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 2j4l_1_J DATA FIRST_RESID 1 DATA SEQUENCE MNIILKISGK FFDEDNVDNL IVLRQSIKEL ADNGFRVGIV TGGGSTARRY DATA SEQUENCE IKLAREIGIG EAYLDLLGIW ASRLNAYLVM FSLQDLAYMH VPQSLEEFIQ DATA SEQUENCE DWSHGKVVVT GGFQPGQSTA AVAALVAEAS SSKTLVVATN VDGVYEKDPR DATA SEQUENCE IYADVKLIPH LTTQDLRKIL XXXXXXXXXX XXLLDPLAIK IVERSKIRVI DATA SEQUENCE VMNYRKLNRI IDILKGEEVS SIIEPV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.212 176.300 -0.146 0.000 1.140 1 M CA 0.000 55.138 55.300 -0.270 0.000 0.988 1 M CB 0.000 32.526 32.600 -0.124 0.000 1.302 2 N N 0.663 119.387 118.700 0.040 0.000 2.472 2 N HA 0.779 5.520 4.740 0.001 0.000 0.277 2 N C -1.353 174.262 175.510 0.175 0.000 1.081 2 N CA -0.233 52.936 53.050 0.198 0.000 0.973 2 N CB 0.959 39.601 38.487 0.258 0.000 1.105 2 N HN 0.681 nan 8.380 nan 0.000 0.470 3 I N 1.887 122.610 120.570 0.257 0.000 2.722 3 I HA 0.437 4.608 4.170 0.001 0.000 0.295 3 I C -1.559 174.650 176.117 0.154 0.000 1.161 3 I CA -0.795 60.629 61.300 0.206 0.000 1.032 3 I CB 1.409 39.600 38.000 0.318 0.000 1.244 3 I HN 0.224 nan 8.210 nan 0.000 0.421 4 I N 7.557 128.160 120.570 0.055 0.000 2.378 4 I HA 0.381 4.551 4.170 0.001 0.000 0.291 4 I C -0.551 175.567 176.117 0.001 0.000 0.992 4 I CA -0.647 60.656 61.300 0.005 0.000 1.154 4 I CB 1.605 39.549 38.000 -0.094 0.000 1.315 4 I HN 0.497 nan 8.210 nan 0.000 0.448 5 L N 6.670 127.897 121.223 0.006 0.000 2.280 5 L HA 0.368 4.708 4.340 0.001 0.000 0.287 5 L C -0.060 176.782 176.870 -0.046 0.000 1.023 5 L CA -0.638 54.189 54.840 -0.022 0.000 0.819 5 L CB 0.817 42.865 42.059 -0.018 0.000 1.212 5 L HN 0.432 nan 8.230 nan 0.000 0.420 6 K N 6.518 126.883 120.400 -0.058 0.000 2.268 6 K HA 0.316 4.637 4.320 0.001 0.000 0.276 6 K C -0.647 175.919 176.600 -0.057 0.000 1.080 6 K CA -0.610 55.641 56.287 -0.062 0.000 0.910 6 K CB 0.530 32.992 32.500 -0.063 0.000 1.163 6 K HN 0.476 nan 8.250 nan 0.000 0.465 7 I N 2.846 123.378 120.570 -0.063 0.000 2.312 7 I HA 0.049 4.219 4.170 0.001 0.000 0.291 7 I C 1.082 177.206 176.117 0.011 0.000 1.031 7 I CA -0.291 60.935 61.300 -0.123 0.000 1.293 7 I CB 0.739 38.593 38.000 -0.244 0.000 1.403 7 I HN 0.492 nan 8.210 nan 0.000 0.484 8 S N 4.361 120.101 115.700 0.067 0.000 2.566 8 S HA 0.141 4.612 4.470 0.001 0.000 0.280 8 S C 1.549 176.268 174.600 0.198 0.000 1.343 8 S CA 0.278 58.573 58.200 0.158 0.000 1.036 8 S CB 0.971 64.332 63.200 0.269 0.000 0.866 8 S HN 0.859 nan 8.310 nan 0.000 0.526 9 G N 3.050 111.980 108.800 0.216 0.000 2.443 9 G HA2 -0.141 3.820 3.960 0.001 0.000 0.219 9 G HA3 -0.141 3.820 3.960 0.001 0.000 0.219 9 G C 1.290 176.350 174.900 0.267 0.000 1.131 9 G CA 0.524 45.797 45.100 0.289 0.000 0.775 9 G HN 0.821 nan 8.290 nan 0.000 0.547 10 K N -0.415 120.111 120.400 0.211 0.000 2.209 10 K HA -0.031 4.289 4.320 0.001 0.000 0.204 10 K C 1.981 178.600 176.600 0.032 0.000 1.048 10 K CA 0.702 57.094 56.287 0.175 0.000 0.940 10 K CB -0.280 32.371 32.500 0.252 0.000 0.729 10 K HN 0.339 nan 8.250 nan 0.000 0.451 11 F N 0.645 120.365 119.950 -0.382 0.000 2.307 11 F HA -0.165 4.362 4.527 0.001 0.000 0.301 11 F C 0.984 176.313 175.800 -0.785 0.000 1.076 11 F CA 1.325 58.741 58.000 -0.973 0.000 1.383 11 F CB 0.017 38.224 39.000 -1.321 0.000 1.055 11 F HN -0.095 nan 8.300 nan 0.000 0.526 12 F N -0.628 119.284 119.950 -0.062 0.000 2.664 12 F HA 0.134 4.662 4.527 0.001 0.000 0.303 12 F C 1.322 177.077 175.800 -0.074 0.000 1.092 12 F CA -0.176 57.774 58.000 -0.083 0.000 1.305 12 F CB -0.050 38.968 39.000 0.029 0.000 1.054 12 F HN -0.105 nan 8.300 nan 0.000 0.565 13 D N -0.189 120.232 120.400 0.036 0.000 2.417 13 D HA -0.009 4.631 4.640 0.001 0.000 0.207 13 D C 1.671 177.959 176.300 -0.020 0.000 1.075 13 D CA 0.325 54.349 54.000 0.039 0.000 0.851 13 D CB 0.011 40.850 40.800 0.065 0.000 0.976 13 D HN 0.337 nan 8.370 nan 0.000 0.505 14 E N 0.879 121.019 120.200 -0.100 0.000 2.106 14 E HA -0.120 4.230 4.350 0.001 0.000 0.192 14 E C -0.196 176.349 176.600 -0.090 0.000 0.984 14 E CA 0.597 56.934 56.400 -0.106 0.000 0.806 14 E CB 0.111 29.701 29.700 -0.184 0.000 0.750 14 E HN 0.024 nan 8.360 nan 0.000 0.458 15 D N 0.927 121.266 120.400 -0.102 0.000 4.353 15 D HA -0.180 4.460 4.640 0.001 0.000 0.242 15 D C -1.354 174.900 176.300 -0.077 0.000 1.063 15 D CA 0.590 54.551 54.000 -0.065 0.000 1.224 15 D CB -0.995 39.788 40.800 -0.028 0.000 0.831 15 D HN 0.267 nan 8.370 nan 0.000 0.405 16 N N 3.593 122.234 118.700 -0.098 0.000 4.101 16 N HA -0.021 4.719 4.740 0.001 0.000 0.182 16 N C 0.777 176.230 175.510 -0.095 0.000 1.306 16 N CA 0.080 53.078 53.050 -0.086 0.000 0.883 16 N CB 0.514 38.943 38.487 -0.097 0.000 1.686 16 N HN 0.107 nan 8.380 nan 0.000 0.801 17 V N 2.649 122.531 119.914 -0.053 0.000 2.311 17 V HA -0.297 3.824 4.120 0.001 0.000 0.259 17 V C 1.713 177.782 176.094 -0.042 0.000 1.086 17 V CA 2.617 64.896 62.300 -0.035 0.000 1.078 17 V CB -0.152 31.665 31.823 -0.010 0.000 0.668 17 V HN 0.658 nan 8.190 nan 0.000 0.452 18 D N -0.691 119.682 120.400 -0.044 0.000 2.228 18 D HA -0.166 4.474 4.640 0.001 0.000 0.203 18 D C 1.838 178.111 176.300 -0.045 0.000 0.988 18 D CA 1.464 55.446 54.000 -0.031 0.000 0.864 18 D CB -0.165 40.622 40.800 -0.021 0.000 0.928 18 D HN 0.558 nan 8.370 nan 0.000 0.469 19 N N 0.380 118.989 118.700 -0.152 0.000 2.062 19 N HA -0.054 4.687 4.740 0.001 0.000 0.191 19 N C 1.984 177.475 175.510 -0.032 0.000 1.042 19 N CA 0.512 53.386 53.050 -0.292 0.000 0.845 19 N CB -0.517 37.425 38.487 -0.908 0.000 1.024 19 N HN 0.179 nan 8.380 nan 0.000 0.424 20 L N 0.461 121.654 121.223 -0.051 0.000 2.191 20 L HA -0.090 4.250 4.340 0.001 0.000 0.212 20 L C 1.587 178.528 176.870 0.118 0.000 1.103 20 L CA 0.495 55.407 54.840 0.121 0.000 0.769 20 L CB -0.291 41.834 42.059 0.110 0.000 0.908 20 L HN 0.204 nan 8.230 nan 0.000 0.438 21 I N -0.986 119.625 120.570 0.069 0.000 2.193 21 I HA -0.202 3.969 4.170 0.001 0.000 0.240 21 I C 2.594 178.755 176.117 0.073 0.000 1.084 21 I CA 1.209 62.547 61.300 0.063 0.000 1.365 21 I CB -1.251 36.773 38.000 0.039 0.000 1.064 21 I HN 0.061 nan 8.210 nan 0.000 0.410 22 V N 1.322 121.283 119.914 0.078 0.000 2.490 22 V HA -0.235 3.886 4.120 0.001 0.000 0.250 22 V C 2.479 178.625 176.094 0.087 0.000 1.061 22 V CA 1.545 63.893 62.300 0.079 0.000 1.064 22 V CB -0.281 31.594 31.823 0.087 0.000 0.670 22 V HN 0.350 nan 8.190 nan 0.000 0.461 23 L N 0.981 122.284 121.223 0.132 0.000 1.988 23 L HA -0.102 4.239 4.340 0.001 0.000 0.207 23 L C 2.609 179.516 176.870 0.062 0.000 1.071 23 L CA 2.652 57.540 54.840 0.080 0.000 0.744 23 L CB -1.152 40.977 42.059 0.116 0.000 0.893 23 L HN 0.371 nan 8.230 nan 0.000 0.433 24 R N -1.080 119.473 120.500 0.088 0.000 2.211 24 R HA -0.186 4.155 4.340 0.001 0.000 0.240 24 R C 2.031 178.364 176.300 0.055 0.000 1.144 24 R CA 1.388 57.534 56.100 0.076 0.000 0.992 24 R CB -0.036 30.315 30.300 0.086 0.000 0.869 24 R HN 0.571 nan 8.270 nan 0.000 0.462 25 Q N -0.154 119.675 119.800 0.048 0.000 2.062 25 Q HA -0.076 4.265 4.340 0.001 0.000 0.196 25 Q C 2.235 178.247 176.000 0.020 0.000 0.967 25 Q CA 1.836 57.659 55.803 0.034 0.000 0.832 25 Q CB -0.280 28.478 28.738 0.032 0.000 0.899 25 Q HN 0.441 nan 8.270 nan 0.000 0.442 26 S N 1.316 117.023 115.700 0.012 0.000 2.382 26 S HA -0.103 4.367 4.470 0.001 0.000 0.228 26 S C 2.010 176.599 174.600 -0.017 0.000 1.027 26 S CA 0.845 59.036 58.200 -0.015 0.000 0.991 26 S CB -0.328 62.855 