 0.149 122.693 122.820 -0.461 0.000 1.843 149 A HA 0.002 4.316 4.320 -0.011 0.000 0.213 149 A C 2.497 180.085 177.584 0.005 0.000 1.202 149 A CA 1.389 53.399 52.037 -0.045 0.000 0.607 149 A CB -0.693 18.402 19.000 0.158 0.000 0.847 149 A HN 0.333 nan 8.150 nan 0.000 0.445 150 A N -0.386 122.440 122.820 0.009 0.000 2.014 150 A HA 0.014 4.327 4.320 -0.011 0.000 0.218 150 A C 2.274 179.960 177.584 0.170 0.000 1.163 150 A CA 2.105 54.191 52.037 0.081 0.000 0.652 150 A CB -1.142 17.900 19.000 0.071 0.000 0.808 150 A HN 0.720 nan 8.150 nan 0.000 0.449 151 T N -4.231 110.388 114.554 0.108 0.000 3.055 151 T HA 0.325 4.669 4.350 -0.011 0.000 0.265 151 T C 1.505 176.300 174.700 0.157 0.000 1.111 151 T CA 1.255 63.472 62.100 0.195 0.000 1.118 151 T CB -0.177 68.725 68.868 0.057 0.000 0.909 151 T HN 1.638 nan 8.240 nan 0.000 0.501 152 G N 0.149 108.966 108.800 0.028 0.000 2.157 152 G HA2 -0.286 3.668 3.960 -0.011 0.000 0.239 152 G HA3 -0.286 3.668 3.960 -0.011 0.000 0.239 152 G C 0.863 175.765 174.900 0.004 0.000 0.982 152 G CA 0.176 45.262 45.100 -0.023 0.000 0.650 152 G HN 0.497 nan 8.290 nan 0.000 0.527 153 V N 0.188 120.084 119.914 -0.031 0.000 2.332 153 V HA -0.137 3.977 4.120 -0.011 0.000 0.248 153 V C 2.416 178.577 176.094 0.111 0.000 1.055 153 V CA 2.521 64.809 62.300 -0.020 0.000 1.038 153 V CB -0.662 31.091 31.823 -0.117 0.000 0.651 153 V HN 0.539 nan 8.190 nan 0.000 0.450 154 F N -0.442 119.529 119.950 0.035 0.000 2.269 154 F HA -0.166 4.356 4.527 -0.010 0.000 0.301 154 F C 2.706 178.532 175.800 0.044 0.000 1.082 154 F CA 1.137 59.164 58.000 0.046 0.000 1.360 154 F CB -0.124 38.900 39.000 0.040 0.000 1.041 154 F HN 0.020 nan 8.300 nan 0.000 0.512 155 R N 0.327 120.948 120.500 0.202 0.000 2.092 155 R HA -0.118 4.215 4.340 -0.011 0.000 0.231 155 R C 2.058 178.410 176.300 0.087 0.000 1.119 155 R CA 1.052 57.216 56.100 0.106 0.000 0.970 155 R CB -0.296 30.021 30.300 0.029 0.000 0.864 155 R HN 0.103 nan 8.270 nan 0.000 0.440 156 V N 0.125 120.086 119.914 0.079 0.000 2.343 156 V HA -0.222 3.891 4.120 -0.011 0.000 0.247 156 V C 2.304 178.433 176.094 0.058 0.000 1.051 156 V CA 1.543 63.872 62.300 0.049 0.000 1.036 156 V CB -0.205 31.641 31.823 0.038 0.000 0.654 156 V HN 0.162 nan 8.190 nan 0.000 0.451 157 V N -0.125 119.862 119.914 0.121 0.000 2.261 157 V HA -0.360 3.754 4.120 -0.011 0.000 0.246 157 V C 2.477 178.686 176.094 0.192 0.000 1.047 157 V CA 2.462 64.844 62.300 0.136 0.000 1.015 157 V CB -0.778 31.204 31.823 0.266 0.000 0.642 157 V HN 0.651 nan 8.190 nan 0.000 0.446 158 Q N -0.007 119.923 119.800 0.216 0.000 2.096 158 Q HA -0.312 4.021 4.340 -0.011 0.000 0.208 158 Q C 2.202 178.326 176.000 0.207 0.000 0.993 158 Q CA 2.526 58.469 55.803 0.233 0.000 0.862 158 Q CB -0.161 28.676 28.738 0.166 0.000 0.915 158 Q HN 0.750 nan 8.270 nan 0.000 0.416 159 E N -0.002 120.266 120.200 0.115 0.000 2.031 159 E HA -0.188 4.155 4.350 -0.011 0.000 0.193 159 E C 2.050 178.674 176.600 0.040 0.000 0.994 159 E CA 0.844 57.286 56.400 0.070 0.000 0.800 159 E CB -0.228 29.488 29.700 0.026 0.000 0.752 159 E HN 0.512 nan 8.360 nan 0.000 0.447 160 A N 1.118 123.918 122.820 -0.033 0.000 1.884 160 A HA -0.226 4.088 4.320 -0.011 0.000 0.219 160 A C 2.012 179.511 177.584 -0.141 0.000 1.197 160 A CA 1.594 53.534 52.037 -0.162 0.000 0.637 160 A CB -1.065 17.730 19.000 -0.341 0.000 0.827 160 A HN 0.238 nan 8.150 nan 0.000 0.450 161 F N -0.327 119.645 119.950 0.036 0.000 2.206 161 F HA -0.136 4.385 4.527 -0.011 0.000 0.298 161 F C 2.264 178.117 175.800 0.088 0.000 1.090 161 F CA 0.961 58.995 58.000 0.055 0.000 1.323 161 F CB -0.059 39.025 39.000 0.141 0.000 1.028 161 F HN 0.203 nan 8.300 nan 0.000 0.492 162 D N 0.429 121.004 120.400 0.292 0.000 2.097 162 D HA -0.157 4.477 4.640 -0.011 0.000 0.195 162 D C 2.012 178.399 176.300 0.145 0.000 0.989 162 D CA 1.224 55.367 54.000 0.238 0.000 0.827 162 D CB -0.335 40.611 40.800 0.243 0.000 0.966 162 D HN 0.357 nan 8.370 nan 0.000 0.456 163 E N 0.222 120.472 120.200 0.083 0.000 2.070 163 E HA -0.210 4.133 4.350 -0.011 0.000 0.197 163 E C 2.086 178.689 176.600 0.005 0.000 1.004 163 E CA 0.640 57.056 56.400 0.026 0.000 0.805 163 E CB -0.141 29.549 29.700 -0.018 0.000 0.744 163 E HN 0.097 nan 8.360 nan 0.000 0.451 164 L N 0.920 122.125 121.223 -0.030 0.000 2.083 164 L HA -0.139 4.195 4.340 -0.011 0.000 0.209 164 L C 2.032 178.881 176.870 -0.035 0.000 1.083 164 L CA 1.448 56.211 54.840 -0.128 0.000 0.752 164 L CB -0.201 41.662 42.059 -0.327 0.000 0.899 164 L HN 0.144 nan 8.230 nan 0.000 0.433 165 I N -0.776 119.862 120.570 0.113 0.000 2.315 165 I HA -0.215 3.949 4.170 -0.011 0.000 0.248 165 I C 2.276 178.476 176.117 0.138 0.000 1.117 165 I CA 0.847 62.282 61.300 0.224 0.000 1.404 165 I CB -0.292 37.878 38.000 0.283 0.000 1.071 165 I HN 0.265 nan 8.210 nan 0.000 0.419 166 E N 0.756 121.013 120.200 0.095 0.000 2.152 166 E HA -0.155 4.189 4.350 -0.011 0.000 0.192 166 E C 2.096 178.724 176.600 0.047 0.000 0.983 166 E CA 0.791 57.231 56.400 0.067 0.000 0.818 166 E CB -0.124 29.609 29.700 0.056 0.000 0.758 166 E HN 0.314 nan 8.360 nan 0.000 0.467 167 K N 0.794 121.213 120.400 0.031 0.000 2.097 167 K HA -0.036 4.278 4.320 -0.011 0.000 0.206 167 K C 1.990 178.613 176.600 0.039 0.000 1.049 167 K CA 1.111 57.409 56.287 0.018 0.000 0.933 167 K CB -0.554 31.939 32.500 -0.013 0.000 0.717 167 K HN 0.097 nan 8.250 nan 0.000 0.442 168 A N 1.577 124.440 122.820 0.071 0.000 1.969 168 A HA -0.128 4.186 4.320 -0.011 0.000 0.218 168 A C 1.896 179.526 177.584 0.076 0.000 1.169 168 A CA 1.278 53.378 52.037 0.105 0.000 0.635 168 A CB -0.209 18.912 19.000 0.202 0.000 0.810 168 A HN 0.252 nan 8.150 nan 0.000 0.445 169 K N 0.019 120.459 120.400 0.066 0.000 2.366 169 K HA -0.026 4.288 4.320 -0.011 0.000 0.198 169 K C 0.175 176.792 176.600 0.030 0.000 1.044 169 K CA 0.688 57.001 56.287 0.044 0.000 0.973 169 K CB 0.128 32.654 32.500 0.044 0.000 0.767 169 K HN 0.407 nan 8.250 nan 0.000 0.475 170 E N 1.234 121.452 120.200 0.029 0.000 2.368 170 E HA -0.010 4.333 4.350 -0.011 0.000 0.188 170 E C -0.648 175.964 176.600 0.020 0.000 1.061 170 E CA -0.110 56.302 56.400 0.019 0.000 0.933 170 E CB -0.708 29.001 29.700 0.015 0.000 1.091 170 E HN 0.074 nan 8.360 nan 0.000 0.458 171 D N 2.295 122.711 120.400 0.027 0.000 3.306 171 D HA -0.233 4.400 4.640 -0.011 0.000 0.194 171 D C -0.986 175.329 176.300 0.024 0.000 1.231 171 D CA 1.035 55.053 54.000 0.030 0.000 0.840 171 D CB -0.597 40.216 40.800 0.022 0.000 0.851 171 D HN 0.262 nan 8.370 nan 0.000 0.406 172 E N 1.653 121.869 120.200 0.027 0.000 2.656 172 E HA 0.156 4.500 4.350 -0.011 0.000 0.395 172 E C -0.446 176.165 176.600 0.018 0.000 1.028 172 E CA -0.290 56.122 56.400 0.021 0.000 0.728 172 E CB 0.444 30.150 29.700 0.010 0.000 1.577 172 E HN 0.275 nan 8.360 nan 0.000 0.384 173 I N 3.080 123.669 120.570 0.031 0.000 2.293 173 I HA 0.067 4.231 4.170 -0.011 0.000 0.299 173 I C 0.770 176.892 176.117 0.009 0.000 1.153 173 I CA 0.035 61.343 61.300 0.014 0.000 1.302 173 I CB -0.058 37.960 38.000 0.030 0.000 1.460 173 I HN 0.342 nan 8.210 nan 0.000 0.552 174 S N 3.380 119.077 115.700 -0.005 0.000 2.681 174 S HA 0.228 4.691 4.470 -0.011 0.000 0.270 174 S C 0.952 175.541 174.600 -0.018 0.000 1.209 174 S CA -0.530 57.666 58.200 -0.007 0.000 0.988 174 S CB 1.828 65.023 63.200 -0.009 0.000 1.006 174 S HN 0.529 nan 8.310 nan 0.000 0.558 175 E N 0.596 120.787 120.200 -0.015 0.000 2.204 175 E HA -0.029 4.314 4.350 -0.011 0.000 0.194 175 E C 1.309 177.886 176.600 -0.039 0.000 0.989 175 E CA 1.071 57.458 56.400 -0.021 0.000 0.824 175 E CB -0.162 29.532 29.700 -0.010 0.000 0.756 175 E HN 0.618 nan 8.360 nan 0.000 0.477 176 N N 0.687 119.365 118.700 -0.036 0.000 2.515 176 N HA -0.074 4.660 4.740 -0.011 0.000 0.185 176 N C 0.286 175.759 175.510 -0.060 0.000 1.109 176 N CA 0.563 53.585 53.050 -0.046 0.000 0.903 176 N CB 0.203 38.670 38.487 -0.033 0.000 0.969 176 N HN 0.189 nan 8.380 nan 0.000 0.450 177 D N 0.503 120.866 120.400 -0.062 0.000 2.323 177 D HA 0.059 4.692 4.640 -0.011 0.000 0.209 177 D C 0.626 176.856 176.300 -0.116 0.000 0.973 177 D CA 0.136 54.089 54.000 -0.078 0.000 0.874 177 D CB 0.437 41.198 40.800 -0.065 0.000 0.930 177 D HN 0.220 nan 8.370 nan 0.000 0.521 178 L N 2.932 124.083 121.223 -0.120 0.000 2.410 178 L HA 0.162 4.496 4.340 -0.011 0.000 0.273 178 L C -1.909 174.835 176.870 -0.210 0.000 1.152 178 L CA -1.593 53.151 54.840 -0.159 0.000 0.855 178 L CB 0.087 42.075 42.059 -0.119 0.000 1.129 178 L HN -0.206 nan 8.230 nan 0.000 0.463 179 P HA 0.051 nan 4.420 nan 0.000 0.267 179 P C -0.968 176.060 177.300 -0.452 0.000 1.200 179 P CA -0.056 62.860 63.100 -0.307 0.000 0.772 179 P CB 0.460 31.955 31.700 -0.341 0.000 0.855 180 K N 2.199 122.310 120.400 -0.482 0.000 3.029 180 K HA 0.372 4.686 4.320 -0.011 0.000 0.169 180 K C -0.686 175.691 176.600 -0.372 0.000 1.090 180 K CA -0.127 55.649 56.287 -0.851 0.000 0.883 180 K CB 0.378 32.549 32.500 -0.549 0.000 1.080 180 K HN 0.354 nan 8.250 nan 0.000 0.613 181 L N 1.450 122.549 121.223 -0.207 0.000 2.317 181 L HA 0.571 4.905 4.340 -0.011 0.000 0.281 181 L C -0.447 176.519 176.870 0.160 0.000 1.024 181 L CA -1.313 53.526 54.840 -0.000 0.000 0.810 181 L CB 1.913 43.944 42.059 -0.047 0.000 1.240 181 L HN -0.001 nan 8.230 nan 0.000 0.427 182 V N 4.809 124.796 119.914 0.123 0.000 2.376 182 V HA 0.428 4.542 4.120 -0.011 0.000 0.287 182 V C -0.032 176.100 176.094 0.064 0.000 1.015 182 V CA -0.305 62.060 