63.200 -0.028 0.000 0.823 26 S HN 0.147 nan 8.310 nan 0.000 0.469 27 I N 2.592 123.167 120.570 0.008 0.000 2.335 27 I HA -0.127 4.043 4.170 0.001 0.000 0.251 27 I C 2.323 178.461 176.117 0.035 0.000 1.129 27 I CA 1.373 62.690 61.300 0.027 0.000 1.402 27 I CB -1.031 36.999 38.000 0.050 0.000 1.069 27 I HN 0.413 nan 8.210 nan 0.000 0.424 28 K N 0.268 120.687 120.400 0.032 0.000 2.137 28 K HA -0.085 4.236 4.320 0.001 0.000 0.202 28 K C 1.952 178.568 176.600 0.027 0.000 1.052 28 K CA 0.634 56.943 56.287 0.037 0.000 0.961 28 K CB -0.039 32.483 32.500 0.036 0.000 0.741 28 K HN 0.302 nan 8.250 nan 0.000 0.452 29 E N 1.266 121.468 120.200 0.005 0.000 2.049 29 E HA -0.223 4.127 4.350 0.001 0.000 0.198 29 E C 2.051 178.638 176.600 -0.022 0.000 1.007 29 E CA 1.317 57.710 56.400 -0.013 0.000 0.809 29 E CB -0.185 29.490 29.700 -0.041 0.000 0.749 29 E HN 0.173 nan 8.360 nan 0.000 0.450 30 L N 0.537 121.720 121.223 -0.066 0.000 1.956 30 L HA -0.294 4.046 4.340 0.001 0.000 0.216 30 L C 2.656 179.604 176.870 0.131 0.000 1.073 30 L CA 1.394 56.177 54.840 -0.094 0.000 0.762 30 L CB -0.730 41.274 42.059 -0.092 0.000 0.889 30 L HN 0.184 nan 8.230 nan 0.000 0.433 31 A N 0.008 122.897 122.820 0.116 0.000 1.881 31 A HA -0.295 4.025 4.320 0.001 0.000 0.219 31 A C 1.797 179.451 177.584 0.117 0.000 1.215 31 A CA 2.373 54.485 52.037 0.125 0.000 0.648 31 A CB -0.942 18.108 19.000 0.082 0.000 0.832 31 A HN 0.520 nan 8.150 nan 0.000 0.455 32 D N -0.057 120.395 120.400 0.086 0.000 2.390 32 D HA -0.047 4.593 4.640 0.001 0.000 0.235 32 D C 0.331 176.691 176.300 0.099 0.000 1.040 32 D CA 0.605 54.650 54.000 0.075 0.000 0.923 32 D CB -0.525 40.306 40.800 0.052 0.000 0.886 32 D HN 0.647 nan 8.370 nan 0.000 0.532 33 N N -0.431 118.367 118.700 0.163 0.000 2.291 33 N HA 0.167 4.908 4.740 0.001 0.000 0.244 33 N C 0.488 176.168 175.510 0.283 0.000 1.216 33 N CA -0.213 52.977 53.050 0.234 0.000 0.879 33 N CB 1.500 40.164 38.487 0.294 0.000 1.167 33 N HN -0.013 nan 8.380 nan 0.000 0.515 34 G N 1.431 110.332 108.800 0.170 0.000 2.323 34 G HA2 -0.292 3.668 3.960 0.001 0.000 0.292 34 G HA3 -0.292 3.668 3.960 0.001 0.000 0.292 34 G C -0.510 174.401 174.900 0.017 0.000 1.040 34 G CA 0.090 45.232 45.100 0.069 0.000 0.942 34 G HN 0.309 nan 8.290 nan 0.000 0.506 35 F N 0.485 120.461 119.950 0.043 0.000 2.403 35 F HA 0.483 5.010 4.527 0.001 0.000 0.355 35 F C 1.084 176.933 175.800 0.082 0.000 1.119 35 F CA -0.902 57.137 58.000 0.065 0.000 1.007 35 F CB 1.193 40.231 39.000 0.063 0.000 1.194 35 F HN 0.019 nan 8.300 nan 0.000 0.443 36 R N 2.897 123.527 120.500 0.216 0.000 2.389 36 R HA 0.523 4.864 4.340 0.001 0.000 0.295 36 R C -0.952 175.585 176.300 0.395 0.000 1.075 36 R CA -0.376 55.850 56.100 0.209 0.000 1.005 36 R CB 1.205 31.601 30.300 0.160 0.000 0.987 36 R HN 0.320 nan 8.270 nan 0.000 0.452 37 V N 1.579 121.707 119.914 0.358 0.000 2.680 37 V HA 0.555 4.676 4.120 0.001 0.000 0.309 37 V C 0.402 176.801 176.094 0.509 0.000 1.052 37 V CA -0.871 61.660 62.300 0.386 0.000 0.908 37 V CB 2.112 34.075 31.823 0.234 0.000 1.001 37 V HN 0.939 nan 8.190 nan 0.000 0.431 38 G N 3.922 112.990 108.800 0.447 0.000 2.544 38 G HA2 0.749 4.710 3.960 0.001 0.000 0.313 38 G HA3 0.749 4.710 3.960 0.001 0.000 0.313 38 G C -1.048 173.977 174.900 0.209 0.000 1.316 38 G CA -0.465 44.906 45.100 0.452 0.000 0.944 38 G HN 0.585 nan 8.290 nan 0.000 0.489 39 I N 1.947 122.629 120.570 0.188 0.000 2.404 39 I HA 0.379 4.549 4.170 0.001 0.000 0.293 39 I C -0.471 175.655 176.117 0.015 0.000 0.992 39 I CA -1.047 60.298 61.300 0.075 0.000 1.149 39 I CB 2.289 40.333 38.000 0.072 0.000 1.315 39 I HN 0.046 nan 8.210 nan 0.000 0.446 40 V N 4.181 124.068 119.914 -0.044 0.000 2.448 40 V HA 0.428 4.549 4.120 0.001 0.000 0.295 40 V C 0.083 176.141 176.094 -0.060 0.000 1.025 40 V CA -0.552 61.684 62.300 -0.106 0.000 0.859 40 V CB 1.821 33.538 31.823 -0.177 0.000 0.988 40 V HN 0.851 nan 8.190 nan 0.000 0.431 41 T N 1.475 115.989 114.554 -0.067 0.000 2.797 41 T HA 0.728 5.078 4.350 0.001 0.000 0.279 41 T C 0.365 175.057 174.700 -0.013 0.000 0.991 41 T CA -0.300 61.816 62.100 0.026 0.000 0.979 41 T CB 1.601 70.444 68.868 -0.042 0.000 0.943 41 T HN 0.880 nan 8.240 nan 0.000 0.444 42 G N 0.878 109.733 108.800 0.091 0.000 2.599 42 G HA2 0.471 4.432 3.960 0.001 0.000 0.264 42 G HA3 0.471 4.432 3.960 0.001 0.000 0.264 42 G C 1.008 175.941 174.900 0.055 0.000 1.200 42 G CA -0.499 44.633 45.100 0.054 0.000 0.896 42 G HN 1.024 nan 8.290 nan 0.000 0.536 43 G N -0.841 107.979 108.800 0.033 0.000 2.430 43 G HA2 0.390 4.351 3.960 0.001 0.000 0.216 43 G HA3 0.390 4.351 3.960 0.001 0.000 0.216 43 G C 1.255 176.210 174.900 0.091 0.000 1.146 43 G CA 0.994 46.115 45.100 0.036 0.000 0.793 43 G HN 1.943 nan 8.290 nan 0.000 0.537 44 G N -0.192 108.682 108.800 0.123 0.000 2.601 44 G HA2 -0.194 3.766 3.960 0.001 0.000 0.252 44 G HA3 -0.194 3.766 3.960 0.001 0.000 0.252 44 G C 1.467 176.438 174.900 0.119 0.000 1.294 44 G CA 1.306 46.494 45.100 0.146 0.000 0.912 44 G HN 1.347 nan 8.290 nan 0.000 0.574 45 S N -1.608 114.164 115.700 0.119 0.000 2.399 45 S HA -0.113 4.358 4.470 0.001 0.000 0.231 45 S C 2.239 176.911 174.600 0.120 0.000 1.022 45 S CA 2.570 60.832 58.200 0.102 0.000 0.983 45 S CB -0.771 62.481 63.200 0.087 0.000 0.803 45 S HN 1.248 nan 8.310 nan 0.000 0.480 46 T N 2.780 117.416 114.554 0.136 0.000 2.720 46 T HA 0.021 4.371 4.350 0.001 0.000 0.268 46 T C 2.226 177.064 174.700 0.230 0.000 1.037 46 T CA 1.434 63.646 62.100 0.187 0.000 1.144 46 T CB -0.879 68.076 68.868 0.144 0.000 0.864 46 T HN 0.654 nan 8.240 nan 0.000 0.444 47 A N 2.001 124.912 122.820 0.153 0.000 1.858 47 A HA -0.141 4.179 4.320 0.001 0.000 0.216 47 A C 2.406 180.084 177.584 0.157 0.000 1.190 47 A CA 1.568 53.689 52.037 0.140 0.000 0.617 47 A CB -0.596 18.457 19.000 0.089 0.000 0.827 47 A HN 0.409 nan 8.150 nan 0.000 0.443 48 R N -1.047 119.526 120.500 0.121 0.000 2.105 48 R HA -0.147 4.194 4.340 0.001 0.000 0.239 48 R C 2.548 178.906 176.300 0.097 0.000 1.135 48 R CA 1.547 57.705 56.100 0.098 0.000 0.967 48 R CB -0.353 29.992 30.300 0.074 0.000 0.861 48 R HN 0.594 nan 8.270 nan 0.000 0.442 49 R N 0.069 120.632 120.500 0.105 0.000 2.080 49 R HA -0.198 4.143 4.340 0.001 0.000 0.236 49 R C 1.794 178.091 176.300 -0.004 0.000 1.137 49 R CA 1.782 57.902 56.100 0.034 0.000 0.943 49 R CB -0.277 30.027 30.300 0.006 0.000 0.846 49 R HN 0.234 nan 8.270 nan 0.000 0.431 50 Y N 0.560 120.887 120.300 0.045 0.000 2.242 50 Y HA -0.101 4.449 4.550 0.001 0.000 0.291 50 Y C 2.210 178.142 175.900 0.053 0.000 1.137 50 Y CA 1.279 59.408 58.100 0.049 0.000 1.181 50 Y CB -0.090 38.407 38.460 0.061 0.000 0.989 50 Y HN 0.058 nan 8.280 nan 0.000 0.527 51 I N 0.141 120.833 120.570 0.204 0.000 2.142 51 I HA -0.361 3.810 4.170 0.001 0.000 0.240 51 I C 2.530 178.701 176.117 0.090 0.000 1.078 51 I CA 1.707 63.090 61.300 0.138 0.000 1.343 51 I CB -0.461 37.605 38.000 0.110 0.000 1.046 51 I HN 0.132 nan 8.210 nan 0.000 0.405 52 K N 0.948 121.387 120.400 0.065 0.000 2.074 52 K HA -0.263 4.057 4.320 0.001 0.000 0.209 52 K C 2.210 178.822 176.600 0.020 0.000 1.048 52 K CA 1.723 58.030 56.287 0.035 0.000 0.926 52 K CB -0.162 32.350 32.500 0.020 0.000 0.713 52 K HN 0.116 nan 8.250 nan 0.000 0.444 53 L N 0.716 121.941 121.223 0.004 0.000 2.072 53 L HA -0.009 4.331 4.340 0.001 0.000 0.205 53 L C 2.212 179.092 176.870 0.016 0.000 1.079 53 L CA 1.994 56.821 