62.300 0.108 0.000 0.834 182 V CB 1.869 33.749 31.823 0.095 0.000 1.001 182 V HN 0.506 nan 8.190 nan 0.000 0.428 183 I N 5.882 126.487 120.570 0.058 0.000 2.377 183 I HA 0.611 4.774 4.170 -0.011 0.000 0.293 183 I C -0.356 175.782 176.117 0.035 0.000 0.987 183 I CA -0.108 61.217 61.300 0.042 0.000 1.185 183 I CB 1.746 39.772 38.000 0.043 0.000 1.341 183 I HN 0.797 nan 8.210 nan 0.000 0.455 184 D N 4.649 125.065 120.400 0.027 0.000 2.921 184 D HA 0.195 4.829 4.640 -0.011 0.000 0.329 184 D C 0.731 177.042 176.300 0.018 0.000 1.293 184 D CA -0.799 53.214 54.000 0.021 0.000 0.964 184 D CB 0.534 41.346 40.800 0.021 0.000 1.435 184 D HN 0.248 nan 8.370 nan 0.000 0.548 185 R N -0.409 120.100 120.500 0.014 0.000 2.103 185 R HA -0.137 4.197 4.340 -0.011 0.000 0.242 185 R C 0.752 177.062 176.300 0.017 0.000 1.142 185 R CA 1.557 57.664 56.100 0.013 0.000 0.960 185 R CB -0.484 29.820 30.300 0.007 0.000 0.858 185 R HN 0.397 nan 8.270 nan 0.000 0.439 186 N N -0.084 118.625 118.700 0.015 0.000 2.512 186 N HA -0.062 4.672 4.740 -0.011 0.000 0.183 186 N C 1.251 176.773 175.510 0.019 0.000 1.073 186 N CA 1.057 54.116 53.050 0.015 0.000 0.911 186 N CB -0.163 38.331 38.487 0.012 0.000 0.964 186 N HN 0.249 nan 8.380 nan 0.000 0.447 187 T N 1.456 116.023 114.554 0.022 0.000 2.803 187 T HA -0.046 4.298 4.350 -0.011 0.000 0.269 187 T C 1.957 176.674 174.700 0.029 0.000 1.052 187 T CA 0.636 62.750 62.100 0.023 0.000 1.136 187 T CB -0.098 68.785 68.868 0.024 0.000 0.864 187 T HN 0.232 nan 8.240 nan 0.000 0.467 188 L N 0.367 121.615 121.223 0.041 0.000 2.265 188 L HA 0.005 4.339 4.340 -0.011 0.000 0.215 188 L C 2.194 179.095 176.870 0.053 0.000 1.117 188 L CA 0.768 55.648 54.840 0.066 0.000 0.782 188 L CB -0.546 41.573 42.059 0.101 0.000 0.914 188 L HN 0.306 nan 8.230 nan 0.000 0.441 189 L N -0.233 121.009 121.223 0.032 0.000 2.291 189 L HA -0.152 4.182 4.340 -0.011 0.000 0.214 189 L C 1.707 178.587 176.870 0.017 0.000 1.120 189 L CA 0.971 55.823 54.840 0.020 0.000 0.799 189 L CB -0.242 41.824 42.059 0.011 0.000 0.925 189 L HN 0.378 nan 8.230 nan 0.000 0.446 190 E N -0.657 119.552 120.200 0.016 0.000 2.465 190 E HA 0.145 4.488 4.350 -0.011 0.000 0.195 190 E C 0.029 176.633 176.600 0.007 0.000 1.028 190 E CA -0.210 56.195 56.400 0.009 0.000 0.899 190 E CB 0.324 30.027 29.700 0.005 0.000 1.032 190 E HN 0.266 nan 8.360 nan 0.000 0.468 191 R N 0.843 121.351 120.500 0.013 0.000 2.787 191 R HA 0.349 4.683 4.340 -0.011 0.000 0.271 191 R C -0.172 176.132 176.300 0.006 0.000 0.993 191 R CA -0.568 55.534 56.100 0.003 0.000 0.993 191 R CB 0.848 31.147 30.300 -0.001 0.000 1.155 191 R HN 0.087 nan 8.270 nan 0.000 0.486 192 E N 0.835 121.027 120.200 -0.013 0.000 2.723 192 E HA 0.016 4.360 4.350 -0.011 0.000 0.219 192 E C 0.421 176.989 176.600 -0.053 0.000 1.060 192 E CA -0.062 56.331 56.400 -0.013 0.000 1.291 192 E CB 0.717 30.409 29.700 -0.013 0.000 1.265 192 E HN 0.525 nan 8.360 nan 0.000 0.438 193 E N 0.438 120.577 120.200 -0.102 0.000 2.031 193 E HA -0.112 4.232 4.350 -0.011 0.000 0.193 193 E C -0.330 176.019 176.600 -0.419 0.000 0.994 193 E CA 1.179 57.396 56.400 -0.305 0.000 0.800 193 E CB 0.181 29.612 29.700 -0.448 0.000 0.752 193 E HN 0.115 nan 8.360 nan 0.000 0.447 194 F N 0.341 120.292 119.950 0.002 0.000 2.443 194 F HA 0.293 4.816 4.527 -0.008 0.000 0.335 194 F C 1.346 177.148 175.800 0.003 0.000 1.104 194 F CA -0.504 57.499 58.000 0.005 0.000 1.013 194 F CB 1.574 40.575 39.000 0.002 0.000 1.136 194 F HN 0.010 nan 8.300 nan 0.000 0.470 195 E N 1.731 122.044 120.200 0.188 0.000 2.170 195 E HA -0.116 4.228 4.350 -0.011 0.000 0.191 195 E C 0.078 176.744 176.600 0.111 0.000 0.981 195 E CA 0.305 56.772 56.400 0.112 0.000 0.830 195 E CB 0.165 29.915 29.700 0.083 0.000 0.775 195 E HN 0.648 nan 8.360 nan 0.000 0.470 196 N N 0.670 119.456 118.700 0.144 0.000 2.426 196 N HA 0.093 4.827 4.740 -0.011 0.000 0.275 196 N C -1.809 173.727 175.510 0.043 0.000 1.019 196 N CA -1.717 51.393 53.050 0.100 0.000 0.941 196 N CB 1.623 40.181 38.487 0.118 0.000 1.123 196 N HN -0.163 nan 8.380 nan 0.000 0.486 197 P HA -0.110 nan 4.420 nan 0.000 0.221 197 P C 0.372 177.484 177.300 -0.313 0.000 1.150 197 P CA 1.238 64.218 63.100 -0.200 0.000 0.800 197 P CB 0.043 31.548 31.700 -0.325 0.000 0.787 198 Y N 0.725 120.990 120.300 -0.059 0.000 2.314 198 Y HA 0.049 4.597 4.550 -0.003 0.000 0.293 198 Y C 2.855 178.654 175.900 -0.169 0.000 1.129 198 Y CA 0.974 59.021 58.100 -0.089 0.000 1.201 198 Y CB -1.498 36.925 38.460 -0.062 0.000 0.999 198 Y HN -0.061 nan 8.280 nan 0.000 0.541 199 A N 0.282 123.047 122.820 -0.092 0.000 1.883 199 A HA -0.277 4.037 4.320 -0.011 0.000 0.217 199 A C 2.352 179.468 177.584 -0.780 0.000 1.186 199 A CA 1.977 53.784 