54.840 -0.022 0.000 0.752 53 L CB -0.763 41.234 42.059 -0.104 0.000 0.906 53 L HN 0.260 nan 8.230 nan 0.000 0.436 54 A N -0.374 122.481 122.820 0.058 0.000 1.855 54 A HA -0.214 4.106 4.320 0.001 0.000 0.215 54 A C 2.530 180.152 177.584 0.064 0.000 1.191 54 A CA 1.554 53.637 52.037 0.077 0.000 0.613 54 A CB -0.671 18.403 19.000 0.124 0.000 0.829 54 A HN 0.457 nan 8.150 nan 0.000 0.442 55 R N -0.109 120.430 120.500 0.065 0.000 2.117 55 R HA -0.207 4.133 4.340 0.001 0.000 0.243 55 R C 1.996 178.319 176.300 0.039 0.000 1.143 55 R CA 1.882 58.015 56.100 0.055 0.000 0.968 55 R CB -0.307 30.023 30.300 0.051 0.000 0.863 55 R HN 0.681 nan 8.270 nan 0.000 0.444 56 E N 0.447 120.665 120.200 0.030 0.000 2.267 56 E HA -0.169 4.181 4.350 0.001 0.000 0.197 56 E C 1.481 178.091 176.600 0.017 0.000 0.998 56 E CA 1.453 57.864 56.400 0.019 0.000 0.830 56 E CB -0.034 29.671 29.700 0.009 0.000 0.751 56 E HN 0.691 nan 8.360 nan 0.000 0.491 57 I N -5.259 115.324 120.570 0.022 0.000 3.974 57 I HA 0.461 4.631 4.170 0.001 0.000 0.334 57 I C 0.925 177.057 176.117 0.025 0.000 1.437 57 I CA 0.316 61.628 61.300 0.019 0.000 1.113 57 I CB 0.855 38.864 38.000 0.014 0.000 1.063 57 I HN 0.089 nan 8.210 nan 0.000 0.400 58 G N 2.112 110.933 108.800 0.034 0.000 2.131 58 G HA2 -0.156 3.805 3.960 0.001 0.000 0.223 58 G HA3 -0.156 3.805 3.960 0.001 0.000 0.223 58 G C -0.030 174.904 174.900 0.058 0.000 0.990 58 G CA -0.254 44.870 45.100 0.041 0.000 0.671 58 G HN 0.300 nan 8.290 nan 0.000 0.521 59 I N 1.892 122.504 120.570 0.070 0.000 2.556 59 I HA 0.361 4.532 4.170 0.001 0.000 0.284 59 I C 1.683 177.890 176.117 0.150 0.000 1.114 59 I CA 0.163 61.527 61.300 0.107 0.000 1.418 59 I CB 0.106 38.174 38.000 0.113 0.000 1.394 59 I HN 0.206 nan 8.210 nan 0.000 0.552 60 G N 4.248 113.181 108.800 0.223 0.000 2.647 60 G HA2 -0.058 3.902 3.960 0.001 0.000 0.234 60 G HA3 -0.058 3.902 3.960 0.001 0.000 0.234 60 G C 0.859 175.841 174.900 0.136 0.000 1.252 60 G CA -0.158 45.054 45.100 0.187 0.000 0.846 60 G HN 0.788 nan 8.290 nan 0.000 0.589 61 E N 0.902 121.138 120.200 0.059 0.000 2.153 61 E HA -0.088 4.262 4.350 0.001 0.000 0.194 61 E C 2.640 179.232 176.600 -0.014 0.000 0.988 61 E CA 1.739 58.156 56.400 0.029 0.000 0.811 61 E CB -0.268 29.439 29.700 0.010 0.000 0.746 61 E HN 0.521 nan 8.360 nan 0.000 0.466 62 A N -0.308 122.450 122.820 -0.104 0.000 1.865 62 A HA -0.204 4.116 4.320 0.001 0.000 0.217 62 A C 1.984 179.434 177.584 -0.224 0.000 1.191 62 A CA 1.757 53.648 52.037 -0.244 0.000 0.623 62 A CB -1.047 17.669 19.000 -0.473 0.000 0.826 62 A HN 0.425 nan 8.150 nan 0.000 0.444 63 Y N 0.241 120.570 120.300 0.049 0.000 2.293 63 Y HA -0.052 4.499 4.550 0.001 0.000 0.291 63 Y C 2.190 178.135 175.900 0.076 0.000 1.137 63 Y CA 0.929 59.069 58.100 0.068 0.000 1.202 63 Y CB -0.600 37.902 38.460 0.071 0.000 0.990 63 Y HN 0.167 nan 8.280 nan 0.000 0.537 64 L N -0.380 120.959 121.223 0.194 0.000 2.079 64 L HA -0.247 4.094 4.340 0.001 0.000 0.210 64 L C 1.826 178.760 176.870 0.106 0.000 1.081 64 L CA 1.435 56.362 54.840 0.145 0.000 0.752 64 L CB -0.537 41.585 42.059 0.105 0.000 0.896 64 L HN 0.185 nan 8.230 nan 0.000 0.433 65 D N -0.041 120.395 120.400 0.061 0.000 2.097 65 D HA -0.140 4.501 4.640 0.001 0.000 0.197 65 D C 2.250 178.566 176.300 0.026 0.000 0.984 65 D CA 0.876 54.891 54.000 0.024 0.000 0.826 65 D CB -0.098 40.692 40.800 -0.016 0.000 0.973 65 D HN 0.053 nan 8.370 nan 0.000 0.460 66 L N 0.741 121.997 121.223 0.055 0.000 2.013 66 L HA -0.138 4.203 4.340 0.001 0.000 0.212 66 L C 2.518 179.473 176.870 0.142 0.000 1.073 66 L CA 1.179 56.059 54.840 0.066 0.000 0.753 66 L CB -1.221 40.956 42.059 0.196 0.000 0.890 66 L HN 0.127 nan 8.230 nan 0.000 0.432 67 L N -1.068 120.281 121.223 0.209 0.000 2.079 67 L HA -0.193 4.147 4.340 0.001 0.000 0.210 67 L C 2.454 179.406 176.870 0.138 0.000 1.081 67 L CA 1.397 56.362 54.840 0.209 0.000 0.752 67 L CB -1.042 41.135 42.059 0.198 0.000 0.896 67 L HN 0.412 nan 8.230 nan 0.000 0.433 68 G N -0.055 108.802 108.800 0.094 0.000 2.408 68 G HA2 -0.182 3.778 3.960 0.001 0.000 0.217 68 G HA3 -0.182 3.778 3.960 0.001 0.000 0.217 68 G C 1.576 176.479 174.900 0.005 0.000 1.150 68 G CA 0.484 45.617 45.100 0.055 0.000 0.776 68 G HN 0.277 nan 8.290 nan 0.000 0.542 69 I N -0.925 119.615 120.570 -0.049 0.000 2.179 69 I HA -0.179 3.991 4.170 0.001 0.000 0.242 69 I C 2.618 178.638 176.117 -0.162 0.000 1.088 69 I CA 1.092 62.289 61.300 -0.172 0.000 1.357 69 I CB -0.304 37.517 38.000 -0.299 0.000 1.051 69 I HN 0.268 nan 8.210 nan 0.000 0.409 70 W N 0.817 122.091 121.300 -0.043 0.000 2.358 70 W HA -0.207 4.454 4.660 0.001 0.000 0.303 70 W C 2.810 179.272 176.519 -0.094 0.000 1.208 70 W CA 0.976 58.285 57.345 -0.060 0.000 1.274 70 W CB -0.263 29.151 29.460 -0.076 0.000 1.138 70 W HN 0.098 nan 8.180 nan 0.000 0.515 71 A N 0.281 123.178 122.820 0.129 0.000 1.908 71 A HA -0.280 4.040 4.320 0.001 0.000 0.218 71 A C 2.005 179.586 177.584 -0.005 0.000 1.181 71 A CA 2.498 54.552 52.037 0.028 0.000 0.627 71 A CB -1.354 17.662 19.000 0.026 0.000 0.818 71 A HN 0.307 nan 8.150 nan 0.000 0.445 72 S N -0.356 115.327 115.700 -0.030 0.000 2.402 72 S HA -0.149 4.321 4.470 0.001 0.000 0.229 72 S C 1.964 176.478 174.600 -0.144 0.000 1.021 72 S CA 1.170 59.312 58.200 -0.097 0.000 0.974 72 S CB -0.389 62.742 63.200 -0.115 0.000 0.800 72 S HN 0.617 nan 8.310 nan 0.000 0.484 73 R N 0.185 120.636 120.500 -0.082 0.000 2.090 73 R HA 0.171 4.512 4.340 0.001 0.000 0.228 73 R C 2.305 178.588 176.300 -0.028 0.000 1.110 73 R CA 1.002 57.041 56.100 -0.102 0.000 0.973 73 R CB -0.589 29.736 30.300 0.042 0.000 0.869 73 R HN 0.375 nan 8.270 nan 0.000 0.440 74 L N 1.511 122.783 121.223 0.082 0.000 2.079 74 L HA -0.190 4.150 4.340 0.001 0.000 0.210 74 L C 1.096 177.904 176.870 -0.102 0.000 1.081 74 L CA 1.887 56.772 54.840 0.075 0.000 0.752 74 L CB -0.548 41.527 42.059 0.027 0.000 0.896 74 L HN 0.149 nan 8.230 nan 0.000 0.433 75 N N -1.086 117.456 118.700 -0.263 0.000 2.331 75 N HA -0.050 4.690 4.740 0.001 0.000 0.180 75 N C 1.786 176.975 175.510 -0.535 0.000 1.019 75 N CA 0.735 53.425 53.050 -0.600 0.000 0.881 75 N CB -0.113 37.819 38.487 -0.925 0.000 0.972 75 N HN 0.508 nan 8.380 nan 0.000 0.435 76 A N 0.387 122.980 122.820 -0.377 0.000 1.898 76 A HA -0.127 4.194 4.320 0.001 0.000 0.216 76 A C 1.584 178.919 177.584 -0.414 0.000 1.181 76 A CA 1.055 52.872 52.037 -0.367 0.000 0.620 76 A CB -0.745 18.008 19.000 -0.412 0.000 0.819 76 A HN 0.263 nan 8.150 nan 0.000 0.442 77 Y N -0.661 119.420 120.300 -0.365 0.000 2.145 77 Y HA -0.158 4.392 4.550 0.001 0.000 0.286 77 Y C 2.250 177.655 175.900 -0.825 0.000 1.145 77 Y CA 1.338 59.032 58.100 -0.677 0.000 1.148 77 Y CB -0.662 37.411 38.460 -0.644 0.000 0.981 77 Y HN 0.322 nan 8.280 nan 0.000 0.507 78 L N -0.507 120.540 121.223 -0.294 0.000 2.013 78 L HA -0.197 4.144 4.340 0.001 0.000 0.212 78 L C 2.192 179.045 176.870 -0.029 0.000 1.073 78 L CA 1.629 56.398 54.840 -0.118 0.000 0.753 78 L CB -1.000 41.019 42.059 -0.067 0.000 0.890 78 L HN 0.057 nan 8.230 nan 0.000 0.432 79 V N -0.504 119.383 119.914 -0.046 0.000 2.407 79 V HA -0.329 3.792 4.120 0.001 0.000 0.248 79 V C 2.558 178.682 176.094 0.050 0.000 1.055 79 V CA 2.089 64.433 62.300 0.074 0.000 1.049 79 V CB -0.601 31.281 31.823 0.098 0.000 0.662 79 V HN 0.618 nan 8.190 nan 0.000 0.455 80 M N -0.382 119.187 119.600 -0.052 0.000 2.059 80 M HA -0.179 4.302 