52.037 -0.383 0.000 0.624 199 A CB -0.882 17.926 19.000 -0.320 0.000 0.822 199 A HN 0.516 nan 8.150 nan 0.000 0.444 200 M N 0.336 119.568 119.600 -0.614 0.000 2.082 200 M HA -0.187 4.287 4.480 -0.011 0.000 0.258 200 M C 2.088 178.231 176.300 -0.261 0.000 1.069 200 M CA 2.599 57.642 55.300 -0.427 0.000 1.102 200 M CB -0.297 32.269 32.600 -0.056 0.000 1.336 200 M HN 0.445 nan 8.290 nan 0.000 0.404 201 V N -2.540 117.260 119.914 -0.190 0.000 2.719 201 V HA -0.150 3.964 4.120 -0.011 0.000 0.252 201 V C 1.903 177.939 176.094 -0.098 0.000 1.065 201 V CA 1.552 63.785 62.300 -0.112 0.000 1.086 201 V CB -1.002 30.772 31.823 -0.082 0.000 0.700 201 V HN 0.433 nan 8.190 nan 0.000 0.467 202 K N 1.248 121.570 120.400 -0.130 0.000 2.025 202 K HA 0.051 4.365 4.320 -0.011 0.000 0.207 202 K C 2.498 179.018 176.600 -0.133 0.000 1.049 202 K CA 1.565 57.785 56.287 -0.113 0.000 0.933 202 K CB -0.599 31.830 32.500 -0.118 0.000 0.714 202 K HN 0.554 nan 8.250 nan 0.000 0.438 203 A N 1.381 124.064 122.820 -0.230 0.000 1.917 203 A HA -0.227 4.086 4.320 -0.011 0.000 0.219 203 A C 2.153 179.704 177.584 -0.055 0.000 1.182 203 A CA 1.821 53.774 52.037 -0.140 0.000 0.633 203 A CB -0.565 18.334 19.000 -0.169 0.000 0.819 203 A HN 0.215 nan 8.150 nan 0.000 0.448 204 M N -0.632 118.934 119.600 -0.057 0.000 2.117 204 M HA -0.156 4.317 4.480 -0.011 0.000 0.262 204 M C 2.527 178.812 176.300 -0.024 0.000 1.065 204 M CA 1.475 56.760 55.300 -0.024 0.000 1.114 204 M CB -0.442 32.144 32.600 -0.024 0.000 1.361 204 M HN 0.484 nan 8.290 nan 0.000 0.408 205 A N 0.441 123.241 122.820 -0.034 0.000 1.902 205 A HA -0.052 4.261 4.320 -0.011 0.000 0.217 205 A C 2.394 179.963 177.584 -0.024 0.000 1.181 205 A CA 1.887 53.910 52.037 -0.025 0.000 0.623 205 A CB -0.956 18.029 19.000 -0.026 0.000 0.818 205 A HN 0.494 nan 8.150 nan 0.000 0.443 206 A N -0.210 122.590 122.820 -0.033 0.000 1.908 206 A HA -0.082 4.232 4.320 -0.011 0.000 0.218 206 A C 2.166 179.733 177.584 -0.029 0.000 1.181 206 A CA 1.564 53.581 52.037 -0.033 0.000 0.627 206 A CB -0.607 18.369 19.000 -0.039 0.000 0.818 206 A HN 0.478 nan 8.150 nan 0.000 0.445 207 L N -1.093 120.116 121.223 -0.023 0.000 2.141 207 L HA -0.167 4.166 4.340 -0.011 0.000 0.209 207 L C 2.655 179.520 176.870 -0.008 0.000 1.094 207 L CA 1.640 56.470 54.840 -0.017 0.000 0.763 207 L CB -0.432 41.623 42.059 -0.007 0.000 0.908 207 L HN 0.483 nan 8.230 nan 0.000 0.437 208 E N 1.061 121.258 120.200 -0.006 0.000 2.047 208 E HA -0.194 4.149 4.350 -0.011 0.000 0.191 208 E C 2.073 178.674 176.600 0.003 0.000 0.987 208 E CA 1.405 57.805 56.400 0.000 0.000 0.799 208 E CB -0.168 29.532 29.700 -0.001 0.000 0.752 208 E HN 0.375 nan 8.360 nan 0.000 0.449 209 I N 0.491 121.060 120.570 -0.002 0.000 2.179 209 I HA -0.294 3.869 4.170 -0.011 0.000 0.242 209 I C 2.412 178.533 176.117 0.008 0.000 1.088 209 I CA 1.148 62.450 61.300 0.003 0.000 1.357 209 I CB -0.479 37.520 38.000 -0.003 0.000 1.051 209 I HN 0.200 nan 8.210 nan 0.000 0.409 210 A N 0.225 123.042 122.820 -0.005 0.000 1.908 210 A HA -0.300 4.014 4.320 -0.011 0.000 0.218 210 A C 2.335 179.933 177.584 0.023 0.000 1.181 210 A CA 2.165 54.201 52.037 -0.003 0.000 0.627 210 A CB -0.719 18.263 19.000 -0.030 0.000 0.818 210 A HN 0.530 nan 8.150 nan 0.000 0.445 211 E N -0.142 120.068 120.200 0.018 0.000 2.051 211 E HA -0.215 4.129 4.350 -0.011 0.000 0.192 211 E C 1.546 178.167 176.600 0.036 0.000 0.991 211 E CA 1.257 57.674 56.400 0.028 0.000 0.799 211 E CB -0.172 29.540 29.700 0.020 0.000 0.748 211 E HN 0.585 nan 8.360 nan 0.000 0.449 212 N N 0.378 119.096 118.700 0.030 0.000 2.364 212 N HA -0.124 4.610 4.740 -0.011 0.000 0.183 212 N C 1.822 177.359 175.510 0.046 0.000 1.022 212 N CA 0.663 53.733 53.050 0.034 0.000 0.883 212 N CB -0.094 38.408 38.487 0.026 0.000 0.965 212 N HN 0.081 nan 8.380 nan 0.000 0.438 213 V N 1.644 121.593 119.914 0.057 0.000 2.469 213 V HA -0.236 3.878 4.120 -0.011 0.000 0.251 213 V C 2.448 178.592 176.094 0.084 0.000 1.064 213 V CA 1.715 64.065 62.300 0.083 0.000 1.066 213 V CB -0.876 31.018 31.823 0.119 0.000 0.667 213 V HN 0.291 nan 8.190 nan 0.000 0.461 214 A N -0.046 122.822 122.820 0.079 0.000 1.883 214 A HA -0.272 4.041 4.320 -0.011 0.000 0.217 214 A C 2.037 179.664 177.584 0.072 0.000 1.186 214 A CA 2.084 54.168 52.037 0.079 0.000 0.624 214 A CB -0.604 18.441 19.000 0.074 0.000 0.822 214 A HN 0.571 nan 8.150 nan 0.000 0.444 215 D N -0.199 120.237 120.400 0.059 0.000 2.117 215 D HA -0.106 4.527 4.640 -0.011 0.000 0.197 215 D C 2.116 178.446 176.300 0.050 0.000 0.987 215 D CA 1.594 55.627 54.000 0.054 0.000 0.829 215 D CB -0.416 40.409 40.800 0.041 0.000 0.961 215 D HN 0.266 nan 8.370 nan 0.000 0.460 216 V N 1.079 121.020 119.914 0.044 0.000 2.295 216 V HA -0.209 3.905 4.120 -0.011 0.000 0.246 216 V C 2.626 178.733 176.094 0.022 0.000 1.049 216 V CA 1.483 63.803 62.300 0.032 0.000 1.024 216 V CB -0.611 31.232 31.823 0.034 0.000 0.648 216 V HN 0.115 nan 8.190 nan 0.000 0.447 217 S N -0.013 115.706 115.700 0.032 0.000 2.359 217 S HA -0.206 4.258 4.470 -0.011 0.000 0.223 217 S C 2.044 176.635 174.600 -0.015 0.000 1.039 217 S CA 1.744 59.945 58.200 0.002 0.000 1.042 217 S CB -0.345 62.864 63.200 0.015 0.000 0.915 217 S HN 0.371 nan 8.310 nan 0.000 0.439 218 V N 1.639 121.594 119.914 0.068 0.000 2.332 218 V HA -0.202 3.911 4.120 -0.011 0.000 0.248 218 V C 2.475 178.631 176.094 0.102 0.000 1.055 218 V CA 2.073 64.477 62.300 0.173 0.000 1.038 218 V CB -0.610 31.337 31.823 0.207 0.000 0.651 218 V HN 0.555 nan 8.190 nan 0.000 0.450 219 E N 0.229 120.462 120.200 0.056 0.000 2.077 219 E HA -0.192 4.152 4.350 -0.011 0.000 0.193 219 E C 2.227 178.826 176.600 -0.003 0.000 0.989 219 E CA 1.504 57.927 56.400 0.039 0.000 0.800 219 E CB -0.399 29.320 29.700 0.033 0.000 0.746 219 E HN 0.584 nan 8.360 nan 0.000 0.452 220 G N -0.304 108.472 108.800 -0.040 0.000 2.464 220 G HA2 -0.184 3.770 3.960 -0.011 0.000 0.217 220 G HA3 -0.184 3.770 3.960 -0.011 0.000 0.217 220 G C 1.546 176.312 174.900 -0.223 0.000 1.138 220 G CA 0.721 45.781 45.100 -0.067 0.000 0.793 220 G HN 0.367 nan 8.290 nan 0.000 0.539 221 C N -0.721 118.378 119.300 -0.335 0.000 2.518 221 C HA 0.352 4.806 4.460 -0.011 0.000 0.283 221 C C 1.851 176.436 174.990 -0.676 0.000 1.351 221 C CA 0.102 58.731 59.018 -0.648 0.000 1.745 221 C CB -0.702 26.459 27.740 -0.965 0.000 2.107 221 C HN 0.359 nan 8.230 nan 0.000 0.502 222 F N -0.728 119.177 119.950 -0.075 0.000 2.728 222 F HA 0.269 4.789 4.527 -0.011 0.000 0.314 222 F C 1.620 177.399 175.800 -0.036 0.000 1.094 222 F CA 0.320 58.287 58.000 -0.055 0.000 1.217 222 F CB -0.114 38.865 39.000 -0.035 0.000 1.056 222 F HN -0.065 nan 8.300 nan 0.000 0.577 223 V N -1.695 118.278 119.914 0.100 0.000 2.996 223 V HA 0.100 4.214 4.120 -0.011 0.000 0.235 223 V C 0.272 176.398 176.094 0.054 0.000 1.205 223 V CA 0.149 62.494 62.300 0.076 0.000 1.225 223 V CB 0.276 32.142 31.823 0.071 0.000 0.995 223 V HN -0.031 nan 8.190 nan 0.000 0.484 224 E N 0.783 121.011 120.200 0.047 0.000 2.289 224 E HA 0.172 4.515 4.350 -0.011 0.000 0.278 224 E C 0.610 177.294 176.600 0.140 0.000 1.032 224 E CA 0.144 56.598 56.400 0.090 0.000 0.854 224 E CB 1.062 30.829 29.700 0.113 0.000 1.046 224 E HN 0.146 nan 8.360 nan 0.000 0.409 225 Q N 2.281 122.177 119.800 0.160 0.000 2.350 225 Q HA 0.097 4.431 4.340 -0.011 0.000 0.225 225 Q C -0.493 175.673 176.000 0.277 0.000 0.878 225 Q CA 0.158 56.077 55.803 0.193 0.000 0.935 225 Q CB 0.374 29.174 28.738 0.103 0.000 1.099 225 Q HN 0.548 nan 8.270 nan 0.000 0.527 226 D N 1.857 122.359 120.400 0.169 0.000 2.316 226 D HA 0.010 4.644 4.640 -0.011 0.000 0.245 226 D C 1.074 177.204 176.300 -0.283 0.000 1.171 226 D CA 0.014 54.016 54.000 0.003 0.000 0.856 226 D CB 1.049 41.837 40.800 -0.019 0.000 1.090 226 D HN 0.086 nan 8.370 nan 0.000 0.476 227 K N 3.075 123.122 120.400 -0.588 0.000 2.211 227 K HA -0.113 4.201 4.320 -0.011 0.000 0.203 227 K C 1.101 177.298 176.600 -0.672 0.000 1.050 227 K CA 0.982 56.468 56.287 -1.334 0.000 0.945 227 K CB 0.097 32.085 32.500 -0.854 0.000 0.732 227 K HN 0.374 nan 8.250 nan 0.000 0.451 228 E N 0.510 120.502 120.200 -0.347 0.000 2.265 228 E HA -0.123 4.221 4.350 -0.011 0.000 0.196 228 E C 1.886 178.380 176.600 -0.177 0.000 0.996 228 E CA 0.953 57.229 56.400 -0.205 0.000 0.832 228 E CB 0.161 29.785 29.700 -0.126 0.000 0.756 228 E HN 0.414 nan 8.360 nan 0.000 0.491 229 R N -0.648 119.738 120.500 -0.190 0.000 2.121 229 R HA 0.002 4.335 4.340 -0.011 0.000 0.206 229 R C 2.345 178.607 176.300 -0.063 0.000 1.094 229 R CA 0.747 56.788 56.100 -0.099 0.000 1.055 229 R CB -0.227 30.051 30.300 -0.037 0.000 0.964 229 R HN 0.310 nan 8.270 nan 0.000 0.473 230 Y N -0.495 119.770 120.300 -0.059 0.000 2.373 230 Y HA -0.002 4.542 4.550 -0.011 0.000 0.293 230 Y C 1.819 177.650 175.900 -0.115 0.000 1.129 230 Y CA 0.184 58.236 58.100 -0.080 0.000 1.226 230 Y CB -0.482 37.935 38.460 -0.072 0.000 1.000 230 Y HN -0.288 nan 8.280 nan 0.000 0.549 231 V N 1.969 121.856 119.914 -0.045 0.000 2.270 231 V HA -0.170 3.944 4.120 -0.011 0.000 0.245 231 V C -0.143 175.849 176.094 -0.171 0.000 1.043 231 V CA 1.969 64.235 62.300 -0.058 0.000 1.014 231 V CB -1.744 30.018 31.823 -0.101 0.000 0.645 231 V HN 0.285 nan 8.190 nan 0.000 0.447 232 P HA -0.147 nan 4.420 nan 0.000 0.216 232 P C 1.835 179.039 177.300 -0.159 0.000 1.153 232 P CA 1.643 64.655 63.100 -0.146 0.000 0.858 232 P CB -0.055 31.590 31.700 -0.092 0.000 0.789 233 I N -0.552 