4.480 0.001 0.000 0.259 80 M C 2.236 178.647 176.300 0.185 0.000 1.072 80 M CA 2.201 57.510 55.300 0.015 0.000 1.117 80 M CB -0.331 32.219 32.600 -0.084 0.000 1.320 80 M HN 0.307 nan 8.290 nan 0.000 0.408 81 F N 0.352 120.360 119.950 0.098 0.000 2.192 81 F HA -0.270 4.258 4.527 0.001 0.000 0.301 81 F C 2.720 178.561 175.800 0.067 0.000 1.079 81 F CA 0.977 59.023 58.000 0.077 0.000 1.303 81 F CB -0.648 38.397 39.000 0.074 0.000 1.024 81 F HN 0.425 nan 8.300 nan 0.000 0.494 82 S N 0.183 116.040 115.700 0.263 0.000 2.481 82 S HA -0.045 4.426 4.470 0.001 0.000 0.231 82 S C 1.436 176.121 174.600 0.142 0.000 0.996 82 S CA 0.552 58.859 58.200 0.178 0.000 0.942 82 S CB -0.561 62.737 63.200 0.163 0.000 0.768 82 S HN 0.440 nan 8.310 nan 0.000 0.520 83 L N 0.736 122.047 121.223 0.147 0.000 2.585 83 L HA 0.257 4.597 4.340 0.001 0.000 0.226 83 L C 1.270 178.209 176.870 0.115 0.000 1.113 83 L CA -0.158 54.753 54.840 0.117 0.000 0.876 83 L CB -0.453 41.672 42.059 0.112 0.000 1.072 83 L HN 0.355 nan 8.230 nan 0.000 0.468 84 Q N 2.867 122.752 119.800 0.142 0.000 4.045 84 Q HA -0.257 4.083 4.340 0.001 0.000 0.383 84 Q C 0.096 176.143 176.000 0.077 0.000 1.120 84 Q CA 1.356 57.231 55.803 0.120 0.000 1.322 84 Q CB -0.395 28.401 28.738 0.097 0.000 1.024 84 Q HN 0.738 nan 8.270 nan 0.000 0.463 85 D N 0.420 120.865 120.400 0.075 0.000 1.599 85 D HA -0.217 4.423 4.640 0.001 0.000 0.267 85 D C 0.790 177.128 176.300 0.063 0.000 0.414 85 D CA 0.506 54.540 54.000 0.057 0.000 1.033 85 D CB -1.360 39.467 40.800 0.045 0.000 1.470 85 D HN 0.478 nan 8.370 nan 0.000 0.811 86 L N 1.820 123.083 121.223 0.067 0.000 2.353 86 L HA 0.347 4.687 4.340 0.001 0.000 0.220 86 L C 1.521 178.439 176.870 0.080 0.000 1.133 86 L CA 1.403 56.283 54.840 0.066 0.000 0.798 86 L CB -0.427 41.673 42.059 0.069 0.000 0.922 86 L HN 0.384 nan 8.230 nan 0.000 0.445 87 A N -1.480 121.399 122.820 0.099 0.000 2.354 87 A HA 0.448 4.768 4.320 0.001 0.000 0.321 87 A C -1.325 176.351 177.584 0.154 0.000 1.125 87 A CA -0.452 51.662 52.037 0.129 0.000 0.799 87 A CB 0.584 19.662 19.000 0.130 0.000 1.293 87 A HN 0.091 nan 8.150 nan 0.000 0.452 88 Y N 2.569 122.909 120.300 0.066 0.000 2.436 88 Y HA 0.288 4.838 4.550 0.001 0.000 0.336 88 Y C 0.538 176.510 175.900 0.119 0.000 1.049 88 Y CA -0.969 57.169 58.100 0.063 0.000 1.294 88 Y CB 0.663 39.169 38.460 0.077 0.000 1.179 88 Y HN 0.533 nan 8.280 nan 0.000 0.520 89 M N 7.814 127.195 119.600 -0.364 0.000 3.760 89 M HA 0.014 4.494 4.480 0.001 0.000 0.176 89 M C -0.545 175.652 176.300 -0.171 0.000 1.614 89 M CA 0.888 56.083 55.300 -0.175 0.000 1.750 89 M CB -2.168 30.385 32.600 -0.078 0.000 1.202 89 M HN 0.651 nan 8.290 nan 0.000 0.518 90 H N -0.829 118.104 119.070 -0.228 0.000 3.038 90 H HA 0.386 4.943 4.556 0.001 0.000 0.362 90 H C -1.748 173.628 175.328 0.081 0.000 1.167 90 H CA -0.455 55.581 56.048 -0.020 0.000 1.197 90 H CB 2.174 31.925 29.762 -0.018 0.000 1.840 90 H HN -0.020 nan 8.280 nan 0.000 0.540 91 V N 7.098 126.640 119.914 -0.620 0.000 2.275 91 V HA 0.204 4.325 4.120 0.001 0.000 0.272 91 V C -2.037 173.799 176.094 -0.430 0.000 1.028 91 V CA -1.421 60.584 62.300 -0.493 0.000 0.810 91 V CB 0.924 32.273 31.823 -0.791 0.000 1.043 91 V HN 0.566 nan 8.190 nan 0.000 0.453 92 P HA 0.037 nan 4.420 nan 0.000 0.264 92 P C -0.230 177.189 177.300 0.198 0.000 1.183 92 P CA 0.212 63.430 63.100 0.196 0.000 0.763 92 P CB 0.748 32.687 31.700 0.398 0.000 0.807 93 Q N 0.574 120.465 119.800 0.152 0.000 2.198 93 Q HA 0.206 4.546 4.340 0.001 0.000 0.209 93 Q C 0.274 176.314 176.000 0.067 0.000 0.848 93 Q CA -0.130 55.743 55.803 0.116 0.000 0.974 93 Q CB 0.339 29.079 28.738 0.004 0.000 1.115 93 Q HN 0.607 nan 8.270 nan 0.000 0.494 94 S N -1.212 114.350 115.700 -0.229 0.000 2.552 94 S HA 0.232 4.702 4.470 0.001 0.000 0.272 94 S C 0.069 173.973 174.600 -1.159 0.000 1.150 94 S CA -0.819 56.918 58.200 -0.773 0.000 0.849 94 S CB 1.114 64.127 63.200 -0.312 0.000 1.113 94 S HN 0.104 nan 8.310 nan 0.000 0.458 95 L N 1.740 122.122 121.223 -1.402 0.000 2.043 95 L HA -0.024 4.316 4.340 0.001 0.000 0.212 95 L C 2.360 179.097 176.870 -0.222 0.000 1.075 95 L CA 2.175 56.583 54.840 -0.719 0.000 0.752 95 L CB -0.849 40.976 42.059 -0.390 0.000 0.891 95 L HN 0.920 nan 8.230 nan 0.000 0.432 96 E N -0.550 119.528 120.200 -0.203 0.000 2.058 96 E HA -0.269 4.081 4.350 0.001 0.000 0.194 96 E C 2.093 178.684 176.600 -0.016 0.000 0.997 96 E CA 1.667 58.022 56.400 -0.076 0.000 0.801 96 E CB -0.230 29.426 29.700 -0.073 0.000 0.746 96 E HN 0.632 nan 8.360 nan 0.000 0.450 97 E N 0.119 120.311 120.200 -0.014 0.000 2.118 97 E HA -0.196 4.154 4.350 0.001 0.000 0.195 97 E C 1.857 178.547 176.600 0.150 0.000 0.992 97 E CA 0.791 57.243 56.400 0.087 0.000 0.804 97 E CB -0.188 29.601 29.700 0.148 0.000 0.741 97 E HN 0.187 nan 8.360 nan 0.000 0.458 98 F N 1.529 121.505 119.950 0.044 0.000 2.095 98 F HA -0.219 4.308 4.527 0.001 0.000 0.298 98 F C 1.992 177.874 175.800 0.136 0.000 1.104 98 F CA 1.397 59.480 58.000 0.139 0.000 1.232 98 F CB -0.158 38.925 39.000 0.139 0.000 0.987 98 F HN -0.081 nan 8.300 nan 0.000 0.475 99 I N 0.070 120.710 120.570 0.117 0.000 2.194 99 I HA -0.367 3.804 4.170 0.001 0.000 0.246 99 I C 2.553 178.639 176.117 -0.052 0.000 1.093 99 I CA 1.809 63.135 61.300 0.043 0.000 1.355 99 I CB -0.683 37.352 38.000 0.059 0.000 1.046 99 I HN 0.358 nan 8.210 nan 0.000 0.413 100 Q N 0.747 120.508 119.800 -0.064 0.000 2.016 100 Q HA -0.226 4.114 4.340 0.001 0.000 0.200 100 Q C 1.776 177.610 176.000 -0.277 0.000 0.978 100 Q CA 1.817 57.541 55.803 -0.132 0.000 0.833 100 Q CB 0.108 28.817 28.738 -0.048 0.000 0.895 100 Q HN 0.431 nan 8.270 nan 0.000 0.427 101 D N -0.289 120.019 120.400 -0.153 0.000 2.178 101 D HA -0.194 4.446 4.640 0.001 0.000 0.201 101 D C 1.333 177.452 176.300 -0.301 0.000 0.980 101 D CA 0.638 54.530 54.000 -0.180 0.000 0.842 101 D CB -0.490 40.411 40.800 0.168 0.000 0.948 101 D HN 0.492 nan 8.370 nan 0.000 0.472 102 W N 1.674 122.638 121.300 -0.560 0.000 2.421 102 W HA -0.144 4.516 4.660 0.000 0.000 0.270 102 W C 1.668 177.966 176.519 -0.368 0.000 1.233 102 W CA 0.832 57.863 57.345 -0.524 0.000 1.226 102 W CB 0.134 29.186 29.460 -0.680 0.000 1.121 102 W HN -0.081 nan 8.180 nan 0.000 0.579 103 S N 0.036 115.495 115.700 -0.403 0.000 2.383 103 S HA -0.252 4.219 4.470 0.001 0.000 0.229 103 S C 0.983 175.279 174.600 -0.507 0.000 1.030 103 S CA 1.761 59.692 58.200 -0.450 0.000 1.002 103 S CB -0.757 62.147 63.200 -0.494 0.000 0.829 103 S HN 0.464 nan 8.310 nan 0.000 0.467 104 H N 0.704 119.548 119.070 -0.377 0.000 2.568 104 H HA 0.184 4.740 4.556 0.001 0.000 0.281 104 H C 1.693 176.846 175.328 -0.292 0.000 1.028 104 H CA 0.335 56.180 56.048 -0.337 0.000 1.199 104 H CB -0.527 28.950 29.762 -0.475 0.000 1.352 104 H HN 0.484 nan 8.280 nan 0.000 0.605 105 G N 0.388 108.983 108.800 -0.340 0.000 2.203 105 G HA2 -0.340 3.620 3.960 0.001 0.000 0.263 105 G HA3 -0.340 3.620 3.960 0.001 0.000 0.263 105 G C 0.128 174.856 174.900 -0.287 0.000 1.012 105 G CA 0.529 45.413 45.100 -0.359 0.000 0.749 105 G HN 0.433 nan 8.290 nan 0.000 0.512 106 K N -1.004 119.246 120.400 -0.250 0.000 2.352 106 K HA 0.642 4.962 4.320 0.001 0.000 0.240 106 K C 0.501 177.032 176.600 -0.114 0.000 1.017 106 K CA -1.105 55.118 56.287 -0.107 0.000 0.851 106 K CB 2.221 34.749 32.500 0.047 0.000 1.261 106 K HN -0.003 nan 8.250 nan 0.000 0.451 107 V N 1.960 121.881 119.914 