119.954 120.570 -0.107 0.000 2.142 233 I HA -0.212 3.952 4.170 -0.011 0.000 0.240 233 I C 2.383 178.419 176.117 -0.134 0.000 1.078 233 I CA 1.558 62.810 61.300 -0.080 0.000 1.343 233 I CB -0.905 37.082 38.000 -0.022 0.000 1.046 233 I HN -0.116 nan 8.210 nan 0.000 0.405 234 V N -0.607 119.189 119.914 -0.196 0.000 2.407 234 V HA -0.167 3.947 4.120 -0.011 0.000 0.248 234 V C 2.548 178.319 176.094 -0.539 0.000 1.055 234 V CA 1.622 63.755 62.300 -0.277 0.000 1.049 234 V CB -1.419 30.258 31.823 -0.245 0.000 0.662 234 V HN 0.339 nan 8.190 nan 0.000 0.455 235 A N 1.536 123.839 122.820 -0.861 0.000 1.969 235 A HA -0.128 4.186 4.320 -0.011 0.000 0.218 235 A C 2.597 179.992 177.584 -0.314 0.000 1.169 235 A CA 2.278 53.686 52.037 -1.049 0.000 0.635 235 A CB -0.942 17.537 19.000 -0.868 0.000 0.810 235 A HN 0.943 nan 8.150 nan 0.000 0.445 236 S N 0.250 115.835 115.700 -0.190 0.000 2.402 236 S HA 0.031 4.495 4.470 -0.011 0.000 0.229 236 S C 2.073 176.693 174.600 0.033 0.000 1.021 236 S CA 1.286 59.456 58.200 -0.049 0.000 0.974 236 S CB -0.617 62.557 63.200 -0.042 0.000 0.800 236 S HN 0.890 nan 8.310 nan 0.000 0.484 237 A N 1.692 124.546 122.820 0.057 0.000 1.940 237 A HA -0.125 4.189 4.320 -0.011 0.000 0.219 237 A C 2.026 179.776 177.584 0.277 0.000 1.176 237 A CA 1.916 54.047 52.037 0.156 0.000 0.631 237 A CB -1.187 17.912 19.000 0.165 0.000 0.814 237 A HN 0.684 nan 8.150 nan 0.000 0.446 238 H N -0.094 119.058 119.070 0.138 0.000 2.357 238 H HA -0.012 4.537 4.556 -0.011 0.000 0.301 238 H C 2.057 177.490 175.328 0.174 0.000 1.082 238 H CA 1.404 57.618 56.048 0.277 0.000 1.342 238 H CB -0.053 29.951 29.762 0.403 0.000 1.389 238 H HN 0.452 nan 8.280 nan 0.000 0.511 239 E N 0.186 120.522 120.200 0.227 0.000 2.153 239 E HA -0.156 4.188 4.350 -0.011 0.000 0.194 239 E C 2.164 178.816 176.600 0.086 0.000 0.988 239 E CA 0.829 57.307 56.400 0.131 0.000 0.811 239 E CB -0.202 29.549 29.700 0.085 0.000 0.746 239 E HN 0.542 nan 8.360 nan 0.000 0.466 240 M N -0.418 119.234 119.600 0.086 0.000 2.132 240 M HA -0.138 4.335 4.480 -0.011 0.000 0.263 240 M C 2.345 178.664 176.300 0.031 0.000 1.065 240 M CA 1.134 56.466 55.300 0.053 0.000 1.122 240 M CB -0.198 32.436 32.600 0.057 0.000 1.365 240 M HN 0.059 nan 8.290 nan 0.000 0.411 241 M N 0.280 119.902 119.600 0.035 0.000 2.132 241 M HA -0.139 4.335 4.480 -0.011 0.000 0.263 241 M C 2.128 178.385 176.300 -0.072 0.000 1.065 241 M CA 1.765 57.026 55.300 -0.065 0.000 1.122 241 M CB -0.435 32.038 32.600 -0.212 0.000 1.365 241 M HN 0.095 nan 8.290 nan 0.000 0.411 242 R N -0.236 120.254 120.500 -0.017 0.000 2.091 242 R HA -0.177 4.156 4.340 -0.011 0.000 0.238 242 R C 1.819 178.114 176.300 -0.009 0.000 1.136 242 R CA 1.462 57.558 56.100 -0.007 0.000 0.959 242 R CB -0.109 30.215 30.300 0.040 0.000 0.856 242 R HN 0.164 nan 8.270 nan 0.000 0.437 243 K N 0.347 120.748 120.400 0.001 0.000 2.097 243 K HA -0.008 4.306 4.320 -0.011 0.000 0.205 243 K C 1.959 178.549 176.600 -0.017 0.000 1.050 243 K CA 1.275 57.560 56.287 -0.004 0.000 0.938 243 K CB -0.421 32.082 32.500 0.004 0.000 0.718 243 K HN 0.309 nan 8.250 nan 0.000 0.442 244 A N 1.359 124.163 122.820 -0.026 0.000 1.940 244 A HA -0.132 4.182 4.320 -0.011 0.000 0.219 244 A C 2.374 179.929 177.584 -0.047 0.000 1.176 244 A CA 2.174 54.188 52.037 -0.039 0.000 0.631 244 A CB -0.574 18.396 19.000 -0.050 0.000 0.814 244 A HN 0.290 nan 8.150 nan 0.000 0.446 245 A N -0.423 122.364 122.820 -0.056 0.000 1.930 245 A HA -0.128 4.186 4.320 -0.011 0.000 0.217 245 A C 1.911 179.477 177.584 -0.030 0.000 1.175 245 A CA 1.491 53.495 52.037 -0.054 0.000 0.627 245 A CB -0.442 18.520 19.000 -0.063 0.000 0.815 245 A HN 0.637 nan 8.150 nan 0.000 0.443 246 E N -0.418 119.768 120.200 -0.023 0.000 2.106 246 E HA -0.100 4.244 4.350 -0.011 0.000 0.192 246 E C 1.887 178.476 176.600 -0.018 0.000 0.984 246 E CA 0.787 57.178 56.400 -0.015 0.000 0.806 246 E CB -0.193 29.502 29.700 -0.009 0.000 0.750 246 E HN 0.605 nan 8.360 nan 0.000 0.458 247 L N 0.313 121.522 121.223 -0.024 0.000 2.109 247 L HA -0.112 4.222 4.340 -0.011 0.000 0.207 247 L C 2.394 179.243 176.870 -0.036 0.000 1.086 247 L CA 0.773 55.595 54.840 -0.030 0.000 0.760 247 L CB -0.163 41.875 42.059 -0.034 0.000 0.910 247 L HN 0.122 nan 8.230 nan 0.000 0.437 248 A N -0.712 122.091 122.820 -0.028 0.000 1.968 248 A HA -0.253 4.061 4.320 -0.011 0.000 0.217 248 A C 1.872 179.461 177.584 0.008 0.000 1.169 248 A CA 1.729 53.758 52.037 -0.013 0.000 0.638 248 A CB -0.485 18.509 19.000 -0.011 0.000 0.812 248 A HN 0.458 nan 8.150 nan 0.000 0.446 249 D N -0.482 119.920 120.400 0.003 0.000 2.117 249 D HA -0.204 4.429 4.640 -0.011 0.000 0.197 249 D C 1.929 178.235 176.300 0.011 0.000 0.987 249 D CA 1.551 55.559 54.000 0.013 0.000 0.829 249 D CB -0.089 40.715 40.800 0.006 0.000 0.961 249 D HN 0.612 nan 8.370 nan 0.000 0.460 250 E N -0.568 119.628 120.200 -0.006 0.000 2.106 250 E HA -0.160 4.183 4.350 -0.011 0.000 0.192 250 E C 1.968 178.557 176.600 -0.018 0.000 0.984 250 E CA 0.845 57.238 56.400 -0.013 0.000 0.806 250 E CB -0.146 29.541 29.700 -0.022 0.000 0.750 250 E HN 0.337 nan 8.360 nan 0.000 0.458 251 A N 1.344 124.139 122.820 -0.042 0.000 1.933 251 A HA -0.199 4.115 4.320 -0.011 0.000 0.218 251 A C 2.192 179.790 177.584 0.025 0.000 1.175 251 A CA 1.598 53.580 52.037 -0.091 0.000 0.628 251 A CB -0.496 18.361 19.000 -0.238 0.000 0.814 251 A HN 0.209 nan 8.150 nan 0.000 0.444 252 R N -0.523 120.028 120.500 0.086 0.000 2.073 252 R HA -0.089 4.245 4.340 -0.011 0.000 0.229 252 R C 1.906 178.262 176.300 0.093 0.000 1.120 252 R CA 1.221 57.406 56.100 0.141 0.000 0.967 252 R CB -0.170 30.203 30.300 0.122 0.000 0.862 252 R HN 0.468 nan 8.270 nan 0.000 0.436 253 E N 0.868 121.099 120.200 0.052 0.000 2.171 253 E HA -0.231 4.113 4.350 -0.011 0.000 0.197 253 E C 2.041 178.662 176.600 0.035 0.000 0.997 253 E CA 1.056 57.476 56.400 0.034 0.000 0.810 253 E CB -0.157 29.552 29.700 0.015 0.000 0.738 253 E HN 0.445 nan 8.360 nan 0.000 0.467 254 L N 1.019 122.264 121.223 0.036 0.000 2.046 254 L HA -0.179 4.155 4.340 -0.011 0.000 0.208 254 L C 2.430 179.342 176.870 0.070 0.000 1.077 254 L CA 1.078 55.943 54.840 0.041 0.000 0.747 254 L CB -0.366 41.713 42.059 0.034 0.000 0.896 254 L HN 0.059 nan 8.230 nan 0.000 0.432 255 E N 0.415 120.680 120.200 0.108 0.000 2.072 255 E HA -0.199 4.144 4.350 -0.011 0.000 0.191 255 E C 2.125 178.778 176.600 0.089 0.000 0.985 255 E CA 1.004 57.483 56.400 0.131 0.000 0.801 255 E CB -0.075 29.743 29.700 0.197 0.000 0.750 255 E HN 0.479 nan 8.360 nan 0.000 0.452 256 K N 0.937 121.380 120.400 0.072 0.000 2.063 256 K HA -0.120 4.194 4.320 -0.011 0.000 0.208 256 K C 2.371 178.984 176.600 0.022 0.000 1.048 256 K CA 1.589 57.901 56.287 0.042 0.000 0.928 256 K CB -0.244 32.270 32.500 0.023 0.000 0.713 256 K HN 0.084 nan 8.250 nan 0.000 0.442 257 S N 0.804 116.518 115.700 0.024 0.000 2.442 257 S HA -0.141 4.322 4.470 -0.011 0.000 0.236 257 S C 1.174 175.787 174.600 0.020 0.000 1.007 257 S CA 1.469 59.676 58.200 0.012 0.000 0.965 257 S CB -0.301 62.906 63.200 0.012 0.000 0.773 257 S HN 0.317 nan 8.310 nan 0.000 0.504 258 N N 1.038 119.761 118.700 0.038 0.000 2.230 258 N HA 0.165 4.898 4.740 -0.011 0.000 0.202 258 N C -0.592 174.946 175.510 0.046 0.000 1.119 258 N CA 0.369 53.444 53.050 0.042 0.000 0.851 258 N CB 0.245 38.765 38.487 0.056 0.000 0.990 258 N HN 0.307 nan 8.380 nan 0.000 0.497 259 D N 0.671 121.098 120.400 0.045 0.000 2.735 259 D HA -0.224 4.410 4.640 -0.011 0.000 0.235 259 D C -0.161 176.185 176.300 0.077 0.000 1.175 259 D CA 0.744 54.782 54.000 0.063 0.000 0.683 259 D CB -1.055 39.780 40.800 0.059 0.000 1.008 259 D HN 0.421 nan 8.370 nan 0.000 0.416 260 A N 0.084 122.951 122.820 0.078 0.000 2.592 260 A HA 0.397 4.711 4.320 -0.011 0.000 0.290 260 A C 0.354 177.979 177.584 0.069 0.000 0.998 260 A CA -0.061 52.018 52.037 0.070 0.000 0.983 260 A CB 0.774 19.818 19.000 0.073 0.000 1.240 260 A HN 0.207 nan 8.150 nan 0.000 0.535 261 V N 1.722 121.684 119.914 0.081 0.000 2.425 261 V HA 0.057 4.170 4.120 -0.011 0.000 0.276 261 V C 0.489 176.598 176.094 0.025 0.000 1.017 261 V CA -0.044 62.295 62.300 0.066 0.000 1.062 261 V CB 0.241 32.120 31.823 0.094 0.000 0.997 261 V HN 0.549 nan 8.190 nan 0.000 0.476 262 L N 7.884 129.092 121.223 -0.025 0.000 2.499 262 L HA 0.297 4.631 4.340 -0.011 0.000 0.273 262 L C 0.369 177.213 176.870 -0.043 0.000 1.195 262 L CA 0.840 55.649 54.840 -0.052 0.000 0.882 262 L CB 0.059 42.053 42.059 -0.110 0.000 1.133 262 L HN 0.608 nan 8.230 nan 0.000 0.483 263 R N 2.612 123.089 120.500 -0.039 0.000 2.575 263 R HA 0.532 4.866 4.340 -0.011 0.000 0.293 263 R C -0.769 175.495 176.300 -0.059 0.000 0.983 263 R CA -0.237 55.838 56.100 -0.041 0.000 0.887 263 R CB 1.789 32.069 30.300 -0.034 0.000 1.184 263 R HN 0.697 nan 8.270 nan 0.000 0.445 264 T N -0.635 113.874 114.554 -0.075 0.000 3.504 264 T HA 0.315 4.659 4.350 -0.011 0.000 0.286 264 T C -2.279 172.314 174.700 -0.178 0.000 1.530 264 T CA -1.736 60.299 62.100 -0.109 0.000 1.652 264 T CB 0.629 69.435 68.868 -0.102 0.000 0.895 264 T HN 0.271 nan 8.240 nan 0.000 0.674 265 P HA 0.298 nan 4.420 nan 0.000 0.274 265 P C -0.485 176.695 177.300 -0.200 0.000 1.237 265 P CA -0.335 62.676 63.100 -0.149 0.000 0.793 265 P CB 0.685 32.350 31.700 -0.058 0.000 0.977 266 H N -0.393 118.684 119.070 0.012 0.000 2.582 266 H HA 0.459 5.009 4.556 -0.010 0.000 0.345 266 H C 0.646 175.977 175.328 0.004 0.000 1.104 266 H CA -0.255 55.802 56.048 0.015 0.000 1.390 266 H CB 0.688 30.465 29.762 0.024 0.000 1.461 266 H HN 0.509 nan 8.280 nan 0.000 0.551 267 A N 4.051 126.949 122.820 0.130 0.000 2.272 267 A HA 0.241 4.555 4.320 -0.011 0.000 0.275 267 A C -1.395 176.228 177.584 0.065 0.000 1.096 267 A CA -1.390 50.688 52.037 0.070 0.000 0.822 267 A CB 0.067 19.094 19.000 0.044 0.000 1.088 267 A HN 0.609 nan 8.150 nan 0.000 0.495 268 P HA -0.089 nan 4.420 nan 0.000 0.221 268 P C 0.267 177.570 177.300 0.005 0.000 1.150 268 P CA 1.501 64.608 63.100 0.011 0.000 0.800 268 P CB 0.015 31.716 31.700 0.001 0.000 0.787 269 D N -2.029 118.379 120.400 0.015 0.000 2.328 269 D HA 0.120 4.754 4.640 -0.011 0.000 0.226 269 D C 1.423 177.736 176.300 0.022 0.000 1.066 269 D CA 0.486 54.492 54.000 0.010 0.000 0.861 269 D CB -0.695 40.111 40.800 0.011 0.000 0.912 269 D HN 0.223 nan 8.370 nan 0.000 0.521 270 G N 0.328 109.153 108.800 0.042 0.000 2.238 270 G HA2 -0.295 3.658 3.960 -0.011 0.000 0.217 270 G HA3 -0.295 3.658 3.960 -0.011 0.000 0.217 270 G C 0.253 175.242 174.900 0.148 0.000 0.996 270 G CA -0.058 45.080 45.100 0.064 0.000 0.632 270 G HN 0.575 nan 8.290 nan 0.000 0.503 271 K N 1.415 121.879 120.400 0.107 0.000 2.484 271 K HA 0.373 4.687 4.320 -0.011 0.000 0.280 271 K C 0.584 177.254 176.600 0.116 0.000 1.013 271 K CA -0.093 56.252 56.287 0.097 0.000 1.029 271 K CB 0.443 32.974 32.500 0.053 0.000 0.902 271 K HN 0.101 nan 8.250 nan 0.000 0.481 272 V N 7.015 126.983 119.914 0.090 0.000 2.470 272 V HA 0.125 4.239 4.120 -0.011 0.000 0.276 272 V C 0.466 176.541 176.094 -0.032 0.000 1.040 272 V CA -0.295 61.997 62.300 -0.014 0.000 1.008 272 V CB 0.281 32.084 31.823 -0.034 0.000 0.990 272 V HN 0.628 nan 8.190 nan 0.000 0.477 273 L N 3.709 124.896 121.223 -0.059 0.000 2.416 273 L HA 0.749 5.083 4.340 -0.011 0.000 0.263 273 L C 0.322 177.158 176.870 -0.057 0.000 1.065 273 L CA -0.211 54.603 54.840 -0.043 0.000 0.798 273 L CB 1.637 43.676 42.059 -0.033 0.000 1.267 273 L HN 0.643 nan 8.230 nan 0.000 0.467 274 S N -0.325 115.349 115.700 -0.042 0.000 2.564 274 S HA 0.755 5.218 4.470 -0.011 0.000 0.274 274 S C -1.622 172.957 174.600 -0.036 0.000 1.124 274 S CA -0.730 57.444 58.200 -0.043 0.000 0.869 274 S CB 1.544 64.723 63.200 -0.035 0.000 1.105 274 S HN 0.683 nan 8.310 nan 0.000 0.472 275 K N 1.493 121.872 120.400 -0.036 0.000 2.597 275 K HA 0.563 4.877 4.320 -0.011 0.000 0.282 275 K C -0.489 176.101 176.600 -0.018 0.000 0.975 275 K CA -0.984 55.286 56.287 -0.027 0.000 0.867 275 K CB 1.090 33.568 32.500 -0.038 0.000 1.465 275 K HN 0.451 nan 8.250 nan 0.000 0.417 276 R N -0.114 120.385 120.500 -0.002 0.000 2.470 276 R HA 0.183 4.517 4.340 -0.011 0.000 0.210 276 R C -0.327 176.000 176.300 0.046 0.000 0.873 276 R CA -0.321 55.789 56.100 0.017 0.000 1.015 276 R CB 0.594 30.904 30.300 0.017 0.000 1.348 276 R HN 0.384 nan 8.270 nan 0.000 0.650 277 K N 1.538 121.964 120.400 0.043 0.000 2.276 277 K HA 0.046 4.360 4.320 -0.011 0.000 0.283 277 K C 0.577 177.238 176.600 0.101 0.000 1.044 277 K CA -0.059 56.275 56.287 0.078 0.000 0.944 277 K CB 0.868 33.403 32.500 0.058 0.000 1.012 277 K HN -0.049 nan 8.250 nan 0.000 0.472 278 F N 2.693 122.647 119.950 0.007 0.000 2.091 278 F HA -0.244 4.277 4.527 -0.010 0.000 0.299 278 F C 1.515 177.319 175.800 0.005 0.000 1.103 278 F CA 1.719 59.723 58.000 0.007 0.000 1.228 278 F CB 0.212 39.218 39.000 0.009 0.000 0.984 278 F HN 0.380 nan 8.300 nan 0.000 0.477 279 M N 0.600 120.261 119.600 0.101 0.000 2.505 279 M HA 0.080 4.554 4.480 -0.011 0.000 0.230 279 M C 0.212 176.490 176.300 -0.038 0.000 1.153 279 M CA 0.262 55.562 55.300 0.001 0.000 0.997 279 M CB -1.547 31.116 32.600 0.104 0.000 1.606 279 M HN 0.236 nan 8.290 nan 0.000 0.481 280 E N 1.202 121.377 120.200 -0.042 0.000 2.301 280 E HA 0.135 4.479 4.350 -0.011 0.000 0.275 280 E C -1.030 175.534 176.600 -0.060 0.000 1.030 280 E CA -0.467 55.913 56.400 -0.033 0.000 0.852 280 E CB 1.132 30.825 29.700 -0.012 0.000 1.060 280 E HN -0.025 nan 8.360 nan 0.000 0.401 281 D N 4.678 125.052 120.400 -0.044 0.000 2.389 281 D HA 0.156 4.790 4.640 -0.011 0.000 0.247 281 D C -2.197 174.079 176.300 -0.040 0.000 1.128 281 D CA -1.249 52.723 54.000 -0.046 0.000 0.884 281 D CB 0.985 41.766 40.800 -0.032 0.000 1.194 281 D HN 0.279 nan 8.370 nan 0.000 0.441 282 P HA 0.142 nan 4.420 nan 0.000 0.276 282 P C -0.795 176.488 177.300 -0.028 0.000 1.235 282 P CA -0.053 63.023 63.100 -0.040 0.000 0.772 282 P CB 1.001 32.672 31.700 -0.047 0.000 0.871 283 E N 0.000 120.186 120.200 -0.024 0.000 2.725 283 E HA 0.000 4.344 4.350 -0.011 0.000 0.291 283 E CA 0.000 56.391 56.400 -0.016 0.000 0.976 283 E CB 0.000 29.693 29.700 -0.012 0.000 0.812 283 E HN 0.000 nan 8.360 nan 0.000 0.440