0.012 0.000 2.694 107 V HA 0.016 4.136 4.120 0.001 0.000 0.306 107 V C -0.126 176.083 176.094 0.191 0.000 1.054 107 V CA 0.055 62.419 62.300 0.107 0.000 1.161 107 V CB 0.763 32.663 31.823 0.129 0.000 0.916 107 V HN 0.361 nan 8.190 nan 0.000 0.490 108 V N 5.526 125.633 119.914 0.321 0.000 2.540 108 V HA 0.462 4.582 4.120 0.001 0.000 0.302 108 V C -0.261 176.036 176.094 0.338 0.000 1.035 108 V CA -0.587 61.933 62.300 0.366 0.000 0.873 108 V CB 2.029 34.126 31.823 0.458 0.000 0.992 108 V HN 0.587 nan 8.190 nan 0.000 0.428 109 V N 3.902 123.939 119.914 0.205 0.000 2.384 109 V HA 0.594 4.714 4.120 0.001 0.000 0.287 109 V C 0.174 176.283 176.094 0.024 0.000 1.020 109 V CA -0.201 62.152 62.300 0.089 0.000 0.850 109 V CB 1.793 33.609 31.823 -0.012 0.000 0.987 109 V HN 0.986 nan 8.190 nan 0.000 0.436 110 T N 3.016 117.572 114.554 0.003 0.000 2.942 110 T HA 0.811 5.161 4.350 0.001 0.000 0.289 110 T C 0.443 175.011 174.700 -0.220 0.000 1.044 110 T CA -0.108 61.944 62.100 -0.080 0.000 1.023 110 T CB 2.140 70.967 68.868 -0.069 0.000 1.123 110 T HN 0.880 nan 8.240 nan 0.000 0.512 111 G N -0.322 108.308 108.800 -0.284 0.000 3.211 111 G HA2 0.681 4.641 3.960 0.001 0.000 0.167 111 G HA3 0.681 4.641 3.960 0.001 0.000 0.167 111 G C 0.215 174.855 174.900 -0.433 0.000 1.212 111 G CA -0.448 44.469 45.100 -0.305 0.000 0.928 111 G HN 0.911 nan 8.290 nan 0.000 0.607 112 G N -1.544 107.046 108.800 -0.349 0.000 2.636 112 G HA2 0.405 4.365 3.960 0.001 0.000 0.246 112 G HA3 0.405 4.365 3.960 0.001 0.000 0.246 112 G C -0.257 174.489 174.900 -0.257 0.000 1.216 112 G CA -0.020 44.868 45.100 -0.354 0.000 0.854 112 G HN 0.187 nan 8.290 nan 0.000 0.572 113 F N -1.135 118.717 119.950 -0.162 0.000 2.522 113 F HA 0.361 4.888 4.527 0.001 0.000 0.275 113 F C 1.116 176.834 175.800 -0.137 0.000 0.890 113 F CA 0.119 58.032 58.000 -0.145 0.000 1.157 113 F CB -0.246 38.689 39.000 -0.108 0.000 1.117 113 F HN 0.410 nan 8.300 nan 0.000 0.787 114 Q N 0.518 120.392 119.800 0.123 0.000 2.423 114 Q HA 0.416 4.756 4.340 0.001 0.000 0.278 114 Q C -2.823 173.169 176.000 -0.015 0.000 1.097 114 Q CA -2.092 53.727 55.803 0.026 0.000 0.809 114 Q CB 2.746 31.503 28.738 0.031 0.000 1.391 114 Q HN -0.142 nan 8.270 nan 0.000 0.428 115 P HA 0.138 nan 4.420 nan 0.000 0.271 115 P C -0.036 177.243 177.300 -0.034 0.000 1.233 115 P CA 1.150 64.223 63.100 -0.045 0.000 0.789 115 P CB 0.458 32.118 31.700 -0.067 0.000 0.951 116 G N -0.788 107.993 108.800 -0.031 0.000 2.159 116 G HA2 -0.198 3.762 3.960 0.001 0.000 0.256 116 G HA3 -0.198 3.762 3.960 0.001 0.000 0.256 116 G C 0.081 174.968 174.900 -0.022 0.000 0.977 116 G CA 0.584 45.669 45.100 -0.025 0.000 0.652 116 G HN 0.803 nan 8.290 nan 0.000 0.531 117 Q N -0.998 118.786 119.800 -0.027 0.000 3.019 117 Q HA 0.796 5.136 4.340 0.001 0.000 0.337 117 Q C -0.157 175.818 176.000 -0.042 0.000 0.900 117 Q CA -0.034 55.750 55.803 -0.031 0.000 0.800 117 Q CB 1.266 29.987 28.738 -0.028 0.000 1.437 117 Q HN 0.988 nan 8.270 nan 0.000 0.505 118 S N -1.298 114.369 115.700 -0.054 0.000 2.704 118 S HA 0.363 4.833 4.470 0.001 0.000 0.296 118 S C 0.712 175.247 174.600 -0.107 0.000 1.138 118 S CA 0.095 58.256 58.200 -0.066 0.000 0.875 118 S CB 1.116 64.290 63.200 -0.044 0.000 1.151 118 S HN 0.802 nan 8.310 nan 0.000 0.500 119 T N -1.605 112.877 114.554 -0.119 0.000 3.007 119 T HA 0.056 4.407 4.350 0.001 0.000 0.270 119 T C 1.869 176.477 174.700 -0.154 0.000 1.107 119 T CA 0.980 62.974 62.100 -0.176 0.000 1.118 119 T CB -0.857 67.923 68.868 -0.147 0.000 0.889 119 T HN 0.919 nan 8.240 nan 0.000 0.506 120 A N 2.015 124.773 122.820 -0.102 0.000 1.877 120 A HA 0.321 4.642 4.320 0.001 0.000 0.216 120 A C 2.857 180.382 177.584 -0.099 0.000 1.186 120 A CA 1.726 53.712 52.037 -0.086 0.000 0.620 120 A CB -1.482 17.485 19.000 -0.056 0.000 0.822 120 A HN 0.693 nan 8.150 nan 0.000 0.443 121 A N -0.450 122.316 122.820 -0.090 0.000 1.873 121 A HA -0.089 4.232 4.320 0.001 0.000 0.218 121 A C 2.246 179.767 177.584 -0.105 0.000 1.193 121 A CA 2.060 54.051 52.037 -0.077 0.000 0.629 121 A CB -1.199 17.768 19.000 -0.055 0.000 0.826 121 A HN 0.462 nan 8.150 nan 0.000 0.447 122 V N -0.091 119.715 119.914 -0.180 0.000 2.324 122 V HA -0.311 3.810 4.120 0.001 0.000 0.250 122 V C 3.068 178.990 176.094 -0.287 0.000 1.060 122 V CA 2.151 64.262 62.300 -0.314 0.000 1.042 122 V CB -1.365 30.048 31.823 -0.683 0.000 0.650 122 V HN 0.663 nan 8.190 nan 0.000 0.450 123 A N -0.081 122.590 122.820 -0.247 0.000 1.883 123 A HA -0.188 4.133 4.320 0.001 0.000 0.217 123 A C 2.446 179.916 177.584 -0.190 0.000 1.186 123 A CA 2.451 54.357 52.037 -0.218 0.000 0.624 123 A CB -0.915 17.993 19.000 -0.154 0.000 0.822 123 A HN 0.602 nan 8.150 nan 0.000 0.444 124 A N -0.271 122.466 122.820 -0.139 0.000 1.858 124 A HA -0.077 4.244 4.320 0.001 0.000 0.216 124 A C 2.205 179.717 177.584 -0.120 0.000 1.190 124 A CA 1.573 53.544 52.037 -0.111 0.000 0.617 124 A CB -0.792 18.161 19.000 -0.078 0.000 0.827 124 A HN 0.479 nan 8.150 nan 0.000 0.443 125 L N -0.651 120.513 121.223 -0.099 0.000 1.978 125 L HA -0.242 4.099 4.340 0.001 0.000 0.218 125 L C 2.559 179.335 176.870 -0.156 0.000 1.075 125 L CA 1.683 56.478 54.840 -0.075 0.000 0.767 125 L CB -0.747 41.325 42.059 0.023 0.000 0.890 125 L HN 0.264 nan 8.230 nan 0.000 0.434 126 V N -0.144 119.607 119.914 -0.272 0.000 2.392 126 V HA -0.327 3.794 4.120 0.001 0.000 0.249 126 V C 2.658 178.472 176.094 -0.468 0.000 1.059 126 V CA 1.823 63.756 62.300 -0.612 0.000 1.051 126 V CB -0.697 30.552 31.823 -0.957 0.000 0.658 126 V HN 0.524 nan 8.190 nan 0.000 0.455 127 A N -0.932 121.708 122.820 -0.300 0.000 1.930 127 A HA -0.240 4.080 4.320 0.001 0.000 0.217 127 A C 2.240 179.728 177.584 -0.160 0.000 1.175 127 A CA 1.890 53.801 52.037 -0.209 0.000 0.627 127 A CB -0.399 18.518 19.000 -0.139 0.000 0.815 127 A HN 0.625 nan 8.150 nan 0.000 0.443 128 E N -0.183 119.936 120.200 -0.134 0.000 2.001 128 E HA -0.104 4.246 4.350 0.001 0.000 0.193 128 E C 2.224 178.769 176.600 -0.091 0.000 0.994 128 E CA 0.963 57.309 56.400 -0.090 0.000 0.815 128 E CB -0.296 29.360 29.700 -0.072 0.000 0.770 128 E HN 0.470 nan 8.360 nan 0.000 0.453 129 A N 0.668 123.431 122.820 -0.095 0.000 2.042 129 A HA -0.221 4.100 4.320 0.001 0.000 0.222 129 A C 2.165 179.696 177.584 -0.088 0.000 1.167 129 A CA 2.234 54.237 52.037 -0.057 0.000 0.649 129 A CB -0.647 18.349 19.000 -0.006 0.000 0.809 129 A HN 0.406 nan 8.150 nan 0.000 0.457 130 S N -2.208 113.373 115.700 -0.197 0.000 2.556 130 S HA 0.268 4.739 4.470 0.001 0.000 0.216 130 S C 0.606 175.134 174.600 -0.121 0.000 0.970 130 S CA 0.722 58.711 58.200 -0.352 0.000 0.912 130 S CB -0.348 62.380 63.200 -0.786 0.000 0.790 130 S HN 0.885 nan 8.310 nan 0.000 0.504 131 S N 0.749 116.408 115.700 -0.069 0.000 3.749 131 S HA -0.135 4.336 4.470 0.001 0.000 0.348 131 S C -0.015 174.581 174.600 -0.007 0.000 1.045 131 S CA 0.571 58.761 58.200 -0.017 0.000 1.051 131 S CB -2.286 60.930 63.200 0.026 0.000 0.898 131 S HN 0.679 nan 8.310 nan 0.000 0.472 132 S N 0.692 116.369 115.700 -0.038 0.000 2.452 132 S HA 0.276 4.746 4.470 0.001 0.000 0.284 132 S C 1.248 175.843 174.600 -0.008 0.000 1.171 132 S CA -0.898 57.295 58.200 -0.011 0.000 1.064 132 S CB 1.379 64.558 63.200 -0.036 0.000 0.967 132 S HN 0.427 nan 8.310 nan 0.000 0.484 133 K N 1.413 121.820 120.400 0.012 0.000 2.228 133 K HA 0.026 4.347 4.320 0.001 0.000 0.202 133 K C 0.142 176.752 176.600 0.016 0.000 1.051 133 K CA 0.761 57.054 56.287 0.010 0.000 0.960 133 K CB 0.162 32.671 32.500 0.015 0.000 0.743 133 K HN 0.453 nan 8.250 nan 0.000 0.458 134 T N 1.428 116.003 114.554 0.034 0.000 2.824 134 T HA 0.366 4.716 4.350 0.001 0.000 0.282 134 T C -1.234 173.479 174.700 0.021 0.000 0.993 134 T CA -0.723 61.399 62.100 0.037 0.000 0.967 134 T CB 1.809 70.722 68.868 0.074 0.000 0.960 134 T HN -0.099 nan 8.240 nan 0.000 0.441 135 L N 4.741 125.963 121.223 -0.003 0.000 2.324 135 L HA 0.590 4.931 4.340 0.001 0.000 0.274 135 L C -0.899 175.958 176.870 -0.023 0.000 1.012 135 L CA -0.639 54.188 54.840 -0.023 0.000 0.859 135 L CB 0.789 42.821 42.059 -0.044 0.000 1.224 135 L HN 0.446 nan 8.230 nan 0.000 0.429 136 V N 5.939 125.842 119.914 -0.019 0.000 2.455 136 V HA 0.284 4.405 4.120 0.001 0.000 0.273 136 V C 0.126 176.196 176.094 -0.041 0.000 1.045 136 V CA -0.438 61.844 62.300 -0.030 0.000 0.976 136 V CB 1.297 33.101 31.823 -0.031 0.000 0.993 136 V HN 0.501 nan 8.190 nan 0.000 0.475 137 V N 5.455 125.343 119.914 -0.042 0.000 2.277 137 V HA 0.508 4.628 4.120 0.001 0.000 0.269 137 V C 0.624 176.697 176.094 -0.036 0.000 1.036 137 V CA -0.493 61.783 62.300 -0.040 0.000 0.821 137 V CB 1.132 32.931 31.823 -0.039 0.000 1.052 137 V HN 0.939 nan 8.190 nan 0.000 0.462 138 A N 3.749 126.553 122.820 -0.027 0.000 2.302 138 A HA 0.707 5.027 4.320 0.001 0.000 0.295 138 A C 0.253 177.883 177.584 0.077 0.000 1.235 138 A CA 0.031 52.068 52.037 -0.000 0.000 0.876 138 A CB 0.795 19.791 19.000 -0.008 0.000 1.133 138 A HN 0.675 nan 8.150 nan 0.000 0.533 139 T N 0.469 115.000 114.554 -0.039 0.000 2.716 139 T HA 0.328 4.678 4.350 0.001 0.000 0.286 139 T C 0.849 175.173 174.700 -0.626 0.000 1.052 139 T CA -0.050 61.986 62.100 -0.107 0.000 1.024 139 T CB 0.839 69.683 68.868 -0.040 0.000 1.349 139 T HN 0.761 nan 8.240 nan 0.000 0.525 140 N N 0.575 118.926 118.700 -0.582 0.000 2.535 140 N HA 0.251 4.991 4.740 0.001 0.000 0.203 140 N C -0.072 175.261 175.510 -0.295 0.000 1.301 140 N CA -0.227 52.454 53.050 -0.616 0.000 0.859 140 N CB 0.173 38.523 38.487 -0.228 0.000 1.055 140 N HN 0.200 nan 8.380 nan 0.000 0.457 141 V N -0.645 119.134 119.914 -0.225 0.000 3.160 141 V HA 0.162 4.283 4.120 0.001 0.000 0.310 141 V C -0.400 175.652 176.094 -0.069 0.000 1.181 141 V CA -0.748 61.503 62.300 -0.082 0.000 1.047 141 V CB 2.219 34.042 31.823 -0.000 0.000 1.068 141 V HN 0.016 nan 8.190 nan 0.000 0.441 142 D N 1.011 121.419 120.400 0.014 0.000 2.305 142 D HA 0.347 4.987 4.640 0.001 0.000 0.206 142 D C 0.512 176.748 176.300 -0.107 0.000 0.974 142 D CA 1.528 55.512 54.000 -0.027 0.000 0.871 142 D CB 0.980 41.798 40.800 0.031 0.000 0.947 142 D HN 0.811 nan 8.370 nan 0.000 0.516 143 G N -0.993 107.718 108.800 -0.147 0.000 2.392 143 G HA2 0.266 4.226 3.960 0.001 0.000 0.260 143 G HA3 0.266 4.226 3.960 0.001 0.000 0.260 143 G C -1.641 173.082 174.900 -0.295 0.000 1.226 143 G CA -0.536 44.414 45.100 -0.251 0.000 0.913 143 G HN -0.063 nan 8.290 nan 0.000 0.483 144 V N 0.665 120.364 119.914 -0.358 0.000 2.472 144 V HA 0.682 4.803 4.120 0.001 0.000 0.290 144 V C -1.061 174.790 176.094 -0.404 0.000 1.037 144 V CA -0.399 61.752 62.300 -0.249 0.000 0.908 144 V CB 1.038 32.775 31.823 -0.144 0.000 0.985 144 V HN 0.545 nan 8.190 nan 0.000 0.454 145 Y N 1.611 121.896 120.300 -0.026 0.000 2.446 145 Y HA 0.334 4.885 4.550 0.001 0.000 0.345 145 Y C 1.391 177.273 175.900 -0.030 0.000 0.984 145 Y CA -0.959 57.128 58.100 -0.022 0.000 1.058 145 Y CB 1.673 40.128 38.460 -0.009 0.000 1.220 145 Y HN 0.737 nan 8.280 nan 0.000 0.455 146 E N 1.845 122.126 120.200 0.136 0.000 2.068 146 E HA -0.225 4.125 4.350 0.001 0.000 0.207 146 E C -0.309 176.288 176.600 -0.006 0.000 1.032 146 E CA 1.632 58.055 56.400 0.037 0.000 0.839 146 E CB 0.011 29.726 29.700 0.026 0.000 0.758 146 E HN 0.525 nan 8.360 nan 0.000 0.457 147 K N -0.002 120.393 120.400 -0.009 0.000 2.263 147 K HA 0.246 4.566 4.320 0.001 0.000 0.249 147 K C -0.951 175.686 176.600 0.061 0.000 1.076 147 K CA -0.973 55.255 56.287 -0.098 0.000 0.884 147 K CB 0.838 33.065 32.500 -0.456 0.000 1.394 147 K HN -0.181 nan 8.250 nan 0.000 0.476 148 D N 1.648 122.138 120.400 0.151 0.000 2.371 148 D HA 0.103 4.744 4.640 0.001 0.000 0.256 148 D C -1.878 174.479 176.300 0.095 0.000 1.193 148 D CA -2.083 52.005 54.000 0.146 0.000 0.881 148 D CB 1.164 42.064 40.800 0.166 0.000 1.143 148 D HN 0.083 nan 8.370 nan 0.000 0.473 149 P HA -0.092 nan 4.420 nan 0.000 0.218 149 P C 0.920 178.138 177.300 -0.136 0.000 1.148 149 P CA 1.088 64.041 63.100 -0.245 0.000 0.822 149 P CB 0.229 31.575 31.700 -0.590 0.000 0.784 150 R N -1.130 119.309 120.500 -0.100 0.000 2.235 150 R HA 0.076 4.416 4.340 0.001 0.000 0.213 150 R C 1.733 177.971 176.300 -0.104 0.000 1.059 150 R CA 0.919 56.967 56.100 -0.086 0.000 0.997 150 R CB -0.395 29.868 30.300 -0.061 0.000 0.884 150 R HN 0.317 nan 8.270 nan 0.000 0.462 151 I N -2.087 118.410 120.570 -0.121 0.000 4.124 151 I HA 0.049 4.220 4.170 0.001 0.000 0.311 151 I C -0.200 175.593 176.117 -0.541 0.000 1.259 151 I CA -0.107 61.009 61.300 -0.307 0.000 1.315 151 I CB 0.481 38.273 38.000 -0.346 0.000 1.223 151 I HN -0.094 nan 8.210 nan 0.000 0.441 152 Y N 1.532 121.800 120.300 -0.054 0.000 2.353 152 Y HA 0.595 5.146 4.550 0.001 0.000 0.340 152 Y C 1.126 176.992 175.900 -0.057 0.000 0.972 152 Y CA -0.669 57.404 58.100 -0.045 0.000 1.157 152 Y CB 1.036 39.476 38.460 -0.033 0.000 1.157 152 Y HN 0.011 nan 8.280 nan 0.000 0.495 153 A N 2.432 125.267 122.820 0.023 0.000 2.934 153 A HA -0.194 4.127 4.320 0.001 0.000 0.186 153 A C 0.607 178.201 177.584 0.016 0.000 0.968 153 A CA 1.405 53.444 52.037 0.003 0.000 1.058 153 A CB -0.663 18.339 19.000 0.002 0.000 0.780 153 A HN 0.743 nan 8.150 nan 0.000 0.567 154 D N 0.556 120.973 120.400 0.028 0.000 2.482 154 D HA 0.334 4.975 4.640 0.001 0.000 0.244 154 D C -0.825 175.500 176.300 0.042 0.000 1.242 154 D CA 0.331 54.347 54.000 0.027 0.000 1.097 154 D CB -0.098 40.718 40.800 0.026 0.000 1.109 154 D HN 0.071 nan 8.370 nan 0.000 0.510 155 V N 2.379 122.314 119.914 0.035 0.000 2.487 155 V HA 0.207 4.327 4.120 0.001 0.000 0.298 155 V C 0.481 176.647 176.094 0.120 0.000 1.028 155 V CA -0.944 61.396 62.300 0.066 0.000 0.860 155 V CB 2.309 34.161 31.823 0.048 0.000 0.991 155 V HN 0.152 nan 8.190 nan 0.000 0.427 156 K N 3.316 123.808 120.400 0.153 0.000 2.090 156 K HA 0.528 4.848 4.320 0.001 0.000 0.249 156 K C -0.682 176.076 176.600 0.264 0.000 0.995 156 K CA -0.790 55.605 56.287 0.179 0.000 0.914 156 K CB 1.247 33.799 32.500 0.087 0.000 1.057 156 K HN 0.373 nan 8.250 nan 0.000 0.462 157 L N 3.497 124.804 121.223 0.141 0.000 2.305 157 L HA 0.232 4.572 4.340 0.001 0.000 0.281 157 L C -0.694 176.069 176.870 -0.179 0.000 1.085 157 L CA -0.381 54.330 54.840 -0.215 0.000 0.813 157 L CB 0.685 42.622 42.059 -0.204 0.000 1.157 157 L HN 0.532 nan 8.230 nan 0.000 0.436 158 I N 7.710 128.128 120.570 -0.253 0.000 2.281 158 I HA 0.226 4.396 4.170 0.001 0.000 0.293 158 I C -1.411 174.591 176.117 -0.191 0.000 1.085 158 I CA -2.303 58.906 61.300 -0.152 0.000 1.257 158 I CB 0.390 38.320 38.000 -0.116 0.000 1.430 158 I HN 0.396 nan 8.210 nan 0.000 0.489 159 P HA -0.091 nan 4.420 nan 0.000 0.219 159 P C -0.114 176.850 177.300 -0.560 0.000 1.150 159 P CA 1.345 64.242 63.100 -0.339 0.000 0.814 159 P CB 0.330 31.867 31.700 -0.272 0.000 0.787 160 H N -0.501 118.538 119.070 -0.052 0.000 2.877 160 H HA 0.573 5.129 4.556 0.001 0.000 0.347 160 H C -0.084 175.221 175.328 -0.040 0.000 1.042 160 H CA -0.785 55.239 56.048 -0.041 0.000 1.276 160 H CB 1.637 31.382 29.762 -0.029 0.000 1.681 160 H HN -0.059 nan 8.280 nan 0.000 0.521 161 L N -0.736 120.526 121.223 0.065 0.000 2.502 161 L HA 0.843 5.184 4.340 0.001 0.000 0.253 161 L C -1.082 175.800 176.870 0.019 0.000 1.070 161 L CA -0.919 53.937 54.840 0.026 0.000 0.871 161 L CB 2.437 44.490 42.059 -0.009 0.000 1.487 161 L HN 0.405 nan 8.230 nan 0.000 0.408 162 T N -0.527 114.031 114.554 0.006 0.000 2.885 162 T HA 0.317 4.667 4.350 0.001 0.000 0.285 162 T C 1.065 175.761 174.700 -0.007 0.000 1.019 162 T CA 0.281 62.381 62.100 0.001 0.000 1.010 162 T CB 1.745 70.613 68.868 -0.000 0.000 1.022 162 T HN 0.924 nan 8.240 nan 0.000 0.466 163 T N 0.519 115.068 114.554 -0.008 0.000 2.869 163 T HA -0.223 4.128 4.350 0.001 0.000 0.270 163 T C 1.702 176.395 174.700 -0.012 0.000 1.082 163 T CA 1.456 63.549 62.100 -0.012 0.000 1.123 163 T CB -0.134 68.727 68.868 -0.013 0.000 0.856 163 T HN 0.495 nan 8.240 nan 0.000 0.499 164 Q N 1.444 121.238 119.800 -0.010 0.000 2.123 164 Q HA -0.004 4.337 4.340 0.001 0.000 0.196 164 Q C 1.624 177.618 176.000 -0.011 0.000 0.958 164 Q CA 1.533 57.330 55.803 -0.010 0.000 0.841 164 Q CB -0.332 28.400 28.738 -0.009 0.000 0.915 164 Q HN 0.527 nan 8.270 nan 0.000 0.455 165 D N 0.134 120.528 120.400 -0.010 0.000 2.084 165 D HA -0.152 4.488 4.640 0.001 0.000 0.194 165 D C 1.701 177.993 176.300 -0.014 0.000 0.990 165 D CA 1.387 55.381 54.000 -0.011 0.000 0.826 165 D CB -0.360 40.436 40.800 -0.008 0.000 0.971 165 D HN 0.316 nan 8.370 nan 0.000 0.453 166 L N 0.737 121.951 121.223 -0.015 0.000 2.017 166 L HA -0.074 4.266 4.340 0.001 0.000 0.208 166 L C 1.971 178.832 176.870 -0.015 0.000 1.073 166 L CA 1.593 56.422 54.840 -0.018 0.000 0.745 166 L CB -0.488 41.559 42.059 -0.020 0.000 0.894 166 L HN -0.166 nan 8.230 nan 0.000 0.432 167 R N 1.043 121.535 120.500 -0.014 0.000 2.265 167 R HA -0.236 4.105 4.340 0.001 0.000 0.256 167 R C 0.768 177.060 176.300 -0.013 0.000 1.120 167 R CA 2.110 58.202 56.100 -0.013 0.000 0.956 167 R CB -0.879 29.414 30.300 -0.012 0.000 0.925 167 R HN 0.532 nan 8.270 nan 0.000 0.448 168 K N 0.779 121.171 120.400 -0.014 0.000 2.363 168 K HA 0.187 4.507 4.320 0.001 0.000 0.240 168 K C -0.598 175.992 176.600 -0.017 0.000 1.169 168 K CA -0.226 56.052 56.287 -0.015 0.000 1.131 168 K CB 0.322 32.813 32.500 -0.015 0.000 1.771 168 K HN -0.037 nan 8.250 nan 0.000 0.380 169 I N 3.722 124.284 120.570 -0.014 0.000 2.442 169 I HA 0.135 4.305 4.170 0.001 0.000 0.279 169 I C -0.096 176.014 176.117 -0.012 0.000 1.081 169 I CA -0.727 60.564 61.300 -0.015 0.000 1.197 169 I CB 0.317 38.312 38.000 -0.009 0.000 1.394 169 I HN 0.290 nan 8.210 nan 0.000 0.488 184 L N 2.802 124.015 121.223 -0.016 0.000 2.541 184 L HA 0.347 4.687 4.340 0.001 0.000 0.266 184 L C -1.217 175.642 176.870 -0.019 0.000 0.966 184 L CA -0.820 54.007 54.840 -0.022 0.000 0.871 184 L CB 1.684 43.728 42.059 -0.024 0.000 1.232 184 L HN 0.161 nan 8.230 nan 0.000 0.408 185 D N 3.597 123.983 120.400 -0.023 0.000 2.411 185 D HA 0.246 4.887 4.640 0.001 0.000 0.251 185 D C -1.972 174.316 176.300 -0.020 0.000 1.201 185 D CA -1.365 52.623 54.000 -0.020 0.000 0.996 185 D CB 1.261 42.048 40.800 -0.022 0.000 1.101 185 D HN 0.179 nan 8.370 nan 0.000 0.504 186 P HA -0.225 nan 4.420 nan 0.000 0.214 186 P C 1.952 179.240 177.300 -0.020 0.000 1.169 186 P CA 0.897 63.986 63.100 -0.017 0.000 0.908 186 P CB 0.015 31.706 31.700 -0.014 0.000 0.791 187 L N 0.122 121.332 121.223 -0.021 0.000 2.013 187 L HA -0.160 4.181 4.340 0.001 0.000 0.212 187 L C 2.599 179.452 176.870 -0.028 0.000 1.073 187 L CA 2.417 57.244 54.840 -0.022 0.000 0.753 187 L CB -1.664 40.382 42.059 -0.021 0.000 0.890 187 L HN -0.033 nan 8.230 nan 0.000 0.432 188 A N -0.204 122.596 122.820 -0.033 0.000 1.883 188 A HA -0.231 4.090 4.320 0.001 0.000 0.217 188 A C 2.264 179.827 177.584 -0.035 0.000 1.186 188 A CA 2.362 54.375 52.037 -0.040 0.000 0.624 188 A CB -0.989 17.984 19.000 -0.045 0.000 0.822 188 A HN 0.568 nan 8.150 nan 0.000 0.444 189 I N -0.630 119.923 120.570 -0.029 0.000 2.226 189 I HA -0.265 3.906 4.170 0.001 0.000 0.245 189 I C 2.523 178.626 176.117 -0.024 0.000 1.100 189 I CA 1.847 63.132 61.300 -0.025 0.000 1.374 189 I CB -0.365 37.623 38.000 -0.021 0.000 1.057 189 I HN 0.402 nan 8.210 nan 0.000 0.413 190 K N 1.390 121.777 120.400 -0.023 0.000 2.044 190 K HA -0.219 4.102 4.320 0.001 0.000 0.210 190 K C 2.143 178.729 176.600 -0.024 0.000 1.049 190 K CA 1.659 57.933 56.287 -0.021 0.000 0.927 190 K CB 0.042 32.530 32.500 -0.019 0.000 0.713 190 K HN 0.161 nan 8.250 nan 0.000 0.443 191 I N 1.497 122.050 120.570 -0.028 0.000 2.163 191 I HA -0.213 3.958 4.170 0.001 0.000 0.240 191 I C 2.565 178.662 176.117 -0.033 0.000 1.081 191 I CA 1.247 62.528 61.300 -0.033 0.000 1.353 191 I CB -1.429 36.547 38.000 -0.040 0.000 1.054 191 I HN 0.189 nan 8.210 nan 0.000 0.407 192 V N -1.037 118.856 119.914 -0.035 0.000 2.568 192 V HA -0.209 3.912 4.120 0.001 0.000 0.253 192 V C 2.107 178.187 176.094 -0.025 0.000 1.072 192 V CA 1.540 63.820 62.300 -0.032 0.000 1.084 192 V CB -0.967 30.837 31.823 -0.032 0.000 0.676 192 V HN 0.397 nan 8.190 nan 0.000 0.469 193 E N 1.329 121.516 120.200 -0.023 0.000 2.014 193 E HA -0.142 4.209 4.350 0.001 0.000 0.190 193 E C 2.451 179.040 176.600 -0.018 0.000 0.980 193 E CA 1.197 57.586 56.400 -0.018 0.000 0.807 193 E CB -0.292 29.398 29.700 -0.017 0.000 0.770 193 E HN 0.751 nan 8.360 nan 0.000 0.451 194 R N 0.501 120.990 120.500 -0.019 0.000 2.170 194 R HA -0.060 4.281 4.340 0.001 0.000 0.242 194 R C 1.530 177.819 176.300 -0.018 0.000 1.145 194 R CA 1.778 57.868 56.100 -0.018 0.000 0.984 194 R CB -0.196 30.093 30.300 -0.018 0.000 0.869 194 R HN -0.079 nan 8.270 nan 0.000 0.455 195 S N 0.050 115.738 115.700 -0.021 0.000 2.554 195 S HA 0.199 4.669 4.470 0.001 0.000 0.226 195 S C -0.580 174.008 174.600 -0.019 0.000 0.980 195 S CA -0.437 57.750 58.200 -0.022 0.000 0.939 195 S CB 0.391 63.574 63.200 -0.028 0.000 0.832 195 S HN 0.319 nan 8.310 nan 0.000 0.486 196 K N 1.477 121.866 120.400 -0.017 0.000 3.689 196 K HA -0.170 4.150 4.320 0.001 0.000 0.276 196 K C -0.933 175.659 176.600 -0.014 0.000 0.932 196 K CA 0.451 56.729 56.287 -0.014 0.000 0.758 196 K CB -1.612 30.882 32.500 -0.011 0.000 1.500 196 K HN 0.442 nan 8.250 nan 0.000 0.448 197 I N 1.579 122.138 120.570 -0.018 0.000 2.336 197 I HA 0.196 4.367 4.170 0.001 0.000 0.292 197 I C 0.795 176.904 176.117 -0.013 0.000 0.991 197 I CA -0.809 60.481 61.300 -0.018 0.000 1.227 197 I CB 1.329 39.311 38.000 -0.030 0.000 1.366 197 I HN 0.224 nan 8.210 nan 0.000 0.466 198 R N 6.082 126.579 120.500 -0.004 0.000 2.265 198 R HA 0.543 4.883 4.340 0.001 0.000 0.314 198 R C -1.462 174.835 176.300 -0.006 0.000 1.053 198 R CA -0.486 55.614 56.100 -0.001 0.000 0.931 198 R CB 1.061 31.369 30.300 0.012 0.000 1.024 198 R HN 0.381 nan 8.270 nan 0.000 0.457 199 V N 5.705 125.610 119.914 -0.014 0.000 2.407 199 V HA 0.273 4.393 4.120 0.001 0.000 0.278 199 V C -0.156 175.921 176.094 -0.028 0.000 1.037 199 V CA -0.738 61.548 62.300 -0.024 0.000 0.900 199 V CB 1.174 32.978 31.823 -0.031 0.000 0.983 199 V HN 0.658 nan 8.190 nan 0.000 0.459 200 I N 5.640 126.191 120.570 -0.031 0.000 2.359 200 I HA 0.308 4.479 4.170 0.001 0.000 0.284 200 I C 0.010 176.094 176.117 -0.055 0.000 1.018 200 I CA -0.086 61.188 61.300 -0.044 0.000 1.173 200 I CB 1.640 39.619 38.000 -0.034 0.000 1.326 200 I HN 0.283 nan 8.210 nan 0.000 0.462 201 V N 8.129 128.001 119.914 -0.070 0.000 2.461 201 V HA 0.570 4.691 4.120 0.001 0.000 0.275 201 V C 0.292 176.334 176.094 -0.086 0.000 1.047 201 V CA -0.273 61.983 62.300 -0.073 0.000 0.955 201 V CB 0.886 32.662 31.823 -0.079 0.000 0.988 201 V HN 0.822 nan 8.190 nan 0.000 0.471 202 M N 3.233 122.786 119.600 -0.077 0.000 2.716 202 M HA 0.626 5.106 4.480 0.001 0.000 0.278 202 M C -0.838 175.404 176.300 -0.096 0.000 1.281 202 M CA -0.735 54.516 55.300 -0.081 0.000 0.814 202 M CB 1.942 34.503 32.600 -0.065 0.000 1.719 202 M HN 0.299 nan 8.290 nan 0.000 0.457 203 N N 0.997 119.636 118.700 -0.102 0.000 2.419 203 N HA 0.181 4.921 4.740 0.001 0.000 0.264 203 N C -0.088 175.374 175.510 -0.081 0.000 1.031 203 N CA -0.194 52.753 53.050 -0.171 0.000 0.951 203 N CB 0.804 39.209 38.487 -0.136 0.000 1.101 203 N HN 0.852 nan 8.380 nan 0.000 0.488 204 Y N 2.742 123.038 120.300 -0.007 0.000 2.569 204 Y HA 0.039 4.590 4.550 0.001 0.000 0.293 204 Y C 1.867 177.802 175.900 0.059 0.000 1.144 204 Y CA 0.361 58.450 58.100 -0.018 0.000 1.321 204 Y CB -0.459 37.977 38.460 -0.040 0.000 0.982 204 Y HN 0.414 nan 8.280 nan 0.000 0.558 205 R N 1.631 122.308 120.500 0.295 0.000 2.280 205 R HA 0.038 4.379 4.340 0.001 0.000 0.207 205 R C 0.736 177.109 176.300 0.121 0.000 1.043 205 R CA 0.861 57.098 56.100 0.229 0.000 1.006 205 R CB -0.202 30.163 30.300 0.109 0.000 0.885 205 R HN 0.412 nan 8.270 nan 0.000 0.467 206 K N -0.293 120.155 120.400 0.080 0.000 2.514 206 K HA 0.173 4.494 4.320 0.001 0.000 0.207 206 K C 0.820 177.436 176.600 0.026 0.000 1.035 206 K CA -0.170 56.139 56.287 0.037 0.000 1.113 206 K CB 0.467 32.970 32.500 0.005 0.000 0.846 206 K HN 0.112 nan 8.250 nan 0.000 0.491 207 L N 1.390 122.641 121.223 0.047 0.000 2.127 207 L HA -0.246 4.095 4.340 0.001 0.000 0.211 207 L C 1.391 178.260 176.870 -0.002 0.000 1.089 207 L CA 1.401 56.247 54.840 0.010 0.000 0.757 207 L CB -0.559 41.505 42.059 0.009 0.000 0.899 207 L HN 0.412 nan 8.230 nan 0.000 0.434 208 N N 0.029 118.739 118.700 0.016 0.000 2.609 208 N HA -0.152 4.588 4.740 0.001 0.000 0.190 208 N C 1.067 176.573 175.510 -0.007 0.000 1.157 208 N CA 0.666 53.721 53.050 0.007 0.000 0.918 208 N CB -0.159 38.340 38.487 0.019 0.000 0.978 208 N HN 0.282 nan 8.380 nan 0.000 0.448 209 R N -0.687 119.805 120.500 -0.013 0.000 2.629 209 R HA 0.257 4.598 4.340 0.001 0.000 0.408 209 R C 0.635 176.911 176.300 -0.040 0.000 1.057 209 R CA -0.296 55.791 56.100 -0.021 0.000 1.119 209 R CB 0.022 30.314 30.300 -0.012 0.000 1.403 209 R HN 0.102 nan 8.270 nan 0.000 0.576 210 I N 1.460 121.996 120.570 -0.056 0.000 2.194 210 I HA -0.311 3.860 4.170 0.001 0.000 0.246 210 I C 1.677 177.727 176.117 -0.111 0.000 1.093 210 I CA 1.666 62.915 61.300 -0.085 0.000 1.355 210 I CB 0.083 38.017 38.000 -0.110 0.000 1.046 210 I HN 0.101 nan 8.210 nan 0.000 0.413 211 I N 0.862 121.361 120.570 -0.119 0.000 2.091 211 I HA -0.326 3.845 4.170 0.001 0.000 0.239 211 I C 2.194 178.276 176.117 -0.059 0.000 1.061 211 I CA 1.804 63.031 61.300 -0.122 0.000 1.317 211 I CB -1.971 35.979 38.000 -0.083 0.000 1.031 211 I HN 0.323 nan 8.210 nan 0.000 0.401 212 D N 0.899 121.277 120.400 -0.036 0.000 2.178 212 D HA -0.142 4.499 4.640 0.001 0.000 0.201 212 D C 2.323 178.613 176.300 -0.018 0.000 0.980 212 D CA 0.973 54.964 54.000 -0.016 0.000 0.842 212 D CB 0.016 40.809 40.800 -0.012 0.000 0.948 212 D HN 0.273 nan 8.370 nan 0.000 0.472 213 I N 1.108 121.658 120.570 -0.033 0.000 2.208 213 I HA -0.212 3.958 4.170 0.001 0.000 0.245 213 I C 2.513 178.617 176.117 -0.022 0.000 1.097 213 I CA 0.807 62.086 61.300 -0.036 0.000 1.363 213 I CB -0.899 37.073 38.000 -0.048 0.000 1.051 213 I HN 0.058 nan 8.210 nan 0.000 0.413 214 L N 0.222 121.434 121.223 -0.020 0.000 2.376 214 L HA -0.144 4.196 4.340 0.001 0.000 0.219 214 L C 2.155 179.053 176.870 0.048 0.000 1.133 214 L CA 1.017 55.867 54.840 0.017 0.000 0.816 214 L CB -0.348 41.721 42.059 0.016 0.000 0.933 214 L HN 0.247 nan 8.230 nan 0.000 0.449 215 K N -0.240 120.181 120.400 0.036 0.000 2.361 215 K HA 0.205 4.526 4.320 0.001 0.000 0.194 215 K C 0.970 177.600 176.600 0.049 0.000 1.032 215 K CA 0.554 56.870 56.287 0.049 0.000 1.048 215 K CB 0.491 33.016 32.500 0.041 0.000 0.842 215 K HN 0.249 nan 8.250 nan 0.000 0.526 216 G N 2.592 111.412 108.800 0.033 0.000 2.303 216 G HA2 -0.232 3.728 3.960 0.001 0.000 0.260 216 G HA3 -0.232 3.728 3.960 0.001 0.000 0.260 216 G C -0.251 174.666 174.900 0.028 0.000 1.106 216 G CA -0.103 45.018 45.100 0.036 0.000 0.900 216 G HN 0.426 nan 8.290 nan 0.000 0.495 217 E N -0.771 119.434 120.200 0.008 0.000 2.887 217 E HA 0.365 4.715 4.350 0.001 0.000 0.206 217 E C 0.158 176.754 176.600 -0.007 0.000 0.983 217 E CA -0.138 56.266 56.400 0.007 0.000 1.141 217 E CB 1.044 30.752 29.700 0.012 0.000 1.061 217 E HN 0.460 nan 8.360 nan 0.000 0.468 218 E N -0.188 119.999 120.200 -0.022 0.000 2.407 218 E HA 0.177 4.528 4.350 0.001 0.000 0.279 218 E C -1.188 175.382 176.600 -0.050 0.000 1.012 218 E CA -0.720 55.663 56.400 -0.029 0.000 0.800 218 E CB 1.689 31.373 29.700 -0.026 0.000 1.276 218 E HN -0.117 nan 8.360 nan 0.000 0.452 219 V N 3.205 123.090 119.914 -0.048 0.000 2.506 219 V HA 0.345 4.465 4.120 0.001 0.000 0.296 219 V C -0.130 175.910 176.094 -0.090 0.000 1.004 219 V CA 1.504 63.764 62.300 -0.067 0.000 1.150 219 V CB -0.927 30.869 31.823 -0.045 0.000 0.911 219 V HN 0.692 nan 8.190 nan 0.000 0.476 220 S N 3.192 118.814 115.700 -0.131 0.000 2.622 220 S HA 0.442 4.912 4.470 0.001 0.000 0.275 220 S C -0.975 173.508 174.600 -0.196 0.000 1.112 220 S CA -0.926 57.187 58.200 -0.145 0.000 0.837 220 S CB 1.592 64.724 63.200 -0.114 0.000 1.082 220 S HN 0.470 nan 8.310 nan 0.000 0.456 221 S N 1.344 116.933 115.700 -0.185 0.000 2.448 221 S HA 0.515 4.986 4.470 0.001 0.000 0.320 221 S C -0.307 174.208 174.600 -0.143 0.000 1.071 221 S CA -0.673 57.410 58.200 -0.194 0.000 1.113 221 S CB 0.076 63.159 63.200 -0.195 0.000 0.972 221 S HN 0.602 nan 8.310 nan 0.000 0.465 222 I N 4.279 124.759 120.570 -0.150 0.000 2.282 222 I HA 0.239 4.410 4.170 0.001 0.000 0.290 222 I C -0.664 175.438 176.117 -0.025 0.000 1.090 222 I CA -0.623 60.635 61.300 -0.071 0.000 1.231 222 I CB 0.296 38.274 38.000 -0.036 0.000 1.434 222 I HN 0.439 nan 8.210 nan 0.000 0.487 223 I N 6.266 126.819 120.570 -0.028 0.000 2.533 223 I HA 0.037 4.207 4.170 0.001 0.000 0.284 223 I C 0.717 176.834 176.117 0.001 0.000 1.109 223 I CA 0.361 61.651 61.300 -0.016 0.000 1.412 223 I CB 0.056 38.041 38.000 -0.025 0.000 1.396 223 I HN 0.407 nan 8.210 nan 0.000 0.543 224 E N 8.299 128.504 120.200 0.009 0.000 2.204 224 E HA 0.386 4.737 4.350 0.001 0.000 0.276 224 E C -2.370 174.230 176.600 0.000 0.000 0.974 224 E CA -2.227 54.179 56.400 0.011 0.000 0.815 224 E CB 1.213 30.924 29.700 0.019 0.000 1.119 224 E HN 0.255 nan 8.360 nan 0.000 0.393 225 P HA 0.125 nan 4.420 nan 0.000 0.287 225 P C -0.382 176.914 177.300 -0.007 0.000 1.281 225 P CA -0.233 62.863 63.100 -0.007 0.000 0.781 225 P CB 0.968 32.663 31.700 -0.008 0.000 0.903 226 V N 0.000 119.909 119.914 -0.008 0.000 2.409 226 V HA 0.000 4.120 4.120 0.001 0.000 0.244 226 V CA 0.000 62.295 62.300 -0.008 0.000 1.235 226 V CB 0.000 31.818 31.823 -0.008 0.000 1.184 226 V HN 0.000 nan 8.190 nan 0.000 0.556